56
C18H32ClIrP2S2 --> [(iPrPSCSP)Ir(H)(Cl)] @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir 0.0225830728    -0.2921347003    0.0186892954
Cl 0.0032780093    -2.7906005096    0.3506405306
P  -2.2743816946    -0.2681979148    -0.0058107861
P  2.3345835779    -0.2045765099    0.0381042023
C  0.0007340983    1.7356863769    -0.0766820591
S  -2.8259403339    1.7711610986    -0.1330587148
C  -3.2276997418    -0.9389635453    1.4341649851
C  -3.0533042219    -0.9838664827    -1.5404435866
S  2.7835614102    1.8376417999    0.3681977781
C  3.3455929336    -0.9741976627    1.4010536845
C  3.1902776115    -0.644533105    -1.5673831548
C  -1.1995913192    2.5030587339    -0.1752484443
C  1.1827569289    2.534434726    0.0132143134
C  -4.7362948411    -0.7268359741    1.2984379377
C  -2.6903633222    -0.3769895593    2.750466977
C  -2.2380658395    -0.5256438799    -2.7525695412
C  -3.1640968353    -2.5083159861    -1.4749680068
C  3.6796192681    -2.4473470487    1.1563385246
C  2.6432529985    -0.7766397771    2.7452998326
C  2.6976610133    -1.9994139089    -2.0897215868
C  2.9761032746    0.4372495314    -2.6273540244
C  -1.2157314467    3.9030487959    -0.2770989833
C  1.1814837338    3.9329165406    -0.1005351405
H  -5.1439332148    -1.1631369516    0.3766125528
H  -5.2500940863    -1.1998581468    2.1493707119
H  -4.9879956827    0.3447908419    1.3153975883
H  -1.6249972682    -0.6058702018    2.8877292845
H  -2.8167947769    0.715114012    2.7969982396
H  -3.247209185    -0.8184999044    3.5909195159
H  -1.2257843057    -0.9595853525    -2.7327217215
H  -2.7261093653    -0.8617171203    -3.6801702262
H  -2.1449705929    0.5689468125    -2.7960969819
H  -2.1788647275    -2.971854581    -1.3215854837
H  -3.8275760635    -2.8431581838    -0.6659448876
H  -3.5789279546    -2.8806157016    -2.424732496
H  2.7650843646    -3.0500992014    1.0647145575
H  4.2933257549    -2.5929150243    0.2578680961
H  4.25419989    -2.8261829432    2.0159703118
H  1.7322740116    -1.38942979    2.7992028544
H  3.3157747008    -1.0894848512    3.5587001135
H  2.3666599154    0.2731671974    2.9165958081
H  1.6562126857    -1.9249677114    -2.4350034887
H  3.3161699391    -2.3003934223    -2.9495934049
H  2.7368390412    -2.7990129315    -1.3416444005
H  1.904630019    0.5846670558    -2.8346131631
H  3.4006682173    1.4037349293    -2.328342182
H  3.4564930034    0.1238958835    -3.5671425223
H  -2.1673004957    4.4313283102    -0.3644548335
C  -0.0210940614    4.6179905851    -0.2572149571
H  2.1231696337    4.4832979856    -0.0540973847
H  -0.028462646    5.7055681047    -0.3460317916
H  0.0235156434    -0.108965893    1.5474163166
H  4.2850981654    -0.3929851244    1.3941164368
H  4.2639890839    -0.7081643222    -1.3202425648
H  -2.9983825619    -2.0179955068    1.387994975
H  -4.0626944152    -0.5438788916    -1.5996569056
112
C36H64Cl2Ir2P4S4 --> [(iPrPSCSP)Ir(H)(Cl)] dimer "µ-Cl" bridged @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir    3.9558220377    3.3391051805    1.0984469988
Cl    2.670271332    1.5304858106    0.0238087025
P    4.8562915701    3.9838524698    -0.9159166279
P    3.0088645549    2.8513884779    3.1334879331
C    5.1492975417    4.6968207728    2.0238817642
C    6.0769272942    5.5265607664    1.3238020855
C    6.9682317425    6.4005297806    1.964964027
H    7.6653341377    6.9984827156    1.3744819952
C    6.9644137072    6.5039249009    3.3538616892
H    7.6562412453    7.1811346367    3.8574712378
C    6.0682133946    5.7370540549    4.0943284016
H    6.0531328222    5.8142919295    5.1833190462
C    5.1844847535    4.8638716351    3.4417083767
C    3.7877129662    4.7376325749    -2.2353964471
H    4.4960708695    5.2153611964    -2.9339274514
C    2.9875171302    3.6655317153    -2.9801842273
H    3.6352430376    2.9514231692    -3.5065938717
H    2.34709605    3.0995641397    -2.2887376408
H    2.3444160526    4.151316144    -3.7302094766
C    2.8765895181    5.8118145392    -1.6408997595
H    3.4391242642    6.5489550736    -1.0506301394
H    2.3614678423    6.3466158881    -2.4533573385
H    2.1116914986    5.3613954705    -0.99185278
C    1.2445726393    3.3322870269    3.4659792246
H    1.1243039525    3.230603719    4.5580807291
C    0.2743908694    2.3837546746    2.7566480524
H    0.3692024092    1.3472783376    3.1084633697
H    -0.7584967692    2.7118976051    2.9505291751
H    0.4401167955    2.3890622657    1.669839841
C    0.9980267903    4.7897563178    3.0769493624
H    1.7337701031    5.4678127548    3.5322761106
H    1.040551226    4.9186888164    1.9856092553
H    -0.0034464899    5.0953267458    3.4162886326
C    3.1767332033    1.0911630192    3.6997784784
H    2.5780115555    0.5489351719    2.9469200701
