71
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_1 
C            5.88473658      6.1256231931     -2.9864591093  
C            5.99414381      4.8223927118     -2.4839420251  
C            6.12316624      3.7505998047     -3.3847123436  
C            6.16107289      3.9786498939     -4.7648606928  
C            6.04316546      5.2889982380     -5.2550817291  
C           5.897317000      6.3659690047     -4.3681050397  
H           6.268335948      3.1438699483     -5.4472614229  
H           5.814340448      7.3794346105     -4.7383541703  
O           5.777081918      7.1981488161     -2.1361428662  
O           6.192118674      2.4555285081     -2.9370591419  
P           6.397040688      7.1396245242     -0.5524100665  
P           5.474534679      1.9924497569     -1.4692006203  
Ir          5.992222473      4.4183717891     -0.3883525267  
C           7.964993953      8.2027770745     -0.7760917127  
C           8.743404315      8.2495704844      0.5525561085  
H           8.916627858      7.2444240044      0.9448425911  
H           9.719106105      8.7209304295      0.4084812279  
H           8.223760196      8.8183244547      1.3230822106  
C           7.646873140      9.6159923786     -1.2887510776  
H           7.186070182     10.2329987623     -0.5160341795  
H           8.564229421     10.1240935756     -1.5978176708  
H           6.979108994      9.5860809839     -2.1521375912  
C           8.821647638      7.4583786749     -1.8202307945  
H           9.793150239      7.9438120697     -1.9431883837  
H           8.999933749      6.4204622404     -1.5288408109  
H           8.337025878      7.4448565482     -2.7984862611  
C           3.687376265      1.5893825100     -2.0318728685  
C           6.528086058      0.4502196289     -1.1131956563  
C           3.021240290      0.6089930676     -1.0512239041  
H           3.400176204     -0.4061795964     -1.1817180022  
H           3.175377545      0.9040930661     -0.0106457142  
H           1.943035936      0.5672958237     -1.2249720428  
C           2.925039658      2.9298705795     -1.9797661862  
H           2.969034004      3.3782755316     -0.9840215846  
H           3.337311059      3.6560371308     -2.6823011690  
H           1.871942033      2.7872961121     -2.2366550174  
C           3.629428529      1.0400224518     -3.4700756013  
H           2.589229256      0.8789343445     -3.7653129826  
H           4.063393099      1.7384433916     -4.1863913964  
H           4.147961072      0.0897865136     -3.5830248408  
C           6.509268591     -0.5543668464     -2.2766876546  
H           6.699706995     -0.0639669502     -3.2333636271  
H           7.280103634     -1.3162470050     -2.1340847193  
H           5.553841379     -1.0772323255     -2.3421995977  
C           6.066389761     -0.2022863199      0.2030022352  
H           5.094359473     -0.6863593628      0.1121368746  
H           6.777512566     -0.9714582032      0.5143512202  
H           6.000129794      0.5313941663      1.0100498979  
C           7.958358033      0.9917929960     -0.9223968386  
H           8.649715790      0.1811922210     -0.6781377689  
H           8.322843431      1.4786643447     -1.8298119348  
H           8.001819365      1.7265554193     -0.1147251281  
C           5.001594706      8.1081954480      0.3360608438  
C           5.520310841      8.6974557918      1.6584175150  
H           6.079566680      7.9590444542      2.2380492367  
H           6.171103381      9.5569175038      1.4872636323  
H           4.689491652      9.0453613483      2.2770436693  
C           4.390193302      9.2129746148     -0.5489083480  
H           3.548096461      9.6834542878     -0.0338794282  
H           5.096742126     10.0047491097     -0.7915530114  
H           4.012788517      8.8079784892     -1.4894382923  
C           3.895346681      7.0855009440      0.6473685479  
H           3.038744429      7.5742925584      1.1202246037  
H           3.539227917      6.5941284239     -0.2614919163  
H           4.252541142      6.3103751669      1.3269884873  
H           7.244509241      4.2966142561      0.3543489394  
H           5.042584427      4.0695641583      0.7348651786  
C           6.074232746      5.5156590071     -6.7535776327  
F           6.132454690      6.8157286539     -7.0789968088  
F           4.981437781      4.9989151642     -7.3393434906  
F           7.141243782      4.9103182102     -7.3023328582 
77
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_1b 
C            5.98135957      4.9094595429     -3.4984859135  
C            5.66362570      3.8296492958     -2.6639308123  
C            5.33693223      2.6101219928     -3.2789695468  
C            5.32580271      2.4572234650     -4.6618404095  
C            5.64984159      3.5664429404     -5.4529907310  
C           5.979158246      4.8017592151     -4.8882540892  
H           5.086252340      1.5010444952     -5.1124879701  
H           6.239296854      5.6485138800     -5.5113772978  
O           6.335341969      6.1192679957     -2.9323277388  
O           5.041472905      1.5142210142     -2.4899622852  
P           6.392561718      6.1449153337     -1.2344116710  
P           5.154542719      1.7636781416     -0.8123528669  
Ir          5.744232883      4.0001547057     -0.6189514263  
C           8.230799355      6.5665963801     -0.9994438196  
C           8.578273393      6.5217044688      0.5018010010  
H           8.306132190      5.5591047361      0.9437465604  
H           9.660083137      6.6580517146      0.6199252995  
H           8.084906428      7.3139573622      1.0717097220  
C           8.637116612      7.9249458910     -1.5998578480  
H           8.238484578      8.7673762860     -1.0277881260  
H           9.730669800      8.0105476198     -1.5805463942  
H           8.314316385      8.0223544047     -2.6400990600  
C           9.017231527      5.4528401571     -1.7274717001  
H          10.089090384      5.6072551296     -1.5536733207  
H           8.745474586      4.4623881815     -1.3534590533  
H           8.842796272      5.4749455673     -2.8065096401  
C           3.411405043      1.1636118699     -0.3219998924  
C           6.502971826      0.4911206935     -0.3973739878  
C           3.340249250      0.9595433969      1.2039139405  
H           3.906641320      0.0821262407      1.5305064103  
H           3.707536311      1.8348241275      1.7496097445  
H           2.295393312      0.7990404869      1.4967069448  
C           2.418261359      2.2790822282     -0.7231462665  
H           2.645258195      3.2214839642     -0.2232445033  
H           2.428190039      2.4597333331     -1.8022310516  
H           1.403911149      1.9660106787     -0.4433553227  
C           2.975041145     -0.1191569174     -1.0564675418  
H           1.914952095     -0.3024798615     -0.8417805735  
H           3.087922263     -0.0170814076     -2.1382119781  
H           3.529861471     -1.0022197609     -0.7348926452  
C           6.107569171     -0.9608465787     -0.7235545426  
H           5.738746594     -1.0617302140     -1.7480539809  
H           6.991815032     -1.6023188705     -0.6226378252  
H           5.349235835     -1.3481369119     -0.0374315848  
C           6.888644795      0.6216132482      1.0897768751  
