Supplementary Material attached to the paper Author: K.-F. Song, A.-W. Liu, H.-Y. Ni, and S.-M. Hu Title: ˇ°Fourier transform spectroscopy of nitrous oxide 15N14N16O isotopologue in the 3500-9000cm-1 regionˇ± Note: Observed wavenumbers (cm-1) and rotational assignment of the bands recorded between 3500 and 9000 cm-1. The calculated wavenumbers were obtained by using the spectroscopic parameters given in Table 2 of the paper. The frequency is in the unit of cm-1 and obs.-calc. in the unit of 10-3cm-1. The lines marked by *, ¦¤ and # were not used to obtain the ro-vibrational parameters. The below footnotes indicate: * - lines overlapped by atmospheric water lines ? - lines overlapped by other N2O lines, # - perturbed lines 2001e<--- 0200e band centerd at 3519.95cm-1 line obs calc obs-calc P 41 3474.97077 3474.97187 -1.10 P 39 3477.70027 3477.70323 -2.96 ? P 36 3481.69809 3481.70154 -3.45 ? P 35 3483.00902 3483.00773 1.29 P 34 3484.30028 3484.30054 -0.26 P 32 3486.84567 3486.84576 -0.10 P 32 3486.84567 3486.84576 -0.10 P 31 3488.09842 3488.09807 0.35 P 29 3490.56262 3490.56177 0.85 P 28 3491.77368 3491.77307 0.61 P 27 3492.96891 3492.97059 -1.68 P 25 3495.32655 3495.32412 2.43 ? P 24 3496.48425 3496.48002 4.23 ? P 23 3497.62204 3497.62195 0.09 P 22 3498.75065 3498.74987 0.78 P 21 3499.86123 3499.86373 -2.50 ? P 20 3500.96363 3500.96350 0.13 P 19 3502.04869 3502.04912 -0.43 P 18 3503.12300 3503.12056 2.44 P 17 3504.16994 3504.17778 -7.84 * P 16 3505.22198 3505.22075 1.23 P 15 3506.24837 3506.24943 -1.06 P 14 3507.26182 3507.26379 -1.97 P 13 3508.26480 3508.26380 1.00 P 12 3509.24902 3509.24942 -0.41 P 10 3511.17957 3511.17743 2.14 ? P 9 3512.12356 3512.11975 3.81 ? P 7 3513.96118 3513.96094 0.24 P 6 3514.85693 3514.85976 -2.83 ? P 5 3515.74332 3515.74405 -0.73 P 4 3516.61338 3516.61379 -0.41 P 3 3517.46672 3517.46896 -2.24 ? P 2 3518.31028 3518.30956 0.72 P 1 3519.13610 3519.13558 0.52 R 0 3520.73892 3520.74383 -4.91 ? R 1 3521.52609 3521.52606 0.03 R 2 3522.29674 3522.29369 3.05 * R 4 3523.78501 3523.78514 -0.13 R 5 3524.50803 3524.50897 -0.94 R 6 3525.21928 3525.21822 1.06 R 7 3525.91309 3525.91288 0.21 R 8 3526.59381 3526.59297 0.84 R 9 3527.25918 3527.25850 0.68 R 10 3527.91022 3527.90949 0.73 R 11 3528.54492 3528.54595 -1.03 R 12 3529.16832 3529.16789 0.43 R 13 3529.77393 3529.77534 -1.41 R 14 3530.36818 3530.36831 -0.13 R 15 3530.94538 3530.94683 -1.45 R 16 3531.50946 3531.51092 -1.46 R 17 3532.06197 3532.06061 1.36 R 18 3532.59480 3532.59593 -1.13 R 19 3533.11662 3533.11690 -0.28 R 20 3533.62485 3533.62355 1.30 R 21 3534.11791 3534.11593 1.98 ? R 22 3534.59306 3534.59405 -0.99 R 23 3535.05766 3535.05796 -0.30 R 24 3535.50731 3535.50770 -0.39 R 25 3535.94551 3535.94329 2.22 R 26 3536.37064 3536.36479 5.85 ? R 27 3536.77165 3536.77224 -0.59 R 28 3537.16432 3537.16566 -1.34 R 29 3537.54295 3537.54512 -2.17 ? R 30 3537.91145 3537.91065 0.80 R 31 3538.26228 3538.26231 -0.03 R 32 3538.59927 3538.60013 -0.86 R 33 3538.91931 3538.92417 -4.86 ? R 34 3539.23413 3539.23447 -0.34 R 36 3539.81441 3539.81408 0.33 R 37 3540.09157 3540.08349 8.08 ? R 39 3540.58275 3540.58179 0.96 R 40 3540.81062 3540.81079 -0.17 R 41 3541.03102 3541.02642 4.60 ? 0820e<--- 0220e band centerd at 3566.54cm-1 line obs calc obs-calc P 43 3530.99486 3531.00913 -14.27 ? P 41 3532.65602 3532.65657 -0.55 P 40 3533.47856 3533.48179 -3.23 ? P 39 3534.30814 3534.30795 0.19 P 38 3535.13552 3535.13499 0.53 P 36 3536.79410 3536.79149 2.61 P 35 3537.62079 3537.62082 -0.03 P 34 3538.44775 3538.45078 -3.03 ? P 33 3539.28288 3539.28130 1.58 P 32 3540.11448 3540.11231 2.17 P 31 3540.94681 3540.94374 3.07 ? P 30 3541.77478 3541.77552 -0.74 P 29 3542.60703 3542.60755 -0.52 P 28 3543.44010 3543.43978 0.32 P 27 3544.27188 3544.27212 -0.24 P 26 3545.10562 3545.10450 1.12 P 25 3545.93532 3545.93683 -1.51 P 24 3546.77463 3546.76905 5.58 ? P 23 3547.59970 3547.60108 -1.38 P 22 3548.43128 3548.43284 -1.56 P 21 3549.26510 3549.26427 0.83 P 20 3550.09593 3550.09528 0.65 P 18 3551.75843 3551.75581 2.62 P 17 3552.59758 3552.58519 12.39 ? P 16 3553.41198 3553.41389 -1.91 * P 15 3554.23976 3554.24186 -2.10 ? P 14 3555.06679 3555.06904 -2.25 ? P 13 3555.89386 3555.89536 -1.51 ? P 12 3556.71999 3556.72080 -0.81 P 11 3557.54321 3557.54528 -2.07 P 10 3558.36710 3558.36877 -1.67 P 9 3559.19060 3559.19123 -0.63 P 8 3560.01300 3560.01262 0.38 P 7 3560.83458 3560.83290 1.68 P 6 3561.65263 3561.65205 0.58 P 5 3562.47051 3562.47003 0.48 P 4 3563.29660 3563.28683 9.77 ? P 3 3564.09892 3564.10242 -3.50 ? R 1 3568.15764 3568.16191 -4.27 ? R 2 3568.97878 3568.97010 8.68 ? R 3 3569.77698 3569.77706 -0.08 R 4 3570.58298 3570.58281 0.17 R 5 3571.38764 3571.38736 0.28 R 6 3572.19011 3572.19074 -0.63 R 7 3572.99290 3572.99297 -0.07 R 8 3573.79482 3573.79408 0.74 R 9 3574.59431 3574.59409 0.22 R 10 3575.39211 3575.39306 -0.95 R 11 3576.18787 3576.19101 -3.14 ? R 12 3576.98425 3576.98799 -3.74 ? R 13 3577.77680 3577.78405 -7.25 ? R 17 3580.96133 3580.96002 1.31 R 18 3581.75081 3581.75224 -1.43 R 19 3582.54426 3582.54386 0.40 R 20 3583.33680 3583.33495 1.85 R 21 3584.12636 3584.12557 0.79 R 22 3584.91404 3584.91580 -1.76 R 23 3585.70639 3585.70570 0.69 R 24 3586.49764 3586.49534 2.30 ? R 26 3588.07962 3588.07413 5.49 ? R 28 3589.66012 3589.65272 7.40 ? R 29 3590.45078 3590.44212 8.66 ? R 31 3592.01829 3592.02148 -3.19 R 32 3592.81197 3592.81158 0.39 R 33 3593.59741 3593.60204 -4.63 * R 34 3594.39105 3594.39294 -1.89 R 35 3595.18250 3595.18432 -1.82 R 36 3595.97120 3595.97626 -5.06 ? R 37 3596.76237 3596.76880 -6.43 * R 38 3597.56358 3597.56200 1.58 R 39 3598.35526 3598.35590 -0.64 0820f<--- 0220f band centerd at 3566.54cm-1 line obs calc obs-calc P 43 3530.36818 3530.36531 2.87 ? P 42 3531.24165 3531.24145 0.20 ? P 41 3532.10699 3532.11582 -8.83 ? P 40 3532.98257 3532.98838 -5.81 ? P 39 3533.85924 3533.85913 0.11 P 38 3534.72845 3534.72805 0.40 P 37 3535.59465 3535.59514 -0.49 P 36 3536.45951 3536.46040 -0.89 * P 35 3537.32355 3537.32384 -0.29 P 34 3538.17775 3538.18544 -7.69 ? P 33 3539.04125 3539.04524 -3.99 ? P 31 3540.75923 3540.75945 -0.22 P 30 3541.61517 3541.61389 1.28 P 29 3542.46602 3542.46658 -0.56 P 28 3543.31663 3543.31755 -0.92 P 27 3544.16422 3544.16681 -2.60 * P 26 3545.01530 3545.01440 0.90 P 25 3545.86140 3545.86033 1.07 P 24 3546.69851 3546.70463 -6.12? P 23 3547.55230 3547.54733 4.96? P 22 3548.38965 3548.38846 1.19 * P 21 3549.22488 3549.22804 -3.16 P 20 3550.06329 3550.06610 -2.81 P 19 3550.90586 3550.90267 3.19 ?* P 18 3551.73685 3551.73777 -0.92 P 17 3552.57318 3552.57143 1.75 * P 16 3553.41198 3553.40368 8.30 * P 15 3554.23976 3554.23453 5.23 ? P 14 3555.06679 3555.06402 2.77 P 13 3555.89386 3555.89216 1.70 P 12 3556.71999 3556.71897 1.02 P 11 3557.54321 3557.54448 -1.27 P 10 3558.36710 3558.36870 -1.60 P 9 3559.19060 3559.19164 -1.04 P 8 3560.01300 3560.01333 -0.33 P 7 3560.83458 3560.83377 0.81 P 6 3561.65263 3561.65298 -0.35 P 5 3562.47051 3562.47096 -0.45 P 4 3563.29660 3563.28772 8.88 ? P 3 3564.09892 3564.10326 -4.34 ? R 1 3568.15764 3568.16274 -5.10 ? R 2 3568.97878 3568.97096 7.82 ? R 3 3569.77698 3569.77794 -0.96 R 4 3570.58298 3570.58366 -0.68 R 5 3571.38764 3571.38811 -0.47 R 6 3572.19011 3572.19127 -1.16 R 7 3572.99290 3572.99312 -0.22 R 8 3573.79482 3573.79364 1.18 R 9 3574.59431 3574.59282 1.49 R 10 3575.39211 3575.39062 1.49 R 11 3576.18787 3576.18702 0.85 R 12 3576.98425 3576.98200 2.25 R 13 3577.77680 3577.77552 1.29 R 14 3578.56972 3578.56755 2.17 * R 15 3579.36557 3579.35806 7.51 ? R 16 3580.14603 3580.14703 -1.00 R 17 3580.93508 3580.93442 0.66 R 18 3581.71950 3581.72018 -0.68 R 19 3582.50220 3582.50430 -2.10 R 20 3583.27748 3583.28673 -9.25 * R 21 3584.06688 3584.06744 -0.56 R 22 3584.84248 3584.84639 -3.91 ? R 23 3585.61807 3585.62355 -5.48 * R 24 3586.40186 3586.39888 2.98 R 26 3587.94732 3587.94393 3.39 ? R 28 3589.48160 3589.48128 0.32 R 29 3590.24013 3590.24698 -6.85 * R 30 3591.01019 3591.01067 -0.48 R 31 3591.77405 3591.77232 1.73 R 32 3592.53034 3592.53191 -1.57 R 33 3593.28938 3593.28940 -0.03 R 36 3595.55307 3595.54923 3.84 * R 39 3597.79036 3597.78987 0.49 ? 0800e<--- 0200e band centerd at 3566.87cm-1 line obs calc obs-calc P 45 3528.35523 3528.35006 5.17 ? P 44 3529.27914 3529.28000 -0.86 P 43 3530.19904 3530.20519 -6.15 ? P 42 3531.12657 3531.12570 0.87 P 41 3532.03970 3532.04161 -1.91 P 40 3532.95511 3532.95297 2.14 ? P 39 3533.85924 3533.85989 -0.65 P 38 3534.76297 3534.76243 0.54 P 37 3535.66614 3535.66071 5.43 ? P 36 3536.55549 3536.55481 0.68 P 35 3537.44400 3537.44485 -0.85 P 34 3538.32924 3538.33092 -1.68 P 33 3539.21118 3539.21314 -1.97 P 32 3540.09157 3540.09163 -0.06 P 31 3540.97039 3540.96649 3.90 ? P 30 3541.83912 3541.83785 1.27 P 29 3542.70751 3542.70582 1.69 P 28 3543.57075 3543.57052 0.23 P 27 3544.43514 3544.43208 3.07 ? P 26 3545.28881 3545.29059 -1.78 P 25 3546.14479 3546.14620 -1.41 P 24 3546.99846 3546.99901 -0.55 P 23 3547.84927 3547.84913 0.14 P 22 3548.69549 3548.69668 -1.19 P 21 3549.53915 3549.54177 -2.62 ? P 20 3550.38270 3550.38451 -1.81 P 19 3551.22590 3551.22500 0.91 P 18 3552.06929 3552.06333 5.96 ? P 17 3552.90024 3552.89962 0.62 P 16 3553.73700 3553.73395 3.05 * P 15 3554.56811 3554.56641 1.70 P 14 3555.39401 3555.39708 -3.07 ? P 13 3556.22673 3556.22604 0.69 P 12 3557.05638 3557.05338 3.00 * P 11 3557.87788 3557.87914 -1.27 P 10 3558.70197 3558.70341 -1.44 P 9 3559.52520 3559.52624 -1.04 P 8 3560.34681 3560.34767 -0.86 P 4 3563.62190 3563.62031 1.59 ? R 5 3571.71290 3571.71579 -2.89 ? R 6 3572.51863 3572.51829 0.34 R 7 3573.31211 3573.31937 -7.26 ? R 9 3574.92160 3574.91701 4.59 * R 10 3575.71579 3575.71344 2.35 R 11 3576.50814 3576.50819 -0.05 R 12 3577.30217 3577.30118 0.99 R 13 3578.09279 3578.09231 0.48 R 14 3578.88055 3578.88151 -0.96 R 15 3579.66952 3579.66867 0.85 R 16 3580.45347 3580.45370 -0.23 R 17 3581.23743 3581.23649 0.94 R 18 3582.01781 3582.01694 0.87 R 19 3582.79481 3582.79493 -0.12 R 20 3583.56880 3583.57036 -1.56 R 21 3584.34200 3584.34310 -1.10 R 22 3585.11441 3585.11304 1.37 R 23 3585.87423 3585.88004 -5.81 ? R 24 3586.64308 3586.64400 -0.92 R 25 3587.40522 3587.40478 0.44 R 26 3588.16374 3588.16225 1.49 R 28 3589.66012 3589.66676 -6.64 ? R 30 3591.15779 3591.15652 1.27 R 31 3591.90219 3591.89555 6.64 ? R 32 3592.62651 3592.63051 -4.00 * R 33 3593.36177 3593.36128 0.49 R 34 3594.08906 3594.08775 1.31 R 36 3595.52804 3595.52729 0.75 R 37 3596.23752 3596.24015 -2.63 * R 38 3596.94873 3596.94826 0.47 R 39 3597.64997 3597.65153 -1.56 R 41 3599.04524 3599.04318 2.06 R 44 3601.08953 3601.09231 -2.78 ? 2310e<--- 0110e band centerd at 3577.38cm-1 line obs calc obs-calc P 60 3524.13193 3524.13481 -2.88 ? P 59 3525.11839 3525.11686 1.54 ? P 58 3526.09842 3526.09499 3.43 ? P 57 3527.07285 3527.06925 3.60 ? P 56 3528.04030 3528.03967 0.64 P 54 3529.97197 3529.96911 2.86 ? P 52 3531.87949 3531.88361 -4.12 ? P 51 3532.83498 3532.83536 -0.38 P 50 3533.78185 3533.78348 -1.63 P 49 3534.73353 3534.72802 5.51 ? P 48 3535.66614 3535.66902 -2.88 ? P 47 3536.60630 3536.60652 -0.21 P 46 3537.54296 3537.54055 2.41 P 45 3538.47076 3538.47117 -0.41 P 44 3539.39680 3539.39840 -1.60 P 43 3540.32317 3540.32230 0.88 P 42 3541.24119 3541.24289 -1.70 P 41 3542.15897 3542.16023 -1.26 P 40 3543.07310 3543.07435 -1.24 P 39 3543.98398 3543.98529 -1.31 P 38 3544.89305 3544.89309 -0.04 P 37 3545.79973 3545.79779 1.94 P 36 3546.69852 3546.69943 -0.91 P 35 3547.59970 3547.59805 1.65 P 34 3548.49327 3548.49369 -0.41 P 33 3549.38704 3549.38638 0.67 P 32 3550.27610 3550.27616 -0.05 P 31 3551.16407 3551.16306 1.00 P 30 3552.04865 3552.04713 1.52 P 29 3552.92912 3552.92840 0.73 P 28 3553.80665 3553.80689 -0.24 P 27 3554.68174 3554.68265 -0.91 P 26 3555.55499 3555.55570 -0.71 P 25 3556.42459 3556.42608 -1.49 P 24 3557.29341 3557.29382 -0.41 P 23 3558.15818 3558.15894 -0.76 P 22 3559.02068 3559.02147 -0.79 P 21 3559.88239 3559.88144 0.95 P 20 3560.73826 3560.73888 -0.62 P 19 3561.59264 3561.59381 -1.17 P 18 3562.44600 3562.44624 -0.25 P 17 3563.29661 3563.29622 0.39 P 16 3564.14298 3564.14374 -0.76 P 15 3564.98826 3564.98885 -0.59 P 14 3565.83070 3565.83154 -0.83 P 13 3566.67233 3566.67184 0.49 P 12 3567.50890 3567.50977 -0.87 P 11 3568.34468 3568.34533 -0.65 P 10 3569.17779 3569.17854 -0.76 P 9 3570.00874 3570.00942 -0.68 P 8 3570.83887 3570.83796 0.91 P 7 3571.66508 3571.66419 0.89 P 6 3572.48913 3572.48809 1.03 P 5 3573.31212 3573.30969 2.42 ? P 4 3574.13011 3574.12899 1.13 P 3 3574.94801 3574.94597 2.04 ? P 2 3575.76135 3575.76066 0.69 ? R 1 3578.99813 3578.99632 1.81 ? R 2 3579.80006 3579.79945 0.62 R 3 3580.60132 3580.60024 1.08 R 4 3581.39861 3581.39869 -0.08 R 5 3582.19378 3582.19478 -1.01 R 6 3582.98703 3582.98851 -1.49 R 7 3583.77902 3583.77986 -0.84 R 8 3584.56964 3584.56881 0.83 R 9 3585.35508 3585.35535 -0.27 R 10 3586.13892 3586.13945 -0.54 R 11 3586.92200 3586.92110 0.90 R 12 3587.70015 3587.70028 -0.13 R 13 3588.47786 3588.47695 0.91 R 14 3589.25126 3589.25110 0.15 R 15 3590.02391 3590.02271 1.20 R 16 3590.78977 3590.79173 -1.96 * R 17 3591.55818 3591.55815 0.03 R 18 3592.32307 3592.32194 1.13 R 19 3593.08238 3593.08306 -0.68 R 20 3593.84232 3593.84148 0.84 R 21 3594.59720 3594.59717 0.02 R 22 3595.34509 3595.35010 -5.01 ? R 23 3596.10169 3596.10022 1.48 R 24 3596.84700 3596.84750 -0.50 R 25 3597.59081 3597.59191 -1.10 R 26 3598.33278 3598.33340 -0.62 R 27 3599.07310 3599.07193 1.17 R 28 3599.80464 3599.80747 -2.84 ? R 29 3600.54060 3600.53997 0.63 R 30 3601.26884 3601.26939 -0.55 R 32 3602.71888 3602.71882 0.07 R 33 3603.43711 3603.43873 -1.62 R 34 3604.15707 3604.15539 1.68 R 35 3604.86993 3604.86874 1.19 R 36 3605.57776 3605.57874 -0.98 R 37 3606.28634 3606.28535 1.00 R 38 3606.99332 3606.98851 4.81 ? R 39 3607.68753 3607.68818 -0.65 R 41 3609.07822 3609.07684 1.38 R 42 3609.76314 3609.76574 -2.60 ? R 43 3610.45026 3610.45096 -0.70 R 44 3611.12796 3611.13244 -4.48 * R 45 3611.81174 3611.81014 1.61 R 46 3612.48482 3612.48400 0.82 R 47 3613.15385 3613.15399 -0.14 R 48 3613.82057 3613.82005 0.52 ? R 49 3614.47539 3614.48213 -6.75 * R 51 3615.79435 3615.79419 0.16 R 52 3616.44349 3616.44407 -0.57 2310f<--- 0110f band centerd at 3577.38cm-1 line obs calc obs-calc P 55 3532.90393 3532.90824 -4.31 ? P 54 3533.73567 3533.73611 -0.44 P 53 3534.56209 3534.56202 0.07 P 52 3535.38576 3535.38607 -0.31 P 51 3536.21334 3536.20835 4.99 ? P 50 3537.02956 3537.02895 0.61 P 49 3537.84657 3537.84796 -1.39 P 48 3538.66495 3538.66546 -0.51 P 47 3539.48264 3539.48155 1.09 P 46 3540.29649 3540.29629 0.20 P 45 3541.11093 3541.10979 1.15 P 44 3541.92466 3541.92210 2.56 ? P 43 3542.73211 3542.73332 -1.21 P 42 3543.54290 3543.54351 -0.61 P 41 3544.35423 3544.35276 1.47 P 40 3545.15921 3545.16113 -1.92 * P 39 3545.97012 3545.96870 1.42 P 38 3546.77463 3546.77553 -0.90 P 37 3547.57961 3547.58169 -2.08 ? P 36 3548.38965 3548.38724 2.41 * P 35 3549.19381 3549.19226 1.55 P 34 3550.00087 3549.99679 4.08 * P 33 3550.80149 3550.80091 0.58 P 32 3551.60643 3551.60466 1.77 P 31 3552.40941 3552.40811 1.30 P 30 3553.21306 3553.21130 1.76 P 29 3554.01498 3554.01430 0.68 P 28 3554.81796 3554.81714 0.82 P 27 3555.61976 3555.61988 -0.12 P 26 3556.42459 3556.42257 2.02 P 25 3557.22431 3557.22525 -0.95 P 24 3558.02666 3558.02797 -1.31 P 23 3558.82988 3558.83076 -0.88 P 22 3559.63282 3559.63366 -0.84 P 21 3560.43607 3560.43672 -0.65 P 20 3561.24007 3561.23996 0.11 P 19 3562.04329 3562.04342 -0.13 P 17 3563.65097 3563.65113 -0.17 P 16 3564.45430 3564.45544 -1.14 P 15 3565.25838 3565.26009 -1.71 P 13 3566.87168 3566.87049 1.19 P 12 3567.67482 3567.67628 -1.46 P 11 3568.48270 3568.48250 0.20 P 10 3569.28937 3569.28916 0.21 P 9 3570.09737 3570.09627 1.10 P 8 3570.90419 3570.90385 0.34 P 7 3571.71290 3571.71191 0.99 P 6 3572.51863 3572.52045 -1.82 P 5 3573.33138 3573.32949 1.89 P 4 3574.13954 3574.13904 0.50 P 3 3574.94801 3574.94908 -1.07 ? P 2 3575.76134 3575.75963 1.71 ? R 1 3579.00711 3579.00687 0.24 R 2 3579.82607 3579.81991 6.16 * R 3 3580.63384 3580.63343 0.41 R 4 3581.44694 3581.44741 -0.47 R 5 3582.26189 3582.26184 0.05 R 6 3583.07609 3583.07671 -0.62 R 7 3583.89135 3583.89200 -0.65 R 8 3584.70865 3584.70769 0.96 R 9 3585.52485 3585.52375 1.10 R 10 3586.34282 3586.34017 2.65 * R 11 3587.15635 3587.15692 -0.58 R 12 3587.97498 3587.97398 1.00 R 13 3588.79056 3588.79131 -0.75 R 14 3589.60904 3589.60889 0.15 R 15 3590.42673 3590.42668 0.05 R 16 3591.24340 3591.24465 -1.25 R 17 3592.06341 3592.06276 0.65 R 18 3592.87988 3592.88097 -1.09 R 19 3593.70005 3593.69925 0.80 R 20 3594.51633 3594.51756 -1.23 R 22 3596.15305 3596.15406 -1.01 R 23 3596.97412 3596.97216 1.96 R 24 3597.79036 3597.79010 0.26 R 25 3598.60597 3598.60783 -1.86 R 26 3599.42566 3599.42529 0.37 R 27 3600.24116 3600.24243 -1.27 R 28 3601.05889 3601.05920 -0.31 R 29 3601.87643 3601.87552 0.91 R 30 3602.69169 3602.69136 0.33 R 31 3603.50989 3603.50663 3.26 * R 32 3604.31915 3604.32128 -2.13 * R 33 3605.13362 3605.13524 -1.62 R 34 3605.94782 3605.94845 -0.63 R 35 3606.76038 3606.76083 -0.45 R 37 3608.38076 3608.38283 -2.07 ? R 39 3610.00301 3610.00065 2.36 ? R 41 3611.61215 3611.61366 -1.51 R 42 3612.41698 3612.41817 -1.19 R 43 3613.21968 3613.22123 -1.55 R 44 3614.02125 3614.02276 -1.51 R 45 3614.82470 3614.82267 2.03 R 46 3615.61881 3615.62087 -2.06 ? R 47 3616.41755 3616.41726 0.29 R 48 3617.21253 3617.21177 0.76 R 49 3618.00601 3618.00429 1.72 R 50 3618.79299 3618.79472 -1.74 R 52 3620.36971 3620.36895 0.76 R 53 3621.15378 3621.15254 1.25 ? R 54 3621.93503 3621.93363 1.40 ? R 55 3622.70987 3622.71214 -2.27 ? R 56 3623.48245 3623.48795 -5.50 ? R 57 3624.25506 3624.26095 -5.89 ? R 59 3625.79573 3625.79809 -2.36 ? 2200e<--- 0000e band centerd at 3589.93cm-1 line obs calc obs-calc P 70 3529.63333 3529.63266 0.67 P 69 3530.59555 3530.59756 -2.01 P 68 3531.55747 3531.55850 -1.03 P 67 3532.51438 3532.51544 -1.06 * P 66 3533.46924 3533.46837 0.87 ? P 65 3534.42371 3534.41725 6.46 ? P 64 3535.36375 3535.36207 1.68 P 62 3537.24404 3537.23954 4.50 ? P 61 3538.17775 3538.17220 5.55 ? P 60 3539.10175 3539.10082 0.93 P 59 3540.02589 3540.02543 0.46 P 58 3540.94681 3540.94607 0.74 P 57 3541.86369 3541.86276 0.93 P 56 3542.77695 3542.77554 1.41 P 55 3543.68351 3543.68447 -0.96 P 54 3544.58764 3544.58959 -1.95 P 53 3545.48985 3545.49095 -1.10 P 52 3546.38675 3546.38862 -1.87 P 51 3547.28244 3547.28266 -0.22 P 50 3548.17256 3548.17313 -0.57 P 49 3549.06001 3549.06011 -0.10 P 48 3549.94356 3549.94366 -0.10 P 47 3550.82379 3550.82387 -0.08 P 46 3551.70059 3551.70082 -0.23 P 45 3552.57415 3552.57457 -0.42 P 44 3553.44514 3553.44523 -0.09 P 43 3554.31325 3554.31286 0.39 P 42 3555.17754 3555.17756 -0.02 P 41 3556.03890 3556.03941 -0.52 P 40 3556.89861 3556.89851 0.10 P 39 3557.75485 3557.75494 -0.09 P 38 3558.60872 3558.60878 -0.06 P 37 3559.46041 3559.46014 0.27 P 36 3560.30935 3560.30909 0.26 P 35 3561.15764 3561.15574 1.90 P 34 3562.00039 3562.00017 0.22 P 33 3562.84404 3562.84246 1.58 P 32 3563.68135 3563.68271 -1.36 ? P 31 3564.52125 3564.52101 0.24 P 30 3565.35851 3565.35744 1.07 P 29 3566.19340 3566.19208 1.32 P 28 3567.02345 3567.02503 -1.58 P 27 3567.85653 3567.85635 0.18 P 26 3568.68460 3568.68615 -1.55 P 25 3569.51505 3569.51448 0.57 P 24 3570.34248 3570.34144 1.04 P 23 3571.16712 3571.16709 0.03 P 22 3571.98991 3571.99151 -1.60 P 21 3572.81512 3572.81476 0.36 P 20 3573.63541 3573.63692 -1.51 P 19 3574.45928 3574.45805 1.23 P 18 3575.27780 3575.27821 -0.41 P 17 3576.09618 3576.09746 -1.28 P 16 3576.91429 3576.91586 -1.57 P 15 3577.73210 3577.73347 -1.37 P 14 3578.54937 3578.55032 -0.95 P 13 3579.36702 3579.36647 0.55 P 12 3580.18324 3580.18196 1.28 P 11 3580.99561 3580.99684 -1.23 P 10 3581.81184 3581.81113 0.71 P 9 3582.62363 3582.62488 -1.25 P 8 3583.43863 3583.43811 0.52 P 7 3584.24926 3584.25085 -1.59 P 6 3585.06445 3585.06312 1.33 P 5 3585.87562 3585.87494 0.69 P 4 3586.68672 3586.68632 0.40 P 3 3587.49790 3587.49728 0.62 P 2 3588.30824 3588.30782 0.42 P 1 3589.11828 3589.11795 0.34 R 0 3590.73758 3590.73696 0.62 R 1 3591.54697 3591.54583 1.14 R 2 3592.35505 3592.35427 0.78 R 3 3593.16301 3593.16225 0.76 R 4 3593.96906 3593.96977 -0.71 R 5 3594.77735 3594.77679 0.56 R 6 3595.58388 3595.58329 0.59 R 7 3596.38795 3596.38924 -1.29 R 8 3597.19611 3597.19460 1.51 R 9 3597.99815 3597.99934 -1.19 R 10 3598.80462 3598.80342 1.20 R 11 3599.60747 3599.60679 0.68 R 12 3600.40833 3600.40940 -1.07 R 13 3601.20956 3601.21121 -1.65 R 14 3602.01066 3602.01215 -1.49 R 15 3602.81085 3602.81217 -1.32 R 16 3603.61113 3603.61121 -0.08 R 17 3604.41038 3604.40920 1.18 R 18 3605.20462 3605.20608 -1.46 R 19 3606.00292 3606.00178 1.14 R 20 3606.79618 3606.79622 -0.04 R 21 3607.58864 3607.58932 -0.69 R 22 3608.38055 3608.38102 -0.47 R 23 3609.17210 3609.17123 0.87 R 24 3609.95910 3609.95987 -0.77 R 25 3610.74755 3610.74684 0.71 R 26 3611.53136 3611.53208 -0.72 R 27 3612.31329 3612.31548 -2.19 * R 28 3613.09724 3613.09695 0.29 R 29 3613.87664 3613.87642 0.22 R 30 3614.65500 3614.65377 1.23 R 31 3615.43000 3615.42893 1.07 R 32 3616.20201 3616.20178 0.23 R 33 3616.97227 3616.97224 0.03 R 34 3617.74044 3617.74021 0.23 R 35 3618.50576 3618.50560 0.16 R 36 3619.26848 3619.26829 0.19 R 37 3620.02877 3620.02821 0.56 R 38 3620.78542 3620.78524 0.18 R 39 3621.53931 3621.53930 0.01 R 40 3622.29015 3622.29028 -0.13 R 41 3623.03785 3623.03809 -0.24 R 42 3623.78253 3623.78263 -0.10 R 43 3624.52344 3624.52382 -0.38 R 44 3625.26152 3625.26155 -0.03 R 45 3626.00157 3625.99575 5.82 * R 46 3626.72600 3626.72631 -0.31 R 47 3627.45286 3627.45316 -0.30 R 48 3628.17567 3628.17621 -0.54 R 49 3628.89472 3628.89538 -0.66 R 50 3629.60959 3629.61059 -1.00 * R 51 3630.32319 3630.32177 1.42 R 52 3631.02624 3631.02885 -2.61 * R 53 3631.72984 3631.73176 -1.92 R 54 3632.43148 3632.43044 1.04 R 55 3633.12444 3633.12483 -0.40 R 57 3634.50099 3634.50054 0.45 R 58 3635.18352 3635.18177 1.75 R 59 3635.85801 3635.85853 -0.52 R 60 3636.53081 3636.53078 0.03 R 62 3637.86601 3637.86171 4.30 ? R 63 3638.51727 3638.52036 -3.09 ? R 65 3639.82665 3639.82399 2.66 ? R 66 3640.47002 3640.46900 1.02 R 67 3641.10723 3641.10949 -2.26 R 68 3641.74727 3641.74551 1.76 3200e<--- 1000e band centerd at 3597.00cm-1 line obs calc obs-calc P 39 3564.68972 3564.69812 -8.40 * P 36 3567.27627 3567.27623 0.05 P 35 3568.12924 3568.13071 -1.47 P 34 3568.97879 3568.98284 -4.05 ? P 33 3569.83199 3569.83268 -0.69 P 32 3570.68080 3570.68030 0.49 P 30 3572.36726 3572.36913 -1.87 P 29 3573.21207 3573.21048 1.59 P 28 3574.04510 3574.04987 -4.77 ? P 27 3574.88814 3574.88737 0.77 P 26 3575.71580 3575.72304 -7.24 ? P 25 3576.55562 3576.55696 -1.34 P 24 3577.38485 3577.38919 -4.34 ? P 23 3578.22043 3578.21980 0.63 P 22 3579.04848 3579.04885 -0.36 P 21 3579.87528 3579.87640 -1.12 P 20 3580.69717 3580.70252 -5.35 * P 19 3581.52855 3581.52726 1.29 P 18 3582.35829 3582.35070 7.59 * P 17 3583.17524 3583.17287 2.37 ? P 16 3583.99069 3583.99383 -3.14 ? P 15 3584.81388 3584.81365 0.23 P 13 3586.44856 3586.45000 -1.44 P 11 3588.07963 3588.08227 -2.65 ? P 10 3588.89811 3588.89698 1.12 P 9 3589.71411 3589.71078 3.33 ? P 8 3590.52761 3590.52370 3.90 ? P 7 3591.33502 3591.33577 -0.75 P 6 3592.14588 3592.14701 -1.13 P 5 3592.95216 3592.95744 -5.28 * P 4 3593.76475 3593.76707 -2.32 ? P 3 3594.57315 3594.57592 -2.77 ? R 0 3597.81025 3597.80356 6.69 ? R 1 3598.60597 3598.60853 -2.56 * R 3 3600.21672 3600.21606 0.66 R 5 3601.81605 3601.82027 -4.22 ? R 6 3602.62232 3602.62106 1.26 R 8 3604.21859 3604.21989 -1.30 R 9 3605.01867 3605.01786 0.81 R 10 3605.81608 3605.81480 1.28 R 11 3606.61164 3606.61067 0.97 R 12 3607.40454 3607.40543 -0.89 R 13 3608.19696 3608.19903 -2.06 R 14 3608.98864 3608.99141 -2.76 ? R 15 3609.78358 3609.78251 1.07 R 16 3610.57310 3610.57229 0.81 R 17 3611.35948 3611.36067 -1.19 R 18 3612.14653 3612.14760 -1.06 R 19 3612.93335 3612.93300 0.35 R 20 3613.71773 3613.71681 0.92 R 23 3616.05805 3616.05801 0.04 R 24 3616.83254 3616.83476 -2.21 ? R 25 3617.61006 3617.60955 0.51 R 26 3618.37910 3618.38233 -3.22 ? R 28 3619.91589 3619.92150 -5.61 * R 29 3620.69078 3620.68774 3.03 ? R 30 3621.45264 3621.45167 0.97 R 31 3622.21854 3622.21320 5.34 ? R 32 3622.97236 3622.97226 0.10 R 33 3623.72276 3623.72878 -6.01 ? R 34 3624.47776 3624.48269 -4.93 ? R 35 3625.23468 3625.23392 0.76 R 37 3626.72595 3626.72810 -2.15 ? 2220e<--- 0000e band centerd at 3602.04cm-1 line obs calc obs-calc P 55 3558.56467 3558.56779 -3.12 ? P 54 3559.31513 3559.31939 -4.26 ? P 53 3560.07201 3560.07290 -0.89 P 52 3560.83458 3560.82833 6.25 ? P 50 3562.34555 3562.34500 0.55 P 49 3563.10729 3563.10625 1.04 P 48 3563.87269 3563.86943 3.26 ? P 46 3565.40163 3565.40155 0.08 P 44 3566.94097 3566.94123 -0.26 P 43 3567.71864 3567.71384 4.80 ? P 42 3568.48270 3568.48826 -5.56 ? P 40 3570.03400 3570.04238 -8.38 ? P 38 3571.60410 3571.60329 0.81 P 37 3572.38817 3572.38619 1.98 P 36 3573.17114 3573.17064 0.50 P 35 3573.95698 3573.95662 0.36 P 34 3574.74320 3574.74406 -0.86 P 33 3575.53339 3575.53292 0.47 P 32 3576.32425 3576.32315 1.10 P 31 3577.11475 3577.11468 0.07 P 30 3577.90772 3577.90748 0.24 P 29 3578.70215 3578.70149 0.66 P 28 3579.49587 3579.49664 -0.77 P 27 3580.29257 3580.29290 -0.33 * P 26 3581.08849 3581.09020 -1.72 P 25 3581.88821 3581.88850 -0.29 R 19 3618.27685 3618.27760 -0.75 R 20 3619.09454 3619.09354 1.00 R 23 3621.53864 3621.54525 -6.61 ? R 26 3624.00596 3624.00369 2.27 R 27 3624.82954 3624.82488 4.66 ? R 28 3625.64786 3625.64700 0.86 R 29 3626.46857 3626.47009 -1.52 R 30 3627.29450 3627.29421 0.29 R 31 3628.12408 3628.11939 4.69 ? R 32 3628.94397 3628.94568 -1.71 R 33 3629.77218 3629.77312 -0.94 R 34 3630.59423 3630.60176 -7.54 ? R 35 3631.43016 3631.43165 -1.49 R 36 3632.26406 3632.26281 1.25 R 37 3633.09478 3633.09528 -0.50 R 38 3633.92754 3633.92912 -1.58 R 39 3634.77136 3634.76434 7.02 ? R 40 3635.60122 3635.60098 0.24 R 41 3636.43974 3636.43907 0.67 R 42 3637.27811 3637.27864 -0.53 R 44 3638.95634 3638.96229 -5.95 ? R 45 3639.80448 3639.80641 -1.93 R 46 3640.65266 3640.65208 0.58 R 47 3641.49974 3641.49930 0.44 R 49 3643.20163 3643.19842 3.21 ? R 50 3644.05067 3644.05030 0.37 ? R 52 3645.75836 3645.75866 -0.30 R 53 3646.61584 3646.61508 0.76 R 54 3647.47320 3647.47297 0.23 R 55 3648.33185 3648.33228 -0.43 R 56 3649.18627 3649.19296 -6.69 ? R 57 3650.05167 3650.05496 -3.29 ? 4000e<--- 1000e band centerd at 3706.76cm-1 line obs calc obs-calc P 52 3657.25350 3657.25465 -1.15 P 51 3658.35765 3658.36030 -2.65 * P 50 3659.45975 3659.45952 0.23 P 49 3660.55397 3660.55233 1.64 P 48 3661.63897 3661.63876 0.21 P 47 3662.72001 3662.71883 1.17 P 46 3663.79763 3663.79257 5.06 ? P 45 3664.86023 3664.86000 0.23 P 44 3665.92067 3665.92114 -0.48 P 43 3666.97459 3666.97603 -1.44 P 42 3668.02691 3668.02469 2.22 ? P 41 3669.06467 3669.06714 -2.47 ? P 40 3670.10655 3670.10342 3.13 ? P 38 3672.15841 3672.15755 0.86 P 37 3673.17495 3673.17546 -0.51 P 36 3674.18611 3674.18730 -1.19 P 35 3675.19166 3675.19309 -1.44 P 34 3676.19379 3676.19287 0.92 P 32 3678.17299 3678.17449 -1.50 P 31 3679.15700 3679.15638 0.62 P 30 3680.13018 3680.13235 -2.17 P 29 3681.10391 3681.10243 1.48 P 28 3682.06709 3682.06665 0.44 P 27 3683.02387 3683.02503 -1.16 P 26 3683.97829 3683.97758 0.71 P 25 3684.91883 3684.92434 -5.52 ? P 24 3685.86466 3685.86533 -0.67 P 23 3686.80229 3686.80056 1.74 * P 22 3687.72953 3687.73005 -0.52 P 21 3688.65308 3688.65383 -0.76 P 20 3689.57290 3689.57192 0.98 P 19 3690.48440 3690.48432 0.08 P 18 3691.39340 3691.39107 2.33 * P 17 3692.29281 3692.29216 0.65 P 16 3693.18674 3693.18763 -0.89 P 13 3695.84200 3695.84036 1.63 P 12 3696.71399 3696.71343 0.56 P 11 3697.57955 3697.58092 -1.37 P 10 3698.44220 3698.44285 -0.65 P 9 3699.29744 3699.29922 -1.78 P 8 3700.14931 3700.15005 -0.74 P 7 3700.99894 3700.99533 3.61 * P 6 3701.83495 3701.83507 -0.11 P 5 3702.67046 3702.66927 1.19 P 4 3703.49643 3703.49794 -1.51 P 3 3704.31899 3704.32108 -2.09 ? P 2 3705.13951 3705.13868 0.83 P 1 3705.95202 3705.95074 1.28 R 0 3707.55978 3707.55825 1.53 R 1 3708.35900 3708.35369 5.31 * R 2 3709.14173 3709.14357 -1.84 R 3 3709.92839 3709.92790 0.49 R 4 3710.70583 3710.70665 -0.82 R 5 3711.47993 3711.47982 0.11 R 6 3712.24513 3712.24741 -2.28 R 7 3713.01068 3713.00939 1.28 R 8 3713.76708 3713.76576 1.32 R 9 3714.52059 3714.51650 4.09 ? R 10 3715.26166 3715.26160 0.06 R 11 3716.00021 3716.00103 -0.82 R 12 3716.73104 3716.73479 -3.75 ? R 13 3717.46402 3717.46285 1.17 R 14 3718.18579 3718.18520 0.59 R 15 3718.90159 3718.90181 -0.22 R 16 3719.61327 3719.61266 0.61 R 17 3720.31792 3720.31773 0.20 R 18 3721.01728 3721.01700 0.29 R 19 3721.71143 3721.71043 0.99 R 20 3722.39721 3722.39802 -0.81 R 22 3723.75376 3723.75553 -1.77 R 23 3724.42189 3724.42539 -3.51 ? R 25 3725.74845 3725.74721 1.24 R 26 3726.40081 3726.39911 1.70 R 27 3727.04591 3727.04495 0.96 R 29 3728.31837 3728.31836 0.02 R 30 3728.94558 3728.94586 -0.28 R 31 3729.56820 3729.56718 1.02 R 32 3730.18054 3730.18230 -1.76 R 33 3730.79252 3730.79117 1.36 R 35 3731.98930 3731.99004 -0.74 R 36 3732.58077 3732.57997 0.79 R 37 3733.16442 3733.16353 0.89 R 38 3733.75035 3733.74068 9.68 ? R 39 3734.30922 3734.31137 -2.16 ? R 40 3734.87475 3734.87559 -0.84 R 42 3735.98501 3735.98444 0.57 R 45 3737.59815 3737.59826 -0.11 R 46 3738.12680 3738.12288 3.93 ? R 47 3738.64007 3738.64078 -0.71 R 48 3739.15205 3739.15194 0.11 3200e<--- 0200e band centerd at 3706.92cm-1 line obs calc obs-calc P 49 3660.16233 3660.16232 0.01 P 48 3661.27083 3661.27075 0.09 P 47 3662.37243 3662.37225 0.18 P 46 3663.46488 3663.46685 -1.97 P 45 3664.56349 3664.55456 8.93 ? P 44 3665.63610 3665.63542 0.68 P 43 3666.70921 3666.70944 -0.24 P 42 3667.77847 3667.77666 1.81 P 41 3668.83723 3668.83710 0.12 P 40 3669.89005 3669.89080 -0.75 P 39 3670.93856 3670.93778 0.78 P 38 3671.97707 3671.97809 -1.02 P 37 3673.01091 3673.01176 -0.85 P 36 3674.03866 3674.03882 -0.16 P 35 3675.05908 3675.05932 -0.24 P 34 3676.07303 3676.07329 -0.27 P 33 3677.07885 3677.08077 -1.92 P 32 3678.08259 3678.08181 0.79 P 31 3679.07629 3679.07643 -0.14 P 30 3680.06419 3680.06469 -0.50 P 29 3681.04561 3681.04661 -1.01 P 27 3682.99381 3682.99163 2.18 ? P 26 3683.95518 3683.95481 0.37 P 25 3684.91883 3684.91181 7.02 P 24 3685.86466 3685.86268 1.99 P 23 3686.80229 3686.80744 -5.15 * P 22 3687.74283 3687.74615 -3.32 * P 21 3688.67870 3688.67882 -0.12 P 20 3689.60119 3689.60551 -4.32 ? P 19 3690.52517 3690.52623 -1.06 P 18 3691.43848 3691.44102 -2.54 * P 17 3692.34790 3692.34990 -2.00 P 15 3694.15007 3694.15009 -0.02 P 14 3695.03941 3695.04144 -2.03 P 8 3700.27004 3700.26847 1.57 P 7 3701.12053 3701.11962 0.91 P 6 3701.96557 3701.96508 0.48 P 5 3702.80378 3702.80487 -1.09 P 3 3704.46636 3704.46742 -1.06 P 2 3705.29056 3705.29018 0.38 P 1 3706.10343 3706.10728 -3.86 ? R 0 3707.72386 3707.72445 -0.59 R 1 3708.52567 3708.52451 1.16 R 2 3709.31970 3709.31887 0.83 R 3 3710.10707 3710.10753 -0.46 R 4 3710.88925 3710.89046 -1.21 R 5 3711.66826 3711.66765 0.60 R 6 3712.43907 3712.43909 -0.03 R 7 3713.20662 3713.20475 1.87 R 8 3713.96432 3713.96461 -0.29 R 9 3714.71790 3714.71865 -0.75 R 10 3715.46666 3715.46683 -0.17 R 11 3716.20875 3716.20914 -0.39 R 12 3716.94295 3716.94554 -2.59 ? R 15 3719.11942 3719.11895 0.47 R 16 3719.83118 3719.83138 -0.20 R 17 3720.54321 3720.53772 5.49 ? R 18 3721.23806 3721.23794 0.12 R 19 3721.93275 3721.93199 0.77 R 20 3722.61842 3722.61983 -1.41 R 21 3723.30083 3723.30142 -0.59 R 22 3723.97539 3723.97671 -1.31 R 23 3724.64576 3724.64566 0.10 R 24 3725.30836 3725.30821 0.14 R 25 3725.96315 3725.96434 -1.19 R 28 3727.89350 3727.89360 -0.10 R 29 3728.52404 3728.52349 0.56 R 30 3729.14764 3729.14670 0.94 R 31 3729.76233 3729.76318 -0.85 R 32 3730.37200 3730.37288 -0.88 R 34 3731.57267 3731.57176 0.91 R 36 3732.73798 3732.74295 -4.97 ? R 37 3733.32136 3733.31805 3.32 ? R 38 3733.88972 3733.88608 3.63 ? R 40 3734.99802 3735.00082 -2.80 ? R 41 3735.54468 3735.54743 -2.75 ? R 42 3736.08804 3736.08683 1.22 R 43 3736.61551 3736.61897 -3.45 ? R 46 3738.16886 3738.17153 -2.67 ? R 47 3738.66577 3738.67435 -8.58 ? 3110e<--- 0110e band centerd at 3711.41cm-1 line obs calc obs-calc P 66 3644.86616 3644.86098 5.18 ? P 64 3647.28087 3647.27965 1.22 ? P 63 3648.48091 3648.47923 1.68 ? P 61 3650.86132 3650.85893 2.39 * P 59 3653.21117 3653.21274 -1.57 P 58 3654.37825 3654.37995 -1.70 P 57 3655.54184 3655.54072 1.12 ? P 56 3656.70060 3656.69505 5.55 ? P 55 3657.84229 3657.84296 -0.67 P 54 3658.98862 3658.98446 4.16 ? P 53 3660.12211 3660.11955 2.56 ? P 52 3661.24815 3661.24825 -0.10 P 51 3662.37242 3662.37057 1.85 ? P 50 3663.48810 3663.48652 1.58 ? P 49 3664.59484 3664.59612 -1.28 P 48 3665.69879 3665.69937 -0.58 P 47 3666.79493 3666.79629 -1.36 P 46 3667.88761 3667.88689 0.72 P 45 3668.97183 3668.97119 0.64 P 44 3670.04961 3670.04919 0.42 P 43 3671.12134 3671.12090 0.44 P 42 3672.18673 3672.18635 0.38 P 41 3673.24541 3673.24554 -0.13 P 40 3674.29874 3674.29849 0.25 P 39 3675.34536 3675.34520 0.16 P 38 3676.38571 3676.38569 0.02 P 37 3677.42089 3677.41997 0.92 P 36 3678.44817 3678.44805 0.12 P 35 3679.46969 3679.46995 -0.26 P 34 3680.48485 3680.48567 -0.82 P 33 3681.49515 3681.49523 -0.08 P 32 3682.49850 3682.49864 -0.14 P 31 3683.49573 3683.49590 -0.17 P 30 3684.48696 3684.48704 -0.08 P 29 3685.47195 3685.47205 -0.10 P 28 3686.45082 3686.45095 -0.13 P 27 3687.42364 3687.42375 -0.11 P 26 3688.39059 3688.39045 0.14 P 25 3689.35094 3689.35107 -0.14 P 24 3690.30689 3690.30562 1.27 P 23 3691.25414 3691.25410 0.04 P 22 3692.19664 3692.19651 0.13 P 18 3695.90511 3695.90571 -0.60 P 17 3696.81775 3696.81793 -0.18 P 16 3697.72400 3697.72412 -0.12 P 15 3698.62420 3698.62429 -0.09 P 14 3699.51836 3699.51845 -0.09 P 13 3700.40656 3700.40659 -0.03 P 12 3701.28946 3701.28873 0.74 P 11 3702.16483 3702.16485 -0.03 P 10 3703.03502 3703.03498 0.04 P 9 3703.89916 3703.89910 0.06 P 8 3704.75735 3704.75722 0.13 P 7 3705.60945 3705.60934 0.11 P 6 3706.45578 3706.45546 0.32 P 5 3707.29694 3707.29557 1.37 P 4 3708.13197 3708.12968 2.29 ? P 3 3708.95818 3708.95779 0.39 P 2 3709.77956 3709.77989 -0.33 R 1 3713.00831 3713.00814 0.17 ? R 2 3713.80085 3713.80014 0.71 R 3 3714.58637 3714.58612 0.25 R 4 3715.36620 3715.36605 0.15 R 5 3716.13995 3716.13994 0.01 R 6 3716.90758 3716.90777 -0.19 R 10 3719.91866 3719.91841 0.25 R 11 3720.65592 3720.65585 0.07 R 12 3721.38722 3721.38718 0.04 R 13 3722.11169 3722.11240 -0.71 R 14 3722.82980 3722.83148 -1.68 R 15 3723.54431 3723.54442 -0.11 R 16 3724.25093 3724.25120 -0.27 R 17 3724.95182 3724.95182 0.00 R 18 3725.64620 3725.64625 -0.05 R 19 3726.33316 3726.33449 -1.33 R 20 3727.01639 3727.01652 -0.13 R 21 3727.69202 3727.69233 -0.31 R 22 3728.36175 3728.36190 -0.15 R 23 3729.02510 3729.02521 -0.11 R 24 3729.68212 3729.68225 -0.13 R 25 3730.33291 3730.33301 -0.10 R 26 3730.97762 3730.97746 0.16 R 27 3731.61554 3731.61559 -0.05 R 28 3732.24651 3732.24738 -0.87 R 29 3732.87250 3732.87281 -0.31 R 30 3733.49186 3733.49188 -0.02 R 31 3734.10451 3734.10454 -0.03 R 32 3734.71073 3734.71080 -0.07 R 34 3735.90445 3735.90401 0.44 R 35 3736.49105 3736.49092 0.13 R 36 3737.07209 3737.07134 0.75 R 37 3737.64514 3737.64526 -0.12 R 38 3738.21279 3738.21265 0.14 R 39 3738.77381 3738.77349 0.32 R 40 3739.32812 3739.32776 0.36 R 41 3739.87584 3739.87545 0.39 R 42 3740.41669 3740.41653 0.16 R 43 3740.95150 3740.95098 0.52 R 44 3741.47960 3741.47878 0.82 R 45 3742.00127 3741.99991 1.36 R 46 3742.51403 3742.51435 -0.32 R 47 3743.02307 3743.02209 0.98 R 48 3743.52198 3743.52309 -1.11 R 49 3744.01520 3744.01735 -2.15 R 52 3745.45990 3745.45941 0.49 R 53 3745.92946 3745.92647 2.99 ? R 56 3747.28820 3747.28649 1.71 R 57 3747.72716 3747.72604 1.12 R 58 3748.15973 3748.15868 1.05 R 60 3749.00331 3749.00312 0.19 R 62 3749.82258 3749.81967 2.91 ? R 63 3750.21634 3750.21745 -1.11 R 64 3750.60916 3750.60822 0.94 3110e<--- 0110f band centerd at 3711.41cm-1 line obs calc obs-calc Q 6 3711.25052 3711.25044 0.09 Q 7 3711.19673 3711.19830 -1.57 Q 8 3711.13592 3711.13865 -2.73 ? Q 9 3711.07283 3711.07147 1.36 Q 11 3710.91502 3710.91440 0.62 Q 13 3710.72823 3710.72684 1.38 ? Q 14 3710.61668 3710.62154 -4.85 ? Q 16 3710.38732 3710.38766 -0.34 Q 17 3710.25588 3710.25900 -3.12 ? Q 19 3709.97782 3709.97796 -0.14 Q 20 3709.82524 3709.82548 -0.25 Q 22 3709.50186 3709.49630 5.57 ? Q 23 3709.31970 3709.31946 0.24 3110f<--- 0110e band centerd at 3711.41cm-1 line obs calc obs-calc Q 10 3711.25052 3711.25618 -5.66 ? Q 11 3711.22498 3711.22569 -0.71 Q 12 3711.19673 3711.19239 4.34 ? Q 13 3711.15832 3711.15626 2.06 Q 15 3711.07283 3711.07550 -2.68 Q 16 3711.03218 3711.03085 1.33 3110f<--- 0110f band centerd at 3711.41cm-1 line obs calc obs-calc P 64 3650.73656 3650.74464 -8.08 ? P 63 3651.84016 3651.83718 2.97 ? P 61 3654.00498 3654.00735 -2.37 ? P 60 3655.08174 3655.08501 -3.28 ? P 59 3656.15736 3656.15776 -0.40 P 58 3657.22804 3657.22561 2.43 ? P 57 3658.28746 3658.28859 -1.13 P 56 3659.34829 3659.34672 1.57 P 55 3660.40088 3660.40002 0.86 P 54 3661.44911 3661.44852 0.60 P 54 3661.44911 3661.44852 0.60 P 53 3662.49386 3662.49223 1.63 P 52 3663.53174 3663.53118 0.56 P 51 3664.56349 3664.56538 -1.89 P 50 3665.59588 3665.59487 1.01 P 49 3666.62120 3666.61965 1.55 P 48 3667.63797 3667.63975 -1.78 P 47 3668.65376 3668.65520 -1.44 P 46 3669.66605 3669.66600 0.05 P 45 3670.67262 3670.67219 0.44 P 44 3671.67405 3671.67377 0.28 P 43 3672.67014 3672.67077 -0.63 P 41 3674.65130 3674.65110 0.21 P 40 3675.63461 3675.63446 0.15 P 39 3676.61316 3676.61331 -0.15 P 38 3677.58776 3677.58768 0.08 P 37 3678.55580 3678.55756 -1.76 P 36 3679.52262 3679.52299 -0.36 P 35 3680.48485 3680.48397 0.89 P 34 3681.44065 3681.44052 0.14 P 33 3682.39261 3682.39266 -0.05 P 32 3683.34048 3683.34040 0.08 P 31 3684.28384 3684.28376 0.09 P 30 3685.22281 3685.22274 0.07 P 29 3686.15738 3686.15737 0.02 P 28 3687.08635 3687.08765 -1.30 P 27 3688.01362 3688.01360 0.02 P 26 3688.93521 3688.93523 -0.02 P 25 3689.85244 3689.85254 -0.10 P 24 3690.76551 3690.76556 -0.05 P 23 3691.67431 3691.67429 0.02 P 22 3692.57847 3692.57874 -0.26 P 21 3693.47887 3693.47892 -0.04 P 20 3694.37488 3694.37483 0.05 P 19 3695.26641 3695.26649 -0.08 P 18 3696.15414 3696.15391 0.23 P 17 3697.03712 3697.03708 0.04 P 16 3697.91602 3697.91602 0.00 P 15 3698.79072 3698.79073 -0.01 P 14 3699.65993 3699.66122 -1.29 P 13 3700.52756 3700.52749 0.08 P 12 3701.38963 3701.38954 0.09 P 11 3702.24738 3702.24738 0.00 P 10 3703.10109 3703.10102 0.07 P 9 3703.95057 3703.95045 0.12 P 8 3704.79576 3704.79567 0.10 P 7 3705.63680 3705.63669 0.11 P 6 3706.47344 3706.47350 -0.06 P 5 3707.30511 3707.30611 -1.00 P 4 3708.13198 3708.13451 -2.54 ? P 3 3708.95818 3708.95871 -0.53 P 2 3709.77956 3709.77870 0.87 R 1 3713.00831 3713.01650 -8.19 ? R 2 3713.81530 3713.81539 -0.09 R 3 3714.61023 3714.61004 0.19 R 4 3715.40066 3715.40046 0.20 R 5 3716.18680 3716.18662 0.18 R 6 3716.96871 3716.96853 0.18 R 7 3717.74631 3717.74618 0.13 R 8 3718.51963 3718.51955 0.08 R 9 3719.28871 3719.28864 0.07 R 10 3720.05363 3720.05343 0.20 R 11 3720.81392 3720.81393 0.00 R 12 3721.57013 3721.57010 0.03 R 13 3722.32203 3722.32195 0.08 R 14 3723.06969 3723.06946 0.22 R 15 3723.81256 3723.81262 -0.06 R 16 3724.55135 3724.55142 -0.07 R 17 3725.28587 3725.28583 0.04 R 18 3726.01575 3726.01585 -0.10 R 19 3726.74144 3726.74145 -0.02 R 20 3727.46254 3727.46263 -0.10 R 21 3728.17940 3728.17937 0.02 R 22 3728.89170 3728.89165 0.05 R 23 3729.59954 3729.59945 0.09 R 24 3730.30278 3730.30275 0.03 R 25 3731.00171 3731.00155 0.17 R 26 3731.69582 3731.69580 0.01 R 27 3732.38611 3732.38551 0.61 R 28 3733.07064 3733.07064 0.01 R 29 3733.75125 3733.75117 0.08 R 31 3735.09834 3735.09838 -0.04 R 32 3735.76505 3735.76500 0.05 R 33 3736.42836 3736.42695 1.41 R 34 3737.08405 3737.08419 -0.14 R 35 3737.73700 3737.73670 0.30 R 38 3739.66346 3739.66563 -2.16 * R 39 3740.29926 3740.29898 0.28 R 40 3740.92777 3740.92749 0.28 R 41 3741.55132 3741.55111 0.21 R 42 3742.16982 3742.16984 -0.02 R 43 3742.78381 3742.78363 0.18 R 44 3743.39293 3743.39247 0.46 R 45 3743.99656 3743.99632 0.25 R 46 3744.59458 3744.59516 -0.58 R 47 3745.18773 3745.18896 -1.22 R 49 3746.36823 3746.36132 6.91 * R 50 3746.94023 3746.93983 0.41 R 51 3747.51451 3747.51318 1.33 R 52 3748.07969 3748.08135 -1.66 R 52 3748.07969 3748.08135 -1.66 R 53 3748.64326 3748.64431 -1.05 R 54 3749.20247 3749.20203 0.45 R 56 3750.30183 3750.30161 0.22 R 58 3751.38569 3751.37987 5.83 ? R 60 3752.43946 3752.43655 2.91 ? R 61 3752.96212 3752.95673 5.39 ? R 62 3753.47585 3753.47143 4.43 ? R 63 3753.98688 3753.98060 6.28 ? 3220e<--- 0220e band centerd at 3711.96cm-1 line obs calc obs-calc P 41 3674.58560 3674.58855 -2.95 ? P 40 3675.60727 3675.59778 9.49 ? P 37 3678.59461 3678.59432 0.29 P 36 3679.58246 3679.58306 -0.60 P 35 3680.56510 3680.56687 -1.77 P 34 3681.54640 3681.54579 0.61 P 33 3682.52715 3682.51989 7.27 ? P 32 3683.49472 3683.48918 5.54 ? P 31 3684.45154 3684.45371 -2.17 ? P 30 3685.41440 3685.41349 0.91 P 29 3686.36816 3686.36855 -0.39 P 28 3687.31906 3687.31888 0.18 P 27 3688.26548 3688.26450 0.98 P 26 3689.20574 3689.20541 0.33 P 25 3690.14459 3690.14160 3.00 ? P 23 3692.00087 3691.99977 1.10 ? P 22 3692.91755 3692.92173 -4.18 ? P 21 3693.83596 3693.83892 -2.96 ? P 20 3694.74938 3694.75132 -1.93 P 19 3695.65861 3695.65890 -0.29 P 18 3696.56254 3696.56164 0.90 P 17 3697.45835 3697.45952 -1.17 P 16 3698.35216 3698.35252 -0.36 P 15 3699.24161 3699.24060 1.01 P 14 3700.12451 3700.12374 0.77 P 13 3700.99894 3701.00193 -2.99 ? P 12 3701.87698 3701.87513 1.85 P 11 3702.74191 3702.74331 -1.41 ? P 10 3703.60727 3703.60647 0.80 P 9 3704.46636 3704.46457 1.79 P 8 3705.31697 3705.31759 -0.63 P 7 3706.16565 3706.16552 0.13 P 6 3707.00826 3707.00835 -0.08 P 5 3707.84408 3707.84604 -1.96 P 4 3708.67708 3708.67859 -1.52 P 3 3709.50187 3709.50600 -4.13 ? R 2 3714.36667 3714.36187 4.80 * R 3 3715.15380 3715.15307 0.73 R 4 3715.93791 3715.93911 -1.20 R 6 3717.49522 3717.49571 -0.50 R 7 3718.26744 3718.26630 1.13 R 8 3719.03185 3719.03177 0.08 R 9 3719.79234 3719.79213 0.21 R 10 3720.54321 3720.54739 -4.18 * R 11 3721.29750 3721.29758 -0.08 R 12 3722.04363 3722.04270 0.93 R 13 3722.78222 3722.78279 -0.56 R 14 3723.52011 3723.51785 2.26 * R 16 3724.97337 3724.97299 0.38 R 17 3725.68619 3725.69310 -6.92 ? R 18 3726.40081 3726.40827 -7.46 ? R 19 3727.11218 3727.11851 -6.33 ? R 21 3728.52404 3728.52426 -0.22 R 22 3729.21889 3729.21980 -0.91 R 23 3729.91119 3729.91047 0.72 R 24 3730.59478 3730.59626 -1.48 R 25 3731.27589 3731.27718 -1.29 R 26 3731.95003 3731.95323 -3.20 ? R 27 3732.62416 3732.62441 -0.25 R 29 3733.94920 3733.95209 -2.89 ? R 30 3734.60999 3734.60855 1.44 R 32 3735.90760 3735.90660 1.01 R 37 3739.06620 3739.06261 3.59 ? 3220f<--- 0220e band centerd at 3711.96cm-1 line obs calc obs-calc Q 2 3711.94046 3711.93654 -3.92 ? Q 3 3711.92218 3711.92155 -0.64 Q 4 3711.90080 3711.90153 0.73 Q 5 3711.87612 3711.87647 0.35 Q 6 3711.85238 3711.84636 -6.02 ? Q 7 3711.81221 3711.81116 -1.04 Q 8 3711.77015 3711.77085 0.71 Q 9 3711.72550 3711.72539 -0.11 Q 10 3711.66825 3711.67474 6.49 ? Q 11 3711.61886 3711.61886 0.00 3220f<--- 0220f band centerd at 3711.96cm-1 line obs calc obs-calc P 42 3673.43629 3673.43636 -0.07 P 41 3674.45910 3674.45967 -0.56 P 40 3675.48082 3675.47779 3.03 ? P 39 3676.49147 3676.49073 0.74 P 38 3677.50157 3677.49846 3.11 ? P 37 3678.50535 3678.50099 4.36 P 36 3679.49787 3679.49831 -0.44 P 33 3682.45998 3682.45900 0.98 P 32 3683.43458 3683.43547 -0.89 P 31 3684.40658 3684.40673 -0.15 P 30 3685.37297 3685.37277 0.20 P 29 3686.32912 3686.33361 -4.49 ? P 28 3687.28779 3687.28925 -1.47 P 27 3688.23774 3688.23969 -1.95 P 26 3689.18197 3689.18494 -2.97 ? P 25 3690.12388 3690.12500 -1.12 P 24 3691.05931 3691.05988 -0.57 * P 23 3691.98486 3691.98958 -4.72 ? P 22 3692.91755 3692.91411 3.44 ? P 21 3693.83596 3693.83348 2.48 ? P 20 3694.74938 3694.74769 1.70 P 19 3695.65861 3695.65675 1.86 P 18 3696.56254 3696.56066 1.88 P 17 3697.45835 3697.45944 -1.08 P 16 3698.35216 3698.35308 -0.92 P 15 3699.24161 3699.24159 0.02 P 14 3700.12451 3700.12498 -0.46 P 13 3700.99894 3701.00325 -4.31 ? P 12 3701.87698 3701.87640 0.57 P 11 3702.74191 3702.74445 -2.54 ? P 10 3703.60727 3703.60738 -0.11 P 9 3704.46636 3704.46521 1.14 P 8 3705.31697 3705.31794 -0.98 P 7 3706.16565 3706.16557 0.09 P 6 3707.00826 3707.00809 0.17 P 5 3707.84408 3707.84552 -1.44 P 4 3708.67708 3708.67784 -0.77 P 3 3709.50187 3709.50506 -3.20 ? R 2 3714.36667 3714.36109 5.59 * R 3 3715.15380 3715.15250 1.30 R 4 3715.93791 3715.93877 -0.86 R 6 3717.49522 3717.49588 -0.66 R 7 3718.26744 3718.26669 0.75 R 8 3719.03185 3719.03233 -0.48 R 9 3719.79234 3719.79279 -0.45 R 10 3720.54321 3720.54805 -4.84 * R 11 3721.29750 3721.29811 -0.61 R 12 3722.04363 3722.04296 0.67 R 13 3722.78222 3722.78257 -0.35 R 14 3723.52011 3723.51695 3.16 * R 16 3724.97337 3724.96992 3.45 R 17 3725.68619 3725.68849 -2.31 ? R 18 3726.40081 3726.40177 -0.96 ? R 19 3727.11218 3727.10974 2.44 ? R 20 3727.81213 3727.81238 -0.25 ? R 21 3728.50427 3728.50968 -5.41 ? R 22 3729.19657 3729.20163 -5.07 ? R 23 3729.88729 3729.88822 -0.92 R 25 3731.24529 3731.24523 0.06 R 26 3731.91668 3731.91563 1.04 R 27 3732.58077 3732.58061 0.15 R 28 3733.23622 3733.24016 -3.94 ? R 29 3733.88972 3733.89426 -4.55 ? R 30 3734.53992 3734.54290 -2.99 R 31 3735.18419 3735.18608 -1.89 R 32 3735.82521 3735.82378 1.43 R 33 3736.46030 3736.45599 4.31 ? R 35 3737.70322 3737.70393 -0.71 R 36 3738.31846 3738.31964 -1.18 * R 37 3738.93135 3738.92985 1.50 R 38 3739.53431 3739.53454 -0.23 R 39 3740.13625 3740.13372 2.53 ? R 40 3740.72591 3740.72739 -1.48 R 42 3741.90527 3741.89822 7.05 ? R 43 3742.48022 3742.47538 4.83 ? 3000e<--- 0000e band centerd at 3712.13cm-1 line obs calc obs-calc P 76 3635.12189 3635.12317 -1.28 P 75 3636.36457 3636.36427 0.30 P 73 3638.82612 3638.82631 -0.19 P 72 3640.04605 3640.04727 -1.22 P 71 3641.26186 3641.26154 0.32 P 70 3642.46378 3642.46914 -5.36 ? P 69 3643.67119 3643.67009 1.11 P 68 3644.86616 3644.86440 1.76 P 67 3646.05129 3646.05211 -0.82 P 66 3647.23375 3647.23324 0.52 P 65 3648.40809 3648.40780 0.29 P 64 3649.57760 3649.57582 1.78 P 63 3650.73655 3650.73733 -0.79 P 62 3651.89167 3651.89237 -0.70 P 61 3653.04112 3653.04094 0.18 P 60 3654.18289 3654.18309 -0.20 P 58 3656.44811 3656.44823 -0.13 P 57 3657.57139 3657.57129 0.10 P 56 3658.68824 3658.68804 0.20 P 55 3659.79867 3659.79852 0.15 P 54 3660.90293 3660.90277 0.16 P 53 3661.99931 3662.00080 -1.50 P 52 3663.09278 3663.09267 0.11 P 51 3664.17853 3664.17840 0.13 P 50 3665.25815 3665.25803 0.12 P 49 3666.33173 3666.33159 0.14 P 48 3667.39947 3667.39911 0.36 P 47 3668.46089 3668.46064 0.25 P 46 3669.51479 3669.51620 -1.41 P 45 3670.56494 3670.56582 -0.88 P 44 3671.60781 3671.60955 -1.74 P 43 3672.64784 3672.64742 0.42 P 42 3673.68068 3673.67945 1.23 P 41 3674.70266 3674.70569 -3.03 * P 40 3675.72595 3675.72617 -0.22 P 39 3676.73911 3676.74092 -1.81 * P 38 3677.75050 3677.74997 0.53 P 37 3678.75246 3678.75336 -0.90 P 36 3679.75090 3679.75111 -0.21 P 35 3680.74190 3680.74327 -1.37 P 34 3681.73042 3681.72985 0.57 P 33 3682.71171 3682.71090 0.81 P 32 3683.68576 3683.68643 -0.67 P 31 3684.65723 3684.65648 0.75 P 30 3685.62170 3685.62108 0.62 P 29 3686.57924 3686.58026 -1.02 P 28 3687.53385 3687.53403 -0.18 P 27 3688.48174 3688.48244 -0.70 P 26 3689.42631 3689.42549 0.82 P 25 3690.36407 3690.36323 0.84 P 24 3691.29707 3691.29566 1.41 * P 23 3692.22350 3692.22282 0.68 P 22 3693.14540 3693.14473 0.67 P 21 3694.06073 3694.06140 -0.67 P 20 3694.97234 3694.97286 -0.52 P 19 3695.87853 3695.87912 -0.59 P 18 3696.78014 3696.78021 -0.07 P 17 3697.67570 3697.67614 -0.44 P 16 3698.56723 3698.56692 0.31 P 15 3699.45223 3699.45257 -0.34 P 14 3700.33374 3700.33311 0.63 P 13 3701.20801 3701.20854 -0.53 P 12 3702.07886 3702.07889 -0.03 P 11 3702.94412 3702.94415 -0.03 P 10 3703.80484 3703.80434 0.50 P 9 3704.65867 3704.65946 -0.80 P 8 3705.50964 3705.50953 0.11 P 7 3706.35399 3706.35455 -0.56 P 6 3707.19564 3707.19452 1.12 P 5 3708.03047 3708.02945 1.02 P 4 3708.85890 3708.85933 -0.43 P 3 3709.68482 3709.68418 0.65 P 2 3710.50337 3710.50398 -0.61 P 1 3711.32010 3711.31874 1.36 R 0 3712.93201 3712.93312 -1.11 R 1 3713.73170 3713.73273 -1.03 R 2 3714.52657 3714.52728 -0.71 R 3 3715.31603 3715.31677 -0.74 R 4 3716.10025 3716.10117 -0.92 R 5 3716.88140 3716.88049 0.91 R 6 3717.65580 3717.65471 1.09 R 7 3718.42380 3718.42382 -0.02 R 8 3719.18861 3719.18781 0.80 R 9 3719.94683 3719.94665 0.18 R 10 3720.70004 3720.70034 -0.30 R 11 3721.44837 3721.44886 -0.49 R 12 3722.19226 3722.19219 0.07 R 13 3722.93020 3722.93031 -0.11 R 14 3723.66363 3723.66320 0.43 R 15 3724.39051 3724.39084 -0.33 R 16 3725.11308 3725.11321 -0.13 R 17 3725.82963 3725.83028 -0.65 R 18 3726.54214 3726.54202 0.12 R 19 3727.24834 3727.24842 -0.08 R 20 3727.94925 3727.94944 -0.19 R 21 3728.64445 3728.64506 -0.61 R 22 3729.33493 3729.33525 -0.32 R 23 3730.02011 3730.01998 0.13 R 24 3730.69983 3730.69921 0.62 R 25 3731.37240 3731.37293 -0.53 R 26 3732.04193 3732.04108 0.85 R 27 3732.70444 3732.70365 0.79 R 28 3733.36056 3733.36060 -0.04 R 29 3734.01278 3734.01189 0.89 R 30 3734.65766 3734.65749 0.17 R 31 3735.29700 3735.29736 -0.36 R 32 3735.93240 3735.93147 0.93 R 33 3736.56051 3736.55977 0.74 R 34 3737.18269 3737.18223 0.46 R 35 3737.79916 3737.79882 0.34 R 36 3738.40265 3738.40948 -6.83 * R 37 3739.01552 3739.01419 1.33 R 38 3739.61171 3739.61290 -1.19 R 39 3740.20511 3740.20557 -0.47 R 40 3740.79101 3740.79217 -1.16 R 41 3741.37401 3741.37264 1.37 R 42 3741.94602 3741.94696 -0.94 R 43 3742.51376 3742.51507 -1.31 R 44 3743.07767 3743.07693 0.74 R 45 3743.63267 3743.63251 0.16 R 46 3744.18246 3744.18176 0.70 R 47 3744.72481 3744.72464 0.17 R 48 3745.26134 3745.26111 0.23 R 49 3745.79117 3745.79113 0.04 R 50 3746.31629 3746.31465 1.64 R 51 3746.83164 3746.83163 0.01 R 52 3747.34193 3747.34203 -0.10 R 53 3747.84550 3747.84582 -0.32 R 54 3748.34281 3748.34294 -0.13 R 55 3748.83336 3748.83337 -0.01 R 57 3749.79283 3749.79395 -1.12 R 58 3750.26364 3750.26404 -0.40 R 59 3750.72716 3750.72727 -0.11 R 60 3751.18332 3751.18361 -0.29 R 61 3751.63326 3751.63302 0.24 R 64 3752.93884 3752.93931 -0.47 R 66 3753.77403 3753.77490 -0.87 R 68 3754.57791 3754.58199 -4.08 ? R 69 3754.97242 3754.97477 -2.35 ? R 70 3755.36061 3755.36033 0.28 R 71 3755.73997 3755.73867 1.30 R 72 3756.11647 3756.10975 6.73 ? 2220e<--- 0000e band centerd at 3733.81cm-1 line obs calc obs-calc P 57 3682.92828 3682.92837 -0.09 P 56 3683.89213 3683.89274 -0.62 P 53 3686.77506 3686.77274 2.32 ? P 52 3687.72953 3687.72832 1.21 P 51 3688.67870 3688.68167 -2.97 ? P 48 3691.53020 3691.52811 2.09 ? P 47 3692.47949 3692.47233 7.16 * P 46 3693.41406 3693.41421 -0.16 P 43 3696.22437 3696.22567 -1.30 P 42 3697.15710 3697.15800 -0.90 P 41 3698.08791 3698.08789 0.02 P 40 3699.01479 3699.01531 -0.52 P 39 3699.93799 3699.94023 -2.24 ? P 38 3700.86220 3700.86262 -0.42 P 36 3702.69757 3702.69974 -2.17 ? P 34 3704.53066 3704.52645 4.21 ? P 33 3705.43506 3705.43584 -0.78 P 31 3707.24312 3707.24655 -3.43 ? P 29 3709.04964 3709.04633 3.31 ? P 27 3710.83444 3710.83498 -0.54 P 26 3711.72550 3711.72506 0.44 P 25 3712.61283 3712.61229 0.54 P 24 3713.49652 3713.49664 -0.12 P 22 3715.26165 3715.25660 5.05 ? P 19 3717.87512 3717.87435 0.77 P 18 3718.74072 3718.74093 -0.21 R 16 3747.07355 3747.07393 -0.38 R 20 3750.05936 3750.06131 -1.95 R 21 3750.80082 3750.80032 0.50 R 23 3752.26820 3752.26904 -0.84 R 24 3753.00071 3752.99878 1.93 R 25 3753.72538 3753.72546 -0.08 R 26 3754.44922 3754.44911 0.11 R 28 3755.88620 3755.88733 -1.13 R 30 3757.31125 3757.31361 -2.36 ? R 31 3758.02497 3758.02230 2.67 R 32 3758.72621 3758.72806 -1.85 ? R 34 3760.13176 3760.13086 0.90 R 36 3761.52169 3761.52213 -0.45 R 38 3762.90291 3762.90204 0.87 R 39 3763.58952 3763.58778 1.75 R 41 3764.95383 3764.95089 2.94 ? R 42 3765.62714 3765.62831 -1.17 R 43 3766.30241 3766.30299 -0.58 R 44 3766.97446 3766.97495 -0.49 R 45 3767.65083 3767.64420 6.63 * R 46 3768.30986 3768.31075 -0.89 R 47 3768.97136 3768.97463 -3.27 ? R 49 3770.29510 3770.29439 0.71 R 51 3771.60437 3771.60357 0.80 R 52 3772.25555 3772.25421 1.34 R 53 3772.90175 3772.90224 -0.49 R 54 3773.54790 3773.54765 0.26 R 55 3774.19014 3774.19044 -0.30 R 57 3775.46782 3775.46822 -0.40 3200e<--- 1000e band centerd at 3785.02cm-1 line obs calc obs-calc P 46 3741.30564 3741.30469 0.95 P 45 3742.38778 3742.38147 6.31 * P 44 3743.45049 3743.45382 -3.33 ? P 42 3745.58389 3745.58479 -0.90 P 41 3746.64295 3746.64318 -0.23 P 40 3747.69790 3747.69671 1.19 P 38 3749.79241 3749.78874 3.67 ? P 37 3750.82711 3750.82706 0.05 P 36 3751.86020 3751.86012 0.09 P 35 3752.88976 3752.88783 1.93 P 34 3753.90904 3753.91012 -1.07 P 33 3754.92840 3754.92689 1.51 P 32 3755.93729 3755.93807 -0.79 P 31 3756.94354 3756.94359 -0.05 P 30 3757.94301 3757.94338 -0.37 P 29 3758.93741 3758.93736 0.06 P 28 3759.92931 3759.92546 3.85 * P 27 3760.90704 3760.90763 -0.59 P 26 3761.88261 3761.88380 -1.19 P 25 3762.85462 3762.85392 0.70 P 24 3763.81893 3763.81792 1.01 P 23 3764.77869 3764.77576 2.93 ? P 22 3765.72716 3765.72739 -0.24 P 21 3766.67260 3766.67275 -0.16 P 20 3767.61286 3767.61181 1.05 P 19 3768.54594 3768.54451 1.43 P 18 3769.47588 3769.47081 5.07 * P 17 3770.38962 3770.39069 -1.07 P 16 3771.30328 3771.30409 -0.81 P 15 3772.21149 3772.21099 0.50 P 14 3773.11064 3773.11135 -0.72 P 13 3774.00445 3774.00515 -0.70 P 12 3774.89233 3774.89234 -0.01 P 11 3775.77197 3775.77292 -0.94 P 10 3776.64785 3776.64684 1.01 P 9 3777.51506 3777.51410 0.96 P 8 3778.37273 3778.37467 -1.94 ? P 7 3779.22797 3779.22852 -0.55 P 6 3780.07638 3780.07565 0.73 P 5 3780.91460 3780.91604 -1.45 P 4 3781.74163 3781.74968 -8.05 * P 3 3782.57235 3782.57655 -4.21 ? R 0 3785.81471 3785.81622 -1.51 R 1 3786.60973 3786.60917 0.56 R 2 3787.39407 3787.39531 -1.24 R 3 3788.17590 3788.17467 1.23 R 5 3789.71253 3789.71302 -0.49 R 7 3791.22496 3791.22427 0.69 R 8 3791.97101 3791.96976 1.25 R 9 3792.70748 3792.70850 -1.02 R 10 3793.43949 3793.44051 -1.03 R 11 3794.16506 3794.16582 -0.76 R 12 3794.88548 3794.88443 1.05 R 13 3795.59740 3795.59637 1.03 R 14 3796.30249 3796.30166 0.83 R 15 3797.00185 3797.00033 1.52 R 16 3797.69262 3797.69241 0.21 R 17 3798.37919 3798.37791 1.27 R 18 3799.05403 3799.05688 -2.86 * R 19 3799.72906 3799.72935 -0.29 R 20 3800.39621 3800.39536 0.85 R 21 3801.05371 3801.05493 -1.23 R 24 3802.99548 3802.99552 -0.04 R 26 3804.25711 3804.25792 -0.81 R 27 3804.87965 3804.87987 -0.22 R 28 3805.49501 3805.49574 -0.73 R 29 3806.11041 3806.10558 4.83 * R 30 3806.70823 3806.70944 -1.22 R 31 3807.30589 3807.30741 -1.52 R 33 3808.48506 3808.48590 -0.85 R 34 3809.06718 3809.06658 0.61 R 35 3809.64417 3809.64164 2.53 * R 37 3810.77566 3810.77525 0.42 R 38 3811.33519 3811.33397 1.22 R 39 3811.88820 3811.88742 0.79 R 40 3812.43070 3812.43569 -4.99 ? R 43 3814.05024 3814.05047 -0.24 R 44 3814.57708 3814.57908 -1.99 R 45 3815.10267 3815.10304 -0.36 R 46 3815.62316 3815.62247 0.69 3000e<--- 0000e band centerd at 3795.45cm-1 line obs calc obs-calc P 68 3722.39721 3722.40217 -4.96 ? P 66 3725.00080 3725.00126 -0.47 P 65 3726.29413 3726.29328 0.85 P 64 3727.58013 3727.58011 0.02 P 63 3728.86338 3728.86163 1.76 ? P 61 3731.40348 3731.40823 -4.75 ? P 60 3732.67454 3732.67309 1.44 P 59 3733.93224 3733.93218 0.06 P 58 3735.18532 3735.18537 -0.05 P 57 3736.42836 3736.43258 -4.22 ? P 56 3737.67381 3737.67370 0.11 P 55 3738.90860 3738.90863 -0.03 P 54 3740.13736 3740.13728 0.08 P 52 3742.57510 3742.57536 -0.26 P 51 3743.78365 3743.78462 -0.98 P 50 3744.98749 3744.98725 0.24 P 49 3746.18344 3746.18317 0.27 P 48 3747.37265 3747.37230 0.35 P 47 3748.55133 3748.55456 -3.23 ? P 46 3749.72811 3749.72988 -1.78 P 45 3750.89795 3750.89820 -0.25 P 44 3752.05993 3752.05944 0.50 P 43 3753.21340 3753.21353 -0.13 P 42 3754.35910 3754.36042 -1.32 P 41 3755.50087 3755.50004 0.82 P 40 3756.63187 3756.63234 -0.47 P 39 3757.75820 3757.75725 0.95 P 38 3758.87532 3758.87473 0.59 P 37 3759.98460 3759.98471 -0.11 P 36 3761.08759 3761.08716 0.44 P 35 3762.18288 3762.18201 0.88 P 34 3763.26862 3763.26922 -0.60 P 33 3764.34784 3764.34874 -0.91 P 32 3765.42090 3765.42054 0.35 P 31 3766.48424 3766.48457 -0.33 P 30 3767.54005 3767.54079 -0.74 P 29 3768.58977 3768.58915 0.62 P 28 3769.63011 3769.62963 0.48 P 27 3770.66372 3770.66218 1.54 P 26 3771.68725 3771.68678 0.47 P 25 3772.70384 3772.70338 0.46 P 24 3773.71190 3773.71196 -0.07 P 23 3774.71205 3774.71249 -0.45 P 22 3775.70473 3775.70494 -0.21 P 21 3776.68948 3776.68927 0.21 P 20 3777.66508 3777.66548 -0.39 P 19 3778.63372 3778.63351 0.21 P 18 3779.59308 3779.59337 -0.29 P 17 3780.54531 3780.54501 0.30 P 16 3781.48812 3781.48843 -0.31 P 15 3782.42381 3782.42360 0.21 P 14 3783.35054 3783.35050 0.04 P 13 3784.26884 3784.26911 -0.27 P 12 3785.17967 3785.17942 0.25 P 11 3786.08182 3786.08141 0.41 P 10 3786.97527 3786.97507 0.20 P 9 3787.86007 3787.86037 -0.30 P 8 3788.73693 3788.73732 -0.39 P 7 3789.60552 3789.60589 -0.37 P 6 3790.46611 3790.46608 0.03 P 5 3791.31802 3791.31788 0.15 P 4 3792.16173 3792.16127 0.46 P 3 3792.99656 3792.99625 0.31 P 2 3793.82318 3793.82282 0.36 P 1 3794.64119 3794.64096 0.23 R 0 3796.25118 3796.25196 -0.78 R 1 3797.04391 3797.04481 -0.90 R 2 3797.82836 3797.82922 -0.86 R 3 3798.60500 3798.60519 -0.19 R 4 3799.37338 3799.37273 0.65 R 5 3800.13254 3800.13183 0.71 R 6 3800.88262 3800.88250 0.12 R 7 3801.62442 3801.62473 -0.30 R 8 3802.35829 3802.35853 -0.24 R 9 3803.08430 3803.08391 0.38 R 10 3803.80102 3803.80088 0.14 R 11 3804.50913 3804.50943 -0.31 R 12 3805.20964 3805.20958 0.05 R 13 3805.90180 3805.90134 0.46 R 14 3806.58442 3806.58472 -0.30 R 15 3807.25991 3807.25972 0.19 R 16 3807.92612 3807.92637 -0.25 R 17 3808.58473 3808.58467 0.06 R 18 3809.23479 3809.23464 0.15 R 19 3809.87638 3809.87629 0.09 R 20 3810.50929 3810.50965 -0.36 R 21 3811.13501 3811.13473 0.28 R 22 3811.75131 3811.75155 -0.24 R 23 3812.35974 3812.36013 -0.39 R 24 3812.96084 3812.96050 0.34 R 25 3813.55300 3813.55267 0.32 R 26 3814.13654 3814.13668 -0.14 R 27 3814.71195 3814.71255 -0.60 R 28 3815.27962 3815.28031 -0.69 R 29 3815.83922 3815.83998 -0.76 R 30 3816.39109 3816.39160 -0.52 R 31 3816.93548 3816.93521 0.27 R 32 3817.47168 3817.47083 0.84 R 33 3817.99819 3817.99851 -0.32 R 34 3818.51784 3818.51828 -0.44 R 35 3819.03062 3819.03017 0.45 R 36 3819.53373 3819.53424 -0.52 R 37 3820.03010 3820.03053 -0.43 R 38 3820.51962 3820.51907 0.55 ? R 39 3821.00099 3820.99993 1.07 R 40 3821.47430 3821.47314 1.16 R 41 3821.94014 3821.93876 1.38 R 42 3822.39704 3822.39684 0.20 R 43 3822.84586 3822.84744 -1.58 R 44 3823.29186 3823.29062 1.24 ? R 45 3823.72494 3823.72643 -1.49 R 46 3824.15521 3824.15495 0.27 R 47 3824.57632 3824.57622 0.10 R 48 3824.99123 3824.99033 0.89 R 49 3825.39750 3825.39735 0.16 R 50 3825.79743 3825.79734 0.09 R 51 3826.19060 3826.19038 0.22 R 52 3826.57647 3826.57654 -0.07 R 53 3826.95583 3826.95592 -0.09 R 54 3827.32845 3827.32860 -0.16 R 55 3827.69406 3827.69466 -0.60 R 56 3828.05411 3828.05419 -0.07 R 57 3828.40676 3828.40728 -0.53 R 58 3828.75344 3828.75404 -0.61 R 59 3829.09432 3829.09456 -0.25 R 60 3829.42279 3829.42895 -6.16 ? R 61 3829.75793 3829.75731 0.63 R 62 3830.07974 3830.07975 -0.01 R 63 3830.39354 3830.39639 -2.85 ? R 64 3830.70808 3830.70734 0.75 R 65 3831.01286 3831.01273 0.13 R 67 3831.60632 3831.60731 -0.99 4000e<--- 0200e band centerd at 3816.68cm-1 line obs calc obs-calc P 46 3768.68942 3768.69407 -4.65 * P 44 3771.22042 3771.22438 -3.96 ? P 43 3772.46883 3772.47487 -6.04 ? P 42 3773.71685 3773.71553 1.32 P 41 3774.94557 3774.94634 -0.77 P 40 3776.16569 3776.16727 -1.59 P 39 3777.37742 3777.37829 -0.87 P 37 3779.76227 3779.77049 -8.22 ? P 36 3780.95312 3780.95161 1.51 P 35 3782.12200 3782.12272 -0.72 P 34 3783.28787 3783.28379 4.08 ? P 32 3785.57565 3785.57574 -0.09 P 31 3786.71044 3786.70658 3.86 ? P 28 3790.03959 3790.03831 1.28 P 27 3791.12894 3791.12857 0.37 P 25 3793.27815 3793.27852 -0.37 P 25 3793.27815 3793.27852 -0.37 P 24 3794.33902 3794.33818 0.85 P 23 3795.39318 3795.38761 5.57 ? P 21 3797.45650 3797.45573 0.77 P 20 3798.47303 3798.47440 -1.37 P 19 3799.48376 3799.48279 0.97 P 18 3800.48672 3800.48089 5.83 ? P 17 3801.46712 3801.46869 -1.57 P 16 3802.44709 3802.44618 0.91 P 15 3803.41281 3803.41336 -0.55 P 14 3804.36912 3804.37020 -1.08 P 13 3805.31711 3805.31671 0.40 P 12 3806.25436 3806.25287 1.49 P 11 3807.17987 3807.17867 1.20 P 10 3808.09364 3808.09412 -0.48 P 9 3808.99907 3808.99919 -0.12 P 7 3810.77566 3810.77819 -2.53 ? P 6 3811.64333 3811.65210 -8.77 ? P 4 3813.36786 3813.36872 -0.86 P 3 3814.21004 3814.21142 -1.38 R 1 3818.26782 3818.26851 -0.70 R 4 3820.57757 3820.57748 0.09 R 5 3821.32621 3821.32622 -0.01 R 6 3822.06465 3822.06450 0.15 R 7 3822.78806 3822.79232 -4.26 ? R 8 3823.51030 3823.50966 0.64 R 10 3824.91447 3824.91294 1.54 R 11 3825.59916 3825.59886 0.30 R 12 3826.27364 3826.27430 -0.66 R 14 3827.59280 3827.59374 -0.94 R 15 3828.23868 3828.23774 0.94 R 16 3828.87275 3828.87125 1.50 R 17 3829.49608 3829.49428 1.80 R 19 3830.70808 3830.70889 -0.81 R 20 3831.30433 3831.30047 3.86 ? R 21 3831.87994 3831.88158 -1.64 R 22 3832.45199 3832.45221 -0.22 R 23 3833.01210 3833.01236 -0.26 R 25 3834.09942 3834.10127 -1.85 R 26 3834.62873 3834.63003 -1.30 R 27 3835.15028 3835.14834 1.94 R 28 3835.65539 3835.65621 -0.82 R 30 3836.63960 3836.64063 -1.03 R 31 3837.12022 3837.11721 3.01 ? R 32 3837.58363 3837.58338 0.25 R 34 3838.48595 3838.48454 1.41 R 35 3838.91934 3838.91956 -0.22 R 38 3840.16665 3840.16256 4.09 ? R 39 3840.55817 3840.55627 1.90 R 40 3840.94071 3840.93969 1.02 R 41 3841.31097 3841.31286 -1.89 R 42 3841.67758 3841.67579 1.79 ? R 43 3842.02916 3842.02851 0.65 ? R 44 3842.37745 3842.37104 6.41 ? 