Structure 1 TS, S=2: O -0.221195 -2.113463 -0.271576 Fe 0.256703 -0.050659 -0.329181 O 0.672261 -0.228884 -2.104319 O 0.506948 2.050460 -0.155944 N 2.244609 -0.409310 0.215139 O -1.802249 0.314689 -0.479450 O -0.246383 -0.020903 1.772123 H -0.573548 -2.681873 0.423962 H -0.116145 -2.648942 -1.068447 H 0.346225 2.668268 0.567618 H 0.788810 2.561492 -0.925491 H 2.778697 -0.479041 -0.650527 H 2.381826 -1.283185 0.722047 H -2.017366 1.140445 -0.935790 H -2.281728 -0.372363 -0.963693 H 0.277560 -0.126086 2.574061 H -1.160425 0.133049 2.041045 H 2.663821 0.339911 0.765051 N 0.396381 0.407646 -3.460127 N 0.575858 0.284193 -4.552850 Structure 2 TS, S=2: O -0.218554 -2.188196 -0.096904 Fe 0.112299 -0.027250 -0.257058 O 0.381868 -0.243062 -2.065751 O 0.403491 2.134629 -0.073688 N 2.129891 -0.365521 0.045403 N -1.929151 0.308118 -0.366773 O -0.106677 -0.008444 1.919380 H -0.685202 -2.738006 0.543981 H -0.242324 -2.666162 -0.935959 H 0.732107 2.697409 0.637788 H 0.594874 2.597536 -0.899561 H 2.616111 -0.026463 -0.783596 H 2.325105 -1.364356 0.108783 H -2.132721 1.307323 -0.366867 H -2.241770 -0.051949 -1.267215 H 0.341090 -0.584184 2.549658 H -0.670081 0.577267 2.438361 H 2.555378 0.083940 0.854531 H -2.506506 -0.123907 0.352420 N 0.105172 0.358848 -3.442594 N 0.215748 0.181443 -4.536403 Structure 3 TS, S=2: N 1.686896 -1.348940 -0.240883 Fe 0.044338 0.012761 -0.226718 O -1.217504 -1.686885 0.021768 N 1.289009 1.748313 -0.221896 O -0.161106 -0.209711 -2.041989 O 0.127071 0.011043 1.945111 O -1.605429 1.337391 0.041359 H 1.344781 -2.303651 -0.135958 H 2.124153 -1.302995 -1.160263 H 2.422599 -1.217811 0.451519 H 2.035699 1.798588 0.469329 H 1.721321 1.826266 -1.141450 H 0.716970 2.584116 -0.104724 H 0.329686 -0.745248 2.507967 H 0.130524 0.787206 2.517299 H -2.287789 1.306853 0.723229 H -2.058176 1.550862 -0.785495 H -1.602899 -1.998269 -0.808109 H -1.882453 -1.841740 0.703907 N -0.553384 0.529943 -3.312179 N -0.608895 0.421944 -4.420293 Structure 4 TS, S=2: N -0.216069 -2.020533 -0.123689 Fe 0.130870 -0.031321 -0.343766 O 0.427231 -0.103258 -2.177668 O 0.318789 1.971765 -0.102218 N 2.082515 -0.347950 0.051022 N -1.862571 0.261751 -0.325160 O -0.088747 0.068781 1.972932 H 0.466965 -2.552861 0.414392 H -0.168244 -2.363717 -1.083723 H 1.012364 2.392125 0.422645 H 0.403706 2.338825 -0.994009 H 2.574325 0.369189 -0.480861 H 2.422125 -1.230606 -0.328719 H -2.040747 1.265822 -0.310752 H -2.216881 -0.079314 -1.217957 H 0.032247 -0.598548 2.657550 H -0.496525 0.823627 2.412644 H 2.408367 -0.285025 1.014799 H -2.436372 -0.143201 0.412719 H -1.133191 -2.280673 0.236848 N 0.094695 0.510878 -3.488858 N 0.242880 0.363030 -4.587901 Structure 5 TS, S=2: N -1.556390 1.261658 -0.103420 Fe 0.022267 0.015145 -0.398013 O 0.053159 0.027871 2.037957 N 1.607067 -1.227645 -0.131431 N -1.222256 -1.559463 -0.133411 N 1.270351 1.591752 -0.180419 O 0.001209 0.179326 -2.250633 H -2.388368 0.878749 0.343356 H -1.816004 1.471346 -1.067382 H 1.444213 -2.120712 0.331571 H 1.845371 -1.442681 -1.099711 H -2.072974 -1.371377 -0.661598 H -0.819424 -2.380282 -0.582758 H -1.500514 -1.835470 0.807286 H 2.448093 -0.840924 0.294631 H 2.109451 1.398362 -0.725007 H 0.857002 2.407256 -0.629881 H -1.381932 2.157054 0.350757 H 1.568957 1.878129 0.750899 H 0.638257 -0.471206 2.618317 H -0.520505 0.527978 2.628752 N -0.063734 -0.557053 -3.528123 N -0.093999 -0.385267 -4.634287 Structure 6 TS, S=2: O -0.067624 -2.102318 -0.040202 Fe 0.006284 -0.009335 -0.147968 N 0.010694 -0.059127 2.007982 O 0.148857 2.081841 -0.027616 O 2.103455 -0.096517 -0.041147 O -2.079556 0.118813 -0.017580 O -0.173679 -0.159377 -1.974218 H 0.604419 -2.625949 0.417154 H -0.183156 -2.517386 -0.907058 H -0.489647 2.627447 0.451359 H 0.231610 2.485888 -0.903500 H 2.503734 -0.256786 -0.908048 H 2.607594 0.633488 0.344486 H -2.635391 -0.462707 0.518170 H -2.506135 0.173835 -0.884673 H -0.517123 -0.847747 2.382420 H 0.949215 -0.154366 2.396125 H -0.385743 0.769075 2.451424 N 0.310991 0.440986 -3.294284 N 0.215523 0.350016 -4.400563 Structure 7 TS, S=2: O -0.098927 -2.167188 -0.257628 Fe 0.339693 -0.064714 -0.272724 N -0.003875 -0.057180 1.862747 O 0.595822 2.059204 -0.172794 N 2.359310 -0.410797 0.137448 O -1.729588 0.274611 -0.397427 O 0.648266 -0.281056 -2.076722 H -0.591761 -2.761236 0.321769 H -0.008663 -2.614722 -1.108991 H 0.349034 2.759746 0.442986 H 0.833955 2.486271 -1.005882 H 2.844085 -0.438527 -0.758902 H 2.534961 -1.301594 0.600463 H -1.945099 1.112160 -0.830763 H -2.185038 -0.395973 -0.926060 H 2.800192 0.319205 0.695254 H -0.998259 0.090563 2.036998 H 0.239051 -0.923650 2.341157 H 0.482845 0.677087 2.375469 N 0.506803 0.414573 -3.430940 N 0.623850 0.251011 -4.527006 Structure 8 TS, S=2: O -0.303047 -2.207507 -0.088086 Fe 0.112570 -0.040657 -0.252684 N -0.080617 0.017716 1.918760 O 0.536462 2.115289 -0.264836 N 2.130868 -0.390340 0.023574 N -1.914719 0.366488 -0.395147 O 0.313009 -0.389833 -2.060453 H -0.559795 -2.859398 0.574601 H -0.300292 -2.665923 -0.937779 H 0.474755 2.878293 0.321769 H 0.694739 2.467032 -1.149659 H 2.573119 -0.193926 -0.873364 H 2.323396 -1.369293 0.231546 H -2.312417 1.047679 0.248670 H -2.057986 0.726693 -1.337724 H 2.608796 0.175491 0.722270 H -2.471689 -0.484346 -0.326358 H -1.021679 -0.175248 2.259187 H 0.517191 -0.663174 2.385819 H 0.173611 0.918651 2.322493 N 0.207379 0.153357 -3.478235 N 0.262966 -0.147595 -4.550336 Structure 9 TS, S=2: N 1.713669 -1.378202 -0.273553 Fe 0.085437 -0.001664 -0.180830 N 0.269995 -0.029277 1.982925 N 1.262841 1.778285 -0.197673 O -0.392670 -0.030548 -1.973920 O -1.615434 1.295573 0.056572 O -1.190042 -1.725489 -0.010513 H 1.363282 -2.323753 -0.124453 H 2.071247 -1.352454 -1.227478 H 2.511111 -1.258852 0.348368 H 2.112256 1.819700 0.362569 H 1.537304 1.938751 -1.165881 H 0.689929 2.575821 0.075408 H -2.351505 1.276301 0.680090 H -2.007002 1.486364 -0.806137 H -1.532114 -1.973191 -0.879767 H -1.886496 -1.946997 0.619415 H -0.008604 -0.920727 2.392044 H -0.305132 0.678315 2.439155 H 1.214266 0.136546 2.328261 N 0.182605 0.072010 -3.377376 N -0.111429 0.050576 -4.453195 Structure 10 TS, S=2: N -2.031237 0.236168 -0.056729 Fe -0.004952 0.004512 -0.236669 O -0.199293 -0.097090 -2.109687 N 2.011805 -0.229558 -0.177550 N -0.275205 -2.017073 -0.161279 N 0.193327 2.030154 -0.155631 N 0.100997 -0.013106 2.121671 H -2.536719 -0.525383 0.392612 H -2.364456 0.276665 -1.019789 H 2.356175 -1.095558 0.233135 H 2.292717 -0.238492 -1.158099 H -0.877286 -2.239093 -0.953416 H 0.580932 -2.542745 -0.329101 H 0.530646 -0.856722 2.497098 H 0.654007 0.751922 2.503921 H -0.704382 -2.423442 0.668157 H 2.541595 0.514182 0.273413 H -0.801538 0.054385 2.588694 H 1.153174 2.352406 -0.266315 H -0.297631 2.376463 -0.979332 H -2.350703 1.090757 0.395967 H -0.183416 2.524974 0.650904 N 0.345139 0.335038 -3.427343 N 0.169351 0.194627 -4.524315 Structure 11 TS, S=2: O -0.496724 -2.106515 -0.360139 Fe -0.024928 -0.024164 -0.327676 O 0.616624 -0.022883 -2.068361 O 0.171554 2.089976 -0.106205 P 2.308613 -0.422808 0.114860 O -2.065366 0.320168 -0.633596 O -0.621843 -0.049197 1.705026 H -0.841986 -2.695657 0.321615 H -0.311304 -2.639976 -1.143026 H 0.016048 2.670639 0.648404 H 0.528052 2.628917 -0.823355 H 2.741229 -1.580941 -0.560086 H 2.799759 -0.581227 1.432927 H -2.275953 1.161181 -1.062000 H -2.518003 -0.354027 -1.157828 H -0.141126 -0.185968 2.528289 H -1.552879 0.079196 1.924314 H 3.090455 0.616513 -0.426004 N 0.131762 0.144853 -3.495865 N 0.429729 0.164214 -4.567744 Structure 12 TS, S=2: O -0.119625 -2.187635 -0.040067 Fe 0.236010 -0.047869 -0.189115 O 0.923836 -0.132558 -1.928615 O 0.494231 2.104901 -0.009978 P 2.603255 -0.389904 0.141967 P -2.073585 0.288561 -0.850256 O -0.201739 -0.002928 1.892339 H -0.348997 -2.763003 0.698790 H -0.032628 -2.743173 -0.823889 H 0.440102 2.711805 0.737232 H 0.736743 2.622918 -0.786799 H 3.354602 0.622692 -0.488627 H 3.040159 -1.562304 -0.507660 H -2.205734 1.427707 -1.670235 H -2.520436 -0.757477 -1.683118 H 0.433208 -0.093855 2.610715 H -1.066727 0.127443 2.295311 H 3.215367 -0.488977 1.414505 H -3.140813 0.436692 0.067747 N 0.501795 -0.059819 -3.394430 N 0.826631 -0.097924 -4.456441 Structure 13 TS, S=0: O -0.661129 -2.321469 -0.315571 Fe -0.083229 -0.332356 -0.358038 P 0.394481 1.844845 -0.476710 P 2.076563 -0.728840 -0.076848 O -2.112498 -0.009738 -0.557480 O -0.553771 -0.313921 1.655238 O 0.097289 -0.178667 -2.138964 H -0.558979 -2.876437 0.467589 H -0.408904 -2.858861 -1.077698 H 2.431999 -2.023379 -0.513632 H 2.566793 -0.686639 1.249736 H -2.417540 0.574292 -1.264174 H -2.536828 -0.861889 -0.735195 H 0.003207 -0.073184 2.403771 H -1.451262 -0.031141 1.874150 H 2.969548 0.103256 -0.780293 H 0.615240 2.497559 0.757136 H 1.524490 2.179401 -1.247529 H -0.634499 2.614712 -1.066222 N 0.211839 -1.315585 -3.217573 N 0.306048 -1.549700 -4.298585 Structure 14 TS, S=0: O -2.135942 0.329946 -0.551430 Fe -0.075671 -0.063056 -0.398909 P -0.413940 -2.320717 -0.262661 P 2.073275 -0.513843 -0.183529 O -0.514781 0.009861 1.676583 O -0.060535 -0.445331 -2.157679 P 0.467800 2.139798 -0.454394 H 2.504922 -1.728067 -0.758522 H 2.538870 -0.611012 1.148220 H -2.357848 1.115710 -1.067608 H -2.657373 -0.373385 -0.959652 H 0.048316 0.362934 2.373792 H -1.414934 0.294884 1.876777 H 2.960252 0.417669 -0.764418 H 1.089236 2.696125 0.687196 H 1.352648 2.498107 -1.491462 H -0.601299 3.047943 -0.649119 H 0.135285 -3.068002 -1.323962 H 0.091127 -2.968563 0.886098 H -1.763143 -2.751097 -0.252360 N 0.361025 0.437558 -3.390277 N 0.482355 0.492148 -4.491734 Structure 15 TS, S=2: O -0.464723 -2.117801 -0.046299 Fe -0.069396 0.014796 -0.253376 O 0.562280 -0.134959 -2.004747 O 0.217163 2.172716 -0.165088 P 2.274912 -0.349487 0.102540 N -2.081105 0.322681 -0.681494 O -0.524075 0.144971 1.830630 H -0.626494 -2.680732 0.719751 H -0.324145 -2.699544 -0.803284 H 0.256496 2.796141 0.569549 H 0.526521 2.638837 -0.951427 H 3.035136 0.632852 -0.562134 H 2.686192 -1.555116 -0.499218 H -2.441947 1.227649 -0.384058 H -2.160419 0.297987 -1.697454 H 0.093730 0.063990 2.565155 H -1.392462 0.305684 2.216459 H 2.863242 -0.406384 1.389157 H -2.705649 -0.398196 -0.323869 N 0.105667 -0.099768 -3.446525 N 0.425642 -0.181163 -4.509584 Structure 16 TS, S=0: N 2.741549 -0.279838 -0.189260 Fe 0.792484 0.140828 -0.598900 P 0.249177 0.288127 1.632169 O 0.914812 0.177831 -2.428068 N 1.258168 2.137276 -0.711635 P 0.259527 -1.996683 -0.650583 P -1.322761 0.555422 -1.132024 H 3.206397 -0.420945 -1.085619 H 2.899793 -1.125201 0.353787 H 3.254384 0.455133 0.293158 H 2.081860 2.417645 -0.183491 H 1.460987 2.337097 -1.690600 H 0.520715 2.779368 -0.431863 H -0.529814 -2.404199 -1.745856 H 1.364223 -2.873907 -0.757484 H -0.439388 -2.560134 0.441905 H -1.771010 -0.069096 -2.314229 H -2.330312 0.202464 -0.205376 H -1.649507 1.911141 -1.379018 H -0.917253 -0.374014 2.073972 H 1.182982 -0.220108 2.566887 H 0.023686 1.570263 2.188239 N 2.116349 -0.320512 -3.362956 N 2.462548 -0.490688 -4.402462 Structure 17 TS, S=0: N 2.234188 -0.498390 -0.252309 Fe 0.290374 -0.106752 -0.655003 P -0.168488 0.099408 1.585309 O 0.591368 -0.630470 -2.380479 P 0.736510 2.070107 -0.815366 P -0.187709 -2.310199 -0.515627 N -1.646603 0.253058 -1.145542 H 2.696232 -0.658393 -1.146936 H 2.398716 -1.326521 0.315526 H 2.733271 0.261423 0.204590 H 1.847490 2.561956 -0.089859 H 1.003341 2.548068 -2.117149 H -0.261081 2.971455 -0.372899 H -0.294370 -2.982184 -1.753274 H 0.722962 -3.135688 0.185785 H -1.396047 -2.683554 0.120763 H -1.710432 0.202103 -2.161567 H -2.317385 -0.415066 -0.773124 H -1.988091 1.172285 -0.873768 H -1.529778 0.048859 1.965580 H 0.358324 -0.879834 2.460178 H 0.228262 1.265635 2.282634 N 1.038035 0.235392 -3.657178 N 1.293060 0.240001 -4.735398 Structure 18 TS, S=0: N 2.575129 -0.650533 -0.206369 Fe 0.631031 -0.216031 -0.594424 P 0.160063 0.126069 1.606997 O 0.639101 -0.423153 -2.423631 P 1.055822 1.959419 -0.817152 P -0.000938 -2.342244 -0.386449 P -1.456061 0.253567 -1.175398 H 3.013255 -0.853111 -1.104043 H 2.721791 -1.467639 0.381147 H 3.111434 0.102751 0.217142 H 2.254087 2.450386 -0.242142 H 1.167970 2.400463 -2.153435 H 0.124520 2.878399 -0.282258 H -0.406495 -2.948179 -1.593943 H 0.971405 -3.258600 0.082526 H -1.080514 -2.649280 0.471070 H -1.596880 1.262397 -2.153174 H -2.198184 -0.797055 -1.759466 H -2.343225 0.701231 -0.169410 H -0.914055 -0.593647 2.177369 H 1.185087 -0.182726 2.532129 H -0.175787 1.429508 2.039930 N 1.880756 -0.797344 -3.411372 N 2.213896 -0.978793 -4.451415 Structure 19 TS, S=1: C -4.718648 3.406760 0.869276 N -3.513838 3.684867 0.064535 C -3.886551 4.071842 -1.302964 Fe -2.362856 2.035534 -0.187611 O -2.079878 1.833128 1.626606 N -1.306261 0.478808 -0.937794 N -0.794154 3.122312 -0.522420 C -0.198925 3.524464 -1.577706 N -3.929421 0.902035 -0.292029 C -4.600342 0.399869 -1.255170 C -2.780373 4.778459 0.729845 H -5.256840 4.345461 1.033780 H -5.377257 2.721156 0.341264 H -4.415114 2.993354 1.831493 H -1.970032 5.131796 0.096558 H -3.470300 5.609874 0.904904 H -2.399729 4.419604 1.686494 H -4.459240 3.270129 -1.775789 H -4.517793 4.967739 -1.279280 H -2.990829 4.307591 -1.882905 H -1.851356 -0.288266 -1.326215 H -0.570352 0.695669 -1.607423 H -0.839915 0.107381 -0.110113 H -0.322853 3.352774 0.352212 H -4.219582 0.601117 0.638275 H -4.359082 0.655900 -2.288753 H -5.430355 -0.286346 -1.071047 H 0.736811 4.085748 -1.522593 H -0.622911 3.320070 -2.562891 N -1.454330 1.043686 2.744860 N -1.342554 0.959830 3.850589 Structure 20 TS, S=2: N -3.647637 3.747606 0.098966 Fe -2.687928 1.890791 0.098558 O -2.766444 2.070560 1.939293 N -2.725037 1.943300 -2.090568 N -0.618769 1.820193 0.045319 N -3.823608 0.157629 0.058739 H -3.103396 4.519270 -0.289035 H -4.559043 3.781490 -0.359346 H -2.237599 2.745879 -2.491258 H -2.288778 1.125643 -2.519307 H -0.270124 2.588548 0.620887 H -0.323713 0.974019 0.535282 H -3.327615 -0.544062 0.610628 H -4.685560 0.334293 0.577616 H -0.109076 1.848759 -0.836900 H -3.805977 3.970372 1.082040 H -4.087569 -0.283279 -0.821516 H -3.665369 1.981404 -2.486308 N -2.476024 1.421787 3.289789 N -2.527698 1.570409 4.391926 Structure 21 TS, S=2: C -4.593680 -0.186897 -1.079309 N -3.876199 0.206376 0.141609 C -2.963891 -0.879724 0.534390 Fe -2.613190 1.949594 0.049937 O -2.593546 1.898287 1.908154 N -3.471506 3.879816 -0.178365 C -3.487566 4.472374 -1.522452 N -2.550749 1.694415 -2.123320 N -0.467145 1.955293 0.024406 C 0.071239 2.829658 -1.029243 C -4.859329 3.722962 0.285178 C -2.773182 4.803551 0.731622 C 0.016324 2.453571 1.326574 C 0.060611 0.596294 -0.166639 C -4.873941 0.380266 1.214465 H -5.241778 -1.042599 -0.858766 H -5.227783 0.633090 -1.424864 H -3.894610 -0.496996 -1.856550 H -5.612049 1.122069 0.915558 H -5.382572 -0.576394 1.377739 H -4.376764 0.692332 2.130674 H -3.537935 -1.799451 0.696796 H -2.237809 -1.062325 -0.258742 H -2.462906 -0.606355 1.463139 H -0.363020 1.820050 2.125838 H 1.111925 2.434975 1.326072 H -0.327222 3.473950 1.482523 H -0.285357 0.177180 -1.113582 H 1.156272 0.629538 -0.189584 H -0.251596 -0.036016 0.662764 H -0.405728 3.809136 -0.987252 H 1.147377 2.966975 -0.874802 H -0.062614 2.377632 -2.011938 H -5.364565 4.695727 0.267328 H -5.395736 3.044935 -0.382117 H -4.855466 3.337080 1.303262 H -1.757915 4.975929 0.374193 H -3.303242 5.762704 0.746647 H -2.752792 4.379667 1.733977 H -4.082507 3.861682 -2.202980 H -3.947282 5.466299 -1.476625 H -2.469209 4.591402 -1.897045 H -2.031687 0.872546 -2.421204 H -3.474254 1.597032 -2.535398 H -2.118795 2.484135 -2.592866 N -2.884919 2.577908 3.186871 N -2.697685 2.438530 4.285309 Structure 22 TS, S=2: C -4.047684 -0.517728 -1.049675 N -3.704776 0.237135 0.163795 C -2.769362 -0.562953 0.975328 Fe -2.821599 2.110880 -0.083199 O -2.307160 2.339779 1.704665 N -3.811161 3.959077 -0.217377 C -2.705288 4.930601 -0.175629 N -2.861800 1.940305 -2.275437 N -0.755633 2.149646 -0.290159 C 0.124391 1.555499 -0.992055 C -4.633653 4.190031 -1.414455 C -4.665327 4.142514 0.970855 C -4.937212 0.490005 0.931010 H -4.540721 -1.453674 -0.763613 H -4.740426 0.051604 -1.671565 H -3.142954 -0.776163 -1.603235 H -5.637040 1.064574 0.319934 H -5.406331 -0.466696 1.187536 H -4.691081 1.031050 1.843230 H -3.225771 -1.535044 1.193586 H -1.845597 -0.725752 0.416296 H -2.556079 -0.039393 1.905730 H -0.166987 