62 Le_FM_ TS propene 1re Site 1 Ti 0.167679 0.591568 -0.222889 O -0.852228 -0.536825 0.802448 N 0.645010 -0.886840 -1.728858 N -1.925439 0.368119 -1.563980 O 1.836192 0.206113 0.418004 C -0.284897 -0.989259 -2.852585 C -1.715974 -0.875531 -2.348777 H -2.423963 -0.924632 -3.196455 H -1.930164 -1.731614 -1.694882 H -0.157146 -1.945258 -3.388186 H -0.053145 -0.185538 -3.571874 C -2.201922 1.503057 -2.466874 H -1.411138 1.612960 -3.215966 H -3.160074 1.356130 -2.997496 H -2.270228 2.435178 -1.889814 C 1.644214 -1.708710 -1.671617 H 1.724411 -2.478643 -2.455915 C 2.703304 -1.716006 -0.689306 C 2.778487 -0.733380 0.335703 C 3.843177 -0.753042 1.248604 H 3.884227 0.011500 2.026031 C 4.819059 -1.743618 1.151653 H 5.642962 -1.753437 1.869483 C 4.758258 -2.724752 0.148124 H 5.529297 -3.494503 0.084426 C 3.710756 -2.704810 -0.762785 H 3.655688 -3.460499 -1.551084 C -3.119949 0.228995 -0.665791 H -4.028780 0.189267 -1.293377 H -3.188389 1.167295 -0.088672 C -3.119179 -0.958915 0.261765 C -1.957089 -1.278077 0.991929 C -1.949583 -2.349970 1.896827 C -3.110391 -3.102020 2.082613 C -4.271653 -2.798909 1.363128 C -4.267740 -1.736972 0.454135 H -1.031855 -2.570890 2.445264 H -3.107444 -3.932799 2.792209 H -5.178147 -3.390416 1.506422 H -5.174758 -1.503785 -0.111052 C -0.338441 2.505246 0.824731 C 0.187754 2.188809 2.241267 H -0.509749 3.580128 0.750459 H -1.346850 2.069820 0.651356 H 0.394671 1.111449 2.352399 C -0.913385 2.527916 3.264528 H -0.572130 2.299480 4.286882 H -1.174555 3.598559 3.228146 H -1.830224 1.945509 3.081934 C 1.488214 2.941096 2.544170 H 1.810961 2.749906 3.579169 H 2.307742 2.622659 1.882033 H 1.357899 4.031110 2.435985 C 0.919185 2.995219 -0.894663 C 1.027638 1.919253 -1.813774 H 1.764592 3.145279 -0.218344 C 0.230503 4.270140 -1.322114 H -0.752077 4.085719 -1.780257 H 0.110259 4.994341 -0.504485 H 0.863308 4.743078 -2.092395 H 2.001970 1.430060 -1.896963 H 0.493113 2.020260 -2.760539 62 Le_FM_ TS propene 1si Site 2 Ti 0.016024 0.306927 -0.240060 O 1.282307 -0.976716 -0.558479 N -0.615158 -0.814596 1.643250 N 1.652565 0.879322 1.399051 O -1.497896 -0.468127 -0.881988 C 0.209075 -0.572482 2.822320 C 1.629300 -0.241696 2.383516 H 2.251995 0.015303 3.259153 H 2.075300 -1.123376 1.907002 H 0.226690 -1.443762 3.500023 H -0.228325 0.263488 3.397129 C 1.454228 2.165108 2.107449 H 0.484806 2.189133 2.618322 H 2.249713 2.318397 2.857840 H 1.490265 2.996827 1.393820 C -1.540011 -1.714902 1.691202 H -1.672638 -2.290784 2.623376 C -2.454938 -2.056871 0.622498 C -2.413270 -1.411270 -0.643576 C -3.329894 -1.766240 -1.643333 H -3.277629 -1.259516 -2.608396 C -4.279517 -2.755966 -1.393194 H -4.988157 -3.027523 -2.179425 C -4.334040 -3.406437 -0.150318 H -5.080596 -4.181102 0.033271 C -3.428415 -3.056593 0.843097 H -3.461575 -3.556647 1.814982 C 2.990364 0.955535 0.721635 H 3.741845 1.246564 1.477856 H 2.928427 1.800835 0.016755 C 3.485412 -0.283885 0.009738 C 2.606989 -1.172284 -0.648920 C 3.105513 -2.283494 -1.349272 C 4.479567 -2.506913 -1.408464 C 5.362963 -1.637750 -0.756998 C 4.862482 -0.543859 -0.048341 H 2.395347 -2.954079 -1.836785 H 4.864288 -3.368278 -1.959435 H 6.439472 -1.816222 -0.794229 H 5.555701 0.127144 0.467364 C -1.117970 2.258178 0.194761 C -2.582899 2.490746 -0.228941 H -0.661998 3.164601 0.605759 H -1.130052 1.535527 1.045658 C -3.536506 2.165467 0.935183 C -2.838750 3.920666 -0.728361 H -2.822743 1.790646 -1.048700 H -3.895370 4.044252 -1.011803 H -2.620963 4.659160 0.061811 H -2.237467 4.185971 -1.611108 H -4.585902 2.311210 0.633693 H -3.429438 1.120979 1.269262 H -3.346310 2.821623 1.801308 C 0.011184 2.435541 -1.694597 C 0.760286 1.283198 -2.029463 H 0.352107 0.593087 -2.777692 H 1.854303 1.339772 -2.016804 H -0.971386 2.520627 -2.163529 C 0.712747 3.746215 -1.444416 H 0.082572 4.498179 -0.952295 H 1.640004 3.618519 -0.865991 H 1.004656 4.152646 -2.428474 62 Le_FF_ TS propene 1re Site 1 Ti -0.133937 0.215946 -0.068665 O 1.600683 0.194916 -0.686578 N -0.886515 -1.636489 -0.876268 N 0.757044 -1.563301 1.233519 O -1.855621 0.257057 0.731039 C 0.205968 -2.592035 -0.997834 C 0.725717 -2.833244 0.431412 H 1.726106 -3.288343 0.397491 H 0.057563 -3.546618 0.936201 H 0.994703 -2.168757 -1.635123 H -0.123607 -3.545530 -1.445682 C -0.079927 -1.693757 2.448815 H 0.297727 -2.496610 3.107195 H -0.069814 -0.749774 3.011953 H -1.117453 -1.913357 2.171260 C -2.114021 -2.042767 -0.925743 H -2.316778 -3.062510 -1.294724 C -3.252198 -1.292471 -0.450848 C -3.070697 -0.186818 0.438440 C -4.205883 0.414877 1.017305 H -4.056493 1.244238 1.711160 C -5.481839 -0.039732 0.699422 H -6.350615 0.448085 1.148721 C -5.669691 -1.121581 -0.180614 H -6.676459 -1.472054 -0.414566 C -4.562657 -1.747968 -0.731521 H -4.692362 -2.607035 -1.395824 C 2.151232 -1.215817 1.656081 H 2.502056 -1.965222 2.388403 H 2.082477 -0.258196 2.201665 C 3.154587 -1.101149 0.537597 C 2.833366 -0.338143 -0.605114 C 3.769480 -0.158773 -1.633737 C 5.033128 -0.742423 -1.524049 C 5.365088 -1.504400 -0.398769 C 4.426094 -1.681726 0.621990 H 3.492600 0.436743 -2.505988 H 5.763420 -0.601989 -2.324456 H 6.353307 -1.961207 -0.315823 H 4.687779 -2.275385 1.502619 C 0.105731 2.276830 0.612286 C 1.329227 3.192572 0.541980 H -0.782735 2.767024 1.030478 H 0.343043 1.444878 1.356104 H 2.037951 2.761217 -0.186385 C 0.994876 4.629095 0.113057 H 1.908417 5.242999 0.104642 H 0.559643 4.689563 -0.895149 H 0.287921 5.099952 0.816653 C 2.041008 3.211982 1.910865 H 2.384395 2.207618 2.206763 H 2.927160 3.864498 1.873541 H 1.376876 3.594692 2.703493 C -0.729415 2.242817 -1.517542 C -0.882242 0.939791 -2.020628 H 0.197710 2.758972 -1.776281 C -1.938043 3.103373 -1.259565 H -2.295801 3.473893 -2.236163 H -1.726174 3.981268 -0.636713 H -2.755976 2.527416 -0.804047 H -1.897307 0.553660 -2.153959 H -0.120194 0.536628 -2.692991 62 Le_FF_ TS propene 1re Site 2 Ti -0.001888 0.225638 0.310574 O 1.597741 0.661725 -0.475030 N -0.281371 -1.567734 -0.833673 N 1.488519 -1.502290 1.280313 O -1.787054 -0.184116 0.811361 C 0.971940 -2.276290 -1.063569 C 1.497517 -2.656328 0.323151 H 2.509834 -3.086340 0.248221 H 0.840119 -3.438401 0.730032 H 1.679061 -1.631798 -1.601344 H 0.820510 -3.189759 -1.663990 C 0.990212 -1.960595 2.596021 H 1.063956 -1.150328 3.331873 H -0.062623 -2.263928 2.513352 H 1.580263 -2.816282 2.972267 C -1.398435 -2.142581 -1.164820 H -1.348029 -3.049898 -1.789241 C -2.710324 -1.751904 -0.722471 C -2.854014 -0.806395 0.336452 C -4.134550 -0.561209 0.869401 H -4.231589 0.146877 1.694353 C -5.244862 -1.210945 0.339621 H -6.234230 -1.003768 0.755302 C -5.115183 -2.132886 -0.716726 H -5.997095 -2.635578 -1.117627 C -3.857212 -2.408324 -1.229446 H -3.738107 -3.141614 -2.031999 C 2.872335 -0.965514 1.456052 H 2.807431 -0.140067 2.181451 H 3.496300 -1.743881 1.932683 C 3.563674 -0.482650 0.202918 C 2.893198 0.369717 -0.701827 C 3.555458 0.884857 -1.825606 C 4.893373 0.556038 -2.052331 C 5.570150 -0.289690 -1.168022 C 4.902727 -0.804135 -0.052168 H 3.008241 1.538637 -2.507689 H 5.408572 0.960944 -2.926544 H 6.615410 -0.550313 -1.346041 H 5.435123 -1.463028 0.639871 C -0.805157 2.066070 -0.531152 C -2.213159 2.659735 -0.582461 H -0.037984 2.724898 -0.957629 H -0.800167 1.146323 -1.201803 H -2.830283 2.151788 0.179054 C -2.247330 4.171807 -0.312936 H -3.278440 4.547834 -0.396493 H -1.888307 4.440999 0.691340 H -1.635754 4.719820 -1.049212 C -2.850620 2.360311 -1.955563 H -2.925061 1.277399 -2.143269 H -3.868363 2.777889 -2.004904 H -2.265282 2.810491 -2.774464 C -0.122893 2.419533 1.631312 C 0.286984 1.232882 2.261594 H -1.165305 2.712617 1.770027 C 0.866557 3.521839 1.364401 H 1.042128 4.050837 2.317565 H 0.505576 4.264836 0.642445 H 1.831630 3.124140 1.018625 H 1.339703 1.153852 2.544016 H -0.433537 0.699997 2.889057 62 Le_FF_ TS propene 1si(wrong) Site 1 Ti -0.017023 0.202631 -0.138896 O 1.742877 0.387825 -0.653277 N -0.420380 -1.799976 -0.816884 N 1.020611 -1.293076 1.381134 O -1.786175 0.042366 0.541200 C 0.805238 -2.585842 -0.769987 C 1.238637 -2.618226 0.707764 H 2.294371 -2.916002 0.783938 H 0.643551 -3.377789 1.235904 H 1.572609 -2.105273 -1.392504 H 0.654088 -3.614076 -1.141600 C 0.121934 -1.443159 2.549112 H 0.562982 -2.116696 3.305747 H -0.048562 -0.462619 3.015948 H -0.848478 -1.842197 2.231571 C -1.568235 -2.387951 -0.923045 H -1.589820 -3.451545 -1.215229 C -2.838887 -1.783501 -0.601267 C -2.895570 -0.600324 0.201322 C -4.151191 -0.138634 0.643969 H -4.185299 0.751703 1.274373 C -5.315437 -0.804841 0.275528 H -6.280716 -0.423877 0.618604 C -5.269062 -1.964031 -0.521055 H -6.190795 -2.479652 -0.796210 C -4.040433 -2.452953 -0.935937 H -3.986613 -3.367594 -1.533093 C 2.311127 -0.695743 1.853809 H 2.708869 -1.310306 2.681362 H 2.059600 0.287461 2.289648 C 3.370299 -0.535028 0.794650 C 3.029472 0.054917 -0.441016 C 4.006364 0.271172 -1.423809 C 5.329537 -0.097745 -1.173969 C 5.681910 -0.683936 0.046328 C 4.702664 -0.902081 1.020147 H 3.715328 0.726417 -2.372501 H 6.090610 0.072784 -1.939067 H 6.716972 -0.972848 0.239400 H 4.979142 -1.359256 1.974598 C -0.147160 2.319377 0.379866 C -1.288579 3.173088 0.932530 H 0.762260 2.898103 0.171526 H 0.155114 1.588525 1.202305 H -2.235526 2.642653 0.731611 C -1.155195 3.292061 2.464604 H -1.974228 3.902466 2.876207 H -1.198599 2.304544 2.951767 H -0.205684 3.776077 2.748249 C -1.357504 4.571063 0.300961 H -1.526684 4.544774 -0.785732 H -2.185367 5.146961 0.742034 H -0.427918 5.135548 0.484343 C -0.645351 2.024428 -1.815934 C -0.742641 0.666407 -2.170901 H -1.581270 2.517919 -1.545444 C 0.433765 2.896339 -2.400309 H 0.549939 3.853504 -1.875835 H 0.150242 3.125112 -3.442430 H 1.400929 2.375260 -2.420618 H -1.735320 0.209520 -2.212022 H 0.009330 0.243216 -2.844443 62 Le_FM_ TS propene 1si(wrong) Site 1 Ti -0.096456 0.548145 0.151913 O 0.508350 -0.869867 -0.849339 N -1.063958 -0.737945 1.594392 N 1.765009 -0.322530 1.546939 O -1.772126 0.710934 -0.559854 C -0.261702 -1.120781 2.755167 C 1.159525 -1.442856 2.314253 H 1.783235 -1.695630 3.190966 H 1.135506 -2.328268 1.665247 H -0.696685 -1.995239 3.268287 H -0.272593 -0.287152 3.477212 C 2.366503 0.663878 2.469820 H 1.658873 0.952152 3.254665 H 3.260768 0.241680 2.962028 H 2.668763 1.564309 1.919045 C -2.251137 -1.236290 1.459786 H -2.595209 -1.962613 2.213628 C -3.205940 -0.921861 0.421700 C -2.939923 0.066228 -0.565854 C -3.908121 0.367511 -1.534731 H -3.683409 1.128712 -2.283657 C -5.126957 -0.308823 -1.528730 H -5.873902 -0.070292 -2.289882 C -5.406632 -1.287955 -0.561175 H -6.365509 -1.809119 -0.567526 C -4.454014 -1.585189 0.404173 H -4.662749 -2.342517 1.164706 C 2.872839 -0.824129 0.663965 H 3.717861 -1.134906 1.304586 H 3.230167 0.046557 0.088485 C 2.521878 -1.964321 -0.257599 C 1.327840 -1.921725 -1.005590 C 1.001550 -2.956661 -1.895205 C 1.875757 -4.033375 -2.048787 C 3.064664 -4.090143 -1.312763 C 3.376549 -3.062365 -0.418416 H 0.068523 -2.892813 -2.458324 H 1.625696 -4.835951 -2.746736 H 3.745800 -4.935186 -1.431467 H 4.302730 -3.110733 0.161515 C 0.931047 2.191037 -0.928968 C 1.817465 3.403223 -1.237929 H 1.598059 1.305609 -1.007201 H 0.139399 2.070915 -1.692124 H 1.260651 4.328766 -1.013357 C 2.142131 3.434068 -2.743669 H 2.764110 4.309993 -2.986847 H 2.697515 2.533004 -3.052914 H 1.227019 3.491547 -3.353629 C 3.109799 3.417451 -0.410389 H 3.719106 4.300128 -0.656848 H 2.919607 3.451465 0.674586 H 3.726071 2.526365 -0.620640 C -0.122915 3.025218 0.873369 C -0.535797 2.044014 1.797050 H 0.827623 3.521440 1.077332 C -1.152183 3.849265 0.142115 H -1.478604 4.650696 0.827833 H -0.768043 4.337159 -0.763078 H -2.035597 3.251884 -0.120330 H -1.610888 1.905035 1.944460 H 0.077634 1.886085 2.682575 89 L1 FF_TS propene 1re(right) Site 1 Figure 2-A Ti -0.518193 0.313050 0.329837 O 1.302797 0.011917 0.573819 N -0.516938 2.441347 0.148710 N 0.348873 0.880571 -1.830603 O -2.347135 0.536347 -0.090293 C 0.754571 2.905138 -0.387280 C 0.873311 2.288456 -1.794295 H 1.918689 2.317099 -2.134223 H 0.284601 2.894945 -2.498182 H 1.573527 2.566898 0.262218 H 0.800646 4.005931 -0.453164 C -0.754525 0.762430 -2.810056 H -0.407844 1.005994 -3.830695 H -1.142810 -0.265660 -2.812415 H -1.574940 1.436731 -2.537989 C -1.545098 3.226975 0.158401 H -1.376911 4.305185 -0.002209 C -2.924548 2.815118 0.255098 C -3.307076 1.460526 -0.007841 C -4.687871 1.148810 -0.210327 C -5.178618 -0.248684 -0.635936 C -5.598939 2.193953 -0.017099 H -6.660978 1.983388 -0.137480 C -5.253090 3.523164 0.311134 C -6.326675 4.562739 0.509683 C -3.904681 3.822398 0.407443 H -3.580689 4.849554 0.598363 C 1.413916 -0.099388 -2.203546 H 1.689478 0.048115 -3.263443 H 0.956531 -1.102305 -2.138132 C 2.659804 -0.049745 -1.355772 C 2.527721 -0.026970 0.050474 C 3.688198 -0.031912 0.847171 C 4.956194 -0.067306 0.262359 C 5.073707 -0.091179 -1.130943 C 3.930895 -0.077518 -1.936001 I 3.503972 0.025098 2.966296 H 5.846200 -0.072292 0.893314 I 7.002299 -0.139060 -2.031739 H 4.024095 -0.093604 -3.023961 C -0.900825 -1.774662 0.865966 C 0.085785 -2.890232 1.222533 H -1.948251 -2.091287 0.940647 H -0.756899 -1.535922 -0.240367 H 1.052792 -2.423619 1.476981 C -0.367857 -3.754130 2.408298 H 0.362983 -4.556831 2.589992 H -0.458689 -3.186973 3.345960 H -1.340312 -4.233086 2.204305 C 0.321775 -3.785024 -0.012028 H 0.739541 -3.214006 -0.857016 H 1.036350 -4.588088 0.226668 H -0.614270 -4.259853 -0.350286 C -0.969691 -0.462394 2.730677 C -0.729496 0.893111 2.445294 H -0.104483 -1.048574 3.047567 C -2.312791 -0.898422 3.252042 H -2.327172 -0.676814 4.333903 H -2.505568 -1.972405 3.139813 H -3.133580 -0.334853 2.788189 H -1.567859 1.592931 2.520840 H 0.266319 1.301764 2.638594 H -5.899248 5.563740 0.664333 H -7.001894 4.612068 -0.359888 H -6.950685 4.325434 1.387478 C -6.712222 -0.283278 -0.883542 C -4.492122 -0.689602 -1.963811 C -4.871601 -1.305502 0.462351 C -7.183146 -1.685546 -1.316637 H -7.250262 0.003587 0.035258 H -6.985159 0.450196 -1.660889 C -4.956781 -2.096889 -2.387404 H -4.732555 0.041979 -2.754810 H -3.400629 -0.682542 -1.836080 C -5.331819 -2.710431 0.025906 H -3.794386 -1.311440 0.672010 H -5.380721 -1.014737 1.397595 H -8.273344 -1.654621 -1.478023 H -4.437377 -2.377659 -3.319656 C -6.476893 -2.090683 -2.622447 H -5.083132 -3.431727 0.823386 C -6.852032 -2.704214 -0.211115 C -4.610508 -3.108079 -1.277139 H -4.910903 -4.124634 -1.581922 H -3.517567 -3.136638 -1.116371 H -6.818893 -3.087413 -2.948333 H -6.734123 -1.385550 -3.431439 H -7.198634 -3.710025 -0.502281 H -7.381226 -2.442646 0.721276 89 L1 FM_TS propene 1si(right) Site 1 Figure 2-B Ti -0.527825 1.649890 0.635092 O -1.957517 0.541736 0.763482 O 0.808829 0.528108 0.016920 C -2.562435 -0.349430 1.566668 C -3.655323 -1.142380 1.132897 C -4.193508 -2.023506 2.085857 C -3.724309 -2.169184 3.404741 C -2.056604 -0.470927 2.891333 C -2.646660 -1.381085 3.791267 C -4.225669 -1.072094 -0.294478 H -2.243215 -1.460174 4.805026 H -5.035849 -2.648821 1.793717 C -4.362988 -3.145790 4.361377 C -0.951378 0.323003 3.371256 N -0.268049 1.210747 2.718795 C 0.762308 1.957373 3.444826 C 1.998180 2.148212 2.577776 N 1.675666 2.817775 1.293170 H 2.764187 2.718762 3.135568 H 2.428811 1.162602 2.356097 C 2.731603 2.553340 0.266870 H 3.647338 3.105380 0.546644 H 2.375001 3.003705 -0.674397 C 3.099952 1.110111 0.040095 C 3.777498 -1.566468 -0.468515 C 2.080588 0.144467 -0.096868 C 4.440588 0.731438 -0.074748 C 4.777627 -0.598542 -0.338228 C 2.436260 -1.197100 -0.341126 H 5.222882 1.484900 0.038837 I 6.824138 -1.153699 -0.534260 I 0.927966 -2.681790 -0.515176 H 4.036981 -2.607602 -0.664819 C 1.629760 4.282332 1.476451 H 0.982500 4.559847 2.315375 H 2.637885 4.682467 1.688830 H 1.254725 4.770596 0.565996 H 1.046180 1.432260 4.372448 H 0.341028 2.930519 3.749672 H -0.682310 0.146358 4.424750 C -1.767140 3.880064 0.176180 C -1.499041 3.420847 1.498791 H -2.354045 3.035033 2.066543 H -0.796355 3.998983 2.094984 H -1.068620 4.627708 -0.210570 C -3.198907 4.076199 -0.262713 H -3.301258 4.296505 -1.333467 H -3.825728 3.208945 -0.011727 H -3.595282 4.941659 0.296119 C -1.128045 2.521574 -1.404473 H -0.895765 1.431407 -1.414989 H -2.145787 2.562577 -1.803149 C -0.122198 3.260892 -2.301529 C 0.462412 2.293399 -3.347655 C -0.730447 4.490347 -2.992010 H 0.721206 3.615516 -1.679740 H 0.021190 4.989693 -3.622594 H -1.567421 4.195265 -3.646530 H -1.108774 5.241194 -2.281511 H 1.206296 2.804253 -3.979483 H 0.954985 1.428810 -2.875625 H -0.329485 1.908773 -4.011042 C -5.426689 -2.035795 -0.496494 C -4.731270 0.364188 -0.616217 C -3.136151 -1.470335 -1.333673 C -5.977851 -1.952047 -1.933490 H -5.116189 -3.073654 -0.289861 H -6.232055 -1.790494 0.216453 C -5.272539 0.449011 -2.057028 H -5.521157 0.641290 0.103458 H -3.908789 1.080563 -0.484851 C -3.686310 -1.373958 -2.770193 H -2.251274 -0.826940 -1.223698 H -2.801132 -2.500858 -1.126798 H -5.204668 -3.677278 3.895391 H -3.637172 -3.901504 4.703534 H -4.744858 -2.633862 5.259669 H -6.824729 -2.651979 -2.025575 C -6.458037 -0.518176 -2.219903 C -4.873829 -2.338898 -2.933760 H -2.883906 -1.646371 -3.476410 C -4.157037 0.066576 -3.049696 H -5.606780 1.482561 -2.252420 H -5.262514 -2.296276 -3.965146 H -4.546778 -3.378379 -2.759822 H -4.526654 0.150639 -4.085532 H -3.307867 0.766803 -2.959488 H -6.869329 -0.450842 -3.241111 H -7.273086 -0.241546 -1.529204 89 L1 FF_TS propene 1re(right) Site 2 Figure 3-B Ti 0.436443 -0.051199 -0.123363 O -1.358659 0.300498 -0.433800 N 0.213929 -0.015182 1.988003 N -0.583063 -2.204546 0.519630 O 2.259412 -0.177793 0.379559 C -1.007643 -0.652164 2.460544 C -0.928766 -2.102728 1.974772 H -1.870461 -2.636699 2.185729 H -0.133605 -2.604774 2.544555 H -1.889703 -0.137943 2.058234 H -1.078889 -0.634766 3.561560 C 0.366261 -3.321440 0.317901 H 0.564364 -3.459568 -0.752414 H 1.315480 -3.100518 0.824401 H -0.039717 -4.269753 0.715509 C 1.101365 0.389030 2.847007 H 0.801015 0.452689 3.905815 C 2.489274 0.655343 2.577412 C 3.078176 0.195843 1.359359 C 4.500522 0.113877 1.251061 C 5.208506 -0.608369 0.088607 C 5.232663 0.669310 2.306382 H 6.320351 0.662153 2.241867 C 4.673069 1.228590 3.478503 C 5.565922 1.818957 4.539971 C 3.296501 1.169292 3.618133 H 2.818976 1.512122 4.540558 C -1.807170 -2.475253 -0.290416 H -1.488677 -2.554386 -1.341002 H -2.204069 -3.468731 -0.012300 C -2.920953 -1.458689 -0.181259 C -2.631362 -0.079781 -0.308329 C -3.690157 0.847527 -0.275886 C -5.012108 0.419621 -0.127233 C -5.286054 -0.944529 -0.000065 C -4.244910 -1.877543 -0.023606 I -3.281150 2.927981 -0.444879 H -5.820898 1.150989 -0.106514 I -7.296785 -1.602789 0.240945 H -4.461122 -2.943685 0.074760 C 0.845486 1.881164 -1.028234 C 2.096416 2.742956 -1.189397 H -0.046144 2.328600 -1.484452 H 0.607501 1.854398 0.085859 H 2.981230 2.117259 -0.990172 C 2.238450 3.363039 -2.587334 H 3.133209 4.003000 -2.626583 H 2.345727 2.614047 -3.385799 H 1.369537 3.996973 -2.831351 C 2.079263 3.860184 -0.123705 H 2.074597 3.448653 0.898097 H 2.972413 4.496799 -0.223100 H 1.193263 4.506642 -0.236340 C 1.000263 0.233900 -2.597085 C 0.861939 -1.054158 -2.047360 H 2.019022 0.607240 -2.717064 C -0.033115 0.764799 -3.555271 H 0.130469 0.272160 -4.529678 H 0.041769 1.846606 -3.719816 H -1.052631 0.523844 -3.222271 H -0.015415 -1.633105 -2.346777 H 1.768495 -1.621646 -1.817574 H 4.997333 2.103237 5.436923 H 6.350294 1.107846 4.845518 H 6.078525 2.721970 4.168215 C 6.751262 -0.630166 0.268452 C 4.731735 -2.092474 0.035702 C 4.916603 0.057096 -1.285971 C 7.442705 -1.396357 -0.875966 H 7.141310 0.401199 0.300676 H 7.011520 -1.103857 1.229744 C 5.416976 -2.852844 -1.116506 H 4.960714 -2.579937 0.998985 H 3.638809 -2.127550 -0.090791 C 5.601653 -0.714297 -2.432838 H 3.831708 0.087396 -1.454216 H 5.273372 1.101331 -1.266644 H 8.531020 -1.382167 -0.700467 C 7.125149 -0.714425 -2.218402 H 5.044738 -3.891492 -1.129490 C 6.940298 -2.851135 -0.900615 H 5.360987 -0.219415 -3.389375 C 5.087052 -2.167009 -2.456122 H 7.627751 -1.244726 -3.044554 H 7.510631 0.319617 -2.222386 H 5.550470 -2.720001 -3.290263 H 3.997101 -2.184052 -2.636686 H 7.441587 -3.414343 -1.705612 H 7.191116 -3.358964 0.046462 89 L1 FF_TS propene 1si(monomer misorientation/chain) Figure 4-A Ti -0.546326 0.329906 0.247258 O 1.272419 0.081210 0.597504 N -0.479075 2.401669 -0.275717 N 0.361670 0.522891 -1.955063 O -2.361489 0.521285 -0.263373 C 0.810601 2.743494 -0.859008 C 0.926064 1.901876 -2.145476 H 1.974061 1.847410 -2.473683 H 0.358818 2.399594 -2.945622 H 1.612762 2.497729 -0.150723 H 0.883860 3.817316 -1.102978 C -0.729498 0.266255 -2.921364 H -0.358600 0.315195 -3.961174 H -1.151936 -0.734047 -2.751022 H -1.531636 1.001720 -2.790623 C -1.486452 3.197990 -0.432090 H -1.285556 4.228483 -0.770374 C -2.878218 2.841745 -0.301668 C -3.296845 1.472664 -0.324163 C -4.690444 1.171072 -0.437779 C -5.232422 -0.267964 -0.526929 C -5.569760 2.260187 -0.451626 H -6.638399 2.060973 -0.520050 C -5.184351 3.616917 -0.394373 C -6.225022 4.707392 -0.410007 C -3.827866 3.887928 -0.345298 H -3.473107 4.922579 -0.342665 C 1.398387 -0.538304 -2.125023 H 1.689888 -0.596162 -3.189244 H 0.911143 -1.499738 -1.886617 C 2.636549 -0.354667 -1.285113 C 2.501571 -0.040423 0.088095 C 3.670162 0.159547 0.850703 C 4.936020 -0.001517 0.280692 C 5.051736 -0.344477 -1.068772 C 3.905553 -0.504966 -1.850986 I 3.543723 0.767833 2.884414 H 5.827684 0.149200 0.890773 I 6.977323 -0.595586 -1.941231 H 3.993398 -0.749037 -2.911806 C -1.040011 -1.682715 1.006918 C -0.299094 -2.910755 1.544212 H -2.121002 -1.851782 0.946600 H -0.705771 -1.557007 -0.074883 H 0.566987 -2.572519 2.135149 C -1.209093 -3.779502 2.425882 H -0.637912 -4.597308 2.891572 H -1.690463 -3.207787 3.233609 H -2.011881 -4.234502 1.822455 C 0.272355 -3.753170 0.385392 H 1.017272 -3.187988 -0.197069 H 0.776457 -4.649612 0.778505 H -0.522918 -4.092747 -0.298876 C -1.158308 -0.177368 2.674370 C -0.988134 1.150501 2.200784 H -2.191008 -0.526474 2.759103 C -0.189369 -0.709614 3.693982 H -0.334859 -1.765769 3.940503 H -0.361681 -0.135358 4.621161 H 0.852614 -0.536986 3.395289 H -1.883883 1.756072 2.035109 H -0.100739 1.698660 2.534693 H -5.766175 5.706226 -0.432059 H -6.885288 4.617805 -1.287931 H -6.869620 4.653825 0.483093 C -6.770924 -0.307371 -0.744428 C -4.583874 -1.035903 -1.717049 C -4.944758 -1.036992 0.794667 C -7.292950 -1.755830 -0.823105 H -7.283705 0.208272 0.084250 H -7.034301 0.229103 -1.671768 C -5.100102 -2.486842 -1.785608 H -4.817600 -0.505518 -2.656506 H -3.490263 -1.035448 -1.609823 C -5.449249 -2.491438 0.709811 H -3.865653 -1.017333 1.000941 H -5.437522 -0.513388 1.631906 H -8.384466 -1.727171 -0.975497 H -4.606492 -3.001411 -2.627749 C -6.623177 -2.486008 -1.999834 H -5.209740 -3.009968 1.654101 C -6.972926 -2.490597 0.491299 C -4.765140 -3.212846 -0.468252 H -5.102659 -4.261792 -0.516051 H -3.670915 -3.241473 -0.318829 H -7.000862 -3.519767 -2.072465 H -6.873616 -1.988468 -2.952463 H -7.353865 -3.524924 0.451791 H -7.478788 -1.997370 1.338883 89 L1 FF_TS propene 1si(chain misorientation) Site 1 Figure 4-B Ti -0.465383 0.322347 0.160856 O 1.370219 0.348601 0.528449 N -0.309440 1.772597 -1.404081 N 0.391377 -0.794310 -1.758843 O -2.289946 0.316798 -0.380356 C 0.942776 1.638341 -2.134983 C 0.927914 0.217845 -2.730968 H 1.934748 -0.068401 -3.070128 H 0.273578 0.219806 -3.614670 H 1.791269 1.781262 -1.454750 H 1.026421 2.380335 -2.947708 C -0.706666 -1.574114 -2.371593 H -0.354097 -2.128632 -3.259913 H -1.098306 -2.300638 -1.645319 H -1.526346 -0.907094 -2.662202 C -1.275493 2.461676 -1.915847 H -1.042230 3.146931 -2.748030 C -2.672205 2.338173 -1.581479 C -3.171911 1.160346 -0.934442 C -4.584584 0.924317 -0.942075 C -5.235739 -0.374004 -0.430401 C -5.390552 1.943183 -1.466112 H -6.470212 1.802793 -1.454177 C -4.922316 3.146856 -2.032456 C -5.891404 4.179719 -2.547702 C -3.550837 3.305311 -2.119265 H -3.126944 4.184138 -2.613573 C 1.449136 -1.748986 -1.303303 H 1.714051 -2.420771 -2.139477 H 0.991017 -2.385386 -0.526501 C 2.703405 -1.100739 -0.776283 C 2.590410 -0.038234 0.151981 C 3.771446 0.579331 0.612438 C 5.026966 0.115899 0.209410 C 5.121018 -0.957755 -0.679265 C 3.961555 -1.552798 -1.182741 I 3.688348 2.272868 1.898361 H 5.928414 0.601124 0.585396 I 7.034159 -1.670563 -1.281576 H 4.030745 -2.376802 -1.896432 C -0.727614 -0.944325 1.935446 C -1.749437 -1.752224 2.732846 H 0.282132 -1.034993 2.357900 H -0.697356 -1.448432 0.911706 H -2.745173 -1.564390 2.305696 C -1.437157 -3.252554 2.531616 H -2.183574 -3.871382 3.053191 H -1.454258 -3.541708 1.468198 H -0.445005 -3.508608 2.938649 C -1.813681 -1.445657 4.235128 H -2.131887 -0.416164 4.451229 H -2.545629 -2.114565 4.713039 H -0.843383 -1.619584 4.728859 C -0.970409 1.287947 2.487255 C -0.816646 2.131027 1.372359 H -1.994226 1.025416 2.766892 C 0.064082 1.293510 3.579416 H 0.003167 0.434841 4.256007 H -0.108537 2.199907 4.186400 H 1.078508 1.362173 3.165796 H -1.711347 2.555883 0.909263 H 0.100558 2.722860 1.291331 H -5.372838 5.004087 -3.057813 H -6.608897 3.737540 -3.257641 H -6.481465 4.614360 -1.723579 C -6.768890 -0.408215 -0.685557 C -4.623441 -1.610438 -1.153047 C -5.030944 -0.526048 1.101444 C -7.397683 -1.719036 -0.174791 H -7.256238 0.438758 -0.175173 H -6.975051 -0.298849 -1.763690 C -5.251520 -2.920299 -0.638374 H -4.789537 -1.511527 -2.239985 H -3.536248 -1.631985 -0.992153 C -5.641711 -1.848586 1.609589 H -3.957706 -0.479645 1.330859 H -5.503557 0.328566 1.615527 H -8.481166 -1.689616 -0.376581 H -4.783212 -3.771076 -1.162446 C -6.765421 -2.914481 -0.907820 H -5.457152 -1.935198 2.694384 C -7.157084 -1.847394 1.340721 C -5.000296 -3.043755 0.876058 H -5.423838 -3.988845 1.255699 H -3.916813 -3.083435 1.075892 H -7.219160 -3.858653 -0.562461 H -6.960501 -2.845136 -1.991750 H -7.614224 -2.775804 1.722194 H -7.639055 -1.011509 1.876106 89 L1 FM_TS propene 1re Site 1 chain misorientation Figure 5-A Ti -0.449325 1.720273 0.599278 O 0.835714 0.558658 -0.052488 N -0.066585 1.252493 2.641430 N 1.697939 2.897295 1.155625 O -1.852832 0.554280 0.734234 C 0.913910 2.064918 3.357663 C 2.112898 2.320082 2.459024 H 2.841978 2.979808 2.964117 H 2.616863 1.363628 2.264888 H 1.243738 1.563654 4.283255 H 0.435423 3.011731 3.658883 C 1.549154 4.361866 1.265150 H 0.859365 4.624410 2.074306 H 2.523052 4.841405 1.473195 H 1.158841 4.772084 0.324525 C -0.597282 0.239303 3.249172 H -0.242582 0.017345 4.267755 C -1.643572 -0.629804 2.774596 C -2.304560 -0.436681 1.526221 C -3.406919 -1.264616 1.172501 C -4.229613 -1.096116 -0.119483 C -3.737544 -2.277707 2.086572 H -4.567460 -2.938805 1.843776 C -3.083415 -2.517199 3.309983 C -3.525884 -3.644851 4.207279 C -2.040759 -1.668715 3.644356 H -1.512001 -1.794564 4.593060 C 2.742733 2.634453 0.117012 H 3.654982 3.199096 0.382572 H 2.378242 3.075164 -0.825502 C 3.119053 1.186485 -0.093071 C 2.112907 0.199311 -0.189790 C 2.486292 -1.139534 -0.420077 C 3.829984 -1.489967 -0.573013 C 4.816036 -0.503797 -0.480030 C 4.462286 0.825031 -0.231292 I 0.992360 -2.645125 -0.540232 H 4.102027 -2.529824 -0.759189 I 6.867378 -1.026677 -0.711487 H 5.235151 1.592118 -0.148701 C -0.637369 3.023464 -1.239365 C -1.334229 2.299571 -2.403886 H -0.501825 4.087288 -1.449678 H 0.403680 2.654132 -1.148496 H -1.871807 1.414204 -2.018534 C -0.292521 1.782581 -3.412502 H -0.784332 1.253891 -4.244437 H 0.289266 2.614446 -3.843665 H 0.409525 1.078107 -2.939877 C -2.359807 3.206809 -3.098793 H -2.836383 2.682696 -3.940492 H -3.165099 3.535030 -2.423721 H -1.869746 4.107103 -3.506398 C -2.019709 3.768132 0.318161 C -1.635291 3.345678 1.614121 H -2.844070 3.217174 -0.145871 C -1.969373 5.231313 -0.047201 H -1.040068 5.713493 0.289135 H -2.107063 5.419434 -1.119867 H -2.800558 5.724707 0.486236 H -2.312693 2.672308 2.146227 H -1.129445 4.076836 2.249278 H -2.925437 -3.691644 5.126986 H -4.582780 -3.530979 4.498915 H -3.436161 -4.617555 3.696478 C -5.401531 -2.115335 -0.188413 C -4.857362 0.327209 -0.191870 C -3.347611 -1.326262 -1.380909 C -6.230914 -1.944417 -1.474045 H -5.007146 -3.144289 -0.152962 H -6.061288 -1.989761 0.686483 C -5.682569 0.498670 -1.484005 H -5.498662 0.486619 0.692156 H -4.062793 1.088010 -0.152255 C -4.179324 -1.142871 -2.667894 H -2.490991 -0.635641 -1.376669 H -2.926239 -2.345274 -1.347427 H -7.042874 -2.690281 -1.469777 C -6.828138 -0.527045 -1.511755 C -5.325529 -2.168412 -2.698194 H -6.097653 1.520871 -1.508139 C -4.773273 0.278176 -2.707635 H -3.520921 -1.294775 -3.539988 H -5.907771 -2.062189 -3.628958 H -4.921092 -3.195123 -2.691218 H -7.437524 -0.392389 -2.421112 H -7.501290 -0.373065 -0.650927 H -5.349424 0.420900 -3.637506 H -3.967378 1.027605 -2.718737 89 L1 FM_TS propene 1re Site 2 Figure 5-B Ti -0.451158 1.585493 -0.067829 O 0.893496 0.373736 0.292076 N -0.592638 2.110946 2.109821 N 1.406858 3.053872 0.343544 O -1.929598 0.613183 0.326851 C 0.401077 3.051077 2.619717 C 1.679475 2.917644 1.803978 H 2.420634 3.672973 2.121375 H 2.118023 1.927751 1.980895 H 0.624269 2.873722 3.685893 H -0.003478 4.076982 2.550762 C 1.212604 4.483551 0.009155 H 0.365120 4.905448 0.560814 H 2.117717 5.064463 0.260087 H 1.017896 4.596096 -1.064059 C -1.432635 1.575268 2.934493 H -1.359723 1.845337 4.001691 C -2.482308 0.630581 2.625645 C -2.706864 0.132288 1.312107 C -3.711606 -0.844401 1.068979 C -3.946323 -1.489042 -0.310949 C -4.476057 -1.228799 2.180785 H -5.263334 -1.967508 2.036823 C -4.301833 -0.737863 3.489943 C -5.186788 -1.221948 4.610496 C -3.287543 0.186107 3.695983 H -3.099255 0.580272 4.698495 C 2.577132 2.577565 -0.461532 H 3.419325 3.272176 -0.290474 H 2.294840 2.698429 -1.520004 C 3.071975 1.168612 -0.212991 C 2.185621 0.114683 0.108593 C 2.703448 -1.186229 0.284918 C 4.065009 -1.442970 0.125506 C 4.932091 -0.392993 -0.194414 C 4.439807 0.903725 -0.350626 I 1.389920 -2.769986 0.810318 H 4.446160 -2.456402 0.257786 I 7.014159 -0.773106 -0.427853 H 5.122795 1.722774 -0.586722 C -1.671039 3.396742 -0.807112 C -3.207293 3.419038 -0.924986 H -1.218679 4.303417 -1.220964 H -1.430326 3.431877 0.280914 C -3.823606 4.101927 0.310351 C -3.703472 4.108401 -2.204573 H -3.572821 2.378924 -0.933096 H -4.803991 4.115664 -2.232459 H -3.366597 5.158335 -2.245294 H -3.363887 3.610149 -3.124951 H -4.923045 4.114900 0.242604 H -3.555214 3.575805 1.240649 H -3.484433 5.147930 0.399543 C -0.977475 2.181086 -2.520919 C -0.158101 1.086041 -2.158534 H -0.599120 0.082478 -2.147146 H 0.902327 1.106272 -2.431506 H -2.033859 1.957155 -2.686187 C -0.418498 3.283947 -3.383493 H 0.610502 3.551794 -3.100209 H -0.373396 2.896886 -4.416420 H -1.035133 4.191506 -3.399481 H -6.243610 -0.974497 4.417353 H -5.127821 -2.317084 4.720093 H -4.906464 -0.771181 5.573138 C -5.098208 -2.531446 -0.278991 C -4.324151 -0.422097 -1.378852 C -2.663743 -2.238939 -0.779136 C -5.310019 -3.180876 -1.660257 H -4.871908 -3.320061 0.457915 H -6.036819 -2.048100 0.041193 C -4.528626 -1.071400 -2.761923 H -5.243322 0.101049 -1.063313 H -3.529080 0.333599 -1.442303 C -2.874159 -2.875623 -2.167138 H -1.807830 -1.549276 -0.806484 H -2.412845 -3.018508 -0.040205 H -6.133593 -3.909721 -1.581963 C -5.674023 -2.096186 -2.688880 C -4.020817 -3.899378 -2.096955 H -1.941142 -3.379731 -2.470558 C -3.230061 -1.780999 -3.192233 H -4.781615 -0.283177 -3.491699 H -4.166950 -4.379103 -3.079362 H -3.770911 -4.703946 -1.384306 H -3.355212 -2.226273 -4.193497 H -2.404550 -1.051574 -3.274520 H -5.844004 -2.550532 -3.679349 H -6.615045 -1.596122 -2.401760 89 L1 FF_TS propene Site 2 Chain misorientation Figure S5-B Ti 0.510928 -0.042146 -0.181731 O -1.302547 0.310846 -0.434915 N 0.245021 0.103117 1.922585 N -0.457627 -2.183414 0.562465 O 2.323258 -0.177468 0.371724 C -0.942628 -0.564263 2.434307 C -0.791686 -2.029053 2.016390 H -1.699433 -2.604299 2.265258 H 0.037493 -2.459084 2.596260 H -1.852332 -0.112710 2.020665 H -1.004217 -0.500538 3.534087 C 0.515621 -3.286901 0.401190 H 0.703451 -3.470111 -0.664078 H 1.465060 -3.019601 0.883871 H 0.136048 -4.224137 0.847766 C 1.105109 0.599857 2.757808 H 0.790867 0.729026 3.806510 C 2.487645 0.882548 2.482921 C 3.113441 0.308261 1.332202 C 4.541030 0.241515 1.282632 C 5.307043 -0.539854 0.202178 C 5.232437 0.907214 2.301476 H 6.321424 0.906846 2.270147 C 4.632924 1.575270 3.392124 C 5.484506 2.279102 4.417294 C 3.253701 1.511654 3.490128 H 2.740233 1.937104 4.357126 C -1.684677 -2.520295 -0.211696 H -1.383857 -2.689289 -1.256047 H -2.070446 -3.492349 0.146024 C -2.809794 -1.510375 -0.154789 C -2.562411 -0.120058 -0.289412 C -3.662366 0.761735 -0.227260 C -4.969019 0.282916 -0.090702 C -5.197311 -1.089659 0.012781 C -4.119067 -1.976493 -0.004293 I -3.383303 2.868448 -0.278469 H -5.801738 0.986462 -0.054948 I -7.181361 -1.830072 0.226009 H -4.292175 -3.049869 0.098522 C 1.071569 1.808985 -1.182706 C 0.276090 2.958504 -1.803813 H 2.158991 1.937392 -1.269261 H 0.853050 1.863574 -0.066102 H -0.781450 2.653073 -1.849784 C 0.358769 4.172742 -0.852939 H -0.229786 5.012227 -1.255324 H -0.037943 3.937857 0.147087 H 1.399338 4.519704 -0.738482 C 0.719583 3.386525 -3.209871 H 0.563708 2.610345 -3.972177 H 0.133384 4.262744 -3.526266 H 1.782302 3.681605 -3.229451 C 0.927927 0.111759 -2.735991 C 0.727315 -1.130915 -2.113401 H 0.030201 0.625303 -3.089623 C 2.198224 0.399064 -3.487794 H 2.007714 0.114492 -4.538203 H 3.030971 -0.215480 -3.128291 H 2.500726 1.451773 -3.494482 H -0.263781 -1.574881 -2.204040 H 1.574575 -1.822728 -2.056928 H 4.880327 2.667398 5.249654 H 6.247374 1.603431 4.836922 H 6.022198 3.130494 3.967696 C 6.838729 -0.562286 0.458616 C 4.824073 -2.021548 0.172191 C 5.086864 0.091578 -1.198621 C 7.577652 -1.365088 -0.630100 H 7.235240 0.466635 0.472781 H 7.050833 -1.003670 1.447188 C 5.559333 -2.819409 -0.921806 H 5.002866 -2.479809 1.160306 H 3.739616 -2.055113 -0.008811 C 5.812923 -0.719655 -2.291052 H 4.010341 0.137517 -1.404959 H 5.458513 1.130900 -1.190038 H 8.657051 -1.349046 -0.406275 C 7.325604 -0.721569 -2.005829 H 5.182076 -3.856337 -0.922596 C 7.070787 -2.817980 -0.636244 H 5.622181 -0.253001 -3.273047 C 5.293979 -2.171663 -2.294162 H 7.862489 -1.279199 -2.791407 H 7.717088 0.309953 -2.022715 H 5.791849 -2.749671 -3.090688 H 4.212534 -2.194763 -2.520300 H 7.605856 -3.405664 -1.401051 H 7.275031 -3.299196 0.335564 89 L1 FF_TS propene 1si(monomer misorientation/chain) Site 2 Ti 0.423472 -0.063199 -0.136476 O -1.379437 0.302999 -0.386412 N 0.176020 -0.163094 1.982221 N -0.637392 -2.265503 0.412560 O 2.236825 -0.208781 0.378482 C -1.056105 -0.806149 2.416814 C -0.981394 -2.233328 1.869130 H -1.924046 -2.774431 2.056909 H -0.187179 -2.762215 2.415695 H -1.930271 -0.268036 2.030770 H -1.135587 -0.835597 3.516927 C 0.311601 -3.368385 0.148929 H 0.517219 -3.439557 -0.926874 H 1.258155 -3.179359 0.673127 H -0.095457 -4.340205 0.484672 C 1.058177 0.169326 2.874650 H 0.744086 0.171894 3.931314 C 2.455117 0.420590 2.645197 C 3.053574 0.056967 1.400797 C 4.476573 -0.034432 1.311674 C 5.204328 -0.623150 0.091057 C 5.198541 0.405131 2.428083 H 6.286715 0.382964 2.380687 C 4.629471 0.867168 3.635389 C 5.511168 1.340334 4.762674 C 3.249234 0.826640 3.740844 H 2.757987 1.099210 4.679261 C -1.866669 -2.491834 -0.399274 H -1.558462 -2.560741 -1.453757 H -2.282374 -3.484029 -0.143979 C -2.962997 -1.457966 -0.260340 C -2.655127 -0.076947 -0.302436 C -3.705774 0.858472 -0.231116 C -5.035050 0.440281 -0.134241 C -5.326858 -0.925342 -0.095444 C -4.295362 -1.867091 -0.152566 I -3.273065 2.941436 -0.253108 H -5.835295 1.179455 -0.083779 I -7.349216 -1.571327 0.066869 H -4.525596 -2.934372 -0.119019 C 0.758505 1.940475 -0.999829 C 1.922308 2.914902 -1.224069 H -0.200783 2.347165 -1.339731 H 0.627889 1.835486 0.124307 H 2.779044 2.365928 -1.646396 C 1.526725 4.041108 -2.193955 H 2.391713 4.682876 -2.422662 H 1.129823 3.663396 -3.148532 H 0.746628 4.679238 -1.747076 C 2.406018 3.522597 0.107806 H 2.764679 2.750851 0.804490 H 3.237056 4.222196 -0.072199 H 1.599658 4.088070 0.603844 C 0.732994 0.377566 -2.641827 C 0.679258 -0.939160 -2.112216 H -0.230566 0.803020 -2.934544 C 1.900010 0.801521 -3.488384 H 1.929282 1.873995 -3.704030 H 1.775582 0.281843 -4.455047 H 2.862813 0.481434 -3.073005 H -0.253166 -1.483991 -2.265455 H 1.597185 -1.536981 -2.151536 H 4.928848 1.558735 5.669225 H 6.271856 0.585876 5.020282 H 6.052332 2.259573 4.482583 C 6.743928 -0.675811 0.288610 C 4.721272 -2.084601 -0.155946 C 4.934041 0.216902 -1.186362 C 7.447504 -1.290285 -0.937075 H 7.137461 0.340793 0.456566 H 6.990187 -1.270240 1.184385 C 5.421690 -2.696410 -1.384901 H 4.932439 -2.690809 0.741788 H 3.630707 -2.095803 -0.304050 C 5.625526 -0.407370 -2.415110 H 3.850624 0.281798 -1.348291 H 5.299052 1.246536 -1.028646 H 8.533764 -1.302162 -0.749208 C 7.147027 -0.440977 -2.185150 H 5.047292 -3.723433 -1.534861 C 6.942738 -2.727630 -1.153498 H 5.400010 0.205790 -3.304939 C 5.108983 -1.843721 -2.629376 H 7.658113 -0.863899 -3.066258 H 7.534999 0.583614 -2.053604 H 5.580500 -2.286686 -3.522575 H 4.020802 -1.836505 -2.820667 H 7.452014 -3.185235 -2.018212 H 7.181422 -3.352756 -0.276027 62 L2 FF_TS propene 1re(right) Site 1 Ti -1.883756 -0.072541 0.333763 O -0.116195 0.413103 0.054648 N -2.219701 -1.372577 -1.353478 N -0.788326 -2.138449 0.772356 O -3.636912 -0.629306 0.772860 C -0.965618 -2.006686 -1.736623 C -0.522041 -2.848171 -0.525165 H 0.544465 -3.102030 -0.611301 H -1.083838 -3.793767 -0.524686 H -0.221327 -1.233342 -1.971650 H -1.080009 -2.653565 -2.623522 C -1.683947 -2.944445 1.635337 H -1.219834 -3.912844 1.894803 H -1.894553 -2.399389 2.566393 H -2.636874 -3.126954 1.125247 C -3.345453 -1.845021 -1.782123 H -3.330470 -2.569033 -2.614265 C -4.634683 -1.565390 -1.195229 C -4.726898 -1.020165 0.123525 C -5.991831 -0.921836 0.735049 H -6.048818 -0.525014 1.750320 C -7.135849 -1.317635 0.048654 H -8.110437 -1.222969 0.534202 C -7.055988 -1.846139 -1.252846 H -7.961395 -2.158795 -1.775955 C -5.814931 -1.982811 -1.855420 H -5.735591 -2.417142 -2.855948 C 0.474615 -1.873327 1.528160 H 0.895911 -2.833359 1.876600 H 0.186523 -1.313826 2.435523 C 1.535615 -1.109555 0.775264 C 1.171342 0.064935 0.079341 C 2.166648 0.816467 -0.571875 C 3.503487 0.414156 -0.528209 C 3.854292 -0.749138 0.164125 C 2.874302 -1.510094 0.808841 I 1.630033 2.577948 -1.636856 H 4.265865 1.006386 -1.035649 I 5.891181 -1.362607 0.234870 H 3.150744 -2.417983 1.349294 C -2.060882 1.404254 1.927551 C -1.026773 2.378870 2.494079 H -3.054223 1.508889 2.382436 H -1.726688 