2310e<--- 0110e band centerd at 3819.53cm-1 line obs calc obs-calc P 61 3755.09774 3755.09816 -0.42 P 59 3757.66154 3757.66571 -4.17 ? P 58 3758.93741 3758.93904 -1.63 ? P 57 3760.19940 3760.20534 -5.94 ? P 56 3761.46465 3761.46454 0.10 P 55 3762.71365 3762.71661 -2.96 ? P 54 3763.95939 3763.96148 -2.09 ? P 53 3765.19811 3765.19911 -0.99 P 52 3766.43032 3766.42944 0.88 P 51 3767.65084 3767.65244 -1.60 * P 50 3768.86837 3768.86805 0.32 P 49 3770.07644 3770.07624 0.21 P 48 3771.27664 3771.27695 -0.31 P 47 3772.47028 3772.47015 0.13 P 46 3773.65615 3773.65579 0.36 P 45 3774.83355 3774.83384 -0.30 P 44 3776.00388 3776.00426 -0.38 P 43 3777.16708 3777.16700 0.07 P 42 3778.32293 3778.32204 0.89 P 40 3780.60860 3780.60886 -0.26 P 39 3781.74123 3781.74056 0.66 P 38 3782.86440 3782.86443 -0.03 P 37 3783.98040 3783.98042 -0.02 P 36 3785.08843 3785.08851 -0.08 P 35 3786.18869 3786.18866 0.03 P 34 3787.28091 3787.28085 0.06 P 33 3788.36489 3788.36505 -0.16 P 32 3789.44126 3789.44123 0.02 P 31 3790.50927 3790.50937 -0.11 P 30 3791.56951 3791.56944 0.07 P 28 3793.66531 3793.66529 0.03 P 27 3794.70103 3794.70101 0.02 P 26 3795.72859 3795.72858 0.02 P 25 3796.74795 3796.74796 -0.01 P 24 3797.75923 3797.75915 0.09 P 23 3798.76203 3798.76211 -0.07 P 22 3799.75671 3799.75683 -0.12 P 21 3800.74331 3800.74329 0.02 P 20 3801.72108 3801.72148 -0.40 P 19 3802.69140 3802.69138 0.02 P 18 3803.65293 3803.65297 -0.05 P 17 3804.60606 3804.60624 -0.18 P 16 3805.55095 3805.55117 -0.22 P 15 3806.48768 3806.48775 -0.07 P 14 3807.41590 3807.41596 -0.07 P 13 3808.33572 3808.33580 -0.08 P 11 3810.15013 3810.15030 -0.16 P 10 3811.04480 3811.04493 -0.13 P 9 3811.93112 3811.93115 -0.03 P 8 3812.80892 3812.80893 -0.01 P 7 3813.67911 3813.67828 0.83 P 6 3814.54165 3814.53918 2.47 ? P 5 3815.39320 3815.39162 1.58 ? P 4 3816.23588 3816.23560 0.29 P 3 3817.07053 3817.07111 -0.59 P 2 3817.89716 3817.89815 -0.99 R 1 3821.12427 3821.12146 2.81 ? R 2 3821.90755 3821.90606 1.49 R 3 3822.68240 3822.68216 0.23 R 4 3823.44991 3823.44977 0.14 R 5 3824.20910 3824.20888 0.23 R 6 3824.95943 3824.95948 -0.06 R 7 3825.70152 3825.70159 -0.08 R 8 3826.43517 3826.43520 -0.04 R 9 3827.16015 3827.16032 -0.17 R 10 3827.87689 3827.87694 -0.05 R 11 3828.58520 3828.58506 0.13 R 12 3829.28467 3829.28470 -0.03 R 13 3829.97584 3829.97586 -0.02 R 14 3830.65852 3830.65853 -0.01 R 15 3831.33265 3831.33273 -0.08 R 16 3831.99839 3831.99846 -0.07 R 17 3832.65561 3832.65573 -0.12 R 18 3833.30456 3833.30454 0.01 R 19 3833.94479 3833.94491 -0.12 R 20 3834.57682 3834.57684 -0.02 R 21 3835.20022 3835.20034 -0.12 R 22 3835.81543 3835.81542 0.00 R 23 3836.42204 3836.42210 -0.06 R 24 3837.02041 3837.02038 0.03 R 25 3837.61034 3837.61027 0.07 R 26 3838.19180 3838.19179 0.01 R 27 3838.76502 3838.76496 0.06 R 28 3839.32988 3839.32978 0.10 R 29 3839.88404 3839.88628 -2.24 ? R 30 3840.43454 3840.43447 0.07 R 31 3840.97445 3840.97436 0.09 R 32 3841.50604 3841.50598 0.06 R 33 3842.02936 3842.02934 0.02 R 34 3842.54451 3842.54446 0.05 R 35 3843.05095 3843.05137 -0.42 R 36 3843.55010 3843.55009 0.01 R 37 3844.04069 3844.04063 0.06 R 38 3844.52336 3844.52302 0.34 R 39 3844.99673 3844.99729 -0.55 R 40 3845.46338 3845.46345 -0.07 R 41 3845.92145 3845.92155 -0.10 R 42 3846.37262 3846.37160 1.02 R 43 3846.81181 3846.81363 -1.83 * R 44 3847.24747 3847.24768 -0.21 R 45 3847.67364 3847.67377 -0.13 R 46 3848.08879 3848.09193 -3.15 ? R 47 3848.50130 3848.50221 -0.90 R 48 3848.90244 3848.90462 -2.18 ? R 49 3849.29988 3849.29922 0.66 R 50 3849.68561 3849.68602 -0.42 R 51 3850.06728 3850.06508 2.20 ? R 53 3850.80054 3850.80012 0.43 R 54 3851.15526 3851.15617 -0.91 R 55 3851.50316 3851.50465 -1.49 R 56 3851.84737 3851.84558 1.79 ? R 57 3852.17647 3852.17902 -2.55 ? R 58 3852.50690 3852.50501 1.89 R 59 3852.82365 3852.82360 0.04 R 60 3853.13548 3853.13485 0.63 R 61 3853.43920 3853.43881 0.40 R 62 3853.73460 3853.73552 -0.92 2310e<--- 0110f band centerd at 3819.52cm-1 line obs calc obs-calc Q 2 3819.4958 3819.4935 2.28 ? Q 3 3819.4672 3819.4639 3.35 ? Q 5 3819.3746 3819.3749 -0.32 Q 6 3819.3157 3819.3156 0.10 Q 9 3819.0724 3819.0781 -5.70 ? Q 11 3818.8705 3818.8700 0.53 Q 12 3818.7508 3818.7509 -0.15 Q 13 3818.6219 3818.6218 0.11 Q 15 3818.3375 3818.3334 4.03 * Q 16 3818.1740 3818.1741 -0.01 Q 18 3817.8238 3817.8248 -1.07 Q 19 3817.6357 3817.6349 0.81 Q 22 3817.0084 3817.0033 5.03 ? Q 23 3816.7782 3816.7721 6.08 ? 2310f<--- 0110e band centerd at 3819.53cm-1 line obs calc obs-calc Q 3 3819.4958 3819.4934 2.35 ? Q 4 3819.4672 3819.4694 -2.17 ? Q 6 3819.4031 3819.4035 -0.36 Q 7 3819.3652 3819.3617 3.55 ? Q 8 3819.3157 3819.3140 1.71 Q 9 3819.2596 3819.2606 -1.02 Q 10 3819.2005 3819.2015 -0.94 Q 11 3819.1371 3819.1367 0.42 Q 12 3819.0724 3819.0664 6.06 ? Q 14 3818.9131 3818.9094 3.70 ? Q 15 3818.8235 3818.8229 0.59 Q 16 3818.7308 3818.7312 -0.40 Q 19 3818.4202 3818.4262 -6.02 ? 2310f<--- 0110f band centerd at 3819.53cm-1 line obs calc obs-calc P 65 3752.53347 3752.53297 0.50 P 64 3753.75096 3753.75245 -1.49 P 63 3754.97242 3754.96749 4.94 ? P 60 3758.58893 3758.58498 3.95 ? P 59 3759.78398 3759.78129 2.69 P 58 3760.97260 3760.97269 -0.09 P 56 3763.33779 3763.34042 -2.63 ? P 55 3764.51040 3764.51657 -6.17 ? P 53 3766.85221 3766.85305 -0.84 P 52 3768.01270 3768.01323 -0.53 P 51 3769.16691 3769.16792 -1.01 P 50 3770.31770 3770.31705 0.65 P 49 3771.46191 3771.46056 1.35 P 48 3772.59936 3772.59837 0.99 P 46 3774.85606 3774.85663 -0.57 P 45 3775.97630 3775.97695 -0.65 P 44 3777.09076 3777.09130 -0.54 P 43 3778.19906 3778.19963 -0.57 P 42 3779.30141 3779.30188 -0.47 P 41 3780.39735 3780.39798 -0.64 P 39 3782.57163 3782.57155 0.08 P 38 3783.64862 3783.64889 -0.28 P 37 3784.71965 3784.71988 -0.23 P 36 3785.78433 3785.78446 -0.13 P 35 3786.84249 3786.84258 -0.09 P 34 3787.89363 3787.89419 -0.56 P 33 3788.93963 3788.93925 0.38 P 32 3789.97783 3789.97771 0.12 P 31 3791.00950 3791.00954 -0.04 P 30 3792.03467 3792.03467 0.00 P 29 3793.05309 3793.05309 0.00 P 28 3794.06480 3794.06474 0.06 P 27 3795.06968 3795.06959 0.09 P 26 3796.06770 3796.06761 0.09 P 24 3798.04305 3798.04299 0.07 P 23 3799.02035 3799.02028 0.07 P 22 3799.99067 3799.99061 0.06 P 21 3800.95384 3800.95394 -0.10 P 20 3801.91019 3801.91024 -0.05 P 19 3802.85948 3802.85948 0.00 P 17 3804.73663 3804.73670 -0.07 P 16 3805.66461 3805.66463 -0.02 P 14 3807.49891 3807.49899 -0.08 P 13 3808.40520 3808.40539 -0.19 P 12 3809.30532 3809.30458 0.74 P 11 3810.19639 3810.19653 -0.14 P 10 3811.08152 3811.08124 0.28 P 9 3811.95850 3811.95868 -0.18 P 8 3812.82861 3812.82885 -0.24 P 7 3813.69108 3813.69172 -0.64 P 6 3814.54164 3814.54729 -5.65 ? P 5 3815.39319 3815.39554 -2.35 ? P 4 3816.23588 3816.23647 -0.60 P 3 3817.07052 3817.07007 0.45 P 2 3817.89716 3817.89633 0.83 R 1 3821.12426 3821.12786 -3.60 ? R 2 3821.91712 3821.91735 -0.23 R 3 3822.69926 3822.69948 -0.22 R 4 3823.47376 3823.47425 -0.49 R 5 3824.24166 3824.24165 0.01 R 7 3825.75440 3825.75441 -0.01 R 8 3826.49978 3826.49977 0.01 R 9 3827.23771 3827.23779 -0.08 R 10 3827.96842 3827.96847 -0.05 R 11 3828.69175 3828.69183 -0.08 R 12 3829.40783 3829.40788 -0.05 R 13 3830.11660 3830.11662 -0.02 R 14 3830.81804 3830.81807 -0.03 R 15 3831.51234 3831.51225 0.09 R 16 3832.19911 3832.19916 -0.05 R 17 3832.87889 3832.87882 0.07 R 18 3833.55146 3833.55126 0.20 R 19 3834.21641 3834.21648 -0.07 R 20 3834.87453 3834.87451 0.02 R 21 3835.52552 3835.52537 0.15 R 22 3836.16912 3836.16907 0.05 R 23 3836.80704 3836.80566 1.38 ? R 24 3837.43649 3837.43514 1.35 ? R 25 3838.05757 3838.05754 0.03 R 26 3838.67297 3838.67289 0.08 R 27 3839.28225 3839.28123 1.02 R 28 3839.88403 3839.88257 1.46 R 29 3840.47699 3840.47695 0.04 R 31 3841.64497 3841.64497 0.00 R 32 3842.21862 3842.21868 -0.06 R 33 3842.78549 3842.78556 -0.07 R 34 3843.34548 3843.34566 -0.19 R 35 3843.89885 3843.89902 -0.17 R 36 3844.44543 3844.44568 -0.25 R 37 3844.98589 3844.98568 0.21 R 38 3845.51866 3845.51906 -0.40 R 39 3846.04539 3846.04587 -0.48 R 40 3846.56588 3846.56616 -0.28 R 41 3847.08170 3847.07998 1.72 R 42 3847.58657 3847.58737 -0.80 R 43 3848.08944 3848.08839 1.05 R 44 3848.58251 3848.58310 -0.59 R 45 3849.07020 3849.07154 -1.34 * R 46 3849.55482 3849.55378 1.04 R 47 3850.02937 3850.02987 -0.50 R 48 3850.49847 3850.49987 -1.40 ? R 49 3850.96175 3850.96386 -2.11 ? R 50 3851.42221 3851.42188 0.33 R 51 3851.87416 3851.87401 0.15 R 52 3852.31845 3852.32031 -1.86 ? R 53 3852.76036 3852.76086 -0.50 R 54 3853.19594 3853.19573 0.21 R 55 3853.62423 3853.62498 -0.75 R 56 3854.05250 3854.04870 3.80 ? R 58 3854.88221 3854.87984 2.37 * R 60 3855.69441 3855.68979 4.62 ? R 61 3856.08950 3856.08703 2.47 ? 2420e<--- 0220e band centerd at 3838.32cm-1 line obs calc obs-calc P 44 3795.28764 3795.28146 6.19 ? P 42 3797.56514 3797.56408 1.06 P 41 3798.69507 3798.69361 1.46 P 40 3799.81534 3799.81529 0.05 P 38 3802.03768 3802.03515 2.52 ? P 36 3804.22902 3804.22374 5.28 ? P 34 3806.38254 3806.38110 1.44 P 33 3807.44317 3807.44810 -4.92 ? P 32 3808.50864 3808.50731 1.33 P 31 3809.55903 3809.55874 0.29 P 30 3810.59604 3810.60240 -6.36 * P 28 3812.66517 3812.66643 -1.26 P 25 3815.70709 3815.70433 2.76 ? P 24 3816.70298 3816.70147 1.51 P 23 3817.68887 3817.69088 -2.00 ? P 22 3818.67853 3818.67255 5.98 ? P 21 3819.64920 3819.64650 2.71 ? P 20 3820.61556 3820.61271 2.84 P 18 3822.52425 3822.52198 2.27 P 17 3823.47275 3823.46503 7.72 ? P 16 3824.40152 3824.40037 1.15 P 15 3825.32868 3825.32799 0.69 P 14 3826.24395 3826.24790 -3.95 * P 11 3828.96186 3828.96135 0.51 P 10 3829.84900 3829.85041 -1.41 P 9 3830.73237 3830.73176 0.61 P 8 3831.60632 3831.60540 0.93 P 7 3832.47565 3832.47132 4.33 * P 5 3834.17954 3834.18004 -0.50 P 4 3835.02030 3835.02282 -2.52 P 3 3835.85565 3835.85789 -2.24 R 2 3840.70578 3840.70609 -0.32 R 4 3842.26152 3842.26030 1.22 R 5 3843.02597 3843.02578 0.19 R 6 3843.78167 3843.78352 -1.85 R 8 3845.27942 3845.27571 3.71 * R 9 3846.00978 3846.01016 -0.39 R 10 3846.73503 3846.73684 -1.81 R 11 3847.45570 3847.45574 -0.04 R 12 3848.16828 3848.16686 1.42 R 13 3848.87113 3848.87018 0.95 R 14 3849.56221 3849.56570 -3.49 ? R 15 3850.25377 3850.25342 0.34 R 16 3850.93347 3850.93333 0.14 R 17 3851.60572 3851.60541 0.31 R 18 3852.27079 3852.26967 1.12 R 19 3852.92770 3852.92609 1.61 R 21 3854.21974 3854.21537 4.37 ? R 22 3854.85385 3854.84822 5.63 ? R 23 3855.47388 3855.47320 0.68 ? R 25 3856.69718 3856.69949 -2.31 R 26 3857.29873 3857.30078 -2.05 R 27 3857.89267 3857.89415 -1.49 R 28 3858.47813 3858.47960 -1.48 R 29 3859.05798 3859.05712 0.86 R 31 3860.18829 3860.18828 0.02 R 32 3860.74276 3860.74191 0.86 R 33 3861.28656 3861.28755 -0.99 R 34 3861.82462 3861.82519 -0.57 R 35 3862.35198 3862.35482 -2.84 R 36 3862.87298 3862.87642 -3.45 ? R 37 3863.38864 3863.38999 -1.35 R 38 3863.89834 3863.89550 2.84 ? R 39 3864.39250 3864.39294 -0.44 R 40 3864.88125 3864.88231 -1.06 R 41 3865.36529 3865.36357 1.72 2420f<--- 0220e band centerd at 3838.32cm-1 line obs calc obs-calc Q 2 3838.29495 3838.29216 -2.79 ? Q 3 3838.26972 3838.26903 -0.69 Q 4 3838.23771 3838.23820 0.49 Q 7 3838.09897 3838.09939 0.42 Q 9 3837.96915 3837.96824 -0.91 Q 11 3837.80970 3837.80615 -3.55 ? Q 12 3837.71251 3837.71349 0.98 Q 14 3837.50363 3837.50490 1.27 Q 15 3837.38937 3837.38895 -0.42 Q 16 3837.26661 3837.26523 -1.38 Q 19 3836.84370 3836.84729 3.60 ? Q 21 3836.52935 3836.52959 0.25 Q 22 3836.36480 3836.35898 -5.82 ? 2420f<--- 0220f band centerd at 3838.32cm-1 line obs calc obs-calc P 41 3798.82988 3798.82808 1.79 P 40 3799.93599 3799.93767 -1.69 P 37 3803.22276 3803.22361 -0.84 P 36 3804.30400 3804.30463 -0.63 P 35 3805.37993 3805.37850 1.43 P 34 3806.44665 3806.44521 1.44 P 33 3807.49810 3807.50475 -6.65 ? P 31 3809.60129 3809.60224 -0.95 P 30 3810.64219 3810.64016 2.02 P 29 3811.66892 3811.67085 -1.93 P 28 3812.69369 3812.69427 -0.58 P 25 3815.72670 3815.72080 5.91 ? P 24 3816.71809 3816.71498 3.11 ? P 23 3817.70449 3817.70180 2.69 ? P 22 3818.67853 3818.68122 -2.69 ? P 21 3819.64920 3819.65324 -4.04 ? P 20 3820.61556 3820.61782 -2.26 P 18 3822.52425 3822.52458 -0.33 P 17 3823.47275 3823.46672 6.03 ? P 16 3824.40152 3824.40133 0.19 P 15 3825.32868 3825.32839 0.28 P 14 3826.24395 3826.24789 -3.95 ? P 11 3828.96186 3828.96078 1.08 P 10 3829.84900 3829.84981 -0.82 P 9 3830.73237 3830.73119 1.18 P 8 3831.60632 3831.60489 1.43 P 7 3832.47565 3832.47090 4.75 ? P 5 3834.17954 3834.17981 -0.28 P 4 3835.02030 3835.02269 -2.39 P 3 3835.85565 3835.85783 -2.18 R 2 3840.70578 3840.70593 -0.15 R 4 3842.26152 3842.25989 1.62 R 5 3843.02597 3843.02524 0.73 R 6 3843.78167 3843.78282 -1.15 R 8 3845.27942 3845.27476 4.66 ? R 9 3846.00978 3846.00912 0.66 R 10 3846.73503 3846.73575 -0.72 R 11 3847.45570 3847.45466 1.03 R 12 3848.16828 3848.16587 2.41 R 13 3848.87113 3848.86938 1.75 R 14 3849.56221 3849.56520 -2.99 ? R 15 3850.25377 3850.25335 0.42 R 16 3850.93347 3850.93384 -0.37 R 17 3851.60572 3851.60669 -0.97 R 18 3852.27079 3852.27190 -1.11 R 19 3852.92770 3852.92950 -1.80 R 21 3854.21974 3854.22190 -2.16 ? R 22 3854.85385 3854.85674 -2.89 ? R 23 3855.47388 3855.48402 -10.14 ? R 25 3856.71672 3856.71596 0.76 R 26 3857.32156 3857.32065 0.91 R 27 3857.91919 3857.91785 1.34 R 28 3858.50598 3858.50755 -1.57 R 29 3859.08646 3859.08977 -3.31 ? R 30 3859.66435 3859.66453 -0.18 R 31 3860.23220 3860.23183 0.37 R 32 3860.79302 3860.79167 1.35 R 33 3861.34517 3861.34407 1.10 R 34 3861.88889 3861.88903 -0.14 R 35 3862.43021 3862.42654 3.67 ? R 36 3862.95533 3862.95662 -1.29 R 37 3863.47821 3863.47925 -1.03 R 38 3863.99847 3863.99442 4.04 ? R 39 3864.50157 3864.50214 -0.57 R 40 3865.00625 3865.00239 3.86 ? R 41 3865.49578 3865.49515 0.63 R 42 3865.98622 3865.98040 5.82 ? 3200e<--- 0200e band centerd at 3894.94cm-1 line obs calc obs-calc P 40 3853.76214 3853.76299 -0.85 * P 37 3857.42487 3857.42388 0.99 * P 36 3858.62793 3858.62601 1.91 P 35 3859.81902 3859.81884 0.18 P 34 3861.00155 3861.00222 -0.66 P 33 3862.17672 3862.17603 0.69 P 31 3864.50157 3864.49445 7.12 * P 30 3865.63875 3865.63883 -0.08 P 28 3867.89605 3867.89736 -1.31 P 27 3869.01075 3869.01130 -0.55 P 24 3872.29306 3872.29064 2.41 ? P 23 3873.36079 3873.36262 -1.83 P 20 3876.51323 3876.51399 -0.76 P 19 3877.54315 3877.54266 0.49 P 18 3878.56192 3878.56031 1.60 P 17 3879.56476 3879.56689 -2.13 P 16 3880.56234 3880.56233 0.02 P 15 3881.54674 3881.54656 0.18 P 14 3882.52024 3882.51954 0.69 P 13 3883.48369 3883.48121 2.47 ? P 12 3884.43144 3884.43153 -0.08 P 11 3885.37308 3885.37043 2.65 * P 10 3886.29714 3886.29790 -0.76 P 9 3887.21272 3887.21387 -1.15 P 8 3888.11810 3888.11833 -0.23 P 7 3889.00999 3889.01124 -1.25 P 6 3889.89316 3889.89256 0.60 P 5 3890.76904 3890.76228 6.76 ? P 4 3891.61887 3891.62037 -1.50 ? P 3 3892.46713 3892.46681 0.31 P 2 3893.31099 3893.30159 9.39 ? R 2 3897.30156 3897.30027 1.29 R 3 3898.06625 3898.06494 1.31 R 4 3898.82167 3898.81794 3.74 ? R 5 3899.55992 3899.55927 0.65 R 6 3900.28858 3900.28895 -0.37 R 7 3901.00454 3901.00700 -2.46 ? R 8 3901.71289 3901.71344 -0.56 R 9 3902.39879 3902.40830 -9.51 * R 10 3903.08956 3903.09159 -2.03 R 11 3903.76369 3903.76336 0.33 R 12 3904.42621 3904.42364 2.57 ? R 13 3905.07021 3905.07247 -2.26 ? R 14 3905.71162 3905.70989 1.73 R 15 3906.33569 3906.33594 -0.25 R 16 3906.95019 3906.95068 -0.49 R 17 3907.54742 3907.55415 -6.73 ? R 18 3908.14661 3908.14642 0.19 R 19 3908.72697 3908.72754 -0.57 R 20 3909.29800 3909.29758 0.42 R 21 3909.85843 3909.85660 1.83 R 22 3910.40096 3910.40467 -3.71 ? R 23 3910.94484 3910.94188 2.96 R 24 3911.46854 3911.46830 0.25 R 25 3911.98393 3911.98400 -0.07 R 26 3912.49195 3912.48908 2.86 ? R 27 3912.98411 3912.98363 0.48 R 28 3913.46599 3913.46774 -1.75 R 29 3913.94128 3913.94151 -0.23 R 30 3914.40150 3914.40504 -3.54 ? R 31 3914.86134 3914.85843 2.90 ? R 32 3915.30202 3915.30181 0.21 R 33 3915.73541 3915.73527 0.14 R 34 3916.15899 3916.15895 0.04 R 35 3916.57833 3916.57296 5.37 ? R 36 3916.97633 3916.97742 -1.10 R 38 3917.75663 3917.75828 -1.65 R 39 3918.13634 3918.13494 1.40 R 40 3918.50256 3918.50262 -0.05 R 41 3918.85748 3918.86146 -3.98 ? R 42 3919.20847 3919.21162 -3.14 ? R 43 3919.55044 3919.55326 -2.81 ? R 44 3919.88206 3919.88654 -4.49 ? 0311e<--- 0000e band centerd at 3896.78cm-1 line obs calc obs-calc P 42 3858.10826 3858.10966 -1.40 P 41 3859.14394 3859.14381 0.13 P 39 3861.19816 3861.19487 3.29 ? P 38 3862.21014 3862.21182 -1.68 P 37 3863.21844 3863.22308 -4.65 ? P 35 3865.22859 3865.22864 -0.05 P 34 3866.22469 3866.22297 1.72 P 33 3867.21137 3867.21169 -0.33 P 32 3868.19647 3868.19482 1.65 P 29 3871.10871 3871.11086 -2.14 P 28 3872.07373 3872.07180 1.94 P 27 3873.02745 3873.02723 0.22 P 26 3873.97270 3873.97717 -4.47 ? P 25 3874.92163 3874.92162 0.01 P 24 3875.85934 3875.86061 -1.27 P 23 3876.79462 3876.79414 0.49 P 22 3877.72064 3877.72222 -1.58 P 21 3878.64415 3878.64486 -0.71 P 20 3879.56476 3879.56208 2.68 ? P 19 3880.47202 3880.47388 -1.86 P 18 3881.38172 3881.38027 1.45 P 17 3882.28020 3882.28126 -1.06 P 16 3883.17585 3883.17686 -1.00 P 15 3884.07048 3884.06706 3.42 ? P 14 3884.95123 3884.95189 -0.66 P 13 3885.83621 3885.83134 4.87 ? P 12 3886.70659 3886.70541 1.18 P 11 3887.57282 3887.57412 -1.30 P 10 3888.43638 3888.43746 -1.08 P 9 3889.29601 3889.29544 0.57 P 8 3890.14654 3890.14805 -1.51 P 7 3890.99841 3890.99531 3.10 ? P 6 3891.83796 3891.83721 0.75 P 5 3892.67483 3892.67374 1.09 P 4 3893.50693 3893.50492 2.01 P 3 3894.33360 3894.33074 2.87 ? R 1 3898.37895 3898.37929 -0.34 R 2 3899.17526 3899.17287 2.39 R 3 3899.96003 3899.96106 -1.03 R 4 3900.74206 3900.74386 -1.80 R 5 3901.52362 3901.52125 2.37 R 6 3902.29803 3902.29323 4.80 * R 7 3903.06052 3903.05979 0.73 R 8 3903.82317 3903.82093 2.24 R 9 3904.57601 3904.57662 -0.61 R 10 3905.32743 3905.32687 0.57 R 12 3906.80965 3906.81097 -1.33 R 13 3907.54742 3907.54481 2.61 ? R 14 3908.27303 3908.27314 -0.12 R 15 3908.99628 3908.99597 0.31 R 16 3909.71232 3909.71327 -0.96 R 17 3910.42309 3910.42504 -1.94 R 19 3911.83045 3911.83188 -1.44 R 20 3912.52733 3912.52693 0.40 R 21 3913.21551 3913.21637 -0.86 R 22 3913.89875 3913.90019 -1.45 R 23 3914.58010 3914.57837 1.73 R 24 3915.25243 3915.25089 1.54 R 25 3915.91754 3915.91772 -0.18 R 26 3916.57833 3916.57885 -0.52 R 27 3917.23551 3917.23425 1.26 R 28 3917.88461 3917.88391 0.70 R 29 3918.52791 3918.52779 0.11 R 30 3919.16657 3919.16588 0.69 R 31 3919.79684 3919.79816 -1.32 R 32 3920.42632 3920.42458 1.74 R 33 3921.04592 3921.04514 0.78 R 34 3921.66128 3921.65981 1.47 R 35 3922.26494 3922.26854 -3.60 ? R 36 3922.87018 3922.87133 -1.15 R 37 3923.46828 3923.46814 0.14 R 38 3924.06331 3924.05894 4.37 ? R 39 3924.64375 3924.64369 0.06 R 40 3925.22262 3925.22238 0.24 R 41 3925.79200 3925.79496 -2.97 * 0311f<--- 0000e band centerd at 3896.78cm-1 line obs calc obs-calc Q 7 3896.70283 3896.70179 1.04 Q 8 3896.68008 3896.68051 -0.43 Q 9 3896.65614 3896.65655 -0.40 Q 10 3896.63072 3896.62989 0.83 Q 11 3896.60035 3896.60054 -0.19 Q 12 3896.57179 3896.56848 3.30 ? Q 13 3896.53255 3896.53371 -1.16 Q 14 3896.49442 3896.49621 -1.79 Q 15 3896.45495 3896.45596 -1.01 Q 16 3896.41163 3896.41297 -1.33 Q 17 3896.36753 3896.36720 0.33 Q 18 3896.31982 3896.31866 1.16 Q 19 3896.26890 3896.26732 1.58 Q 20 3896.21114 3896.21317 -2.03 ? Q 21 3896.15802 3896.15619 1.83 Q 22 3896.09767 3896.09636 1.32 Q 23 3896.03270 3896.03367 -0.96 Q 24 3895.96836 3895.96809 0.27 Q 25 3895.89923 3895.89961 -0.38 Q 26 3895.82837 3895.82820 0.17 Q 27 3895.75421 3895.75384 0.37 Q 28 3895.68312 3895.67651 6.61 * Q 29 3895.59680 3895.59619 0.62 Q 30 3895.51308 3895.51284 0.23 Q 31 3895.42652 3895.42646 0.07 Q 32 3895.33652 3895.33700 -0.48 Q 33 3895.24573 3895.24444 1.29 ? Q 34 3895.14686 3895.14876 -1.90 Q 35 3895.04752 3895.04992 -2.41 * Q 36 3894.94535 3894.94790 -2.55 ? Q 37 3894.84232 3894.84267 -0.35 Q 38 3894.73356 3894.73418 -0.62 Q 39 3894.62315 3894.62242 0.73 Q 40 3894.50145 3894.50735 -5.91 ? Q 42 3894.26360 3894.26714 -3.53 * Q 43 3894.14151 3894.14192 -0.42 Q 44 3894.01415 3894.01326 0.89 Q 45 3893.87746 3893.88111 -3.65 ? 1201e<--- 0110e band centerd at 4000.36cm-1 line obs calc obs-calc P 42 3958.88452 3958.88022 4.30 ? P 41 3960.05026 3960.05034 -0.08 P 40 3961.21130 3961.21117 0.13 P 39 3962.36080 3962.36275 -1.95 P 38 3963.50473 3963.50510 -0.37 P 37 3964.63830 3964.63828 0.02 P 36 3965.76144 3965.76231 -0.88 P 35 3966.87563 3966.87724 -1.62 P 34 3967.98283 3967.98310 -0.26 P 33 3969.07843 3969.07992 -1.49 P 32 3970.16547 3970.16773 -2.26 ? P 31 3971.24709 3971.24656 0.53 P 30 3972.31420 3972.31645 -2.25 P 29 3973.37872 3973.37742 1.30 P 28 3974.43037 3974.42951 0.86 P 27 3975.47221 3975.47273 -0.52 P 26 3976.50660 3976.50712 -0.52 P 25 3977.53345 3977.53269 0.76 P 24 3978.55089 3978.54948 1.41 P 23 3979.55757 3979.55750 0.07 P 22 3980.55885 3980.55678 2.07 P 21 3981.54662 3981.54733 -0.71 P 20 3982.52757 3982.52918 -1.61 P 19 3983.50326 3983.50234 0.92 P 18 3984.46789 3984.46684 1.05 P 17 3985.42286 3985.42268 0.19 P 16 3986.36889 3986.36987 -0.98 P 15 3987.30778 3987.30845 -0.67 P 14 3988.23223 3988.23841 -6.18 ? P 13 3989.15888 3989.15977 -0.89 P 12 3990.07666 3990.07253 4.13 ? P 11 3990.97773 3990.97672 1.01 P 10 3991.87275 3991.87233 0.42 P 9 3992.76181 3992.75937 2.44 * P 8 3993.63769 3993.63786 -0.16 P 7 3994.50863 3994.50778 0.85 P 6 3995.36402 3995.36915 -5.13 ? P 5 3996.22256 3996.22198 0.58 R 2 4002.73491 4002.73671 -1.80 R 3 4003.50799 4003.51252 -4.53 ? R 4 4004.27135 4004.27975 -8.40 ? R 5 4005.03791 4005.03838 -0.46 R 6 4005.79162 4005.78841 3.21 ? R 7 4006.53221 4006.52982 2.40 ? R 9 4007.98963 4007.98674 2.89 ? R 10 4008.70284 4008.70222 0.62 R 11 4009.40702 4009.40903 -2.00 R 12 4010.10101 4010.10715 -6.14 ? R 13 4010.79288 4010.79655 -3.68 ? R 14 4011.47839 4011.47723 1.15 R 15 4012.14875 4012.14916 -0.41 R 16 4012.81708 4012.81232 4.76 ? R 17 4013.46351 4013.46669 -3.18 ? R 18 4014.11316 4014.11224 0.92 R 19 4014.74900 4014.74895 0.05 R 21 4015.99612 4015.99573 0.39 R 22 4016.60002 4016.60576 -5.74 ? R 23 4017.20675 4017.20683 -0.08 R 24 4017.79904 4017.79891 0.12 R 25 4018.38960 4018.38199 7.61 ? R 27 4019.52488 4019.52096 3.92 ? R 28 4020.07622 4020.07679 -0.57 R 29 4020.62810 4020.62347 4.63 ? R 30 4021.15738 4021.16096 -3.58 * R 31 4021.68956 4021.68923 0.33 R 32 4022.21468 4022.20823 6.45 ? R 33 4022.71751 4022.71792 -0.41 R 34 4023.21540 4023.21827 -2.87 ? R 35 4023.71125 4023.70923 2.02 R 36 4024.19125 4024.19076 0.49 R 37 4024.66325 4024.66281 0.44 R 38 4025.12716 4025.12533 1.82 R 39 4025.57844 4025.57829 0.15 R 40 4026.02775 4026.02163 6.13 ? 1201e<--- 0110f band centerd at 4000.36cm-1 line obs calc obs-calc Q 1 4000.34376 4000.34960 -5.84 ? Q 2 4000.32385 4000.32950 -5.65 ? Q 3 4000.30109 4000.29935 1.75 ? Q 4 4000.25613 4000.25914 -3.01 ? Q 5 4000.20952 4000.20887 0.65 Q 6 4000.14745 4000.14853 -1.08 Q 7 4000.07125 4000.07812 -6.87 * Q 8 3999.99537 3999.99763 -2.26 ? Q 9 3999.90678 3999.90706 -0.27 Q 10 3999.80524 3999.80638 -1.14 Q 11 3999.69578 3999.69560 0.18 Q 12 3999.57399 3999.57469 -0.70 Q 13 3999.44428 3999.44366 0.63 Q 14 3999.30406 3999.30247 1.58 Q 15 3999.15261 3999.15113 1.49 Q 16 3998.99473 3998.98960 5.13 ? Q 17 3998.81888 3998.81788 1.00 Q 18 3998.63573 3998.63595 -0.22 Q 19 3998.44246 3998.44378 -1.32 Q 20 3998.24119 3998.24136 -0.18 Q 21 3998.02704 3998.02867 -1.63 Q 22 3997.80654 3997.80568 0.87 Q 23 3997.57317 3997.57237 0.81 Q 24 3997.32780 3997.32871 -0.91 Q 25 3997.07481 3997.07468 0.13 Q 26 3996.81155 3996.81026 1.29 Q 27 3996.53447 3996.53541 -0.93 Q 28 3996.25002 3996.25010 -0.08 Q 29 3995.95654 3995.95431 2.23 ? Q 30 3995.64706 3995.64801 -0.95 Q 31 3995.33365 3995.33115 2.50 ? Q 33 3994.66478 3994.66568 -0.90 Q 34 3994.31841 3994.31698 1.43 Q 35 3993.96161 3993.95759 4.02 ? Q 36 3993.58872 3993.58749 1.24 Q 37 3993.21607 3993.20662 9.45 ? Q 38 3992.81996 3992.81494 5.01 ? Q 39 3992.41074 3992.41243 -1.69 Q 40 3991.99948 3991.99903 0.45 Q 41 3991.57496 3991.57470 0.25 Q 44 3990.23234 3990.23571 -3.37 ? 1221e<--- 0110e band centerd at 4014.74cm-1 line obs calc obs-calc P 40 3976.54693 3976.54734 -0.41 P 39 3977.64080 3977.64118 -0.39 P 38 3978.72721 3978.72830 -1.09 P 37 3979.80876 3979.80866 0.09 P 36 3980.88136 3980.88222 -0.86 P 35 3981.94744 3981.94893 -1.49 P 34 3983.01094 3983.00876 2.18 P 33 3984.06134 3984.06168 -0.34 P 32 3985.10812 3985.10764 0.48 P 31 3986.14227 3986.14661 -4.34 ? P 30 3987.17799 3987.17856 -0.56 P 29 3988.20548 3988.20345 2.03 P 28 3989.22009 3989.22124 -1.16 P 27 3990.23235 3990.23192 0.42 P 26 3991.23707 3991.23545 1.62 P 25 3992.23128 3992.23179 -0.51 P 24 3993.21607 3993.22092 -4.85 ? P 23 3994.20118 3994.20282 -1.64 P 22 3995.17750 3995.17745 0.05 P 21 3996.14527 3996.14479 0.48 P 20 3997.10158 3997.10482 -3.24 ? P 19 3998.05569 3998.05750 -1.82 P 18 3998.99473 3999.00283 -8.10 ? P 17 3999.93464 3999.94077 -6.13 ? P 16 4000.87039 4000.87131 -0.92 P 15 4001.79398 4001.79443 -0.45 P 14 4002.70862 4002.71011 -1.49 P 13 4003.62044 4003.61832 2.12 P 12 4004.51703 4004.51906 -2.03 P 11 4005.41041 4005.41231 -1.90 P 9 4007.17896 4007.17627 2.69 P 8 4008.04675 4008.04696 -0.20 P 7 4008.90890 4008.91010 -1.20 P 6 4009.76649 4009.76568 0.81 P 5 4010.61153 4010.61370 -2.17 R 1 4016.33762 4016.33735 0.27 R 2 4017.12381 4017.12460 -0.80 ? R 3 4017.89916 4017.90425 -5.08 ? R 4 4018.67711 4018.67628 0.84 R 5 4019.44329 4019.44070 2.59 R 6 4020.19393 4020.19751 -3.58 ? R 7 4020.94896 4020.94672 2.25 R 8 4021.68956 4021.68832 1.24 R 9 4022.42302 4022.42233 0.69 R 10 4023.14870 4023.14875 -0.05 R 12 4024.57850 4024.57885 -0.35 R 13 4025.28213 4025.28254 -0.40 R 14 4025.97926 4025.97867 0.59 R 15 4026.66579 4026.66726 -1.47 R 16 4027.34620 4027.34832 -2.12 R 17 4028.02072 4028.02185 -1.13 R 18 4028.68827 4028.68788 0.39 R 19 4029.34435 4029.34641 -2.06 R 20 4029.99737 4029.99746 -0.09 R 21 4030.64161 4030.64105 0.56 R 22 4031.27321 4031.27720 -3.99 ? R 23 4031.90740 4031.90593 1.48 R 24 4032.52990 4032.52725 2.66 R 25 4033.14087 4033.14118 -0.31 R 26 4033.74736 4033.74775 -0.39 R 27 4034.34859 4034.34698 1.61 R 28 4034.93955 4034.93890 0.65 R 29 4035.52187 4035.52352 -1.65 R 30 4036.10239 4036.10087 1.51 R 31 4036.67090 4036.67099 -0.09 R 32 4037.22851 4037.23389 -5.39 ? R 33 4037.78792 4037.78961 -1.69 R 34 4038.33869 4038.33817 0.52 R 35 4038.87362 4038.87961 -5.99 ? R 37 4039.94285 4039.94125 1.60 1221e<--- 0110f band centerd at 4014.74cm-1 line obs calc obs-calc Q 5 4014.60147 4014.60259 -1.12 Q 6 4014.55196 4014.54811 3.85 ? Q 7 4014.48683 4014.48455 2.28 ? Q 8 4014.40263 4014.41194 -9.31 ? Q 9 4014.32510 4014.33027 -5.17 ? Q 10 4014.23753 4014.23956 -2.03 ? Q 11 4014.14345 4014.13982 3.63 ? Q 12 4014.03100 4014.03105 -0.05 Q 13 4013.91439 4013.91326 1.13 Q 15 4013.64838 4013.65071 -2.33 ? Q 16 4013.50533 4013.50596 -0.63 Q 17 4013.35459 4013.35226 2.33 ? Q 18 4013.19020 4013.18961 0.59 Q 19 4013.01788 4013.01804 -0.16 Q 20 4012.83858 4012.83756 1.01 Q 21 4012.64507 4012.64819 -3.13 ? Q 22 4012.45470 4012.44996 4.74 ? Q 23 4012.24236 4012.24287 -0.51 Q 24 4012.02751 4012.02696 0.55 Q 25 4011.80231 4011.80225 0.06 Q 26 4011.56752 4011.56875 -1.23 Q 27 4011.32560 4011.32650 -0.90 Q 28 4011.07709 4011.07552 1.57 Q 29 4010.81429 4010.81584 -1.54 Q 30 4010.54883 4010.54748 1.35 Q 31 4010.27003 4010.27047 -0.44 Q 32 4009.98668 4009.98484 1.83 Q 33 4009.68778 4009.69062 -2.84 ? Q 34 4009.38725 4009.38785 -0.61 Q 35 4009.07588 4009.07655 -0.67 Q 36 4008.76059 4008.75676 3.83 ? Q 37 4008.43345 4008.42851 4.94 ? Q 38 4008.09179 4008.09183 -0.04 Q 39 4007.74911 4007.74677 2.34 ? Q 41 4007.03677 4007.03163 5.14 * Q 42 4006.66459 4006.66163 2.96 ? Q 43 4006.28299 4006.28339 -0.40 Q 45 4005.49453 4005.50238 -7.85 ? Q 46 4005.09959 4005.09968 -0.09 Q 47 4004.68801 4004.68892 -0.90 Q 48 4004.27134 4004.27013 1.21 Q 49 4003.84839 4003.84337 5.02 * 1221f<--- 0110e band centerd at 4014.74cm-1 line obs calc obs-calc Q 2 4014.71672 4014.71687 -0.16 ? Q 3 4014.69729 4014.69405 3.24 ? Q 4 4014.66362 4014.66361 0.01 Q 5 4014.62635 4014.62556 0.78 Q 6 4014.57817 4014.57991 -1.74 Q 7 4014.52897 4014.52666 2.31 ? Q 8 4014.46800 4014.46579 2.20 ? Q 9 4014.40263 4014.39733 5.30 ? Q 10 4014.32510 4014.32126 3.84 ? Q 11 4014.23753 4014.23760 -0.07 Q 12 4014.14345 4014.14634 -2.89 ? Q 13 4014.04818 4014.04748 0.71 Q 14 4013.94045 4013.94103 -0.59 Q 15 4013.82768 4013.82699 0.69 Q 16 4013.70763 4013.70536 2.26 ? Q 17 4013.57627 4013.57615 0.12 Q 18 4013.43950 4013.43936 0.13 Q 19 4013.29433 4013.29499 -0.67 Q 20 4013.14406 4013.14305 1.01 Q 21 4012.98343 4012.98354 -0.11 Q 22 4012.81707 4012.81646 0.61 Q 23 4012.64507 4012.64182 3.25 ? Q 24 4012.45470 4012.45962 -4.92 ? Q 25 4012.26983 4012.26987 -0.04 Q 26 4012.07138 4012.07257 -1.19 Q 27 4011.86791 4011.86773 0.18 Q 28 4011.65651 4011.65535 1.16 Q 29 4011.43562 4011.43543 0.18 Q 30 4011.20484 4011.20799 -3.15 * Q 31 4010.97257 4010.97303 -0.46 Q 32 4010.72978 4010.73055 -0.77 Q 33 4010.48511 4010.48056 4.56 ? Q 34 4010.22295 4010.22307 -0.12 Q 35 4009.95686 4009.95808 -1.22 Q 36 4009.68778 4009.68559 2.19 ? Q 37 4009.40702 4009.40563 1.39 Q 38 4009.11480 4009.11819 -3.39 ? Q 39 4008.81968 4008.82327 -3.60 ? Q 40 4008.51561 4008.52090 -5.29 ? Q 41 4008.21106 4008.21107 -0.01 Q 42 4007.88863 4007.89379 -5.16 ? Q 43 4007.56369 4007.56908 -5.39 ? Q 45 4006.89356 4006.89736 -3.80 ? 1221f<--- 0110f band centerd at 4014.74cm-1 line obs calc obs-calc P 41 3974.07027 3974.07232 -2.05 P 40 3975.24261 3975.24264 -0.03 P 39 3976.40247 3976.40414 -1.68 P 38 3977.55840 3977.55683 1.57 P 37 3978.70186 3978.70070 1.16 P 36 3979.83583 3979.83573 0.10 P 35 3980.96218 3980.96191 0.27 P 34 3982.07056 3982.07924 -8.67 ? P 33 3983.18829 3983.18770 0.59 P 32 3984.28678 3984.28728 -0.50 P 31 3985.37861 3985.37798 0.63 P 30 3986.45764 3986.45979 -2.15 P 29 3987.53095 3987.53269 -1.74 P 28 3988.59625 3988.59668 -0.43 P 27 3989.64963 3989.65175 -2.12 P 24 3992.76181 3992.76336 -1.55 P 23 3993.78200 3993.78267 -0.67 P 22 3994.79292 3994.79301 -0.09 P 21 3995.79631 3995.79439 1.92 P 20 3996.78660 3996.78679 -0.19 P 19 3997.76865 3997.77021 -1.57 P 18 3998.74238 3998.74464 -2.26 P 17 3999.71273 3999.71007 2.66 P 16 4000.66794 4000.66649 1.45 P 15 4001.61287 4001.61391 -1.03 P 13 4003.48273 4003.48167 1.05 P 12 4004.40255 4004.40202 0.53 P 11 4005.30456 4005.31332 -8.77 ? P 10 4006.21582 4006.21559 0.24 P 9 4007.10692 4007.10880 -1.88 P 8 4007.98963 4007.99297 -3.34 ? P 7 4008.86637 4008.86807 -1.70 P 6 4009.73479 4009.73411 0.68 P 5 4010.59003 4010.59109 -1.06 P 4 4011.43562 4011.43899 -3.37 ? R 1 4016.33762 4016.33560 2.02 * R 2 4017.12381 4017.11986 3.94 ? R 3 4017.89916 4017.89502 4.14 ? R 4 4018.65969 4018.66107 -1.38 R 5 4019.42132 4019.41801 3.31 ? R 6 4020.16639 4020.16583 0.56 R 7 4020.90636 4020.90453 1.82 R 8 4021.63369 4021.63412 -0.43 R 9 4022.35263 4022.35457 -1.95 R 10 4023.06552 4023.06591 -0.38 R 11 4023.77042 4023.76811 2.31 R 12 4024.46244 4024.46119 1.26 R 13 4025.14709 4025.14513 1.96 R 14 4025.81942 4025.81994 -0.52 R 15 4026.48429 4026.48561 -1.32 R 16 4027.14383 4027.14215 1.68 R 17 4027.78791 4027.78955 -1.64 R 18 4028.42955 4028.42781 1.74 R 19 4029.05605 4029.05693 -0.88 R 20 4029.67714 4029.67691 0.23 R 21 4030.28865 4030.28775 0.90 R 22 4030.89193 4030.88945 2.48 R 23 4031.48304 4031.48201 1.03 R 24 4032.06607 4032.06543 0.64 R 25 4032.63858 4032.63970 -1.12 * R 26 4033.20317 4033.20484 -1.66 R 27 4033.76093 4033.76083 0.11 R 28 4034.30850 4034.30768 0.81 R 29 4034.84829 4034.84540 2.89 ? R 30 4035.36987 4035.37398 -4.10 ? R 32 4036.40316 4036.40372 -0.56 R 33 4036.91016 4036.90489 5.26 ? R 34 4037.39839 4037.39693 1.46 R 36 4038.35855 4038.35362 4.93 ? R 37 4038.81461 4038.81827 -3.66 ? R 39 4039.72180 4039.72021 1.59 1111e<--- 0000e band centerd at 4022.29cm-1 line obs calc obs-calc P 58 3960.05026 3959.98324 67.02 # P 57 3961.36628 3961.31786 48.42 # P 56 3962.65216 3962.64355 8.61 # P 55 3963.96535 3963.96030 5.05 ? P 54 3965.26928 3965.26809 1.19 P 53 3966.56779 3966.56691 0.89 P 52 3967.85501 3967.85674 -1.73 P 51 3969.13901 3969.13757 1.44 P 50 3970.40708 3970.40938 -2.30 ? P 49 3971.67169 3971.67216 -0.47 P 48 3972.92634 3972.92591 0.44 P 47 3974.17134 3974.17059 0.75 P 46 3975.40692 3975.40622 0.71 P 45 3976.63309 3976.63276 0.33 P 44 3977.84898 3977.85021 -1.24 P 43 3979.05686 3979.05856 -1.71 P 42 3980.25839 3980.25780 0.58 P 41 3981.44610 3981.44792 -1.82 P 40 3982.62935 3982.62890 0.44 P 39 3983.80145 3983.80075 0.70 P 38 3984.96201 3984.96343 -1.42 P 37 3986.11591 3986.11696 -1.05 P 36 3987.26078 3987.26132 -0.54 P 35 3988.39569 3988.39649 -0.81 P 34 3989.52141 3989.52248 -1.07 P 33 3990.63858 3990.63927 -0.69 P 32 3991.74759 3991.74686 0.74 P 31 3992.84491 3992.84523 -0.32 P 30 3993.93439 3993.93438 0.00 P 29 3995.01342 3995.01431 -0.89 P 28 3996.08587 3996.08500 0.87 P 27 3997.14568 3997.14644 -0.77 P 26 3998.19842 3998.19864 -0.22 P 25 3999.24215 3999.24158 0.57 P 24 4000.27622 4000.27526 0.96 P 23 4001.30056 4001.29967 0.90 P 22 4002.31549 4002.31480 0.69 P 21 4003.32061 4003.32065 -0.04 P 20 4004.31631 4004.31721 -0.91 P 19 4005.30456 4005.30448 0.07 P 18 4006.28299 4006.28245 0.54 P 17 4007.25060 4007.25112 -0.52 P 16 4008.21107 4008.21047 0.60 P 15 4009.16008 4009.16051 -0.43 P 14 4010.10101 4010.10122 -0.21 P 13 4011.03307 4011.03261 0.46 P 12 4011.95509 4011.95467 0.42 P 11 4012.86714 4012.86739 -0.25 P 10 4013.76986 4013.77077 -0.92 P 9 4014.66363 4014.66481 -1.18 P 8 4015.54908 4015.54949 -0.41 P 7 4016.42543 4016.42481 0.61 P 6 4017.29134 4017.29078 0.56 P 5 4018.14650 4018.14738 -0.88 P 4 4018.99413 4018.99462 -0.49 P 3 4019.83383 4019.83248 1.36 R 0 4023.08907 4023.09010 -1.03 R 1 4023.88012 4023.88103 -0.91 R 2 4024.66325 4024.66257 0.68 R 3 4025.43562 4025.43470 0.92 R 4 4026.19803 4026.19743 0.60 R 5 4026.95118 4026.95075 0.43 R 6 4027.69570 4027.69467 1.04 R 7 4028.42955 4028.42916 0.39 R 8 4029.15414 4029.15424 -0.10 R 9 4029.86908 4029.86990 -0.82 R 10 4030.57609 4030.57613 -0.04 R 11 4031.27321 4031.27293 0.28 R 12 4031.95959 4031.96031 -0.72 R 13 4032.63858 4032.63825 0.33 R 14 4033.30652 4033.30676 -0.24 R 15 4033.96551 4033.96582 -0.32 R 16 4034.61625 4034.61545 0.80 R 17 4035.25547 4035.25564 -0.17 R 18 4035.88581 4035.88638 -0.56 R 19 4036.50729 4036.50767 -0.38 R 20 4037.11928 4037.11951 -0.24 R 21 4037.72200 4037.72190 0.10 R 22 4038.31445 4038.31484 -0.40 R 23 4038.89803 4038.89833 -0.30 R 24 4039.47132 4039.47236 -1.03 R 25 4040.03741 4040.03693 0.47 R 26 4040.59297 4040.59205 0.92 R 27 4041.13739 4041.13770 -0.31 R 28 4041.67405 4041.67390 0.14 R 29 4042.20120 4042.20064 0.57 R 30 4042.71761 4042.71792 -0.31 R 31 4043.22586 4043.22574 0.12 R 32 4043.72563 4043.72410 1.54 R 33 4044.21183 4044.21300 -1.16 R 34 4044.69246 4044.69244 0.02 R 35 4045.16351 4045.16242 1.09 R 36 4045.62436 4045.62295 1.42 R 37 4046.07509 4046.07402 1.08 R 38 4046.51672 4046.51564 1.08 R 39 4046.94838 4046.94780 0.58 R 40 4047.37196 4047.37052 1.44 R 41 4047.78487 4047.78379 1.08 R 42 4048.18773 4048.18762 0.11 R 43 4048.58031 4048.58200 -1.69 R 44 4048.96654 4048.96695 -0.41 R 45 4049.34233 4049.34247 -0.13 R 46 4049.70628 4049.70855 -2.28 ? R 47 4050.06527 4050.06522 0.06 R 48 4050.40976 4050.41246 -2.71 ? R 49 4050.74945 4050.75029 -0.84 R 50 4051.07942 4051.07871 0.70 R 51 4051.39628 4051.39773 -1.46 R 52 4051.70709 4051.70736 -0.26 R 53 4052.00284 4052.00759 -4.75 ? R 54 4052.30668 4052.29845 8.23 # R 55 4052.62637 4052.57994 46.43 # R 56 4052.91945 4052.85206 67.39 # 1111f<--- 0000e band centerd at 4022.29cm-1 line obs calc obs-calc Q 1 4022.28192 4022.28191 0.01 Q 2 4022.26544 4022.26651 -1.06 Q 3 4022.24190 4022.24341 -1.50 Q 4 4022.21467 4022.21260 2.07 ? Q 5 4022.17434 4022.17410 0.24 Q 6 4022.12789 4022.12790 -0.02 Q 7 4022.07414 4022.07401 0.13 Q 8 4022.01214 4022.01241 -0.27 Q 9 4021.94364 4021.94313 0.51 Q 10 4021.86619 4021.86615 0.04 Q 11 4021.78144 4021.78148 -0.03 Q 12 4021.68956 4021.68912 0.44 Q 13 4021.58911 4021.58908 0.04 Q 14 4021.48130 4021.48135 -0.05 Q 15 4021.36595 4021.36594 0.01 Q 16 4021.24275 4021.24285 -0.11 Q 17 4021.11225 4021.11209 0.16 Q 18 4020.97383 4020.97366 0.17 Q 19 4020.82780 4020.82756 0.24 Q 20 4020.67424 4020.67380 0.44 Q 21 4020.51275 4020.51237 0.38 Q 22 4020.34372 4020.34329 0.44 Q 23 4020.16638 4020.16655 -0.17 Q 24 4019.98245 4019.98217 0.28 Q 25 4019.79083 4019.79015 0.68 Q 26 4019.59089 4019.59048 0.40 Q 27 4019.38278 4019.38318 -0.40 Q 28 4019.16872 4019.16826 0.46 Q 29 4018.94618 4018.94571 0.47 Q 30 4018.71666 4018.71555 1.11 Q 31 4018.47764 4018.47777 -0.13 Q 32 4018.23281 4018.23239 0.43 Q 33 4017.97865 4017.97941 -0.76 Q 34 4017.71829 4017.71883 -0.55 Q 35 4017.45157 4017.45067 0.90 Q 36 4017.17316 4017.17493 -1.77 Q 37 4016.89020 4016.89162 -1.42 Q 38 4016.60002 4016.60074 -0.73 Q 39 4016.30105 4016.30231 -1.26 Q 40 4015.99611 4015.99632 -0.20 Q 41 4015.68349 4015.68279 0.70 Q 42 4015.36271 4015.36172 0.98 Q 43 4015.03259 4015.03313 -0.55 Q 44 4014.69729 4014.69702 0.26 Q 45 4014.35445 4014.35340 1.05 Q 46 4014.00573 4014.00228 3.45 ? Q 47 4013.64838 4013.64367 4.71 ? 2001e<--- 0110e band centerd at 4094.61cm-1 line obs calc obs-calc P 42 4049.29627 4049.29545 0.82 P 41 4050.63755 4050.63909 -1.54 P 40 4051.97138 4051.97007 1.31 P 39 4053.28951 4053.28837 1.14 P 38 4054.59799 4054.59396 4.03 ? P 37 4055.88403 4055.88683 -2.80 ? P 36 4057.16560 4057.16694 -1.34 P 35 4058.43406 4058.43427 -0.22 P 34 4059.68730 4059.68882 -1.52 P 33 4060.93245 4060.93054 1.91 P 32 4062.15933 4062.15942 -0.10 P 31 4063.37482 4063.37545 -0.63 P 30 4064.57956 4064.57859 0.97 P 29 4065.76689 4065.76884 -1.95 P 28 4066.94715 4066.94617 0.98 P 27 4068.10936 4068.11056 -1.20 P 26 4069.26035 4069.26200 -1.65 P 25 4070.40013 4070.40047 -0.35 P 24 4071.52640 4071.52595 0.45 P 23 4072.63620 4072.63843 -2.24 ? P 22 4073.73971 4073.73789 1.82 P 21 4074.82487 4074.82431 0.56 P 20 4075.89881 4075.89769 1.12 P 19 4076.96011 4076.95800 2.11 P 18 4078.00626 4078.00523 1.03 P 17 4079.04034 4079.03937 0.96 P 16 4080.05825 4080.06041 -2.17 P 15 4081.06854 4081.06833 0.21 P 14 4082.06377 4082.06313 0.64 P 13 4083.04347 4083.04479 -1.32 P 12 4084.01445 4084.01329 1.16 P 11 4084.96911 4084.96864 0.47 P 10 4085.91192 4085.91082 1.10 P 9 4086.83669 4086.83982 -3.14 ? P 8 4087.75360 4087.75564 -2.03 P 7 4088.64918 4088.65826 -9.08 * P 6 4089.54930 4089.54767 1.63 P 5 4090.42251 4090.42388 -1.37 P 4 4091.29415 4091.28687 7.28 * P 3 4092.13927 4092.13665 2.63 ? R 3 4097.71438 4097.71443 -0.05 R 4 4098.45780 4098.45827 -0.47 R 5 4099.18898 4099.18885 0.13 R 6 4099.90604 4099.90619 -0.15 R 7 4100.60701 4100.61027 -3.26 ? R 8 4101.29934 4101.30109 -1.75 R 9 4101.98015 4101.97866 1.48 R 10 4102.64282 4102.64298 -0.16 R 11 4103.29420 4103.29405 0.15 R 12 4103.93153 4103.93187 -0.34 R 13 4104.55552 4104.55644 -0.92 R 14 4105.16727 4105.16777 -0.50 R 15 4105.76544 4105.76586 -0.42 R 16 4106.35043 4106.35072 -0.29 R 17 4106.92381 4106.92235 1.46 R 18 4107.47804 4107.48075 -2.71 * R 19 4108.02623 4108.02593 0.30 R 20 4108.55629 4108.55790 -1.61 R 21 4109.07600 4109.07667 -0.67 R 22 4109.58095 4109.58223 -1.29 R 23 4110.07664 4110.07461 2.03 R 24 4110.55060 4110.55380 -3.20 ? R 25 4111.02275 4111.01982 2.93 ? R 26 4111.47324 4111.47267 0.57 R 27 4111.90851 4111.91238 -3.86 ? R 28 4112.33986 4112.33893 0.93 R 29 4112.75089 4112.75236 -1.47 R 30 4113.15328 4113.15266 0.62 R 31 4113.54131 4113.53985 1.46 R 32 4113.91279 4113.91395 -1.16 R 33 4114.27406 4114.27496 -0.90 R 36 4115.27737 4115.27962 -2.25 ? 2001e<--- 0110f band centerd at 4094.61cm-1 line obs calc obs-calc Q 1 4094.58909 4094.59248 -3.39 ? Q 2 4094.56280 4094.56300 -0.20 Q 3 4094.51956 4094.51879 0.77 Q 4 4094.46024 4094.45985 0.39 Q 5 4094.38475 4094.38617 -1.42 Q 6 4094.29797 4094.29777 0.19 Q 7 4094.19289 4094.19464 -1.75 Q 8 4094.07754 4094.07680 0.75 Q 9 4093.94320 4093.94423 -1.03 Q 10 4093.79796 4093.79696 1.00 Q 11 4093.63592 4093.63498 0.94 Q 12 4093.45654 4093.45830 -1.77 ? Q 13 4093.26609 4093.26694 -0.85 Q 14 4093.06215 4093.06088 1.26 Q 15 4092.84188 4092.84016 1.73 Q 16 4092.60349 4092.60477 -1.27 Q 17 4092.35341 4092.35472 -1.31 Q 18 4092.09061 4092.09002 0.59 Q 19 4091.81001 4091.81069 -0.69 Q 20 4091.51771 4091.51674 0.97 Q 21 4091.20736 4091.20817 -0.81 Q 22 4090.88462 4090.88501 -0.39 Q 23 4090.54743 4090.54725 0.18 Q 24 4090.19440 4090.19492 -0.53 Q 25 4089.83030 4089.82804 2.26 ? Q 26 4089.44839 4089.44661 1.78 Q 27 4089.05094 4089.05065 0.29 Q 28 4088.64917 4088.64018 8.99 * Q 29 4088.21437 4088.21521 -0.84 Q 30 4087.77706 4087.77576 1.30 Q 31 4087.32186 4087.32186 0.00 Q 32 4086.85497 4086.85351 1.46 Q 33 4086.37442 4086.37074 3.68 ? Q 34 4085.87237 4085.87356 -1.19 Q 35 4085.36067 4085.36200 -1.33 Q 36 4084.83837 4084.83607 2.30 ? Q 37 4084.29654 4084.29581 0.73 Q 38 4083.74435 4083.74122 3.13 ? Q 39 4083.17035 4083.17234 -2.00 ? Q 40 4082.58904 4082.58919 -0.15 Q 41 4081.99157 4081.99178 -0.21 Q 43 4080.75254 4080.75432 -1.78 Q 44 4080.10870 4080.11431 -5.62 ? Q 45 4079.46054 4079.46016 0.38 Q 46 4078.78876 4078.79188 -3.12 ? Q 47 4078.11055 4078.10951 1.04 0710e<--- 0000e band centerd at 4162.69cm-1 line obs calc obs-calc P 31 4136.65088 4136.65155 -0.67 P 30 4137.52354 4137.52476 -1.22 P 29 4138.39852 4138.39549 3.03 ? P 28 4139.26394 4139.26378 0.16 P 26 4140.99509 4140.99318 1.91 P 25 4141.85450 4141.85435 0.15 P 24 4142.71296 4142.71321 -0.25 P 23 4143.57060 4143.56979 0.81 P 22 4144.42349 4144.42412 -0.63 P 20 4146.12585 4146.12613 -0.28 P 19 4146.97388 4146.97387 0.01 P 18 4147.82005 4147.81947 0.58 P 17 4148.66425 4148.66294 1.31 P 16 4149.50815 4149.50432 3.83 ? P 15 4150.34348 4150.34362 -0.14 P 14 4151.18022 4151.18087 -0.65 P 13 4152.01655 4152.01608 0.47 P 12 4152.84894 4152.84927 -0.33 P 11 4153.68007 4153.68045 -0.38 P 10 4154.50896 4154.50964 -0.68 P 9 4155.33281 4155.33686 -4.05 * P 8 4156.16323 4156.16211 1.12 P 7 4156.98465 4156.98540 -0.75 P 6 4157.80528 4157.80674 -1.46 P 5 4158.63118 4158.62614 5.04 ? P 4 4159.44256 4159.44360 -1.04 P 3 4160.25684 4160.25912 -2.28 ? R 0 4163.50615 4163.50185 4.30 ? R 1 4164.30698 4164.30768 -0.70 R 3 4165.91446 4165.91346 1.00 R 4 4166.71434 4166.71339 0.95 R 5 4167.51199 4167.51134 0.65 R 6 4168.30692 4168.30728 -0.36 R 7 4169.10198 4169.10121 0.77 R 9 4170.68383 4170.68295 0.88 R 10 4171.47108 4171.47072 0.36 R 11 4172.25614 4172.25640 -0.26 R 12 4173.03984 4173.03995 -0.11 R 13 4173.82122 4173.82136 -0.14 R 14 4174.60531 4174.60061 4.70 * R 15 4175.37759 4175.37765 -0.06 R 17 4176.92525 4176.92502 0.23 R 18 4177.69522 4177.69529 -0.07 R 19 4178.46219 4178.46324 -1.05 R 20 4179.22877 4179.22883 -0.06 R 21 4179.99234 4179.99203 0.31 R 22 4180.75262 4180.75280 -0.18 R 23 4181.51120 4181.51110 0.10 R 24 4182.26649 4182.26690 -0.41 R 25 4183.01989 4183.02016 -0.27 R 26 4183.77018 4183.77083 -0.65 R 27 4184.51888 4184.51889 -0.01 R 28 4185.26439 4185.26427 0.12 R 29 4186.00647 4186.00696 -0.49 R 30 4186.74735 4186.74689 0.46 R 32 4188.21866 4188.21835 0.31 R 33 4188.95040 4188.94979 0.61 R 34 4189.67848 4189.67831 0.18 R 35 4190.40466 4190.40386 0.80 R 36 4191.12455 4191.12641 -1.86 R 37 4191.84546 4191.84592 -0.46 R 38 4192.56374 4192.56234 1.41 R 39 4193.27590 4193.27562 0.28 R 40 4193.98636 4193.98573 0.63 R 41 4194.68845 4194.69263 -4.18 ? R 42 4195.39496 4195.39628 -1.32 R 43 4196.09681 4196.09663 0.18 R 44 4196.79386 4196.79365 0.21 0710f 0000e band centerd at 4162.69cm-1 line obs calc obs-calc Q 1 4162.70606 4162.69727 8.79 ? Q 2 4162.70606 4162.70195 4.11 ? Q 3 4162.70606 4162.70898 -2.92 ? Q 4 4162.71917 4162.71833 0.84 Q 5 4162.73005 4162.73001 0.04 Q 6 4162.74470 4162.74400 0.70 Q 7 4162.76090 4162.76029 0.61 Q 8 4162.77784 4162.77887 -1.03 Q 9 4162.79957 4162.79973 -0.16 Q 10 4162.82280 4162.82284 -0.04 Q 11 4162.84841 4162.84819 0.22 Q 12 4162.87514 4162.87575 -0.62 Q 13 4162.90517 4162.90551 -0.34 Q 14 4162.93734 4162.93743 -0.09 Q 15 4162.97138 4162.97149 -0.11 Q 16 4163.00770 4163.00766 0.04 Q 17 4163.04619 4163.04592 0.28 Q 19 4163.12771 4163.12853 -0.81 Q 20 4163.17230 4163.17281 -0.51 Q 21 4163.21921 4163.21903 0.18 Q 22 4163.26739 4163.26715 0.24 Q 23 4163.31718 4163.31712 0.06 Q 24 4163.36905 4163.36890 0.16 Q 25 4163.42208 4163.42243 -0.35 Q 26 4163.47813 4163.47769 0.44 Q 27 4163.53406 4163.53460 -0.54 Q 28 4163.59401 4163.59313 0.89 Q 29 4163.65241 4163.65321 -0.80 Q 30 4163.71488 4163.71479 0.09 Q 31 4163.77810 4163.77781 0.29 Q 32 4163.84234 4163.84222 0.12 Q 33 4163.90829 4163.90794 0.34 Q 34 4163.97449 4163.97492 -0.43 Q 35 4164.04362 4164.04309 0.53 Q 36 4164.11237 4164.11239 -0.01 Q 37 4164.18293 4164.18273 0.20 Q 38 4164.25470 4164.25405 0.64 Q 39 4164.32484 4164.32629 -1.45 Q 40 4164.40035 4164.39935 1.01 Q 41 4164.47188 4164.47316 -1.29 Q 42 4164.54857 4164.54765 0.92 Q 43 4164.62292 4164.62274 0.19 Q 44 4164.69888 4164.69833 0.55 Q 45 4164.77331 4164.77435 -1.03 Q 46 4164.84992 4164.85070 -0.78 Q 47 4164.92814 4164.92730 0.84 0202e<--- 1000e band centerd at 4208.03cm-1 line obs calc obs-calc P 30 4180.20478 4180.20521 -0.43 P 28 4182.29747 4182.29752 -0.05 P 27 4183.33440 4183.33059 3.81 ? P 26 4184.35476 4184.35497 -0.21 P 25 4185.36927 4185.37071 -1.43 P 24 4186.37664 4186.37783 -1.20 P 22 4188.36546 4188.36638 -0.91 P 21 4189.34787 4189.34785 0.02 P 20 4190.31973 4190.32083 -1.10 P 19 4191.28651 4191.28534 1.17 P 18 4192.23916 4192.24141 -2.25 P 17 4193.18824 4193.18906 -0.83 P 15 4195.06096 4195.05918 1.78 P 13 4196.90007 4196.89585 4.22 ? P 12 4197.80027 4197.80168 -1.41 P 11 4198.69972 4198.69920 0.53 P 10 4199.58467 4199.58841 -3.74 ? P 9 4200.46859 4200.46933 -0.74 P 8 4201.34242 4201.34196 0.46 P 7 4202.20722 4202.20632 0.90 P 6 4203.06289 4203.06241 0.47 R 5 4212.69346 4212.69082 2.64 ? R 7 4214.17852 4214.17950 -0.98 R 8 4214.91544 4214.91132 4.12 ? R 9 4215.63424 4215.63478 -0.54 R 10 4216.34884 4216.34985 -1.01 R 11 4217.05578 4217.05652 -0.75 R 12 4217.75631 4217.75477 1.54 ? R 14 4219.12785 4219.12588 1.96 R 15 4219.79857 4219.79871 -0.14 R 16 4220.46487 4220.46301 1.87 R 17 4221.11809 4221.11875 -0.66 R 18 4221.76758 4221.76591 1.67 R 19 4222.40540 4222.40445 0.95 R 20 4223.03521 4223.03434 0.87 R 21 4223.65565 4223.65555 0.11 R 22 4224.26936 4224.26803 1.33 R 23 4224.87229 4224.87176 0.53 R 24 4225.46708 4225.46669 0.39 R 26 4226.62877 4226.62998 -1.21 R 27 4227.19846 4227.19826 0.20 R 30 4228.84854 4228.84908 -0.54 R 31 4229.38235 4229.38118 1.17 3110e<--- 0000e band centerd at 4296.72cm-1 line obs calc obs-calc P 34 4266.00693 4266.00879 -1.86 * P 30 4269.96382 4269.96465 -0.82 P 28 4271.90524 4271.90780 -2.56 ? P 27 4272.86995 4272.87072 -0.78 P 26 4273.82811 4273.82789 0.22 P 25 4274.78005 4274.77931 0.74 P 24 4275.72475 4275.72500 -0.25 P 23 4276.66535 4276.66495 0.40 P 22 4277.59917 4277.59919 -0.03 P 21 4278.52706 4278.52773 -0.67 P 20 4279.45080 4279.45056 0.25 P 19 4280.36739 4280.36769 -0.30 P 18 4281.27842 4281.27914 -0.72 P 17 4282.18536 4282.18491 0.44 P 16 4283.08424 4283.08501 -0.77 P 15 4283.97851 4283.97944 -0.93 P 14 4284.86808 4284.86821 -0.14 P 11 4287.50014 4287.50059 -0.45 P 10 4288.37270 4288.36675 5.95 ? P 9 4289.22738 4289.22727 0.11 P 8 4290.08224 4290.08214 0.10 P 7 4290.93174 4290.93137 0.37 P 6 4291.77540 4291.77496 0.44 P 5 4292.61303 4292.61291 0.12 P 4 4293.44694 4293.44521 1.73 P 2 4295.08863 4295.09289 -4.25 ? P 1 4295.90310 4295.90826 -5.15 ? R 0 4297.52215 4297.52203 0.12 R 1 4298.31713 4298.32043 -3.30 ? R 2 4299.11205 4299.11316 -1.11 R 3 4299.89959 4299.90023 -0.63 R 4 4300.67974 4300.68161 -1.87 R 6 4302.22355 4302.22732 -3.77 ? R 7 4302.99211 4302.99162 0.49 R 8 4303.75027 4303.75022 0.05 R 9 4304.50551 4304.50309 2.41 R 10 4305.24686 4305.25024 -3.38 ? R 11 4305.99169 4305.99164 0.05 R 12 4306.72866 4306.72730 1.36 R 13 4307.45669 4307.45719 -0.50 R 14 4308.18095 4308.18130 -0.35 R 15 4308.89277 4308.89962 -6.85 ? R 16 4309.61153 4309.61214 -0.62 R 17 4310.31822 4310.31885 -0.62 R 18 4311.02054 4311.01972 0.82 R 19 4311.71396 4311.71474 -0.78 R 20 4312.40390 4312.40391 -0.01 R 21 4313.08672 4313.08719 -0.47 R 23 4314.43599 4314.43606 -0.06 R 24 4315.10696 4315.10161 5.35 ? R 25 4315.76243 4315.76121 1.22 R 26 4316.41644 4316.41485 1.59 R 27 4317.06193 4317.06251 -0.58 R 28 4317.70422 4317.70417 0.06 R 29 4318.33987 4318.33980 0.07 R 30 4318.96973 4318.96940 0.33 R 31 4319.59291 4319.59294 -0.03 R 32 4320.21053 4320.21040 0.12 R 33 4320.82221 4320.82177 0.44 R 34 4321.42740 4321.42702 0.38 R 36 4322.61946 4322.61909 0.37 R 38 4323.78681 4323.78646 0.35 R 39 4324.35843 4324.36082 -2.40 R 40 4324.92807 4324.92896 -0.89 R 41 4325.49131 4325.49083 0.48 R 42 4326.04744 4326.04644 1.01 R 44 4327.13936 4327.13874 0.62 R 45 4327.67487 4327.67540 -0.53 R 46 4328.20784 4328.20571 2.13 ? R 47 4328.72583 4328.72965 -3.82 ? R 48 4329.24726 4329.24720 0.06 3110f<--- 0000e band centerd at 4296.72cm-1 line obs calc obs-calc Q 2 4296.70914 4296.71088 -1.74 ? Q 5 4296.68249 4296.68237 0.12 Q 6 4296.66836 4296.66811 0.26 Q 7 4296.65123 4296.65146 -0.23 Q 8 4296.63230 4296.63242 -0.12 Q 9 4296.61045 4296.61098 -0.52 Q 10 4296.58663 4296.58713 -0.50 Q 11 4296.56045 4296.56088 -0.43 Q 12 4296.53296 4296.53221 0.75 Q 14 4296.46737 4296.46759 -0.22 Q 15 4296.43248 4296.43162 0.87 Q 16 4296.39143 4296.39319 -1.76 Q 17 4296.35405 4296.35231 1.74 Q 18 4296.30885 4296.30895 -0.10 ? Q 19 4296.26341 4296.26310 0.31 Q 20 4296.21435 4296.21476 -0.40 Q 21 4296.16398 4296.16390 0.08 Q 22 4296.11341 4296.11052 2.89 ? Q 23 4296.05447 4296.05460 -0.13 Q 24 4296.00296 4295.99612 6.84 ? Q 25 4295.93601 4295.93507 0.94 Q 27 4295.80343 4295.80520 -1.77 Q 28 4295.73784 4295.73634 1.50 Q 29 4295.66359 4295.66483 -1.24 ? Q 30 4295.59123 4295.59067 0.56 Q 31 4295.51453 4295.51383 0.70 Q 32 4295.43383 4295.43429 -0.46 Q 34 4295.26561 4295.26702 -1.41 Q 35 4295.17940 4295.17925 0.15 Q 40 4294.69719 4294.69809 -0.90 Q 41 4294.59333 4294.59323 0.10 Q 42 4294.48542 4294.48542 0.00 Q 43 4294.37544 4294.37465 0.79 0222e<--- 0220e band centerd at 4317.01cm-1 line obs calc obs-calc P 57 4249.82685 4249.82745 -0.60 P 56 4251.36873 4251.37073 -2.00 P 55 4252.90171 4252.90102 0.69 P 54 4254.41925 4254.41833 0.92 P 53 4255.92319 4255.92266 0.53 P 52 4257.41488 4257.41401 0.87 P 51 4258.89424 4258.89239 1.85 P 50 4260.35928 4260.35779 1.49 P 48 4263.25170 4263.24967 2.03 ? P 47 4264.67818 4264.67614 2.04 P 46 4266.09210 4266.08963 2.47 P 45 4267.49287 4267.49015 2.72 P 44 4268.88117 4268.87768 3.49 ? P 43 4270.25639 4270.25223 4.16 ? P 42 4271.61997 4271.61378 6.19 ? P 41 4272.96782 4272.96235 5.47 ? P 40 4274.30372 4274.29793 5.79 ? P 39 4275.62700 4275.62050 6.50 ? P 38 4276.93606 4276.93008 5.98 ? P 37 4278.23256 4278.22665 5.91 ? P 36 4279.51318 4279.51021 2.97 ? P 35 4280.78646 4280.78076 5.70 ? P 34 4282.04359 4282.03828 5.31 ? P 33 4283.28801 4283.28279 5.22 ? P 32 4284.51924 4284.51426 4.98 ? P 31 4285.73744 4285.73270 4.74 ? P 30 4286.94245 4286.93811 4.34 ? P 29 4288.13465 4288.13047 4.18 ? P 28 4289.31372 4289.30978 3.94 ? P 27 4290.47965 4290.47603 3.62 ? P 26 4291.63255 4291.62923 3.32 ? P 25 4292.77235 4292.76936 2.99 P 24 4293.89925 4293.89642 2.83 P 23 4295.01288 4295.01040 2.48 P 22 4296.11341 4296.11131 2.10 P 21 4297.20109 4297.19913 1.97 P 20 4298.27710 4298.27385 3.25 ? P 19 4299.33696 4299.33548 1.48 P 18 4300.38476 4300.38400 0.76 P 17 4301.42061 4301.41942 1.19 P 16 4302.44266 4302.44173 0.93 P 15 4303.44861 4303.45092 -2.31 ? P 14 4304.44886 4304.44698 1.88 P 13 4305.43033 4305.42992 0.41 P 12 4306.40003 4306.39973 0.30 P 11 4307.35626 4307.35640 -0.14 P 10 4308.29879 4308.29992 -1.14 P 9 4309.23091 4309.23031 0.60 P 7 4311.05086 4311.05162 -0.76 P 6 4311.94169 4311.94254 -0.86 P 5 4312.81953 4312.82031 -0.78 P 4 4313.68414 4313.68490 -0.76 P 3 4314.53552 4314.53633 -0.81 R 2 4319.36729 4319.36817 -0.89 R 3 4320.12657 4320.12734 -0.77 R 4 4320.87273 4320.87331 -0.58 R 5 4321.60546 4321.60608 -0.62 R 6 4322.32496 4322.32566 -0.70 R 7 4323.03147 4323.03204 -0.58 R 8 4323.72470 4323.72523 -0.53 R 9 4324.40485 4324.40521 -0.36 R 10 4325.07171 4325.07199 -0.28 R 11 4325.72535 4325.72557 -0.22 R 12 4326.36585 4326.36594 -0.09 R 13 4326.99307 4326.99310 -0.03 R 14 4327.60716 4327.60706 0.10 R 15 4328.20783 4328.20781 0.02 R 16 4328.79555 4328.79535 0.20 R 17 4329.37000 4329.36968 0.32 R 18 4329.93102 4329.93080 0.22 R 19 4330.47901 4330.47871 0.30 R 20 4331.01372 4331.01341 0.31 R 21 4331.53510 4331.53490 0.20 R 22 4332.04349 4332.04317 0.32 R 23 4332.53841 4332.53823 0.18 R 24 4333.02011 4333.02007 0.04 R 25 4333.48857 4333.48871 -0.14 R 26 4333.94220 4333.94412 -1.92 R 27 4334.38581 4334.38633 -0.52 R 28 4334.81449 4334.81531 -0.82 R 29 4335.23008 4335.23108 -1.00 R 30 4335.63225 4335.63363 -1.38 R 32 4336.39700 4336.39909 -2.09 R 33 4336.75958 4336.76198 -2.40 R 34 4337.10803 4337.11166 -3.63 R 36 4337.76661 4337.77135 -4.74 ? R 37 4338.07302 4338.08136 -8.34 ? R 39 4338.67058 4338.66169 8.89 ? R 40 4338.93094 4338.93201 -1.07 R 41 4339.18796 4339.18910 -1.14 R 42 4339.43085 4339.43295 -2.10 R 43 4339.66123 4339.66356 -2.33 R 45 4340.07818 4340.08506 -6.88 ? R 46 4340.27089 4340.27593 -5.04 ? R 47 4340.44801 4340.45355 -5.54 ? R 48 4340.61195 4340.61791 -5.96 ? R 49 4340.76035 4340.76900 -8.66 ? R 50 4340.89825 4340.90683 -8.58 ? R 52 4341.14731 4341.14264 4.68 ? R 54 4341.32246 4341.32528 -2.82 R 55 4341.39779 4341.39664 1.15 0222f<--- 0220e band centerd at 4317.01cm-1 line obs calc obs-calc Q 2 4316.97111 4316.97105 -0.06 Q 3 4316.93146 4316.93150 0.03 Q 4 4316.87911 4316.87877 -0.34 Q 5 4316.81263 4316.81288 0.25 Q 7 4316.64483 4316.64159 -3.24 ? Q 8 4316.53668 4316.53623 -0.46 Q 9 4316.41644 4316.41772 1.29 Q 11 4316.14195 4316.14135 -0.60 Q 12 4315.98376 4315.98351 -0.25 Q 13 4315.81271 4315.81259 -0.12 Q 14 4315.62843 4315.62860 0.17 Q 15 4315.43149 4315.43157 0.08 Q 17 4314.99471 4314.99844 3.73 ? Q 18 4314.76104 4314.76239 1.35 ? Q 20 4314.25491 4314.25143 -3.48 ? Q 21 4313.96814 4313.97657 8.44 ? 0222f 0220f band centerd at 4317.01cm-1 line obs calc obs-calc P 58 4248.29811 4248.29713 0.98 P 57 4249.85082 4249.85219 -1.37 P 56 4251.39190 4251.39437 -2.47 ? P 55 4252.92634 4252.92366 2.68 ? P 54 4254.44058 4254.44006 0.52 P 53 4255.94423 4255.94354 0.69 P 52 4257.43409 4257.43412 -0.03 P 51 4258.91147 4258.91177 -0.30 P 50 4260.37562 4260.37649 -0.87 P 49 4261.82686 4261.82827 -1.41 P 48 4263.26587 4263.26711 -1.24 P 47 4264.69245 4264.69300 -0.55 P 46 4266.10457 4266.10593 -1.36 P 45 4267.50565 4267.50590 -0.26 P 44 4268.89125 4268.89291 -1.66 P 43 4270.26448 4270.26693 -2.45 ? P 42 4271.61997 4271.62798 -8.01 ? P 41 4272.96782 4272.97604 -8.22 ? P 40 4274.30372 4274.31111 -7.39 ? P 39 4275.62700 4275.63318 -6.18 ? P 38 4276.93606 4276.94225 -6.19 ? P 37 4278.23256 4278.23832 -5.76 ? P 36 4279.51318 4279.52137 -8.19 ? P 35 4280.78646 4280.79140 -4.95 ? P 34 4282.04359 4282.04842 -4.83 ? P 33 4283.28801 4283.29241 -4.40 ? P 32 4284.51924 4284.52337 -4.13 ? P 31 4285.73744 4285.74129 -3.85 ? P 30 4286.94245 4286.94618 -3.73 ? P 29 4288.13465 4288.13802 -3.37 ? P 28 4289.31372 4289.31682 -3.10 ? P 27 4290.47965 4290.48256 -2.91 ? P 26 4291.63255 4291.63525 -2.70 ? P 25 4292.77235 4292.77488 -2.53 P 24 4293.89925 4293.90145 -2.20 P 23 4295.01288 4295.01495 -2.07 P 22 4296.11341 4296.11538 -1.97 P 21 4297.20109 4297.20273 -1.64 P 20 4298.27710 4298.27701 0.09 ? P 19 4299.33696 4299.33820 -1.24 P 18 4300.38476 4300.38631 -1.55 P 17 4301.42061 4301.42133 -0.72 P 16 4302.44266 4302.44325 -0.59 P 15 4303.44861 4303.45208 -3.47 ? P 14 4304.44886 4304.44780 1.06 P 13 4305.43033 4305.43042 -0.09 P 12 4306.40003 4306.39993 0.10 P 11 4307.35626 4307.35633 -0.07 P 10 4308.29879 4308.29961 -0.82 P 9 4309.23091 4309.22977 1.14 P 7 4311.05086 4311.05071 0.15 P 6 4311.94169 4311.94148 0.21 P 5 4312.81953 4312.81912 0.41 P 4 4313.68414 4313.68362 0.52 P 3 4314.53552 4314.53498 0.54 R 2 4319.36729 4319.36687 0.42 R 3 4320.12657 4320.12610 0.47 R 4 4320.87273 4320.87216 0.57 R 5 4321.60546 4321.60504 0.42 R 6 4322.32496 4322.32474 0.23 R 7 4323.03147 4323.03124 0.23 R 8 4323.72470 4323.72455 0.15 R 9 4324.40485 4324.40467 0.19 R 10 4325.07171 4325.07158 0.13 R 11 4325.72535 4325.72528 0.07 R 12 4326.36585 4326.36578 0.07 R 13 4326.99307 4326.99306 0.01 R 14 4327.60716 4327.60712 0.04 R 15 4328.20783 4328.20796 -0.13 R 16 4328.79555 4328.79557 -0.02 R 17 4329.37000 4329.36995 0.05 R 18 4329.93102 4329.93109 -0.07 R 19 4330.47901 4330.47899 0.02 R 20 4331.01372 4331.01365 0.07 R 21 4331.53510 4331.53505 0.05 R 22 4332.04349 4332.04321 0.28 R 23 4332.53841 4332.53810 0.31 R 24 4333.02011 4333.01974 0.38 R 25 4333.48857 4333.48810 0.47 R 26 4333.94220 4333.94320 -1.00 R 27 4334.38581 4334.38502 0.79 R 28 4334.81449 4334.81357 0.92 R 29 4335.23008 4335.22883 1.25 R 30 4335.63225 4335.63080 1.45 R 32 4336.39700 4336.39488 2.12 R 33 4336.75958 4336.75697 2.61 R 34 4337.10803 4337.10577 2.26 R 36 4337.76661 4337.76344 3.17 ? R 37 4338.07302 4338.07231 0.72 ? R 39 4338.65057 4338.65010 0.47 R 40 4338.91908 4338.91902 0.07 R 41 4339.17454 4339.17461 -0.07 R 42 4339.41659 4339.41688 -0.29 R 43 4339.64517 4339.64582 -0.65 R 44 4339.86134 4339.86143 -0.09 R 45 4340.06552 4340.06371 1.81 R 46 4340.25295 4340.25266 0.29 R 46 4340.25295 4340.25266 0.29 R 47 4340.42889 4340.42827 0.63 R 48 4340.58794 4340.59054 -2.60 ? R 49 4340.74057 4340.73947 1.10 R 50 4340.87466 4340.87507 -0.41 R 53 4341.20071 4341.20181 -1.10 R 54 4341.28493 4341.28404 0.89 R 55 4341.35339 4341.35293 0.46 0202e<--- 0200e band centerd at 4317.95cm-1 line obs calc obs-calc P 64 4239.70842 4239.71199 -3.57 ? P 63 4241.34206 4241.34159 0.47 P 61 4244.56236 4244.56248 -0.12 P 60 4246.15368 4246.15373 -0.06 P 59 4247.72870 4247.73219 -3.48 ? P 58 4249.29846 4249.29783 0.63 P 57 4250.84961 4250.85065 -1.04 P 56 4252.38872 4252.39064 -1.92 P 55 4253.91836 4253.91779 0.57 P 54 4255.43170 4255.43209 -0.39 P 53 4256.93319 4256.93353 -0.35 P 52 4258.42300 4258.42211 0.89 P 51 4259.89755 4259.89782 -0.27 P 49 4262.81055 4262.81058 -0.03 P 48 4264.24861 4264.24762 0.99 P 47 4265.67166 4265.67176 -0.10 P 46 4267.08317 4267.08299 0.18 P 45 4268.48103 4268.48130 -0.27 P 44 4269.86636 4269.86669 -0.33 P 43 4271.23913 4271.23916 -0.03 P 42 4272.59880 4272.59868 0.12 P 41 4273.94487 4273.94527 -0.40 P 40 4275.27888 4275.27890 -0.02 P 39 4276.59962 4276.59959 0.04 P 38 4277.90727 4277.90731 -0.04 P 37 4279.20202 4279.20207 -0.05 P 36 4280.48354 4280.48386 -0.32 P 35 4281.75277 4281.75267 0.10 P 34 4283.00853 4283.00850 0.04 P 33 4284.25102 4284.25134 -0.32 P 31 4286.69584 4286.69804 -2.21 ? P 30 4287.90306 4287.90190 1.17 P 29 4289.09682 4289.09274 4.08 ? P 28 4290.27104 4290.27057 0.47 P 27 4291.43495 4291.43538 -0.43 P 26 4292.58704 4292.58717 -0.13 P 25 4293.72576 4293.72593 -0.17 P 24 4294.84894 4294.85166 -2.72 ? P 23 4295.96426 4295.96435 -0.09 P 22 4297.05519 4297.06399 -8.80 ? P 21 4298.15041 4298.15059 -0.18 P 20 4299.22397 4299.22414 -0.17 P 19 4300.28453 4300.28463 -0.09 P 18 4301.33187 4301.33205 -0.18 P 17 4302.36766 4302.36641 1.26 P 16 4303.38760 4303.38769 -0.09 P 15 4304.39571 4304.39590 -0.19 P 14 4305.39088 4305.39102 -0.14 P 13 4306.37315 4306.37306 0.09 P 12 4307.34331 4307.34200 1.32 P 11 4308.29879 4308.29784 0.95 P 9 4310.17048 4310.17022 0.27 ? P 8 4311.08655 4311.08674 -0.19 P 7 4311.99000 4311.99014 -0.14 P 6 4312.88046 4312.88041 0.05 P 5 4313.75763 4313.75756 0.07 ? P 4 4314.62159 4314.62158 0.01 P 3 4315.47241 4315.47245 -0.05 P 2 4316.31244 4316.31018 2.26 ? P 1 4317.13467 4317.13476 -0.09 R 0 4318.74365 4318.74445 -0.80 R 1 4319.53128 4319.52955 1.73 R 2 4320.30441 4320.30147 2.93 ? R 4 4321.80184 4321.80579 -3.95 ? R 5 4322.53721 4322.53817 -0.96 R 6 4323.25686 4323.25736 -0.50 R 7 4323.96327 4323.96335 -0.07 R 8 4324.65618 4324.65613 0.05 R 9 4325.33523 4325.33570 -0.47 R 10 4326.00177 4326.00206 -0.29 R 11 4326.65527 4326.65520 0.06 R 12 4327.29501 4327.29512 -0.10 R 13 4327.92172 4327.92180 -0.08 R 14 4328.53562 4328.53525 0.37 R 15 4329.13520 4329.13545 -0.25 R 16 4329.72222 4329.72241 -0.19 R 17 4330.29596 4330.29612 -0.16 R 18 4330.85637 4330.85657 -0.19 R 19 4331.40351 4331.40375 -0.24 R 20 4331.93737 4331.93767 -0.30 R 21 4332.45814 4332.45832 -0.18 R 22 4332.96559 4332.96569 -0.10 R 23 4333.45948 4333.45977 -0.30 R 24 4333.94221 4333.94057 1.63 R 25 4334.40789 4334.40808 -0.19 R 26 4334.86204 4334.86229 -0.25 R 27 4335.30315 4335.30320 -0.05 R 28 4335.73070 4335.73081 -0.10 R 29 4336.14498 4336.14510 -0.13 R 30 4336.54569 4336.54608 -0.39 R 31 4336.93359 4336.93374 -0.15 R 33 4337.66882 4337.66910 -0.28 R 34 4338.01704 4338.01679 0.25 R 35 4338.35276 4338.35114 1.62 ? R 36 4338.67058 4338.67217 -1.58 R 37 4338.97996 4338.97985 0.11 R 39 4339.55633 4339.55519 1.14 R 41 4340.07819 4340.07715 1.04 R 42 4340.31816 4340.31810 0.06 R 43 4340.54792 4340.54571 2.21 ? R 44 4340.76035 4340.75996 0.39 R 46 4341.14732 4341.14841 -1.09 R 47 4341.32246 4341.32261 -0.14 R 48 4341.48428 4341.48345 0.84 R 49 4341.63123 4341.63093 0.29 R 50 4341.76494 4341.76507 -0.13 R 52 4341.99347 4341.99329 0.19 R 54 4342.16866 4342.16811 0.55 1002e<--- 1000e band centerd at 4317.97cm-1 line obs calc obs-calc P 54 4255.16212 4255.16193 0.19 P 53 4256.67824 4256.67955 -1.31 P 52 4258.18373 4258.18386 -0.14 P 51 4259.67278 4259.67487 -2.09 ? P 50 4261.16405 4261.15256 11.49 ? P 49 4262.61756 4262.61694 0.63 P 48 4264.06834 4264.06799 0.35 P 47 4265.50607 4265.50572 0.35 P 46 4266.92983 4266.93013 -0.30 P 45 4268.34110 4268.34120 -0.10 P 44 4269.73920 4269.73893 0.26 P 43 4271.12316 4271.12333 -0.17 P 42 4272.49409 4272.49438 -0.29 P 41 4273.85212 4273.85209 0.03 P 40 4275.19640 4275.19644 -0.04 P 39 4276.52768 4276.52743 0.25 P 38 4277.84479 4277.84507 -0.27 P 37 4279.14877 4279.14933 -0.56 P 36 4280.44037 4280.44023 0.14 P 35 4281.71774 4281.71775 -0.01 P 34 4282.98193 4282.98190 0.04 P 33 4284.23280 4284.23265 0.15 P 32 4285.47209 4285.47002 2.06 ? P 31 4286.69584 4286.69400 1.84 ? P 30 4287.90306 4287.90458 -1.52 ? P 29 4289.09682 4289.10176 -4.94 ? P 28 4290.28545 4290.28553 -0.08 P 27 4291.45576 4291.45589 -0.13 P 26 4292.61303 4292.61283 0.20 P 25 4293.75646 4293.75635 0.11 P 24 4294.88656 4294.88644 0.12 P 23 4296.00296 4296.00310 -0.14 P 22 4297.10613 4297.10633 -0.20 P 21 4298.19608 4298.19612 -0.04 P 20 4299.27265 4299.27246 0.19 P 19 4300.33547 4300.33536 0.12 P 18 4301.38479 4301.38480 -0.02 P 17 4302.42082 4302.42078 0.04 P 16 4303.44862 4303.44330 5.31 ? P 15 4304.44887 4304.45235 -3.49 ? P 14 4305.44775 4305.44793 -0.18 P 12 4307.39845 4307.39866 -0.22 P 11 4308.35388 4308.35380 0.08 P 10 4309.29542 4309.29545 -0.03 P 8 4311.13829 4311.13826 0.03 P 7 4312.03948 4312.03942 0.07 P 6 4312.92712 4312.92707 0.05 P 5 4313.80157 4313.80121 0.36 P 4 4314.66184 4314.66183 0.01 P 3 4315.50922 4315.50894 0.29 P 1 4317.16231 4317.16258 -0.27 R 0 4318.76309 4318.76210 0.99 R 1 4319.54041 4319.54155 -1.14 R 2 4320.30441 4320.30746 -3.06 ? R 4 4321.80184 4321.79865 3.19 ? R 5 4322.52347 4322.52392 -0.45 R 7 4323.93286 4323.93378 -0.92 R 8 4324.61846 4324.61836 0.10 R 10 4325.94692 4325.94683 0.09 R 11 4326.59076 4326.59071 0.05 R 12 4327.22105 4327.22101 0.04 R 13 4327.83782 4327.83774 0.08 R 14 4328.44108 4328.44087 0.20 R 15 4329.03059 4329.03043 0.16 R 17 4330.16889 4330.16876 0.12 R 18 4330.71786 4330.71754 0.32 R 19 4331.25280 4331.25272 0.08 R 20 4331.77447 4331.77430 0.17 R 21 4332.28229 4332.28227 0.02 R 22 4332.77665 4332.77664 0.01 R 23 4333.25754 4333.25740 0.15 R 24 4333.72469 4333.72454 0.15 R 25 4334.17818 4334.17807 0.11 R 27 4335.04444 4335.04428 0.16 R 28 4335.45678 4335.45694 -0.16 R 29 4335.85599 4335.85598 0.00 R 30 4336.24149 4336.24139 0.10 R 31 4336.61320 4336.61317 0.03 R 32 4336.97126 4336.97132 -0.06 R 34 4337.64641 4337.64669 -0.28 R 35 4337.96384 4337.96391 -0.08 R 36 4338.26742 4338.26749 -0.07 R 38 4338.83372 4338.83370 0.03 R 39 4339.09615 4339.09632 -0.16 R 40 4339.34475 4339.34528 -0.54 R 41 4339.58011 4339.58059 -0.48 R 43 4340.00997 4340.01021 -0.24 R 44 4340.20441 4340.20451 -0.10 R 45 4340.38610 4340.38514 0.96 R 46 4340.54792 4340.55210 -4.18 ? R 47 4340.70644 4340.70538 1.06 R 48 4340.85706 4340.84498 12.08 ? R 51 4341.18089 4341.18164 -0.75 R 52 4341.26719 4341.26648 0.71 0112e<--- 0110e band centerd at 4345.21cm-1 line obs calc obs-calc P 69 4258.38557 4258.38332 2.25 ? P 68 4260.08654 4260.08611 0.43 P 67 4261.77692 4261.77596 0.96 P 66 4263.45256 4263.45284 -0.29 P 65 4265.11666 4265.11676 -0.10 P 64 4266.76739 4266.76771 -0.32 P 63 4268.40551 4268.40568 -0.17 P 62 4270.03040 4270.03067 -0.27 P 61 4271.64361 4271.64267 0.94 P 60 4273.24170 4273.24168 0.03 P 59 4274.82761 4274.82768 -0.08 P 58 4276.40075 4276.40069 0.06 P 57 4277.96052 4277.96068 -0.16 P 56 4279.51318 4279.50765 5.53 ? P 55 4281.04171 4281.04160 0.11 P 54 4282.56254 4282.56253 0.01 P 53 4284.06999 4284.07042 -0.43 P 52 4285.56476 4285.56528 -0.51 P 51 4287.04669 4287.04709 -0.40 P 50 4288.51579 4288.51585 -0.06 P 49 4289.97141 4289.97156 -0.15 P 48 4291.41451 4291.41420 0.30 P 47 4292.84359 4292.84379 -0.20 P 46 4294.25658 4294.26030 -3.73 ? P 45 4295.66372 4295.66374 -0.02 P 44 4297.05556 4297.05410 1.47 P 43 4298.43091 4298.43137 -0.46 P 42 4299.79543 4299.79555 -0.12 P 41 4301.14675 4301.14663 0.11 P 40 4302.48459 4302.48462 -0.03 P 39 4303.80953 4303.80949 0.03 P 38 4305.12082 4305.12126 -0.44 P 37 4306.42029 4306.41991 0.38 P 36 4307.70510 4307.70544 -0.34 P 35 4308.97750 4308.97784 -0.34 P 34 4310.23666 4310.23711 -0.45 P 33 4311.48297 4311.48325 -0.28 P 32 4312.71609 4312.71624 -0.15 P 31 4313.93588 4313.93609 -0.21 P 30 4315.14234 4315.14279 -0.45 P 29 4316.33610 4316.33633 -0.23 P 28 4317.51642 4317.51671 -0.30 P 27 4318.68372 4318.68393 -0.22 P 26 4319.83761 4319.83798 -0.37 P 25 4320.97848 4320.97885 -0.37 P 24 4322.10617 4322.10655 -0.38 P 23 4323.22072 4323.22106 -0.34 P 22 4324.32196 4324.32238 -0.43 P 21 4325.41011 4325.41051 -0.40 P 20 4326.48507 4326.48545 -0.38 P 19 4327.54672 4327.54718 -0.46 P 18 4328.59522 4328.59570 -0.49 P 17 4329.63057 4329.63102 -0.45 P 16 4330.65250 4330.65312 -0.61 P 15 4331.66160 4331.66200 -0.40 P 14 4332.65715 4332.65765 -0.50 P 13 4333.63957 4333.64008 -0.51 P 12 4334.60876 4334.60927 -0.51 P 11 4335.56465 4335.56523 -0.58 P 10 4336.50733 4336.50795 -0.61 P 9 4337.43687 4337.43742 -0.55 P 8 4338.35276 4338.35364 -0.88 P 6 4340.14048 4340.14631 -5.83 ? P 5 4341.02100 4341.02276 -1.76 ? P 4 4341.88248 4341.88594 -3.46 ? P 3 4342.73313 4342.73585 -2.72 ? P 2 4343.57056 4343.57248 -1.92 ? R 1 4346.78726 4346.78620 1.06 ? R 2 4347.55814 4347.55640 1.74 ? R 3 4348.31531 4348.31331 2.01 ? R 4 4349.05997 4349.05691 3.06 ? R 5 4349.78997 4349.78720 2.77 ? R 6 4350.50642 4350.50419 2.23 ? R 7 4351.21054 4351.20786 2.67 ? R 8 4351.89962 4351.89822 1.41 R 9 4352.57668 4352.57525 1.43 R 10 4353.23999 4353.23896 1.03 R 11 4353.89017 4353.88934 0.83 R 12 4354.52706 4354.52639 0.67 R 13 4355.15053 4355.15010 0.42 R 14 4355.76084 4355.76048 0.36 R 15 4356.35788 4356.35751 0.37 R 16 4356.94159 4356.94119 0.40 R 17 4357.51161 4357.51153 0.08 R 18 4358.06861 4358.06851 0.10 R 19 4358.61240 4358.61213 0.27 R 20 4359.14264 4359.14239 0.24 R 21 4359.65944 4359.65929 0.15 R 22 4360.16280 4360.16283 -0.02 R 23 4360.65309 4360.65299 0.10 R 24 4361.12990 4361.12978 0.12 R 25 4361.59333 4361.59319 0.14 R 27 4362.47993 4362.47987 0.07 R 28 4362.90320 4362.90313 0.07 R 29 4363.31302 4363.31300 0.02 R 30 4363.70960 4363.70948 0.13 R 31 4364.09281 4364.09256 0.26 R 32 4364.46255 4364.46224 0.31 R 33 4364.81881 4364.81852 0.29 R 34 4365.16177 4365.16140 0.38 R 35 4365.49127 4365.49086 0.41 R 36 4365.80770 4365.80692 0.78 R 37 4366.11008 4366.10956 0.52 R 38 4366.39937 4366.39878 0.60 R 39 4366.67476 4366.67458 0.18 R 40 4366.93803 4366.93696 1.07 R 41 4367.18646 4367.18591 0.55 R 42 4367.42200 4367.42144 0.57 R 44 4367.85677 4367.85219 4.58 ? R 45 4368.05039 4368.04741 2.98 ? R 46 4368.23193 4368.22919 2.74 ? R 47 4368.39978 4368.39753 2.26 ? R 49 4368.69459 4368.69386 0.72 R 50 4368.82221 4368.82186 0.36 R 51 4368.93579 4368.93640 -0.61 R 52 4369.03628 4369.03749 -1.20 R 53 4369.12310 4369.12511 -2.01 R 54 4369.19628 4369.19928 -3.00 ? R 55 4369.25645 4369.25998 -3.53 ? R 57 4369.34534 4369.34099 4.35 ? R 58 4369.36225 4369.36129 0.96 ? R 59 4369.36225 4369.36812 -5.87 ? R 60 4369.36225 4369.36147 0.78 ? R 61 4369.34534 4369.34134 4.00 ? R 63 4369.25645 4369.26065 -4.20 ? R 64 4369.19628 4369.20008 -3.80 ? R 65 4369.12302 4369.12602 -3.00 ? R 66 4369.03628 4369.03847 -2.19 ? R 67 4368.93578 4368.93744 -1.66 ? R 68 4368.82221 4368.82291 -0.69 ? R 69 4368.69463 4368.69488 -0.25 ? 