C    4.6348487945    0.6505926391    3.5680772425
H    5.0160233909    0.7974213539    2.5476644406
H    5.2809577028    1.2073005612    4.2630051996
H    4.7241609592    -0.4207022352    3.8038363612
C    2.620107564    0.8214481423    5.0962873687
H    1.5537689439    1.0710417607    5.1804329083
H    2.7331978556    -0.24778779    5.335391591
H    3.170719385    1.3903320005    5.8614910481
C    5.8978688235    2.6965083914    -1.7576403705
H    5.1537448932    1.9224640896    -2.0150248642
C    6.8831114326    2.1097177604    -0.7450901787
H    6.3723746223    1.7186506726    0.1464955514
H    7.4390900223    1.276941614    -1.2014495786
H    7.6116588627    2.8672340509    -0.4196835272
C    6.6028697919    3.1814355559    -3.0226960037
H    5.9014810971    3.5450126609    -3.7859620715
H    7.3133072995    3.9904065427    -2.7926799806
H    7.17953162    2.3533809829    -3.4639787234
H    2.9185615273    4.4674647705    0.9366019031
Ir    4.3374431113    -3.3471574158    -1.0742544019
Cl    5.4703158878    -1.6462528654    0.3049364904
P    3.3297055245    -4.2374606963    0.7879502741
P    5.4005417909    -2.6083473293    -2.9738334118
C    3.25553504    -4.6260537346    -2.2223248262
C    2.243051602    -5.4820242131    -1.6916897251
C    1.4316679235    -6.3040909492    -2.4886829943
H    0.6675693242    -6.9305908411    -2.0241993462
C    1.6001442182    -6.3203198039    -3.8710410983
H    0.9686375226    -6.9549305322    -4.4950037515
C    2.5831859169    -5.5212406516    -4.4496995479
H    2.7251860888    -5.5275927752    -5.5322726251
C    3.3908081647    -4.7063484382    -3.6415946417
C    4.3308775033    -5.2565544406    1.9769225211
H    3.5852090362    -5.7653273206    2.6114444177
C    5.2191415628    -4.3660113508    2.84986887
H    4.6356895098    -3.6740904976    3.4726656444
H    5.9072788489    -3.7693667948    2.2341348835
H    5.8178284831    -5.0003606004    3.5216571705
C    5.1461530501    -6.3129996979    1.2315432302
H    4.5221095284    -6.9121140299    0.553286375
H    5.6130345881    -6.995528593    1.9579377512
H    5.9476656382    -5.8469713145    0.6400636737
C    7.2341853692    -2.8241625039    -3.1796087016
H    7.4171799995    -2.6738715325    -4.2575042458
C    8.0090682715    -1.770996663    -2.382853408
H    7.7986744775    -0.7491248317    -2.7265514952
H    9.0887215495    -1.9498762663    -2.5030812958
H    7.7653505192    -1.8277733664    -1.3123679488
C    7.654683643    -4.2437472415    -2.798311997
H    7.0569488756    -5.00474897    -3.31968722
H    7.5508199132    -4.4056577413    -1.7156295093
H    8.7112570976    -4.3976144925    -3.0655736413
C    5.023040681    -0.8537650044    -3.4530988806
H    5.4839500288    -0.2800321916    -2.6299961927
C    3.5091000634    -0.6381404901    -3.4111400309
H    3.0826851623    -0.905124011    -2.4336158044
H    3.0040065993    -1.2384435548    -4.1825178976
H    3.2754815067    0.4209566279    -3.5972464692
C    5.6230240407    -0.4201257397    -4.7889722029
H    6.7178318118    -0.507580336    -4.8102805277
H    5.3665959966    0.6330654353    -4.9838466198
H    5.2123523434    -1.0169229289    -5.6179733289
C    2.357143741    -3.0447514943    1.8266150585
H    3.1459890181    -2.3685659368    2.2004726349
C    1.414275336    -2.240765923    0.9309888819
H    1.9537355101    -1.7384370598    0.1156775175
H    0.909853076    -1.4622267454    1.5231597037
H    0.6413046845    -2.8868263536    0.4889196819
C    1.6233885686    -3.6849971576    3.0032648693
H    2.3031078957    -4.2072537827    3.6900577815
H    0.8629766873    -4.4017819292    2.6563738866
H    1.1019372033    -2.9037482315    3.5785595054
H    5.4041546431    -4.4547601559    -0.9712462278
S    4.0987020457    3.9831890955    4.5528134595
S    6.1980485803    5.5561804918    -0.456429697
S    1.8954309221    -5.6118825012    0.0551322206
S    4.6187402678    -3.7847561692    -4.5513390155
112
C36H64Cl2Ir2P4S4 --> [(iPrPSCSP)Ir(H)(Cl)] dimer S-bridged @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir    -0.0245206125    0.9962252919    9.0753421847
Cl    -1.7120472854    0.1021973648    7.4539394413
S    0.7614955484    4.3988638621    9.2364124297
S    2.0174731366    -0.6530703562    11.3375734027
P    1.2891373914    -0.8913296389    9.3038872495
P    -0.774330145    3.1094414335    8.5461001624
C    1.6927831453    3.2453595895    10.2242206208
C    2.7259250114    3.8284503657    10.9737168501
H    2.9046313989    4.9036237981    10.9050846059
C    3.5224177753    3.0441932289    11.8053825265
H    4.3279830622    3.4988228336    12.3836728884
C    3.2699030233    1.6780443154    11.8997059237
H    3.8707419575    1.0438127355    12.5507251974
C    2.2246505948    1.1179867401    11.1556587561
