Terahertz Data (Wavenumber (cm^-1), Absorption (cm-1 M^-1)) wavenumber 100 150 200 250 300 (KELVIN) 0.114 -36.36048 -32.60411 -26.81245 -23.82854 2.89047 0.228 -30.18451 -26.87405 -21.34484 -19.41983 2.88075 0.342 -24.6203 -21.7164 -16.5795 -15.45719 2.86816 0.456 -19.63438 -17.09961 -12.45765 -11.91543 2.85305 0.57 -15.19329 -12.99214 -8.92056 -8.76935 2.83577 0.684 -11.26354 -9.36244 -5.90945 -5.99375 2.81665 0.798 -7.81168 -6.17899 -3.36556 -3.56341 2.79604 0.912 -4.80422 -3.41023 -1.23015 -1.45316 2.77428 1.026 -2.2077 -1.02464 0.55556 0.36222 2.75172 1.14 0.01135 1.00935 2.05031 1.90793 2.72869 1.254 1.88642 2.72325 3.31287 3.20916 2.70554 1.368 3.45096 4.14863 4.39606 4.29112 2.68262 1.482 4.73845 5.31701 5.32586 5.179 2.66026 1.596 5.78236 6.25994 6.1207 5.89802 2.63881 1.71 6.61616 7.00895 6.799 6.47335 2.61861 1.824 7.27332 7.5956 7.3792 6.93022 2.60001 1.938 7.78733 8.05142 7.87971 7.29381 2.58334 2.052 8.19163 8.40795 8.31898 7.58933 2.56892 2.166 8.51972 8.69673 8.71541 7.84197 2.55677 2.28 8.80505 8.9493 9.08744 8.07695 2.54684 2.394 9.08111 9.19721 9.45349 8.31945 2.53907 2.508 9.37639 9.46727 9.82912 8.59074 2.5334 2.622 9.6941 9.76229 10.2152 8.89198 2.52976 2.736 10.02941 10.0774 10.60797 9.21798 2.52809 2.85 10.37747 10.40776 11.00365 9.56351 2.52833 2.964 10.73346 10.74852 11.39845 9.92336 2.53042 3.078 11.09252 11.09483 11.78861 10.29232 2.53429 3.192 11.44983 11.44184 12.17035 10.66517 2.53989 3.306 11.80055 11.78469 12.53989 11.03671 2.54715 3.42 12.13983 12.11855 12.89345 11.40172 2.55601 3.534 12.46284 12.43855 13.22726 11.75499 2.56641 3.648 12.76474 12.73984 13.53755 12.0913 2.57828 3.762 13.0407 13.01758 13.82054 12.40545 2.59157 3.876 13.28587 13.26692 14.07244 12.69221 2.60622 3.99 13.49541 13.483 14.28949 12.94638 2.62215 4.104 13.6645 13.66098 14.46791 13.16274 2.63931 4.218 13.789 13.79671 14.60451 13.33682 2.65764 4.332 13.86923 13.89039 14.69972 13.4687 2.67708 4.446 13.90716 13.94387 14.75533 13.56017 2.69756 4.56 13.90475 13.95901 14.77314 13.61304 2.71902 4.674 13.864 13.93763 14.75494 13.6291 2.7414 4.788 13.78688 13.88161 14.70253 13.61015 2.76463 4.902 13.67536 13.79278 14.61771 13.558 2.78867 5.016 13.53143 13.673 14.50227 13.47444 2.81343 5.13 13.35706 13.5241 14.35802 13.36127 2.83887 5.244 13.15422 13.34796 14.18674 13.2203 2.86492 5.358 12.9249 13.1464 13.99023 13.05333 2.89152 5.472 12.67108 12.92128 13.7703 12.86215 2.9186 5.586 12.39472 12.67446 13.52873 12.64856 2.94611 5.7 12.09781 12.40777 13.26732 12.41436 2.97398 5.814 11.78233 12.12307 12.98787 12.16137 3.00215 5.928 11.45025 11.82221 12.69218 11.89136 3.03056 6.042 11.10355 11.50703 12.38204 11.60616 3.05919 6.156 10.74421 11.17939 12.05925 11.30754 3.08803 6.27 10.37421 10.84113 11.72561 10.99732 3.11707 6.384 9.99551 10.4941 11.38291 10.6773 3.14633 6.498 9.61011 10.14016 11.03295 10.34927 3.17578 6.612 9.21997 9.78115 10.67752 10.01504 3.20544 6.726 8.82708 9.41891 10.31842 9.67641 3.2353 6.84 8.43341 9.05531 9.95745 9.33517 3.26535 6.954 8.04094 8.69218 9.59641 8.99312 3.2956 7.068 7.65165 8.33138 9.23709 8.65207 3.32604 7.182 7.26751 7.97476 8.88128 8.31382 3.35667 7.296 6.8905 7.62416 8.53079 7.98017 3.38749 7.41 6.52261 7.28144 8.18741 7.65291 3.4185 7.524 6.1658 6.94844 7.85294 7.33384 3.44968 7.638 5.8219 6.62687 7.52903 7.02465 3.48105 7.752 5.49141 6.3172 7.21617 6.72579 3.51259 7.866 5.17408 6.01924 6.91417 6.43711 3.54431 7.98 4.86969 5.73278 6.62287 6.15846 3.5762 8.094 4.57799 5.45762 6.34208 5.88965 3.60826 8.208 4.29876 5.19356 6.07164 5.63055 3.64049 8.322 4.03175 4.94039 5.81136 5.38096 3.67288 8.436 3.77672 4.69791 5.56107 5.14075 3.70544 8.55 3.53345 4.46593 5.3206 4.90973 3.73816 8.664 3.30168 4.24424 5.08976 4.68776 3.77104 8.778 3.0812 4.03263 4.86839 4.47465 3.80408 8.892 2.87176 3.83091 4.65631 4.27026 3.83726 9.006 2.67312 3.63888 4.45334 4.07442 3.8706 9.12 2.48504 3.45632 4.25931 3.88695 3.90409 9.234 2.3073 3.28305 4.07405 3.70771 3.93773 9.348 2.13966 3.11885 3.89736 3.53653 3.9715 9.462 1.98187 2.96352 3.72909 3.37323 4.00543 9.576 1.8337 2.81687 3.56906 3.21767 4.03949 9.69 1.69492 2.6787 3.41708 3.06967 4.07368 9.804 1.56528 2.54878 3.27299 2.92908 4.10801 9.918 1.44456 2.42694 3.13661 2.79572 4.14248 10.032 1.33251 2.31296 3.00777 2.66944 4.17707 10.146 1.2289 2.20665 2.88628 2.55007 4.21179 10.26 1.1335 2.10779 2.77197 2.43745 4.24664 10.374 1.04606 2.0162 2.66468 2.33141 4.28161 10.488 0.96634 1.93166 2.56421 2.23179 4.3167 10.602 0.89412 1.85397 2.4704 2.13843 4.3519 10.716 0.82916 1.78294 2.38307 2.05117 4.38723 10.83 0.77121 1.71836 2.30204 1.96983 4.42266 10.944 0.72005 1.66002 2.22715 1.89426 4.45821 11.058 0.67544 1.60773 2.15821 1.8243 4.49386 11.172 0.63713 1.56129 2.09505 1.75977 4.52962 11.286 0.6049 1.52049 2.03749 1.70052 4.56548 11.4 0.5785 1.48513 1.98536 1.64638 4.60145 11.514 0.5577 1.45501 1.93848 1.59719 4.63751 11.628 0.54227 1.42992 1.89668 1.55279 4.67367 11.742 0.53196 1.40967 1.85978 1.513 4.70993 11.856 0.52654 1.39405 1.82761 1.47768 4.74627 11.97 0.52578 1.38286 1.79999 1.44665 4.7827 12.084 0.52943 1.3759 1.77674 1.41975 4.81923 12.198 0.53727 1.37296 1.75769 1.39682 4.85583 12.312 0.54905 1.37385 1.74267 1.37769 4.89252 12.426 0.56453 1.37835 1.73149 1.36221 4.92928 12.54 0.58349 1.38628 1.72399 1.3502 4.96613 12.654 0.60568 1.39743 1.71998 1.3415 5.00305 12.768 0.63087 1.41159 1.7193 1.33596 5.04004 12.882 0.65882 1.42856 1.72176 1.33339 5.0771 12.996 0.6893 1.44815 1.7272 1.33366 5.11423 13.11 0.72206 1.47015 1.73543 1.33658 5.15142 13.224 0.75688 1.49435 1.74628 1.342 5.18867 13.338 0.79351 1.52056 1.75957 1.34974 5.22599 13.452 0.83172 1.54857 1.77514 1.35966 5.26337 13.566 0.87127 1.57818 1.79279 1.37158 5.3008 13.68 0.91193 1.60919 1.81237 1.38535 5.33828 13.794 0.95345 1.6414 1.83369 1.40079 5.37582 13.908 0.99561 1.6746 1.85657 1.41775 5.41341 14.022 1.03816 1.7086 1.88085 1.43605 5.45107 14.136 1.08088 1.74319 1.90634 1.45555 5.48879 14.25 1.12351 1.77816 1.93287 1.47606 5.52659 14.364 1.16583 1.81332 1.96027 1.49744 5.56447 14.478 1.20761 1.84848 1.98836 1.51952 5.60243 14.592 1.24873 1.88351 2.01705 1.5422 5.64049 14.706 1.28919 1.91843 2.04629 1.56546 5.67864 14.82 1.32901 1.95322 2.07607 1.58927 5.71689 14.934 1.3682 1.98788 2.10636 1.61361 5.75526 15.048 1.40676 2.02241 2.13713 1.63846 5.79373 15.162 1.44471 2.05681 2.16835 1.66379 5.83232 15.276 1.48206 2.09107 2.2 1.68958 5.87104 15.39 1.51883 2.12519 2.23206 1.71579 5.90988 15.504 1.555 2.15917 2.26449 1.74242 5.94886 15.618 1.59061 2.193 2.29726 1.76943 5.98798 15.732 1.62566 2.22669 2.33036 1.7968 6.02725 15.846 1.66016 2.26021 2.36376 1.8245 6.06667 15.96 1.69412 2.29359 2.39742 1.85252 6.10625 16.074 1.72755 2.3268 2.43132 1.88082 6.14598 16.188 1.76047 2.35985 2.46544 1.90938 6.18589 16.302 1.79287 2.39274 2.49975 1.93819 6.22597 16.416 1.82478 2.42546 2.53422 1.9672 6.26623 16.53 1.85621 2.45801 2.56882 1.99641 6.30668 16.644 1.88715 2.49038 2.60353 2.02578 6.34731 16.758 1.91763 2.52258 2.63833 2.05529 6.38814 16.872 1.94765 2.55459 2.67318 2.08492 6.42917 16.986 1.97723 2.58642 2.70805 2.11465 6.47041 17.1 2.00638 2.61807 2.74293 2.14444 6.51187 17.214 2.0351 2.64952 2.77779 2.17427 6.55354 17.328 2.0634 2.68078 2.81259 2.20413 6.59543 17.442 2.0913 2.71185 2.84731 2.23398 6.63755 17.556 2.11881 2.74271 2.88193 2.2638 6.67991 17.67 2.14594 2.77337 2.91642 2.29357 6.72251 17.784 2.17269 2.80383 2.95075 2.32326 6.76535 17.898 2.19908 2.83408 2.98489 2.35285 6.80845 18.012 2.22512 2.86412 3.01883 2.38231 6.8518 18.126 2.25082 2.89394 3.05252 2.41163 6.89541 18.24 2.27619 2.92354 3.08595 2.44077 6.93929 18.354 2.30124 2.95293 3.11909 2.46971 6.98345 18.468 2.32598 2.98208 3.15191 2.49843 7.02788 18.582 2.35042 3.01102 3.18438 2.5269 7.0726 18.696 2.37457 3.03972 3.21648 2.5551 7.11761 18.81 2.39844 3.06818 3.24819 2.583 7.16291 18.924 2.42205 3.09641 3.27947 2.61059 7.20852 19.038 2.4454 3.1244 3.3103 2.63783 7.25443 19.152 2.4685 3.15215 3.34065 2.6647 7.30065 19.266 2.49136 3.17965 3.37049 2.69118 7.3472 19.38 2.514 3.20691 3.39981 2.71724 7.39406 19.494 2.53642 3.23391 3.42856 2.74286 7.44125 19.608 2.55863 3.26065 3.45674 2.76802 7.48878 19.722 2.58065 3.28714 3.4843 2.79269 7.53665 19.836 2.60249 3.31336 3.51122 2.81684 7.58486 19.95 2.62415 3.33932 3.53747 2.84045 7.63343 20.064 2.64565 3.36501 3.56304 2.8635 7.68235 20.178 2.667 3.39043 3.58789 2.88597 7.73163 20.292 2.6882 3.41558 3.61199 2.90782 7.78128 20.406 2.70927 3.44045 3.63532 2.92904 7.8313 20.52 2.73022 3.46504 3.65785 2.9496 7.8817 20.634 2.75105 3.48935 3.67956 2.96947 7.93249 20.748 2.77179 3.51336 3.70041 2.98864 7.98366 20.862 2.79243 3.53709 3.72039 3.00707 8.03523 20.976 2.81299 3.56053 3.73947 3.02475 8.08721 21.09 2.83349 3.58367 3.75761 3.04165 8.13958 21.204 2.85392 3.60651 3.77479 3.05774 8.19237 21.318 2.87431 3.62905 3.79099 3.073 8.24558 21.432 2.89465 3.65129 3.80618 3.08741 8.29921 21.546 2.91497 3.67322 3.82033 3.10094 8.35327 21.66 2.93527 3.69483 3.83341 3.11357 8.40785 21.774 2.95556 3.71613 3.84541 3.12527 8.46308 21.888 2.97586 3.73712 3.85628 3.13602 8.51908 22.002 2.99617 3.75778 3.86604 3.14581 8.57598 22.116 3.0165 3.77816 3.87473 3.1547 8.6339 22.23 3.03687 3.79825 3.88242 3.16273 8.69297 22.344 3.05728 3.81808 3.88915 3.16993 8.75332 22.458 3.07775 3.83766 3.895 3.17637 8.81508 22.572 3.09828 3.85702 3.90002 3.18209 8.87837 22.686 3.11889 3.87617 3.90427 3.18713 8.94331 22.8 3.13959 3.89513 3.90781 3.19155 9.01005 22.914 3.16038 3.91392 3.91069 3.19538 9.07869 23.028 3.18128 3.93256 3.91299 3.19869 9.14938 23.142 3.2023 3.95106 3.91474 3.2015 9.22223 23.256 3.22344 3.96944 3.91602 3.20388 9.29738 23.37 3.24473 3.98772 3.91689 3.20587 9.37494 23.484 3.26616 4.00592 3.91739 3.20752 9.45505 23.598 3.28775 4.02405 3.9176 3.20887 9.53784 23.712 3.30952 4.04214 3.91757 3.20998 9.62342 23.826 3.33146 4.0602 3.91736 3.21088 9.71193 23.94 3.35359 4.07825 3.91702 3.21163 9.8035 24.054 3.37593 4.0963 3.91663 3.21227 9.89824 24.168 3.39847 4.11439 3.91623 3.21285 9.9963 24.282 3.42124 4.13251 3.91588 3.21342 10.09779 24.396 3.44424 4.1507 3.91565 3.21403 10.20284 24.51 3.46748 4.16897 3.91559 3.21472 10.31157 24.624 3.49098 4.18733 3.91577 3.21553 10.42413 24.738 3.51474 4.20581 3.91624 3.21653 10.54062 24.852 3.53878 4.22442 3.91705 3.21775 10.66118 24.966 3.56309 4.24319 3.91828 3.21924 10.78594 25.08 3.58771 4.26212 3.91997 3.22106 10.91502 25.194 3.61263 4.28124 3.92219 3.22323 11.04855 25.308 3.63786 4.30057 3.925 3.22583 11.18665 25.422 3.66342 4.32012 3.92845 3.22888 11.32946 25.536 3.68932 4.33991 3.93261 3.23244 11.47709 25.65 3.71557 4.35995 3.93753 3.23656 11.62968 25.764 3.74217 4.38028 3.94327 3.24128 11.78736 25.878 3.76914 4.4009 3.94989 3.24665 11.95024 25.992 3.79649 4.42184 3.95745 3.25272 12.11846 26.106 3.82422 4.4431 3.96602 3.25954 12.29214 26.22 3.85236 4.46472 3.97564 3.26714 12.47142 26.334 3.88091 4.4867 3.98637 3.27559 12.65641 26.448 3.90987 4.50906 3.99829 3.28492 12.84724 26.562 3.93927 4.53183 4.01144 3.29519 13.04405 26.676 3.96911 4.55502 4.02588 3.30644 13.24695 26.79 3.9994 4.57865 4.04167 3.31872 13.45608 26.904 4.03015 4.60274 4.05888 3.33208 13.67155 27.018 4.06137 4.6273 4.07756 3.34655 13.89351 27.132 4.09307 4.65235 4.09777 3.3622 14.12207 27.246 4.12527 4.67791 4.11956 3.37907 14.35736 27.36 4.15797 4.704 4.14301 3.3972 14.59951 27.474 4.19119 4.73064 4.16816 3.41665 14.84865 27.588 4.22493 4.75784 4.19508 3.43746 15.10489 27.702 4.2592 4.78563 4.22382 3.45967 15.36838 27.816 4.29402 4.81402 4.25445 3.48334 15.63923 27.93 4.3294 4.84302 4.28702 3.50851 15.91757 28.044 4.36534 4.87266 4.32159 3.53523 16.20353 28.158 4.40186 4.90296 4.35823 3.56355 16.49724 28.272 4.43896 4.93392 4.39698 3.59351 16.79882 28.386 4.47666 4.96558 4.43791 3.62516 17.1084 28.5 4.51497 4.99795 4.48108 3.65855 17.42611 28.614 4.5539 5.03104 4.52655 3.69373 17.75207 28.728 4.59346 5.06487 4.57437 3.73074 18.08641 28.842 4.63368 5.0995 4.6246 3.76962 18.42926 28.956 4.67476 5.13508 4.67723 3.81041 18.78074 29.07 4.7169 5.17181 4.73225 3.85314 19.14098 29.184 4.76031 5.20988 4.78967 3.89781 19.51011 29.298 4.8052 5.24949 4.84946 3.94447 19.88824 29.412 4.85179 5.29082 4.91161 3.99313 20.27512 29.526 4.90028 5.33407 4.97612 4.04383 20.6696 29.64 4.95089 5.37944 5.04298 4.09657 21.07047 29.754 5.00383 5.42711 5.11218 4.1514 21.4765 29.868 5.05931 5.47728 5.1837 4.20832 21.88648 29.982 5.11754 5.53015 5.25754 4.26738 22.29917 30.096 5.17873 5.5859 5.33369 4.32859 22.71336 30.21 5.24309 5.64474 5.41214 4.39198 23.12782 30.324 5.31084 5.70684 5.49287 4.45757 23.54132 30.438 5.38219 5.77242 5.57589 4.52539 23.95265 30.552 5.45734 5.84165 5.66117 4.59546 24.36058 30.666 5.53651 5.91473 5.74871 4.6678 24.76388 30.78 5.61992 5.99187 5.8385 4.74245 25.16133 30.894 5.70776 6.07324 5.93053 4.81943 25.55171 31.008 5.80026 6.15904 6.02479 4.89876 25.9338 31.122 5.89762 6.24947 6.12127 4.98046 26.30637 31.236 6.00005 6.34472 6.21996 5.06456 26.6682 31.35 6.10778 6.44498 6.32085 5.15109 27.01806 31.464 6.221 6.55045 6.42393 5.24007 27.35473 31.578 6.33993 6.66131 6.5292 5.33153 27.67699 31.692 6.46478 6.77777 6.63663 5.42549 27.98361 31.806 6.59576 6.90001 6.74622 5.52197 28.27337 31.92 6.73309 7.02823 6.85797 5.621 28.54505 32.034 6.87697 7.16262 6.97186 5.7226 28.79742 32.148 7.02761 7.30338 7.08788 5.82681 29.02925 32.262 7.18524 7.45069 7.20602 5.93364 29.23934 32.376 7.35005 7.60476 7.32628 6.04311 29.42644 32.49 7.52226 7.76577 7.44863 6.15526 29.58934 32.604 7.70208 7.93391 7.57308 6.27011 29.72682 32.718 7.88972 8.10939 7.69962 6.38768 29.83765 32.832 8.08532 8.29232 7.82823 6.508 29.9206 32.946 8.28852 8.4823 7.9589 6.63109 29.97446 33.06 8.49878 8.67878 8.09162 6.75698 29.998 33.174 8.71555 8.88118 8.22639 6.88569 29.99 33.288 8.9383 9.08893 8.3632 7.01725 29.94988 33.402 9.16647 9.30145 8.50203 7.15168 29.8797 33.516 9.39953 9.51817 8.64287 7.28901 29.7822 33.63 9.63692 9.73853 8.78572 7.42926 29.66009 33.744 9.87812 9.96195 8.93057 7.57245 29.5161 33.858 10.12258 10.18786 9.0774 7.71862 29.35295 33.972 10.36975 10.41568 9.2262 7.86778 29.17338 34.086 10.61908 10.64484 9.37698 8.01996 28.98009 34.2 10.87005 10.87478 9.5297 8.17518 28.77582 34.314 11.1221 11.10492 9.68438 8.33348 28.5633 34.428 11.37469 11.33469 9.84099 8.49487 28.34524 34.542 11.62728 11.56351 9.99953 8.65938 28.12437 34.656 11.87932 11.79082 10.15999 8.82703 27.90342 34.77 12.13028 12.01604 10.32235 8.99786 27.68511 34.884 12.3796 12.2386 10.48662 9.17187 27.47216 34.998 12.62675 12.45793 10.65277 9.34911 27.26731 35.112 12.87119 12.67346 10.8208 9.52959 27.07326 35.226 13.11236 12.88461 10.99069 9.71333 26.89276 35.34 13.34973 13.09081 11.16245 9.90037 26.72851 35.454 13.58275 13.29149 11.33606 10.09073 26.58326 35.568 13.81089 13.48609 11.5115 10.28443 26.45971 35.682 14.03359 13.67401 11.68877 10.48149 26.3606 35.796 14.25032 13.85471 11.86787 10.68195 26.28865 35.91 14.46052 14.0276 12.04877 10.88583 26.24659 36.024 14.66367 14.1921 12.23148 11.09314 26.23714 36.138 14.85921 14.34766 12.41597 11.30393 26.26302 36.252 15.04671 14.49384 12.60234 