0.351296 2.216592 H -0.193305 2.451317 1.773955 C -1.584276 3.787800 2.744527 H -0.802863 4.429506 3.179198 H -1.931995 4.284961 1.827361 H -2.424811 3.762339 3.458229 C -0.446916 1.809960 3.806355 H 0.047847 0.837943 3.647732 H 0.306109 2.497365 4.221995 H -1.232514 1.674034 4.568044 C -2.699731 2.318763 -0.066575 C -2.577921 1.416535 -1.137589 H -1.858575 2.997482 0.092021 C -4.057967 2.799500 0.371193 H -4.388594 3.562536 -0.355151 H -4.057372 3.272453 1.360952 H -4.799271 1.987941 0.359654 H -3.494838 1.033407 -1.595986 H -1.701491 1.486827 -1.788260 62 L2 FM_TS propene 1re(right) Site 1 Ti -1.980184 -1.006639 -0.044252 O -0.338051 -0.258971 0.348669 N -1.944834 -0.459097 -2.137824 N -0.366491 -2.605028 -1.082849 O -3.069867 0.443510 0.124187 C -1.328669 -1.422583 -3.049593 C -0.077910 -2.010162 -2.413677 H 0.375640 -2.761602 -3.085563 H 0.658622 -1.206846 -2.278586 H -1.065191 -0.948825 -4.010463 H -2.066595 -2.211460 -3.273984 C -0.875889 -3.982812 -1.237429 H -1.736308 -4.010500 -1.914075 H -0.093706 -4.645363 -1.649995 H -1.184523 -4.382571 -0.261981 C -2.383336 0.660431 -2.620460 H -2.226315 0.856463 -3.693259 C -3.094876 1.691848 -1.902912 C -3.437488 1.546180 -0.531339 C -4.163489 2.551379 0.122407 H -4.417602 2.418969 1.175190 C -4.539146 3.697119 -0.577209 H -5.102176 4.477952 -0.060014 C -4.205002 3.861141 -1.931713 H -4.505263 4.763922 -2.466415 C -3.492341 2.864476 -2.584701 H -3.230285 2.979188 -3.639998 C 0.884500 -2.696995 -0.260892 H 1.545228 -3.461749 -0.707161 H 0.586506 -3.088076 0.726806 C 1.669204 -1.418819 -0.098916 C 0.988979 -0.227822 0.230875 C 1.724389 0.959160 0.420067 C 3.116515 0.957066 0.297092 C 3.782384 -0.229672 -0.029760 C 3.060365 -1.411054 -0.234235 I 0.711096 2.756575 0.896978 H 3.676501 1.879706 0.452087 I 5.892290 -0.234065 -0.229246 H 3.582699 -2.333559 -0.496360 C -2.298404 -2.084379 1.883781 C -2.273647 -0.886237 2.857557 H -2.722271 -2.945588 2.401972 H -1.272918 -2.420102 1.613662 H -1.888817 0.020846 2.362235 C -1.290013 -1.201115 4.001473 H -1.243763 -0.358001 4.708906 H -1.603550 -2.096565 4.563209 H -0.270013 -1.373180 3.623269 C -3.673672 -0.563396 3.391039 H -3.625241 0.255571 4.125101 H -4.354593 -0.242767 2.587655 H -4.122071 -1.434338 3.898167 C -3.953901 -2.600048 0.538405 C -3.676592 -2.258425 -0.809834 H -4.603717 -1.916530 1.091090 C -4.102545 -4.053134 0.922741 H -3.274655 -4.674810 0.551752 H -4.206005 -4.208553 2.005549 H -5.025354 -4.425353 0.445857 H -4.266621 -1.452889 -1.255043 H -3.446901 -3.080675 -1.490605 62 L2_FF_TS stereorror Site 1 Ti -1.798406 -0.071549 0.253542 O -0.028787 0.494152 0.150770 N -1.959957 -1.039530 -1.668866 N -0.687602 -2.153424 0.408285 O -3.554496 -0.757888 0.440822 C -0.666637 -1.591194 -2.050278 C -0.306328 -2.626122 -0.966982 H 0.767054 -2.861280 -1.008286 H -0.852662 -3.557952 -1.173783 H 0.078433 -0.785371 -2.092961 H -0.699287 -2.080129 -3.039162 C -1.607272 -3.119892 1.053416 H -1.127052 -4.108230 1.166769 H -1.890766 -2.756983 2.051495 H -2.521063 -3.227567 0.457807 C -3.035760 -1.434299 -2.269989 H -2.936018 -1.990950 -3.217139 C -4.374107 -1.284414 -1.749117 C -4.581507 -1.018113 -0.359360 C -5.892625 -1.055464 0.153943 H -6.040136 -0.873065 1.219840 C -6.969653 -1.312159 -0.688552 H -7.981186 -1.323652 -0.274847 C -6.775835 -1.566786 -2.058724 H -7.629984 -1.773956 -2.705774 C -5.488645 -1.570700 -2.573157 H -5.320697 -1.794607 -3.630321 C 0.507162 -1.982751 1.294677 H 0.923138 -2.977093 1.536004 H 0.138676 -1.560078 2.245929 C 1.600429 -1.112857 0.729844 C 1.260045 0.141039 0.171976 C 2.284377 0.948037 -0.359618 C 3.619065 0.538228 -0.298813 C 3.944395 -0.691448 0.279931 C 2.936303 -1.519725 0.780416 I 1.824693 2.794318 -1.309619 H 4.400688 1.177912 -0.710033 I 5.978472 -1.308106 0.384584 H 3.186539 -2.488850 1.217312 C -2.165732 1.024761 2.099076 C -3.388488 1.118718 3.011907 H -1.327356 1.651202 2.432905 H -1.779966 -0.047105 2.180872 H -4.261486 0.761248 2.439226 C -3.210896 0.162850 4.210091 H -4.088419 0.211220 4.873678 H -3.100688 -0.883666 3.882468 H -2.325715 0.431208 4.810713 C -3.674430 2.540173 3.517611 H -3.908029 3.247524 2.708665 H -4.541088 2.530678 4.196119 H -2.817651 2.942377 4.083656 C -2.667933 2.335994 0.308891 C -2.519908 1.653587 -0.913335 H -3.676925 2.348571 0.728449 C -1.774574 3.492482 0.666248 H -1.827937 3.773271 1.725256 H -2.115529 4.363508 0.079242 H -0.730098 3.296849 0.391135 H -3.419719 1.274429 -1.405416 H -1.687383 1.926261 -1.570203 62 L2_FF_TS right insertion Site 2 Ti -1.754105 -0.389666 0.659712 O -0.044155 0.281881 0.456221 N -1.764354 -1.417865 -1.222999 N -0.382876 -2.440590 0.935361 O -3.572862 -0.903188 0.600780 C -0.467099 -1.999384 -1.546583 C -0.172907 -3.011018 -0.435335 H 0.850211 -3.409577 -0.534879 H -0.864435 -3.857039 -0.558722 H 0.298277 -1.214438 -1.594841 H -0.482408 -2.516520 -2.521192 C -1.076706 -3.437400 1.781351 H -1.159702 -3.068144 2.811036 H -2.087764 -3.619513 1.391651 H -0.525831 -4.395422 1.806387 C -2.787096 -1.711841 -1.968413 H -2.598851 -2.220276 -2.928341 C -4.168528 -1.510782 -1.620395 C -4.523741 -1.173023 -0.281165 C -5.882498 -1.146535 0.085887 H -6.141975 -0.909061 1.119121 C -6.863718 -1.413649 -0.864053 H -7.915806 -1.379698 -0.570017 C -6.524461 -1.731622 -2.192876 H -7.307519 -1.941586 -2.923590 C -5.188894 -1.793132 -2.559515 H -4.910297 -2.065328 -3.581372 C 0.929480 -2.114063 1.568107 H 0.715664 -1.710670 2.569713 H 1.491202 -3.052687 1.727287 C 1.810931 -1.141875 0.816762 C 1.267722 0.068179 0.326282 C 2.116890 0.999091 -0.300702 C 3.483059 0.740816 -0.437460 C 4.009633 -0.460173 0.045686 C 3.177074 -1.396924 0.666333 I 1.313592 2.819351 -1.051880 H 4.129185 1.473666 -0.922544 I 6.088328 -0.864277 -0.172112 H 3.592084 -2.333508 1.045489 C -2.458314 1.661888 0.659234 C -3.857214 2.277761 0.647741 H -1.654216 2.405301 0.726523 H -2.297120 1.164169 -0.353281 H -4.580275 1.504666 0.961513 C -3.997126 3.488073 1.583032 H -5.011555 3.908776 1.508155 H -3.830926 3.238334 2.641344 H -3.287812 4.286480 1.308154 C -4.226725 2.686478 -0.794098 H -4.222197 1.822272 -1.477329 H -5.235322 3.127655 -0.820341 H -3.522758 3.437605 -1.188777 C -2.174843 0.932006 2.816002 C -1.834885 -0.429966 2.872698 H -3.235908 1.175774 2.898216 C -1.196706 1.982264 3.269094 H -1.208095 1.993546 4.373177 H -1.455091 2.993177 2.930688 H -0.172477 1.748060 2.945742 H -0.842618 -0.682935 3.254433 H -2.630326 -1.160731 3.046243 62 L2_FF_TS stereoerror Site 2 Ti -1.831558 -0.411041 0.599536 O -0.115686 0.270068 0.431203 N -1.824673 -1.247729 -1.375914 N -0.517506 -2.490815 0.703977 O -3.625765 -1.012566 0.508871 C -0.534727 -1.821843 -1.733735 C -0.280912 -2.933826 -0.710953 H 0.738522 -3.338275 -0.821692 H -0.981366 -3.753105 -0.927469 H 0.246613 -1.052254 -1.702120 H -0.545413 -2.252665 -2.749590 C -1.242959 -3.558405 1.430493 H -1.319261 -3.305844 2.495198 H -2.256526 -3.668621 1.021938 H -0.714432 -4.525511 1.349416 C -2.845176 -1.447855 -2.153485 H -2.658637 -1.851489 -3.162380 C -4.224661 -1.271817 -1.782880 C -4.576424 -1.135149 -0.406427 C -5.936382 -1.147671 -0.041834 H -6.198398 -1.065955 1.014434 C -6.919443 -1.253076 -1.021286 H -7.971421 -1.248197 -0.724905 C -6.582244 -1.371596 -2.382602 H -7.366457 -1.457163 -3.136822 C -5.246552 -1.397040 -2.753225 H -4.968974 -1.516785 -3.804154 C 0.780956 -2.251820 1.396921 H 0.549858 -1.954412 2.430163 H 1.325127 -3.210935 1.472064 C 1.696323 -1.230741 0.760386 C 1.197543 0.022171 0.325109 C 2.100728 0.949288 -0.232919 C 3.464947 0.659401 -0.326260 C 3.944968 -0.572877 0.119884 C 3.060735 -1.515372 0.649989 I 1.423726 2.815723 -0.989743 H 4.146074 1.395334 -0.754892 I 6.020609 -1.017211 -0.027758 H 3.432026 -2.485169 0.988612 C -2.703545 1.574792 0.765321 C -2.150249 2.994234 0.869813 H -3.799552 1.547522 0.814370 H -2.438256 1.204367 -0.280478 H -1.059031 2.932851 1.016837 C -2.396301 3.711396 -0.475919 H -1.983707 4.732061 -0.443901 H -1.917892 3.183835 -1.315288 H -3.475053 3.794255 -0.689393 C -2.759982 3.830804 2.004867 H -2.545378 3.433809 3.007562 H -2.348943 4.851265 1.973608 H -3.854436 3.916428 1.897690 C -2.464304 0.644298 2.864390 C -1.833902 -0.607390 2.811168 H -1.820182 1.504666 3.057131 C -3.904168 0.764938 3.279383 H -4.347625 1.738218 3.037334 H -3.940690 0.652340 4.377233 H -4.512590 -0.036895 2.838709 H -0.773674 -0.646729 3.068697 H -2.434564 -1.494468 3.035634 62 L2_FM_TS stereoerror Site 1 Ti 2.020022 -0.801916 0.217965 O 0.359478 -0.165289 -0.293154 N 1.925428 0.147039 2.157288 N 0.472391 -2.230811 1.526116 O 3.034420 0.640911 -0.238419 C 1.354556 -0.652786 3.240196 C 0.144006 -1.421962 2.730626 H -0.265128 -2.065250 3.530626 H -0.640429 -0.703436 2.458302 H 1.055465 -0.016172 4.090144 H 2.131429 -1.340589 3.614357 C 1.027186 -3.542836 1.924533 H 1.843453 -3.422516 2.644472 H 0.249166 -4.166792 2.399267 H 1.407865 -4.076324 1.043462 C 2.275134 1.370214 2.400948 H 2.086309 1.769903 3.410108 C 2.923609 2.280723 1.486735 C 3.302314 1.880897 0.176540 C 3.964585 2.781235 -0.669361 H 4.244442 2.453370 -1.671785 C 4.243241 4.071754 -0.221754 H 4.756370 4.769203 -0.888391 C 3.873930 4.485748 1.068656 H 4.097977 5.499181 1.406068 C 3.223035 3.594930 1.911716 H 2.933384 3.905647 2.919196 C -0.766185 -2.512629 0.726582 H -1.401069 -3.213236 1.297736 H -0.441331 -3.059513 -0.174602 C -1.599961 -1.315153 0.342660 C -0.967817 -0.170723 -0.189438 C -1.754037 0.925246 -0.593910 C -3.145278 0.881029 -0.477807 C -3.761049 -0.255346 0.055719 C -2.991714 -1.346223 0.469786 I -0.817948 2.651672 -1.404118 H -3.743440 1.733889 -0.800950 I -5.880988 -0.321483 0.246976 H -3.474083 -2.231211 0.890290 C 2.418142 -2.115721 -1.513997 C 2.743570 -3.336841 -2.381511 H 1.319339 -2.149925 -1.349831 H 2.640051 -1.174525 -2.051790 H 3.838219 -3.460585 -2.437621 C 2.248413 -3.093541 -3.820044 H 2.493807 -3.953573 -4.462913 H 1.154955 -2.954466 -3.850067 H 2.713842 -2.199135 -4.262763 C 2.149181 -4.636306 -1.821321 H 2.410073 -5.490948 -2.463561 H 2.517329 -4.870685 -0.809327 H 1.047432 -4.584453 -1.780205 C 4.071813 -2.354593 -0.000807 C 3.754608 -1.825557 1.265767 H 3.906118 -3.424257 -0.140968 C 5.188148 -1.749117 -0.812696 H 6.135452 -2.166781 -0.428814 H 5.140921 -1.990853 -1.882504 H 5.229447 -0.658265 -0.693392 H 4.337667 -0.971004 1.621310 H 3.425563 -2.517790 2.039317 62 L2_FM_TS right insertion Site 2 Ti 1.718239 -0.756482 -0.174537 O 0.123770 0.156816 -0.045867 N 2.209236 -0.128026 1.959942 N 0.460898 -2.233001 1.211486 O 2.895506 0.570393 -0.548833 C 1.607372 -0.942252 3.010078 C 0.288469 -1.514717 2.508384 H -0.146150 -2.197002 3.260590 H -0.424165 -0.695492 2.353043 H 1.429450 -0.361478 3.931834 H 2.309160 -1.752061 3.279873 C 1.057965 -3.566587 1.457828 H 2.039172 -3.476428 1.938016 H 0.402272 -4.167711 2.111869 H 1.184545 -4.101948 0.509319 C 2.861184 0.939570 2.283454 H 2.930172 1.216381 3.349532 C 3.538472 1.835833 1.370596 C 3.543310 1.620421 -0.034298 C 4.224070 2.506225 -0.880406 H 4.208979 2.323557 -1.956116 C 4.895583 3.601523 -0.338468 H 5.421891 4.288933 -1.005194 C 4.900517 3.832470 1.046155 H 5.427937 4.694637 1.458024 C 4.226840 2.955875 1.887349 H 4.223696 3.126585 2.967351 C -0.868377 -2.466644 0.556282 H -1.437403 -3.181699 1.177133 H -0.657768 -2.988481 -0.391369 C -1.745937 -1.259229 0.300258 C -1.197822 -0.002462 -0.045638 C -2.064868 1.073460 -0.328596 C -3.448772 0.905455 -0.282307 C -3.981836 -0.341140 0.063420 C -3.136161 -1.411351 0.361819 I -1.245136 2.967597 -0.826482 H -4.106212 1.746292 -0.507894 I -6.091547 -0.602772 0.150994 H -3.557902 -2.379186 0.641930 C 3.349974 -2.346102 -0.415814 C 4.780182 -2.013139 -0.888093 H 3.190410 -3.425106 -0.322117 H 3.245313 -1.955836 0.626256 C 5.709177 -1.802830 0.321292 C 5.363353 -3.088355 -1.816686 H 4.749582 -1.058308 -1.442100 H 6.386116 -2.817963 -2.121203 H 5.418343 -4.064231 -1.305135 H 4.779723 -3.224428 -2.739550 H 6.728321 -1.547158 -0.009095 H 5.355082 -0.984376 0.968464 H 5.779458 -2.717018 0.934705 C 2.140153 -2.229961 -2.241884 C 1.078597 -1.294715 -2.172279 H 1.206746 -0.319290 -2.656915 H 0.047988 -1.666203 -2.175786 H 3.055584 -1.877836 -2.722681 C 1.840142 -3.693559 -2.446599 H 2.689606 -4.354669 -2.232152 H 0.967094 -4.027407 -1.865752 H 1.581267 -3.825412 -3.511667 93 L3_FF_TS right insertion Site 1 Ti -0.012058 0.021977 0.519140 O 1.806509 -0.360643 0.638687 N -0.004944 2.074332 1.109488 N 0.843835 1.293034 -1.290657 O -1.852506 0.373249 0.255962 C 1.255412 2.707985 0.758778 C 1.379798 2.628565 -0.779879 H 2.082944 2.169637 1.240746 H 1.295859 3.761349 1.086060 H 2.445815 2.691274 -1.041072 C 0.595266 3.721072 -1.533628 H 1.221781 4.604882 -1.722474 H -0.271087 4.055327 -0.938521 C 0.106122 3.026597 -2.806223 H -0.757444 