0.946511 -1.849414 H 1.191478 1.627381 -0.761784 H -5.157215 5.147155 -1.313346 H -4.010111 4.249248 -2.306525 H -5.384963 3.402475 -1.511419 H -4.078429 3.980815 1.872843 H -5.062203 5.163636 0.964772 H -5.497250 3.439291 0.935726 H -2.049423 4.792337 -1.039323 H -3.109448 5.949282 -0.208117 H -2.148812 4.800023 0.753098 H -2.479666 1.062220 -2.615837 H -3.789453 2.008000 -2.685415 H -2.309236 2.674563 -2.712765 H -0.371184 2.659704 0.505405 N -2.692577 2.434682 3.153236 N -2.286802 2.265035 4.180963 Structure 23 TS, S=2: C 12.417662 10.198172 10.279373 N 12.268470 9.056982 10.825628 Fe 13.549728 7.687974 11.597349 N 13.303667 5.717378 11.169602 C 13.030336 5.070311 10.106788 O 12.374496 7.696318 13.032364 N 14.821556 7.897478 9.832962 N 15.088276 8.290507 12.769342 C 16.322149 7.981086 12.838652 H 11.565111 10.859841 10.098636 H 12.759431 4.010624 10.138055 H 16.943609 8.299805 13.680979 H 14.738750 8.816670 13.572086 H 13.210530 5.175217 12.030298 H 11.309019 8.843683 11.103760 H 15.437747 8.707684 9.881929 H 14.291719 8.005600 8.969188 H 15.432091 7.095324 9.683434 H 13.052143 5.565433 9.134296 H 13.409047 10.547406 9.985147 H 16.788135 7.378678 12.056761 N 11.850359 6.868625 14.207290 N 11.179252 6.908310 15.095200 Structure 24 TS, S=2: O -3.585440 3.429562 0.418734 Fe -2.635117 1.658207 0.169435 O -2.812452 1.604344 1.998930 N -2.588530 2.028229 -1.985260 N -0.584072 1.865794 0.207538 N -3.958540 0.113432 -0.167540 H -3.886225 4.149078 -0.150722 H -2.086536 2.881633 -2.234940 H -2.143661 1.288301 -2.531300 H -0.373717 2.728860 0.712854 H -0.205401 1.114121 0.786517 H -3.668098 -0.674740 0.413810 H -4.866751 0.402238 0.201557 H -0.047180 1.884328 -0.658866 H -3.806876 3.662804 1.331024 H -4.114960 -0.242787 -1.109834 H -3.518826 2.136931 -2.391880 N -2.545699 0.828318 3.312952 N -2.665033 0.828786 4.417496 Structure 25 TS, S=2: C -4.902721 3.864627 0.406558 N -3.607246 4.125547 -0.248271 C -3.827098 4.522724 -1.647831 Fe -2.530807 2.375953 0.014686 O -2.330091 2.530464 1.857309 N -2.752953 1.745600 -2.054688 O -0.574979 2.689586 -0.308033 C 0.428402 2.187792 -1.219819 N -3.230352 0.506455 0.515881 C -2.888072 -0.675095 0.187282 C -2.890272 5.211194 0.447557 H -5.535325 4.756175 0.323619 H -5.413514 3.036120 -0.093721 H -4.737417 3.638562 1.460015 H -1.919548 5.367036 -0.026168 H -3.481753 6.129708 0.364888 H -2.762140 4.951460 1.497003 H -4.434675 3.779921 -2.166071 H -4.372817 5.472743 -1.663604 H -2.868086 4.677389 -2.147338 H -2.125321 0.978833 -2.288162 H -3.688087 1.412297 -2.283334 H -2.548346 2.481359 -2.726919 H -0.180402 2.817355 0.564039 H -3.825016 0.551611 1.344670 H -2.211653 -0.846535 -0.651425 H -3.251359 -1.548210 0.737287 H 1.350683 2.756777 -1.073536 H 0.611713 1.123372 -1.040819 H 0.067649 2.358212 -2.234890 N -1.457069 3.087796 2.956171 N -1.420075 3.205562 4.066468 Structure 26 TS, S=2: C -4.871766 3.836921 0.615077 N -3.696943 4.089750 -0.243571 C -4.145680 4.350018 -1.621509 Fe -2.454486 2.451241 -0.046064 O -2.347014 2.562095 1.806118 N -2.491471 1.899145 -2.128439 O -0.452946 2.695801 -0.240128 C 0.575458 2.087800 -1.058928 O -3.258205 0.619083 0.335911 C -3.162798 -0.686686 -0.283140 C -2.937460 5.256118 0.251033 H -5.544017 4.699809 0.549317 H -5.401742 2.948718 0.263190 H -4.546732 3.705452 1.646091 H -2.048831 5.405914 -0.366431 H -3.575083 6.144111 0.175823 H -2.658213 5.094041 1.290969 H -4.733793 3.510557 -1.994896 H -4.789841 5.236428 -1.614761 H -3.290943 4.561463 -2.265727 H -1.917234 1.075420 -2.298542 H -3.418500 1.666964 -2.478797 H -2.135523 2.619095 -2.753597 H -0.117782 2.806524 0.659245 H -3.217872 0.517857 1.295886 H 1.533570 2.552342 -0.810124 H 0.621920 1.009400 -0.877269 H 0.340777 2.303677 -2.101683 H -2.121451 -1.022881 -0.309687 H -3.768407 -1.388388 0.297001 H -3.580128 -0.610535 -1.287689 N -1.334106 2.900357 2.872145 N -1.267220 3.044712 3.979125 Structure 27 TS, S=2: N -3.638532 3.768417 0.099154 Fe -2.724950 1.905875 0.181320 O -2.687821 1.965939 -2.017719 N -0.646415 1.840837 0.095370 N -3.843796 0.172800 0.085601 O -2.497351 1.819351 2.004473 H -3.266354 4.435847 -0.577548 H -4.648221 3.728451 -0.051159 H -0.318417 2.278268 0.957313 H -0.280649 0.887144 0.116992 H -3.343942 -0.568539 0.579474 H -4.699304 0.318553 0.624293 H -0.187731 2.318307 -0.681012 H -3.511340 4.177374 1.025469 H -4.113853 -0.193647 -0.826855 H -2.126565 1.433886 -2.595974 H -3.356429 2.362771 -2.590117 N -3.167256 2.027976 3.371575 N -3.062889 1.893214 4.470140 Structure 28 TS, S=2: C -4.781337 3.787596 0.528094 N -3.554381 3.967584 -0.270062 C -3.908260 4.091312 -1.691904 Fe -2.322920 2.377133 0.206204 O -2.356473 2.565287 2.049862 O -2.177187 1.706400 -1.910172 N -0.286814 2.492551 0.128987 C 0.568568 2.823464 -0.755323 N -3.061739 0.509024 0.596998 C -3.783442 -0.335787 -0.026451 C -2.831900 5.177386 0.165022 H -5.447086 4.640414 0.353334 H -5.292588 2.873580 0.217044 H -4.523072 3.736442 1.584849 H -1.912204 5.286000 -0.414619 H -3.465485 6.053580 -0.013796 H -2.604378 5.101980 1.227440 H -4.464680 3.209623 -2.019325 H -4.558658 4.963460 -1.823997 H -3.009326 4.253018 -2.291309 H -1.665116 0.933528 -2.172151 H -2.625170 2.036136 -2.695557 H 0.095585 2.383394 1.069103 H -2.895866 0.280801 1.578035 H -4.042410 -0.169248 -1.072813 H -4.160858 -1.237615 0.465086 H 1.627232 2.946844 -0.507677 H 0.252969 2.993779 -1.785406 N -1.847393 3.375879 3.224941 N -1.924066 3.474384 4.333304 Structure 29 TS, S=2: C -4.720378 3.902215 0.711237 N -3.606305 3.991919 -0.251797 C -4.149201 4.029838 -1.619226 Fe -2.337332 2.402694 0.111271 O -2.442446 2.503088 1.958321 O -2.086976 1.972649 -2.023763 N -0.298566 2.255682 0.120942 C 0.620901 2.738475 -0.618066 O -3.391569 0.703020 0.304409 C -3.422409 -0.580301 -0.367078 C -2.796625 5.197738 0.005525 H -5.376862 4.767180 0.565575 H -5.287703 2.988031 0.528266 H -4.326980 3.909373 1.726512 H -1.963495 5.242919 -0.701442 H -3.421820 6.086213 -0.140942 H -2.431442 5.177313 1.032283 H -4.702388 3.109990 -1.826809 H -4.851764 4.867190 -1.697331 H -3.347458 4.198435 -2.339980 H -1.497943 1.264966 -2.309688 H -2.782748 2.038941 -2.687238 H 0.026338 1.863671 1.006001 H -3.509074 0.565369 1.253178 H 1.673494 2.685267 -0.323993 H 0.368041 3.220121 -1.564081 H -2.499987 -1.135055 -0.169052 H -4.288822 -1.140809 -0.004887 H -3.539932 -0.387217 -1.433112 N -1.564171 2.790517 3.156112 N -1.620685 2.982993 4.254347 Structure 30 TS, S=2: C -4.630172 3.972497 0.764570 N -3.589965 3.989418 -0.283596 C -4.232567 4.059941 -1.607551 Fe -2.404245 2.313432 -0.041270 O -2.191313 2.302176 1.793691 O -2.358064 1.864159 -2.166390 O -0.438172 1.856226 -0.290587 C 0.532524 2.767531 -0.881714 O -3.478885 0.628219 0.268021 C -3.507382 -0.668801 -0.381683 C -2.680911 5.136559 -0.096098 H -5.242155 4.874755 0.656552 H -5.264741 3.093709 0.635345 H -4.159866 3.963692 1.746388 H -1.909668 5.128624 -0.870766 H -3.258177 6.063499 -0.191883 H -2.236763 5.088540 0.898103 H -4.863194 3.180901 -1.763292 H -4.877448 4.945509 -1.633963 H -3.478485 4.166751 -2.388042 H -1.725580 1.207507 -2.481023 H -3.065117 1.914132 -2.818415 H -0.119760 1.638511 0.596921 H -3.521705 0.500955 1.224915 H -2.548874 -1.179709 -0.248545 H -4.317743 -1.255332 0.060313 H -3.717155 -0.498148 -1.436908 H 0.655349 3.650462 -0.247990 H 1.481110 2.232213 -0.983488 H 0.156629 3.043895 -1.867044 N -1.753059 3.094837 3.010303 N -1.731960 3.080365 4.124757 Structure 31 TS, S=2: C 12.734810 10.249674 10.445136 N 12.406693 9.115897 10.925216 Fe 13.495351 7.598026 11.714144 N 13.001788 5.665748 11.331880 C 12.856298 4.960623 10.280238 O 12.356549 7.769530 13.150323 O 14.705322 7.677029 9.880815 N 15.199878 7.898040 12.764547 C 16.290430 8.517943 12.538294 H 11.985532 11.022593 10.247949 H 12.460313 3.941485 10.330187 H 17.039479 8.652573 13.324832 H 15.082240 7.577766 13.727028 H 12.696659 5.211098 12.193917 H 11.413722 9.015011 11.143274 H 14.360257 7.947200 9.021483 H 15.442769 7.079162 9.706828 H 13.120474 5.363784 9.301812 H 13.780361 10.473983 10.225089 H 16.494890 8.931182 11.549616 N 11.985885 7.252617 14.544975 N 11.301889 7.407407 15.408986 Structure 32 