H           6.076511601      0.3317545167      1.7622097939  
H           7.738049607     -0.0410094386      1.2955124669  
H           7.188360690      1.6444463599      1.3344091061  
C           7.725480149      0.8708154305     -1.2631814212  
H           8.562028202      0.2125298849     -0.9990626584  
H           7.519529378      0.7448753826     -2.3295105131  
H           8.031759017      1.9056070458     -1.0897358676  
C           5.278414826      7.6678836990     -0.9514965567  
C           5.418714367      8.1576305863      0.5027093715  
H           5.291784211      7.3408958584      1.2200709735  
H           6.385630726      8.6359307353      0.6863017677  
H           4.642164324      8.9053499983      0.7062995331  
C           5.555517106      8.8219565825     -1.9347697358  
H           4.776991287      9.5846164354     -1.8091300317  
H           6.517497786      9.3069094721     -1.7603656520  
H           5.527105131      8.4775384554     -2.9710509023  
C           3.819343111      7.2116281857     -1.1844360691  
H           3.151003350      8.0659149351     -1.0145761702  
H           3.664624968      6.8582879037     -2.2082554342  
H           3.534243304      6.4073704190     -0.5051244269  
H           7.162253182      3.6623524922      0.0639496112  
H           4.278188116      4.4589150433     -0.1194853753  
C           5.595557308      3.4124776028     -6.9475509629  
F           6.249680633      4.4019770289     -7.5961747142  
F           4.320869870      3.4196619051     -7.4108258859  
F           6.138155656      2.2396943892     -7.3555963862  
N           4.815664661      4.5319656657      1.7171538334  
C           4.465283712      4.9569703126      2.7582129113  
C           4.086202684      5.6175506916      3.9933342544  
H           2.985481430      5.5917923007      4.1186485045  
H           4.557827164      5.1066630031      4.8560902186  
H           4.423240729      6.6723882718      3.9678622005 
80 
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_TS   
Ir          -0.00035512     -0.2775317008      0.0137971079 
P            2.32897685      0.1624264438     -0.0128109406 
P           -2.32928971      0.1651174146      0.0194351075 
O            2.39211170      1.8328853603     -0.1468491805 
C            1.18455629      2.5072773689     -0.0522341496 
C            1.21617573      3.8980216185     -0.0983293926 
H            2.16246801      4.4224747021     -0.1582551828 
C            0.00262193      4.5904558159     -0.0913230124 
C           -1.21207479      3.9010735940     -0.0678951096 
H          -2.158326590      4.4275051636     -0.1036146860 
C          -1.182361285      2.5095888333     -0.0238024521 
C           0.001062168      1.7626351143      0.0422084594 
O          -2.393118903      1.8373931978     -0.0914814001 
C           3.340874975     -0.0461708832      1.5926458723 
C           2.657807968      0.8646859483      2.6418418823 
H           1.597030839      0.6537641961      2.7717133658 
H           2.777638971      1.9195140555      2.3818272531 
H           3.144937609      0.6999851281      3.6104567552 
C           4.804756317      0.4206971696      1.4681167969 
H           5.250079916      0.4259671643      2.4707167017 
H           4.877027982      1.4367607884      1.0711997842 
H           5.412450821     -0.2468316428      0.8517378936 
C           3.311539977     -1.5163561836      2.0553852043 
H           3.916092479     -2.1602250636      1.4099479634 
H           2.302781462     -1.9285883928      2.0951240266 
H           3.735238676     -1.5792955349      3.0646578395 
C           3.349927690     -0.3255739599     -1.5510361841 
C           4.528380852      0.6395231236     -1.8085197596 
H           5.307271440      0.5809270001     -1.0491699048 
H           4.185884527      1.6751955803     -1.8677889182 
H           4.987848933      0.3794018020     -2.7699861152 
C           3.854715018     -1.7739543684     -1.3996391585 
H           4.292728511     -2.1038090252     -2.3494045973 
H           3.041212645     -2.4660389000     -1.1552196742 
H           4.628206251     -1.8677162364     -0.6330633425 
C           2.417900943     -0.2523971491     -2.7799886902 
H           3.009451014     -0.4664523866     -3.6786360327 
H           1.976762375      0.7417575311     -2.8965756827 
H           1.603559823     -0.9768744087     -2.7202562307 
C          -3.322615963     -0.0659690339      1.6329196076 
C          -2.633968361      0.8375479881      2.6846091232 
H          -3.108204309      0.6581297522      3.6569989959 
H          -2.764400948      1.8942734803      2.4379284409 
H          -1.570137306      0.6333652939      2.7994273861 
C          -3.277545840     -1.5410601854      2.0786574659 
H          -2.264477221     -1.9434086741      2.1105874500 
H          -3.878034939     -2.1835810137      1.4280156401 
H          -3.697320005     -1.6195413459      3.0885337892 
C          -4.791204519      0.3916806316      1.5306903837 
H          -5.401030265     -0.2718568509      0.9121278738 
H          -4.875481935      1.4123833537      1.1482648934 
H          -5.225449319      0.3804496257      2.5380991173 
C          -3.368511069     -0.3033085996     -1.5131111314 
C          -3.868523715     -1.7547933863     -1.3756734248 
H          -4.318913113     -2.0719589480     -2.3240148870 
H          -4.631316466     -1.8615512405     -0.6001121639 
H          -3.050352489     -2.4485353879     -1.1526049695 
C          -4.552039915      0.6626908655     -1.7424951543 
H          -4.212785603      1.7000721260     -1.7896073105 
H          -5.322549185      0.5904039484     -0.9758556780 
H          -5.021440103      0.4162714316     -2.7027600445 
C          -2.452647105     -0.2109385798     -2.7529942610 
H          -1.638226266     -0.9367303867     -2.7157215793 
H          -2.012425116      0.7847163266     -2.8602420982 
H          -3.056135817     -0.4108348179     -3.6469503035 
N          -0.002944701     -2.3851494270     -0.1649308659 
C          -0.003979748     -3.5344225775     -0.0330374730 
C          -0.003963641     -4.9560505308      0.2775017348 
H           0.874565594     -5.4474790246     -0.1496410950 
H           0.019010968     -5.0510885173      1.3682664643 
H          -0.905676475     -5.4381253476     -0.1103931054 
H          -0.010301727     -0.0363345574     -1.5663226255 
H           0.011590550     -0.6965284686      1.7651056800 
C           0.026735325     -1.5195731247      3.0473229085 
O           0.024661074     -2.6900855373      2.7506403888 
O           0.035208715     -0.7091173587      3.9343731748 
C           0.010160329      6.0908729743     -0.0590514977 
F          -1.109892745      6.6198195308     -0.6045269732 
F           0.086382782      6.5710797140      1.2070080354 
F           1.066748259      6.6091736479     -0.7291592834  
80 
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_2 
C            6.03843107      4.8570441146     -3.5061022669  
C            5.65780415      3.8240695036     -2.6388112968  
C            5.34228709      2.6051661792     -3.2541635905  
C            5.42164683      2.3950614792     -4.6269078587  
C            5.82474778      3.4588805826     -5.4399488782  
C           6.133086038      4.7049222487     -4.8863292603  