3.524217 -3.270843 H 0.904597 2.978778 -3.564778 C -0.241139 1.636568 -2.276615 H -0.305637 0.855898 -3.047640 H -1.204067 1.661884 -1.750275 C -1.028689 2.791736 1.445627 H -0.859800 3.851231 1.700074 C -2.407111 2.363578 1.427210 C -2.804410 1.199400 0.695005 C -4.191177 0.980992 0.424079 C -4.699098 -0.153219 -0.487845 C -5.091067 1.873879 1.018147 H -6.157137 1.719275 0.855915 C -4.729074 2.985782 1.809792 C -5.791122 3.868727 2.413988 C -3.376808 3.236419 1.971108 H -3.042263 4.121341 2.520215 C 1.909813 0.509260 -1.995451 H 2.183968 1.017748 -2.935545 H 1.455381 -0.455106 -2.281730 C 3.161169 0.259223 -1.191054 C 3.027013 -0.209163 0.134718 C 4.189047 -0.486259 0.878053 C 5.458822 -0.322874 0.327344 C 5.567887 0.134093 -0.987552 C 4.433193 0.430761 -1.745208 Br 4.010190 -1.105913 2.719001 H 6.348032 -0.545422 0.918025 Br 7.337884 0.370532 -1.774267 H 4.540240 0.791626 -2.770145 C -0.403099 -2.121569 0.291989 C 0.580270 -3.292933 0.211068 H -1.451619 -2.442309 0.267103 H -0.275743 -1.506308 -0.660949 H 1.555345 -2.947605 0.595272 C 0.140616 -4.519951 1.022932 H 0.871360 -5.333919 0.900487 H 0.063821 -4.318928 2.101116 H -0.835923 -4.898487 0.676775 C 0.787401 -3.694341 -1.264188 H 1.196752 -2.862965 -1.860841 H 1.497635 -4.532616 -1.337863 H -0.158721 -4.015708 -1.730756 C -0.427110 -1.558561 2.492254 C -0.183563 -0.189877 2.708104 H 0.439642 -2.218541 2.568982 C -1.766202 -2.147189 2.848315 H -2.587647 -1.457518 2.611334 H -1.770512 -2.307686 3.940847 H -1.964567 -3.117965 2.377709 H -1.017487 0.434137 3.044780 H 0.816022 0.121984 3.022437 H -5.354944 4.745529 2.913677 H -6.495742 4.229716 1.647435 H -6.385430 3.318079 3.162225 C -6.236036 -0.087142 -0.705586 C -4.033408 -0.061534 -1.894085 C -4.386065 -1.547086 0.125701 C -6.725906 -1.220118 -1.628721 H -6.758962 -0.166428 0.262057 H -6.512881 0.886947 -1.143224 C -4.517806 -1.202231 -2.810596 H -4.276256 0.916398 -2.345032 H -2.940254 -0.110823 -1.792027 C -4.864743 -2.681654 -0.802107 H -3.305889 -1.634521 0.299474 H -4.879089 -1.629283 1.109807 H -7.817917 -1.127295 -1.748769 H -4.013850 -1.112352 -3.788196 C -6.040829 -1.103112 -3.001362 H -4.611577 -3.651628 -0.340591 C -6.387935 -2.581930 -0.995529 C -4.164776 -2.558834 -2.169719 H -4.477994 -3.384105 -2.831098 H -3.070078 -2.649036 -2.049364 H -6.395972 -1.901649 -3.674281 H -6.303011 -0.143727 -3.479557 H -6.746339 -3.401829 -1.640307 H -6.902853 -2.691448 -0.025648 93 L3_FM_TS right insertion Site 1 Ti -0.027973 1.454294 0.520136 O 0.938873 0.105485 -0.323236 N 0.572761 0.752426 2.443082 N 2.338078 2.228668 0.790192 O -1.548711 0.494622 0.810938 C 1.737911 1.380397 3.055593 C 2.862416 1.564596 2.035159 H 2.111793 0.776378 3.899757 H 1.437430 2.355801 3.473642 H 3.220687 0.565956 1.754512 C 4.015016 2.453358 2.576855 H 3.874309 2.651923 3.650624 H 4.985641 1.947987 2.477617 C 3.963934 3.757058 1.746389 H 4.803848 3.806666 1.037677 H 4.026863 4.661308 2.368359 C 2.617941 3.681684 1.007461 H 1.824254 4.116057 1.626815 H 2.606887 4.211335 0.045918 C -0.003732 -0.234263 3.053619 H 0.446791 -0.581048 3.996962 C -1.194915 -0.943420 2.654675 C -1.965645 -0.570826 1.517669 C -3.131909 -1.304312 1.165369 C -3.987998 -0.979814 -0.072396 C -3.463067 -2.376984 2.006252 H -4.349479 -2.964800 1.770295 C -2.732758 -2.765393 3.147462 C -3.184751 -3.938087 3.980382 C -1.596525 -2.033378 3.457098 H -0.992660 -2.298921 4.329198 C 3.122953 1.799604 -0.423559 H 4.129883 2.245514 -0.393839 H 2.612226 2.242853 -1.293234 C 3.268100 0.312397 -0.612321 C 2.104396 -0.484661 -0.560923 C 2.223404 -1.872122 -0.765876 C 3.459925 -2.460072 -1.030920 C 4.596618 -1.651724 -1.079243 C 4.510879 -0.274560 -0.867277 Br 0.631271 -2.989547 -0.687376 H 3.531780 -3.535806 -1.194128 Br 6.334898 -2.463644 -1.441588 H 5.411250 0.341885 -0.905843 C -0.636433 2.685999 -1.221903 C -0.659661 3.861962 -2.206115 H -1.522128 2.039383 -1.350765 H 0.251903 2.078360 -1.507516 H -1.460262 4.560919 -1.911825 C -1.011159 3.350169 -3.616178 H -1.051659 4.187194 -4.330960 H -0.256900 2.633854 -3.982508 H -1.989930 2.846612 -3.632955 C 0.658185 4.646887 -2.235899 H 0.593125 5.483106 -2.948377 H 0.916939 5.076092 -1.255225 H 1.496054 4.007005 -2.562196 C -1.132923 3.795202 0.653718 C -0.648413 3.184406 1.828221 H -0.536362 4.614219 0.245648 C -2.620876 3.893801 0.434581 H -2.970604 4.782033 0.989349 H -2.918044 4.031138 -0.612872 H -3.147253 3.022225 0.845184 H -1.378275 2.727972 2.504289 H 0.216751 3.625423 2.320049 H -2.523879 -4.101390 4.843526 H -4.207538 -3.785241 4.361759 H -3.198420 -4.866396 3.385932 C -5.201943 -1.938576 -0.214590 C -4.554325 0.466516 0.011113 C -3.140252 -1.116700 -1.372282 C -5.385998 0.808063 -1.240900 H -4.852303 -2.981838 -0.290217 H -5.840469 -1.875363 0.682783 C -3.981439 -0.768127 -2.615905 H -2.258437 -0.462036 -1.321002 H -2.758742 -2.148473 -1.449741 C -6.043946 -1.599721 -1.460040 H -5.175709 0.563729 0.918210 H -3.724799 1.178891 0.111205 H -5.755824 1.844011 -1.152033 H -3.345235 -0.861363 -3.512315 C -4.503324 0.676684 -2.497180 H -6.889528 -2.305207 -1.514301 C -6.576941 -0.160401 -1.348449 C -5.174063 -1.734842 -2.722299 H -5.770727 -1.509586 -3.622289 H -4.814102 -2.772282 -2.830154 H -7.193365 0.087049 -2.229035 H -7.229922 -0.060705 -0.464429 H -5.080336 0.948400 -3.397148 H -3.655320 1.383085 -2.442329 93 L3_FF_TS right insertion Site 2 Ti -0.071496 0.160042 -0.107911 O -1.864218 0.602708 -0.301720 N -0.232489 -0.263543 1.963653 N -1.108002 -2.017906 0.060451 O 1.770138 -0.064656 0.304907 C -1.466419 -0.943653 2.322399 C -1.513125 -2.250255 1.514609 H -2.327793 -0.307400 2.077647 H -1.510827 -1.170490 3.401435 H -2.551080 -2.618094 1.525074 C -0.587852 -3.362630 2.031894 H -1.062826 -3.933975 2.842757 H 0.349609 -2.937188 2.427420 C -0.297224 -4.189588 0.779245 H 0.586019 -4.837800 0.872865 H -1.156137 -4.833470 0.528699 C -0.106444 -3.094990 -0.270206 H -0.246218 -3.433721 -1.305866 H 0.907670 -2.676520 -0.189557 C 0.679078 -0.054742 2.866069 H 0.404037 -0.213015 3.921586 C 2.060736 0.264308 2.624762 C 2.615749 0.091838 1.319317 C 4.035650 0.053812 1.157627 C 4.715833 -0.376019 -0.156628 C 4.794499 0.369643 2.290157 H 5.879930 0.392193 2.197087 C 4.266044 0.648130 3.571931 C 5.185394 0.999919 4.713610 C 2.894603 0.544272 3.731624 H 2.441796 0.671294 4.719170 C -2.305606 -2.138772 -0.822273 H -2.704167 -3.166997 -0.763514 H -1.968746 -1.998015 -1.859763 C -3.426837 -1.167777 -0.525132 C -3.132635 0.198850 -0.308912 C -4.197406 1.095100 -0.095586 C -5.524108 0.667633 -0.103733 C -5.791330 -0.684607 -0.320686 C -4.756947 -1.599440 -0.525719 Br -3.803801 2.978703 0.221340 H -6.333583 1.379566 0.060568 Br -7.640920 -1.306373 -0.328419 H -4.987718 -2.653643 -0.693002 C 0.322743 2.248012 -0.577749 C 1.566333 3.133339 -0.572513 H -0.580096 2.772560 -0.914443 H 0.108451 1.978683 0.507923 H 2.456420 2.487386 -0.506514 C 1.695547 4.020672 -1.819431 H 2.582708 4.666515 -1.732365 H 1.808450 3.446316 -2.750796 H 0.818542 4.680049 -1.931179 C 1.551956 4.016875 0.694317 H 1.548974 3.411027 1.614422 H 2.445992 4.659469 0.720714 H 0.666869 4.673996 0.713979 C 0.458030 0.962756 -2.477242 C 0.317194 -0.411414 -2.213885 H 1.476425 1.353115 -2.521251 C -0.582673 1.692534 -3.283941 H -1.599851 1.388047 -2.999629 H -0.432591 1.423867 -4.344300 H -0.503870 2.783952 -3.209705 H 1.220326 -1.021543 -2.121159 H -0.566660 -0.907927 -2.620310 H 4.640658 1.072433 5.665780 H 5.982140 0.248198 4.834036 H 5.682116 1.968797 4.537595 C 6.263772 -0.405697 -0.031751 C 4.258640 -1.819848 -0.526892 C 4.369119 0.573607 -1.337627 C 6.927066 -0.880468 -1.339753 H 6.640944 0.599517 0.221207 H 6.562593 -1.079015 0.788918 C 4.914968 -2.289584 -1.840281 H 4.525770 -2.504781 0.296166 H 3.162536 -1.847888 -0.625421 C 5.025063 0.092590 -2.647911 H 3.278891 0.618534 -1.461656 H 4.712364 1.594420 -1.096475 H 8.020346 -0.882729 -1.197720 H 4.557123 -3.306817 -2.074125 C 6.445054 -2.302899 -1.675704 H 4.744930 0.783516 -3.461524 C 6.554810 0.077563 -2.485005 C 4.530616 -1.328455 -2.981594 H 4.974630 -1.670628 -3.931436 H 3.435814 -1.327719 -3.129775 H 6.926063 -2.659934 -2.601811 H 6.735967 -3.004790 -0.875419 H 7.036260 -0.244203 -3.423684 H 6.925664 1.094380 -2.269469 93 L3_FM_TS right insertion Site 2 Ti 0.017622 1.229662 -0.280399 O 1.167012 -0.116038 0.259376 N 0.021482 2.059264 1.801107 N 2.046292 2.435435 -0.094197 O -1.578976 0.559184 0.259509 C 1.153372 2.900764 2.168320 C 2.397843 2.506335 1.370861 H 1.377935 2.832934 3.246626 H 0.894516 3.956904 1.968704 H 2.725442 1.511407 1.697527 C 3.516854 3.563641 1.476064 H 3.468683 4.096345 2.437212 H 4.504019 3.082039 1.437024 C 3.298852 4.502013 0.261223 H 4.205562 4.569643 -0.356799 H 3.051658 5.529936 0.562123 C 2.122557 3.872875 -0.518144 H 1.181533 4.368104 -0.253017 H 2.225701 3.935319 -1.609623 C -0.874454 1.793447 2.695529 H -0.735085 2.202320 3.710755 C -2.067518 0.994919 2.530398 C -2.393735 0.348424 1.306183 C -3.533748 -0.496295 1.213931 C -3.872372 -1.317970 -0.044309 C -4.326551 -0.586382 2.367604 H -5.216384 -1.213496 2.335148 C -4.056658 0.068283 3.586074 C -4.984364 -0.096860 4.762994 C -2.908659 0.844474 3.653598 H -2.641015 1.349082 4.586163 C 3.088524 1.678701 -0.871025 H 4.027642 2.254398 -0.880184 H 2.737088 1.664101 -1.914364 C 3.408865 0.273480 -0.411328 C 2.398201 -0.579742 0.089970 C 2.741634 -1.899960 0.449414 C 4.042144 -2.376903 0.310657 C 5.024958 -1.516950 -0.184180 C 4.720253 -0.202315 -0.534455 Br 1.361475 -3.074703 1.158598 H 4.284588 -3.402484 0.590807 Br 6.855603 -2.165226 -0.375339 H 5.506562 0.454794 -0.912117 C -0.930049 3.054410 -1.297835 C -2.445523 3.299652 -1.430986 H -0.344688 3.810694 -1.831622 H -0.676599 3.206601 -0.221386 H -2.968583 2.341591 -1.272760 C -2.853304 3.845429 -2.807424 H -3.939336 4.022657 -2.840356 H -2.356754 4.808623 -3.015363 H -2.616908 3.159041 -3.634262 C -2.923798 4.259447 -0.325322 H -4.008638 4.434555 -0.401935 H -2.723893 3.852379 0.679010 H -2.423315 5.239591 -0.402936 C -0.458704 1.516692 -2.797322 C 0.174160 0.366139 -2.269170 H -1.538133 1.444623 -2.948213 C 0.265110 2.379949 -3.800229 H 0.272250 1.832711 -4.758819 H -0.217936 3.349243 -3.977466 H 1.315555 2.549983 -3.520418 H 1.215074 0.163286 -2.541526 H -0.430483 -0.533646 -2.108183 H -4.619660 0.445782 5.646744 H -5.993689 0.279821 4.528882 H -5.093358 -1.158298 5.039080 C -5.167453 -2.157445 0.137133 C -4.090795 -0.403679 -1.284477 C -2.716570 -2.318018 -0.349510 C -4.391842 -1.242231 -2.542896 H -5.060072 -2.834816 1.000546 H -6.021147 -1.491957 0.351023 C -3.024720 -3.143777 -1.613943 H -1.766756 -1.777771 -0.473963 H -2.582196 -2.988618 0.516034 C -5.478003 -2.993849 -1.119713 H -4.923363 0.292192 -1.082256 H -3.194497 0.207920 -1.456577 H -4.525106 -0.561350 -3.401173 H -2.178986 -3.825060 -1.806927 C -3.215502 -2.199640 -2.816750 H -6.401427 -3.568402 -0.938658 C -5.677377 -2.058760 -2.325185 C -4.311659 -3.959276 -1.397099 H -4.529921 -4.574477 -2.286213 H -4.182680 -4.656284 -0.551460 H -5.915480 -2.645199 -3.228437 H -6.532505 -1.383699 -2.148901 H -3.408760 -2.784975 -3.731394 H -2.290402 -1.625362 -3.002772 93 L3 FF_TS stereoerror(monomer misorientation/chain) Site 1 Ti -0.039553 0.063397 0.462649 O 1.776921 -0.328605 0.678324 N 0.032297 2.152016 0.915007 N 0.865096 1.179270 -1.415127 O -1.867744 0.461523 0.140277 C 1.309772 2.726918 0.524847 C 1.429591 2.536145 -1.004886 H 2.122339 2.203118 1.045694 H 1.376483 3.799320 0.777425 H 2.495525 2.560905 -1.273170 C 0.662357 3.583817 -1.834844 H 1.298536 4.447677 -2.076282 H -0.206251 3.962676 -1.270735 C 0.177231 2.809398 -3.061745 H -0.671123 3.286901 -3.573140 H 0.985580 2.693941 -3.802539 C -0.200540 1.466001 -2.440250 H -0.263620 0.633292 -3.154941 H -1.170759 1.540405 -1.932068 C -0.971243 2.923668 1.183173 H -0.770845 3.993326 1.360515 C -2.362121 2.538470 1.184772 C -2.795324 1.330763 0.550287 C -4.194697 1.109923 0.352270 C -4.751577 -0.126035 -0.378437 C -5.063035 2.078015 0.869913 H -6.135365 1.928078 0.750640 C -4.661817 3.256435 1.535613 C -5.691232 4.224415 2.061053 C -3.301599 3.481496 1.660102 H -2.936350 4.400247 2.127936 C 1.912473 0.305052 -2.032770 H 2.206895 0.713474 -3.014664 H 1.434994 -0.669811 -2.231907 C 3.150891 0.108621 -1.195858 C 3.004704 -0.218273 0.172590 C 4.170047 -0.392086 0.945147 C 5.441429 -0.292188 0.381203 C 5.557377 0.003904 -0.977106 C 4.424146 0.216214 -1.762856 Br 4.027039 -0.752591 2.855893 H 6.328038 -0.437710 0.999013 Br 7.329131 0.143044 -1.781583 H 4.531904 0.465120 -2.820475 C -0.538347 -2.075306 0.268220 C 0.160489 -3.434000 0.187470 H -1.624167 -2.172946 0.157059 H -0.198519 -1.492045 -0.650335 H 1.078859 -3.399100 0.795778 C -0.744484 -4.569947 0.688781 H -0.196208 -5.524284 