=============================== B1 =============================== Ir -2.071941376 -0.509664893 -5.163544655 C -3.055610180 -2.394717932 -6.169813633 C -2.047096968 -1.922666430 -7.062550545 C -4.092647076 -1.415518284 -6.118502617 C -2.460838556 -0.651722848 -7.562981606 C -3.725058079 -0.338288099 -6.979527950 C -5.372452259 -1.496381640 -5.265765667 H -6.265391350 -1.590344071 -5.894207478 H -5.349749565 -2.361319780 -4.593103886 H -5.497022629 -0.600336075 -4.647143841 C -3.020067930 -3.717569113 -5.382158279 H -4.031314373 -4.079231739 -5.163779736 H -2.502889633 -4.503159046 -5.944725513 H -2.498372555 -3.598583937 -4.425714016 C -0.732386589 -2.646781445 -7.407216072 H -0.102376513 -2.774062634 -6.519525051 H -0.922567487 -3.642981768 -7.822575569 H -0.150275528 -2.086161852 -8.147459984 C -1.670905709 0.236189380 -8.542378426 H -0.694466650 0.514583349 -8.129858971 H -1.492803812 -0.278956026 -9.493173599 H -2.211423159 1.163126230 -8.765398026 C -4.538623810 0.947175562 -7.218889236 H -4.560937405 1.213155866 -8.281840324 H -5.576253414 0.830479205 -6.886001587 H -4.111074448 1.797098041 -6.674883842 S -2.625360966 -2.941557884 -2.146370649 O -2.019067049 -2.287769794 -3.857074976 O -2.130220175 -4.195782661 -2.224876404 O -1.532196164 -1.954749107 -1.206930757 C -3.832645416 -2.988678217 -1.191465378 F -4.238818169 -4.271396637 -1.076917887 F -4.875185013 -2.276561975 -1.670490026 F -3.572285652 -2.535168648 0.053526498 P 0.196017370 0.494167715 -4.849405766 C 1.616411567 -0.405897558 -5.596374989 H 2.348102331 -0.698904276 -4.834873676 H 1.286995530 -1.318504095 -6.106023788 H 2.138211727 0.214155540 -6.334187508 C 0.367078096 2.270148993 -5.299103737 H 1.256139755 2.714776516 -4.837601662 H 0.458066374 2.400207758 -6.383499146 H -0.501684368 2.850874424 -4.968772888 C 0.645366788 0.669565380 -3.073759079 H -0.218178988 0.488000840 -2.423811913 H 1.429876447 -0.061202403 -2.846535444 H 1.017911673 1.676558852 -2.854025364 C -2.905365229 1.228020549 -4.280224800 C -2.778985977 2.483912230 -4.897553921 C -3.599815845 1.156555772 -3.060813904 C -3.326833010 3.626579523 -4.317038059 C -4.147883415 2.298866272 -2.479804277 C -4.013979435 3.539476871 -3.105238914 H -2.246496439 2.562863350 -5.840255260 H -3.709769011 0.196618363 -2.565945387 H -3.216529846 4.586905479 -4.812633038 H -4.680626869 2.219326973 -1.536477685 H -4.440912247 4.429631233 -2.652745724 =============================== B2 =============================== Ir -2.074501276 -0.518084884 -5.154944420 C -3.032850266 -2.408298016 -6.201383591 C -2.043246984 -1.896306396 -7.083750725 C -4.081217289 -1.443388224 -6.113562584 C -2.483388662 -0.618172824 -7.548471451 C -3.746078014 -0.344748110 -6.956327915 C -5.345942497 -1.561641693 -5.251265526 H -6.233151436 -1.655394077 -5.886427402 H -5.303079605 -2.443289757 -4.590933800 H -5.484872818 -0.679856062 -4.607483864 C -2.972417831 -3.748829126 -5.446048260 H -3.993584394 -4.101071835 -5.233439922 H -2.450669527 -4.533658981 -6.040365696 H -2.426322460 -3.653774023 -4.475423813 C -0.722096562 -2.585021496 -7.459395885 H -0.071496516 -2.725362539 -6.592474937 H -0.909467459 -3.560981750 -7.891965389 H -0.158565521 -2.002121925 -8.188489914 C -1.717225671 0.299779385 -8.514448166 H -0.739466667 0.607873321 -8.099638939 H -1.529043794 -0.211676031 -9.469433784 H -2.286733150 1.215866208 -8.724927902 C -4.584723949 0.928755581 -7.165279388 H -4.605227470 1.200465918 -8.231940269 H -5.621503353 0.780569196 -6.822221756 H -4.179014206 1.796348095 -6.603774071 P 0.193097368 0.480277717 -4.836875916 C 1.610721588 -0.455977559 -5.545515060 H 2.341022253 -0.752184272 -4.778873444 H 1.262415528 -1.364004135 -6.032843590 H 2.151631832 0.139715537 -6.285957336 C 0.390508085 2.246129036 -5.324503899 H 1.278969765 2.688966513 -4.860661507 H 0.494496375 2.351207733 -6.413379192 H -0.475074381 2.847564459 -5.014722824 C 0.618406773 0.695335388 -3.054358959 H -0.246458992 0.531430840 -2.426291943 H 1.390806437 -0.029102404 -2.804555416 H 0.990181684 1.701278806 -2.831395388 C -3.544418097 0.719697058 -4.266117096 C -3.725589275 2.050467014 -4.694490910 C -4.367686749 0.227149904 -3.226263523 C -4.696966171 2.859269381 -4.105725288 C -5.337880611 1.036552548 -2.636843443 C -5.507690430 2.356187820 -3.074072838 H -3.098836899 2.451838970 -5.496146679 H -4.243443489 -0.797397673 -2.877933979 H -4.820099354 3.884927750 -4.453586578 H -5.962192535 0.634930611 -1.834380984 H -6.263977528 2.986469984 -2.615010262 =============================== B3 =============================== Ir -2.071941376 -0.509664893 -5.163544655 C -3.055610180 -2.394717932 -6.169813633 C -2.047096968 -1.922666430 -7.062550545 C -4.092647076 -1.415518284 -6.118502617 C -2.460838556 -0.651722848 -7.562981606 C -3.725058079 -0.338288099 -6.979527950 C -5.372452259 -1.496381640 -5.265765667 H -6.265391350 -1.590344071 -5.894207478 H -5.349749565 -2.361319780 -4.593103886 H -5.497022629 -0.600336075 -4.647143841 C -3.020067930 -3.717569113 -5.382158279 H -4.031314373 -4.079231739 -5.163779736 H -2.502889633 -4.503159046 -5.944725513 H -2.498372555 -3.598583937 -4.425714016 C -0.732386589 -2.646781445 -7.407216072 H -0.102376513 -2.774062634 -6.519525051 H -0.922567487 -3.642981768 -7.822575569 H -0.150275528 -2.086161852 -8.147459984 C -1.670905709 0.236189380 -8.542378426 H -0.694466650 0.514583349 -8.129858971 H -1.492803812 -0.278956026 -9.493173599 H -2.211423159 1.163126230 -8.765398026 C -4.538623810 0.947175562 -7.218889236 H -4.560937405 1.213155866 -8.281840324 H -5.576253414 0.830479205 -6.886001587 H -4.111074448 1.797098041 -6.674883842 P 0.196017370 0.494167715 -4.849405766 C 1.616411567 -0.405897558 -5.596374989 H 2.348102331 -0.698904276 -4.834873676 H 1.286995530 -1.318504095 -6.106023788 H 2.138211727 0.214155540 -6.334187508 C 0.367078096 2.270148993 -5.299103737 H 1.256139755 2.714776516 -4.837601662 H 0.458066374 2.400207758 -6.383499146 H -0.501684368 2.850874424 -4.968772888 C 0.645366788 0.669565380 -3.073759079 H -0.218178988 0.488000840 -2.423811913 H 1.429876447 -0.061202403 -2.846535444 H 1.017911673 1.676558852 -2.854025364 C -1.472414613 -1.435997486 -2.920226574 H -0.965954065 -2.403704405 -3.010496855 H -0.801130712 -0.761596680 -2.376471043 P -2.984031916 -1.690983772 -1.866853356 C -4.409399509 -2.849733353 -2.158788919 C -4.191217422 -4.169610500 -2.588501215 C -5.734936714 -2.430078506 -1.955878735 C -5.259156227 -5.038191319 -2.807357788 C -6.803290367 -3.298192024 -2.174565315 C -6.570446968 -4.606552601 -2.601402283 H -3.175272942 -4.515558243 -2.751721621 H -5.927221775 -1.414538503 -1.623961210 H -5.066209793 -6.054295540 -3.139488935 H -7.819709301 -2.951528311 -2.011093140 H -7.402678013 -5.283113003 -2.771855116 C -4.073132038 -0.345479548 -1.186354160 C -3.819286585 0.221310794 0.074059434 C -5.173089981 0.133040160 -1.918094158 C -4.635257721 1.229620457 0.584281504 C -5.989424706 1.141326189 -1.408407450 C -5.724353313 1.694484472 -0.154626623 H -2.974820137 -0.132900625 0.657047749 H -5.388211250 -0.290258437 -2.894314289 H -4.419566631 1.652863383 1.561189890 H -6.834317684 1.495416880 -1.992173433 H -6.360247612 2.480085611 0.242697194 C -2.596673727 -2.629395008 -0.308348298 C -1.282087684 -2.704188347 0.182162344 C -3.610324860 -3.283644915 0.411929488 C -0.991495252 -3.407339811 1.350048423 C -3.320358038 -3.986952066 1.579877377 C -2.009387016 -4.052151680 2.054553509 H -0.482880384 -2.206291437 -0.358051211 H -4.633369923 -3.239273787 0.051548876 H 0.032381218 -3.451436281 1.710242271 H -4.120447636 -4.485000610 2.120073318 H -1.783219814 -4.600062847 2.964519501 C -3.165101051 1.265951037 -4.780673504 C -2.729799747 2.504552126 -5.281384945 C -4.345512867 1.237630844 -4.018993378 C -3.448310375 3.672149658 -5.029825211 C -5.064457893 2.404887915 -3.767094612 C -4.619214058 3.627862215 -4.271381855 H -1.820401192 2.550237417 -5.872461319 H -4.700692177 0.291728884 -3.622027636 H -3.092473745 4.618415356 -5.427277565 H -5.974388123 2.358634233 -3.175575495 H -5.179200649 4.537446976 -4.075250626 =============================== B3-TS =============================== Ir -2.078930378 -0.629549384 -5.055055618 C -3.035495996 -1.272154331 -7.058957100 C -1.687337279 -0.849111915 -7.322187901 C -3.774344206 -0.134144261 -6.570405960 C -1.605290413 0.577098310 -7.046286106 C -2.888728142 1.008672357 -6.605556965 C -5.246958733 -0.098529749 -6.284981251 H -5.817136765 0.050123978 -7.210355282 H -5.589738846 -1.032196283 -5.830224037 H -5.499513149 0.718766510 -5.606774330 C -3.616494417 -2.625071526 -7.341287136 H -4.422061920 -2.869463921 -6.643561840 H -4.044715881 -2.649753332 -8.350317001 H -2.862010241 -3.412359715 -7.277442455 C -0.627552629 -1.668669581 -7.997941494 H -0.744418681 -2.733161449 -7.783180714 H -0.686226904 -1.541082263 -9.085757256 H 0.377512366 -1.368050098 -7.691672325 C -0.449468642 1.485627055 -7.352136612 H 0.475793630 0.929441035 -7.510596275 H -0.646533191 2.055809259 -8.268045425 H -0.279919416 2.206544399 -6.547823906 C -3.269741297 2.421650887 -6.289335728 H -3.681723595 2.902686596 -7.185066223 H -4.021716595 2.468995094 -5.499974728 H -2.406742096 3.001954794 -5.956966400 P 0.016968967 -1.095060706 -4.202576637 C 0.594562471 -2.784299612 -4.649021149 H 1.610256553 -2.954129457 -4.278974056 H -0.076700233 -3.525135517 -4.208255768 H 0.582148969 -2.905378103 -5.734080315 C 1.396532774 -0.045063749 -4.815477371 H 2.319670200 -0.304380417 -4.288337708 H 1.541280389 -0.220581129 -5.883059502 H 1.181404233 