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-0.6742889340384683 H -1.30281976564864 2.563141844102719 0.2162575550958967 C 1.391450713582503 3.99709318560523 -1.293257377738423 H 3.073243626515235 2.850350220080952 -2.023657009543072 H -0.464477553710853 4.812063112066713 -0.4995575099740864 H 1.792591656789302 4.957463147688194 -1.618911645701946 H -2.779967731015307 -0.1872502293216259 -0.4073204043267868 55 Ir-NHAc-MCH Ir -0.6679653653377509 0.2101279791679561 -0.1691358363800634 N 0.1520315454610006 -0.4391386900193814 1.645331598430549 C -0.5660534525029853 -0.5391072067334706 2.78569496250689 C 1.477335485671429 -0.7881271223966202 1.642250819430349 C 2.140527016040807 -0.552610621900114 0.3647054285374926 C 1.31990091919787 0.05582879749462181 -0.6317890910254037 C 1.934232731813888 0.3931785647826055 -1.853719751930747 H 1.3559916108763 0.9041003295890168 -2.62652541631332 C 3.279689467281031 0.09756491072216231 -2.096917769470916 H 3.726159598820209 0.3657498855104497 -3.056992393693409 C 4.056318878339409 -0.5370199662005791 -1.118524055576411 H 5.103715682552108 -0.7719428094526296 -1.314574937864466 C 3.489780394726356 -0.8528195241045192 0.1150269731234255 H 4.102485687016319 -1.33187700722335 0.8814765832394172 C -2.792389258903727 -0.638819556270923 -0.1093424803482202 C -3.675894466343796 -0.9420608177315255 1.056985741486012 C -2.790054393689549 0.5458369728070026 -0.8964910203684335 C -3.610331193498052 1.769587079229284 -0.6519525536386593 C -1.851944762436651 0.3821288967376665 -2.008424885199342 C -1.695803785881711 1.321278334963599 -3.161557076577729 C -1.317609052384643 -0.9640748653107878 -1.915964723359521 C -0.4610719839511431 -1.643306722121195 -2.931161874799686 C -1.833689426193932 -1.569752261360224 -0.712658284483717 C -1.587673832091739 -2.969965654908902 -0.2526872022250838 O 1.667326193597882 2.767572645590355 0.363467780633917 N -0.5394311920050631 2.159948827736435 0.5919720461100713 C 0.4161122546098618 3.027989584354192 0.7426621079138068 C 0.221991185727754 4.383646367010418 1.336263920779417 H -0.8204665015369436 4.545196430020575 1.629929517341434 H 0.8714158295539477 4.493206498146137 2.216499874913884 H 0.5217939057970311 5.148008233276339 0.6051355521485244 H 1.679519223566766 1.857512305485196 -0.05684767245458965 H 0.1400426016059119 -0.9280709851029009 -3.504102858460465 H -1.106877888881497 -2.184226213603772 -3.640810341341583 H 0.2189045224372519 -2.369276670828472 -2.469123438016934 H -2.378230753281665 -3.636288618535094 -0.6332334125181976 H -1.593260061871829 -3.040947908622849 0.8430886069536373 H -0.6237259612999154 -3.34737168644547 -0.6152312638454599 H -0.7306299404398291 1.182053998980537 -3.665126491817222 H -1.761602998032776 2.368623284754129 -2.840214632393531 H -2.488267760292884 1.14841757700646 -3.907493319275335 H -3.201036708571351 -1.642026654279887 1.756552440698897 H -4.607164231271089 -1.41694360538822 0.708388448337975 H -3.955600396586905 -0.03494177035287817 1.608460928131365 H -3.080737440996761 2.679555569172859 -0.9642762313729223 H -3.894813169964535 1.869191492644353 0.4038227929851249 H -4.539738894710582 1.718919706040035 -1.240815351199212 C 2.07549590479974 -1.280731888543668 2.810402995041431 C 1.326757351965058 -1.407989909291932 3.974603240963881 H 3.13021926526112 -1.554106999756214 2.799510118258217 C -0.01848778079286384 -1.02346390764429 3.965714722601572 H 1.787245270875891 -1.793438702900878 4.885332535920294 H -1.605358167022046 -0.2187845268681715 2.726608594885778 H -0.6402223813788774 -1.091793004405974 4.858095527492512 H -1.433549157295839 2.525809949818507 0.9270257257867097 26 Cp*Co2+ Co 0.047249 -0.297613 0.421014 H 2.628020 0.464243 2.509581 H 1.684063 0.506426 4.008568 H 1.414941 1.761204 2.785176 H 2.040622 -3.059636 1.061767 H 2.276826 -2.644165 2.776519 H 2.890014 -1.550274 1.532004 H -3.036558 -1.573865 0.224298 H -3.333650 0.012206 1.011512 H -3.471799 -1.498846 1.937035 H -2.337186 1.683622 1.963090 H -0.705906 2.322507 2.354254 H -1.653127 1.488528 3.592515 H -1.499742 -3.186346 -0.121366 C 0.582812 -0.172906 2.363586 C 1.637857 0.696204 2.919287 C -0.811199 0.186791 2.182509 C -1.409072 1.494868 2.513342 C -1.486912 -0.936996 1.562793 C -2.900287 -0.985630 1.140782 C -0.509627 -1.991021 1.357338 C -0.774713 -3.284244 0.697251 C 0.770545 -1.516421 1.849015 C 2.060998 -2.228719 1.774609 H -1.233085 -3.956776 1.446273 H 0.138736 -3.763328 0.329811 21 2-phpyH H -3.053442 -3.346579 -1.477463 H -4.417667 -1.553292 -2.621606 H 1.241634 -0.649278 -4.318304 N -0.522502 -1.456668 -2.715560 C -1.183672 -2.441018 -2.085052 C -1.251587 -0.485950 -3.316295 C -0.494189 0.588364 -4.007223 C 0.808591 0.339224 -4.476055 C 1.530549 1.334432 -5.135722 H -3.223002 0.273050 -3.825022 H 2.537429 1.121551 -5.500870 C 0.967142 2.600598 -5.332172 H 1.533372 3.380508 -5.845509 C -0.324411 2.862473 -4.862413 H -0.766924 3.851216 -4.999918 C -1.050013 1.865308 -4.207199 H -2.047460 2.093052 -3.827174 C -2.658506 -0.500484 -3.303340 C -2.576342 -2.522112 -2.009683 H -0.562484 -3.206813 -1.610071 C -3.326291 -1.526680 -2.639123 47 EA-pi Co 0.042207 -0.237710 0.365938 N -0.380469 1.349866 -0.616693 C -1.369425 2.266246 -0.576043 C 0.775833 1.613037 -1.290324 C 1.672140 0.441446 -1.289204 C 1.063974 -0.853622 -1.372173 C 1.869343 -2.010320 -1.425262 H 1.399050 -2.986539 -1.546587 C 3.249175 -1.891472 -1.354788 H 3.877059 -2.781979 -1.394409 C 3.844297 -0.619858 -1.239817 H 4.930556 -0.539064 -1.178854 C 3.072330 0.537523 -1.204709 H 3.546663 1.515361 -1.115282 C 0.649981 -0.090599 2.287703 C 1.731927 0.804328 2.758162 C -0.753258 0.250776 2.204295 C -1.353071 1.530829 2.656916 C -1.431284 -0.868013 1.616431 C -2.871636 -0.964969 1.279981 C -0.452413 -1.937372 1.415283 C -0.773214 -3.269477 0.848142 C 0.820258 -1.465189 1.850028 C 2.100369 -2.216064 1.892439 C 1.004886 2.850075 -1.889128 C -1.221058 3.498023 -1.199473 H -2.280166 1.992214 -0.046682 C -0.014962 3.800061 -1.843485 H 1.945383 3.047019 -2.403221 H -2.043644 4.212125 -1.174655 H 0.120393 4.769756 -2.323585 H 0.010401 -0.929384 -1.701337 H -3.031943 -1.478474 0.323087 H -3.361881 0.014208 1.251870 H -3.375700 -1.568291 2.054474 H -2.358648 1.689360 2.253449 H -0.722725 2.395254 2.412447 H -1.441682 1.497060 3.755380 H -1.468081 -3.196422 0.000655 H -1.281600 -3.866145 1.624654 H 0.122616 -3.817061 0.538249 H 2.695580 0.564421 2.293519 H 1.852453 