C    1.395219421    1.8532068706    10.2669154361
C    -2.3563273961    3.6965755537    9.3498769405
H    -2.2946532789    3.164569433    10.3120027555
C    -2.4896826126    5.1859950058    9.6607153694
H    -2.6598999879    5.7870867398    8.7585583211
H    -1.6017300699    5.5797027436    10.1735063929
H    -3.3554228162    5.3338282935    10.3254880954
C    -3.5634510182    3.1399778934    8.5890300848
H    -4.4693822231    3.2677150254    9.201593345
H    -3.4469298846    2.0701791009    8.362963171
H    -3.7201706938    3.6767328527    7.642121771
C    -0.9047605247    3.5092530723    6.7320499874
H    -1.7662705212    2.8935968311    6.4225910326
C    -1.2057337446    4.9842168206    6.4534500584
H    -0.4247810286    5.6440284416    6.8620659136
H    -2.1742333193    5.3003153521    6.857979363
H    -1.232189779    5.1445358423    5.3645564148
C    0.3236835214    3.0421053338    5.9522425543
H    0.4504249603    1.9540766965    6.0072874775
H    1.2428550962    3.5204857207    6.3230529828
H    0.2015263301    3.3205819613    4.89415401
C    0.8078950931    -2.698113966    9.3135015361
H    0.3641152093    -2.806261921    10.3134404635
C    1.9823932642    -3.6713091723    9.1885464818
H    1.6278234542    -4.6819136732    9.4427711742
H    2.8194880869    -3.43368257    9.85891176
H    2.3688399043    -3.7056511432    8.1599841709
C    -0.2809541568    -3.0138715655    8.2846680628
H    0.1107456535    -2.975182808    7.2583836014
H    -1.1221693708    -2.3153137404    8.3473050422
H    -0.6517962062    -4.0346916779    8.4639278759
C    2.8304090697    -0.8520158458    8.2460644528
H    3.4186157834    -1.7207215718    8.5773765425
C    3.6984985749    0.3959010051    8.3862864732
H    4.5517626207    0.3026608087    7.6960115848
H    4.0967980049    0.5208051752    9.4004153821
H    3.1457589366    1.3069422282    8.1178651292
C    2.4144649559    -1.0572274267    6.7834444105
H    1.7853895062    -0.2259949531    6.4324013493
H    1.8641742774    -1.9927652991    6.6214627109
H    3.3191509851    -1.085344973    6.1565970412
H    0.9443999245    1.2804268525    7.8609773425
Ir    0.2523143625    -1.1036073055    13.0906195485
Cl    1.9398410354    -0.2095793783    14.7120222918
S    -0.5337017984    -4.5062458756    12.9295493034
S    -1.7896793866    0.5456883427    10.8283883304
P    -1.0613436414    0.7839476254    12.8620744836
P    1.002123895    -3.216823447    13.6198615707
C    -1.4649893953    -3.352741603    11.9417411123
C    -2.4981312614    -3.9358323792    11.192244883
H    -2.6768376489    -5.0110058116    11.2608771272
C    -3.2946240253    -3.1515752424    10.3605792066
H    -4.1001893122    -3.6062048471    9.7822888447
C    -3.0421092733    -1.7854263289    10.2662558094
H    -3.6429482075    -1.151194749    9.6152365357
C    -1.9968568448    -1.2253687537    11.0103029771
C    -1.167425671    -1.9605888841    11.899046297
C    2.5841211461    -3.8039575672    12.8160847926
H    2.5224470289    -3.2719514465    11.8539589776
C    2.7174763626    -5.2933770193    12.5052463637
H    2.8876937379    -5.8944687534    13.407403412
H    1.8295238199    -5.6870847571    11.9924553402
H    3.5832165662    -5.441210307    11.8404736377
C    3.7912447682    -3.2473599069    13.5769316483
H    4.6971759731    -3.375097039    12.9643683881
H    3.6747236346    -2.1775611144    13.8029985621
H    3.9479644438    -3.7841148662    14.5238399621
C    1.1325542747    -3.6166350858    15.4339117457
H    1.9940642712    -3.0009788446    15.7433707006
C    1.4335274946    -5.0915988341    15.7125116747
H    0.6525747786    -5.7514104551    15.3038958195
H    2.4020270693    -5.4076973656    15.3079823701
H    1.459983529    -5.2519178558    16.8014053183
C    -0.0958897714    -3.1494873473    16.2137191789
H    -0.2226312103    -2.06145871    16.1586742556
H    -1.0150613462    -3.6278677342    15.8429087503
H    0.0262674199    -3.4279639748    17.2718077231
C    -0.5801013431    2.5907319525    12.852460197
H    -0.1363214593    2.6988799075    11.8525212696
C    -1.7545995142    3.5639271588    12.9774152513
H    -1.4000297042    4.5745316597    12.723190559
H    -2.5916943369    3.3263005564    12.3070499731
H    -2.1410461543    3.5982691297    14.0059775623
C    0.5087479068    2.906489552    13.8812936704
H    0.1170480965    2.8678007945    14.9075781317
H    1.3499631208    2.2079317269    13.8186566909
H    0.8795899562    3.9273096644    13.7020338572
C    -2.6026153197    0.7446338323    13.9198972803
H    -3.1908220334    1.6133395583    13.5885851906
C    -3.4707048249    -0.5032830186    13.7796752599
H    -4.3239688707    -0.4100428222    14.4699501483
H    -3.8690042549    -0.6281871887    12.765546351
H    -2.9179651866    -1.4143242417    14.048096604