11.5183 26.32696 36.366 15.2266 14.63158 12.79155 11.73722 26.43168 36.48 15.39984 14.76255 12.98504 11.96215 26.57991 36.594 15.56735 14.88841 13.18425 12.19451 26.77437 36.708 15.73008 15.01085 13.39062 12.43574 27.01779 36.822 15.88898 15.13152 13.60559 12.6873 27.31289 36.936 16.04497 15.25211 13.83061 12.95062 27.6624 37.05 16.19901 15.37429 14.06711 13.22714 28.06904 37.164 16.35203 15.49973 14.31654 13.5183 28.5349 37.278 16.50497 15.63011 14.58035 13.82555 29.05687 37.392 16.65878 15.76709 14.85996 14.15032 29.62926 37.506 16.81439 15.91235 15.15683 14.49406 30.24637 37.62 16.97274 16.06756 15.47239 14.8582 30.90248 37.734 17.13478 16.2344 15.8081 15.24419 31.59188 37.848 17.30144 16.41454 16.16538 15.65348 32.30888 37.962 17.47368 16.60964 16.54568 16.08749 33.04775 38.076 17.65242 16.82139 16.95044 16.54767 33.8028 38.19 17.8386 17.05146 17.38111 17.03547 34.56831 38.304 18.03318 17.30151 17.83912 17.55232 35.33858 38.418 18.23708 17.57322 18.32593 18.09967 36.1079 38.532 18.45126 17.86827 18.84296 18.67895 36.87056 38.646 18.67664 18.18833 19.39166 19.29161 37.62086 38.76 18.91417 18.53506 19.97348 19.93909 38.35308 38.874 19.1648 18.91015 20.58985 20.62282 39.06152 38.988 19.42946 19.31526 21.24222 21.34426 39.74047 39.102 19.70909 19.75207 21.93203 22.10484 40.38459 39.216 20.00463 20.22224 22.66072 22.906 40.99303 39.33 20.31703 20.72747 23.42973 23.74918 41.568 39.444 20.64723 21.26941 24.2405 24.63584 42.11176 39.558 20.99615 21.84973 25.09448 25.56739 42.62657 39.672 21.36495 22.47017 25.99311 26.54498 43.11469 39.786 21.75749 23.13315 26.93772 27.56533 43.57839 39.9 22.17968 23.84163 27.92963 28.62188 44.01993 40.014 22.63748 24.59859 28.9701 29.70798 44.44156 40.128 23.13685 25.40699 30.06044 30.81699 44.84555 40.242 23.68375 26.2698 31.20194 31.94229 45.23417 40.356 24.28414 27.19001 32.39588 33.07722 45.60966 40.47 24.94398 28.17057 33.64355 34.21514 45.9743 40.584 25.66922 29.21446 34.94624 35.34943 46.33034 40.698 26.46583 30.32465 36.30525 36.47344 46.68005 40.812 27.33976 31.50411 37.72186 37.58052 47.02569 40.926 28.29698 32.75582 39.19735 38.66405 47.36952 41.04 29.34344 34.08274 40.73303 39.71737 47.7142 41.154 30.48511 35.48785 42.33018 40.73386 48.0702 41.268 31.72794 36.97411 43.99008 41.70687 48.45521 41.382 33.07788 38.54451 45.71335 42.62963 48.88714 41.496 34.54091 40.202 47.48818 43.49313 49.38393 41.61 36.12297 41.94957 49.29193 44.28638 49.96351 41.724 37.83004 43.79018 51.10161 44.9983 50.64381 41.838 39.66806 45.7268 52.89423 45.61784 51.44277 41.952 41.64299 47.76241 54.64681 46.13395 52.37832 42.066 43.76081 49.89998 56.33634 46.53556 53.46022 42.18 46.02745 52.14247 57.93983 46.81162 54.66303 42.294 48.44889 54.49287 59.43431 46.95106 55.95183 42.408 51.03108 56.95413 60.79676 46.94283 57.2917 42.522 53.77999 59.52924 62.00421 46.77693 58.64771 42.636 56.70156 62.22116 63.03365 46.46646 59.98494 42.75 59.80177 65.03287 63.86211 46.04687 61.26847 42.864 63.08656 67.96734 64.46658 45.55453 62.46337 42.978 66.56191 71.02753 64.82408 45.0258 63.53498 43.092 70.23291 74.21484 64.91305 44.49659 64.45783 43.206 74.08438 77.49293 64.74629 43.99203 65.21789 43.32 78.08044 80.787 64.37162 43.52622 65.80183 43.434 82.18429 84.02051 63.83843 43.11279 66.19632 43.548 86.35912 87.11694 63.19613 42.76535 66.38806 43.662 90.56811 89.99973 62.49411 42.49752 66.3637 43.776 94.77446 92.59236 61.78177 42.32291 66.10992 43.89 98.94135 94.81828 61.1085 42.25515 65.61341 44.004 103.03198 96.60097 60.52372 42.30785 64.86611 44.118 107.00953 97.86389 60.0768 42.49463 63.89232 44.232 110.8372 98.5343 59.8161 42.82859 62.72862 44.346 114.47818 98.65043 59.75914 43.308 61.41159 44.46 117.89565 98.37613 59.88859 43.91431 59.97783 44.574 121.05281 97.88204 60.18522 44.62805 58.46394 44.688 123.91285 97.33879 60.6298 45.42976 56.90651 44.802 126.43895 96.91416 61.20309 46.29999 55.34213 44.916 128.59431 96.68331 61.88588 47.21927 53.80722 45.03 130.34212 96.61083 62.65894 48.16815 52.3254 45.144 131.64557 96.65481 63.50303 49.12716 50.89879 45.258 132.46784 96.77337 64.39893 50.07685 49.52749 45.372 132.77298 96.92464 65.32719 50.99777 48.21157 45.486 132.55577 97.0682 66.26029 51.87106 46.95111 45.6 131.84967 97.16543 67.16054 52.67858 45.7462 45.714 130.69062 97.1778 67.98962 53.40225 44.5969 45.828 129.11455 97.06681 68.70919 54.02398 43.50331 45.942 127.15738 96.79394 69.28092 54.52569 42.46551 46.056 124.85506 96.32069 69.66649 54.88928 41.48357 46.17 122.24351 95.60855 69.82757 55.09666 40.55758 46.284 119.35867 94.619 69.72582 55.12976 39.68762 46.398 116.23647 93.31353 69.32292 54.97048 38.87376 46.512 112.91283 91.65451 68.58154 54.60129 38.1161 46.626 109.4237 89.64486 67.51104 54.03015 37.4147 46.74 105.805 87.34428 66.18605 53.30069 36.76965 46.854 102.09266 84.81666 64.68609 52.4592 36.18104 46.968 98.32263 82.12594 63.09066 51.55197 35.64828 47.082 94.53071 79.33579 61.47878 50.62508 35.16932 47.196 90.7467 76.49821 59.90405 49.71313 34.74188 47.31 86.99156 73.64791 58.38254 48.83378 34.36368 47.424 83.28549 70.81822 56.92728 48.00334 34.03246 47.538 79.64871 68.04247 55.55131 47.2381 33.74593 47.652 76.10144 65.35397 54.26768 46.55437 33.50183 47.766 72.66391 62.78606 53.08944 45.96846 33.29788 47.88 69.35633 60.37207 52.02962 45.49667 33.13179 47.994 66.19893 58.14532 51.10127 45.1553 33.00131 48.108 63.21192 56.13913 50.31743 44.96065 32.90415 48.222 60.41552 54.38657 49.69114 44.92903 32.83805 48.336 57.82995 52.90148 49.23545 45.07674 32.80071 48.45 55.47544 51.66618 48.9634 45.42009 32.78988 48.564 53.3722 50.66003 48.88803 45.97537 32.80328 48.678 51.54045 49.86242 49.02238 46.7589 32.83863 48.792 50.0003 49.25284 49.37946 47.78682 32.89365 48.906 48.76179 48.82067 49.96854 49.06281 32.96581 49.02 47.81757 48.57246 50.79243 50.56892 33.05172 49.134 47.15855 48.51647 51.8533 52.28502 33.1478 49.248 46.77562 48.66097 53.15334 54.19098 33.25049 49.362 46.65969 49.01421 54.69472 56.2667 33.35622 49.476 46.80166 49.58446 56.4796 58.49204 33.46143 49.59 47.19243 50.37997 58.51016 60.84689 33.56254 49.704 47.82292 51.40902 60.78857 63.31113 33.656 49.818 48.684 52.67985 63.317 65.86464 33.73822 49.932 49.76661 54.20074 66.09764 68.48729 33.80566 50.046 51.06162 55.97993 69.13264 71.15896 33.85473 50.16 52.55995 58.0257 72.42419 73.85954 33.88187 50.274 54.25251 60.3463 75.97445 76.5689 33.88352 50.388 56.13018 62.95 79.7856 79.26693 33.85611 50.502 58.18399 65.84506 83.85955 81.93322 33.79606 50.616 60.42045 69.04154 88.15865 84.50711 33.69982 50.73 62.87785 72.5531 92.56438 86.84554 33.56382 50.844 65.59836 76.39384 96.94831 88.79536 33.38543 50.958 68.62411 80.57787 101.18203 90.20344 33.16636 51.072 71.99729 85.11931 105.13711 90.917 32.90956 51.186 75.76005 90.03226 108.68513 90.84913 32.61797 51.3 79.95455 95.33083 111.69768 90.05538 32.29453 51.414 84.62296 101.02912 114.04632 88.60995 31.94217 51.528 89.80742 107.14126 115.60265 86.58702 31.56385 51.642 95.55007 113.68098 116.23849 84.0608 31.1625 51.756 101.88155 120.57625 115.88527 81.11832 30.74106 51.87 108.80633 127.55873 114.61085 77.87589 30.30248 51.984 116.32522 134.33271 112.50208 74.45386 29.8497 52.098 124.43903 140.6025 109.64581 70.97261 29.38566 52.212 133.14824 146.07252 106.12896 67.55241 28.91329 52.326 142.34563 150.47915 102.05675 64.28133 28.43555 52.44 151.66318 153.63627 97.57881 61.16943 27.95537 52.554 160.69414 155.36925 92.85136 58.21521 27.4757 52.668 169.03176 155.50346 88.03062 55.41715 26.99947 52.782 176.26934 153.86458 83.27272 52.77373 26.52935 52.896 182.02801 150.4131 78.69913 50.28345 26.06614 53.01 186.00026 145.45534 74.34238 47.9448 25.60991 53.124 187.88984 139.3523 70.22095 45.75625 25.16072 53.238 187.40051 132.46497 66.3533 43.7163 24.71863 53.352 184.2364 125.15425 62.75789 41.82344 24.28372 53.466 178.33942 117.72543 59.44513 40.07615 23.85604 53.58 170.29777 110.33259 56.40353 38.47293 23.43567 53.694 160.80842 103.1044 53.61795 37.01225 23.02265 53.808 150.56833 96.16949 51.07321 35.69261 22.61707 53.922 140.27431 89.65649 48.75416 34.51249 22.21898 54.036 130.46437 83.65918 46.6475 33.4697 21.82845 54.15 121.21902 78.17101 44.74528 32.56011 21.44554 54.264 112.53689 73.16745 43.04054 31.77921 21.07031 54.378 104.41659 68.62398 41.52627 31.12253 20.70284 54.492 96.85673 64.51609 40.19551 30.58556 20.34319 54.606 89.85594 60.81925 39.04126 30.16383 19.99141 54.72 83.41282 57.50894 38.05655 29.85283 19.64758 54.834 77.52599 54.56064 37.2344 29.64808 19.31176 54.948 72.19407 51.94983 36.56781 29.54508 18.98401 55.062 67.41568 49.65199 36.04981 29.53935 18.6644 55.176 63.17992 47.6426 35.67342 29.62639 18.35299 55.29 59.44516 45.89714 35.43165 29.80172 18.04985 55.404 56.16351 44.39109 35.31752 30.06084 17.75504 55.518 53.28709 43.09993 35.32405 30.39926 17.46863 55.632 50.76803 41.99913 35.44425 30.81249 17.19068 55.746 48.56543 41.06907 35.67185 31.29505 16.92125 55.86 46.6624 40.30693 36.00295 31.838 16.66041 55.974 45.04723 39.71353 36.43418 32.43169 16.40822 56.088 43.70821 39.28966 36.96218 33.06646 16.16476 56.202 42.6336 39.03613 37.58357 33.73264 15.93007 56.316 41.81171 38.95375 38.29499 34.42058 15.70424 56.43 41.23081 39.04333 39.09305 35.1206 15.48731 56.544 40.87918 39.30566 39.9744 35.82306 15.27936 56.658 40.7451 39.74157 40.93566 36.51828 15.08045 56.772 40.81687 40.35184 41.97346 37.19662 14.89065 56.886 41.08275 41.13729 43.08227 37.8484 14.71001 57 41.53104 42.09872 44.2482 38.46396 14.53861 57.114 42.15002 43.23695 45.45531 39.03364 14.37651 57.228 42.92796 44.55276 46.68768 39.54779 14.22377 57.342 43.85316 46.04698 47.92939 39.99673 14.08046 57.456 44.91757 47.71554 49.16283 40.37137 13.94664 57.57 46.1284 49.5343 50.36362 40.6649 13.82237 57.684 47.49673 51.47396 51.50557 40.87108 13.70773 57.798 49.03366 53.50521 52.56252 40.98371 13.60277 57.912 50.7503 55.59875 53.50831 40.99656 13.50756 58.026 52.65774 57.72528 54.31677 40.90341 13.42216 58.14 54.76709 59.85548 54.96173 40.69804 13.34665 58.254 57.08945 61.96005 55.41702 40.37424 13.28107 58.368 59.63591 64.00969 55.65648 39.92577 13.22551 58.482 62.41757 65.97509 55.65394 39.34642 13.18001 58.596 65.43287 67.82754 55.3909 38.63348 13.14465 58.71 68.62133 69.5411 54.88453 37.80054 13.1195 58.824 71.90533 71.09066 54.1624 36.86594 13.10461 58.938 75.20727 72.45106 53.25203 35.84801 13.10004 59.052 78.44954 73.59718 52.18097 34.76508 13.10587 59.166 81.55453 74.5039 50.97678 33.6355 13.12216 59.28 84.44463 75.14607 49.66699 32.4776 13.14898 59.394 87.04224 75.49858 48.27914 31.30972 13.18638 59.508 89.26974 75.53628 46.8408 30.15018 13.23443 59.622 91.04953 75.23404 45.37949 29.01733 13.2932 59.736 92.31566 74.57402 43.91973 27.92708 13.36275 59.85 93.06339 73.57663 42.47008 26.8826 13.44315 59.964 93.30805 72.27478 41.03388 25.8829 13.53445 60.078 93.06495 70.70141 39.61445 24.92699 13.63673 60.192 92.34943 68.88945 38.21515 24.01388 13.75005 60.306 91.1768 66.87184 36.83929 23.14256 13.87447 60.42 89.56239 64.6815 35.49022 22.31205 14.01006 60.534 87.52152 62.35136 34.17127 21.52134 14.15688 60.648 85.06953 59.91437 32.88578 20.76946 14.31464 60.762 82.22172 57.40344 31.63708 20.05539 14.48263 60.876 79.00403 54.85152 30.42851 19.37816 14.66009 60.99 75.50529 52.29154 29.2634 18.73676 14.84625 61.104 71.83752 49.75642 28.14509 18.1302 15.04037 61.218 68.11274 47.2791 27.07691 17.55748 15.24167 61.332 64.44301 44.89251 26.0622 17.01762 15.4494 61.446 60.92842 42.62586 25.1038 16.50963 15.6628 61.56 57.59363 40.48482 24.2014 16.03267 15.88111 61.674 54.43386 38.46591 23.35349 15.58594 16.10357 61.788 51.44429 36.56559 22.55853 15.16864 16.32943 61.902 48.62007 34.78036 21.81501 14.77997 16.55791 62.016 45.95636 33.10668 21.12138 14.41912 16.78828 62.13 43.44834 31.54103 20.47614 14.0853 17.01975 62.244 41.09116 30.07991 19.87775 13.77771 17.25159 62.358 38.87999 28.71978 19.32468 13.49555 17.48302 62.472 36.80999 27.45713 18.81542 13.23801 17.71328 62.586 34.87632 26.28844 18.34842 13.0043 17.94163 62.7 33.07416 25.21019 17.92217 12.79362 18.16729 62.814 31.39866 24.21885 17.53514 12.60516 18.38951 62.928 29.84498 23.31092 17.18581 12.43814 18.60754 63.042 28.40829 22.48286 16.87264 12.29173 18.8206 63.156 27.08376 21.73116 16.59411 12.16516 19.02795 63.27 25.86654 21.05229 16.3487 12.05761 19.22882 63.384 24.75181 20.44275 16.13487 11.96829 19.42245 63.498 23.73472 19.899 15.95111 11.8964 19.60809 63.612 22.81044 19.41753 15.79588 11.84113 19.78497 63.726 21.97413 18.99482 15.66766 11.80169 19.95234 63.84 21.22095 18.62734 15.56492 11.77727 20.10943 63.954 20.54608 18.31159 15.48614 11.76708 20.25549 64.068 19.94466 18.04403 15.42979 11.77032 20.38977 64.182 19.41187 17.82115 15.39434 11.78618 20.51149 64.296 18.94288 17.63943 15.37827 11.81387 20.61989 64.41 18.53283 17.49534 15.38005 11.85259 20.71424 64.524 18.17691 17.38538 15.39815 11.90153 20.79402 64.638 17.87026 17.30601 15.43105 11.95989 20.85947 64.752 17.60806 17.25372 15.47722 12.02689 20.91091 64.866 17.38571 17.22517 15.53523 12.10178 20.94868 64.98 17.20084 17.21874 15.60451 12.18453 20.9731 65.094 17.05233 17.23372 15.68497 12.27547 20.98451 65.208 16.93904 17.26945 15.77651 12.37496 20.98324 65.322 16.85984 17.32523 15.87905 12.48332 20.96961 65.436 16.81362 17.40039 15.9925 12.60089 20.94397 65.55 16.79925 17.49424 16.11676 12.72802 20.90664 65.664 16.8156 17.60609 16.25175 12.86505 20.85796 65.778 16.86154 17.73527 16.39738 13.01231 20.79825 65.892 16.93595 17.8811 16.55356 13.17015 20.72784 66.006 17.03771 18.04288 16.7202 13.33891 20.64707 66.12 17.16568 18.21993 16.89721 13.51892 20.55627 66.234 17.31875 18.41159 17.0845 13.71053 20.45577 66.348 17.49578 18.61715 17.28198 13.91407 20.3459 66.462 17.69565 18.83593 17.48956 14.12989 20.22699 66.576 17.91724 19.06727 17.70715 14.35833 20.09937 66.69 18.15942 19.31046 17.93466 14.59972 19.96337 66.804 18.42106 19.56484 18.17201 14.85441 19.81933 66.918 18.70104 19.82971 18.41909 15.12273 19.66758 67.032 18.99823 20.10439 18.67584 15.40503 19.50845 67.146 19.3115 20.3882 18.94214 15.70165 19.34226 67.26 19.63974 20.68046 19.21792 16.01292 19.16935 67.374 19.98181 20.98048 19.50308 16.33919 18.99006 67.488 20.33659 21.28759 19.79754 16.68079 18.8047 67.602 20.70295 21.60109 20.1012 17.03807 18.61362 67.716 21.07977 21.92031 20.41397 17.41137 18.41715 67.83 21.46592 22.24456 20.73578 17.80102 18.2156 67.944 21.86028 22.57316 21.06652 18.20737 18.00933 68.058 22.26172 22.90543 21.4061 18.63075 17.79866 68.172 22.66911 23.24068 21.75444 19.07151 17.58391 68.286 23.08142 23.57836 22.1116 19.52997 17.36542 68.4 23.49891 23.91959 22.47979 20.00624 17.14354 68.514 23.92283 24.26681 22.86285 20.50027 16.91866 68.628 24.35442 24.62248 23.26464 21.01199 16.6912 68.742 24.79498 24.98907 23.68906 21.54135 16.46158 68.856 25.24574 25.36902 24.13997 22.08829 16.23022 68.97 25.70799 25.76481 24.62125 22.65275 15.99754 69.084 26.18299 26.17889 25.13678 23.23467 15.76395 69.198 26.672 26.61373 25.69044 23.834 15.52988 69.312 27.17629 27.07178 26.2861 24.45066 15.29575 69.426 27.69712 27.5555 26.92764 25.08462 15.06197 69.54 28.23576 28.06736 