=============================== Methane =============================== C 3.273129463 -2.437929153 -1.990829587 H 3.943516970 -2.099319220 -2.783367395 H 2.248855114 -2.471172810 -2.366722584 H 3.330340624 -1.746174932 -1.147462010 H 3.573076963 -3.434991598 -1.660695910 =============================== OTf- =============================== O 1.154517055 -0.695410430 -3.001827478 S 2.522758722 -1.261016488 -2.997672796 O 3.148710728 -1.402745128 -1.663334012 O 3.416322470 -0.777619958 -4.074698448 C 2.225597143 -3.033476591 -3.495768785 F 1.649205327 -3.119859934 -4.716548920 F 3.376030445 -3.741808653 -3.551570177 F 1.409931183 -3.674518108 -2.628141880 =============================== PPh3 =============================== P 2.047825098 -3.427883625 0.765788972 C 2.453516245 -3.391863585 2.571159363 C 2.592527390 -4.532318115 3.375992060 C 2.651361704 -2.128733873 3.153244734 C 2.928109646 -4.410610199 4.725729942 C 3.000949860 -2.008560419 4.497397423 C 3.137955189 -3.151097775 5.288575172 H 2.447091103 -5.518492222 2.947237968 H 2.539520025 -1.234351516 2.544902325 H 3.031334639 -5.303509235 5.336439133 H 3.158113003 -1.024361730 4.929973125 H 3.403086662 -3.058915138 6.338106632 C 1.597273111 -5.206399918 0.525238752 C 0.250213832 -5.558666229 0.704429269 C 2.519076347 -6.214601517 0.202888116 C -0.163741067 -6.885318756 0.584071636 C 2.102911711 -7.540100098 0.071675681 C 0.762749493 -7.879974842 0.265319288 H -0.478528619 -4.787821770 0.943712592 H 3.564908266 -5.963620186 0.058586955 H -1.209169626 -7.141346455 0.732606351 H 2.828345537 -8.309967041 -0.177460745 H 0.441572517 -8.913112640 0.165820986 C 3.738753796 -3.382845640 0.014332201 C 4.929627895 -3.519721508 0.742541373 C 3.814904928 -3.218637228 -1.378519535 C 6.164656639 -3.499685287 0.090884879 C 5.047357559 -3.211550713 -2.029794216 C 6.227357864 -3.350656033 -1.295239687 H 4.893585205 -3.648011446 1.819527268 H 2.901413918 -3.100519896 -1.956475496 H 7.078888416 -3.608938456 0.668306947 H 5.087998390 -3.091821671 -3.108960152 H 7.189105988 -3.340164900 -1.800536275 =============================== H2C=PPh3 =============================== P 2.453108072 0.073635116 -1.709339857 C 1.423507452 0.311190873 -0.404812425 H 0.787376046 -0.515591264 -0.103730351 H 1.077209353 1.319560409 -0.209220707 C 3.741074085 1.374656916 -1.758503079 C 4.957392216 1.187677264 -1.088466167 C 3.488597393 2.598783016 -2.394489050 C 5.909748554 2.205675840 -1.063235044 C 4.437847614 3.620818615 -2.356399298 C 5.651144981 3.424133062 -1.695118427 H 5.160131454 0.243474364 -0.592429399 H 2.556191921 2.751384497 -2.929155588 H 6.854474545 2.047311783 -0.550792217 H 4.231333733 4.567042828 -2.848709345 H 6.393696308 4.216936111 -1.672966003 C 3.279586792 -1.555225611 -1.546889544 C 3.531213760 -2.030309439 -0.250065953 C 3.698755980 -2.317224979 -2.647084951 C 4.193349361 -3.243478537 -0.060194727 C 4.365373611 -3.527178049 -2.452633858 C 4.616154671 -3.992650270 -1.160324216 H 3.191534519 -1.439161658 0.594923675 H 3.496548653 -1.976783752 -3.656675816 H 4.379747868 -3.602362394 0.948156238 H 4.684002399 -4.109133720 -3.313004732 H 5.134267807 -4.936057568 -1.012366533 C 1.837164879 0.078161255 -3.467567921 C 2.660730124 0.275267273 -4.588139057 C 0.465357959 -0.116615631 -3.657625437 C 2.119639635 0.259337127 -5.873555660 C -0.077609643 -0.135921970 -4.943783760 C 0.749255180 0.050391056 -6.052624702 H 3.725390911 0.449446201 -4.456054688 H -0.169584796 -0.237340331 -2.782429218 H 2.763940811 0.413696498 -6.735080242 H -1.144747257 -0.288793027 -5.079957008 H 0.328015506 0.041691575 -7.054185867 =============================== A1 =============================== Ir -0.362017304 0.210799262 -1.186659098 C 0.020172987 1.539864063 