1.013986468 -4.663866520 C 0.218052059 -1.072417974 -2.383330345 H -0.010316974 -0.082930200 -1.989566326 H -0.465956837 -1.784013033 -1.917850256 H 1.246482134 -1.343718767 -2.127424717 C -2.740471363 -2.152156830 -4.065186024 H -3.519524574 -2.761678696 -4.524527073 H -2.209647417 -2.694354296 -3.280967474 P -4.269784451 -1.985962272 -1.805106163 C -4.948123455 -3.622859716 -1.294113040 C -4.987653732 -4.696670055 -2.192036867 C -5.448749065 -3.806359768 0.007181227 C -5.506714821 -5.932935238 -1.798909783 C -5.964897156 -5.037981510 0.398489267 C -5.991753578 -6.105682373 -0.503817141 H -4.641622066 -4.569514275 -3.211946726 H -5.438253880 -2.981046438 0.712367237 H -5.535968304 -6.755947590 -2.507071733 H -6.350300789 -5.165400505 1.406011224 H -6.397443771 -7.065569878 -0.197846279 C -5.622321606 -0.855713606 -1.269218564 C -5.685172081 -0.260345817 -0.001189365 C -6.655080318 -0.611018538 -2.187780142 C -6.755970955 0.569223106 0.334270805 C -7.725897312 0.214837804 -1.849709153 C -7.775362492 0.811597407 -0.587399125 H -4.898898125 -0.433588415 0.725618124 H -6.620679379 -1.066331983 -3.175395012 H -6.792237759 1.026188612 1.319235444 H -8.519149780 0.395103723 -2.569534063 H -8.605550766 1.460254192 -0.323423833 C -2.916480064 -1.712499380 -0.590430439 C -2.475857973 -0.410354555 -0.294814795 C -2.237290859 -2.802527428 -0.020458015 C -1.405866981 -0.207999244 0.574917018 C -1.153123140 -2.593587875 0.834612727 C -0.737365723 -1.296991229 1.138772964 H -2.968579054 0.447938204 -0.735028386 H -2.564288855 -3.817006588 -0.226755604 H -1.091495275 0.806396902 0.804634035 H -0.643207788 -3.447242737 1.272183061 H 0.097939447 -1.135870218 1.814323187 C -2.464459419 0.837697327 -3.621816158 C -3.800940275 1.010492563 -3.227643967 C -1.536140919 1.789730310 -3.171246290 C -4.194660664 2.066707373 -2.401126146 C -1.919267654 2.845772982 -2.337629795 C -3.251278877 2.988386631 -1.943253160 H -4.551857471 0.309481740 -3.564948797 H -0.495889366 1.731855035 -3.476962566 H -5.236468792 2.150084257 -2.105170727 H -1.172907829 3.562936306 -2.004923105 H -3.549290180 3.808718204 -1.297077656 =============================== B4 =============================== Ir -2.071941376 -0.509664893 -5.163544655 C -3.055610180 -2.394717932 -6.169813633 C -2.047096968 -1.922666430 -7.062550545 C -4.092647076 -1.415518284 -6.118502617 C -2.460838556 -0.651722848 -7.562981606 C -3.725058079 -0.338288099 -6.979527950 C -5.372452259 -1.496381640 -5.265765667 H -6.265391350 -1.590344071 -5.894207478 H -5.349749565 -2.361319780 -4.593103886 H -5.497022629 -0.600336075 -4.647143841 C -3.020067930 -3.717569113 -5.382158279 H -4.031314373 -4.079231739 -5.163779736 H -2.502889633 -4.503159046 -5.944725513 H -2.498372555 -3.598583937 -4.425714016 C -0.732386589 -2.646781445 -7.407216072 H -0.102376513 -2.774062634 -6.519525051 H -0.922567487 -3.642981768 -7.822575569 H -0.150275528 -2.086161852 -8.147459984 C -1.670905709 0.236189380 -8.542378426 H -0.694466650 0.514583349 -8.129858971 H -1.492803812 -0.278956026 -9.493173599 H -2.211423159 1.163126230 -8.765398026 C -4.538623810 0.947175562 -7.218889236 H -4.560937405 1.213155866 -8.281840324 H -5.576253414 