27.61893 25.7358 14.82896 69.654 28.79348 28.60981 28.36386 26.40415 14.59714 69.768 29.37153 29.18532 29.16629 27.08961 14.36693 69.882 29.97118 29.79635 30.0301 27.79213 14.13875 69.996 30.5937 30.44535 30.95866 28.51121 13.91302 70.11 31.24036 31.1348 31.94557 29.2385 13.69015 70.224 31.91242 31.86714 32.97587 29.95869 13.47057 70.338 32.61114 32.64484 34.03429 30.65624 13.25469 70.452 33.33779 33.47036 35.10557 31.31558 13.04293 70.566 34.09363 34.34616 36.17443 31.92118 12.83571 70.68 34.87993 35.27471 37.22563 32.45748 12.63346 70.794 35.69796 36.25845 38.24388 32.90894 12.43658 70.908 36.54898 37.29986 39.21393 33.26001 12.2455 71.022 37.43425 38.40138 40.12051 33.49513 12.06064 71.136 38.35504 39.5655 40.94836 33.59925 11.88241 71.25 39.31262 40.79465 41.6822 33.56815 11.71123 71.364 40.30825 42.09131 42.30677 33.40824 11.54753 71.478 41.34319 43.45794 42.80682 33.1264 11.39172 71.592 42.41872 44.89699 43.16706 32.72947 11.24422 71.706 43.53634 46.41032 43.37264 32.22447 11.10545 71.82 44.7037 47.98504 43.4183 31.6216 10.97583 71.934 45.93477 49.593 43.30876 30.9344 10.85577 72.048 47.24382 51.20535 43.04917 30.17657 10.7457 72.162 48.64511 52.79326 42.64469 29.3618 10.64603 72.276 50.15289 54.32787 42.1005 28.50378 10.55715 72.39 51.78145 55.78034 41.42175 27.61622 10.47901 72.504 53.54503 57.12183 40.6136 26.71281 10.4113 72.618 55.45791 58.32349 39.68121 25.80723 10.35371 72.732 57.53435 59.35647 38.62976 24.91319 10.30595 72.846 59.78719 60.19221 37.46466 24.0442 10.26769 72.96 62.18673 60.81042 36.19911 23.20828 10.23863 73.074 64.65447 61.20033 34.85522 22.40717 10.21846 73.188 67.10922 61.35168 33.45562 21.64226 10.20687 73.302 69.46977 61.25423 32.02291 20.91493 10.20355 73.416 71.65494 60.89772 30.5797 20.22657 10.2082 73.53 73.58353 60.2719 29.1486 19.57858 10.2205 73.644 75.17435 59.36651 27.75223 18.97233 10.24015 73.758 76.34619 58.17132 26.41319 18.40923 10.26684 73.872 77.01787 56.67605 25.1541 17.89065 10.30025 73.986 77.10977 54.8713 23.99724 17.41793 10.34008 74.1 76.60142 52.77843 22.95234 16.99066 10.38603 74.214 75.54773 50.45812 22.01317 16.60612 10.43778 74.328 74.00853 47.97357 21.17246 16.26149 10.49502 74.442 72.04362 45.388 20.42295 15.95393 10.55745 74.556 69.71284 42.76464 19.75736 15.6806 10.62475 74.67 67.076 40.16669 19.16841 15.43866 10.69662 74.784 64.19291 37.65738 18.64884 15.22528 10.77274 74.898 61.12341 35.29992 18.19137 15.03761 10.85282 75.012 57.92731 33.15752 17.78873 14.87282 10.93654 75.126 54.66442 31.29244 17.43365 14.72806 11.02359 75.24 51.39458 29.72065 17.11887 14.60051 11.11366 75.354 48.17759 28.39253 16.8371 14.48732 11.20645 75.468 45.07327 27.25347 16.58107 14.38565 11.30164 75.582 42.14146 26.24886 16.34352 14.29267 11.39893 75.696 39.44142 25.32445 16.11723 14.20556 11.498 75.81 37.00317 24.44645 15.89784 14.12264 11.59856 75.924 34.81296 23.61157 15.68531 14.04394 11.70029 76.038 32.85342 22.81905 15.47995 13.96964 11.80287 76.152 31.10721 22.06812 15.28206 13.89991 11.90602 76.266 29.55699 21.35802 15.09193 13.8349 12.00948 76.38 28.18539 20.68796 14.90988 13.77481 12.11311 76.494 26.97508 20.05719 14.73621 13.71979 12.21676 76.608 25.9087 19.46494 14.57122 13.67001 12.32028 76.722 24.9689 18.91044 14.41521 13.62565 12.42351 76.836 24.13834 18.39291 14.2685 13.58688 12.52632 76.95 23.39966 17.91159 14.13137 13.55386 12.62854 77.064 22.73551 17.46571 14.00414 13.52678 12.73004 77.178 22.12855 17.05451 13.88711 13.50579 12.83065 77.292 21.56142 16.67721 13.78058 13.49106 12.93024 77.406 21.01686 16.33304 13.68485 13.48278 13.02865 77.52 20.48422 16.02124 13.60024 13.48111 13.12574 77.634 19.96452 15.74104 13.52703 13.48622 13.22135 77.748 19.45996 15.49166 13.46555 13.49827 13.31533 77.862 18.97275 15.27235 13.41608 13.51745 13.40754 77.976 18.50509 15.08233 13.37893 13.54392 13.49782 78.09 18.05918 14.92083 13.35442 13.57785 13.58604 78.204 17.63722 14.78708 13.34283 13.61941 13.67228 78.318 17.24142 14.68032 13.34447 13.66877 13.757 78.432 16.87398 14.59978 13.35965 13.72611 13.84069 78.546 16.5371 14.54468 13.38868 13.79159 13.92385 78.66 16.23298 14.51427 13.43184 13.86538 14.00696 78.774 15.96384 14.50776 13.48945 13.94765 14.09052 78.888 15.73186 14.52439 13.56182 14.03858 14.175 79.002 15.53926 14.5634 13.64924 14.13834 14.26091 79.116 15.38822 14.62402 13.75201 14.24709 14.34874 79.23 15.27972 14.70535 13.87004 14.36478 14.43896 79.344 15.21218 14.8063 14.00239 14.49095 14.53209 79.458 15.18371 14.92571 14.14803 14.62503 14.62859 79.572 15.1924 15.06246 14.30592 14.76649 14.72897 79.686 15.23636 15.21539 14.47503 14.91479 14.83371 79.8 15.31371 15.38338 14.65433 15.0694 14.9433 79.914 15.42253 15.56527 14.84277 15.22975 15.05824 80.028 15.56095 15.75992 15.03933 15.39533 15.179 80.142 15.72707 15.9662 15.24297 15.56557 15.30552 80.256 15.91898 16.18297 15.45265 15.73995 15.4365 80.37 16.1348 16.40907 15.66734 15.91792 15.57052 80.484 16.37264 16.64339 15.886 16.09894 15.70614 80.598 16.63059 16.88476 16.1076 16.28247 15.84193 80.712 16.90676 17.13206 16.33111 16.46797 15.97647 80.826 17.19926 17.38413 16.55548 16.65489 16.10831 80.94 17.5062 17.63985 16.77969 16.8427 16.23604 81.054 17.82567 17.89806 17.0027 17.03085 16.35822 81.168 18.15579 18.15763 17.22347 17.2188 16.47341 81.282 18.49465 18.41743 17.44097 17.40601 16.58019 81.396 18.84037 18.67629 17.65417 17.59195 16.67712 81.51 19.19105 18.9331 17.86202 17.77606 16.76278 81.624 19.5448 19.18669 18.0635 17.95781 16.83573 81.738 19.89972 19.43595 18.25757 18.13665 16.89454 81.852 20.25391 19.67971 18.44319 18.31205 16.93778 81.966 20.60549 19.91685 18.61933 18.48346 16.96402 82.08 20.95255 20.14622 18.78496 18.65034 16.97255 82.194 21.29321 20.36669 18.93903 18.81215 16.96478 82.308 21.62556 20.5771 19.08052 18.96835 16.9425 82.422 21.94772 20.77632 19.20839 19.1184 16.90751 82.536 22.25779 20.96321 19.32161 19.26176 16.86158 82.65 22.55441 21.13711 19.41975 19.39846 16.80653 82.764 22.83785 21.29873 19.50422 19.53023 16.74413 82.878 23.10864 21.44907 19.57675 19.65912 16.67617 82.992 23.36732 21.5891 19.63905 19.78716 16.60446 83.106 23.61442 21.7198 19.69286 19.91638 16.53078 83.22 23.8505 21.84215 19.7399 20.04883 16.45692 83.334 24.07608 21.95713 19.78189 20.18654 16.38468 83.448 24.2917 22.06572 19.82057 20.33155 16.31584 83.562 24.49792 22.1689 19.85765 20.48589 16.25219 83.676 24.69525 22.26765 19.89487 20.65161 16.19554 83.79 24.88425 22.36294 19.93395 20.83075 16.14766 83.904 25.06546 22.45576 19.97662 21.02533 16.11036 84.018 25.23941 22.54709 20.0246 21.2374 16.0848 84.132 25.40664 22.63791 20.07961 21.46899 16.06961 84.246 25.56769 22.7292 20.14339 21.72214 16.06275 84.36 25.7231 22.82193 20.21766 21.99795 16.06217 84.474 25.87342 22.91709 20.30414 22.29418 16.06586 84.588 26.01917 23.01565 20.40456 22.6079 16.07176 84.702 26.1609 23.1186 20.52066 22.93616 16.07784 84.816 26.29915 23.22691 20.65414 23.276 16.08206 84.93 26.43446 23.34157 20.80675 23.6245 16.0824 85.044 26.56736 23.46355 20.9802 23.97869 16.07679 85.158 26.69841 23.59384 21.17622 24.33565 16.06323 85.272 26.82812 23.73341 21.39653 24.69241 16.03965 85.386 26.95705 23.88325 21.64287 25.04604 16.00404 85.5 27.08574 24.04432 21.91696 25.39359 15.95434 85.614 27.21472 24.21762 22.22052 25.73212 15.88853 85.728 27.34453 24.40413 22.55528 26.05867 15.80456 85.842 27.47572 24.60481 22.92297 26.37031 15.70041 85.956 27.60881 24.82066 23.32532 26.66409 15.57557 86.07 27.7448 25.05283 23.76302 26.93759 15.43859 86.184 27.88647 25.3033 24.23259 27.19059 15.30123 86.298 28.03712 25.57422 24.72939 27.42345 15.17528 86.412 28.20002 25.86776 25.2488 27.63654 15.07251 86.526 28.37846 26.1861 25.78622 27.8302 15.0047 86.64 28.57571 26.53138 26.33701 28.00481 14.98364 86.754 28.79506 26.90579 26.89657 28.16071 15.0211 86.868 29.0398 27.31148 27.46026 28.29828 15.12871 86.982 29.31319 27.75063 28.02348 28.41786 15.30731 87.096 29.61852 28.2254 28.5816 28.51981 15.5404 87.21 29.95908 28.73795 29.13 28.6045 15.80989 87.324 30.33815 29.29045 29.66407 28.67229 16.09769 87.438 30.759 29.88507 30.17919 28.72353 16.38572 87.552 31.22492 30.52398 30.67073 28.75859 16.65589 87.666 31.73919 31.20933 31.13408 28.77781 16.89011 87.78 32.3051 31.94331 31.56463 28.78157 17.0703 87.894 32.92591 32.72806 31.95774 28.77022 17.18068 88.008 33.60492 33.56577 32.3088 28.74412 17.22494 88.122 34.34541 34.45858 32.6132 28.70363 17.21649 88.236 35.15065 35.40869 32.86631 28.64911 17.16882 88.35 36.02243 36.4147 33.06449 28.58091 17.09543 88.464 36.95447 37.45645 33.20926 28.4994 17.00979 88.578 37.93786 38.50748 33.30389 28.40494 16.92541 88.692 38.96365 39.54135 33.35162 28.29788 16.85576 88.806 40.02292 40.5316 33.35572 28.17859 16.81434 88.92 41.10674 41.45179 33.31944 28.04742 16.81463 89.034 42.20616 42.27547 33.24603 27.90474 16.87013 89.148 43.31226 42.9762 33.13875 27.75089 16.99433 89.262 44.41611 43.52752 33.00085 27.58625 17.2007 89.376 45.50877 43.90299 32.83559 27.41117 17.50275 89.49 46.58132 44.08337 32.64622 27.226 17.91396 89.604 47.62481 44.093 32.436 27.03112 18.44782 89.718 48.63032 43.97244 32.20818 26.82687 19.11781 89.832 49.58891 43.76231 31.96602 26.61362 19.93025 89.946 50.49166 43.50322 31.71277 26.39173 20.80068 90.06 51.32938 43.23175 31.45197 26.16207 21.58257 90.174 52.09137 42.95855 31.18889 25.92885 22.12817 90.288 52.76628 42.68402 30.92952 25.69757 22.29233 90.402 53.3428 42.40855 30.67984 25.47378 22.05739 90.516 53.80959 42.13251 30.44583 25.26297 21.58784 90.63 54.15531 41.85629 30.23348 25.07069 21.06213 90.744 54.36864 41.58027 30.04876 24.90244 20.65874 90.858 54.43825 41.30481 29.89766 24.76374 20.51965 90.972 54.3528 41.03031 29.78617 24.66013 20.67412 91.086 54.10097 40.75714 29.72026 24.59711 21.12969 91.2 53.67565 40.48568 29.70591 24.58021 21.89388 91.314 53.1007 40.21632 29.74912 24.61495 22.95193 91.428 52.41367 39.94943 29.85586 24.70685 24.12739 91.542 51.65215 39.68538 30.03211 24.86144 25.17251 91.656 50.85377 39.42457 30.28386 25.08423 25.83925 91.77 50.05341 39.16737 30.61499 25.37898 25.89032 91.884 49.2648 38.91415 31.01304 25.73579 25.30631 91.998 48.49171 38.66531 31.45792 26.13834 24.27006 92.112 47.73789 38.42121 31.92946 26.57027 22.97211 92.226 47.00706 38.18224 32.40751 27.01523 21.60298 92.34 46.30297 37.94878 32.87193 27.45685 20.35318 92.454 45.62934 37.72121 33.30254 27.87878 19.41326 92.568 44.98991 37.4999 33.67921 28.26467 18.97373 92.682 44.38842 37.28524 33.98177 28.59815 19.22511 92.796 43.82859 37.07761 34.19008 28.86287 20.27279 92.91 43.31415 36.87738 34.28725 29.04514 21.84986 93.024 42.84886 36.68493 34.28555 29.15498 23.58769 93.138 42.43642 36.50065 34.2125 29.21482 25.11767 93.252 42.08059 36.32491 34.09575 29.2472 26.09758 93.366 41.78509 36.1581 33.96295 29.27466 26.46469 93.48 41.55283 36.00046 33.8401 29.31828 26.32436 93.594 41.37875 35.85095 33.7374 29.3853 25.78424 93.708 41.25343 35.70786 33.65633 29.47525 24.95342 93.822 41.16739 35.56944 33.59824 29.58762 23.99199 93.936 41.11113 35.43394 33.56452 29.72187 23.12422 94.05 41.07518 35.29964 33.55653 29.87747 22.57847 94.164 41.05006 35.16478 33.57564 30.0539 22.58288 94.278 41.02627 35.02764 33.62324 30.25062 23.24212 94.392 40.99435 34.88646 33.70069 30.4671 24.32926 94.506 40.94481 34.73951 33.80935 30.70282 25.56229 94.62 40.86816 34.58506 33.95062 30.95725 26.65921 94.734 40.75493 34.42135 34.12585 31.22986 27.37006 94.848 40.59562 34.24666 34.33642 31.52011 27.64428 94.962 40.38077 34.05924 34.5837 31.82748 27.50796 95.076 40.10087 33.85734 34.86907 32.15144 26.98733 95.19 39.74756 33.63968 35.19367 32.49134 26.1164 95.304 39.32525 33.41005 35.55598 32.84512 25.05716 95.418 38.84676 33.17561 35.95275 33.20978 24.07627 95.532 38.32501 32.94356 36.38071 33.58234 23.44347 95.646 37.77294 32.72109 36.83658 33.95979 23.42643 95.76 37.20349 32.51542 37.31707 34.33913 24.12885 95.874 36.62959 32.33375 37.81891 34.71736 25.37372 95.988 36.06418 32.18327 38.33882 35.09147 26.95649 96.102 35.5202 32.0712 38.87353 35.45848 28.6726 96.216 35.01058 32.00473 39.41974 35.81538 30.31748 96.33 34.54827 31.99106 39.97419 36.15916 31.68659 96.444 34.14619 32.0374 40.53359 36.48684 32.57536 96.558 33.81728 32.15096 41.09467 36.7954 32.77924 96.672 33.57448 32.33892 41.65415 37.08185 32.13639 96.786 33.43073 32.6085 42.20874 37.34318 30.8716 96.9 33.39795 32.96639 42.75579 37.5771 29.41527 97.014 33.47317 33.41157 43.30178 37.79157 28.19967 97.128 33.64202 33.93719 43.86017 38.00241 27.6491 97.242 33.88985 34.53624 44.4446 38.22562 27.96578 97.356 34.20201 35.2017 45.06871 38.47722 29.10589 97.47 34.56384 35.92656 45.74614 38.77322 31.01288 97.584 34.96071 36.70382 46.49053 39.12965 33.62979 97.698 35.37795 37.52646 47.31551 39.5625 36.79229 97.812 35.80091 38.38746 48.23473 40.08779 40.08293 97.926 36.21495 39.27982 49.26183 40.72154 43.04772 98.04 36.60541 40.19653 50.40875 41.47775 45.23273 98.154 36.95764 41.13057 51.65796 42.33566 46.2883 98.268 37.25699 42.07493 52.96693 43.24494 46.42418 98.382 37.48881 43.0226 54.29234 44.15434 46.03686 98.496 37.63845 43.96657 55.59084 45.01262 45.52296 98.61 37.69237 44.89984 56.82031 45.77053 45.2588 98.724 37.65833 45.81573 57.96136 46.41661 45.34565 98.838 37.56309 46.70786 59.01494 46.97328 45.68675 98.952 37.4341 47.56984 59.98273 47.46413 46.18092 99.066 37.29879 48.39527 60.86639 47.91273 46.72703 99.18 37.18463 49.17779 61.66762 48.34268 47.22392 99.294 37.11904 49.911 62.38806 48.77757 47.57044 99.408 37.12947 50.58852 63.02941 49.24098 47.66544 99.522 37.24336 51.20397 63.59332 49.75652 47.40779 99.636 37.48817 51.75096 64.08148 50.34775 46.75605 99.75 37.89132 52.22475 64.49556 51.03636 45.86417 99.864 38.48028 52.65811 64.83722 51.80013 44.92595 99.978 39.28247 53.12105 65.10815 52.5733 44.13523 ** Raman Data (Wavenumber (cm^-1), Absorption (a.u.)) wavenumber 100 150 200 250 300 (KELVIN) 25.232 201.22802 492.54877 285.20848 243.22293 349.06253 25.47 188.97468 468.96999 263.52992 232.71019 323.44741 25.708 176.49065 445.45343 242.08642 222.29745 298.23546 25.946 163.85006 422.04589 220.99288 211.99713 273.49906 26.184 151.13854 398.78849 200.3871 201.83493 249.33542 26.422 138.45316 375.71769 180.42874 191.85 225.86566 26.66 125.90247 352.88514 161.27895 182.0974 203.21678 26.898 113.60648 330.37573 143.08185 172.65039 181.50486 27.136 101.69668 308.30827 125.96384 163.60051 160.83442 27.374 90.316 286.83544 110.03363 155.05758 141.29842 27.612 79.61886 266.14386 95.38217 147.14967 122.97827 27.85 69.77054 246.45325 82.08275 140.02288 105.94383 28.088 60.92829 227.99245 70.19091 133.83238 90.25396 28.326 53.21904 210.96765 59.74448 128.72848 75.95711 28.564 46.73816 195.53217 50.7636 124.82657 63.09136 28.802 41.54942 181.77212 43.25066 122.1924 51.68445 29.04 37.68502 169.70628 37.19037 120.8419 41.75373 29.278 34.06029 159.2861 32.54971 120.74122 33.30621 29.516 30.5592 150.39569 29.27794 121.80675 26.33852 29.754 28.32184 142.85621 27.30663 123.90718 20.83586 29.992 27.27699 136.47492 26.54962 126.88739 16.75959 30.23 27.35371 131.07812 26.90583 130.58815 14.041 30.468 28.47384 126.51998 28.27112 134.866 