0.584473252 C -1.165983081 1.937965512 -0.154628158 C 1.143453002 1.665470600 -0.281629056 C -0.714030564 2.472522020 -1.446495891 C 0.680338979 2.258641005 -1.541226029 C -0.501154602 -1.532476306 0.011847219 H -0.170118243 -2.407792568 -0.551851988 H 0.180394217 -1.414952278 0.857785106 H -1.513173342 -1.710339665 0.397476941 C -2.529040337 2.128996134 0.442319155 H -3.307887793 2.106187820 -0.323503017 H -2.751668453 1.342397928 1.167321682 H -2.598573208 3.095310688 0.958860815 C 0.046454489 1.091137409 2.012340069 H -0.836489797 0.496666223 2.259229183 H 0.930407584 0.484758735 2.220196009 H 0.068306483 1.962009311 2.679322720 C -1.594313622 3.157281876 -2.448218584 H -1.167669535 3.117300749 -3.453019142 H -2.589999914 2.706775665 -2.484975338 H -1.727071404 4.214118004 -2.184410810 C 1.578302264 2.569599152 -2.700475216 H 2.215470076 3.433578253 -2.474193335 H 2.229225636 1.719603658 -2.923807621 H 1.001752734 2.801630497 -3.598572493 C 2.575841665 1.394549251 0.069118567 H 2.668421984 0.499734372 0.685927987 H 3.176317692 1.222647429 -0.825608075 H 3.000984669 2.248157740 0.612484336 P -1.974827051 -0.686855435 -2.551628590 C -3.728684425 -0.309045970 -2.145431280 H -4.411288738 -0.816763580 -2.833672762 H -3.933491707 -0.634326935 -1.122256517 H -3.898430586 0.768554211 -2.206448078 C -1.782627940 -0.138867408 -4.296643257 H -0.762702405 -0.389771044 -4.599478245 H -2.501891613 -0.630604148 -4.959309578 H -1.909622788 0.944445372 -4.358772278 C -1.954106092 -2.516918898 -2.704088688 H -2.640643120 -2.848292589 -3.488841772 H -0.933519840 -2.825631142 -2.939221621 H -2.241241932 -2.967800379 -1.752010345 O 0.883357942 -0.989260852 -2.549928665 S 2.326679230 -1.353927016 -2.180527925 O 2.517094612 -1.680582881 -0.764316678 O 3.307067156 -0.465628535 -2.823127985 C 2.414722681 -2.975495815 -3.089239597 F 2.244370461 -2.789329529 -4.404443741 F 3.596293449 -3.562662125 -2.880801439 F 1.441869974 -3.794307947 -2.646831751 =============================== A2 =============================== Ir -0.486716777 0.231939614 -0.961812317 C -0.004483463 1.715827107 0.632447183 C -1.057500601 2.218096495 -0.271353722 C 1.156473160 1.524284244 -0.150287613 C -0.473424286 2.483613253 -1.563787580 C 0.845676720 1.954571962 -1.530508399 C -0.326730192 -1.560410023 0.081331603 H 0.401771516 -2.170194387 -0.478872061 H 0.064138360 -1.403289437 1.090825081 H -1.247750998 -2.151409388 0.147273660 C -2.433240414 2.600414276 0.168397874 H -3.134091377 2.612078905 -0.668836594 H -2.811455488 1.911687016 0.926991463 H -2.414346933 3.606146812 0.607197940 C -0.166041166 1.494815707 2.102529049 H -1.152413368 1.087443113 2.336780548 H 0.585346103 0.804575920 2.489868402 H -0.059666801 2.446471214 2.636754513 C -1.132232904 3.191057920 -2.707522869 H -0.769406974 2.830837727 -3.672173023 H -2.217956066 3.073278666 -2.685145617 H -0.920216799 4.265367985 -2.653441191 C 1.836618662 1.952807188 -2.649140835 H 2.512356758 2.811228991 -2.547976017 H 2.448819876 1.047682762 -2.634166479 H 1.346914768 2.021948576 -3.622165918 C 2.496526480 1.045733571 0.310076267 H 2.419550180 0.457948983 1.226297736 H 2.980903864 0.427749634 -0.449681848 H 3.150580883 1.903092146 0.509827733 P -1.826979876 -0.808179080 -2.561060190 C -3.515313148 -1.167543530 -1.933276653 H -4.108011246 -1.670753598 -2.703315258 H -3.446181774 -1.808186412 -1.051094532 H -4.006052017 -0.233497545 -1.649018168 C -2.108335257 0.118116297 -4.119534969 H -1.147677779 0.343857557 -4.589186192 H -2.713747978 -0.477345496 -4.809131145 H -2.625637770 1.055646777 -3.908815384 C -1.198324561 -2.438451529 -3.126209974 H -1.895313144 -2.886902332 -3.840122223 H -0.224293038 -2.310450554 -3.605056763 H -1.081589222 -3.103014708 -2.267534494 =============================== A3 =============================== Ir -0.107196555 -0.387977242 -0.786395490 C 0.124656804 1.466366887 0.591522932 C -0.830328584 1.786730647 -0.418100804 C 1.397480965 1.218537807 -0.067681812 C -0.187327206 1.682986617 -1.711869836 C 1.206852555 1.383286119 -1.473711014 C -2.219838142 2.295719385 -0.175655499 H -2.915214300 1.989432931 -0.959535122 H -2.615248203 1.961658835 0.786057115 H -2.213091850 3.392022371 -0.163317755 C -0.074568085 1.531159163 2.075930834 H -1.119346261 1.367939353 2.352194548 H 0.526778817 0.775166750 2.590789318 H 0.230106130 2.506589890 2.474316835 C -0.772001863 2.077543497 -3.036145926 H -0.387061715 1.443359494 -3.838953257 H -1.860405326 1.986345410 -3.035018682 H -0.527094007 3.117793560 -3.284161568 C 2.262223959 1.370108247 -2.534471989 H 2.540172100 2.397595644 -2.796837568 H 3.162057161 0.853484631 -2.201078176 H 1.907192588 0.885569453 -3.448402405 C 2.693555593 1.033071041 0.662183642 H 2.603677034 0.295130074 1.464263558 H 3.494229317 0.703185201 0.000976901 H 3.001302958 1.978939295 1.125038266 P -2.153954029 -1.370714068 -0.965681255 C -3.233867168 -1.216689229 0.519748032 H -4.191726685 -1.724059939 0.368102163 H -2.725953817 -1.656624675 1.382485390 H -3.418076277 -0.161242589 0.730002880 C -3.215059280 -0.729408383 -2.326704502 H -2.677492857 -0.828825593 -3.272974491 H -4.154724121 -1.287276864 -2.383897543 H -3.438525915 0.326528966 -2.164983034 C -2.200023413 -3.180586815 -1.295532942 H -3.235811234 -3.530155182 -1.337158084 H -1.709298611 -3.393561840 -2.246845961 H -1.669947863 -3.724684238 -0.514071345 C 0.397298932 -1.595377803 -2.482071638 H 1.279182434 -1.168347955 -2.971220493 H 0.610476971 -2.642289639 -2.246740103 H -0.389420539 -1.593410730 -3.247777939 P 1.852233410 -2.959135532 0.706899464 C 0.431825727 -1.828021526 0.728984058 H -0.376443923 -2.514489174 1.017650008 H 0.610308409 -1.211717129 1.616521120 C 2.158041954 -3.577254772 2.398913860 C 2.666420937 -4.871663094 2.597278357 C 1.950151801 -2.743268728 3.510143042 C 2.950246334 -5.323923588 3.885019302 C 2.236523867 -3.201539516 4.795721054 C 2.735486746 -4.491754532 4.985906124 H 2.834786415 -5.528172493 1.749430299 H 1.567152977 -1.736063004 3.383247375 H 3.340572357 -6.327101707 4.027424335 H 2.068567753 -2.549966097 5.647901058 H 2.956802368 -4.847008228 5.987710953 C 1.469396353 -4.437656403 -0.279134780 C 0.383388370 -5.227537632 0.136948258 C 2.215198994 -4.824435711 -1.399485946 C 0.035152007 -6.371711254 -0.575648785 C 1.859357357 -5.970812798 -2.111135960 C 0.769273877 -6.740674496 -1.705824375 H -0.175996348 -4.964452744 1.030817986 H 3.072106838 -4.242326736 -1.718694568 H -0.803981245 -6.977280140 -0.246936455 H 2.440528870 -6.262683868 -2.980535030 H 0.497411579 -7.632773399 -2.262026787 C 3.419861794 -2.247189045 0.135401830 C 4.513915062 -2.158728838 1.011563540 C 3.557501554 -1.796800256 -1.188007832 C 5.722014904 -1.619712114 0.569965124 C 4.776741505 -1.281135440 -1.627494335 C 5.859114170 -1.185097218 -0.749590516 H 4.428090572 -2.505439281 2.035491943 H 2.720385313 -1.844354391 -1.869477749 H 6.559099197 -1.548284411 1.257665753 H 4.876933575 -0.950864077 -2.657245874 H 6.804341793 -0.775803387 -1.093275905 =============================== A3-TS =============================== Ir -0.473886907 -0.683912814 0.315298885 C -0.304325491 1.437803507 1.293180108 C -0.855161965 1.638108373 -0.025604792 C 1.015550375 0.881763041 1.133344412 C 0.096600145 1.183176517 -0.993563235 C 1.263075948 0.717543840 -0.273095489 C -2.135977030 2.359592438 -0.326023132 H -2.644948959 1.959648371 -1.212528110 H -2.831689596 2.323407412 0.521466494 H -1.921032310 3.420405626 -0.524688423 C -0.924563587 1.889404297 2.584503651 H -2.013930798 1.804157138 2.558051586 H -0.566093147 1.292395234 3.426661730 H -0.678806663 2.938409328 2.792243719 C -0.025668297 1.289829493 -2.485108852 H 0.453436971 0.442481339 -2.984493256 H -1.072360158 1.316340446 -2.800422907 H 0.454409122 2.204637051 -2.853786707 C 2.564356565 0.307695985 -0.888558805 H 3.191089392 1.191564083 -1.059694290 H 3.117673635 -0.375646651 -0.243639618 H 2.414758682 -0.185805038 -1.851846933 C 2.000037909 0.639401257 2.236710310 H 1.497131586 0.354257405 3.166399956 H 2.710623503 -0.147784248 1.975427985 H 2.568605661 1.554132581 2.444193125 P -2.624200344 -1.406191111 -0.049914144 C -3.893884182 -0.646563709 1.044227600 H -4.888689041 -1.045767307 0.822353184 H -3.641156912 -0.862440348 2.086253643 H -3.905858278 0.436329514 0.905891180 C -3.243969917 -1.072563529 -1.748431325 H -2.623596430 -1.614159584 -2.467367649 H -4.284393311 -1.396254897 -1.851335645 H -3.177749634 -0.004622322 -1.967698812 C -2.979954243 -3.200892687 0.139241800 H -4.024946213 -3.394852400 -0.119925775 H -2.334698200 -3.781599998 -0.522561848 H -2.813608408 -3.518212557 1.171516418 C 0.112547010 -2.103215456 -1.167295575 H 1.202814579 -2.122465849 -1.186471224 H -0.233408406 -3.117956877 -0.961205602 H -0.246476531 -1.800158978 -2.157274723 P 1.526703358 -3.761607647 1.630124331 C -0.286713243 -1.908275127 1.812592030 H -0.943267107 -2.737855196 2.079838276 H 0.332063258 -1.601231575 2.658551455 C 1.980579495 -4.425081253 3.288244724 C 3.006555080 -5.379690170 3.440586567 C 1.303534389 -3.953322172 4.427200794 C 3.346768379 -5.843410015 4.708222866 C 1.646145821 -4.417827129 5.699196815 C 2.669003725 -5.361372471 5.839785576 H 3.541419744 -5.758977890 2.569402218 H 0.500493228 -3.228507757 4.315588951 H 4.141903877 -6.580997944 4.816172600 H 1.114613891 -4.043225765 6.574741840 H 2.939387798 -5.723702431 6.827346802 C 1.178154945 -5.268317699 0.636080682 C -0.165460229 -5.631739140 0.463216335 C 2.177077055 -6.086895943 0.082968749 C -0.508129716 -6.784245014 -0.244057477 C 1.832790494 -7.235866547 -0.629054189 C 0.491326749 -7.587438583 -0.796267927 H -0.946851969 -5.016426563 0.897140086 H 3.224601984 -5.826252460 0.194495797 H -1.553539276 -7.055086613 -0.362257659 H 2.615821123 -7.858047485 -1.053187370 H 0.228049457 -8.482060432 -1.352401972 C 3.128004789 -3.117748260 1.008305907 C 3.980408669 -2.446523905 1.902919173 C 3.491380453 -3.187222242 -0.346819162 C 5.161382198 -1.858002901 1.451883078 C 4.683162212 -2.613088846 -0.790997386 C 5.515791416 -1.938394785 0.103443593 H 3.731761456 -2.402253389 2.959516048 H 2.855330706 -3.705948353 -1.056362629 H 5.809737682 -1.345927238 2.157173157 H 4.955745220 -2.687262297 -1.839854360 H 6.438950062 -1.485430598 -0.245844662 =============================== A3-TSĄŻ =============================== Ir 0.227857277 0.037667599 -0.226329103 C 0.325459570 2.184287786 0.469257176 C -1.038194299 1.872941732 0.083927982 C 1.152863503 2.051502228 -0.694223523 C -1.060955167 1.653558969 -1.351001620 C 0.281640530 1.727331877 -1.815986514 C -2.234840631 2.051975965 0.971341670 H -3.109282494 1.528092623 0.582353294 H -2.041480780 1.688346863 1.983214378 H -2.496612072 3.114307404 1.040877223 C 0.762123704 2.638111830 1.829481125 H 0.161941320 2.176243067 2.616265059 H 1.811020136 2.399302006 2.016383171 H 0.645843208 3.725985765 1.911953330 C -2.279569864 1.500928283 -2.212862730 H -2.124436617 0.772343397 -3.012876749 H -3.148294449 1.187039971 -1.633500934 H -2.529832125 2.459289312 -2.683736563 C 0.735316038 1.579476833 -3.234690189 H 0.879748166 2.568713188 -3.684367895 H 1.688097239 1.048003793 -3.300235510 H 0.001764362 1.041268349 -3.837738037 C 2.621569633 2.338470697 -0.785719633 H 3.126352787 2.145279408 0.164257884 