0.662518 3.847087 H 1.494934 1.861900 2.593625 H 2.058435 -3.142389 1.311618 H 2.311595 -2.480874 2.941267 H 2.945348 -1.611665 1.537702 68 EA-pre-TS Co -0.112142 -0.279888 0.418110 N -0.620658 1.248391 -0.619176 C -1.654416 2.112953 -0.602996 C 0.515198 1.541542 -1.317290 C 1.458296 0.408967 -1.304271 C 0.890113 -0.908184 -1.283690 C 1.738582 -2.034332 -1.345122 H 1.300556 -3.032539 -1.391514 C 3.114432 -1.865413 -1.381986 H 3.772315 -2.733681 -1.431881 C 3.667509 -0.569365 -1.362815 H 4.751470 -0.447917 -1.385833 C 2.855929 0.559974 -1.321205 H 3.299342 1.556452 -1.310302 C 0.605483 0.048022 2.278266 C 1.669791 1.022990 2.610601 C -0.814753 0.312372 2.268117 C -1.458921 1.590457 2.663853 C -1.470977 -0.881483 1.821119 C -2.933358 -1.062838 1.652112 C -0.452831 -1.913964 1.626165 C -0.728671 -3.304562 1.186934 C 0.818814 -1.348422 1.933176 C 2.138468 -2.029641 1.941885 C 0.679509 2.770996 -1.950933 C -1.572160 3.330113 -1.268149 H -2.545619 1.813477 -0.053265 C -0.383885 3.672061 -1.924919 H 1.602914 2.995906 -2.483355 H -2.428933 4.003058 -1.261648 H -0.298376 4.632138 -2.434860 H -0.182212 -1.036492 -1.615080 H -3.173181 -1.886929 0.972165 H -3.430250 -0.148383 1.304376 H -3.370002 -1.310363 2.635368 H -2.488386 1.671179 2.297746 H -0.884909 2.465582 2.334192 H -1.499800 1.627157 3.765228 H -1.488493 -3.343783 0.395356 H -1.131138 -3.872896 2.042386 H 0.175398 -3.816207 0.840442 H 2.605698 0.806507 2.080765 H 1.884740 0.947146 3.691744 H 1.362558 2.056542 2.411253 H 2.110276 -2.997434 1.431351 H 2.431008 -2.205582 2.989932 H 2.924015 -1.411462 1.487504 N -1.930141 -1.066507 -2.654679 C -2.980956 -1.571380 -1.988768 C -2.151267 -0.063468 -3.540271 C -0.970242 0.455327 -4.270383 C 0.167402 -0.356846 -4.434111 C 1.302452 0.129064 -5.082508 H 2.175733 -0.515378 -5.201189 C 1.316998 1.432237 -5.591328 H 2.204599 1.813200 -6.099694 C 0.183378 2.240791 -5.455475 H 0.185915 3.258034 -5.851590 C -0.950208 1.757611 -4.800984 H -1.813533 2.413428 -4.677840 C -3.442559 0.451384 -3.753462 C -4.288301 -1.107849 -2.131365 H -2.762379 -2.399679 -1.308095 C -4.516769 -0.067520 -3.035526 H -3.605557 1.237279 -4.490714 H -5.100397 -1.556728 -1.558392 H -5.523323 0.323737 -3.191908 H 0.143971 -1.379553 -4.057321 68 EA-TS-CH Co 0.067660 -0.258631 0.568560 N -0.363486 1.346228 -0.396626 C -1.331254 2.278572 -0.296991 C 0.731318 1.572264 -1.182406 C 1.578717 0.373834 -1.280148 C 0.900801 -0.884000 -1.094722 C 1.634395 -2.073485 -1.308718 H 1.129718 -3.039022 -1.230911 C 2.981263 -2.028002 -1.642364 H 3.536393 -2.952562 -1.808788 C 3.640122 -0.787677 -1.755326 H 4.704034 -0.763495 -1.996590 C 2.951252 0.407559 -1.578955 H 3.470052 1.361866 -1.683352 C 0.834535 0.045304 2.427826 C 1.915954 1.010579 2.746514 C -0.573187 0.302669 2.478847 C -1.215354 1.563813 2.937320 C -1.246998 -0.879907 2.013755 C -2.720969 -1.039879 1.909880 C -0.243710 -1.910728 1.763515 C -0.521742 -3.320190 1.377465 C 1.036993 -1.341852 2.020640 C 2.361609 -2.013037 1.939961 C 0.914048 2.791178 -1.833433 C -1.228490 3.493086 -0.966759 H -2.192064 2.035720 0.324350 C -0.082364 3.760101 -1.723379 H 1.802089 2.958507 -2.442190 H -2.037636 4.218355 -0.886929 H 0.022276 4.713705 -2.241998 H -0.333394 -0.896269 -1.650790 H -3.005499 -1.943678 1.361108 H -3.200474 -0.169207 1.441621 H -3.140761 -1.126593 2.926406 H -2.255190 1.647558 2.601033 H -0.659138 2.454445 2.618117 H -1.228547 1.568017 4.039476 H -1.444480 -3.423555 0.794251 H -0.651330 -3.918270 2.294745 H 0.305884 -3.764460 0.812864 H 2.821584 0.819566 2.156855 H 2.190680 0.897372 3.809801 H 1.597369 2.049375 2.598159 H 2.305740 -2.975165 1.420836 H 2.727662 -2.197344 2.962975 H 3.108801 -1.383989 1.437101 N -1.524430 -0.880057 -2.352671 C -2.511879 -1.463733 -1.655051 C -1.797881 -0.096956 -3.425927 C -0.667039 0.485929 -4.171818 C 0.537351 -0.226989 -4.312745 C 1.609149 0.331670 -5.007640 H 2.536800 -0.233275 -5.114352 C 1.491111 1.604541 -5.574814 H 2.330786 2.040657 -6.118771 C 0.290925 2.313868 -5.452063 H 0.193859 3.307331 -5.892958 C -0.783442 1.759001 -4.758219 H -1.706619 2.330032 -4.645837 C -3.136191 0.117947 -3.794773 C -3.850280 -1.303460 -1.982595 H -2.190115 -2.067283 -0.804273 C -4.162275 -0.482584 -3.071985 H -3.358970 0.736252 -4.663917 H -4.624093 -1.803120 -1.400571 H -5.201397 -0.322060 -3.362336 H 0.622687 -1.232425 -3.899261 68 EA-MCH Co 0.360251 -0.191331 0.799353 N 0.483456 1.405554 -0.295673 C -0.319912 2.488258 -0.228720 C 1.566898 1.423234 -1.138513 C 2.226208 0.117820 -1.240753 C 1.659949 -0.895321 -0.414663 C 2.126169 -2.207352 -0.588398 H 1.714408 -3.026952 0.003058 C 3.132556 -2.504516 -1.519819 H 3.468308 -3.535881 -1.643636 C 3.717232 -1.483180 -2.275128 H 4.517983 -1.711171 -2.980086 C 3.263916 -0.167874 -2.138408 H 3.709099 0.620957 -2.747553 C 0.831314 0.156420 2.718828 C 1.961652 1.005585 3.171238 C -0.544723 0.581630 2.568315 C -1.073068 1.929270 2.929250 C -1.268902 -0.524414 2.061450 C -2.694531 -0.544434 1.633185 C -0.374171 -1.686120 1.999121 C -0.798997 -3.067167 1.636329 C 0.911165 -1.273821 2.443666 C 2.111321 -2.120363 2.693757 C 1.896139 2.578282 -1.847372 C -0.062647 3.650933 -0.947115 H -1.187379 2.410427 0.422944 C 1.079954 3.704101 -1.746781 H 2.778553 2.589964 -2.485204 H -0.743883 4.496884 -0.862765 H 1.327742 4.611211 -2.299168 H -2.826508 -1.116734 0.703456 H -3.096755 0.464476 1.485147 H -3.308031 -1.044686 2.400925 H -2.039446 2.140396 2.454766 H -0.369924 2.734177 2.678837 H -1.232260 1.967775 4.018806 H -1.600265 -3.066702 0.886611 H -1.200734 -3.569489 2.531940 H 0.034398 -3.678272 1.269437 H 2.918977 0.655823 2.764981 H 2.032509 0.953989 4.272173 H 1.817431 2.058825 2.900855 H 2.031598 -3.104673 2.219874 H 2.207144 -2.281265 3.779674 H 3.033388 -1.637166 2.347446 H 0.421122 -1.301304 -2.509389 N -0.596818 -1.390062 -2.615271 C -1.193167 -2.436849 -1.997965 C -1.265546 -0.419501 -3.300217 C -0.486617 0.616833 -3.982639 C 0.793817 0.329116 -4.495296 C 1.515163 1.312901 -5.167788 H 2.499177 1.077639 -5.575390 C 0.969066 2.589369 -5.338017 H 1.534607 3.356791 -5.869086 C -0.302834 2.881263 -4.833176 H -0.727108 3.878056 -4.960140 C -1.031000 1.903113 -4.160241 H -2.012486 2.144898 -3.750607 C -2.663685 -0.507343 -3.320064 C -2.568078 -2.551242 -2.021863 H -0.526778 -3.140796 -1.503751 C -3.310076 -1.561155 -2.683065 H -3.232235 0.239950 -3.870724 H -3.049997 -3.399432 -1.537838 H -4.398167 -1.626751 -2.715790 H 1.212985 -0.675898 -4.416841