H           5.182554068      1.4256332720     -5.0482461670  
H           6.447660496      5.5338084887     -5.5092947923  
O           6.349063533      6.0996617558     -2.9689181573  
O           4.940344128      1.5400076683     -2.4596219141  
P           6.327124494      6.1964006868     -1.2939071714  
P           4.971929548      1.8095079564     -0.8030998843  
Ir          5.564111765      4.0775510310     -0.6231053637  
C           8.168074773      6.5736604350     -0.9294758865  
C           8.421712651      6.3472381259      0.5749307447  
H           8.136909844      5.3341125760      0.8696472367  
H           9.490777915      6.4790969900      0.7825038335  
H           7.876876161      7.0613365244      1.2018299748  
C           8.642911601      7.9823993285     -1.3306137429  
H           8.202777354      8.7703038698     -0.7135976239  
H           9.730122423      8.0362254888     -1.1924054414  
H           8.435744614      8.2003033019     -2.3816947263  
C           8.994595660      5.5509445408     -1.7413970501  
H          10.051089747      5.6587126229     -1.4667044299  
H           8.687302377      4.5246535180     -1.5295713390  
H           8.904364004      5.7283776915     -2.8162223540  
C           3.267300962      1.0560017555     -0.3808081069  
C           6.397836240      0.6448049311     -0.2797364826  
C           3.145914950      0.8866915994      1.1460242211  
H           3.821147653      0.1201796862      1.5381420271  
H           3.347317339      1.8264672497      1.6719251769  
H           2.122840800      0.5811229285      1.3976819505  
C           2.168100665      2.0199416081     -0.8719028353  
H           2.207855711      2.9966166938     -0.3888677430  
H           2.237353524      2.1904309941     -1.9506270348  
H           1.190177182      1.5692325035     -0.6637634290  
C           3.008546311     -0.2858809776     -1.1026252163  
H           1.953110719     -0.5543525687     -0.9709530483  
H           3.199720081     -0.2004886546     -2.1752019262  
H           3.602993276     -1.1107356985     -0.7110461403  
C           6.084348704     -0.8598322208     -0.3750160343  
H           5.737980500     -1.1425474036     -1.3726722798  
H           7.006019485     -1.4212499755     -0.1764529119  
H           5.345308847     -1.1874359385      0.3609004030  
C           6.815555879      1.0013710750      1.1614209813  
H           6.025678151      0.7882814136      1.8895556844  
H           7.689226484      0.3998236515      1.4411355207  
H           7.087247111      2.0572914234      1.2379934784  
C           7.577451128      0.9381493873     -1.2344544500  
H           8.452705810      0.3722263264     -0.8925010581  
H           7.351021566      0.6254357553     -2.2570819632  
H           7.835865814      1.9990516941     -1.2425307027  
C           5.297525490      7.7967988524     -1.1242194678  
C           5.376093573      8.3028632900      0.3288403227  
H           5.083127483      7.5238731212      1.0414994915  
H           6.376348531      8.6571236402      0.5959444362  
H           4.685221526      9.1450182948      0.4589314436  
C           5.727478900      8.9039881338     -2.1136729091  
H           4.969446936      9.6969296672     -2.1002492684  
H           6.681563377      9.3657625170     -1.8611841684  
H           5.788421379      8.5187286731     -3.1345951410  
C           3.831594073      7.4363695373     -1.4346972007  
H           3.222788202      8.3461288316     -1.3644720311  
H           3.723503655      7.0387689126     -2.4482829380  
H           3.425953592      6.6794110377     -0.7298613075  
H           7.157661990      3.6115609563     -0.4238187933  
H           3.960273345      4.5466314630     -0.7682022757  
C           5.863109587      3.2725229175     -6.9267329532  
F           6.734016347      4.1177460228     -7.5268104133  
F           4.654343042      3.4941950789     -7.5041810691  
F           6.223730234      2.0130804850     -7.2727528034  
N           5.411706508      4.3707726956      1.4517147777  
C           5.330459352      4.5375676431      2.5975146830  
C           5.231118472      4.7467004806      4.0372002469  
H           4.229475352      4.4832421374      4.3907408171  
H           5.964168261      4.1265487831      4.5623601619  
H           5.422681103      5.7963038653      4.2801723282  
C           2.840724829      4.9354226433     -0.6210469762  
O           2.504439862      5.9462507475     -0.7501116623  
O           1.682334261      4.6129025106     -0.3013832453 
76 
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_3  
C            6.00407604      4.9039221544     -3.5652593586  
C            5.61652101      3.8480242851     -2.7262452579  
C            5.36510590      2.6203452504     -3.3603594553  
C            5.39008419      2.4606585884     -4.7414595286  
C            5.72259562      3.5647517982     -5.5295083998  
C           6.043635632      4.7954821658     -4.9506212328  
H           5.178263821      1.4950003921     -5.1841123353  
H           6.342429082      5.6421702024     -5.5567901021  
O           6.408283898      6.0985603362     -3.0005423938  
O           5.108384157      1.5036498948     -2.5857818837  
P           6.363140522      6.2175272945     -1.3297684610  
P           5.049162288      1.7359979621     -0.9276281133  
Ir          5.619611538      4.0333412191     -0.7100631878  
C           8.171246165      6.6984091231     -0.9660704772  
C           8.275028760      7.3103046877      0.4455459098  
H           7.828865777      6.6623534496      1.2087580363  
H           9.332188794      7.4377473480      0.7034051053  
H           7.805100243      8.2950081572      0.5095238961  
C           8.751763464      7.6558295086     -2.0312752764  
H           8.306324045      8.6489788925     -2.0083963454  
H           9.823985261      7.7737074475     -1.8385107693  
H           8.635810924      7.2504954444     -3.0390669515  
C           9.003795117      5.3957551126     -1.0095581859  
H          10.061060675      5.6522289571     -0.8838812351  
H           8.727383454      4.7046459991     -0.2084269495  
H           8.903038619      4.8766662597     -1.9681878011  
C           3.239113880      1.2407958013     -0.6195188339  
C           6.363171423      0.5097294263     -0.2948481575  
C           2.975692455      1.1747295662      0.8953557226  
H           3.537706138      0.3654028395      1.3725762394  
H           3.221049223      2.1119284202      1.4017591269  
H           1.912242143      0.9714250603      1.0664038659  
C           2.406689948      2.3904988483     -1.2400242779  
H           2.682889603      3.3814354105     -0.8656409700  
H           2.495587453      2.3982822990     -2.3287248848  
H           1.351441957      2.2280117817     -0.9915362125  
C           2.805257598     -0.0711210743     -1.3088550971  
H           1.709479547     -0.1060846218     -1.3038406326  
H           3.127495608     -0.1098738943     -2.3525106173  
H           3.157438476     -0.9640043741     -0.7951544730  
C           5.978371020     -0.9781865724     -0.3958057622  
H           5.646666480     -1.2579363009     -1.3984744334  
H           6.866163526     -1.5772890131     -0.1635811602  