C    -2.1866712059    0.9498454131    15.3825173226
H    -1.5575957562    0.1186129396    15.7335603838
H    -1.6363805274    1.8853832855    15.5444990222
H    -3.0913572351    0.9779629595    16.0093646919
H    -0.7166061745    -1.387808866    14.3049843906
56
C18H32ClIrO2P2 --> [(iPrPOCOP)Ir(H)(Cl))]  @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir    4.0854129129    2.1383396517    0.7150648168
Cl    2.9821141434    0.2550625827    -0.5121783628
P    5.1586169657    3.1556961528    -1.0449585653
P    3.2299182971    1.7692497939    2.8166338703
O    6.0133095894    4.4194020306    -0.3238000786
O    3.9693129936    2.9497084369    3.769178693
C    5.0194288772    3.6086266745    1.7094680234
C    5.8560037986    4.5291657721    1.0495010658
C    6.5201849611    5.5554575809    1.7260408161
H    7.1664404154    6.2436518531    1.1793095257
C    6.3284537527    5.6811103972    3.1073630966
H    6.8407760603    6.477862494    3.6493078229
C    5.4825456261    4.8093626102    3.8038508163
H    5.3196860585    4.9157855464    4.8773141357
C    4.835511276    3.7953993146    3.0929744104
C    4.2186780762    4.0620824245    -2.342107843
H    4.970052959    4.6654920364    -2.8788995765
C    3.5685423729    3.065987818    -3.3073235378
H    4.3121285958    2.4607020017    -3.8445437686
H    2.8946651374    2.3801052375    -2.7717816329
H    2.9747472548    3.6129956991    -4.0553059963
C    3.1913953275    5.0028976506    -1.7087990449
H    3.6482985715    5.6780608782    -0.9714161042
H    2.7280081592    5.6206448962    -2.4931855921
H    2.3921184217    4.4367350997    -1.2085001258
C    1.454349097    2.0753858705    3.1925285447
H    1.3876730607    2.0908225659    4.2934947725
C    0.5989420449    0.9321490028    2.6377287621
H    0.841235884    -0.0333228953    3.1036188665
H    -0.4642793201    1.1419789039    2.8296166998
H    0.7356074953    0.8288216622    1.5505320242
C    1.0134497158    3.4375624874    2.6525240652
H    1.6639230048    4.2515294064    3.0027849087
H    1.0133382117    3.4458742701    1.5527006125
H    -0.011328406    3.652002529    2.9922995705
C    3.702498968    0.2269414594    3.7136814728
H    3.1726300764    -0.5648018172    3.155207956
C    5.2115411193    0.0118980082    3.553708357
H    5.5106795707    -0.007802995    2.4951741551
H    5.7824567986    0.8065098168    4.056661519
H    5.5023059965    -0.9490979193    4.0039670168
C    3.2714366904    0.1958993244    5.1807206615
H    2.1805275441    0.2505543289    5.2973540414
H    3.6090837871    -0.7449429877    5.6424601522
H    3.7220087277    1.0258854884    5.7443848302
C    6.5117539906    2.2460694452    -1.9100020373
H    5.9751128931    1.449110734    -2.454414925
C    7.4143991042    1.5957170453    -0.855809149
H    6.8430127729    0.9511297874    -0.171399562
H    8.1760868359    0.9727785903    -1.3483195148
H    7.9366139166    2.3554492657    -0.255465792
C    7.3081002442    3.0969673961    -2.9003399244
H    6.6824683238    3.485687485    -3.7152981557
H    7.7879588413    3.9483280436    -2.3958297292
H    8.1030919979    2.4847056953    -3.3536802271
H    2.9216144088    3.1213163686    0.4867341638
112
C36H64Cl2Ir2O4P4 --> [(iPrPOCOP)Ir(H)(Cl))] dimer µ-Cl bridged @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir    4.1102577877    1.9485110968    0.7213968813
Cl    2.7059776929    0.252227512    -0.615665676
P    5.1765166052    3.0215367468    -1.0185947429
P    3.2422514743    1.6566631393    2.8455566819
O    6.0065925312    4.2940890695    -0.2962973588
O    3.9629266864    2.8674899162    3.7668574346
C    5.0994273003    3.4075364905    1.732387023
C    5.9050863683    4.3556447487    1.0756792451
C    6.5730814591    5.3859770332    1.7446631361
H    7.2038029611    6.0755951088    1.181900988
C    6.3917235082    5.5207394367    3.1240920711
H    6.9075298242    6.317128246    3.6631336277
C    5.5312761438    4.6607429833    3.8125961901
H    5.3410296725    4.778669365    4.8803056978
C    4.8848069728    3.6444645243    3.1020998856
C    4.1901156868    4.0074320813    -2.2347135975
H    4.9398999649    4.585400395    -2.8007087507
C    3.3984617953    3.1154921398    -3.1900948153
H    4.0529326208    2.5251182942    -3.8428277913
H    2.7471544285    2.4221264987    -2.6386148898
H    2.7624242028    3.7411954036    -3.834921623
C    3.2701421363    4.9871929782    -1.5009133714
H    3.8116600819    5.603987733    -0.7709151021
H    2.8040380327    5.6609737183    -2.2362976296
H    2.4648027292    4.4555694747    -0.9737259753
C    1.4726816605    2.0907411995    3.1657575235
H    1.3893510476    2.1374125516    4.2642733961
C    0.52448131    1.0223349946    2.6225631951
H    0.6479302682    0.0601066124    3.1364954264