12.58886 30.706 30.55004 122.68475 30.54132 139.59844 12.29151 30.944 33.48575 119.48674 33.61226 144.68393 13.01689 31.182 37.17521 116.87035 37.37979 150.04186 14.61247 31.42 41.50346 114.81003 41.73975 155.61259 16.90532 31.658 46.3483 113.3049 46.58941 161.35544 19.70916 31.896 51.59069 112.34985 51.83508 167.23827 22.86318 32.134 57.11823 111.92609 57.39465 173.23395 26.24508 32.372 62.82509 112.0011 63.19757 179.32043 29.77115 32.61 68.6121 112.52865 69.18483 185.48068 33.39623 32.848 74.38665 113.44877 75.30901 191.70273 37.1137 33.086 80.0628 114.68781 81.53424 197.97966 40.95553 33.324 85.56118 116.15836 87.8362 204.30959 44.99222 33.562 90.80905 117.75933 94.20217 210.6957 49.31912 33.8 95.74089 119.37664 100.63095 217.14647 54.02025 34.038 100.31726 120.90734 107.13292 223.68464 59.16177 34.276 104.54716 122.28788 113.73004 230.35764 64.79139 34.514 108.48919 123.49581 120.4558 237.23824 70.93835 34.752 112.25166 124.54972 127.35528 244.42449 77.6134 34.99 115.99252 125.50926 134.4851 252.03978 84.8088 35.228 119.91882 126.47537 141.91347 260.2328 92.49869 35.466 124.26111 127.60034 149.72014 269.17758 100.6558 35.704 129.23582 129.0975 157.99642 279.07131 109.27589 35.942 135.02304 131.19321 166.84521 290.11055 118.39185 36.18 141.75415 134.09593 176.38094 302.47621 128.08174 36.418 149.51168 137.99574 186.72962 316.33325 138.46893 36.656 158.32926 143.06432 198.02882 331.83077 149.72206 36.894 168.19165 149.45496 210.42767 349.10193 162.05508 37.132 179.03945 157.30258 224.08688 368.26402 175.72566 37.37 190.83532 166.72371 239.17869 389.41841 191.01252 37.608 203.61085 177.82192 255.88549 412.65252 208.19121 37.846 217.45732 190.71666 274.39218 438.05033 227.49496 38.084 232.52223 205.55277 294.88367 465.69583 249.10154 38.322 249.0093 222.50049 317.54487 495.67297 273.13328 38.56 267.17849 241.75549 342.56066 528.06575 299.65705 38.798 287.34597 263.53882 370.11596 562.95812 328.68426 39.036 309.87068 288.08786 400.3884 600.42537 360.16899 39.274 335.07001 315.59958 433.50294 640.47973 393.99612 39.512 363.18741 346.20874 469.51436 683.04946 429.99027 39.75 394.3923 379.98779 508.40726 727.97884 467.95199 39.988 428.78005 416.94689 550.09602 775.0281 507.66374 40.226 466.372 457.03392 594.42481 823.87348 548.88986 40.464 507.11548 500.13446 641.16762 874.1072 591.37659 40.702 550.88375 546.07182 690.02821 925.23748 634.85206 40.94 597.47607 594.607 740.64015 976.70517 679.02682 41.178 646.6182 645.4385 792.5668 1027.93449 723.59518 41.416 697.98806 698.19227 845.30132 1078.34269 768.21878 41.654 751.25156 752.40758 898.26668 1127.33997 812.50322 41.892 806.06529 807.53604 950.81561 1174.32956 855.99638 42.13 862.07647 862.94154 1002.23066 1218.7077 898.18841 42.368 918.92301 917.90029 1051.72419 1259.86359 938.5117 42.606 976.23336 971.60181 1098.43958 1297.18016 976.34165 42.844 1033.62102 1023.20481 1141.52277 1330.07257 1011.0414 43.082 1090.67133 1071.92233 1180.23093 1358.04702 1042.033 43.32 1146.87458 1117.02884 1213.94162 1380.70559 1068.82604 43.558 1201.57716 1157.86024 1242.15273 1397.74628 1091.03477 43.796 1253.98042 1193.81384 1264.48251 1408.963 1108.37851 44.034 1303.14066 1224.34841 1280.66958 1414.24558 1120.68166 44.272 1347.96913 1248.98413 1290.5729 1413.57974 1127.87369 44.51 1387.24297 1267.30261 1294.16833 1407.04399 1129.98687 44.748 1419.78098 1278.94689 1291.49247 1394.75897 1127.1182 44.986 1444.59903 1283.63055 1282.60467 1376.85529 1119.39996 45.224 1460.9984 1281.19435 1267.6311 1353.52671 1107.01067 45.462 1468.59821 1271.62817 1246.78227 1325.05104 1090.17978 45.7 1467.3355 1255.07098 1220.35308 1291.79021 1069.18772 45.938 1457.46522 1231.81088 1188.72278 1254.19026 1044.36585 46.176 1439.56024 1202.28511 1152.35499 1212.78136 1016.09651 46.414 1414.47498 1167.06748 1111.7909 1168.17536 984.80982 46.652 1383.09698 1126.78271 1067.60277 1121.04946 950.96202 46.89 1346.24305 1082.07062 1020.37452 1072.12267 915.02592 47.128 1304.65894 1033.58605 970.70162 1022.10509 877.48922 47.366 1259.01935 981.9988 919.19115 971.68827 838.85418 47.604 1209.92788 927.99366 866.46175 921.54518 799.6376 47.842 1157.91709 872.27041 813.14365 872.33026 760.37089 48.08 1103.44847 815.54383 759.87866 824.67938 721.59998 48.318 1046.93731 758.55 707.33465 779.20987 683.88539 48.556 988.83384 702.06592 656.25148 736.5198 647.80146 48.794 929.6452 646.85774 607.37903 697.14944 613.89158 49.032 869.9439 593.59573 561.36858 661.52249 582.59867 49.27 810.36849 542.84709 518.76361 629.94117 554.25914 49.508 751.62358 495.076 479.99987 602.58626 529.10294 49.746 694.47985 450.64357 445.40533 579.51707 507.25349 49.984 639.77409 409.80829 415.20001 560.67157 488.7279 50.222 588.41254 372.74985 389.48267 545.87572 473.44642 50.46 541.36527 339.60712 368.21317 534.8613 461.25022 50.698 499.49089 310.48159 351.2667 527.31789 451.94082 50.936 463.39461 285.43727 338.47908 522.93371 445.31143 51.174 433.42417 264.50077 329.64807 521.39683 441.14793 51.412 409.66982 247.66126 324.53336 522.39512 439.22883 51.65 391.96438 234.87048 322.85657 525.6163 439.32531 51.888 379.88317 226.03964 324.30125 530.74789 441.20117 52.126 372.74407 220.98714 328.51289 537.47725 444.61289 52.364 369.64384 219.40781 335.10571 545.49398 449.31274 52.602 369.70659 220.95725 343.70915 554.50626 455.07051 52.84 372.18757 225.28764 353.98732 564.24774 461.68244 53.078 376.47358 232.04789 365.63903 574.47756 468.97131 53.316 382.08291 240.88358 378.39784 584.98033 476.78643 53.554 388.66538 251.43702 392.03201 595.56614 485.0036 53.792 396.00082 263.35377 406.34644 606.07265 493.52576 54.03 403.98849 276.32818 421.19581 616.37941 502.28705 54.268 412.61784 290.11626 436.47572 626.41395 511.25455 54.506 421.88741 304.51519 452.07551 636.15182 520.42826 54.744 431.78842 319.35911 467.8687 645.61656 529.84113 54.982 442.30474 334.51917 483.71297 654.87969 539.55904 55.22 453.41293 349.90346 499.45021 664.06077 549.68081 55.458 465.08219 365.45707 514.90646 673.32734 560.33821 55.696 477.27441 381.16206 529.90665 682.89493 571.69591 55.934 489.94408 397.03711 544.32111 693.02694 583.95142 56.172 503.03495 413.11359 558.08799 704.02537 597.32551 56.41 516.47477 429.39762 571.23435 716.216 612.04676 56.648 530.17476 445.86669 583.87807 729.94717 628.35018 56.886 544.02963 462.46966 596.22782 745.58972 646.4772 57.124 557.9176 479.12675 608.5831 763.53702 666.67567 57.362 571.70078 495.72991 621.33363 784.20436 689.1994 57.6 585.25003 512.16437 634.92548 807.99298 714.28217 57.838 598.48361 528.34529 649.8082 835.23413 742.0973 58.076 611.37046 544.27291 666.43035 866.18417 772.75428 58.314 623.93027 560.07588 685.23943 901.02467 806.2987 58.552 636.23344 576.01254 706.68193 939.86232 842.71225 58.79 648.40109 592.47099 731.20329 982.72897 881.91278 59.028 660.60506 609.96899 759.24793 1029.58165 923.75424 59.266 673.06792 629.14904 791.25526 1080.3017 968.02669 59.504 686.06294 650.69856 827.59628 1134.68173 1014.45634 59.742 699.91564 675.27965 868.52112 1192.4131 1062.70489 59.98 715.0143 703.48175 914.14437 1253.07124 1112.36551 60.218 731.81441 735.80246 964.43954 1316.10964 1162.96107 60.456 750.83868 772.64743 1019.23903 1380.85978 1213.94412 60.694 772.67706 814.33037 1078.23413 1446.53113 1264.69695 60.932 797.98671 861.07304 1140.97502 1512.21118 1314.53153 61.17 827.46913 912.9964 1206.88152 1576.88383 1362.70157 61.408 861.72561 970.0645 1275.3109 1639.54572 1408.48023 61.646 901.20101 1032.06267 1345.56957 1699.25142 1451.19096 61.884 946.18363 1098.5975 1416.86683 1755.11357 1490.20759 62.122 996.80521 1169.09679 1488.30577 1806.3029 1524.95435 62.36 1053.04093 1242.80958 1558.88325 1852.04818 1554.90585 62.598 1114.70939 1318.80616 1627.48989 1891.63623 1579.58707 62.836 1181.47266 1395.97809 1692.91015 1924.41195 1598.57339 63.074 1252.84279 1473.09385 1753.86402 1949.77831 1611.49057 63.312 1328.20058 1548.96072 1809.12933 1967.19693 1618.0152 63.55 1406.77414 1622.43263 1857.59772 1976.22405 1617.90071 63.788 1487.60032 1692.37669 1898.32747 1976.56652 1611.01776 64.026 1569.52136 1757.67022 1930.54804 1968.0866 1597.3577 64.264 1651.18483 1817.20079 1953.66005 1950.802 1577.03253 64.502 1731.04372 1869.86622 1967.23531 1924.88583 1550.27496 64.74 1807.36025 1914.57556 1971.01586 1890.66574 1517.43767 64.978 1878.38246 1950.29472 1964.87006 1848.58239 1478.96019 65.216 1942.5902 1976.11504 1948.73553 1799.13252 1435.32186 65.454 1998.71335 1991.33768 1922.67795 1742.87773 1387.03821 65.692 2045.73174 1995.53741 1886.9417 1680.45492 1334.66098 65.93 2082.87525 1988.56436 1841.95128 1612.5766 1278.77815 66.168 2109.62373 1970.54405 1788.3113 1540.03089 1220.01387 66.406 2125.70707 1941.87737 1726.80653 1463.68148 1159.02853 66.644 2131.09088 1903.22731 1658.3969 1384.46769 1096.51871 66.882 2125.78916 1855.34425 1584.15266 1303.40444 1033.21722 67.12 2109.75509 1798.95173 1505.19791 1221.5638 969.88103 67.358 2083.02283 1734.79996 1422.64182 1139.95877 907.2136 67.596 2045.7637 1663.68759 1337.55224 1059.49795 845.83401 67.834 1998.28636 1586.46181 1250.95562 980.98552 786.27685 68.072 1941.03678 1504.01833 1163.83705 905.12119 728.99225 68.31 1874.59825 1417.30137 1077.14022 832.50019 674.34588 68.548 1799.69093 1327.31718 991.77623 763.61466 622.62172 68.786 1717.16928 1235.20826 908.67176 698.86108 574.03741 69.024 1628.01472 1142.22316 828.7439 638.54278 528.74946 69.262 1533.31643 1049.55424 752.77843 582.86999 486.85322 69.5 1434.26789 958.30823 681.4077 531.95978 448.38294 69.738 1332.16692 869.50627 615.11069 485.83613 413.3117 69.976 1228.41565 784.08387 554.213 444.42988 381.55146 70.214 1124.52052 702.89093 498.8868 407.57874 352.95306 70.452 1022.09227 626.69173 449.15089 375.02731 327.30617 70.69 922.84211 556.16394 404.87163 346.42795 304.34006 70.928 828.40509 491.853 365.80682 321.38232 283.75666 71.166 740.09416 434.10859 331.66678 299.49911 265.27766 71.404 658.88193 383.07992 302.11892 280.39837 248.6481 71.642 585.40073 338.71575 276.78769 263.71146 233.63634 71.88 519.94257 300.76435 255.25461 249.08108 220.03408 72.118 462.45972 268.77353 237.05824 236.16168 207.65625 72.356 412.58442 242.09066 221.69423 224.63248 196.33785 72.594 369.6667 219.87591 208.62021 214.21318 185.93 72.832 332.96312 201.27695 197.32068 204.66486 176.29972 73.07 301.7689 185.5521 187.35272 195.78998 167.32994 73.308 275.42065 172.0729 178.34698 187.43242 158.91949 73.546 253.29637 160.3241 170.00765 179.47741 150.98311 73.784 234.81547 149.90367 162.11247 171.85161 143.45143 74.022 219.43876 140.52279 154.51272 164.52111 136.27178 74.26 206.66845 132.00587 147.13326 157.47145 129.41637 74.498 196.04859 124.27702 139.96369 150.69428 122.88441 74.736 187.16764 117.2858 133.01016 144.17981 116.68676 74.974 179.65926 110.98177 126.27883 137.9142 110.84083 75.212 173.20238 105.31451 119.77585 131.87961 105.37047 75.45 167.52115 100.23359 113.50738 126.05419 100.30606 75.688 162.38498 95.68858 107.47958 120.41208 95.68444 75.926 157.6061 91.62948 101.69855 114.92575 91.54655 76.164 153.02906 88.00851 96.17016 109.5763 87.92683 76.402 148.52792 84.78063 90.89998 104.35625 84.85024 76.64 144.00623 81.90352 85.89326 99.26951 82.33228 76.878 139.39704 79.3376 81.15497 94.33141 80.379 77.116 134.66288 77.04602 76.68978 89.56867 78.98697 77.354 129.79578 74.99465 72.50204 85.01944 78.14332 77.592 124.81725 73.1521 68.59582 80.73328 77.82569 77.83 119.77831 71.48969 64.97488 76.77112 78.00229 78.068 114.75887 69.9815 61.64267 73.20495 78.63194 78.306 109.84806 68.60431 58.60237 70.10467 79.66729 78.544 105.12066 67.33765 55.85682 67.52248 81.05874 78.782 100.63571 66.16378 53.4086 65.49191 82.75463 79.02 96.4365 65.06767 51.25995 64.02788 84.70131 79.258 92.55057 64.03703 49.41284 63.12662 86.84307 79.496 88.98999 63.06232 47.86892 62.7656 89.12269 79.734 85.75698 62.13668 46.62956 62.90081 91.49217 79.972 82.84933 61.25604 45.69581 63.46604 93.92242 80.21 80.26053 60.41902 45.06842 64.39288 96.39538 80.448 77.97984 59.62697 44.74786 65.62264 98.89926 80.686 75.99224 58.88398 44.73429 67.10652 101.42839 80.924 74.27846 58.19689 45.02754 68.80561 103.98327 81.162 72.81496 57.57522 45.62719 70.69087 106.57055 81.4 71.57396 57.03127 46.53249 72.74316 109.20113 81.638 70.5234 56.58003 47.74239 74.95323 111.8757 81.876 69.62939 56.23883 49.25559 77.31932 114.58062 82.114 68.86666 56.02548 51.07074 79.83696 117.29844 82.352 68.22144 55.95778 53.18648 82.49612 120.01089 82.59 67.69146 56.05356 55.60146 85.28123 122.69885 82.828 67.28592 56.33062 58.31433 88.1712 125.34236 83.066 67.0255 56.80678 61.32373 91.13939 127.92064 83.304 66.93992 57.50079 64.62734 94.15527 130.41403 83.542 67.05978 58.43545 68.21872 97.18987 132.81037 83.78 67.4149 59.63823 72.08664 100.21687 135.10637 84.018 68.03433 61.14128 76.21511 103.21259 137.30755 84.256 68.94637 62.98144 80.58334 106.15604 139.42827 84.494 70.17851 65.2002 85.16577 109.02885 141.49173 84.732 71.7575 67.84376 89.93208 111.81534 143.52994 84.97 73.70931 70.96278 94.84714 114.50246 145.58376 85.208 76.05912 74.60235 99.87107 117.07984 147.70288 85.446 78.83108 78.787 104.9592 119.53987 149.94533 85.684 82.04266 83.5195 110.06209 121.88049 152.36667 85.922 85.69925 88.78084 115.12551 124.10768 155.00964 86.16 89.79401 94.53027 120.09046 126.23567 157.90368 86.398 94.30782 100.70525 124.89317 128.28685 161.06496 86.636 99.20931 107.22148 129.46506 130.2918 164.4964 86.874 104.4552 113.97412 133.73344 132.28878 168.18761 87.112 109.99503 120.85416 137.62967 134.31624 172.11496 87.35 115.77457 127.76023 141.09523 136.40754 176.24343 87.588 121.7359 134.59883 144.08174 138.59083 180.5411 87.826 127.8174 141.28437 146.55105 140.88903 184.98566 88.064 133.95376 147.73913 148.47519 143.31983 189.56449 88.302 140.07596 153.89327 149.83638 145.89571 194.27463 88.54 146.11129 159.68485 150.62703 148.62394 199.1228 88.778 151.98335 165.05982 150.84975 151.50918 204.12538 89.016 157.61203 169.972 150.51733 154.56728 209.30843 89.254 162.91602 174.38217 149.65374 157.82799 214.70571 89.492 167.82088 178.25495 148.29724 161.32962 220.35228 89.73 172.26075 181.55817 146.50108 165.11785 226.28322 89.968 176.17833 184.26285 144.33348 169.24578 232.5336 90.206 179.52489 186.34325 141.87762 173.77392 239.13847 90.444 182.26024 187.77681 139.23164 178.77015 246.13291 90.682 184.35307 188.54226 136.50449 184.30472 253.55146 90.92 185.78154 188.61544 133.80656 190.43888 261.42696 91.158 186.53339 187.97877 131.24831 197.22322 269.79035 91.396 186.60595 186.63619 128.94034 204.69773 278.67076 91.634 186.00612 184.61441 126.99332 212.89178 288.09539 91.872 184.75038 181.96287 125.51806 221.82411 298.0896 92.11 182.8648 178.7538 124.62543 231.50286 308.67689 92.348 180.38501 175.08216 124.42646 241.92552 319.87887 92.586 177.35623 171.06565 125.03224 253.07899 331.71528 92.824 173.83292 166.84353 126.55337 264.94009 344.20402 93.062 169.87402 162.5602 129.09167 277.48297 357.36108 93.3 165.53956 158.35341 132.73422 290.68449 371.20062 93.538 160.89059 154.35402 137.55322 304.52427 385.73489 93.776 155.98917 150.68599 143.60604 318.98476 400.9743 94.014 