0.830479205 -6.886001587 H -4.111074448 1.797098041 -6.674883842 P 0.196017370 0.494167715 -4.849405766 C 1.616411567 -0.405897558 -5.596374989 H 2.348102331 -0.698904276 -4.834873676 H 1.286995530 -1.318504095 -6.106023788 H 2.138211727 0.214155540 -6.334187508 C 0.367078096 2.270148993 -5.299103737 H 1.256139755 2.714776516 -4.837601662 H 0.458066374 2.400207758 -6.383499146 H -0.501684368 2.850874424 -4.968772888 C 0.645366788 0.669565380 -3.073759079 H -0.218178988 0.488000840 -2.423811913 H 1.429876447 -0.061202403 -2.846535444 H 1.017911673 1.676558852 -2.854025364 C -1.472414613 -1.435997486 -2.920226574 H -1.450275302 -2.531352282 -2.891671419 H -1.218924522 -0.747082114 -2.106440783 C -3.165101051 1.265951037 -4.780673504 C -2.729799747 2.504552126 -5.281384945 C -4.345512867 1.237630844 -4.018993378 C -3.448310375 3.672149658 -5.029825211 C -5.064457893 2.404887915 -3.767094612 C -4.619214058 3.627862215 -4.271381855 H -1.820401192 2.550237417 -5.872461319 H -4.700692177 0.291728884 -3.622027636 H -3.092473745 4.618415356 -5.427277565 H -5.974388123 2.358634233 -3.175575495 H -5.179200649 4.537446976 -4.075250626 =============================== B4-TS =============================== Ir -2.030575752 -0.430657357 -5.242012501 C -2.953611374 -2.355710745 -6.080907345 C -1.795731783 -1.959931493 -6.860596180 C -3.938844442 -1.337810874 -6.216899395 C -2.127785206 -0.725286126 -7.553847790 C -3.404407501 -0.302197009 -7.100925446 C -5.369598866 -1.429094434 -5.781145096 H -5.952032089 -1.918215513 -6.575304508 H -5.487542629 -2.028877497 -4.874540329 H -5.810029507 -0.445154160 -5.609839916 C -3.106136799 -3.654357433 -5.349033356 H -3.480619192 -4.426962852 -6.032038212 H -2.150465012 -3.998289824 -4.946100712 H -3.815041780 -3.569715261 -4.521181107 C -0.635152519 -2.860972404 -7.164285660 H -0.270956367 -3.363994837 -6.266170979 H -0.942258358 -3.633702278 -7.879303932 H 0.197134480 -2.319126844 -7.611994743 C -1.311190605 -0.092714176 -8.638256073 H -0.238541976 -0.184824333 -8.457035065 H -1.518817902 -0.592380166 -9.591610909 H -1.552190542 0.963994324 -8.762451172 C -4.160606384 0.916902423 -7.531737804 H -4.886080742 0.662864566 -8.314325333 H -4.705909252 1.353524804 -6.691397667 H -3.490812063 1.682357311 -7.928804874 P 0.034400236 0.630389035 -5.185622692 C 1.437095404 -0.394577324 -5.785569668 H 2.379255533 0.146176204 -5.651981831 H 1.471328497 -1.328588247 -5.220756054 H 1.315620422 -0.629738450 -6.843651295 C 0.171090931 2.139188051 -6.231873989 H 1.164758205 2.586164236 -6.124896526 H 0.013542349 1.871363163 -7.277483463 H -0.588095546 2.869858742 -5.950492382 C 0.685035229 1.180333138 -3.552042246 H -0.035984837 1.796136856 -3.011491299 H 0.923298538 0.304991603 -2.943232298 H 1.602176547 1.756991506 -3.705587626 C -2.042259932 -0.569123149 -3.302112579 H -2.784119368 -1.175359726 -2.779062510 H -1.341892123 -0.105884545 -2.610555172 C -3.141338587 1.089688063 -3.965399742 C -2.706980467 2.426815271 -3.936293840 C -4.464879990 0.806310356 -3.591382504 C -3.605371714 3.454550028 -3.658719301 C -5.357147217 1.834093332 -3.290076733 C -4.935719013 3.163716316 -3.345650196 H -1.682795882 2.685691833 -4.155937195 H -4.799791813 -0.220833078 -3.522825956 H -3.266132832 4.486041069 -3.688592434 H -6.375355244 1.592381835 -3.002820253 H -5.629936218 3.966995239 -3.124561310 =============================== B3'-TS =============================== Ir -2.540994406 -0.801581562 -4.903498173 C -2.710166454 -2.894507170 -5.840034485 C -1.511296988 -2.252650023 -6.321689129 C -3.829149723 -2.117980957 -6.281223774 C -1.905462384 -1.113272905 -7.136021614 C -3.321598053 -1.013076901 -7.082535744 C -5.259527683 -2.560462952 -6.188289165 H -5.448899269 -3.349442959 -6.926621437 H -5.490498066 -2.978053093 -5.203871727 H -5.955327988 -1.745324016 -6.391488552 C -2.801889896 -4.196646214 -5.104749203 H -3.566402435 -4.161232948 -4.323934555 H -3.075489759 -4.997951508 -5.803183079 H -1.858320236 -4.464875698 -4.631785870 C -0.138830081 -2.855803967 -6.281535149 H 0.049144775 -3.365031242 -5.335800171 H -0.037597127 -3.596946239 -7.084280491 H 0.639881492 -2.106285095 -6.437998772 C -0.997800350 -0.288482964 -7.999415874 H 0.037623338 -0.326268673 -7.653559208 H -1.007277489 -0.671949923 -9.026955605 H -1.309077740 0.758057714 -8.034079552 C -4.168682098 -0.006196983 -7.799782753 H -4.526347160 -0.423027754 -8.749081612 H -5.038555622 0.277239233 -7.203518867 H -3.604643106 0.901823044 -8.022884369 P -0.744197726 0.428695709 -4.078409672 C 0.795310378 -0.508081257 -3.697288036 H 1.621191382 0.190293387 -3.529978752 H 0.637884378 -1.082222581 -2.780641556 H 1.058965206 -1.187919140 -4.507122517 C -0.141392395 1.743339181 -5.221257687 H 0.625342369 2.352204084 -4.733348370 H 0.287071139 1.284258842 -6.113394737 H -0.970634520 2.382760286 -5.531593800 C -0.944196045 1.325962901 -2.478610516 H -1.829836607 1.961889982 -2.466805220 H -1.017281532 0.609527051 -1.657034755 H -0.059022039 1.947171926 -2.312389851 C -3.336437941 -0.821960270 -3.123800755 H -3.031050444 -0.227074236 -2.266272306 H -4.209588051 -1.433129787 -2.898471594 P -2.236520052 -2.941395283 -1.233784914 C -1.066827297 -1.942996383 -0.209806249 C -1.588153005 -0.769118607 0.367107123 C 0.283606768 -2.256575584 0.015154088 C -0.786316693 0.062504329 1.148493171 C 1.089949846 -1.412539482 0.785404503 C 0.561132789 -0.253046930 1.354454160 H -2.633024693 -0.506474197 0.207790330 H 0.709408820 -3.165458441 -0.398494393 H -1.212299705 0.958582640 1.592433572 H 2.133055687 -1.673104048 0.949520409 H 1.189281702 0.395964622 1.957489014 C -1.225698709 -4.364092350 -1.818819523 C -1.557458282 -5.697768211 -1.530877709 C -0.142234415 -4.111421585 -2.680830240 C -0.820922911 -6.747853279 -2.086309910 C 0.604919970 -5.160356998 -3.216238737 C 0.262519240 -6.486460209 -2.927200317 H -2.389419794 -5.919641495 -0.868867159 H 0.120354258 -3.088005066 -2.930774212 H -1.092996836 -7.774722576 -1.852269769 H 1.451549768 -4.943471432 -3.863378525 H 0.837124467 -7.305527210 -3.349730253 C -3.342211485 -3.672600746 0.042589813 C -4.676266193 -3.925640345 -0.312439024 C -2.910634518 -3.988753319 1.341639757 C -5.561122894 -4.493215084 0.606833756 C -3.797388077 -4.548842907 2.260558128 C -5.122802734 -4.803851604 1.895358562 H -5.024928093 -3.677249670 -1.313085675 H -1.882442594 -3.792454481 