0112e<--- 0110f band centerd at 4345.21cm-1 line obs calc obs-calc Q 1 4345.19192 4345.19161 0.32 Q 2 4345.16490 4345.16201 2.89 ? Q 3 4345.11758 4345.11762 -0.04 Q 4 4345.05793 4345.05843 -0.50 Q 5 4344.98429 4344.98445 -0.16 Q 6 4344.89502 4344.89568 -0.66 Q 7 4344.79173 4344.79213 -0.40 Q 9 4344.54177 4344.54070 1.07 Q 10 4344.39323 4344.39283 0.39 Q 11 4344.23065 4344.23021 0.44 Q 13 4343.86139 4343.86072 0.67 Q 14 4343.65414 4343.65388 0.26 Q 16 4343.19377 4343.19604 -2.27 Q 17 4342.94829 4342.94507 3.22 ? Q 18 4342.68067 4342.67941 1.26 Q 19 4342.39889 4342.39909 -0.20 Q 21 4341.79342 4341.79448 -1.06 Q 22 4341.47110 4341.47023 0.87 Q 23 4341.12909 4341.13137 -2.27 ? Q 25 4340.41364 4340.40989 3.75 ? 0112f<--- 0110e band centerd at 4345.21cm-1 line obs calc obs-calc Q 1 4345.19192 4345.19384 -1.92 ? Q 2 4345.16490 4345.17012 -5.22 ? Q 3 4345.13397 4345.13454 -0.57 Q 4 4345.08702 4345.08710 -0.08 Q 5 4345.02770 4345.02780 -0.10 Q 6 4344.95679 4344.95664 0.15 Q 7 4344.87393 4344.87363 0.30 Q 8 4344.77991 4344.77876 1.15 Q 10 4344.55279 4344.55344 -0.65 Q 11 4344.42341 4344.42300 0.41 Q 12 4344.27905 4344.28070 -1.65 Q 13 4344.12768 4344.12655 1.13 Q 14 4343.96097 4343.96055 0.42 Q 15 4343.78323 4343.78269 0.54 Q 17 4343.39264 4343.39144 1.21 Q 19 4342.94829 4342.95279 -4.50 Q 21 4342.46655 4342.46676 -0.22 Q 22 4342.20821 4342.20599 2.22 Q 23 4341.93287 4341.93337 -0.50 Q 24 4341.64930 4341.64892 0.38 Q 25 4341.35339 4341.35263 0.76 Q 30 4339.69334 4339.69373 -0.40 0112f<--- 0110f band centerd at 4345.21cm-1 line obs calc obs-calc P 72 4252.94216 4252.94343 -1.27 P 71 4254.69106 4254.69088 0.18 P 70 4256.42565 4256.42532 0.33 P 69 4258.14715 4258.14674 0.41 P 68 4259.85509 4259.85512 -0.04 P 67 4261.55111 4261.55048 0.63 P 66 4263.23311 4263.23280 0.31 P 65 4264.90183 4264.90208 -0.26 P 64 4266.55727 4266.55832 -1.05 P 63 4268.20061 4268.20150 -0.89 P 62 4269.83119 4269.83163 -0.44 P 61 4271.44845 4271.44870 -0.25 P 60 4273.05215 4273.05270 -0.55 P 59 4274.64408 4274.64364 0.44 P 58 4276.22154 4276.22150 0.04 P 57 4277.78597 4277.78628 -0.31 P 56 4279.33779 4279.33798 -0.19 P 55 4280.87603 4280.87659 -0.56 P 54 4282.40228 4282.40210 0.18 P 53 4283.91421 4283.91452 -0.32 P 52 4285.41347 4285.41384 -0.37 P 51 4286.90023 4286.90004 0.18 P 50 4288.37253 4288.37314 -0.61 P 49 4289.83277 4289.83311 -0.34 P 48 4291.28008 4291.27997 0.11 ? P 47 4292.71366 4292.71369 -0.04 P 46 4294.13396 4294.13429 -0.33 P 45 4295.54204 4295.54175 0.29 P 44 4296.93580 4296.93607 -0.27 P 43 4298.31708 4298.31724 -0.15 P 42 4299.68529 4299.68526 0.04 P 41 4301.04000 4301.04012 -0.12 P 40 4302.38208 4302.38183 0.25 P 39 4303.71036 4303.71036 -0.01 P 38 4305.02597 4305.02573 0.23 P 37 4306.32827 4306.32793 0.34 P 36 4307.61718 4307.61694 0.24 P 35 4308.89285 4308.89277 0.08 P 34 4310.15540 4310.15542 -0.02 P 33 4311.40506 4311.40487 0.20 P 32 4312.64124 4312.64112 0.13 P 31 4313.86420 4313.86416 0.04 P 30 4315.07430 4315.07401 0.29 P 29 4316.27080 4316.27063 0.17 P 28 4317.45419 4317.45405 0.14 P 27 4318.62430 4318.62424 0.06 P 26 4319.78135 4319.78120 0.14 P 25 4320.92501 4320.92494 0.07 P 24 4322.05552 4322.05544 0.08 P 23 4323.17268 4323.17270 -0.02 P 22 4324.27671 4324.27672 -0.01 P 21 4325.36735 4325.36749 -0.14 P 20 4326.44491 4326.44501 -0.10 P 19 4327.50930 4327.50927 0.03 P 18 4328.56019 4328.56027 -0.08 P 17 4329.59826 4329.59800 0.26 P 16 4330.62240 4330.62246 -0.07 P 15 4331.63350 4331.63365 -0.15 P 14 4332.63149 4332.63156 -0.07 P 13 4333.61607 4333.61619 -0.12 P 12 4334.58763 4334.58752 0.11 P 11 4335.54568 4335.54557 0.11 P 10 4336.49069 4336.49032 0.37 P 9 4337.42225 4337.42177 0.48 P 8 4338.34106 4338.33992 1.15 P 7 4339.24683 4339.24476 2.08 ? P 6 4340.14048 4340.13628 4.20 ? P 4 4341.88248 4341.87937 3.11 ? P 3 4342.73313 4342.73093 2.20 ? P 2 4343.57056 4343.56917 1.40 ? R 1 4346.78726 4346.78872 -1.46 ? R 2 4347.55814 4347.56025 -2.10 ? R 4 4349.05997 4349.06324 -3.27 ? R 5 4349.78997 4349.79469 -4.72 ? R 6 4350.50642 4350.51278 -6.37 ? R 7 4351.21054 4351.21750 -6.97 ? R 9 4352.58537 4352.58682 -1.45 R 10 4353.25078 4353.25141 -0.64 R 11 4353.90226 4353.90262 -0.36 R 12 4354.54023 4354.54044 -0.22 R 13 4355.16469 4355.16487 -0.19 R 14 4355.77577 4355.77591 -0.14 R 15 4356.37353 4356.37354 -0.01 R 16 4356.96186 4356.95778 4.08 ? R 17 4357.52847 4357.52861 -0.13 R 18 4358.08611 4358.08602 0.09 R 19 4358.63013 4358.63003 0.10 R 20 4359.16068 4359.16062 0.06 R 21 4359.67793 4359.67779 0.15 R 22 4360.18146 4360.18153 -0.07 R 23 4360.67190 4360.67185 0.05 R 24 4361.14881 4361.14873 0.08 R 25 4361.61221 4361.61219 0.02 R 26 4362.06189 4362.06220 -0.31 R 27 4362.49880 4362.49877 0.03 R 28 4362.92197 4362.92190 0.07 R 29 4363.33165 4363.33158 0.07 R 30 4363.72777 4363.72781 -0.05 R 31 4364.11065 4364.11059 0.06 R 32 4364.47985 4364.47990 -0.05 R 33 4364.83573 4364.83576 -0.03 R 34 4365.17812 4365.17815 -0.03 R 35 4365.50721 4365.50707 0.14 R 37 4366.12476 4366.12449 0.26 R 38 4366.41367 4366.41299 0.68 R 39 4366.68787 4366.68801 -0.14 R 40 4366.95008 4366.94954 0.54 R 41 4367.19748 4367.19758 -0.10 R 42 4367.43193 4367.43214 -0.21 R 44 4367.85677 4367.86075 -3.99 ? R 45 4368.05039 4368.05481 -4.42 ? R 46 4368.23193 4368.23537 -3.44 R 71 4368.35173 4368.35108 0.65 R 47 4368.39978 4368.40242 -2.64 ? R 69 4368.65305 4368.65367 -0.62 R 49 4368.69459 4368.69598 -1.40 R 50 4368.82221 4368.82249 -0.28 R 51 4368.93579 4368.93548 0.31 R 66 4369.00885 4369.00571 3.14 ? R 52 4369.03628 4369.03494 1.34 R 65 4369.09689 4369.09591 0.99 R 53 4369.12310 4369.12088 2.22 R 64 4369.17387 4369.17254 1.34 ? R 54 4369.19631 4369.19329 3.03 R 55 4369.25645 4369.25216 4.29 ? R 62 4369.29144 4369.28510 6.33 ? R 56 4369.29144 4369.29750 -6.07 ? R 60 4369.34534 4369.34344 1.91 ? R 58 4369.34534 4369.34756 -2.22 ? R 59 4369.36225 4369.35227 9.97 ? 0002e<--- 0000e band centerd at 4373.61cm-1 line obs calc obs-calc P 81 4264.79975 4264.80770 -7.95 ? P 80 4266.68279 4266.67947 3.32 ? P 79 4268.54002 4268.53815 1.87 ? P 78 4270.37475 4270.38375 -8.99 ? P 75 4275.84344 4275.84193 1.52 P 74 4277.63679 4277.63510 1.68 P 73 4279.41667 4279.41517 1.50 P 72 4281.18402 4281.18211 1.91 P 71 4282.93527 4282.93592 -0.65 P 70 4284.67796 4284.67661 1.35 P 69 4286.40530 4286.40416 1.14 P 66 4291.50858 4291.50793 0.65 P 65 4293.18342 4293.18289 0.54 P 64 4294.84894 4294.84468 4.26 ? P 63 4296.49426 4296.49330 0.96 P 62 4298.12903 4298.12876 0.27 P 61 4299.75100 4299.75104 -0.04 P 60 4301.36013 4301.36013 0.00 P 59 4302.95609 4302.95605 0.04 P 58 4304.53916 4304.53877 0.40 P 57 4306.10820 4306.10829 -0.09 P 56 4307.66457 4307.66462 -0.05 P 55 4309.20760 4309.20774 -0.13 P 54 4310.73740 4310.73764 -0.25 P 53 4312.25434 4312.25434 0.00 P 52 4313.75763 4313.75781 -0.18 P 51 4315.24820 4315.24806 0.14 P 50 4316.72525 4316.72508 0.18 P 49 4318.18891 4318.18886 0.05 P 48 4319.63955 4319.63940 0.14 P 47 4321.07683 4321.07670 0.12 P 46 4322.50090 4322.50076 0.15 P 45 4323.91166 4323.91155 0.11 P 44 4325.30927 4325.30909 0.18 P 43 4326.69351 4326.69337 0.14 P 42 4328.06459 4328.06438 0.22 P 41 4329.42230 4329.42211 0.18 P 40 4330.76677 4330.76657 0.20 P 39 4332.09798 4332.09775 0.23 P 38 4333.41584 4333.41564 0.21 P 37 4334.72044 4334.72023 0.20 P 36 4336.01177 4336.01154 0.23 P 35 4337.28971 4337.28954 0.17 P 34 4338.55439 4338.55424 0.15 P 33 4339.80573 4339.80562 0.11 P 32 4341.04378 4341.04370 0.08 P 31 4342.26849 4342.26845 0.04 P 30 4343.47989 4343.47988 0.01 P 29 4344.67791 4344.67799 -0.08 P 28 4345.86265 4345.86276 -0.11 P 27 4347.03403 4347.03419 -0.17 P 26 4348.19210 4348.19229 -0.19 P 25 4349.33680 4349.33703 -0.23 P 24 4350.46815 4350.46843 -0.28 P 23 4351.58616 4351.58647 -0.31 P 22 4352.69081 4352.69116 -0.35 P 21 4353.78217 4353.78248 -0.31 P 20 4354.86008 4354.86043 -0.36 P 19 4355.92464 4355.92501 -0.38 P 18 4356.97584 4356.97622 -0.38 P 17 4358.01363 4358.01404 -0.41 P 16 4359.03811 4359.03848 -0.38 P 15 4360.04916 4360.04953 -0.38 P 14 4361.04683 4361.04719 -0.36 P 13 4362.03129 4362.03145 -0.16 P 12 4363.00203 4363.00231 -0.28 P 11 4363.95957 4363.95976 -0.19 P 10 4364.90362 4364.90380 -0.18 P 9 4365.83432 4365.83443 -0.11 P 8 4366.75162 4366.75164 -0.01 P 7 4367.65544 4367.65542 0.02 P 6 4368.54592 4368.54578 0.13 P 5 4369.42292 4369.42271 0.20 P 4 4370.28646 4370.28621 0.25 P 3 4371.13657 4371.13626 0.31 P 2 4371.97322 4371.97288 0.35 P 1 4372.79640 4372.79604 0.35 R 0 4374.40244 4374.40202 0.42 R 1 4375.18521 4375.18482 0.39 R 2 4375.95453 4375.95416 0.38 R 3 4376.71038 4376.71003 0.35 R 4 4377.45273 4377.45243 0.30 R 5 4378.18161 4378.18136 0.25 R 6 4378.89703 4378.89681 0.22 R 7 4379.59894 4379.59878 0.16 R 8 4380.28738 4380.28727 0.11 R 9 4380.96232 4380.96226 0.05 R 10 4381.62377 4381.62376 0.01 R 11 4382.27173 4382.27177 -0.04 R 12 4382.90622 4382.90627 -0.05 R 13 4383.52714 4383.52728 -0.14 R 14 4384.13466 4384.13477 -0.11 R 15 4384.72854 4384.72875 -0.21 R 16 4385.30908 4385.30922 -0.14 R 17 4385.87601 4385.87617 -0.16 R 18 4386.42949 4386.42960 -0.11 R 19 4386.96939 4386.96950 -0.11 R 20 4387.49575 4387.49587 -0.12 R 21 4388.00863 4388.00871 -0.08 R 22 4388.50793 4388.50802 -0.08 R 23 4388.99377 4388.99378 -0.01 R 24 4389.46599 4389.46600 -0.01 R 25 4389.92471 4389.92468 0.03 R 26 4390.36983 4390.36981 0.02 R 27 4390.80143 4390.80138 0.05 R 28 4391.21947 4391.21940 0.07 R 29 4391.62394 4391.62386 0.08 R 30 4392.01484 4392.01476 0.09 R 31 4392.39221 4392.39209 0.12 R 32 4392.75596 4392.75585 0.11 R 33 4393.10614 4393.10604 0.10 R 34 4393.44276 4393.44266 0.11 R 35 4393.76579 4393.76569 0.10 R 36 4394.07525 4394.07515 0.10 R 37 4394.37109 4394.37102 0.07 R 38 4394.65338 4394.65330 0.08 R 39 4394.92206 4394.92199 0.07 R 40 4395.17719 4395.17709 0.09 R 41 4395.41868 4395.41859 0.09 R 42 4395.64658 4395.64650 0.08 R 43 4395.86087 4395.86080 0.08 R 44 4396.06151 4396.06149 0.02 R 45 4396.24851 4396.24858 -0.07 R 46 4396.42205 4396.42205 0.00 R 47 4396.58187 4396.58191 -0.04 R 48 4396.72812 4396.72816 -0.04 R 49 4396.86079 4396.86078 0.01 R 50 4396.97957 4396.97978 -0.21 R 51 4397.08468 4397.08516 -0.48 R 52 4397.17663 4397.17691 -0.28 R 53 4397.25467 4397.25503 -0.36 R 54 4397.31906 4397.31952 -0.46 R 55 4397.37012 4397.37037 -0.25 R 56 4397.40780 4397.40758 0.22 R 57 4397.43535 4397.43115 4.20 ? R 58 4397.43535 4397.44108 -5.73 ? R 59 4397.43535 4397.43737 -2.02 ? R 61 4397.38890 4397.38898 -0.09 R 62 4397.34342 4397.34432 -0.90 R 63 4397.28555 4397.28599 -0.44 R 64 4397.21347 4397.21401 -0.54 R 65 4397.12755 4397.12837 -0.82 R 66 4397.02750 4397.02906 -1.57 R 67 4396.91596 4396.91609 -0.13 R 68 4396.78851 4396.78946 -0.95 R 69 4396.64816 4396.64915 -0.99 R 70 4396.49246 4396.49518 -2.72 ? R 71 4396.32617 4396.32752 -1.36 R 72 4396.14528 4396.14620 -0.92 R 73 4395.95027 4395.95119 -0.93 R 76 4395.28307 4395.28409 -1.02 R 77 4395.03283 4395.03436 -1.53 ? R 78 4394.76720 4394.77093 -3.74 ? R 79 4394.48937 4394.49382 -4.45 ? R 80 4394.20278 4394.20301 -0.24 ? 0621e<--- 0220e band centerd at 4397.81cm-1 line obs calc obs-calc R 3 4401.01617 4401.01223 3.94 ? R 4 4401.80517 4401.80387 1.29 P 6 4392.87319 4392.87311 0.08 R 5 4402.59449 4402.59150 3.00 ? R 7 4404.15652 4404.15475 1.77 R 9 4405.70208 4405.70219 -0.12 P 11 4388.65692 4388.65338 3.54 ? R 10 4406.46829 4406.47006 -1.77 P 12 4387.79617 4387.79779 -1.62 R 11 4407.22998 4407.23407 -4.09 ? R 14 4409.50308 4409.50337 -0.29 R 15 4410.25041 4410.25239 -1.97 ? R 16 4410.99807 4410.99778 0.29 P 18 4382.58563 4382.58643 -0.80 R 17 4411.74375 4411.73961 4.14 ? P 20 4380.82280 4380.82099 1.81 R 19 4413.20898 4413.21284 -3.86 ? P 21 4379.93239 4379.93325 -0.86 ? P 22 4379.03878 4379.04226 -3.49 ? R 21 4414.67148 4414.67260 -1.11 R 22 4415.39621 4415.39761 -1.39 P 24 4377.25066 4377.25086 -0.20 R 23 4416.11906 4416.11947 -0.41 P 26 4375.44978 4375.44744 2.34 R 25 4417.55388 4417.55412 -0.25 R 26 4418.26726 4418.26708 0.18 ? P 28 4373.63303 4373.63273 0.30 R 27 4418.97645 4418.97725 -0.79 R 28 4419.68499 4419.68472 0.26 R 29 4420.38585 4420.38961 -3.76 ? P 32 4369.97492 4369.97264 2.29 ? R 30 4421.09353 4421.09201 1.52 R 33 4423.18622 4423.18539 0.83 R 34 4423.87682 4423.87896 -2.14 R 35 4424.56751 4424.57062 -3.11 ? R 36 4425.26088 4425.26049 0.39 0621f<--- 0220f band centerd at 4397.81cm-1 line obs calc obs-calc R 3 4401.01617 4401.01561 0.56 R 4 4401.80517 4401.80696 -1.80 P 6 4392.87319 4392.87628 -3.10 ? R 5 4402.59449 4402.59417 0.32 R 7 4404.15652 4404.15611 0.42 R 9 4405.70208 4405.70126 0.81 P 11 4388.65692 4388.65292 4.00 ? R 10 4406.46829 4406.46750 0.79 P 12 4387.79617 4387.79585 0.32 R 11 4407.22998 4407.22947 0.51 ? P 14 4386.06276 4386.06917 -6.41 ? R 14 4409.48877 4409.48954 -0.77 P 16 4384.32342 4384.32567 -2.25 ? R 15 4410.23586 4410.23418 1.68 P 18 4382.56402 4382.56515 -1.13 R 17 4411.70797 4411.71019 -2.22 P 20 4380.79267 4380.78740 5.27 ? R 19 4413.16868 4413.16824 0.44 P 21 4379.89529 4379.89199 3.30 ? R 20 4413.89172 4413.89044 1.28 P 24 4377.17712 4377.17920 -2.08 P 25 4376.26481 4376.26596 -1.15 P 26 4375.34794 4375.34817 -0.23 R 25 4417.43128 4417.43133 -0.05 R 26 4418.12639 4418.12514 1.25 P 28 4373.50064 4373.49876 1.88 R 27 4418.81572 4418.81404 1.67 P 29 4372.56635 4372.56704 -0.69 R 28 4419.49600 4419.49798 -1.98 P 30 4371.63107 4371.63059 0.48 R 29 4420.17840 4420.17689 1.52 P 31 4370.68901 4370.68935 -0.34 P 32 4369.74799 4369.74328 4.71 ? R 30 4420.85092 4420.85071 0.21 R 32 4422.18155 4422.18285 -1.31 R 35 4424.14142 4424.14131 0.11 2310e<--- 0000e band centerd at 4404.84cm-1 line obs calc obs-calc P 38 4368.43723 4368.43852 -1.29 P 37 4369.53367 4369.54130 -7.63 ? P 36 4370.63322 4370.63650 -3.28 ? P 35 4371.72020 4371.72409 -3.90 ? P 32 4374.94200 4374.94094 1.06 P 27 4380.14878 4380.14783 0.95 P 26 4381.16019 4381.16583 -5.64 ? P 24 4383.17773 4383.17829 -0.56 P 22 4385.16129 4385.15925 2.04 ? P 21 4386.13795 4386.13787 0.08 P 20 4387.10713 4387.10857 -1.44 P 16 4390.91035 4390.91178 -1.43 P 15 4391.83315 4391.84262 -9.47 ? P 13 4393.67899 4393.68026 -1.26 P 11 4395.48147 4395.48577 -4.30 ? P 9 4397.25438 4397.25906 -4.68 ? P 8 4398.13378 4398.13361 0.17 P 7 4399.00027 4399.00007 0.20 P 6 4399.86559 4399.85844 7.14 ? P 5 4400.70962 4400.70872 0.90 P 4 4401.55107 4401.55090 0.16 P 3 4402.38036 4402.38497 -4.61 ? R 2 4407.21962 4407.21886 0.76 R 4 4408.76517 4408.76510 0.07 R 5 4409.52578 4409.52601 -0.23 R 7 4411.02359 4411.02342 0.17 R 9 4412.48769 4412.48827 -0.58 R 10 4413.20898 4413.20849 0.49 R 11 4413.92147 4413.92058 0.89 R 12 4414.62450 4414.62453 -0.04 R 13 4415.32018 4415.32036 -0.18 R 14 4416.00734 4416.00806 -0.73 R 15 4416.68734 4416.68765 -0.31 R 16 4417.35896 4417.35911 -0.16 R 17 4418.02239 4418.02247 -0.09 R 18 4418.67715 4418.67773 -0.58 R 19 4419.32655 4419.32489 1.66 R 20 4419.96442 4419.96396 0.45 R 21 4420.59051 4420.59496 -4.44 ? R 22 4421.21788 4421.21788 0.00 R 23 4421.83272 4421.83274 -0.02 R 24 4422.43927 4422.43955 -0.28 R 25 4423.03857 4423.03832 0.26 R 26 4423.62893 4423.62906 -0.12 R 27 4424.21209 4424.21178 0.31 R 28 4424.78672 4424.78651 0.22 R 29 4425.35297 4425.35324 -0.27 R 30 4425.91197 4425.91200 -0.02 R 31 4426.46269 4426.46280 -0.11 R 32 4427.01242 4427.00566 6.76 ? R 33 4427.54063 4427.54060 0.03 R 34 4428.06945 4428.06762 1.83 R 35 4428.58655 4428.58676 -0.22 R 36 4429.09748 4429.09804 -0.56 R 37 4429.60159 4429.60146 0.12 R 38 4430.09453 4430.09706 -2.53 ? R 39 4430.58484 4430.58485 -0.01 R 40 4431.06498 4431.06487 0.11 R 41 4431.53707 4431.53713 -0.06 R 42 4432.00115 4432.00166 -0.50 R 43 4432.45785 4432.45849 -0.64 R 44 4432.90786 4432.90764 0.22 R 47 4434.21004 4434.20932 0.72 R 48 4434.62780 4434.62807 -0.27 R 50 4435.44335 4435.44302 0.33 R 51 4435.83907 4435.83931 -0.24 2310f<--- 0000e band centerd at 4404.84cm-1 line obs calc obs-calc Q 2 4404.82282 4404.82220 0.62 ? Q 3 4404.80559 4404.80568 -0.09 Q 4 4404.78360 4404.78365 -0.05 Q 5 4404.75564 4404.75612 -0.48 Q 6 4404.72315 4404.72310 0.05 ? Q 7 4404.68402 4404.68459 -0.57 Q 8 4404.64080 4404.64060 0.20 Q 9 4404.59099 4404.59115 -0.16 Q 10 4404.53595 4404.53623 -0.28 Q 11 4404.47555 4404.47586 -0.32 Q 12 4404.40765 4404.41006 -2.40 ? Q 13 4404.33868 4404.33883 -0.15 Q 14 4404.26227 4404.26219 0.07 Q 15 4404.18030 4404.18016 0.14 Q 16 4404.09291 4404.09275 0.16 Q 17 4404.00016 4403.99998 0.18 Q 18 4403.90298 4403.90187 1.12 Q 19 4403.79846 4403.79844 0.03 Q 20 4403.68975 4403.68970 0.05 Q 21 4403.57572 4403.57569 0.03 Q 22 4403.45684 4403.45642 0.42 Q 23 4403.33249 4403.33192 0.57 Q 24 4403.20241 4403.20222 0.19 Q 25 4403.06733 4403.06733 -0.01 Q 26 4402.92745 4402.92730 0.15 Q 27 4402.78216 4402.78214 0.02 Q 28 4402.63196 4402.63189 0.08 Q 29 4402.47645 4402.47657 -0.12 Q 30 4402.31360 4402.31622 -2.63 ? Q 31 4402.15074 4402.15088 -0.14 Q 32 4401.98049 4401.98057 -0.08 Q 33 4401.80516 4401.80533 -0.17 Q 34 4401.62489 4401.62521 -0.32 Q 35 4401.43971 4401.44022 -0.51 Q 37 4401.05524 4401.05585 -0.61 Q 38 4400.85693 4400.85654 0.40 Q 39 4400.65232 4400.65253 -0.22 Q 40 4400.44455 4400.44388 0.67 Q 41 4400.23051 4400.23061 -0.10 Q 42 4400.01403 4400.01279 1.24 Q 43 4399.78992 4399.79045 -0.53 Q 44 4399.56195 4399.56364 -1.69 Q 45 4399.33219 4399.33242 -0.23 Q 46 4399.09659 4399.09682 -0.23 Q 47 4398.85794 4398.85690 1.03 Q 49 4398.36461 4398.36432 0.29 2420e<--- 0110e band centerd at 4423.85cm-1 line obs calc obs-calc R 6 4429.35666 4429.35519 1.47 R 8 4430.87138 4430.87465 -3.27 ? R 9 4431.62652 4431.62550 1.02 R 10 4432.36980 4432.37044 -0.64 ? R 11 4433.10898 4433.10948 -0.50 R 14 4435.29320 4435.29121 1.99 ? R 15 4436.00691 4436.00668 0.23 R 16 4436.71592 4436.71629 -0.37 R 17 4437.41730 4437.42004 -2.74 ? R 18 4438.11684 4438.11794 -1.10 R 19 4438.80819 4438.81001 -1.82 R 21 4440.17577 4440.17668 -0.91 R 22 4440.85097 4440.85132 -0.35 R 23 4441.52014 4441.52018 -0.04 R 25 4442.84502 4442.84062 4.40 ? R 28 4444.77966 4444.77835 1.31 R 29 4445.41319 4445.41289 0.31 R 30 4446.04159 4446.04177 -0.18 R 31 4446.66562 4446.66503 0.59 R 33 4447.89638 4447.89475 1.63 R 34 4448.50124 4448.50125 -0.01 R 35 4449.10148 4449.10222 -0.75 R 37 4450.28856 4450.28767 0.89 R 39 4451.44988 4451.45130 -1.42 R 40 4452.02065 4452.02500 -4.35 ? 2420f<--- 0110f band centerd at 4423.85cm-1 line obs calc obs-calc R 6 4429.32121 4429.32100 0.22 R 9 4431.55614 4431.55606 0.08 R 12 4433.71747 4433.72466 -7.18 ? R 13 4434.43269 4434.43278 -0.08 R 14 4435.13181 4435.13353 -1.72 R 15 4435.82773 4435.82693 0.79 R 16 4436.50829 4436.51299 -4.70 ? R 17 4437.19305 4437.19171 1.34 R 19 4438.52650 4438.52717 -0.67 R 20 4439.18456 4439.18394 0.63 R 21 4439.83231 4439.83341 -1.10 R 23 4441.10691 4441.11053 -3.62 ? R 24 4441.73832 4441.73821 0.12 R 25 4442.35853 4442.35865 -0.11 R 26 4442.97295 4442.97186 1.08 R 27 4443.57710 4443.57788 -0.78 R 29 4444.76865 4444.76837 0.28 R 30 4445.34752 4445.35289 -5.37 ? R 31 4445.93133 4445.93027 1.06 R 32 4446.50135 4446.50055 0.80 R 33 4447.06219 4447.06374 -1.55 R 34 4447.61968 4447.61987 -0.19 R 35 4448.16767 4448.16896 -1.29 R 37 4449.24721 4449.24611 1.10 0511e<--- 0110e band centerd at 4424.24cm-1 line obs calc obs-calc P 51 4376.19852 4376.20155 -3.03 ? P 49 4378.36362 4378.36450 -0.88 P 48 4379.43704 4379.43670 0.34 P 47 4380.50339 4380.50276 0.63 P 45 4382.61647 4382.61653 -0.06 P 44 4383.66399 4383.66431 -0.32 P 42 4385.74303 4385.74178 1.26 P 41 4386.77280 4386.77153 1.27 P 40 4387.79617 4387.79535 0.82 P 39 4388.81290 4388.81326 -0.36 P 38 4389.82732 4389.82529 2.03 ? P 36 4391.83315 4391.83187 1.28 P 33 4394.79874 4394.79854 0.21 P 30 4397.71399 4397.71420 -0.21 P 29 4398.67465 4398.67492 -0.27 P 28 4399.62975 4399.63011 -0.36 P 27 4400.57943 4400.57980 -0.37 P 26 4401.52394 4401.52403 -0.09 P 25 4402.46336 4402.46282 0.54 P 24 4403.39667 4403.39621 0.46 P 23 4404.32507 4404.32424 0.83 P 22 4405.24689 4405.24692 -0.03 P 21 4406.16432 4406.16428 0.04 P 20 4407.07611 4407.07637 -0.26 P 19 4407.98389 4407.98319 0.70 P 18 4408.88480 4408.88477 0.03 P 17 4409.78100 4409.78115 -0.15 P 16 4410.67221 4410.67234 -0.13 P 15 4411.55862 4411.55836 0.26 P 14 4412.43919 4412.43924 -0.05 P 13 4413.31501 4413.31498 0.03 P 12 4414.18569 4414.18562 0.07 P 11 4415.05138 4415.05116 0.22 P 10 4415.91095 4415.91162 -0.67 P 9 4416.76681 4416.76701 -0.20 P 8 4417.61706 4417.61735 -0.29 P 7 4418.46255 4418.46263 -0.08 P 6 4419.30282 4419.30288 -0.06 P 5 4420.13866 4420.13809 0.57 P 4 4420.97159 4420.96827 3.32 ? P 3 4421.79481 4421.79342 1.39 ? P 2 4422.61323 4422.61355 -0.32 R 1 4425.84648 4425.84377 2.71 ? R 2 4426.63882 4426.63873 0.09 R 3 4427.42880 4427.42863 0.17 R 4 4428.21366 4428.21347 0.19 R 6 4429.76792 4429.76790 0.02 R 7 4430.53719 4430.53746 -0.27 R 8 4431.30199 4431.30189 0.10 R 9 4432.06118 4432.06118 0.00 R 11 4433.56398 4433.56425 -0.27 R 12 4434.30326 4434.30798 -4.72 ? R 13 4435.04635 4435.04647 -0.12 R 14 4435.77951 4435.77970 -0.19 R 15 4436.50829 4436.50764 0.65 R 16 4437.23048 4437.23026 0.22 R 17 4437.94767 4437.94753 0.14 R 18 4438.65969 4438.65942 0.27 R 19 4439.36549 4439.36590 -0.41 R 20 4440.06654 4440.06693 -0.39 R 21 4440.76246 4440.76247 -0.01 R 22 4441.45216 4441.45249 -0.33 R 23 4442.13687 4442.13696 -0.09 R 24 4442.81579 4442.81582 -0.03 R 25 4443.48901 4443.48906 -0.05 R 26 4444.15672 4444.15662 0.10 R 27 4444.81817 4444.81846 -0.29 R 28 4445.47482 4445.47454 0.28 R 29 4446.12450 4446.12483 -0.33 R 30 4446.76910 4446.76928 -0.18 R 31 4447.40758 4447.40785 -0.27 R 33 4448.66697 4448.66716 -0.19 R 34 4449.28750 4449.28782 -0.32 R 35 4449.90235 4449.90243 -0.08 R 36 4450.50979 4450.51094 -1.15 R 37 4451.11324 4451.11332 -0.08 R 38 4451.70934 4451.70951 -0.17 R 39 4452.29947 4452.29948 -0.01 R 40 4452.88333 4452.88319 0.14 R 41 4453.46036 4453.46059 -0.23 R 42 4454.03137 4454.03165 -0.28 R 43 4454.59536 4454.59632 -0.96 R 44 4455.15413 4455.15458 -0.45 R 45 4455.70607 4455.70638 -0.31 R 46 4456.24991 4456.25168 -1.78 ? R 47 4456.79036 4456.79047 -0.11 R 48 4457.32013 4457.32269 -2.56 ? R 49 4457.84928 4457.84833 0.95 R 50 4458.36784 4458.36735 0.49 R 51 4458.87910 4458.87973 -0.63 R 52 4459.38245 4459.38544 -2.99 ? 0511f<--- 0110f band centerd at 4424.24cm-1 line obs calc obs-calc P 48 4382.01086 4382.01109 -0.23 P 46 4383.93532 4383.93368 1.64 P 45 4384.88313 4384.88816 -5.03 ? P 43 4386.78438 4386.78395 0.43 P 42 4387.72489 4387.72542 -0.53 P 41 4388.65692 4388.66274 -5.82 ? P 40 4389.59498 4389.59597 -0.99 P 39 4390.52470 4390.52520 -0.50 P 38 4391.45084 4391.45050 0.34 P 36 4393.28958 4393.28962 -0.04 P 35 4394.20277 4394.20358 -0.81 P 34 4395.11574 4395.11390 1.84 P 31 4397.82379 4397.82364 0.15 P 30 4398.72003 4398.72002 0.01 P 29 4399.61355 4399.61307 0.48 P 28 4400.50255 4400.50283 -0.28 P 27 4401.38934 4401.38936 -0.02 P 26 4402.27749 4402.27271 4.78 ? P 25 4403.15278 4403.15293 -0.15 P 24 4404.02996 4404.03007 -0.11 P 23 4404.90441 4404.90416 0.25 P 22 4405.77514 4405.77525 -0.11 P 21 4406.64333 4406.64338 -0.05 P 20 4407.50860 4407.50859 0.01 P 18 4409.23057 4409.23037 0.20 P 17 4410.08717 4410.08702 0.15 P 16 4410.94133 4410.94087 0.46 P 15 4411.79144 4411.79196 -0.52 P 14 4412.64028 4412.64030 -0.02 P 13 4413.48606 4413.48593 0.13 P 12 4414.32891 4414.32887 0.04 P 11 4415.16895 4415.16913 -0.18 P 10 4416.00733 4416.00674 0.59 P 9 4416.84124 4416.84170 -0.46 P 8 4417.67572 4417.67403 1.69 ? P 7 4418.50379 4418.50375 0.04 P 6 4419.32655 4419.33086 -4.31 ? P 5 4420.15495 4420.15537 -0.42 P 4 4420.97159 4420.97729 -5.70 ? P 3 4421.79481 4421.79661 -1.80 ? P 2 4422.61323 4422.61335 -0.12 R 1 4425.84648 4425.85440 -7.92 ? R 2 4426.65789 4426.65816 -0.27 R 3 4427.45898 4427.45930 -0.32 R 4 4428.25815 4428.25782 0.34 R 5 4429.05388 4429.05368 0.20 R 6 4429.84688 4429.84689 -0.01 R 7 4430.63780 4430.63743 0.37 R 8 4431.42520 4431.42526 -0.07 R 9 4432.21038 4432.21038 0.00 R 10 4432.99293 4432.99276 0.17 R 11 4433.77293 4433.77237 0.56 R 12 4434.54917 4434.54919 -0.02 R 13 4435.32286 4435.32318 -0.32 R 14 4436.09232 4436.09432 -2.00 ? R 17 4438.38991 4438.39024 -0.34 R 18 4439.14934 4439.14960 -0.26 R 19 4439.90609 4439.90592 0.17 R 20 4440.65939 4440.65915 0.24 R 21 4441.40927 4441.40924 0.03 R 23 4442.89978 4442.89984 -0.06 R 24 4443.64005 4443.64024 -0.19 R 25 4444.37706 4444.37731 -0.25 R 26 4445.11093 4445.11098 -0.05 R 27 4445.84126 4445.84121 0.05 R 28 4446.56773 4446.56792 -0.19 R 29 4447.29067 4447.29106 -0.39 R 30 4448.01079 4448.01056 0.23 R 31 4448.72620 4448.72636 -0.16 R 32 4449.43859 4449.43838 0.21 R 33 4450.14656 4450.14656 0.00 R 34 4450.85081 4450.85082 -0.01 R 35 4451.55096 4451.55109 -0.13 R 36 4452.24744 4452.24728 0.16 R 37 4452.93893 4452.93933 -0.40 R 38 4453.62708 4453.62713 -0.05 R 39 4454.31066 4454.31062 0.04 R 40 4454.98972 4454.98970 0.02 R 41 4455.66417 4455.66429 -0.12 R 42 4456.33442 4456.33429 0.13 R 43 4457.00044 4456.99961 0.83 R 44 4457.66015 4457.66015 0.00 R 45 4458.31473 4458.31581 -1.08 R 46 4458.96615 4458.96649 -0.34 R 47 4459.61216 4459.61209 0.07 R 48 4460.25492 4460.25250 2.42 ? R 49 4460.88440 4460.88762 -3.22 ? R 50 4461.51102 4461.51732 -6.30 ? R 51 4462.14163 4462.14150 0.13 ? R 52 4462.75845 4462.76005 -1.60 ? 1002e<--- 0200e band centerd at 4427.89cm-1 line obs calc obs-calc P 40 4381.26132 4381.26220 -0.88 P 39 4382.77537 4382.77415 1.23 ? P 37 4385.74303 4385.74632 -3.29 ? P 36 4387.20549 4387.20645 -0.97 P 35 4388.65692 4388.64921 7.71 ? P 34 4390.07258 4390.07455 -1.98 P 33 4391.48574 4391.48243 3.31 P 32 4392.87319 4392.87279 0.40 P 28 4398.25723 4398.25823 -1.00 P 27 4399.56196 4399.56036 1.59 P 25 4402.11204 4402.11126 0.78 P 24 4403.35844 4403.35995 -1.51 P 23 4404.59099 4404.59074 0.25 P 22 4405.80359 4405.80360 -0.02 P 21 4406.99847 4406.99849 -0.02 P 20 4408.17519 4408.17538 -0.19 P 18 4410.47476 4410.47501 -0.25 P 17 4411.59794 4411.59769 0.25 P 16 4412.70196 4412.70223 -0.27 P 15 4413.78983 4413.78861 1.22 P 14 4414.85388 4414.85680 -2.92 P 13 4415.91096 4415.90677 4.19 ? P 12 4416.93843 4416.93851 -0.08 P 11 4417.95209 4417.95197 0.12 P 10 4418.94901 4418.94715 1.85 P 9 4419.92233 4419.92403 -1.70 P 8 4420.88275 4420.88257 0.17 P 6 4422.74596 4422.74462 1.34 P 4 4424.53436 4424.53316 1.20 P 3 4425.40076 4425.39984 0.92 R 0 4428.67935 4428.68238 -3.03 ? R 1 4429.45648 4429.45694 -0.46 R 2 4430.21313 4430.21306 0.07 R 3 4430.95297 4430.95074 2.23 R 4 4431.66918 4431.66999 -0.81 R 5 4432.36981 4432.37081 -1.00 R 6 4433.05357 4433.05319 0.38 R 7 4433.71747 4433.71716 0.32 R 8 4434.36946 4434.36270 6.76 ? R 9 4434.98915 4434.98983 -0.68 R 10 4435.60093 4435.59857 2.36 ? R 11 4436.18790 4436.18892 -1.02 R 12 4436.76239 4436.76090 1.50 R 13 4437.31876 4437.31451 4.25 ? R 14 4437.85064 4437.84979 0.86 R 15 4438.36369 4438.36673 -3.04 R 16 4438.86714 4438.86537 1.76 R 18 4439.80679 4439.80781 -1.02 R 19 4440.25073 4440.25166 -0.93 R 20 4440.67606 4440.67728 -1.22 R 21 4441.08318 4441.08471 -1.53 R 22 4441.47231 4441.47398 -1.67 R 23 4441.84501 4441.84511 -0.10 R 24 4442.19921 4442.19812 1.08 R 25 4442.53344 4442.53306 0.38 R 26 4442.84503 4442.84995 -4.92 ? R 27 4443.14852 4443.14882 -0.31 R 28 4443.42823 4443.42971 -1.48 R 29 4443.69278 4443.69265 0.13 R 30 4443.94062 4443.93768 2.94 R 32 4444.37707 4444.37414 2.93 R 33 4444.56587 4444.56565 0.22 R 34 4444.73550 4444.73939 -3.88 ? R 35 4444.89582 4444.89540 0.42 R 36 4445.03259 4445.03373 -1.14 R 37 4445.15519 4445.15441 0.78 R 38 4445.25627 4445.25749 -1.21 R 39 4445.34752 4445.34300 4.52 ? R 40 4445.41320 4445.41099 2.21 ? R 42 4445.49107 4445.49456 -3.49 ? R 44 4445.50402 4445.50855 -4.54 ? R 43 4445.50402 4445.51024 -6.22 ? 0401e<--- 0000e band centerd at 4452.12cm-1 line obs calc obs-calc P 58 4398.07747 4398.07895 -1.48 ? P 57 4399.17146 4399.17021 1.25 P 56 4400.25641 4400.25466 1.75 ? P 55 4401.33218 4401.33232 -0.14 P 54 4402.40320 4402.40322 -0.02 P 51 4405.57604 4405.57566 0.38 P 50 4406.61904 4406.61987 -0.83 P 49 4407.65748 4407.65754 -0.07 P 48 4408.68829 4408.68873 -0.44 P 47 4409.71344 4409.71349 -0.05 P 46 4410.73192 4410.73191 0.01 P 45 4411.74375 4411.74403 -0.28 P 44 4412.74951 4412.74996 -0.44 P 43 4413.74948 4413.74975 -0.27 P 42 4414.74314 4414.74349 -0.35 P 41 4415.73097 4415.73127 -0.30 P 40 4416.71304 4416.71316 -0.12 P 39 4417.68910 4417.68926 -0.16 P 38 4418.65988 4418.65965 0.23 P 37 4419.62444 4419.62442 0.02 P 36 4420.59051 4420.58366 6.85 ? P 35 4421.53770 4421.53746 0.24 P 34 4422.48607 4422.48592 0.15 P 33 4423.42945 4423.42912 0.33 P 32 4424.36722 4424.36715 0.07 P 31 4425.30029 4425.30011 0.18 P 30 4426.22827 4426.22808 0.19 P 29 4427.15126 4427.15115 0.11 P 28 4428.06945 4428.06941 0.04 P 27 4428.98317 4428.98296 0.21 P 26 4429.89189 4429.89186 0.03 P 25 4430.79619 4430.79621 -0.02 P 24 4431.69607 4431.69609 -0.02 P 23 4432.59156 4432.59158 -0.02 P 22 4433.48277 4433.48275 0.02 P 21 4434.36946 4434.36968 -0.22 P 20 4435.25239 4435.25244 -0.06 P 19 4436.13088 4436.13111 -0.23 P 18 4437.00562 4437.00575 -0.13 P 17 4437.87621 4437.87642 -0.22 P 16 4438.74317 4438.74319 -0.02 P 15 4439.60599 4439.60611 -0.12 P 14 4440.46514 4440.46524 -0.10 P 13 4441.32047 4441.32063 -0.16 P 12 4442.17232 4442.17233 -0.01 P 11 4443.02031 4443.02038 -0.06 P 10 4443.86477 4443.86482 -0.04 P 9 4444.70556 4444.70568 -0.13 P 8 4445.54286 4445.54301 -0.15 P 7 4446.37682 4446.37683 -0.01 P 6 4447.20711 4447.20716 -0.06 P 5 4448.03443 4448.03403 0.40 P 4 4448.85742 4448.85745 -0.04 P 3 4449.67735 4449.67744 -0.09 P 2 4450.49426 4450.49400 0.27 P 1 4451.30746 4451.30713 0.33 R 0 4452.92349 4452.92314 0.35 R 1 4453.72600 4453.72599 0.01 R 2 4454.52555 4454.52540 0.14 R 3 4455.32146 4455.32135 0.11 R 4 4456.11375 4456.11381 -0.06 R 5 4456.90270 4456.90277 -0.07 R 6 4457.68808 4457.68819 -0.11 R 7 4458.46987 4458.47004 -0.17 R 8 4459.24813 4459.24828 -0.15 R 9 4460.02281 4460.02288 -0.07 R 10 4460.79373 4460.79379 -0.06 R 11 4461.56079 4461.56095 -0.17 R 12 4462.32422 4462.32433 -0.11 R 13 4463.08374 4463.08386 -0.12 R 14 4463.83931 4463.83948 -0.17 R 15 4464.59102 4464.59113 -0.12 R 16 4465.33863 4465.33875 -0.12 R 17 4466.08205 4466.08227 -0.22 R 18 4466.82151 4466.82161 -0.09 R 19 4467.55665 4467.55670 -0.05 R 20 4468.28736 4468.28746 -0.10 R 21 4469.01388 4469.01381 0.07 R 22 4469.73578 4469.73567 0.11 R 23 4470.45307 4470.45296 0.12 R 24 4471.16580 4471.16558 0.22 R 25 4471.87358 4471.87344 0.13 R 26 4472.57670 4472.57646 0.23 R 27 4473.27487 4473.27455 0.33 R 28 4473.96792 4473.96759 0.32 R 29 4474.65578 4474.65552 0.27 R 30 4475.33842 4475.33821 0.21 R 31 4476.01597 4476.01558 0.39 R 32 4476.68774 4476.68753 0.20 R 33 4477.35432 4477.35397 0.35 R 34 4478.01497 4478.01478 0.19 R 35 4478.66997 4478.66988 0.09 R 36 4479.31942 4479.31916 0.26 R 37 4479.96265 4479.96253 0.12 R 38 4480.59981 4480.59989 -0.09 R 39 4481.23103 4481.23115 -0.12 R 40 4481.85618 4481.85621 -0.02 R 41 4482.47479 4482.47497 -0.18 R 42 4483.08723 4483.08736 -0.13 R 43 4483.69294 4483.69328 -0.34 R 44 4484.29224 4484.29264 -0.40 R 45 4484.88495 4484.88537 -0.41 R 46 4485.47108 4485.47138 -0.30 R 47 4486.05037 4486.05060 -0.23 R 48 4486.62288 4486.62295 -0.07 R 49 4487.18791 4487.18838 -0.47 R 50 4487.74658 4487.74682 -0.23 R 51 4488.29843 4488.29820 0.23 R 52 4488.84279 4488.84248 0.31 R 53 4489.37938 4489.37962 -0.24 R 54 4489.91051 4489.90956 0.94 R 55 4490.43302 4490.43229 0.73 R 56 4490.94796 4490.94776 0.19 R 57 4491.45696 4491.45597 0.99 R 58 4491.95668 4491.95690 -0.21 R 59 4492.45038 4492.45054 -0.16 R 60 4492.93749 4492.93690 0.59 R 61 4493.41457 4493.41600 -1.43 R 62 4493.88755 4493.88786 -0.30 R 64 4494.81215 4494.80999 2.16 ? 0421e<--- 0000e band centerd at 4461.20cm-1 line obs calc obs-calc P 52 4415.75041 4415.75217 -1.76 P 50 4417.59022 4417.59051 -0.29 P 48 4419.42641 4419.42406 2.35 ? P 47 4420.33900 4420.33902 -0.02 P 44 4423.07642 4423.07637 0.05 P 43 4423.98538 4423.98622 -0.84 P 42 4424.89745 4424.89472 2.73 ? P 41 4425.80152 4425.80184 -0.32 P 40 4426.70793 4426.70752 0.41 P 39 4427.61619 4427.61173 4.46 ? P 38 4428.51423 4428.51443 -0.20 P 37 4429.41688 4429.41557 1.31 P 36 4430.31463 4430.31510 -0.47 P 34 4432.11033 4432.10912 1.21 P 32 4433.89775 4433.89608 1.67 P 30 4435.67885 4435.67555 3.30 ? P 29 4436.56069 4436.56235 -1.66 P 26 4439.21304 4439.21029 2.75 ? P 24 4440.96462 4440.96469 -0.07 P 22 4442.70896 4442.70985 -0.90 P 21 4443.57710 4443.57885 -1.75 R 19 4476.77441 4476.76587 8.54 ? R 20 4477.51562 4477.51457 1.05 R 21 4478.26276 4478.26069 2.08 R 22 4479.00806 4479.00427 3.79 ? R 23 4479.74574 4479.74536 0.38 R 24 4480.48327 4480.48401 -0.74 R 26 4481.95486 4481.95415 0.71 R 27 4482.68698 4482.68574 1.24 R 28 4483.41492 4483.41507 -0.15 R 29 4484.14026 4484.14219 -1.93 R 31 4485.59071 4485.58997 0.74 R 32 4486.31011 4486.31073 -0.62 R 33 4487.02901 4487.02946 -0.46 R 34 4487.74658 4487.74622 0.36 R 35 4488.46001 4488.46103 -1.02 R 36 4489.17302 4489.17395 -0.93 R 37 4489.88503 4489.88501 0.02 R 38 4490.59465 4490.59425 0.40 R 39 4491.30097 4491.30172 -0.75 R 41 4492.71074 4492.71145 -0.71 R 42 4493.41457 4493.41377 0.80 R 43 4494.11552 4494.11444 1.08 R 44 4494.81214 4494.81347 -1.33 R 45 4495.51079 4495.51089 -0.10 R 46 4496.20830 4496.20671 1.59 R 47 4496.90172 4496.90094 0.78 R 48 4497.59434 4497.59359 0.75 R 50 4498.97464 4498.97415 0.49 R 51 4499.65883 4499.66204 -3.21 ? R 53 4501.03183 4501.03301 -1.18 R 54 4501.71706 4501.71602 1.04 3200e<--- 0110e band centerd at 4469.60cm-1 line obs calc obs-calc P 27 4444.15672 4444.15010 6.62 ? R 11 4478.51064 4478.51146 -0.82 R 12 4479.18570 4479.18748 -1.78 R 14 4480.50672 4480.50893 -2.21 R 15 4481.15598 4481.15442 1.56 R 16 4481.79403 4481.78980 4.23 ? R 17 4482.41542 4482.41510 0.32 R 19 4483.63733 4483.63560 1.73 R 20 4484.23263 4484.23088 1.75 R 21 4484.81805 4484.81624 1.81 R 22 4485.38920 4485.39172 -2.52 ? R 23 4485.95738 4485.95736 0.02 R 25 4487.05886 4487.05936 -0.50 R 27 4488.12408 4488.12264 1.44 R 28 4488.64113 4488.63990 1.23 R 29 4489.14712 4489.14766 -0.54 R 30 4489.64303 4489.64598 -2.95 R 31 4490.13518 4490.13491 0.27 R 32 4490.61264 4490.61454 -1.90 R 33 4491.08350 4491.08492 -1.42 R 34 4491.54622 4491.54613 0.09 R 37 4492.86964 4492.87548 -5.84 ? R 38 4493.30265 4493.30076 1.89 3200e 0110f band centerd at 4469.60cm-1 line obs calc obs-calc Q 5 4469.41849 4469.42005 -1.56 ? Q 6 4469.34519 4469.34906 -3.88 ? Q 7 4469.26072 4469.26628 -5.56 ? Q 8 4469.17390 4469.17173 2.18 ? Q 9 4469.06599 4469.06541 0.58 Q 11 4468.81928 4468.81761 1.68 ? Q 12 4468.67488 4468.67617 -1.29 Q 13 4468.52272 4468.52308 -0.36 Q 14 4468.35948 4468.35837 1.12 Q 15 4468.18500 4468.18207 2.93 ? Q 16 4467.99446 4467.99422 0.24 Q 17 4467.79102 4467.79487 -3.85 ? Q 18 4467.58339 4467.58404 -0.66 Q 19 4467.36201 4467.36180 0.21 Q 20 4467.12759 4467.12818 -0.59 Q 21 4466.88488 4466.88323 1.65 Q 22 4466.62612 4466.62702 -0.90 2201e<--- 0200e band centerd at 4549.28cm-1 line obs calc obs-calc P 51 4496.54470 4496.54842 -3.72 ? P 49 4499.08269 4499.07898 3.71 ? P 47 4501.56979 4501.56957 0.22 P 46 4502.80003 4502.79993 0.10 P 45 4504.02030 4504.02037 -0.07 P 44 4505.23087 4505.23090 -0.03 P 43 4506.43131 4506.43157 -0.26 P 42 4507.62177 4507.62240 -0.63 P 41 4508.80287 4508.80343 -0.56 P 40 4509.97464 4509.97470 -0.06 P 39 4511.13760 4511.13624 1.36 P 38 4512.28894 4512.28809 0.85 P 37 4513.43025 4513.43029 -0.04 P 36 4514.56271 4514.56290 -0.19 P 35 4515.68674 4515.68594 0.81 P 34 4516.79947 4516.79946 0.01 P 33 4517.90335 4517.90350 -0.15 P 32 4518.99819 4518.99812 0.07 P 31 4520.08333 4520.08335 -0.02 P 30 4521.15924 4521.15923 0.01 P 29 4522.22588 4522.22582 0.06 P 28 4523.28315 4523.28316 -0.01 P 27 4524.33142 4524.33129 0.14 P 26 4525.36873 4525.37024 -1.52 P 25 4526.39845 4526.40008 -1.63 P 24 4527.42083 4527.42083 0.00 P 23 4528.43243 4528.43254 -0.11 P 22 4529.43532 4529.43525 0.07 P 21 4530.42903 4530.42900 0.03 P 20 4531.41370 4531.41381 -0.11 P 19 4532.38975 4532.38974 0.01 P 18 4533.35653 4533.35681 -0.28 P 17 4534.31492 4534.31506 -0.14 P 16 4535.26414 4535.26452 -0.38 P 15 4536.20516 4536.20521 -0.05 P 14 4537.13719 4537.13717 0.02 P 13 4538.06056 4538.06042 0.14 P 12 4538.97442 4538.97498 -0.56 P 11 4539.88084 4539.88088 -0.04 P 10 4540.77812 4540.77814 -0.02 P 9 4541.66665 4541.66677 -0.12 P 8 4542.54698 4542.54679 0.19 P 7 4543.41790 4543.41822 -0.32 P 6 4544.28086 4544.28106 -0.20 P 5 4545.13662 4545.13532 1.30 P 4 4545.98118 4545.98101 0.17 P 3 4546.81269 4546.81813 -5.44 ? P 2 4547.64712 4547.64669 0.43 P 1 4548.46653 4548.46668 -0.15 R 0 4550.08190 4550.08096 0.94 R 1 4550.87514 4550.87523 -0.09 R 2 4551.66121 4551.66091 0.31 R 3 4552.43656 4552.43798 -1.42 R 4 4553.20733 4553.20643 0.90 R 5 4553.96643 4553.96625 0.18 R 6 4554.71757 4554.71742 0.15 R 7 4555.45977 4555.45990 -0.13 R 8 4556.19378 4556.19369 0.09 R 9 4556.91780 4556.91875 -0.95 R 10 4557.63514 4557.63505 0.09 R 11 4558.34249 4558.34257 -0.08 R 12 4559.04119 4559.04127 -0.08 R 13 4559.73112 4559.73112 0.01 R 14 4560.41202 4560.41208 -0.06 R 15 4561.08392 4561.08411 -0.19 R 16 4561.74707 4561.74718 -0.11 R 17 4562.40108 4562.40124 -0.16 R 18 4563.04643 4563.04624 0.19 R 19 4563.68213 4563.68216 -0.03 R 20 4564.30808 4564.30893 -0.85 R 21 4564.92735 4564.92652 0.83 R 22 4565.53555 4565.53486 0.69 R 23 4566.13382 4566.13392 -0.11 R 24 4566.72385 4566.72365 0.20 R 25 4567.30409 4567.30399 0.10 R 26 4567.87613 4567.87488 1.25 R 27 4568.43640 4568.43629 0.11 R 28 4568.98825 4568.98814 0.11 R 29 4569.53091 4569.53040 0.51 R 30 4570.06360 4570.06301 0.59 R 31 4570.58587 4570.58591 -0.04 R 32 4571.09276 4571.09904 -6.28 ? R 33 4571.60308 4571.60237 0.71 R 34 4572.09593 4572.09583 0.10 R 35 4572.57814 4572.57937 -1.23 R 36 4573.05319 4573.05294 0.25 R 37 4573.51686 4573.51650 0.36 R 38 4573.97030 4573.96998 0.32 R 39 4574.41343 4574.41335 0.08 R 40 4574.84470 4574.84656 -1.86 R 41 4575.26896 4575.26956 -0.60 R 42 4575.67923 4575.68231 -3.08 ? R 43 4576.08427 4576.08477 -0.50 R 44 4576.47637 4576.47690 -0.53 R 45 4576.86027 4576.85868 1.60 R 47 4577.60059 4577.59100 9.59 ? R 49 4578.27315 4578.28154 -8.39 ? 2221e<--- 0220e band centerd at 4550.06cm-1 line obs calc obs-calc P 53 4495.78966 4495.78584 3.82 ? P 51 4498.23245 4498.23299 -0.54 P 50 4499.44735 4499.44503 2.31 ? P 49 4500.65033 4500.64943 0.91 P 48 4501.84889 4501.84618 2.72 ? P 47 4503.03578 4503.03530 0.48 P 46 4504.21706 4504.21680 0.26 P 45 4505.39048 4505.39069 -0.21 P 44 4506.55707 4506.55696 0.11 P 43 4507.71589 4507.71562 0.27 P 42 4508.86511 4508.86665 -1.54 P 41 4510.00341 4510.01006 -6.65 ? P 40 4511.13761 4511.14582 -8.22 ? P 38 4513.39739 4513.39438 3.01 ? P 36 4515.61297 4515.61221 0.76 P 35 4516.71007 4516.70955 0.52 P 34 4517.79930 4517.79914 0.16 P 33 4518.88105 4518.88097 0.08 P 32 4519.95527 4519.95501 0.26 P 31 4521.02214 4521.02124 0.91 P 30 4522.07998 4522.07962 0.36 P 29 4523.13028 4523.13014 0.14 P 28 4524.17361 4524.17276 0.85 P 27 4525.20767 4525.20746 0.20 P 26 4526.23457 4526.23421 0.35 P 25 4527.25356 4527.25299 0.57 P 24 4528.26398 4528.26376 0.22 P 23 4529.26677 4529.26650 0.27 P 22 4530.26156 4530.26118 0.39 P 21 4531.24892 4531.24777 1.15 P 20 4532.22054 4532.22625 -5.71 ? P 19 4533.19236 4533.19659 -4.23 ? P 18 4534.15570 4534.15876 -3.06 ? P 17 4535.11066 4535.11274 -2.08 P 16 4536.05714 4536.05851 -1.36 P 15 4536.99506 4536.99603 -0.98 P 14 4537.92507 4537.92530 -0.24 P 13 4538.84594 4538.84628 -0.35 P 12 4539.75904 4539.75896 0.08 P 11 4540.66353 4540.66332 0.21 P 10 4541.55874 4541.55934 -0.60 P 9 4542.44741 4542.44700 0.41 P 7 4544.19843 4544.19719 1.24 P 6 4545.06017 4545.05969 0.48 P 5 4545.91428 4545.91378 0.50 P 4 4546.76038 4546.75944 0.94 R 2 4552.43656 4552.44271 -6.15 ? R 3 4553.21991 4553.22080 -0.90 R 4 4553.99101 4553.99045 0.57 R 5 4554.75256 4554.75165 0.91 R 6 4555.50479 4555.50441 0.38 R 7 4556.24891 4556.24874 0.18 R 9 4557.71198 4557.71214 -0.16 R 10 4558.43106 4558.43123 -0.17 R 11 4559.14134 4559.14193 -0.60 R 12 4559.84365 4559.84426 -0.60 R 13 4560.53632 4560.53822 -1.90 R 14 4561.22155 4561.22384 -2.29 ? R 15 4561.89873 4561.90113 -2.40 ? R 16 4562.56611 4562.57011 -4.00 ? R 17 4563.22526 4563.23079 -5.54 ? R 18 4563.88318 4563.88320 -0.03 R 19 4564.52782 4564.52736 0.46 R 20 4565.16333 4565.16328 0.05 R 21 4565.79093 4565.79099 -0.06 R 22 4566.41076 4566.41051 0.25 R 23 4567.02198 4567.02186 0.12 R 25 4568.22002 4568.22014 -0.12 R 27 4569.38576 4569.38600 -0.23 R 28 4569.95625 4569.95683 -0.57 R 29 4570.51926 4570.51961 -0.36 R 30 4571.07454 4571.07439 0.16 R 31 4571.62059 4571.62116 -0.56 R 32 4572.15902 4572.15995 -0.93 R 34 4573.21285 4573.21366 -0.81 R 36 4574.23660 4574.23565 0.95 R 38 4575.21891 4575.22603 -7.12 ? R 39 4575.70357 4575.70939 -5.82 ? R 40 4576.18371 4576.18488 -1.17 R 41 4576.64775 4576.65249 -4.74 ? R 42 4577.10661 4577.11224 -5.63 ? R 43 4577.55902 4577.56411 -5.09 ? R 44 4578.00361 4578.00810 -4.49 ? R 45 4578.43973 4578.44422 -4.49 ? R 46 4578.87090 4578.87244 -1.54 ? 2221f<--- 0220e band centerd at 4550.06cm-1 line obs calc obs-calc Q 2 4550.03299 4550.03295 -0.03 Q 3 4550.00766 4550.00753 -0.13 Q 4 4549.97362 4549.97365 0.04 Q 5 4549.93393 4549.93133 -2.59 ? Q 6 4549.88006 4549.88060 0.53 Q 7 4549.82182 4549.82146 -0.36 Q 8 4549.75403 4549.75397 -0.06 Q 9 4549.67822 4549.67813 -0.09 Q 10 4549.59390 4549.59400 0.10 Q 11 4549.50459 4549.50162 -2.97 ? Q 12 4549.39799 4549.40101 3.02 ? Q 14 4549.17007 4549.17537 5.30 ? 2221f<--- 0220f band centerd at 4550.06cm-1 line obs calc obs-calc P 52 4496.57752 4496.57049 7.04 ? P 51 4497.82642 4497.81912 7.30 ? P 50 4499.05963 4499.05899 0.64 P 49 4500.29006 4500.29011 -0.04 P 48 4501.51254 4501.51247 0.07 P 47 4502.72763 4502.72609 1.54 P 46 4503.93042 4503.93096 -0.54 P 45 4505.12776 4505.12710 0.66 P 44 4506.31413 4506.31451 -0.38 P 43 4507.49343 4507.49319 0.24 P 42 4508.66266 4508.66316 -0.50 P 41 4509.82346 4509.82443 -0.97 P 40 4510.97513 4510.97700 -1.87 P 39 4512.11371 4512.12087 -7.17 ? P 38 4513.26166 4513.25608 5.58 ? P 37 4514.38484 4514.38261 2.23 P 36 4515.50185 4515.50048 1.37 P 35 4516.61308 4516.60971 3.36 ? P 34 4517.71060 4517.71030 0.30 P 33 4518.80535 4518.80227 3.08 ? P 32 4519.88648 4519.88562 0.87 P 31 4520.96009 4520.96037 -0.28 P 30 4522.02616 4522.02652 -0.36 P 29 4523.08451 4523.08409 0.42 P 28 4524.13500 4524.13309 1.91 ? P 27 4525.17283 4525.17353 -0.70 P 26 4526.20481 4526.20542 -0.60 P 25 4527.22766 4527.22876 -1.10 P 24 4528.24293 4528.24358 -0.64 P 23 4529.24935 4529.24987 -0.52 P 22 4530.24763 4530.24766 -0.03 P 21 4531.23823 4531.23694 1.29 P 20 4532.22054 4532.21772 2.82 ? P 19 4533.19236 4533.19002 2.33 ? P 18 4534.15570 4534.15385 1.85 ? P 17 4535.11066 4535.10920 1.46 P 16 4536.05714 4536.05608 1.06 P 15 4536.99506 4536.99451 0.55 P 14 4537.92507 4537.92449 0.58 P 13 4538.84594 4538.84602 -0.08 P 12 4539.75904 4539.75910 -0.06 P 11 4540.66353 4540.66375 -0.22 P 10 4541.55874 4541.55996 -1.22 P 9 4542.44741 4542.44774 -0.33 P 7 4544.19843 4544.19801 0.42 P 6 4545.06017 4545.06050 -0.34 P 5 4545.91428 4545.91457 -0.29 P 4 4546.76038 4546.76020 0.18 R 2 4552.43656 4552.44345 -6.89 ? R 3 4553.21991 4553.22155 -1.64 R 4 4553.99101 4553.99118 -0.17 R 5 4554.75256 4554.75234 0.22 R 6 4555.50479 4555.50503 -0.24 R 7 4556.24891 4556.24922 -0.30 R 9 4557.71198 4557.71209 -0.11 R 10 4558.43106 4558.43075 0.31 R 11 4559.14134 4559.14088 0.45 R 12 4559.84365 4559.84247 1.19 R 13 4560.53632 4560.53550 0.82 R 14 4561.22155 4561.21996 1.59 ? R 15 4561.89873 4561.89583 2.90 ? R 16 4562.56611 4562.56311 3.00 ? R 17 4563.22526 4563.22177 3.49 ? R 18 4563.87230 4563.87180 0.50 R 19 4564.51308 4564.51319 -0.11 R 20 4565.14549 4565.14592 -0.44 R 21 4565.76984 4565.76998 -0.14 R 22 4566.38477 4566.38534 -0.56 R 23 4566.99312 4566.99198 1.13 R 24 4567.58926 4567.58990 -0.63 R 25 4568.17868 4568.17907 -0.39 R 26 4568.75915 4568.75947 -0.32 R 27 4569.33091 4569.33109 -0.18 R 28 4569.89288 4569.89391 -1.03 R 29 4570.44722 4570.44790 -0.68 R 30 4570.99356 4570.99306 0.50 R 31 4571.52987 4571.52935 0.52 R 32 4572.05751 4572.05676 0.75 R 33 4572.57814 4572.57528 2.86 ? R 38 4575.03233 4575.03375 -1.42 R 39 4575.49764 4575.49848 -0.85 R 40 4575.95466 4575.95420 0.46 R 41 4576.40099 4576.40087 0.13 R 42 4576.83838 4576.83848 -0.10 R 43 4577.26405 4577.26701 -2.96 ? R 44 4577.68430 4577.68646 -2.16 ? R 48 4579.27411 4579.27304 1.07 R 50 4580.00991 4580.01144 -1.53 R 51 4580.36655 4580.36688 -0.33 ? 3001e<--- 1000e band centerd at 4560.02cm-1 line obs calc obs-calc P 49 4510.30261 4510.30237 0.24 P 48 4511.53008 4511.53380 -3.73 ? P 46 4513.97084 4513.96814 2.70 ? P 45 4515.17101 4515.17111 -0.10 P 44 4516.36166 4516.36465 -3.00 ? P 43 4517.54812 4517.54881 -0.69 P 42 4518.72332 4518.72362 -0.30 P 41 4519.88648 4519.88911 -2.63 ? P 40 4521.04516 4521.04532 -0.16 P 39 4522.19273 4522.19228 0.45 P 38 4523.33028 4523.33003 0.25 P 37 4524.45878 4524.45859 0.19 P 36 4525.57791 4525.57802 -0.11 P 35 4526.68857 4526.68833 0.24 P 34 4527.78892 4527.78956 -0.64 P 32 4529.96480 4529.96492 -0.12 P 31 4531.03926 4531.03911 0.15 P 30 4532.10448 4532.10435 0.13 P 29 4533.15751 4533.16067 -3.16 ? P 28 4534.20871 4534.20810 0.61 P 27 4535.24776 4535.24666 1.10 P 26 4536.27663 4536.27640 0.23 P 25 4537.29807 4537.29732 0.75 P 24 4538.30915 4538.30947 -0.32 P 23 4539.31284 4539.31286 -0.02 P 22 4540.30740 4540.30752 -0.12 P 21 4541.29329 4541.29347 -0.18 P 20 4542.27076 4542.27074 0.02 P 19 4543.23984 4543.23935 0.49 P 18 4544.19842 4544.19932 -0.90 P 17 4545.15037 4545.15066 -0.29 P 16 4546.09332 4546.09340 -0.08 P 15 4547.02761 4547.02755 0.06 P 14 4547.94948 4547.95312 -3.64 ? P 13 4548.87030 4548.87014 0.16 P 12 4549.77865 4549.77862 0.03 P 11 4550.67866 4550.67857 0.09 P 10 4551.57006 4551.56999 0.07 P 9 4552.44908 4552.45291 -3.83 ? P 7 4554.19379 4554.19323 0.56 P 6 4555.04992 4555.05066 -0.74 P 5 4555.89947 4555.89959 -0.13 P 3 4557.57275 4557.57203 0.73 P 2 4558.39508 4558.39552 -0.44 P 1 4559.21195 4559.21053 1.42 ? R 0 4560.81532 4560.81509 0.23 R 1 4561.60404 4561.60464 -0.60 R 3 4563.15839 4563.15822 0.17 R 4 4563.92517 4563.92224 2.93 ? R 5 4564.67805 4564.67773 0.32 R 6 4565.42482 4565.42468 0.14 R 7 4566.16278 4566.16308 -0.30 R 8 4566.89382 4566.89290 0.92 R 9 4567.61586 4567.61415 1.71 ? R 10 4568.32680 4568.32679 0.01 R 11 4569.03062 4569.03082 -0.20 R 12 4569.72607 4569.72620 -0.13 R 13 4570.41228 4570.41293 -0.65 R 14 4571.09276 4571.09097 1.79 ? R 16 4572.42084 4572.42091 -0.07 R 17 4573.07292 4573.07276 0.16 R 18 4573.71587 4573.71582 0.05 R 19 4574.35001 4574.35007 -0.06 R 20 4574.97521 4574.97549 -0.28 R 21 4575.59198 4575.59203 -0.05 R 22 4576.19990 4576.19967 0.23 R 23 4576.79822 4576.79837 -0.15 R 24 4577.38801 4577.38811 -0.10 R 25 4577.96867 4577.96885 -0.18 R 26 4578.54015 4578.54056 -0.41 R 27 4579.10311 4579.10319 -0.08 R 28 4579.65669 4579.65671 -0.02 R 29 4580.20148 4580.20109 0.39 R 30 4580.73506 4580.73629 -1.23 R 31 4581.26247 4581.26227 0.21 R 32 4581.77862 4581.77898 -0.36 R 33 4582.28645 4582.28640 0.05 R 34 4582.78420 4582.78448 -0.28 R 35 4583.27352 4583.27317 0.35 R 36 4583.75149 4583.75245 -0.96 R 37 4584.22297 4584.22227 0.70 R 38 4584.68343 4584.68258 0.85 R 39 4585.13343 4585.13334 0.09 R 40 4585.57549 4585.57452 0.97 R 41 4586.00567 4586.00607 -0.40 R 42 4586.42738 4586.42795 -0.57 R 43 4586.84651 4586.84012 6.39 ? R 45 4587.63517 4587.63514 0.03 R 47 4588.38650 4588.39081 -4.31 ? 2111e<--- 0110e band centerd at 4567.22cm-1 line obs calc obs-calc P 2 4565.58904 4565.58966 -0.62 R 1 4568.81386 4568.81173 2.13 ? P 3 4564.76143 4564.76138 0.05 P 4 4563.92517 4563.92400 1.17 ? R 2 4569.59612 4569.59446 1.66 ? P 5 4563.08033 4563.07753 2.80 ? R 3 4570.36854 4570.36807 0.47 R 4 4571.13263 4571.13255 0.08 P 6 4562.22363 4562.22196 1.67 ? P 7 4561.35766 4561.35730 0.36 R 5 4571.88792 4571.88790 0.02 R 6 4572.63478 4572.63410 0.68 P 8 4560.48363 4560.48355 0.08 R 7 4573.37128 4573.37114 0.14 P 9 4559.60071 4559.60070 0.01 R 8 4574.09897 4574.09903 -0.06 P 10 4558.70874 4558.70876 -0.02 R 9 4574.81772 4574.81774 -0.02 R 10 4575.52701 4575.52727 -0.26 P 12 4556.89751 4556.89759 -0.08 R 11 4576.22759 4576.22761 -0.03 P 13 4555.97833 4555.97835 -0.02 P 14 4555.04992 4555.05001 -0.09 R 12 4576.91861 4576.91875 -0.14 R 13 4577.60059 4577.60067 -0.09 P 15 4554.11243 4554.11257 -0.14 R 14 4578.27315 4578.27337 -0.22 P 16 4553.16590 4553.16601 -0.11 P 17 4552.21023 4552.21034 -0.11 R 15 4578.93724 4578.93683 0.41 R 16 4579.59092 4579.59103 -0.11 P 18 4551.24539 4551.24554 -0.15 P 19 4550.27145 4550.27162 -0.17 R 17 4580.23571 4580.23597 -0.26 R 18 4580.87140 4580.87162 -0.23 P 20 4549.28848 4549.28857 -0.09 R 19 4581.49778 4581.49798 -0.21 P 21 4548.29633 4548.29637 -0.04 R 20 4582.11488 4582.11503 -0.15 P 22 4547.29495 4547.29502 -0.07 P 23 4546.28443 4546.28452 -0.09 R 21 4582.72247 4582.72276 -0.29 R 22 4583.32112 4583.32114 -0.02 P 24 4545.26478 4545.26486 -0.08 P 25 4544.23600 4544.23602 -0.02 R 23 4583.91011 4583.91015 -0.05 R 24 4584.48978 4584.48980 -0.02 P 26 4543.19798 4543.19800 -0.02 R 25 4585.06003 4585.06005 -0.02 P 27 4542.15343 4542.15079 2.64 ? R 26 4585.62078 4585.62088 -0.10 P 28 4541.09437 4541.09438 -0.01 P 29 4540.02882 4540.02875 0.07 R 27 4586.17239 4586.17229 0.10 R 28 4586.71435 4586.71425 0.11 P 30 4538.95394 4538.95390 0.04 R 29 4587.24816 4587.24673 1.43 ? P 31 4537.86988 4537.86982 0.06 P 32 4536.77669 4536.77650 0.19 R 30 4587.76997 4587.76974 0.23 P 33 4535.67418 4535.67392 0.26 R 31 4588.28358 4588.28323 0.35 R 32 4588.78759 4588.78720 0.39 P 34 4534.56248 4534.56207 0.41 R 33 4589.28209 4589.28162 0.47 P 35 4533.44142 4533.44094 0.48 R 34 4589.76718 4589.76648 0.70 P 36 4532.31117 4532.31052 0.65 R 35 4590.24284 4590.24175 1.09 P 37 4531.17179 4531.17080 0.99 P 38 4530.02333 4530.02175 1.58 ? R 36 4590.71343 4590.70741 6.02 ? R 37 4591.16889 4591.16344 5.45 ? P 39 4528.86902 4528.86338 5.64 ? R 38 4591.60619 4591.60983 -3.64 ? P 40 4527.69193 4527.69566 -3.73 ? R 39 4592.04532 4592.04654 -1.22 P 41 4526.51715 4526.51859 -1.44 P 42 4525.33144 4525.33215 -0.71 R 40 4592.47297 4592.47356 -0.59 P 43 4524.13500 4524.13632 -1.32 R 41 4592.89044 4592.89087 -0.43 P 44 4522.93112 4522.93110 0.02 R 43 4593.69629 4593.69626 0.03 P 45 4521.71631 4521.71647 -0.17 P 46 4520.49318 4520.49242 0.76 R 44 4594.08335 4594.08431 -0.96 R 45 4594.46250 4594.46256 -0.06 P 47 4519.25879 4519.25894 -0.15 P 48 4518.01602 4518.01600 0.02 R 46 4594.83096 4594.83099 -0.03 P 49 4516.76350 4516.76361 -0.11 R 47 4595.18963 4595.18958 0.05 R 48 4595.53855 4595.53831 0.24 P 50 4515.50185 4515.50174 0.11 R 49 4595.87735 4595.87716 0.19 P 51 4514.23050 4514.23039 0.11 P 52 4512.94950 4512.94953 -0.03 R 50 4596.20594 4596.20612 -0.18 R 51 4596.52534 4596.52515 0.19 P 53 4511.65922 4511.65917 0.05 P 54 4510.35944 4510.35929 0.15 R 53 4597.13345 4597.13338 0.07 P 55 4509.05037 4509.04987 0.50 R 54 4597.42267 4597.42254 0.13 P 56 4507.73072 4507.73091 -0.19 R 55 4597.70168 4597.70171 -0.03 P 57 4506.40259 4506.40240 0.19 R 56 4597.97320 4597.97086 2.34 ? P 58 4505.06486 4505.06432 0.54 P 59 4503.71723 4503.71667 0.56 R 58 4598.47909 4598.47905 0.04 P 60 4502.35855 4502.35943 -0.88 P 61 4500.99261 4500.99261 0.00 R 59 4598.71949 4598.71805 1.44 ? P 62 4499.61702 4499.61618 0.84 R 60 4598.94647 4598.94698 -0.51 P 63 4498.23244 4498.23015 2.29 ? R 61 4599.16597 4599.16581 0.16 P 64 4496.83411 4496.83451 -0.40 R 62 4599.37431 4599.37454 -0.23 P 65 4495.42924 4495.42925 -0.01 2111e<--- 0110f band centerd at 4567.22cm-1 line obs calc obs-calc Q 1 4567.20945 4567.20948 -0.03 ? Q 2 4567.18577 4567.18824 -2.47 ? Q 3 4567.15634 4567.15637 -0.03 ? Q 4 4567.11421 4567.11388 0.33 Q 5 4567.06053 4567.06077 -0.24 Q 6 4566.99311 4566.99705 -3.94 ? Q 8 4566.83765 4566.83778 -0.13 Q 9 4566.73887 4566.74224 -3.37 ? Q 10 4566.63600 4566.63609 -0.10 Q 11 4566.51933 4566.51936 -0.03 Q 13 4566.25426 4566.25414 0.12 Q 14 4566.10604 4566.10567 0.37 Q 15 4565.94633 4565.94663 -0.31 2111f<--- 0110e band centerd at 4567.22cm-1 line obs calc obs-cal c Q 1 4567.20945 4567.21212 -2.67 ? Q 2 4567.20945 4567.19979 9.66 ? Q 3 4567.18577 4567.18130 4.47 ? Q 4 4567.15634 4567.15663 -0.29 Q 5 4567.12579 4567.12579 0.00 Q 6 4567.08897 4567.08877 0.20 Q 7 4567.04838 4567.04556 2.83 ? Q 8 4566.99311 4566.99615 -3.04 ? Q 11 4566.81100 4566.81064 0.36 Q 12 4566.73887 4566.73634 2.53 ? Q 13 4566.65605 4566.65577 0.28 Q 14 4566.56862 4566.56894 -0.31 Q 15 4566.47526 4566.47581 -0.55 Q 17 4566.27092 4566.27061 0.32 Q 18 4566.16278 4566.15849 4.29 ? 