TS, S=2: C 16.378818 8.480095 12.642964 N 15.144635 8.244693 12.861581 Fe 13.620841 7.513075 11.768128 N 13.110560 5.632663 11.206764 C 12.625059 5.187945 10.116188 O 12.416202 7.634330 13.151969 O 14.913880 7.543872 9.993775 O 12.490085 8.915217 10.900914 C 12.756950 10.102808 10.108879 H 12.226432 4.170859 10.048014 H 17.025901 8.862964 13.438535 H 14.829824 8.427692 13.815412 H 13.056236 4.990893 11.999992 H 11.697597 9.050771 11.435476 H 14.882214 8.195537 9.284150 H 15.345588 6.760529 9.632986 H 12.592847 5.821869 9.228524 H 16.808704 8.302889 11.657384 H 13.837035 10.266151 10.086413 H 12.359151 9.951597 9.101378 H 12.282762 10.965885 10.582425 N 11.706963 6.823064 14.253483 N 10.971887 6.881348 15.085802 Structure 33 TS, S=2: C 12.784137 4.773722 10.364107 N 13.026726 5.530497 11.360275 Fe 13.455852 7.501767 11.487379 O 15.071146 7.936543 12.545746 C 16.323391 8.628058 12.286205 O 12.482757 7.617105 13.040793 O 14.633726 7.337102 9.705675 O 12.570217 9.010944 10.473437 C 13.169575 10.341319 10.444660 H 12.447737 3.742682 10.513704 H 14.833275 8.045073 13.476805 H 12.848785 5.118816 12.277938 H 11.669170 9.110408 10.815517 H 14.405797 7.751539 8.865009 H 15.366286 6.731359 9.543215 H 12.901980 5.142568 9.344604 H 14.187285 10.227207 10.070347 H 12.585168 10.954527 9.752201 H 13.164905 10.777247 11.447582 H 17.102122 8.159918 12.895658 H 16.550437 8.507526 11.228421 H 16.213658 9.686581 12.538978 N 11.277315 8.329895 13.644288 N 10.648696 8.388535 14.562275 Structure 34 TS, S=2: C 12.942251 10.452448 10.529391 O 12.536246 9.053700 10.391339 Fe 13.575415 7.660851 11.401764 O 12.706721 5.908427 11.026798 C 13.146233 4.723757 10.303780 O 12.726532 8.000077 12.991430 O 14.703955 7.580030 9.599167 O 15.346082 7.547163 12.330952 C 16.411105 8.545785 12.253495 H 15.173732 7.376756 13.269266 H 12.153951 5.643907 11.775415 H 11.605342 9.001643 10.657171 H 14.325990 7.833017 8.747583 H 15.477672 7.031398 9.422572 H 13.976335 10.516400 10.187809 H 12.298479 11.047511 9.874423 H 12.839370 10.772535 11.570194 H 17.304911 8.104137 12.704686 H 16.585970 8.751267 11.198237 H 16.110497 9.450676 12.789257 H 13.939146 4.219036 10.863652 H 12.278611 4.068259 10.184385 H 13.494003 5.052969 9.325597 N 11.698468 7.412649 13.958828 N 11.144948 7.615658 14.903644 Structure 35 TS, S=1: N -3.662058 1.583969 -2.507812 Fe -3.549300 1.357252 -0.431718 O -4.897190 1.423877 0.762246 P -3.552229 3.582678 -0.159238 P -1.258093 1.459062 -0.121168 N -3.563075 -0.653013 -0.685485 H -2.887371 4.079603 0.979134 H -3.129632 4.450356 -1.193118 H -3.189403 2.385373 -2.922973 H -3.353750 0.779021 -3.052083 H -0.831809 2.363679 0.871503 H -0.688973 0.229458 0.280635 H -3.407718 -1.084932 0.225224 H -4.512829 -0.918000 -0.954722 H -0.512883 1.822443 -1.266661 H -4.895225 3.976525 0.054211 H -2.938733 -1.119991 -1.341203 H -4.649121 1.705634 -2.744613 N -5.833882 0.337192 1.297265 N -6.653917 0.123642 2.017439 Structure 36 TS, S=2: C 9.000203 21.279001 4.423929 N 7.821368 21.772974 3.700953 C 8.129736 23.105447 3.160110 Fe 6.212224 22.083582 5.024752 O 7.239049 23.024025 6.245681 N 5.757779 20.317342 6.035782 C 6.779676 20.060387 7.062216 N 5.135605 21.014661 3.400637 C 6.017255 21.081964 2.216635 C 7.446476 20.844854 2.615380 N 4.799491 23.547084 4.553894 C 5.430381 24.875768 4.505637 C 5.777199 19.256336 5.013758 C 4.896655 19.617900 3.840583 C 4.449451 20.391819 6.697752 C 3.881818 21.758548 3.156279 C 4.144207 23.236940 3.266120 C 3.825530 23.552121 5.657964 H 5.073787 18.922086 3.015319 H 3.460730 21.508410 2.175602 H 3.157003 21.446586 3.909804 H 3.844262 19.522568 4.110882 H 5.909862 22.072496 1.773783 H 5.693342 20.355896 1.462753 H 8.113369 20.978445 1.755699 H 7.586517 19.825052 2.974677 H 9.018557 23.047189 2.521390 H 7.296392 23.469493 2.559535 H 8.320689 23.788617 3.987510 H 9.864561 21.258489 3.750358 H 9.204478 21.940177 5.266018 H 8.815397 20.266041 4.780842 H 4.806091 23.584259 2.470222 H 3.209012 23.801252 3.172099 H 4.360540 23.684239 6.598664 H 3.126189 24.384283 5.519630 H 3.261329 22.622852 5.676727 H 5.942854 25.056689 5.450088 H 6.143388 24.922637 3.685248 H 4.657780 25.637059 4.350710 H 5.449644 18.304490 5.451212 H 6.815887 19.127141 4.708087 H 3.657821 20.552825 5.968188 H 4.252031 19.450373 7.223616 H 4.461224 21.207067 7.420326 H 6.556797 19.114884 7.569131 H 7.763508 20.001402 6.602221 H 6.772273 20.878891 7.781017 N 7.180356 23.602709 7.603707 N 7.823888 24.196880 8.305534 Structure 37 TS, S=2: C 9.312741 21.383351 4.058182 N 7.995193 21.753065 3.514313 C 8.159272 23.031538 2.804276 Fe 6.492619 22.175288 4.970411 O 7.627509 23.123311 6.048855 N 5.867296 20.447617 6.254749 C 7.043383 20.109866 7.135361 F 7.144545 20.968084 8.118118 N 5.262684 21.084826 3.490898 C 6.065909 20.973247 2.253388 C 7.500184 20.704033 2.600833 N 5.163450 23.732380 4.467905 C 5.851740 25.025109 4.308503 C 5.697586 19.348506 5.260206 C 4.909762 19.745103 4.028458 C 4.646642 20.637288 7.089677 F 4.742889 21.754249 7.782547 C 4.059813 21.915664 3.245622 C 4.440064 23.371164 3.228963 C 4.235753 23.869805 5.604421 F 3.593332 20.733580 6.266287 F 4.442529 19.617959 7.899208 F 6.943450 18.878173 7.605492 F 8.133046 20.173854 6.369682 H 5.095024 18.983298 3.265642 H 3.579631 21.629220 2.303041 H 3.349062 21.721154 4.047008 H 3.841389 19.730456 4.230343 H 5.975286 21.909343 1.702450 H 5.660428 20.185597 1.609805 H 8.121953 20.670274 1.698287 H 7.608275 19.743499 3.107614 H 8.877803 22.903338 1.986776 H 7.213536 23.361978 2.378340 H 8.535968 23.775603 3.505076 H 10.056041 21.460014 3.256980 H 9.572143 22.068135 4.865201 H 9.295640 20.359688 4.421377 H 5.092441 23.607094 2.385846 H 3.546733 23.998077 3.124632 H 4.812102 24.056354 6.509614 H 3.573444 24.722046 5.415910 H 3.630974 22.976691 5.720838 H 6.421453 25.236070 5.212952 H 6.516168 25.001756 3.448657 H 5.100438 25.807483 4.154949 H 5.226734 18.478086 5.726477 H 6.707743 19.051074 4.981632 N 7.715376 23.697010 7.437031 N 8.370879 24.329302 8.083270 Structure 38 TS, S=2: C 9.198321 21.129506 4.170591 N 8.027668 21.732445 3.509915 C 8.503962 22.960552 2.840499 Fe 6.441544 22.242328 4.920069 O 7.555997 23.287991 5.882666 N 5.803012 20.465637 6.251130 C 6.917021 20.256681 7.251366 F 6.770506 21.070789 8.265803 N 5.283053 21.128196 3.453916 C 6.061760 21.166522 2.198221 C 7.480905 20.796497 2.499964 N 4.854174 23.807208 4.459135 C 5.502563 25.115500 4.090228 F 4.643181 25.917531 3.489851 C 5.893710 19.414024 5.198840 C 5.119984 19.726392 3.930999 C 4.485837 20.398906 6.976597 F 4.326492 21.467684 7.720212 C 3.974201 21.797242 3.271634 C 4.099749 23.299978 3.270733 C 3.954832 24.029625 5.652866 F 3.097850 23.018140 5.714091 F 4.692280 24.059642 6.741749 F 3.271627 25.149680 5.533825 F 6.014021 25.689529 5.148094 F 6.475192 24.831202 3.219043 F 3.508991 20.343136 6.069976 F 4.410794 19.311464 7.720927 F 6.959710 19.000620 7.661384 F 8.066837 20.522112 6.634518 H 5.473432 19.037958 3.158460 H 3.524178 21.479416 2.323144 H 3.319702 21.471018 4.071809 H 4.058734 19.528857 4.057129 H 6.006820 22.177944 1.791471 H 5.618939 20.489486 1.458825 H 8.101770 20.829968 1.598500 H 7.546007 19.784795 2.903098 H 9.399121 22.703563 2.264492 H 7.751937 23.338939 2.155463 H 8.759292 23.708872 3.588710 H 9.980241 20.992084 3.415635 H 9.560081 21.799336 4.949429 H 8.945832 20.158251 4.585778 H 4.639795 23.647218 2.390073 H 3.105552 23.752762 3.229783 H 5.566731 18.445114 5.588923 H 6.956613 19.319893 4.973647 N 7.623065 23.957125 7.263124 N 8.138023 24.738362 7.863413 Structure 39 TS, S=2: C 10.619794 8.213994 10.095924 N 12.011967 8.670506 10.227064 C 12.029527 9.992493 10.877355 Fe 13.064309 7.449302 11.539809 N 13.499444 5.466176 11.151040 C 13.672808 4.784568 12.443928 O 11.709475 7.354593 12.790353 N 14.660492 7.741666 9.962321 C 14.764888 6.430646 9.289327 C 14.724505 5.345050 10.331602 N 14.573354 8.373594 12.526159 C 15.720826 8.562095 11.997380 C 15.932059 8.133650 10.596501 C 14.164967 8.808789 9.063939 C 12.672927 8.693556 8.906219 C 12.328934 4.912883 10.452703 H 14.424147 9.766975 9.517902 H 14.665691 8.757837 8.090211 H 16.635407 7.290799 10.609661 H 