0.712046 H -1.137839 -4.389265 1.700306 H -1.609581 -4.698691 0.017478 C 0.609005 -3.723701 -1.260076 H 1.344440 -2.983287 -1.613365 H 1.087252 -4.713666 -1.319505 H -0.246274 -3.725014 -1.955975 C -0.566164 -1.472440 2.432658 C -0.431413 -0.068046 2.591313 H -1.589984 -1.854881 2.395626 C 0.463614 -2.367068 3.066484 H 0.340724 -3.428073 2.829242 H 0.341163 -2.264719 4.158950 H 1.484468 -2.046621 2.822456 H -1.339942 0.524224 2.733037 H 0.461191 0.299998 3.107936 H -5.223794 5.129181 2.475311 H -6.389589 4.535786 1.267407 H -6.297064 3.764564 2.859546 C -6.296410 -0.074491 -0.540064 C -4.145620 -0.244425 -1.808279 C -4.427914 -1.418798 0.423773 C -6.828016 -1.324511 -1.269928 H -6.778845 -0.010456 0.449260 H -6.587652 0.829643 -1.101075 C -4.671357 -1.500762 -2.530153 H -4.406643 0.660377 -2.384445 H -3.049134 -0.284006 -1.747253 C -4.941176 -2.671063 -0.314294 H -3.343432 -1.485911 0.584116 H -4.893017 -1.349944 1.422217 H -7.923713 -1.239072 -1.357773 H -4.207395 -1.558443 -3.529643 C -6.200722 -1.414393 -2.671568 H -4.674005 -3.567440 0.271538 C -6.470817 -2.584636 -0.460873 C -4.298353 -2.753287 -1.713234 H -4.642268 -3.662892 -2.233660 H -3.200051 -2.836254 -1.627092 H -6.587449 -2.298017 -3.206598 H -6.477830 -0.531518 -3.272877 H -6.858213 -3.484995 -0.966693 H -6.947288 -2.548932 0.533878 93 L3 FF_TS stereoerror(chain misorientation) Site 1 Ti 0.046981 0.021301 0.463255 O 1.881112 -0.246342 0.736459 N 0.188193 2.151954 0.570028 N 0.915363 0.763974 -1.597666 O -1.789141 0.418933 0.138707 C 1.439332 2.640126 0.012460 C 1.478688 2.176558 -1.461250 H 2.283280 2.221786 0.575199 H 1.508613 3.740617 0.059896 H 2.528656 2.159746 -1.788022 C 0.657738 3.051866 -2.425633 H 1.260721 3.880011 -2.825516 H -0.208305 3.495033 -1.906242 C 0.169148 2.070243 -3.492118 H -0.698584 2.435868 -4.059980 H 0.968050 1.845512 -4.217662 C -0.166857 0.845506 -2.642491 H -0.216134 -0.098313 -3.203928 H -1.133585 0.985634 -2.141208 C -0.781449 2.977726 0.790202 H -0.554662 4.056718 0.794997 C -2.174029 2.632051 0.929885 C -2.673350 1.375205 0.455613 C -4.088715 1.214072 0.308947 C -4.744153 -0.022195 -0.333802 C -4.893555 2.263698 0.770437 H -5.974357 2.153010 0.699883 C -4.423103 3.477716 1.311957 C -5.390573 4.528014 1.793994 C -3.051938 3.658349 1.344655 H -2.627864 4.605650 1.689964 C 1.964358 -0.207155 -2.047900 H 2.236007 0.001203 -3.096964 H 1.499867 -1.208074 -2.036669 C 3.219231 -0.212430 -1.211780 C 3.097472 -0.234250 0.197291 C 4.276769 -0.221436 0.968636 C 5.538170 -0.235088 0.374812 C 5.629704 -0.241992 -1.017326 C 4.482152 -0.217728 -1.810789 Br 4.161462 -0.149503 2.914137 H 6.435771 -0.232782 0.993894 Br 7.387620 -0.262768 -1.863037 H 4.570570 -0.203359 -2.898950 C -0.204871 -2.157433 0.631767 C -1.198131 -3.316004 0.564019 H 0.821936 -2.514520 0.788120 H -0.239082 -1.687989 -0.407884 H -2.212563 -2.897691 0.491648 C -0.929984 -4.102645 -0.739345 H -1.657999 -4.921436 -0.847719 H -1.014429 -3.465116 -1.634248 H 0.078234 -4.549066 -0.732507 C -1.167585 -4.284182 1.754129 H -1.457318 -3.811267 2.702811 H -1.878263 -5.105426 1.574920 H -0.171263 -4.738244 1.883143 C -0.402812 -1.160121 2.696148 C -0.288961 0.241734 2.630040 H -1.416084 -1.570458 2.702401 C 0.672867 -1.960741 3.378998 H 0.657207 -3.028546 3.137360 H 0.503121 -1.870978 4.466666 H 1.668313 -1.551430 3.164406 H -1.200851 0.843000 2.678445 H 0.619465 0.706179 3.025562 H -4.874755 5.458354 2.071705 H -6.137463 4.770412 1.020961 H -5.946878 4.176751 2.679154 C -6.287814 0.122986 -0.452114 C -4.192715 -0.243765 -1.773497 C -4.474543 -1.294091 0.514758 C -6.924548 -1.119249 -1.103359 H -6.730914 0.265382 0.547371 H -6.539166 1.016346 -1.048282 C -4.830330 -1.486837 -2.424762 H -4.401123 0.653589 -2.381713 H -3.100243 -0.365419 -1.737383 C -5.092948 -2.541179 -0.150647 H -3.391125 -1.419182 0.643530 H -4.901927 -1.153917 1.522708 H -8.015047 -0.966382 -1.158282 H -4.407064 -1.617232 -3.435491 C -6.354715 -1.305208 -2.519811 H -4.861917 -3.427941 0.464775 C -6.618799 -2.362612 -0.248427 C -4.514021 -2.726651 -1.567408 H -4.942323 -3.630004 -2.033608 H -3.423773 -2.884476 -1.521642 H -6.814651 -2.182135 -3.005624 H -6.596889 -0.429922 -3.146811 H -7.081012 -3.257552 -0.697779 H -7.055096 -2.250479 0.758876 93 L3 FM_TS stereoerror(chain misorientation) Site 1 Ti 0.012493 1.490988 0.364704 O 1.024671 0.142539 -0.408760 N 0.620407 0.967501 2.330451 N 2.324533 2.369154 0.614211 O -1.483324 0.487656 0.698293 C 1.718368 1.716773 2.926734 C 2.862842 1.873185 1.926859 H 2.091528 1.217027 3.836869 H 1.341436 2.706428 3.235004 H 3.295685 0.878502 1.756248 C 3.934001 2.895303 2.392578 H 3.784914 3.152418 3.452477 H 4.944796 2.471613 2.314207 C 3.762469 4.128854 1.473057 H 4.612513 4.228570 0.782126 H 3.704281 5.072504 2.033887 C 2.453912 3.854623 0.711795 H 1.598804 4.242718 1.277185 H 2.418013 4.302358 -0.291340 C 0.113259 -0.033063 2.978100 H 0.580067 -0.304629 3.937778 C -1.033711 -0.827564 2.618300 C -1.860095 -0.529951 1.494704 C -3.044424 -1.284978 1.265915 C -4.039051 -0.989706 0.127624 C -3.289891 -2.338802 2.159573 H -4.178946 -2.947450 2.004700 C -2.478502 -2.678947 3.259012 C -2.840803 -3.841221 4.147993 C -1.357336 -1.896435 3.482443 H -0.705921 -2.100856 4.336470 C 3.192339 1.895039 -0.518178 H 4.190474 2.355540 -0.440405 H 2.745874 2.286589 -1.446527 C 3.363332 0.399162 -0.623342 C 2.215488 -0.422484 -0.587637 C 2.368598 -1.812981 -0.740258 C 3.625674 -2.385370 -0.932610 C 4.747101 -1.555476 -0.961064 C 4.625823 -0.173242 -0.804121 Br 0.792384 -2.954557 -0.695120 H 3.724658 -3.464338 -1.055471 Br 6.514535 -2.342355 -1.220466 H 5.515489 0.459190 -0.831080 C -0.257456 2.819349 -1.433691 C -1.199245 2.214262 -2.488762 H 0.011583 3.852563 -1.668747 H 0.720567 2.295934 -1.477597 H -1.791516 1.404426 -2.026140 C -2.181784 3.255844 -3.042719 H -2.831935 2.805552 -3.807482 H -2.839164 3.678113 -2.267433 H -1.638879 4.089269 -3.519687 C -0.385249 1.574504 -3.628163 H -1.053998 1.129768 -4.382171 H 0.240093 2.325373 -4.139771 H 0.272492 0.774074 -3.254372 C -1.327301 3.703011 0.271693 C -0.852028 3.222131 1.517160 H -2.264455 3.266335 -0.088242 C -1.134053 5.153933 -0.098393 H -0.113323 5.504278 0.114496 H -1.378194 5.373737 -1.145760 H -1.819236 5.744190 0.534435 H -1.535960 2.622070 2.123096 H -0.199757 3.884169 2.092610 H -2.142808 -3.940499 4.991627 H -3.856431 -3.727078 4.560395 H -2.826245 -4.789885 3.586369 C -5.241855 -1.974613 0.142510 C -4.620856 0.447822 0.274012 C -3.358365 -1.122580 -1.264843 C -5.617900 0.754381 -0.862175 H -4.879834 -3.010537 0.033646 H -5.767359 -1.913761 1.110128 C -4.357432 -0.800185 -2.395189 H -2.489265 -0.452526 -1.324847 H -2.970080 -2.148337 -1.383661 C -6.239909 -1.669062 -0.990068 H -5.122545 0.538229 1.252759 H -3.803221 1.185518 0.264346 H -5.998773 1.782071 -0.734029 H -3.835992 -0.883826 -3.363970 C -4.901464 0.631338 -2.220209 H -7.067603 -2.395285 -0.933468 C -6.788482 -0.242382 -0.813712 C -5.529496 -1.795359 -2.349636 H -6.237122 -1.591048 -3.170670 H -5.161893 -2.825691 -2.494183 H -7.518459 -0.011786 -1.607822 H -7.325631 -0.155654 0.146487 H -5.599781 0.872346 -3.039545 H -4.080388 1.363094 -2.281541 93 L3 FF_TS stereoerror(monomer misorientation/chain) Site 2 Ti -0.089266 0.194611 -0.070977 O -1.892774 0.628802 -0.160041 N -0.257060 -0.582564 1.907738 N -1.142528 -2.011973 -0.229652 O 1.750152 -0.088532 0.302276 C -1.502220 -1.289093 2.160017 C -1.550335 -2.461942 1.169415 H -2.354936 -0.615254 2.005368 H -1.555210 -1.670087 3.194290 H -2.589256 -2.824531 1.123409 C -0.626695 -3.640405 1.517055 H -1.111770 -4.336548 2.216779 H 0.301462 -3.283148 1.993419 C -0.306974 -4.257494 0.154330 H 0.586361 -4.898682 0.160519 H -1.150304 -4.869694 -0.205407 C -0.123898 -3.011298 -0.711957 H -0.251013 -3.188813 -1.788758 H 0.883134 -2.594402 -0.559851 C 0.662941 -0.574919 2.824103 H 0.382665 -0.911490 3.835454 C 2.056834 -0.278704 2.637312 C 2.605366 -0.191833 1.321354 C 4.023982 -0.248788 1.154381 C 4.704262 -0.375935 -0.219512 C 4.789840 -0.226722 2.326275 H 5.875277 -0.233655 2.233527 C 4.270156 -0.210657 3.639530 C 5.198119 -0.161758 4.826343 C 2.894097 -0.278882 3.775673 H 2.438708 -0.344286 4.767985 C -2.339213 -2.017933 -1.116578 H -2.745705 -3.043070 -1.179547 H -2.008335 -1.765058 -2.134663 C -3.454462 -1.081359 -0.700722 C -3.158994 0.232178 -0.264911 C -4.226766 1.092104 0.059489 C -5.554889 0.685415 -0.050737 C -5.822788 -0.613143 -0.485344 C -4.787296 -1.493476 -0.802285 Br -3.832575 2.897967 0.683135 H -6.364523 1.370433 0.202690 Br -7.674479 -1.208193 -0.642097 H -5.018840 -2.507045 -1.136490 C 0.215951 2.376710 -0.234556 C 1.385330 3.362945 -0.124547 H -0.742325 2.874636 -0.421991 H 0.081685 1.908413 0.792239 H 2.233633 2.985616 -0.717678 C 0.994486 4.756903 -0.643952 H 1.863417 5.433185 -0.641943 H 0.591663 4.735774 -1.668032 H 0.220814 5.205899 0.000628 C 1.884507 3.475409 1.330101 H 2.238312 2.509368 1.718590 H 2.722095 4.187526 1.391831 H 1.087491 3.844913 1.996743 C 0.163172 1.433222 -2.300061 C 0.136066 0.014823 -2.232528 H -0.812857 1.911495 -2.417665 C 1.302362 2.142310 -2.976051 H 1.307323 3.225545 -2.820435 H 1.163502 1.973017 -4.058711 H 2.280528 1.726398 -2.708744 H 1.058595 -0.524993 -2.474693 H -0.791154 -0.463649 -2.547917 H 5.751607 0.791620 4.856862 H 4.650488 -0.260505 5.774463 H 5.948790 -0.967290 4.781586 C 6.248785 -0.498385 -0.107950 C 4.193577 -1.657209 -0.945476 C 4.406168 0.858510 -1.112571 C 6.902398 -0.647906 -1.495341 H 6.663348 0.394420 0.389493 H 6.515182 -1.369033 0.514547 C 4.843385 -1.802546 -2.335281 H 4.424632 -2.540019 -0.324677 H 3.098648 -1.612446 -1.048358 C 5.048509 0.702325 -2.505442 H 3.319235 0.978490 -1.202264 H 4.791538 1.766776 -0.617935 H 7.993882 -0.727904 -1.362069 H 4.447989 -2.710731 -2.821405 C 6.370227 -1.917223 -2.183841 H 4.803309 1.588862 -3.115783 C 6.575713 0.585885 -2.355948 C 4.504602 -0.566920 -3.191232 H 4.942481 -0.670294 -4.198149 H 3.411517 -0.490135 -3.331417 H 6.844159 -2.042976 -3.171832 H 6.628640 -2.811067 -1.590579 H 7.051911 0.497183 -3.346801 H 6.983216 1.498025 -1.887284 93 L3 FF_TS stereoerror(chain misorientation) Site 2 Ti 0.001533 0.167764 -0.163834 O -1.813745 0.573071 -0.298488 N -0.197846 -0.190311 1.921321 N -0.965970 -2.047586 0.068803 O 1.837081 -0.049831 0.292722 C -1.391696 -0.928670 2.295185 C -1.346623 -2.260218 1.531707 H -2.289468 -0.356866 2.026790 H -1.429160 -1.122976 3.380797 H -2.355035 -2.702933 1.560932 C -0.342006 -3.286438 2.075264 H -0.764030 -3.852052 2.918775 H 0.573080 -2.785298 2.432197 C -0.023630 -4.145998 0.851489 H 0.901038 -4.732298 0.952833 H -0.843961 -4.853848 0.648583 C 0.076608 -3.090238 -0.249793 H -0.082265 -3.483700 -1.263203 H 1.070109 -2.619224 -0.226385 C 0.683264 0.103839 2.827690 H 0.394616 -0.013882 3.884782 C 2.056666 0.457788 2.594165 C 2.652300 0.199820 1.319971 C 4.078970 0.177750 1.216715 C 4.821012 -0.293635 -0.045017 C 4.793770 0.581127 2.350514 H 5.881258 0.610138 2.291075 C 4.220583 0.943675 3.589541 C 5.094281 1.388111 4.734489 C 2.845935 0.831506 3.705378 H 2.354188 1.020013 4.664049 C -2.169500 -2.238148 -0.786133 H -2.548622 -3.267609 -0.658941 H -1.857262 -2.167374 -1.837482 C -3.307490 -1.275686 -0.519701 C -3.064926 0.103962 -0.297655 C -4.176163 0.939912 -0.059067 C -5.483668 0.456484 -0.083421 C -5.695556 -0.898787 -0.329314 C -4.619289 -1.761544 -0.532418 Br -3.907415 2.826658 0.349282 H -6.321090 1.131321 0.095818 Br -7.515287 -1.598347 -0.365344 H -4.800819 -2.824468 -0.704721 C 0.491887 2.216793 -0.715237 C -0.383403 3.431908 -1.025933 H 1.567445 2.417385 -0.813306 H 0.332573 1.999343 0.390890 H -1.422668 3.082845 -1.132423 C -0.349971 4.381961 0.191228 H -0.998537 5.253739 0.011587 H -0.708094 3.885268 1.106611 H 0.670214 4.756969 0.378331 C 0.005078 4.210569 -2.290719 H -0.124813 3.632317 -3.216565 H -0.633306 5.102445 -2.383087 H 1.050331 4.560699 -2.247368 C 0.351870 0.913412 -2.624582 C 0.190807 -0.443215 -2.301004 H -0.566209 1.470229 -2.829615 C 1.590114 1.409081 -3.316875 H 1.854469 2.448287 -3.092631 H 1.378051 1.360037 -4.400157 H 2.453484 0.763553 -3.123766 H 1.047815 -1.116522 -2.413807 H -0.793893 -0.872781 -2.478210 H 4.515623 1.516746 5.660388 H 5.896824 0.659546 4.932867 H 5.582833 2.350800 4.508777 C 6.361754 -0.332622 0.148446 C 4.369071 -1.737650 -0.417263 C 4.534373 0.652298 -1.241009 C 7.074243 -0.825812 -1.126935 H 6.736812 0.673339 0.399981 H 6.620564 -0.995463 0.991313 C 5.076649 -2.226560 -1.695848 H 4.596600 -2.413877 0.424853 H 3.279005 -1.759179 -0.564350 C 5.231708 0.149212 -2.520951 H 3.450124 0.719454 -1.392469 H 4.887807 1.668202 -0.992838 H 8.160997 -0.832055 -0.941599 H 4.721333 -3.243427 -1.935199 C 6.598217 -2.248259 -1.469027 H 4.993167 