H    -0.5177504966    1.346073161    2.7669876043
H    0.6841401637    0.8632830793    1.5461081803
C    1.1441177023    3.4729033308    2.5962321852
H    1.8575815566    4.2407596605    2.9258984131
H    1.137879649    3.457524253    1.4968821786
H    0.1406992049    3.773339269    2.9355247662
C    3.6819531058    0.2238801829    3.9385753158
H    3.458857573    -0.6630206025    3.328831465
C    5.1928155861    0.2600723974    4.1991842032
H    5.7679522183    0.3241713109    3.2658692523
H    5.45875886    1.1149971046    4.8354557953
H    5.4948731428    -0.6594341138    4.7219463529
C    2.8952332603    0.1523759991    5.248260209
H    1.8169685544    0.0175675751    5.0900780845
H    3.2547527221    -0.7039341684    5.8405662207
H    3.0468225795    1.0574420566    5.8549226749
C    6.6031191846    2.2343588665    -1.9024538386
H    6.2492072473    1.212031707    -2.095446022
C    7.7909574586    2.1384675393    -0.9369315161
H    7.505356222    1.688625818    0.02313568
H    8.5713731124    1.5071513862    -1.3869109788
H    8.2214955213    3.1303703651    -0.7454380844
C    7.0096953022    2.9036722713    -3.2149790519
H    6.2057467887    2.9014858093    -3.9627938077
H    7.3248581321    3.9448692382    -3.0509821844
H    7.8686765224    2.3656042803    -3.6463247043
H    3.0323400623    3.0723771143    0.5909471432
Ir    4.1957422123    -1.9485110968    -0.7213968813
Cl    5.6000223071    -0.252227512    0.615665676
P    3.1294833948    -3.0215367468    1.0185947429
P    5.0637485257    -1.6566631393    -2.8455566819
O    2.2994074688    -4.2940890695    0.2962973588
O    4.3430733136    -2.8674899162    -3.7668574346
C    3.2065726997    -3.4075364905    -1.732387023
C    2.4009136317    -4.3556447487    -1.0756792451
C    1.7329185409    -5.3859770332    -1.7446631361
H    1.1021970389    -6.0755951088    -1.181900988
C    1.9142764918    -5.5207394367    -3.1240920711
H    1.3984701758    -6.317128246    -3.6631336277
C    2.7747238562    -4.6607429833    -3.8125961901
H    2.9649703275    -4.778669365    -4.8803056978
C    3.4211930272    -3.6444645243    -3.1020998856
C    4.1158843132    -4.0074320813    2.2347135975
H    3.3661000351    -4.585400395    2.8007087507
C    4.9075382047    -3.1154921398    3.1900948153
H    4.2530673792    -2.5251182942    3.8428277913
H    5.5588455715    -2.4221264987    2.6386148898
H    5.5435757972    -3.7411954036    3.834921623
C    5.0358578637    -4.9871929782    1.5009133714
H    4.4943399181    -5.603987733    0.7709151021
H    5.5019619673    -5.6609737183    2.2362976296
H    5.8411972708    -4.4555694747    0.9737259753
C    6.8333183395    -2.0907411995    -3.1657575235
H    6.9166489524    -2.1374125516    -4.2642733961
C    7.78151869    -1.0223349946    -2.6225631951
H    7.6580697318    -0.0601066124    -3.1364954264
H    8.8237504966    -1.346073161    -2.7669876043
H    7.6218598363    -0.8632830793    -1.5461081803
C    7.1618822977    -3.4729033308    -2.5962321852
H    6.4484184434    -4.2407596605    -2.9258984131
H    7.168120351    -3.457524253    -1.4968821786
H    8.1653007951    -3.773339269    -2.9355247662
C    4.6240468942    -0.2238801829    -3.9385753158
H    4.847142427    0.6630206025    -3.328831465
C    3.1131844139    -0.2600723974    -4.1991842032
H    2.5380477817    -0.3241713109    -3.2658692523
H    2.84724114    -1.1149971046    -4.8354557953
H    2.8111268572    0.6594341138    -4.7219463529
C    5.4107667397    -0.1523759991    -5.248260209
H    6.4890314456    -0.0175675751    -5.0900780845
H    5.0512472779    0.7039341684    -5.8405662207
H    5.2591774205    -1.0574420566    -5.8549226749
C    1.7028808154    -2.2343588665    1.9024538386
H    2.0567927527    -1.212031707    2.095446022
C    0.5150425414    -2.1384675393    0.9369315161
H    0.800643778    -1.688625818    -0.02313568
H    -0.2653731124    -1.5071513862    1.3869109788
H    0.0845044787    -3.1303703651    0.7454380844
C    1.2963046978    -2.9036722713    3.2149790519
H    2.1002532113    -2.9014858093    3.9627938077
H    0.9811418679    -3.9448692382    3.0509821844
H    0.4373234776    -2.3656042803    3.6463247043
H    5.2736599377    -3.0723771143    -0.5909471432
112
C36H64Cl2Ir2O4P4 --> [(iPrPOCOP)Ir(H)(Cl)] dimer O bridged @  PBEPBE/GD3BJ/def2tzvp/smd/solvent=dichloromethane
Ir    -0.342590424    -1.7860093156    2.4057343453
 Cl    -2.1461386397    -3.055077325    3.5393421576
 P    0.2999519424    -3.228057695    0.7251972169
 P    -0.2645688145    -0.011059622    3.8673962711
 C    1.573294242    0.4921635812    2.1061089016
 C    2.5644638268    1.2762362287    1.509753887
 H    2.9423552694    2.164082072    2.0177828888
 C    3.0279816049    0.9171310907    0.2407983339
 H    3.7681063842    1.5389378206    -0.2624983629