2111f<--- 0110f band centerd at 4567.22cm-1 line obs calc obs-calc P 62 4502.16886 4502.15842 10.44 # P 61 4503.46055 4503.45401 6.54 # P 60 4504.74419 4504.74122 2.97 # P 59 4506.02062 4506.02006 0.56 P 58 4507.29065 4507.29054 0.11 P 57 4508.55287 4508.55267 0.20 P 56 4509.80661 4509.80646 0.14 P 55 4511.05135 4511.05194 -0.58 P 54 4512.28895 4512.28911 -0.16 P 53 4513.51778 4513.51798 -0.20 P 52 4514.73828 4514.73858 -0.30 P 51 4515.95050 4515.95091 -0.42 P 50 4517.15414 4517.15500 -0.86 P 49 4518.35040 4518.35086 -0.47 P 48 4519.53803 4519.53852 -0.48 P 47 4520.71668 4520.71797 -1.30 # P 46 4521.88685 4521.88925 -2.41 # P 45 4523.04826 4523.05238 -4.12 # P 44 4524.19305 4524.20736 -14.31 # P 43 4525.36873 4525.35423 14.50 # P 42 4526.49841 4526.49299 5.42 # P 41 4527.62696 4527.62367 3.29 # P 40 4528.74864 4528.74628 2.36 # P 39 4529.86264 4529.86085 1.79 P 38 4530.96859 4530.96739 1.20 P 37 4532.06692 4532.06592 0.99 P 36 4533.15752 4533.15647 1.05 P 35 4534.23946 4534.23903 0.42 P 34 4535.31386 4535.31365 0.22 P 33 4536.38031 4536.38033 -0.01 P 32 4537.43909 4537.43908 0.00 P 31 4538.48976 4538.48994 -0.18 P 30 4539.53262 4539.53291 -0.29 P 29 4540.56762 4540.56802 -0.39 P 28 4541.59485 4541.59527 -0.41 P 27 4542.61422 4542.61468 -0.46 P 26 4543.62577 4543.62627 -0.50 P 25 4544.62960 4544.63006 -0.46 P 24 4545.62548 4545.62605 -0.57 P 23 4546.61377 4546.61427 -0.50 P 22 4547.59425 4547.59471 -0.47 P 21 4548.56700 4548.56741 -0.41 P 20 4549.53195 4549.53236 -0.42 P 19 4550.48926 4550.48959 -0.33 P 18 4551.43876 4551.43909 -0.34 P 17 4552.38063 4552.38089 -0.26 P 16 4553.31501 4553.31499 0.03 P 15 4554.24135 4554.24139 -0.05 P 14 4555.16015 4555.16011 0.03 P 13 4556.07123 4556.07116 0.07 P 12 4556.97501 4556.97454 0.47 P 11 4557.87064 4557.87025 0.40 P 10 4558.75870 4558.75830 0.40 P 9 4559.63922 4559.63870 0.52 P 8 4560.51203 4560.51145 0.58 P 7 4561.37701 4561.37655 0.47 P 6 4562.23310 4562.23400 -0.90 P 5 4563.08034 4563.08381 -3.47 ? P 4 4563.92517 4563.92597 -0.79 P 3 4564.76144 4564.76048 0.96 P 2 4565.58904 4565.58735 1.70 ? R 1 4568.81386 4568.81827 -4.41 ? R 2 4569.60710 4569.60684 0.25 R 3 4570.38828 4570.38774 0.54 R 4 4571.16169 4571.16096 0.73 R 5 4571.92714 4571.92648 0.66 R 7 4573.43489 4573.43443 0.46 R 8 4574.17723 4574.17683 0.40 R 9 4574.91175 4574.91150 0.25 R 10 4575.63855 4575.63843 0.13 R 11 4576.35754 4576.35760 -0.06 R 12 4577.06894 4577.06900 -0.05 R 13 4577.77249 4577.77261 -0.13 R 14 4578.46821 4578.46843 -0.22 R 15 4579.15617 4579.15643 -0.26 R 17 4580.50846 4580.50893 -0.47 R 18 4581.17287 4581.17338 -0.51 R 19 4581.82938 4581.82995 -0.57 R 20 4582.47812 4582.47861 -0.49 R 21 4583.11876 4583.11935 -0.59 R 22 4583.75150 4583.75214 -0.65 R 23 4584.37641 4584.37697 -0.55 R 24 4584.99318 4584.99380 -0.62 R 25 4585.60251 4585.60263 -0.11 R 26 4586.20295 4586.20342 -0.47 R 27 4586.79580 4586.79615 -0.35 R 28 4587.38056 4587.38081 -0.25 R 29 4587.95722 4587.95736 -0.14 R 30 4588.52578 4588.52578 0.00 R 31 4589.08619 4589.08605 0.14 R 32 4589.63836 4589.63813 0.23 R 33 4590.18254 4590.18202 0.52 R 34 4590.71343 4590.71767 -4.24 ? R 35 4591.24602 4591.24506 0.96 R 36 4591.76557 4591.76418 1.39 R 37 4592.27673 4592.27498 1.75 R 38 4592.77994 4592.77745 2.49 # R 39 4593.27538 4593.27156 3.83 # R 40 4593.76254 4593.75727 5.27 # R 41 4594.24828 4594.23457 13.71 # R 42 4594.68991 4594.70343 -13.52 # R 43 4595.15993 4595.16382 -3.90 # R 44 4595.61365 4595.61572 -2.07 # R 45 4596.05811 4596.05909 -0.99 # R 46 4596.49338 4596.49392 -0.54 R 47 4596.91989 4596.92017 -0.28 R 48 4597.33751 4597.33782 -0.32 R 49 4597.74660 4597.74685 -0.25 R 51 4598.53880 4598.53894 -0.14 R 52 4598.92124 4598.92194 -0.70 R 53 4599.29545 4599.29623 -0.78 R 54 4599.66231 4599.66177 0.54 R 55 4600.01862 4600.01855 0.07 R 56 4600.36759 4600.36654 1.05 R 58 4601.03484 4601.03608 -1.24 # R 60 4601.68193 4601.67023 11.70 # 1201e<--- 0000e band centerd at 4585.67cm-1 line obs calc obs-calc P 70 4508.37283 4508.43572 -62.90 # P 69 4509.78994 4509.84929 -59.35 # P 68 4511.19660 4511.25357 -56.97 # P 67 4512.59112 4512.64855 -57.43 # P 66 4513.97085 4514.03421 -63.36 # P 65 4515.33019 4515.41055 -80.36 # P 63 4518.19639 4518.13524 61.15 # P 62 4519.50371 4519.48359 20.12 # P 61 4520.83080 4520.82261 8.20 # P 60 4522.15573 4522.15230 3.44 # P 59 4523.47407 4523.47267 1.40 P 58 4524.78412 4524.78373 0.39 P 57 4526.08536 4526.08549 -0.12 P 56 4527.37766 4527.37796 -0.29 P 55 4528.66093 4528.66115 -0.23 P 54 4529.93501 4529.93509 -0.09 P 53 4531.19982 4531.19979 0.03 P 52 4532.45528 4532.45527 0.01 P 51 4533.70184 4533.70154 0.29 P 50 4534.93856 4534.93864 -0.09 P 49 4536.16664 4536.16658 0.05 P 48 4537.38521 4537.38539 -0.18 P 47 4538.59469 4538.59509 -0.40 P 46 4539.79476 4539.79571 -0.95 P 45 4540.98494 4540.98727 -2.34 # P 44 4542.16488 4542.16981 -4.93 # P 43 4543.31130 4543.34334 -32.05 # P 42 4544.51647 4544.50791 8.57 # P 41 4545.66776 4545.66352 4.24 # P 40 4546.81317 4546.81023 2.94 # P 39 4547.95029 4547.94804 2.24 # P 38 4549.07874 4549.07700 1.74 P 37 4550.19851 4550.19714 1.37 P 36 4551.30957 4551.30848 1.10 P 35 4552.41194 4552.41105 0.90 P 34 4553.50547 4553.50488 0.59 P 33 4554.59042 4554.59000 0.42 P 32 4555.66666 4555.66644 0.22 P 31 4556.73410 4556.73423 -0.14 P 30 4557.79384 4557.79340 0.44 P 29 4558.84343 4558.84397 -0.54 P 28 4559.88542 4559.88598 -0.56 P 27 4560.91955 4560.91944 0.11 P 26 4561.94457 4561.94439 0.18 P 25 4562.95977 4562.96085 -1.08 P 24 4563.96882 4563.96885 -0.02 P 23 4564.96750 4564.96840 -0.90 P 22 4565.95916 4565.95954 -0.38 P 21 4566.94164 4566.94228 -0.64 P 20 4567.91682 4567.91664 0.17 P 19 4568.88209 4568.88266 -0.57 P 18 4569.84008 4569.84034 -0.26 P 17 4570.78867 4570.78971 -1.04 P 16 4571.73080 4571.73077 0.02 P 15 4572.66236 4572.66356 -1.21 P 14 4573.58836 4573.58808 0.28 P 13 4574.50448 4574.50435 0.12 P 12 4575.41245 4575.41238 0.07 P 11 4576.31251 4576.31219 0.33 P 10 4577.20424 4577.20377 0.47 P 9 4578.08693 4578.08715 -0.22 P 8 4578.96326 4578.96233 0.93 P 7 4579.83041 4579.82932 1.10 P 6 4580.68848 4580.68812 0.36 P 5 4581.53901 4581.53873 0.28 P 4 4582.38182 4582.38117 0.65 P 3 4583.21625 4583.21543 0.83 P 2 4584.04235 4584.04150 0.85 P 1 4584.85989 4584.85940 0.49 R 0 4586.47144 4586.47065 0.79 R 1 4587.26477 4587.26398 0.78 R 2 4588.04986 4588.04912 0.73 R 3 4588.82666 4588.82605 0.60 R 4 4589.59531 4589.59477 0.55 R 5 4590.35540 4590.35526 0.15 R 6 4591.10786 4591.10751 0.36 R 7 4591.85138 4591.85151 -0.13 R 8 4592.58727 4592.58724 0.03 R 9 4593.31412 4593.31469 -0.57 R 10 4594.03376 4594.03384 -0.08 R 11 4594.74394 4594.74467 -0.73 R 12 4595.44673 4595.44717 -0.44 R 13 4596.14024 4596.14130 -1.06 R 14 4596.82665 4596.82706 -0.41 R 15 4597.50303 4597.50441 -1.39 R 16 4598.17187 4598.17334 -1.47 R 17 4598.83332 4598.83381 -0.49 R 18 4599.48470 4599.48581 -1.11 R 19 4600.12897 4600.12929 -0.33 R 20 4600.76278 4600.76425 -1.47 R 21 4601.38925 4601.39064 -1.38 R 22 4602.00847 4602.00843 0.04 R 23 4602.61766 4602.61760 0.06 R 24 4603.21715 4603.21811 -0.96 R 25 4603.81005 4603.80993 0.12 R 26 4604.39232 4604.39303 -0.71 R 27 4604.96770 4604.96737 0.33 R 28 4605.53315 4605.53292 0.23 R 29 4606.08971 4606.08964 0.07 R 30 4606.63793 4606.63750 0.42 R 31 4607.17659 4607.17646 0.12 R 32 4607.70687 4607.70649 0.38 R 33 4608.22854 4608.22755 0.99 R 34 4608.74079 4608.73960 1.19 R 35 4609.24386 4609.24260 1.26 R 36 4609.73821 4609.73652 1.70 R 37 4610.22353 4610.22132 2.22 # R 38 4610.69991 4610.69696 2.95 # R 39 4611.16781 4611.16341 4.40 # R 40 4611.62935 4611.62062 8.73 # R 41 4612.03661 4612.06857 -31.97 # R 42 4612.50243 4612.50721 -4.78 # R 43 4612.93427 4612.93652 -2.25 # R 44 4613.35518 4613.35645 -1.27 R 45 4613.76630 4613.76697 -0.67 R 46 4614.16781 4614.16804 -0.23 R 47 4614.55967 4614.55964 0.03 R 48 4614.94141 4614.94172 -0.31 R 49 4615.31401 4615.31427 -0.25 R 50 4615.67692 4615.67724 -0.32 R 51 4616.03069 4616.03061 0.08 R 52 4616.37398 4616.37436 -0.38 R 53 4616.70749 4616.70845 -0.96 R 54 4617.03228 4617.03286 -0.58 R 55 4617.34700 4617.34756 -0.56 R 56 4617.65298 4617.65254 0.44 R 57 4617.94830 4617.94777 0.53 R 58 4618.23614 4618.23324 2.89 # R 59 4618.51642 4618.50893 7.48 # R 60 4618.79403 4618.77483 19.20 # R 61 4619.09091 4619.03092 59.99 # R 63 4619.43232 4619.51366 -81.33 # R 64 4619.67538 4619.74029 -64.91 # R 65 4619.89798 4619.95709 -59.11 # R 66 4620.10479 4620.16407 -59.28 # R 67 4620.29966 4620.36123 -61.57 # 1221e<--- 0000e band centerd at 4600.05cm-1 line obs calc obs-calc P 58 4541.62560 4541.62662 -1.02 P 57 4542.82058 4542.81894 1.64 P 56 4544.00652 4544.00522 1.30 P 55 4545.18592 4545.18545 0.47 P 54 4546.36005 4546.35959 0.45 P 53 4547.52758 4547.52765 -0.07 P 52 4548.69022 4548.68959 0.63 P 51 4549.84504 4549.84539 -0.36 P 50 4550.99449 4550.99505 -0.55 P 49 4552.13872 4552.13852 0.20 P 48 4553.27754 4553.27579 1.75 P 47 4554.40552 4554.40684 -1.32 P 46 4555.53181 4555.53163 0.18 P 45 4556.65019 4556.65015 0.04 P 42 4559.96734 4559.96778 -0.44 P 41 4561.06006 4561.06092 -0.86 P 40 4562.14694 4562.14765 -0.71 P 39 4563.22526 4563.22794 -2.68 ? P 38 4564.30809 4564.30175 6.34 ? P 37 4565.36861 4565.36907 -0.46 P 36 4566.42903 4566.42986 -0.83 P 35 4567.48371 4567.48409 -0.38 P 34 4568.53179 4568.53173 0.06 P 33 4569.57338 4569.57276 0.63 P 32 4570.60716 4570.60714 0.02 P 31 4571.63462 4571.63486 -0.23 P 29 4573.67096 4573.67015 0.81 P 28 4574.67771 4574.67768 0.03 P 27 4575.67923 4575.67842 0.81 P 26 4576.67223 4576.67235 -0.12 P 25 4577.65841 4577.65945 -1.04 P 24 4578.64020 4578.63968 0.52 P 22 4580.58007 4580.57946 0.60 P 19 4583.43534 4583.43705 -1.71 P 17 4585.30604 4585.30713 -1.09 P 15 4587.14882 4587.14902 -0.20 P 13 4588.96307 4588.96258 0.49 R 16 4612.70799 4612.70860 -0.62 R 17 4613.38733 4613.38821 -0.88 R 19 4614.72582 4614.72598 -0.16 R 20 4615.38611 4615.38417 1.94 R 22 4616.68074 4616.67927 1.48 R 23 4617.31710 4617.31620 0.91 R 24 4617.94830 4617.94607 2.23 ? R 25 4618.56955 4618.56891 0.64 R 26 4619.18453 4619.18473 -0.20 R 27 4619.79335 4619.79355 -0.20 R 28 4620.39550 4620.39539 0.11 R 29 4620.98687 4620.99027 -3.40 ? R 30 4621.57793 4621.57821 -0.27 R 31 4622.15920 4622.15923 -0.02 R 32 4622.73388 4622.73335 0.54 R 33 4623.30042 4623.30059 -0.17 R 35 4624.41475 4624.41453 0.22 R 36 4624.96130 4624.96126 0.03 R 37 4625.50043 4625.50121 -0.78 R 38 4626.03448 4626.03438 0.10 R 39 4626.56060 4626.56080 -0.21 R 40 4627.07583 4627.08049 -4.66 ? R 41 4627.59343 4627.59348 -0.05 R 43 4628.59891 4628.59939 -0.49 R 44 4629.09105 4629.09237 -1.31 R 45 4629.58094 4629.57871 2.23 R 46 4630.06040 4630.05844 1.96 R 47 4630.53105 4630.53157 -0.52 R 48 4630.99558 4630.99813 -2.55 ? R 49 4631.45846 4631.45812 0.35 R 50 4631.91036 4631.91156 -1.21 R 51 4632.35825 4632.35847 -0.23 R 52 4632.79766 4632.79886 -1.20 R 53 4633.23340 4633.23274 0.66 R 54 4633.65923 4633.66013 -0.89 R 56 4634.49442 4634.49543 -1.01 3001e<--- 1000e band centerd at 4642.06cm-1 line obs calc obs-calc P 55 4580.33877 4580.33708 1.69 ? P 52 4584.56949 4584.56853 0.96 P 51 4585.95817 4585.95870 -0.53 P 50 4587.33738 4587.33857 -1.19 P 49 4588.70953 4588.70809 1.44 P 48 4590.06723 4590.06716 0.07 P 47 4591.41527 4591.41573 -0.46 P 46 4592.75395 4592.75372 0.23 P 45 4594.08335 4594.08107 2.28 ? P 44 4595.39947 4595.39771 1.76 P 43 4596.70312 4596.70358 -0.46 P 42 4597.99843 4597.99862 -0.19 P 41 4599.28297 4599.28277 0.20 P 40 4600.55578 4600.55597 -0.19 P 39 4601.81804 4601.81818 -0.14 P 38 4603.06914 4603.06933 -0.19 P 37 4604.30932 4604.30938 -0.06 P 35 4606.75597 4606.75597 0.00 P 34 4607.95543 4607.96242 -6.99 ? P 33 4609.15747 4609.15757 -0.10 P 32 4610.34165 4610.34140 0.25 P 31 4611.51389 4611.51384 0.05 P 30 4612.67481 4612.67488 -0.07 P 29 4613.82443 4613.82446 -0.03 P 28 4614.96216 4614.96255 -0.39 P 27 4616.08775 4616.08911 -1.36 P 26 4617.20422 4617.20411 0.11 P 25 4618.30770 4618.30753 0.17 P 24 4619.39936 4619.39932 0.04 P 23 4620.47906 4620.47945 -0.39 P 22 4621.54796 4621.54791 0.05 P 21 4622.60471 4622.60465 0.06 P 20 4623.64974 4623.64966 0.08 P 19 4624.68297 4624.68291 0.06 P 18 4625.70436 4625.70438 -0.02 P 17 4626.71368 4626.71403 -0.35 P 16 4627.71183 4627.71186 -0.03 P 15 4628.69839 4628.69784 0.55 P 14 4629.67190 4629.67195 -0.05 P 13 4630.63404 4630.63418 -0.14 P 12 4631.58490 4631.58450 0.40 P 11 4632.52291 4632.52290 0.01 P 10 4633.44927 4633.44937 -0.10 P 9 4634.36338 4634.36389 -0.51 P 8 4635.26651 4635.26645 0.06 P 7 4636.15546 4636.15703 -1.57 ? P 6 4637.03617 4637.03563 0.54 P 5 4637.90466 4637.90224 2.42 ? P 4 4638.75670 4638.75685 -0.15 P 3 4639.59829 4639.59944 -1.15 P 2 4640.43029 4640.43002 0.27 P 1 4641.24834 4641.24857 -0.23 R 0 4642.84954 4642.84959 -0.05 R 1 4643.63232 4643.63205 0.27 R 2 4644.40258 4644.40248 0.10 R 3 4645.16142 4645.16086 0.56 R 5 4646.64132 4646.64153 -0.21 R 6 4647.36370 4647.36381 -0.11 R 8 4648.77238 4648.77228 0.10 R 9 4649.45848 4649.45848 -0.01 R 10 4650.13255 4650.13267 -0.12 R 11 4650.79485 4650.79485 0.00 R 12 4651.44500 4651.44503 -0.03 R 13 4652.08313 4652.08322 -0.09 R 14 4652.70934 4652.70944 -0.10 R 15 4653.32361 4653.32368 -0.07 R 16 4653.92633 4653.92597 0.36 R 17 4654.51643 4654.51632 0.11 R 18 4655.09509 4655.09474 0.35 R 19 4655.66129 4655.66125 0.04 R 20 4656.21655 4656.21587 0.68 R 21 4656.75853 4656.75862 -0.09 R 22 4657.28731 4657.28952 -2.21 ? R 23 4657.80860 4657.80858 0.02 R 24 4658.31600 4658.31583 0.17 R 25 4658.81146 4658.81130 0.16 R 26 4659.29523 4659.29500 0.23 R 27 4659.76685 4659.76697 -0.12 R 30 4661.11310 4661.11277 0.34 R 31 4661.53945 4661.53809 1.36 ? R 32 4661.95234 4661.95184 0.50 R 34 4662.74475 4662.74474 0.02 R 35 4663.12387 4663.12396 -0.09 R 36 4663.49127 4663.49176 -0.49 R 38 4664.19317 4664.19323 -0.06 R 39 4664.52627 4664.52700 -0.73 R 40 4664.85274 4664.84952 3.22 ? R 41 4665.16122 4665.16084 0.38 R 43 4665.74743 4665.75008 -2.65 ? R 44 4666.02846 4666.02811 0.35 R 45 4666.29532 4666.29515 0.17 R 46 4666.55013 4666.55127 -1.14 R 47 4666.79648 4666.79653 -0.05 R 48 4667.03109 4667.03099 0.10 R 49 4667.25669 4667.25472 1.97 ? R 51 4667.66992 4667.67024 -0.32 R 52 4667.86220 4667.86218 0.02 3001e<--- 0200e band centerd at 4669.94cm-1 line obs calc obs-calc P 47 4617.44928 4617.44873 0.56 P 46 4618.86798 4618.86814 -0.17 P 45 4620.27285 4620.27450 -1.65 P 44 4621.66831 4621.66780 0.50 P 43 4623.04822 4623.04805 0.18 P 42 4624.41475 4624.41522 -0.47 P 41 4625.76929 4625.76932 -0.03 P 40 4627.11037 4627.11034 0.03 P 39 4628.44092 4628.43828 2.64 ? P 38 4629.75276 4629.75313 -0.37 P 37 4631.05476 4631.05488 -0.12 P 36 4632.34389 4632.34353 0.35 P 34 4634.88211 4634.88148 0.63 P 33 4636.13086 4636.13077 0.09 P 32 4637.36692 4637.36693 -0.01 P 31 4638.58989 4638.58994 -0.05 P 30 4639.79992 4639.79980 0.12 P 29 4640.99657 4640.99650 0.07 P 28 4642.17668 4642.18003 -3.35 ? P 27 4643.34857 4643.35038 -1.82 P 26 4644.50748 4644.50755 -0.07 P 25 4645.65152 4645.65152 0.00 P 24 4646.78255 4646.78229 0.25 P 23 4647.90015 4647.89985 0.30 P 22 4649.00429 4649.00419 0.10 P 21 4650.09397 4650.09529 -1.32 P 20 4651.17372 4651.17316 0.57 P 19 4652.23791 4652.23778 0.14 P 18 4653.28918 4653.28914 0.04 P 17 4654.32745 4654.32724 0.21 P 16 4655.35204 4655.35206 -0.02 P 15 4656.36395 4656.36360 0.34 P 14 4657.36267 4657.36186 0.81 P 13 4658.34722 4658.34681 0.41 P 12 4659.31823 4659.31846 -0.23 P 11 4660.27578 4660.27680 -1.02 P 10 4661.22253 4661.22181 0.72 P 9 4662.15319 4662.15350 -0.31 P 8 4663.07169 4663.07185 -0.16 P 7 4663.97629 4663.97685 -0.56 P 6 4664.86837 4664.86851 -0.14 P 5 4665.74744 4665.74681 0.63 ? P 4 4666.61304 4666.61175 1.29 P 2 4668.30226 4668.30151 0.75 P 1 4669.12624 4669.12632 -0.08 R 0 4670.73545 4670.73578 -0.33 R 1 4671.52030 4671.52041 -0.11 R 2 4672.29157 4672.29164 -0.08 R 4 4673.79364 4673.79389 -0.25 R 5 4674.52499 4674.52489 0.10 R 6 4675.24214 4675.24247 -0.33 R 7 4675.94648 4675.94663 -0.15 R 9 4677.31442 4677.31466 -0.24 R 10 4677.97843 4677.97853 -0.09 R 11 4678.62863 4678.62896 -0.33 R 12 4679.26619 4679.26595 0.24 R 13 4679.88894 4679.88951 -0.57 R 14 4680.49973 4680.49962 0.11 R 15 4681.09824 4681.09628 1.95 ? R 16 4681.67960 4681.67950 0.10 R 18 4682.80568 4682.80559 0.09 R 19 4683.34856 4683.34845 0.10 R 20 4683.87764 4683.87787 -0.23 R 21 4684.39420 4684.39382 0.37 R 22 4684.89646 4684.89632 0.14 R 23 4685.38579 4685.38537 0.42 R 24 4685.86157 4685.86096 0.61 R 25 4686.32342 4686.32308 0.34 R 26 4686.77055 4686.77175 -1.20 R 27 4687.20761 4687.20696 0.65 R 28 4687.62893 4687.62871 0.22 R 29 4688.03564 4688.03699 -1.35 R 30 4688.43207 4688.43182 0.25 R 31 4688.81097 4688.81318 -2.21 ? R 32 4689.18168 4689.18107 0.61 R 33 4689.53405 4689.53550 -1.45 ? R 39 4691.37991 4691.37924 0.66 R 40 4691.64253 4691.63938 3.15 ? R 41 4691.88594 4691.88604 -0.09 R 44 4692.54556 4692.54511 0.45 2001e<--- 0000e band centerd at 4679.92cm-1 line obs calc obs-calc P 1 4679.10893 4679.10839 0.54 R 0 4680.71541 4680.71494 0.46 P 2 4678.28634 4678.28580 0.54 R 1 4681.49936 4681.49890 0.47 P 3 4677.45085 4677.45034 0.51 P 4 4676.60246 4676.60202 0.44 R 2 4682.27045 4682.26997 0.48 P 5 4675.74124 4675.74084 0.40 R 3 4683.02851 4683.02816 0.35 R 4 4683.77372 4683.77345 0.27 P 6 4674.86717 4674.86680 0.37 P 7 4673.98022 4673.97992 0.30 R 5 4684.50617 4684.50586 0.32 R 6 4685.22558 4685.22537 0.21 P 8 4673.08044 4673.08019 0.25 R 7 4685.93214 4685.93199 0.15 P 9 4672.16773 4672.16763 0.10 R 8 4686.62575 4686.62571 0.04 P 10 4671.24234 4671.24224 0.10 R 9 4687.30650 4687.30654 -0.04 P 11 4670.30407 4670.30404 0.04 R 10 4687.97436 4687.97448 -0.12 P 12 4669.35302 4669.35302 0.00 R 11 4688.62936 4688.62952 -0.16 P 13 4668.38912 4668.38920 -0.08 P 14 4667.41245 4667.41258 -0.13 R 12 4689.27141 4689.27167 -0.26 R 13 4689.90066 4689.90092 -0.27 P 15 4666.42303 4666.42318 -0.15 R 14 4690.51696 4690.51729 -0.33 P 16 4665.42080 4665.42101 -0.21 P 17 4664.40583 4664.40607 -0.24 R 15 4691.12036 4691.12078 -0.42 R 16 4691.71100 4691.71138 -0.37 P 18 4663.37809 4663.37838 -0.29 P 19 4662.33772 4662.33794 -0.22 R 17 4692.28869 4692.28909 -0.40 R 18 4692.85353 4692.85394 -0.40 P 20 4661.28448 4661.28478 -0.30 R 19 4693.40552 4693.40591 -0.39 P 21 4660.21859 4660.21889 -0.30 R 20 4693.94470 4693.94501 -0.31 P 22 4659.14002 4659.14030 -0.28 P 23 4658.04876 4658.04902 -0.27 R 21 4694.47089 4694.47126 -0.37 R 22 4694.98431 4694.98465 -0.34 P 24 4656.94481 4656.94506 -0.26 P 25 4655.82819 4655.82844 -0.25 R 23 4695.48498 4695.48519 -0.21 R 24 4695.97256 4695.97289 -0.33 P 26 4654.69896 4654.69917 -0.21 R 25 4696.44752 4696.44776 -0.24 P 27 4653.55702 4653.55727 -0.26 R 26 4696.90958 4696.90980 -0.22 P 28 4652.40252 4652.40275 -0.23 P 29 4651.23539 4651.23563 -0.24 R 27 4697.35884 4697.35903 -0.19 R 28 4697.79528 4697.79545 -0.17 P 30 4650.05573 4650.05593 -0.20 R 29 4698.21893 4698.21908 -0.15 P 31 4648.86351 4648.86367 -0.17 P 32 4647.65873 4647.65886 -0.13 R 30 4698.62981 4698.62992 -0.11 P 33 4646.44143 4646.44153 -0.10 R 31 4699.02793 4699.02799 -0.06 R 32 4699.41306 4699.41330 -0.24 P 34 4645.21163 4645.21169 -0.06 R 33 4699.78581 4699.78587 -0.06 P 35 4643.96936 4643.96936 -0.01 R 34 4700.14589 4700.14570 0.19 P 36 4642.71463 4642.71458 0.05 R 35 4700.49283 4700.49281 0.02 P 37 4641.44744 4641.44735 0.09 P 38 4640.16783 4640.16771 0.12 R 36 4700.82726 4700.82722 0.04 R 37 4701.14906 4701.14894 0.12 P 39 4638.87588 4638.87567 0.21 R 38 4701.45806 4701.45800 0.06 P 40 4637.57151 4637.57127 0.24 R 39 4701.75453 4701.75440 0.13 P 41 4636.25482 4636.25452 0.30 P 42 4634.92570 4634.92546 0.24 R 40 4702.03834 4702.03818 0.17 P 43 4633.58446 4633.58411 0.35 R 41 4702.30953 4702.30934 0.20 R 42 4702.56806 4702.56790 0.15 P 44 4632.23090 4632.23050 0.40 R 43 4702.81415 4702.81390 0.25 P 45 4630.86513 4630.86466 0.47 P 46 4629.48717 4629.48662 0.55 R 44 4703.04754 4703.04736 0.18 R 45 4703.26849 4703.26829 0.21 P 47 4628.09694 4628.09641 0.52 P 48 4626.69465 4626.69407 0.58 R 46 4703.47655 4703.47672 -0.17 P 49 4625.28013 4625.27963 0.50 R 47 4703.67321 4703.67268 0.53 R 48 4703.85636 4703.85619 0.16 P 50 4623.85369 4623.85311 0.58 R 49 4704.02750 4704.02729 0.21 P 51 4622.41513 4622.41457 0.56 P 52 4620.96406 4620.96403 0.03 R 50 4704.18590 4704.18600 -0.11 R 51 4704.33143 4704.33236 -0.93 P 53 4619.50147 4619.50153 -0.07 R 52 4704.46627 4704.46639 -0.12 P 54 4618.02696 4618.02712 -0.16 R 53 4704.58779 4704.58812 -0.34 P 55 4616.54101 4616.54083 0.19 R 54 4704.69744 4704.69760 -0.16 P 56 4615.04259 4615.04270 -0.11 R 55 4704.79452 4704.79486 -0.33 P 57 4613.53286 4613.53278 0.08 R 56 4704.87946 4704.87993 -0.47 P 58 4612.01090 4612.01111 -0.21 R 57 4704.95248 4704.95285 -0.37 P 59 4610.47796 4610.47774 0.22 R 58 4705.01374 4705.01367 0.07 P 60 4608.93255 4608.93272 -0.17 R 59 4705.05931 4705.06242 -3.11 ? P 61 4607.37608 4607.37609 -0.02 R 60 4705.09899 4705.09915 -0.15 P 62 4605.81161 4605.80790 3.71 ? R 61 4705.12529 4705.12390 1.39 ? P 63 4604.22811 4604.22821 -0.10 R 63 4705.13551 4705.13764 -2.14 P 65 4601.03484 4601.03454 0.30 R 64 4705.12529 4705.12674 -1.45 ? P 66 4599.42083 4599.42066 0.17 R 65 4705.09899 4705.10405 -5.05 ? P 67 4597.79561 4597.79550 0.11 P 69 4594.51156 4594.51159 -0.02 P 70 4592.85311 4592.85295 0.16 P 72 4589.50300 4589.50265 0.35 P 73 4587.81164 4587.81113 0.51 P 74 4586.11024 4586.10878 1.46 ? 2221e<--- 0220e band centerd at 4680.07cm-1 line obs calc obs-calc P 52 4622.00722 4622.00752 -0.29 P 50 4624.83328 4624.83399 -0.71 P 49 4626.22865 4626.22970 -1.05 P 47 4628.98787 4628.98595 1.92 P 46 4630.34712 4630.34645 0.67 P 45 4631.69602 4631.69518 0.84 P 44 4633.03420 4633.03212 2.08 ? P 42 4635.67087 4635.67056 0.31 P 41 4636.97304 4636.97204 1.00 P 40 4638.26211 4638.26167 0.44 P 39 4639.53704 4639.53944 -2.40 ? P 38 4640.80535 4640.80534 0.01 P 37 4642.05977 4642.05937 0.41 P 36 4643.30002 4643.30151 -1.48 P 35 4644.53143 4644.53175 -0.32 P 34 4645.74976 4645.75009 -0.33 P 33 4646.95611 4646.95652 -0.41 P 32 4648.15034 4648.15104 -0.70 P 31 4649.33320 4649.33364 -0.44 P 30 4650.50283 4650.50432 -1.49 P 27 4653.94486 4653.94475 0.11 P 26 4655.06873 4655.06769 1.04 P 25 4656.18141 4656.17868 2.73 ? P 23 4658.36662 4658.36484 1.78 P 22 4659.44163 4659.43999 1.64 P 21 4660.50425 4660.50320 1.05 P 20 4661.55506 4661.55445 0.61 P 19 4662.59425 4662.59375 0.50 P 18 4663.62136 4663.62109 0.27 P 17 4664.63657 4664.63648 0.08 P 16 4665.63981 4665.63991 -0.11 P 15 4666.63121 4666.63139 -0.18 P 14 4667.61065 4667.61090 -0.25 P 13 4668.57816 4668.57845 -0.29 P 12 4669.53382 4669.53403 -0.21 P 11 4670.47744 4670.47766 -0.22 P 10 4671.40907 4671.40932 -0.25 P 9 4672.32893 4672.32901 -0.08 P 8 4673.23655 4673.23673 -0.19 P 7 4674.13239 4674.13248 -0.09 P 6 4675.01631 4675.01627 0.04 P 5 4675.88798 4675.88807 -0.09 P 4 4676.74793 4676.74790 0.03 P 3 4677.59589 4677.59576 0.14 R 1 4681.64909 4681.65525 -6.16 ? R 2 4682.43164 4682.43118 0.46 R 3 4683.19514 4683.19510 0.04 R 4 4683.94713 4683.94703 0.11 R 5 4684.68686 4684.68694 -0.09 R 6 4685.41450 4685.41485 -0.35 R 7 4686.13045 4686.13074 -0.29 R 8 4686.83440 4686.83462 -0.22 R 9 4687.52605 4687.52647 -0.42 R 10 4688.20551 4688.20630 -0.79 R 13 4690.17320 4690.17357 -0.37 R 17 4692.62870 4692.62796 0.75 R 18 4693.21106 4693.21141 -0.35 R 19 4693.78251 4693.78279 -0.27 R 20 4694.34199 4694.34210 -0.11 R 21 4694.88945 4694.88933 0.12 R 22 4695.42524 4695.42448 0.76 R 25 4696.95745 4696.95743 0.02 R 26 4697.44555 4697.44422 1.33 ? R 27 4697.92048 4697.91892 1.56 ? R 28 4698.38207 4698.38152 0.55 R 29 4698.83189 4698.83202 -0.13 R 30 4699.26947 4699.27041 -0.95 R 31 4699.69718 4699.69671 0.48 R 34 4700.90203 4700.90296 -0.93 R 35 4701.27923 4701.28083 -1.61 R 36 4701.64517 4701.64661 -1.44 R 37 4702.00160 4702.00029 1.31 R 39 4702.66830 4702.67137 -3.07 ? R 42 4703.58298 4703.58739 -4.41 ? R 44 4704.13142 4704.13775 -6.34 ? R 46 4704.63839 4704.63996 -1.56 ? R 47 4704.87929 4704.87303 6.26 ? R 48 4705.09899 4705.09411 4.89 ? R 50 4705.49792 4705.50033 -2.41 ? 2221f<--- 0220e band centerd at 4680.07cm-1 line obs calc obs-calc Q 2 4680.03171 4680.03166 -0.05 Q 3 4679.99562 4679.99563 0.01 Q 4 4679.94753 4679.94759 0.06 Q 5 4679.88894 4679.88755 -1.39 ? Q 6 4679.81556 4679.81550 -0.06 Q 7 4679.73147 4679.73144 -0.03 Q 8 4679.63519 4679.63539 0.20 Q 9 4679.52747 4679.52733 -0.14 Q 10 4679.40341 4679.40728 3.87 ? Q 14 4678.80719 4678.80719 0.01 2221f<--- 0220f band centerd at 4680.07cm-1 line obs calc obs-calc P 50 4624.96130 4624.96675 -5.45 ? P 47 4629.09105 4629.09503 -3.98 ? P 46 4630.45162 4630.44797 3.65 ? P 43 4634.44044 4634.43747 2.97 ? P 41 4637.03617 4637.03938 -3.21 ? P 40 4638.32299 4638.32302 -0.03 P 39 4639.59829 4639.59509 3.20 ? P 38 4640.85535 4640.85561 -0.26 P 37 4642.10417 4642.10457 -0.39 P 36 4643.34857 4643.34194 6.62 ? P 35 4644.56751 4644.56774 -0.23 P 34 4645.77940 4645.78194 -2.54 ? P 33 4646.98476 4646.98454 0.22 P 32 4648.17612 4648.17553 0.59 P 31 4649.35587 4649.35488 0.99 P 30 4650.52310 4650.52259 0.50 P 29 4651.67896 4651.67865 0.30 P 28 4652.82123 4652.82304 -1.81 ? P 27 4653.95710 4653.95574 1.36 P 26 4655.07675 4655.07675 0.01 P 25 4656.18141 4656.18603 -4.62 ? P 24 4657.28731 4657.28359 3.72 ? P 23 4658.36662 4658.36940 -2.78 ? P 22 4659.44163 4659.44345 -1.81 P 21 4660.50425 4660.50571 -1.47 P 20 4661.55506 4661.55619 -1.12 P 19 4662.59425 4662.59485 -0.60 P 18 4663.62136 4663.62169 -0.33 P 17 4664.63657 4664.63670 -0.13 P 16 4665.63981 4665.63984 -0.03 P 15 4666.63121 4666.63112 0.09 P 14 4667.61065 4667.61052 0.14 P 13 4668.57816 4668.57801 0.14 P 12 4669.53382 4669.53361 0.22 P 11 4670.47744 4670.47727 0.16 P 10 4671.40907 4671.40901 0.06 P 9 4672.32893 4672.32880 0.12 P 8 4673.23655 4673.23664 -0.09 P 7 4674.13239 4674.13251 -0.12 P 6 4675.01631 4675.01641 -0.10 P 5 4675.88798 4675.88833 -0.35 P 4 4676.74793 4676.74825 -0.32 P 3 4677.59589 4677.59618 -0.29 R 1 4681.64909 4681.65566 -6.57 ? R 2 4682.43164 4682.43150 0.14 R 3 4683.19514 4683.19531 -0.17 R 4 4683.94713 4683.94709 0.04 R 5 4684.68686 4684.68684 0.01 R 6 4685.41450 4685.41457 -0.07 R 7 4686.13045 4686.13028 0.18 R 8 4686.83440 4686.83396 0.44 R 9 4687.52605 4687.52561 0.44 R 10 4688.20551 4688.20525 0.26 R 13 4690.17320 4690.17210 1.10 R 17 4692.62870 4692.62660 2.11 ? R 18 4693.21106 4693.21027 0.79 R 19 4693.78251 4693.78197 0.54 R 20 4694.34199 4694.34171 0.27 R 21 4694.88945 4694.88950 -0.05 R 22 4695.42524 4695.42535 -0.10 R 25 4696.95745 4696.96128 -3.84 ? R 26 4697.44555 4697.44942 -3.88 ? R 27 4697.92048 4697.92565 -5.17 ? R 29 4698.84258 4698.84242 0.16 R 30 4699.28317 4699.28296 0.21 R 33 4700.53133 4700.53331 -1.98 R 34 4700.92564 4700.92634 -0.70 R 35 4701.30755 4701.30750 0.04 R 36 4701.67716 4701.67680 0.37 R 38 4702.37993 4702.37977 0.16 R 39 4702.71421 4702.71344 0.77 R 43 4703.93431 4703.92927 5.04 ? R 45 4704.46565 4704.46574 -0.09 R 46 4704.71928 4704.71606 3.22 ? R 48 4705.17670 4705.18080 -4.10 ? 2111e<--- 0110e band centerd at 4681.40cm-1 line obs calc obs-calc P 69 4596.52535 4596.52600 -0.65 P 67 4599.78576 4599.78632 -0.57 P 65 4603.00191 4603.00138 0.53 P 64 4604.59215 4604.59183 0.32 P 63 4606.17061 4606.17083 -0.22 P 61 4609.29119 4609.29436 -3.17 ? P 60 4610.83863 4610.83881 -0.18 P 59 4612.37210 4612.37167 0.43 P 57 4615.40238 4615.40248 -0.09 P 55 4618.38605 4618.38650 -0.46 P 54 4619.86098 4619.86090 0.08 P 53 4621.32362 4621.32350 0.12 P 52 4622.77310 4622.77428 -1.18 P 51 4624.21315 4624.21322 -0.07 P 50 4625.64029 4625.64028 0.01 P 49 4627.05540 4627.05543 -0.03 P 48 4628.45842 4628.45865 -0.24 P 47 4629.84948 4629.84991 -0.44 P 46 4631.22925 4631.22920 0.06 P 45 4632.59660 4632.59647 0.14 P 44 4633.95166 4633.95171 -0.05 P 43 4635.29486 4635.29489 -0.03 P 42 4636.62577 4636.62600 -0.23 P 41 4637.94467 4637.94500 -0.33 P 40 4639.25156 4639.25188 -0.32 P 39 4640.54711 4640.54662 0.49 P 38 4641.82920 4641.82920 0.00 P 37 4643.09956 4643.09959 -0.03 P 36 4644.35758 4644.35778 -0.20 P 35 4645.60351 4645.60375 -0.24 P 34 4646.83743 4646.83747 -0.05 P 33 4648.05910 4648.05894 0.16 P 32 4649.26802 4649.26814 -0.12 P 31 4650.46503 4650.46505 -0.02 P 30 4651.64956 4651.64965 -0.09 P 29 4652.82204 4652.82192 0.12 P 28 4653.98185 4653.98186 -0.01 P 27 4655.12947 4655.12945 0.02 P 26 4656.26461 4656.26467 -0.06 P 25 4657.38751 4657.38751 0.00 P 24 4658.49793 4658.49796 -0.02 P 23 4659.59597 4659.59600 -0.03 P 22 4660.68130 4660.68162 -0.32 P 21 4661.75482 4661.75482 0.00 P 20 4662.81561 4662.81557 0.05 P 19 4663.86398 4663.86386 0.12 P 18 4664.89974 4664.89970 0.04 P 17 4665.92306 4665.92306 0.00 P 16 4666.93390 4666.93394 -0.03 P 15 4667.93237 4667.93232 0.05 P 14 4668.91821 4668.91820 0.01 P 13 4669.89163 4669.89157 0.06 P 12 4670.85294 4670.85242 0.53 P 11 4671.80183 4671.80073 1.09 P 10 4672.73946 4672.73652 2.94 ? P 9 4673.66274 4673.65976 2.98 ? P 8 4674.57217 4674.57045 1.72 ? P 7 4675.46903 4675.46858 0.45 P 6 4676.35374 4676.35415 -0.41 P 5 4677.22626 4677.22715 -0.89 P 4 4678.08635 4678.08757 -1.22 P 3 4678.93415 4678.93542 -1.27 P 2 4679.76967 4679.77068 -1.01 R 1 4682.98879 4682.98577 3.02 ? R 4 4685.26557 4685.26474 0.82 R 5 4685.99953 4685.99918 0.35 R 6 4686.72115 4686.72100 0.15 R 7 4687.43048 4687.43020 0.28 R 8 4688.12696 4688.12679 0.17 R 9 4688.81097 4688.81076 0.21 R 10 4689.48226 4689.48210 0.16 R 11 4690.14098 4690.14083 0.15 R 12 4690.78704 4690.78694 0.10 R 13 4691.42066 4691.42043 0.24 R 14 4692.04111 4692.04130 -0.19 R 15 4692.64954 4692.64955 -0.01 R 16 4693.24518 4693.24519 -0.01 R 17 4693.82828 4693.82821 0.07 R 18 4694.39868 4694.39863 0.05 R 19 4694.95702 4694.95643 0.59 R 21 4696.03425 4696.03423 0.02 R 22 4696.55422 4696.55424 -0.01 R 23 4697.06162 4697.06164 -0.02 R 24 4697.55645 4697.55647 -0.01 R 25 4698.03876 4698.03871 0.05 R 26 4698.50840 4698.50837 0.03 R 27 4698.96561 4698.96546 0.15 R 28 4699.40983 4699.40999 -0.16 R 29 4699.84199 4699.84196 0.03 R 30 4700.26154 4700.26138 0.16 R 31 4700.66809 4700.66826 -0.17 R 32 4701.06287 4701.06260 0.26 R 34 4701.81382 4701.81374 0.09 R 35 4702.17103 4702.17054 0.49 R 36 4702.51501 4702.51485 0.16 R 37 4702.84680 4702.84669 0.11 R 38 4703.16615 4703.16605 0.11 R 39 4703.47628 4703.47295 3.33 ? R 40 4703.76748 4703.76741 0.07 R 41 4704.04889 4704.04944 -0.55 R 44 4704.82103 4704.82108 -0.05 R 45 4705.05931 4705.05353 5.78 ? R 46 4705.27357 4705.27363 -0.06 R 47 4705.48243 4705.48140 1.03 R 48 4705.67673 4705.67685 -0.11 R 49 4705.86017 4705.85999 0.17 R 50 4706.03060 4706.03086 -0.26 R 51 4706.18955 4706.18948 0.07 R 52 4706.33586 4706.33585 0.00 R 54 4706.59212 4706.59198 0.14 R 55 4706.70090 4706.70178 -0.88 ? R 56 4706.79933 4706.79944 -0.11 R 57 4706.88492 4706.88498 -0.06 R 58 4706.95849 4706.95842 0.06 R 59 4707.01991 4707.01981 0.10 R 60 4707.06925 4707.06915 0.10 R 61 4707.10242 4707.10649 -4.07 ? R 62 4707.13311 4707.13185 1.26 R 63 4707.14237 4707.14527 -2.90 ? R 65 4707.13325 4707.13639 -3.13 ? 2111e<--- 0110f band centerd at 4681.40cm-1 line obs calc obs-calc Q 1 4681.39077 4681.38994 0.84 ? Q 2 4681.36443 4681.36175 2.68 ? Q 3 4681.31928 4681.31947 -0.19 Q 4 4681.26264 4681.26310 -0.46 Q 5 4681.18587 4681.19264 -6.77 ? Q 6 4681.09823 4681.10809 -9.86 ? Q 7 4681.01054 4681.00947 1.08 Q 8 4680.89646 4680.89676 -0.29 Q 9 4680.76977 4680.76997 -0.21 Q 10 4680.62906 4680.62911 -0.05 Q 11 4680.47419 4680.47419 -0.01 Q 12 4680.30102 4680.30521 -4.19 ? Q 13 4680.12246 4680.12217 0.29 Q 14 4679.92462 4679.92508 -0.46 Q 15 4679.71568 4679.71395 1.72 Q 16 4679.48839 4679.48879 -0.40 Q 18 4678.99448 4678.99639 -1.91 Q 19 4678.73181 4678.72917 2.63 ? Q 20 4678.44557 4678.44796 -2.39 ? Q 22 4677.84481 4677.84357 1.24 Q 26 4676.46680 4676.46727 -0.47 Q 27 4676.08640 4676.08836 -1.97 ? Q 29 4675.28895 4675.28885 0.11 2111f<--- 0110e band centerd at 4681.40cm-1 line obs calc obs-calc Q 1 4681.39077 4681.39348 -2.71 ? Q 3 4681.34042 4681.34063 -0.21 Q 4 4681.29864 4681.29835 0.29 Q 5 4681.24621 4681.24550 0.71 Q 6 4681.18587 4681.18210 3.78 ? Q 8 4681.02394 4681.02361 0.32 Q 9 4680.92815 4680.92855 -0.40 Q 10 4680.82271 4680.82293 -0.22 Q 12 4680.57970 4680.58010 -0.40 Q 13 4680.44297 4680.44289 0.08 Q 15 4680.13579 4680.13694 -1.15 Q 16 4679.96813 4679.96821 -0.08 Q 18 4679.59404 4679.59929 -5.25 ? Q 19 4679.40341 4679.39913 4.28 ? Q 20 4679.18942 4679.18851 0.91 Q 21 4678.96818 4678.96744 0.74 Q 22 4678.73181 4678.73594 -4.13 ? Q 23 4678.49353 4678.49402 -0.50 Q 25 4677.97843 4677.97899 -0.56 ? Q 26 4677.70616 4677.70590 0.25 Q 28 4677.12811 4677.12867 -0.56 Q 29 4676.82476 4676.82455 0.21 2111f<--- 0110f band centerd at 4681.40cm-1 line obs calc obs-calc P 67 4601.12227 4601.12239 -0.12 P 65 4604.24624 4604.24100 5.23 ? P 63 4607.31696 4607.31892 -1.96 P 62 4608.84180 4608.84246 -0.66 P 61 4610.35714 4610.35562 1.52 P 60 4611.85830 4611.85836 -0.07 P 58 4614.83184 4614.83233 -0.49 P 57 4616.30287 4616.30345 -0.58 P 56 4617.76372 4617.76391 -0.19 P 55 4619.21382 4619.21366 0.15 P 54 4620.65311 4620.65266 0.44 P 53 4622.08084 4622.08085 -0.02 P 51 4624.90449 4624.90462 -0.12 P 50 4626.30009 4626.30010 -0.01 P 49 4627.68463 4627.68459 0.04 P 48 4629.05817 4629.05804 0.14 P 47 4630.42053 4630.42041 0.13 P 46 4631.77159 4631.77165 -0.06 P 45 4633.11139 4633.11174 -0.34 P 44 4634.44065 4634.44062 0.03 P 43 4635.75791 4635.75827 -0.36 P 42 4637.06424 4637.06464 -0.40 P 41 4638.35946 4638.35970 -0.25 P 40 4639.64310 4639.64342 -0.33 P 39 4640.91534 4640.91576 -0.42 P 38 4642.17690 4642.17669 0.21 P 37 4643.42616 4643.42618 -0.01 P 36 4644.66385 4644.66419 -0.34 P 35 4645.89099 4645.89070 0.29 P 34 4647.10546 4647.10568 -0.22 P 33 4648.30892 4648.30911 -0.19 P 32 4649.50084 4649.50094 -0.10 P 31 4650.68113 4650.68117 -0.04 P 30 4651.84961 4651.84976 -0.15 P 29 4653.00655 4653.00669 -0.14 P 28 4654.15186 4654.15194 -0.07 P 27 4655.28540 4655.28548 -0.07 P 26 4656.40717 4656.40729 -0.12 P 25 4657.51722 4657.51735 -0.13 P 24 4658.61545 4658.61564 -0.20 P 23 4659.70200 4659.70215 -0.15 P 22 4660.77669 4660.77685 -0.15 P 21 4661.83961 4661.83972 -0.11 P 20 4662.89057 4662.89074 -0.18 P 19 4663.92971 4663.92991 -0.20 P 18 4664.95699 4664.95721 -0.22 P 17 4665.97249 4665.97261 -0.12 P 16 4666.97590 4666.97611 -0.21 P 15 4667.96754 4667.96769 -0.15 P 14 4668.94707 4668.94733 -0.26 P 13 4669.91484 4669.91503 -0.20 P 12 4670.87041 4670.87078 -0.37 P 11 4671.81388 4671.81456 -0.68 P 10 4672.73946 4672.74636 -6.89 ? P 9 4673.66274 4673.66617 -3.43 ? P 8 4674.57217 4674.57398 -1.81 ? P 7 4675.46903 4675.46978 -0.76 P 6 4676.35374 4676.35357 0.17 P 5 4677.22626 4677.22534 0.92 P 4 4678.08635 4678.08508 1.27 P 3 4678.93415 4678.93278 1.37 P 2 4679.76967 4679.76844 1.23 R 1 4682.98879 4682.99057 -1.78 ? R 4 4685.28026 4685.28053 -0.27 R 5 4686.01958 4686.01972 -0.14 R 6 4686.74681 4686.74684 -0.03 R 7 4687.46179 4687.46190 -0.11 R 8 4688.16486 4688.16488 -0.02 R 9 4688.85588 4688.85581 0.07 R 10 4689.53405 4689.53467 -0.62 R 11 4690.20143 4690.20147 -0.04 R 12 4690.85620 4690.85622 -0.02 R 13 4691.49872 4691.49891 -0.19 R 14 4692.12943 4692.12955 -0.12 R 15 4692.74809 4692.74815 -0.07 R 16 4693.35459 4693.35472 -0.13 R 18 4694.53168 4694.53176 -0.08 R 19 4695.10203 4695.10225 -0.22 R 20 4695.66061 4695.66074 -0.13 R 21 4696.20709 4696.20723 -0.14 R 22 4696.74156 4696.74173 -0.17 R 23 4697.26417 4697.26426 -0.09 R 24 4697.77623 4697.77482 1.41 R 25 4698.27327 4698.27342 -0.15 R 26 4698.75996 4698.76009 -0.13 R 27 4699.23473 4699.23483 -0.10 R 28 4699.69736 4699.69766 -0.30 R 30 4700.58758 4700.58764 -0.06 R 31 4701.01489 4701.01483 0.07 R 32 4701.43133 4701.43017 1.16 R 33 4701.83364 4701.83368 -0.04 R 34 4702.22546 4702.22539 0.07 R 35 4702.60531 4702.60532 0.00 R 36 4702.97373 4702.97347 0.26 R 37 4703.32990 4703.32989 0.01 R 38 4703.67256 4703.67459 -2.02 ? R 39 4704.00873 4704.00759 1.14 R 40 4704.33143 4704.32892 2.50 ? R 41 4704.63849 4704.63862 -0.12 R 42 4704.93803 4704.93669 1.34 R 43 4705.22311 4705.22318 -0.08 R 44 4705.49811 4705.49812 0.00 R 45 4705.75871 4705.76152 -2.82 ? R 46 4706.01356 4706.01344 0.12 R 47 4706.25384 4706.25389 -0.05 R 48 4706.48270 4706.48292 -0.22 R 49 4706.70090 4706.70056 0.35 R 51 4707.10242 4707.10181 0.61 R 52 4707.28554 4707.28550 0.04 R 53 4707.46059 4707.45796 2.64 ? R 54 4707.61947 4707.61922 0.25 R 55 4707.76952 4707.76933 0.19 R 56 4707.90853 4707.90834 0.19 R 57 4708.03621 4708.03628 -0.07 R 58 4708.15309 4708.15322 -0.13 R 60 4708.35444 4708.35426 0.18 R 61 4708.43839 4708.43847 -0.08 R 62 4708.51172 4708.51187 -0.15 R 63 4708.57448 4708.57452 -0.05 R 64 4708.62634 4708.62648 -0.15 R 65 4708.66767 4708.66781 -0.14 R 66 4708.69856 4708.69857 -0.01 R 67 4708.71998 4708.71882 1.16 0910e<--- 0110e band centerd at 4708.35cm-1 line obs calc obs-calc P 36 4677.68403 4677.68495 -0.92 P 35 4678.58875 4678.58640 2.35 ? P 34 4679.48839 4679.48443 3.96 ? P 33 4680.37887 4680.37909 -0.22 P 31 4682.16075 4682.15856 2.19 P 28 4684.80473 4684.80401 0.72 P 27 4685.67845 4685.67972 -1.28 P 24 4688.28854 4688.28935 -0.81 P 23 4689.15541 4689.15357 1.85 P 22 4690.01284 4690.01504 -2.20 P 19 4692.58369 4692.58352 0.18 P 17 4694.28424 4694.28299 1.25 P 14 4696.81392 4696.81379 0.13 P 13 4697.65226 4697.65262 -0.37 P 11 4699.32458 4699.32334 1.24 P 9 4700.98492 4700.98495 -0.04 P 8 4701.81391 4701.81241 1.50 P 7 4702.63883 4702.63766 1.17 P 4 4705.09899 4705.10030 -1.30 P 3 4705.91367 4705.91684 -3.17 ? R 1 4709.97608 4709.96719 8.89 ? R 2 4710.76976 4710.77076 -1.00 R 3 4711.56751 4711.57214 -4.63 ? R 4 4712.37181 4712.37131 0.50 R 5 4713.16791 4713.16826 -0.34 R 6 4713.96277 4713.96296 -0.19 R 8 4715.54547 4715.54554 -0.07 R 10 4717.11803 4717.11882 -0.79 R 11 4717.90232 4717.90189 0.43 R 12 4718.68260 4718.68253 0.07 R 13 4719.45898 4719.46070 -1.72 ? R 14 4720.23560 4720.23637 -0.78 R 15 4721.00950 4721.00948 0.02 R 16 4721.77922 4721.78000 -0.78 R 17 4722.54762 4722.54786 -0.25 R 18 4723.32075 4723.31303 7.72 ? R 19 4724.07502 4724.07544 -0.43 R 20 4724.83461 4724.83505 -0.44 R 22 4726.34530 4726.34563 -0.32 R 23 4727.09623 4727.09647 -0.24 R 24 4727.84603 4727.84428 1.76 R 25 4728.58901 4728.58898 0.03 R 26 4729.33080 4729.33052 0.29 R 27 4730.07164 4730.06882 2.82 ? R 28 4730.80369 4730.80383 -0.14 R 29 4731.53522 4731.53547 -0.25 R 30 4732.26421 4732.26369 0.52 R 31 4732.98856 4732.98841 0.16 R 32 4733.70955 4733.70956 -0.01 R 33 4734.42670 4734.42708 -0.38 R 35 4735.85034 4735.85096 -0.63 R 36 4736.55442 4736.55719 -2.77 ? R 37 4737.25827 4737.25951 -1.24 R 38 4737.95863 4737.95787 0.77 R 39 4738.65226 4738.65219 0.07 R 40 4739.34223 4739.34243 -0.20 R 41 4740.02856 4740.02851 0.05 R 43 4741.38958 4741.38796 1.62 R 45 4742.72919 4742.73009 -0.90 0910f 0110f band centerd at 4708.35cm-1 line obs calc obs-calc P 43 4674.77932 4674.77076 8.56 ? P 39 4677.84482 4677.84749 -2.68 P 34 4681.67960 4681.68202 -2.42 P 33 4682.44767 4682.44871 -1.04 P 31 4683.98734 4683.98281 4.53 ? P 30 4684.75094 4684.75045 0.49 P 29 4685.51940 4685.51861 0.80 P 28 4686.28707 4686.28739 -0.32 P 27 4687.05717 4687.05690 0.27 P 26 4687.82851 4687.82722 1.29 P 24 4689.37413 4689.37063 3.49 ? P 22 4690.91761 4690.91830 -0.69 P 20 4692.46502 4692.47081 -5.79 ? P 17 4694.80885 4694.80983 -0.98 P 16 4695.59008 4695.59247 -2.39 P 14 4697.16374 4697.16252 1.22 P 13 4697.94558 4697.95001 -4.43 ? P 11 4699.53037 4699.53016 0.22 P 10 4700.32059 4700.32287 -2.28 P 8 4701.91603 4701.91375 2.28 P 7 4702.71421 4702.71196 2.24 P 3 4705.92412 4705.92371 0.42 P 2 4706.72871 4706.73142 -2.72 ? R 1 4709.97608 4709.98149 -5.42 ? R 2 4710.79758 4710.79878 -1.20 R 3 4711.61754 4711.61796 -0.43 R 4 4712.43876 4712.43901 -0.25 R 5 4713.25758 4713.26190 -4.32 ? R 6 4714.08690 4714.08662 0.29 R 7 4714.91406 4714.91313 0.93 R 8 4715.74178 4715.74140 0.38 R 9 4716.57124 4716.57141 -0.16 R 10 4717.40346 4717.40310 0.36 R 11 4718.23596 4718.23645 -0.49 R 12 4719.06971 4719.07140 -1.69 R 13 4719.90828 4719.90791 0.38 R 14 4720.74615 4720.74592 0.23 R 15 4721.58533 4721.58537 -0.04 R 16 4722.42612 4722.42622 -0.10 R 17 4723.26785 4723.26840 -0.55 R 18 4724.11115 4724.11183 -0.68 R 19 4724.95601 4724.95646 -0.44 R 20 4725.80217 4725.80220 -0.03 R 21 4726.64971 4726.64898 0.73 R 22 4727.49633 4727.49672 -0.39 R 23 4728.34552 4728.34534 0.18 R 24 4729.19568 4729.19475 0.93 R 25 4730.04555 4730.04485 0.71 R 26 4730.89985 4730.89555 4.31 ? R 27 4731.74648 4731.74675 -0.27 R 28 4732.59894 4732.59834 0.60 R 29 4733.45088 4733.45023 0.65 R 30 4734.30252 4734.30230 0.23 R 31 4735.15359 4735.15443 -0.83 R 32 4736.00759 4736.00650 1.09 R 33 4736.85989 4736.85840 1.49 R 35 4738.56121 4738.56115 0.06 R 36 4739.41410 4739.41174 2.35 R 37 4740.26486 4740.26162 3.24 ? R 38 4741.10883 4741.11065 -1.82 R 41 4743.65249 4743.65111 1.38 0800e<--- 0000e band centerd at 4726.84cm-1 line obs calc obs-calc P 49 4686.32341 4686.32581 -2.40 ? P 46 4688.98356 4688.98284 0.72 P 44 4690.73314 4690.73190 1.24 P 43 4691.60015 4691.60001 0.14 P 42 4692.46502 4692.46399 1.03 P 40 4694.17736 4694.18001 -2.65 ? P 38 4695.88156 4695.88096 0.60 P 35 4698.40514 4698.40654 -1.40 ? P 33 4700.07572 4700.07475 0.97 P 32 4700.90203 4700.90465 -2.62 ? P 29 4703.38062 4703.37943 1.19 P 27 4705.01363 4705.01840 -4.77 ? P 26 4705.83551 4705.83509 0.42 P 25 4706.65047 4706.65011 0.36 P 24 4707.46059 4707.46361 -3.02 ? P 23 4708.27569 4708.27575 -0.06 P 22 4709.08656 4709.08666 -0.10 P 21 4709.89641 4709.89648 -0.07 P 20 4710.70525 4710.70536 -0.11 P 19 4711.51339 4711.51341 -0.02 P 18 4712.32067 4712.32078 -0.11 P 17 4713.12740 4713.12757 -0.17 P 16 4713.93374 4713.93392 -0.18 P 15 4714.73950 4714.73992 -0.42 P 14 4715.54547 4715.54568 -0.21 P 13 4716.35118 4716.35131 -0.13 P 12 4717.15665 4717.15689 -0.24 P 11 4717.96253 4717.96251 0.02 P 10 4718.76838 4718.76826 0.12 P 9 4719.57407 4719.57420 -0.13 P 8 4720.38023 4720.38039 -0.16 P 7 4721.18702 4721.18691 0.11 P 6 4721.99402 4721.99379 0.23 P 4 4723.60935 4723.60881 0.54 P 3 4724.41720 4724.41702 0.18 P 2 4725.22607 4725.22572 0.35 P 1 4726.03529 4726.03493 0.36 R 0 4727.65549 4727.65487 0.62 R 1 4728.46598 4728.46558 0.40 R 2 4729.27694 4729.27676 0.18 R 3 4730.08835 4730.08840 -0.05 R 4 4730.89985 4730.90044 -0.59 R 5 4731.71304 4731.71285 0.19 R 6 4732.52570 4732.52557 0.13 R 7 4733.33842 4733.33855 -0.13 R 8 4734.15167 4734.15172 -0.06 R 9 4734.96484 4734.96502 -0.18 R 10 4735.77811 4735.77835 -0.24 R 11 4736.59135 4736.59163 -0.28 R 12 4737.40462 4737.40477 -0.15 R 13 4738.21746 4738.21766 -0.20 R 14 4739.03014 4739.03020 -0.06 R 15 4739.84211 4739.84228 -0.17 R 16 4740.65345 4740.65378 -0.33 R 17 4741.46436 4741.46457 -0.21 R 18 4742.27417 4742.27452 -0.35 R 19 4743.08346 4743.08350 -0.04 R 20 4743.89178 4743.89137 0.41 R 22 4745.50336 4745.50320 0.16 R 23 4746.30529 4746.30685 -1.56 R 24 4747.10885 4747.10880 0.05 R 25 4747.90889 4747.90889 0.00 R 26 4748.70664 4748.70695 -0.31 R 27 4749.50310 4749.50283 0.27 R 28 4750.29641 4750.29635 0.06 R 29 4751.08759 4751.08737 0.22 R 30 4751.87572 4751.87571 0.01 R 31 4752.66128 4752.66121 0.07 R 32 4753.44389 4753.44371 0.18 R 33 4754.22293 4754.22305 -0.12 R 34 4754.99962 4754.99906 0.56 R 35 4755.77195 4755.77158 0.37 R 36 4756.54009 4756.54047 -0.38 R 37 4757.30514 4757.30558 -0.44 R 38 4758.06636 4758.06674 -0.38 R 39 4758.82252 4758.82383 -1.31 R 40 4759.57618 4759.57671 -0.53 R 41 4760.32473 4760.32524 -0.51 R 42 4761.06867 4761.06930 -0.63 R 43 4761.80823 4761.80878 -0.55 R 44 4762.54287 4762.54357 -0.70 R 45 4763.27339 4763.27357 -0.18 R 46 4763.99803 4763.99870 -0.67 R 47 4764.71930 4764.71887 0.44 R 48 4765.43428 4765.43401 0.27 R 49 4766.14448 4766.14409 0.39 R 50 4766.84890 4766.84905 -0.15 R 51 4767.55025 4767.54887 1.38 ? R 52 4768.24431 4768.24354 0.77 ? R 53 4768.93154 4768.93307 -1.53 ? R 55 4770.29140 4770.29679 -5.39 ? 0820e<--- 0000e band centerd at 4737.34cm-1 line obs calc obs-calc R 27 4760.55965 4760.55587 3.78 ? R 28 4761.41122 4761.41061 0.60 R 29 4762.26799 4762.26776 0.23 R 30 4763.12511 4763.12739 -2.28 ? R 32 4764.85400 4764.85450 -0.50 R 33 4765.72078 4765.72215 -1.38 R 34 4766.59421 4766.59268 1.53 P 36 4709.16118 4709.16156 -0.38 R 35 4767.46516 4767.46619 -1.03 R 36 4768.34220 4768.34277 -0.58 R 37 4769.22248 4769.22255 -0.07 R 38 4770.10604 4770.10562 0.42 R 39 4770.99323 4770.99212 1.11 R 40 4771.88296 4771.88215 0.81 R 41 4772.77683 4772.77583 1.00 R 42 4773.67188 4773.67329 -1.42 R 43 4774.57431 4774.57467 -0.35 R 44 4775.47306 4775.48007 -7.02 ? R 45 4776.38200 4776.38965 -7.66 ? 3001e<--- 0200e band centerd at 4751.98cm-1 line obs calc obs-calc P 41 4705.16424 4705.16307 1.17 P 38 4709.49464 4709.49240 2.24 ? P 37 4710.90608 4710.90565 0.43 P 35 4713.68677 4713.68678 -0.01 P 34 4715.05554 4715.05448 1.06 P 32 4717.74348 4717.74367 -0.19 P 31 4719.06970 4719.06501 4.69 ? P 29 4721.66010 4721.66074 -0.64 P 28 4722.93575 4722.93498 0.77 P 27 4724.19333 4724.19338 -0.05 P 26 4725.43528 4725.43585 -0.57 P 25 4726.66157 4726.66233 -0.76 P 24 4727.87291 4727.87276 0.15 P 23 4729.06738 4729.06707 0.31 P 22 4730.24529 4730.24519 0.10 P 21 4731.40711 4731.40707 0.04 P 20 4732.55286 4732.55265 0.21 P 19 4733.68174 4733.68188 -0.14 P 17 4735.89416 4735.89107 3.09 ? P 16 4736.97045 4736.97093 -0.48 P 15 4738.03695 4738.03425 2.70 ? P 14 4739.08183 4739.08098 0.85 P 13 4740.11149 4740.11108 0.41 P 11 4742.12134 4742.12125 0.09 P 9 4744.06365 4744.06448 -0.83 P 8 4745.01068 4745.01093 -0.25 P 7 4745.94115 4745.94056 0.59 P 6 4746.85195 4746.85335 -1.40 R 2 4754.30947 4754.30824 1.23 R 3 4755.05202 4755.05194 0.08 R 4 4755.77195 4755.77873 -6.78 ? R 5 4756.48851 4756.48859 -0.08 R 6 4757.18160 4757.18155 0.05 R 7 4757.85795 4757.85761 0.34 R 8 4758.51667 4758.51679 -0.12 R 9 4759.15910 4759.15911 -0.01 R 10 4759.78482 4759.78458 0.24 R 11 4760.39312 4760.39323 -0.11 R 12 4760.98526 4760.98508 0.18 R 13 4761.55959 4761.56016 -0.57 R 14 4762.11847 4762.11849 -0.02 R 15 4762.65989 4762.66012 -0.23 R 16 4763.18495 4763.18506 -0.11 R 17 4763.69317 4763.69337 -0.20 R 18 4764.18461 4764.18508 -0.47 R 19 4764.66051 4764.66023 0.28 R 20 4765.11926 4765.11887 0.39 R 21 4765.56067 4765.56104 -0.37 R 22 4765.98716 4765.98679 0.37 R 23 4766.39649 4766.39618 0.31 R 24 4766.78948 4766.78926 0.22 R 25 4767.16632 4767.16608 0.24 R 26 4767.52650 4767.52671 -0.21 R 27 4767.87104 4767.87120 -0.17 R 28 4768.19920 4768.19963 -0.43 R 29 4768.51220 4768.51206 0.14 R 30 4768.80847 4768.80856 -0.09 R 31 4769.08957 4769.08921 0.37 R 32 4769.35355 4769.35406 -0.51 R 33 4769.60306 4769.60322 -0.16 R 34 4769.83751 4769.83675 0.76 R 35 4770.05472 4770.05473 -0.01 R 36 4770.25679 4770.25726 -0.47 R 37 4770.44331 4770.44442 -1.11 R 38 4770.61730 4770.61630 1.00 R 39 4770.77225 4770.77299 -0.74 R 41 4771.04075 4771.04121 -0.46 R 42 4771.15154 4771.15293 -1.39 R 43 4771.25001 4771.24986 0.15 R 44 4771.33294 4771.33211 0.83 4200e<--- 0200e band centerd at 4845.89cm-1 line obs calc obs-calc P 44 4804.86169 4804.86165 0.04 P 43 4805.93972 4805.94124 -1.52 P 42 4807.01208 4807.01259 -0.51 P 41 4808.07575 4808.07579 -0.04 P 40 4809.13059 4809.13092 -0.33 P 39 4810.17734 4810.17807 -0.74 P 38 4811.21496 4811.21734 -2.38 P 37 4812.25133 4812.24883 2.50 P 36 4813.27111 4813.27263 -1.52 P 35 4814.28977 4814.28886 0.91 P 34 4815.29924 4815.29761 1.62 P 33 4816.29844 4816.29901 -0.57 P 32 4817.29370 4817.29316 0.54 P 31 4818.27971 4818.28018 -0.47 P 30 4819.26009 4819.26017 -0.08 P 29 4820.23331 4820.23326 0.05 P 28 4821.19964 4821.19955 0.09 P 27 4822.15925 4822.15916 0.09 P 26 4823.11235 4823.11220 0.15 P 25 4824.05882 4824.05877 0.05 P 24 4825.00016 4824.99899 1.17 P 23 4825.93279 4825.93297 -0.18 P 22 4826.86094 4826.86081 0.13 P 21 4827.78252 4827.78261 -0.09 P 20 4828.69850 4828.69847 0.02 P 19 4829.60842 4829.60849 -0.07 P 17 4831.41114 4831.41136 -0.22 P 16 4832.30439 4832.30438 0.01 P 15 4833.19142 4833.19191 -0.50 P 14 4834.07607 4834.07403 2.05 ? P 13 4834.95063 4834.95079 -0.16 P 12 4835.82294 4835.82227 0.68 P 11 4836.68857 4836.68853 0.04 P 10 4837.54849 4837.54963 -1.14 P 9 4838.40539 4838.40562 -0.23 P 8 4839.25764 4839.25655 1.09 P 7 4840.10202 4840.10246 -0.44 P 6 4840.94046 4840.94338 -2.91 ? P 5 4841.77953 4841.77934 0.19 P 4 4842.61261 4842.61037 2.24 ? P 3 4843.43628 4843.43649 -0.21 P 2 4844.25868 4844.25770 0.98 P 1 4845.07337 4845.07402 -0.65 R 0 4846.69531 4846.69197 3.35 ? R 1 4847.49268 4847.49358 -0.90 R 2 4848.28999 4848.29027 -0.28 R 3 4849.07706 4849.08200 -4.94 ? R 4 4849.86413 4849.86875 -4.62 ? R 6 4851.42689 4851.42717 -0.28 R 7 4852.19887 4852.19875 0.12 R 8 4852.96436 4852.96518 -0.82 R 9 4853.72767 4853.72639 1.28 R 10 4854.48192 4854.48233 -0.41 R 11 4855.23429 4855.23294 1.35 R 12 4855.97266 4855.97812 -5.46 ? R 13 4856.71912 4856.71782 1.30 R 14 4857.45216 4857.45194 0.22 R 15 4858.18052 4858.18041 0.12 R 16 4858.89495 4858.90312 -8.16 ? R 17 4859.61785 4859.61998 -2.13 ? R 18 4860.33058 4860.33090 -0.32 R 19 4861.03563 4861.03577 -0.14 R 20 4861.73408 4861.73449 -0.41 R 21 4862.42716 4862.42695 0.21 R 22 4863.11241 4863.11303 -0.62 R 23 4863.79272 4863.79262 0.10 R 25 4865.13130 4865.13186 -0.56 R 26 4865.79015 4865.79127 -1.12 R 27 4866.43997 4866.44372 -3.75 ? R 28 4867.08829 4867.08908 -0.80 R 29 4867.72574 4867.72724 -1.50 R 30 4868.35819 4868.35805 0.14 R 31 4868.98237 4868.98142 0.95 R 32 4869.59784 4869.59720 0.64 R 34 4870.80638 4870.80556 0.82 R 35 4871.39805 4871.39790 0.15 R 36 4871.98774 4871.98220 5.54 ? R 38 4873.12723 4873.12621 1.02 R 39 4873.68429 4873.68571 -1.42 R 40 4874.23876 4874.23675 2.01 R 42 4875.31391 4875.31306 0.85 4220e<--- 0220e band centerd at 4848.11cm-1 line obs calc obs-calc P 36 4816.15422 4816.15320 1.01 P 35 4817.10614 4817.10635 -0.21 P 34 4818.05824 4818.05646 1.78 ? P 33 4819.00271 4819.00349 -0.78 P 32 4819.94684 4819.94737 -0.52 P 31 4820.88335 4820.88802 -4.67 ? P 30 4821.82544 4821.82538 0.06 P 29 4822.76087 4822.75938 1.49 P 28 4823.68980 4823.68996 -0.16 P 27 4824.61820 4824.61704 1.17 P 26 4825.54023 4825.54055 -0.32 P 25 4826.46063 4826.46043 0.20 P 24 4827.37645 4827.37661 -0.15 P 23 4828.28943 4828.28901 0.41 P 22 4829.19770 4829.19759 0.11 P 20 4831.00314 4831.00298 0.15 P 19 4831.90094 4831.89968 1.26 P 18 4832.79142 4832.79229 -0.87 P 17 4833.68064 4833.68076 -0.12 P 15 4835.43976 4835.44508 -5.32 ? P 14 4836.31344 4836.32081 -7.37 ? P 13 4837.19100 4837.19220 -1.20 P 12 4838.05752 4838.05920 -1.68 P 11 4838.92029 4838.92176 -1.47 P 10 4839.77934 4839.77986 -0.51 P 9 4840.63371 4840.63344 0.27 P 8 4841.48330 4841.48248 0.82 P 7 4842.32737 4842.32696 0.42 P 6 4843.16722 4843.16683 0.39 P 5 4844.00032 4844.00208 -1.76 R 2 4850.51661 4850.51596 0.66 R 3 4851.31028 4851.30911 1.18 R 4 4852.09742 4852.09759 -0.17 R 5 4852.88733 4852.88141 5.92 ? R 6 4853.66083 4853.66060 0.22 R 7 4854.43271 4854.43518 -2.47 ? R 9 4855.97266 4855.97058 2.08 R 10 4856.72880 4856.73146 -2.66 ? R 11 4857.48715 4857.48785 -0.70 R 12 4858.23586 4858.23977 -3.91 ? R 13 4858.97994 4858.98726 -7.33 ? R 14 4859.73077 4859.73038 0.40 R 16 4861.20324 4861.20364 -0.40 R 18 4862.66071 4862.65994 0.77 R 19 4863.38310 4863.38186 1.24 R 20 4864.10021 4864.09969 0.52 R 21 4864.81376 4864.81351 0.25 R 22 4865.52293 4865.52336 -0.43 R 23 4866.22683 4866.22930 -2.46 R 24 4866.92952 4866.93140 -1.88 R 25 4867.62988 4867.62971 0.17 R 26 4868.32473 4868.32430 0.42 R 28 4869.70419 4869.70258 1.60 R 29 4870.38580 4870.38639 -0.59 R 30 4871.06164 4871.06674 -5.10 ? R 33 4873.08646 4873.08757 -1.11 R 34 4873.75109 4873.75466 -3.56 ? R 35 4874.41879 4874.41857 0.22 4220f 0220f band centerd at 4848.11cm-1 line obs calc obs-calc P 34 4817.82303 4817.82394 -0.91 P 33 4818.79906 4818.79670 2.36 P 31 4820.72601 4820.72655 -0.54 P 30 4821.68503 4821.68369 1.34 P 29 4822.63521 4822.63570 -0.49 P 28 4823.58251 4823.58258 -0.07 P 27 4824.52446 4824.52437 0.09 P 26 4825.46154 4825.46110 0.44 P 25 4826.39109 4826.39279 -1.70 P 24 4827.31885 4827.31946 -0.61 P 23 4828.24026 4828.24115 -0.89 P 22 4829.15534 4829.15788 -2.53 ? P 21 4830.06992 4830.06967 0.25 P 20 4830.97548 4830.97654 -1.07 P 19 4831.87793 4831.87853 -0.60 P 18 4832.77495 4832.77565 -0.70 P 17 4833.66812 4833.66792 0.20 P 16 4834.55603 4834.55537 0.67 P 15 4835.43976 4835.43800 1.75 P 14 4836.31344 4836.31585 -2.41 ? P 13 4837.19100 4837.18892 2.08 P 12 4838.05752 4838.05724 0.28 P 11 4838.92029 4838.92081 -0.52 P 10 4839.77934 4839.77965 -0.31 P 9 4840.63371 4840.63377 -0.06 P 8 4841.48330 4841.48318 0.13 P 7 4842.32737 4842.32789 -0.51 P 6 4843.16722 4843.16790 -0.68 P 5 4844.00032 4844.00322 -2.90 ? R 2 4850.51661 4850.51710 -0.49 R 3 4851.31028 4851.31020 0.08 R 4 4852.09742 4852.09858 -1.16 R 5 4852.88733 4852.88222 5.11 ? R 6 4853.66083 4853.66111 -0.29 R 7 4854.43271 4854.43524 -2.54 ? R 9 4855.97266 4855.96915 3.51 ? R 10 4856.72880 4856.72889 -0.08 R 11 4857.48715 4857.48379 3.36 ? R 12 4858.23586 4858.23383 2.03 R 13 4858.97994 4858.97899 0.95 R 15 4860.45158 4860.45455 -2.97 ? R 17 4861.91089 4861.91028 0.62 R 19 4863.34575 4863.34592 -0.18 R 20 4864.05541 4864.05614 -0.73 R 21 4864.76093 4864.76125 -0.32 R 22 4865.46147 4865.46122 0.26 R 23 4866.15536 4866.15601 -0.64 R 24 4866.84558 4866.84558 0.00 R 25 4867.53017 4867.52991 0.26 R 26 4868.20747 4868.20896 -1.49 R 27 4868.88400 4868.88270 1.30 R 28 4869.55074 4869.55108 -0.35 R 29 4870.21546 4870.21408 1.38 R 30 4870.87921 4870.87166 7.55 ? R 31 4871.52366 4871.52378 -0.11 R 32 4872.17037 4872.17040 -0.04 R 34 4873.44612 4873.44704 -0.92 0910e<--- 0110e band centerd at 4856.44cm-1 line obs calc obs-calc P 57 4800.30356 4800.30203 1.53 ? P 56 4801.47380 4801.47604 -2.24 ? P 55 4802.64385 4802.64265 1.20 P 54 4803.80237 4803.80190 0.47 P 53 4804.95387 4804.95382 0.05 P 52 4806.09796 4806.09844 -0.48 P 51 4807.23583 4807.23580 0.03 P 50 4808.36604 4808.36594 0.10 P 49 4809.48932 4809.48890 0.42 P 48 4810.60490 4810.60471 0.19 P 47 4811.71327 4811.71341 -0.14 P 46 4812.81454 4812.81504 -0.50 P 45 4813.90928 4813.90963 -0.35 P 44 4814.99711 4814.99723 -0.12 P 43 4816.07801 4816.07788 0.13 P 42 4817.15165 4817.15160 0.05 P 41 4818.21827 4818.21845 -0.18 P 40 4819.27868 4819.27846 0.22 P 39 4820.33128 4820.33166 -0.38 P 38 4821.37770 4821.37810 -0.41 P 37 4822.41745 4822.41782 -0.37 P 36 4823.45217 4823.45084 1.33 P 35 4824.47699 4824.47722 -0.23 P 34 4825.49695 4825.49697 -0.02 P 33 4826.51012 4826.51015 -0.03 P 32 4827.51688 4827.51678 0.10 P 31 4828.51694 4828.51690 0.04 P 30 4829.51075 4829.51055 0.20 P 29 4830.49796 4830.49775 0.21 P 28 4831.47854 4831.47854 -0.01 P 27 4832.45303 4832.45296 0.07 P 26 4833.42116 4833.42102 0.14 P 25 4834.38127 4834.38277 -1.50 P 24 4835.33822 4835.33822 -0.01 P 23 4836.28740 4836.28742 -0.02 P 22 4837.23051 4837.23038 0.13 P 21 4838.16702 4838.16713 -0.11 P 20 4839.09777 4839.09769 0.08 P 19 4840.02218 4840.02210 0.08 P 18 4840.94046 4840.94036 0.10 P 17 4841.85267 4841.85251 0.16 P 16 4842.75856 4842.75855 0.01 P 15 4843.65843 4843.65852 -0.09 P 14 4844.55248 4844.55242 0.06 P 13 4845.43949 4845.44028 -0.79 P 11 4847.19800 4847.19792 0.08 P 10 4848.06759 4848.06772 -0.13 P 9 4848.93131 4848.93152 -0.21 P 8 4849.78922 4849.78934 -0.12 P 7 4850.64145 4850.64117 0.28 P 6 4851.48689 4851.48704 -0.15 P 5 4852.32668 4852.32693 -0.25 P 4 4853.16171 4853.16086 0.85 P 4 4853.16171 4853.16086 0.85 P 3 4853.99090 4853.98883 2.07 ? P 2 4854.81072 4854.81083 -0.11 R 2 4858.83094 4858.83132 -0.38 R 3 4859.61784 4859.61748 0.36 R 4 4860.39760 4860.39763 -0.03 R 5 4861.17150 4861.17177 -0.27 R 6 4861.93970 4861.93989 -0.19 R 7 4862.70197 4862.70196 0.01 R 8 4863.45803 4863.45799 0.04 R 9 4864.20786 4864.20794 -0.08 R 10 4864.95183 4864.95180 0.03 R 11 4865.68969 4865.68954 0.15 R 12 4866.42104 4866.42116 -0.12 R 13 4867.14665 4867.14663 0.02 R 14 4867.86589 4867.86591 -0.02 R 15 4868.57901 4868.57899 0.02 R 17 4869.98649 4869.98644 0.05 R 18 4870.68074 4870.68075 -0.01 R 19 4871.36868 4871.36874 -0.07 R 20 4872.04758 4872.05039 -2.81 ? R 21 4872.72572 4872.72565 0.07 R 22 4873.39462 4873.39450 0.12 R 23 4874.05700 4874.05690 0.10 R 24 4874.71277 4874.71282 -0.05 R 25 4875.36231 4875.36222 0.10 R 26 4876.00507 4876.00505 0.02 R 27 4876.64121 4876.64129 -0.08 R 28 4877.27118 4877.27089 0.29 R 29 4877.89392 4877.89381 0.11 R 30 4878.50936 4878.51002 -0.66 R 31 4879.11947 4879.11946 0.01 R 32 4879.72217 4879.72210 0.07 R 33 4880.31799 4880.31790 0.09 R 34 4880.90681 4880.90680 0.01 R 36 4882.06395 4882.06376 0.19 R 37 4882.63234 4882.63173 0.61 R 38 4883.19248 4883.19262 -0.14 R 39 4883.74639 4883.74640 -0.01 R 40 4884.29327 4884.29302 0.25 R 41 4884.83213 4884.83242 -0.29 R 42 4885.36446 4885.36457 -0.11 R 43 4885.88951 4885.88942 0.09 R 44 4886.40771 4886.40692 0.79 R 45 4886.91714 4886.91703 0.11 R 46 4887.41924 4887.41969 -0.45 R 47 4887.91183 4887.91487 -3.04 ? R 48 4888.40284 4888.40251 0.33 R 49 4888.88235 4888.88258 -0.23 R 50 4889.35714 4889.35502 2.12 ? R 52 4890.27515 4890.27686 -1.71 0910f<--- 0110f band centerd at 4856.44cm-1 line obs calc obs-calc P 55 4806.98534 4806.98528 0.06 P 54 4807.99087 4807.99240 -1.53 P 53 4808.99395 4808.99439 -0.44 P 52 4809.99054 4809.99133 -0.79 P 51 4810.98391 4810.98330 0.61 P 50 4811.97053 4811.97038 0.15 P 49 4812.95359 4812.95266 0.93 P 48 4813.92977 4813.93021 -0.44 P 47 4814.90327 4814.90311 0.16 P 46 4815.87028 4815.87143 -1.15 P 45 4816.83628 4816.83525 1.03 P 44 4817.79476 4817.79465 0.11 P 43 4818.74973 4818.74968 0.05 P 42 4819.70062 4819.70043 0.19 P 41 4820.64710 4820.64696 0.14 P 40 4821.58938 4821.58934 0.05 P 39 4822.52762 4822.52762 -0.01 P 37 4824.39237 4824.39218 0.19 P 36 4825.31847 4825.31857 -0.10 P 35 4826.24098 4826.24112 -0.14 P 34 4827.15981 4827.15988 -0.08 P 33 4828.07523 4828.07490 0.32 P 32 4828.98658 4828.98625 0.33 P 31 4829.89374 4829.89396 -0.23 P 30 4830.79798 4830.79810 -0.12 P 29 4831.69870 4831.69871 -0.01 P 28 4832.59582 4832.59583 -0.01 P 27 4833.48936 4833.48951 -0.15 P 26 4834.38128 4834.37980 1.48 P 25 4835.26672 4835.26674 -0.02 P 24 4836.15032 4836.15036 -0.04 P 23 4837.03052 4837.03071 -0.19 P 22 4837.90780 4837.90781 -0.02 P 21 4838.78161 4838.78172 -0.11 P 20 4839.65246 4839.65245 0.01 P 19 4840.51999 4840.52004 -0.06 P 18 4841.38448 4841.38453 -0.05 P 17 4842.24595 4842.24593 0.02 P 16 4843.10412 4843.10427 -0.16 P 15 4843.95944 4843.95959 -0.15 P 14 4844.81228 4844.81189 0.39 P 13 4845.66123 4845.66121 0.03 P 12 4846.50747 4846.50755 -0.08 P 11 4847.35089 4847.35095 -0.06 P 10 4848.19137 4848.19141 -0.03 P 9 4849.03244 4849.02894 3.50 ? P 8 4849.86413 4849.86357 0.56 P 7 4850.69544 4850.69529 0.15 P 6 4851.52428 4851.52413 0.15 P 5 4852.35028 4852.35008 0.21 P 4 4853.17164 4853.17315 -1.51 P 3 4853.99091 4853.99334 -2.43 ? P 2 4854.81073 4854.81065 0.08 R 1 4858.04866 4858.05113 -2.47 ? R 2 4858.85429 4858.85402 0.27 R 3 4859.65438 4859.65401 0.37 R 4 4860.45158 4860.45109 0.50 R 5 4861.24530 4861.24523 0.07 R 6 4862.03663 4862.03643 0.20 R 7 4862.82399 4862.82467 -0.69 R 9 4864.39238 4864.39220 0.18 R 10 4865.17134 4865.17144 -0.10 R 11 4865.94771 4865.94764 0.07 R 12 4866.72063 4866.72077 -0.15 R 13 4867.49080 4867.49081 -0.01 R 14 4868.25761 4868.25772 -0.11 R 15 4869.02114 4869.02147 -0.34 R 16 4869.78191 4869.78204 -0.13 R 17 4870.53948 4870.53938 0.10 R 18 4871.29346 4871.29347 -0.01 R 19 4872.04759 4872.04426 3.33 ? R 20 4872.79172 4872.79171 0.01 R 21 4873.53573 4873.53579 -0.06 R 22 4874.27615 4874.27645 -0.30 R 23 4875.01352 4875.01364 -0.13 R 24 4875.74726 4875.74733 -0.07 R 25 4876.47735 4876.47746 -0.11 R 26 4877.20402 4877.20398 0.04 R 27 4877.92676 4877.92684 -0.09 R 28 4878.64572 4878.64600 -0.27 R 29 4879.36137 4879.36138 -0.02 R 30 4880.07349 4880.07294 0.55 R 33 4882.18539 4882.18410 1.29 R 34 4882.87976 4882.87978 -0.01 R 35 4883.57104 4883.57132 -0.28 R 36 4884.25852 4884.25867 -0.15 R 37 4884.93981 4884.94175 -1.94 R 38 4885.62055 4885.62050 0.05 R 39 4886.29482 4886.29485 -0.03 R 40 4886.96475 4886.96471 0.04 R 41 4887.62982 4887.63003 -0.21 R 42 4888.28993 4888.29072 -0.79 R 43 4888.94723 4888.94670 0.53 R 44 4889.59773 4889.59789 -0.16 R 45 4890.24445 4890.24423 0.22 R 46 4890.88531 4890.88561 -0.30 R 47 4891.52195 4891.52197 -0.02 R 48 4892.15348 4892.15320 0.28 R 49 4892.77563 4892.77924 -3.61 ? R 50 4893.40188 4893.39999 1.90 R 51 4894.01528 4894.01535 -0.07 R 52 4894.62515 4894.62524 -0.10 R 53 4895.22928 4895.22957 -0.30 R 55 4896.42173 4896.42116 0.57 5000e<--- 1000e band centerd at 4865.47cm-1 line obs calc obs-calc P 44 4825.24230 4825.24401 -1.71 P 43 4826.28264 4826.28321 -0.58 P 42 4827.31885 4827.31550 3.35 ? P 41 4828.34033 4828.34097 -0.64 P 40 4829.36088 4829.35972 1.16 P 39 4830.37036 4830.37183 -1.48 P 38 4831.37625 4831.37741 -1.16 P 37 4832.37796 4832.37653 1.43 P 36 4833.36795 4833.36929 -1.35 P 34 4835.33823 4835.33609 2.14 P 33 4836.31344 4836.31030 3.15 ? P 32 4837.27862 4837.27849 0.13 P 31 4838.24042 4838.24074 -0.33 P 30 4839.19739 4839.19715 0.24 P 29 4840.14631 4840.14778 -1.47 P 28 4841.09215 4841.09271 -0.56 P 27 4842.03172 4842.03201 -0.29 P 26 4842.96571 4842.96577 -0.06 P 25 4843.89430 4843.89404 0.26 P 24 4844.81228 4844.81691 -4.63 * P 23 4845.73440 4845.73442 -0.02 P 22 4846.64668 4846.64665 0.02 P 21 4847.55401 4847.55366 0.35 P 20 4848.45597 4848.45551 0.46 P 19 4849.35207 4849.35225 -0.18 P 18 4850.24350 4850.24393 -0.43 P 17 4851.13052 4851.13061 -0.09 P 16 4852.01187 4852.01233 -0.46 P 15 4852.88733 4852.88914 -1.81 P 14 4853.76128 4853.76108 0.20 P 13 4854.62961 4854.62819 1.42 P 12 4855.49034 4855.49051 -0.16 P 11 4856.34823 4856.34806 0.17 P 10 4857.20120 4857.20089 0.31 P 9 4858.04866 4858.04901 -0.35 P 8 4858.89495 4858.89246 2.50 ? P 7 4859.73077 4859.73125 -0.47 P 6 4860.56621 4860.56540 0.81 P 5 4861.39514 4861.39492 0.21 P 4 4862.22023 4862.21984 0.40 P 3 4863.03856 4863.04015 -1.59 R 1 4867.07291 4867.07277 0.14 R 2 4867.86589 4867.86547 0.42 R 3 4868.65475 4868.65355 1.20 R 4 4869.43646 4869.43698 -0.52 R 5 4870.21546 4870.21574 -0.28 R 7 4871.75882 4871.75918 -0.36 R 8 4872.52339 4872.52380 -0.41 R 9 4873.28317 4873.28364 -0.48 R 12 4875.53152 4875.53416 -2.64 ? R 14 4877.00914 4877.00990 -0.77 R 15 4877.74181 4877.74025 1.56 R 16 4878.46680 4878.46552 1.28 R 17 4879.18575 4879.18565 0.10 R 18 4879.90075 4879.90059 0.16 R 19 4880.61031 4880.61026 0.05 R 20 4881.31475 4881.31462 0.13 R 21 4882.01373 4882.01359 0.14 R 23 4883.39521 4883.39510 0.12 R 24 4884.07711 4884.07749 -0.38 R 25 4884.75401 4884.75420 -0.20 R 26 4885.42617 4885.42516 1.01 R 27 4886.08956 4886.09029 -0.73 R 29 4887.40326 4887.40273 0.54 R 30 4888.04889 4888.04986 -0.96 R 31 4888.69116 4888.69082 0.34 R 32 4889.32443 4889.32551 -1.08 R 33 4889.95395 4889.95386 0.10 R 35 4891.18521 4891.19111 -5.90 ? R 36 4891.80235 4891.79983 2.52 R 37 4892.40676 4892.40182 4.94 ? R 39 4893.58483 4893.58520 -0.38 R 40 4894.17129 4894.16640 4.89 ? R 41 4894.73784 4894.74047 -2.63 ? R 42 4895.30950 4895.30731 2.20 3200e<--- 0000e band centerd at 4866.89cm-1 line obs calc obs-calc P 66 4802.95840 4802.96009 -1.69 ? P 65 4804.13481 4804.13388 0.93 P 64 4805.30129 4805.30006 1.23 P 63 4806.45999 4806.45864 1.35 P 62 4807.61079 4807.60963 1.16 P 61 4808.75477 4808.75308 1.69 P 60 4809.88990 4809.88901 0.89 P 59 4811.01813 4811.01746 0.67 P 58 4812.13856 4812.13848 0.08 P 57 4813.25275 4813.25211 0.64 P 56 4814.35857 4814.35841 0.16 P 55 4815.45784 4815.45744 0.40 P 54 4816.54915 4816.54925 -0.10 P 53 4817.63391 4817.63391 0.00 P 52 4818.71154 4818.71148 0.06 P 51 4819.78171 4819.78203 -0.32 P 50 4820.84549 4820.84563 -0.14 P 49 4821.90211 4821.90236 -0.25 P 48 4822.95216 4822.95230 -0.14 P 47 4823.99520 4823.99551 -0.31 P 46 4825.03179 4825.03209 -0.30 P 45 4826.06182 4826.06210 -0.28 P 44 4827.08504 4827.08564 -0.60 P 43 4828.10252 4828.10279 -0.27 P 42 4829.11365 4829.11363 0.02 P 41 4830.11819 4830.11825 -0.06 P 40 4831.11613 4831.11673 -0.60 P 39 4832.10965 4832.10916 0.49 P 38 4833.09616 4833.09562 0.54 P 37 4834.07574 4834.07620 -0.46 P 36 4835.05090 4835.05098 -0.09 P 35 4836.02017 4836.02006 0.11 P 34 4836.98370 4836.98351 0.19 P 33 4837.94181 4837.94142 0.39 P 32 4838.89414 4838.89386 0.28 P 31 4839.84109 4839.84094 0.15 P 30 4840.78278 4840.78271 0.07 P 29 4841.71951 4841.71927 0.24 P 28 4842.65070 4842.65068 0.02 P 27 4843.57741 4843.57704 0.37 P 26 4844.49875 4844.49840 0.35 P 25 4845.41520 4845.41485 0.35 P 24 4846.32618 4846.32645 -0.27 P 23 4847.23350 4847.23328 0.22 P 22 4848.13539 4848.13539 0.00 P 21 4849.03258 4849.03286 -0.28 P 20 4849.92573 4849.92574 -0.01 P 19 4850.81439 4850.81409 0.30 P 18 4851.69798 4851.69798 0.01 P 17 4852.57742 4852.57744 -0.02 P 16 4853.45272 4853.45255 0.17 P 15 4854.32335 4854.32334 0.02 P 14 4855.19008 4855.18985 0.23 P 13 4856.05229 4856.05214 0.15 P 12 4856.91007 4856.91024 -0.17 P 11 4857.76418 4857.76418 0.00 P 10 4858.61405 4858.61400 0.05 P 9 4859.45969 4859.45974 -0.05 P 8 4860.30142 4860.30141 0.01 P 7 4861.13910 4861.13903 0.07 P 6 4861.97244 4861.97264 -0.20 P 5 4862.80231 4862.80225 0.06 P 4 4863.62784 4863.62786 -0.02 P 3 4864.44942 4864.44949 -0.08 P 2 4865.26732 4865.26715 0.17 P 1 4866.08088 4866.08084 0.04 R 0 4867.69608 4867.69630 -0.22 R 1 4868.49779 4868.49805 -0.26 R 2 4869.29498 4869.29581 -0.83 R 3 4870.08939 4870.08957 -0.18 R 4 4870.87909 4870.87929 -0.20 R 5 4871.66503 4871.66497 0.06 R 6 4872.44668 4872.44658 0.10 R 7 4873.22381 4873.22409 -0.28 R 8 4873.99751 4873.99747 0.04 R 9 4874.76654 4874.76668 -0.14 R 10 4875.53157 4875.53169 -0.12 R 11 4876.29227 4876.29246 -0.19 R 12 4877.04892 4877.04894 -0.02 R 13 4877.80119 4877.80108 0.11 R 14 4878.54890 4878.54883 0.07 R 15 4879.29195 4879.29215 -0.20 R 16 4880.03113 4880.03098 0.16 R 17 4880.76542 4880.76524 0.18 R 18 4881.49481 4881.49490 -0.09 R 19 4882.21987 4882.21987 0.00 R 20 4882.94017 4882.94010 0.07 R 21 4883.65548 4883.65551 -0.03 R 22 4884.36604 4884.36604 0.01 R 23 4885.07156 4885.07160 -0.04 R 24 4885.77219 4885.77212 0.07 R 25 4886.46777 4886.46753 0.25 R 26 4887.15785 4887.15773 0.12 R 27 4887.84270 4887.84266 0.04 R 28 4888.52247 4888.52223 0.24 R 29 4889.19682 4889.19635 0.48 R 30 4889.86519 4889.86493 0.26 R 31 4890.52815 4890.52788 0.27 R 32 4891.18541 4891.18512 0.29 R 33 4891.83684 4891.83656 0.28 R 34 4892.48228 4892.48210 0.18 R 35 4893.12179 4893.12166 0.13 R 36 4893.75514 4893.75513 0.01 R 37 4894.38217 4894.38243 -0.26 R 38 4895.00318 4895.00346 -0.28 R 39 4895.61797 4895.61813 -0.16 R 40 4896.22608 4896.22635 -0.27 R 41 4896.82797 4896.82802 -0.05 R 42 4897.42292 4897.42305 -0.13 R 43 4898.01102 4898.01135 -0.33 R 44 4898.59256 4898.59282 -0.26 R 45 4899.16705 4899.16738 -0.33 R 46 4899.73459 4899.73494 -0.35 R 47 4900.29489 4900.29541 -0.52 R 48 4900.84834 4900.84871 -0.37 R 49 4901.39481 4901.39475 0.06 R 50 4901.93301 4901.93345 -0.44 R 51 4902.46506 4902.46473 0.33 R 52 4902.98900 4902.98852 0.48 R 53 4903.50469 4903.50474 -0.05 R 54 4904.01294 4904.01332 -0.38 R 55 4904.51357 4904.51419 -0.62 R 56 4905.00734 4905.00729 0.05 R 57 4905.49289 4905.49257 0.32 R 58 4905.96972 4905.96995 -0.23 R 59 4906.43765 4906.43941 -1.76 R 60 4906.90054 4906.90087 -0.34 R 61 4907.35382 4907.35432 -0.50 R 62 4907.79959 4907.79970 -0.11 R 63 4908.23518 4908.23699 -1.81 R 64 4908.66250 4908.66616 -3.66 ? R 65 4909.08561 4909.08720 -1.59 0312e<--- 0200e band centerd at 4867.37cm-1 line obs calc obs-calc P 28 4839.55708 4839.55629 0.80 P 27 4840.73065 4840.72950 1.16 P 26 4841.89317 4841.88953 3.64 ? P 25 4843.03730 4843.03638 0.92 P 24 4844.16791 4844.17000 -2.10 P 23 4845.28879 4845.29039 -1.60 P 22 4846.39624 4846.39753 -1.29 P 21 4847.49268 4847.49138 1.30 ? P 20 4848.57297 4848.57195 1.03 P 19 4849.64083 4849.63919 1.64 P 16 4852.76273 4852.76085 1.88 P 14 4854.77376 4854.77506 -1.30 P 13 4855.76055 4855.76204 -1.50 P 12 4856.72880 4856.73559 -6.79 ? R 11 4876.04534 4876.04419 1.15 R 17 4879.64993 4879.65069 -0.76 R 20 4881.27159 4881.27121 0.38 R 21 4881.77977 4881.78437 -4.60 ? R 23 4882.76989 4882.77022 -0.34 R 24 4883.24403 4883.24294 1.09 R 27 4884.57923 4884.58038 -1.16 0312f<--- 0200e band centerd at 4867.37cm-1 line obs calc obs-calc Q 1 4867.35611 4867.35613 0.02 Q 2 4867.33204 4867.33437 2.33 ? Q 3 4867.30554 4867.30173 -3.82 ? Q 4 4867.25752 