H           5.206635692     -1.2587114673      0.3237563308  
C           6.665133827      0.8706568889      1.1762923006  
H           5.789980329      0.7465370360      1.8232608280  
H           7.448098349      0.2047117301      1.5553271939  
H           7.019770155      1.9009745577      1.2757309053  
C           7.628213332      0.7347209231     -1.1565987116  
H           8.434704624      0.1090444522     -0.7591442189  
H           7.460246848      0.4505585923     -2.1982073193  
H           7.973644735      1.7719105154     -1.1359359967  
C           5.141018341      7.6768349568     -1.1893095859  
C           4.855528545      8.0114575602      0.2858149349  
H           4.502726392      7.1475349462      0.8458169199  
H           5.735845794      8.4115641608      0.7956638876  
H           4.076812784      8.7820467799      0.3284290483  
C           5.594068688      8.9519661685     -1.9261674608  
H           4.760211491      9.6640276987     -1.9195144184  
H           6.439350346      9.4439175049     -1.4405246099  
H           5.847892159      8.7540914474     -2.9703534481  
C           3.836800256      7.1754403745     -1.8558883587  
H           3.059533698      7.9358138242     -1.7171633831  
H           3.972306618      7.0233184220     -2.9283075747  
H           3.462273543      6.2436143274     -1.4194159000  
H           7.081957388      3.5721508812     -0.9238124973  
C           5.705000835      3.4416928984     -7.0288064074  
F           6.642776175      4.2301416524     -7.5972626310  
F           4.507662171      3.8128931502     -7.5347039959  
F           5.933312028      2.1715667778     -7.4242977782  
N           4.820509255      4.4405045275      1.2363014207  
C           4.124579909      4.7041523383      2.1293536272  
C           3.180838477      5.0447003164      3.1865346424  
H           2.196175970      5.1882915012      2.7286364631  
H           3.120609048      4.2375132792      3.9217512820  
H           3.481847242      5.9681641969      3.6889519958 
82 
Ir_POCOP_ tbutyl_CFluorine_Para_Mol_4  
C            6.77616112      4.7431762573     -2.8490991056  
C            6.43936796      3.6549271881     -1.9562405138  
C            6.16151747      2.4713585086     -2.6179146446  
C            6.53334030      2.2037835033     -3.9328421337  
C            7.03068043      3.2528793043     -4.7074721706  
C           7.165389893      4.5347337257     -4.1688805081  
H           6.455056512      1.1987094722     -4.3293920175  
H           7.582337015      5.3481663820     -4.7510114496  
O           6.981943218      6.0046396224     -2.3180089528  
O           5.732726500      1.4013281996     -1.8498547949  
P           6.520057554      6.2333924223     -0.7244311831  
P           5.239999615      1.7590762098     -0.2894221505  
Ir          5.775411658      4.0723681637     -0.0652412376  
C           8.160040751      6.9029941444     -0.0134106887  
C           7.890906365      7.6076221833      1.3303689576  
H           7.335127120      6.9652129109      2.0225207669  
H           8.847460243      7.8534276031      1.8068020254  
H           7.336871568      8.5419020247      1.2073749010  
C           8.883928038      7.8500853889     -0.9962165135  
H           8.363945379      8.7956055929     -1.1444586737  
H           9.875582937      8.0818089774     -0.5892086774  
H           9.022401687      7.3782144026     -1.9717840531  
C           9.096315928      5.6997657984      0.2310239761  
H          10.071474672      6.0782547603      0.5601034088  
H           8.709736103      5.0311815175      1.0013057857  
H           9.254858254      5.1149626803     -0.6802339763  
C           3.419161016      1.2174008109     -0.4615412209  
C           6.296991054      0.5246462217      0.7119022366  
C           2.679733628      1.4538099466      0.8686847935  
H           3.053880970      0.7967526320      1.6623963843  
H           2.749260913      2.4888495996      1.2112717544  
H           1.616492752      1.2223789416      0.7335027920  
C           2.824147442      2.0944450682     -1.5910859806  
H           2.960927814      3.1646474578     -1.4492090039  
H           3.246138914      1.8146176257     -2.5601096318  
H           1.744005118      1.9093994094     -1.6322227617  
C           3.239686654     -0.2491601072     -0.9135037764  
H           2.203261043     -0.3710517779     -1.2506103605  
H           3.888003033     -0.4979866244     -1.7581855289  
H           3.403752622     -0.9717244611     -0.1146514200  
C           5.880845549     -0.9525637746      0.5819543525  
H           5.800738169     -1.2727169372     -0.4597542617  
H           6.650061923     -1.5716511659      1.0595537340  
H           4.937364182     -1.1648083024      1.0892140157  
C           6.221854789      0.9362054928      2.1960265723  
H           5.202819212      0.8660789051      2.5925145880  
H           6.850912693      0.2600493608      2.7874724731  
H           6.577402396      1.9574642124      2.3450203079  
C           7.742218485      0.6464819937      0.1786279021  
H           8.396257306      0.0200644332      0.7970022381  
H           7.815046663      0.2991607211     -0.8551532619  
H           8.114294408      1.6719677895      0.2209480680  
C           5.228143868      7.6150935284     -0.9625912283  
C           4.476691354      7.8612494029      0.3616127363  
H           4.049719014      6.9505937712      0.7840304992  
H           5.120226564      8.3210641130      1.1179617352  
H           3.649367015      8.5555487702      0.1734649568  
C           5.821658261      8.9456641256     -1.4656987232  
H           4.990717942      9.6154146217     -1.7189570636  
H           6.425002808      9.4557051870     -0.7103299805  
H           6.421174332      8.8107119122     -2.3698222513  
C           4.255735191      7.1027410813     -2.0523143209  
H           3.432916402      7.8218748683     -2.1423250536  
H           4.755466426      7.0396098860     -3.0220524431  
H           3.808417378      6.1362225071     -1.8211403018  
C           7.390444591      3.0163139794     -6.1462188836  
F           8.724153271      3.1216879532     -6.3572778279  
F           6.797490210      3.9128138507     -6.9715531006  
F           7.012226596      1.7884928252     -6.5702165995  
N           4.806913190      4.1597329512      1.1201447685  
C           4.103385489      4.2599498874      1.9309986243  
C           3.103354758      4.4988304436      2.9477387298  
H           3.252759520      3.7870927039      3.7963526006  
H           3.195584845      5.5474173449      3.3231340284  
H           2.084565259      4.3481642595      2.5133100788  
N           6.717794020      3.7944264993      0.7148477842  
C           7.693647293      3.3987171713      1.5575287182  
C           8.576652781      3.1769295368      2.2871912241  
H           9.316279412      2.4994411929      1.7916415630  
H           9.086897930      4.1321299804      2.5687622436  
H           8.193311617      2.6828114379      3.2149381786  
H           5.062759542      4.5502433734     -0.4180935627 
74
Ir_POCOP_ tbutyl_CFluorine_Meta_Mol1  
C            6.12979572      6.1444271302     -3.1073429031  
C            5.89629288      4.8537507146     -2.6300175745  