 C    2.5600743218    -0.2412582277    -0.398729709
 H    2.9785165591    -0.5600155602    -1.3522868108
 C    1.6282714504    -1.0450542544    0.2697306466
 C    1.0641776957    -0.6728482523    1.5032791758
 C    -1.6085877715    1.2546709866    3.7487648932
 H    -1.6194891959    1.4725998564    2.6662090621
 C    -1.3378416066    2.5530905515    4.5094759794
 H    -1.36550115    2.3917865698    5.5970529495
 H    -0.3672189487    2.9935108349    4.2456840909
 H    -2.1205648991    3.2881910972    4.2649286412
 C    -2.9507242317    0.6290696624    4.1400017039
 H    -3.7653842143    1.3361649662    3.9211148509
 H    -3.1452689629    -0.3083368627    3.6003716562
 H    -2.9854563146    0.4063657132    5.2176365156
 C    0.0991788611    -0.2345107474    5.6736246468
 H    -0.8782707105    -0.0428641539    6.1504130068
 C    1.1255007562    0.7669658669    6.2153662261
 H    2.1170143853    0.5845172335    5.7783232822
 H    0.8549898835    1.8107898623    6.0160653389
 H    1.2069246278    0.6380780135    7.305741059
 C    0.5156325044    -1.6743418719    5.987396931
 H    -0.2394529082    -2.3974885917    5.6517905778
 H    1.470450303    -1.9245798488    5.5003144616
 H    0.652560022    -1.787259225    7.074201404
 C    -0.8463678043    -3.8976396145    -0.5589518696
 H    -1.1782972064    -2.9578687051    -1.0312382892
 C    -0.1664266198    -4.7656217974    -1.618133184
 H    -0.8708848021    -4.9520660055    -2.443782274
 H    0.7253302866    -4.2837269761    -2.0414911299
 H    0.127592227    -5.7430682424    -1.2082582349
 C    -2.0779732927    -4.5707515861    0.0521398699
 H    -1.8358402915    -5.5548629411    0.4773875308
 H    -2.5246891942    -3.9627612041    0.8512760976
 H    -2.8342502901    -4.7261736123    -0.7326922995
 C    1.495939902    -4.5701137029    1.1619697107
 H    1.7984859437    -5.012145307    0.1982009008
 C    2.7402412473    -4.0031992267    1.8490069306
 H    3.4685302109    -4.8142579051    2.0036521505
 H    3.2275234035    -3.22115025    1.2506081393
 H    2.4954509589    -3.5787828689    2.8336832317
 C    0.8144752364    -5.6381846855    2.0226652967
 H    0.4150707435    -5.2032308903    2.9509411551
 H    -0.0124435681    -6.1354287266    1.4985115813
 H    1.5497295222    -6.4097419851    2.2983912304
 H    0.766303364    -2.4170962138    3.2683581801
 Ir    0.491616481    1.5264395344    -2.1541123163
 Cl    2.4990489958    2.6854664487    -3.0366890013
 P    -0.2846580186    3.1351040512    -0.6946110409
 P    0.3156488946    -0.1865987786    -3.6739827255
 C    -1.6782257585    -0.5505866324    -2.0419556865
 C    -2.8229376319    -1.1977391253    -1.5646394596
 H    -3.1939174921    -2.0940405822    -2.0636214964
 C    -3.467675759    -0.6790545066    -0.4359571474
 H    -4.3495542834    -1.185322176    -0.0402658786
 C    -3.0073443324    0.4901750867    0.1825587264
 H    -3.528892749    0.9183310635    1.0395064149
 C    -1.8805843289    1.1274853378    -0.3462863347
 C    -1.161535986    0.6110093767    -1.4404494927
 C    1.5413630868    -1.5680648537    -3.7927968141
 H    1.5367938584    -1.9241213381    -2.7473859353
 C    1.1031736436    -2.7158670377    -4.7034998709
 H    1.1333792486    -2.4203410802    -5.7625938862
 H    0.0889226056    -3.0661953858    -4.4688439981
 H    1.7914780634    -3.5668130829    -4.5801047098
 C    2.950104699    -1.0634435832    -4.1253328676
 H    3.6918110565    -1.8244220266    -3.8386938812
 H    3.1930964269    -0.1270105944    -3.6021123672
 H    3.0642895173    -0.880882908    -5.2028772446
 C    -0.237089373    0.2279308187    -5.3900408691
 H    -0.431502528    -0.7469762478    -5.8678271949
 C    -1.5435745655    1.0254762341    -5.3669623174
 H    -1.3831889906    2.0416415481    -4.9773944109
 H    -2.3193411781    0.5415952693    -4.7577809641
 H    -1.9274920636    1.1197681277    -6.394424714
 C    0.8567893471    0.9719569907    -6.1618437914
 H    0.4641077385    1.2823542271    -7.1423833611
 H    1.7438565472    0.3505816271    -6.3394697466
 H    1.1792902202    1.873969862    -5.6204447222
 C    0.6298518062    3.9182095228    0.7061672464
 H    0.9067559227    3.023075873    1.2866318623
 C    -0.2210912386    4.8316029414    1.5896371711
 H    0.3367683854    5.0707427978    2.5086460045
 H    -1.1690424903    4.3618846843    1.8848608763
 H    -0.4452213703    5.7835721823    1.0866296016
 C    1.9209251887    4.5942324389    0.2368228644
 H    1.7145278107    5.5632908758    -0.2394896666
 H    2.4721444242    3.9740921361    -0.4844096848
 H    2.5720576219    4.7855267832    1.10359088
 C    -1.2889086098    4.4795560083    -1.489530229
 H    -1.5980390012    5.1374805911    -0.6613188354
 C    -2.5495620363    3.9261555508    -2.1581658064