4867.25820 0.68 Q 5 4867.20107 4867.20380 2.73 ? Q 7 4867.06159 4867.06237 0.79 Q 8 4866.97518 4866.97535 0.17 Q 9 4866.87841 4866.87746 -0.95 Q 10 4866.76915 4866.76870 -0.45 Q 11 4866.64721 4866.64908 1.87 ? Q 12 4866.51812 4866.51860 0.47 Q 13 4866.37829 4866.37726 -1.03 Q 14 4866.22683 4866.22507 -1.76 Q 16 4865.88648 4865.88816 1.69 Q 18 4865.50799 4865.50791 -0.08 Q 19 4865.29486 4865.30154 6.68 ? Q 21 4864.85542 4864.85636 0.94 Q 22 4864.61702 4864.61756 0.54 Q 23 4864.36841 4864.36797 -0.44 Q 24 4864.10021 4864.10758 7.38 ? Q 25 4863.83711 4863.83642 -0.70 Q 26 4863.55197 4863.55448 2.50 ? Q 28 4862.95881 4862.95832 -0.50 Q 30 4862.31810 4862.31917 1.07 Q 32 4861.63759 4861.63713 -0.46 0332e<--- 0220e band centerd at 4874.74cm-1 line obs calc obs-calc P 20 4856.24721 4856.24794 -0.73 P 19 4857.29094 4857.28563 5.31 ? P 18 4858.31456 4858.31235 2.21 P 17 4859.33083 4859.32761 3.22 ? P 16 4860.33058 4860.33106 -0.47 P 15 4861.32122 4861.32242 -1.19 P 14 4862.30428 4862.30153 2.75 ? P 13 4863.26925 4863.26830 0.95 R 7 4880.81343 4880.81372 -0.29 R 10 4882.89577 4882.89496 0.81 R 12 4884.21847 4884.22049 -2.01 R 13 4884.86592 4884.86461 1.31 R 14 4885.49738 4885.49639 0.99 R 15 4886.11470 4886.11600 -1.30 R 16 4886.72342 4886.72370 -0.28 R 17 4887.31957 4887.31984 -0.27 R 19 4888.47974 4888.47947 0.27 0332f<--- 0220e band centerd at 4874.74cm-1 line obs calc obs-calc Q 4 4874.63529 4874.63584 0.54 Q 5 4874.57695 4874.57592 -1.03 Q 7 4874.41879 4874.42015 1.36 Q 8 4874.32554 4874.32432 -1.22 Q 9 4874.21584 4874.21653 0.69 Q 10 4874.08977 4874.09680 7.03 ? Q 12 4873.81641 4873.82151 5.10 ? Q 13 4873.66739 4873.66598 -1.41 Q 14 4873.49870 4873.49854 -0.16 Q 15 4873.31873 4873.31920 0.47 Q 16 4873.12723 4873.12798 0.75 Q 17 4872.92528 4872.92488 -0.40 Q 20 4872.24333 4872.24452 1.19 Q 21 4871.98773 4871.99409 6.36 ? Q 23 4871.46139 4871.45788 -3.52 ? Q 24 4871.17270 4871.17213 -0.57 Q 26 4870.56525 4870.56547 0.22 Q 27 4870.24553 4870.24460 -0.93 Q 30 4869.21159 4869.21208 0.49 3220e<--- 0000e band centerd at 4882.80cm-1 line obs calc obs-calc P 58 4831.82123 4831.82776 -6.53 ? P 56 4833.68064 4833.68407 -3.43 ? P 55 4834.61087 4834.61035 0.53 P 53 4836.45934 4836.45914 0.20 P 51 4838.30156 4838.30290 -1.34 P 50 4839.22307 4839.22286 0.21 P 48 4841.05957 4841.05886 0.70 P 45 4843.80154 4843.80271 -1.17 * P 44 4844.71425 4844.71451 -0.25 P 43 4845.62515 4845.62484 0.31 P 42 4846.53289 4846.53367 -0.78 P 41 4847.44065 4847.44097 -0.32 P 40 4848.34727 4848.34669 0.58 P 39 4849.25174 4849.25080 0.94 P 38 4850.15314 4850.15324 -0.10 P 37 4851.05526 4851.05399 1.27 P 36 4851.95375 4851.95300 0.75 P 35 4852.85170 4852.85022 1.48 P 34 4853.74557 4853.74561 -0.03 P 32 4855.52961 4855.53070 -1.09 P 30 4857.30645 4857.30791 -1.46 P 28 4859.07704 4859.07688 0.17 P 27 4859.95692 4859.95815 -1.24 P 26 4860.83654 4860.83723 -0.70 P 24 4862.58666 4862.58861 -1.95 ? P 22 4864.33185 4864.33067 1.18 R 21 4899.88317 4899.88307 0.10 R 24 4902.11103 4902.11095 0.08 R 25 4902.85000 4902.84864 1.36 R 26 4903.58315 4903.58393 -0.78 R 27 4904.31694 4904.31685 0.10 R 28 4905.04791 4905.04743 0.48 R 29 4905.77616 4905.77572 0.44 R 30 4906.50082 4906.50176 -0.94 R 31 4907.22509 4907.22558 -0.49 R 32 4907.95171 4907.94722 4.49 ? R 33 4908.66251 4908.66672 -4.22 ? R 34 4909.38363 4909.38412 -0.49 R 35 4910.09909 4910.09945 -0.36 R 37 4911.52448 4911.52407 0.41 R 38 4912.22816 4912.23342 -5.26 ? R 40 4913.64637 4913.64639 -0.02 ? R 41 4914.35045 4914.35007 0.38 R 42 4915.05008 4915.05191 -1.84 R 43 4915.74768 4915.75196 -4.28 ? R 44 4916.45165 4916.45022 1.43 R 46 4917.84135 4917.84151 -0.16 R 47 4918.53068 4918.53458 -3.90 ? R 48 4919.22522 4919.22594 -0.72 0202e<--- 0110e band centerd at 4892.61cm-1 line obs calc obs-calc P 48 4840.20730 4840.20947 -2.17 ? P 47 4841.59140 4841.59058 0.82 P 46 4842.96570 4842.95893 6.77 ? P 45 4844.31238 4844.31455 -2.17 P 43 4846.98951 4846.98772 1.79 P 42 4848.30208 4848.30533 -3.26 ? P 41 4849.61006 4849.61034 -0.28 P 40 4850.90071 4850.90277 -2.06 P 39 4852.18162 4852.18265 -1.03 P 38 4853.45227 4853.45002 2.25 P 37 4854.70548 4854.70491 0.57 P 36 4855.94673 4855.94735 -0.62 P 35 4857.17722 4857.17737 -0.15 P 34 4858.39545 4858.39501 0.44 P 32 4860.79319 4860.79325 -0.06 P 31 4861.97257 4861.97391 -1.34 P 30 4863.14262 4863.14231 0.32 P 29 4864.29796 4864.29847 -0.51 P 28 4865.44245 4865.44242 0.03 P 27 4866.57394 4866.57420 -0.26 P 26 4867.69603 4867.69382 2.21 P 25 4868.80125 4868.80132 -0.07 P 24 4869.89317 4869.89672 -3.55 ? P 23 4870.98343 4870.98005 3.38 ? P 22 4872.04758 4872.05132 -3.75 ? P 21 4873.11088 4873.11057 0.31 P 20 4874.15692 4874.15782 -0.90 P 19 4875.19304 4875.19308 -0.04 P 18 4876.21677 4876.21638 0.39 P 17 4877.22792 4877.22774 0.18 P 16 4878.22728 4878.22717 0.11 P 15 4879.21411 4879.21469 -0.58 P 14 4880.18953 4880.19032 -0.79 P 13 4881.15374 4881.15407 -0.33 P 12 4882.10625 4882.10595 0.30 P 11 4883.04545 4883.04598 -0.53 P 10 4883.97450 4883.97417 0.33 P 9 4884.89117 4884.89053 0.64 P 7 4886.68786 4886.68777 0.09 P 6 4887.56860 4887.56868 -0.08 P 5 4888.43829 4888.43777 0.52 P 4 4889.29547 4889.29506 0.41 P 3 4890.14032 4890.14055 -0.23 R 1 4894.18921 4894.19090 -1.69 ? R 3 4895.73000 4895.72832 1.68 ? R 4 4896.47936 4896.47927 0.09 R 5 4897.21846 4897.21837 0.09 R 7 4898.66014 4898.66097 -0.83 R 8 4899.36403 4899.36444 -0.41 R 9 4900.05654 4900.05600 0.54 R 10 4900.73581 4900.73564 0.17 R 12 4902.05933 4902.05905 0.28 R 13 4902.70343 4902.70279 0.64 R 14 4903.33454 4903.33453 0.01 R 15 4903.95381 4903.95423 -0.42 R 16 4904.56215 4904.56187 0.28 R 17 4905.15739 4905.15743 -0.04 R 18 4905.74057 4905.74088 -0.31 R 19 4906.31214 4906.31219 -0.05 R 20 4906.87114 4906.87134 -0.20 R 21 4907.41826 4907.41828 -0.02 R 22 4907.95171 4907.95300 -1.29 R 23 4908.47468 4908.47546 -0.78 R 24 4908.98576 4908.98562 0.14 R 25 4909.48347 4909.48346 0.02 R 26 4909.96846 4909.96893 -0.47 R 27 4910.44262 4910.44200 0.62 R 28 4910.90263 4910.90265 -0.02 R 29 4911.35124 4911.35082 0.42 R 30 4911.78679 4911.78648 0.31 R 31 4912.20991 4912.20960 0.31 R 32 4912.62043 4912.62014 0.29 R 33 4913.01879 4913.01805 0.74 R 34 4913.40327 4913.40331 -0.04 R 35 4913.77993 4913.77586 4.07 ? R 36 4914.13680 4914.13568 1.12 R 37 4914.48312 4914.48271 0.41 R 38 4914.81642 4914.81693 -0.51 R 39 4915.13685 4915.13829 -1.44 R 40 4915.44682 4915.44675 0.07 R 41 4915.74767 4915.74227 5.40 ? R 44 4916.55104 4916.55082 0.22 R 45 4916.79456 4916.79420 0.36 0202e<--- 0110f band centerd at 4892.61cm-1 line obs calc obs-calc Q 1 4892.59338 4892.59331 0.06 Q 2 4892.56755 4892.56670 0.85 Q 3 4892.52446 4892.52677 -2.31 Q 5 4892.40675 4892.40697 -0.22 Q 6 4892.32656 4892.32709 -0.53 Q 7 4892.23402 4892.23388 0.15 Q 8 4892.12817 4892.12732 0.85 Q 9 4892.00795 4892.00741 0.54 Q 10 4891.87440 4891.87415 0.26 Q 11 4891.72793 4891.72751 0.42 Q 12 4891.56773 4891.56748 0.25 Q 13 4891.39427 4891.39406 0.22 Q 14 4891.20459 4891.20722 -2.62 Q 15 4891.00694 4891.00694 0.00 Q 16 4890.79397 4890.79322 0.75 Q 17 4890.56621 4890.56602 0.19 Q 18 4890.32562 4890.32534 0.28 Q 19 4890.07165 4890.07114 0.51 Q 20 4889.80397 4889.80342 0.55 Q 21 4889.52235 4889.52213 0.22 Q 22 4889.22706 4889.22726 -0.19 Q 23 4888.91916 4888.91878 0.38 Q 24 4888.59682 4888.59666 0.16 Q 25 4888.26131 4888.26088 0.43 Q 26 4887.91183 4887.91140 0.43 Q 27 4887.54839 4887.54820 0.19 Q 29 4886.77985 4886.78048 -0.63 Q 30 4886.37546 4886.37589 -0.43 Q 31 4885.95728 4885.95745 -0.17 Q 32 4885.52528 4885.52510 0.18 Q 34 4884.61793 4884.61855 -0.62 Q 35 4884.14392 4884.14427 -0.36 Q 36 4883.65536 4883.65593 -0.57 Q 38 4882.63234 4882.63690 -4.55 ? Q 39 4882.10625 4882.10611 0.14 Q 40 4881.56007 4881.56109 -1.02 Q 41 4881.00369 4881.00177 1.92 Q 42 4880.42785 4880.42813 -0.28 Q 43 4879.84015 4879.84009 0.06 Q 44 4879.23508 4879.23762 -2.54 ? Q 45 4878.62061 4878.62065 -0.04 0222e<--- 0110e band centerd at 4902.54cm-1 line obs calc obs-calc P 45 4855.08483 4855.08496 -0.13 P 44 4856.37518 4856.37638 -1.20 P 42 4858.93086 4858.92830 2.56 P 41 4860.18889 4860.18872 0.17 P 40 4861.43499 4861.43874 -3.75 ? P 39 4862.67698 4862.67831 -1.33 P 38 4863.91145 4863.90738 4.07 ? P 37 4865.13130 4865.12594 5.36 ? P 36 4866.33436 4866.33393 0.43 P 35 4867.53017 4867.53133 -1.16 P 34 4868.71809 4868.71809 0.00 P 33 4869.89317 4869.89419 -1.02 P 32 4871.06163 4871.05958 2.05 P 31 4872.21464 4872.21424 0.40 P 30 4873.35893 4873.35813 0.80 P 29 4874.49187 4874.49123 0.64 P 28 4875.61257 4875.61349 -0.92 P 27 4876.72501 4876.72490 0.11 P 25 4878.91508 4878.91501 0.07 P 24 4879.99187 4879.99366 -1.79 P 23 4881.06163 4881.06134 0.29 P 21 4883.16300 4883.16369 -0.69 P 20 4884.19830 4884.19831 -0.01 P 19 4885.22182 4885.22185 -0.03 P 18 4886.23411 4886.23431 -0.20 P 17 4887.23529 4887.23565 -0.36 P 16 4888.22588 4888.22586 0.02 P 14 4890.17353 4890.17280 0.73 P 13 4891.13069 4891.12949 1.20 P 12 4892.07509 4892.07498 0.11 P 11 4893.01023 4893.00925 0.98 P 10 4893.93313 4893.93228 0.85 P 9 4894.84458 4894.84406 0.52 P 7 4896.63274 4896.63383 -1.09 P 6 4897.51072 4897.51179 -1.07 P 4 4899.23166 4899.23381 -2.15 P 2 4900.91144 4900.91059 0.85 R 2 4904.90270 4904.90427 -1.57 R 3 4905.66482 4905.66900 -4.18 ? R 5 4907.16448 4907.16443 0.05 R 6 4907.89529 4907.89514 0.16 R 8 4909.32314 4909.32255 0.59 R 9 4910.01993 4910.01927 0.66 R 10 4910.70489 4910.70467 0.22 R 11 4911.37904 4911.37876 0.29 R 12 4912.04177 4912.04154 0.23 R 13 4912.69317 4912.69302 0.15 R 14 4913.33353 4913.33322 0.31 R 16 4914.57990 4914.57980 0.10 R 17 4915.18576 4915.18620 -0.44 R 18 4915.78183 4915.78137 0.46 R 19 4916.36464 4916.36531 -0.67 R 20 4916.93852 4916.93804 0.48 R 21 4917.50049 4917.49958 0.91 R 22 4918.04940 4918.04994 -0.54 R 23 4918.58909 4918.58914 -0.06 R 25 4919.63688 4919.63415 2.73 R 27 4920.63289 4920.63477 -1.88 R 28 4921.11793 4921.11848 -0.55 R 29 4921.59011 4921.59115 -1.04 R 30 4922.05285 4922.05282 0.03 R 31 4922.50321 4922.50350 -0.29 R 32 4922.94236 4922.94322 -0.86 R 33 4923.37208 4923.37201 0.07 R 34 4923.79069 4923.78989 0.80 R 35 4924.19555 4924.19689 -1.34 R 37 4924.97799 4924.97837 -0.38 R 38 4925.35828 4925.35290 5.38 ? R 39 4925.71791 4925.71667 1.24 R 40 4926.07181 4926.06971 2.10 R 41 4926.41115 4926.41205 -0.90 R 42 4926.74350 4926.74372 -0.22 R 45 4927.67453 4927.67505 -0.52 R 46 4927.96444 4927.96438 0.06 0222e<--- 0110f band centerd at 4902.54cm-1 line obs calc obs-calc Q 2 4902.50599 4902.50425 1.75 ? Q 3 4902.46506 4902.46579 -0.73 Q 4 4902.41633 4902.41452 1.81 Q 5 4902.35042 4902.35043 -0.01 Q 6 4902.27323 4902.27354 -0.31 Q 7 4902.18391 4902.18385 0.06 Q 8 4902.08140 4902.08137 0.03 Q 9 4901.96596 4901.96610 -0.14 Q 10 4901.83742 4901.83805 -0.63 Q 11 4901.69687 4901.69723 -0.36 Q 12 4901.54336 4901.54366 -0.30 Q 13 4901.37829 4901.37735 0.95 Q 14 4901.19810 4901.19830 -0.20 Q 15 4901.00310 4901.00653 -3.43 ? Q 16 4900.80438 4900.80206 2.32 Q 17 4900.58462 4900.58490 -0.28 Q 18 4900.35471 4900.35507 -0.36 Q 19 4900.11192 4900.11258 -0.66 Q 20 4899.85713 4899.85746 -0.33 Q 21 4899.58918 4899.58972 -0.54 Q 22 4899.30928 4899.30939 -0.11 Q 23 4899.01625 4899.01648 -0.24 Q 24 4898.71044 4898.71102 -0.58 Q 25 4898.39246 4898.39303 -0.57 Q 26 4898.06224 4898.06254 -0.30 Q 27 4897.71934 4897.71957 -0.22 Q 28 4897.36409 4897.36414 -0.05 Q 29 4896.99533 4896.99629 -0.96 Q 30 4896.61664 4896.61604 0.60 Q 31 4896.22603 4896.22343 2.60 ? Q 32 4895.81930 4895.81848 0.83 Q 33 4895.39834 4895.40122 -2.87 ? Q 34 4894.97386 4894.97168 2.18 Q 36 4894.07629 4894.07592 0.37 Q 37 4893.61016 4893.60977 0.40 Q 39 4892.64077 4892.64108 -0.31 Q 41 4891.62205 4891.62415 -2.10 Q 42 4891.09813 4891.09770 0.43 Q 45 4889.44708 4889.44684 0.23 Q 46 4888.87295 4888.87288 0.08 Q 47 4888.28992 4888.28714 2.79 ? Q 48 4887.68397 4887.68968 -5.71 ? Q 49 4887.07267 4887.08054 -7.87 ? 0222f<--- 0110e band centerd at 4902.54cm-1 line obs calc obs-calc Q 2 4902.50599 4902.50946 -3.46 ? Q 4 4902.42720 4902.43005 -2.85 ? Q 5 4902.37239 4902.37334 -0.95 Q 6 4902.30441 4902.30528 -0.86 Q 7 4902.22548 4902.22587 -0.39 Q 8 4902.13458 4902.13512 -0.55 Q 9 4902.03260 4902.03303 -0.43 Q 10 4901.92112 4901.91959 1.53 Q 12 4901.65835 4901.65869 -0.34 Q 13 4901.51107 4901.51121 -0.14 Q 14 4901.35233 4901.35240 -0.07 Q 15 4901.18304 4901.18223 0.81 Q 16 4901.00310 4901.00072 2.37 Q 17 4900.80438 4900.80787 -3.49 * Q 19 4900.38799 4900.38811 -0.12 Q 20 4900.16102 4900.16121 -0.19 Q 21 4899.92299 4899.92296 0.03 Q 22 4899.67283 4899.67336 -0.54 Q 24 4899.14018 4899.14012 0.06 Q 25 4898.85684 4898.85647 0.37 Q 26 4898.56204 4898.56146 0.57 Q 27 4898.25495 4898.25511 -0.16 Q 28 4897.93855 4897.93740 1.14 Q 29 4897.60828 4897.60834 -0.06 Q 30 4897.26762 4897.26792 -0.30 Q 31 4896.91618 4896.91615 0.03 Q 32 4896.55312 4896.55302 0.10 Q 33 4896.17727 4896.17854 -1.26 Q 34 4895.79148 4895.79269 -1.22 Q 35 4895.39834 4895.39549 2.86 ? Q 37 4894.56608 4894.56700 -0.92 Q 38 4894.13570 4894.13571 -0.01 Q 39 4893.69232 4893.69306 -0.74 Q 41 4892.77563 4892.77367 1.96 Q 42 4892.29798 4892.29693 1.06 Q 43 4891.80234 4891.80882 -6.47 ? Q 44 4891.30916 4891.30934 -0.18 Q 45 4890.79397 4890.79849 -4.52 ? Q 46 4890.27515 4890.27626 -1.11 Q 47 4889.74319 4889.74267 0.51 0222f<--- 0110f band centerd at 4902.54cm-1 line obs calc obs-calc P 44 4854.75271 4854.75248 0.23 P 43 4856.10870 4856.11223 -3.53 ? P 42 4857.45216 4857.45929 -7.13 ? P 41 4858.79402 4858.79366 0.37 P 40 4860.11464 4860.11533 -0.68 P 39 4861.42238 4861.42430 -1.93 P 37 4864.00382 4864.00416 -0.34 P 35 4866.53376 4866.53321 0.55 P 34 4867.78014 4867.77868 1.46 P 32 4870.23036 4870.23149 -1.13 P 31 4871.43907 4871.43883 0.24 P 30 4872.63318 4872.63345 -0.28 P 29 4873.81642 4873.81536 1.06 P 28 4874.98540 4874.98454 0.86 P 27 4876.14073 4876.14100 -0.28 P 25 4878.41602 4878.41573 0.29 P 24 4879.53354 4879.53400 -0.46 P 23 4880.63894 4880.63953 -0.59 P 22 4881.73204 4881.73232 -0.28 P 21 4882.81250 4882.81236 0.13 P 20 4883.87953 4883.87966 -0.13 P 19 4884.93981 4884.93421 5.60 ? P 17 4887.00518 4887.00504 0.15 P 16 4888.02116 4888.02131 -0.15 P 15 4889.02486 4889.02482 0.05 P 14 4890.01410 4890.01556 -1.46 P 12 4891.95959 4891.95871 0.88 P 11 4892.91057 4892.91112 -0.55 P 10 4893.85120 4893.85074 0.47 P 9 4894.77895 4894.77757 1.38 P 8 4895.69078 4895.69162 -0.83 P 7 4896.59325 4896.59286 0.39 P 6 4897.47933 4897.48131 -1.98 P 5 4898.35705 4898.35695 0.10 P 4 4899.21806 4899.21978 -1.73 R 2 4904.90271 4904.90066 2.05 R 3 4905.66482 4905.66088 3.94 ? R 4 4906.40742 4906.40826 -0.85 R 5 4907.14440 4907.14280 1.60 R 6 4907.86477 4907.86448 0.29 R 7 4908.57315 4908.57330 -0.16 R 8 4909.26924 4909.26927 -0.03 R 9 4909.95289 4909.95237 0.53 R 10 4910.62260 4910.62260 0.00 R 12 4911.92443 4911.92444 -0.01 R 13 4912.55606 4912.55604 0.02 R 14 4913.17495 4913.17476 0.19 R 15 4913.77994 4913.78058 -0.65 R 17 4914.95376 4914.95355 0.21 R 18 4915.52077 4915.52068 0.09 R 19 4916.07533 4916.07490 0.43 R 20 4916.61628 4916.61622 0.07 R 21 4917.14444 4917.14461 -0.17 R 22 4917.65969 4917.66009 -0.40 R 23 4918.16237 4918.16264 -0.27 R 24 4918.65214 4918.65226 -0.12 R 25 4919.13055 4919.12895 1.61 R 26 4919.59214 4919.59269 -0.56 R 27 4920.04320 4920.04350 -0.30 R 28 4920.48107 4920.48135 -0.29 R 29 4920.90134 4920.90625 -4.91 ? R 30 4921.31803 4921.31819 -0.16 R 31 4921.72020 4921.71716 3.04 ? R 32 4922.10416 4922.10317 1.00 R 33 4922.47453 4922.47619 -1.67 R 34 4922.83281 4922.83624 -3.43 ? R 35 4923.18250 4923.18330 -0.81 R 36 4923.51925 4923.51737 1.89 R 37 4923.83976 4923.83843 1.32 R 38 4924.14439 4924.14649 -2.10 R 40 4924.72539 4924.72357 1.82 R 41 4924.99329 4924.99258 0.71 R 42 4925.24743 4925.24855 -1.12 0112e<--- 0000e band centerd at 4930.52cm-1 line obs calc obs-calc P 61 4857.60833 4857.60718 1.15 P 60 4859.18785 4859.18581 2.04 P 59 4860.75087 4860.75175 -0.88 P 56 4865.37632 4865.37340 2.92 ? P 55 4866.88829 4866.88853 -0.24 P 54 4868.39101 4868.39094 0.07 P 51 4872.82116 4872.82182 -0.66 P 50 4874.27614 4874.27331 2.83 * P 49 4875.71221 4875.71205 0.16 P 48 4877.13927 4877.13804 1.23 P 46 4879.95190 4879.95176 0.14 P 45 4881.34007 4881.33947 0.60 P 44 4882.71311 4882.71442 -1.31 P 43 4884.07711 4884.07659 0.52 P 42 4885.42616 4885.42599 0.17 P 41 4886.76311 4886.76260 0.51 P 40 4888.08663 4888.08644 0.19 P 39 4889.39762 4889.39748 0.14 P 38 4890.69578 4890.69573 0.05 P 37 4891.98134 4891.98119 0.15 P 36 4893.25393 4893.25385 0.08 P 35 4894.51385 4894.51371 0.14 P 34 4895.76080 4895.76076 0.04 P 33 4896.99533 4896.99500 0.33 P 32 4898.21633 4898.21643 -0.10 P 31 4899.42485 4899.42504 -0.19 P 30 4900.62068 4900.62083 -0.15 P 29 4901.80328 4901.80381 -0.53 P 28 4902.97407 4902.97395 0.12 P 27 4904.13093 4904.13127 -0.34 P 26 4905.27570 4905.27576 -0.06 P 25 4906.40741 4906.40741 0.00 P 24 4907.52604 4907.52622 -0.18 P 23 4908.63212 4908.63219 -0.07 P 22 4909.72515 4909.72532 -0.17 P 21 4910.80552 4910.80560 -0.08 P 20 4911.87292 4911.87303 -0.11 P 19 4912.92753 4912.92761 -0.08 P 18 4913.96892 4913.96933 -0.41 P 17 4914.99807 4914.99819 -0.12 P 16 4916.01423 4916.01419 0.04 P 15 4917.01728 4917.01732 -0.04 P 14 4918.00757 4918.00758 -0.01 P 13 4918.98506 4918.98496 0.10 P 12 4919.94955 4919.94947 0.08 P 11 4920.90133 4920.90110 0.23 P 10 4921.83991 4921.83985 0.06 P 9 4922.76572 4922.76571 0.01 P 8 4923.67733 4923.67868 -1.35 P 7 4924.57894 4924.57876 0.18 P 6 4925.46612 4925.46594 0.18 P 5 4926.34033 4926.34021 0.12 P 4 4927.20176 4927.20159 0.17 P 3 4928.05032 4928.05005 0.27 P 2 4928.88568 4928.88560 0.08 R 0 4931.31496 4931.31474 0.22 R 1 4932.09893 4932.09861 0.32 R 2 4932.86987 4932.86954 0.33 R 3 4933.62762 4933.62753 0.09 R 4 4934.37293 4934.37259 0.34 R 5 4935.10475 4935.10470 0.05 R 6 4935.82402 4935.82386 0.16 R 7 4936.53020 4936.53007 0.13 R 8 4937.22340 4937.22332 0.08 R 9 4937.90371 4937.90361 0.10 R 10 4938.57062 4938.57093 -0.31 R 11 4939.22525 4939.22528 -0.03 R 12 4939.86668 4939.86666 0.02 R 13 4940.49505 4940.49506 -0.01 R 14 4941.11041 4941.11047 -0.06 R 15 4941.71290 4941.71290 0.00 R 16 4942.30229 4942.30233 -0.04 R 17 4942.87864 4942.87876 -0.12 R 18 4943.44211 4943.44220 -0.09 R 19 4943.99249 4943.99262 -0.13 R 20 4944.52987 4944.53003 -0.16 R 21 4945.05423 4945.05443 -0.20 R 22 4945.56570 4945.56581 -0.11 R 23 4946.06408 4946.06416 -0.08 R 24 4946.54937 4946.54947 -0.10 R 25 4947.02178 4947.02176 0.02 R 27 4947.92703 4947.92720 -0.17 R 28 4948.36030 4948.36035 -0.05 R 29 4948.78040 4948.78045 -0.05 R 30 4949.18734 4949.18749 -0.15 R 31 4949.57941 4949.58146 -2.05 ? R 32 4949.96295 4949.96237 0.58 R 33 4950.33035 4950.33021 0.14 R 35 4951.02688 4951.02665 0.23 R 36 4951.35542 4951.35525 0.17 R 37 4951.66959 4951.67075 -1.16 R 38 4951.97341 4951.97317 0.24 R 39 4952.26263 4952.26249 0.14 R 40 4952.53952 4952.53870 0.82 R 41 4952.80078 4952.80182 -1.04 R 42 4953.05224 4953.05182 0.42 R 43 4953.28958 4953.28871 0.87 R 44 4953.51482 4953.51249 2.33 ? R 47 4954.10546 4954.10510 0.36 R 48 4954.27717 4954.27639 0.78 R 49 4954.43419 4954.43455 -0.36 R 50 4954.57854 4954.57957 -1.03 R 51 4954.71070 4954.71146 -0.76 R 53 4954.93401 4954.93582 -1.81 R 55 4955.10821 4955.10763 0.58 R 56 4955.17347 4955.17382 -0.35 R 57 4955.22365 4955.22686 -3.21 ? R 58 4955.26311 4955.26676 -3.65 ? R 59 4955.29310 4955.29351 -0.41 R 60 4955.30642 4955.30712 -0.70 0112f<--- 0000e band centerd at 4930.52cm-1 line obs calc obs-calc Q 1 4930.50649 4930.50659 -0.10 Q 2 4930.48380 4930.48360 0.20 Q 3 4930.44914 4930.44912 0.02 Q 4 4930.40285 4930.40314 -0.29 Q 5 4930.34568 4930.34568 0.01 Q 6 4930.27644 4930.27671 -0.28 Q 7 4930.19629 4930.19625 0.03 Q 8 4930.10429 4930.10430 -0.01 Q 9 4930.00085 4930.00085 0.00 Q 10 4929.88587 4929.88591 -0.04 Q 11 4929.75946 4929.75946 0.00 Q 12 4929.62147 4929.62153 -0.06 Q 13 4929.47204 4929.47209 -0.05 Q 14 4929.31110 4929.31116 -0.06 Q 15 4929.13871 4929.13872 -0.02 Q 16 4928.95469 4928.95479 -0.10 Q 17 4928.75930 4928.75935 -0.05 Q 18 4928.55240 4928.55242 -0.02 Q 19 4928.33395 4928.33398 -0.02 Q 20 4928.10400 4928.10404 -0.04 Q 21 4927.86261 4927.86259 0.02 Q 22 4927.60971 4927.60964 0.08 Q 23 4927.34519 4927.34518 0.01 Q 24 4927.06923 4927.06921 0.02 Q 25 4926.78170 4926.78173 -0.03 Q 26 4926.48279 4926.48275 0.04 Q 27 4926.17221 4926.17225 -0.03 Q 28 4925.85036 4925.85023 0.12 Q 29 4925.51676 4925.51670 0.05 Q 30 4925.17167 4925.17166 0.01 Q 31 4924.81513 4924.81510 0.03 Q 32 4924.44703 4924.44702 0.01 Q 33 4924.06428 4924.06741 -3.13 ? Q 34 4923.67733 4923.67629 1.04 Q 35 4923.27362 4923.27364 -0.02 Q 36 4922.85954 4922.85946 0.08 Q 37 4922.43391 4922.43375 0.16 Q 38 4921.99650 4921.99652 -0.02 Q 39 4921.54792 4921.54775 0.18 Q 40 4921.08759 4921.08744 0.15 Q 41 4920.61566 4920.61560 0.05 Q 42 4920.13273 4920.13222 0.51 Q 43 4919.63688 4919.63730 -0.42 Q 44 4919.13055 4919.13084 -0.29 Q 45 4918.61290 4918.61283 0.07 Q 46 4918.08326 4918.08328 -0.01 Q 47 4917.54217 4917.54217 0.00 Q 48 4916.98996 4916.98951 0.45 Q 49 4916.42530 4916.42530 0.01 Q 50 4915.84905 4915.84952 -0.47 Q 51 4915.26201 4915.26219 -0.18 Q 52 4914.66283 4914.66329 -0.47 Q 53 4914.05254 4914.05283 -0.29 Q 54 4913.43064 4913.43080 -0.17 Q 55 4912.79680 4912.79720 -0.40 Q 56 4912.15165 4912.15203 -0.38 Q 57 4911.49513 4911.49527 -0.14 Q 59 4910.14734 4910.14702 0.32 Q 60 4909.45543 4909.45552 -0.09 Q 61 4908.75456 4908.75243 2.13 ? Q 62 4908.03862 4908.03774 0.87 5000e<--- 1000e band centerd at 4963.02cm-1 line obs calc obs-calc P 50 4911.63777 4911.63722 0.55 P 49 4912.88436 4912.88362 0.74 P 48 4914.12140 4914.12140 -0.01 P 47 4915.35031 4915.35052 -0.21 P 46 4916.57220 4916.57094 1.26 P 45 4917.78153 4917.78262 -1.09 P 44 4918.98506 4918.98553 -0.47 ? P 43 4920.18109 4920.17963 1.46 P 42 4921.36548 4921.36490 0.58 P 41 4922.54124 4922.54131 -0.07 P 40 4923.70748 4923.70885 -1.37 P 39 4924.86695 4924.86748 -0.53 P 38 4926.01733 4926.01719 0.14 P 37 4927.15839 4927.15796 0.43 P 36 4928.28993 4928.28978 0.16 P 35 4929.41274 4929.41262 0.12 P 34 4930.52531 4930.52649 -1.18 P 33 4931.63161 4931.63136 0.25 P 32 4932.72763 4932.72724 0.39 P 31 4933.81432 4933.81410 0.22 P 30 4934.89227 4934.89195 0.32 P 29 4935.96090 4935.96077 0.13 P 28 4937.02022 4937.02057 -0.35 P 27 4938.07158 4938.07133 0.25 P 26 4939.11317 4939.11306 0.11 P 25 4940.14533 4940.14575 -0.42 P 24 4941.16959 4941.16940 0.19 P 23 4942.18368 4942.18400 -0.32 P 22 4943.18913 4943.18957 -0.44 P 20 4945.17356 4945.17356 0.00 P 19 4946.15220 4946.15199 0.21 P 18 4947.12133 4947.12137 -0.04 P 17 4948.08188 4948.08171 0.17 P 16 4949.03337 4949.03301 0.36 P 14 4950.90805 4950.90847 -0.42 P 13 4951.83245 4951.83264 -0.19 P 11 4953.65362 4953.65384 -0.22 P 10 4954.55095 4954.55087 0.08 P 9 4955.43905 4955.43886 0.19 P 8 4956.31821 4956.31781 0.40 P 7 4957.18753 4957.18771 -0.18 P 6 4958.04884 4958.04856 0.28 P 5 4958.90046 4958.90037 0.09 P 3 4960.57704 4960.57683 0.21 P 2 4961.40125 4961.40147 -0.22 R 0 4963.81862 4963.82105 -2.43 ? R 1 4964.60889 4964.60944 -0.55 R 2 4965.39266 4965.38876 3.90 ? R 4 4966.92037 4966.92014 0.23 R 5 4967.67236 4967.67221 0.15 R 6 4968.41512 4968.41517 -0.05 R 7 4969.14875 4969.14903 -0.28 R 8 4969.87418 4969.87378 0.40 R 9 4970.58945 4970.58942 0.03 R 10 4971.29624 4971.29593 0.31 R 11 4971.99324 4971.99331 -0.07 R 14 4974.03047 4974.03058 -0.11 R 15 4974.69065 4974.69136 -0.71 R 17 4975.98530 4975.98539 -0.09 R 18 4976.61893 4976.61864 0.29 R 19 4977.24257 4977.24268 -0.12 R 20 4977.85746 4977.85753 -0.07 R 21 4978.46312 4978.46317 -0.05 R 22 4979.05937 4979.05960 -0.23 R 23 4979.64704 4979.64680 0.24 R 24 4980.22163 4980.22478 -3.15 * R 25 4980.79376 4980.79352 0.24 R 27 4981.90367 4981.90329 0.38 R 28 4982.44407 4982.44431 -0.24 R 29 4982.97826 4982.97608 2.18 ? R 30 4983.49946 4983.49861 0.85 R 31 4984.01124 4984.01188 -0.64 R 32 4984.51643 4984.51591 0.52 R 34 4985.49620 4985.49624 -0.04 R 35 4985.97191 4985.97254 -0.63 R 36 4986.43849 4986.43961 -1.12 R 37 4986.89867 4986.89747 1.20 R 41 4988.64109 4988.63689 4.20 ? R 43 4989.45370 4989.45163 2.07 R 44 4989.84326 4989.84533 -2.07 R 46 4990.60363 4990.60552 -1.89 5000e<--- 0200e band centerd at 4975.39cm-1 line obs calc obs-calc P 42 4933.00661 4933.00657 0.04 P 41 4934.22343 4934.22056 2.87 ? P 40 4935.42331 4935.42408 -0.77 P 39 4936.61800 4936.61715 0.85 P 38 4937.80025 4937.79984 0.41 P 37 4938.97234 4938.97218 0.17 P 35 4941.28501 4941.28598 -0.98 P 34 4942.42846 4942.42754 0.92 P 33 4943.55825 4943.55892 -0.67 P 32 4944.67955 4944.68016 -0.61 P 31 4945.79176 4945.79130 0.45 P 30 4946.89177 4946.89239 -0.62 P 29 4947.98357 4947.98346 0.11 P 28 4949.06327 4949.06455 -1.28 P 27 4950.13611 4950.13569 0.42 P 26 4951.19723 4951.19691 0.31 P 24 4953.28959 4953.28977 -0.19 P 23 4954.32204 4954.32147 0.58 P 22 4955.34292 4955.34338 -0.46 P 21 4956.35673 4956.35553 1.20 P 20 4957.35769 4957.35796 -0.28 P 19 4958.35168 4958.35069 0.99 P 18 4959.33376 4959.33375 0.01 P 17 4960.30741 4960.30715 0.26 P 16 4961.27117 4961.27092 0.25 P 14 4963.16956 4963.16966 -0.10 P 13 4964.10493 4964.10466 0.27 P 12 4965.03004 4965.03010 -0.06 P 11 4965.94597 4965.94600 -0.04 P 10 4966.85192 4966.85238 -0.46 P 9 4967.74910 4967.74923 -0.13 P 8 4968.63650 4968.63657 -0.07 P 7 4969.51495 4969.51442 0.54 P 6 4970.38277 4970.38277 0.00 P 5 4971.24107 4971.24163 -0.56 P 4 4972.09212 4972.09100 1.11 P 3 4972.93177 4972.93089 0.88 P 2 4973.76324 4973.76130 1.94 P 1 4974.58048 4974.58221 -1.73 R 1 4976.98956 4976.98799 1.57 R 2 4977.77008 4977.77090 -0.82 R 3 4978.54354 4978.54429 -0.75 R 4 4979.30777 4979.30815 -0.37 R 5 4980.06240 4980.06245 -0.05 R 7 4981.54124 4981.54236 -1.12 R 8 4982.26790 4982.26792 -0.02 R 9 4982.97827 4982.98387 -5.60 ? R 10 4983.68949 4983.69017 -0.68 R 12 4985.07275 4985.07376 -1.01 R 13 4985.75063 4985.75099 -0.36 R 14 4986.41401 4986.41848 -4.47 ? R 17 4988.36471 4988.36219 2.52 ? R 18 4988.99005 4988.99039 -0.35 R 19 4989.60917 4989.60870 0.48 R 20 4990.21050 4990.21706 -6.56 ? R 21 4990.81663 4990.81544 1.19 R 22 4991.40393 4991.40380 0.13 R 23 4991.98237 4991.98211 0.26 R 24 4992.54943 4992.55032 -0.89 R 25 4993.10772 4993.10839 -0.66 R 26 4993.65660 4993.65627 0.33 R 27 4994.19550 4994.19392 1.58 ? R 28 4994.72056 4994.72130 -0.74 R 29 4995.23351 4995.23836 -4.85 ? R 31 4996.24158 4996.24132 0.26 R 32 4996.72718 4996.72713 0.06 R 33 4997.20431 4997.20242 1.89 R 34 4997.66627 4997.66714 -0.87 R 35 4998.12231 4998.12125 1.06 R 36 4998.56347 4998.56469 -1.23 4000e<--- 0000e band centerd at 4976.65cm-1 line obs calc obs-calc P 69 4899.77229 4899.77522 -2.93 ? P 67 4902.62650 4902.62521 1.29 P 66 4904.03633 4904.03602 0.31 P 65 4905.43792 4905.43737 0.55 P 64 4906.83017 4906.82923 0.94 P 63 4908.21196 4908.21160 0.36 P 62 4909.58506 4909.58448 0.58 P 61 4910.94840 4910.94785 0.56 P 60 4912.30190 4912.30171 0.19 P 59 4913.64637 4913.64607 0.30 P 57 4916.30628 4916.30627 0.01 P 56 4917.62231 4917.62213 0.19 P 55 4918.92862 4918.92849 0.13 P 54 4920.22544 4920.22537 0.07 P 53 4921.51282 4921.51279 0.04 P 52 4922.79083 4922.79074 0.10 P 50 4925.31858 4925.31830 0.28 P 49 4926.56816 4926.56795 0.21 P 48 4927.80832 4927.80819 0.14 P 47 4929.03920 4929.03903 0.17 P 46 4930.26131 4930.26051 0.80 P 45 4931.47291 4931.47263 0.28 P 44 4932.67528 4932.67542 -0.14 P 43 4933.86880 4933.86889 -0.09 P 42 4935.05315 4935.05306 0.09 P 41 4936.22817 4936.22796 0.21 P 40 4937.39353 4937.39360 -0.07 P 39 4938.55005 4938.55001 0.04 P 38 4939.69725 4939.69720 0.05 P 37 4940.83521 4940.83519 0.02 P 36 4941.96414 4941.96402 0.12 P 35 4943.08384 4943.08370 0.14 P 34 4944.19436 4944.19424 0.12 P 33 4945.29579 4945.29569 0.11 P 32 4946.38804 4946.38804 0.00 P 31 4947.47153 4947.47133 0.20 P 30 4948.54565 4948.54557 0.08 P 29 4949.61092 4949.61080 0.12 P 28 4950.66697 4950.66701 -0.05 P 27 4951.71421 4951.71425 -0.04 P 26 4952.75246 4952.75252 -0.06 P 25 4953.78176 4953.78185 -0.09 P 24 4954.80221 4954.80225 -0.04 P 23 4955.81357 4955.81374 -0.17 P 22 4956.81641 4956.81633 0.08 P 21 4957.81007 4957.81006 0.01 P 20 4958.79484 4958.79492 -0.08 P 19 4959.77084 4959.77094 -0.10 P 18 4960.73795 4960.73813 -0.18 P 17 4961.69639 4961.69650 -0.12 P 16 4962.64613 4962.64608 0.05 P 15 4963.58663 4963.58686 -0.23 P 14 4964.51885 4964.51886 -0.01 P 13 4965.44198 4965.44209 -0.11 P 12 4966.35669 4966.35656 0.13 P 11 4967.26207 4967.26227 -0.20 P 10 4968.15926 4968.15925 0.01 P 9 4969.04732 4969.04748 -0.16 P 8 4969.92690 4969.92699 -0.09 P 7 4970.79782 4970.79776 0.06 P 6 4971.65988 4971.65981 0.07 P 5 4972.51319 4972.51314 0.05 P 4 4973.35793 4973.35774 0.19 P 3 4974.19392 4974.19363 0.29 P 2 4975.02105 4975.02079 0.26 P 1 4975.83961 4975.83924 0.37 R 0 4977.44991 4977.44994 -0.03 R 1 4978.24239 4978.24219 0.20 R 2 4979.02583 4979.02570 0.13 R 3 4979.80060 4979.80046 0.14 R 4 4980.56662 4980.56646 0.16 R 5 4981.32379 4981.32370 0.09 R 6 4982.07221 4982.07216 0.05 R 7 4982.81186 4982.81184 0.02 R 8 4983.54266 4983.54271 -0.05 R 9 4984.26452 4984.26478 -0.26 R 10 4984.97809 4984.97801 0.08 R 11 4985.68244 4985.68241 0.03 R 12 4986.37802 4986.37794 0.08 R 13 4987.06457 4987.06460 -0.03 R 14 4987.74207 4987.74236 -0.29 R 15 4988.41082 4988.41121 -0.39 R 16 4989.07110 4989.07113 -0.03 R 17 4989.72205 4989.72209 -0.05 R 18 4990.36368 4990.36408 -0.40 R 19 4990.99684 4990.99707 -0.24 R 20 4991.62095 4991.62105 -0.10 R 21 4992.23594 4992.23597 -0.03 R 22 4992.84188 4992.84183 0.05 R 23 4993.43859 4993.43859 0.00 R 24 4994.02608 4994.02624 -0.16 R 25 4994.60453 4994.60474 -0.21 R 26 4995.17403 4995.17406 -0.04 R 27 4995.73421 4995.73419 0.02 R 28 4996.28506 4996.28509 -0.03 R 29 4996.82669 4996.82674 -0.05 R 30 4997.35909 4997.35910 -0.01 R 31 4997.88189 4997.88215 -0.26 R 32 4998.39602 4998.39586 0.16 R 33 4998.90027 4998.90020 0.07 R 34 4999.39519 4999.39514 0.05 R 35 4999.88070 4999.88065 0.05 R 36 5000.35679 5000.35671 0.08 R 37 5000.82356 5000.82328 0.28 R 38 5001.28034 5001.28033 0.01 R 39 5001.72743 5001.72784 -0.41 R 40 5002.16623 5002.16578 0.45 R 41 5002.59421 5002.59412 0.09 R 42 5003.01305 5003.01282 0.23 R 43 5003.42209 5003.42188 0.21 R 44 5003.82135 5003.82125 0.10 R 45 5004.21062 5004.21091 -0.29 R 46 5004.59065 5004.59083 -0.18 R 47 5004.96100 5004.96100 0.00 R 48 5005.32035 5005.32138 -1.03 R 49 5005.67176 5005.67196 -0.20 R 50 5006.01216 5006.01271 -0.55 R 51 5006.34338 5006.34361 -0.23 R 52 5006.66472 5006.66464 0.08 R 53 5006.97534 5006.97579 -0.45 R 54 5007.27648 5007.27703 -0.55 R 55 5007.56674 5007.56835 -1.61 ? R 56 5007.84965 5007.84973 -0.08 R 57 5008.12084 5008.12117 -0.33 R 58 5008.38232 5008.38266 -0.34 R 59 5008.63309 5008.63417 -1.08 R 60 5008.87450 5008.87572 -1.22 R 61 5009.10844 5009.10728 1.16 R 62 5009.32766 5009.32887 -1.21 R 63 5009.54112 5009.54048 0.65 R 64 5009.74104 5009.74210 -1.06 R 65 5009.93337 5009.93375 -0.38 R 67 5010.28636 5010.28716 -0.80 4110e<--- 0110e band centerd at 4981.22cm-1 line obs calc obs-calc P 43 4937.97826 4937.97264 5.62 ? P 42 4939.17280 4939.17109 1.71 P 41 4940.36058 4940.36079 -0.21 P 40 4941.54139 4941.54168 -0.29 P 39 4942.71273 4942.71368 -0.95 P 38 4943.87579 4943.87674 -0.95 P 37 4945.03012 4945.03081 -0.69 P 36 4946.17543 4946.17585 -0.42 P 35 4947.31153 4947.31181 -0.28 P 34 4948.43901 4948.43865 0.36 P 33 4949.55720 4949.55634 0.86 P 32 4950.66529 4950.66486 0.43 P 31 4951.76432 4951.76416 0.16 P 30 4952.85488 4952.85424 0.64 P 29 4953.93550 4953.93506 0.44 P 28 4955.00717 4955.00662 0.55 P 27 4956.06924 4956.06889 0.35 P 26 4957.12227 4957.12186 0.41 P 25 4958.16570 4958.16552 0.18 P 24 4959.19999 4959.19986 0.13 P 23 4960.22492 4960.22487 0.05 P 22 4961.24038 4961.24056 -0.18 P 21 4962.24661 4962.24690 -0.29 P 20 4963.24366 4963.24390 -0.24 P 19 4964.23124 4964.23156 -0.32 P 18 4965.20951 4965.20988 -0.37 P 17 4966.17845 4966.17884 -0.39 P 16 4967.13807 4967.13846 -0.39 P 15 4968.08828 4968.08874 -0.46 P 13 4969.96081 4969.96124 -0.43 P 12 4970.88296 4970.88348 -0.52 P 11 4971.79568 4971.79637 -0.69 P 10 4972.69965 4972.69991 -0.26 P 9 4973.59402 4973.59411 -0.09 P 8 4974.47887 4974.47897 -0.10 P 7 4975.35375 4975.35449 -0.74 P 6 4976.22071 4976.22066 0.05 P 5 4977.07911 4977.07749 1.62 P 4 4977.92799 4977.92497 3.02 ? P 3 4978.76426 4978.76310 1.16 P 2 4979.59196 4979.59188 0.08 R 2 4983.59730 4983.59543 1.87 R 3 4984.36850 4984.36803 0.47 R 4 4985.13131 4985.13125 0.06 R 5 4985.88509 4985.88509 0.00 R 6 4986.62927 4986.62952 -0.25 R 7 4987.36450 4987.36456 -0.06 R 8 4988.09003 4988.09018 -0.15 R 9 4988.80605 4988.80639 -0.34 R 10 4989.51284 4989.51316 -0.32 R 11 4990.21050 4990.21050 -0.01 R 12 4990.89798 4990.89840 -0.42 R 13 4991.57671 4991.57684 -0.13 R 15 4992.90480 4992.90533 -0.53 R 16 4993.55500 4993.55537 -0.37 R 17 4994.19550 4994.19591 -0.41 R 18 4994.82667 4994.82696 -0.29 R 19 4995.44834 4995.44852 -0.18 R 20 4996.06041 4996.06057 -0.16 R 21 4996.66296 4996.66311 -0.15 R 22 4997.25600 4997.25614 -0.14 R 23 4997.83981 4997.83965 0.16 R 25 4998.97863 4998.97814 0.49 R 26 4999.53382 4999.53312 0.70 R 27 5000.07915 5000.07860 0.55 R 28 5000.61536 5000.61458 0.78 R 29 5001.14220 5001.14107 1.13 R 30 5001.65816 5001.65809 0.07 R 31 5002.16593 5002.16566 0.27 R 32 5002.66394 5002.66378 0.16 R 33 5003.15065 5003.15249 -1.84 R 34 5003.63177 5003.63181 -0.04 R 35 5004.10076 5004.10176 -1.00 R 36 5004.56234 5004.56239 -0.05 R 37 5005.01438 5005.01374 0.64 R 38 5005.45442 5005.45584 -1.42 R 39 5005.88875 5005.88874 0.01 R 40 5006.31349 5006.31250 0.99 R 41 5006.73257 5006.72718 5.39 ? 4110f<--- 0110e band centerd at 4981.22cm-1 line obs calc obs-calc Q 1 4981.21081 4981.21821 -7.40 ? Q 3 4981.18869 4981.18887 -0.19 Q 4 4981.15978 4981.16546 -5.69 ? Q 5 4981.13605 4981.13628 -0.23 Q 6 4981.10215 4981.10137 0.78 Q 7 4981.06091 4981.06080 0.11 Q 8 4981.01420 4981.01464 -0.44 Q 9 4980.96283 4980.96297 -0.14 Q 11 4980.84359 4980.84347 0.11 4110f<--- 0110f band centerd at 4981.22cm-1 line obs calc obs-calc P 53 4928.24918 4928.24931 -0.14 P 51 4930.61718 4930.61742 -0.25 P 50 4931.79013 4931.79063 -0.50 P 49 4932.95668 4932.95660 0.09 P 48 4934.11588 4934.11532 0.56 P 47 4935.26640 4935.26680 -0.41 P 46 4936.41105 4936.41103 0.01 P 45 4937.54807 4937.54802 0.05 P 44 4938.67775 4938.67775 0.00 P 43 4939.80004 4939.80023 -0.19 P 42 4940.91545 4940.91545 0.00 P 41 4942.02334 4942.02343 -0.08 P 40 4943.12361 4943.12415 -0.53 P 39 4944.21570 4944.21761 -1.91 ? P 37 4946.38686 4946.38279 4.06 ? P 35 4948.51971 4948.51898 0.73 P 34 4949.57941 4949.57620 3.21 P 33 4950.62579 4950.62618 -0.38 P 32 4951.66960 4951.66891 0.69 P 31 4952.70474 4952.70440 0.33 P 30 4953.73192 4953.73266 -0.74 P 29 4954.75407 4954.75367 0.39 P 28 4955.76769 4955.76746 0.23 P 27 4956.77350 4956.77401 -0.51 P 26 4957.77394 4957.77333 0.61 P 25 4958.76590 4958.76542 0.49 P 22 4961.69640 4961.69834 -1.94 ? P 20 4963.61683 4963.61751 -0.68 P 19 4964.56595 4964.56626 -0.31 P 18 4965.50759 4965.50780 -0.22 P 17 4966.44202 4966.44213 -0.11 P 16 4967.36916 4967.36924 -0.08 P 15 4968.28913 4968.28913 0.01 P 14 4969.20186 4969.20181 0.05 P 13 4970.10734 4970.10727 0.07 P 12 4971.00575 4971.00552 0.23 P 11 4971.89663 4971.89655 0.08 P 10 4972.78036 4972.78037 -0.02 P 9 4973.65711 4973.65697 0.14 P 8 4974.52671 4974.52636 0.36 P 7 4975.38878 4975.38852 0.26 P 6 4976.24360 4976.24347 0.13 P 5 4977.09070 4977.09119 -0.48 P 4 4977.92800 4977.93168 -3.69 ? P 3 4978.76426 4978.76495 -0.69 P 2 4979.59196 4979.59098 0.98 R 2 4983.61208 4983.61256 -0.47 R 3 4984.39458 4984.39512 -0.54 R 4 4985.17058 4985.17042 0.16 R 5 4985.93849 4985.93846 0.03 R 6 4986.69952 4986.69922 0.30 R 7 4987.45292 4987.45270 0.22 R 8 4988.19917 4988.19890 0.27 R 9 4988.93788 4988.93781 0.07 R 10 4989.66963 4989.66941 0.22 R 11 4990.39337 4990.39371 -0.34 R 12 4991.11080 4991.11069 0.11 R 13 4991.82032 4991.82035 -0.03 R 14 4992.52278 4992.52268 0.10 R 15 4993.21742 4993.21767 -0.25 R 16 4993.90529 4993.90532 -0.03 R 18 4995.25823 4995.25852 -0.29 R 19 4995.92397 4995.92407 -0.10 R 20 4996.58236 4996.58223 0.13 R 21 4997.23293 4997.23300 -0.07 R 22 4997.88189 4997.87637 5.52 ? R 23 4998.51224 4998.51232 -0.08 R 24 4999.14059 4999.14086 -0.26 R 25 4999.76179 4999.76195 -0.16 R 27 5000.98148 5000.98181 -0.33 R 28 5001.58030 5001.58055 -0.25 R 29 5002.16594 5002.17182 -5.88 ? R 30 5002.75552 5002.75560 -0.09 R 31 5003.33151 5003.33190 -0.39 R 32 5003.90096 5003.90068 0.28 R 33 5004.46129 5004.46196 -0.67 R 34 5005.01439 5005.01571 -1.33 R 35 5005.56148 5005.56193 -0.46 R 36 5006.10074 5006.10061 0.13 R 37 5006.63117 5006.63174 -0.57 R 38 5007.15308 5007.15531 -2.24 ? R 39 5007.67080 5007.67131 -0.51 R 40 5008.18028 5008.17973 0.55 R 41 5008.68017 5008.68057 -0.40 R 42 5009.17441 5009.17382 0.60 R 43 5009.65953 5009.65946 0.07 R 44 5010.13871 5010.13750 1.21 R 45 5010.60823 5010.60792 0.31 R 46 5011.07281 5011.07072 2.09 ? R 47 5011.52562 5011.52590 -0.28 R 48 5011.97272 5011.97345 -0.73 R 49 5012.41399 5012.41336 0.63 R 50 5012.84467 5012.84564 -0.96 R 51 5013.27017 5013.27027 -0.10 R 52 5013.68820 5013.68726 0.94 4220e<--- 0220e band centerd at 4986.33cm-1 line obs calc obs-calc P 40 4947.60357 4947.60451 -0.94 P 39 4948.72540 4948.72611 -0.72 P 38 4949.84098 4949.83983 1.15 P 37 4950.94565 4950.94569 -0.04 P 36 4952.04258 4952.04370 -1.12 P 35 4953.13539 4953.13389 1.50 P 34 4954.21719 4954.21628 0.92 P 33 4955.29310 4955.29086 2.24 P 32 4956.35673 4956.35765 -0.92 P 31 4957.41776 4957.41666 1.11 P 30 4958.47287 4958.46787 5.00 ? P 29 4959.51309 4959.51129 1.80 P 28 4960.54842 4960.54692 1.50 P 27 4961.57814 4961.57474 3.40 ? P 26 4962.59888 4962.59476 4.12 ? P 24 4964.60889 4964.61130 -2.41 P 23 4965.60717 4965.60782 -0.65 P 22 4966.59513 4966.59646 -1.33 P 21 4967.57679 4967.57724 -0.45 P 20 4968.55015 4968.55012 0.04 P 19 4969.51495 4969.51509 -0.13 ? P 18 4970.47269 4970.47213 0.56 P 17 4971.42214 4971.42124 0.90 P 16 4972.36302 4972.36238 0.64 P 15 4973.29816 4973.29555 2.61 P 13 4975.13850 4975.13789 0.60 P 12 4976.04793 4976.04704 0.89 P 11 4976.94851 4976.94814 0.37 P 10 4977.84377 4977.84119 2.59 P 9 4978.72613 4978.72616 -0.04 P 7 4980.47164 4980.47186 -0.23 P 5 4982.18212 4982.18515 -3.03 ? P 4 4983.02827 4983.02961 -1.34 P 3 4983.86473 4983.86594 -1.21 R 4 4990.26314 4990.26332 -0.19 R 6 4991.78039 4991.78118 -0.79 R 7 4992.52278 4992.52790 -5.12 ? R 8 4993.26516 4993.26649 -1.32 R 10 4994.72056 4994.71930 1.26 ? R 12 4996.13988 4996.13969 0.20 R 14 4997.52757 4997.52772 -0.15 R 15 4998.20950 4998.20963 -0.12 R 18 5000.20663 5000.20707 -0.44 R 20 5001.49873 5001.49857 0.16 R 21 5002.12945 5002.13231 -2.86 ? R 22 5002.75552 5002.75805 -2.54 ? R 23 5003.37513 5003.37582 -0.69 R 24 5003.98335 5003.98560 -2.25 R 25 5004.59065 5004.58742 3.23 ? R 26 5005.18211 5005.18127 0.85 R 27 5005.76864 5005.76715 1.48 R 28 5006.34339 5006.34507 -1.69 R 29 5006.91349 5006.91503 -1.55 R 30 5007.47641 5007.47703 -0.62 R 31 5008.03050 5008.03104 -0.54 R 32 5008.57665 5008.57708 -0.43 R 35 5010.17231 5010.16715 5.16 ? R 36 5010.68050 5010.68110 -0.60 R 37 5011.18592 5011.18696 -1.04 R 38 5011.68640 5011.68472 1.69 4220f<--- 0220e band centerd at 4986.33cm-1 line obs calc obs-calc Q 2 4986.30114 4986.30068 -0.46 Q 3 4986.27546 4986.27605 0.59 Q 4 4986.24259 4986.24338 0.80 Q 5 4986.20423 4986.20285 -1.39 Q 6 4986.15023 4986.15463 4.40 ? Q 7 4986.09820 4986.09896 0.76 Q 8 4986.03641 4986.03612 -0.29 4220f<--- 0220f band centerd at 4986.33cm-1 line obs calc obs-calc P 40 4947.54525 4947.54372 1.52 P 39 4948.66737 4948.67022 -2.85 P 38 4949.79169 4949.78882 2.87 P 36 4952.00294 4952.00219 0.75 P 35 4953.09702 4953.09691 0.11 P 34 4954.18315 4954.18363 -0.48 P 33 4955.26311 4955.26233 0.79 P 31 4957.39385 4957.39559 -1.75 P 30 4958.44956 4958.45014 -0.58 P 29 4959.49685 4959.49661 0.24 P 28 4960.53429 4960.53499 -0.70 P 27 4961.56755 4961.56530 2.26 P 26 4962.58744 4962.58750 -0.07 P 24 4964.60889 4964.60763 1.26 P 23 4965.60717 4965.60554 1.63 P 22 4966.59513 4966.59535 -0.22 P 21 4967.57679 4967.57706 -0.27 P 20 4968.55015 4968.55067 -0.51 P 19 4969.51495 4969.51618 -1.22 ? P 18 4970.47269 4970.47359 -0.90 P 17 4971.42214 4971.42291 -0.77 P 16 4972.36302 4972.36413 -1.11 P 15 4973.29816 4973.29726 0.90 P 13 4975.13850 4975.13927 -0.77 P 12 4976.04793 4976.04814 -0.21 P 11 4976.94851 4976.94893 -0.42 P 10 4977.84377 4977.84164 2.13 P 9 4978.72613 4978.72627 -0.15 P 7 4980.47164 4980.47130 0.34 P 5 4982.18212 4982.18401 -1.90 ? P 4 4983.02827 4983.02825 0.02 P 3 4983.86473 4983.86441 0.31 R 4 4990.26314 4990.26237 0.76 R 6 4991.78039 4991.78076 -0.36 R 7 4992.52278 4992.52775 -4.97 ? R 8 4993.26516 4993.26659 -1.42 R 10 4994.72056 4994.71979 0.77 ? R 12 4996.13988 4996.14029 -0.40 R 14 4997.52757 4997.52800 -0.43 R 15 4998.20950 4998.20954 -0.04 R 18 5000.20663 5000.20475 1.88 R 20 5001.49873 5001.49362 5.11 ? R 21 5002.12945 5002.12564 3.81 ? R 22 5002.75552 5002.74938 6.14 ? R 23 5003.36257 5003.36484 -2.26 R 24 5003.97344 5003.97199 1.46 R 26 5005.16193 5005.16138 0.55 R 27 5005.73533 5005.74361 -8.28 ? R 28 5006.31349 5006.31752 -4.03 ? R 29 5006.88124 5006.88313 -1.89 R 30 5007.43986 5007.44042 -0.56 R 32 5008.52633 5008.53009 -3.76 ? R 33 5009.05895 5009.06248 -3.53 ? R 34 5009.58897 5009.58658 2.38 R 35 5010.10192 5010.10242 -0.49 R 36 5010.60823 5010.61000 -1.77 R 37 5011.10818 5011.10934 -1.16 R 38 5011.60083 5011.60047 0.36 3400e<--- 1000e band centerd at 5045.12cm-1 line obs calc obs-calc P 40 5007.22834 5007.22960 -1.26 P 38 5009.36032 5009.36808 -7.76 ? P 36 5011.48630 5011.48535 0.95 P 35 5012.53405 5012.53573 -1.68 P 34 5013.57914 5013.58045 -1.31 P 33 5014.61930 5014.61940 -0.10 P 31 5016.67754 5016.67958 -2.04 * P 30 5017.69809 5017.70059 -2.50 P 29 5018.71459 5018.71542 -0.83 P 28 5019.72073 5019.72397 -3.24 * P 27 5020.72545 5020.72614 -0.70 P 26 5021.72158 5021.72186 -0.28 P 25 5022.70848 5022.71103 -2.55 ? P 24 5023.69331 5023.69356 -0.25 P 23 5024.67114 5024.66938 1.76 P 22 5025.63867 5025.63842 0.25 P 21 5026.60031 5026.60059 -0.28 P 20 5027.55584 5027.55582 0.02 P 18 5029.44670 5029.44521 1.49 P 17 5030.37945 5030.37925 0.20 P 16 5031.30626 5031.30610 0.17 P 15 5032.22729 5032.22570 1.59 P 14 5033.14186 5033.13801 3.85 ? P 13 5034.04259 5034.04298 -0.39 P 12 5034.93920 5034.94056 -1.36 P 11 5035.82952 5035.83070 -1.19 P 10 5036.71701 5036.71338 3.63 ? P 9 5037.58843 5037.58855 -0.12 P 8 5038.45262 5038.45619 -3.57 ? P 7 5039.31528 5039.31625 -0.97 P 6 5040.16922 5040.16872 0.50 P 5 5041.01416 5041.01357 0.59 P 4 5041.84916 5041.85078 -1.62 R 2 5047.49685 5047.49642 0.44 R 3 5048.26976 5048.27219 -2.43 ? R 5 5049.79992 5049.80075 -0.83 R 7 5051.29965 5051.29872 0.93 R 8 5052.03571 5052.03629 -0.58 R 9 5052.76689 5052.76629 0.60 R 10 5053.49024 5053.48873 1.51 R 11 5054.20306 5054.20365 -0.59 R 12 5054.91076 5054.91109 -0.33 R 13 5055.61151 5055.61108 0.43 R 14 5056.30379 5056.30367 0.12 R 15 5056.98919 5056.98889 0.30 R 16 5057.66657 5057.66681 -0.24 R 17 5058.33678 5058.33746 -0.68 R 18 5059.00170 5059.00090 0.80 R 19 5059.65696 5059.65719 -0.23 R 21 5060.94929 5060.94855 0.74 R 22 5061.58431 5061.58376 0.55 R 23 5062.21244 5062.21208 0.36 R 24 5062.83268 5062.83358 -0.90 R 26 5064.05651 5064.05642 0.09 R 27 5064.65875 5064.65793 0.82 R 28 5065.25245 5065.25295 -0.50 R 30 5066.42355 5066.42385 -0.30 R 31 5067.00095 5066.99992 1.03 R 32 5067.57128 5067.56987 1.41 R 34 5068.69142 5068.69181 -0.39 R 35 5069.24551 5069.24401 1.50 R 36 5069.78466 5069.79050 -5.85 ? R 37 5070.33157 5070.33142 0.15 R 38 5070.86795 5070.86686 1.09 3200e<--- 0000e band centerd at 5054.91cm-1 line obs calc obs-calc P 61 4988.65130 4988.64717 4.13 ? P 60 4989.96770 4989.96310 4.60 ? P 59 4991.27520 4991.27397 1.23 P 58 4992.58010 4992.57958 0.52 P 57 4993.87990 4993.87974 0.16 P 56 4995.17190 4995.17426 -2.36 * P 55 4996.46310 4996.46296 0.14 P 54 4997.74570 4997.74565 0.05 P 52 5000.29290 5000.29236 0.54 P 51 5001.55680 5001.55605 0.75 P 50 5002.81280 5002.81308 -0.28 P 49 5004.06290 5004.06331 -0.41 P 47 5006.54290 5006.54276 0.14 P 46 5007.77210 5007.77171 0.39 P 45 5008.99350 5008.99330 0.20 P 44 5010.20700 5010.20740 -0.40 P 44 5010.20700 5010.20740 -0.40 P 43 5011.41370 5011.41389 -0.19 P 42 5012.61270 5012.61265 0.06 P 41 5013.80370 5013.80355 0.15 P 40 5014.98670 5014.98650 0.20 P 39 5016.16150 5016.16139 0.11 P 38 5017.32820 5017.32811 0.10 P 37 5018.48670 5018.48655 0.15 P 36 5019.63680 5019.63664 0.16 P 35 5020.77860 5020.77827 0.33 P 34 5021.91140 5021.91135 0.05 P 33 5023.03600 5023.03580 0.20 P 32 5024.15190 5024.15154 0.36 P 31 5025.25880 5025.25848 0.32 P 30 5026.35640 5026.35656 -0.16 P 29 5027.44590 5027.44570 0.20 P 28 5028.52540 5028.52582 -0.42 P 27 5029.59690 5029.59687 0.04 P 26 5030.65880 5030.65877 0.03 P 25 5031.71080 5031.71146 -0.66 P 24 5032.75540 5032.75490 0.50 P 23 5033.78880 5033.78901 -0.21 P 22 5034.81330 5034.81376 -0.46 P 21 5035.82950 5035.82908 0.42 P 20 5036.83370 5036.83492 -1.22 P 19 5037.83160 5037.83125 0.35 P 18 5038.81850 5038.81802 0.48 P 17 5039.79400 5039.79518 -1.18 P 16 5040.76320 5040.76271 0.49 P 15 5041.72060 5041.72055 0.05 P 14 5042.66920 5042.66868 0.52 P 13 5043.60570 5043.60707 -1.37 P 12 5044.53620 5044.53568 0.52 P 11 5045.45460 5045.45449 0.11 P 10 5046.36240 5046.36347 -1.07 P 9 5047.26300 5047.26260 0.40 P 8 5048.15230 5048.15185 0.45 P 7 5049.03080 5049.03121 -0.41 P 6 5049.90110 5049.90065 0.45 P 5 5050.76050 5050.76017 0.33 P 4 5051.61020 5051.60975 0.45 P 3 5052.44960 5052.44938 0.22 P 2 5053.27940 5053.27904 0.36 P 1 5054.09930 5054.09873 0.57 R 0 5055.70840 5055.70818 0.22 R 1 5056.49830 5056.49793 0.37 R 2 5057.27790 5057.27770 0.20 R 3 5058.04740 5058.04749 -0.09 R 4 5058.80710 5058.80731 -0.21 R 5 5059.55770 5059.55715 0.55 R 6 5060.29730 5060.29703 0.27 R 7 5061.02750 5061.02695 0.55 R 8 5061.74620 5061.74694 -0.74 R 9 5062.45730 5062.45699 0.31 R 10 5063.15740 5063.15714 0.26 R 11 5063.84630 5063.84739 -1.09 R 12 5064.52760 5064.52777 -0.17 R 13 5065.19830 5065.19829 0.01 R 14 5065.85770 5065.85899 -1.29 R 15 5066.51050 5066.50989 0.61 R 16 5067.15190 5067.15102 0.88 R 17 5067.78250 5067.78241 0.09 R 18 5068.40340 5068.40409 -0.69 R 19 5069.01480 5069.01609 -1.29 R 20 5069.61730 5069.61847 -1.17 R 21 5070.21110 5070.21125 -0.15 R 22 5070.79360 5070.79448 -0.88 R 23 5071.36870 5071.36821 0.49 R 24 5071.93240 5071.93248 -0.09 R 25 5072.48680 5072.48735 -0.55 R 26 5073.03310 5073.03287 0.23 R 27 5073.56980 5073.56909 0.71 R 28 5074.09680 5074.09608 0.72 R 29 5074.61380 5074.61389 -0.09 R 30 5075.12290 5075.12260 0.30 R 31 5075.62210 5075.62227 -0.17 R 32 5076.11310 5076.11297 0.14 R 33 5076.59490 5076.59477 0.13 R 34 5077.06790 5077.06776 0.14 R 35 5077.53230 5077.53201 0.29 R 36 5077.98780 5077.98762 0.18 R 37 5078.43490 5078.43466 0.24 R 38 5078.87330 5078.87324 0.06 R 39 5079.30350 5079.30344 0.06 R 40 5079.72540 5079.72536 0.04 R 41 5080.13910 5080.13912 -0.02 R 42 5080.54470 5080.54481 -0.11 R 42 5080.54470 5080.54481 -0.11 R 43 5080.94250 5080.94255 -0.05 R 44 5081.33380 5081.33245 1.35 R 45 5081.71450 5081.71464 -0.14 R 46 5082.08880 5082.08923 -0.43 R 46 5082.08880 5082.08923 -0.43 R 47 5082.45630 5082.45636 -0.06 R 48 5082.81630 5082.81616 0.14 R 49 5083.16840 5083.16877 -0.37 R 50 5083.51370 5083.51434 -0.64 R 51 5083.85200 5083.85300 -1.00 R 52 5084.18430 5084.18492 -0.62 R 53 5084.51060 5084.51025 0.35 R 54 5084.82910 5084.82916 -0.06 R 55 5085.14090 5085.14182 -0.92 R 56 5085.44790 5085.44840 -0.50 R 57 5085.74890 5085.74908 -0.18 R 58 5086.04410 5086.04405 0.06 R 59 5086.33840 5086.33350 4.90 * 5000e<--- 0200e band centerd at 5072.94cm-1 line obs calc obs-calc P 37 5033.75398 5033.75466 -0.68 P 34 5037.62298 5037.62011 2.87 P 32 5040.12732 5040.13126 -3.94 ? P 31 5041.37416 5041.36698 7.18 ? P 30 5042.59358 5042.58942 4.16 ? P 29 5043.79870 5043.79855 0.15 P 28 5044.99193 5044.99433 -2.40 P 27 5046.17521 5046.17673 -1.52 P 26 5047.34725 5047.34570 1.55 ? P 25 5048.49504 5048.50124 -6.20 ? P 24 5049.64313 5049.64329 -0.16 P 22 5051.88811 5051.88683 1.28 P 21 5052.98894 5052.98826 0.68 P 19 5055.15305 5055.15030 2.75 P 18 5056.21057 5056.21086 -0.29 P 16 5058.28911 5058.29090 -1.79 P 15 5059.30731 5059.31035 -3.04 P 13 5061.30876 5061.30797 0.79 P 12 5062.29242 5062.28610 6.32 ? P 11 5063.24559 5063.25042 -4.83 ? P 10 5064.20135 5064.20091 0.44 R 8 5079.62116 5079.61645 4.71 ? R 9 5080.28937 5080.28828 1.09 R 10 5080.94257 5080.94617 -3.60 R 11 5081.59218 5081.59012 2.06 R 13 5082.83667 5082.83625 0.42 R 14 5083.43449 5083.43846 -3.97 ? R 15 5084.02071 5084.02678 -6.07 ? R 16 5084.60182 5084.60122 0.60 R 17 5085.16298 5085.16180 1.18 R 18 5085.70824 5085.70853 -0.29 R 19 5086.24150 5086.24142 0.08 R 20 5086.76228 5086.76051 1.77 R 21 5087.26465 5087.26580 -1.15 ? R 22 5087.75218 5087.75732 -5.14 ? R 23 5088.23418 5088.23508 -0.90 R 25 5089.14492 5089.14943 -4.51 ? R 26 5089.58537 5089.58605 -0.68 R 27 5090.00604 5090.00901 -2.97 R 29 5090.81438 5090.81404 0.35 R 29 5090.81438 5090.81404 0.35 R 30 5091.19815 5091.19615 2.01 R 31 5091.56033 5091.56469 -4.36 ? R 32 5091.91950 5091.91969 -0.19 R 33 5092.26179 5092.26119 0.61 R 36 5093.20390 5093.20485 -0.95 3310e<--- 0110e band centerd at 5086.36cm-1 line obs calc obs-calc P 55 5026.46300 5026.45769 5.31? P 54 5027.80500 5027.80917 -4.17? P 53 5029.15300 5029.15188 1.12 P 52 5030.48400 5030.48575 -1.75 P 51 5031.81500 5031.81071 4.29? P 49 5034.42700 5034.43358 -6.58* P 48 5035.73200 5035.73136 0.64 P 47 5037.01600 5037.01995 -3.95? P 46 5038.29300 5038.29928 -6.28? P 45 5039.57700 5039.56928 7.72* P 44 5040.83100 5040.82991 1.09 P 43 5042.08100 5042.08110 -0.10 P 42 5043.32300 5043.32279 0.21 P 40 5045.77800 5045.77746 0.54 P 39 5046.99100 5046.99033 0.67 P 38 5048.19300 5048.19349 -0.49 P 37 5049.38700 5049.38690 0.10 P 36 5050.57100 5050.57049 0.51 P 35 5051.74000 5051.74424 -4.24? P 34 5052.90800 5052.90809 -0.09 P 33 5054.06200 5054.06200 0.00 P 32 5055.20600 5055.20592 0.08 P 31 5056.33900 5056.33983 -0.83 P 30 5057.46300 5057.46368 -0.68 P 29 5058.57700 5058.57742 -0.42 P 28 5059.68100 5059.68104 -0.04 P 27 5060.77500 5060.77448 0.52 P 26 5061.85800 5061.85773 0.27 P 25 5062.93100 5062.93074 0.26 P 24 5063.99300 5063.99348 -0.48 P 23 5065.04600 5065.04593 0.07 P 22 5066.08800 5066.08806 -0.06 P 21 5067.12100 5067.11984 1.17 P 20 5068.14100 5068.14123 -0.23 P 19 5069.15200 5069.15223 -0.23 P 18 5070.15300 5070.15280 0.20 P 17 5071.14300 5071.14293 0.07 P 16 5072.12200 5072.12258 -0.58 P 15 5073.09200 5073.09175 0.26 P 14 5074.05000 5074.05040 -0.40 P 13 5074.99800 5074.99853 -0.53 P 12 5075.93600 5075.93611 -0.11 P 11 5076.86300 5076.86313 -0.13 P 10 5077.77900 5077.77957 -0.57 P 9 5078.68600 5078.68542 0.58 P 8 5079.58000 5079.58067 -0.67 P 7 5080.46600 5080.46531 0.69 P 6 5081.33300 5081.33931 -6.31? P 5 5082.20900 5082.20268 6.32? P 4 5083.05800 5083.05541 2.59? P 3 5083.89800 5083.89748 0.52 P 2 5084.72900 5084.72889 0.11 R 1 5087.95200 5087.94783 4.17? R 2 5088.72700 5088.72587 1.13? R 3 5089.49300 5089.49323 -0.23 R 4 5090.25000 5090.24991 0.09 R 5 5090.99600 5090.99590 0.10 R 6 5091.73100 5091.73122 -0.22 R 7 5092.45600 5092.45587 0.13 R 8 5093.17000 5093.16984 0.16 R 9 5093.87300 5093.87315 -0.15 R 10 5094.56600 5094.56579 0.21 R 11 5095.24800 5095.24779 0.21 R 12 5095.91900 5095.91914 -0.14 R 13 5096.58000 5096.57985 0.15 R 14 5097.23000 5097.22994 0.06 R 15 5097.86900 5097.86942 -0.42 R 16 5098.49800 5098.49829 -0.29 R 17 5099.11700 5099.11658 0.42 R 18 5099.72400 5099.72429 -0.29 R 19 5100.32200 5100.32145 0.55 R 20 5100.90800 5100.90807 -0.07 R 21 5101.48400 5101.48417 -0.17 R 22 5102.05000 5102.04976 0.24 R 23 5102.60500 5102.60487 0.13 R 24 5103.14900 5103.14953 -0.53 R 25 5103.68400 5103.68374 0.26 R 26 5104.20800 5104.20755 0.45 R 27 5104.72100 5104.72096 0.04 R 28 5105.22400 5105.22402 -0.02 R 29 5105.71700 5105.71674 0.26 R 30 5106.19900 5106.19916 -0.16 R 31 5106.67100 5106.67131 -0.31 R 32 5107.13300 5107.13322 -0.22 R 33 5107.58500 5107.58492 0.08 R 34 5108.02600 5108.02645 -0.45 R 35 5108.45800 5108.45785 0.15 R 36 5108.87900 5108.87915 -0.15 R 37 5109.29400 5109.29039 3.61? R 38 5109.69000 5109.69162 -1.62? R 39 5110.08300 5110.08288 0.12 R 40 5110.46200 5110.46420 -2.20? R 41 5110.83500 5110.83564 -0.65 R 42 5111.20200 5111.19725 4.75? R 43 5111.55000 5111.54907 0.93 R 44 5111.89100 5111.89116 -0.16 R 45 5112.21900 5112.22357 -4.57? R 46 5112.54900 5112.54634 2.66? R 47 5112.85700 5112.85955 -2.55 R 49 5113.45700 5113.45748 -0.48 R 50 5113.74400 5113.74234 1.66 R 51 5114.01800 5114.01786 0.14? R 52 5114.28800 5114.28413 3.87? 3310e<--- 0110f band centerd at 5086.36cm-1 line obs calc obs-calc Q 1 5086.34950 5086.35016 -0.67 ? Q 3 5086.28676 5086.28932 -2.56 ? Q 4 5086.24150 5086.24066 0.85 Q 5 5086.17977 5086.17983 -0.06 Q 6 5086.10037 5086.10685 -6.47 ? Q 7 5086.02292 5086.02172 1.21 Q 8 5085.92488 5085.92444 0.43 ? Q 9 5085.81253 5085.81504 -2.51 Q 10 5085.69170 5085.69350 -1.80 Q 11 5085.56117 5085.55985 1.32 Q 12 5085.40704 5085.41410 -7.06 ? Q 14 5085.09253 5085.08631 6.22 ? Q 15 5084.90603 5084.90431 1.72 Q 18 5084.28531 5084.28603 -0.72 3310e<--- 0110f band centerd at 5086.36cm-1 line obs calc obs-calc Q 1 5086.34950 5086.35757 -8.08 ? Q 2 5086.33843 5086.34293 -4.50 ? Q 4 5086.28676 5086.29163 -4.88 ? Q 7 5086.15899 5086.15931 -0.32 Q 8 5086.10037 5086.10030 0.07 Q 10 5085.96131 5085.95968 1.63 Q 11 5085.87626 5085.87796 -1.70 Q 12 5085.78398 5085.78855 -4.57 ? Q 13 5085.69170 5085.69139 0.32 Q 14 5085.59601 5085.58639 9.62 ? 3310f<--- 0110f band centerd at 5086.36cm-1 line obs calc obs-calc P 54 5030.65880 5030.65245 6.35 ? P 53 5031.87710 5031.87893 -1.83 ? P 52 5033.09920 5033.09944 -0.24 P 51 5034.31810 5034.31387 4.23 ? P 50 5035.52190 5035.52211 -0.21 P 49 5036.71700 5036.72407 -7.07 ? P 48 5037.91820 5037.91965 -1.45 P 47 5039.10840 5039.10876 -0.36 P 46 5040.28990 5040.29129 -1.39 P 45 5041.46790 5041.46716 0.74 P 43 5043.79870 5043.79855 0.15 P 42 5044.95450 5044.95389 0.61 P 41 5046.10150 5046.10222 -0.72 P 39 5048.37660 5048.37751 -0.91 P 38 5049.50340 5049.50431 -0.91 P 37 5050.62270 5050.62378 -1.08 P 36 5051.74040 5051.73584 4.56 ? P 35 5052.83810 5052.84042 -2.32 * P 34 5053.93700 5053.93744 -0.44 P 33 5055.02690 5055.02684 0.06 P 32 5056.10810 5056.10855 -0.46 P 31 5057.18270 5057.18251 0.19 P 30 5058.24860 5058.24865 -0.05 P 29 5059.30730 5059.30691 0.39 P 28 5060.35710 5060.35723 -0.13 P 27 5061.40030 5061.39955 0.75 P 25 5063.45980 5063.45998 -0.18 P 24 5064.47830 5064.47798 0.32 P 23 5065.48820 5065.48778 0.43 P 21 5067.48280 5067.48254 0.26 P 20 5068.46730 5068.46742 -0.12 P 19 5069.44460 5069.44391 0.69 P 18 5070.41210 5070.41197 0.13 P 17 5071.36870 5071.37156 -2.86 ? P 16 5072.32330 5072.32265 0.65 P 15 5073.26630 5073.26519 1.11 P 14 5074.19950 5074.19916 0.34 P 13 5075.12290 5075.12452 -1.62 P 12 5076.04100 5076.04125 -0.25 P 11 5076.94950 5076.94932 0.18 P 10 5077.84800 5077.84870 -0.70 P 9 5078.73930 5078.73937 -0.07 P 8 5079.62110 5079.62132 -0.22 P 7 5080.49430 5080.49451 -0.21 P 6 5081.35710 5081.35893 -1.83 P 5 5082.20950 5082.21458 -5.08 ? P 4 5083.05840 5083.06142 -3.02 ? P 3 5083.89840 5083.89946 -1.06 P 2 5084.72900 5084.72868 0.32 R 1 5087.95250 5087.95725 -4.75 ? R 2 5088.73930 5088.74230 -3.00 ? R 3 5089.51790 5089.51851 -0.61 R 4 5090.28540 5090.28589 -0.49 R 5 5091.04430 5091.04444 -0.14 R 6 5091.79410 5091.79418 -0.08 R 7 5092.53520 5092.53510 0.10 R 8 5093.26680 5093.26723 -0.43 R 9 5093.99020 5093.99057 -0.37 R 10 5094.70530 5094.70514 0.16 R 11 5095.41140 5095.41096 0.44 R 12 5096.10770 5096.10804 -0.34 R 13 5096.79670 5096.79641 0.29 R 14 5097.47660 5097.47609 0.51 R 15 5098.14760 5098.14711 0.49 R 16 5098.81040 5098.80948 0.92 R 17 5099.46410 5099.46325 0.85 R 18 5100.10850 5100.10844 0.06 R 19 5100.74570 5100.74508 0.62 R 20 5101.37310 5101.37321 -0.11 R 21 5101.99310 5101.99286 0.24 R 22 5102.60510 5102.60407 1.03 R 23 5103.20760 5103.20689 0.71 R 24 5103.80180 5103.80135 0.45 R 25 5104.38750 5104.38750 0.00 R 26 5104.96570 5104.96538 0.32 R 27 5105.53560 5105.53505 0.55 R 28 5106.09630 5106.09655 -0.25 R 29 5106.65060 5106.64993 0.67 R 30 5107.19550 5107.19525 0.25 R 31 5107.73200 5107.73256 -0.56 R 32 5108.26180 5108.26192 -0.13 R 33 5108.78330 5108.78340 -0.10 R 34 5109.29430 5109.29704 -2.74 ? R 35 5109.80210 5109.80292 -0.82 R 36 5110.30010 5110.30110 -1.00 R 37 5110.78750 5110.79164 -4.14 * R 38 5111.27400 5111.27462 -0.62 R 39 5111.74920 5111.75011 -0.91 R 40 5112.21940 5112.21817 1.23 R 41 5112.67990 5112.67889 1.01 R 42 5113.13360 5113.13234 1.26 R 43 5113.57800 5113.57860 -0.60 R 44 5114.01890 5114.01775 1.15 R 45 5114.44980 5114.44988 -0.08 R 46 5114.87450 5114.87506 -0.56 R 47 5115.29320 5115.29338 -0.18 R 48 5115.70510 5115.70493 0.17 R 49 5116.11230 5116.10981 2.50 ? R 50 5116.51030 5116.50809 2.21 R 51 5116.90420 5116.89989 4.31 ? R 53 5117.67040 5117.66439 6.01 ? R 54 5118.04240 5118.03729 5.11 ? 3420e<--- 0220e band centerd at 5110.43cm-1 line obs calc obs-calc P 29 5082.93148 5082.93165 -0.17 P 28 5084.02071 5084.01743 3.28 ? P 27 5085.09253 5085.09325 -0.72 P 26 5086.15899 5086.15913 -0.14 P 25 5087.21280 5087.21510 -2.30 P 24 5088.25896 5088.26117 -2.21 P 23 5089.29811 5089.29736 0.76 P 22 5090.31855 5090.32368 -5.13 ? P 21 5091.34010 5091.34016 -0.06 P 20 5092.35789 5092.34681 11.08 ? P 18 5094.33415 5094.33067 3.48 ? P 17 5095.31075 5095.30791 2.84 P 16 5096.27739 5096.27537 2.02 P 15 5097.23045 5097.23306 -2.61 ? P 14 5098.18020 5098.18099 -0.79 P 13 5099.11760 5099.11918 -1.58 P 12 5100.04694 5100.04762 -0.68 P 11 5100.96521 5100.96634 -1.13 P 10 5101.87394 5101.87532 -1.38 P 9 5102.77509 5102.77459 0.50 P 7 5104.54366 5104.54398 -0.32 P 6 5105.41502 5105.41411 0.91 P 5 5106.27556 5106.27454 1.02 P 3 5107.96880 5107.96628 2.52 ? R 3 5113.57806 5113.58157 -3.51 ? R 4 5114.34326 5114.34487 -1.61 R 5 5115.09692 5115.09844 -1.52 R 6 5115.84358 5115.84226 1.32 R 7 5116.57582 5116.57632 -0.51 R 8 5117.29940 5117.30063 -1.23 R 9 5118.01469 5118.01515 -0.46 R 10 5118.72651 5118.71989 6.62 ? R 11 5119.41561 5119.41482 0.79 R 12 5120.09965 5120.09995 -0.30 R 12 5120.09965 5120.09995 -0.30 R 13 5120.77645 5120.77525 1.20 R 14 5121.44195 5121.44070 1.25 R 15 5122.09780 5122.09630 1.50 R 16 5122.74494 5122.74202 2.92 R 17 5123.38137 5123.37785 3.52 ? R 18 5124.00667 5124.00376 2.91 ? R 19 5124.62209 5124.61975 2.34 ? R 21 5125.82221 5125.82185 0.36 R 22 5126.40731 5126.40792 -0.61 R 23 5126.98389 5126.98397 -0.08 R 24 5127.54916 5127.54998 -0.82 R 25 5128.10679 5128.10592 0.87 R 26 5128.65041 5128.65177 -1.36 R 27 5129.18785 5129.18751 0.34 R 28 5129.71381 5129.71310 0.71 R 29 5130.22971 5130.22852 1.19 R 30 5130.73637 5130.73373 2.64 ? R 31 5131.23267 5131.22872 3.96 ? R 32 5131.71655 5131.71344 3.11 ? R 34 5132.65071 5132.65196 -1.25 R 35 5133.10905 5133.10570 3.35 ? R 36 5133.54950 5133.54905 0.45 R 37 5133.98560 5133.98197 3.64 ? R 38 5134.40533 5134.40442 0.91 R 39 5134.81600 5134.81637 -0.37 3420f<--- 0220f band centerd at 5110.43cm-1 line obs calc obs-calc P 33 5078.58759 5078.58757 0.02 P 31 5080.80473 5080.80632 -1.59 P 30 5081.90115 5081.90222 -1.07 P 29 5082.99021 5082.98908 1.13 P 28 5084.06768 5084.06687 0.81 P 27 5085.14097 5085.13554 5.43 ? P 26 5086.19648 5086.19505 1.43 P 25 5087.24617 5087.24536 0.81 P 24 5088.28697 5088.28644 0.53 P 23 5089.32006 5089.31825 1.81 P 22 5090.34491 5090.34076 4.15 ? P 21 5091.35341 5091.35393 -0.52 P 20 5092.35789 5092.35774 0.15 ? P 18 5094.33415 5094.33714 -2.99 ? P 17 5095.31075 5095.31267 -1.92 P 16 5096.27739 5096.27873 -1.34 P 15 5097.23045 5097.23528 -4.83 ? P 14 5098.18020 5098.18231 -2.11 P 13 5099.11760 5099.11978 -2.18 P 12 5100.04694 5100.04769 -0.75 P 11 5100.96521 5100.96600 -0.79 P 10 5101.87394 5101.87471 -0.77 P 9 5102.77509 5102.77379 1.30 P 7 5104.54366 5104.54302 0.64 P 6 5105.41502 5105.41314 1.89 P 5 5106.27556 5106.27357 1.99 P 3 5107.96880 5107.96536 3.44 ? R 3 5113.57806 5113.58055 -2.49 ? R 4 5114.34326 5114.34381 -0.55 R 5 5115.09692 5115.09735 -0.43 R 6 5115.84358 5115.84117 2.41 R 7 5116.57582 5116.57527 0.55 R 8 5117.29940 5117.29966 -0.26 R 9 5118.01469 5118.01434 0.35 R 10 5118.72651 5118.71934 7.17 ? R 11 5119.41561 5119.41465 0.96 R 12 5120.09965 5120.10029 -0.64 R 12 5120.09965 5120.10029 -0.64 R 13 5120.77645 5120.77627 0.18 R 14 5121.44195 5121.44260 -0.65 R 15 5122.09780 5122.09931 -1.51 R 16 5122.74494 5122.74640 -1.46 R 17 5123.38137 5123.38390 -2.53 ? R 18 5124.00667 5124.01182 -5.15 ? R 19 5124.62209 5124.63019 -8.10 ? R 21 5125.83915 5125.83835 0.80 ? R 22 5126.42921 5126.42820 1.01 R 23 5127.00831 5127.00858 -0.27 R 24 5127.58453 5127.57953 5.00 ? R 25 5128.14169 5128.14108 0.61 R 26 5128.69502 5128.69325 1.77 R 27 5129.23793 5129.23609 1.85 R 28 5129.76854 5129.76961 -1.07 R 29 5130.28773 5130.29385 -6.12 ? R 30 5130.80958 5130.80886 0.72 R 31 5131.31741 5131.31465 2.76 ? R 32 5131.81218 5131.81128 0.90 R 33 5132.29707 5132.29879 -1.72 R 34 5132.77589 5132.77720 -1.31 R 35 5133.25189 5133.24656 5.33 ? R 37 5134.15586 5134.15833 -2.47 R 38 5134.60078 5134.60081 -0.03 R 39 5135.03681 5135.03443 2.38 3400e<--- 0200e band centerd at 5155.04cm-1 line obs calc obs-calc P 30 5125.39411 5125.39583 -1.72 P 29 5126.55468 5126.55115 3.53 ? P 28 5127.69182 5127.69590 -4.08 ? P 27 5128.82137 5128.82994 -8.57 ? P 26 5129.95451 5129.95316 1.35 P 25 5131.06417 5131.06542 -1.25 P 24 5132.16783 5132.16662 1.21 P 23 5133.25189 5133.25663 -4.74 ? P 23 5133.25189 5133.25663 -4.74 ? P 22 5134.33359 5134.33534 -1.75 P 21 5135.40470 5135.40266 2.04 P 20 5136.45398 5136.45847 -4.49 ? P 19 5137.50625 5137.50269 3.56 ? P 18 5138.53681 5138.53522 1.59 P 17 5139.55419 5139.55597 -1.78 P 16 5140.56598 5140.56486 1.12 P 15 5141.56329 5141.56181 1.48 P 14 5142.54665 5142.54674 -0.09 P 13 5143.51836 5143.51959 -1.23 P 11 5145.42423 5145.42876 -4.53 ? P 10 5146.36357 5146.36498 -1.41 P 9 5147.29373 5147.28887 4.86 * P 7 5149.09696 5149.09950 -2.54 P 6 5149.98804 5149.98616 1.88 P 5 5150.85576 5150.86034 -4.58 * P 4 5151.72218 5151.72201 0.17 P 3 5152.56418 5152.57114 -6.96 ? R 2 5157.40036 5157.40190 -1.54 R 3 5158.15520 5158.16300 -7.80 ? R 4 5158.91298 5158.91154 1.44 R 5 5159.64657 5159.64753 -0.96 R 6 5160.37216 5160.37101 1.15 R 7 5161.08392 5161.08200 1.92 R 8 5161.77997 5161.78052 -0.55 R 9 5162.46813 5162.46663 1.50 R 10 5163.13981 5163.14035 -0.54 R 11 5163.80478 5163.80174 3.04 * R 12 5164.45156 5164.45084 0.72 R 13 5165.08805 5165.08771 0.34 R 14 5165.71271 5165.71242 0.29 R 15 5166.32324 5166.32502 -1.78 R 16 5166.92353 5166.92558 -2.05 R 17 5167.51070 5167.51419 -3.49 ? R 18 5168.09063 5168.09090 -0.27 R 19 5168.65438 5168.65582 -1.44 R 20 5169.20853 5169.20902 -0.49 R 21 5169.75197 5169.75060 1.37 R 21 5169.75197 5169.75060 1.37 R 23 5170.79895 5170.79927 -0.32 R 24 5171.30637 5171.30656 -0.19 R 25 5171.80191 5171.80264 -0.73 R 26 5172.28297 5172.28762 -4.65 ? R 27 5172.76208 5172.76161 0.47 R 28 5173.22596 5173.22474 1.22 2111e<--- 0000e band centerd at 5266.72cm-1 line obs calc obs-calc P 41 5223.55730 5223.56094 -3.64 ? P 40 5224.85780 5224.85373 4.07 ? P 39 5226.13050 5226.13468 -4.18 * P 38 5227.40350 5227.40376 -0.26 P 37 5228.67000 5228.66097 9.03 * P 36 5229.90540 5229.90628 -0.88 P 35 5231.13770 5231.13969 -1.99 P 34 5232.36140 5232.36118 0.22 P 33 5233.57040 5233.57073 -0.33 P 32 5234.76860 5234.76833 0.27 P 31 5235.96050 5235.95397 6.53 * P 30 5237.12750 5237.12764 -0.14 P 29 5238.28860 5238.28932 -0.72 P 28 5239.43810 5239.43900 -0.90 P 27 5240.57600 5240.57667 -0.67 P 26 5241.70130 5241.70231 -1.02 P 23 5245.00710 5245.00698 0.12 P 22 5246.08300 5246.08441 -1.41 P 21 5247.15000 5247.14976 0.24 P 20 5248.20330 5248.20302 0.28 P 19 5249.24530 5249.24418 1.12 P 18 5250.27380 5250.27323 0.57 P 17 5251.29000 5251.29016 -0.16 P 16 5252.29470 5252.29495 -0.25 P 15 5253.28820 5253.28761 0.59 P 14 5254.26840 5254.26812 0.28 P 13 5255.23660 5255.23648 0.12 P 12 5256.19110 5256.19267 -1.57 P 10 5258.06670 5258.06853 -1.83 P 9 5258.98890 5258.98819 0.71 P 8 5259.89530 5259.89565 -0.35 P 7 5260.79220 5260.79091 1.29 P 6 5261.67430 5261.67397 0.33 P 5 5262.54900 5262.54482 4.18 ? P 4 5263.40750 5263.40345 4.05 ? R 0 5267.51400 5267.51319 0.81 ? R 2 5269.07930 5269.07140 7.90 ? R 3 5269.83320 5269.83214 1.06 R 4 5270.57840 5270.58062 -2.23 R 5 5271.31740 5271.31685 0.55 R 6 5272.03900 5272.04083 -1.83 R 7 5272.75470 5272.75254 2.16 R 8 5273.44970 5273.45200 -2.30 ? R 9 5274.14060 5274.13919 1.41 R 10 5274.81500 5274.81413 0.87 R 11 5275.47530 5275.47680 -1.50 R 12 5276.12740 5276.12721 0.19 R 13 5276.76190 5276.76535 -3.45 ? R 14 5277.39200 5277.39124 0.76 R 15 5278.00760 5278.00486 2.74 * R 16 5278.60610 5278.60623 -0.13 R 17 5279.19250 5279.19534 -2.84 R 18 5279.77310 5279.77219 0.91 R 19 5280.33350 5280.33678 -3.28 ? R 20 5280.88940 5280.88913 0.28 R 21 5281.42530 5281.42922 -3.92 ? R 22 5281.96030 5281.95707 3.23 ? R 23 5282.47600 5282.47267 3.33 ? R 25 5283.46860 5283.46716 1.44 R 26 5283.94890 5283.94605 2.85 R 27 5284.41060 5284.41272 -2.12 R 29 5285.30620 5285.30938 -3.18 ? R 30 5285.74030 5285.73939 0.91 R 31 5286.15720 5286.15719 0.01 R 32 5286.56530 5286.56279 2.51 R 33 5286.95730 5286.95619 1.11 2111f<--- 0000e band centerd at 5266.72cm-1 line obs calc obs-calc Q 2 5266.68168 5266.68514 -3.45 ? Q 3 5266.65761 5266.65452 3.10 ? Q 4 5266.61218 5266.61370 -1.52 ? Q 5 5266.56298 5266.56267 0.31 Q 6 5266.50013 5266.50145 -1.32 Q 7 5266.42997 5266.43003 -0.06 Q 8 5266.34911 5266.34842 0.69 Q 9 5266.25642 5266.25662 -0.21 Q 10 5266.15502 5266.15464 0.37 Q 11 5266.04926 5266.04248 6.78 * Q 12 5265.92067 5265.92015 0.52 Q 13 5265.78701 5265.78765 -0.64 Q 14 5265.64506 5265.64500 0.06 Q 15 5265.49216 5265.49219 -0.03 Q 16 5265.32891 5265.32924 -0.33 Q 17 5265.15694 5265.15615 0.79 Q 18 5264.97297 5264.97294 0.03 Q 19 5264.77940 5264.77961 -0.20 Q 20 5264.57648 5264.57617 0.31 Q 21 5264.36250 5264.36263 -0.14 Q 22 5264.13868 5264.13901 -0.33 Q 23 5263.90592 5263.90532 0.60 Q 24 5263.66157 5263.66156 0.00 Q 25 5263.40750 5263.40776 -0.26 Q 26 5263.14473 5263.14391 0.81 Q 27 5262.87006 5262.87005 0.01 Q 28 5262.58510 5262.58618 -1.08 Q 29 5262.29455 5262.29231 2.24 ? Q 30 5261.98151 5261.98846 -6.95 ? Q 31 5261.67436 5261.67465 -0.29 Q 32 5261.35220 5261.35090 1.31 Q 33 5261.01557 5261.01721 -1.64 Q 34 5260.67417 5260.67361 0.56 Q 36 5259.95947 5259.95675 2.72 ? Q 37 5259.58570 5259.58352 2.17 ? Q 39 5258.80773 5258.80758 0.15 Q 40 5258.40865 5258.40489 3.76 ? Q 41 5257.99943 5257.99244 6.99 ? 