150.89839 147.46636 150.93514 334.05118 416.92739 94.252 145.68235 144.80521 159.56816 349.71155 433.59781 94.49 140.40615 142.8048 169.51784 365.95669 450.95969 94.728 135.13592 141.55916 180.78208 382.77758 468.94552 94.966 129.93881 141.15417 193.34389 400.15162 487.44605 95.204 124.88298 141.66746 207.17143 418.03817 506.3103 95.442 120.03761 143.16849 222.218 436.3786 525.34558 95.68 115.47288 145.7185 238.42203 455.09622 544.31747 95.918 111.26 149.37052 255.70707 474.09635 562.9498 96.156 107.4712 154.16939 273.98183 493.26626 580.94318 96.394 104.17971 160.15174 293.14016 512.47524 598.0383 96.632 101.45951 167.34795 313.06518 531.57956 614.03006 96.87 99.38465 175.78644 333.63872 550.43392 628.76873 97.108 98.0292 185.49438 354.74261 568.89302 642.16013 97.346 97.46721 196.49759 376.25866 586.81155 654.16561 97.584 97.77274 208.82062 398.06872 604.04422 664.80205 97.822 99.01982 222.4866 420.0546 620.44587 674.14146 98.06 101.28022 237.5117 442.09888 635.87915 682.28637 98.298 104.62005 253.8968 464.08589 650.2261 689.33308 98.536 109.09944 271.62683 485.90186 663.38911 695.36861 98.774 114.77256 290.67071 507.43488 675.29087 700.47071 99.012 121.68763 310.9814 528.57492 685.87441 704.70787 99.25 129.88688 332.49587 549.21382 695.10308 708.13927 99.488 139.4066 355.13513 569.2453 702.96058 710.81484 99.726 150.27709 378.80421 588.56494 709.45091 712.77563 99.964 162.52271 403.39214 607.07021 714.59843 714.05916 100.202 176.16184 428.77209 624.66045 718.4478 714.70616 100.44 191.2069 454.80217 641.23687 721.06402 714.78533 100.678 207.66435 481.32578 656.70256 722.53243 714.40548 100.916 225.53467 508.17168 670.96247 722.95868 713.71556 101.154 244.81239 535.15393 683.92345 722.46876 712.90469 101.392 265.48607 562.07193 695.49419 721.20899 712.20215 101.63 287.53657 588.71389 705.59068 719.345 711.87493 101.868 310.92842 614.87398 714.16281 717.05676 712.21533 102.106 335.60718 640.35765 721.20267 714.53702 713.51881 102.344 361.49943 664.98165 726.7445 711.99131 716.02055 102.582 388.51276 688.574 730.86472 709.63796 719.88191 102.82 416.53579 710.97399 733.6819 707.70808 725.19045 103.058 445.43817 732.03223 735.35679 706.44556 731.95988 103.296 475.07055 751.61056 736.09224 706.107 740.13017 103.534 505.26462 769.58216 736.1184 706.94813 749.57793 103.772 535.83312 785.83154 735.66237 709.19571 760.13881 104.01 566.5721 800.26017 734.94371 713.03632 771.6348 104.248 597.26435 812.79478 734.17336 718.6049 783.91108 104.486 627.6796 823.38807 733.55358 725.98369 796.83901 104.724 657.5746 832.01868 733.27791 735.20235 810.31611 104.962 686.69307 838.6912 733.53121 746.23784 824.26614 105.2 714.76642 843.43658 734.48949 759.01527 838.63808 105.438 741.52852 846.32026 736.31661 773.42344 853.38668 105.676 766.72981 847.45004 739.16113 789.32987 868.45365 105.914 790.13789 846.97633 743.15622 806.58134 883.76167 106.152 811.53748 845.09219 748.41963 825.00389 899.21055 106.39 830.73045 842.03331 755.05369 844.40285 914.6772 106.628 847.5358 838.07802 763.14532 864.56283 930.01561 106.866 861.78969 833.54728 772.76603 885.24769 945.05684 107.104 873.35012 828.80007 783.9719 906.20352 959.61121 107.342 882.1296 824.20116 796.80363 927.17894 973.48366 107.58 888.11073 820.10413 811.28109 947.9347 986.48292 107.818 891.35485 816.83405 827.37668 968.24874 998.43381 108.056 892.0047 814.68224 845.00711 987.91769 1009.18104 108.294 890.2844 813.90623 864.03335 1006.75689 1018.58924 108.532 886.49949 814.7298 884.26069 1024.60039 1026.54292 108.77 881.03689 817.34292 905.43872 1041.30094 1032.94651 109.008 874.3405 821.89656 927.27305 1056.71948 1037.72873 109.246 866.8418 828.48769 949.45886 1070.69528 1040.85488 109.484 858.9476 837.15667 971.70148 1083.05422 1042.3186 109.722 851.04002 847.88725 993.74683 1093.63682 1042.11993 109.96 843.47648 860.60655 1015.38519 1102.30163 1040.26251 110.198 836.58971 875.18507 1036.45116 1108.92527 1036.75359 110.436 830.68778 891.43671 1056.82369 1113.40245 1031.604 110.674 826.05405 909.11976 1076.42517 1115.64626 1024.82793 110.912 822.94719 927.97235 1095.18979 1115.60014 1016.43335 111.15 821.60051 947.75557 1113.02485 1113.25173 1006.41092 111.388 822.20711 968.24793 1129.81175 1108.61814 994.75276 111.626 824.90586 989.2376 1145.40903 1101.73099 981.47083 111.864 829.78076 1010.52204 1159.65258 1092.63584 966.59761 112.102 836.86097 1031.90804 1172.35561 1081.3922 950.18614 112.34 846.12082 1053.21171 1183.30863 1068.07348 932.31001 112.578 857.4836 1074.25567 1192.28329 1052.7675 913.06359 112.816 870.85887 1094.84158 1199.0696 1035.58108 892.56454 113.054 886.15881 1114.73922 1203.497 1016.63973 870.95298 113.292 903.26584 1133.7185 1205.4346 996.0673 848.37616 113.53 922.01874 1151.56306 1204.79117 973.97744 824.98179 113.768 942.21266 1168.07031 1201.51512 950.47351 800.91799 114.006 963.59908 1183.05144 1195.59456 925.64863 776.33334 114.244 985.88581 1196.33141 1187.05725 899.58567 751.37684 114.482 1008.73703 1207.74705 1175.97062 872.35722 726.19792 114.72 1031.77328 1217.14003 1162.44173 844.02563 700.94644 114.958 1054.59583 1224.36047 1146.60558 814.65353 675.76828 115.196 1076.85613 1229.28192 1128.59168 784.33371 650.79302 115.434 1098.26805 1231.80395 1108.51813 753.19447 626.13177 115.672 1118.6079 1231.85221 1086.49164 721.39957 601.87716 115.91 1137.7144 1229.37838 1062.60753 689.14826 578.10334 116.148 1155.48819 1224.36045 1036.94958 656.67504 554.86602 116.386 1171.85752 1216.81798 1009.58194 624.23356 532.20242 116.624 1186.72395 1206.83532 980.53715 592.07094 510.13157 116.862 1199.95759 1194.52832 949.84664 560.41354 488.66384 117.1 1211.39705 1180.00087 917.57953 529.45237 467.81297 117.338 1220.84944 1163.34218 883.84502 499.34218 447.59684 117.576 1228.09041 1144.62682 848.79241 470.20145 428.03741 117.814 1232.8641 1123.91468 812.61107 442.11242 409.16078 118.052 1234.8895 1101.25102 775.53046 415.12277 390.99716 118.29 1233.94238 1076.66644 737.82012 389.26787 373.58086 118.528 1229.90889 1050.17969 699.78586 364.58585 356.95009 118.766 1222.74946 1021.82516 661.73253 341.11331 341.14441 119.004 1212.4777 991.6684 623.94295 318.88274 326.20342 119.242 1199.16014 959.8063 586.6777 297.9225 312.16671 119.48 1182.91627 926.3671 550.17505 278.25676 299.07389 119.718 1163.91852 891.5104 514.65107 259.90559 286.96453 119.956 1142.38197 855.42293 480.29876 242.88303 275.87529 120.194 1118.51557 818.29861 447.2846 227.18836 265.82592 120.432 1092.50769 780.33458 415.74746 212.80348 256.81511 120.67 1064.52608 741.73819 385.79861 199.69294 248.82051 120.908 1034.71788 702.72865 357.5217 187.80389 241.79874 121.146 1003.20964 663.53704 330.97278 177.06611 235.68537 121.384 970.10731 624.40627 306.1803 167.39201 230.39492 121.622 935.49622 585.59112 283.14511 158.67664 225.82096 121.86 899.44112 547.35823 261.84044 150.79766 221.84625 122.098 861.98668 509.98584 242.21205 143.6156 218.36242 122.336 823.19177 473.74853 224.18635 136.98993 215.27227 122.574 783.18377 438.89295 207.68327 130.80445 212.48975 122.812 742.16337 405.6357 192.61737 124.96952 209.93995 123.05 700.40457 374.16334 178.89791 119.42211 207.55911 123.288 658.25468 344.63233 166.42878 114.12578 205.29464 123.526 616.13381 317.1691 155.10896 109.07066 203.10513 123.764 574.52607 291.87002 144.83979 104.27347 200.96152 124.002 533.96597 268.8014 135.53102 99.7758 198.84796 124.24 494.95616 247.99948 127.10102 95.62191 196.76185 124.478 457.91009 229.47046 119.47675 91.84314 194.71388 124.716 423.15078 213.19045 112.59377 88.45761 192.728 124.954 390.91089 199.10553 106.39628 85.4702 190.8414 125.192 361.33265 187.13173 100.83704 82.87258 189.10456 125.43 334.4679 177.15497 95.87567 80.64319 187.57633 125.668 310.27808 169.03117 91.46847 78.74724 186.2953 125.906 288.64451 162.59036 87.56556 77.13857 185.27222 126.144 269.41719 157.65666 84.1144 75.76841 184.50401 ** DFT Simulated THz Spectrum (cm^-1, cm^-1 M^-1) 0 0.5866 0.08509 0.58863 0.17019 0.59068 0.25528 0.59273 0.34038 0.5948 0.42547 0.59688 0.51057 0.59897 0.59566 0.60107 0.68076 0.60319 0.76585 0.60532 0.85094 0.60747 0.93604 0.60962 1.02113 0.61179 1.10623 0.61398 1.19132 0.61618 1.27642 0.61839 1.36151 0.62062 1.4466 0.62286 1.5317 0.62511 1.61679 0.62738 1.70189 0.62966 1.78698 0.63196 1.87208 0.63428 1.95717 0.6366 2.04226 0.63895 2.12736 0.64131 2.21245 0.64368 2.29755 0.64607 2.38264 0.64848 2.46774 0.6509 2.55283 0.65334 2.63792 0.6558 2.72302 0.65827 2.80811 0.66076 2.89321 0.66327 2.9783 0.6658 3.0634 0.66834 3.14849 0.6709 3.23358 0.67348 3.31868 0.67607 3.40377 0.67869 3.48887 0.68132 3.57396 0.68398 3.65906 0.68665 3.74415 0.68934 3.82925 0.69205 3.91434 0.69478 3.99944 0.69754 4.08453 0.70031 4.16963 0.7031 4.25472 0.70592 4.33982 0.70875 4.42491 0.71161 4.51001 0.71449 4.5951 0.71739 4.6802 0.72032 4.76529 0.72327 4.85039 0.72624 4.93548 0.72924 5.02057 0.73225 5.10567 0.7353 5.19076 0.73837 5.27586 0.74146 5.36095 0.74458 5.44605 0.74773 5.53114 0.7509 5.61623 0.7541 5.70133 0.75732 5.78642 0.76058 5.87152 0.76386 5.95661 0.76717 6.04171 0.77051 6.1268 0.77388 6.21189 0.77728 6.29699 0.78071 6.38208 0.78417 6.46718 0.78767 6.55227 0.79119 6.63737 0.79475 6.72246 0.79834 6.80755 0.80197 6.89265 0.80563 6.97775 0.80933 7.06284 0.81306 7.14793 0.81683 7.23303 0.82064 7.31812 0.82449 7.40322 0.82838 7.48831 0.8323 7.57341 0.83627 7.6585 0.84028 7.7436 0.84433 7.82869 0.84842 7.91379 0.85256 7.99888 0.85674 8.08398 0.86098 8.16907 0.86525 8.25417 0.86958 8.33927 0.87396 8.42434 0.87838 8.50942 0.88286 8.59457 0.8874 8.67965 0.89199 8.76472 0.89663 8.8498 0.90133 8.93495 0.90609 9.02003 0.91091 9.1051 0.91579 9.19018 0.92074 9.27533 0.92575 9.36041 0.93083 9.44548 0.93598 9.53056 0.9412 9.61571 0.94649 9.70079 0.95186 9.78586 0.9573 9.87094 0.96282 9.95609 0.96843 10.04117 0.97412 10.12624 0.9799 10.21132 0.98576 10.29647 0.99173 10.38155 0.99778 10.46662 1.00393 10.5517 1.01019 10.63685 1.01656 10.72193 1.02303 10.807 1.02961 10.89207 1.03631 10.97723 1.04314 11.06231 1.05008 11.14738 1.05716 11.23245 1.06437 11.31761 1.07173 11.40269 1.07923 11.48776 1.08688 11.57283 1.09468 11.65799 1.10266 11.74307 1.1108 11.82814 1.11912 11.91321 1.12763 11.99837 1.13633 12.08345 1.14523 12.16852 1.15434 12.25359 1.16367 12.33875 1.17324 12.42383 1.18304 12.5089 1.19309 12.59397 1.20341 12.67913 1.21401 12.76421 1.2249 12.84928 1.23609 12.93435 1.2476 13.01951 1.25946 13.10459 1.27167 13.18966 1.28425 13.27473 1.29723 13.35989 1.31064 13.44497 1.32448 13.53004 1.33879 13.61511 1.35359 13.70019 1.36891 13.78535 1.38481 13.87042 1.40128 13.95549 1.41838 14.04057 1.43614 14.12573 1.45463 14.2108 1.47386 14.29587 1.4939 14.38095 1.5148 14.46611 1.53664 14.55118 1.55944 14.63625 1.58331 14.72133 1.60831 14.80649 1.63455 14.89156 1.66207 14.97663 1.69101 15.06171 1.72146 15.14687 1.75359 15.23194 1.78745 15.31701 1.82323 15.40209 1.86109 15.48716 1.90119 15.57232 1.94378 15.65739 1.98897 15.74247 2.03705 15.82754 2.08827 15.9127 2.14297 15.99777 2.20135 16.08285 2.26381 16.16792 2.33072 16.25308 2.40257 16.33815 2.47966 16.42323 2.56257 16.5083 2.65183 16.59346 2.74812 16.67853 2.85188 16.76361 2.96386 16.84868 3.08477 16.93384 3.21547 17.01891 3.35642 17.10399 3.50847 17.18906 3.67226 17.27414 3.84834 17.35929 4.03726 17.44437 4.23877 17.52944 4.45276 17.61452 4.67843 17.69967 4.91453 17.78475 5.15828 17.86982 5.40657 17.9549 5.65494 18.04005 5.89796 18.12513 6.1284 18.2102 6.33887 18.29528 6.52135 18.38043 6.66816 18.46551 6.77218 18.55058 6.82853 18.63566 6.83454 18.72081 6.79023 18.80589 6.69852 18.89096 6.56457 18.97604 6.39529 19.06111 6.19852 19.14627 5.98206 19.23134 5.75393 19.31642 5.52061 19.40149 5.28769 19.48665 5.05935 19.57172 4.8393 19.6568 4.62958 19.74187 4.43163 19.82703 4.24604 19.9121 4.07343 19.99718 3.91348 20.08225 3.76583 20.16741 3.62979 20.25248 3.50496 20.33756 3.39051 20.42263 3.2857 20.50779 3.18973 20.59286 3.10208 20.67794 3.02199 20.76301 2.94884 20.84808 2.88205 20.93324 2.82104 21.01832 2.76542 21.10339 2.7147 21.18846 2.66847 21.27362 2.6263 21.3587 2.58795 21.44377 2.55306 21.52884 2.52136 21.614 2.49257 21.69908 2.46652 21.78415 2.44296 21.86922 2.42172 21.95438 2.40259 22.03946 2.38547 22.12453 2.37018 22.2096 2.35661 22.29476 2.34463 22.37984 2.33415 22.46491 2.32506 22.54998 2.31727 22.63506 2.31071 22.72022 2.30529 22.80529 2.30096 22.89036 2.29764 22.97544 2.2953 23.0606 2.29386 23.14567 2.29328 23.23074 2.29353 23.31582 2.29456 23.40098 2.29633 23.48605 2.29881 23.57112 2.30197 23.6562 2.30578 23.74136 2.31022 23.82643 2.31526 23.9115 2.32088 23.99658 2.32705 24.08174 2.33377 24.16681 2.34101 24.25188 2.34875 24.33696 2.35699 24.42203 2.36571 24.50719 2.37491 24.59226 2.38455 24.67734 2.39465 24.76241 2.40518 24.84757 2.41616 24.93264 2.42755 25.01772 2.43936 25.10279 2.45158 25.18795 2.46422 25.27302 2.47725 25.3581 2.49069 25.44317 2.50452 25.52833 2.51876 25.6134 2.53338 25.69848 2.54839 25.78355 2.5638 25.86871 2.5796 25.95378 2.59579 26.03886 2.61236 26.12393 2.62933 26.20901 2.64669 26.29416 2.66446 26.37924 2.68261 26.46431 2.70116 26.54939 2.72012 26.63454 2.7395 26.71962 2.75927 26.80469 2.77945 26.88977 2.80005 26.97492 2.8211 27.06 2.84255 27.14507 2.86444 27.23015 2.88677 27.3153 2.90957 27.40038 2.9328 27.48545 2.95649 27.57053 2.98064 27.65568 3.0053 27.74076 3.03042 27.82583 3.05603 27.91091 3.08214 27.99598 3.10876 28.08114 3.13593 28.16621 3.16361 28.25129 3.19183 28.33636 3.2206 28.42152 3.24998 28.50659 3.2799 28.59167 3.31041 28.67674 3.34153 28.7619 3.3733 28.84697 3.40568 28.93205 3.4387 29.01712 3.47239 29.10228 3.5068 29.18735 3.54187 29.27243 3.57767 29.3575 3.6142 29.44266 3.65152 29.52773 3.68959 29.61281 3.72845 29.69788 3.76814 29.78295 3.80866 29.86811 3.8501 29.95319 3.89239 30.03826 3.9356 30.12333 3.97976 30.20849 4.02493 30.29357 4.07107 30.37864 4.11824 30.46371 4.16648 30.54887 4.21588 30.63395 4.26636 30.71902 4.31802 30.80409 4.37089 30.88925 4.42507 30.97433 4.48049 31.0594 4.53725 31.14447 4.5954 31.22963 4.65504 31.31471 4.71611 31.39978 4.77872 31.48485 4.84292 31.56993 4.90878 31.65509 4.97642 31.74016 5.04577 31.82523 5.11697 31.91031 5.19009 31.99547 5.26528 32.08054 5.34246 32.16561 5.42181 32.25069 5.50339 32.33584 5.5874 32.42092 5.67376 32.50599 5.76265 32.59107 5.85418 32.67622 5.94857 32.7613 6.04575 32.84637 6.14594 32.93145 6.24926 33.0166 6.35598 33.10168 6.46604 33.18675 6.5797 33.27183 6.69712 33.3569 6.8185 33.44206 6.94415 33.52713 7.07404 33.61221 7.20849 33.69728 7.34775 33.78244 7.4922 33.86751 7.64183 33.95259 7.79706 34.03766 7.95819 34.12282 8.12572 34.20789 8.29965 34.29297 8.48053 34.37804 8.66875 34.4632 8.86494 34.54827 9.06916 34.63335 9.28211 34.71842 9.5043 34.80358 9.73655 34.88865 9.97902 34.97373 10.2326 35.0588 10.498 35.14388 10.77601 35.22903 11.06776 35.31411 11.3736 35.39918 11.69479 35.48426 12.03242 35.56941 12.38801 35.65449 12.76214 35.73956 13.15655 35.82464 13.57275 35.90979 14.01285 35.99487 14.47779 36.07994 14.96999 36.16502 15.49161 36.25017 16.04559 36.33525 16.63348 36.42032 17.25867 36.5054 17.92432 36.59055 18.63463 36.67563 19.39204 