 H    -3.1357732008    4.7637557024    -2.567154875
 H    -3.1887126299    3.3791031888    -1.4524958553
 H    -2.3038353928    3.2518773291    -2.9914761936
 C    -0.4394688774    5.2794724357    -2.4818670402
 H    -0.0943076692    4.6397636448    -3.3069497701
 H    0.4470359245    5.7304189595    -2.0168132245
 H    -1.0463584157    6.0926467259    -2.9092360163
 H    -0.3812113309    2.2847211867    -3.1733836907
 O    -1.0248055283    -1.0735697026    -3.1432349249
 O    -1.4620696302    2.3241301208    0.2136014832
 O    1.2614929416    -2.2586835596    -0.2836783079
 O    1.0694560796    0.8768431312    3.3369539933
 85
 C42H35ClIrP3S3 --> [(PhPSCSP)Ir(PPh2SH)] @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=toluene
Ir    4.2732290283    4.3840324117    3.5858400867
Cl    2.5885654824    3.1982884451    2.1575109975
P    5.9693476378    3.5042707974    2.3143263595
P    2.5933039255    5.6763535954    4.4634710111
P    4.4588723329    2.7404433273    5.3503256241
C    5.6336700008    5.6167614785    4.4829024876
S    7.7497470489    4.3131126148    3.1484489342
C    6.2788847075    1.7043758533    2.2576976709
C    6.02876826    4.0057682237    0.5536785563
S    3.5602616072    7.1075857958    5.6818925074
C    1.6011870784    6.686447844    3.2945202195
C    1.2571855544    4.9875264828    5.5059496622
S    6.4509727544    2.4150050225    6.0267401709
C    3.7908651402    1.0602655051    5.0391646399
C    3.7696513376    3.1281339348    7.0172125176
C    7.0298117575    5.5236189921    4.2482568213
C    5.2570708961    6.6949618179    5.3281153252
C    5.1933748909    0.8783651704    1.9213677043
C    7.5362441016    1.1344388873    2.498608148
C    5.8480017985    5.3605683465    0.2338489117
C    6.2718660876    3.0821964202    -0.4712248613
C    1.8171756303    6.6425642458    1.91291508
C    0.6069600963    7.5326790347    3.8129075388
C    0.3676245313    4.0988358562    4.8770734579
C    1.0672842898    5.3256056034    6.849421968
C    4.528476226    -0.110970546    5.2473282575
C    2.4644544488    0.9684068741    4.5870817737
C    2.7916610538    2.3406098107    7.6369175649
C    4.292730177    4.2381928438    7.700826352
C    7.9736013064    6.3664911861    4.8518753619
C    6.1870863188    7.5436042962    5.947454914
H    4.2088665037    1.3215068823    1.7551359385
C    5.3746549378    -0.5005646255    1.8200679295
C    7.7066244303    -0.2475944713    2.4046174258
H    8.3855807355    1.7632952419    2.7701303714
H    5.6578140932    6.0856383193    1.0270466418
C    5.9079502813    5.7819241165    -1.0920217959
C    6.3223815188    3.5089101618    -1.8005272877
H    6.416814372    2.027658921    -0.237498559
H    2.5637568778    5.9615775988    1.5049076143
C    1.0562403856    7.4462194447    1.0605691588
C    -0.14160529    8.3408559765    2.9600285645
H    0.4140657651    7.559278365    4.8873292292
H    0.5160751767    3.8380572621    3.8266028799
C    -0.6927065908    3.5512280549    5.5968706126
C    -0.0061965423    4.7836110648    7.5596339211
H    1.7658173219    5.999943692    7.345430637
H    5.5654128767    -0.0433011171    5.5782394126
C    3.9466230752    -1.3580431483    5.0156597666
C    1.8854782115    -0.2807214832    4.3606940622
H    1.8903393827    1.8746368402    4.4014065724
H    2.3761920629    1.4745478293    7.1225863218
C    2.3489090981    2.65526714    8.9238109401
C    3.8484566566    4.5468256025    8.9849664398
H    5.0681308678    4.8460672091    7.2341067526
H    9.0360775442    6.2411707656    4.6365353545
C    7.5486744325    7.3675635567    5.7202246184
H    5.8403203181    8.3488557525    6.5976330923
H    4.523526484    -1.1346824733    1.5677686652
C    6.6285448242    -1.0661713202    2.0609722883
H    8.6879756691    -0.6833678309    2.5996636137
H    5.7669607707    6.8378016033    -1.3292369618
C    6.1410531745    4.855901679    -2.1138355242
H    6.5035874709    2.7798905248    -2.592198619
H    1.2256658838    7.3964481106    -0.0164621818
C    0.0822347333    8.299348173    1.5802964727
H    -0.9060105665    9.0011892441    3.3733023471
H    -1.3755598415    2.8563721553    5.1046448363
C    -0.8853037442    3.8962207078    6.9381048652
H    -0.1463038355    5.0522072967    8.6079102123
H    4.5343059688    -2.2638309059    5.1759570497
C    2.624572744    -1.4467076972    4.5742248393
H    0.8543010546    -0.3391453519    4.007619344
H    1.5871935601    2.0319915406    9.3955524134
C    2.8772663882    3.7536637695    9.6026055753
H    4.2680736921    5.4094767689    9.5058330526
H    8.2756277903    8.0238046995    6.200448074
H    6.7650029486    -2.1466956282    1.9886992473
H    6.1797434601    5.1866259102    -3.1531917415
H    -0.5092207441    8.9278822027    0.9120366162