16.439784 8.919255 10.022329 H 13.922892 6.339427 8.601879 H 15.679945 6.371720 8.688719 H 12.398782 7.771144 8.388729 H 15.577480 5.426353 11.010119 H 16.556708 9.002670 12.550430 H 14.463648 8.653228 13.499759 H 10.168275 8.168293 11.086511 H 10.063993 8.916946 9.465410 H 10.598206 7.225653 9.636266 H 11.544242 9.907621 11.850234 H 13.053231 10.343243 11.012262 H 11.483265 10.712666 10.257553 H 12.287439 9.526045 8.305625 H 14.772179 4.353705 9.866966 H 12.464086 3.835439 10.303855 H 11.440892 5.086676 11.060843 H 12.209830 5.387052 9.477255 H 14.497918 5.244259 12.991625 H 12.753650 4.881214 13.021046 H 13.896398 3.725467 12.272727 N 11.546779 7.237919 14.262442 N 10.736170 7.167716 15.032772 Structure 40 TS, S=2: C 10.686604 8.166876 10.000857 N 12.009372 8.790408 10.170258 C 11.857551 10.155205 10.703213 Fe 13.032218 7.752797 11.640054 N 13.465016 5.819597 11.233911 C 14.184266 5.464732 10.238572 C 14.786266 6.523121 9.390811 N 14.690037 7.835916 10.056976 C 15.954298 8.197730 10.727410 C 15.695945 8.872951 12.021980 N 14.519759 8.812400 12.515501 O 11.972639 7.785252 13.126822 C 14.239113 8.917228 9.149196 C 12.761340 8.777161 8.896437 H 14.456081 9.864398 9.648490 H 14.804278 8.900842 8.209966 H 16.529081 7.291082 10.962080 H 16.597218 8.805231 10.077219 H 14.237210 6.537391 8.440314 H 15.820432 6.275357 9.121306 H 12.536737 7.831622 8.395925 H 14.343396 4.413679 9.977016 H 16.525845 9.363825 12.540278 H 14.375276 9.236395 13.431017 H 13.038610 5.078167 11.788742 H 10.158467 8.193722 10.953659 H 10.116933 8.718523 9.244343 H 10.807377 7.130863 9.676594 H 11.341429 10.101913 11.662284 H 12.833308 10.624661 10.838223 H 11.266621 10.756298 10.002596 H 12.406845 9.580748 8.240786 N 10.708543 7.222707 13.716884 N 10.132796 7.176696 14.672409 Structure 41 TS, S=2: C 14.164484 8.773851 9.230551 C 12.700091 8.948993 9.415467 N 12.161484 8.486097 10.477637 Fe 13.258662 7.653477 11.970772 N 13.771053 5.718944 11.613104 C 14.308751 5.350447 10.514170 C 14.660561 6.392363 9.514219 N 14.685171 7.731479 10.141394 C 16.029655 8.072496 10.654620 C 15.928626 8.832003 11.928288 N 14.822018 8.805036 12.566464 O 11.931249 7.728521 13.199792 H 14.628000 9.739842 9.475012 H 14.421917 8.569517 8.183773 H 16.579786 7.149309 10.884452 H 16.630401 8.606363 9.907736 H 13.877935 6.362278 8.743274 H 15.602327 6.163044 9.000173 H 12.129970 9.505574 8.664643 H 14.475861 4.296737 10.268548 H 16.811594 9.355229 12.309292 H 14.782766 9.291729 13.462050 H 13.492058 4.989200 12.268938 H 11.164698 8.655450 10.612633 N 11.609160 7.364348 14.641186 N 10.801066 7.399989 15.406729 Structure 42 TS, S=1: C 4.620420 19.505845 4.264474 P 5.062056 21.065516 3.463067 C 6.176496 20.816164 2.057653 C 7.580127 20.675816 2.616725 N 7.923298 21.740161 3.585413 C 8.092735 23.023630 2.890900 C 5.698239 19.256470 5.308798 N 6.004029 20.451158 6.130353 C 7.154132 20.147256 6.999421 Fe 6.348516 22.179629 4.938870 O 7.246874 22.919956 6.365358 N 5.057631 23.746838 4.501323 C 5.755441 25.045531 4.472746 C 4.857632 20.773562 6.992116 C 3.712708 22.193603 3.060128 C 4.327218 23.574556 3.220061 C 4.107836 23.773617 5.625072 C 9.194771 21.401442 4.243773 H 4.567623 18.674819 3.554642 H 3.324484 22.053430 2.046581 H 2.889703 22.020515 3.758762 H 3.629071 19.617336 4.712724 H 6.081903 21.687057 1.402495 H 5.899231 19.934677 1.470677 H 8.317244 20.681862 1.803747 H 7.682918 19.720953 3.134464 H 8.874444 22.937293 2.126583 H 7.161230 23.311974 2.404444 H 8.383157 23.781686 3.618205 H 10.002429 21.384520 3.502907 H 9.409741 22.146441 5.009276 H 9.120066 20.414491 4.698486 H 5.043876 23.757704 2.416064 H 3.555695 24.351062 3.146556 H 4.663397 23.905599 6.553580 H 3.413185 24.612105 5.498594 H 3.537332 22.848229 5.660447 H 6.318517 25.164752 5.397610 H 6.431790 25.084210 3.621024 H 5.018067 25.850517 4.378331 H 5.400168 18.437205 5.975296 H 6.628226 18.955612 4.824465 H 3.973625 20.965473 6.386568 H 4.649775 19.929297 7.660037 H 5.096615 21.651769 7.591574 H 6.901807 19.311158 7.661422 H 8.012787 19.871533 6.390542 H 7.396308 21.029970 7.589668 N 8.186799 24.066335 6.477098 N 8.910061 24.476055 7.233970 Structure 43 TS, S=0: C 9.419388 21.634542 4.647817 P 7.858240 21.934127 3.826501 C 8.196674 23.337813 2.753840 Fe 6.113504 22.289396 5.040390 O 6.975922 22.939694 6.515709 P 6.109894 20.382999 6.106572 C 7.564933 19.698867 6.904639 P 4.992899 21.132487 3.527092 C 6.116638 20.686702 2.165598 C 7.525453 20.539241 2.714244 N 5.021861 23.858417 4.311788 C 5.644254 25.188353 4.331307 C 5.378443 19.033454 5.117580 C 4.293839 19.609733 4.219489 C 4.936627 20.668205 7.451861 C 3.732419 22.267568 2.897351 C 4.359112 23.643938 3.008618 C 4.051296 23.756705 5.411331 H 3.974498 18.909975 3.441223 H 3.448007 22.046314 1.864484 H 2.837086 22.172372 3.517675 H 3.411766 19.893861 4.802498 H 6.070876 21.506684 1.442294 H 5.764968 19.781676 1.660686 H 8.276900 20.521091 1.917563 H 7.639055 19.622844 3.297739 H 9.050269 23.086969 2.115014 H 7.337454 23.573394 2.126785 H 8.451846 24.200708 3.372108 H 10.206233 21.568723 3.889489 H 9.615530 22.473608 5.319322 H 9.392936 20.712874 5.224375 H 5.123668 23.772509 2.240125 H 3.604304 24.425898 2.855532 H 4.521762 24.089765 6.337531 H 3.165353 24.373199 5.213512 H 3.717585 22.716790 5.519834 H 6.198460 25.306512 5.261625 H 6.324133 25.279929 3.486318 H 4.872878 25.962947 4.252649 H 4.990496 18.261293 5.790361 H 6.177658 18.578149 4.527287 H 3.961610 20.966735 7.062438 H 4.824192 19.745273 8.030697 H 5.325169 21.461240 8.095879 H 7.243241 18.946365 7.631818 H 8.215146 19.219372 6.171172 H 8.101793 20.499754 7.417955 N 7.385780 24.281453 7.003760 N 7.972762 24.801352 7.801671 Structure 44 TS, S=0 (S=2 state did not converge so lowest energy converged spin is provided): C 9.452128 21.646101 4.669437 P 7.885854 21.964016 3.864465 C 8.203022 23.376130 2.801091 Fe 6.191273 22.197741 5.167406 O 7.047013 22.799458 6.651050 P 6.201596 20.198526 6.094630 C 7.624012 19.441158 6.887968 P 4.973659 21.116491 3.632659 C 6.103704 20.706458 2.259714 C 7.529558 20.573045 2.759380 P 5.108690 23.919210 4.324726 C 5.829227 25.556627 4.175171 C 5.416087 18.906933 5.072656 C 4.303868 19.549377 4.260328 C 5.017664 20.516289 7.425820 C 3.659408 22.133017 2.897272 C 4.226543 23.538926 2.776553 C 3.805382 24.087064 5.569473 H 3.953800 18.909858 3.444156 H 3.336759 21.724635 1.934355 H 2.801998 22.111870 3.576159 H 3.443741 19.791607 4.892569 H 6.026741 21.531172 1.545242 H 5.751695 19.801883 1.753907 H 8.251892 20.559818 1.936077 H 7.670592 19.661154 3.343637 H 9.062155 23.157966 2.158176 H 7.331927 23.592465 2.182311 H 8.431876 24.239243 3.428920 H 10.228342 21.521460 3.907544 H 9.686785 22.501333 5.307617 H 9.392436 20.751011 5.285494 H 4.946364 23.606798 1.955574 H 3.446154 24.284345 2.591883 H 4.262423 24.396910 6.513028 H 3.081800 24.843449 5.247331 H 3.286871 23.137652 5.720540 H 6.425917 25.753325 5.069836 H 6.464806 25.620161 3.291302 H 5.027116 26.297267 4.095894 H 5.044683 18.104246 5.718132 H 6.180482 18.475540 4.421126 H 4.099195 20.955505 7.029051 H 4.774182 19.578380 7.936281 H 5.468720 21.217054 8.133154 H 7.280294 18.644250 7.555400 H 8.291891 19.009129 6.139584 H 8.155547 20.200177 7.467260 N 7.455784 24.112687 7.159126 N 8.016318 24.626929 7.980651 Structure 45 TS, S=2: C -0.065871 0.570185 2.866352 N -0.564092 -0.394834 1.873799 C -0.058014 -1.725509 2.244200 Fe 0.422692 0.036187 0.057268 O 2.106775 0.300573 0.722621 N -0.319722 1.889510 -0.637310 C 0.508463 2.867628 0.093224 N 0.730720 -1.658364 -1.145947 C 1.586983 -2.679002 -0.536525 C -1.728509 2.021366 -0.186405 C -2.782816 1.083878 -0.763498 C -2.640525 -0.439165 -0.674066 C -2.722830 -1.058762 0.724069 C -2.042938 -0.399874 1.898145 C -0.174757 2.183099 -2.072150 C -0.648826 -2.116233 -1.405479 C -1.501686 -0.869467 -1.625390 C 1.386564 -1.157279 -2.364606 H -3.714184 1.374083 -0.263919 H -1.932478 -0.896908 -2.630707 H -0.809132 -0.018125 -1.776643 H -2.938980 1.337863 -1.817503 H -2.465284 -2.120993 0.676015 H -3.785145 -1.056254 0.992699 H -2.348922 -0.915100 2.817800 H -2.379684 0.630841 2.000955 H -0.353026 -1.952698 3.275121 H -0.490882 -2.482862 1.592206 H 1.029399 -1.731221 2.174710 H -0.406597 0.269208 3.863374 H 1.023014 0.591454 2.839492 H -0.465460 1.560983 2.652233 H -0.976705 -2.695807 -0.541985 H -0.662438 -2.786041 -2.271945 H 2.334276 -0.694359 -2.087392 H 1.571514 -1.996697 -3.044405 H 0.757211 -0.428442 -2.874916 H 2.520670 -2.213355 -0.219031 H 1.087745 -3.134953 0.314220 H 1.802153 -3.455440 -1.279350 H -2.042158 3.046911 -0.425669 H -1.691663 1.969062 0.900867 H -0.862385 1.588133 -2.672312 H -0.403268 3.240869 -2.244175 H 0.855364 1.992970 -2.375874 H 0.133971 3.876636 -0.110663 H 0.465955 2.673344 1.161788 H 1.540900 2.781425 -0.243197 H -3.544029 -0.823432 -1.159928 N 3.456258 0.671256 0.220991 N 4.498925 0.840754 0.591462 Structure 46 TS, S=2: C 5.669254 19.188391 4.893353 C 4.776103 19.320236 3.671076 C 4.828463 20.568219 2.781338 C 6.128286 20.826621 2.012310 C 7.466783 20.920407 2.707946 N 7.531924 22.009560 3.702943 Fe 6.134320 22.144083 5.260163 O 7.338936 22.711529 6.485454 N 5.513739 20.264270 5.902141 C 4.113590 21.755322 3.490642 C 4.477225 23.225901 3.228473 N 5.066096 23.753918 4.477795 H 5.003130 18.448197 3.048054 H 3.044615 21.624286 3.288762 H 4.057654 21.600788 4.596196 H 3.734718 19.182305 3.988741 H 5.990566 21.708217 1.375573 H 6.228058 19.997411 1.302774 H 8.245121 21.085726 1.952560 H 7.725855 19.992362 3.217424 H 5.213754 23.322056 2.430030 H 3.600409 23.810522 2.936470 H 5.436951 18.232613 5.381743 H 6.729045 19.149018 4.638983 H 4.136922 20.323996 1.966403 H 6.155442 20.120702 6.682071 H 4.575547 20.245437 6.303150 H 7.567262 22.908196 3.223420 H 8.399479 21.959484 4.236468 H 5.678104 24.557301 4.346019 H 4.343656 24.045612 5.135503 N 7.413046 23.355011 7.858753 N 8.107874 23.733474 8.641361 Structure 47 TS, S=2: C 5.723103 19.021332 4.603850 C 4.556634 19.327450 3.691084 C 4.637807 20.594857 2.834957 C 5.941427 20.707373 2.058333 C 7.182296 21.136065 2.712700 N 7.296693 21.601030 3.902108 Fe 6.170900 22.016914 5.511890 O 7.488007 22.427855 6.676185 N 5.897923 19.990435 5.708503 C 4.168820 21.839529 3.616108 C 4.736313 23.231961 3.300721 N 5.574219 23.662935 4.440886 H 4.468481 18.467695 3.018628 H 3.077466 21.878465 3.523944 H 4.180122 21.639001 4.724956 H 3.621449 19.343140 4.264549 H 5.826582 21.372689 1.186475 H 6.156997 19.739706 1.580453 H 5.359582 23.205511 2.407598 H 3.937942 23.957067 3.124616 H 5.576311 18.029004 5.047097 H 6.663853 18.980972 4.051405 H 3.882705 20.457912 2.052845 H 6.742693 19.765048 6.233478 H 5.130351 19.885031 6.375222 H 8.233276 21.867723 4.200912 H 6.364606 24.238209 4.158269 H 5.036837 24.212245 5.112421 H 8.102266 21.075976 2.120161 N 7.630925 22.988489 8.084089 N 8.370378 23.298369 8.855752 Structure 48 TS, S=2: C 5.430043 19.101153 4.838239 C 4.639111 19.291129 3.605035 C 4.678949 20.602485 2.823168 C 5.953854 20.780341 2.004672 C 7.220503 21.195182 2.618567 N 7.369942 21.653586 3.803818 Fe 6.282275 21.991464 5.461339 O 7.612570 22.396887 6.607842 N 6.058224 20.005191 5.493349 C 4.174239 21.797112 3.662086 C 4.684845 23.220395 3.374007 N 5.564569 23.647841 4.484333 H 4.887435 18.453242 2.939090 H 3.081671 21.803604 3.581448 H 4.220622 21.565902 4.759778 H 3.599826 19.067567 3.902660 H 5.782521 21.493227 1.181186 H 6.157229 19.846300 1.461238 H 5.261375 23.248669 2.450044 H 3.852272 23.919622 3.264694 H 3.915745 20.463762 2.048733 H 8.313996 21.907529 4.090073 H 6.312407 24.267337 4.180399 H 5.041562 24.149451 5.203062 H 8.118203 21.145078 1.992351 H 6.539902 19.692455 6.335634 H 5.437798 18.082991 5.242375 N 7.766506 22.863175 8.049287 N 8.513014 23.147522 8.823943 Structure 49 TS, S=2: C 13.640612 8.890970 10.048002 C 14.865700 7.999129 9.695167 C 14.645046 6.496021 9.525388 C 14.270056 5.614929 10.644798 N 13.749784 5.979357 11.753036 Fe 13.112971 7.690252 12.610301 N 15.093093 8.050646 12.819204 C 16.074676 8.314085 12.035777 C 16.078053 8.356999 10.556215 O 12.490265 7.075400 14.177404 N 11.836994 7.743603 11.037548 C 12.270399 8.289831 9.966141 H 13.765113 9.342207 11.056584 H 13.670116 9.784968 9.414832 H 16.940413 7.752281 10.236660 H 16.405294 9.383278 10.317500 H 13.893153 6.310865 8.740224 H 15.560276 6.070368 9.091721 H 11.677019 8.330802 9.048552 H 14.423946 4.539431 10.502990 H 17.032062 8.576353 12.499952 H 15.295941 8.086553 13.818102 H 13.524941 5.257613 12.436366 H 10.903611 7.333391 11.064392 H 15.158805 8.308335 8.686380 N 11.740857 7.638336 15.392243 N 11.258542 7.375052 16.358172 Structure 50 TS, S=2: C 5.699342 19.118026 4.798992 C 4.725710 19.314552 3.650560 C 4.766255 20.583380 2.792010 C 6.024677 20.818722 1.950992 C 7.396169 20.828247 2.566589 O 7.436654 21.729318 3.706439 Fe 6.215878 22.023205 5.285659 O 7.592808 22.482143 6.358667 N 5.601268 20.134633 5.874377 C 4.152925 21.794158 3.557642 C 4.598520 23.246272 3.302261 N 5.322457 23.712491 4.504872 H 4.876924 18.455421 2.987795 H 3.071169 21.740325 3.390862 H 4.109006 21.609539 4.663309 H 3.704594 19.201348 4.036966 H 5.887607 21.727961 1.358152 H 6.057852 20.009736 1.211022 H 8.129315 21.193828 1.839492 H 7.713687 19.837074 2.902720 H 5.276321 23.311820 2.452086 H 3.741187 23.893876 3.101944 H 5.502981 18.135510 5.248226 H 6.739743 19.105452 4.472557 H 4.014933 20.386601 2.018260 H 6.280045 19.944621 6.612172 H 4.682789 20.095587 6.318424 H 8.346112 21.861708 4.007191 H 6.056462 24.391401 4.308872 H 4.696427 24.136250 5.189115 N 7.875893 23.100374 7.733455 N 8.673485 23.439013 8.429601 Structure 51 TS, S=2: C 14.082783 8.753216 9.234736 C 12.679448 9.084757 9.584527 N 12.202345 8.671859 10.696679 Fe 13.314691 7.658563 12.064837 N 13.891385 5.724530 11.719423 C 14.349225 5.339086 10.589142 C 14.581651 6.362601 9.536422 N 14.629165 7.713574 10.137637 C 15.986547 8.045567 10.611035 C 15.935623 8.782037 11.910290 O 14.920620 8.791779 12.599583 O 12.384721 7.315582 13.566561 H 14.658494 9.683739 9.339731 H 14.174038 8.468861 8.178771 H 16.551635 7.124800 10.821961 H 16.575284 8.589911 9.861332 H 13.732364 6.297634 8.841325 H 15.479533 6.142047 8.945004 H 12.096355 9.711293 8.901283 H 14.534435 4.283601 10.364817 H 16.844996 9.291794 12.270050 H 13.688599 5.011769 12.421106 H 11.248490 8.943723 10.936527 N 11.904904 8.073560 14.825059 N 11.424696 7.961408 15.820229 Structure 52 TS, S=2: C 15.432050 8.918229 12.100429 C 15.782559 7.964030 10.997499 N 14.589487 7.621215 10.177449 C 14.847784 6.371084 9.430083 C 14.482264 5.196804 10.257580 N 13.745836 5.381506 11.288692 Fe 13.007173 7.191105 11.806113 F 14.397390 8.304274 12.868939 O 11.648671 6.939637 12.955241 N 12.197771 8.662630 10.676703 C 12.806966 9.221340 9.698917 C 14.153835 8.745348 9.317980 H 14.856361 9.587618 9.381107 H 14.149829 8.463804 8.256802 H 16.158255 7.033610 11.432963 H 16.574659 8.388287 10.366891 H 14.217918 6.326403 8.529804 H 15.886885 6.307780 9.080658 H 12.355731 10.048409 9.140059 H 14.812875 4.197357 9.956660 H 16.276905 9.082288 12.774614 H 13.459068 4.564032 11.828208 H 11.268443 9.006654 10.920482 H 15.030958 9.877513 11.760768 N 11.410570 6.798899 14.481854 N 10.647703 6.668304 15.277468 Structure 53 TS, S=2: N 4.798197 23.401122 4.443057 C 3.881488 23.016509 3.530511 C 3.001494 23.927225 2.973552 C 3.060895 25.256325 3.386030 C 3.997475 25.635313 4.343102 C 4.858651 24.677982 4.851073 C 3.853914 21.549639 3.255355 N 5.201868 20.978089 3.408847 C 6.054276 21.251564 2.237096 C 7.500474 21.129437 2.639089 N 7.783993 21.995964 3.802111 C 7.994072 23.391913 3.387574 Fe 6.166244 22.048431 5.109818 O 6.805107 23.085658 6.503978 N 5.406735 20.402640 5.983397 C 5.334229 20.343356 7.323541 C 4.746130 19.266319 7.963649 C 4.214292 18.235564 7.195212 C 4.292740 18.306019 5.806542 C 4.903764 19.402762 5.225764 C 5.124574 19.550910 3.755276 C 8.959378 21.510279 4.540109 H 2.275341 23.600979 2.234399 H 2.378199 25.989284 2.963051 H 4.065657 26.660782 4.693838 H 5.615432 24.901993 5.596678 H 6.075525 19.077554 3.493408 H 3.888202 17.515154 5.181161 H 3.739052 17.381538 7.671627 H 4.704744 19.244264 9.048525 H 5.762803 21.185021 7.859024 H 3.445143 21.323475 2.264818 H 3.207901 21.070120 4.000553 H 4.344978 19.048813 3.172668 H 5.826715 22.268162 1.907823 