0312e<--- 0110e band centerd at 5442.03cm-1 line obs calc obs-calc P 38 5402.64354 5402.64190 1.64 ? P 37 5403.90039 5403.90629 -5.90 * P 36 5405.15559 5405.15821 -2.62 P 35 5406.39914 5406.39769 1.45 ? P 32 5410.04168 5410.04160 0.08 P 31 5411.23126 5411.23145 -0.19 P 30 5412.40807 5412.40893 -0.86 P 27 5415.86569 5415.86727 -1.59 P 26 5416.99666 5416.99540 1.26 P 25 5418.11249 5418.11122 1.27 P 24 5419.21073 5419.21474 -4.01 ? P 23 5420.30521 5420.30598 -0.77 P 21 5422.44914 5422.45162 -2.48 P 20 5423.50724 5423.50605 1.19 P 19 5424.55069 5424.54823 2.46 P 18 5425.57978 5425.57816 1.62 P 17 5426.59739 5426.59585 1.54 P 16 5427.60106 5427.60131 -0.25 P 15 5428.59554 5428.59454 1.00 P 14 5429.57320 5429.57555 -2.35 P 13 5430.54332 5430.54434 -1.02 P 11 5432.44430 5432.44528 -0.98 P 10 5433.37805 5433.37744 0.61 P 9 5434.29709 5434.29739 -0.30 P 7 5436.10132 5436.10067 0.65 P 6 5436.97751 5436.98400 -6.49 ? P 4 5438.71130 5438.71405 -2.75 ? P 3 5439.56636 5439.56077 5.60 ? P 2 5440.39836 5440.39527 3.09 ? R 1 5443.61916 5443.61111 8.05 ? R 2 5444.38442 5444.38451 -0.09 * R 5 5446.62845 5446.63127 -2.82 ? R 6 5447.35410 5447.35568 -1.58 R 7 5448.07021 5448.06783 2.38 R 8 5448.76796 5448.76771 0.25 R 9 5449.45159 5449.45530 -3.71 ? R 10 5450.12998 5450.13060 -0.62 R 11 5450.79254 5450.79360 -1.06 R 12 5451.44495 5451.44429 0.66 R 13 5452.08593 5452.08265 3.28 ? R 14 5452.70874 5452.70867 0.07 R 15 5453.32160 5453.32234 -0.74 R 16 5453.92298 5453.92365 -0.67 R 17 5454.51097 5454.51257 -1.61 R 18 5455.08972 5455.08911 0.61 R 19 5455.65364 5455.65324 0.40 R 20 5456.20515 5456.20495 0.20 R 21 5456.74441 5456.74421 0.20 R 22 5457.27008 5457.27102 -0.94 R 23 5457.78777 5457.78536 2.41 R 24 5458.28675 5458.28720 -0.45 R 25 5458.77699 5458.77653 0.46 R 26 5459.25178 5459.25334 -1.56 R 27 5459.71904 5459.71759 1.45 R 28 5460.16514 5460.16927 -4.13 ? R 29 5460.60812 5460.60836 -0.24 R 30 5461.03462 5461.03484 -0.22 R 31 5461.44809 5461.44868 -0.59 R 32 5461.84387 5461.84987 -6.00 ? R 33 5462.23803 5462.23837 -0.34 R 34 5462.61627 5462.61417 2.10 R 35 5462.98033 5462.97724 3.09 ? R 36 5463.32871 5463.32755 1.16 0312f<--- 0110f band centerd at 5442.03cm-1 line obs calc obs-calc P 39 5402.16972 5402.16746 2.27 ? P 38 5403.39656 5403.40270 -6.14 ? P 37 5404.62386 5404.62649 -2.63 ? P 36 5405.83498 5405.83885 -3.87 ? P 34 5408.22691 5408.22939 -2.48 P 33 5409.40460 5409.40761 -3.01 ? P 32 5410.57517 5410.57451 0.66 P 31 5411.72921 5411.73009 -0.88 P 30 5412.87676 5412.87439 2.37 P 28 5415.13186 5415.12920 2.66 P 27 5416.24040 5416.23976 0.64 P 26 5417.33641 5417.33910 -2.69 P 25 5418.42453 5418.42726 -2.73 P 24 5419.50658 5419.50423 2.35 P 23 5420.57063 5420.57005 0.58 P 22 5421.62497 5421.62472 0.25 P 21 5422.66518 5422.66825 -3.08 ? P 20 5423.70693 5423.70067 6.26 ? P 19 5424.72148 5424.72199 -0.51 P 18 5425.73344 5425.73221 1.23 P 17 5426.73152 5426.73134 0.18 P 16 5427.71982 5427.71940 0.42 P 14 5429.66283 5429.66234 0.49 P 13 5430.61794 5430.61723 0.71 P 12 5431.56081 5431.56108 -0.27 P 11 5432.49415 5432.49389 0.26 P 9 5434.32963 5434.32642 3.21 ? P 8 5435.22625 5435.22615 0.10 P 7 5436.11533 5436.11486 0.47 P 6 5436.99169 5436.99255 -0.86 P 4 5438.71130 5438.71487 -3.57 ? P 3 5439.55430 5439.55950 -5.20 ? P 2 5440.39836 5440.39311 5.25 ? R 1 5443.61916 5443.61729 1.87 * R 3 5445.16356 5445.16315 0.41 R 4 5445.91875 5445.91950 -0.76 R 5 5446.66264 5446.66480 -2.16 R 6 5447.39871 5447.39901 -0.30 R 7 5448.12389 5448.12215 1.74 R 8 5448.83400 5448.83420 -0.20 R 9 5449.53693 5449.53514 1.79 R 10 5450.22520 5450.22497 0.23 R 11 5450.90036 5450.90367 -3.31 ? R 12 5451.57107 5451.57122 -0.15 R 13 5452.22568 5452.22762 -1.94 R 14 5452.87194 5452.87285 -0.91 R 15 5453.50727 5453.50688 0.39 R 16 5454.13075 5454.12972 1.03 R 17 5454.73958 5454.74132 -1.75 R 18 5455.33743 5455.34169 -4.26 ? R 19 5455.93119 5455.93079 0.40 R 20 5456.50756 5456.50861 -1.05 R 21 5457.07778 5457.07513 2.65 R 22 5457.62867 5457.63032 -1.65 R 23 5458.17328 5458.17416 -0.88 R 24 5458.70466 5458.70663 -1.97 R 25 5459.23068 5459.22771 2.97 R 26 5459.73787 5459.73736 0.51 R 27 5460.23326 5460.23556 -2.30 R 29 5461.19767 5461.19751 0.16 R 30 5461.65566 5461.66120 -5.54 ? R 31 5462.11797 5462.11333 4.64 * R 32 5462.55380 5462.55387 -0.07 R 33 5462.98033 5462.98279 -2.46 ? R 34 5463.39559 5463.40005 -4.46 ? R 35 5463.80535 5463.80563 -0.28 R 36 5464.20060 5464.19948 1.12 0202e<--- 0000e band centerd at 5477.92cm-1 line obs calc obs-calc P 52 5420.34520 5420.34797 -2.77 ? P 51 5421.76100 5421.76317 -2.17 ? P 50 5423.16200 5423.16574 -3.74 ? P 49 5424.55060 5424.55572 -5.12 ? P 48 5425.93300 5425.93315 -0.15 P 47 5427.29950 5427.29805 1.45 P 46 5428.65340 5428.65047 2.93 ? P 45 5429.98960 5429.99044 -0.84 P 44 5431.31680 5431.31800 -1.20 P 43 5432.63220 5432.63318 -0.98 P 42 5433.93620 5433.93601 0.19 P 41 5435.22620 5435.22654 -0.34 P 40 5436.50480 5436.50480 0.00 P 39 5437.77230 5437.77083 1.47 P 38 5439.02790 5439.02465 3.25 * P 37 5440.26620 5440.26632 -0.12 P 36 5441.49580 5441.49585 -0.05 P 35 5442.71300 5442.71329 -0.29 P 34 5443.91820 5443.91867 -0.47 P 32 5446.29320 5446.29338 -0.18 P 31 5447.46300 5447.46277 0.23 P 30 5448.61970 5448.62024 -0.55 P 29 5449.76570 5449.76582 -0.12 P 28 5450.90030 5450.89952 0.78 P 27 5452.02150 5452.02139 0.11 P 26 5453.12910 5453.13145 -2.35 * P 25 5454.22980 5454.22973 0.07 P 24 5455.31590 5455.31626 -0.36 P 22 5457.45420 5457.45416 0.04 P 21 5458.50580 5458.50558 0.22 P 20 5459.54570 5459.54535 0.35 P 19 5460.57320 5460.57349 -0.29 P 18 5461.58960 5461.59001 -0.41 P 17 5462.59480 5462.59495 -0.15 P 16 5463.58810 5463.58831 -0.21 P 15 5464.56780 5464.57012 -2.32 * P 14 5465.54070 5465.54039 0.31 P 13 5466.49970 5466.49914 0.56 P 11 5468.38260 5468.38212 0.48 P 10 5469.30620 5469.30637 -0.17 P 9 5470.21910 5470.21915 -0.05 P 8 5471.12000 5471.12046 -0.46 P 7 5472.00970 5472.01031 -0.61 P 6 5472.88870 5472.88871 -0.01 P 5 5473.75600 5473.75566 0.34 P 4 5474.61110 5474.61116 -0.06 P 3 5475.45560 5475.45521 0.39 P 2 5476.28720 5476.28782 -0.62 P 1 5477.10680 5477.10899 -2.19 ? R 0 5478.71970 5478.71697 2.74 ? R 1 5479.50390 5479.50377 0.13 R 2 5480.27880 5480.27911 -0.31 R 3 5481.04270 5481.04298 -0.28 R 4 5481.79530 5481.79536 -0.06 R 5 5482.53710 5482.53625 0.85 R 6 5483.26580 5483.26564 0.16 R 7 5483.98390 5483.98351 0.39 R 8 5484.69010 5484.68984 0.26 R 9 5485.38490 5485.38462 0.28 R 10 5486.06770 5486.06783 -0.13 R 11 5486.73970 5486.73946 0.24 R 12 5487.39920 5487.39948 -0.28 R 13 5488.04770 5488.04786 -0.16 R 14 5488.68480 5488.68460 0.20 R 15 5489.31000 5489.30966 0.34 R 16 5489.92250 5489.92301 -0.51 R 17 5490.52450 5490.52464 -0.14 R 18 5491.11450 5491.11451 -0.01 R 19 5491.69230 5491.69260 -0.30 R 20 5492.25850 5492.25887 -0.37 R 22 5493.35580 5493.35584 -0.04 R 23 5493.88640 5493.88648 -0.08 R 24 5494.40470 5494.40517 -0.47 R 25 5494.91170 5494.91188 -0.18 R 26 5495.40610 5495.40657 -0.47 R 27 5495.88910 5495.88921 -0.11 R 28 5496.36000 5496.35976 0.24 R 29 5496.81850 5496.81818 0.32 R 30 5497.26510 5497.26444 0.66 R 31 5497.69790 5497.69848 -0.58 R 32 5498.12090 5498.12028 0.62 R 33 5498.52980 5498.52979 0.01 R 34 5498.92720 5498.92697 0.23 R 35 5499.31250 5499.31177 0.73 R 36 5499.68430 5499.68417 0.13 R 37 5500.04420 5500.04410 0.10 R 38 5500.39240 5500.39153 0.87 R 39 5500.72700 5500.72643 0.57 R 40 5501.04770 5501.04873 -1.03 R 41 5501.35830 5501.35840 -0.10 R 42 5501.65530 5501.65540 -0.10 R 43 5501.94000 5501.93969 0.32 R 44 5502.21090 5502.21121 -0.31 R 45 5502.47200 5502.46992 2.08 ? R 47 5502.94840 5502.94877 -0.37 R 48 5503.16930 5503.16882 0.48 R 49 5503.37670 5503.37589 0.81 ? R 51 5503.75070 5503.75094 -0.25 ? 2002e<--- 1000e band centerd at 5526.04cm-1 line obs calc obs-calc P 47 5470.45309 5470.44400 9.09 ? P 43 5476.56731 5476.56873 -1.42 P 42 5478.06118 5478.05994 1.24 P 40 5480.99614 5480.99427 1.87 P 39 5482.44002 5482.43735 2.67 ? P 38 5483.86375 5483.86436 -0.61 P 37 5485.27738 5485.27527 2.11 P 35 5488.04770 5488.04877 -1.07 P 34 5489.40942 5489.41132 -1.90 P 33 5490.75658 5490.75771 -1.13 P 32 5492.08414 5492.08793 -3.79 ? P 31 5493.40257 5493.40196 0.61 P 30 5494.70112 5494.69980 1.32 P 29 5495.97995 5495.98142 -1.47 P 27 5498.49514 5498.49596 -0.82 P 26 5499.72992 5499.72885 1.07 P 25 5500.94510 5500.94547 -0.38 P 24 5502.14625 5502.14581 0.44 P 23 5503.32979 5503.32986 -0.07 P 22 5504.49825 5504.49759 0.66 P 21 5505.64969 5505.64901 0.68 P 20 5506.78351 5506.78409 -0.58 P 19 5507.90261 5507.90283 -0.22 P 18 5509.00453 5509.00521 -0.69 P 17 5510.09088 5510.09123 -0.35 P 16 5511.16252 5511.16088 1.64 P 15 5512.21280 5512.21414 -1.34 P 14 5513.25092 5513.25100 -0.08 P 13 5514.27201 5514.27146 0.55 P 12 5515.27606 5515.27550 0.56 P 11 5516.26463 5516.26312 1.51 P 10 5517.23484 5517.23432 0.52 P 9 5518.18856 5518.18907 -0.51 P 8 5519.12726 5519.12738 -0.12 P 7 5520.04956 5520.04924 0.32 P 6 5520.95365 5520.95463 -0.98 P 5 5521.84461 5521.84357 1.05 P 4 5522.71415 5522.71603 -1.88 P 3 5523.57163 5523.57201 -0.38 P 2 5524.40765 5524.41151 -3.86 ? R 2 5528.36264 5528.36166 0.98 R 3 5529.09988 5529.10219 -2.31 ? R 4 5529.82530 5529.82621 -0.91 R 5 5530.53591 5530.53373 2.18 R 6 5531.22380 5531.22474 -0.94 R 7 5531.89875 5531.89924 -0.49 R 8 5532.55315 5532.55723 -4.08 ? R 9 5533.19926 5533.19871 0.55 R 10 5533.82386 5533.82367 0.19 R 11 5534.43239 5534.43213 0.26 R 12 5535.02315 5535.02408 -0.93 R 13 5535.59920 5535.59952 -0.32 R 14 5536.15915 5536.15845 0.70 R 15 5536.69976 5536.70088 -1.12 R 16 5537.22764 5537.22681 0.83 R 17 5537.73609 5537.73624 -0.15 R 18 5538.22819 5538.22917 -0.98 R 19 5538.70512 5538.70561 -0.49 R 20 5539.16620 5539.16556 0.64 R 21 5539.60818 5539.60903 -0.85 R 22 5540.03683 5540.03601 0.82 R 23 5540.44577 5540.44653 -0.76 R 24 5540.84087 5540.84057 0.30 R 25 5541.21805 5541.21815 -0.10 R 26 5541.57811 5541.57927 -1.16 R 27 5541.93264 5541.92394 8.70 ? R 28 5542.25335 5542.25216 1.19 R 29 5542.56545 5542.56394 1.51 R 30 5542.85679 5542.85930 -2.51 ? R 31 5543.13805 5543.13823 -0.18 R 33 5543.64536 5543.64684 -1.48 R 34 5543.87823 5543.87654 1.69 R 35 5544.08992 5544.08985 0.07 R 37 5544.46687 5544.46734 -0.47 R 38 5544.63163 5544.63152 0.11 R 39 5544.77844 5544.77936 -0.92 R 40 5544.91218 5544.91084 1.34 R 41 5545.02470 5545.02599 -1.29 R 42 5545.12970 5545.12481 4.89 ? R 43 5545.20794 5545.20732 0.62 ? R 44 5545.27971 5545.27352 6.19 ? 1202e<--- 0200e band centerd at 5542.38cm-1 line obs calc obs-calc P 34 5505.55441 5505.55703 -2.62 ? P 33 5506.92025 5506.91134 8.91 ? P 32 5508.25993 5508.24920 10.73 ? P 30 5510.88957 5510.87556 14.01 ? P 29 5512.16804 5512.16408 3.96 ? P 28 5513.43775 5513.43616 1.59 P 27 5514.69142 5514.69180 -0.38 P 26 5515.93535 5515.93102 4.33 ? P 25 5517.15480 5517.15381 0.99 P 24 5518.35932 5518.36017 -0.85 P 23 5519.55043 5519.55010 0.33 P 22 5520.72460 5520.72360 1.00 P 20 5523.01771 5523.02133 -3.62 ? P 19 5524.14264 5524.14556 -2.92 P 18 5525.25065 5525.25335 -2.70 P 17 5526.34348 5526.34470 -1.22 P 16 5527.41974 5527.41963 0.11 P 15 5528.47826 5528.47811 0.15 P 14 5529.51676 5529.52015 -3.39 ? P 12 5531.55667 5531.55490 1.77 P 11 5532.55315 5532.54760 5.55 ? P 10 5533.52342 5533.52384 -0.42 P 9 5534.48301 5534.48362 -0.61 P 8 5535.42505 5535.42693 -1.88 P 7 5536.35554 5536.35378 1.76 ? P 6 5537.26560 5537.26415 1.45 ? R 4 5546.18927 5546.18953 -0.26 R 5 5546.90521 5546.90181 3.40 ? R 6 5547.59908 5547.59755 1.53 R 7 5548.28285 5548.27675 6.10 ? R 8 5548.94150 5548.93938 2.12 R 10 5550.21515 5550.21497 0.19 R 11 5550.82706 5550.82790 -0.84 R 12 5551.42494 5551.42425 0.69 R 13 5552.00016 5552.00401 -3.85 ? R 14 5552.56573 5552.56718 -1.45 R 15 5553.11526 5553.11375 1.51 R 16 5553.64864 5553.64371 4.93 ? R 18 5554.65507 5554.65376 1.31 R 19 5555.13490 5555.13385 1.06 R 21 5556.04425 5556.04407 0.18 R 22 5556.47396 5556.47420 -0.24 R 23 5556.88978 5556.88765 2.13 R 25 5557.66304 5557.66450 -1.46 R 26 5558.02760 5558.02788 -0.28 R 27 5558.37339 5558.37454 -1.15 R 28 5558.71679 5558.70447 12.32 ? R 29 5559.02359 5559.01766 5.93 ? R 30 5559.32141 5559.31409 7.32 ? R 31 5559.60040 5559.59375 6.65 ? R 32 5559.87015 5559.85662 13.53 ? R 33 5560.11247 5560.10269 9.78 ? R 34 5560.34641 5560.33193 14.48 ? 1222e<--- 0220e band centerd at 5545.38cm-1 line obs calc obs-calc P 31 5512.77043 5512.77017 0.26 P 30 5514.06044 5514.06127 -0.83 P 29 5515.33574 5515.33646 -0.72 P 27 5517.84490 5517.83906 5.84 ? P 26 5519.06938 5519.06648 2.90 ? P 25 5520.28044 5520.27796 2.49 P 24 5521.47520 5521.47350 1.70 P 23 5522.65310 5522.65310 0.00 P 22 5523.81778 5523.81675 1.03 P 21 5524.96255 5524.96446 -1.91 P 20 5526.09622 5526.09620 0.01 P 19 5527.21179 5527.21200 -0.21 P 18 5528.31121 5528.31183 -0.62 P 17 5529.39618 5529.39569 0.49 P 16 5530.46376 5530.46358 0.17 P 15 5531.51342 5531.51550 -2.09 P 14 5532.55316 5532.55145 1.71 P 13 5533.57154 5533.57141 0.13 P 12 5534.57526 5534.57539 -0.13 P 11 5535.56263 5535.56338 -0.75 P 10 5536.53392 5536.53538 -1.46 P 9 5537.49101 5537.49138 -0.37 P 8 5538.43261 5538.43139 1.23 P 7 5539.35386 5539.35539 -1.53 P 6 5540.26359 5540.26339 0.21 P 5 5541.14770 5541.15538 -7.68 ? R 3 5548.46397 5548.46241 1.57 R 4 5549.19553 5549.19415 1.39 R 5 5549.91162 5549.90985 1.77 R 6 5550.60931 5550.60951 -0.19 R 7 5551.29179 5551.29312 -1.33 R 8 5551.96094 5551.96068 0.26 R 9 5552.61211 5552.61219 -0.08 R 11 5553.86684 5553.86706 -0.22 R 12 5554.47064 5554.47041 0.23 R 13 5555.05027 5555.05769 -7.42 ? R 14 5555.62264 5555.62892 -6.28 * R 15 5556.18091 5556.18408 -3.17 ? R 16 5556.72294 5556.72318 -0.24 R 17 5557.24466 5557.24620 -1.54 R 18 5557.75229 5557.75316 -0.87 R 20 5558.71679 5558.71886 -2.06 R 21 5559.17787 5559.17759 0.28 R 22 5559.61697 5559.62025 -3.28 ? R 23 5560.04888 5560.04683 2.06 R 24 5560.45187 5560.45732 -5.45 ? R 25 5560.85222 5560.85174 0.48 R 26 5561.23137 5561.23007 1.30 R 27 5561.58805 5561.59232 -4.27 ? R 28 5561.93424 5561.93848 -4.23 ? R 29 5562.26644 5562.26855 -2.11 R 30 5562.58300 5562.58253 0.48 R 31 5562.87776 5562.88042 -2.65 ? R 32 5563.15952 5563.16222 -2.70 ? R 33 5563.42953 5563.42792 1.61 ? R 34 5563.67283 5563.67753 -4.70 ? R 36 5564.12828 5564.12846 -0.18 ? R 37 5564.32829 5564.32978 -1.49 ? 1112e<--- 0110e band centerd at 5567.10cm-1 line obs calc obs-calc P 51 5504.98731 5504.98619 1.12 P 50 5506.60834 5506.60831 0.03 P 49 5508.21338 5508.21443 -1.05 P 48 5509.81007 5509.80454 5.53 ? P 47 5511.37899 5511.37864 0.35 P 46 5512.94025 5512.93669 3.55 ? P 45 5514.47808 5514.47871 -0.62 P 44 5516.00704 5516.00466 2.38 P 43 5517.51365 5517.51454 -0.89 P 42 5519.00847 5519.00834 0.13 P 41 5520.48528 5520.48605 -0.77 P 40 5521.94720 5521.94765 -0.46 P 39 5523.39278 5523.39314 -0.35 P 38 5524.82242 5524.82249 -0.07 P 37 5526.23605 5526.23571 0.34 P 36 5527.63279 5527.63278 0.01 P 35 5529.01432 5529.01369 0.63 P 34 5530.37860 5530.37842 0.18 P 33 5531.72729 5531.72698 0.31 P 32 5533.05997 5533.05935 0.62 P 31 5534.37522 5534.37551 -0.29 P 29 5536.95925 5536.95920 0.04 P 28 5538.22819 5538.22671 1.48 P 27 5539.47951 5539.47798 1.53 P 26 5540.71649 5540.71300 3.49 ? P 25 5541.93264 5541.93177 0.87 ? P 24 5543.13805 5543.13427 3.78 ? P 23 5544.32351 5544.32050 3.01 ? P 22 5545.49291 5545.49045 2.46 ? P 21 5546.64491 5546.64411 0.80 ? P 20 5547.78179 5547.78148 0.31 ? P 19 5548.90204 5548.90254 -0.50 ? P 18 5550.00555 5550.00729 -1.74 ? P 17 5551.09367 5551.09571 -2.05 ? P 16 5552.16536 5552.16782 -2.45 ? P 15 5553.22044 5553.22359 -3.15 ? P 14 5554.25909 5554.26302 -3.93 ? P 13 5555.28200 5555.28610 -4.10 ? P 12 5556.28755 5556.29284 -5.29 ? P 11 5557.27850 5557.28321 -4.71 ? P 10 5558.25195 5558.25722 -5.27 ? P 9 5559.21003 5559.21486 -4.83 ? P 8 5560.14628 5560.15612 -9.84 ? P 7 5561.07650 5561.08100 -4.50 ? P 6 5561.98556 5561.98950 -3.94 ? P 5 5562.87776 5562.88160 -3.84 ? P 4 5563.75357 5563.75731 -3.74 ? P 3 5564.61343 5564.61661 -3.18 ? P 2 5565.45726 5565.45951 -2.25 ? R 1 5568.66835 5568.66696 1.39 ? R 2 5569.42990 5569.42777 2.13 ? R 3 5570.17885 5570.17215 6.71 ? R 4 5570.90453 5570.90009 4.44 ? R 5 5571.61311 5571.61160 1.51 ? R 6 5572.31524 5572.30667 8.57 ? R 7 5572.98619 5572.98530 0.89 R 8 5573.64760 5573.64749 0.11 R 9 5574.29312 5574.29323 -0.11 R 10 5574.92272 5574.92252 0.20 R 11 5575.53461 5575.53537 -0.76 R 12 5576.13078 5576.13176 -0.98 R 13 5576.71121 5576.71170 -0.48 R 14 5577.27455 5577.27518 -0.63 R 15 5577.82231 5577.82220 0.11 R 16 5578.35278 5578.35277 0.00 R 17 5578.86614 5578.86688 -0.74 R 18 5579.36421 5579.36454 -0.33 R 19 5579.84559 5579.84573 -0.14 R 20 5580.31064 5580.31046 0.18 R 21 5580.75854 5580.75874 -0.20 R 22 5581.19092 5581.19055 0.37 R 23 5581.60618 5581.60591 0.28 R 24 5582.00497 5582.00480 0.17 R 25 5582.38751 5582.38724 0.27 R 26 5582.75289 5582.75322 -0.33 R 27 5583.10315 5583.10274 0.41 R 28 5583.43593 5583.43581 0.12 R 29 5583.75314 5583.75242 0.72 R 30 5584.05300 5584.05258 0.41 R 31 5584.33634 5584.33629 0.05 R 32 5584.60323 5584.60355 -0.32 R 33 5584.85430 5584.85437 -0.07 R 34 5585.08800 5585.08874 -0.74 R 35 5585.30605 5585.30666 -0.61 R 36 5585.50676 5585.50815 -1.39 R 37 5585.68450 5585.69320 -8.70 ? R 38 5585.86526 5585.86181 3.45 ? R 39 5586.01398 5586.01400 -0.02 R 40 5586.14905 5586.14975 -0.71 R 41 5586.26902 5586.26909 -0.07 R 42 5586.37589 5586.37200 3.89 ? R 43 5586.45734 5586.45850 -1.15 R 44 5586.52855 5586.52858 -0.03 R 45 5586.58611 5586.58226 3.86 ? R 50 5586.60124 5586.60468 -3.44 ? R 46 5586.62066 5586.61953 1.13 R 49 5586.64014 5586.63297 7.17 ? R 47 5586.64014 5586.64040 -0.26 R 48 5586.64014 5586.64488 -4.74 ? 1112f<--- 0110e band centerd at 5567.10cm-1 line obs calc obs-calc Q 1 5567.07972 5567.07968 0.04 Q 2 5567.04750 5567.04860 -1.11 Q 3 5567.00592 5567.00345 2.46 Q 4 5566.94412 5566.94600 -1.87 Q 5 5566.87906 5566.87858 0.48 1112f<--- 0110f band centerd at 5567.10cm-1 line obs calc obs-calc P 55 5498.52981 5498.52621 3.60 ? P 54 5500.20144 5500.20270 -1.26 ? P 53 5501.86225 5501.86354 -1.29 P 52 5503.51126 5503.50869 2.57 ? P 51 5505.13744 5505.13816 -0.72 P 50 5506.75329 5506.75191 1.38 P 49 5508.34962 5508.34994 -0.32 P 48 5509.92948 5509.93222 -2.74 ? P 47 5511.49739 5511.49873 -1.34 P 46 5513.05103 5513.04947 1.56 P 45 5514.58625 5514.58441 1.84 P 44 5516.10299 5516.10354 -0.55 P 43 5517.60987 5517.60685 3.02 ? P 42 5519.09342 5519.09431 -0.89 P 41 5520.56569 5520.56591 -0.22 P 40 5522.01914 5522.02164 -2.50 ? P 39 5523.45481 5523.46148 -6.67 ? P 38 5524.88548 5524.88542 0.06 P 37 5526.29299 5526.29344 -0.45 P 36 5527.68484 5527.68553 -0.69 P 35 5529.06136 5529.06168 -0.32 P 34 5530.42176 5530.42187 -0.11 P 33 5531.76571 5531.76608 -0.37 P 32 5533.09424 5533.09432 -0.08 P 31 5534.40623 5534.40655 -0.32 P 30 5535.70190 5535.70278 -0.88 P 29 5536.98225 5536.98299 -0.74 P 28 5538.24696 5538.24717 -0.21 P 27 5539.49592 5539.49530 0.62 P 26 5540.71649 5540.72737 -10.88 ? P 25 5541.93264 5541.94338 -10.74 ? P 24 5543.13805 5543.14331 -5.26 ? P 23 5544.32351 5544.32716 -3.65 ? P 22 5545.49290 5545.49490 -2.00 ? P 21 5546.64491 5546.64654 -1.63 ? P 20 5547.78178 5547.78206 -0.28 ? P 19 5548.90203 5548.90146 0.57 ? P 18 5550.00554 5550.00472 0.82 ? P 17 5551.09366 5551.09183 1.83 ? P 16 5552.16536 5552.16279 2.57 ? P 15 5553.22043 5553.21759 2.84 ? P 14 5554.25909 5554.25622 2.87 ? P 13 5555.28200 5555.27867 3.33 ? P 12 5556.28755 5556.28494 2.61 ? P 11 5557.27850 5557.27501 3.49 ? P 10 5558.25195 5558.24889 3.06 ? P 9 5559.21003 5559.20656 3.47 ? P 8 5560.14628 5560.14802 -1.74 ? P 7 5561.07650 5561.07326 3.24 ? P 6 5561.98556 5561.98227 3.29 ? P 5 5562.87776 5562.87506 2.70 ? P 4 5563.75357 5563.75161 1.96 ? P 3 5564.61343 5564.61192 1.51 ? R 1 5568.66835 5568.66971 -1.36 ? R 2 5569.42989 5569.43249 -2.60 ? R 3 5570.17885 5570.17899 -0.14 ? R 4 5570.90452 5570.90923 -4.71 ? R 5 5571.61310 5571.62319 -10.10 ? R 6 5572.31524 5572.32088 -5.64 ? R 7 5573.00243 5573.00229 0.14 R 8 5573.66719 5573.66742 -0.23 R 9 5574.31622 5574.31627 -0.05 ? R 10 5574.94779 5574.94883 -1.04 R 11 5575.56530 5575.56511 0.19 R 12 5576.16568 5576.16510 0.58 R 13 5576.74855 5576.74881 -0.26 R 14 5577.31653 5577.31624 0.29 R 15 5577.86768 5577.86738 0.30 R 16 5578.40244 5578.40223 0.21 R 17 5578.92096 5578.92080 0.16 R 18 5579.42309 5579.42308 0.01 R 19 5579.90941 5579.90908 0.33 R 20 5580.37882 5580.37880 0.02 R 21 5580.83172 5580.83224 -0.52 R 22 5581.26913 5581.26940 -0.27 R 23 5581.69005 5581.69029 -0.24 R 24 5582.09560 5582.09490 0.70 R 25 5582.48326 5582.48324 0.02 R 26 5582.85617 5582.85532 0.85 R 27 5583.21093 5583.21113 -0.20 R 28 5583.55116 5583.55068 0.48 R 29 5583.87390 5583.87397 -0.07 R 30 5584.18129 5584.18101 0.28 R 31 5584.47240 5584.47180 0.60 R 32 5584.74724 5584.74635 0.89 R 33 5585.00413 5585.00466 -0.53 R 34 5585.24622 5585.24673 -0.51 R 35 5585.47298 5585.47258 0.40 R 36 5585.68449 5585.68220 2.29 ? R 37 5585.86526 5585.87561 -10.35 ? R 38 5586.05285 5586.05280 0.05 R 39 5586.22540 5586.21380 11.61 ? R 40 5586.36156 5586.35859 2.97 ? R 41 5586.48744 5586.48719 0.25 R 42 5586.60123 5586.59961 1.62 R 43 5586.69593 5586.69586 0.07 R 44 5586.77599 5586.77593 0.06 R 45 5586.83976 5586.83985 -0.09 R 46 5586.88581 5586.88762 -1.81 R 47 5586.92212 5586.91924 2.88 ? R 48 5586.92212 5586.93473 -12.61 ? R 49 5586.92212 5586.93410 -11.98 ? R 50 5586.92212 5586.91735 4.77 ? R 51 5586.88581 5586.88449 1.32 R 52 5586.83976 5586.83554 4.22 ? R 53 5586.77599 5586.77051 5.48 ? R 54 5586.69593 5586.68940 6.53 ? R 55 5586.60123 5586.59222 9.01 ? R 56 5586.48744 5586.47900 8.45 ? 1002e<--- 0000e band centerd at 5587.86cm-1 line obs calc obs-calc P 63 5504.45902 5504.45701 2.02 ? P 62 5506.28938 5506.28924 0.14 P 61 5508.10671 5508.10532 1.39 ? P 60 5509.90556 5509.90525 0.31 P 59 5511.68951 5511.68900 0.51 P 58 5513.45596 5513.45656 -0.60 P 57 5515.20744 5515.20791 -0.47 P 56 5516.94284 5516.94304 -0.20 P 55 5518.66127 5518.66193 -0.66 P 54 5520.36348 5520.36457 -1.09 P 53 5522.04992 5522.05094 -1.02 P 52 5523.72088 5523.72103 -0.15 P 51 5525.37198 5525.37482 -2.84 ? P 49 5528.63424 5528.63348 0.76 P 48 5530.23850 5530.23831 0.19 P 47 5531.82654 5531.82679 -0.25 P 46 5533.39907 5533.39892 0.15 P 45 5534.95450 5534.95467 -0.17 * P 44 5536.49384 5536.49404 -0.20 P 43 5538.01699 5538.01701 -0.03 P 42 5539.52373 5539.52358 0.15 P 41 5541.01345 5541.01373 -0.28 P 40 5542.48720 5542.48745 -0.25 P 39 5543.94471 5543.94473 -0.02 P 38 5545.38567 5545.38556 0.11 P 37 5546.81007 5546.80993 0.14 P 36 5548.21805 5548.21782 0.23 P 35 5549.60920 5549.60924 -0.04 P 34 5550.98417 5550.98416 0.01 P 33 5552.34239 5552.34259 -0.20 P 32 5553.68448 5553.68450 -0.02 P 31 5555.00975 5555.00989 -0.14 P 30 5556.31862 5556.31876 -0.14 P 29 5557.61125 5557.61109 0.16 P 28 5558.88681 5558.88687 -0.07 P 27 5560.14628 5560.14611 0.18 P 26 5561.38868 5561.38877 -0.09 P 25 5562.61490 5562.61487 0.03 P 24 5563.82440 5563.82439 0.01 P 23 5565.01739 5565.01733 0.06 P 22 5566.19370 5566.19367 0.03 P 21 5567.35344 5567.35341 0.03 P 20 5568.49653 5568.49654 -0.01 P 19 5569.62305 5569.62306 -0.01 P 18 5570.73294 5570.73296 -0.02 P 17 5571.82618 5571.82623 -0.05 P 16 5572.90285 5572.90286 -0.01 P 15 5573.96281 5573.96286 -0.05 P 14 5575.00620 5575.00620 0.00 P 13 5576.03288 5576.03289 -0.01 P 12 5577.04290 5577.04292 -0.03 P 11 5578.03629 5578.03629 0.00 * P 10 5579.01306 5579.01299 0.07 P 9 5579.97294 5579.97301 -0.07 P 8 5580.91629 5580.91635 -0.06 P 7 5581.84294 5581.84300 -0.06 P 6 5582.75289 5582.75296 -0.07 P 5 5583.64641 5583.64623 0.18 P 4 5584.52269 5584.52279 -0.10 P 3 5585.38252 5585.38265 -0.13 P 2 5586.22540 5586.22580 -0.40 P 1 5587.05234 5587.05223 0.11 R 0 5588.65547 5588.65494 0.53 R 1 5589.43164 5589.43120 0.44 R 2 5590.19104 5590.19074 0.30 R 3 5590.93340 5590.93355 -0.15 R 4 5591.65967 5591.65961 0.06 R 5 5592.36910 5592.36894 0.16 R 6 5593.06162 5593.06153 0.10 R 7 5593.73727 5593.73736 -0.10 R 8 5594.39644 5594.39646 -0.02 R 9 5595.03873 5595.03879 -0.07 R 10 5595.66430 5595.66438 -0.08 R 11 5596.27315 5596.27321 -0.06 R 12 5596.86524 5596.86528 -0.04 R 13 5597.44052 5597.44060 -0.08 R 14 5597.99905 5597.99915 -0.10 R 15 5598.54085 5598.54094 -0.09 R 16 5599.06587 5599.06596 -0.09 R 17 5599.57414 5599.57422 -0.08 R 18 5600.06565 5600.06571 -0.06 R 19 5600.54038 5600.54043 -0.05 R 20 5600.99834 5600.99838 -0.04 R 21 5601.43955 5601.43956 -0.01 R 22 5601.86391 5601.86398 -0.07 R 23 5602.27155 5602.27162 -0.07 R 24 5602.66241 5602.66249 -0.08 R 25 5603.03671 5603.03659 0.12 R 26 5603.39380 5603.39392 -0.13 R 27 5603.73450 5603.73449 0.01 R 28 5604.05827 5604.05828 -0.01 R 29 5604.36524 5604.36530 -0.06 R 30 5604.65568 5604.65556 0.12 R 31 5604.92905 5604.92905 0.00 R 32 5605.18564 5605.18578 -0.14 R 33 5605.42582 5605.42574 0.08 R 34 5605.64916 5605.64894 0.22 R 35 5605.85541 5605.85539 0.03 R 36 5606.04489 5606.04507 -0.18 R 37 5606.21779 5606.21800 -0.21 R 38 5606.37443 5606.37418 0.25 R 39 5606.51350 5606.51361 -0.11 R 40 5606.63656 5606.63630 0.26 R 41 5606.74258 5606.74224 0.34 R 42 5606.83168 5606.83145 0.24 R 43 5606.90354 5606.90391 -0.38 R 44 5606.96007 5606.95965 0.42 R 45 5606.99882 5606.99867 0.15 R 46 5607.02407 5607.02096 3.11 ? R 47 5607.02407 5607.02653 -2.46 ? R 48 5607.02407 5607.01539 8.68 ? R 51 5606.88324 5606.88176 1.48 R 52 5606.80379 5606.80384 -0.05 R 53 5606.70915 5606.70923 -0.08 R 54 5606.59460 5606.59794 -3.34 ? R 55 5606.47018 5606.46999 0.19 R 56 5606.32605 5606.32538 0.67 R 57 5606.16718 5606.16411 3.07 ? R 58 5605.98386 5605.98620 -2.34 ? R 59 5605.79212 5605.79165 0.47 R 60 5605.57995 5605.58048 -0.53 2311e<--- 0110e band centerd at 5683.56cm-1 line obs calc obs-calc P 42 5642.00174 5642.00181 -0.07 P 41 5643.17828 5643.17717 1.11 P 40 5644.34405 5644.34298 1.07 P 39 5645.50315 5645.49928 3.87 ? P 38 5646.64685 5646.64613 0.72 P 37 5647.78332 5647.78357 -0.25 P 36 5648.91034 5648.91164 -1.30 P 35 5650.03038 5650.03039 -0.01 P 34 5651.14072 5651.13987 0.85 P 33 5652.23831 5652.24011 -1.80 P 32 5653.33161 5653.33116 0.45 P 31 5654.41290 5654.41305 -0.15 P 30 5655.48507 5655.48582 -0.75 P 29 5656.54959 5656.54951 0.08 P 28 5657.60275 5657.60416 -1.41 P 27 5658.65044 5658.64979 0.65 P 26 5659.68650 5659.68644 0.06 P 25 5660.71386 5660.71414 -0.28 P 24 5661.73335 5661.73292 0.43 P 23 5662.74396 5662.74281 1.16 P 22 5663.74566 5663.74383 1.83 P 21 5664.73499 5664.73601 -1.02 P 20 5665.71977 5665.71938 0.39 P 19 5666.68762 5666.69395 -6.33 ? P 18 5667.65936 5667.65975 -0.39 P 17 5668.61659 5668.61681 -0.22 P 16 5669.56667 5669.56513 1.54 P 15 5670.50510 5670.50473 0.37 P 14 5671.43714 5671.43564 1.50 P 13 5672.35741 5672.35786 -0.45 P 12 5673.27127 5673.27142 -0.15 P 11 5674.17627 5674.17631 -0.04 P 10 5675.07127 5675.07256 -1.29 P 9 5675.95973 5675.96017 -0.44 P 8 5676.83845 5676.83915 -0.70 P 7 5677.71008 5677.70951 0.57 P 6 5678.57177 5678.57125 0.52 P 5 5679.42392 5679.42437 -0.45 P 4 5680.27218 5680.26889 3.29 ? P 3 5681.10488 5681.10480 0.08 ? P 2 5681.92678 5681.93209 -5.32 ? R 1 5685.15936 5685.15515 4.21 ? R 2 5685.93621 5685.93935 -3.14 ? R 3 5686.71556 5686.71492 0.64 R 4 5687.47996 5687.48184 -1.88 R 5 5688.24042 5688.24011 0.31 R 6 5688.98958 5688.98970 -0.12 R 7 5689.73038 5689.73061 -0.23 R 8 5690.46218 5690.46283 -0.65 R 9 5691.18541 5691.18633 -0.92 R 10 5691.90012 5691.90110 -0.98 R 11 5692.60746 5692.60712 0.34 R 12 5693.30498 5693.30438 0.60 R 13 5693.99375 5693.99284 0.91 R 14 5694.67173 5694.67249 -0.76 R 15 5695.34365 5695.34330 0.36 R 16 5696.00550 5696.00524 0.26 R 17 5696.65891 5696.65830 0.61 R 19 5697.93856 5697.93763 0.93 R 20 5698.56407 5698.56384 0.23 R 21 5699.18225 5699.18104 1.21 R 22 5699.78973 5699.78920 0.53 R 23 5700.38839 5700.38827 0.12 R 24 5700.97885 5700.97824 0.61 R 25 5701.55693 5701.55905 -2.12 ? R 26 5702.12956 5702.13066 -1.10 R 27 5702.69140 5702.69305 -1.65 R 28 5703.24538 5703.24616 -0.78 R 29 5703.79119 5703.78996 1.23 R 30 5704.32420 5704.32439 -0.19 R 31 5704.84959 5704.84942 0.17 R 32 5705.36303 5705.36500 -1.97 ? R 33 5705.87369 5705.87107 2.62 ? R 34 5706.36612 5706.36760 -1.48 R 35 5706.85309 5706.85452 -1.43 R 36 5707.33268 5707.33179 0.89 R 37 5707.79959 5707.79935 0.24 R 38 5708.25069 5708.25714 -6.45 ? R 39 5708.70542 5708.70512 0.30 R 40 5709.14273 5709.14322 -0.49 2311f<--- 0110f band centerd at 5683.56cm-1 line obs calc obs-calc P 43 5643.09280 5643.09835 -5.55 ? P 42 5644.17453 5644.17864 -4.11 ? P 41 5645.25085 5645.25158 -0.73 P 40 5646.31549 5646.31723 -1.74 P 39 5647.37176 5647.37566 -3.90 ? P 38 5648.42919 5648.42695 2.24 P 37 5649.47244 5649.47115 1.29 P 36 5650.50994 5650.50833 1.61 P 35 5651.54350 5651.53856 4.94 ? P 34 5652.55873 5652.56189 -3.16 ? P 33 5653.58315 5653.57838 4.77 ? P 32 5654.58711 5654.58810 -0.99 P 31 5655.58839 5655.59108 -2.69 ? P 30 5656.58634 5656.58739 -1.05 P 29 5657.57712 5657.57707 0.05 P 28 5658.55963 5658.56019 -0.56 P 27 5659.53752 5659.53677 0.75 P 26 5660.50776 5660.50687 0.89 P 25 5661.47002 5661.47054 -0.52 P 24 5662.42854 5662.42781 0.73 P 23 5663.37942 5663.37873 0.69 P 22 5664.32197 5664.32332 -1.35 P 21 5665.26178 5665.26164 0.14 P 20 5666.19326 5666.19371 -0.45 P 19 5667.11921 5667.11957 -0.36 P 18 5668.03996 5668.03924 0.72 P 17 5668.95667 5668.95276 3.91 ? P 16 5669.85958 5669.86015 -0.57 P 15 5670.76178 5670.76144 0.34 P 14 5671.65690 5671.65665 0.25 P 13 5672.54559 5672.54581 -0.22 P 12 5673.42791 5673.42893 -1.02 P 11 5674.30783 5674.30603 1.80 P 10 5675.17679 5675.17713 -0.34 P 9 5676.04127 5676.04224 -0.97 P 8 5676.89989 5676.90138 -1.49 P 7 5677.75652 5677.75455 1.97 P 6 5678.60160 5678.60176 -0.16 P 5 5679.44334 5679.44303 0.31 P 4 5680.27218 5680.27835 -6.17 ? P 3 5681.10488 5681.10773 -2.85 ? P 2 5681.92678 5681.93117 -4.39 ? R 1 5685.15936 5685.16552 -6.16 ? R 2 5685.95725 5685.95922 -1.97 ? R 3 5686.75019 5686.74696 3.23 ? R 4 5687.52795 5687.52872 -0.77 R 5 5688.30504 5688.30448 0.56 R 6 5689.07353 5689.07424 -0.71 R 8 5690.59574 5690.59566 0.08 R 9 5691.34802 5691.34728 0.74 R 10 5692.09230 5692.09282 -0.52 R 11 5692.83272 5692.83225 0.47 R 12 5693.56502 5693.56554 -0.52 R 13 5694.29296 5694.29266 0.30 R 14 5695.01437 5695.01360 0.77 R 15 5695.72786 5695.72830 -0.44 R 16 5696.43774 5696.43675 0.99 R 17 5697.13820 5697.13890 -0.71 R 18 5697.83483 5697.83473 0.10 R 19 5698.52501 5698.52418 0.83 R 20 5699.20715 5699.20722 -0.07 R 21 5699.88457 5699.88381 0.76 R 22 5700.55363 5700.55390 -0.27 R 23 5701.21823 5701.21745 0.78 R 24 5701.87355 5701.87440 -0.85 R 25 5702.52675 5702.52472 2.03 ? R 26 5703.16750 5703.16834 -0.84 R 27 5703.80339 5703.80521 -1.82 R 28 5704.43442 5704.43528 -0.86 R 29 5705.05768 5705.05850 -0.82 R 30 5705.67582 5705.67479 1.03 R 31 5706.28466 5706.28410 0.56 R 32 5706.88629 5706.88638 -0.09 R 33 5707.48106 5707.48154 -0.48 R 34 5708.06716 5708.06954 -2.38 ? R 35 5708.65119 5708.65029 0.90 R 36 5709.22531 5709.22373 1.58 R 37 5709.78848 5709.78979 -1.31 R 38 5710.34777 5710.34839 -0.62 R 39 5710.90204 5710.89946 2.58 ? 2201e<--- 0000e band centerd at 5709.25cm-1 line obs calc obs-calc P 56 5652.18758 5652.21900 -31.42 # P 55 5653.45308 5653.47781 -24.73 # P 54 5654.69734 5654.72675 -29.41 # P 53 5655.92596 5655.96585 -39.89 # P 51 5658.44399 5658.41467 29.32 # P 50 5659.63545 5659.62449 10.96 # P 49 5660.82394 5660.82463 -0.69 P 48 5662.02447 5662.01515 9.32 ? P 47 5663.19671 5663.19611 0.60 P 46 5664.36723 5664.36757 -0.34 P 45 5665.52909 5665.52959 -0.50 P 44 5666.68762 5666.68224 5.38 ? P 43 5667.82526 5667.82559 -0.33 P 42 5668.95667 5668.95971 -3.04 ? P 41 5670.08454 5670.08468 -0.14 P 40 5671.20044 5671.20058 -0.14 P 39 5672.30683 5672.30747 -0.64 P 38 5673.40537 5673.40544 -0.07 P 37 5674.49504 5674.49457 0.47 P 36 5675.57454 5675.57494 -0.40 P 35 5676.64645 5676.64663 -0.18 P 34 5677.71008 5677.70973 0.35 P 33 5678.76439 5678.76431 0.08 P 32 5679.81031 5679.81046 -0.15 P 31 5680.84793 5680.84826 -0.33 P 30 5681.87829 5681.87778 0.51 P 29 5682.89905 5682.89912 -0.07 P 28 5683.91260 5683.91235 0.25 P 27 5684.91718 5684.91755 -0.37 P 26 5685.91511 5685.91480 0.31 P 25 5686.90409 5686.90416 -0.07 P 24 5687.88528 5687.88572 -0.44 P 23 5688.85978 5688.85954 0.24 P 22 5689.82608 5689.82571 0.37 P 21 5690.78387 5690.78427 -0.40 P 20 5691.73486 5691.73531 -0.45 P 19 5692.67888 5692.67888 0.00 P 18 5693.61498 5693.61505 -0.07 P 17 5694.54352 5694.54386 -0.34 P 16 5695.46541 5695.46539 0.02 P 15 5696.37977 5696.37967 0.10 P 14 5697.28642 5697.28676 -0.35 P 13 5698.18694 5698.18671 0.23 P 12 5699.07916 5699.07956 -0.40 P 11 5699.96550 5699.96534 0.16 P 10 5700.84421 5700.84410 0.11 P 9 5701.71569 5701.71586 -0.17 P 8 5702.58070 5702.58066 0.04 P 7 5703.43859 5703.43853 0.06 P 6 5704.28965 5704.28948 0.17 P 5 5705.13404 5705.13353 0.51 P 4 5705.97066 5705.97070 -0.04 P 3 5706.80120 5706.80099 0.21 P 2 5707.62504 5707.62443 0.61 P 1 5708.44049 5708.44100 -0.52 R 0 5710.05327 5710.05357 -0.30 R 1 5710.85054 5710.84955 0.99 R 2 5711.63881 5711.63865 0.16 R 3 5712.42073 5712.42085 -0.12 R 4 5713.19595 5713.19613 -0.18 R 5 5713.96435 5713.96447 -0.12 R 6 5714.72545 5714.72584 -0.39 R 7 5715.48009 5715.48022 -0.13 R 8 5716.22784 5716.22757 0.27 R 9 5716.96798 5716.96784 0.14 R 10 5717.70066 5717.70101 -0.36 R 11 5718.42722 5718.42703 0.19 R 12 5719.14569 5719.14585 -0.16 R 13 5719.85730 5719.85741 -0.11 R 14 5720.56151 5720.56167 -0.16 R 15 5721.25856 5721.25857 -0.01 R 16 5721.94788 5721.94805 -0.17 R 17 5722.62990 5722.63004 -0.14 R 18 5723.30416 5723.30447 -0.31 R 19 5723.97147 5723.97129 0.18 R 20 5724.63023 5724.63042 -0.19 R 21 5725.28197 5725.28178 0.19 R 22 5725.92527 5725.92530 -0.03 R 23 5726.56067 5726.56091 -0.24 R 24 5727.18874 5727.18851 0.23 R 25 5727.80828 5727.80804 0.24 R 26 5728.41917 5728.41940 -0.23 R 27 5729.02246 5729.02252 -0.06 R 28 5729.61728 5729.61730 -0.02 R 29 5730.20405 5730.20367 0.39 R 30 5730.78217 5730.78152 0.65 R 31 5731.35074 5731.35077 -0.03 R 32 5731.91153 5731.91134 0.19 R 33 5732.46392 5732.46313 0.79 R 34 5733.00605 5733.00606 -0.01 R 35 5733.54023 5733.54003 0.20 R 36 5734.06534 5734.06495 0.39 R 37 5734.58080 5734.58074 0.06 R 38 5735.08739 5735.08731 0.08 R 39 5735.58407 5735.58457 -0.50 R 40 5736.07215 5736.07243 -0.28 R 41 5736.55053 5736.55082 -0.29 R 42 5737.01961 5737.01964 -0.03 R 43 5737.47911 5737.47883 0.28 R 44 5737.92795 5737.92830 -0.35 R 45 5738.36844 5738.36798 0.46 R 46 5738.79883 5738.79779 1.04 R 47 5739.22190 5739.21768 4.22 ? R 48 5739.63578 5739.62757 8.21 # R 49 5740.05825 5740.02740 30.85 # R 50 5740.32466 5740.41712 -92.46 # R 51 5740.75719 5740.79667 -39.48 # R 52 5741.13483 5741.16601 -31.18 # R 53 5741.49574 5741.52510 -29.36 # R 54 5741.84553 5741.87390 -28.37 # R 55 5742.18755 5742.21238 -24.83 # 4001e<--- 1000e band centerd at 5795.63cm-1 line obs calc obs-calc P 40 5753.75784 5753.75750 0.34 P 39 5755.04984 5755.04905 0.79 P 38 5756.32705 5756.32771 -0.66 P 37 5757.59486 5757.59351 1.35 P 36 5758.85139 5758.84650 4.89 ? P 35 5760.08451 5760.08670 -2.19 P 34 5761.31571 5761.31415 1.56 P 33 5762.52914 5762.52889 0.25 P 32 5763.73057 5763.73094 -0.37 P 31 5764.91747 5764.92035 -2.88 ? P 30 5766.09981 5766.09713 2.68 ? P 29 5767.25576 5767.26132 -5.56 ? P 28 5768.41161 5768.41294 -1.33 P 27 5769.55224 5769.55203 0.21 P 26 5770.68056 5770.67861 1.95 P 25 5771.79276 5771.79269 0.07 P 24 5772.89514 5772.89432 0.82 P 23 5773.98376 5773.98349 0.27 P 22 5775.06155 5775.06025 1.30 P 21 5776.12589 5776.12460 1.29 P 20 5777.17402 5777.17657 -2.55 P 19 5778.21663 5778.21618 0.45 P 18 5779.24441 5779.24343 0.98 P 17 5780.25846 5780.25835 0.11 P 16 5781.26061 5781.26095 -0.34 P 15 5782.24939 5782.25124 -1.85 P 14 5783.22892 5783.22923 -0.31 P 12 5785.14811 5785.14838 -0.27 P 11 5786.09054 5786.08955 0.99 P 10 5787.01655 5787.01846 -1.91 P 9 5787.93672 5787.93512 1.60 P 8 5788.83925 5788.83954 -0.29 P 7 5789.73317 5789.73171 1.46 P 6 5790.60730 5790.61165 -4.35 ? P 5 5791.48043 5791.47935 1.08 P 4 5792.33547 5792.33482 0.65 P 3 5793.17688 5793.17805 -1.17 R 1 5797.20696 5797.21066 -3.71 ? R 2 5797.98247 5797.98045 2.02 R 3 5798.73607 5798.73797 -1.90 R 4 5799.48316 5799.48323 -0.07 R 5 5800.21389 5800.21621 -2.32 R 6 5800.93975 5800.93690 2.85 ? R 8 5802.34202 5802.34137 0.65 R 9 5803.02607 5803.02513 0.94 R 10 5803.69664 5803.69655 0.09 R 11 5804.35285 5804.35561 -2.76 ? R 12 5804.99831 5805.00231 -4.00 ? R 13 5805.63635 5805.63662 -0.27 R 14 5806.25874 5806.25852 0.22 R 16 5807.46434 5807.46502 -0.68 R 17 5808.04927 5808.04958 -0.31 R 18 5808.62070 5808.62165 -0.95 R 19 5809.18038 5809.18120 -0.83 R 20 5809.73012 5809.72822 1.90 R 21 5810.26485 5810.26266 2.19 R 22 5810.78510 5810.78452 0.58 R 23 5811.29165 5811.29375 -2.10 R 24 5811.78818 5811.79032 -2.14 R 25 5812.27212 5812.27422 -2.10 R 26 5812.74566 5812.74540 0.26 R 27 5813.20492 5813.20384 1.09 R 28 5813.64766 5813.64949 -1.83 R 29 5814.08362 5814.08233 1.29 R 30 5814.50306 5814.50231 0.75 R 31 5814.91037 5814.90941 0.97 R 32 5815.30351 5815.30357 -0.06 R 33 5815.68627 5815.68477 1.50 R 34 5816.04945 5816.05296 -3.51 ? R 35 5816.40567 5816.40809 -2.42 R 36 5816.74869 5816.75014 -1.45 R 37 5817.07972 5817.07904 0.68 R 38 5817.39080 5817.39475 -3.95 ? R 39 5817.70614 5817.69724 8.90 ? R 40 5817.99190 5817.98644 5.46 ? 3201e<--- 0200e band centerd at 5797.93cm-1 line obs calc obs-calc P 37 5759.72722 5759.72589 1.33 P 36 5760.98461 5760.98594 -1.33 P 35 5762.23194 5762.23276 -0.82 P 34 5763.46057 5763.46643 -5.86 ? P 33 5764.68906 5764.68701 2.05 P 32 5765.89503 5765.89456 0.47 P 31 5767.08597 5767.08916 -3.19 P 30 5768.27656 5768.27086 5.70 ? P 29 5769.43547 5769.43972 -4.25 ? P 28 5770.59778 5770.59580 1.98 P 27 5771.74109 5771.73915 1.94 P 26 5772.86796 5772.86982 -1.86 P 25 5773.98376 5773.98785 -4.09 ? P 24 5775.09333 5775.09330 0.03 P 23 5776.18414 5776.18621 -2.07 P 22 5777.26538 5777.26662 -1.24 P 21 5778.33526 5778.33456 0.70 P 20 5779.38964 5779.39008 -0.44 P 19 5780.43565 5780.43320 2.45 P 18 5781.46272 5781.46397 -1.25 P 17 5782.48275 5782.48241 0.35 P 16 5783.48868 5783.48854 0.14 P 15 5784.47930 5784.48239 -3.09 ? P 14 5785.46443 5785.46400 0.43 P 13 5786.43394 5786.43337 0.57 P 12 5787.39181 5787.39053 1.28 P 11 5788.33640 5788.33549 0.91 P 9 5790.18951 5790.18890 0.61 P 8 5791.09801 5791.09736 0.65 P 6 5792.88151 5792.87787 3.64 ? R 4 5801.80741 5801.80325 4.16 ? R 5 5802.54515 5802.54172 3.43 ? R 6 5803.26582 5803.26798 -2.16 R 7 5803.98604 5803.98203 4.02 ? R 8 5804.68269 5804.68382 -1.13 R 9 5805.37319 5805.37335 -0.16 R 10 5806.04775 5806.05059 -2.84 ? R 11 5806.71527 5806.71552 -0.25 R 12 5807.36937 5807.36809 1.28 R 13 5808.00768 5808.00830 -0.62 R 14 5808.63512 5808.63610 -0.98 R 15 5809.25149 5809.25145 0.04 R 16 5809.85311 5809.85433 -1.22 R 17 5810.45043 5810.44470 5.73 ? R 18 5811.02366 5811.02251 1.15 R 19 5811.58708 5811.58772 -0.64 R 20 5812.14191 5812.14030 1.61 R 21 5812.68113 5812.68018 0.95 R 22 5813.20492 5813.20733 -2.42 R 23 5813.72084 5813.72170 -0.86 R 24 5814.22374 5814.22322 0.52 R 25 5814.71145 5814.71185 -0.40 R 26 5815.18328 5815.18752 -4.24 ? R 27 5815.65111 5815.65019 0.93 R 28 5816.10281 5816.09977 3.04 ? R 29 5816.53778 5816.53622 1.56 R 30 5816.95551 5816.95945 -3.94 ? R 31 5817.37033 5817.36941 0.92 R 32 5817.76473 5817.76602 -1.29 R 33 5818.14868 5818.14920 -0.52 R 34 5818.52242 5818.51887 3.55 ? R 35 5818.87961 5818.87497 4.65 ? R 37 5819.55145 5819.54606 5.39 ? R 38 5819.85660 5819.86088 -4.28 ? 3221e<--- 0220e band centerd at 5802.50cm-1 line obs calc obs-calc P 25 5778.78697 5778.78671 0.26 P 24 5779.87032 5779.86972 0.60 P 23 5780.93980 5780.94181 -2.01 P 22 5782.00994 5782.00293 7.00 ? P 20 5784.08983 5784.09209 -2.26 P 19 5785.11810 5785.12005 -1.95 P 18 5786.13496 5786.13687 -1.91 P 17 5787.14393 5787.14252 1.40 P 16 5788.13947 5788.13697 2.50 P 15 5789.12229 5789.12017 2.11 P 14 5790.09342 5790.09210 1.32 P 13 5791.05420 5791.05274 1.46 P 12 5792.00928 5792.00204 7.24 ? P 11 5792.93929 5792.93999 -0.69 P 10 5793.86589 5793.86656 -0.66 P 9 5794.78260 5794.78173 0.88 P 8 5795.68763 5795.68548 2.16 P 7 5796.57723 5796.57779 -0.56 P 6 5797.45639 5797.45865 -2.26 P 5 5798.32395 5798.32804 -4.10 ? P 4 5799.18575 5799.18595 -0.20 R 2 5804.86246 5804.86922 -6.77 ? R 3 5805.63635 5805.63507 1.28 ? R 4 5806.38783 5806.38941 -1.58 R 5 5807.13312 5807.13225 0.87 R 7 5808.58652 5808.58346 3.06 ? R 8 5809.29097 5809.29186 -0.89 R 9 5809.98878 5809.98880 -0.02 R 10 5810.67379 5810.67430 -0.51 R 12 5812.01012 5812.01106 -0.94 R 13 5812.66410 5812.66236 1.74 R 14 5813.30254 5813.30230 0.24 R 15 5813.92813 5813.93092 -2.79 ? R 17 5815.14949 5815.15426 -4.77 ? R 18 5815.74341 5815.74905 -5.64 ? R 19 5816.32344 5816.33263 -9.19 ? R 20 5816.90500 5816.90504 -0.03 R 21 5817.46872 5817.46630 2.42 ? R 22 5818.01543 5818.01647 -1.05 R 23 5818.55571 5818.55558 0.12 R 24 5819.08557 5819.08368 1.89 3221f<--- 0220f band centerd at 5802.50cm-1 line obs calc obs-calc P 29 5774.29284 5774.28420 8.64 ? P 28 5775.42749 5775.42143 6.07 ? P 27 5776.55060 5776.54656 4.04 ? P 25 5778.76157 5778.76076 0.82 P 24 5779.85133 5779.84993 1.40 P 23 5780.92679 5780.92721 -0.42 P 22 5781.99517 5781.99264 2.53 P 20 5784.08983 5784.08814 1.69 P 19 5785.11810 5785.11828 -0.19 P 18 5786.13496 5786.13674 -1.78 P 17 5787.14393 5787.14355 0.38 P 16 5788.13947 5788.13874 0.73 P 15 5789.12229 5789.12233 -0.05 P 14 5790.09342 5790.09436 -0.94 P 13 5791.05420 5791.05486 -0.66 P 12 5792.00928 5792.00385 5.44 ? P 11 5792.93929 5792.94134 -2.05 P 10 5793.86589 5793.86736 -1.47 P 9 5794.78260 5794.78193 0.68 P 8 5795.68763 5795.68505 2.58 P 7 5796.57723 5796.57675 0.48 P 6 5797.45639 5797.45704 -0.65 P 5 5798.32395 5798.32592 -1.97 ? P 4 5799.18575 5799.18339 2.36 R 2 5804.86246 5804.86664 -4.18 ? R 3 5805.63635 5805.63290 3.46 ? R 4 5806.38783 5806.38772 0.12 R 5 5807.13312 5807.13109 2.04 R 7 5808.58652 5808.58340 3.12 ? R 8 5809.29097 5809.29231 -1.34 R 9 5809.98878 5809.98968 -0.90 R 10 5810.67379 5810.67550 -1.71 R 12 5812.01012 5812.01234 -2.23 R 13 5812.66410 5812.66332 0.78 R 14 5813.30254 5813.30261 -0.07 R 15 5813.92813 5813.93018 -2.06 ? R 17 5815.14949 5815.15003 -0.54 ? R 18 5815.74341 5815.74222 1.19 ? R 19 5816.32344 5816.32253 0.91 ? R 20 5816.89020 5816.89091 -0.71 R 22 5817.99190 5817.99169 0.22 R 23 5818.52243 5818.52398 -1.55 R 24 5819.04628 5819.04414 2.15 R 25 5819.55146 5819.55210 -0.64 R 27 5820.52959 5820.53120 -1.61 3111e<--- 0110e band centerd at 5815.54cm-1 line obs calc obs-calc P 53 5755.34160 5755.34051 1.09 P 52 5756.79629 5756.80558 -9.29 ? P 51 5758.25793 5758.25776 0.17 P 50 5759.69581 5759.69709 -1.28 P 49 5761.12138 5761.12356 -2.18 P 48 5762.52914 5762.53720 -8.06 ? P 47 5763.93923 5763.93803 1.20 P 46 5765.32523 5765.32607 -0.84 P 45 5766.70082 5766.70132 -0.50 P 44 5768.06391 5768.06382 0.09 P 43 5769.41179 5769.41356 -1.77 P 42 5770.75003 5770.75058 -0.55 P 41 5772.08168 5772.07487 6.81 ? P 40 5773.38123 5773.38647 -5.24 ? P 39 5774.68533 5774.68537 -0.04 P 38 5775.97067 5775.97160 -0.93 P 37 5777.24527 5777.24516 0.11 P 36 5778.50595 5778.50608 -0.13 P 35 5779.75504 5779.75435 0.69 P 34 5780.99033 5780.99000 0.33 P 33 5782.21281 5782.21304 -0.23 P 32 5783.42389 5783.42347 0.42 P 31 5784.62196 5784.62130 0.66 P 30 5785.80590 5785.80655 -0.65 P 29 5786.98025 5786.97923 1.02 P 28 5788.13946 5788.13934 0.12 P 27 5789.28717 5789.28689 0.28 P 26 5790.42252 5790.42189 0.63 P 25 5791.54504 5791.54435 0.69 P 24 5792.65446 5792.65427 0.19 P 23 5793.75236 5793.75167 0.69 P 22 5794.83707 5794.83654 0.53 P 21 5795.90875 5795.90890 -0.15 P 19 5798.01644 5798.01608 0.36 P 18 5799.05066 5799.05092 -0.26 P 17 5800.07356 5800.07326 0.30 P 16 5801.08298 5801.08311 -0.13 P 15 5802.08072 5802.08047 0.25 P 14 5803.06496 5803.06534 -0.38 P 13 5804.03696 5804.03772 -0.76 P 12 5804.99831 5804.99762 0.69 P 11 5805.94464 5805.94504 -0.40 P 10 5806.87941 5806.87998 -0.57 P 9 5807.80209 5807.80243 -0.34 P 8 5808.71215 5808.71241 -0.26 P 7 5809.60997 5809.60990 0.07 P 6 5810.49446 5810.49491 -0.45 P 5 5811.37023 5811.36744 2.79 ? P 4 5812.22854 5812.22748 1.06 ? P 3 5813.07453 5813.07503 -0.50 P 2 5813.90886 5813.91010 -1.24 R 1 5817.12774 5817.12538 2.36 ? R 2 5817.89837 5817.89794 0.43 R 3 5818.65793 5818.65798 -0.05 R 5 5820.14031 5820.14050 -0.19 R 6 5820.86297 5820.86296 0.01 R 7 5821.57261 5821.57288 -0.27 R 8 5822.26997 5822.27025 -0.28 R 9 5822.95455 5822.95506 -0.51 R 10 5823.62773 5823.62731 0.42 R 11 5824.28676 5824.28699 -0.23 R 12 5824.93347 5824.93408 -0.61 R 13 5825.56859 5825.56858 0.01 R 14 5826.19057 5826.19047 0.10 R 15 5826.80025 5826.79975 0.50 R 16 5827.39659 5827.39641 0.18 R 17 5827.98120 5827.98043 0.77 R 18 5828.55228 5828.55180 0.48 R 20 5829.65687 5829.65655 0.32 R 21 5830.19048 5830.18990 0.58 R 22 5830.70942 5830.71055 -1.13 R 23 5831.21050 5831.21848 -7.98 ? R 24 5831.71361 5831.71369 -0.08 R 25 5832.19601 5832.19615 -0.14 R 26 5832.66665 5832.66584 0.81 R 27 5833.12309 5833.12277 0.33 R 28 5833.56720 5833.56689 0.31 R 29 5833.99829 5833.99821 0.08 R 30 5834.41680 5834.41670 0.10 R 31 5834.82184 5834.82235 -0.51 ? R 32 5835.21651 5835.21513 1.38 R 33 5835.59565 5835.59504 0.61 R 34 5835.96647 5835.96204 4.43 ? R 35 5836.31570 5836.31612 -0.42 R 36 5836.67094 5836.65725 13.69 ? R 37 5836.98553 5836.98543 0.10 R 38 5837.30040 5837.30063 -0.23 R 39 5837.60172 5837.60282 -1.10 R 40 5837.88613 5837.89199 -5.86 ? R 41 5838.16856 5838.16811 0.45 R 42 5838.43140 5838.43116 0.24 R 43 5838.67903 5838.68111 -2.08 ? R 44 5838.91786 5838.91795 -0.09 R 45 5839.14005 5839.14165 -1.60 R 47 5839.54457 5839.54953 -4.96 ? R 48 5839.73045 5839.73366 -3.21 ? R 49 5839.90755 5839.90454 3.01 ? R 50 5840.06534 5840.06216 3.18 ? R 51 5840.20720 5840.20648 0.72 R 52 5840.33884 5840.33749 1.35 R 53 5840.45575 5840.45514 0.61 R 54 5840.56476 5840.55942 5.35 ? R 55 5840.64908 5840.65029 -1.21 ? R 56 5840.73267 5840.72772 4.95 ? 3111f<--- 0110f band centerd at 5815.54cm-1 line obs calc obs-calc P 54 5756.14627 5756.14303 3.24 ? P 53 5757.53447 5757.53680 -2.33 ? P 52 5758.91487 5758.91915 -4.28 ? P 51 5760.29244 5760.29012 2.33 ? P 50 5761.65472 5761.64971 5.01 ? P 49 5762.99717 5762.99797 -0.80 P 48 5764.33689 5764.33490 1.99 P 47 5765.65964 5765.66055 -0.91 P 46 5766.97637 5766.97493 1.44 P 45 5768.27656 5768.27807 -1.51 P 44 5769.56940 5769.56998 -0.58 P 43 5770.85104 5770.85070 0.35 P 42 5772.11963 5772.12023 -0.60 P 41 5773.38123 5773.37861 2.62 ? P 40 5774.62523 5774.62585 -0.62 P 39 5775.86238 5775.86197 0.41 P 38 5777.08705 5777.08700 0.05 P 37 5778.30095 5778.30094 0.01 P 36 5779.50318 5779.50383 -0.65 P 35 5780.69641 5780.69567 0.75 P 34 5781.87659 5781.87647 0.12 P 33 5783.04636 5783.04627 0.09 P 32 5784.20453 5784.20507 -0.54 P 31 5785.35306 5785.35289 0.17 P 30 5786.49037 5786.48975 0.63 P 29 5787.61514 5787.61564 -0.50 P 28 5788.73055 5788.73060 -0.05 P 27 5789.83513 5789.83463 0.50 P 26 5790.92774 5790.92775 -0.01 P 25 5792.00928 5792.00996 -0.68 P 24 5793.08162 5793.08127 0.35 P 23 5794.14211 5794.14170 0.41 P 22 5795.19146 5795.19126 0.20 P 21 5796.23048 5796.22995 0.53 P 20 5797.25769 5797.25779 -0.10 P 19 5798.27464 5798.27478 -0.14 P 18 5799.28109 5799.28093 0.16 P 17 5800.27642 5800.27624 0.18 P 16 5801.26118 5801.26072 0.46 P 15 5802.23457 5802.23438 0.19 P 14 5803.19752 5803.19722 0.30 P 13 5804.14922 5804.14925 -0.03 P 12 5805.08983 5805.09046 -0.63 P 11 5806.02056 5806.02087 -0.31 P 10 5806.94035 5806.94047 -0.12 P 9 5807.84900 5807.84927 -0.28 P 8 5808.74707 5808.74727 -0.20 P 7 5809.63357 5809.63447 -0.90 P 5 5811.37023 5811.37646 -6.23 ? P 4 5812.22854 5812.23126 -2.72 ? P 3 5813.07453 5813.07525 -0.72 P 2 5813.90886 5813.90843 0.43 R 1 5817.12774 5817.13303 -5.29 ? R 2 5817.90962 5817.91213 -2.51 ? R 3 5818.67954 5818.68040 -0.86 R 5 5820.18480 5820.18441 0.39 R 6 5820.91935 5820.92014 -0.79 R 7 5821.64519 5821.64500 0.19 R 8 5822.35878 5822.35900 -0.22 R 9 5823.06295 5823.06212 0.83 R 10 5823.75468 5823.75435 0.33 R 11 5824.43571 5824.43568 0.03 R 12 5825.10594 5825.10610 -0.16 R 14 5826.41460 5826.41417 0.43 R 15 5827.05175 5827.05178 -0.03 R 16 5827.67874 5827.67844 0.30 R 18 5828.89918 5828.89881 0.37 R 19 5829.49218 5829.49249 -0.31 R 20 5830.07587 5830.07516 0.71 R 21 5830.64723 5830.64679 0.44 R 22 5831.21050 5831.20736 3.14 ? R 23 5831.75714 5831.75686 0.28 R 24 5832.29300 5832.29528 -2.28 ? R 25 5832.82244 5832.82258 -0.14 R 26 5833.33912 5833.33875 0.37 R 27 5833.84440 5833.84378 0.62 R 28 5834.33778 5834.33764 0.14 R 29 5834.82184 5834.82031 1.53 ? R 30 5835.29028 5835.29177 -1.49 R 31 5835.75165 5835.75199 -0.34 R 32 5836.20102 5836.20096 0.06 R 33 5836.63873 5836.63865 0.08 R 34 5837.06508 5837.06503 0.05 R 35 5837.48017 5837.48008 0.09 R 36 5837.88613 5837.88378 2.35 ? R 37 5838.27535 5838.27610 -0.75 R 38 5838.66079 5838.65702 3.77 ? R 39 5839.02709 5839.02650 0.60 R 41 5839.73045 5839.73104 -0.59 ? R 42 5840.06534 5840.06605 -0.71 R 43 5840.38949 5840.38951 -0.02 R 45 5841.00207 5841.00167 0.40 R 47 5841.56726 5841.56727 -0.01 R 49 5842.09011 5842.08605 4.06 ? R 50 5842.32815 5842.32781 0.34 3001e<--- 0000e band centerd at 5829.91cm-1 line obs calc obs-calc P 65 5752.40283 5752.40076 2.07 ? P 64 5753.99307 5753.99308 -0.01 P 63 5755.57224 5755.57225 -0.01 P 62 5757.13878 5757.13830 0.48 P 61 5758.69090 5758.69125 -0.35 P 60 5760.23130 5760.23113 0.17 P 59 5761.75662 5761.75799 -1.37 P 58 5763.27186 5763.27184 0.02 P 57 5764.77313 5764.77272 0.41 P 56 5766.26030 5766.26067 -0.37 P 55 5767.73568 5767.73571 -0.03 P 54 5769.19778 5769.19788 -0.10 P 53 5770.64719 5770.64722 -0.03 P 52 5772.08168 5772.08376 -2.08 ? P 51 5773.50758 5773.50753 0.05 P 50 5774.91896 5774.91857 0.39 P 49 5776.31663 5776.31691 -0.28 P 48 5777.70214 5777.70259 -0.46 P 47 5779.07600 5779.07565 0.35 P 46 5780.43565 5780.43611 -0.46 P 45 5781.78378 5781.78401 -0.23 P 44 5783.11903 5783.11939 -0.36 P 43 5784.44213 5784.44228 -0.15 P 42 5785.75290 5785.75272 0.18 P 41 5787.05046 5787.05073 -0.27 P 40 5788.33640 5788.33636 0.04 P 39 5789.60958 5789.60963 -0.05 P 38 5790.87040 5790.87058 -0.18 P 37 5792.11915 5792.11925 -0.10 P 36 5793.35549 5793.35565 -0.16 P 35 5794.58007 5794.57982 0.25 P 34 5795.79203 5795.79181 0.22 P 33 5796.99162 5796.99162 0.00 P 32 5798.17952 5798.17930 0.22 P 31 5799.35508 5799.35487 0.21 P 30 5800.51838 5800.51836 0.02 P 29 5801.66993 5801.66981 0.13 P 28 5802.80925 5802.80922 0.03 P 27 5803.93677 5803.93664 0.13 P 26 5805.05216 5805.05208 0.08 P 25 5806.15560 5806.15557 0.03 P 24 5807.24719 5807.24714 0.05 P 23 5808.32679 5808.32680 -0.01 P 22 5809.39462 5809.39458 0.04 P 21 5810.45043 5810.45050 -0.07 P 20 5811.49461 5811.49457 0.04 P 19 5812.52692 5812.52682 0.10 P 18 5813.54714 5813.54727 -0.13 P 17 5814.55583 5814.55592 -0.09 P 16 5815.55266 5815.55280 -0.15 P 15 5816.53778 5816.53793 -0.15 P 14 5817.51113 5817.51130 -0.17 P 13 5818.47287 5818.47295 -0.08 P 12 5819.42284 5819.42287 -0.03 P 11 5820.36102 5820.36108 -0.06 P 10 5821.28755 5821.28758 -0.03 P 9 5822.20232 5822.20240 -0.08 P 8 5823.10541 5823.10552 -0.11 P 7 5823.99694 5823.99696 -0.02 P 6 5824.87668 5824.87672 -0.04 P 5 5825.74504 5825.74480 0.24 P 4 5826.60124 5826.60122 0.02 P 3 5827.44615 5827.44596 0.20 P 2 5828.27929 5828.27902 0.27 P 1 5829.10250 5829.10041 2.09 ? R 0 5830.70942 5830.70816 1.26 R 1 5831.49454 5831.49451 0.03 R 2 5832.26934 5832.26917 0.17 R 3 5833.03198 5833.03212 -0.14 R 4 5833.78334 5833.78337 -0.03 R 5 5834.52286 5834.52290 -0.04 R 6 5835.25064 5835.25069 -0.06 R 7 5835.96647 5835.96675 -0.28 R 8 5836.67094 5836.67105 -0.11 R 9 5837.36352 5837.36358 -0.06 R 10 5838.04413 5838.04433 -0.20 R 11 5838.71320 5838.71327 -0.07 R 12 5839.37017 5839.37039 -0.22 R 13 5840.01567 5840.01567 0.00 R 14 5840.64908 5840.64909 -0.01 R 15 5841.27038 5841.27063 -0.25 R 16 5841.87998 5841.88027 -0.29 R 17 5842.47796 5842.47798 -0.02 R 18 5843.06354 5843.06373 -0.19 R 19 5843.63749 5843.63751 -0.02 R 20 5844.19908 5844.19929 -0.21 R 21 5844.74888 5844.74904 -0.16 R 22 5845.28673 5845.28672 0.01 R 23 5845.81224 5845.81232 -0.08 R 24 5846.32574 5846.32580 -0.06 R 25 5846.82714 5846.82713 0.02 R 26 5847.31629 5847.31627 0.02 R 27 5847.79322 5847.79320 0.02 R 28 5848.25796 5848.25788 0.08 R 29 5848.71038 5848.71028 0.10 R 30 5849.15055 5849.15036 0.19 R 31 5849.57832 5849.57809 0.23 R 32 5849.99364 5849.99342 0.22 R 33 5850.39630 5850.39633 -0.03 R 34 5850.78678 5850.78677 0.01 R 35 5851.16461 5851.16470 -0.09 R 36 5851.53043 5851.53010 0.33 R 37 5851.88314 5851.88291 0.23 R 38 5852.22340 5852.22309 0.31 R 39 5852.55029 5852.55062 -0.33 R 40 5852.86537 5852.86544 -0.07 R 41 5853.16736 5853.16751 -0.15 R 42 5853.45689 5853.45680 0.09 R 43 5853.73299 5853.73326 -0.27 R 44 5853.99659 5853.99685 -0.26 R 45 5854.24743 5854.24752 -0.09 R 46 5854.48513 5854.48524 -0.11 R 47 5854.71131 5854.70997 1.34 R 48 5854.92174 5854.92165 0.09 R 49 5855.12031 5855.12025 0.06 R 50 5855.30565 5855.30573 -0.08 R 51 5855.47833 5855.47805 0.28 R 52 5855.63700 5855.63715 -0.15 R 53 5855.78239 5855.78300 -0.61 R 54 5855.91600 5855.91557 0.43 R 55 5856.03509 5856.03480 0.29 R 56 5856.14139 5856.14065 0.74 R 57 5856.23691 5856.23309 3.82 ? R 58 5856.31163 5856.31208 -0.45 R 59 5856.37721 5856.37758 -0.37 R 60 5856.43140 5856.42954 1.86 R 61 5856.46689 5856.46793 -1.04 R 62 5856.49578 5856.49272 3.06 ? R 63 5856.49578 5856.50386 -8.08 ? R 64 5856.49578 5856.50133 -5.55 ? 3400e<--- 0000e band centerd at 5852.99cm-1 line obs calc obs-calc P 25 5832.93677 5832.93442 2.35 P 24 5833.73625 5833.74200 -5.75 ? P 22 5835.35279 5835.35131 1.48 P 21 5836.15608 5836.15358 2.50 P 20 5836.95252 5836.95458 -2.06 P 19 5837.74940 5837.75457 -5.17 ? P 18 5838.55309 5838.55376 -0.67 P 16 5840.14783 5840.15060 -2.78 P 14 5841.74736 5841.74667 0.69 P 12 5843.34995 5843.34335 6.61 ? P 10 5844.94038 5844.94180 -1.42 R 9 5861.14746 5861.14479 2.67 R 10 5861.96660 5861.96480 1.80 R 11 5862.78543 5862.78518 0.26 R 14 5865.24647 5865.24689 -0.42 R 15 5866.06404 5866.06708 -3.04 R 16 5866.88308 5866.88676 -3.68 ? R 17 5867.70543 5867.70572 -0.29 R 18 5868.52323 5868.52374 -0.52 R 19 5869.34158 5869.34059 0.98 R 20 5870.15579 5870.15603 -0.24 R 21 5870.97117 5870.96978 1.39 R 22 5871.77535 5871.78159 -6.24 ? R 23 5872.59057 5872.59117 -0.59 R 24 5873.39651 5873.39822 -1.71 R 25 5874.20262 5874.20245 0.18 R 26 5874.99772 5875.00352 -5.80 ? R 28 5876.59433 5876.59490 -0.58 3201e<--- 1000e band centerd at 5872.24cm-1 line obs calc obs-calc P 35 5836.15607 5836.16056 -4.49 ? P 34 5837.40328 5837.40741 -4.13 ? P 32 5839.86319 5839.86496 -1.77 P 31 5841.07523 5841.07550 -0.27 P 30 5842.27457 5842.27379 0.78 P 29 5843.45654 5843.45973 -3.19 ? P 28 5844.63233 5844.63328 -0.95 P 25 5848.08068 5848.07880 1.88 P 24 5849.20112 5849.20206 -0.94 P 23 5850.31465 5850.31258 2.07 P 22 5851.40985 5851.41032 -0.48 P 21 5852.49893 5852.49522 3.71 ? P 20 5853.56593 5853.56723 -1.30 P 19 5854.62670 5854.62629 0.41 P 18 5855.67154 5855.67235 -0.81 P 17 5856.70646 5856.70538 1.08 P 15 5858.73324 5858.73213 1.11 P 14 5859.72515 5859.72578 -0.63 P 12 5861.67203 5861.67343 -1.40 P 11 5862.62749 5862.62737 0.12 P 10 5863.56706 5863.56801 -0.96 P 9 5864.49565 5864.49533 0.32 P 8 5865.40829 5865.40929 -1.00 P 7 5866.31245 5866.30988 2.57 ? P 6 5867.19293 5867.19707 -4.14 ? P 5 5868.06905 5868.07085 -1.80 ? P 4 5868.93053 5868.93120 -0.67 P 3 5869.77928 5869.77811 1.17 P 2 5870.60981 5870.61157 -1.76 ? R 2 5874.57759 5874.57683 0.76 R 3 5875.33088 5875.32948 1.40 R 4 5876.06385 5876.06865 -4.80 ? R 5 5876.78825 5876.79438 -6.13 ? R 6 5877.50560 5877.50665 -1.05 R 7 5878.20710 5878.20550 1.60 R 8 5878.89248 5878.89093 1.55 R 9 5879.56143 5879.56296 -1.53 R 10 5880.22256 5880.22161 0.95 R 11 5880.86545 5880.86690 -1.45 R 12 5881.49962 5881.49886 0.76 R 13 5882.11651 5882.11751 -1.00 R 14 5882.72356 5882.72289 0.67 R 15 5883.31414 5883.31502 -0.88 R 16 5883.89338 5883.89395 -0.57 R 17 5884.45796 5884.45969 -1.73 R 18 5885.01189 5885.01231 -0.42 R 19 5885.55188 5885.55182 0.06 R 20 5886.07940 5886.07829 1.11 R 21 5886.59173 5886.59175 -0.02 R 22 5887.09274 5887.09226 0.48 R 23 5887.57921 5887.57985 -0.64 R 24 5888.05441 5888.05459 -0.18 R 25 5888.51635 5888.51654 -0.19 R 26 5888.96723 5888.96573 1.50 R 27 5889.40211 5889.40225 -0.14 R 28 5889.82734 5889.82615 1.19 R 29 5890.23856 5890.23748 1.08 R 30 5890.63458 5890.63633 -1.75 R 31 5891.02345 5891.02276 0.69 R 32 5891.40120 5891.39683 4.37 ? R 33 5891.76169 5891.75863 3.06 ? R 34 5892.11091 5892.10822 2.69 ? 4001e<--- 0200e band centerd at 5905.56cm-1 line obs calc obs-calc R 6 5910.75402 5910.75497 -0.96 P 8 5898.58472 5898.58435 0.37 R 7 5911.42941 5911.42914 0.28 P 9 5897.63493 5897.63601 -1.08 P 10 5896.67150 5896.67058 0.92 P 11 5895.68702 5895.68809 -1.07 R 10 5913.35023 5913.34860 1.64 P 12 5894.68902 5894.68853 0.49 R 12 5914.53934 5914.54237 -3.03 ? P 14 5892.63604 5892.63827 -2.23 R 13 5915.11398 5915.11349 0.49 P 15 5891.58595 5891.58759 -1.64 R 14 5915.66148 5915.66744 -5.96 ? P 16 5890.52017 5890.51988 0.29 R 15 5916.20568 5916.20421 1.47 P 17 5889.43789 5889.43517 2.72 P 18 5888.33667 5888.33346 3.22 ? R 18 5917.71436 5917.71151 2.85 ? P 20 5886.07940 5886.07908 0.33 R 19 5918.18182 5918.17960 2.22 P 21 5884.92518 5884.92644 -1.26 R 20 5918.62886 5918.63052 -1.66 P 22 5883.75393 5883.75684 -2.91 ? R 21 5919.06219 5919.06428 -2.09 R 22 5919.47616 5919.48088 -4.72 ? P 24 5881.36822 5881.36685 1.37 P 25 5880.14557 5880.14647 -0.89 R 24 5920.26066 5920.26258 -1.92 R 25 5920.62966 5920.62770 1.96 P 27 5877.65451 5877.65500 -0.49 R 26 5920.97642 5920.97566 0.76 3001e<--- 0000e band centerd at 5911.95cm-1 line obs calc obs-calc P 61 5835.54988 5835.54985 0.03 P 60 5837.21874 5837.21754 1.20 P 59 5838.87269 5838.87292 -0.23 P 58 5840.51560 5840.51584 -0.24 P 57 5842.14607 5842.14621 -0.14 P 56 5843.76408 5843.76391 0.17 P 55 5845.36884 5845.36884 0.00 P 54 5846.96006 5846.96089 -0.83 P 53 5848.54003 5848.53996 0.07 P 52 5850.10578 5850.10596 -0.18 P 51 5851.65861 5851.65879 -0.18 P 50 5853.19852 5853.19836 0.16 P 49 5854.72404 5854.72458 -0.54 P 48 5856.23691 5856.23736 -0.46 P 47 5857.73655 5857.73664 -0.09 P 46 5859.22233 5859.22231 0.02 P 45 5860.69423 5860.69432 -0.09 P 44 5862.15280 5862.15258 0.22 P 43 5863.59734 5863.59702 0.32 P 42 5865.02783 5865.02758 0.25 P 41 5866.44450 5866.44418 0.32 P 40 5867.84718 5867.84676 0.42 P 39 5869.23526 5869.23527 -0.01 P 38 5870.60981 5870.60963 0.18 P 37 5871.96987 5871.96979 0.08 P 36 5873.31600 5873.31570 0.30 P 35 5874.64750 5874.64731 0.19 P 34 5875.96465 5875.96455 0.10 P 33 5877.26746 5877.26738 0.08 P 32 5878.55581 5878.55576 0.05 P 31 5879.82972 5879.82963 0.09 P 30 5881.08889 5881.08896 -0.07 P 29 5882.33363 5882.33370 -0.07 P 28 5883.56393 5883.56380 0.13 P 27 5884.77914 5884.77924 -0.10 P 26 5885.97978 5885.97996 -0.18 P 25 5887.16598 5887.16595 0.03 P 24 5888.33667 5888.33716 -0.49 P 23 5889.49367 5889.49355 0.12 P 22 5890.63458 5890.63511 -0.53 P 21 5891.76169 5891.76179 -0.10 P 20 5892.87353 5892.87357 -0.04 P 19 5893.96979 5893.97043 -0.64 P 18 5895.05254 5895.05233 0.21 P 17 5896.11864 5896.11925 -0.61 P 16 5897.17081 5897.17117 -0.36 P 15 5898.20848 5898.20807 0.41 P 14 5899.22922 5899.22992 -0.70 P 13 5900.23652 5900.23672 -0.20 P 12 5901.22867 5901.22843 0.25 P 11 5902.20448 5902.20504 -0.56 P 10 5903.16664 5903.16653 0.11 P 9 5904.11315 5904.11290 0.25 P 8 5905.04408 5905.04412 -0.04 P 7 5905.96081 5905.96019 0.62 P 6 5906.86120 5906.86109 0.11 P 5 5907.74714 5907.74681 0.33 P 4 5908.61769 5908.61735 0.35 P 3 5909.47322 5909.47268 0.54 P 2 5910.31316 5910.31282 0.34 P 1 5911.13721 5911.13775 -0.54 R 0 5912.74270 5912.74196 0.74 R 1 5913.52166 5913.52124 0.42 R 2 5914.28580 5914.28530 0.50 R 3 5915.03452 5915.03413 0.39 R 4 5915.76811 5915.76774 0.37 R 5 5916.48623 5916.48613 0.10 R 6 5917.18928 5917.18930 -0.02 R 7 5917.87767 5917.87725 0.42 R 8 5918.54982 5918.55000 -0.18 R 9 5919.20708 5919.20754 -0.46 R 10 5919.85004 5919.84988 0.16 R 11 5920.47723 5920.47704 0.20 R 12 5921.08853 5921.08901 -0.48 R 13 5921.68494 5921.68581 -0.87 R 14 5922.26722 5922.26746 -0.24 R 15 5922.83426 5922.83396 0.30 R 16 5923.38524 5923.38533 -0.09 R 17 5923.92097 5923.92158 -0.61 R 18 5924.44181 5924.44273 -0.92 R 19 5924.94829 5924.94881 -0.52 R 20 5925.43994 5925.43982 0.12 R 21 5925.91594 5925.91579 0.15 R 22 5926.37640 5926.37674 -0.34 R 23 5926.82203 5926.82270 -0.67 R 24 5927.25342 5927.25368 -0.26 R 25 5927.66991 5927.66972 0.19 R 26 5928.07099 5928.07085 0.14 R 27 5928.45706 5928.45709 -0.03 R 28 5928.82842 5928.82848 -0.06 R 29 5929.18524 5929.18504 0.20 R 30 5929.52676 5929.52682 -0.06 R 31 5929.85398 5929.85385 0.13 R 32 5930.16631 5930.16617 0.14 R 33 5930.46398 5930.46381 0.17 R 34 5930.74706 5930.74683 0.24 R 35 5931.01537 5931.01525 0.12 R 36 5931.26937 5931.26914 0.23 R 37 5931.50884 5931.50854 0.30 R 38 5931.73384 5931.73350 0.34 R 39 5931.94435 5931.94406 0.29 R 40 5932.14033 5932.14029 0.04 R 41 5932.32265 5932.32225 0.40 R 42 5932.49026 5932.48998 0.28 R 43 5932.64369 5932.64356 0.13 R 44 5932.78323 5932.78305 0.18 R 45 5932.90870 5932.90851 0.19 R 46 5933.01999 5933.02001 -0.02 R 47 5933.11704 5933.11763 -0.59 R 48 5933.20120 5933.20144 -0.24 R 49 5933.26535 5933.27151 -6.16 ? R 50 5933.32726 5933.32794 -0.68 R 51 5933.37075 5933.37079 -0.04 R 52 5933.40471 5933.40016 4.55 ? R 55 5933.40471 5933.40829 -3.58 ? R 53 5933.41395 5933.41614 -2.19 ? R 54 5933.41395 5933.41882 -4.87 ? 