0.833103 -3.353875 C 6.754323 0.123103 -2.296364 C 4.742915 -1.273520 -2.859436 H 5.220295 -1.625643 -3.789197 H 3.653999 -1.273365 -3.047167 H 7.114909 -2.617020 -2.371048 H 6.851301 -2.944142 -0.650842 H 7.269876 -0.213200 -3.211533 H 7.124496 1.139222 -2.077178 93 L3 FM_TS stereoerror(chain misorientation) Site 2 Ti -0.021066 1.280923 -0.282776 O 1.067112 -0.190082 -0.356316 N 0.341640 1.665215 1.818794 N 2.169178 2.309839 -0.190816 O -1.511871 0.405331 0.276427 C 1.420719 2.579085 2.157434 C 2.621663 2.330888 1.244108 H 1.730367 2.470546 3.211288 H 1.055998 3.614821 2.035904 H 3.032878 1.340517 1.484166 C 3.684481 3.448750 1.344440 H 3.617267 3.967594 2.312218 H 4.697050 3.024836 1.290515 C 3.404344 4.391146 0.146016 H 4.285629 4.472720 -0.506261 H 3.157519 5.413878 0.464648 C 2.209011 3.751034 -0.593631 H 1.267846 4.218013 -0.290137 H 2.277038 3.827487 -1.687561 C -0.298593 1.044729 2.760512 H 0.031127 1.214622 3.798490 C -1.429612 0.156029 2.628994 C -2.040952 -0.147524 1.377457 C -3.173976 -1.002036 1.313596 C -3.865513 -1.370124 -0.011279 C -3.631405 -1.514101 2.536459 H -4.496717 -2.175780 2.528894 C -3.052687 -1.241502 3.792440 C -3.626488 -1.853292 5.045334 C -1.950361 -0.400295 3.818925 H -1.468924 -0.158631 4.770520 C 3.165081 1.568993 -1.035925 H 4.136265 2.089124 -1.003161 H 2.816971 1.649305 -2.077044 C 3.391399 0.118024 -0.689348 C 2.287374 -0.716858 -0.411149 C 2.512359 -2.083750 -0.155014 C 3.797275 -2.622543 -0.183593 C 4.875372 -1.779560 -0.458111 C 4.682679 -0.418849 -0.702414 Br 1.001534 -3.238354 0.252995 H 3.952548 -3.683938 0.012197 Br 6.681029 -2.516217 -0.490780 H 5.540163 0.223867 -0.912393 C -1.378742 3.320908 -0.191577 C -1.165863 4.821651 0.079379 H -2.373346 3.144335 -0.615743 H -1.422467 2.827218 0.790738 H -0.215016 4.951139 0.629175 C -2.275491 5.311003 1.035407 H -2.116171 6.364236 1.318647 H -3.266187 5.239065 0.556783 H -2.309584 4.714650 1.961194 C -1.106339 5.739219 -1.150177 H -1.018776 6.791211 -0.837124 H -0.245159 5.529881 -1.803408 H -2.021357 5.660805 -1.759028 C -0.782385 2.694821 -2.416340 C -0.067620 1.484992 -2.454764 H -0.206793 3.619131 -2.463802 C -2.181004 2.777980 -2.955736 H -2.785132 1.900504 -2.684416 H -2.712416 3.690450 -2.660904 H -2.094470 2.787285 -4.057665 H 0.993868 1.509784 -2.712971 H -0.593673 0.575232 -2.774753 H -3.074676 -1.536420 5.941784 H -4.682683 -1.568240 5.180204 H -3.593586 -2.954285 5.000941 C -5.079447 -2.313707 0.208960 C -4.400882 -0.095752 -0.729569 C -2.873824 -2.110168 -0.958351 C -5.067587 -0.461865 -2.070841 H -4.750839 -3.240557 0.708618 H -5.817153 -1.831681 0.872656 C -3.553254 -2.463178 -2.295693 H -1.986769 -1.487649 -1.141260 H -2.516907 -3.028068 -0.461725 C -5.759188 -2.677514 -1.125020 H -5.127081 0.413286 -0.072551 H -3.576098 0.610722 -0.901180 H -5.418798 0.463963 -2.558462 H -2.818453 -2.969913 -2.943878 C -4.045724 -1.173262 -2.979809 H -6.611143 -3.344999 -0.914581 C -6.262531 -1.396835 -1.814474 C -4.749939 -3.395494 -2.038566 H -5.230057 -3.675492 -2.991294 H -4.407076 -4.332656 -1.567506 H -6.763139 -1.647340 -2.764854 H -7.012708 -0.891122 -1.182538 H -4.506538 -1.411058 -3.953396 H -3.190665 -0.506364 -3.191652 89 L4_FF_TS right insertion Site 1 Ti 1.267571 0.246041 0.447697 O 3.072609 -0.110096 0.614763 N 1.314729 2.377950 0.326255 N 2.060751 0.854470 -1.730470 O -0.577665 0.526039 0.104669 C 2.574974 2.825008 -0.249140 C 2.617001 2.248829 -1.677185 H 3.646866 2.264560 -2.061971 H 2.010785 2.889279 -2.334706 H 3.411751 2.444177 0.352220 H 2.648044 3.925856 -0.283925 C 0.919105 0.786486 -2.669396 H 1.232072 1.051291 -3.695693 H 0.509786 -0.233309 -2.685308 H 0.123023 1.468704 -2.348692 C 0.308243 3.188275 0.396257 H 0.498545 4.265985 0.257836 C -1.076838 2.809684 0.534123 C -1.505394 1.473193 0.248574 C -2.901888 1.206361 0.089382 C -3.447314 -0.166340 -0.350629 C -3.775517 2.269990 0.343084 H -4.846689 2.092035 0.255567 C -3.380907 3.579697 0.694597 C -4.416929 4.642484 0.959278 C -2.022298 3.838573 0.750134 H -1.662474 4.850605 0.957271 C 3.093702 -0.134082 -2.172662 H 3.334133 0.045286 -3.236415 H 2.614604 -1.128148 -2.126815 C 4.365653 -0.135264 -1.365491 C 4.288143 -0.158574 0.043198 C 5.453545 -0.215440 0.822245 C 6.700810 -0.251400 0.195788 C 6.792424 -0.226972 -1.199995 C 5.627706 -0.165835 -1.971115 H 5.364090 -0.231787 1.910383 H 7.608141 -0.297436 0.802773 H 7.768852 -0.253481 -1.687869 H 5.699712 -0.147234 -3.062444 C 0.844553 -1.848312 0.940010 C 1.819955 -2.995028 1.220040 H -0.205703 -2.144115 1.051929 H 0.947096 -1.581303 -0.163543 H 2.810485 -2.556393 1.431254 C 1.408008 -3.876723 2.408002 H 2.126114 -4.701811 2.531558 H 1.380225 -3.331566 3.362706 H 0.414416 -4.326988 2.244653 C 1.970797 -3.866311 -0.044445 H 2.358643 -3.285332 -0.896736 H 2.676211 -4.691741 0.139348 H 1.006891 -4.310539 -0.343885 C 0.887000 -0.588025 2.841891 C 1.141479 0.771263 2.588721 H 1.750689 -1.201759 3.106533 C -0.441881 -1.013016 3.407660 H -0.409509 -0.818130 4.494206 H -0.659670 -2.080028 3.276572 H -1.269291 -0.423166 2.990520 H 0.319065 1.482381 2.715477 H 2.148315 1.162531 2.755502 H -3.955478 5.625259 1.132271 H -5.116003 4.739869 0.112880 H -5.021438 4.394938 1.847818 C -4.987854 -0.149614 -0.550873 C -2.814853 -0.600903 -1.707073 C -3.140416 -1.253927 0.717370 C -5.515034 -1.527408 -0.996910 H -5.488232 0.133239 0.390098 H -5.261965 0.608573 -1.303775 C -3.335482 -1.984569 -2.143236 H -3.056509 0.153166 -2.476277 H -1.720458 -0.628964 -1.612678 C -3.657550 -2.635049 0.268520 H -2.058007 -1.296822 0.894041 H -3.612692 -0.966562 1.672791 H -6.608085 -1.459887 -1.124594 H -2.853149 -2.262426 -3.096032 C -4.860890 -1.927156 -2.331385 H -3.407502 -3.379649 1.043864 C -5.183206 -2.577566 0.078420 C -2.988535 -3.028277 -1.063576 H -3.329933 -4.028651 -1.378854 H -1.892809 -3.094219 -0.936874 H -5.243492 -2.906045 -2.666252 H -5.120117 -1.197853 -3.118003 H -5.570139 -3.566298 -0.220437 H -5.675551 -2.317780 1.031339 89 L4_FM_TS right insertion Site 1 Ti 1.182341 -0.026537 -0.741211 O -0.566233 0.456018 -0.611798 O 1.713200 0.077583 1.010240 C -1.375756 1.521166 -0.511117 C -2.734162 1.401492 -0.110044 C -3.476925 2.590405 -0.092559 C -2.968310 3.864439 -0.420047 C -0.818683 2.792520 -0.816477 C -1.628918 3.948385 -0.770279 C -3.360134 0.065066 0.325688 H -1.183827 4.917616 -1.011904 H -4.525193 2.541941 0.200334 C -3.863620 5.076852 -0.372295 C 0.571305 2.961278 -1.166062 N 1.488218 2.047911 -1.235620 C 2.832325 2.448065 -1.656038 C 3.882726 1.750887 -0.803311 N 3.747382 0.274692 -0.853495 H 4.894964 2.063018 -1.122217 H 3.758549 2.071236 0.239973 C 4.405530 -0.361455 0.332972 H 5.500521 -0.242259 0.237016 H 4.205190 -1.443343 0.259068 C 3.983962 0.153216 1.684272 C 3.151277 1.015007 4.229021 C 2.616769 0.327618 1.972881 C 4.921659 0.426427 2.688403 C 4.513885 0.848596 3.956849 C 2.199682 0.761071 3.240658 H 5.987187 0.301859 2.474665 H 5.258306 1.051056 4.729578 H 1.131830 0.886405 3.429652 H 2.827266 1.347595 5.218051 C 4.423300 -0.261697 -2.051283 H 4.120374 0.278534 -2.955132 H 5.520519 -0.164265 -1.960011 H 4.184947 -1.326833 -2.182423 H 2.960871 3.540599 -1.572765 H 2.958945 2.194899 -2.722357 H 0.864784 3.997694 -1.397274 C 0.952048 -1.516923 -2.863671 C 1.272920 -0.143332 -2.969301 H 0.480476 0.531610 -3.310813 H 2.272706 0.117231 -3.308926 H 1.787211 -2.213718 -2.972728 C -0.367759 -2.014516 -3.400450 H -0.578076 -3.060693 -3.140839 H -1.205654 -1.385450 -3.068228 H -0.319993 -1.947353 -4.501149 C 0.789512 -2.259013 -0.798355 H 0.459384 -1.805021 0.163982 H -0.109432 -2.773642 -1.148042 C 1.950425 -3.238562 -0.542912 C 2.013249 -3.625042 0.945848 C 1.855517 -4.496929 -1.418879 H 2.906469 -2.738662 -0.789968 H 2.709198 -5.166513 -1.231759 H 0.935406 -5.060208 -1.190430 H 1.848360 -4.270806 -2.496470 H 2.862424 -4.299622 1.140327 H 2.125213 -2.741771 1.593830 H 1.094328 -4.151610 1.251707 C -4.857784 0.216914 0.706958 C -3.279129 -0.995111 -0.810296 C -2.619364 -0.484618 1.582643 C -5.462512 -1.127006 1.157431 H -4.966967 0.950587 1.523076 H -5.428795 0.602888 -0.154494 C -3.874467 -2.341313 -0.352420 H -3.821817 -0.621269 -1.695914 H -2.231765 -1.136333 -1.108137 C -3.219186 -1.833670 2.026723 H -1.546701 -0.602819 1.368336 H -2.700629 0.252284 2.400042 H -4.313069 5.201685 0.626312 H -3.313545 5.997962 -0.612110 H -4.695426 4.984632 -1.089986 H -6.522481 -0.966130 1.414759 C -5.356451 -2.151836 0.014361 C -4.702313 -1.645659 2.391415 H -2.662149 -2.198049 2.906487 C -3.100386 -2.854389 0.878173 H -3.785923 -3.068835 -1.177516 H -5.136295 -2.600537 2.732806 H -4.801753 -0.933880 3.228822 H -3.499193 -3.832268 1.196672 H -2.038122 -3.014775 0.621615 H -5.801309 -3.113260 0.321734 H -5.925178 -1.804612 -0.865354 89 L4 FF_TS stereoerror(monomer misorientation/chain) Site 1 Ti 1.235242 0.248489 0.412529 O 3.038381 -0.114198 0.596610 N 1.314613 2.383606 0.368379 N 2.061820 0.931715 -1.732856 O -0.605786 0.567877 0.051350 C 2.587826 2.835968 -0.174030 C 2.639910 2.313018 -1.622420 H 3.675045 2.325459 -1.992922 H 2.053349 2.987229 -2.263935 H 3.411717 2.422082 0.422892 H 2.674438 3.936310 -0.166182 C 0.925309 0.915527 -2.680007 H 1.249486 1.206085 -3.695872 H 0.495584 -0.094924 -2.729605 H 0.140807 1.602650 -2.341900 C 0.318429 3.205210 0.447491 H 0.526066 4.283828 0.345565 C -1.073170 2.843518 0.558652 C -1.520133 1.519557 0.245448 C -2.923747 1.269665 0.123044 C -3.495040 -0.103835 -0.275357 C -3.780357 2.342553 0.393845 H -4.854863 2.176840 0.324936 C -3.364634 3.645597 0.744556 C -4.382882 4.722272 1.021529 C -2.002156 3.882546 0.796439 H -1.625736 4.885138 1.019305 C 3.081378 -0.057216 -2.200252 H 3.338188 0.157388 -3.253723 H 2.585405 -1.044063 -2.199144 C 4.344049 -0.108827 -1.379615 C 4.256188 -0.165101 0.027973 C 5.417645 -0.256960 0.810324 C 6.668008 -0.300326 0.190984 C 6.768691 -0.247456 -1.203213 C 5.609520 -0.147583 -1.978085 H 5.325303 -0.293237 1.897592 H 7.570410 -0.374081 0.802520 H 7.747238 -0.280066 -1.686420 H 5.687951 -0.103470 -3.068238 C 0.735864 -1.864804 0.769614 C 1.406581 -3.220343 0.985514 H -0.357362 -1.947954 0.764475 H 1.026002 -1.538358 -0.282601 H 2.406602 -3.055643 1.419325 C 0.587808 -4.128944 1.914499 H 1.122534 -5.072204 2.105032 H 0.376209 -3.667405 2.890606 H -0.380547 -4.383248 1.452695 C 1.629878 -3.922042 -0.370801 H 2.295433 -3.336544 -1.025425 H 2.100422 -4.905835 -0.218196 H 0.677804 -4.086303 -0.902037 C 0.923986 -0.759047 2.742673 C 0.938270 0.640463 2.537839 H -0.052001 -1.222141 2.912252 C 2.102894 -1.394037 3.429009 H 2.089521 -2.488416 3.424192 H 2.069265 -1.075382 4.485491 H 3.050028 -1.039175 3.001334 H -0.009950 1.184739 2.571241 H 1.817815 1.197007 2.877148 H -3.904866 5.693897 1.211661 H -5.075585 4.845439 0.173138 H -4.996401 4.471808 1.902945 C -5.039376 -0.076277 -0.443978 C -2.895918 -0.581355 -1.631557 C -3.183555 -1.160943 0.823111 C -5.588637 -1.461208 -0.839986 H -5.517135 0.236971 0.498968 H -5.321586 0.664212 -1.211442 C -3.438076 -1.971605 -2.017442 H -3.150124 0.153393 -2.415228 H -1.799949 -0.614901 -1.563568 C -3.715413 -2.550949 0.419717 H -2.099527 -1.200787 0.997963 H -3.645794 -0.840997 1.772727 H -6.683473 -1.386623 -0.946680 H -2.978207 -2.281943 -2.971282 C -4.966390 -1.904765 -2.175597 H -3.456621 -3.276549 1.210073 C -5.244328 -2.484770 0.257266 C -3.078061 -2.986547 -0.914959 H -3.434531 -3.992624 -1.193252 H -1.980519 -3.059395 -0.810911 H -5.365405 -2.888742 -2.474427 H -5.234899 -1.195208 -2.976963 H -5.644956 -3.477746 -0.007653 H -5.715874 -2.195656 1.212178 89 L4 FF_TS stereoerror(chain misorientation) Site 1 Ti 1.344034 0.123584 0.399821 O 3.160631 -0.168825 0.590781 N 1.526195 2.243833 0.214239 N 2.121429 0.593180 -1.816460 O -0.498497 0.509149 0.077229 C 2.762946 2.615585 -0.458227 C 2.680083 1.985829 -1.860659 H 3.669677 1.988786 -2.341534 H 2.012247 2.602899 -2.479227 H 3.625018 2.230846 0.100687 H 2.869397 3.710586 -0.547212 C 0.977072 0.460859 -2.744353 H 1.284070 0.655411 -3.788086 H 0.569591 -0.558811 -2.690375 H 0.181393 1.161045 -2.464005 C 0.577457 3.113658 0.331913 H 0.823332 4.176204 0.166713 C -0.817075 2.822557 0.549821 C -1.352470 1.522325 0.268084 C -2.774506 1.377328 0.170344 C -3.469010 0.076828 -0.274993 C -3.547080 2.500390 0.491840 H -4.631333 2.407246 0.455454 C -3.039726 3.767206 0.848213 C -3.974186 4.898995 1.190923 C -1.665096 3.917695 0.830543 H -1.214512 4.894275 1.029751 C 3.153420 -0.426517 -2.186561 H 3.384002 -0.331216 -3.263223 H 2.679249 -1.415356 -2.056545 C 4.432921 -0.358233 -1.394141 C 4.369609 -0.257768 0.012444 C 5.545477 -0.239184 0.778518 C 6.785748 -0.329202 0.143836 C 6.861865 -0.430836 -1.249273 C 5.688091 -0.439867 -2.008824 H 5.471328 -0.154698 1.864555 H 7.699798 -0.317956 