H 5.813760 20.571642 1.411542 H 8.158327 21.391384 1.802718 H 7.741508 20.103896 2.927370 H 8.882642 23.455112 2.749252 H 7.127647 23.755236 2.833934 H 8.140143 24.003868 4.277722 H 9.833372 21.498476 3.878886 H 9.143236 22.173278 5.385204 H 8.769310 20.498531 4.905722 N 7.866531 23.130291 7.526009 N 8.149667 23.730742 8.431493 Structure 54 TS, S=2: N 7.514783 22.321325 3.485105 C 8.782941 22.611840 3.814081 C 9.809809 22.481324 2.894333 C 9.510261 22.035445 1.611023 C 8.190625 21.737409 1.278641 C 7.208612 21.897186 2.239362 C 5.749262 21.691793 1.990563 N 5.092644 21.284521 3.241691 C 3.662917 21.628051 3.259304 C 3.506496 23.087389 3.541366 C 2.440320 23.853268 3.106037 C 2.366482 25.187402 3.500316 C 3.361739 25.717220 4.315282 C 4.408385 24.901007 4.710080 N 4.471719 23.617320 4.324279 Fe 6.041413 22.471374 4.875149 O 6.993196 23.476637 6.095410 N 5.555272 20.730008 5.786972 C 5.552091 20.651586 7.126587 C 5.181836 19.485600 7.775345 C 4.803872 18.383891 7.014555 C 4.811635 18.474593 5.624406 C 5.200301 19.664342 5.036000 C 5.330184 19.868927 3.561197 H 1.676281 23.412367 2.472032 H 1.536599 25.807773 3.170717 H 3.334127 26.752031 4.643284 H 5.218881 25.246954 5.344613 H 6.357513 19.634104 3.258406 H 4.523696 17.629624 5.005345 H 4.502819 17.457891 7.498386 H 5.189726 19.448809 8.860593 H 5.858003 21.549111 7.655807 H 3.173513 21.334623 2.324497 H 3.200377 21.056780 4.072878 H 4.657337 19.216754 2.994248 H 5.303216 22.645069 1.683136 H 5.566228 20.964486 1.192440 H 10.298250 21.918114 0.871083 H 8.943278 22.953351 4.832347 H 10.826924 22.724932 3.186422 H 7.927389 21.389708 0.283690 N 6.920737 24.038586 7.451952 N 7.507750 24.732168 8.112655 Structure 55 TS, S=2: N 4.774670 23.280655 4.471283 C 3.827808 22.990415 3.552546 C 2.900073 23.937936 3.157600 C 2.935903 25.201623 3.739747 C 3.904364 25.482703 4.698939 C 4.815382 24.500007 5.039821 C 3.822746 21.580317 3.080662 N 5.175449 21.004609 3.162788 C 5.991561 21.472871 2.021293 C 7.448914 21.223519 2.300225 N 7.847097 21.955759 3.513825 C 8.250265 23.333383 3.219607 Fe 6.223758 21.986156 4.875563 O 7.185959 22.993970 6.105520 N 7.002620 20.213689 5.385917 C 6.416015 19.284712 6.151763 C 7.089928 18.141510 6.544367 C 8.402639 17.962124 6.119000 C 9.004525 18.940327 5.334659 C 8.281859 20.073801 4.996327 C 8.874985 21.240146 4.272630 C 5.068312 19.539945 3.154511 H 2.153722 23.684274 2.410237 H 2.212641 25.958922 3.446975 H 3.960991 26.454388 5.180425 H 5.599781 24.653242 5.774055 H 6.056341 19.087303 3.190101 H 10.032503 18.836685 4.998711 H 8.956318 17.070368 6.402044 H 6.590218 17.409255 7.171426 H 5.389917 19.474214 6.456402 H 3.423275 21.491517 2.064331 H 3.167592 20.995644 3.737347 H 4.550171 19.209802 2.247204 H 5.803956 22.543171 1.897815 H 5.674989 20.968266 1.100984 H 8.065536 21.531850 1.449024 H 7.630764 20.161139 2.470915 H 9.165037 23.339203 2.615363 H 7.456550 23.835403 2.663475 H 8.421862 23.861604 4.157742 H 9.699215 20.929844 3.620733 H 9.274948 21.933704 5.020485 H 4.502574 19.213533 4.027395 N 7.567773 22.728014 7.523153 N 8.200911 22.037806 8.137559 Structure 56 TS, S=0 (S=1 state did not converge so lowest energy converged spin is provided): C 5.602096 -0.170280 1.215088 C 5.619549 -0.174014 -0.176909 C 4.480899 -0.542741 -0.879697 C 3.311828 -0.907065 -0.203952 C 3.310887 -0.918349 1.191366 C 4.448829 -0.547267 1.896417 C 2.115898 -1.290965 -1.000816 N 1.097410 -0.191768 -1.239629 C 1.771712 1.112654 -1.242767 C 0.850380 2.229017 -0.950725 C 1.134157 3.547691 -1.282148 C 0.302636 4.556280 -0.816820 C -0.784028 4.215746 -0.016170 C -1.021108 2.881431 0.257034 N -0.234828 1.906233 -0.224451 Fe -0.502403 0.004114 0.020105 N -0.750132 -1.926879 0.074198 C -0.203340 -2.725220 1.006818 C -0.337902 -4.100339 0.959141 C -1.052791 -4.673408 -0.088072 C -1.637242 -3.840208 -1.032675 C -1.480338 -2.466852 -0.913906 C -2.173173 -1.503057 -1.811239 N -1.676660 -0.125136 -1.649499 C -0.795466 0.272065 -2.747095 C 0.490088 -0.478218 -2.558146 N -2.215297 0.229583 0.847426 C -2.456381 0.056960 2.154195 C -3.723336 0.238019 2.685167 C -4.767393 0.597752 1.840705 C -4.508237 0.767862 0.483894 C -3.219267 0.582643 0.015503 C -2.794773 0.785607 -1.400759 O 0.505327 -0.039373 1.500083 H -3.620573 0.625952 -2.102898 H -5.297686 1.044279 -0.209388 H -5.771909 0.740441 2.230245 H -3.880506 0.094947 3.750115 H -1.597201 -0.212981 2.758448 H -1.239360 0.045698 -3.724587 H -0.639347 1.349768 -2.688500 H -2.437468 1.810401 -1.534973 H -2.101856 -1.813070 -2.858794 H -3.237261 -1.517661 -1.553790 H -1.161414 -5.752158 -0.162859 H 0.354227 -2.215301 1.783236 H 0.122902 -4.708898 1.731404 H -2.222549 -4.245428 -1.853527 H 0.507404 5.595477 -1.060894 H -1.853675 2.572471 0.875362 H -1.444275 4.972760 0.395856 H 2.010734 3.772575 -1.882587 H 2.507530 1.078298 -0.428894 H 2.333542 1.265916 -2.169074 H 2.453685 -1.610187 -1.992109 H 1.573024 -2.119474 -0.551857 H 4.499748 -0.557792 -1.967923 H 2.414999 -1.204634 1.727462 H 6.524382 0.099674 -0.713283 H 4.439293 -0.560684 2.983282 H 6.493394 0.113026 1.769098 H 1.206927 -0.248990 -3.354111 H 0.297675 -1.553668 -2.591092 N 0.950673 1.207101 2.301380 N 1.811742 1.516979 2.943809 Structure 57 TS, S=0: C -2.201616 1.787861 1.184239 N -1.431385 1.335185 0.185541 C -1.667265 1.725008 -1.080847 C -2.709577 2.585695 -1.384410 C -3.514113 3.063388 -0.355912 C -3.249345 2.662349 0.948680 Fe -0.032858 0.002142 0.388741 O -0.149833 0.001689 2.182118 C -0.687596 1.232539 -2.094357 N -0.034843 0.002395 -1.628252 C -0.693033 -1.224456 -2.095518 C -1.669704 -1.718949 -1.079983 N -1.433566 -1.328268 0.185975 C -2.201407 -1.783332 1.185417 C -3.246605 -2.661141 0.951260 C -3.511422 -3.063310 -0.353064 C -2.709557 -2.583076 -1.382427 N 1.329313 -1.329585 0.142049 C 1.680597 -2.306006 0.983764 C 2.677874 -3.210581 0.645661 C 3.309525 -3.098802 -0.588007 C 2.934695 -2.074587 -1.456713 C 1.940119 -1.205222 -1.052865 C 1.438814 -0.000980 -1.803723 C 1.945956 1.200427 -1.052159 N 1.334856 1.327815 0.142385 C 1.690916 2.302286 0.984500 C 2.693289 3.201429 0.647329 C 3.325268 3.086483 -0.585890 C 2.945485 2.064505 -1.455102 H 1.154891 -2.332197 1.932503 H 2.952247 -3.990195 1.350096 H 4.088322 -3.800643 -0.874625 H 3.405451 -1.956063 -2.428380 H 1.751407 -0.001550 -2.852194 H 3.416186 1.943752 -2.426521 H 4.108030 3.784153 -0.871878 H 2.971299 3.979451 1.352099 H 1.164393 2.331169 1.932713 H -1.949006 -1.419828 2.175800 H -3.845756 -3.013256 1.785642 H -4.332879 -3.741616 -0.568247 H -2.882897 -2.878507 -2.413445 H -2.882771 2.880551 -2.415619 H -4.337662 3.738817 -0.572128 H -3.850384 3.012611 1.782496 H -1.169427 -1.069583 -3.067880 H 0.076079 -1.992026 -2.232561 H -1.159772 1.082642 -3.069534 H 0.084414 1.998449 -2.224199 H -1.948730 1.424784 2.174632 N 1.021325 0.001867 3.203240 N 1.230264 -0.000736 4.298746 Structure 58 TS, S=0: N -0.917636 -1.254248 0.305514 C -1.629377 -1.296756 -0.840963 C -2.639906 -2.217345 -1.037573 C -2.943372 -3.099434 -0.001258 C -2.250942 -2.998317 1.200827 C -1.237232 -2.058823 1.325146 C -1.275444 -0.141602 -1.736841 C -1.750174 1.068281 -0.970153 C -2.883432 1.813064 -1.230157 C -3.233674 2.820628 -0.332541 C -2.449056 3.025725 0.797152 C -1.319258 2.244173 0.992518 N -0.972198 1.301855 0.108781 Fe 0.484875 0.058656 0.219733 N 1.971427 1.338639 -0.271025 C 1.870258 2.628267 0.422253 N 1.870007 -1.394201 -0.091600 C 2.044266 -2.301491 1.051246 N 0.196634 -0.044031 -1.772798 C 0.665749 1.224246 -2.347566 C 2.002108 1.550523 -1.741863 O 0.932127 0.111286 1.964737 C 1.360221 -2.155029 -1.248644 C 0.888560 -1.216410 -2.338222 C 3.174110 -0.752924 -0.394658 C 3.190864 0.635098 0.170879 H -3.482246 1.608103 -2.112823 H -4.117283 3.428215 -0.509436 H -2.706398 3.782742 1.532110 H -0.678589 2.343993 1.861228 H 1.735601 -0.843040 -2.915400 H -1.730062 -0.218592 -2.728926 H 0.239661 -1.748367 -3.040798 H -0.062254 1.995568 -2.095267 H 0.725946 1.166967 -3.440476 H -3.187694 -2.237047 -1.975330 H -3.728777 -3.840378 -0.125351 H -2.491311 -3.637886 2.045069 H -0.670625 -1.917291 2.239329 H 2.781621 0.921348 -2.169863 H 2.280437 2.584910 -1.960714 H 2.138968 -2.824273 -1.633805 H 0.541694 -2.776455 -0.888945 H 3.163441 0.608831 1.261566 H 4.086801 1.182194 -0.146868 H 3.988734 -1.348963 0.024704 H 3.314206 -0.747738 -1.475711 H 1.757491 2.444385 1.490172 H 2.775694 3.217968 0.241175 H 1.006942 3.174718 0.044886 H 2.373721 -1.726595 1.915515 H 1.099340 -2.788146 1.279845 H 2.785596 -3.067393 0.798726 N 0.091515 0.487267 3.203949 N 0.115959 0.452662 4.319598 Structure 59 TS, S=2: C 1.149859 -1.932111 -0.366997 C 2.367961 -1.075346 -0.107480 N 1.922402 0.219471 0.484018 Fe 0.131544 0.002873 1.573238 O -1.515036 -0.219571 0.415623 C -2.268257 0.974827 0.115387 C -1.220365 2.033491 -0.140614 N -0.129261 1.964357 0.869406 C 1.155170 2.494870 0.347201 C 1.837363 1.387896 -0.425657 N 0.333129 -1.930826 0.870140 C -1.034626 -2.486943 0.733668 C -1.919338 -1.525598 -0.034967 O 0.319443 0.020666 3.382675 H 0.540821 -1.506580 -1.169089 H 1.426617 -2.951295 -0.657394 H -1.418835 -2.616133 1.749370 H -1.011764 -3.466841 0.242396 H 3.028040 -1.555590 0.620332 H 2.937813 -0.896194 -1.023473 H -2.972274 -1.699658 0.206530 H -1.784112 -1.576041 -1.120866 H 2.840168 1.682407 -0.753846 H 1.265340 1.087835 -1.307495 H -2.907934 1.194791 0.976555 H -2.888992 0.818745 -0.771559 H -0.767366 1.860489 -1.119206 H -1.666152 3.034275 -0.148125 H 1.764679 2.789935 1.206552 H 0.994582 3.378652 -0.278640 H 2.549992 0.462033 1.251025 H -0.397867 2.480231 1.706000 H 0.822407 -2.437462 1.606985 N 0.412291 0.873973 4.544642 N 0.431902 0.822638 5.665318 Structure 60 TS, S=2: C 1.481430 -2.025619 0.055027 C 2.545281 -0.956809 0.296864 N 1.931718 0.331846 0.711348 Fe -0.000723 0.013921 1.451473 O -1.914646 -0.237541 0.828631 C -2.504207 1.050434 0.517581 C -1.523309 1.874384 -0.274568 O -0.306718 1.838781 0.504231 C 0.901834 2.425947 -0.045299 C 1.821944 1.293351 -0.417162 O 0.244398 -1.345303 -0.225147 C -0.926007 -2.182348 -0.123431 C -2.091517 -1.243467 -0.205456 O 0.509140 -0.943426 2.898570 H 1.739643 -2.656922 -0.800833 H 1.343243 -2.645220 0.945467 H -0.899305 -2.723331 0.829036 H -0.945497 -2.893399 -0.956805 H 3.218587 -1.295213 1.086912 H 3.137771 -0.768801 -0.602638 H -3.034150 -1.767303 -0.017143 H -2.126530 -0.747454 -1.180136 H 2.817477 1.665442 -0.688558 H 1.421117 0.737698 -1.267928 H -2.722239 1.511884 1.485262 H -3.441664 0.905976 -0.027303 H -1.324468 1.461808 -1.269754 H -1.868257 2.910391 -0.361515 H 1.309714 3.068299 0.741671 H 0.656786 3.041447 -0.914284 H 2.479821 0.736071 1.471171 N -0.021394 -1.103823 4.298208 N 0.161874 -1.635434 5.260621 Structure 61 TS, S=2: C 1.472264 -2.114965 0.159569 C 2.406113 -0.975149 -0.176088 N 1.965830 0.286813 0.490841 Fe 0.012721 0.074625 1.022880 N -1.965174 -0.162217 0.669092 C -2.466805 0.998086 -0.123083 C -1.522224 2.168698 0.014674 O -0.219657 1.623800 -0.331819 C 0.953146 2.450915 -0.099275 C 2.119987 1.520762 -0.333208 O 0.158637 -1.619201 -0.174661 C -0.975246 -2.394250 0.268968 C -2.167182 -1.496674 0.029102 O 0.011258 0.109018 2.849210 H 1.699264 -2.991017 -0.456881 H 1.498280 -2.385416 1.220453 H -0.846067 -2.653640 1.325062 H -1.053253 -3.304723 -0.334326 H 3.432030 -1.221719 0.113590 H 2.385011 -0.797550 -1.253165 H -3.081978 -1.965083 0.404573 H -2.281019 -1.328370 -1.043641 H 3.064537 2.025143 -0.105216 H 2.135355 1.219962 -1.382545 H -3.475574 1.279607 0.195790 H -2.510036 0.692065 -1.170118 H -1.777461 2.973558 -0.682063 H -1.488776 2.572827 1.035795 H 0.922143 2.848418 0.924514 H 0.957151 3.284828 -0.808480 H 2.459617 0.389561 1.375911 H -2.388030 -0.166130 1.595866 N 0.848828 0.209789 4.039076 N 0.792005 0.247063 5.156742 Structure 62 TS, S=2: C -0.116296 -0.251673 -0.198369 N 0.275257 -0.297718 1.224807 C -0.449558 0.749506 1.990192 C -1.948526 0.597476 2.036457 C -2.418996 -0.528608 2.919081 N -2.073048 -1.875526 2.423871 C -2.331392 -2.876018 3.494979 C -1.380262 -2.701487 4.651421 O -0.107991 -2.534875 4.014996 C 1.101886 -2.437207 4.776420 C 2.180396 -2.788022 3.784303 N 1.967803 -2.116047 2.478106 C 2.753908 -2.831413 1.457740 Fe -0.067511 -2.224739 1.953669 O -0.015558 -3.678710 0.841480 C 2.322028 -0.684683 2.527957 C 1.743045 -0.020389 1.313131 C -2.905887 -2.231757 1.263750 H -2.614157 -3.216149 0.901143 H -3.960255 -2.233789 1.560919 H -2.763761 -1.506784 0.466697 H 0.094113 0.750527 -0.586599 H 0.451093 -1.001008 -0.745795 H -1.173651 -0.470369 -0.304773 H 1.905236 1.061134 1.332867 H 2.204071 -0.406476 0.405366 H 2.599375 -2.384345 0.479042 H 3.815893 -2.792476 1.723632 H 2.415740 -3.865920 1.414614 H 1.907803 -0.258888 3.445488 H 3.409989 -0.556488 2.562893 H 3.173314 -2.539683 4.176919 H 2.147505 -3.862278 3.590862 H -1.365485 -3.601375 5.275155 H -1.593447 -1.833661 5.283928 H -3.371168 -2.796890 3.833213 H -2.189997 -3.863910 3.048643 H -1.970002 -0.407552 3.907456 H -3.507507 -0.486362 3.046565 H -2.341334 1.524690 2.468283 H -2.378776 0.542160 1.035426 H -0.038487 0.760515 3.005523 H -0.188998 1.707461 1.524055 H 1.182308 -1.426575 5.192609 H 1.090612 -3.159567 5.598595 N -0.723134 -4.304856 -0.260204 N -0.594605 -5.147202 -0.992483 Structure 63 TS, S=2: C -0.275975 -0.604948 -0.216842 N 0.211899 -0.515552 1.167456 C -0.370272 0.652587 1.866268 C -1.863056 0.594707 2.079868 C -2.325035 -0.477043 3.036611 N -2.099198 -1.861597 2.568547 C -2.513886 -2.820629 3.626175 C -1.478919 -2.874678 4.707471 N -0.178943 -3.145883 4.062092 C -0.011778 -4.592520 3.843234 Fe -0.159230 -2.347033 2.105126 O 0.064183 -3.636461 0.790229 N 1.841488 -2.093684 2.677607 C 2.190129 -2.634768 4.009871 C 0.941247 -2.586382 4.848218 C 2.320918 -0.735701 2.397982 C 1.688394 -0.344482 1.094949 C -2.925164 -2.157834 1.388213 H 0.085382 -5.094456 4.811708 H -0.878437 -4.978091 3.310653 H 0.864227 -4.784960 3.228908 H -2.643227 -3.134074 0.996661 H -3.980860 -2.157967 1.680972 H -2.780738 -1.409769 0.617200 H 0.101240 0.250391 -0.788104 H 0.078805 -1.536616 -0.655624 H -1.359422 -0.590145 -0.245492 H 1.933234 0.684158 0.810704 H 2.049183 -1.005365 0.301815 H 2.022570 -0.084488 3.224458 H 3.414497 -0.703115 2.332084 H 2.992096 -2.049197 4.467603 H 2.555601 -3.655835 3.893125 H -1.714996 -3.651719 5.442087 H -1.407253 -1.928466 5.248620 H -3.495857 -2.538701 4.021929 H -2.616919 -3.794916 3.146069 H -1.805248 -0.355592 3.993670 H -3.396402 -0.360646 3.243209 H -2.151389 1.554615 2.522680 H -2.401379 0.546923 1.131962 H 0.133531 0.745899 2.836141 H -0.110307 1.550596 1.291511 H 0.688206 -1.546629 5.089005 H 1.057260 -3.122848 5.797199 H 2.191826 -2.713794 1.951485 N -0.451440 -4.897933 0.438637 N -0.335539 -5.685368 -0.362350 Structure 64 TS, S=2: C 0.881028 2.678928 0.813850 N 0.666399 1.869957 -0.394149 C 1.909106 1.772928 -1.198015 C 3.048089 1.011334 -0.565079 C 2.840245 -0.479068 -0.443082 N 1.802090 -0.882115 0.530669 C 1.609439 -2.356934 0.478753 C 0.767554 -2.731587 -0.706174 N -0.491816 -1.953452 -0.643583 C -1.461024 -2.619876 0.241169 Fe -0.098326 -0.020725 0.205166 O -0.784961 -0.035431 1.914185 N -1.669873 0.482983 -1.148281 C -2.150953 -0.699080 -1.911862 C -1.052242 -1.724274 -1.996961 C -1.119016 1.517855 -2.049219 C -0.372172 2.533913 -1.230243 C -2.769556 1.021047 -0.331092 C 2.220589 -0.541720 1.899373 H -1.776664 -3.565154 -0.212784 H -0.995035 -2.807487 1.206303 H -2.320650 -1.976509 0.408487 H 1.418360 -0.799607 2.588779 H 3.129921 -1.100129 2.148266 H 2.424796 0.520957 1.982414 H 1.140588 3.704445 0.528278 H -0.030562 2.673339 1.410332 H 1.687377 2.261651 1.409195 H 0.094562 3.286376 -1.874414 H -1.052356 3.059932 -0.561555 H -2.422947 1.858962 0.268275 H -3.588172 1.341020 -0.985025 H -3.115180 0.245564 0.350211 H -0.457713 1.022374 -2.767773 H -1.925652 1.993331 -2.619892 H -2.483009 -0.398777 -2.910719 H -3.017548 -1.105610 -1.391417 H 0.552062 -3.805205 -0.712547 H 1.270145 -2.493957 -1.646542 H 2.582448 -2.859934 0.452518 H 1.111430 -2.644115 1.405864 H 2.564701 -0.888832 -1.420466 H 3.779476 -0.963001 -0.146908 H 3.912747 1.150725 -1.223820 H 3.344404 1.454495 0.387042 H 1.645130 1.310881 -2.156811 H 2.233081 2.797666 -1.420568 H -0.234260 -1.365896 -2.633040 H -1.412704 -2.664963 -2.429552 N -1.774938 0.620483 2.718911 N -2.150309 0.616280 3.780942