H 3.101920128 1.724862099 -1.552637577 H 2.796853065 3.387962341 -1.048083067 P -1.245391011 -1.718495846 0.147579104 C -1.437438607 -2.170847893 1.916635513 H -2.157751083 -2.986057043 2.032154322 H -0.475118756 -2.484945059 2.326038122 H -1.784763694 -1.296435118 2.473242044 C -2.973818541 -1.437197804 -0.406297207 H -2.994009733 -1.234425068 -1.478915095 H -3.575831652 -2.326611280 -0.198266417 H -3.406304121 -0.587984741 0.125601068 C -0.822571754 -3.312231302 -0.661781788 H -1.566122890 -4.071553230 -0.400885671 H -0.806311488 -3.181973696 -1.747170806 H 0.164837718 -3.649443150 -0.334850520 C 1.667945266 -1.267523050 -1.451096535 H 2.550548077 -0.675682545 -1.688133121 H 1.946906805 -2.278798580 -1.156972170 H 1.001566172 -1.333726883 -2.311248302 P 2.643278837 -4.464591980 0.722285569 C 1.606687069 -0.926516950 0.676746845 H 1.564252496 -1.960922122 1.011362076 H 2.580549955 -0.469898850 0.886037230 C 1.813508630 -4.382788658 2.377346516 C 0.814653337 -5.309664249 2.717567921 C 2.047548056 -3.304151773 3.250472069 C 0.079333670 -5.166290760 3.894174337 C 1.311416388 -3.164616823 4.429117680 C 0.322069854 -4.093729496 4.754263878 H 0.621059597 -6.159438610 2.069382906 H 2.827927589 -2.582558393 3.025534630 H -0.679892123 -5.902088165 4.144259453 H 1.519781590 -2.332742214 5.096659184 H -0.247850806 -3.988157749 5.672611713 C 2.825774908 -6.276676655 0.444598615 C 1.807923675 -6.908566952 -0.289616466 C 3.897551298 -7.049715042 0.916372240 C 1.842139959 -8.284770966 -0.519259155 C 3.937309742 -8.422635078 0.672676682 C 2.908699512 -9.045132637 -0.038557343 H 0.981425285 -6.320315838 -0.682322383 H 4.707339764 -6.581780434 1.466561437 H 1.043289065 -8.758958817 -1.082131982 H 4.774365902 -9.008424759 1.041649580 H 2.943221092 -10.114518166 -0.223294586 C 4.336607933 -3.838531256 1.075119853 C 5.039432049 -4.087058067 2.267502546 C 4.949473858 -3.055570602 0.083253123 C 6.321331024 -3.571476460 2.455197573 C 6.235049248 -2.543124914 0.270724148 C 6.922951221 -2.799650908 1.457653880 H 4.574645996 -4.671607018 3.056132317 H 4.416960239 -2.850544453 -0.842997432 H 6.851684093 -3.772428274 3.381527424 H 6.697573662 -1.944603682 -0.509142280 H 7.921314716 -2.399573565 1.606782675 =============================== A4 =============================== Ir -0.223420218 0.052494898 -1.107485533 C -0.088983342 1.093196869 0.957477868 C -1.277336240 1.577550173 0.291769654 C 1.047688961 1.496767402 0.175296307 C -0.865963459 2.331305504 -0.874322832 C 0.557744801 2.274070501 -0.946195126 C -2.671194553 1.509711862 0.843844235 H -3.424657106 1.529289007 0.052863866 H -2.824596882 0.609830260 1.443482518 H -2.859045029 2.373550653 1.492835164 C -0.036324233 0.378853589 2.275258541 H -0.957267463 -0.173956513 2.472189426 H 0.797261953 -0.326765239 2.316585302 H 0.104557119 1.098948479 3.090119839 C -1.739704967 3.169585705 -1.762362003 H -1.468155861 3.061252832 -2.816341877 H -2.795189381 2.913398504 -1.656288028 H -1.636167049 4.230216503 -1.504937530 C 1.409414291 2.997741699 -1.941301942 H 1.600412011 4.016876698 -1.584397912 H 2.376618862 2.511666298 -2.082674026 H 0.918798923 3.071685553 -2.914416075 C 2.488389969 1.302169323 0.544548392 H 2.631568909 0.395639747 1.137670875 H 3.121584654 1.228316426 -0.342502654 H 2.845963717 2.149819851 1.142290235 P -2.049826145 -0.942752361 -2.130813122 C -3.190356970 -1.743994594 -0.936936617 H -4.062508106 -2.155930042 -1.454298258 H -2.660853148 -2.548283339 -0.419855237 H -3.522829056 -1.013672709 -0.196735948 C -3.119313955 0.208146438 -3.076256990 H -2.515718460 0.758692384 -3.802108526 H -3.899027586 -0.350912362 -3.602874756 H -3.591077805 0.921057522 -2.397598267 C -1.698544264 -2.275700569 -3.341881514 H -2.639166355 -2.749128103 -3.637206078 H -1.216580033 -1.860916018 -4.229173660 H -1.042878389 -3.032066822 -2.905551195 C 0.709053814 0.017989948 -3.048357964 H 1.736342311 0.368136734 -2.930041790 H 0.740164876 -0.977499306 -3.489705801 H 0.172384501 0.699827969 -3.716083527 C 0.523370326 -1.614842892 -0.665785491 H 0.487933695 -2.537413359 -1.254725218 H 1.102219462 -1.739539266 0.258783549 =============================== A4-TS =============================== Ir -0.447026461 -0.342930406 -0.571285546 C -0.339824468 1.168539524 1.108079076 C -1.315379262 1.604983449 0.125330806 C 0.941697657 1.124689221 0.466230959 C -0.602594733 1.940990806 -1.095553041 C 0.767059326 1.612828612 -0.895802975 C -2.751515865 1.923687100 0.420699060 H -3.372594595 1.862872362 -0.475673825 H -3.165380239 1.242364764 1.167228699 H -2.840971947 2.943674803 0.812829375 C -0.622583628 0.885813475 2.552047253 H -1.621307969 0.467309147 2.691186666 H 0.101699039 0.187638387 2.975724220 H -0.565273285 1.817966819 3.127403021 C -1.169541478 2.635316372 -2.298260450 H -0.744285583 2.253455877 -3.229590416 H -2.253812551 2.535332918 -2.354380608 H -0.944737315 3.707127571 -2.247653961 C 1.874221444 1.809741259 -1.883689284 H 2.385782242 2.758604288 -1.682967901 H 2.621727467 1.015729070 -1.817713499 H 1.499211550 1.842536330 -2.908405066 C 2.254057884 0.795546174 1.112311959 H 2.130046606 0.082250863 1.930809736 H 2.957990170 0.366295755 0.394722402 H 2.718391895 1.697831631 1.526710153 P -2.209519148 -1.289303660 -1.744221926 C -3.597845316 -1.826336622 -0.667668581 H -4.415474415 -2.248555899 -1.259795070 H -3.236251593 -2.575093508 0.041420743 H -3.966067791 -0.966369033 -0.102392711 C -3.029889345 -0.211660072 -2.984366179 H -2.293812513 0.170832619 -3.694806814 H -3.793174505 -0.779417455 -3.524715900 H -3.509835005 0.632326007 -2.485711575 C -1.816250801 -2.794701815 -2.724299669 H -2.721705437 -3.177423954 -3.203750849 H -1.079642534 -2.551891804 -3.493973255 H -1.404853702 -3.577379465 -2.082652569 C 1.143340349 -1.604030609 -1.639438868 H 2.107769489 -1.320999742 -1.223113060 H 1.090729237 -2.684345484 -1.767462134 H 0.989178777 -1.146843314 -2.616880417 C 0.017302604 -2.046101332 0.161274880 H -0.388405055 -3.020730019 -0.117336020 H 0.792887866 -2.138801336 0.929285824 =============================== A5 =============================== Ir -0.365840703 -0.206827283 -0.828102767 C -0.193166018 0.942211688 1.083037376 C -1.353280902 1.353890419 0.310099423 C 0.967505455 1.239285588 0.301119447 C -0.872556388 2.060762167 -0.884580016 C 0.536885142 1.948144436 -0.903923988 C -2.764879942 1.371676564 0.814066589 H -3.484786749 1.343821287 -0.007202023 H -2.962941408 0.522175729 1.470613599 H -2.950608730 2.289816141 1.383978248 C -0.224555016 0.338050872 2.452458858 H -1.110380411 -0.284457296 2.593016863 H 0.656766236 -0.277645677 2.643253565 H -0.245313644 1.132207990 3.208308935 C -1.708730340 2.863147020 -1.835215807 H -1.362854600 2.767138243 -2.866966248 H -2.759396315 2.573494196 -1.799556017 H -1.657668114 3.924743891 -1.564327121 C 1.459770679 2.523675203 -1.933654189 H 1.841404080 3.493247509 -1.591258407 H 2.322204590 1.876738667 -2.110134602 H 0.950390995 2.681355238 -2.886120081 C 2.394574642 1.003758311 0.697614133 H 2.488301516 0.146378770 1.368109941 H 3.027352333 0.822361171 -0.174865797 H 2.798178673 1.879254460 1.219616294 P -2.125629663 -1.195185065 -1.969835997 C -3.397240639 -1.939086795 -0.871388137 H -4.193311214 -2.407890797 -1.457559466 H -2.929456234 -2.689382076 -0.229780778 H -3.828273296 -1.162206411 -0.236002743 C -3.110525846 -0.104620852 -3.071731567 H -2.452920198 0.397573888 -3.784803867 H -3.855948448 -0.692050874 -3.615807772 H -3.627726555 0.651783466 -2.478508234 C -1.664600492 -2.589803934 -3.077647448 H -2.556653976 -2.991693974 -3.566252708 H -0.964365125 -2.243392467 -3.842237949 H -1.194392443 -3.390233755 -2.501421213 C 1.158426404 -1.964734674 -1.302817345 H 2.193470240 -1.752140284 -1.034963250 H 1.091954112 -2.754035473 -2.054047346 H 0.860577226 -1.037839770 -2.002533436 C 0.212975636 -2.101312637 -0.136733487 H -0.482953787 -2.937331200 -0.194003478 H 0.681477666 -2.059435129 0.845727146 =============================== A5ĄŻ =============================== Ir -0.507642031 -0.189118102 -0.581682980 C -0.125637904 1.194785357 1.123121858 C -1.310168147 1.583965421 0.334898502 C 0.987219930 1.281818390 0.256313503 C -0.861149192 2.098944902 -0.950481832 C 0.518994153 1.815482855 -1.040954709 C -2.695542574 1.690419078 0.886659622 H -3.446065664 1.645774722 0.094167106 H -2.897435665 0.888013303 1.599542499 H -2.816993952 2.647023201 1.410604119 C -0.140354529 0.813892722 2.569776535 H -1.005407333 0.189992696 2.808033943 H 0.760212958 0.265443027 2.851953983 H -0.194643140 1.715500355 3.191334248 C -1.709156036 2.797586679 -1.968300343 H -1.384730101 2.580909967 -2.988058805 H -2.761710882 2.520540953 -1.877012610 H -1.647261500 3.882473946 -1.823539376 C 1.421245813 2.091187239 -2.200807810 H 2.006280899 3.000079393 -2.013922930 H 2.129041910 1.272269368 -2.354001760 H 0.858548284 2.236588240 -3.124552011 C 2.416686535 0.981650054 0.577717960 H 2.504020929 0.314257383 1.436786413 H 2.924400568 0.514375806 -0.269857496 H 2.951977491 1.909429908 0.813055217 P -1.949407578 -1.244228125 -2.074637890 C -3.513137102 -1.765801191 -1.263374329 H -4.167053699 -2.270946741 -1.980560064 H -3.286462545 -2.443110466 -0.436842650 H -4.023458958 -0.886207283 -0.863014460 C -2.507120132 -0.254680783 -3.518166065 H -1.639655471 0.085217670 -4.089175701 H -3.150162697 -0.857707977 -4.166397095 H -3.067121267 0.617969871 -3.177629232 C -1.309104323 -2.787904501 -2.839880228 H -2.075790882 -3.233229876 -3.480410099 H -0.425506145 -2.564193010 -3.442937374 H -1.031286478 -3.502802134 -2.062770128 C 1.170943618 -2.569061041 -0.191563576 H 2.020330429 -1.917675853 0.035479780 H 1.389361858 -3.553821802 0.241616175 H 1.146063089 -2.705339909 -1.279553294 C -0.150921792 -2.011413574 0.386464000 H -0.947736204 -2.754863977 0.272327662 H -0.033616696 -1.830031157 1.459479570 =============================== A5-TS =============================== Ir -0.550142884 -0.201095894 -0.703831792 C -0.116699345 0.887872219 1.260613441 C -1.413852572 1.253428698 0.751474619 C 0.871095359 1.284005284 0.295845538 C -1.200317025 1.955141068 -0.512801826 C 0.202059239 1.971457243 -0.793360472 C -2.705407143 1.181997657 1.509712219 H -3.567536831 1.204805970 0.840812266 H -2.768448353 0.270989686 2.108298779 H -2.793594837 2.039210796 2.188416004 C 0.149692997 0.251309752 2.589562178 H -0.677030325 -0.392169327 2.897885084 H 1.064480186 -0.345961601 2.580189228 H 0.272557080 1.027464867 3.354216576 C -2.259013414 2.710652590 -1.256022215 H -1.980906248 2.884473324 -2.296922445 H -3.223501682 2.197974920 -1.230986118 H -2.401537180 3.689544439 -0.783493161 C 0.876604736 2.673281431 -1.934089661 H 1.140472412 3.698166132 -1.646438956 H 1.796276212 2.164707661 -2.230877399 H 0.227139920 2.728132963 -2.810073376 C 2.354701996 1.119989038 0.438884944 H 2.607059479 0.237813979 1.032372594 H 2.842502832 1.027125001 -0.534232557 H 2.786978960 1.991306901 0.944648564 P -2.244608402 -0.980687737 -2.076538086 C -3.880728245 -1.140981674 -1.258073449 H -4.624102116 -1.548942208 -1.949259520 H -3.787738323 -1.797734857 -0.389754266 H -4.216056824 -0.159951627 -0.914243281 C -2.596264601 0.033382218 -3.568548203 H -1.685022712 0.119405806 -4.165607929 H -3.379584551 -0.438406199 -4.169585705 H -2.924553633 1.033485174 -3.284832478 C -1.976870298 -2.642300367 -2.821007729 H -2.850515604 -2.920875311 -3.416912317 H -1.102685690 -2.616354227 -3.476982355 H -1.823458910 -3.401998281 -2.052018881 C 0.772342861 -2.030280352 -0.970779479 H 1.799305916 -1.835191846 -0.667656302 H 0.704371095 -2.710621595 -1.818974614 H 0.527246892 -0.925726771 -1.806085348 C -0.237957180 -2.164395332 0.081281237 H -1.013253212 -2.913190126 -0.053898018 H 0.111092515 -2.105904341 1.108879924 =============================== 1 =============================== Ir -0.637722492 0.060511682 0.047397818 C -0.360649467 1.378643870 1.929520249 C -1.031797051 2.154108763 0.926957965 C 0.946890354 1.045256257 1.439120889 C -0.089999996 2.391202927 -0.159350485 C 1.113104701 1.711931109 0.158733070 C -2.330793142 2.879272223 1.126947165 H -2.876634836 3.026758671 0.192521006 H -2.984508753 2.347232580 1.821145415 H -2.141499996 3.872599125 1.551103711 C -0.863895059 1.098083854 3.311404705 H -1.954712272 1.087002873 3.361074686 H -0.497291595 0.142598271 3.689280510 H -0.509410560 1.882156253 3.990891457 C -0.252428442 3.385999441 -1.274271846 H -0.096630454 2.952502012 -2.265735626 H -1.242279530 3.844398499 -1.262082458 H 0.478404880 4.193957329 -1.156187296 C 2.410735846 1.854478598 -0.575179696 H 2.979772091 2.684092522 -0.135670453 H 3.027090311 0.958900034 -0.503564060 H 2.263064146 2.084016562 -1.632837176 C 2.062404394 0.489420176 2.270741701 H 1.715345860 -0.294139653 2.946943998 H 2.857997179 0.074210815 1.654163480 H 2.496700287 1.287243605 2.886859655 P -2.566670656 0.001808355 -1.256166101 C -4.117501736 0.103120238 -0.267360359 H -4.987071514 0.106848471 -0.930880189 H -4.181634903 -0.757315099 0.401545733 H -4.124661922 1.011144280 0.335936755 C -2.752548218 1.399449110 -2.438345671 H -1.935881257 1.371423960 -3.161783218 H -3.704399109 1.308293700 -2.969880819 H -2.730576992 2.354334354 -1.915349603 C -2.967444658 -1.416614771 -2.363288879 H -3.848760366 -1.153156877 -2.955253839 H -2.139660597 -1.636119723 -3.037720919 H -3.200214624 -2.309095144 -1.783227205 C -0.643903136 -2.288022757 2.136882782 H 0.128848732 -1.718177795 2.660515070 H -1.198135614 -2.859074831 2.894611835 H -0.139368132 -3.015336037 1.495744228 C -1.582199693 -1.383996487 1.339623570 H -2.302341461 -2.010753393 0.807222486 H -2.182935715 -0.775465727 2.023289680 P 0.516829073 -1.534731746 -1.226978540 C 0.154254302 -3.350022793 -1.204582214 C 1.160016537 -4.258325100 -1.587636352 C -1.111175895 -3.859899998 -0.888837814 C 0.895944595 -5.625340462 -1.660021544 C -1.374027610 -5.228401184 -0.955956876 C -0.372486085 -6.117276192 -1.346026182 H 2.153514385 -3.901718855 -1.835900903 H -1.891782284 -3.192184448 -0.560558319 H 1.687061548 -6.306212902 -1.960303307 H -2.361746550 -5.597480297 -0.695710063 H -0.574619412 -7.182770729 -1.398537517 C 0.436332077 -1.123543501 -3.029319048 C 0.511580586 0.228680328 -3.397957802 C 0.337827951 -2.093100548 -4.037908554 C 0.492452592 0.607191920 -4.739092350 C 0.299804777 -1.711257577 -5.381313324 C 0.378930002 -0.364719480 -5.736178398 H 0.575630307 0.981949806 -2.622658253 H 0.280504644 -3.145514011 -3.783813953 H 0.560962081 1.658325553 -5.005795956 H 0.210656345 -2.472166061 -6.151093006 H 0.352661908 -0.073391855 -6.781977654 C 2.330743551 -1.587094545 -0.905224085 C 2.771162987 -2.084298372 0.331952900 C 3.280666113 -1.244076967 -1.877671361 C 4.132910728 -2.224585533 0.593762755 C 4.645674229 -1.377383828 -1.607934237 C 5.076028824 -1.866129637 -0.374236554 H 2.048152447 -2.368387461 1.089529753 H 2.964354515 -0.877194524 -2.847965002 H 4.458253384 -2.615595102 1.553433537 H 5.370031834 -1.104669094 -2.369926214 H 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