2311e<--- 0110e band centerd at 5921.80cm-1 line obs calc obs-calc P 55 5855.22681 5855.23469 -7.88 ? P 54 5856.83391 5856.83348 0.43 ? P 53 5858.42110 5858.41849 2.61 ? P 52 5859.98625 5859.98967 -3.42 ? P 51 5861.54970 5861.54698 2.72 ? P 50 5863.09456 5863.09037 4.19 ? P 49 5864.62524 5864.61981 5.43 ? P 48 5866.13597 5866.13525 0.72 P 47 5867.63578 5867.63665 -0.88 P 46 5869.12564 5869.12398 1.66 P 44 5872.05217 5872.05625 -4.08 ? P 43 5873.50145 5873.50111 0.34 P 42 5874.93059 5874.93175 -1.16 P 41 5876.34732 5876.34812 -0.80 P 40 5877.74956 5877.75019 -0.63 P 39 5879.13846 5879.13793 0.53 P 38 5880.51116 5880.51130 -0.14 P 37 5881.87012 5881.87028 -0.16 P 36 5883.21505 5883.21482 0.23 P 35 5884.54463 5884.54490 -0.27 P 34 5885.86049 5885.86048 0.01 P 33 5887.16598 5887.16155 4.43 ? P 32 5888.44763 5888.44806 -0.43 P 31 5889.71991 5889.71999 -0.08 ? P 30 5890.97753 5890.97731 0.22 ? P 29 5892.21965 5892.22000 -0.35 P 28 5893.44787 5893.44802 -0.15 P 27 5894.66140 5894.66137 0.03 P 26 5895.86018 5895.86000 0.18 P 25 5897.04417 5897.04390 0.28 P 24 5898.20848 5898.21304 -4.56 ? P 23 5899.36709 5899.36740 -0.31 P 22 5900.50691 5900.50696 -0.05 P 21 5901.63216 5901.63170 0.46 P 20 5902.74171 5902.74160 0.11 P 19 5903.83637 5903.83664 -0.27 P 18 5904.91705 5904.91680 0.25 P 16 5907.03252 5907.03242 0.10 P 15 5908.06754 5908.06785 -0.31 P 14 5909.08797 5909.08833 -0.36 P 13 5910.09364 5910.09385 -0.21 P 12 5911.08401 5911.08440 -0.39 P 11 5912.05989 5912.05996 -0.07 P 10 5913.02024 5913.02053 -0.29 ? P 9 5913.96665 5913.96608 0.57 P 8 5914.89769 5914.89662 1.07 P 7 5915.81413 5915.81212 2.01 ? P 6 5916.71552 5916.71259 2.94 ? P 5 5917.59877 5917.59800 0.77 P 4 5918.46819 5918.46836 -0.17 P 3 5919.32290 5919.32366 -0.76 P 2 5920.16261 5920.16389 -1.28 R 2 5924.14543 5924.13882 6.61 ? R 3 5924.89174 5924.88855 3.19 ? R 4 5925.62315 5925.62318 -0.03 R 5 5926.34291 5926.34272 0.19 R 6 5927.04708 5927.04717 -0.09 R 7 5927.73671 5927.73653 0.18 R 8 5928.41098 5928.41080 0.18 R 9 5929.06971 5929.06998 -0.27 R 10 5929.71409 5929.71409 0.01 R 11 5930.34304 5930.34311 -0.07 R 12 5930.95693 5930.95707 -0.14 R 13 5931.55604 5931.55595 0.09 R 14 5932.14033 5932.13978 0.55 R 15 5932.70819 5932.70856 -0.37 R 16 5933.26535 5933.26229 3.06 ? R 17 5933.80090 5933.80099 -0.09 R 18 5934.32486 5934.32466 0.20 R 19 5934.83341 5934.83332 0.09 R 20 5935.32741 5935.32697 0.44 R 21 5935.80529 5935.80563 -0.34 R 22 5936.26963 5936.26931 0.32 R 23 5936.71779 5936.71803 -0.24 R 24 5937.15201 5937.15180 0.22 R 25 5937.57086 5937.57062 0.24 R 26 5937.97829 5937.97453 3.76 ? R 27 5938.36413 5938.36353 0.60 R 28 5938.73766 5938.73765 0.01 R 29 5939.09695 5939.09690 0.05 R 30 5939.44136 5939.44129 0.07 R 31 5939.77087 5939.77086 0.01 R 32 5940.08538 5940.08561 -0.23 R 33 5940.38935 5940.38558 3.77 ? R 34 5940.67096 5940.67078 0.18 R 35 5940.94174 5940.94123 0.51 R 36 5941.19674 5941.19696 -0.22 R 37 5941.43798 5941.43799 -0.01 R 38 5941.66421 5941.66435 -0.14 R 39 5941.87631 5941.87607 0.24 R 40 5942.07382 5942.07316 0.66 R 41 5942.25579 5942.25565 0.14 R 42 5942.42375 5942.42359 0.16 R 43 5942.58418 5942.57698 7.20 ? R 44 5942.71472 5942.71587 -1.15 R 45 5942.84537 5942.84027 5.10 ? R 46 5942.95083 5942.95023 0.60 R 47 5943.04405 5943.04578 -1.73 R 48 5943.12798 5943.12694 1.04 R 49 5943.19166 5943.19376 -2.10 ? R 50 5943.25051 5943.24625 4.26 ? R 51 5943.28423 5943.28447 -0.24 ? 2311f<--- 0110f band centerd at 5921.80cm-1 line obs calc obs-calc P 54 5858.42110 5858.42637 -5.27 ? P 53 5859.94195 5859.94412 -2.17 ? P 52 5861.44167 5861.44985 -8.18 ? P 51 5862.94521 5862.94348 1.73 ? P 50 5864.42688 5864.42494 1.94 ? P 49 5865.89360 5865.89417 -0.57 P 48 5867.35045 5867.35109 -0.64 P 47 5868.79531 5868.79563 -0.32 P 46 5870.22822 5870.22774 0.48 P 45 5871.64786 5871.64735 0.52 P 44 5873.05584 5873.05438 1.46 P 43 5874.44927 5874.44879 0.48 P 42 5875.82836 5875.83051 -2.15 P 41 5877.19797 5877.19948 -1.51 P 40 5878.55581 5878.55565 0.16 P 39 5879.89827 5879.89895 -0.68 P 38 5881.22895 5881.22934 -0.39 P 37 5882.54649 5882.54675 -0.26 P 36 5883.85090 5883.85114 -0.24 P 35 5885.14256 5885.14246 0.10 P 34 5886.42060 5886.42065 -0.05 P 33 5887.68542 5887.68566 -0.24 P 32 5888.93782 5888.93746 0.36 P 31 5890.17601 5890.17598 0.03 P 30 5891.40120 5891.40120 0.00 P 29 5892.61304 5892.61305 -0.01 P 28 5893.81170 5893.81151 0.19 P 27 5894.99713 5894.99654 0.59 P 26 5896.16668 5896.16808 -1.40 P 25 5897.32616 5897.32611 0.05 P 24 5898.47087 5898.47058 0.29 P 23 5899.60182 5899.60147 0.35 P 22 5900.71902 5900.71873 0.29 P 21 5901.82248 5901.82234 0.14 P 20 5902.91269 5902.91226 0.43 P 19 5903.98874 5903.98846 0.28 P 18 5905.04408 5905.05091 -6.83 ? P 17 5906.10001 5906.09959 0.42 P 16 5907.13405 5907.13448 -0.43 ? P 15 5908.15593 5908.15553 0.40 P 14 5909.16219 5909.16274 -0.55 P 13 5910.15579 5910.15607 -0.28 P 12 5911.13721 5911.13551 1.70 P 11 5912.10027 5912.10104 -0.77 P 10 5913.05261 5913.05264 -0.03 P 9 5913.98889 5913.99029 -1.40 P 8 5914.91334 5914.91397 -0.63 P 7 5915.81413 5915.82368 -9.55 ? P 6 5916.71552 5916.71939 -3.88 ? P 5 5917.59877 5917.60111 -2.34 P 4 5918.46819 5918.46880 -0.61 P 3 5919.32290 5919.32248 0.42 P 2 5920.16261 5920.16212 0.49 R 1 5923.38524 5923.38027 4.97 ? R 2 5924.14543 5924.14968 -4.25 ? R 3 5924.90645 5924.90504 1.41 R 4 5925.64552 5925.64635 -0.83 R 5 5926.37640 5926.37362 2.79 ? R 6 5927.08686 5927.08684 0.03 R 7 5927.78591 5927.78602 -0.11 R 9 5929.14263 5929.14229 0.34 R 10 5929.79978 5929.79940 0.38 R 12 5931.07163 5931.07162 0.01 R 13 5931.68669 5931.68675 -0.06 R 14 5932.28822 5932.28792 0.30 ? R 15 5932.87516 5932.87514 0.02 R 16 5933.44855 5933.44842 0.13 R 17 5934.00800 5934.00780 0.20 R 18 5934.55386 5934.55327 0.59 R 19 5935.08541 5935.08487 0.54 R 20 5935.60266 5935.60263 0.03 R 21 5936.10661 5936.10655 0.06 R 22 5936.59662 5936.59667 -0.05 R 23 5937.07344 5937.07301 0.43 R 24 5937.53643 5937.53561 0.82 R 25 5937.97829 5937.98448 -6.19 ? R 26 5938.41945 5938.41967 -0.22 R 27 5938.84106 5938.84119 -0.13 R 28 5939.24915 5939.24909 0.06 R 29 5939.64387 5939.64340 0.47 R 30 5940.02358 5940.02415 -0.57 R 31 5940.38935 5940.39138 -2.03 ? R 32 5940.74558 5940.74513 0.45 R 33 5941.08510 5941.08544 -0.34 R 34 5941.41238 5941.41235 0.03 R 35 5941.72582 5941.72589 -0.07 R 36 5942.02644 5942.02612 0.32 R 37 5942.31287 5942.31308 -0.21 R 38 5942.58418 5942.58681 -2.64 ? R 39 5942.84537 5942.84737 -2.00 ? R 40 5943.09378 5943.09479 -1.01 R 41 5943.32849 5943.32914 -0.65 R 42 5943.55112 5943.55045 0.67 R 43 5943.76011 5943.75879 1.32 R 44 5943.94667 5943.95421 -7.54 ? R 45 5944.13812 5944.13675 1.37 R 46 5944.30638 5944.30649 -0.11 R 47 5944.45892 5944.46347 -4.56 ? R 48 5944.60793 5944.60776 0.17 R 49 5944.74235 5944.73942 2.93 ? R 50 5944.86338 5944.85850 4.88 ? R 51 5944.96912 5944.96508 4.04 ? 2421e<--- 0220e band centerd at 5926.64cm-1 line obs calc obs-calc P 26 5900.91540 5900.91625 -0.85 P 24 5903.22940 5903.23499 -5.59 ? P 23 5904.37000 5904.37309 -3.09 ? P 22 5905.49750 5905.49703 0.47 P 21 5906.60820 5906.60679 1.41 P 20 5907.70940 5907.70239 7.02 ? P 19 5908.78390 5908.78380 0.10 P 18 5909.85250 5909.85105 1.45 P 17 5910.90390 5910.90412 -0.22 P 16 5911.94350 5911.94302 0.48 P 15 5912.96580 5912.96774 -1.94 P 13 5914.97580 5914.97465 1.15 P 12 5915.95490 5915.95684 -1.94 P 11 5916.92450 5916.92485 -0.35 P 10 5917.87760 5917.87867 -1.07 ? P 9 5918.81880 5918.81832 0.48 P 8 5919.74620 5919.74378 2.42 ? P 7 5920.65540 5920.65505 0.35 P 6 5921.55430 5921.55213 2.17 ? P 5 5922.43090 5922.43503 -4.13 ? R 8 5933.30610 5933.30398 2.12 R 9 5933.97310 5933.97366 -0.56 R 10 5934.62970 5934.62910 0.60 R 11 5935.27000 5935.27030 -0.30 R 12 5935.89730 5935.89724 0.06 R 13 5936.50830 5936.50993 -1.63 R 14 5937.10740 5937.10835 -0.95 R 15 5937.69260 5937.69251 0.09 R 16 5938.26190 5938.26240 -0.50 R 18 5939.35980 5939.35934 0.46 R 19 5939.88580 5939.88638 -0.58 R 21 5940.89850 5940.89759 0.91 R 22 5941.38140 5941.38174 -0.34 R 24 5942.31280 5942.30710 5.70 ? 4310e<--- 0110e band centerd at 5988.33cm-1 line obs calc obs-calc P 21 5970.02810 5970.03074 -2.64 ? P 20 5970.96579 5970.96451 1.28 P 19 5971.89513 5971.89182 3.31 ? P 18 5972.81298 5972.81269 0.29 P 17 5973.72696 5973.72719 -0.23 P 16 5974.63417 5974.63534 -1.18 P 15 5975.54079 5975.53719 3.59 ? P 14 5976.43222 5976.43277 -0.55 P 13 5977.32171 5977.32212 -0.41 P 12 5978.20320 5978.20526 -2.06 P 11 5979.08504 5979.08222 2.82 P 9 5980.81789 5980.81771 0.18 R 8 5995.34844 5995.34330 5.14 ? R 9 5996.08851 5996.09224 -3.74 ? R 10 5996.84287 5996.83495 7.93 ? R 11 5997.57764 5997.57138 6.26 ? R 12 5998.30523 5998.30151 3.72 ? R 13 5999.02241 5999.02530 -2.89 R 14 5999.74341 5999.74270 0.70 R 15 6000.45210 6000.45368 -1.58 R 16 6001.15927 6001.15818 1.09 R 17 6001.85520 6001.85616 -0.97 R 18 6002.54765 6002.54757 0.08 R 19 6003.23240 6003.23235 0.05 R 20 6003.91238 6003.91045 1.93 R 21 6004.58465 6004.58181 2.84 ? R 22 6005.24491 6005.24636 -1.45 4310f<--- 0110f band centerd at 5988.32cm-1 line obs calc obs-calc P 20 5971.76930 5971.76751 1.79 P 19 5972.61424 5972.61406 0.18 P 18 5973.45495 5973.45825 -3.30 ? P 16 5975.14736 5975.13990 7.46 ? P 15 5975.97918 5975.97752 1.66 P 14 5976.81211 5976.81309 -0.98 P 13 5977.64887 5977.64669 2.19 P 12 5978.48075 5978.47836 2.39 P 11 5979.30903 5979.30817 0.86 P 10 5980.13803 5980.13617 1.85 P 8 5981.79395 5981.78692 7.04 ? P 7 5982.60823 5982.60973 -1.50 P 6 5983.42934 5983.43089 -1.55 R 11 5997.94076 5997.93312 7.64 ? R 12 5998.71873 5998.72198 -3.25 ? R 13 5999.50670 5999.50874 -2.04 R 14 6000.29197 6000.29335 -1.38 R 15 6001.07282 6001.07571 -2.90 R 16 6001.85520 6001.85576 -0.56 R 17 6002.62987 6002.63340 -3.53 ? R 19 6004.18910 6004.18106 8.04 ? R 20 6004.95294 6004.95089 2.06 ? 4200e<--- 0000e band centerd at 6005.86cm-1 line obs calc obs-calc P 42 5968.34975 5968.34828 1.47 P 41 5969.35447 5969.35547 -1.00 P 40 5970.35967 5970.35526 4.41 ? P 39 5971.34968 5971.34778 1.91 P 38 5972.33286 5972.33316 -0.30 P 37 5973.31399 5973.31155 2.44 ? P 36 5974.28228 5974.28310 -0.82 P 35 5975.24817 5975.24795 0.22 P 34 5976.20663 5976.20626 0.37 P 33 5977.15716 5977.15816 -1.00 P 32 5978.10268 5978.10381 -1.13 P 31 5979.04272 5979.04337 -0.65 P 30 5979.97594 5979.97698 -1.04 P 29 5980.90487 5980.90480 0.07 P 28 5981.82796 5981.82697 0.99 P 27 5982.74417 5982.74364 0.54 P 26 5983.65550 5983.65495 0.55 P 25 5984.56247 5984.56106 1.41 P 24 5985.46250 5985.46210 0.40 P 23 5986.35782 5986.35820 -0.38 P 22 5987.24925 5987.24951 -0.26 P 21 5988.13645 5988.13616 0.29 P 20 5989.01717 5989.01827 -1.10 P 19 5989.89537 5989.89596 -0.59 P 18 5990.77038 5990.76936 1.02 P 17 5991.63839 5991.63857 -0.18 P 16 5992.50287 5992.50371 -0.84 P 15 5993.36470 5993.36487 -0.17 P 14 5994.22147 5994.22216 -0.69 P 13 5995.07554 5995.07567 -0.13 P 12 5995.92507 5995.92547 -0.40 P 11 5996.77119 5996.77166 -0.47 P 10 5997.61436 5997.61431 0.06 P 9 5998.45418 5998.45347 0.71 P 8 5999.28771 5999.28921 -1.50 P 7 6000.12176 6000.12159 0.17 P 6 6000.95040 6000.95065 -0.25 P 5 6001.77633 6001.77643 -0.10 P 4 6002.60003 6002.59896 1.07 P 3 6003.41784 6003.41827 -0.43 P 2 6004.23029 6004.23437 -4.08 ? P 1 6005.04404 6005.04728 -3.24 ? R 0 6006.66766 6006.66351 4.15 ? R 1 6007.46975 6007.46682 2.93 ? R 2 6008.26873 6008.26691 1.82 R 3 6009.06436 6009.06375 0.61 R 4 6009.85862 6009.85730 1.32 R 5 6010.64607 6010.64753 -1.46 R 6 6011.43551 6011.43439 1.12 R 7 6012.21636 6012.21782 -1.47 R 8 6012.99745 6012.99777 -0.32 R 9 6013.77418 6013.77417 0.02 R 10 6014.54691 6014.54693 -0.02 R 11 6015.31640 6015.31599 0.41 R 12 6016.08119 6016.08124 -0.06 R 13 6016.84215 6016.84261 -0.46 R 14 6017.59952 6017.59999 -0.47 R 15 6018.35329 6018.35328 0.01 R 16 6019.10260 6019.10236 0.24 R 17 6019.84738 6019.84712 0.26 R 18 6020.58768 6020.58743 0.25 R 19 6021.32351 6021.32318 0.33 R 20 6022.05410 6022.05423 -0.13 R 21 6022.78016 6022.78044 -0.28 R 22 6023.50175 6023.50168 0.07 R 23 6024.21804 6024.21781 0.24 R 24 6024.92844 6024.92867 -0.23 R 25 6025.63414 6025.63412 0.02 R 26 6026.33430 6026.33402 0.28 R 27 6027.02882 6027.02819 0.63 R 28 6027.71692 6027.71650 0.42 R 29 6028.39949 6028.39878 0.71 R 30 6029.07523 6029.07487 0.36 R 31 6029.74326 6029.74462 -1.36 R 32 6030.40894 6030.40787 1.07 R 33 6031.06449 6031.06446 0.03 R 34 6031.71440 6031.71422 0.18 R 35 6032.35736 6032.35701 0.35 R 36 6032.99149 6032.99267 -1.18 R 37 6033.61974 6033.62105 -1.31 R 38 6034.24204 6034.24199 0.05 R 39 6034.85699 6034.85536 1.64 R 40 6035.46010 6035.46100 -0.90 R 41 6036.05822 6036.05878 -0.56 6000e<--- 1000e band centerd at 6124.38cm-1 line obs calc obs-calc P 27 6099.47237 6099.47778 -5.42 ? P 26 6100.52099 6100.51996 1.04 P 25 6101.55173 6101.55239 -0.66 P 24 6102.57282 6102.57516 -2.34 P 23 6103.58843 6103.58834 0.09 P 22 6104.58574 6104.59202 -6.28 ? P 21 6105.58676 6105.58626 0.50 P 19 6107.54095 6107.54671 -5.76 ? P 18 6108.51218 6108.51304 -0.85 P 17 6109.46147 6109.47018 -8.71 ? P 16 6110.42017 6110.41819 1.98 P 15 6111.35534 6111.35713 -1.79 P 14 6112.28773 6112.28703 0.70 R 12 6134.05852 6134.06011 -1.59 R 14 6135.41783 6135.41576 2.06 R 15 6136.07291 6136.07982 -6.91 ? R 16 6136.72929 6136.73463 -5.34 ? R 17 6137.37837 6137.38011 -1.74 R 19 6138.64517 6138.64286 2.30 R 21 6139.86812 6139.86751 0.60 R 22 6140.46429 6140.46536 -1.07 R 23 6141.04863 6141.05344 -4.81 ? R 24 6141.63245 6141.63167 0.77 R 26 6142.75587 6142.75823 -2.36 ? 5110e<--- 0110e band centerd at 6127.32cm-1 line obs calc obs-calc P 35 6093.12074 6093.12905 -8.31 ? P 34 6094.27506 6094.27545 -0.39 P 33 6095.41427 6095.41160 2.67 P 32 6096.53929 6096.53753 1.76 P 31 6097.65242 6097.65328 -0.86 P 30 6098.76178 6098.75887 2.91 ? P 29 6099.85249 6099.85434 -1.85 P 28 6100.93896 6100.93972 -0.76 P 27 6102.01289 6102.01503 -2.14 P 26 6103.08041 6103.08030 0.11 P 25 6104.13681 6104.13557 1.24 ? P 24 6105.18091 6105.18084 0.07 P 23 6106.21671 6106.21616 0.55 P 22 6107.24262 6107.24153 1.09 P 21 6108.25470 6108.25698 -2.29 ? P 20 6109.26255 6109.26254 0.01 P 19 6110.25815 6110.25822 -0.07 P 18 6111.24310 6111.24403 -0.93 P 17 6112.21928 6112.22001 -0.73 P 16 6113.18658 6113.18615 0.43 P 15 6114.14157 6114.14248 -0.91 P 14 6115.08862 6115.08901 -0.39 P 13 6116.02655 6116.02575 0.81 P 12 6116.95324 6116.95271 0.53 P 11 6117.86862 6117.86990 -1.28 P 10 6118.77777 6118.77734 0.43 P 9 6119.67650 6119.67502 1.48 P 8 6120.55764 6120.56296 -5.32 ? P 7 6121.44025 6121.44116 -0.91 P 5 6123.16550 6123.16836 -2.86 ? P 4 6124.02692 6124.01736 9.56 ? P 3 6124.86003 6124.85663 3.40 ? P 2 6125.68685 6125.68617 0.68 ? R 1 6128.90247 6128.90698 -4.51 ? R 2 6129.68838 6129.68782 0.56 R 3 6130.46070 6130.45890 1.80 R 5 6131.96726 6131.97176 -4.50 ? R 6 6132.71274 6132.71351 -0.77 R 7 6133.44480 6133.44547 -0.67 R 8 6134.16598 6134.16761 -1.63 R 9 6134.87956 6134.87992 -0.36 R 10 6135.58402 6135.58239 1.63 R 11 6136.27389 6136.27501 -1.12 R 12 6136.96028 6136.95774 2.54 ? R 13 6137.63126 6137.63058 0.68 R 14 6138.29287 6138.29351 -0.64 R 15 6138.94613 6138.94649 -0.37 R 16 6139.58997 6139.58952 0.45 R 17 6140.22293 6140.22257 0.37 R 19 6141.45947 6141.45860 0.87 R 20 6142.06112 6142.06154 -0.42 R 21 6142.65464 6142.65439 0.25 R 22 6143.23869 6143.23712 1.57 R 23 6143.80985 6143.80970 0.15 R 24 6144.37083 6144.37210 -1.27 R 25 6144.92558 6144.92429 1.29 R 26 6145.46807 6145.46622 1.85 R 27 6145.99763 6145.99788 -0.25 R 28 6146.51759 6146.51921 -1.62 R 29 6147.02807 6147.03019 -2.12 R 30 6147.53220 6147.53077 1.43 R 31 6148.02603 6148.02091 5.12 ? R 32 6148.50197 6148.50058 1.39 R 33 6148.96855 6148.96973 -1.18 R 34 6149.42477 6149.42831 -3.54 ? R 36 6150.31302 6150.31362 -0.60 R 37 6150.73594 6150.74024 -4.31 ? 5110f<--- 0110f band centerd at 6127.31cm-1 line obs calc obs-calc P 37 6092.98590 6092.98420 1.70 P 36 6094.03240 6094.03349 -1.09 P 35 6095.07620 6095.07559 0.61 P 34 6096.11130 6096.11054 0.76 P 33 6097.13780 6097.13841 -0.61 P 32 6098.16160 6098.15923 2.37 P 31 6099.17370 6099.17306 0.64 P 30 6100.17840 6100.17994 -1.54 P 29 6101.18440 6101.17991 4.49 ? P 28 6102.16860 6102.17302 -4.42 ? P 27 6103.15810 6103.15930 -1.20 P 26 6104.13680 6104.13880 -2.00 ? P 25 6105.11080 6105.11155 -0.76 P 24 6106.07770 6106.07760 0.10 P 23 6107.03710 6107.03696 0.14 P 22 6107.98980 6107.98968 0.12 P 21 6108.93570 6108.93579 -0.09 P 20 6109.87510 6109.87531 -0.21 P 19 6110.80760 6110.80828 -0.68 P 18 6111.73980 6111.73471 5.09 ? P 17 6112.65530 6112.65464 0.66 P 16 6113.56720 6113.56809 -0.89 P 15 6114.47570 6114.47508 0.62 P 14 6115.37510 6115.37562 -0.52 P 13 6116.27110 6116.26974 1.36 P 12 6117.15690 6117.15746 -0.56 P 11 6118.03870 6118.03878 -0.08 P 10 6118.91210 6118.91373 -1.63 P 9 6119.78320 6119.78231 0.89 P 8 6120.64290 6120.64454 -1.64 P 8 6120.64290 6120.64454 -1.64 P 6 6122.34770 6122.34995 -2.26 P 5 6123.19370 6123.19316 0.54 P 4 6124.02690 6124.03003 -3.13 ? P 3 6124.86000 6124.86058 -0.58 ? P 2 6125.68680 6125.68480 2.00 ? R 3 6130.49860 6130.49709 1.51 R 4 6131.27770 6131.27691 0.79 R 5 6132.04910 6132.05035 -1.25 R 6 6132.81900 6132.81740 1.60 R 7 6133.57800 6133.57804 -0.04 R 8 6134.33250 6134.33226 0.24 R 9 6135.08140 6135.08004 1.36 R 10 6135.82210 6135.82135 0.75 R 11 6136.55640 6136.55618 0.22 R 12 6137.28520 6137.28451 0.70 R 13 6138.00750 6138.00630 1.20 R 14 6138.72170 6138.72154 0.17 R 15 6139.43040 6139.43019 0.21 R 16 6140.13200 6140.13222 -0.22 R 18 6141.51650 6141.51633 0.17 R 19 6142.19890 6142.19833 0.57 R 20 6142.87320 6142.87358 -0.38 R 21 6143.54210 6143.54204 0.06 R 22 6144.20330 6144.20369 -0.39 R 23 6144.85810 6144.85846 -0.36 R 24 6145.50550 6145.50633 -0.83 R 25 6146.14540 6146.14725 -1.85 R 26 6146.77570 6146.78117 -5.47 ? R 27 6147.40950 6147.40805 1.45 R 28 6148.02600 6148.02783 -1.83 R 29 6148.64260 6148.64048 2.12 R 30 6149.24720 6149.24593 1.28 R 31 6149.84500 6149.84413 0.87 R 32 6150.43920 6150.43503 4.17 ? R 33 6151.01700 6151.01857 -1.57 R 34 6151.59370 6151.59470 -1.00 R 35 6152.15930 6152.16334 -4.04 ? R 36 6152.71560 6152.72446 -8.86 ? R 37 6153.27840 6153.27797 0.43 R 38 6153.82270 6153.82381 -1.11 5000e<--- 0000e band centerd at 6135.36cm-1 line obs calc obs-calc P 57 6075.75592 6075.75057 5.35 ? P 56 6077.06373 6077.06439 -0.66 P 55 6078.36596 6078.36728 -1.32 P 54 6079.65859 6079.65931 -0.72 P 53 6080.94463 6080.94056 4.07 ? P 52 6082.21007 6082.21108 -1.01 P 51 6083.47250 6083.47096 1.54 P 50 6084.72094 6084.72027 0.67 P 49 6085.95966 6085.95909 0.57 P 48 6087.18696 6087.18749 -0.53 P 47 6088.40603 6088.40555 0.48 P 46 6089.61356 6089.61336 0.20 P 45 6090.80890 6090.81099 -2.09 ? P 44 6091.99831 6091.99852 -0.21 P 43 6093.17476 6093.17604 -1.28 P 42 6094.34516 6094.34363 1.53 P 41 6095.50107 6095.50137 -0.30 P 40 6096.64928 6096.64934 -0.06 P 39 6097.78766 6097.78763 0.03 P 38 6098.91656 6098.91631 0.25 P 37 6100.03493 6100.03547 -0.54 P 36 6101.14500 6101.14518 -0.18 P 35 6102.24548 6102.24553 -0.05 P 34 6103.33630 6103.33660 -0.30 P 33 6104.41854 6104.41847 0.07 P 32 6105.49118 6105.49120 -0.02 P 31 6106.55476 6106.55488 -0.12 P 30 6107.60962 6107.60959 0.03 P 29 6108.65537 6108.65539 -0.02 P 28 6109.69223 6109.69235 -0.12 P 27 6110.72073 6110.72055 0.18 P 26 6111.73981 6111.74006 -0.25 P 25 6112.75101 6112.75093 0.08 P 24 6113.75338 6113.75324 0.14 P 23 6114.74716 6114.74705 0.11 P 22 6115.73264 6115.73242 0.22 P 21 6116.70941 6116.70940 0.02 P 20 6117.67812 6117.67805 0.07 P 19 6118.63853 6118.63842 0.11 P 18 6119.59070 6119.59057 0.13 P 17 6120.53475 6120.53454 0.21 P 16 6121.47050 6121.47039 0.11 P 15 6122.39807 6122.39814 -0.07 P 14 6123.31787 6123.31785 0.02 P 13 6124.22955 6124.22955 0.00 P 12 6125.13328 6125.13328 0.00 P 11 6126.02889 6126.02906 -0.17 P 10 6126.91686 6126.91693 -0.07 P 9 6127.79687 6127.79692 -0.05 P 8 6128.66900 6128.66905 -0.05 P 7 6129.53319 6129.53333 -0.14 P 6 6130.38978 6130.38979 -0.01 P 5 6131.23843 6131.23844 -0.01 P 4 6132.07931 6132.07929 0.02 P 3 6132.91201 6132.91236 -0.35 P 2 6133.73742 6133.73764 -0.22 P 1 6134.55534 6134.55513 0.21 R 0 6136.16731 6136.16678 0.53 R 1 6136.96028 6136.96091 -0.63 R 2 6137.74702 6137.74724 -0.23 R 3 6138.52575 6138.52576 -0.01 R 4 6139.29630 6139.29644 -0.14 R 5 6140.05909 6140.05927 -0.18 R 6 6140.81439 6140.81422 0.17 R 7 6141.56135 6141.56128 0.07 R 8 6142.30030 6142.30040 -0.10 R 9 6143.03165 6143.03156 0.09 R 10 6143.75471 6143.75473 -0.02 R 11 6144.46994 6144.46987 0.07 R 12 6145.17693 6145.17693 0.00 R 13 6145.87592 6145.87588 0.04 R 14 6146.56649 6146.56667 -0.18 R 15 6147.24930 6147.24925 0.05 R 16 6147.92357 6147.92357 0.00 R 17 6148.58977 6148.58957 0.20 R 18 6149.24727 6149.24721 0.06 R 19 6149.89659 6149.89641 0.18 R 20 6150.53725 6150.53713 0.12 R 21 6151.16944 6151.16929 0.15 R 22 6151.79298 6151.79283 0.15 R 23 6152.40799 6152.40768 0.31 R 24 6153.01393 6153.01378 0.15 R 25 6153.61122 6153.61104 0.18 R 26 6154.19951 6154.19940 0.11 R 27 6154.77891 6154.77878 0.13 R 28 6155.34913 6155.34911 0.02 R 29 6155.91040 6155.91029 0.11 R 30 6156.46232 6156.46226 0.06 R 31 6157.00499 6157.00493 0.06 R 32 6157.53808 6157.53822 -0.14 R 33 6158.06186 6158.06204 -0.18 R 34 6158.57611 6158.57630 -0.19 R 35 6159.08071 6159.08092 -0.22 R 36 6159.57560 6159.57582 -0.22 R 37 6160.06060 6160.06090 -0.30 R 38 6160.53630 6160.53607 0.23 R 39 6161.00141 6161.00125 0.16 R 40 6161.45781 6161.45635 1.46 R 41 6161.89985 6161.90127 -1.42 R 42 6162.33488 6162.33593 -1.05 R 43 6162.75997 6162.76023 -0.26 R 44 6163.17394 6163.17409 -0.15 R 45 6163.57672 6163.57742 -0.70 R 46 6163.96974 6163.97014 -0.40 R 47 6164.35169 6164.35214 -0.45 R 48 6164.72475 6164.72335 1.40 R 49 6165.08505 6165.08368 1.37 R 50 6165.43175 6165.43306 -1.31 R 51 6165.77250 6165.77138 1.12 R 52 6166.10013 6166.09858 1.55 R 53 6166.41428 6166.41458 -0.30 R 54 6166.71961 6166.71929 0.32 R 55 6167.01611 6167.01265 3.46 ? R 56 6167.29206 6167.29458 -2.52 ? R 57 6167.56131 6167.56501 -3.70 ? R 58 6167.81591 6167.82388 -7.97 ? 1112e<--- 0000e band centerd at 6152.40cm-1 line obs calc obs-calc P 34 6115.90491 6115.89874 6.16 ? P 33 6117.23797 6117.23612 1.84 P 32 6118.55526 6118.55753 -2.27 P 31 6119.85919 6119.86295 -3.77 ? P 30 6121.15223 6121.15241 -0.18 P 28 6123.67981 6123.68339 -3.58 ? P 27 6124.92430 6124.92492 -0.62 P 26 6126.15166 6126.15047 1.19 P 25 6127.35584 6127.36005 -4.21 ? P 24 6128.54936 6128.55366 -4.30 ? P 23 6129.72688 6129.73129 -4.41 ? P 22 6130.89039 6130.89294 -2.56 P 20 6133.17061 6133.16833 2.29 P 19 6134.28068 6134.28205 -1.36 P 18 6135.38428 6135.37979 4.49 ? P 17 6136.46210 6136.46155 0.55 P 16 6137.52744 6137.52733 0.11 P 15 6138.57784 6138.57712 0.71 P 14 6139.61217 6139.61093 1.23 P 13 6140.62731 6140.62875 -1.44 P 12 6141.63245 6141.63058 1.87 P 11 6142.61587 6142.61641 -0.55 P 10 6143.58669 6143.58625 0.44 P 9 6144.54334 6144.54009 3.24 ? P 7 6146.40089 6146.39977 1.12 P 6 6147.30433 6147.30559 -1.27 R 4 6156.20743 6156.21225 -4.81 ? R 5 6156.92402 6156.92571 -1.69 ? R 6 6157.62636 6157.62311 3.25 ? R 7 6158.30545 6158.30445 1.01 R 8 6158.96654 6158.96972 -3.18 ? R 9 6159.61668 6159.61892 -2.23 R 10 6160.24905 6160.25203 -2.99 ? R 11 6160.86823 6160.86907 -0.84 R 13 6162.05458 6162.05487 -0.29 R 14 6162.62650 6162.62362 2.88 ? R 15 6163.17394 6163.17626 -2.32 ? R 16 6163.70620 6163.71279 -6.59 ? R 17 6164.22693 6164.23320 -6.27 ? R 19 6165.22659 6165.22564 0.95 R 20 6165.69735 6165.69766 -0.31 R 22 6166.58849 6166.59324 -4.75 ? R 23 6167.01611 6167.01680 -0.69 R 24 6167.42496 6167.42419 0.77 R 25 6167.81591 6167.81540 0.51 1112f<--- 0000e band centerd at 6152.41cm-1 line obs calc obs-calc Q 3 6152.32171 6152.31979 1.92 ? Q 4 6152.25803 6152.26217 -4.14 ? Q 5 6152.19088 6152.19013 0.75 Q 6 6152.10337 6152.10370 -0.33 Q 7 6152.00232 6152.00286 -0.54 Q 8 6151.88573 6151.88762 -1.88 Q 9 6151.75926 6151.75797 1.29 Q 10 6151.61325 6151.61393 -0.68 Q 11 6151.45776 6151.45549 2.27 ? Q 12 6151.28479 6151.28265 2.15 Q 13 6151.09340 6151.09541 -2.01 Q 14 6150.89472 6150.89379 0.93 Q 15 6150.67844 6150.67777 0.67 Q 16 6150.43920 6150.44737 -8.17 ? Q 17 6150.20279 6150.20258 0.21 Q 18 6149.94096 6149.94341 -2.45 ? Q 19 6149.66965 6149.66986 -0.21 Q 20 6149.38304 6149.38193 1.11 Q 21 6149.07807 6149.07963 -1.56 Q 22 6148.76233 6148.76296 -0.63 Q 23 6148.43305 6148.43192 1.13 Q 24 6148.08594 6148.08652 -0.58 Q 25 6147.72882 6147.72676 2.06 Q 26 6147.35182 6147.35264 -0.83 Q 27 6146.96233 6146.96418 -1.85 Q 29 6146.14540 6146.14421 1.19 Q 30 6145.71219 6145.71272 -0.53 Q 31 6145.26427 6145.26690 -2.63 ? Q 33 6144.33176 6144.33227 -0.51 Q 34 6143.84417 6143.84348 0.69 Q 35 6143.34033 6143.34037 -0.04 6000e<--- 1000e band centerd at 6212.97cm-1 line obs calc obs-calc P 34 6179.12204 6179.12189 0.15 P 32 6181.46836 6181.46796 0.40 P 31 6182.62589 6182.62506 0.83 P 30 6183.76898 6183.77146 -2.48 P 29 6184.90433 6184.90710 -2.77 P 28 6186.03238 6186.03192 0.46 P 27 6187.14827 6187.14588 2.39 P 25 6189.34008 6189.34098 -0.90 P 24 6190.42737 6190.42203 5.34 ? P 23 6191.48515 6191.49200 -6.85 ? P 22 6192.55299 6192.55087 2.12 P 21 6193.59721 6193.59858 -1.37 P 20 6194.63283 6194.63509 -2.26 P 19 6195.66048 6195.66036 0.12 P 18 6196.67286 6196.67435 -1.49 P 17 6197.67832 6197.67703 1.29 P 16 6198.67483 6198.66837 6.46 ? P 15 6199.64486 6199.64832 -3.46 ? P 14 6200.61690 6200.61687 0.03 P 13 6201.57586 6201.57397 1.89 P 12 6202.51974 6202.51960 0.14 P 11 6203.45192 6203.45374 -1.82 P 10 6204.37832 6204.37636 1.96 P 9 6205.28679 6205.28744 -0.65 P 7 6207.07534 6207.07490 0.44 P 5 6208.81810 6208.81599 2.11 R 2 6215.31482 6215.31473 0.09 R 3 6216.07581 6216.07461 1.20 ? R 4 6216.82338 6216.82283 0.55 R 5 6217.55821 6217.55940 -1.19 R 6 6218.28857 6218.28432 4.25 ? R 7 6218.99600 6218.99761 -1.61 R 8 6219.69437 6219.69927 -4.90 ? R 9 6220.38777 6220.38932 -1.55 R 10 6221.06657 6221.06777 -1.20 R 11 6221.74131 6221.73464 6.67 ? R 12 6222.39074 6222.38994 0.80 R 13 6223.03350 6223.03370 -0.21 R 14 6223.67010 6223.66594 4.16 ? R 16 6224.89299 6224.89594 -2.96 ? R 17 6225.49941 6225.49376 5.65 ? R 19 6226.65621 6226.65518 1.03 R 20 6227.21936 6227.21883 0.53 R 21 6227.77210 6227.77117 0.93 R 22 6228.31363 6228.31223 1.40 R 23 6228.84783 6228.84203 5.80 ? R 24 6229.35890 6229.36063 -1.73 R 25 6229.86777 6229.86807 -0.30 R 26 6230.37116 6230.36438 6.78 ? R 27 6230.85040 6230.84961 0.79 R 28 6231.32489 6231.32382 1.07 R 29 6231.78382 6231.78704 -3.22 5000e<--- 0000e band centerd at 6232.92cm-1 line obs calc obs-calc P 59 6164.35169 6164.34988 1.81 ? P 57 6167.34615 6167.34977 -3.62 ? P 56 6168.83423 6168.83306 1.17 ? P 55 6170.30739 6170.30513 2.26 ? P 54 6171.76536 6171.76592 -0.56 P 53 6173.21654 6173.21535 1.19 ? P 52 6174.65253 6174.65336 -0.83 P 51 6176.08070 6176.07987 0.83 ? P 50 6177.49663 6177.49483 1.80 ? P 49 6178.89799 6178.89819 -0.20 P 48 6180.29061 6180.28988 0.73 P 47 6181.67007 6181.66987 0.20 P 46 6183.03803 6183.03811 -0.08 P 45 6184.39428 6184.39455 -0.27 P 44 6185.73909 6185.73915 -0.06 P 43 6187.07215 6187.07189 0.26 P 42 6188.39267 6188.39271 -0.04 P 41 6189.70161 6189.70160 0.01 P 40 6190.99874 6190.99853 0.21 P 39 6192.28345 6192.28346 -0.01 P 38 6193.55619 6193.55638 -0.19 P 37 6194.81722 6194.81725 -0.03 P 36 6196.06615 6196.06607 0.08 P 35 6197.30272 6197.30281 -0.09 P 34 6198.52741 6198.52746 -0.05 P 33 6199.73994 6199.73999 -0.05 P 32 6200.94032 6200.94040 -0.08 P 31 6202.12860 6202.12868 -0.08 P 30 6203.30476 6203.30480 -0.04 P 29 6204.46889 6204.46877 0.12 P 28 6205.62051 6205.62058 -0.07 P 27 6206.76018 6206.76021 -0.03 P 26 6207.88762 6207.88766 -0.04 P 25 6209.00287 6209.00292 -0.05 P 24 6210.10587 6210.10600 -0.13 P 23 6211.19685 6211.19687 -0.02 P 22 6212.27549 6212.27555 -0.06 P 21 6213.34195 6213.34202 -0.07 P 20 6214.39623 6214.39629 -0.06 P 19 6215.43830 6215.43834 -0.05 P 18 6216.46818 6216.46819 -0.01 P 17 6217.48579 6217.48582 -0.03 P 16 6218.49120 6218.49124 -0.04 P 15 6219.48439 6219.48443 -0.05 P 14 6220.46536 6220.46541 -0.06 P 13 6221.43407 6221.43417 -0.10 P 12 6222.39074 6222.39071 0.03 P 11 6223.33500 6223.33503 -0.03 P 10 6224.26713 6224.26711 0.02 P 9 6225.18693 6225.18698 -0.05 P 8 6226.09467 6226.09461 0.06 P 7 6226.99004 6226.99001 0.03 P 6 6227.87321 6227.87319 0.03 P 5 6228.74422 6228.74412 0.10 P 4 6229.60294 6229.60282 0.12 P 3 6230.44958 6230.44928 0.30 P 2 6231.28349 6231.28349 0.00 P 1 6232.10542 6232.10546 -0.04 R 0 6233.71279 6233.71263 0.16 R 1 6234.49791 6234.49783 0.08 R 2 6235.27073 6235.27077 -0.04 R 3 6236.03142 6236.03144 -0.02 R 4 6236.77990 6236.77984 0.06 R 5 6237.51597 6237.51595 0.02 R 6 6238.23979 6238.23979 0.00 R 7 6238.95123 6238.95133 -0.10 R 8 6239.65063 6239.65058 0.05 R 9 6240.33758 6240.33753 0.05 R 10 6241.01211 6241.01217 -0.06 R 11 6241.67441 6241.67449 -0.08 R 12 6242.32440 6242.32450 -0.10 R 13 6242.96212 6242.96218 -0.06 R 14 6243.58749 6243.58752 -0.03 R 15 6244.20049 6244.20053 -0.04 R 16 6244.80120 6244.80119 0.01 R 17 6245.38948 6245.38950 -0.02 R 18 6245.96538 6245.96545 -0.07 R 19 6246.52898 6246.52904 -0.06 R 20 6247.08025 6247.08026 -0.01 R 21 6247.61910 6247.61911 -0.01 R 22 6248.14562 6248.14558 0.04 R 23 6248.65967 6248.65967 0.00 R 24 6249.16135 6249.16138 -0.03 R 25 6249.65062 6249.65070 -0.08 R 26 6250.12762 6250.12763 -0.01 R 27 6250.59217 6250.59217 0.00 R 28 6251.04439 6251.04432 0.07 R 29 6251.48434 6251.48408 0.26 R 30 6251.91149 6251.91146 0.03 R 31 6252.32657 6252.32646 0.11 R 32 6252.72894 6252.72907 -0.13 R 33 6253.11934 6253.11931 0.03 R 34 6253.49729 6253.49719 0.10 R 35 6253.86279 6253.86271 0.08 R 36 6254.21608 6254.21589 0.19 R 37 6254.55683 6254.55673 0.10 R 38 6254.88555 6254.88526 0.29 R 39 6255.20147 6255.20149 -0.02 R 40 6255.50550 6255.50543 0.07 R 41 6255.79709 6255.79711 -0.02 R 42 6256.07669 6256.07656 0.13 R 43 6256.34385 6256.34379 0.06 R 44 6256.59877 6256.59884 -0.07 R 45 6256.84177 6256.84174 0.03 R 46 6257.07044 6257.07253 -2.09 ? R 47 6257.29102 6257.29124 -0.22 R 48 6257.49791 6257.49791 0.00 R 49 6257.69245 6257.69259 -0.14 R 50 6257.87504 6257.87533 -0.29 R 51 6258.04559 6258.04618 -0.59 R 52 6258.20026 6258.20519 -4.93 ? R 53 6258.35260 6258.35243 0.17 R 54 6258.48866 6258.48796 0.70 R 55 6258.61390 6258.61184 2.06 R 57 6258.82397 6258.82499 -1.02 R 58 6258.91281 6258.91441 -1.60 ? R 59 6258.99238 6258.99251 -0.13 ? R 60 6259.05870 6259.05939 -0.69 R 61 6259.11829 6259.11514 3.15 ? R 62 6259.16031 6259.15987 0.44 5110e<--- 0110e band centerd at 6244.63cm-1 line obs calc obs-calc P 44 6197.24569 6197.23965 6.04 ? P 42 6199.90731 6199.90824 -0.93 P 41 6201.22343 6201.22452 -1.09 P 40 6202.51974 6202.52876 -9.02 ? P 39 6203.82193 6203.82094 0.99 P 38 6205.09814 6205.10104 -2.90 ? P 37 6206.37099 6206.36904 1.95 P 36 6207.62366 6207.62492 -1.26 P 35 6208.86845 6208.86866 -0.21 P 34 6210.10587 6210.10024 5.63 ? P 33 6211.32085 6211.31965 1.20 P 32 6212.52770 6212.52686 0.84 P 31 6213.72211 6213.72186 0.25 P 30 6214.90489 6214.90463 0.26 P 29 6216.07581 6216.07516 0.65 P 28 6217.23335 6217.23342 -0.07 P 27 6218.38052 6218.37941 1.11 P 25 6220.63465 6220.63449 0.16 P 24 6221.74131 6221.74356 -2.25 ? P 23 6222.83999 6222.84028 -0.29 P 22 6223.92443 6223.92466 -0.23 P 21 6224.99660 6224.99668 -0.08 P 20 6226.05741 6226.05632 1.09 P 19 6227.10301 6227.10357 -0.56 P 18 6228.13813 6228.13842 -0.29 P 17 6229.16072 6229.16086 -0.14 P 16 6230.17048 6230.17087 -0.39 P 15 6231.16708 6231.16845 -1.37 P 14 6232.15227 6232.15359 -1.32 P 13 6233.12377 6233.12627 -2.50 ? P 12 6234.08577 6234.08649 -0.72 P 11 6235.03367 6235.03424 -0.57 P 10 6235.96983 6235.96950 0.33 P 9 6236.89205 6236.89228 -0.23 P 8 6237.80299 6237.80256 0.43 P 7 6238.70105 6238.70034 0.71 P 6 6239.58707 6239.58560 1.47 P 5 6240.46037 6240.45835 2.02 ? P 4 6241.32385 6241.31857 5.28 ? P 3 6242.16985 6242.16626 3.59 ? P 2 6243.00220 6243.00142 0.78 ? R 1 6246.22468 6246.21661 8.07 ? R 2 6246.99491 6246.98903 5.88 ? R 3 6247.75296 6247.74889 4.07 ? R 4 6248.49797 6248.49619 1.78 R 5 6249.23241 6249.23093 1.48 R 6 6249.95427 6249.95311 1.16 R 7 6250.66347 6250.66273 0.74 R 8 6251.35889 6251.35978 -0.89 R 9 6252.04399 6252.04426 -0.27 R 11 6253.37514 6253.37553 -0.39 R 12 6254.02160 6254.02233 -0.73 R 13 6254.65538 6254.65656 -1.18 R 14 6255.27757 6255.27823 -0.66 R 15 6255.88654 6255.88734 -0.80 R 16 6256.48263 6256.48390 -1.27 R 17 6257.07044 6257.06791 2.53 ? R 18 6257.63869 6257.63938 -0.69 R 19 6258.20026 6258.19829 1.97 ? R 20 6258.74588 6258.74467 1.21 R 21 6259.27869 6259.27852 0.17 R 22 6259.79971 6259.79983 -0.12 R 23 6260.30846 6260.30863 -0.17 R 25 6261.28779 6261.28867 -0.88 R 26 6261.75999 6261.75993 0.06 R 27 6262.22183 6262.21870 3.13 ? R 28 6262.66561 6262.66497 0.64 R 29 6263.09882 6263.09877 0.05 R 30 6263.52073 6263.52010 0.63 R 31 6263.92867 6263.92896 -0.29 R 32 6264.32971 6264.32537 4.34 ? R 33 6264.70905 6264.70934 -0.29 R 34 6265.08026 6265.08088 -0.62 R 35 6265.43931 6265.44000 -0.69 R 36 6265.78713 6265.78670 0.43 R 37 6266.11717 6266.12101 -3.84 ? R 38 6266.44678 6266.44292 3.86 ? R 39 6266.75145 6266.75247 -1.02 R 40 6267.04975 6267.04965 0.10 R 41 6267.33642 6267.33449 1.93 ? R 42 6267.60784 6267.60699 0.85 R 43 6267.86305 6267.86717 -4.12 ? R 45 6268.35315 6268.35063 2.52 ? R 46 6268.57599 6268.57394 2.05 ? R 47 6268.79174 6268.78499 6.75 ? R 49 6269.16996 6269.17038 -0.42 ? 5110f<--- 0110f band centerd at 6244.64cm-1 line obs calc obs-calc P 44 6199.60820 6199.60570 2.50 ? P 43 6200.83780 6200.83751 0.30 P 42 6202.06250 6202.05958 2.92 ? P 40 6204.46880 6204.47468 -5.88 ? P 39 6205.66020 6205.66775 -7.55 ? P 38 6206.85140 6206.85120 0.20 P 37 6208.02330 6208.02504 -1.74 P 36 6209.18970 6209.18927 0.43 P 35 6210.34440 6210.34392 0.48 P 34 6211.48890 6211.48897 -0.07 P 33 6212.62470 6212.62444 0.26 P 32 6213.74770 6213.75032 -2.62 P 31 6214.86920 6214.86660 2.60 ? P 30 6215.97230 6215.97329 -0.99 P 29 6217.07140 6217.07036 1.04 P 28 6218.16070 6218.15782 2.88 ? P 27 6219.23590 6219.23565 0.25 P 26 6220.30500 6220.30383 1.17 P 25 6221.36330 6221.36235 0.95 P 23 6223.45110 6223.45035 0.75 P 22 6224.47850 6224.47980 -1.30 P 21 6225.49940 6225.49951 -0.11 P 20 6226.50940 6226.50948 -0.08 P 19 6227.50900 6227.50969 -0.69 P 18 6228.50050 6228.50010 0.40 P 17 6229.48120 6229.48072 0.48 P 16 6230.44950 6230.45151 -2.01 ? P 15 6231.41260 6231.41247 0.13 P 14 6232.36300 6232.36356 -0.56 P 13 6233.30460 6233.30478 -0.18 P 12 6234.23640 6234.23610 0.30 P 11 6235.15730 6235.15751 -0.21 P 10 6236.06980 6236.06899 0.81 P 9 6236.97070 6236.97054 0.16 P 8 6237.86220 6237.86213 0.08 P 7 6238.74400 6238.74374 0.26 P 6 6239.61590 6239.61538 0.52 P 5 6240.47570 6240.47703 -1.33 P 4 6241.32380 6241.32867 -4.87 ? P 3 6242.16980 6242.17031 -0.51 ? P 2 6243.00220 6243.00192 0.28 ? R 1 6246.22460 6246.22810 -3.50 ? R 2 6247.01130 6247.00955 1.75 ? R 3 6247.78160 6247.78096 0.64 R 4 6248.54170 6248.54234 -0.64 R 5 6249.29460 6249.29368 0.92 R 6 6250.03590 6250.03499 0.91 R 7 6250.76630 6250.76627 0.03 R 8 6251.48430 6251.48752 -3.22 ? R 9 6252.19860 6252.19876 -0.16 R 11 6253.59050 6253.59121 -0.71 R 12 6254.27120 6254.27244 -1.24 R 13 6254.94350 6254.94369 -0.19 R 14 6255.60520 6255.60496 0.24 R 15 6256.25540 6256.25627 -0.87 R 16 6256.89810 6256.89762 0.48 R 17 6257.52880 6257.52902 -0.22 R 18 6258.15030 6258.15050 -0.20 R 19 6258.76070 6258.76205 -1.35 R 20 6259.36460 6259.36369 0.91 R 21 6259.95540 6259.95543 -0.03 R 23 6261.10970 6261.10926 0.44 R 24 6261.67110 6261.67136 -0.26 R 25 6262.22180 6262.22359 -1.79 ? R 26 6262.76680 6262.76597 0.83 R 27 6263.29870 6263.29850 0.20 R 28 6263.82130 6263.82118 0.12 R 29 6264.32970 6264.33402 -4.32 ? R 30 6264.83720 6264.83701 0.19 R 31 6265.32990 6265.33016 -0.26 R 32 6265.81310 6265.81346 -0.36 R 33 6266.28820 6266.28690 1.30 R 34 6266.75140 6266.75048 0.93 R 35 6267.20350 6267.20418 -0.68 R 36 6267.64720 6267.64798 -0.78 R 37 6268.08210 6268.08188 0.22 R 38 6268.50760 6268.50585 1.75 R 39 6268.91860 6268.91985 -1.25 R 40 6269.32980 6269.32386 5.94 ? R 42 6270.10750 6270.10177 5.73 ? 3400e<--- 0000e band centerd at 6315.01cm-1 line obs calc obs-calc P 55 6255.71425 6255.72117 -6.92 ? P 54 6257.01068 6257.01617 -5.49 ? P 51 6260.86497 6260.87074 -5.77 ? P 50 6262.14818 6262.14459 3.59 ? P 49 6263.41291 6263.41252 0.39 P 48 6264.67512 6264.67432 0.80 P 47 6265.92682 6265.92974 -2.92 ? P 46 6267.17907 6267.17857 0.50 P 45 6268.41988 6268.42061 -0.73 P 44 6269.65537 6269.65564 -0.27 P 43 6270.88314 6270.88348 -0.34 P 42 6272.10430 6272.10393 0.37 P 41 6273.31545 6273.31681 -1.36 P 40 6274.52180 6274.52195 -0.15 P 39 6275.71968 6275.71917 0.51 P 38 6276.90838 6276.90832 0.06 P 37 6278.08957 6278.08923 0.34 P 36 6279.26196 6279.26176 0.20 P 35 6280.42550 6280.42575 -0.25 P 34 6281.58118 6281.58108 0.10 P 33 6282.72724 6282.72760 -0.36 P 32 6283.86527 6283.86518 0.09 P 31 6284.99367 6284.99371 -0.04 P 30 6286.11304 6286.11306 -0.02 P 29 6287.22320 6287.22312 0.08 P 28 6288.32362 6288.32377 -0.15 P 27 6289.41494 6289.41493 0.01 P 26 6290.49635 6290.49648 -0.13 P 25 6291.56826 6291.56832 -0.06 P 24 6292.63045 6292.63038 0.07 P 23 6293.68264 6293.68256 0.08 P 22 6294.72497 6294.72478 0.19 P 21 6295.75691 6295.75696 -0.06 P 20 6296.77912 6296.77903 0.09 P 19 6297.79091 6297.79092 -0.01 P 18 6298.79254 6298.79255 -0.02 P 17 6299.78379 6299.78388 -0.09 P 16 6300.76489 6300.76483 0.06 P 15 6301.73524 6301.73535 -0.11 P 14 6302.69538 6302.69539 -0.01 P 13 6303.64473 6303.64491 -0.18 P 12 6304.58383 6304.58385 -0.02 P 11 6305.51196 6305.51217 -0.21 P 10 6306.42979 6306.42984 -0.05 P 9 6307.33671 6307.33682 -0.11 P 8 6308.23282 6308.23308 -0.26 P 7 6309.11852 6309.11859 -0.07 P 6 6309.99297 6309.99332 -0.35 P 5 6310.85739 6310.85725 0.14 P 4 6311.71054 6311.71037 0.17 P 3 6312.55269 6312.55265 0.04 P 2 6313.38448 6313.38409 0.39 P 1 6314.20532 6314.20467 0.65 R 0 6315.81425 6315.81323 1.02 R 1 6316.60122 6316.60121 0.01 R 2 6317.37816 6317.37832 -0.16 R 3 6318.14436 6318.14457 -0.21 R 4 6318.89975 6318.89997 -0.22 R 5 6319.64444 6319.64453 -0.09 R 6 6320.37815 6320.37825 -0.11 R 7 6321.10100 6321.10117 -0.17 R 8 6321.81317 6321.81331 -0.14 R 9 6322.51463 6322.51467 -0.04 R 10 6323.20515 6323.20530 -0.15 R 11 6323.88512 6323.88522 -0.11 R 12 6324.55439 6324.55448 -0.09 R 13 6325.21307 6325.21309 -0.02 R 14 6325.86100 6325.86111 -0.11 R 15 6326.49852 6326.49859 -0.07 R 16 6327.12559 6327.12555 0.04 R 17 6327.74198 6327.74207 -0.09 R 18 6328.34812 6328.34820 -0.08 R 19 6328.94403 6328.94398 0.05 R 20 6329.52949 6329.52949 0.00 R 21 6330.10477 6330.10480 -0.03 R 22 6330.67014 6330.66997 0.17 R 23 6331.22526 6331.22507 0.19 R 24 6331.77014 6331.77019 -0.05 R 25 6332.30529 6332.30542 -0.13 R 26 6332.83098 6332.83082 0.16 R 27 6333.34674 6333.34651 0.23 R 28 6333.85263 6333.85258 0.05 R 29 6334.34922 6334.34912 0.10 R 30 6334.83643 6334.83624 0.19 R 31 6335.31446 6335.31406 0.40 R 32 6335.78281 6335.78269 0.12 R 33 6336.24206 6336.24226 -0.20 R 34 6336.69310 6336.69288 0.22 R 35 6337.13452 6337.13469 -0.17 R 36 6337.56794 6337.56783 0.11 R 37 6337.99218 6337.99245 -0.27 R 38 6338.40882 6338.40868 0.14 R 39 6338.81699 6338.81669 0.30 R 40 6339.21704 6339.21665 0.40 R 41 6339.60829 6339.60870 -0.42 R 42 6339.99342 6339.99305 0.37 R 43 6340.36869 6340.36985 -1.16 R 44 6340.73875 6340.73931 -0.56 R 45 6341.10240 6341.10161 0.79 R 46 6341.45707 6341.45696 0.11 R 47 6341.80857 6341.80558 2.99 ? R 48 6342.14741 6342.14767 -0.26 R 49 6342.48410 6342.48346 0.64 R 50 6342.80850 6342.81319 -4.69 ? R 51 6343.13648 6343.13710 -0.62 R 52 6343.45534 6343.45544 -0.10 ? R 53 6343.76355 6343.76847 -4.92 ? 3510e<--- 0110e band centerd at 6351.56cm-1 line obs calc obs-calc P 36 6314.58659 6314.58850 -1.91 ? P 34 6317.05212 6317.05189 0.23 P 33 6318.26700 6318.26629 0.71 P 32 6319.47003 6319.46908 0.95 P 31 6320.65941 6320.66022 -0.81 P 29 6323.00564 6323.00727 -1.63 P 28 6324.16308 6324.16308 0.00 P 27 6325.30467 6325.30702 -2.35 P 26 6326.43961 6326.43902 0.59 P 25 6327.55783 6327.55905 -1.22 P 24 6328.66707 6328.66706 0.01 P 23 6329.76066 6329.76301 -2.35 P 22 6330.85034 6330.84685 3.49 ? P 21 6331.91463 6331.91853 -3.90 ? P 20 6332.97873 6332.97803 0.70 P 19 6334.02557 6334.02531 0.26 P 18 6335.06134 6335.06032 1.02 P 17 6336.08278 6336.08304 -0.26 P 16 6337.09592 6337.09342 2.50 P 15 6338.08987 6338.09145 -1.58 P 14 6339.07779 6339.07709 0.70 P 13 6340.05021 6340.05031 -0.10 P 12 6341.01030 6341.01109 -0.79 P 11 6341.96038 6341.95941 0.97 P 10 6342.89301 6342.89524 -2.23 P 9 6343.81387 6343.81855 -4.68 ? P 8 6344.73017 6344.72934 0.83 P 7 6345.62740 6345.62758 -0.18 P 6 6346.51239 6346.51326 -0.87 P 5 6347.38658 6347.38637 0.21 P 3 6349.09718 6349.09480 2.38 ? P 2 6349.92897 6349.93011 -1.14 R 1 6353.14439 6353.14515 -0.76 R 2 6353.91826 6353.91735 0.91 R 3 6354.67678 6354.67691 -0.13 R 4 6355.42473 6355.42386 0.87 R 5 6356.15791 6356.15818 -0.27 R 6 6356.88009 6356.87989 0.20 R 7 6357.58805 6357.58900 -0.95 R 8 6358.28754 6358.28551 2.03 R 9 6358.96911 6358.96943 -0.32 R 10 6359.64008 6359.64078 -0.70 R 11 6360.29867 6360.29958 -0.91 R 12 6360.94634 6360.94583 0.51 R 13 6361.57900 6361.57956 -0.56 R 14 6362.20092 6362.20078 0.14 R 15 6362.81051 6362.80952 0.99 R 16 6363.40462 6363.40581 -1.19 R 17 6363.99208 6363.98965 2.43 R 18 6364.56510 6364.56109 4.01 ? R 19 6365.12011 6365.12015 -0.04 R 20 6365.66799 6365.66686 1.13 R 21 6366.20178 6366.20124 0.54 R 22 6366.72562 6366.72334 2.28 R 23 6367.23322 6367.23319 0.03 R 24 6367.73185 6367.73082 1.03 R 25 6368.21553 6368.21627 -0.74 R 26 6368.68534 6368.68959 -4.25 ? R 27 6369.15092 6369.15081 0.11 R 28 6369.59805 6369.59997 -1.92 R 29 6370.03268 6370.03713 -4.45 ? R 30 6370.46230 6370.46232 -0.02 R 31 6370.88256 6370.87560 6.96 ? R 32 6371.27817 6371.27702 1.15 R 33 6371.66356 6371.66662 -3.06 ? R 34 6372.03695 6372.04446 -7.51 ? R 35 6372.40162 6372.41060 -8.98 ? 3510f<--- 0110f band centerd at 6351.56cm-1 line obs calc obs-calc P 37 6315.20142 6315.19948 1.94 P 36 6316.34251 6316.34264 -0.14 P 35 6317.47653 6317.47777 -1.24 P 34 6318.60976 6318.60474 5.02 ? P 33 6319.72366 6319.72348 0.18 P 32 6320.83108 6320.83389 -2.81 ? P 31 6321.93370 6321.93589 -2.19 P 30 6323.03215 6323.02938 2.77 P 29 6324.11000 6324.11428 -4.28 ? P 27 6326.25690 6326.25801 -1.11 P 26 6327.31703 6327.31669 0.34 P 24 6329.40994 6329.40728 2.66 P 23 6330.43882 6330.43907 -0.25 P 22 6331.45967 6331.46176 -2.09 P 21 6332.47590 6332.47530 0.60 P 20 6333.48004 6333.47961 0.43 P 19 6334.47520 6334.47466 0.54 P 18 6335.45947 6335.46037 -0.90 P 17 6336.43774 6336.43671 1.03 P 16 6337.40071 6337.40362 -2.91 ? P 15 6338.36109 6338.36106 0.04 P 14 6339.30938 6339.30897 0.41 P 13 6340.24766 6340.24733 0.33 P 12 6341.17549 6341.17609 -0.60 P 11 6342.09677 6342.09522 1.55 P 10 6343.00377 6343.00468 -0.91 P 9 6343.90165 6343.90444 -2.79 P 8 6344.79732 6344.79448 2.84 ? P 7 6345.67433 6345.67477 -0.44 P 6 6346.54796 6346.54529 2.67 P 5 6347.40441 6347.40602 -1.61 P 4 6348.25753 6348.25693 0.60 P 3 6349.09718 6349.09803 -0.85 ? P 2 6349.92897 6349.92928 -0.31 R 2 6353.93810 6353.93781 0.29 R 3 6354.71115 6354.70995 1.20 R 4 6355.46875 6355.47225 -3.50 ? R 5 6356.22536 6356.22471 0.65 R 6 6356.96734 6356.96734 0.00 R 7 6357.69875 6357.70017 -1.42 R 8 6358.42314 6358.42321 -0.07 R 9 6359.13725 6359.13647 0.78 R 10 6359.83921 6359.83998 -0.77 R 11 6360.53384 6360.53377 0.07 R 12 6361.21900 6361.21786 1.14 R 13 6361.89168 6361.89228 -0.60 R 14 6362.55659 6362.55707 -0.48 R 15 6363.21132 6363.21226 -0.94 R 16 6363.85908 6363.85789 1.20 R 17 6364.49324 6364.49400 -0.76 R 18 6365.12011 6365.12063 -0.52 R 19 6365.73714 6365.73783 -0.69 R 20 6366.34629 6366.34566 0.63 R 21 6366.94426 6366.94415 0.11 R 22 6367.53116 6367.53337 -2.21 R 23 6368.11359 6368.11337 0.22 R 24 6368.68534 6368.68421 1.13 R 25 6369.24779 6369.24596 1.83 R 26 6369.79686 6369.79867 -1.81 R 27 6370.34403 6370.34242 1.61 R 28 6370.88256 6370.87727 5.29 ? R 29 6371.39755 6371.40330 -5.75 ? R 30 6371.91530 6371.92059 -5.29 ? R 31 6372.42843 6372.42920 -0.77 R 32 6372.92900 6372.92923 -0.23 R 33 6373.41959 6373.42075 -1.16 R 34 6373.90389 6373.90385 0.04 0223e<--- 0220e band centerd at 6431.20cm-1 line obs calc obs-calc P 45 6375.17110 6375.17409 -2.99 ? P 44 6376.84450 6376.85013 -5.63 ? P 43 6378.50180 6378.50671 -4.91 ? P 42 6380.14350 6380.14381 -0.31 P 41 6381.76040 6381.76142 -1.02 * P 40 6383.35510 6383.35952 -4.42 ? P 39 6384.93860 6384.93812 0.48 P 38 6386.49780 6386.49720 0.60 P 36 6389.55420 6389.55675 -2.55 P 35 6391.05720 6391.05721 -0.01 P 34 6392.53820 6392.53812 0.08 P 33 6394.00030 6393.99946 0.84 P 32 6395.44280 6395.44122 1.58 P 31 6396.86430 6396.86340 0.90 P 30 6398.26750 6398.26600 1.50 P 29 6399.65100 6399.64899 2.01 P 28 6401.01400 6401.01238 1.62 ? P 27 6402.35600 6402.35615 -0.15 P 26 6403.68420 6403.68030 3.90 ? P 25 6404.98470 6404.98483 -0.13 P 24 6406.27040 6406.26971 0.69 P 23 6407.53620 6407.53496 1.25 P 22 6408.78230 6408.78055 1.75 P 21 6410.00800 6410.00648 1.52 P 20 6411.21390 6411.21276 1.14 P 19 6412.39970 6412.39936 0.34 P 18 6413.56690 6413.56629 0.61 P 17 6414.71340 6414.71353 -0.13 P 16 6415.84120 6415.84109 0.11 P 15 6416.94920 6416.94896 0.24 P 14 6418.03750 6418.03712 0.38 P 13 6419.10530 6419.10558 -0.28 P 12 6420.15520 6420.15434 0.86 P 11 6421.18320 6421.18337 -0.17 P 10 6422.19270 6422.19269 0.01 P 9 6423.18290 6423.18229 0.61 P 8 6424.15240 6424.15216 0.25 P 7 6425.10210 6425.10229 -0.19 P 6 6426.03190 6426.03269 -0.79 P 5 6426.94270 6426.94335 -0.65 P 4 6427.83550 6427.83426 1.24 P 3 6428.70730 6428.70543 1.88 R 2 6433.51630 6433.51753 -1.23 R 3 6434.25110 6434.25038 0.72 R 4 6434.96250 6434.96345 -0.95 R 5 6435.65610 6435.65675 -0.65 R 6 6436.33110 6436.33027 0.83 R 7 6436.98330 6436.98402 -0.72 R 8 6437.61840 6437.61800 0.40 R 9 6438.23180 6438.23219 -0.39 R 10 6438.82540 6438.82660 -1.20 R 11 6439.40080 6439.40123 -0.43 R 12 6439.95630 6439.95608 0.22 R 14 6441.00640 6441.00643 -0.03 R 15 6441.50200 6441.50192 0.08 R 16 6441.97760 6441.97764 -0.04 R 17 6442.43300 6442.43357 -0.57 R 18 6442.86940 6442.86971 -0.31 R 19 6443.28430 6443.28607 -1.77 R 20 6443.68090 6443.68265 -1.75 R 21 6444.05890 6444.05945 -0.55 R 22 6444.41580 6444.41646 -0.66 R 23 6444.75220 6444.75370 -1.50 R 24 6445.06920 6445.07115 -1.95 R 26 6445.64460 6445.64673 -2.13 R 27 6445.90430 6445.90485 -0.55 R 28 6446.13980 6446.14320 -3.40 ? R 29 6446.36140 6446.36178 -0.38 R 30 6446.55460 6446.56059 -5.99 ? R 31 6446.73240 6446.73964 -7.24 ? R 32 6446.89150 6446.89892 -7.42 ? R 33 6447.03060 6447.03844 -7.84 ? R 34 6447.15180 6447.15820 -6.40 ? R 36 6447.32950 6447.33846 -8.97 ? R 38 6447.43490 6447.43973 -4.83 ? 0223f<--- 0220e band centerd at 6431.20cm-1 line obs calc obs-calc Q 2 6431.13987 6431.13990 0.03 Q 3 6431.08084 6431.08071 -0.14 Q 4 6430.99880 6431.00179 2.99 ? Q 5 6430.90202 6430.90315 1.13 Q 6 6430.78680 6430.78478 -2.02 Q 7 6430.65063 6430.64669 -3.94 * Q 8 6430.48769 6430.48889 1.20 Q 9 6430.30789 6430.31137 3.48 ? Q 11 6429.89694 6429.89722 0.28 Q 12 6429.66087 6429.66060 -0.27 ? Q 13 6429.40492 6429.40429 -0.64 Q 15 6428.83266 6428.83262 -0.04 Q 16 6428.51708 6428.51728 0.20 Q 17 6428.18770 6428.18228 -5.42 ? Q 19 6427.45549 6427.45333 -2.16 ? 0203e<--- 0200e band centerd at 6432.51cm-1 line obs calc obs-calc P 41 6383.11794 6383.11773 0.21 P 40 6384.71413 6384.71432 -0.19 P 39 6386.29072 6386.29144 -0.72 P 38 6387.84768 6387.84906 -1.38 P 37 6389.38996 6389.38718 2.78 ? P 36 6390.90782 6390.90578 2.04 P 35 6392.40529 6392.40486 0.43 P 34 6393.88521 6393.88440 0.81 P 33 6395.34428 6395.34438 -0.10 P 32 6396.78660 6396.78481 1.79 P 31 6398.20467 6398.20568 -1.01 P 30 6399.60538 6399.60696 -1.59 P 29 6400.99283 6400.98867 4.16 ? P 28 6402.35605 6402.35078 5.27 ? P 27 6403.68420 6403.69330 -9.10 ? P 26 6405.01596 6405.01621 -0.25 P 25 6406.32101 6406.31951 1.50 P 24 6407.60419 6407.60320 1.00 P 23 6408.86684 6408.86726 -0.42 P 22 6410.11148 6410.11169 -0.21 P 21 6411.33696 6411.33649 0.47 P 20 6412.54225 6412.54166 0.60 P 19 6413.72806 6413.72718 0.89 P 18 6414.89387 6414.89305 0.82 P 17 6416.03889 6416.03927 -0.38 P 16 6417.16480 6417.16583 -1.03 P 15 6418.27309 6418.27273 0.36 P 14 6419.36028 6419.35996 0.32 P 13 6420.42762 6420.42753 0.09 P 12 6421.47540 6421.47542 -0.02 P 11 6422.50421 6422.50363 0.58 P 10 6423.51208 6423.51215 -0.07 P 9 6424.50064 6424.50099 -0.35 P 8 6425.47165 6425.47013 1.52 P 7 6426.41966 6426.41958 0.08 P 6 6427.34957 6427.34932 0.25 P 5 6428.25932 6428.25936 -0.04 P 4 6429.14953 6429.14968 -0.15 P 3 6430.01885 6430.02029 -1.44 P 2 6430.87179 6430.87117 0.62 R 1 6434.07046 6434.07738 -6.92 ? R 2 6434.82754 6434.82958 -2.04 R 3 6435.56078 6435.56202 -1.24 R 4 6436.27501 6436.27470 0.31 R 6 6437.64534 6437.64075 4.59 ? R 7 6438.29537 6438.29412 1.25 R 8 6438.92811 6438.92770 0.41 R 9 6439.54219 6439.54149 0.70 R 10 6440.13654 6440.13548 1.06 R 11 6440.70852 6440.70968 -1.16 R 12 6441.26319 6441.26406 -0.87 R 13 6441.79083 6441.79863 -7.80 ? R 14 6442.31411 6442.31339 0.72 R 15 6442.80794 6442.80831 -0.37 R 16 6443.28432 6443.28341 0.91 R 17 6443.73872 6443.73867 0.05 R 18 6444.17448 6444.17409 0.40 R 20 6444.98353 6444.98537 -1.84 R 21 6445.35664 6445.36123 -4.59 ? R 22 6445.71671 6445.71723 -0.52 R 23 6446.05120 6446.05336 -2.16 R 24 6446.36144 6446.36961 -8.18 ? R 25 6446.66565 6446.66600 -0.35 R 26 6446.94287 6446.94251 0.36 R 28 6447.43490 6447.43587 -0.97 R 29 6447.65196 6447.65273 -0.77 R 30 6447.85063 6447.84970 0.93 R 31 6448.02648 6448.02679 -0.31 R 32 6448.18146 6448.18398 -2.52 ? R 33 6448.32106 6448.32129 -0.23 R 34 6448.44247 6448.43872 3.75 ? R 35 6448.53706 6448.53626 0.80 R 36 6448.61755 6448.61392 3.63 ? R 37 6448.67159 6448.67170 -0.11 R 40 6448.72313 6448.72583 -2.70 ? R 39 6448.72313 6448.72765 -4.52 ? 1003e<--- 1000e band centerd at 6432.61cm-1 line obs calc obs-calc P 31 6398.17913 6398.18047 -1.34 P 30 6399.60538 6399.59481 10.57 ? P 29 6400.99283 6400.98890 3.93 ? P 26 6405.04686 6405.04972 -2.86 ? P 25 6406.35770 6406.36284 -5.14 ? P 24 6407.65857 6407.65571 2.86 ? P 23 6408.92808 6408.92834 -0.26 P 22 6410.18101 6410.18073 0.28 P 21 6411.41134 6411.41287 -1.53 P 20 6412.62291 6412.62477 -1.86 P 19 6413.81493 6413.81642 -1.49 P 18 6414.98553 6414.98782 -2.29 P 17 6416.13700 6416.13897 -1.97 P 16 6417.26823 6417.26986 -1.63 P 15 6418.38329 6418.38051 2.78 P 14 6419.46946 6419.47089 -1.43 P 13 6420.54218 6420.54102 1.16 P 12 6421.59028 6421.59089 -0.61 P 11 6422.62020 6422.62050 -0.30 P 9 6424.61753 6424.61892 -1.39 P 8 6425.58355 6425.58772 -4.17 ? R 4 6436.33117 6436.33609 -4.92 ? R 5 6437.02331 6437.02075 2.56 R 7 6438.32974 6438.32909 0.65 R 8 6438.95375 6438.95275 1.00 R 10 6440.13654 6440.13906 -2.53 ? R 11 6440.70852 6440.70170 6.82 ? R 14 6442.26824 6442.26744 0.81 R 15 6442.74485 6442.74861 -3.76 ? R 17 6443.64681 6443.64982 -3.01 ? R 19 6444.47549 6444.46947 6.02 ? R 20 6444.85028 6444.84870 1.58 R 21 6445.20554 6445.20751 -1.97 ? R 22 6445.54632 6445.54591 0.41 R 25 6446.44198 6446.43854 3.44 R 26 6446.69853 6446.69521 3.32 R 27 6446.94287 6446.93142 11.45 ? R 28 6447.15187 6447.14717 4.70 ? R 30 6447.51544 6447.51726 -1.82 R 32 6447.80535 6447.80541 -0.06 R 33 6447.92330 6447.91873 4.57 ? 0113e<--- 0110e band centerd at 6473.43cm-1 line obs calc obs-calc P 57 6395.57604 6395.57572 0.32 P 56 6397.50039 6397.49502 5.38 ? P 55 6399.39543 6399.39465 0.79 P 54 6401.27591 6401.27460 1.31 P 53 6403.13196 6403.13488 -2.92 P 52 6404.98475 6404.97548 9.27 ? P 51 6406.79686 6406.79639 0.48 P 50 6408.59851 6408.59760 0.91 P 49 6410.37855 6410.37911 -0.56 P 48 6412.14065 6412.14092 -0.28 P 47 6413.88302 6413.88302 0.01 P 46 6415.60522 6415.60540 -0.18 P 45 6417.30737 6417.30806 -0.69 P 44 6418.99078 6418.99099 -0.21 P 43 6420.65366 6420.65419 -0.52 P 42 6422.29779 6422.29765 0.14 P 41 6423.92124 6423.92136 -0.12 P 40 6425.52567 6425.52533 0.34 P 39 6427.10991 6427.10955 0.37 P 38 6428.67403 6428.67400 0.03 P 37 6430.21868 6430.21869 -0.02 P 36 6431.74366 6431.74362 0.04 P 35 6433.24911 6433.24876 0.35 P 34 6434.73426 6434.73413 0.13 P 33 6436.19987 6436.19972 0.16 P 32 6437.64534 6437.64551 -0.17 P 31 6439.07161 6439.07151 0.10 P 30 6440.47856 6440.47771 0.85 P 29 6441.86434 6441.86411 0.23 P 28 6443.23077 6443.23070 0.07 P 27 6444.57793 6444.57747 0.46 P 26 6445.90432 6445.90442 -0.10 P 25 6447.21009 6447.21155 -1.46 P 24 6448.49900 6448.49886 0.14 ? P 23 6449.76659 6449.76633 0.26 P 22 6451.01412 6451.01396 0.17 P 21 6452.24181 6452.24175 0.06 P 20 6453.44972 6453.44969 0.03 P 19 6454.63796 6454.63778 0.19 P 18 6455.80633 6455.80601 0.32 P 17 6456.95467 6456.95438 0.28 P 16 6458.08301 6458.08289 0.12 ? P 15 6459.19149 6459.19153 -0.04 P 14 6460.28021 6460.28029 -0.08 P 13 6461.34916 6461.34918 -0.02 P 12 6462.39816 6462.39818 -0.02 P 11 6463.42722 6463.42729 -0.08 P 10 6464.43562 6464.43651 -0.89 P 9 6465.41389 6465.42584 -11.95 ? P 8 6466.38650 6466.39526 -8.77 ? P 7 6467.33834 6467.34479 -6.44 ? P 6 6468.26916 6468.27440 -5.23 ? P 5 6469.18021 6469.18410 -3.89 ? P 4 6470.07094 6470.07388 -2.94 ? P 3 6470.94147 6470.94374 -2.28 ? P 2 6471.79235 6471.79368 -1.33 ? R 1 6474.99587 6474.99409 1.78 ? R 2 6475.74657 6475.74434 2.23 ? R 3 6476.47758 6476.47464 2.93 ? R 4 6477.18760 6477.18499 2.61 ? R 5 6477.87908 6477.87538 3.70 ? R 6 6478.55000 6478.54582 4.18 ? R 7 6479.20086 6479.19628 4.58 ? R 8 6479.83164 6479.82678 4.86 ? R 9 6480.44253 6480.43731 5.21 ? R 10 6481.03315 6481.02786 5.29 ? R 11 6481.60366 6481.59844 5.23 ? R 12 6482.15443 6482.14903 5.40 ? R 13 6482.68527 6482.67963 5.63 ? R 14 6483.19579 6483.19025 5.54 ? R 15 6483.68640 6483.68087 5.53 ? R 16 6484.15701 6484.15150 5.51 ? R 17 6484.60725 6484.60212 5.12 ? R 18 6485.03829 6485.03275 5.55 ? R 19 6485.44883 6485.44336 5.47 ? R 20 6485.83943 6485.83397 5.47 ? R 21 6486.20995 6486.20456 5.39 ? R 22 6486.56061 6486.55513 5.48 ? R 23 6486.89095 6486.88569 5.26 ? R 24 6487.20130 6487.19622 5.08 ? R 25 6487.49190 6487.48673 5.18 ? R 26 6487.76220 6487.75720 4.99 ? R 27 6488.01235 6488.00765 4.70 ? R 28 6488.24243 6488.23805 4.38 ? R 29 6488.45219 6488.44842 3.77 ? R 30 6488.64245 6488.63875 3.70 ? R 31 6488.81227 6488.80903 3.24 ? R 32 6488.96178 6488.95926 2.52 ? R 33 6489.09145 6489.08944 2.00 ? R 34 6489.20078 6489.19957 1.21 ? R 35 6489.28990 6489.28965 0.25 ? R 36 6489.35894 6489.35966 -0.71 ? R 37 6489.40819 6489.40961 -1.42 ? R 38 6489.43940 6489.43949 -0.10 ? R 39 6489.43940 6489.44931 -9.92 ? R 40 6489.43940 6489.43906 0.34 ? R 41 6489.40819 6489.40873 -0.54 ? R 42 6489.35894 6489.35833 0.62 ? R 43 6489.28990 6489.28785 2.05 ? R 44 6489.20078 6489.19728 3.50 ? R 45 6489.09145 6489.08664 4.81 ? R 46 6488.96178 6488.95591 5.87 ? R 47 6488.81227 6488.80508 7.18 ? R 48 6488.64245 6488.63417 8.28 ? R 49 6488.45219 6488.44317 9.03 ? R 50 6488.24243 6488.23206 10.37 ? 0113e<--- 0110f band centerd at 6473.43cm-1 line obs calc obs-calc Q 1 6473.41405 6473.41289 1.16 ? Q 2 6473.37331 6473.37010 3.21 ? Q 3 6473.30660 6473.30590 0.70 Q 4 6473.21931 6473.22026 -0.96 Q 5 6473.11334 6473.11317 0.18 Q 6 6472.98578 6472.98457 1.21 Q 7 6472.83238 6472.83444 -2.05 Q 9 6472.47047 6472.46933 1.14 Q 10 6472.25441 6472.25424 0.18 Q 11 6472.01696 6472.01736 -0.40 0113f<--- 0110e band centerd at 6473.43cm-1 line obs calc obs-calc Q 1 6473.41405 6473.41152 2.53 ? Q 2 6473.37331 6473.37513 -1.82 ? Q 3 6473.31962 6473.32047 -0.85 Q 4 6473.24900 6473.24745 1.55 Q 5 6473.15545 6473.15595 -0.50 Q 6 6473.04553 6473.04581 -0.28 Q 7 6472.92027 6472.91685 3.41 ? Q 8 6472.76894 6472.76887 0.07 Q 10 6472.41480 6472.41479 0.01 Q 11 6472.21970 6472.20813 11.57 ? 0113f<--- 0110f band centerd at 6473.43cm-1 line obs calc obs-calc P 57 6395.36650 6395.36466 1.84 P 56 6397.29330 6397.29001 3.29 ? P 55 6399.19240 6399.19560 -3.20 ? P 54 6401.08020 6401.08143 -1.23 P 53 6402.94420 6402.94750 -3.30 ? P 52 6404.79470 6404.79380 0.91 P 51 6406.62020 6406.62032 -0.12 P 50 6408.42520 6408.42706 -1.86 P 49 6410.21300 6410.21401 -1.01 P 48 6411.97980 6411.98117 -1.37 P 47 6413.72800 6413.72854 -0.54 P 46 6415.45630 6415.45610 0.20 P 45 6417.16480 6417.16386 0.94 P 44 6418.85150 6418.85180 -0.31 P 43 6420.52060 6420.51993 0.67 P 42 6422.16880 6422.16824 0.56 P 41 6423.79710 6423.79672 0.38 P 40 6425.40550 6425.40537 0.13 P 39 6426.99440 6426.99418 0.22 P 38 6428.56360 6428.56315 0.45 P 37 6430.11270 6430.11227 0.43 P 36 6431.64170 6431.64154 0.16 P 35 6433.15110 6433.15096 0.14 P 34 6434.64090 6434.64051 0.39 P 33 6436.11040 6436.11020 0.20 P 32 6437.56010 6437.56001 0.09 P 31 6438.99000 6438.98996 0.05 P 30 6440.40010 6440.40002 0.08 P 29 6441.79080 6441.79019 0.61 P 28 6443.16030 6443.16048 -0.18 P 27 6444.51090 6444.51087 0.03 P 26 6445.84120 6445.84136 -0.16 P 25 6447.15180 6447.15195 -0.15 P 24 6448.44240 6448.44263 -0.23 P 23 6449.71330 6449.71339 -0.09 P 22 6450.96390 6450.96424 -0.34 P 21 6452.19490 6452.19517 -0.27 ? P 20 6453.40590 6453.40617 -0.27 P 19 6454.59680 6454.59724 -0.44 P 18 6455.76800 6455.76838 -0.38 P 17 6456.91910 6456.91957 -0.47 P 16 6458.05030 6458.05082 -0.52 P 15 6459.16150 6459.16212 -0.62 P 14 6460.25300 6460.25347 -0.47 ? P 13 6461.31910 6461.32486 -5.76 ? P 12 6462.37630 6462.37629 0.01 P 11 6463.40830 6463.40775 0.55 P 10 6464.42050 6464.41925 1.25 P 9 6465.41380 6465.41077 3.03 ? P 8 6466.38640 6466.38231 4.09 ? P 7 6467.33830 6467.33386 4.44 ? P 6 6468.26910 6468.26543 3.67 ? P 5 6469.18020 6469.17701 3.19 ? P 4 6470.07090 6470.06860 2.30 ? P 3 6470.94140 6470.94018 1.22 ? P 2 6471.79230 6471.79176 0.54 ? R 1 6474.99580 6474.99797 -2.17 ? R 2 6475.74650 6475.74947 -2.97 ? R 3 6476.47750 6476.48095 -3.45 ? R 4 6477.18760 6477.19239 -4.79 ? R 5 6477.87900 6477.88380 -4.80 ? R 6 6478.54990 6478.55517 -5.27 ? R 7 6479.20080 6479.20650 -5.70 ? R 8 6479.83160 6479.83778 -6.18 ? R 9 6480.44250 6480.44901 -6.51 ? R 10 6481.03310 6481.04018 -7.08 ? R 11 6481.60360 6481.61130 -7.70 ? R 12 6482.15440 6482.16235 -7.96 ? R 13 6482.68520 6482.69335 -8.15 ? R 14 6483.19570 6483.20427 -8.57 ? R 15 6483.68640 6483.69511 -8.72 ? R 16 6484.15700 6484.16589 -8.89 ? R 17 6484.60720 6484.61658 -9.38 ? R 18 6485.03820 6485.04719 -8.99 ? R 19 6485.44880 6485.45771 -8.91 ? R 20 6485.83940 6485.84814 -8.74 ? R 21 6486.20990 6486.21848 -8.58 ? R 22 6486.56060 6486.56872 -8.12 ? R 23 6486.89090 6486.89885 -7.96 ? R 24 6487.20130 6487.20889 -7.59 ? R 25 6487.49190 6487.49881 -6.92 ? R 26 6487.76210 6487.76863 -6.53 ? R 27 6488.01230 6488.01833 -6.03 ? R 28 6488.24240 6488.24791 -5.51 ? R 29 6488.45210 6488.45737 -5.27 ? R 30 6488.64240 6488.64671 -4.31 ? R 31 6488.81220 6488.81592 -3.72 ? R 32 6488.96170 6488.96500 -3.30 ? R 33 6489.09140 6489.09394 -2.54 ? R 34 6489.20070 6489.20275 -2.05 ? R 35 6489.28980 6489.29141 -1.61 ? R 36 6489.35890 6489.35993 -1.03 ? R 37 6489.40810 6489.40831 -0.21 ? R 38 6489.43930 6489.43653 2.77 ? R 39 6489.43930 6489.44461 -5.31 ? R 40 6489.43930 6489.43252 6.78 ? R 41 6489.40810 6489.40028 7.82 ? R 50 6488.20580 6488.20245 3.35 ? R 51 6487.97240 6487.96845 3.95 ? R 52 6487.71770 6487.71427 3.43 ? R 53 6487.43750 6487.43989 -2.39 ? R 54 6487.20130 6487.14532 -3.42 ? R 55 6486.83240 6486.83054 1.86 ? 