C            5.74116904      3.8257099343     -3.5741114860  
C            5.81541036      4.0849445459     -4.9518561355  
C            6.20824080      6.4274016227     -4.4730365901  
O            6.30485055      7.1747621904     -2.2157783000  
O            5.53036917      2.5456283544     -3.1183441149  
P            6.27051367      6.7439050409     -0.5618248051  
P            5.52660002      2.3375282185     -1.4215071547  
Ir          5.838621706      4.4707922159     -0.5873434025  
C           8.010561739      7.3084091188     -0.0610679459  
C           8.278435906      6.9017994326      1.4024434857  
H           8.126374019      5.8301247706      1.5545845084  
H           9.320645816      7.1370954335      1.6493835911  
H           7.644682933      7.4400241004      2.1121377732  
C           8.250177141      8.8170123052     -0.2522102300  
H           7.700868846      9.4197184682      0.4761646747  
H           9.316914963      9.0273873380     -0.1068879832  
H           7.980313204      9.1469513359     -1.2593248204  
C           8.981234459      6.5350545485     -0.9836404547  
H          10.010523164      6.7613899604     -0.6808062736  
H           8.829882363      5.4545056957     -0.9101614369  
H           8.864489832      6.8309245102     -2.0298056328  
C           3.810594572      1.5467019720     -1.2498643295  
C           6.961603211      1.1087083772     -1.2533743089  
C           3.675019670      0.8948839533      0.1393999951  
H           4.277388733     -0.0139417438      0.2296172606  
H           3.958991962      1.5827088368      0.9424068198  
H           2.628570704      0.6085467432      0.2993525194  
C           2.815548164      2.7269302415     -1.3531220689  
H           2.997169251      3.4747876698     -0.5753661099  
H           2.877363836      3.2222180590     -2.3270375715  
H           1.793970900      2.3446342554     -1.2368101782  
C           3.479320280      0.5335900742     -2.3639310423  
H           2.420825724      0.2571211391     -2.2820792471  
H           3.642632391      0.9607178206     -3.3560700097  
H           4.062052521     -0.3856355245     -2.2871632453  
C           6.739622828     -0.2082098027     -2.0192246431  
H           6.460400393     -0.0297904249     -3.0615398136  
H           7.674572510     -0.7820203843     -2.0168119057  
H           5.975361481     -0.8353538637     -1.5523236844  
C           7.216943993      0.8235737545      0.2408051698  
H           6.389829622      0.2884406476      0.7146379095  
H           8.110388612      0.1943850434      0.3330663986  
H           7.391091888      1.7460450563      0.8006123560  
C           8.199152587      1.8241916011     -1.8426768336  
H           9.078894280      1.1867832300     -1.6939756438  
H           8.090167111      2.0028559920     -2.9155957237  
H           8.380975995      2.7832417981     -1.3497185908  
C           4.887098313      7.9176221512     -0.0083526291  
C           4.895503654      8.0431773254      1.5270689575  
H           4.907758932      7.0640459321      2.0167598412  
H           5.748354597      8.6248395014      1.8893278007  
H           3.986111416      8.5654652300      1.8476874805  
C           4.950519764      9.3069724579     -0.6743723639  
H           4.034373831      9.8564722108     -0.4250311029  
H           5.793705167      9.9055661396     -0.3260353354  
H           5.011906464      9.2274509302     -1.7625956988  
C           3.575908538      7.2254265223     -0.4505626473  
H           2.723662404      7.8414462917     -0.1382864144  
H           3.525746999      7.1135230941     -1.5380230296  
H           3.472418864      6.2346748839      0.0021134322  
H           6.853418581      4.0799687716      0.5488576345  
H           5.218213154      4.2894648930      0.9000601729  
C           6.049356373      5.3919276744     -5.3874433770  
H           6.108411421      5.6074181583     -6.4463149185  
C           5.676719981      3.0298845641     -6.0240770399  
F           4.781169186      3.3758105726     -6.9741720125  
F           6.829476873      2.8109891478     -6.6931631388  
F           5.281488416      1.8247566692     -5.5816879943  
C           6.479782083      7.8306280329     -4.9534489612  
F           6.523900260      7.9345095520     -6.2974855300  
F           5.547256060      8.7210497587     -4.5518122022  
F           7.657120554      8.3231575484     -4.5122579870 
80
Ir_POCOP_tbutyl_CFluorine_Meta_Mol1b  
C            6.11478016      6.1683181271     -3.1312153869  
C            5.90685948      4.8716926661     -2.6528142106  
C            5.76536554      3.8419111600     -3.5873964754  
C            5.82926593      4.0819553479     -4.9713895384  
C            6.18362020      6.4490963584     -4.5074328339  
O            6.27572224      7.1984556443     -2.2381594162  
O            5.56744170      2.5613517373     -3.1438384445  
P            6.25528453      6.7745590749     -0.5794767457  
P            5.54367205      2.3501263026     -1.4436559575  
Ir          5.852669139      4.4856615192     -0.6016350139  
C           7.995445341      7.3536450775     -0.0951867131  
C           8.281913788      6.9233571204      1.3583673880  
H           8.155327963      5.8450734967      1.4877899618  
H           9.319650105      7.1768620868      1.6055187858  
H           7.639825399      7.4326318927      2.0825857013  
C           8.209639748      8.8692808087     -0.2594503985  
H           7.650074698      9.4513161813      0.4780848465  
H           9.272733015      9.0936770520     -0.1090581840  
H           7.936069466      9.2105092261     -1.2616223548  
C           8.969383594      6.6171435799     -1.0438597035  
H           9.997133328      6.8433321323     -0.7348427658  
H           8.828200974      5.5336776337     -1.0031306835  
H           8.846513642      6.9468830088     -2.0790199596  
C           3.826446345      1.5486488888     -1.2945937032  
C           6.966813297      1.1067115451     -1.2715886896  
C           3.692118232      0.8633204721      0.0792506715  
H           4.308415226     -0.0374734272      0.1547585642  
H           3.958335494      1.5372822921      0.9004701915  
H           2.649411647      0.5569536736      0.2266084851  
C           2.809928136      2.7109111803     -1.3764104208  
H           2.972839712      3.4463460714     -0.5845019269  
H           2.865180505      3.2282768649     -2.3388757440  
H           1.796564799      2.3032171568     -1.2724963716  
C           3.508991137      0.5567517590     -2.4322646932  
H           2.453757713      0.2662812531     -2.3575023094  
H           3.668505354      1.0071855788     -3.4145262978  
H           4.102254382     -0.3571790541     -2.3738899886  
C           6.708614070     -0.2317686845     -1.9868461395  
H           6.426523654     -0.0842938366     -3.0329345893  
H           7.631497364     -0.8245242591     -1.9703747089  
H           5.935232387     -0.8258964310     -1.4921262342  
C           7.252703827      0.8759955638      0.2263587776  
H           6.426231646      0.3777262866      0.7408370335  
H           8.135486512      0.2328674493      0.3239417604  
H           7.459662417      1.8176213784      0.7422766342  
C           8.200603367      1.7725418895     -1.9244006698  