36.7607 20.20143 36.84578 21.06745 36.93085 21.99521 37.01601 22.99134 37.10108 24.06009 37.18616 25.2092 37.27123 26.44611 37.35639 27.78034 37.44146 29.21817 37.52654 30.77051 37.61161 32.44775 37.69677 34.26284 37.78184 36.22402 37.86692 38.34524 37.95199 40.63897 38.03715 43.12009 38.12222 45.79546 38.2073 48.67766 38.29237 51.77445 38.37753 55.09309 38.4626 58.62538 38.54768 62.36495 38.63275 66.29191 38.71782 70.37318 38.80298 74.56372 38.88806 78.7876 38.97313 82.96109 39.0582 86.97669 39.14336 90.71353 39.22843 94.02923 39.31351 96.79147 39.39858 98.87533 39.48374 100.18131 39.56881 100.6432 39.65389 100.24408 39.73896 99.0129 39.82412 97.01997 39.90919 94.37626 39.99427 91.2089 40.07934 87.655 40.1645 83.84444 40.24957 79.90614 40.33465 75.94021 40.41972 72.03033 40.5048 68.24038 40.58995 64.61272 40.67503 61.18476 40.7601 57.97065 40.84518 54.97835 40.93033 52.20597 41.01541 49.6544 41.10048 47.31282 41.18556 45.171 41.27071 43.21564 41.35579 41.43857 41.44086 39.82579 41.52594 38.36564 41.61109 37.04578 41.69617 35.85835 41.78124 34.79234 41.86632 33.83889 41.95147 32.98913 42.03655 32.2374 42.12162 31.57626 42.2067 30.99982 42.29177 30.50287 42.37693 30.0804 42.462 29.72921 42.54708 29.44532 42.63215 29.2257 42.71731 29.06769 42.80238 28.96946 42.88746 28.9291 42.97253 28.94529 43.05769 29.01718 43.14276 29.14403 43.22784 29.32564 43.31291 29.56211 43.39807 29.8542 43.48314 30.20214 43.56822 30.60732 43.65329 31.07125 43.73845 31.59636 43.82352 32.18388 43.9086 32.83698 43.99367 33.55879 44.07875 34.35288 44.1639 35.22424 44.24898 36.1758 44.33405 37.21358 44.41913 38.34344 44.50428 39.57316 44.58936 40.90764 44.67443 42.35612 44.75951 43.92758 44.84466 45.63367 44.92974 47.48197 45.01481 49.48609 45.09989 51.65909 45.18504 54.01761 45.27012 56.57241 45.35519 59.34209 45.44027 62.344 45.52542 65.59948 45.6105 69.12055 45.69557 72.92838 45.78064 77.04007 45.86572 81.47054 45.95088 86.23588 46.03595 91.33253 46.12102 96.76268 46.2061 102.51319 46.29126 108.56285 46.37633 114.85518 46.4614 121.33086 46.54648 127.90243 46.63164 134.46633 46.71671 140.8801 46.80178 147.00735 46.88686 152.70246 46.97202 157.83536 47.05709 162.2873 47.14216 165.9952 47.22724 168.94078 47.3124 171.16074 47.39747 172.73413 47.48254 173.78319 47.56762 174.44731 47.65269 174.86681 47.73785 175.16556 47.82292 175.4353 47.908 175.72696 47.99307 176.04387 48.07823 176.34156 48.1633 176.53069 48.24838 176.48794 48.33345 176.06837 48.41861 175.12182 48.50368 173.51634 48.58876 171.15112 48.67383 167.97375 48.75899 163.98266 48.84406 159.24278 48.92914 153.85369 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197.16307 0.09946 197.24772 0.09933 197.33321 0.0992 197.41787 0.09908 197.50336 0.09895 197.58802 0.09882 197.67351 0.0987 197.75817 0.09857 197.84366 0.09845 197.92832 0.09832 198.01381 0.0982 198.0993 0.09807 198.18396 0.09795 198.26945 0.09782 198.3541 0.0977 198.43959 0.09757 198.52425 0.09745 198.60974 0.09733 198.6944 0.0972 198.77989 0.09708 198.86455 0.09696 198.95004 0.09684 199.0347 0.09671 199.12019 0.09659 199.20485 0.09647 199.29034 0.09635 199.375 0.09623 199.46048 0.09611 199.54514 0.09599 199.63063 0.09587 199.71529 0.09575 199.80078 0.09562 199.88627 0.0955 199.97093 0.09539 200.05642 0.09527 200.14108 0.09515 200.22657 0.09503 200.31123 0.09491 200.39672 0.09479 200.48138 0.09467 200.56686 0.09455 200.65152 0.09444 200.73701 0.09432 200.82167 0.0942 200.90716 0.09408 200.99182 0.09397 201.07731 0.09385 201.16197 0.09373 201.24746 0.09362 201.33212 0.0935 201.41761 0.09339 201.50227 0.09327 201.58776 0.09316 201.67324 0.09304 201.7579 0.09293 201.84339 0.09281 201.92805 0.0927 202.01354 0.09258 202.0982 0.09247 202.18369 0.09235 202.26835 0.09224 202.35384 0.09213 202.4385 0.09201 202.52399 0.0919 202.60865 0.09179 202.69414 0.09167 202.77879 0.09156 202.86428 0.09145 202.94894 0.09134 203.03443 0.09123 203.11909 0.09111 203.20458 0.091 203.28924 0.09089 203.37473 0.09078 203.46022 0.09067 203.54488 0.09056 203.63037 0.09045 203.71503 0.09034 203.80052 0.09023 203.88518 0.09012 203.97066 0.09001 204.05532 0.0899 204.14081 0.08979 204.22547 0.08968 204.31096 0.08957 204.39562 0.08947 204.48111 0.08936 204.56577 0.08925 204.65126 0.08914 204.73592 0.08903 204.82141 0.08892 204.90607 0.08882 204.99156 0.08871 205.07621 0.0886 205.1617 0.0885 205.24719 0.08839 205.33185 0.08828 205.41734 0.08818 205.502 0.08807 205.58749 0.08797 205.67215 0.08786 205.75764 0.08775 205.8423 0.08765 205.92779 0.08754 206.01245 0.08744 206.09794 0.08733 206.18259 0.08723 206.26808 0.08713 206.35274 0.08702 206.43823 0.08692 206.52289 0.08681 206.60838 0.08671 206.69304 0.08661 206.77853 0.0865 206.86319 0.0864 206.94868 0.0863 207.03417 0.0862 207.11883 0.08609 207.20432 0.08599 207.28897 0.08589 207.37446 0.08579 207.45912 0.08569 207.54461 0.08558 207.62927 0.08548 207.71476 0.08538 207.79942 0.08528 207.88491 0.08518 207.96957 0.08508 208.05506 0.08498 208.13972 0.08488 208.22521 0.08478 208.30987 0.08468 208.39535 0.08458 208.48001 0.08448 208.5655 0.08438 208.65016 0.08428 208.73565 0.08418 208.82114 0.08408 208.9058 0.08398 208.99129 0.08389 209.07595 0.08379 209.16144 0.08369 209.2461 0.08359 209.33159 0.08349 209.41625 0.0834 209.50173 0.0833 209.58639 0.0832 209.67188 0.0831 209.75654 0.08301 209.84203 0.08291 209.92669 0.08281 210.01218 0.08272 210.09684 0.08262 210.18233 0.08253 210.26699 0.08243 210.35248 0.08233 210.43714 0.08224 210.52263 0.08214 210.60811 0.08205 210.69277 0.08195 210.77826 0.08186 210.86292 0.08176 210.94841 0.08167 211.03307 0.08157 211.11856 0.08148 211.20322 0.08139 211.28871 0.08129 211.37337 0.0812 211.45886 0.0811 211.54352 0.08101 211.62901 0.08092 211.71366 0.08083 211.79915 0.08073 211.88381 0.08064 211.9693 0.08055 212.05396 0.08045 212.13945 0.08036 212.22411 0.08027 212.3096 0.08018 212.39509 0.08009 212.47975 0.07999 212.56524 0.0799 212.6499 0.07981 212.73539 0.07972 212.82004 0.07963 212.90553 0.07954 212.99019 0.07945 213.07568 0.07936 213.16034 0.07927 213.24583 0.07918 213.33049 0.07909 213.41598 0.079 213.50147 0.07891 213.58613 0.07882 213.67162 0.07873 213.75628 0.07864 213.84177 0.07855 213.92642 0.07846 214.01191 0.07837 214.09657 0.07828 214.18206 0.07819 214.26672 0.07811 214.35221 0.07802 214.43687 0.07793 214.52236 0.07784 214.60785 0.07775 214.69251 0.07767 214.778 0.07758 214.86266 0.07749 214.94815 0.0774 215.0328 0.07732 215.11829 0.07723 215.20295 0.07714 215.28844 0.07706 215.3731 0.07697 215.45859 0.07688 215.54325 0.0768 215.62874 0.07671 215.71423 0.07663 215.79889 0.07654 215.88438 0.07645 215.96904 0.07637 216.05453 0.07628 216.13918 0.0762 216.22467 0.07611 216.30933 0.07603 216.39482 0.07594 216.47948 0.07586 216.56497 0.07577 216.64963 0.07569 216.73512 0.07561 216.82061 0.07552 216.90527 0.07544 216.99076 0.07535 217.07542 0.07527 217.16091 0.07519 217.24556 0.0751 217.33105 0.07502 217.41571 0.07494 217.5012 0.07486 217.58586 0.07477 217.67135 0.07469 217.75684 0.07461 217.8415 0.07453 217.92699 0.07444 218.01165 0.07436 218.09714 0.07428 218.1818 0.0742 218.26729 0.07412 218.35194 0.07403 218.43743 0.07395 218.52209 0.07387 218.60758 0.07379 218.69224 0.07371 218.77773 0.07363 218.86239 0.07355 218.94788 0.07347 219.03337 0.07339 219.11803 0.07331 219.20352 0.07323 219.28818 0.07315 219.37367 0.07307 219.45832 0.07299 219.54381 0.07291 219.62847 0.07283 219.71396 0.07275 219.79862 0.07267 219.88411 0.07259 219.9696 0.07251 220.05426 0.07243 220.13975 0.07235 220.22441 0.07227 220.3099 0.0722 220.39456 0.07212 220.48005 0.07204 220.5647 0.07196 220.65019 0.07188 220.73485 0.07181 220.82034 0.07173 220.905 0.07165 220.99049 0.07157 221.07598 0.07149 221.16064 0.07142 221.24613 0.07134 221.33079 0.07126 221.41628 0.07119 221.50094 0.07111 221.58643 0.07103 221.67108 0.07096 221.75657 0.07088 221.84123 0.0708 221.92672 0.07073 222.01138 0.07065 222.09687 0.07058 222.18236 0.0705 222.26702 0.07043 222.35251 0.07035 222.43717 0.07027 222.52266 0.0702 222.60732 0.07012 222.69281 0.07005 222.77746 0.06997 222.86295 0.0699 222.94761 0.06982 223.0331 0.06975 223.11776 0.06968 223.20325 0.0696 223.28874 0.06953 223.3734 0.06945 223.45889 0.06938 223.54355 0.06931 223.62904 0.06923 223.7137 0.06916 223.79919 0.06908 223.88385 0.06901 223.96933 0.06894 224.05399 0.06887 224.13948 0.06879 224.22414 0.06872 224.30963 0.06865 224.39512 0.06857 224.47978 0.0685 224.56527 0.06843 224.64993 0.06836 224.73542 0.06828 224.82008 0.06821 224.90557 0.06814 224.99023 0.06807 225.07571 0.068 225.16037 0.06793 225.24586 0.06785 225.33052 0.06778 225.41601 0.06771 225.5015 0.06764 225.58616 0.06757 225.67165 0.0675 225.75631 0.06743 225.8418 0.06736 225.92646 0.06729 226.01195 0.06722 226.09661 0.06715 226.18209 0.06708 226.26675 0.06701 226.35224 0.06694 226.4369 0.06687 226.52239 0.0668 226.60788 0.06673 226.69254 0.06666 226.77803 0.06659 226.86269 0.06652 226.94818 0.06645 227.03284 0.06638 227.11833 0.06631 227.20299 0.06624 227.28847 0.06617 227.37313 0.0661 227.45862 0.06604 227.54411 0.06597 227.62877 0.0659 227.71426 0.06583 227.79892 0.06576 227.88441 0.06569 227.96907 0.06563 228.05456 0.06556 228.13922 0.06549 ** DFT Simulated Raman Spectrum (cm^-1, a.u.) 0 9.17624 0.08715 9.20497 0.17429 9.23387 0.26144 9.26294 0.34858 9.29218 0.43573 9.3216 0.52287 9.35119 0.61002 9.38096 0.69717 9.41092 0.78431 9.44105 0.87145 9.47137 0.9586 9.50187 1.04575 9.53256 1.1329 9.56344 1.22004 9.59452 1.30719 9.62578 1.39433 9.65724 1.48147 9.6889 1.56862 9.72076 1.65577 9.75282 1.74292 9.78509 1.83006 9.81756 1.91721 9.85025 2.00435 9.88314 2.09149 9.91625 2.17864 9.94957 2.26579 9.98311 2.35294 10.01688 2.44008 10.05086 2.52723 10.08507 2.61437 10.11951 2.70151 10.15418 2.78866 10.18909 2.87581 10.22423 2.96296 10.25962 3.0501 10.29524 3.13725 10.33112 3.22439 10.36723 3.31153 10.4036 3.39868 10.44023 3.48582 10.47711 3.57298 10.51426 3.66012 10.55167 3.74727 10.58934 3.83441 10.62729 3.92155 10.66551 4.0087 10.70401 4.09584 10.74279 4.18299 10.78185 4.27014 10.82121 4.35729 10.86085 4.44443 10.90079 4.53157 10.94103 4.61872 10.98158 4.70586 11.02244 4.79301 11.06361 4.88016 11.10509 4.96731 11.1469 5.05445 11.18903 5.14159 11.23149 5.22874 11.27429 5.31588 11.31742 5.40303 11.36091 5.49018 11.40474 5.57733 11.44892 5.66447 11.49347 5.75161 11.53837 5.83876 11.58366 5.9259 11.62931 6.01305 11.67535 6.1002 11.72177 6.18735 11.76859 6.27449 11.81581 6.36163 11.86342 6.44878 11.91146 6.53592 11.95991 6.62307 12.00879 6.71021 12.05809 6.79737 12.10784 6.88451 12.15803 6.97165 12.20867 7.0588 12.25977 7.14595 12.31135 7.23309 12.36339 7.32023 12.41591 7.40738 12.46894 7.49453 12.52245 7.58168 12.57649 7.66882 12.63103 7.75597 12.6861 7.84311 12.74171 7.93026 12.79786 8.0174 12.85457 8.10455 12.91184 8.1917 12.96968 8.27885 13.02812 8.36599 13.08714 8.45314 13.14678 8.54029 13.20704 8.62741 13.26791 8.71454 13.32942 8.80175 13.39164 8.88888 13.45448 8.976 13.51799 9.06312 13.5822 9.15034 13.64718 9.23746 13.71282 9.32459 13.77919 9.41171 13.84631 9.49892 13.91427 9.58605 13.98295 9.67317 14.05242 9.76029 14.12272 9.84751 14.19391 9.93463 14.26589 10.02176 14.33873 10.10888 14.41247 10.19609 14.48719 10.28322 14.56277 10.37034 14.63929 10.45746 14.71679 10.54468 14.79536 10.6318 14.87487 10.71893 14.95542 10.80605 15.03703 10.89326 15.11982 10.98039 15.20364 11.06751 15.28861 11.15464 15.37475 11.24185 15.46218 11.32897 15.55075 11.4161 15.64059 11.50322 15.73172 11.59043 15.82426 11.67756 15.91808 11.76468 16.0133 11.85181 16.10995 11.93901 16.20817 12.02614 16.30781 12.11327 16.409 12.20039 16.51178 12.2876 16.61631 12.37473 16.72243 12.46185 16.83027 12.54898 16.9399 12.63618 17.05147 12.72331 17.16483 12.81044 17.28012 12.89756 17.39742 12.98477 17.51689 13.0719 17.63837 13.15902 17.76204 13.24615 17.88796 13.33335 18.01633 13.42048 18.14698 13.50761 18.2801 13.59473 18.41577 13.68194 18.55421 13.76906 18.69524 13.85619 18.83908 13.94332 18.98582 14.03044 19.13555 14.11765 19.28854 14.20478 19.44459 14.2919 19.60395 14.37903 19.76675 14.46623 19.93325 14.55336 20.10327 14.64049 20.27709 14.72761 20.45485 14.81482 20.63687 14.90195 20.82293 14.98907 21.01338 15.0762 21.20837 15.1634 21.40826 15.25053 21.61283 15.33766 21.82246 15.42478 22.03734 15.51199 22.25787 15.59911 22.48384 15.68624 22.71565 15.77337 22.95353 15.86049 23.1977 15.9477 23.44865 16.03483 23.70612 16.12195 23.9706 16.20907 24.24234 16.29629 24.52189 16.38341 24.80897 16.47054 25.10411 16.55766 25.40759 16.64487 25.72001 16.732 26.04103 16.81912 26.37126 16.90624 26.71097 16.99346 27.06079 17.08058 27.42034 17.16771 27.79022 17.25483 28.17071 17.34204 28.56248 17.42917 28.96502 17.51629 29.37897 17.60341 29.80456 17.69054 30.24204 17.77775 30.6921 17.86488 31.15406 17.952 31.6286 18.03912 32.11594 18.12634 32.61681 18.21346 33.13048 18.30059 33.65769 18.38771 34.19876 18.47492 34.75457 18.56205 35.32443 18.64917 35.90934 18.73629 36.50982 18.82351 37.1271 18.91063 37.76068 18.99776 38.41196 19.08488 39.08182 19.17209 39.77197 19.25922 40.48213 19.34634 41.21417 19.43347 41.96934 19.52059 42.74897 19.6078 43.55522 19.69493 44.38794 19.78205 45.24929 19.86917 46.14066 19.95639 47.06431 20.04351 48.01968 20.13064 49.00882 20.21776 50.03273 20.30497 51.09329 20.3921 52.18905 20.47922 53.32138 20.56634 54.49033 20.65356 55.69679 20.74068 56.9377 20.82781 58.21305 20.91493 59.52117 21.00214 60.86112 21.08927 62.2274 21.17639 63.61772 21.26352 65.02775 21.35064 66.45235 21.43785 67.88698 21.52498 69.32201 21.6121 70.75115 21.69922 72.16586 21.78644 73.55812 21.87356 74.91515 21.96069 76.22759 22.04781 77.48426 22.13502 78.67479 22.22215 79.78528 22.30927 80.80552 22.39639 81.72456 22.48361 82.53287 22.57073 83.21965 22.65786 83.77782 22.74498 84.20096 22.83219 84.48465 22.91932 84.62558 23.00644 84.62334 23.09357 84.47923 23.18069 84.19649 23.2679 83.77978 23.35503 83.23673 23.44215 82.57529 23.52927 81.80497 23.61649 80.9353 23.70361 79.97908 23.79074 78.94695 23.87786 77.85044 23.96507 76.69982 24.0522 75.50839 24.13932 74.28558 24.22644 73.04126 24.31366 71.78334 24.40078 70.52258 24.48791 69.26523 24.57503 68.01791 24.66224 66.78519 24.74937 65.57445 24.83649 64.38869 24.92362 63.23141 25.01074 62.10544 25.09795 61.01199 25.18508 59.95492 25.2722 58.93441 25.35932 57.9513 25.44654 57.00518 25.53366 56.09808 25.62079 55.22898 25.70791 54.39759 25.79512 53.60268 25.88225 52.84519 25.96937 52.12358 26.0565 51.43703 26.14371 50.78402 26.23083 50.16486 26.31796 49.57792 26.40508 49.0222 26.49229 48.49617 26.57942 47.99984 26.66654 47.53169 26.75367 47.0907 26.84079 46.67591 26.928 46.28599 27.01513 45.92077 27.10225 45.57897 27.18937 45.25972 27.27659 44.96189 27.36371 44.68527 27.45084 44.42879 27.53796 44.1917 27.62517 43.9731 27.7123 43.77274 27.79942 43.58975 27.88655 43.42354 27.97376 43.27336 28.06088 43.13898 28.14801 43.01972 28.23513 42.91507 28.32234 42.82449 28.40947 42.74771 28.49659 42.68422 28.58372 42.63362 28.67084 42.59555 28.75805 42.56963 28.84518 42.55559 28.9323 42.55308 29.01942 42.56183 29.10664 42.58157 29.19376 42.61202 29.28089 42.65295 