0003e<--- 0000e band centerd at 6515.99cm-1 line obs calc obs-calc P 69 6412.98429 6413.03018 -45.89 # P 68 6415.15084 6415.19743 -46.59 # P 67 6417.30737 6417.34524 -37.87 # P 66 6419.43764 6419.47357 -35.93 # P 65 6421.54957 6421.58239 -32.82 # P 64 6423.63983 6423.67167 -31.84 # P 63 6425.71461 6425.74137 -26.76 # P 62 6427.76777 6427.79148 -23.71 # P 61 6429.79991 6429.82197 -22.06 # P 60 6431.81214 6431.83280 -20.66 # P 59 6433.80327 6433.82396 -20.69 # P 58 6435.77253 6435.79542 -22.89 # P 57 6437.70791 6437.74716 -39.25 # P 56 6439.69482 6439.67916 15.66 # P 55 6441.59294 6441.59139 1.55 # P 54 6443.48314 6443.48383 -0.69 P 53 6445.35664 6445.35648 0.16 P 52 6447.21009 6447.20930 0.79 P 51 6449.04080 6449.04229 -1.49 P 50 6450.85447 6450.85542 -0.95 P 49 6452.64787 6452.64868 -0.82 P 48 6454.42154 6454.42206 -0.52 P 47 6456.17534 6456.17554 -0.20 P 46 6457.90915 6457.90911 0.04 P 45 6459.62298 6459.62276 0.23 P 44 6461.31910 6461.31646 2.64 ? P 43 6462.99071 6462.99022 0.49 P 42 6464.64458 6464.64402 0.56 P 41 6466.27850 6466.27785 0.66 P 40 6467.89236 6467.89169 0.67 P 39 6469.48627 6469.48555 0.72 P 38 6471.06015 6471.05941 0.74 P 37 6472.61394 6472.61326 0.68 P 36 6474.14775 6474.14710 0.65 P 35 6475.66151 6475.66091 0.60 P 34 6477.15530 6477.15469 0.61 P 33 6478.62896 6478.62844 0.52 P 32 6480.08261 6480.08213 0.48 P 31 6481.51619 6481.51578 0.41 P 30 6482.92973 6482.92937 0.36 P 29 6484.32318 6484.32290 0.28 P 28 6485.69657 6485.69635 0.22 P 27 6487.04989 6487.04973 0.16 P 26 6488.38313 6488.38303 0.10 P 25 6489.69630 6489.69625 0.05 P 24 6490.98934 6490.98938 -0.04 P 23 6492.26234 6492.26241 -0.07 P 22 6493.51524 6493.51534 -0.10 P 21 6494.74802 6494.74816 -0.14 P 20 6495.96075 6495.96088 -0.13 P 19 6497.15328 6497.15349 -0.21 P 18 6498.32578 6498.32597 -0.20 P 17 6499.47817 6499.47834 -0.17 P 16 6500.61036 6500.61058 -0.22 P 15 6501.72249 6501.72270 -0.21 P 14 6502.81445 6502.81468 -0.23 P 13 6503.88634 6503.88652 -0.18 P 12 6504.93806 6504.93822 -0.16 P 11 6505.96961 6505.96978 -0.17 P 10 6506.98112 6506.98119 -0.07 P 9 6507.97241 6507.97245 -0.04 P 8 6508.94357 6508.94355 0.02 P 7 6509.89457 6509.89449 0.08 P 6 6510.82540 6510.82527 0.13 P 5 6511.73605 6511.73588 0.17 P 4 6512.62659 6512.62632 0.28 P 3 6513.49690 6513.49658 0.32 P 2 6514.34700 6514.34666 0.34 P 1 6515.17701 6515.17657 0.44 R 0 6516.77621 6516.77581 0.40 R 1 6517.54549 6517.54514 0.35 R 2 6518.29460 6518.29427 0.33 R 3 6519.02343 6519.02320 0.24 R 4 6519.73211 6519.73192 0.19 R 5 6520.42055 6520.42043 0.12 R 6 6521.08877 6521.08872 0.05 R 7 6521.73678 6521.73680 -0.02 R 8 6522.36459 6522.36466 -0.07 R 9 6522.97215 6522.97228 -0.13 R 10 6523.55954 6523.55968 -0.14 R 11 6524.12662 6524.12684 -0.22 R 12 6524.67353 6524.67376 -0.23 R 13 6525.20014 6525.20044 -0.30 R 14 6525.70655 6525.70687 -0.32 R 15 6526.19276 6526.19305 -0.29 R 16 6526.65866 6526.65897 -0.31 R 17 6527.10438 6527.10464 -0.26 R 18 6527.52978 6527.53004 -0.26 R 19 6527.93493 6527.93518 -0.25 R 20 6528.31983 6528.32005 -0.22 R 21 6528.68445 6528.68464 -0.19 R 22 6529.02889 6529.02896 -0.07 R 23 6529.35280 6529.35300 -0.20 R 24 6529.65671 6529.65675 -0.04 R 25 6529.94025 6529.94022 0.03 R 26 6530.20351 6530.20340 0.11 R 27 6530.44641 6530.44629 0.12 R 28 6530.66899 6530.66889 0.10 R 29 6530.87116 6530.87119 -0.03 R 30 6531.05297 6531.05320 -0.23 R 31 6531.21444 6531.21490 -0.46 R 32 6531.35557 6531.35631 -0.74 R 33 6531.47648 6531.47741 -0.93 R 34 6531.57716 6531.57822 -1.06 R 35 6531.65773 6531.65872 -0.99 R 36 6531.71835 6531.71892 -0.57 R 37 6531.76022 6531.75882 1.40 ? R 38 6531.77732 6531.77843 -1.11 ? R 39 6531.77732 6531.77773 -0.41 ? R 40 6531.76022 6531.75673 3.49 ? R 41 6531.71835 6531.71545 2.90 ? R 42 6531.65773 6531.65387 3.86 ? R 43 6531.57716 6531.57200 5.16 ? R 44 6531.47648 6531.46985 6.63 ? R 45 6531.35557 6531.34742 8.15 ? R 46 6531.21444 6531.20471 9.73 ? R 55 6528.97007 6529.00924 -39.17 # R 56 6528.64309 6528.66424 -21.15 # R 57 6528.27995 6528.29907 -19.12 # R 58 6527.89432 6527.91375 -19.43 # R 59 6527.48885 6527.50830 -19.45 # R 60 6527.06276 6527.08273 -19.97 # 0402e<--- 0000e band centerd at 6569.55cm-1 line obs calc obs-calc P 37 6532.76657 6532.76656 0.01 P 35 6535.13372 6535.13527 -1.55 P 34 6536.30242 6536.30225 0.17 P 33 6537.46255 6537.45772 4.83 ? P 32 6538.60357 6538.60173 1.84 P 31 6539.73235 6539.73435 -2.00 P 30 6540.85380 6540.85563 -1.83 P 29 6541.96533 6541.96565 -0.32 P 28 6543.06337 6543.06447 -1.10 P 27 6544.15354 6544.15216 1.38 P 25 6546.29459 6546.29444 0.15 P 24 6547.34934 6547.34918 0.16 P 23 6548.39210 6548.39306 -0.96 P 22 6549.42547 6549.42618 -0.71 P 21 6550.44784 6550.44859 -0.75 P 20 6551.46092 6551.46038 0.54 P 19 6552.46387 6552.46159 2.28 ? P 18 6553.45167 6553.45231 -0.64 P 17 6554.43319 6554.43260 0.59 P 16 6555.40151 6555.40251 -1.00 P 15 6556.36004 6556.36212 -2.08 P 14 6557.30993 6557.31146 -1.53 P 13 6558.25069 6558.25061 0.08 P 12 6559.18004 6559.17960 0.44 P 11 6560.10034 6560.09849 1.85 P 10 6561.00921 6561.00732 1.89 P 9 6561.90484 6561.90612 -1.29 P 8 6562.79430 6562.79495 -0.65 P 7 6563.67503 6563.67381 1.22 P 6 6564.54161 6564.54276 -1.15 P 5 6565.40217 6565.40179 0.38 P 4 6566.24721 6566.25095 -3.74 ? P 3 6567.09119 6567.09023 0.96 P 2 6567.91865 6567.91966 -1.01 R 1 6571.14343 6571.13879 4.64 ? R 2 6571.91734 6571.91890 -1.56 R 3 6572.69033 6572.68911 1.22 R 4 6573.44542 6573.44941 -3.99 ? R 5 6574.20173 6574.19975 1.98 R 6 6574.93935 6574.94012 -0.77 R 7 6575.66985 6575.67048 -0.63 R 8 6576.39019 6576.39078 -0.59 R 9 6577.10201 6577.10099 1.02 R 10 6577.80208 6577.80106 1.02 R 11 6578.48952 6578.49093 -1.41 R 12 6579.17054 6579.17055 -0.01 R 13 6579.83808 6579.83986 -1.78 R 14 6580.50010 6580.49880 1.30 R 15 6581.14880 6581.14731 1.49 R 16 6581.78629 6581.78531 0.98 R 17 6582.41222 6582.41275 -0.53 R 18 6583.02947 6583.02954 -0.07 R 19 6583.63535 6583.63561 -0.26 R 20 6584.22937 6584.23089 -1.52 R 21 6584.81524 6584.81530 -0.06 R 22 6585.39010 6585.38876 1.34 R 23 6585.95145 6585.95119 0.26 R 24 6586.50435 6586.50252 1.83 R 25 6587.04363 6587.04265 0.98 R 26 6587.57349 6587.57152 1.97 R 27 6588.09151 6588.08905 2.46 ? R 28 6588.59629 6588.59515 1.14 R 29 6589.08937 6589.08976 -0.39 R 30 6589.57184 6589.57279 -0.95 R 31 6590.03978 6590.04419 -4.41 ? R 32 6590.50016 6590.50387 -3.71 ? R 34 6591.38729 6591.38784 -0.56 R 35 6591.81352 6591.81202 1.50 2112e<--- 0110e band centerd at 6670.39cm-1 line obs calc obs-calc P 28 6641.80693 6641.80673 0.20 P 27 6643.03930 6643.03908 0.22 P 26 6644.25193 6644.25563 -3.70 ? P 25 6645.45144 6645.45640 -4.96 ? P 24 6646.64144 6646.64141 0.03 P 23 6647.81287 6647.81068 2.19 P 22 6648.95599 6648.96422 -8.23 ? P 21 6650.09866 6650.10205 -3.39 ? P 20 6651.22588 6651.22419 1.69 P 19 6652.32864 6652.33065 -2.01 P 18 6653.41635 6653.42144 -5.09 ? P 17 6654.49717 6654.49658 0.60 P 16 6655.55771 6655.55607 1.64 P 15 6656.59998 6656.59994 0.04 P 14 6657.62869 6657.62818 0.51 P 13 6658.64005 6658.64081 -0.76 P 12 6659.63985 6659.63784 2.01 P 11 6660.61579 6660.61927 -3.49 ? P 10 6661.58463 6661.58512 -0.49 P 9 6662.53525 6662.53537 -0.12 P 8 6663.47397 6663.47005 3.92 ? P 5 6666.18364 6666.18062 3.02 ? P 4 6667.05701 6667.05300 4.01 ? R 5 6674.91878 6674.91974 -0.97 R 7 6676.30587 6676.30582 0.05 R 8 6676.97596 6676.97539 0.57 R 9 6677.62822 6677.62930 -1.08 ? R 10 6678.26323 6678.26753 -4.30 ? R 11 6678.89007 6678.89008 -0.01 R 12 6679.50042 6679.49692 3.50 ? R 13 6680.08671 6680.08804 -1.33 R 14 6680.66664 6680.66343 3.21 ? R 15 6681.21738 6681.22306 -5.68 ? R 16 6681.76588 6681.76692 -1.05 R 17 6682.28902 6682.29499 -5.97 ? R 18 6682.80389 6682.80725 -3.36 ? R 19 6683.30434 6683.30367 0.67 R 20 6683.78228 6683.78423 -1.95 R 21 6684.24909 6684.24891 0.18 R 22 6684.69449 6684.69769 -3.20 R 23 6685.13670 6685.13054 6.16 ? R 24 6685.54878 6685.54743 1.35 R 25 6685.94927 6685.94834 0.93 R 26 6686.33281 6686.33323 -0.42 R 27 6686.70152 6686.70209 -0.57 2112f<--- 0110f band centerd at 6670.39cm-1 line obs calc obs-calc P 32 6637.34289 6637.34315 -0.26 P 31 6638.60524 6638.59866 6.58 ? P 30 6639.83981 6639.83960 0.21 P 29 6641.06602 6641.06599 0.03 P 28 6642.27920 6642.27787 1.34 P 27 6643.47319 6643.47524 -2.05 P 26 6644.65790 6644.65814 -0.24 P 25 6645.82724 6645.82659 0.65 P 24 6646.97909 6646.98062 -1.53 P 23 6648.12533 6648.12023 5.10 ? P 22 6649.24663 6649.24546 1.17 P 21 6650.35780 6650.35632 1.48 P 20 6651.45374 6651.45282 0.92 P 19 6652.54271 6652.53499 7.72 ? P 18 6653.60346 6653.60284 0.62 P 17 6654.65974 6654.65638 3.36 ? P 16 6655.69268 6655.69563 -2.95 P 15 6656.72094 6656.72060 0.34 P 14 6657.73176 6657.73130 0.46 P 13 6658.73131 6658.72775 3.56 ? P 11 6660.68005 6660.67789 2.16 P 9 6662.57260 6662.57111 1.49 P 8 6663.49686 6663.49638 0.48 P 7 6664.39712 6664.40743 - 10.31 ? P 6 6665.30374 6665.30427 -0.53 ? P 5 6666.18364 6666.18690 -3.26 ? P 4 6667.05701 6667.05531 1.70 ? R 5 6674.95750 6674.95737 0.13 R 7 6676.36825 6676.36684 1.41 R 8 6677.04929 6677.05014 -0.85 ? R 9 6677.71697 6677.71915 -2.18 R 10 6678.38017 6678.37383 6.34 ? R 11 6679.01278 6679.01418 -1.40 R 12 6679.63937 6679.64019 -0.82 R 13 6680.24602 6680.25182 -5.80 ? R 14 6680.84573 6680.84908 -3.35 R 15 6681.43142 6681.43193 -0.51 R 16 6682.00111 6682.00035 0.76 R 17 6682.55509 6682.55433 0.76 R 18 6683.09212 6683.09384 -1.72 ? R 19 6683.61278 6683.61885 -6.08 ? R 20 6684.12839 6684.12936 -0.97 R 21 6684.62510 6684.62532 -0.22 R 22 6685.11292 6685.10671 6.21 ? R 23 6685.57550 6685.57350 2.00 R 24 6686.03084 6686.02567 5.17 ? R 25 6686.46517 6686.46319 1.98 ? R 26 6686.88702 6686.88602 1.00 R 27 6687.29811 6687.29413 3.98 ? R 28 6687.69100 6687.68750 3.50 ? R 29 6688.06513 6688.06608 -0.95 R 30 6688.43466 6688.42984 4.82 ? 1202e<--- 0000e band centerd at 6702.35cm-1 line obs calc obs-calc P 48 6646.61326 6646.60886 4.40 ? P 47 6648.12533 6648.12950 -4.17 ? P 46 6649.63405 6649.63437 -0.32 P 45 6651.12396 6651.12352 0.44 P 44 6652.59701 6652.59698 0.03 P 43 6654.05435 6654.05479 -0.44 P 42 6655.49558 6655.49699 -1.41 P 41 6656.92369 6656.92360 0.09 P 40 6658.33491 6658.33468 0.23 P 39 6659.72596 6659.73024 -4.28 * P 38 6661.11158 6661.11034 1.24 P 37 6662.47442 6662.47499 -0.57 P 36 6663.82408 6663.82424 -0.16 P 35 6665.15867 6665.15811 0.56 P 34 6666.47690 6666.47665 0.25 P 33 6667.78001 6667.77987 0.14 P 32 6669.06699 6669.06782 -0.83 P 31 6670.33996 6670.34052 -0.56 P 30 6671.59698 6671.59800 -1.02 P 29 6672.84012 6672.84028 -0.16 P 28 6674.06801 6674.06741 0.60 P 27 6675.27937 6675.27940 -0.03 P 26 6676.47577 6676.47628 -0.51 P 25 6677.65853 6677.65807 0.46 P 24 6678.82462 6678.82480 -0.18 P 23 6679.97624 6679.97649 -0.25 P 22 6681.11362 6681.11316 0.46 P 21 6682.23464 6682.23484 -0.20 P 20 6683.34171 6683.34154 0.17 P 19 6684.43336 6684.43329 0.07 P 18 6685.51059 6685.51009 0.50 P 17 6686.57222 6686.57198 0.24 P 16 6687.61938 6687.61896 0.42 P 15 6688.65124 6688.65105 0.19 P 14 6689.66809 6689.66826 -0.17 P 13 6690.67063 6690.67060 0.03 P 12 6691.65776 6691.65809 -0.33 P 11 6692.63077 6692.63074 0.03 P 10 6693.58882 6693.58856 0.26 P 9 6694.53169 6694.53154 0.15 P 8 6695.45932 6695.45971 -0.39 P 7 6696.37330 6696.37307 0.23 P 6 6697.27103 6697.27161 -0.58 P 5 6698.15546 6698.15535 0.11 P 4 6699.02388 6699.02429 -0.41 P 3 6699.87759 6699.87842 -0.83 P 2 6700.71777 6700.71775 0.02 P 1 6701.54258 6701.54227 0.31 R 0 6703.14860 6703.14689 1.71 R 1 6703.92774 6703.92698 0.77 R 2 6704.69117 6704.69224 -1.07 R 3 6705.44207 6705.44267 -0.60 R 4 6706.17813 6706.17826 -0.13 R 5 6706.89831 6706.89901 -0.70 R 6 6707.60512 6707.60489 0.23 R 7 6708.29599 6708.29590 0.09 R 8 6708.97250 6708.97202 0.48 R 9 6709.63305 6709.63325 -0.20 R 10 6710.27960 6710.27955 0.05 R 11 6710.91144 6710.91092 0.52 R 12 6711.52756 6711.52734 0.22 R 13 6712.12856 6712.12879 -0.23 R 14 6712.71479 6712.71525 -0.46 R 15 6713.28707 6713.28669 0.38 R 16 6713.84287 6713.84309 -0.23 R 17 6714.38390 6714.38444 -0.54 R 18 6714.91080 6714.91070 0.10 R 19 6715.42199 6715.42186 0.13 R 20 6715.91765 6715.91787 -0.22 R 21 6716.39876 6716.39872 0.04 R 22 6716.86393 6716.86438 -0.45 R 23 6717.31527 6717.31481 0.46 R 24 6717.75007 6717.74999 0.08 R 25 6718.16974 6718.16989 -0.15 R 26 6718.57476 6718.57446 0.30 R 27 6718.96372 6718.96368 0.04 R 28 6719.33814 6719.33751 0.63 R 29 6719.69637 6719.69593 0.44 R 30 6720.03859 6720.03888 -0.29 R 31 6720.36646 6720.36634 0.12 R 32 6720.67826 6720.67826 0.00 R 33 6720.97493 6720.97462 0.32 R 34 6721.25466 6721.25536 -0.70 R 35 6721.51920 6721.52045 -1.25 R 36 6721.76938 6721.76985 -0.47 R 37 6722.00491 6722.00352 1.39 R 38 6722.22136 6722.22141 -0.05 R 39 6722.42411 6722.42349 0.62 R 40 6722.61091 6722.60970 1.21 R 41 6722.77975 6722.78002 -0.27 R 42 6722.93377 6722.93439 -0.62 R 43 6723.07319 6723.07277 0.42 R 44 6723.19525 6723.19511 0.14 ? R 45 6723.30201 6723.30137 0.64 ? R 46 6723.39252 6723.39151 1.01 ? R 47 6723.46856 6723.46547 3.09 ? R 48 6723.52306 6723.52322 -0.16 ? R 49 6723.57349 6723.56470 8.79 ? R 50 6723.59280 6723.58988 2.92 ? R 51 6723.59280 6723.59870 -5.90 ? R 52 6723.59280 6723.59112 1.68 ? R 53 6723.57349 6723.56709 6.40 ? R 54 6723.52306 6723.52657 -3.51 ? R 55 6723.46856 6723.46951 -0.95 ? R 56 6723.39252 6723.39586 -3.34 ? R 57 6723.30201 6723.30557 -3.56 ? R 58 6723.19525 6723.19861 -3.36 ? 2112e<--- 0110e band centerd at 6783.42cm-1 line obs calc obs-calc P 36 6742.18533 6742.18605 -0.72 P 35 6743.66282 6743.66416 -1.34 P 34 6745.12700 6745.12345 3.55 ? P 33 6746.57035 6746.56389 6.46 ? P 32 6747.98539 6747.98547 -0.08 P 30 6750.77175 6750.77195 -0.20 P 29 6752.13030 6752.13681 -6.51 ? P 28 6753.48260 6753.48273 -0.13 P 27 6754.80483 6754.80969 -4.86 ? P 26 6756.11700 6756.11768 -0.68 P 25 6757.41216 6757.40666 5.50 ? P 24 6758.67890 6758.67664 2.26 P 23 6759.93021 6759.92759 2.62 P 22 6761.15881 6761.15950 -0.69 P 21 6762.37087 6762.37235 -1.48 P 20 6763.56663 6763.56613 0.50 P 19 6764.74003 6764.74082 -0.79 P 18 6765.89453 6765.89642 -1.89 P 17 6767.03321 6767.03290 0.31 P 16 6768.14769 6768.15025 -2.57 P 15 6769.24987 6769.24847 1.40 P 14 6770.32546 6770.32755 -2.09 ? P 13 6771.38933 6771.38746 1.87 P 12 6772.43284 6772.42820 4.64 ? P 11 6773.45175 6773.44977 1.98 ? P 10 6774.45571 6774.45214 3.57 ? P 9 6775.43471 6775.43532 -0.61 ? P 8 6776.40030 6776.39929 1.01 ? P 7 6777.34500 6777.34404 0.96 ? P 6 6778.26980 6778.26958 0.22 ? P 5 6779.17401 6779.17588 -1.87 ? P 4 6780.06432 6780.06295 1.37 ? P 3 6780.92933 6780.93078 -1.45 ? R 1 6784.97766 6784.98113 -3.47 ? R 2 6785.74344 6785.73342 10.03 ? R 3 6786.46821 6786.46643 1.78 ? R 4 6787.18126 6787.18017 1.09 ? R 5 6787.88484 6787.87464 10.20 ? R 6 6788.55111 6788.54984 1.27 R 7 6789.20513 6789.20576 -0.63 R 9 6790.46174 6790.45979 1.95 R 10 6791.05697 6791.05789 -0.92 R 11 6791.63508 6791.63672 -1.64 R 12 6792.19771 6792.19628 1.43 R 13 6792.73379 6792.73658 -2.79 R 14 6793.25663 6793.25761 -0.98 R 15 6793.75817 6793.75939 -1.22 R 16 6794.24553 6794.24190 3.63 ? R 17 6794.70693 6794.70517 1.76 R 18 6795.14938 6795.14919 0.19 R 19 6795.57624 6795.57397 2.27 R 20 6795.97937 6795.97951 -0.14 R 21 6796.36562 6796.36583 -0.21 R 22 6796.72350 6796.73292 -9.42 ? R 23 6797.08126 6797.08080 0.46 R 24 6797.41484 6797.40947 5.37 ? R 25 6797.71016 6797.71895 -8.79 * R 26 6798.00713 6798.00924 -2.11 R 27 6798.28203 6798.28035 1.68 R 28 6798.52750 6798.53229 -4.79 ? R 30 6798.97436 6798.97870 -4.35 ? R 31 6799.17217 6799.17320 -1.03 R 32 6799.34972 6799.34858 1.14 R 33 6799.50333 6799.50484 -1.51 R 34 6799.64357 6799.64201 1.56 R 35 6799.76116 6799.76009 1.07 R 36 6799.85432 6799.85910 -4.78 ? R 37 6799.92871 6799.93905 -10.34 ? R 38 6800.00698 6799.99996 7.02 ? 2112f<--- 0110f band centerd at 6783.42cm-1 line obs calc obs-calc P 34 6745.36070 6745.35530 5.40 ? P 32 6748.19070 6748.18649 4.21 ? P 31 6749.57010 6749.57464 -4.54 ? P 30 6750.94340 6750.94445 -1.05 P 29 6752.29350 6752.29590 -2.40 P 28 6753.62990 6753.62897 0.93 P 27 6754.94360 6754.94363 -0.03 P 26 6756.24630 6756.23987 6.43 ? P 25 6757.51660 6757.51766 -1.06 P 24 6758.77810 6758.77697 1.13 P 23 6760.01930 6760.01780 1.50 P 22 6761.23830 6761.24012 -1.83 P 21 6762.44320 6762.44392 -0.72 P 20 6763.63050 6763.62916 1.34 P 19 6764.79640 6764.79585 0.55 P 18 6765.94300 6765.94395 -0.95 P 17 6767.07360 6767.07346 0.14 P 16 6768.18550 6768.18436 1.14 P 15 6769.27640 6769.27663 -0.23 P 14 6770.34570 6770.35026 -4.56 ? P 13 6771.40650 6771.40523 1.27 P 12 6772.43280 6772.44154 -8.74 ? P 11 6773.45170 6773.45917 -7.47 ? P 10 6774.45570 6774.45811 -2.41 ? P 9 6775.43470 6775.43835 -3.65 ? P 8 6776.40030 6776.39988 0.42 ? P 7 6777.34500 6777.34269 2.31 ? P 6 6778.26980 6778.26677 3.03 ? P 5 6779.17400 6779.17211 1.89 ? P 4 6780.06430 6780.05871 5.59 ? P 3 6780.92930 6780.92656 2.74 ? R 1 6784.97760 6784.98435 -6.75 ? R 2 6785.74340 6785.73959 3.81 ? R 3 6786.46820 6786.47605 -7.85 ? R 4 6787.18120 6787.19373 -12.53 ? R 5 6787.88480 6787.89263 -7.83 ? R 6 6788.57580 6788.57274 3.06 ? R 7 6789.23340 6789.23408 -0.68 R 9 6790.50220 6790.50042 1.78 R 10 6791.10900 6791.10543 3.57 ? R 11 6791.68740 6791.69167 -4.27 ? R 12 6792.25890 6792.25914 -0.24 R 13 6792.80740 6792.80785 -0.45 R 14 6793.33530 6793.33780 -2.50 R 15 6793.84750 6793.84900 -1.51 R 16 6794.34200 6794.34146 0.54 R 17 6794.81490 6794.81519 -0.29 R 18 6795.27080 6795.27018 0.62 R 19 6795.70630 6795.70646 -0.16 R 20 6796.12320 6796.12402 -0.82 R 21 6796.52320 6796.52289 0.31 R 22 6796.90290 6796.90306 -0.16 R 23 6797.26500 6797.26456 0.44 R 24 6797.60790 6797.60740 0.50 R 25 6797.93420 6797.93158 2.62 R 26 6798.24330 6798.23712 6.18 ? R 27 6798.52750 6798.52404 3.46 ? R 28 6798.79050 6798.79234 -1.84 R 29 6799.04410 6799.04206 2.05 R 30 6799.27320 6799.27319 0.01 R 31 6799.48580 6799.48576 0.04 R 32 6799.68530 6799.67979 5.51 ? R 33 6799.85430 6799.85529 -0.99 ? R 34 6800.00690 6800.01229 -5.39 ? 2002e<--- 0000e band centerd at 6795.93cm-1 line obs calc obs-calc P 52 6727.97264 6727.97173 0.91 P 51 6729.76745 6729.76833 -0.88 P 50 6731.54585 6731.54616 -0.32 P 49 6733.30259 6733.30520 -2.61 ? P 48 6735.04597 6735.04539 0.58 P 47 6736.76616 6736.76671 -0.55 P 46 6738.46452 6738.46913 -4.61 ? P 45 6740.15163 6740.15261 -0.98 P 44 6741.81856 6741.81712 1.45 P 43 6743.46172 6743.46263 -0.91 P 42 6745.08898 6745.08911 -0.13 P 41 6746.69676 6746.69653 0.23 P 40 6748.28448 6748.28486 -0.38 P 39 6749.85383 6749.85409 -0.26 P 38 6751.40406 6751.40417 -0.11 P 37 6752.93475 6752.93508 -0.33 P 36 6754.44678 6754.44681 -0.03 P 35 6755.93915 6755.93932 -0.17 P 34 6757.41216 6757.41259 -0.43 P 33 6758.86658 6758.86660 -0.03 P 32 6760.30128 6760.30133 -0.05 P 31 6761.71661 6761.71676 -0.15 P 30 6763.11271 6763.11286 -0.15 P 29 6764.48973 6764.48962 0.12 P 28 6765.84698 6765.84701 -0.03 P 27 6767.18504 6767.18502 0.02 P 26 6768.50363 6768.50363 0.01 P 25 6769.80285 6769.80282 0.03 P 24 6771.08277 6771.08257 0.20 P 23 6772.34303 6772.34288 0.15 P 22 6773.58393 6773.58372 0.21 P 21 6774.80505 6774.80507 -0.02 P 20 6776.00693 6776.00694 -0.01 P 19 6777.18945 6777.18929 0.16 P 18 6778.35213 6778.35212 0.02 P 17 6779.49546 6779.49541 0.05 P 16 6780.61924 6780.61915 0.09 P 15 6781.72337 6781.72334 0.03 P 14 6782.80801 6782.80795 0.06 P 13 6783.87318 6783.87298 0.20 P 12 6784.91857 6784.91842 0.15 P 11 6785.94431 6785.94426 0.06 P 10 6786.95044 6786.95048 -0.04 P 9 6787.93704 6787.93709 -0.05 P 8 6788.90369 6788.90406 -0.38 P 7 6789.85092 6789.85141 -0.49 P 6 6790.77919 6790.77911 0.08 P 5 6791.68740 6791.68716 0.25 P 4 6792.57566 6792.57555 0.11 P 3 6793.44443 6793.44428 0.15 P 2 6794.29255 6794.29334 -0.79 P 1 6795.11984 6795.12274 -2.90 ? R 0 6796.72350 6796.72249 1.01 R 1 6797.49252 6797.49284 -0.32 R 2 6798.24336 6798.24350 -0.14 R 3 6798.97436 6798.97447 -0.11 R 4 6799.68536 6799.68576 -0.40 R 5 6800.37722 6800.37735 -0.13 R 6 6801.04926 6801.04924 0.02 R 7 6801.70157 6801.70144 0.13 R 8 6802.33412 6802.33395 0.17 R 9 6802.94677 6802.94676 0.01 R 10 6803.53988 6803.53987 0.01 R 11 6804.11340 6804.11330 0.10 R 12 6804.66696 6804.66703 -0.07 R 13 6805.20116 6805.20108 0.08 R 14 6805.71547 6805.71544 0.03 R 15 6806.21012 6806.21012 0.00 R 16 6806.68512 6806.68512 0.01 R 17 6807.14046 6807.14044 0.02 R 18 6807.57597 6807.57610 -0.13 R 19 6807.99217 6807.99209 0.08 R 20 6808.38842 6808.38843 -0.01 R 21 6808.76519 6808.76511 0.08 R 22 6809.12231 6809.12216 0.15 R 23 6809.45971 6809.45956 0.15 R 24 6809.77733 6809.77734 -0.01 R 25 6810.07536 6810.07550 -0.14 R 26 6810.35397 6810.35406 -0.09 R 27 6810.61292 6810.61301 -0.09 R 52 6810.76894 6810.76165 7.29 ? R 28 6810.85221 6810.85238 -0.17 R 51 6810.98692 6810.98723 -0.31 R 29 6811.07208 6811.07217 -0.09 R 50 6811.19679 6811.19371 3.08 ? R 30 6811.27253 6811.27240 0.14 R 49 6811.38064 6811.38105 -0.42 R 31 6811.45297 6811.45307 -0.10 R 48 6811.55032 6811.54925 1.08 R 32 6811.61417 6811.61421 -0.04 R 47 6811.69845 6811.69825 0.20 R 33 6811.75595 6811.75582 0.13 R 46 6811.82704 6811.82804 -1.00 R 34 6811.87812 6811.87793 0.19 R 45 6811.93886 6811.93858 0.28 R 35 6811.98017 6811.98054 -0.37 R 44 6812.03014 6812.02986 0.28 R 36 6812.06374 6812.06368 0.06 R 43 6812.10235 6812.10185 0.50 R 37 6812.12719 6812.12736 -0.17 R 38 6812.17333 6812.17160 1.73 R 39 6812.19563 6812.19641 -0.78 ? R 41 6812.19563 6812.18785 7.78 ? R 40 6812.19563 6812.20182 -6.19 ? 3201e<--- 0000e band centerd at 6957.90cm-1 line obs calc obs-calc P 45 6910.69099 6910.69230 -1.31 ? P 44 6911.99745 6911.99883 -1.38 P 43 6913.29797 6913.29261 5.36 ? P 42 6914.57441 6914.57371 0.70 P 41 6915.84344 6915.84221 1.23 P 40 6917.10117 6917.09819 2.98 ? P 39 6918.34413 6918.34173 2.40 ? P 38 6919.57255 6919.57292 -0.37 P 37 6920.78944 6920.79182 -2.38 ? P 36 6921.99785 6921.99852 -0.67 P 35 6923.19420 6923.19310 1.10 P 34 6924.37431 6924.37565 -1.34 P 33 6925.54706 6925.54623 0.83 P 32 6926.70480 6926.70494 -0.14 P 31 6927.85241 6927.85184 0.57 P 30 6928.98626 6928.98702 -0.76 P 29 6930.11181 6930.11055 1.26 P 28 6931.22164 6931.22250 -0.86 P 27 6932.32348 6932.32296 0.52 P 26 6933.41230 6933.41200 0.31 P 25 6934.48953 6934.48967 -0.14 P 24 6935.55652 6935.55606 0.46 P 23 6936.61098 6936.61123 -0.25 P 22 6937.65519 6937.65525 -0.06 P 21 6938.68793 6938.68817 -0.24 P 20 6939.70984 6939.71006 -0.22 P 19 6940.72086 6940.72098 -0.12 P 18 6941.72153 6941.72098 0.55 P 17 6942.71042 6942.71012 0.30 P 16 6943.68801 6943.68844 -0.43 P 15 6944.65566 6944.65600 -0.34 P 15 6944.65566 6944.65600 -0.34 P 14 6945.61260 6945.61284 -0.24 P 13 6946.55841 6946.55899 -0.58 P 12 6947.49422 6947.49451 -0.29 P 11 6948.41826 6948.41942 -1.16 P 10 6949.33383 6949.33376 0.07 P 9 6950.23738 6950.23756 -0.18 P 8 6951.13082 6951.13085 -0.03 P 7 6952.01431 6952.01364 0.67 P 6 6952.88615 6952.88596 0.19 P 5 6953.74945 6953.74782 1.63 P 4 6954.59998 6954.59924 0.74 P 3 6955.43962 6955.44023 -0.61 P 2 6956.27438 6956.27079 3.59 ? P 1 6957.09143 6957.09093 0.50 R 1 6959.49354 6959.48879 4.75 ? R 2 6960.27016 6960.26719 2.97 ? R 3 6961.03518 6961.03514 0.04 R 4 6961.79360 6961.79261 0.99 R 5 6962.54003 6962.53958 0.45 R 6 6963.27603 6963.27602 0.01 R 7 6964.00150 6964.00192 -0.42 R 8 6964.71609 6964.71723 -1.14 R 9 6965.42237 6965.42193 0.45 R 10 6966.11589 6966.11597 -0.08 R 11 6966.79887 6966.79931 -0.44 R 12 6967.47084 6967.47192 -1.08 R 13 6968.13340 6968.13374 -0.34 R 13 6968.13340 6968.13374 -0.34 R 14 6968.78531 6968.78473 0.58 R 15 6969.42344 6969.42483 -1.39 R 16 6970.05357 6970.05398 -0.41 R 17 6970.67158 6970.67214 -0.56 R 18 6971.28064 6971.27923 1.41 R 19 6971.87475 6971.87519 -0.44 R 20 6972.46045 6972.45996 0.49 R 21 6973.03426 6973.03347 0.79 R 22 6973.59606 6973.59565 0.41 R 23 6974.14780 6974.14642 1.38 R 24 6974.68642 6974.68571 0.71 R 25 6975.21373 6975.21345 0.28 R 26 6975.72881 6975.72955 -0.74 R 27 6976.23335 6976.23394 -0.59 R 28 6976.72759 6976.72654 1.06 R 29 6977.20676 6977.20725 -0.49 R 30 6977.67535 6977.67600 -0.65 R 31 6978.13180 6978.13270 -0.90 R 32 6978.57655 6978.57726 -0.71 R 33 6979.01117 6979.00961 1.56 R 34 6979.42902 6979.42964 -0.62 R 35 6979.83799 6979.83728 0.71 R 36 6980.23218 6980.23243 -0.25 R 37 6980.61136 6980.61501 -3.65 ? R 38 6980.98296 6980.98492 -1.96 R 39 6981.34225 6981.34209 0.16 R 40 6981.68907 6981.68642 2.65 ? R 41 6982.01917 6982.01783 1.34 R 42 6982.33815 6982.33623 1.92 ? R 43 6982.63506 6982.64154 -6.48 ? R 44 6982.93314 6982.93368 -0.54 R 45 6983.21628 6983.21256 3.72 ? R 46 6983.47853 6983.47810 0.43 R 47 6983.73659 6983.73024 6.36 ? 4111e<--- 0110e band centerd at 7056.44cm-1 line obs calc obs-calc P 40 7011.69216 7011.69289 -0.73 ? P 39 7013.12562 7013.12023 5.39 ? P 38 7014.53390 7014.53170 2.20 ? P 37 7015.92163 7015.92731 -5.68 * P 36 7017.31358 7017.30705 6.53 ? P 35 7018.67212 7018.67093 1.19 P 34 7020.01483 7020.01895 -4.13 ? P 33 7021.35054 7021.35113 -0.59 P 32 7022.66530 7022.66747 -2.17 P 31 7023.96973 7023.96796 1.77 P 30 7025.25236 7025.25261 -0.25 P 29 7026.52251 7026.52144 1.07 * P 28 7027.77481 7027.77443 0.38 P 27 7029.01160 7029.01159 0.01 P 26 7030.23514 7030.23293 2.21 P 25 7031.43914 7031.43845 0.69 P 24 7032.63243 7032.62815 4.28 ? P 23 7033.80123 7033.80204 -0.81 P 22 7034.95882 7034.96010 -1.28 P 21 7036.10329 7036.10236 0.94 P 20 7037.23167 7037.22880 2.87 ? P 19 7038.33727 7038.33942 -2.16 ? P 17 7040.51368 7040.51325 0.43 P 16 7041.57661 7041.57645 0.16 P 15 7042.62412 7042.62384 0.28 P 14 7043.65439 7043.65541 -1.02 P 13 7044.67477 7044.67118 3.59 ? P 12 7045.67028 7045.67114 -0.86 P 11 7046.65670 7046.65528 1.42 P 10 7047.62353 7047.62361 -0.08 P 8 7049.51433 7049.51283 1.50 P 7 7050.43354 7050.43371 -0.17 P 6 7051.33966 7051.33877 0.90 ? P 5 7052.23474 7052.22800 6.74 ? P 4 7053.10302 7053.10141 1.61 ? R 2 7058.76569 7058.77187 -6.18 ? R 4 7060.25633 7060.24936 6.97 ? R 5 7060.96850 7060.96430 4.20 ? R 6 7061.66363 7061.66338 0.25 R 7 7062.34494 7062.34657 -1.63 R 8 7063.01285 7063.01388 -1.03 R 9 7063.66788 7063.66530 2.58 ? R 10 7064.30010 7064.30082 -0.72 R 11 7064.92649 7064.92044 6.05 ? R 12 7065.52958 7065.52415 5.43 * R 13 7066.11330 7066.11194 1.36 R 14 7066.68464 7066.68381 0.83 ? R 15 7067.24012 7067.23974 0.38 R 16 7067.77947 7067.77973 -0.26 R 17 7068.30890 7068.30377 5.13 ? R 18 7068.81547 7068.81186 3.62 ? R 19 7069.30760 7069.30397 3.63 ? R 20 7069.77909 7069.78011 -1.02 R 21 7070.24338 7070.24027 3.11 ? R 22 7070.68644 7070.68443 2.01 R 23 7071.11686 7071.11259 4.27 ? R 24 7071.52944 7071.52473 4.71 ? R 25 7071.91934 7071.92085 -1.51 R 26 7072.30379 7072.30093 2.86 ? R 28 7073.01140 7073.01295 -1.56 R 29 7073.34603 7073.34487 1.16 R 32 7074.24171 7074.24408 -2.38 R 34 7074.76955 7074.76300 6.55 ? R 35 7074.99946 7074.99826 1.20 R 38 7075.60075 7075.60705 -6.30 ? 4111f<--- 0110f band centerd at 7056.44cm-1 line obs calc obs-calc P 32 7023.59711 7023.59846 -1.34 P 31 7024.84051 7024.83962 0.89 P 30 7026.07359 7026.06688 6.71 ? P 29 7027.27979 7027.28023 -0.44 P 28 7028.47423 7028.47970 -5.47 ? P 27 7029.66634 7029.66527 1.07 P 26 7030.83700 7030.83696 0.03 P 25 7031.99318 7031.99478 -1.60 P 24 7033.13826 7033.13872 -0.46 P 23 7034.26817 7034.26880 -0.63 P 22 7035.38392 7035.38501 -1.09 P 21 7036.48913 7036.48736 1.77 P 20 7037.57584 7037.57586 -0.02 P 19 7038.65092 7038.65050 0.42 P 18 7039.71065 7039.71130 -0.65 P 17 7040.75916 7040.75825 0.91 P 16 7041.79175 7041.79135 0.40 P 15 7042.81074 7042.81061 0.14 P 14 7043.81415 7043.81602 -1.88 P 13 7044.80451 7044.80759 -3.08 ? P 12 7045.78690 7045.78533 1.58 P 11 7046.75084 7046.74922 1.62 P 9 7048.63954 7048.63548 4.06 ? P 8 7049.56006 7049.55785 2.22 P 7 7050.46671 7050.46637 0.34 P 6 7051.35679 7051.36105 -4.26 * P 5 7052.23475 7052.24189 -7.14 ? P 4 7053.10303 7053.10887 -5.85 ? R 2 7058.78677 7058.78975 -2.98 ? R 4 7060.28270 7060.28801 -5.31 ? R 5 7061.01465 7061.01631 -1.66 R 6 7061.72949 7061.73071 -1.22 R 7 7062.42751 7062.43121 -3.70 ? R 8 7063.11732 7063.11780 -0.48 R 9 7063.78629 7063.79047 -4.18 ? R 10 7064.44894 7064.44922 -0.28 R 11 7065.09378 7065.09403 -0.25 R 12 7065.72859 7065.72490 3.69 ? R 13 7066.34071 7066.34183 -1.12 R 14 7066.94448 7066.94479 -0.32 R 15 7067.53697 7067.53379 3.18 ? R 16 7068.10966 7068.10881 0.85 R 17 7068.67011 7068.66984 0.27 R 18 7069.21656 7069.21688 -0.32 R 19 7069.74561 7069.74990 -4.29 ? R 20 7070.26786 7070.26891 -1.04 R 22 7071.26761 7071.26481 2.80 ? R 23 7071.73779 7071.74168 -3.90 ? R 24 7072.20478 7072.20449 0.29 R 25 7072.65426 7072.65322 1.04 R 26 7073.08394 7073.08785 -3.91 ? R 27 7073.51380 7073.50837 5.43 ? R 28 7073.91605 7073.91477 1.28 R 29 7074.30736 7074.30704 0.32 R 30 7074.68422 7074.68515 -0.93 R 31 7075.05134 7075.04910 2.24 ? R 32 7075.39954 7075.39887 0.67 R 33 7075.73406 7075.73444 -0.38 4001e<--- 0000e band centerd at 7065.53cm-1 line obs calc obs-calc P 53 7001.16518 7001.16494 0.24 P 52 7002.79147 7002.79073 0.75 P 51 7004.39284 7004.40041 -7.57 ? P 50 7005.99268 7005.99400 -1.32 P 49 7007.57151 7007.57150 0.01 P 48 7009.13392 7009.13293 0.99 P 47 7010.67844 7010.67830 0.14 P 46 7012.20877 7012.20763 1.14 P 45 7013.72092 7013.72092 0.00 P 44 7015.21732 7015.21820 -0.88 P 43 7016.69905 7016.69949 -0.44 P 42 7018.16555 7018.16480 0.76 P 41 7019.61479 7019.61415 0.64 P 40 7021.04717 7021.04756 -0.39 P 39 7022.46530 7022.46504 0.25 P 38 7023.86713 7023.86663 0.50 P 37 7025.25236 7025.25233 0.03 P 36 7026.62247 7026.62218 0.30 P 35 7027.97595 7027.97618 -0.22 P 34 7029.31461 7029.31436 0.25 P 33 7030.63702 7030.63674 0.28 P 32 7031.94336 7031.94334 0.02 P 31 7033.23381 7033.23419 -0.38 P 30 7034.50911 7034.50930 -0.19 P 29 7035.76878 7035.76868 0.10 P 28 7037.01256 7037.01237 0.19 P 27 7038.24028 7038.24038 -0.10 P 26 7039.45237 7039.45274 -0.36 P 25 7040.64940 7040.64945 -0.05 P 24 7041.83044 7041.83054 -0.09 P 23 7042.99598 7042.99602 -0.04 P 22 7044.14581 7044.14591 -0.11 P 21 7045.28010 7045.28024 -0.14 P 20 7046.39899 7046.39901 -0.02 P 19 7047.50200 7047.50224 -0.24 P 18 7048.58968 7048.58994 -0.26 P 17 7049.66202 7049.66213 -0.11 P 16 7050.71869 7050.71882 -0.14 P 15 7051.75990 7051.76003 -0.13 P 14 7052.78581 7052.78576 0.05 P 13 7053.79583 7053.79602 -0.19 P 12 7054.79064 7054.79083 -0.19 P 11 7055.76988 7055.77019 -0.31 P 10 7056.73427 7056.73412 0.15 P 9 7057.68282 7057.68260 0.21 P 8 7058.61560 7058.61567 -0.07 P 7 7059.53337 7059.53330 0.06 P 6 7060.43525 7060.43552 -0.28 P 5 7061.32227 7061.32232 -0.06 P 4 7062.19372 7062.19371 0.01 P 3 7063.05008 7063.04968 0.40 P 2 7063.89043 7063.89023 0.20 P 1 7064.71371 7064.71537 -1.65 * R 0 7066.31997 7066.31937 0.59 R 1 7067.09888 7067.09823 0.64 R 2 7067.86166 7067.86166 0.00 R 3 7068.61008 7068.60964 0.44 R 4 7069.34215 7069.34217 -0.03 R 5 7070.05920 7070.05924 -0.04 R 6 7070.76163 7070.76084 0.79 * R 7 7071.44670 7071.44696 -0.26 R 8 7072.11744 7072.11758 -0.14 R 9 7072.77255 7072.77270 -0.14 R 10 7073.41210 7073.41229 -0.19 R 11 7074.03620 7074.03634 -0.15 R 12 7074.64485 7074.64484 0.01 R 13 7075.23758 7075.23777 -0.19 R 14 7075.81498 7075.81511 -0.13 R 15 7076.37663 7076.37684 -0.21 R 16 7076.92299 7076.92294 0.05 R 17 7077.45342 7077.45339 0.03 R 18 7077.96838 7077.96817 0.21 R 19 7078.46715 7078.46726 -0.10 R 20 7078.95071 7078.95063 0.09 R 21 7079.41815 7079.41826 -0.11 R 22 7079.87028 7079.87012 0.16 R 23 7080.30611 7080.30619 -0.09 R 24 7080.72646 7080.72645 0.01 R 25 7081.13089 7081.13087 0.02 R 26 7081.51964 7081.51942 0.22 R 27 7081.89238 7081.89208 0.30 R 28 7082.24844 7082.24881 -0.38 R 29 7082.58963 7082.58960 0.04 R 30 7082.91464 7082.91441 0.24 R 31 7083.22353 7083.22321 0.32 R 32 7083.51582 7083.51597 -0.16 R 33 7083.79304 7083.79268 0.36 R 34 7084.05367 7084.05330 0.37 R 35 7084.29755 7084.29779 -0.24 R 36 7084.52652 7084.52614 0.38 R 37 7084.73874 7084.73832 0.42 R 38 7084.93395 7084.93429 -0.34 R 39 7085.11395 7085.11403 -0.08 R 40 7085.27665 7085.27752 -0.87 R 41 7085.42569 7085.42472 0.97 R 42 7085.55428 7085.55561 -1.33 R 43 7085.66863 7085.67017 -1.53 R 44 7085.76859 7085.76836 0.23 R 45 7085.85178 7085.85017 1.61 R 46 7085.91361 7085.91558 -1.97 R 47 7085.96342 7085.96455 -1.13 ? R 48 7086.00221 7085.99708 5.13 ? R 49 7086.00221 7086.01313 -10.93 ? R 50 7086.00221 7086.01270 -10.49 ? R 51 7086.00221 7085.99576 6.45 ? R 52 7085.96342 7085.96230 1.13 ? 3201e<--- 0000e band centerd at 7142.13cm-1 line obs calc obs-calc P 48 7085.03879 7085.12515 -86.36 # P 47 7086.58510 7086.66126 -76.16 # P 46 7088.11879 7088.18480 -66.01 # P 45 7089.63406 7089.69553 -61.47 # P 44 7091.13715 7091.19321 -56.06 # P 43 7092.62061 7092.67763 -57.02 # P 42 7094.06902 7094.14858 -79.56 # P 41 7095.51702 7095.60586 -88.84 # P 40 7097.12710 7097.04928 77.82 # P 39 7098.49915 7098.47868 20.47 # P 38 7099.89974 7099.89387 5.87 # P 37 7101.29519 7101.29469 0.50 P 36 7102.68124 7102.68100 0.24 P 35 7104.05288 7104.05265 0.23 P 34 7105.40928 7105.40950 -0.23 P 33 7106.75082 7106.75143 -0.61 P 32 7108.07708 7108.07830 -1.22 P 31 7109.39037 7109.39001 0.36 P 30 7110.68606 7110.68643 -0.38 P 29 7111.96756 7111.96748 0.08 P 28 7113.23289 7113.23305 -0.16 P 27 7114.48353 7114.48306 0.48 P 26 7115.71719 7115.71740 -0.21 P 25 7116.93605 7116.93601 0.04 P 24 7118.13907 7118.13880 0.27 P 23 7119.32565 7119.32570 -0.05 P 22 7120.49657 7120.49665 -0.08 P 21 7121.65152 7121.65158 -0.06 P 20 7122.79037 7122.79044 -0.07 P 19 7123.91312 7123.91316 -0.04 P 18 7125.01949 7125.01969 -0.20 P 17 7126.11013 7126.11000 0.13 P 16 7127.18375 7127.18402 -0.27 P 15 7128.24153 7128.24173 -0.20 P 14 7129.28295 7129.28307 -0.12 P 13 7130.30744 7130.30803 -0.59 P 12 7131.31635 7131.31655 -0.20 P 11 7132.30854 7132.30862 -0.08 P 10 7133.28443 7133.28421 0.22 P 9 7134.24313 7134.24328 -0.15 P 8 7135.18568 7135.18582 -0.14 P 7 7136.10963 7136.11181 -2.18 ? P 6 7137.02116 7137.02122 -0.06 P 5 7137.91412 7137.91405 0.07 P 4 7138.79096 7138.79027 0.69 P 3 7139.64917 7139.64988 -0.71 P 2 7140.49356 7140.49287 0.69 P 1 7141.31949 7141.31922 0.27 R 0 7142.92218 7142.92201 0.17 R 1 7143.69832 7143.69844 -0.12 R 2 7144.45840 7144.45822 0.18 R 4 7145.92753 7145.92787 -0.34 R 5 7146.63820 7146.63775 0.45 R 6 7147.33101 7147.33100 0.01 R 7 7148.00784 7148.00764 0.21 R 8 7148.66769 7148.66767 0.02 R 9 7149.31097 7149.31113 -0.16 R 10 7149.93787 7149.93801 -0.14 R 11 7150.54825 7150.54835 -0.10 R 12 7151.14201 7151.14216 -0.15 R 13 7151.71935 7151.71947 -0.12 R 14 7152.28013 7152.28031 -0.18 R 15 7152.82433 7152.82470 -0.37 R 16 7153.35277 7153.35269 0.08 R 17 7153.86428 7153.86431 -0.03 R 18 7154.35946 7154.35960 -0.14 R 19 7154.83884 7154.83860 0.24 R 20 7155.30145 7155.30136 0.09 R 21 7155.74823 7155.74794 0.29 R 22 7156.17876 7156.17838 0.38 R 23 7156.59267 7156.59275 -0.08 R 24 7156.99145 7156.99112 0.33 R 25 7157.37431 7157.37354 0.77 R 26 7157.74029 7157.74010 0.19 R 27 7158.09110 7158.09088 0.22 R 28 7158.42650 7158.42595 0.55 R 29 7158.74572 7158.74542 0.31 R 30 7159.04916 7159.04936 -0.20 R 31 7159.33754 7159.33789 -0.35 R 32 7159.61123 7159.61112 0.11 R 33 7159.86826 7159.86916 -0.90 R 34 7160.11221 7160.11212 0.09 R 35 7160.34041 7160.34015 0.26 R 36 7160.55851 7160.55338 5.13 # R 37 7160.77085 7160.75195 18.90 # R 38 7161.01532 7160.93602 79.30 # R 39 7161.01532 7161.10574 -90.42 # R 41 7161.34778 7161.40285 -55.07 # R 42 7161.47231 7161.53061 -58.30 # R 43 7161.58534 7161.64477 -59.43 # R 45 7161.75769 7161.83314 -75.45 # R 46 7161.81642 7161.90779 -91.37 # 6000e<--- 0000e band centerd at 7394.27cm-1 line obs calc obs-calc P 35 7358.68841 7358.68753 0.88 P 34 7359.92033 7359.91838 1.95 P 33 7361.13396 7361.13600 -2.04 P 32 7362.33949 7362.34046 -0.97 P 31 7363.53223 7363.53183 0.40 P 30 7364.70617 7364.71020 -4.03 * P 29 7365.87780 7365.87563 2.17 P 28 7367.02792 7367.02819 -0.28 P 27 7368.16528 7368.16795 -2.67 ? P 26 7369.29514 7369.29497 0.17 P 25 7370.40412 7370.40931 -5.19 ? P 24 7371.51269 7371.51102 1.67 P 23 7372.59956 7372.60017 -0.61 P 22 7373.67756 7373.67680 0.75 P 21 7374.73851 7374.74098 -2.46 P 20 7375.79310 7375.79273 0.37 P 19 7376.83211 7376.83212 -0.01 P 18 7377.85911 7377.85918 -0.07 P 17 7378.87519 7378.87395 1.24 P 16 7379.87480 7379.87648 -1.69 P 15 7380.86765 7380.86680 0.85 P 14 7381.84530 7381.84493 0.37 P 13 7382.81176 7382.81092 0.84 P 12 7383.76572 7383.76478 0.94 P 11 7384.70664 7384.70655 0.08 P 10 7385.63325 7385.63625 -3.00 * P 9 7386.55263 7386.55390 -1.27 P 8 7387.46047 7387.45952 0.95 P 7 7388.35374 7388.35312 0.62 P 6 7389.22931 7389.23471 -5.40 ? P 4 7390.95697 7390.96193 -4.96 ? P 3 7391.80907 7391.80757 1.50 P 2 7392.64533 7392.64124 4.09 * R 0 7395.07078 7395.07038 0.40 ? R 1 7395.85160 7395.85613 -4.53 * R 2 7396.63024 7396.62988 0.36 R 3 7397.39066 7397.39163 -0.97 R 4 7398.13976 7398.14136 -1.60 R 5 7398.87815 7398.87906 -0.90 R 6 7399.60449 7399.60469 -0.21 R 7 7400.31544 7400.31826 -2.82 ? R 8 7401.02046 7401.01972 0.74 R 9 7401.70694 7401.70906 -2.11 R 10 7402.38622 7402.38624 -0.02 R 11 7403.05050 7403.05124 -0.73 R 12 7403.70467 7403.70401 0.65 R 13 7404.34701 7404.34454 2.47 * R 14 7404.97239 7404.97277 -0.38 R 15 7405.58944 7405.58866 0.78 R 16 7406.19349 7406.19218 1.31 R 17 7406.78199 7406.78327 -1.28 R 18 7407.36428 7407.36190 2.38 R 19 7407.92605 7407.92799 -1.95 R 20 7408.48240 7408.48152 0.89 R 21 7409.02277 7409.02241 0.36 R 22 7409.55041 7409.55061 -0.20 R 23 7410.06479 7410.06605 -1.26 R 24 7410.56994 7410.56869 1.25 R 25 7411.05687 7411.05844 -1.57 R 26 7411.53609 7411.53524 0.84 R 27 7411.99762 7411.99903 -1.41 R 28 7412.44966 7412.44972 -0.06 R 29 7412.88653 7412.88724 -0.71 R 30 7413.31290 7413.31152 1.38 R 31 7413.72172 7413.72246 -0.74 R 32 7414.11652 7414.12000 -3.48 ? R 33 7414.50047 7414.50404 -3.56 ? R 34 7414.87307 7414.87449 -1.42 R 35 7415.23489 7415.23126 3.63 ? R 36 7415.57857 7415.57426 4.31 ? R 37 7415.90665 7415.90340 3.24 ? R 38 7416.22261 7416.21857 4.04 ? R 39 7416.51924 7416.51968 -0.44 R 40 7416.81166 7416.80661 5.05 ? R 41 7417.07992 7417.07927 0.66 R 42 7417.33068 7417.33754 -6.85 ? 6000e<--- 0000e band centerd at 7482.86cm-1 line obs calc obs-calc P 38 7441.84298 7441.84225 0.74 ? P 37 7443.18419 7443.18299 1.20 ? P 36 7444.50980 7444.51023 -0.43 ? P 35 7445.82248 7445.82390 -1.42 ? P 34 7447.12052 7447.12394 -3.42 ? P 33 7448.40540 7448.41028 -4.88 ? P 32 7449.67933 7449.68286 -3.53 * P 31 7450.93548 7450.94161 -6.13 * P 30 7452.18384 7452.18648 -2.64 P 29 7453.41705 7453.41742 -0.37 P 28 7454.63371 7454.63436 -0.65 P 27 7455.83870 7455.83725 1.45 P 26 7457.02615 7457.02604 0.11 P 25 7458.20199 7458.20068 1.31 P 24 7459.36198 7459.36113 0.85 P 23 7460.50482 7460.50732 -2.50 P 22 7461.64144 7461.63923 2.21 P 21 7462.75837 7462.75680 1.57 P 20 7463.86094 7463.86000 0.94 P 19 7464.94782 7464.94878 -0.96 P 18 7466.02243 7466.02311 -0.68 P 17 7467.08385 7467.08295 0.90 P 16 7468.12984 7468.12827 1.57 P 15 7469.15908 7469.15903 0.05 P 14 7470.17419 7470.17520 -1.01 P 13 7471.17796 7471.17676 1.20 P 12 7472.16382 7472.16367 0.15 P 11 7473.13484 7473.13591 -1.07 P 10 7474.09040 7474.09346 -3.06 ? P 9 7475.03641 7475.03630 0.11 P 8 7475.96336 7475.96440 -1.04 P 7 7476.87716 7476.87775 -0.59 P 6 7477.77479 7477.77633 -1.54 P 5 7478.66027 7478.66012 0.15 P 4 7479.52701 7479.52912 -2.11 P 3 7480.38743 7480.38331 4.12 ? P 2 7481.21863 7481.22268 -4.05 ? R 0 7483.65003 7483.65182 -1.80 R 1 7484.43056 7484.43187 -1.31 R 2 7485.19663 7485.19707 -0.44 R 3 7485.94903 7485.94744 1.59 R 4 7486.68437 7486.68298 1.39 R 5 7487.40162 7487.40369 -2.07 R 6 7488.10952 7488.10958 -0.06 R 7 7488.79931 7488.80066 -1.35 R 8 7489.47689 7489.47693 -0.04 R 9 7490.13492 7490.13842 -3.50 ? R 10 7490.78644 7490.78512 1.32 R 11 7491.41827 7491.41708 1.20 R 12 7492.03407 7492.03428 -0.21 R 13 7492.63611 7492.63677 -0.66 R 14 7493.22510 7493.22455 0.55 R 15 7493.79898 7493.79766 1.32 R 16 7494.35810 7494.35611 1.99 R 17 7494.90108 7494.89994 1.14 R 18 7495.42940 7495.42916 0.24 R 19 7495.94637 7495.94382 2.55 R 20 7496.44534 7496.44394 1.40 R 21 7496.93087 7496.92956 1.31 R 22 7497.40230 7497.40071 1.59 R 23 7497.85675 7497.85743 -0.68 R 24 7498.30019 7498.29976 0.43 R 25 7498.72645 7498.72774 -1.29 R 26 7499.14233 7499.14141 0.92 R 27 7499.53871 7499.54081 -2.10 R 28 7499.92405 7499.92600 -1.95 R 29 7500.29078 7500.29702 -6.24 ? R 30 7500.65214 7500.65392 -1.78 R 31 7500.99675 7500.99674 0.01 R 32 7501.32342 7501.32556 -2.14 ? R 33 7501.63895 7501.64041 -1.46 R 34 7501.93402 7501.94135 -7.33 ? R 35 7502.22655 7502.22845 -1.90 R 36 7502.49587 7502.50176 -5.89 ? R 37 7502.75568 7502.76134 -5.66 * R 38 7503.00767 7503.00726 0.41 R 39 7503.23944 7503.23959 -0.15 R 40 7503.46505 7503.45838 6.67 ? R 41 7503.66516 7503.66372 1.44 R 42 7503.85671 7503.85566 1.05 0203e<--- 0000e band centerd at 7592.49cm-1 line obs calc obs-calc P 48 7533.06104 7533.06661 -5.57 ? P 47 7534.74928 7534.74273 6.55 ? P 46 7536.40479 7536.39954 5.25 ? P 45 7538.03547 7538.03709 -1.62 ? P 44 7539.65614 7539.65544 0.70 P 43 7541.24586 7541.25465 -8.79 * P 42 7542.83687 7542.83478 2.09 P 41 7544.39574 7544.39588 -0.14 P 40 7545.94109 7545.93800 3.09 ? P 39 7547.46924 7547.46119 8.05 ? P 38 7548.96162 7548.96550 -3.88 ? P 37 7550.45258 7550.45098 1.60 P 36 7551.91541 7551.91768 -2.27 P 35 7553.36082 7553.36564 -4.82 ? P 34 7554.79234 7554.79490 -2.56 P 33 7556.20315 7556.20551 -2.36 P 32 7557.59300 7557.59751 -4.51 * P 31 7558.97214 7558.97093 1.21 P 30 7560.32198 7560.32582 -3.84 ? P 29 7561.66051 7561.66221 -1.70 P 28 7562.97986 7562.98014 -0.28 P 27 7564.28085 7564.27963 1.22 P 26 7565.56324 7565.56074 2.50 P 25 7566.82350 7566.82347 0.03 P 24 7568.06858 7568.06787 0.71 P 23 7569.29423 7569.29396 0.27 P 22 7570.50235 7570.50177 0.58 P 21 7571.69329 7571.69133 1.96 P 20 7572.86221 7572.86265 -0.44 P 19 7574.01642 7574.01577 0.65 P 18 7575.14838 7575.15070 -2.32 P 17 7576.26881 7576.26747 1.35 P 16 7577.36570 7577.36608 -0.38 P 15 7578.44493 7578.44657 -1.64 P 14 7579.51004 7579.50894 1.10 P 13 7580.55372 7580.55321 0.51 P 12 7581.57846 7581.57940 -0.94 P 11 7582.58742 7582.58751 -0.09 P 10 7583.58026 7583.57756 2.70 P 9 7584.54802 7584.54956 -1.54 P 8 7585.50625 7585.50351 2.74 P 7 7586.44071 7586.43942 1.29 P 6 7587.35986 7587.35730 2.56 P 5 7588.25489 7588.25715 -2.26 P 4 7589.13838 7589.13897 -0.59 P 3 7590.00115 7590.00277 -1.62 P 2 7590.85180 7590.84854 3.26 ? R 1 7594.05089 7594.05132 -0.43 R 2 7594.80843 7594.80692 1.51 R 3 7595.54173 7595.54447 -2.74 R 4 7596.26667 7596.26395 2.72 R 5 7596.96313 7596.96536 -2.23 R 6 7597.64758 7597.64869 -1.11 R 7 7598.31497 7598.31392 1.06 R 8 7598.96163 7598.96103 0.60 R 9 7599.58770 7599.59002 -2.32 R 10 7600.20094 7600.20086 0.08 R 11 7600.79229 7600.79353 -1.24 R 12 7601.36857 7601.36802 0.55 R 13 7601.92225 7601.92431 -2.06 R 14 7602.46146 7602.46237 -0.91 R 15 7602.98348 7602.98217 1.31 R 16 7603.48349 7603.48370 -0.21 R 17 7603.96654 7603.96693 -0.39 R 18 7604.43183 7604.43182 0.01 R 19 7604.87922 7604.87835 0.87 R 20 7605.30708 7605.30648 0.60 R 21 7605.71481 7605.71620 -1.39 R 22 7606.10712 7606.10745 -0.34 R 23 7606.48059 7606.48022 0.37 R 24 7606.83088 7606.83445 -3.57 ? R 25 7607.17175 7607.17012 1.63 R 26 7607.48944 7607.48719 2.25 R 27 7607.78523 7607.78561 -0.38 R 28 7608.06619 7608.06534 0.85 R 29 7608.32314 7608.32634 -3.20 ? R 30 7608.56537 7608.56857 -3.20 ? R 31 7608.79101 7608.79197 -0.97 R 32 7608.99794 7608.99652 1.42 R 33 7609.18391 7609.18214 1.77 R 34 7609.34634 7609.34880 -2.46 R 35 7609.49418 7609.49644 -2.26 R 36 7609.62907 7609.62501 4.06 ? R 37 7609.73206 7609.73446 -2.40 R 38 7609.82634 7609.82473 1.61 R 39 7609.90544 7609.89576 9.68 ? R 40 7609.95370 7609.94750 6.20 ? R 41 7609.98689 7609.97988 7.01 ? R 42 7609.98689 7609.99284 -5.95 ? R 43 7609.98689 7609.98633 0.56 ? R 44 7609.95370 7609.96027 -6.57 ? R 45 7609.90544 7609.91460 -9.16 ? 1113e<--- 0110e band centerd at 7667.81cm-1 line obs calc obs-calc P 37 7622.50664 7622.50593 0.72 P 36 7624.14179 7624.14284 -1.05 P 35 7625.75057 7625.75698 -6.41 ? P 34 7627.35336 7627.34832 5.04 ? P 33 7628.92530 7628.91686 8.44 ? P 32 7630.47170 7630.46258 9.12 ? P 31 7631.99291 7631.98547 7.44 ? P 30 7633.49129 7633.48552 5.77 ? P 29 7634.96801 7634.96270 5.31 ? P 28 7636.42048 7636.41702 3.46 ? P 27 7637.85071 7637.84845 2.26 ? P 26 7639.25622 7639.25699 -0.77 ? P 25 7640.64124 7640.64262 -1.38 ? P 24 7642.00520 7642.00533 -0.13 ? P 23 7643.34327 7643.34512 -1.85 ? P 22 7644.65838 7644.66196 -3.59 ? P 21 7645.95289 7645.95586 -2.97 ? P 20 7647.22186 7647.22680 -4.94 ? P 19 7648.47012 7648.47477 -4.65 ? P 18 7649.69436 7649.69976 -5.40 ? P 17 7650.89565 7650.90176 -6.11 ? P 16 7652.07293 7652.08076 -7.83 ? P 15 7653.23056 7653.23676 -6.20 ? P 14 7654.36264 7654.36975 -7.11 ? P 13 7655.47259 7655.47971 -7.12 ? P 12 7656.55912 7656.56664 -7.52 ? P 11 7657.62246 7657.63054 -8.08 ? P 10 7658.66156 7658.67139 -9.83 ? P 9 7659.68099 7659.68919 -8.20 ? P 8 7660.67583 7660.68393 -8.10 ? P 7 7661.65042 7661.65560 -5.18 ? P 6 7662.59571 7662.60421 -8.50 ? P 5 7663.52652 7663.52974 -3.22 ? P 4 7664.42731 7664.43219 -4.88 ? P 3 7665.30621 7665.31155 -5.34 ? P 2 7666.16121 7666.16782 -6.61 ? R 1 7669.36360 7669.36190 1.70 ? R 2 7670.10396 7670.10265 1.31 ? R 3 7670.81654 7670.82029 -3.75 ? R 4 7671.51806 7671.51480 3.26 ? R 5 7672.18909 7672.18620 2.89 ? R 6 7672.83635 7672.83448 1.87 ? R 7 7673.46395 7673.45963 4.32 ? R 8 7674.06518 7674.06166 3.52 ? R 9 7674.64735 7674.64056 6.79 ? R 11 7675.72940 7675.72897 0.43 R 12 7676.24024 7676.23848 1.76 R 13 7676.72118 7676.72487 -3.69 ? R 14 7677.18564 7677.18812 -2.48 R 15 7677.62892 7677.62825 0.67 R 16 7678.04312 7678.04525 -2.13 R 17 7678.43990 7678.43912 0.79 R 18 7678.81079 7678.80986 0.93 R 19 7679.14778 7679.15748 -9.70 ? R 20 7679.48053 7679.48198 -1.45 R 21 7679.78350 7679.78335 0.15 R 22 7680.06340 7680.06161 1.79 R 23 7680.31705 7680.31675 0.30 R 25 7680.75597 7680.75771 -1.74 R 26 7680.94053 7680.94352 -2.99 ? R 27 7681.10756 7681.10624 1.32 R 28 7681.24998 7681.24586 4.12 ? R 29 7681.35568 7681.36238 -6.70 ? R 30 7681.46373 7681.45582 7.91 ? R 31 7681.53153 7681.52618 5.36 ? R 32 7681.56943 7681.57345 -4.02 ? R 33 7681.59756 7681.59766 -0.10 ? R 34 7681.59756 7681.59880 -1.24 ? R 35 7681.56943 7681.57688 -7.45 ? R 36 7681.53153 7681.53190 -0.38 ? R 37 7681.46373 7681.46389 -0.16 ? 1113f<--- 0110f band centerd at 7667.81cm-1 line obs calc obs-calc P 37 7622.53760 7622.53444 3.16 ? P 36 7624.17428 7624.16825 6.03 ? P 35 7625.78083 7625.77942 1.41 ? P 33 7628.92530 7628.93374 -8.44 ? P 32 7630.47170 7630.47687 -5.17 ? P 31 7631.99291 7631.99729 -4.38 ? P 30 7633.49129 7633.49499 -3.70 ? P 29 7634.96801 7634.96997 -1.95 ? P 28 7636.42048 7636.42219 -1.71 ? P 27 7637.85071 7637.85167 -0.95 ? P 26 7639.25622 7639.25837 -2.15 ? P 25 7640.64125 7640.64230 -1.05 ? P 24 7642.00521 7642.00343 1.78 ? P 23 7643.34327 7643.34177 1.51 ? P 22 7644.65838 7644.65729 1.10 ? P 21 7645.95290 7645.94999 2.91 ? P 20 7647.22187 7647.21986 2.01 ? P 19 7648.47012 7648.46688 3.24 ? P 18 7649.69437 7649.69106 3.31 ? P 17 7650.89566 7650.89237 3.28 ? P 16 7652.07294 7652.07082 2.12 ? P 15 7653.23056 7653.22639 4.17 ? P 14 7654.36264 7654.35907 3.57 ? P 13 7655.47260 7655.46885 3.74 ? P 12 7656.55912 7656.55574 3.38 ? P 11 7657.62247 7657.61971 2.75 ? P 10 7658.66156 7658.66077 0.79 ? P 9 7659.68100 7659.67891 2.09 ? P 8 7660.67584 7660.67411 1.72 ? P 7 7661.65043 7661.64638 4.05 ? P 6 7662.59571 7662.59571 0.01 ? P 5 7663.52652 7663.52209 4.43 ? P 4 7664.42731 7664.42551 1.80 ? P 3 7665.30621 7665.30598 0.23 ? P 2 7666.16122 7666.16348 -2.26 ? R 1 7669.36360 7669.36377 -0.16 ? R 2 7670.10396 7670.10639 -2.42 ? R 3 7670.81654 7670.82602 -9.48 ? R 4 7671.51806 7671.52267 -4.60 ? R 5 7672.18910 7672.19632 -7.22 ? R 6 7672.83635 7672.84698 -10.63 ? R 7 7673.46395 7673.47464 -10.69 ? R 8 7674.06519 7674.07930 -14.12 ? R 9 7674.64735 7674.66097 -13.61 ? R 10 7675.21857 7675.21963 -1.06 ? R 11 7675.75672 7675.75529 1.43 R 12 7676.27073 7676.26795 2.78 R 13 7676.75556 7676.75761 -2.05 R 14 7677.22272 7677.22427 -1.54 R 15 7677.66682 7677.66792 -1.09 R 16 7678.08879 7678.08857 0.23 R 17 7678.48393 7678.48622 -2.29 R 18 7678.86188 7678.86087 1.00 R 19 7679.20428 7679.21253 -8.25 ? R 20 7679.54256 7679.54119 1.38 R 21 7679.84648 7679.84685 -0.37 R 22 7680.12967 7680.12952 0.15 R 23 7680.38815 7680.38920 -1.05 R 24 7680.62627 7680.62590 0.37 R 25 7680.84108 7680.83961 1.46 R 26 7681.03093 7681.03035 0.59 R 27 7681.20196 7681.19810 3.86 ? R 29 7681.46373 7681.46471 -0.97 R 30 7681.56943 7681.56356 5.87 ? R 37 7681.62970 7681.61304 16.66 ? R 36 7681.68808 7681.67477 13.31 ? R 32 7681.68808 7681.69241 -4.33 ? R 35 7681.71986 7681.71358 6.28 ? R 33 7681.71986 7681.72240 -2.54 ? 1003e<--- 0000e band centerd at 7702.50cm-1 line obs calc obs-calc P 55 7623.23818 7623.23576 2.42 ? P 54 7625.30978 7625.30458 5.19 ? P 53 7627.35336 7627.35032 3.04 * P 52 7629.37364 7629.37296 0.68 P 51 7631.37450 7631.37250 2.00 P 50 7633.34769 7633.34893 -1.24 P 49 7635.30241 7635.30223 0.18 P 48 7637.23265 7637.23241 0.24 P 47 7639.14063 7639.13944 1.20 P 46 7641.02485 7641.02332 1.53 P 45 7642.88328 7642.88403 -0.75 P 44 7644.72100 7644.72158 -0.58 P 43 7646.53518 7646.53594 -0.77 P 42 7648.32582 7648.32712 -1.30 P 41 7650.09621 7650.09509 1.12 P 40 7651.84000 7651.83985 0.15 P 39 7653.56213 7653.56140 0.74 P 38 7655.25920 7655.25971 -0.51 P 37 7656.93590 7656.93479 1.11 P 36 7658.58505 7658.58661 -1.56 P 35 7660.21408 7660.21518 -1.10 P 34 7661.82039 7661.82049 -0.09 P 33 7663.40246 7663.40252 -0.06 P 32 7664.96040 7664.96126 -0.87 P 31 7666.49573 7666.49671 -0.98 P 30 7668.00965 7668.00886 0.79 P 29 7669.49790 7669.49770 0.20 P 28 7670.96415 7670.96322 0.92 P 27 7672.40591 7672.40542 0.49 P 26 7673.82531 7673.82427 1.03 P 25 7675.21857 7675.21979 -1.22 P 24 7676.59136 7676.59195 -0.59 P 23 7677.94108 7677.94076 0.32 P 22 7679.26666 7679.26619 0.47 P 21 7680.56683 7680.56825 -1.43 P 20 7681.84592 7681.84693 -1.01 P 19 7683.10253 7683.10222 0.31 P 18 7684.33313 7684.33412 -0.98 P 17 7685.54278 7685.54260 0.18 P 16 7686.72700 7686.72768 -0.68 P 15 7687.88839 7687.88935 -0.95 P 14 7689.02848 7689.02758 0.90 P 13 7690.14349 7690.14239 1.10 P 12 7691.23297 7691.23376 -0.80 P 11 7692.30090 7692.30169 -0.79 P 10 7693.34611 7693.34617 -0.06 P 9 7694.36626 7694.36720 -0.94 P 8 7695.36451 7695.36477 -0.26 P 7 7696.33804 7696.33887 -0.83 P 6 7697.28839 7697.28951 -1.12 P 5 7698.21790 7698.21666 1.24 P 4 7699.12211 7699.12034 1.76 P 3 7700.00018 7700.00054 -0.36 P 2 7700.85695 7700.85724 -0.29 P 1 7701.68947 7701.69046 -0.98 R 0 7703.28519 7703.28639 -1.19 R 1 7704.05004 7704.04909 0.94 R 2 7704.78887 7704.78830 0.57 R 3 7705.50321 7705.50398 -0.77 R 4 7706.19532 7706.19616 -0.84 R 5 7706.86623 7706.86481 1.42 R 6 7707.51066 7707.50995 0.72 R 7 7708.13250 7708.13156 0.94 R 8 7708.73008 7708.72964 0.44 R 9 7709.30554 7709.30420 1.34 R 10 7709.85451 7709.85522 -0.71 R 11 7710.38148 7710.38271 -1.24 R 12 7710.88772 7710.88667 1.06 R 13 7711.36784 7711.36709 0.75 R 14 7711.82465 7711.82397 0.68 R 15 7712.25863 7712.25731 1.31 R 16 7712.66788 7712.66712 0.77 R 17 7713.05360 7713.05338 0.23 R 18 7713.41695 7713.41610 0.86 R 19 7713.75500 7713.75527 -0.27 R 20 7714.07057 7714.07090 -0.34 R 21 7714.36247 7714.36299 -0.52 R 22 7714.63025 7714.63154 -1.28 R 23 7714.87684 7714.87654 0.31 R 24 7715.09777 7715.09799 -0.22 R 25 7715.29446 7715.29590 -1.45 R 26 7715.47078 7715.47027 0.51 R 27 7715.62203 7715.62110 0.93 R 28 7715.74597 7715.74838 -2.41 ? R 29 7715.84649 7715.85212 -5.63 ? R 30 7715.92818 7715.93232 -4.14 ? R 31 7715.98515 7715.98898 -3.83 ? R 32 7716.02317 7716.02210 1.06 R 33 7716.02317 7716.03169 -8.52 ? R 34 7716.02317 7716.01773 5.43 ? R 35 7715.98515 7715.98024 4.90 ? R 36 7715.92818 7715.91922 8.96 ? R 40 7715.43935 7715.43983 -0.48 R 41 7715.25738 7715.26117 -3.79 ? R 42 7715.06023 7715.05899 1.24 R 43 7714.83435 7714.83328 1.07 R 44 7714.58859 7714.58405 4.53 ? R 45 7714.31692 7714.31131 5.61 ? R 46 7714.00701 7714.01506 -8.05 ? R 47 7713.69097 7713.69529 -4.32 ? R 48 7713.35163 7713.35201 -0.38 R 49 7712.98333 7712.98522 -1.89 R 50 7712.60150 7712.59493 6.56 ? R 51 7712.17988 7712.18114 -1.26 R 53 7711.28321 7711.28306 0.15 3002e<--- 0000e band centerd at 7918.59cm-1 line obs calc obs-calc P 39 7873.39704 7873.39845 -1.41 P 38 7874.91155 7874.91050 1.06 P 37 7876.40074 7876.40407 -3.33 ? P 36 7877.88099 7877.87910 1.89 ? P 35 7879.33935 7879.33552 3.83 ? P 34 7880.77158 7880.77328 -1.70 P 33 7882.19310 7882.19232 0.78 P 32 7883.59413 7883.59262 1.51 P 31 7884.97363 7884.97416 -0.53 P 30 7886.33712 7886.33691 0.21 P 29 7887.67871 7887.68087 -2.16 P 28 7889.00606 7889.00605 0.01 P 27 7890.31246 7890.31244 0.02 P 26 7891.59697 7891.60006 -3.09 ? P 25 7892.86795 7892.86893 -0.98 P 24 7894.11950 7894.11906 0.44 P 23 7895.34833 7895.35049 -2.16 P 22 7896.56316 7896.56324 -0.08 P 21 7897.75762 7897.75735 0.27 P 20 7898.93290 7898.93284 0.06 P 19 7900.09135 7900.08975 1.60 P 18 7901.22590 7901.22811 -2.21 P 17 7902.35045 7902.34798 2.47 P 16 7903.45193 7903.44937 2.56 P 15 7904.53434 7904.53233 2.01 P 14 7905.59533 7905.59689 -1.56 P 13 7906.64442 7906.64309 1.33 P 12 7907.67034 7907.67097 -0.63 P 11 7908.67942 7908.68055 -1.13 P 10 7909.67131 7909.67186 -0.55 P 9 7910.64332 7910.64493 -1.61 P 8 7911.60072 7911.59980 0.92 P 7 7912.53600 7912.53647 -0.47 P 6 7913.45704 7913.45497 2.07 P 5 7914.35430 7914.35532 -1.02 P 4 7915.23179 7915.23753 -5.74 ? P 3 7916.09538 7916.10161 -6.23 ? P 2 7916.94756 7916.94756 0.00 R 1 7920.14536 7920.15016 -4.80 ? R 2 7920.90031 7920.90548 -5.17 ? R 3 7921.63491 7921.64264 -7.73 ? R 4 7922.36173 7922.36162 0.11 R 5 7923.05890 7923.06241 -3.51 ? R 6 7923.74605 7923.74497 1.08 R 7 7924.40779 7924.40929 -1.50 R 8 7925.05516 7925.05533 -0.17 R 9 7925.68347 7925.68305 0.42 R 10 7926.29294 7926.29243 0.52 R 11 7926.88076 7926.88341 -2.65 R 12 7927.45445 7927.45598 -1.53 R 13 7928.01178 7928.01007 1.71 R 14 7928.54828 7928.54565 2.63 R 15 7929.06265 7929.06268 -0.03 R 16 7929.56065 7929.56111 -0.46 R 17 7930.04218 7930.04090 1.28 R 18 7930.49911 7930.50200 -2.89 R 19 7930.94274 7930.94436 -1.62 R 20 7931.36800 7931.36795 0.05 R 21 7931.77644 7931.77273 3.71 ? R 22 7932.15721 7932.15865 -1.44 R 23 7932.52751 7932.52568 1.83 R 24 7932.87521 7932.87378 1.43 R 25 7933.20396 7933.20293 1.03 R 26 7933.51128 7933.51310 -1.82 R 27 7933.80472 7933.80427 0.45 R 28 7934.07791 7934.07643 1.48 R 29 7934.32839 7934.32957 -1.18 R 30 7934.56556 7934.56368 1.88 R 31 7934.77873 7934.77879 -0.06 R 32 7934.97517 7934.97489 0.28 R 33 7935.15703 7935.15202 5.01 ? R 34 7935.30486 7935.31022 -5.36 ? R 35 7935.44999 7935.44953 0.46 R 36 7935.56735 7935.57001 -2.66 R 37 7935.67399 7935.67173 2.26 R 38 7935.74684 7935.75477 -7.93 ? R 39 7935.81405 7935.81924 -5.20 ? R 40 7935.87161 7935.86526 6.35 ? 3002e<--- 0000e band centerd at 7999.43cm-1 line obs calc obs-calc P 40 7950.04829 7950.04832 -0.03 P 39 7951.70392 7951.70122 2.70 ? P 38 7953.33483 7953.33313 1.70 P 37 7954.94809 7954.94400 4.09 ? P 36 7956.53251 7956.53380 -1.29 P 35 7958.10162 7958.10247 -0.85 P 34 7959.64955 7959.64998 -0.43 P 33 7961.17559 7961.17627 -0.68 P 32 7962.67997 7962.68132 -1.35 P 31 7964.16729 7964.16507 2.23 ? P 30 7965.62764 7965.62748 0.16 P 29 7967.06658 7967.06853 -1.95 ? P 28 7968.48951 7968.48817 1.34 P 27 7969.88537 7969.88636 -0.99 P 26 7971.26439 7971.26308 1.31 P 25 7972.61740 7972.61829 -0.89 P 24 7973.95064 7973.95194 -1.30 P 23 7975.26469 7975.26403 0.66 P 22 7976.55450 7976.55450 0.00 P 21 7977.82288 7977.82334 -0.46 P 20 7979.06961 7979.07051 -0.90 P 19 7980.29479 7980.29599 -1.20 P 18 7981.49926 7981.49976 -0.50 P 17 7982.68360 7982.68178 1.82 P 16 7983.84252 7983.84203 0.49 P 15 7984.97955 7984.98050 -0.95 P 14 7986.09856 7986.09715 1.41 P 13 7987.19110 7987.19198 -0.88 P 12 7988.26468 7988.26495 -0.27 P 11 7989.31625 7989.31606 0.19 P 10 7990.34569 7990.34528 0.41 P 9 7991.35171 7991.35260 -0.90 P 8 7992.33937 7992.33801 1.36 P 7 7993.30290 7993.30150 1.41 P 6 7994.24336 7994.24304 0.32 P 5 7995.16239 7995.16263 -0.24 P 4 7996.05907 7996.06026 -1.19 P 3 7996.93384 7996.93592 -2.08 P 2 7997.78626 7997.78961 -3.35 ? R 0 8000.21486 8000.21875 -3.89 ? R 1 8000.99253 8000.98448 8.05 ? R 2 8001.72524 8001.72821 -2.97 ? R 3 8002.45042 8002.44995 0.47 R 4 8003.14817 8003.14969 -1.52 R 5 8003.82673 8003.82743 -0.71 R 6 8004.48341 8004.48319 0.22 R 7 8005.11807 8005.11696 1.11 R 8 8005.73048 8005.72875 1.73 R 9 8006.32136 8006.31856 2.80 ? R 10 8006.88564 8006.88641 -0.77 R 11 8007.43331 8007.43230 1.01 R 12 8007.95557 8007.95624 -0.67 R 13 8008.46052 8008.45824 2.28 ? R 14 8008.93923 8008.93832 0.91 R 15 8009.39757 8009.39649 1.08 R 16 8009.83343 8009.83276 0.67 R 17 8010.24692 8010.24715 -0.23 R 18 8010.64005 8010.63968 0.37 R 19 8011.00941 8011.01036 -0.95 R 20 8011.35817 8011.35921 -1.04 R 21 8011.68633 8011.68626 0.07 R 22 8011.99107 8011.99153 -0.46 R 23 8012.27403 8012.27503 -1.00 R 24 8012.53368 8012.53680 -3.12 ? R 25 8012.77415 8012.77685 -2.70 ? R 26 8012.99650 8012.99522 1.28 R 27 8013.19200 8013.19193 0.08 R 28 8013.36997 8013.36700 2.97 ? R 29 8013.52193 8013.52047 1.46 R 30 8013.65305 8013.65238 0.67 R 31 8013.76440 8013.76274 1.66 R 32 8013.85433 8013.85159 2.74 ? R 33 8013.92283 8013.91898 3.85 ? R 35 8013.98863 8013.98946 -0.83 R 36 8013.98863 8013.99264 -4.01 ? 5001e<--- 0000e band centerd at 8292.13cm-1 line obs calc obs-calc P 28 8262.28780 8262.29197 -4.17 ? P 26 8264.92020 8264.91379 6.41 ? P 25 8266.19820 8266.19658 1.62 P 24 8267.46090 8267.46060 0.30 P 23 8268.71240 8268.70583 6.57 * P 22 8269.93590 8269.93226 3.64 * P 21 8271.13790 8271.13988 -1.98 P 20 8272.33120 8272.32865 2.55 P 19 8273.49620 8273.49859 -2.39 P 18 8274.64900 8274.64965 -0.65 P 17 8275.78050 8275.78185 -1.35 P 16 8276.89880 8276.89515 3.65 ? P 15 8277.99080 8277.98955 1.25 P 14 8279.06380 8279.06503 -1.23 P 13 8280.12330 8280.12159 1.71 P 12 8281.15890 8281.15922 -0.32 P 11 8282.17610 8282.17789 -1.79 P 10 8283.17170 8283.17761 -5.91 ? P 9 8284.15440 8284.15836 -3.96 ? P 8 8285.12000 8285.12014 -0.14 P 7 8286.06300 8286.06293 0.07 P 6 8286.99570 8286.98673 8.97 ? P 5 8287.88650 8287.89153 -5.03 ? R 3 8295.18760 8295.17885 8.75 ? R 4 8295.90190 8295.89338 8.52 ? R 5 8296.58110 8296.58887 -7.77 ? R 6 8297.26600 8297.26531 0.69 R 7 8297.92260 8297.92272 -0.12 R 8 8298.56180 8298.56108 0.72 R 9 8299.18100 8299.18039 0.61 R 10 8299.78250 8299.78067 1.83 R 11 8300.35990 8300.36191 -2.01 R 12 8300.92500 8300.92412 0.88 R 13 8301.46920 8301.46729 1.91 R 14 8301.99440 8301.99143 2.97 ? R 15 8302.49380 8302.49655 -2.75 R 16 8302.98400 8302.98265 1.35 R 17 8303.44730 8303.44974 -2.44 R 18 8303.89940 8303.89782 1.58 R 19 8304.32520 8304.32689 -1.69 R 20 8304.73750 8304.73697 0.53 R 21 8305.12910 8305.12807 1.03 R 22 8305.49960 8305.50018 -0.58 R 23 8305.85540 8305.85332 2.08 R 24 8306.18610 8306.18750 -1.40 R 25 8306.49930 8306.50273 -3.43 ? R 26 8306.80300 8306.79902 3.98 ? R 27 8307.07740 8307.07637 1.03 R 28 8307.32920 8307.33480 -5.60 ? R 31 8307.99580 8307.99669 -0.89 0004e<--- 0000e band centerd at 8628.68cm-1 line obs calc obs-calc P 44 8567.66676 8567.66587 0.89 P 43 8569.61912 8569.62828 -9.16 ? P 42 8571.56254 8571.56407 -1.53 P 41 8573.47468 8573.47321 1.47 P 40 8575.35480 8575.35569 -0.90 P 39 8577.21106 8577.21150 -0.44 P 38 8579.03527 8579.04060 -5.34 ? P 37 8580.84174 8580.84300 -1.26 P 36 8582.62052 8582.61866 1.86 P 35 8584.36660 8584.36758 -0.98 P 34 8586.09027 8586.08975 0.52 P 33 8587.78503 8587.78515 -0.13 P 32 8589.45405 8589.45378 0.27 P 31 8591.09485 8591.09563 -0.78 P 30 8592.71014 8592.71068 -0.54 P 29 8594.29633 8594.29894 -2.61 ? P 28 8595.85941 8595.86039 -0.98 P 27 8597.39569 8597.39503 0.66 P 26 8598.90307 8598.90285 0.22 P 25 8600.38091 8600.38386 -2.95 ? P 24 8601.83765 8601.83804 -0.39 P 23 8603.26437 8603.26539 -1.02 P 22 8604.66300 8604.66591 -2.91 ? P 21 8606.03820 8606.03960 -1.40 P 20 8607.38615 8607.38645 -0.30 P 19 8608.70667 8608.70646 0.21 P 18 8609.99804 8609.99963 -1.59 P 17 8611.26404 8611.26597 -1.93 P 16 8612.50485 8612.50545 -0.60 P 15 8613.71659 8613.71809 -1.50 P 14 8614.90464 8614.90389 0.75 P 13 8616.06399 8616.06283 1.16 P 12 8617.19546 8617.19493 0.53 P 11 8618.29835 8618.30017 -1.82 P 10 8619.37861 8619.37856 0.05 P 9 8620.43198 8620.43010 1.88 P 8 8621.45527 8621.45477 0.50 P 7 8622.45287 8622.45259 0.28 P 6 8623.42235 8623.42354 -1.19 P 5 8624.36745 8624.36763 -0.18 P 4 8625.28396 8625.28485 -0.89 P 3 8626.17442 8626.17519 -0.77 P 2 8627.03399 8627.03867 -4.68 ? R 0 8629.47412 8629.46781 6.31 ? R 1 8630.22393 8630.22375 0.18 R 2 8630.95393 8630.95280 1.13 R 3 8631.65533 8631.65495 0.39 R 4 8632.33151 8632.33019 1.32 R 5 8632.97588 8632.97853 -2.65 ? R 6 8633.59995 8633.59995 0.00 R 7 8634.19386 8634.19445 -0.59 R 8 8634.76234 8634.76203 0.31 R 9 8635.30299 8635.30268 0.31 R 10 8635.81745 8635.81639 1.06 R 11 8636.30171 8636.30315 -1.44 R 12 8636.76358 8636.76297 0.61 R 13 8637.19588 8637.19584 0.04 R 14 8637.60114 8637.60174 -0.60 R 15 8637.98168 8637.98067 1.01 R 16 8638.33388 8638.33263 1.25 R 17 8638.65636 8638.65762 -1.26 R 18 8638.95512 8638.95561 -0.49 R 19 8639.22567 8639.22661 -0.94 R 20 8639.47129 8639.47062 0.67 R 21 8639.68857 8639.68762 0.95 R 22 8639.87940 8639.87762 1.78 R 23 8640.04165 8640.04060 1.05 R 24 8640.17716 8640.17657 0.59 R 25 8640.28727 8640.28552 1.75 R 26 8640.36822 8640.36744 0.78 R 27 8640.43208 8640.42233 9.75 ? R 30 8640.43208 8640.42484 7.24 ? R 31 8640.36822 8640.37162 -3.40 ? 2003e<--- 0000e band centerd at 8852.52cm-1 line obs calc obs-calc P 40 8829.59505 8829.59587 -0.83 P 39 8831.43291 8831.42537 7.54 ? P 38 8833.23030 8833.22969 0.62 P 37 8835.00933 8835.00870 0.63 P 36 8836.75554 8836.76231 -6.77 ? P 35 8838.49157 8838.49040 1.18 P 34 8840.19499 8840.19288 2.11 P 33 8841.87184 8841.86967 2.17 P 32 8843.52155 8843.52068 0.87 P 31 8845.14758 8845.14585 1.73 P 30 8846.74208 8846.74511 -3.03 P 29 8848.31707 8848.31840 -1.33 P 28 8849.86273 8849.86566 -2.92 P 27 8851.38411 8851.38684 -2.74 P 26 8852.87616 8852.88191 -5.76 ? P 25 8854.35052 8854.35083 -0.30 P 24 8855.79467 8855.79355 1.12 P 23 8857.21315 8857.21005 3.11 ? P 22 8858.60258 8858.60029 2.29 P 21 8859.96791 8859.96427 3.64 ? P 20 8861.29809 8861.30194 -3.86 ? P 19 8862.61079 8862.61330 -2.52 P 18 8863.89984 8863.89833 1.51 P 17 8865.15508 8865.15701 -1.93 P 16 8866.39008 8866.38933 0.75 P 15 8867.59480 8867.59529 -0.48 P 14 8868.77372 8868.77486 -1.15 P 13 8869.92909 8869.92805 1.04 P 12 8871.05446 8871.05484 -0.38 P 11 8872.15692 8872.15524 1.69 P 10 8873.22958 8873.22922 0.36 P 9 8874.28284 8874.27680 6.04 ? P 8 8875.29634 8875.29796 -1.63 P 7 8876.29398 8876.29271 1.28 P 6 8877.25695 8877.26103 -4.08 ? P 5 8878.20336 8878.20293 0.43 P 4 8879.11729 8879.11840 -1.11 R 2 8884.78755 8884.78635 1.20 R 3 8885.49606 8885.49025 5.81 ? R 4 8886.17280 8886.16768 5.12 ? R 5 8886.82014 8886.81865 1.49 R 6 8887.44144 8887.44314 -1.70 R 7 8888.03848 8888.04116 -2.68 R 8 8888.61196 8888.61269 -0.73 R 9 8889.15688 8889.15774 -0.86 R 11 8890.16814 8890.16837 -0.22 R 12 8890.63311 8890.63395 -0.84 R 13 8891.07534 8891.07303 2.31 R 14 8891.48752 8891.48562 1.90 R 15 8891.87147 8891.87172 -0.25 R 16 8892.23352 8892.23133 2.19 R 17 8892.56327 8892.56446 -1.18 R 18 8892.87380 8892.87110 2.70 R 19 8893.14683 8893.15128 -4.45 ? R 20 8893.40564 8893.40501 0.64 R 21 8893.63334 8893.63228 1.06 R 37 8893.69842 8893.69864 -0.23 R 22 8893.83163 8893.83313 -1.50 R 36 8893.88962 8893.88920 0.42 R 23 8894.00779 8894.00757 0.22 R 35 8894.05227 8894.05416 -1.89 R 24 8894.15451 8894.15563 -1.12 R 34 8894.18747 8894.19343 -5.96 ? R 25 8894.27719 8894.27733 -0.14 R 33 8894.30634 8894.30690 -0.56 R 26 8894.37463 8894.37271 1.92 R 27 8894.44025 8894.44179 -1.54 R 29 8894.49430 8894.50126 -6.96 ? R 30 8894.49430 8894.49174 2.56 ?