H           9.074239970      1.1300732601     -1.7591867593  
H           8.067174902      1.8920379085     -3.0030387246  
H           8.406406584      2.7529106759     -1.4867764762  
C           4.897363890      7.9801938168     -0.0110075298  
C           4.935136088      8.1219968280      1.5236001088  
H           4.925490756      7.1488009776      2.0248420553  
H           5.810918314      8.6807012987      1.8667298829  
H           4.046882856      8.6739057475      1.8538942552  
C           4.984033724      9.3613648492     -0.6906681417  
H           4.082622550      9.9311357511     -0.4338604565  
H           5.843867226      9.9440321818     -0.3565885613  
H           5.031594128      9.2716576920     -1.7782957420  
C           3.544382178      7.3458897447     -0.4134005704  
H           2.732048899      8.0055853346     -0.0836262341  
H           3.460596015      7.2266851099     -1.4977083872  
H           3.400650730      6.3668555026      0.0490551521  
H           7.412469491      4.2404452454     -0.3383833653  
C           6.037926433      5.3919254043     -5.4080958020  
H           6.093334179      5.5903962165     -6.4710806728  
C           5.698930295      2.9489662196     -5.9452216156  
F           5.794216545      3.3687373361     -7.2279683196  
F           6.660797431      2.0107603548     -5.7652558383  
F           4.510665632      2.3058822493     -5.8297274578  
C           6.430661860      7.8493656632     -4.9838834130  
F           6.476127295      7.9259753934     -6.3338230748  
F           5.465778180      8.7097083568     -4.5739339422  
F           7.605046642      8.3446588543     -4.5211712980  
N           5.613999238      4.3784522015      1.1328407851  
C           5.412051211      4.2678027735      2.2741573737  
C           5.196629426      4.1805622266      3.7789807466  
H           4.481813920      3.3582069456      4.0029965294  
H           6.167229819      3.9755153074      4.2824340361  
H           4.782344512      5.1429617841      4.1529393743  
H           4.597862512      5.0386860276     -0.5479597488 
83 
Ir_POCOP_tbutyl_CFluorine_Meta_TS 
Ir          -1.25136927     -0.7357792064     -0.0779532571  
P            1.11157640     -0.7630776978     -0.0671354552  
P           -3.48054092      0.0495932710     -0.0249317333  
O            1.46911213      0.8742884926     -0.2443867612  
C            0.44558037      1.7770705432     -0.2311631401  
C            0.68354773      3.1362887193     -0.2902885456  
C           -0.40656313      4.0596948742     -0.2662565877  
C           -1.69769726      3.5934368011     -0.2788322934  
C           -1.94551583      2.1775344981     -0.2372712630  
C          -0.898653903      1.2867257250     -0.1748623132  
O          -3.231493941      1.7074064963     -0.1932206719  
C           2.022920701     -1.1203239671      1.5777166418  
C           1.417187777     -0.1284132817      2.5900652264  
H           0.329732607     -0.0725724604      2.5287990183  
H           1.791413494      0.8826287050      2.3978722193  
H           1.699925848     -0.3875072680      3.6140009962  
C           3.540549625     -0.8634703955      1.5371059394  
H           3.949628630     -0.8972428677      2.5522852605  
H           3.773276528      0.1221133094      1.1259602634  
H           4.076927858     -1.6202972564      0.9606675400  
C           1.731750748     -2.5818336212      1.9877725330  
H           2.453288874     -3.2713936964      1.5409013999  
H           0.739169593     -2.9268742297      1.6811158322  
H           1.812359978     -2.7068526877      3.0715183166  
C           2.089777991     -1.4487190277     -1.5623156638  
C           3.408263562     -0.6865165489     -1.8014259805  
H           4.160302687     -0.8753453041     -1.0377666851  
H           3.244918578      0.3922982700     -1.8448508720  
H           3.847638200     -0.9915065883     -2.7561741268  
C           2.341683539     -2.9541088838     -1.3701839028  
H           2.724236732     -3.3954690995     -2.2952084978  
H           1.425402472     -3.4870351989     -1.1016858220  
H           3.084608040     -3.1453495417     -0.5929343029  
C           1.216653048     -1.2420676620     -2.8142674063  
H           1.773948052     -1.5342230565     -3.7106962175  
H           0.927344297     -0.1948336020     -2.9330833340  
H           0.306090162     -1.8403802826     -2.7804307194  
C          -4.426743013      0.0675179081      1.6384206939  
C          -3.525622082      0.8139543113      2.6401049106  
H          -3.978694069      0.8021026535      3.6362829939  
H          -3.405134498      1.8620264872      2.3516057511  
H          -2.530233593      0.3741665883      2.7123884488  
C          -4.620953276     -1.3825217899      2.1196937016  
H          -3.674660677     -1.9291231302      2.1382658007  
H          -5.319864463     -1.9382251334      1.4903454299  
H          -5.030712501     -1.3894480206      3.1343781166  
C          -5.773938767      0.8066646369      1.5599636402  
H          -6.520098731      0.2458555611      0.9936932576  
H          -5.661528913      1.7968632083      1.1122866849  
H          -6.184835754      0.9474947499      2.5642482404  
C          -4.671523768     -0.2244187387     -1.5032977973  
C          -5.452515381     -1.5356963483     -1.3096143776  
H          -5.991673568     -1.7941418954     -2.2255889759  
H          -6.197376507     -1.4531414769     -0.5151519655  
H          -4.789510855     -2.3711351906     -1.0682893720  
C          -5.631503949      0.9641027444     -1.7163729406  
H          -5.089075236      1.9100779984     -1.7741655921  
H          -6.383421800      1.0605381552     -0.9352676500  
H          -6.171948920      0.8385726970     -2.6597630655  
C          -3.800853509     -0.3444073778     -2.7682727175  
H          -3.168611851     -1.2324429771     -2.7474173542  
H          -3.157308690      0.5298399678     -2.8958871877  
H          -4.439778503     -0.4147129069     -3.6549760990  
N          -1.614677623     -2.8323019792     -0.1918070583  
C          -1.841183081     -3.9687159198     -0.1749302855  
C          -2.124038284     -5.4038130045     -0.1572494491  
H          -2.129929797     -5.7973756330     -1.1767046563  
H          -1.360352473     -5.9270116167      0.4204993532  
H          -3.100724752     -5.5869231895      0.2978571951  
H          -1.243065108     -0.6374091695     -1.6882128794  
H          -1.299375490     -0.9965468382      1.6684013754  
C          -1.176319999     -2.2421642576      4.1228699253  
O          -1.352635658     -3.1685612874      3.4314816195  
O          -0.998854637     -1.3021647135      4.7937191957  
C          -2.807285158      4.6308822204     -0.2425724300  
F          -4.055440185      4.1047775103     -0.2751854145  
F          -2.750204560      5.3969299627      0.8785443789  
F          -2.730619992      5.4981719974     -1.2880145802  
C           2.072857647      3.7337827836     -0.3912437482  
F           3.063144266      2.8104032933     -0.4042067575  
F           2.227455484      4.4770065510     -1.5203371068  
F           2.346446793      4.5729100259      0.6439438709  
H          -0.198050959      5.0944456289     -0.4101105327 
83 
Ir_POCOP_tbutyl_CFluorine_Meta_Mol2 