H    -1.7204595829    3.4712145412    7.4977168528
H    2.1719279061    -2.4232146885    4.3917271164
H    2.5349147242    3.9919099618    10.6113676568
H    7.0573422808    2.863993997    4.8879669069
H    4.2282269661    5.5107990364    2.4378130345
60
C30H24ClIrP2S2 --> [(PhPSCSP)Ir(H)(Cl)] @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=toluene
Ir    0.0021063293    -0.3253440549    -0.2693959589
H    0.0017620837    -1.6211124757    -1.1103101378
C    0.0094666549    0.5799054547    -2.0925655837
C    1.2060662195    0.9181969636    -2.7910590207
C    -1.1815000254    0.9233903464    -2.7981164095
C    1.2197548704    1.6093334195    -4.0107488822
C    -1.1849717594    1.6145654862    -4.0178560175
C    0.0199525069    1.9653901031    -4.6205966365
H    2.1704909578    1.8610913535    -4.4840000371
H    -2.1317894841    1.8704524932    -4.4967148675
H    0.0239297889    2.5072314571    -5.5674054404
S    -2.8048400315    0.4357633383    -2.2337121236
S    2.8239060058    0.4235267201    -2.2170728876
P    2.2785676842    -0.1638801783    -0.2688596345
P    -2.2735915992    -0.1539371242    -0.2823019831
Cl    -0.0066694477    -1.3196983074    1.9619667826
C    -3.3850812952    -1.547694199    0.0677893698
C    -2.8674041618    -2.8497375015    0.0687330732
C    -4.7512031865    -1.3344811451    0.3077009047
C    -3.7150706866    -3.9331686531    0.3009753261
H    -1.7999373479    -3.0032127408    -0.0930897988
C    -5.593434738    -2.4223970943    0.5340878787
H    -5.1528080604    -0.319556013    0.3241699029
C    -5.0763940775    -3.7211195351    0.530544532
H    -3.3084436279    -4.9457076517    0.3103782364
H    -6.6560185481    -2.2554192134    0.7183976303
H    -5.7370886976    -4.5702013369    0.7143124015
C    -2.8170047489    1.1784511651    0.8470129216
C    -3.0168508193    2.4892324344    0.3953864066
C    -2.9204806657    0.8877835513    2.2178148645
C    -3.3351258008    3.4994013798    1.3047765354
H    -2.9339139929    2.7125923517    -0.6697172297
C    -3.2422825731    1.9014153117    3.1190715743
H    -2.7341458253    -0.1255206643    2.5764713271
C    -3.451164814    3.2071331574    2.665294051
H    -3.4951650859    4.517714357    0.9462268308
H    -3.3250402062    1.6699742416    4.1823283942
H    -3.7021444718    3.9977600957    3.3745641167
C    3.3818734459    -1.5624810907    0.0877430461
C    2.8584976689    -2.8622427935    0.0856943746
C    4.7474919297    -1.3552452715    0.3356280495
C    3.7000364709    -3.9493668019    0.3229152371
H    1.7913318018    -3.0110466584    -0.0823578281
C    5.5836097642    -2.4468300055    0.5669605158
H    5.1534399155    -0.3420894878    0.354415272
C    5.0609111677    -3.743274355    0.5604297201
H    3.2889272648    -4.9601134124    0.3299675617
H    6.645820258    -2.2845012267    0.7574709007
H    5.7167930226    -4.5952341088    0.748076721
C    2.8211124777    1.1661076808    0.863696615
C    3.0292570178    2.4760280601    0.413321129
C    2.9152956012    0.8749555773    2.2350652156
C    3.3465491066    3.4847874201    1.3246170616
H    2.9535327964    2.6997753177    -0.6522384813
C    3.2361762332    1.8871631622    3.1382491133
H    2.7224965331    -0.1375470251    2.5925665113
C    3.4533454649    3.1919811528    2.6857758346
H    3.513080385    4.502410951    0.9670677808
H    3.3116997871    1.6553357587    4.2019601054
H    3.7035697844    3.9814971343    3.3965486824
25
C12H11PS --> Ph2PSH @ PBEPBE/GD3BJ/def2tzvp/smd/solvent=toluene
P    -0.0775102707    2.0195863529    0.8015926589
 S    -0.9636996354    3.0069918496    2.4838187193
 C    -0.6069905809    3.0261837624    -0.6488301021
 C    1.6521949036    2.6112247606    1.0296520442
 C    -1.620196922    3.9908219246    -0.6188284897
 C    0.0001814042    2.7123628726    -1.8782369878
 C    2.1134656276    3.8613477733    0.5908661708
 C    2.5418037412    1.7428420954    1.6820580905
 H    -2.0990299902    4.2363002921    0.3311124641
 C    -2.0102169819    4.6429739015    -1.7921057901
 C    -0.3849723056    3.3694850738    -3.0455820655
 H    0.7850302762    1.9524135454    -1.9202062293
 H    1.4335224242    4.5413153813    0.0749478807
 C    3.4400698683    4.2364207174    0.8078700246
 C    3.8668403124    2.1213184176    1.9007836471
 H    2.189477822    0.7649771063    2.0189179254
 H    -2.7991170002    5.3966821185    -1.7527897328
 C    -1.3931845082    4.3380362188    -3.0060561496
 H    0.1011267773    3.1220682406    -3.9911803905
 H    3.7893074072    5.212126934    0.4646576822
 C    4.3181620099    3.3689345416    1.4630216366
 H    4.5500396424    1.437805696    2.4081552085
 H    -1.6979011802    4.8493869114    -3.920794229
 H    5.3558494821    3.663971856    1.6288030979
 H    -1.8822453234    2.0355496565    2.7029579155