1.632865191 H -6.591248035 -4.685402393 0.319607615 H -3.453987360 -4.788438320 3.263158798 H -5.810887814 -5.239166737 2.614315510 C -4.095187187 0.652397394 -4.345865726 C -3.807867289 2.033416510 -4.301848412 C -5.452883244 0.279043674 -4.419431686 C -4.821910858 2.985796928 -4.383241653 C -6.471491337 1.231999397 -4.480213642 C -6.160181522 2.591260195 -4.473490238 H -2.786374092 2.383821964 -4.253216743 H -5.723274231 -0.768797219 -4.410703659 H -4.565128803 4.041598320 -4.379511356 H -7.507214069 0.907601774 -4.530016422 H -6.948498726 3.336002111 -4.526486397 =============================== B5 =============================== Ir -2.074031353 -0.508954883 -5.162414551 C -3.056180239 -2.397207975 -6.173183441 C -2.044796944 -1.925296426 -7.062190533 C -4.095137119 -1.418998241 -6.123382568 C -2.453398466 -0.651952863 -7.555011749 C -3.718168020 -0.337498099 -6.971107960 C -5.374632359 -1.504031658 -5.272185802 H -6.273671150 -1.568994045 -5.895627499 H -5.357869625 -2.382619858 -4.624543667 H -5.485692501 -0.626896083 -4.630123615 C -3.020427942 -3.720069170 -5.385148048 H -4.036804199 -4.086701870 -5.186309814 H -2.482779741 -4.502408981 -5.942575455 H -2.513462543 -3.599493980 -4.413303852 C -0.729226589 -2.647861481 -7.406226158 H -0.096896514 -2.772822618 -6.518265247 H -0.918737471 -3.645941734 -7.820565701 H -0.149835527 -2.085711956 -8.148159981 C -1.677765727 0.242759377 -8.533198357 H -0.702816665 0.535653353 -8.128838539 H -1.504823804 -0.272196025 -9.482733727 H -2.235203266 1.161116242 -8.750288010 C -4.517113686 0.957555532 -7.230699062 H -4.945307255 0.846295834 -8.342440605 H -5.369783401 1.021499157 -6.398471832 H -3.844714403 2.020848036 -7.168873787 P 0.194067374 0.494247705 -4.848855972 C 1.613751531 -0.407197565 -5.596254826 H 2.345252275 -0.699434280 -4.836273670 H 1.284825563 -1.319554090 -6.104313850 H 2.134691715 0.210885540 -6.334167480 C 0.367188096 2.270749092 -5.299243927 H 1.256629705 2.715036631 -4.834651470 H 0.462216377 2.401817799 -6.385838985 H -0.504144371 2.851314306 -4.971082687 C 0.644186795 0.669615388 -3.073749065 H -0.218938991 0.488700837 -2.423331976 H 1.428276420 -0.061632402 -2.846865416 H 1.017301679 1.676458836 -2.854625463 C -1.469684601 -1.437027454 -2.920026541 H -0.838723361 -2.303237915 -3.151748180 H -0.637671649 -0.834762037 -2.537481070 C -2.496342659 -1.716692567 -1.808469653 C -3.707673073 -1.005180478 -1.746112466 C -2.248550177 -2.690284014 -0.825613737 C -4.635881424 -1.258274794 -0.735413790 C -3.175596714 -2.943640947 0.184832022 C -4.373715401 -2.228522301 0.235414937 H -3.920739889 -0.248098150 -2.492977142 H -1.319767237 -3.252004385 -0.854398191 H -5.564879894 -0.695892513 -0.707135975 H -2.961411953 -3.701231003 0.934976578 H -5.096178532 -2.426062584 1.023389101 =============================== 3 =============================== Ir -2.073201418 -0.511724889 -5.165004730 C -3.066280127 -2.387707949 -6.169903755 C -2.053606987 -1.922006488 -7.059930325 C -4.099226952 -1.406928301 -6.126002789 C -2.461098671 -0.653142869 -7.565831661 C -3.722988129 -0.332538098 -6.984397888 C -5.378912449 -1.466371655 -5.273275852 H -6.272701263 -1.559634089 -5.901137352 