C            6.12251664      6.1659224795     -3.1249722952  
C            5.93819269      4.8647259869     -2.6481720973  
C            5.80858276      3.8319396700     -3.5810847927  
C            5.86442417      4.0736226900     -4.9650689926  
C            6.18467908      6.4474605154     -4.5011794019  
O            6.25578345      7.1982387094     -2.2349629874  
O            5.61652666      2.5524233052     -3.1391604529  
P            6.23644555      6.7834106901     -0.5716184028  
P            5.61726333      2.3253708766     -1.4394357130  
Ir          5.891929848      4.4802347377     -0.5997450114  
C           7.922239966      7.4913422726     -0.0730952202  
C           8.204942001      7.1266662910      1.4006937791  
H           8.144916775      6.0497687095      1.5696995654  
H           9.219582985      7.4524281825      1.6577712196  
H           7.517283263      7.6187080800      2.0948386529  
C           8.032300629      9.0133120576     -0.2769393212  
H           7.419462286      9.5757217299      0.4340044029  
H           9.074376988      9.3143960414     -0.1152480171  
H           7.754748255      9.3064619827     -1.2929472100  
C           8.954303818      6.8126574611     -1.0019843573  
H           9.961712417      7.0966927414     -0.6780888309  
H           8.881829805      5.6911496261     -0.9239126349  
H           8.829472156      7.1530414785     -2.0363977973  
C           3.850623385      1.6530487977     -1.2581186641  
C           6.874358429      0.9045205037     -1.3527911284  
C           3.698489286      0.9611099710      0.1104484285  
H           4.247630634      0.0163400693      0.1598001067  
H           4.033617289      1.6019909165      0.9327983994  
H           2.639538497      0.7312317506      0.2792271558  
C           2.927314616      2.8934393097     -1.2990571943  
H           3.167328373      3.6020274548     -0.5014105823  
H           2.999302033      3.4185835300     -2.2563636053  
H           1.887359149      2.5675429168     -1.1738953837  
C           3.434028866      0.7048897855     -2.4006746671  
H           2.362149925      0.4929729347     -2.3032863972  
H           3.603481560      1.1567630710     -3.3805977260  
H           3.959004398     -0.2510148654     -2.3686254321  
C           6.412362647     -0.3680997646     -2.0853497448  
H           6.110213727     -0.1562458517     -3.1146060940  
H           7.249483969     -1.0757758658     -2.1216214506  
H           5.587709806     -0.8698601013     -1.5707463583  
C           7.169257438      0.5837694280      0.1277176333  
H           6.298926958      0.1753745183      0.6499902082  
H           7.965537535     -0.1681853471      0.1750414266  
H           7.510894967      1.4681850488      0.6693696910  
C           8.159696510      1.3980766790     -2.0537477014  
H           8.933867581      0.6289433030     -1.9517419219  
H           7.987497491      1.5604077676     -3.1229136447  
H           8.547639921      2.3053155865     -1.5785526322  
C           4.804115412      7.9086787174     -0.0296196222  
C           4.817058232      8.0638023141      1.5038068189  
H           4.860552418      7.0954406429      2.0128353401  
H           5.654122565      8.6764505356      1.8510036632  
H           3.893669342      8.5636369422      1.8203636453  
C           4.811237971      9.2867310876     -0.7208911095  
H           3.873833127      9.8016942558     -0.4772498527  
H           5.630270927      9.9240206884     -0.3842915378  
H           4.874413925      9.1913270703     -1.8072405085  
C           3.507071841      7.1731142165     -0.4437905015  
H           2.642334782      7.7716766492     -0.1320583167  
H           3.446993928      7.0403462243     -1.5283107219  
H           3.430816637      6.1892637361      0.0271778184  
H           7.444822940      4.2071914297     -0.3003965671  
C           6.054042508      5.3868984561     -5.4004049781  
H           6.103409913      5.5872528638     -6.4633822215  
C           5.747078315      2.9395147560     -5.9397473265  
F           5.832185156      3.3639974425     -7.2214168994  
F           6.722977129      2.0163260511     -5.7630959595  
F           4.568098267      2.2807483908     -5.8197150774  
C           6.405846018      7.8518915009     -4.9795715723  
F           6.447705112      7.9251959811     -6.3296787060  
F           5.424983545      8.6932876538     -4.5691095711  
F           7.571381433      8.3671597938     -4.5189812214  
N           5.652860936      4.4028883734      1.0989508423  
C           5.451410611      4.3026476080      2.2345169024  
C           5.232036570      4.2305122411      3.7468655880  
H           4.533791703      3.3930950488      3.9801346445  
H           6.208564519      4.0542005046      4.2552896268  
H           4.794144159      5.1911552193      4.1057406533  
H           4.686576422      5.0321534208     -0.5258467986  
C           8.482165019      4.1754476859     -0.1711279662  
O           9.259668487      5.0719734024     -0.0219610852  
O           8.974695408      3.0073076888     -0.1854883417 
79 
Ir_POCOP_tbutyl_CFluorine_Meta_Mol3 
C            6.11969699      6.1686940468     -3.1339413739  
C            5.90953641      4.8709100117     -2.6565977591  
C            5.76549479      3.8400261426     -3.5910375488  
C            5.82932293      4.0800463236     -4.9737088938  
C            6.18888035      6.4486687553     -4.5087973241  
O            6.28420433      7.1977930274     -2.2419630267  
O            5.55963054      2.5608503154     -3.1486585814  
P            6.26451677      6.7775748087     -0.5838165237  
P            5.52184638      2.3472445988     -1.4507209957  
Ir          5.841183626      4.4892424374     -0.6067300670  
C           8.008021991      7.3353104404     -0.0940001012  
C           8.280763272      6.9104826134      1.3645143080  
H           8.140050875      5.8347975246      1.5030925988  
H           9.320020915      7.1516096461      1.6159012418  
H           7.641630863      7.4323079401      2.0819460273  
C           8.241367628      8.8464655113     -0.2700426091  
H           7.685092500      9.4414125016      0.4591676210  
H           9.306321963      9.0574291449     -0.1155350693  
H           7.978050919      9.1828737608     -1.2764783752  
C           8.970191969      6.5697284968     -1.0331268280  
H          10.001508258      6.7793011925     -0.7263353699  
H           8.812840656      5.4879236236     -0.9813727104  
H           8.855370153      6.8882588964     -2.0725288962  
C           3.806331859      1.5473398148     -1.3038086144  
C           6.969725169      1.1405028626     -1.2542742240  
C           3.672753010      0.8603916594      0.0696374516  
H           4.289201276     -0.0401042242      0.1441603621  
H           3.938003255      1.5326998812      0.8926890490  
H           2.630421906      0.5538357708      0.2159883325  
C           2.794590230      2.7154399025     -1.3833763279  
H           2.958671443      3.4486631321     -0.5886359160  
H           2.852260621      3.2348137935     -2.3447959155  
H           1.779087567      2.3147230559     -1.2810701650  
C           3.493641012      0.5597356590     -2.4461642684  
H           2.438837547      0.2688922917     -2.3735351043  