29.36801 42.70416 29.45522 42.76549 29.54235 42.83664 29.62947 42.9175 29.7166 43.00789 29.80381 43.10779 29.89093 43.21685 29.97806 43.33506 30.06518 43.4623 30.15239 43.59862 30.23952 43.74366 30.32664 43.89749 30.41377 44.06004 30.50089 44.23125 30.5881 44.41127 30.67523 44.59972 30.76235 44.79674 30.84948 45.00233 30.93669 45.2167 31.02381 45.43945 31.11094 45.67078 31.19806 45.91075 31.28527 46.15962 31.3724 46.41696 31.45952 46.68307 31.54665 46.95801 31.63386 47.24215 31.72098 47.53502 31.80811 47.83697 31.89523 48.14813 31.98244 48.46892 32.06956 48.79885 32.15669 49.13836 32.24381 49.4876 32.33094 49.84672 32.41815 50.21627 32.50527 50.5957 32.5924 50.98556 32.67952 51.38606 32.76673 51.79782 32.85386 52.22028 32.94098 52.65406 33.02811 53.09943 33.11532 53.55712 33.20244 54.02651 33.28957 54.50836 33.37669 55.00298 33.4639 55.5112 33.55103 56.0324 33.63815 56.56743 33.72528 57.11668 33.81249 57.68113 33.89961 58.2601 33.98674 58.85458 34.07386 59.46506 34.16099 60.09203 34.2482 60.73666 34.33532 61.39824 34.42245 62.07796 34.50957 62.77643 34.59678 63.49499 34.68391 64.23293 34.77103 64.99161 34.85816 65.77178 34.94537 66.57499 35.03249 67.4005 35.11962 68.24991 35.20674 69.12412 35.29395 70.02494 35.38108 70.95158 35.4682 71.90593 35.55533 72.88906 35.64254 73.90308 35.72966 74.94717 35.81679 76.02354 35.90391 77.13346 35.99104 78.27824 36.07825 79.46044 36.16537 80.6792 36.2525 81.93715 36.33962 83.23583 36.42683 84.57821 36.51396 85.96331 36.60108 87.39416 36.68821 88.87251 36.77542 90.40172 36.86254 91.98065 36.94967 93.61267 37.03679 95.2997 37.124 97.0454 37.21113 98.84832 37.29825 100.71205 37.38538 102.63848 37.47259 104.63142 37.55971 106.68875 37.64684 108.814 37.73396 111.00868 37.82109 113.27406 37.9083 115.61351 37.99542 118.02322 38.08255 120.50583 38.16967 123.06129 38.25688 125.69166 38.34401 128.39067 38.43113 131.15902 38.51826 133.99414 38.60547 136.8954 38.69259 139.85271 38.77972 142.86335 38.86684 145.92065 38.95405 149.01972 39.04118 152.14527 39.1283 155.28972 39.21543 158.4411 39.30264 161.58913 39.38976 164.71308 39.47689 167.80025 39.56401 170.83386 39.65114 173.79638 39.73835 176.67258 39.82547 179.43872 39.9126 182.07983 39.99972 184.57883 40.08693 186.92202 40.17406 189.09059 40.26118 191.07481 40.34831 192.8651 40.43552 194.45621 40.52264 195.84146 40.60977 197.02222 40.69689 198.00158 40.7841 198.78652 40.87123 199.38495 40.95835 199.80999 41.04548 200.07635 41.13269 200.20083 41.21981 200.20157 41.30694 200.09822 41.39406 199.91093 41.48119 199.66008 41.5684 199.36558 41.65552 199.04778 41.74265 198.72536 41.82977 198.41634 41.91698 198.1373 42.00411 197.90443 42.09123 197.73178 42.17836 197.63238 42.26557 197.61803 42.35269 197.69933 42.43982 197.88565 42.52694 198.18538 42.61415 198.60643 42.70128 199.15458 42.7884 199.83608 42.87553 200.65616 42.96274 201.62059 43.04986 202.7318 43.13699 203.99463 43.22411 205.41282 43.31124 206.98992 43.39845 208.73116 43.48557 210.63658 43.5727 212.71121 43.65982 214.95858 43.74703 217.38476 43.83416 219.9888 43.92128 222.77697 44.00841 225.75346 44.09562 228.92593 44.18274 232.29295 44.26987 235.86256 44.35699 239.64016 44.4442 243.63545 44.53133 247.84675 44.61845 252.28428 44.70558 256.95488 44.79279 261.87066 44.87991 267.02966 44.96704 272.44452 45.05416 278.12362 45.14129 284.07567 45.2285 290.316 45.31562 296.84185 45.40275 303.66891 45.48987 310.80715 45.57708 318.27422 45.66421 326.06595 45.75133 334.19992 45.83846 342.68663 45.92567 351.54529 46.01279 360.76885 46.09992 370.37568 46.18704 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110.7618 817.48805 110.8485 826.94594 110.93605 837.44715 111.02275 848.79607 111.1103 861.22257 111.197 874.49132 111.28455 888.86685 111.3721 904.22615 111.4588 920.40551 111.54635 937.71878 111.63305 955.82273 111.7206 975.06081 111.8073 995.04301 111.89485 1016.13863 111.98155 1037.90925 112.0691 1060.74515 112.1558 1084.15871 112.24335 1108.55541 112.33005 1133.39926 112.4176 1159.1045 112.5043 1185.09007 112.59185 1211.77246 112.67855 1238.53217 112.7661 1265.78222 112.8528 1292.87546 112.94035 1320.21728 113.0279 1347.4111 113.1146 1374.06414 113.20215 1400.56756 113.28885 1426.28065 113.3764 1451.58668 113.4631 1475.88469 113.55065 1499.5529 113.63735 1522.04983 113.7249 1543.75084 113.8116 1564.18779 113.89915 1583.73282 113.98585 1601.99614 114.0734 1619.3422 114.1601 1635.4546 114.24765 1650.68115 114.33435 1664.76503 114.4219 1678.02502 114.5086 1690.24467 114.59615 1701.6998 114.68285 1712.1945 114.7704 1721.94857 114.8571 1730.7711 114.94465 1738.81604 115.0322 1745.95506 115.1189 1752.07688 115.20645 1757.22887 115.29315 1761.22487 115.3807 1764.04462 115.4674 1765.52902 115.55495 1765.59912 115.64165 1764.14984 115.7292 1761.05609 115.8159 1756.29616 115.90345 1749.71258 115.99015 1741.39262 116.0777 1731.15845 116.1644 1719.22263 116.25195 1705.39493 116.33865 1690.0163 116.4262 1672.8869 116.5129 1654.4652 116.60045 1634.54003 116.688 1613.45497 116.7747 1591.61249 116.86225 1568.77658 116.94895 1545.58535 117.0365 1521.78204 117.1232 1498.02118 117.21075 1474.02521 117.29745 1450.43683 117.385 1426.96117 117.4717 1404.20663 117.55925 1381.86751 117.64595 1360.50167 117.7335 1339.80095 117.8202 1320.26201 117.90775 1301.58316 117.99445 1284.19366 118.082 1267.80655 118.1687 1252.78071 118.25625 1238.85055 118.34295 1226.30376 118.4305 1214.90058 118.5172 1204.85798 118.60475 1195.96406 118.6923 1188.2978 118.779 1181.88044 118.86655 1176.53998 118.95325 1172.32416 119.0408 1169.08288 119.1275 1166.80172 119.21505 1165.34647 119.30175 1164.64598 119.3893 1164.57464 119.476 1165.01262 119.56355 1165.83529 119.65025 1166.88566 119.7378 1168.03309 119.8245 1169.09927 119.91205 1169.94232 119.99875 1170.38292 120.0863 1170.26527 120.173 1169.43317 120.26055 1167.71708 120.3481 1164.97798 120.4348 1161.13085 120.52235 1155.99044 120.60905 1149.56876 120.6966 1141.6741 120.7833 1132.41937 120.87085 1121.60793 120.95755 1109.46012 121.0451 1095.77315 121.1318 1080.87057 121.21935 1064.53949 121.30605 1047.1929 121.3936 1028.60224 121.4803 1009.24937 121.56785 988.88456 121.65455 968.03508 121.7421 946.42623 121.8288 924.60774 121.91635 902.2789 122.00305 879.99212 122.0906 857.42254 122.1773 835.10992 122.26485 812.70962 122.3524 790.52398 122.4391 768.83684 122.52665 747.28515 122.61335 726.3393 122.7009 705.63215 122.7876 685.60054 122.87515 665.87927 122.96185 646.87174 123.0494 628.21985 123.1361 610.2949 123.22365 592.74993 123.31035 575.92614 123.3979 559.49071 123.4846 543.75704 123.57215 528.40842 123.65885 513.73284 123.7464 499.43082 123.8331 485.7673 123.92065 472.46046 124.0082 459.63204 124.0949 447.38475 124.18245 435.46316 124.26915 424.08354 124.3567 413.00737 124.4434 402.43462 124.53095 392.14291 124.61765 382.31746 124.7052 372.75113 124.7919 363.61576 124.87945 354.71853 124.96615 346.21909 125.0537 337.93795 125.1404 330.02371 125.22795 322.30926 125.31465 314.93309 125.4022 307.73954 125.4889 300.85788 125.57645 294.14305 125.66315 287.71587 125.7507 281.44102 125.8374 275.43158 125.92495 269.56124 126.0125 263.88174 126.0992 258.43776 126.18675 253.11516 126.27345 248.01031 126.361 243.01638 126.4477 238.22398 126.53525 233.53298 126.62195 229.02868 126.7095 224.61716 126.7962 220.37879 126.88375 216.22536 126.97045 212.2327 127.058 208.31787 127.1447 204.55249 127.23225 200.85849 127.31895 197.30358 127.4065 193.81417 127.4932 190.45437 127.58075 187.15476 127.6683 183.9453 127.755 180.85266 127.84255 177.81309 127.92925 174.88268 128.0168 172.00114 128.1035 169.22172 128.19105 166.48734 128.27775 163.84862 128.3653 161.25145 128.452 158.74398 128.53955 156.27486 128.62625 153.88996 128.7138 151.5405 128.8005 149.27018 128.88805 147.03264 128.97475 144.86955 129.0623 142.73681 129.149 140.67419 129.23655 138.63967 129.32325 136.67126 129.4108 134.7289 129.4975 132.84893 129.58505 130.99313 129.6726 129.17884 129.7593 127.42184 129.84685 125.68647 129.93355 124.00528 130.0211 122.34421 130.1078 120.73443 130.19535 119.14336 130.28205 117.60091 130.3696 116.07586 130.4563 114.59693 130.54385 113.13421 130.63055 111.71526 130.7181 110.31143 130.8048 108.94918 130.89235 107.60102 130.97905 106.2924 131.0666 104.99694 131.1533 103.73909 131.24085 102.49352 131.3284 101.27203 131.4151 100.0855 131.50265 98.91006 131.58935 97.76795 131.6769 96.63621 131.7636 95.53626 131.85115 94.44601 131.93785 93.38611 132.0254 92.33528 132.1121 91.31345 132.19965 90.30011 132.28635 89.31449 132.3739 88.33683 132.4606 87.38568 132.54815 86.44197 132.63485 85.52365 132.7224 84.61231 132.8091 83.72527 132.89665 82.84478 132.98335 81.98758 133.0709 81.13651 133.1576 80.30778 133.24515 79.48481 133.3327 78.67547 133.4194 77.88712 133.50695 77.10401 133.59365 76.34104 133.6812 75.58299 133.7679 74.84429 133.85545 74.11021 133.94215 73.39474 134.0297 72.6836 134.1164 71.99035 134.20395 71.30117 134.29065 70.62921 134.3782 69.96107 134.4649 69.3095 134.55245 68.66152 134.63915 68.02951 134.7267 67.40086 134.8134 66.7876 134.90095 66.1775 134.9885 65.57643 135.0752 64.98993 135.16275 64.4063 135.24945 63.83672 135.337 63.26985 135.4237 62.71653 135.51125 62.16575 135.59795 61.62806 135.6855 61.09275 135.7722 60.57008 135.85975 60.04966 135.94645 59.54144 136.034 59.03533 136.1207 58.54102 136.20825 58.04869 136.29495 57.56777 136.3825 57.0887 136.4692 56.62068 136.55675 56.15439 136.64345 55.69879 136.731 55.24482 136.8177 54.80119 136.90525 54.35909 136.9928 53.92279 137.0795 53.49635 137.16705 53.0713 137.25375 52.65579 137.3413 52.24159 137.428 51.83664 137.51555 51.4329 137.60225 51.03814 137.6898 50.64451 137.7765 50.25959 137.86405 49.87573 137.95075 49.50031 138.0383 49.12589 138.125 48.75965 138.21255 48.39435 138.29925 48.03699 138.3868 47.6805 138.4735 47.33173 138.56105 46.98377 138.6486 46.63999 138.7353 46.30359 138.82285 45.96793 138.90955 45.63944 138.9971 45.31162 139.0838 44.99078 139.17135 44.67057 139.25805 44.35714 139.3456 44.04429 139.4323 43.73804 139.51985 43.43232 139.60655 43.13303 139.6941 42.83422 139.7808 42.54166 139.86835 42.24956 139.95505 41.96353 140.0426 41.67792 140.1293 41.39822 140.21685 41.11891 140.30355 40.84536 140.3911 40.57216 140.4778 40.30457 140.56535 40.0373 140.6529 39.77294 140.7396 39.51398 140.82715 39.25529 140.91385 39.00185 141.0014 38.74867 141.0881 38.5006 141.17565 38.25276 141.26235 38.00992 141.3499 37.76727 141.4366 37.52949 141.52415 37.29189 141.61085 37.05903 141.6984 36.82633 141.7851 36.59827 141.87265 36.37033 141.95935 36.14692 142.0469 35.92362 142.1336 35.70473 142.22115 35.48594 142.3087 35.26936 142.3954 35.05704 142.48295 34.84478 142.56965 34.63669 142.6572 34.42864 142.7439 34.22465 142.83145 34.0207 142.91815 33.82071 143.0057 33.62075 143.0924 33.42466 143.17995 33.22857 143.26665 33.03627 143.3542 32.84396 143.4409 32.65536 143.52845 32.46673 143.61515 32.28172 143.7027 32.09668 143.7894 31.91518 143.87695 31.73364 143.96365 31.55555 144.0512 31.37741 144.1379 31.20266 144.22545 31.02784 144.313 30.85466 144.3997 30.68475 144.48725 30.51477 144.57395 30.34798 144.6615 30.18112 144.7482 30.01739 144.83575 29.85356 144.92245 29.6928 145.01 29.53195 145.0967 29.37409 145.18425 29.21613 145.27095 29.06111 145.3585 28.90597 145.4452 28.75372 145.53275 28.60134 145.61945 28.45178 145.707 28.3021 145.7937 28.15518 145.88125 28.00813 145.9688 27.86237 146.0555 27.7193 146.14305 27.57608 146.22975 27.43549 146.3173 27.29475 146.404 27.15659 146.49155 27.01828 146.57825 26.88249 146.6658 26.74655 146.7525 26.61308 146.84005 26.47945 146.92675 26.34824 147.0143 26.21688 147.101 26.08789 147.18855 25.95874 147.27525 25.83192 147.3628 25.70493 147.4495 25.58023 147.53705 25.45536 147.62375 25.33273 147.7113 25.20993 147.798 25.08933 147.88555 24.96855 147.9731 24.84878 148.0598 24.73115 148.14735 24.61333 148.23405 24.49762 148.3216 24.38173 148.4083 24.26789 148.49585 24.15388 148.58255 24.04189 148.6701 23.92971 148.7568 23.81952 148.84435 23.70915 148.93105 23.60072 149.0186 23.49212 149.1053 23.38542 149.19285 23.27854 149.27955 23.17354 149.3671 23.06835 149.4538 22.96501 149.54135 22.86148 149.6289 22.75877 149.7156 22.65786 149.80315 22.55676 149.88985 22.45743 149.9774 22.3579 ** 100 K CIF data_Purine_100K _audit_creation_method SHELXL-2014/6 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H4 N4' _chemical_formula_weight 120.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 15.534(5) _cell_length_b 9.382(3) _cell_length_c 3.6126(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 526.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1126 _cell_measurement_theta_min 2.536 _cell_measurement_theta_max 29.033 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_F_000 248 _exptl_transmission_factor_min 0.992 _exptl_transmission_factor_max 0.996 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_absorpt_coefficient_mu 0.105 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2012/1 (Bruker AXS Inc.)' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5373 _diffrn_reflns_av_unetI/netI 0.0473 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 2.536 _diffrn_reflns_theta_max 29.033 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.841 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.841 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.803 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 1126 _reflns_number_gt 935 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.658 _reflns_Friedel_fraction_max 0.751 _reflns_Friedel_fraction_full 0.995 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2 (Bruker, 2011)' _computing_cell_refinement 'SAINT V8.30C (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.30C (Bruker AXS Inc., 2013)' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_molecular_graphics 'CrystalMaker (Palmer, 2010)' _computing_publication_material 'Bruker SHELXTL (Bruker, 2011)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.1039P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 337 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 2.9(10) _chemical_absolute_configuration ? _refine_ls_number_reflns 1126 _refine_ls_number_parameters 82 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0595 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.0871 _refine_ls_wR_factor_gt 0.0810 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.08628(14) 0.4058(2) 0.0155(7) 0.0174(6) Uani 1 1 d . . . . . N2 N 0.23767(13) 0.3798(2) 0.1733(7) 0.0178(6) Uani 1 1 d . . . . . N3 N 0.00031(14) 0.1955(2) 0.1400(7) 0.0198(6) Uani 1 1 d . . . . . N4 N 0.23045(13) 0.1543(2) 0.3812(7) 0.0170(5) Uani 1 1 d . . . . . H3 H 0.2473 0.0722 0.4741 0.020 Uiso 1 1 calc R U . . . C1 C 0.01280(16) 0.3312(3) 0.0240(9) 0.0195(7) Uani 1 1 d . . . . . H1 H -0.0369 0.3798 -0.0624 0.023 Uiso 1 1 calc R U . . . C2 C 0.15363(15) 0.3316(3) 0.1460(9) 0.0140(6) Uani 1 1 d . . . . . C3 C 0.27997(17) 0.2701(3) 0.3158(8) 0.0179(6) Uani 1 1 d . . . . . H2 H 0.3399 0.2726 0.3674 0.021 Uiso 1 1 calc R U . . . C4 C 0.06889(16) 0.1234(3) 0.2657(8) 0.0174(7) Uani 1 1 d . . . . . H4 H 0.0632 0.0278 0.3484 0.021 Uiso 1 1 calc R U . . . C5 C 0.14813(17) 0.1908(3) 0.2730(8) 0.0142(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0204(12) 0.0155(10) 0.0164(13) 0.0011(10) 0.0006(12) 0.0033(9) N2 0.0176(11) 0.0148(10) 0.0210(15) 0.0015(10) 0.0013(11) -0.0007(9) N3 0.0185(12) 0.0181(10) 0.0227(15) -0.0019(12) -0.0009(11) 0.0006(10) N4 0.0192(12) 0.0124(9) 0.0193(13) 0.0045(10) -0.0008(11) 0.0032(9) C1 0.0187(14) 0.0184(13) 0.0213(17) -0.0001(13) -0.0010(13) 0.0054(11) C2 0.0176(14) 0.0135(12) 0.0109(13) -0.0022(12) 0.0025(13) 0.0000(10) C3 0.0159(13) 0.0184(12) 0.0193(17) 0.0004(13) 0.0012(14) -0.0002(10) C4 0.0211(15) 0.0137(11) 0.0174(17) 0.0004(12) 0.0026(13) -0.0003(10) C5 0.0182(13) 0.0128(11) 0.0117(15) 0.0001(12) 0.0015(12) 0.0025(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.340(3) . ? N1 C2 1.342(3) . ? N2 C3 1.325(3) . ? N2 C2 1.386(3) . ? N3 C4 1.342(3) . ? N3 C1 1.355(3) . ? N4 C3 1.352(3) . ? N4 C5 1.381(3) . ? N4 H3 0.8800 . ? C1 H1 0.9500 . ? C2 C5 1.402(4) . ? C3 H2 0.9500 . ? C4 C5 1.385(3) . ? C4 H4 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 112.7(2) . . ? C3 N2 C2 104.0(2) . . ? C4 N3 C1 117.7(2) . . ? C3 N4 C5 106.2(2) . . ? C3 N4 H3 126.9 . . ? C5 N4 H3 126.9 . . ? N1 C1 N3 128.3(2) . . ? N1 C1 H1 115.8 . . ? N3 C1 H1 115.8 . . ? N1 C2 N2 126.3(2) . . ? N1 C2 C5 123.8(2) . . ? N2 C2 C5 110.0(2) . . ? N2 C3 N4 114.2(2) . . ? N2 C3 H2 122.9 . . ? N4 C3 H2 122.9 . . ? N3 C4 C5 118.9(2) . . ? N3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? N4 C5 C4 135.8(2) . . ? N4 C5 C2 105.6(2) . . ? C4 C5 C2 118.6(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 C1 N3 -0.9(4) . . . . ? C4 N3 C1 N1 0.3(5) . . . . ? C1 N1 C2 N2 -179.8(3) . . . . ? C1 N1 C2 C5 0.8(4) . . . . ? C3 N2 C2 N1 -180.0(3) . . . . ? C3 N2 C2 C5 -0.5(3) . . . . ? C2 N2 C3 N4 0.4(3) . . . . ? C5 N4 C3 N2 -0.1(3) . . . . ? C1 N3 C4 C5 0.4(4) . . . . ? C3 N4 C5 C4 180.0(3) . . . . ? C3 N4 C5 C2 -0.2(3) . . . . ? N3 C4 C5 N4 179.4(3) . . . . ? N3 C4 C5 C2 -0.4(4) . . . . ? N1 C2 C5 N4 179.9(3) . . . . ? N2 C2 C5 N4 0.5(3) . . . . ? N1 C2 C5 C4 -0.2(4) . . . . ? N2 C2 C5 C4 -179.7(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C4 H4 N3 0.95 2.54 3.455(4) 160.8 2 C3 H2 N3 0.95 2.64 3.498(4) 150.1 4 C1 H1 N1 0.95 2.64 3.440(4) 142.4 2_564 N4 H3 N2 0.88 1.96 2.827(3) 169.4 3_545 C4 H4 N3 0.95 2.54 3.455(4) 160.8 2 C3 H2 N3 0.95 2.64 3.498(4) 150.1 4 C1 H1 N1 0.95 2.64 3.440(4) 142.4 2_564 N4 H3 N2 0.88 1.96 2.827(3) 169.4 3_545 N4 H3 N2 0.88 1.96 2.827(3) 169.4 3_545 C1 H1 N1 0.95 2.64 3.440(4) 142.4 2_564 C3 H2 N3 0.95 2.64 3.498(4) 150.1 4 C4 H4 N3 0.95 2.54 3.455(4) 160.8 2 N4 H3 N2 0.88 1.96 2.827(3) 169.4 3_545 C1 H1 N1 0.95 2.64 3.440(4) 142.4 2_564 C3 H2 N3 0.95 2.64 3.498(4) 150.1 4 C4 H4 N3 0.95 2.54 3.455(4) 160.8 2 _refine_diff_density_max 0.168 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.051 _shelxl_version_number 2014/6 _shelx_res_file ; TITL mo_matrix_0ma in Pna2(1) CELL 0.71073 15.5440 9.3824 3.6126 90.000 90.000 90.000 ZERR 4.00 0.0052 0.0032 0.0012 0.000 0.000 0.000 LATT -1 SYMM -x, -y, z+1/2 SYMM -x+1/2, y+1/2, z+1/2 SYMM x+1/2, -y+1/2, z SFAC C H N UNIT 20 16 16 L.S. 50 ACTA BOND $H FMAP 2 PLAN -1 HTAB C4 N3_$4 HTAB C3 N3_$3 HTAB C1 N1_$2 HTAB N4 N2_$1 HTAB C4 N3_$4 HTAB C3 N3_$3 HTAB C1 N1_$2 HTAB N4 N2_$1 HTAB CONF EQIV $1 -x+1/2, y-1/2, z+1/2 HTAB N4 N2_$1 EQIV $2 -x, -y+1, z-1/2 HTAB C1 N1_$2 EQIV $3 x+1/2, -y+1/2, z HTAB C3 N3_$3 EQIV $4 -x, -y, z+1/2 HTAB C4 N3_$4 HTAB N4 N2_$1 HTAB C1 N1_$2 HTAB C3 N3_$3 HTAB C4 N3_$4 TEMP -178.000 WGHT 0.039700 0.103900 FVAR 0.31091 N1 3 0.086284 0.405796 0.015457 11.00000 0.02044 0.01549 = 0.01636 0.00113 0.00062 0.00330 N2 3 0.237672 0.379755 0.173299 11.00000 0.01760 0.01482 = 0.02102 0.00155 0.00128 -0.00073 N3 3 0.000305 0.195487 0.139978 11.00000 0.01855 0.01813 = 0.02269 -0.00189 -0.00085 0.00055 N4 3 0.230455 0.154313 0.381209 11.00000 0.01918 0.01244 = 0.01926 0.00450 -0.00079 0.00324 AFIX 43 H3 2 0.247302 0.072223 0.474102 11.00000 -1.20000 AFIX 0 C1 1 0.012801 0.331246 0.023983 11.00000 0.01866 0.01843 = 0.02132 -0.00006 -0.00099 0.00537 AFIX 43 H1 2 -0.036929 0.379806 -0.062392 11.00000 -1.20000 AFIX 0 C2 1 0.153625 0.331642 0.145965 11.00000 0.01764 0.01351 = 0.01087 -0.00222 0.00252 0.00000 C3 1 0.279973 0.270092 0.315771 11.00000 0.01588 0.01843 = 0.01926 0.00038 0.00116 -0.00024 AFIX 43 H2 2 0.339879 0.272597 0.367444 11.00000 -1.20000 AFIX 0 C4 1 0.068891 0.123430 0.265730 11.00000 0.02113 0.01368 = 0.01740 0.00044 0.00256 -0.00034 AFIX 43 H4 2 0.063177 0.027782 0.348431 11.00000 -1.20000 AFIX 0 C5 1 0.148131 0.190760 0.272989 11.00000 0.01817 0.01280 = 0.01172 0.00011 0.00154 0.00249 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_matrix_0ma in Pna2(1) REM R1 = 0.0406 for 935 Fo > 4sig(Fo) and 0.0595 for all 1126 data REM 82 parameters refined using 1 restraints END WGHT 0.0384 0.1186 REM Instructions for potential hydrogen bonds HTAB N4 N2_$1 HTAB C1 N1_$2 HTAB C3 N3_$3 HTAB C4 N3_$4 REM Highest difference peak 0.168, deepest hole -0.208, 1-sigma level 0.051 Q1 1 0.2298 0.4785 -0.0989 11.00000 0.05 0.17 ; _shelx_res_checksum 30608 _shelx_hkl_file ; 0 0 -1 0.15 0.37 0 0 -1 0.28 0.40 0 0 1 -0.18 0.30 0 0 1 -0.41 0.24 0 0 2 25.38 1.07 0 0 2 26.47 0.96 0 0 -2 26.98 1.14 0 0 -2 25.38 1.14 0 0 2 26.37 0.71 0 0 3 0.52 0.56 0 0 -3 0.16 0.63 0 0 -3 0.17 0.64 0 0 -4 1.52 0.93 0 0 -4 -0.04 0.88 0 -1 0 -0.36 0.08 0 -1 0 -0.41 0.14 0 1 0 -0.54 0.14 0 1 0 -0.46 0.14 0 -1 0 -0.43 0.12 0 -1 -1 974.40 20.05 0 1 -1 951.27 20.01 0 -1 1 962.46 19.89 0 1 1 953.69 20.03 0 1 -1 978.06 19.97 0 1 1 999.11 19.92 0 -1 -1 1000.00 20.07 0 1 2 0.08 0.28 0 -1 -2 -0.48 0.46 0 1 2 0.13 0.40 0 -1 2 0.12 0.34 0 -1 2 -0.07 0.26 0 1 -2 -0.07 0.42 0 1 -2 0.10 0.47 0 -1 -2 -0.05 0.44 0 -1 -3 5.59 0.91 0 1 3 2.15 0.66 0 -1 3 5.27 0.88 0 1 -3 3.83 0.79 0 1 -3 4.00 0.79 0 -1 -3 2.87 0.83 0 -1 -4 2.27 1.01 0 -1 -4 -0.09 0.90 0 1 -4 0.01 0.87 0 1 -4 1.13 0.97 0 -2 0 429.46 8.79 0 -2 0 442.61 8.88 0 2 0 428.92 8.94 0 -2 0 425.92 8.95 0 2 0 420.60 8.89 0 -2 1 0.21 0.21 0 2 -1 -0.20 0.25 0 2 1 -0.04 0.37 0 2 1 0.36 0.33 0 -2 -1 -0.11 0.41 0 -2 -1 0.05 0.37 0 2 -1 0.74 0.37 0 -2 -1 0.27 0.45 0 2 2 20.74 1.07 0 2 -2 19.29 0.94 0 -2 -2 20.74 1.10 0 -2 -2 20.61 0.61 0 2 -2 20.38 1.03 0 -2 2 20.43 0.75 0 -2 -2 19.31 1.14 0 2 2 20.03 0.89 0 -2 2 20.05 0.92 0 -2 3 0.04 0.48 0 2 -3 -0.05 0.59 0 -2 -3 0.42 0.72 0 -2 -3 0.43 0.68 0 2 3 0.94 0.61 0 2 -3 0.38 0.65 0 -2 -4 4.10 1.06 0 -2 -4 3.80 1.15 0 2 -4 1.00 0.90 0 -3 0 -0.04 0.17 0 -3 0 0.17 0.36 0 -3 0 -0.20 0.28 0 3 0 0.04 0.29 0 3 0 -0.43 0.30 0 3 -1 32.36 1.00 0 3 1 30.72 1.13 0 3 1 32.08 1.19 0 -3 -1 31.86 1.11 0 -3 -1 32.23 1.16 0 -3 1 33.16 0.97 0 -3 -1 34.27 1.21 0 -3 -2 0.14 0.50 0 -3 2 0.05 0.25 0 3 2 -0.59 0.36 0 -3 -2 0.58 0.57 0 3 -2 -0.89 0.42 0 3 2 0.92 0.51 0 3 -2 0.43 0.37 0 3 -3 0.21 0.56 0 3 3 -0.24 0.66 0 -3 -3 -0.03 0.82 0 -3 -3 0.33 0.72 0 3 -3 0.33 0.68 0 -3 -4 0.72 1.07 0 3 4 -0.48 0.81 0 -3 -4 0.69 0.95 0 -4 0 232.25 5.28 0 -4 0 239.73 5.15 0 -4 0 236.09 4.98 0 4 0 233.70 5.25 0 4 0 239.28 5.16 0 4 -1 -0.29 0.27 0 -4 1 -0.53 0.29 0 4 1 -0.28 0.38 0 4 1 0.13 0.44 0 -4 -1 0.16 0.35 0 -4 -1 -0.62 0.43 0 -4 -1 0.31 0.50 0 4 2 7.88 0.96 0 -4 -2 7.06 0.90 0 4 -2 8.38 0.82 0 -4 2 7.91 0.55 0 4 2 7.08 0.81 0 4 -2 8.88 0.63 0 -4 -2 7.69 0.89 0 -4 -2 7.52 0.75 0 -4 -2 9.73 0.98 0 4 3 0.19 0.70 0 4 -3 -0.43 0.64 0 4 -3 0.83 0.90 0 -4 -3 1.61 0.85 0 -4 -3 0.01 0.85 0 4 3 -0.08 0.55 0 -4 -4 2.68 1.06 0 -4 -4 4.88 1.33 0 4 4 2.42 0.95 0 5 0 -0.06 0.28 0 5 0 -0.20 0.42 0 -5 0 -0.42 0.20 0 -5 0 -0.13 0.37 0 -5 0 -0.17 0.36 0 5 1 62.24 2.03 0 -5 1 59.02 1.36 0 -5 1 61.36 1.74 0 5 -1 60.57 1.67 0 -5 -1 56.13 1.71 0 5 1 60.02 1.86 0 5 1 59.33 1.90 0 -5 -1 59.90 1.85 0 -5 -1 58.68 2.00 0 5 2 -0.22 0.53 0 5 2 -0.28 0.56 0 -5 -2 0.05 0.56 0 -5 -2 0.03 0.55 0 -5 -2 0.63 0.73 0 -5 -3 2.47 0.88 0 5 3 2.83 0.78 0 5 3 2.90 0.86 0 5 -3 3.56 0.89 0 -5 -3 2.70 1.08 0 -5 -4 -0.67 1.26 0 5 4 -0.36 0.82 0 -5 -4 1.67 1.24 0 -6 0 30.51 1.35 0 -6 0 30.73 1.18 0 6 0 31.21 1.18 0 -6 0 32.67 0.96 0 -6 -1 -0.40 0.37 0 6 1 0.64 0.47 0 -6 1 0.09 0.39 0 -6 -1 0.55 0.60 0 6 -1 0.41 0.34 0 -6 -1 -0.47 0.53 0 6 1 -0.28 0.42 0 -6 -2 1.53 0.70 0 -6 -2 3.26 0.70 0 6 2 2.95 0.75 0 6 2 4.61 0.78 0 -6 -2 1.65 0.76 0 6 3 1.11 0.82 0 -6 -3 1.74 1.04 0 -6 -3 -0.22 0.79 0 6 3 0.32 0.74 0 -6 -4 7.10 2.34 0 7 0 0.25 0.40 0 -7 0 -0.16 0.40 0 -7 0 -0.53 0.51 0 -7 -1 0.92 0.63 0 7 -1 0.85 0.43 0 7 1 1.42 0.63 0 7 1 0.92 0.65 0 -7 -1 1.59 0.49 0 -7 1 1.27 0.51 0 -7 -1 0.72 0.57 0 7 2 1.19 0.76 0 7 2 -0.21 0.60 0 -7 -2 -0.19 0.75 0 -7 -2 -0.17 0.61 0 -7 -2 0.35 0.73 0 7 3 5.99 1.08 0 7 3 6.54 1.10 0 -7 -3 8.11 1.41 0 -7 -3 5.43 1.05 0 -8 0 0.12 0.52 0 -8 0 0.09 0.54 0 8 0 0.17 0.45 0 8 1 1.07 0.65 0 8 1 -0.37 0.68 0 -8 1 0.16 0.49 0 -8 -1 1.16 0.65 0 -8 1 -0.14 0.51 0 -8 -1 0.91 0.68 0 8 -1 0.17 0.43 0 8 2 7.40 1.13 0 8 2 7.15 1.06 0 -8 -2 6.04 1.02 0 -8 -2 7.22 1.28 0 -8 -2 5.29 1.07 0 -8 -3 0.01 0.85 0 8 3 0.94 0.89 0 8 3 0.00 0.89 0 -8 -3 -0.31 0.91 0 -9 0 -0.47 0.58 0 -9 0 -1.41 0.60 0 9 0 0.12 0.50 0 9 1 8.51 1.09 0 -9 1 9.75 1.00 0 -9 -1 8.49 1.06 0 -9 -1 10.13 1.34 0 9 -1 10.41 0.96 0 -9 1 9.21 1.08 0 -9 -2 -0.41 0.84 0 -9 -2 -1.05 0.74 0 9 2 0.24 0.84 0 9 2 0.98 0.86 0 -9 -3 -0.28 0.93 0 -9 -3 -0.48 1.24 0 -10 0 1.02 0.69 0 10 0 2.30 0.67 0 -10 0 1.09 0.67 0 10 -1 -0.09 0.50 0 -10 -1 -0.04 0.71 0 -10 1 -0.89 0.62 0 -10 1 0.39 0.65 0 -10 -1 0.18 0.78 0 10 1 -0.76 0.71 0 -10 -2 6.27 1.23 0 10 2 5.58 1.08 0 -10 2 5.96 1.01 0 -10 -3 -1.88 0.94 0 -11 0 -0.25 0.79 0 11 0 0.27 0.55 0 -11 0 -0.45 0.69 0 11 1 2.66 0.87 0 -11 -1 2.76 0.92 0 -11 1 4.55 0.85 0 12 0 0.43 0.65 1 0 0 -0.05 0.09 1 0 0 -0.06 0.07 -1 0 0 -0.03 0.04 1 0 0 -0.11 0.07 -1 0 0 0.09 0.07 1 0 1 0.38 0.37 1 0 -1 0.29 0.36 -1 0 1 0.28 0.27 -1 0 1 0.15 0.16 -1 0 1 0.40 0.31 1 0 -1 -0.09 0.45 -1 0 -1 -0.19 0.35 -1 0 -1 0.81 0.35 -1 0 -2 0.34 0.43 1 0 -2 0.58 0.47 -1 0 2 0.08 0.33 1 0 2 -0.05 0.18 -1 0 2 0.52 0.37 1 0 2 -0.06 0.26 1 0 -2 0.43 0.48 -1 0 -2 -0.20 0.45 1 0 2 -0.03 0.41 -1 0 2 0.24 0.21 -1 0 -3 0.13 0.61 1 0 -3 0.27 0.68 -1 0 3 0.76 0.50 1 0 -3 -0.76 0.67 1 0 3 -0.85 0.54 -1 0 -3 -0.26 0.65 1 0 -4 0.24 0.90 1 0 -4 -0.17 0.88 -1 0 -4 -0.25 0.85 1 -1 0 2.84 0.27 -1 -1 0 3.13 0.26 1 1 0 3.02 0.26 -1 -1 0 3.20 0.18 -1 1 0 3.18 0.24 1 -1 0 3.58 0.24 1 -1 0 3.06 0.16 -1 -1 1 92.85 2.11 1 -1 -1 96.59 2.09 1 1 1 94.97 2.15 -1 -1 1 91.91 2.15 1 -1 -1 93.81 2.32 1 -1 -1 96.21 2.28 -1 1 -1 93.16 2.02 1 1 1 97.33 2.31 -1 1 -1 94.63 2.19 -1 1 -1 92.87 2.17 1 -1 1 90.90 2.01 1 1 -1 92.87 2.19 -1 -1 -1 93.60 2.20 -1 -1 -1 93.11 2.24 -1 -1 -1 92.85 2.26 1 1 -1 94.14 2.27 -1 1 1 94.32 2.15 -1 1 1 94.81 2.22 -1 -1 2 46.68 1.40 1 1 2 48.04 1.29 -1 1 -2 46.76 1.53 1 1 2 44.94 1.57 -1 -1 2 46.83 1.37 1 -1 -2 46.25 1.59 1 -1 -2 46.27 1.65 -1 1 -2 45.71 1.49 -1 -1 -2 47.30 1.59 -1 1 2 49.18 1.31 1 -1 2 44.81 1.23 -1 1 2 47.14 1.50 -1 -1 -2 46.41 1.56 1 1 -2 44.58 1.59 1 -1 2 46.96 1.53 1 1 -2 49.09 1.54 -1 1 2 48.03 1.52 1 -1 -3 3.92 0.91 -1 1 -3 5.27 0.94 1 1 3 4.10 0.79 -1 1 -3 6.71 0.96 -1 -1 3 4.68 0.82 1 -1 -3 5.99 1.09 -1 -1 -3 4.86 0.88 1 -1 3 5.17 0.90 -1 -1 -3 6.40 1.01 1 1 -3 6.03 1.00 -1 1 3 4.08 0.71 1 1 -3 6.68 1.09 -1 1 3 5.43 0.81 -1 1 -4 0.18 0.86 1 1 4 -1.26 1.11 1 -1 -4 -0.26 0.91 1 -1 -4 0.37 0.97 1 1 -4 0.08 0.96 -1 -1 -4 -0.26 0.89 1 1 -4 0.10 0.89 -1 2 0 13.15 0.56 -1 -2 0 14.31 0.65 -1 -2 0 13.65 0.44 1 -2 0 13.47 0.68 1 2 0 13.24 0.64 1 -2 0 13.83 0.52 1 2 0 12.95 0.59 1 -2 0 12.95 0.42 -1 2 -1 140.59 3.10 1 -2 -1 140.71 3.26 1 2 1 137.89 3.17 -1 -2 1 139.31 3.08 1 -2 -1 132.83 3.19 -1 2 -1 134.11 3.01 1 2 1 136.10 3.24 -1 -2 -1 137.37 3.19 1 2 -1 143.27 3.07 -1 -2 -1 136.12 3.21 -1 2 1 140.39 3.17 1 -2 1 134.60 2.96 -1 2 1 140.57 3.19 1 2 -1 144.12 3.20 -1 -2 -1 137.96 3.20 1 -2 -2 79.38 1.79 -1 2 -2 77.21 2.10 1 2 2 77.62 2.27 -1 -2 2 78.35 1.99 1 2 2 79.39 2.06 1 -2 -2 77.26 2.35 1 -2 -2 75.39 2.26 -1 -2 2 76.16 2.03 -1 2 -2 79.45 2.16 1 2 -2 79.96 2.26 -1 2 2 79.54 2.20 1 -2 2 76.42 1.83 1 2 -2 77.81 2.13 -1 -2 -2 76.35 2.26 -1 2 2 81.40 2.07 -1 -2 -2 77.97 2.26 1 -2 2 78.12 2.15 1 2 3 13.12 1.23 -1 2 -3 11.16 1.06 1 -2 -3 13.40 1.28 -1 2 -3 11.83 1.05 1 -2 -3 13.25 1.33 1 2 -3 12.66 1.10 1 -2 3 12.13 1.02 -1 2 3 10.64 1.05 -1 2 3 10.92 1.16 1 2 -3 13.39 1.22 -1 -2 -3 11.27 1.18 -1 -2 -3 10.80 1.24 1 -2 -4 3.64 1.09 1 -2 -4 2.35 1.05 1 2 4 3.88 0.96 -1 2 -4 2.26 0.92 1 2 -4 2.77 1.03 1 2 -4 2.17 0.90 -1 -2 -4 3.70 1.06 -1 -2 -4 2.92 1.39 -1 -3 0 6.12 0.46 -1 -3 0 5.73 0.34 1 -3 0 5.21 0.50 1 3 0 5.66 0.72 1 3 0 5.53 0.55 -1 -3 0 5.09 0.53 1 -3 0 5.32 0.33 1 -3 0 5.98 0.64 -1 3 0 5.11 0.48 1 3 0 4.95 0.61 1 -3 -1 55.91 1.58 -1 3 -1 56.81 1.52 1 3 1 52.74 1.62 -1 -3 1 57.57 1.50 1 -3 -1 56.81 1.74 1 -3 -1 54.43 1.70 1 3 1 55.78 1.69 -1 -3 -1 56.83 1.61 1 -3 1 56.84 1.43 1 3 -1 54.67 1.41 -1 3 1 56.91 1.64 1 3 -1 61.04 1.60 -1 -3 -1 55.83 1.69 -1 3 1 55.79 1.63 -1 -3 -1 54.41 1.57 1 -3 -2 36.73 1.58 -1 -3 2 38.25 1.16 -1 3 -2 35.50 1.20 1 -3 -2 34.69 1.45 1 3 2 38.01 1.33 -1 3 -2 39.08 1.32 1 3 2 37.86 1.50 -1 -3 2 36.03 1.20 1 -3 2 35.60 1.01 -1 3 2 37.04 1.33 -1 3 2 36.36 1.37 -1 -3 -2 33.58 1.42 1 3 -2 37.10 1.41 1 3 -2 36.75 1.24 -1 -3 -2 34.14 1.40 -1 -3 -2 34.93 1.42 1 -3 -3 11.92 1.32 1 -3 -3 13.77 1.44 -1 3 -3 15.27 1.14 1 3 3 15.46 1.37 -1 3 -3 13.30 1.07 -1 -3 -3 14.55 1.34 -1 3 3 14.48 1.26 -1 -3 -3 16.58 1.35 1 -3 3 12.64 1.11 1 3 -3 13.46 1.09 1 3 -3 12.19 1.22 1 3 4 -0.06 0.84 1 -3 -4 -0.02 1.08 1 -3 -4 -0.73 0.89 1 3 -4 -1.35 0.83 1 3 -4 -1.00 0.92 -1 -3 -4 -0.28 0.95 -1 -3 -4 -0.16 1.02 1 -4 0 10.14 0.45 -1 -4 0 11.51 0.61 -1 -4 0 10.93 0.47 1 4 0 10.17 0.75 -1 -4 0 10.22 0.70 1 -4 0 10.45 0.72 -1 4 0 11.33 0.68 1 -4 0 11.00 0.65 1 4 0 12.12 0.69 -1 4 -1 17.49 0.79 -1 -4 1 16.31 0.78 1 4 1 16.58 0.99 1 -4 -1 17.74 0.85 1 -4 -1 16.81 1.00 1 4 1 14.64 0.89 1 -4 -1 15.48 0.95 -1 -4 -1 15.88 0.92 -1 -4 -1 17.67 0.84 1 4 -1 15.96 0.71 1 -4 1 17.82 0.77 -1 -4 -1 16.86 1.00 -1 4 1 15.81 0.95 -1 4 1 16.82 0.89 1 4 2 8.43 1.02 1 -4 -2 7.38 0.85 1 4 2 7.89 0.84 1 -4 -2 8.13 0.95 1 -4 -2 6.47 0.89 -1 -4 2 7.42 0.61 -1 4 -2 7.26 0.59 -1 -4 -2 8.82 0.89 -1 -4 -2 7.74 0.82 1 4 -2 7.61 0.86 -1 4 2 7.85 0.83 -1 4 2 6.73 0.84 -1 -4 -2 8.17 0.97 -1 4 -3 0.79 0.67 1 4 3 0.82 0.76 1 4 3 1.24 0.62 1 -4 -3 0.25 0.79 1 -4 -3 0.69 0.85 1 4 -3 0.20 0.54 -1 -4 -3 0.76 0.87 -1 -4 -3 -0.68 0.74 -1 4 3 -0.16 0.57 -1 4 3 0.28 0.69 1 4 -3 -0.40 0.76 1 4 4 2.48 0.95 1 -4 -4 1.24 1.04 1 -4 -4 2.62 1.22 -1 -4 -4 2.09 1.10 -1 4 4 1.58 0.86 1 4 -4 -0.01 1.15 -1 -4 -4 1.60 1.02 -1 -5 0 35.07 1.30 1 5 0 36.29 1.20 -1 -5 0 34.13 0.99 1 -5 0 34.09 0.96 -1 -5 0 36.37 1.17 1 5 0 35.77 1.32 1 -5 0 36.79 1.21 1 -5 0 35.49 1.36 -1 5 0 34.96 1.21 1 -5 -1 7.97 0.86 -1 -5 1 7.74 0.37 1 -5 -1 8.39 0.68 -1 5 -1 7.94 0.67 -1 -5 1 9.29 0.70 1 5 1 7.99 0.84 1 -5 -1 8.52 0.83 1 5 1 8.01 0.78 -1 5 1 6.94 0.79 -1 -5 -1 8.22 0.70 -1 5 1 7.99 0.76 1 -5 1 9.93 0.71 1 5 -1 8.59 0.61 1 -5 1 8.39 0.30 -1 -5 -1 8.15 0.89 -1 -5 -1 8.26 0.73 1 5 2 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