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 -0.0