0.742301 H 7.832676 -0.499495 -1.744171 H 5.747596 -0.517492 -3.098314 C 1.073116 -2.005823 0.905156 C 0.042616 -3.117371 1.085080 H 2.094180 -2.375794 1.064431 H 1.004533 -1.704722 -0.192538 H -0.963522 -2.676818 1.014737 C 0.197566 -4.112142 -0.087490 H -0.560763 -4.907245 -0.017751 H 0.074634 -3.622197 -1.066680 H 1.190261 -4.591621 -0.069468 C 0.137627 -3.884854 2.411490 H -0.056499 -3.255249 3.291325 H -0.610398 -4.692215 2.424060 H 1.126995 -4.355809 2.535701 C 1.056691 -0.698897 2.817848 C 1.123723 0.674393 2.531806 H 0.061850 -1.122665 2.972820 C 2.210337 -1.377830 3.505769 H 2.188722 -2.470846 3.431965 H 2.154104 -1.121142 4.578221 H 3.170867 -1.008768 3.120837 H 0.199274 1.258373 2.537729 H 2.039182 1.216323 2.787031 H -3.430863 5.843684 1.336499 H -4.722337 5.056098 0.397170 H -4.530623 4.686432 2.119116 C -5.005979 0.251787 -0.430289 C -2.919700 -0.389486 -1.655262 C -3.246027 -1.050399 0.769315 C -5.680711 -1.056913 -0.884950 H -5.450232 0.560743 0.530069 H -5.223231 1.050025 -1.160062 C -3.592977 -1.701569 -2.104943 H -3.100459 0.403934 -2.401354 H -1.831776 -0.533300 -1.592013 C -3.905853 -2.366054 0.307072 H -2.167653 -1.190032 0.926821 H -3.671263 -0.735423 1.737881 H -6.764944 -0.878808 -0.976344 H -3.167175 -2.007025 -3.076103 C -5.108791 -1.487681 -2.246519 H -3.709507 -3.149564 1.059396 C -5.423525 -2.155188 0.162929 C -3.325564 -2.796688 -1.055112 H -3.783122 -3.748293 -1.374421 H -2.242432 -2.981582 -0.970904 H -5.596277 -2.415723 -2.589673 H -5.316949 -0.717680 -3.009142 H -5.912333 -3.095779 -0.142055 H -5.863505 -1.867713 1.133269 89 L4 FM_TS stereoerror(chain misorientation) Site 1 Ti 1.266514 -0.413825 -0.636565 O 1.846948 0.226324 0.983609 N 1.775284 1.372493 -1.674953 N 3.775861 -0.466527 -0.894953 O -0.443513 0.256958 -0.592393 C 3.079252 1.437500 -2.327284 C 4.136846 0.888111 -1.382494 H 5.126830 0.875971 -1.874200 H 4.211045 1.555778 -0.513329 H 3.332275 2.474012 -2.607816 H 3.036964 0.851838 -3.259820 C 4.234275 -1.493070 -1.850458 H 3.844564 -1.291842 -2.854394 H 5.338127 -1.512885 -1.906902 H 3.890255 -2.486552 -1.533771 C 1.033751 2.433197 -1.646592 H 1.443627 3.351074 -2.096593 C -0.302488 2.563822 -1.121372 C -1.057042 1.453385 -0.639598 C -2.415404 1.636693 -0.252807 C -3.342601 0.486155 0.179871 C -2.905212 2.950412 -0.310429 H -3.934287 3.130238 -0.004206 C -2.174799 4.073253 -0.744973 C -2.807805 5.441469 -0.755502 C -0.874044 3.854530 -1.167674 H -0.271148 4.685863 -1.543220 C 4.446545 -0.738416 0.416670 H 5.538937 -0.783138 0.252226 H 4.145441 -1.753637 0.725176 C 4.161008 0.253179 1.518288 C 2.839748 0.678196 1.770005 C 2.560815 1.565543 2.820532 C 3.599119 2.025100 3.631706 C 4.915128 1.615004 3.392913 C 5.187766 0.740279 2.337207 H 1.527016 1.874853 2.985832 H 3.379515 2.710650 4.453643 H 5.728627 1.977653 4.024510 H 6.217811 0.424258 2.148378 C 1.310788 -2.621683 -0.139677 C 0.202153 -3.005928 0.855407 H 1.809266 -3.503967 -0.548884 H 2.129298 -2.103039 0.399556 H -0.563899 -2.209987 0.875087 C 0.772533 -3.111321 2.281394 H -0.020670 -3.371807 3.000301 H 1.546438 -3.894817 2.341703 H 1.220694 -2.159765 2.608012 C -0.493744 -4.312866 0.449989 H -1.277343 -4.577091 1.175676 H -0.974172 -4.250525 -0.538454 H 0.228021 -5.146645 0.424786 C 0.605454 -2.361101 -2.212755 C 1.006745 -1.117974 -2.762088 H -0.434252 -2.426949 -1.875792 C 1.156256 -3.647808 -2.778121 H 2.243145 -3.599113 -2.939175 H 0.921288 -4.529862 -2.168135 H 0.688503 -3.792963 -3.767475 H 0.221446 -0.400751 -3.015824 H 1.855496 -1.127925 -3.450242 H -2.131497 6.198567 -1.177471 H -3.735982 5.447754 -1.349696 H -3.076940 5.762282 0.264478 C -4.777662 0.990698 0.500760 C -3.470793 -0.561338 -0.966385 C -2.812778 -0.225151 1.458447 C -5.707528 -0.165066 0.912051 H -4.742719 1.731430 1.316974 H -5.204786 1.498168 -0.380189 C -4.399438 -1.720185 -0.551681 H -3.865692 -0.064250 -1.869003 H -2.475638 -0.953713 -1.226647 C -3.739672 -1.391627 1.859053 H -1.791899 -0.594660 1.286110 H -2.749236 0.506985 2.281500 H -6.706267 0.248713 1.128951 C -5.805080 -1.177310 -0.242761 C -5.146591 -0.852426 2.169694 H -4.454586 -2.446186 -1.380790 C -3.831255 -2.408150 0.703894 H -3.323699 -1.883643 2.754844 H -5.810597 -1.674702 2.485393 H -5.104711 -0.136769 3.008792 H -6.483173 -2.003985 0.028121 H -6.233312 -0.694297 -1.137862 H -4.474930 -3.254960 0.996698 H -2.837484 -2.830170 0.485809 89 L4 FF_TS right insertion Site 2 Ti 1.341648 -0.064669 0.220766 O 3.121503 -0.229472 0.658251 N 1.547743 1.941251 -0.442310 N 2.360328 -0.157811 -2.023232 O -0.492152 0.351206 -0.078117 C 2.781448 2.180889 -1.177975 C 2.721820 1.249767 -2.393032 H 3.676342 1.269507 -2.944530 H 1.943872 1.630386 -3.070742 H 3.652261 1.963057 -0.546418 H 2.859176 3.228042 -1.517653 C 1.402191 -0.695999 -3.013298 H 1.191401 -1.751038 -2.797793 H 0.459772 -0.133936 -2.965990 H 1.806919 -0.631328 -4.040101 C 0.648621 2.876625 -0.370404 H 0.943469 3.897266 -0.665356 C -0.742567 2.699983 -0.049966 C -1.318512 1.391916 -0.070143 C -2.740262 1.250092 -0.121885 C -3.434191 -0.097612 -0.398392 C -3.484642 2.425292 0.026994 H -4.571864 2.352761 0.032397 C -2.938279 3.723712 0.153012 C -3.844544 4.915552 0.329298 C -1.562004 3.846655 0.065705 H -1.093327 4.834973 0.076374 C 3.578068 -1.023403 -2.022600 H 3.246180 -2.043719 -1.775915 H 3.978234 -1.071861 -3.052236 C 4.688517 -0.611191 -1.085105 C 4.405533 -0.270786 0.256162 C 5.443000 0.039171 1.148259 C 6.768272 0.007216 0.710025 C 7.063902 -0.325036 -0.615655 C 6.025530 -0.627339 -1.501883 H 5.191925 0.302641 2.177712 H 7.573956 0.246265 1.408214 H 8.099541 -0.347078 -0.960843 H 6.258192 -0.888794 -2.538301 C 0.919109 -0.282611 2.349123 C -0.334284 -0.168486 3.215408 H 1.814322 -0.552825 2.923056 H 1.135940 0.762405 1.953898 H -1.216919 -0.215026 2.557738 C -0.451395 -1.276375 4.272373 H -1.352836 -1.120269 4.884420 H -0.529833 -2.283710 3.837486 H 0.415178 -1.268125 4.954792 C -0.353195 1.213367 3.903289 H -0.369203 2.033800 3.168266 H -1.249939 1.314200 4.534629 H 0.528261 1.350289 4.551653 C 0.788894 -2.304361 1.312998 C 0.929956 -2.214930 -0.085170 H -0.230965 -2.307928 1.702661 C 1.830126 -3.021041 2.132401 H 1.682112 -4.105442 1.987873 H 1.750243 -2.821438 3.208089 H 2.846487 -2.772066 1.795260 H 1.813518 -2.681816 -0.527456 H 0.024224 -2.198496 -0.698231 H -3.283028 5.860310 0.301306 H -4.614233 4.954295 -0.458417 H -4.375570 4.870134 1.294876 C -4.977721 0.049243 -0.495759 C -2.940877 -0.664522 -1.764514 C -3.144260 -1.148237 0.710677 C -5.654438 -1.297970 -0.817291 H -5.380002 0.437932 0.455124 H -5.237761 0.780496 -1.279234 C -3.610730 -2.016975 -2.077615 H -3.169789 0.064649 -2.560785 H -1.847106 -0.784682 -1.743605 C -3.814759 -2.499062 0.385246 H -2.059033 -1.285874 0.808737 H -3.513646 -0.765839 1.677963 H -6.743710 -1.137917 -0.876062 C -5.339072 -2.312432 0.296034 H -3.226208 -2.391077 -3.041892 C -5.135207 -1.828765 -2.165311 H -3.574609 -3.218448 1.186942 C -3.282667 -3.026920 -0.961249 H -5.830484 -3.276889 0.084134 H -5.737589 -1.957679 1.262049 H -3.736552 -4.005793 -1.189859 H -2.191984 -3.192993 -0.902874 H -5.625327 -2.785396 -2.412622 H -5.385836 -1.123711 -2.976395 89 L4 FF_TS stereoerror(chain misorientation) Site 2 Ti 1.220324 -0.142255 0.050456 O 3.013418 -0.310688 0.428163 N 1.465347 1.932931 -0.361842 N 2.205880 0.037361 -2.228909 O -0.609210 0.358216 -0.105174 C 2.652525 2.261503 -1.138304 C 2.513379 1.485705 -2.449401 H 3.419964 1.597400 -3.068104 H 1.676941 1.924407 -3.012590 H 3.561013 1.975776 -0.593645 H 2.711854 3.342140 -1.353765 C 1.246900 -0.421519 -3.257481 H 1.069872 -1.499592 -3.154339 H 0.289623 0.104055 -3.137650 H 1.631494 -0.235187 -4.277268 C 0.610931 2.868729 -0.081742 H 0.921466 3.914252 -0.242104 C -0.758909 2.682988 0.312288 C -1.390974 1.413683 0.130215 C -2.818807 1.339918 0.167653 C -3.600698 0.071297 -0.211747 C -3.495381 2.506745 0.540949 H -4.582059 2.472763 0.611276 C -2.883770 3.748434 0.822954 C -3.718008 4.932967 1.238917 C -1.511532 3.827515 0.660983 H -0.993262 4.782181 0.789632 C 3.453387 -0.774875 -2.346604 H 3.165133 -1.832314 -2.241610 H 3.843859 -0.673202 -3.376122 C 4.562337 -0.452454 -1.371000 C 4.291156 -0.277039 0.004862 C 5.335980 -0.048364 0.912962 C 6.655522 -0.001184 0.459476 C 6.939042 -0.170789 -0.898924 C 5.893788 -0.389829 -1.801278 H 5.095790 0.092218 1.968632 H 7.465609 0.173147 1.171574 H 7.969651 -0.129858 -1.257101 H 6.116920 -0.521591 -2.864057 C 0.833811 -0.658492 2.135758 C 1.833242 -0.934895 3.264058 H -0.215635 -0.772006 2.439614 H 0.937610 0.445594 1.887284 H 2.821594 -1.097480 2.802805 C 1.948041 0.322659 4.152076 H 2.678683 0.157753 4.959663 H 2.280738 1.200258 3.574485 H 0.982065 0.570651 4.622951 C 1.496020 -2.153429 4.134432 H 1.532965 -3.103098 3.581915 H 2.222508 -2.236065 4.957404 H 0.495721 -2.059994 4.589872 C 0.876667 -2.565983 0.864672 C 0.942337 -2.268244 -0.509590 H 1.830893 -2.782683 1.352502 C -0.329716 -3.243343 1.454107 H -0.160846 -4.329361 1.341564 H -1.246564 -2.998059 0.907095 H -0.481763 -3.052747 2.522416 H 1.884027 -2.477977 -1.017767 H 0.029463 -2.372486 -1.106556 H -3.112732 5.847125 1.320525 H -4.528811 5.125138 0.517731 H -4.194041 4.757784 2.218197 C -5.138055 0.293561 -0.195614 C -3.216557 -0.379592 -1.653088 C -3.296257 -1.083291 0.780297 C -5.893853 -0.989255 -0.595015 H -5.464832 0.602499 0.811362 H -5.409717 1.108022 -0.888195 C -3.968052 -1.665544 -2.048062 H -3.458206 0.432716 -2.360193 H -2.131079 -0.547902 -1.713398 C -4.037493 -2.371863 0.369857 H -2.212825 -1.253724 0.810596 H -3.602763 -0.779015 1.796217 H -6.976465 -0.782772 -0.565253 C -5.555401 -2.117600 0.396340 H -3.660940 -1.961625 -3.065650 C -5.484737 -1.408956 -2.017537 H -3.785240 -3.175397 1.083494 C -3.616022 -2.788430 -1.053419 H -6.101973 -3.037223 0.128047 H -5.877131 -1.841330 1.415109 H -4.125625 -3.723966 -1.339085 H -2.532075 -2.999521 -1.089501 H -6.033299 -2.316876 -2.319856 H -5.752010 -0.619886 -2.741140 89 L4 FM_TS right insertion Site 2 Ti 1.310243 -0.302763 0.326424 O 1.884865 0.873284 -0.955147 N 1.549283 -2.040282 -1.074800 N 3.663809 -0.767454 0.311254 O -0.435781 -0.490558 -0.139048 C 2.902880 -2.564765 -1.232082 C 3.903010 -1.440909 -0.997131 H 4.936592 -1.829547 -1.038010 H 3.798522 -0.690845 -1.791041 H 3.060790 -2.995371 -2.235869 H 3.059203 -3.386066 -0.509925 C 4.177507 -1.618314 1.408519 H 3.681452 -2.595165 1.417347 H 5.264241 -1.778920 1.294810 H 3.999520 -1.132306 2.374911 C 0.594149 -2.538875 -1.790099 H 0.840793 -3.348139 -2.498354 C -0.796598 -2.143337 -1.791911 C -1.293012 -1.081724 -0.985296 C -2.647688 -0.663212 -1.092890 C -3.210988 0.552569 -0.332998 C -3.451870 -1.399837 -1.974770 H -4.499833 -1.120238 -2.076363 C -3.006072 -2.482547 -2.759334 C -3.962447 -3.208488 -3.671369 C -1.666167 -2.830332 -2.666191 H -1.266446 -3.644393 -3.277306 C 4.416427 0.528767 0.381583 H 5.497484 0.298175 0.383936 H 4.197434 0.957070 1.373319 C 4.151309 1.552816 -0.699232 C 2.876332 1.714921 -1.283975 C 2.652810 2.715587 -2.245139 C 3.691412 3.566765 -2.616487 C 4.961945 3.416155 -2.047947 C 5.184345 2.409983 -1.106012 H 1.656886 2.802893 -2.683486 H 3.511922 4.347754 -3.359102 H 5.779970 4.076093 -2.343740 H 6.181119 2.289262 -0.671705 C 1.086381 -1.631123 2.211582 C -0.265977 -2.190682 2.697085 H 1.885853 -1.818401 2.935218 H 1.378460 -2.214558 1.310134 C -0.447096 -3.642102 2.214948 C -0.429771 -2.124694 4.222982 H -1.077155 -1.598454 2.240920 H -1.399590 -2.550859 4.523103 H 0.357265 -2.708381 4.730291 H -0.394924 -1.098404 4.618363 H -1.418617 -4.045829 2.542028 H -0.412576 -3.711488 1.115810 H 0.339589 -4.299236 2.622994 C 1.036970 0.529043 2.762679 C 1.233660 1.404854 1.672084 H 0.358019 1.899694 1.235946 H 2.155907 1.993221 1.620494 H 0.000132 0.337898 3.047877 C 2.021974 0.506510 3.902876 H 3.063393 0.585170 3.556456 H 1.823790 1.400603 4.519664 H 1.924424 -0.370536 4.555104 H -4.777919 -3.679580 -3.098167 H -4.432179 -2.516343 -4.389047 H -3.456346 -3.997444 -4.245842 C -4.708846 0.801815 -0.661125 C -3.105365 0.361770 1.207920 C -2.433289 1.841915 -0.737283 C -5.253785 2.034237 0.086908 H -4.836319 0.954266 -1.745826 H -5.307736 -0.082856 -0.386035 C -3.643507 1.598499 1.955469 H -3.672075 -0.538098 1.503273 H -2.057340 0.188122 1.489354 C -2.971457 3.069678 0.024157 H -1.359190 1.715689 -0.536650 H -2.535337 1.997615 -1.824874 H -6.314970 2.166216 -0.181598 C -5.125998 1.813173 1.604092 C -4.454761 3.283633 -0.325248 H -2.387021 3.956849 -0.273293 C -2.832266 2.841762 1.541953 H -3.539643 1.431065 3.041260 H -4.846138 4.174479 0.194165 H -4.567892 3.470278 -1.406943 H -3.189899 3.728146 2.092452 H -1.769408 2.712527 1.813626 H -5.526835 2.682410 2.152080 H -5.721937 0.938006 1.915395 Completed