H -5.372329712 -2.319529772 -4.594123840 H -5.488212585 -0.561146080 -4.661473751 C -3.021977901 -3.714259148 -5.389758110 H -4.104344368 -3.911961794 -4.667339802 H -2.908099651 -4.490448952 -6.315925598 H -2.005582571 -3.777343988 -4.596333981 C -0.752696574 -2.659351349 -7.410146236 H -0.149846509 -2.816902637 -6.531635284 H -0.948417485 -3.630991697 -7.846855640 H -0.151865527 -2.108191967 -8.124219894 C -1.666795731 0.229099378 -8.544528008 H -0.691236675 0.499793351 -8.132509232 H -1.491863847 -0.284956038 -9.495533943 H -2.200013161 1.157436252 -8.767078400 C -4.529393673 0.956245542 -7.225129128 H -4.551847458 1.224055886 -8.288559914 H -5.565843582 0.844889224 -6.893881798 H -4.096964359 1.802327991 -6.680493832 P 0.071329966 0.740345418 -4.880154133 C 1.578879476 -0.010500006 -5.621516705 H 2.342706203 -0.208070040 -4.859110355 H 1.347957015 -0.962501407 -6.113642216 H 2.026814222 0.650916278 -6.374376297 C 0.044679951 2.516784430 -5.359823227 H 0.881197095 3.064261436 -4.910487652 H 0.117257491 2.637292385 -6.446932316 H -0.881559730 3.004127264 -5.034501076 C 0.505109251 0.993592918 -3.110111713 H -0.328359395 0.736284077 -2.455158234 H 1.358819008 0.356768727 -2.871719837 H 0.769900918 2.032746315 -2.909913540 C -1.471614599 -1.451367497 -2.929116488 H -1.081402898 -0.680980563 -2.271080971 P -3.423532963 1.751258612 -3.226142645 C -4.940900326 0.930841208 -2.530597210 C -4.870948792 -0.350762904 -1.958819509 C -6.189349174 1.574944973 -2.562164307 C -6.008020878 -0.965710819 -1.437408566 C -7.326705933 0.960374594 -2.041025639 C -7.241461277 -0.313047826 -1.476172566 H -3.916050196 -0.867387772 -1.923253417 H -6.266611576 2.565498114 -2.999268532 H -5.929744244 -1.957148433 -0.999557912 H -8.281439781 1.477561831 -2.076479435 H -8.127450943 -0.792150140 -1.070050240 C -3.898840189 3.105467081 -4.409836292 C -2.977440357 4.101308823 -4.776344299 C -5.189457417 3.161751270 -4.962880611 C -3.333185196 5.115948677 -5.663363934 C -5.545856953 4.176038742 -5.850080013 C -4.619289875 5.158111572 -6.204638004 H -1.974443078 4.078050137 -4.361351490 H -5.917882919 2.403139353 -4.693610191 H -2.603874445 5.875027180 -5.932199001 H -6.549616814 4.199023724 -6.265024185 H -4.896719456 5.948472023 -6.895851135 C -2.991204262 2.885267258 -1.817113161 C -1.661087155 3.261671066 -1.572782159 C -3.985355377 3.388970852 -0.966614366 C -1.336901784 4.111012936 -0.516386569 C -3.662405729 4.238697529 0.090184897 C -2.336496353 4.603773117 0.320331365 H -0.876247048 2.884087563 -2.217396498 H -5.018969536 3.110752344 -1.137474298 H -0.301339388 4.388309002 -0.346653104 H -4.448071003 4.616155148 0.734981000 H -2.084464788 5.265635967 1.143631697 H -2.374423981 -1.861251593 -2.524262428 C -0.373713344 -2.516458988 -3.053274155 C 0.268291116 -3.020112753 -1.910586119 C 0.016734511 -3.012492657 -4.309812069 C 1.258147836 -3.986507654 -2.018713474 C 1.004843116 -3.980567694 -4.418142796 C 1.630321026 -4.472993374 -3.271466970 H -0.011992961 -2.648712873 -0.930274189 H -0.452927887 -2.635882854 -5.214298248 H 1.739690781 -4.359911919 -1.121266603 H 1.286583543 -4.349681854 -5.402094364 H 2.400409460 -5.226779461 -3.354487181