H           3.654080943      1.0135422122     -3.4266598928  
H           4.087531692     -0.3535814302     -2.3896257796  
C           6.759993545     -0.1985401795     -1.9834574238  
H           6.497140324     -0.0513891038     -3.0344694325  
H           7.697114042     -0.7672223016     -1.9498907166  
H           5.991511671     -0.8146928607     -1.5092486961  
C           7.225907574      0.9065519668      0.2494131068  
H           6.400537677      0.3851276461      0.7414576777  
H           8.121373932      0.2848381852      0.3638887110  
H           7.398775803      1.8476535793      0.7795666087  
C           8.194789403      1.8578390027     -1.8704320638  
H           9.086983974      1.2453475318     -1.6954905477  
H           8.081947069      1.9899507997     -2.9497061133  
H           8.362574012      2.8395960733     -1.4156539782  
C           4.897846239      7.9712139766     -0.0170060973  
C           4.937866332      8.1200209387      1.5172173741  
H           4.938550339      7.1496631290      2.0241379146  
H           5.808714036      8.6885955360      1.8558683580  
H           4.045408579      8.6648863111      1.8467408229  
C           4.969635627      9.3488676928     -0.7055478850  
H           4.063828953      9.9109099902     -0.4485241733  
H           5.824793180      9.9413647535     -0.3777220594  
H           5.013689008      9.2539982161     -1.7928607656  
C           3.556011332      7.3098676936     -0.4164870617  
H           2.730232085      7.9543965611     -0.0929317949  
H           3.474209570      7.1835680247     -1.5003854075  
H           3.425461470      6.3322717301      0.0558314124  
C           6.041095296      5.3902782193     -5.4083107355  
H           6.096816683      5.5899811105     -6.4711698399  
C           5.696347196      2.9454410039     -5.9464205519  
F           5.792359551      3.3684484064     -7.2260804755  
F           6.658251368      2.0097597390     -5.7593798404  
F           4.506620556      2.3086299669     -5.8234654666  
C           6.438506771      7.8498747335     -4.9835785742  
F           6.483291602      7.9219844463     -6.3319531687  
F           5.473014355      8.7054463256     -4.5685946104  
F           7.613724428      8.3360175305     -4.5158754110  
N           5.642989746      4.3709444386      1.1445502481  
C           5.461094520      4.2535573239      2.2902152881  
C           5.268934720      4.1590197236      3.7956604371  
H           4.552534599      3.3412652175      4.0265331583  
H           6.246125374      3.9443952271      4.2798047397  
H           4.868078431      5.1218524609      4.1800959154  
H           4.614992626      5.0683376612     -0.5452370101 
85 
Ir_POCOP_tbutyl_CFluorine_Meta_Mol4  
C            6.13211778      6.1720492121     -3.1259634676  
C            5.91849519      4.8735996572     -2.6510433860  
C            5.75601684      3.8455687607     -3.5861755003  
C            5.80657055      4.0901717027     -4.9693072687  
C            6.18846432      6.4551254366     -4.5017203394  
O            6.29071709      7.1992685265     -2.2332488399  
O            5.54754746      2.5658321312     -3.1469995557  
P            6.27297420      6.7741554554     -0.5725193204  
P            5.54659352      2.3413734658     -1.4475193683  
Ir          5.885597409      4.4771579339     -0.6048190800  
C           7.990926858      7.4254824743     -0.1000210006  
C           8.306617561      7.0094109373      1.3522264237  
H           8.226688407      5.9278057550      1.4864726561  
H           9.334538052      7.3071967065      1.5908364526  
H           7.649580807      7.4921436198      2.0808645540  
C           8.141500705      8.9484488269     -0.2655657895  
H           7.563547751      9.5068085787      0.4758418924  
H           9.195605789      9.2158791659     -0.1224218889  
H           7.847408713      9.2782349076     -1.2656946450  
C           8.984876727      6.7462937903     -1.0704262543  
H          10.005541979      7.0130239801     -0.7709180547  
H           8.891061361      5.6577851088     -1.0437457055  
H           8.835227247      7.0852040934     -2.0991604093  
C           3.810505189      1.5945051153     -1.2650040412  
C           6.931074720      1.0515744679     -1.3159233495  
C           3.687468361      0.9020499614      0.1064249967  
H           4.276712583     -0.0181310472      0.1601094307  
H           3.993785515      1.5601453964      0.9264163919  
H           2.639484301      0.6273513692      0.2755246611  
C           2.836644130      2.7954100564     -1.3120718517  
H           3.046654287      3.5171907083     -0.5176424411  
H           2.886986993      3.3186101056     -2.2717713516  
H           1.811372079      2.4265692707     -1.1858639020  
C           3.437876624      0.6249503469     -2.4049459191  
H           2.376199594      0.3672075834     -2.3083402081  
H           3.589018101      1.0800979974     -3.3863311865  
H           4.003464283     -0.3073689615     -2.3686379738  
C           6.616403023     -0.2711769938     -2.0376070623  
H           6.318323270     -0.1053186521     -3.0764228360  
H           7.520509129     -0.8922857095     -2.0447602525  
H           5.834895488     -0.8452908476     -1.5324862391  
C           7.237219198      0.7930522513      0.1741082826  
H           6.404950432      0.3157823930      0.6985509726  
H           8.099826100      0.1201281454      0.2469107669  
H           7.484561589      1.7193124540      0.6995816787  
C           8.166754456      1.6868377483     -1.9955539245  
H           9.026029979      1.0196432272     -1.8568937771  
H           8.010242160      1.8177072776     -3.0697037502  
H           8.412855651      2.6578910432     -1.5585121702  
C           4.857361695      7.9120557283     -0.0124133109  
C           4.880833919      8.0516061425      1.5224977788  
H           4.915262581      7.0776161589      2.0214567847  
H           5.726917489      8.6509257190      1.8714565944  
H           3.965595328      8.5594684671      1.8492212122  
C           4.879181167      9.2966117870     -0.6906775713  
H           3.949625976      9.8208618136     -0.4376900591  
H           5.707457519      9.9207225342     -0.3519263371  
H           4.935924833      9.2111264681     -1.7781960481  
C           3.547854773      7.1996585806     -0.4271287042  
H           2.694699839      7.8082708218     -0.1028159237  
H           3.479485724      7.0798531226     -1.5125722480  
H           3.462573844      6.2112732645      0.0318021073  
C           6.023192714      5.4003145498     -5.4023436698  
H           6.068661638      5.6027279727     -6.4651389986  
C           5.654738218      2.9611501903     -5.9451964833  
F           5.739748167      3.3876050187     -7.2255847987  
F           6.611043133      2.0159811017     -5.7758514286  
F           4.461965914      2.3307689575     -5.8148499665  
C           6.442136682      7.8548557294     -4.9778339573  
F           6.473002905      7.9297887678     -6.3275662631  
F           5.487745808      8.7188014210     -4.5539969169  
F           7.625747210      8.3353790544     -4.5249744864  
N           5.615667502      4.4161455365      1.0786237810  
C           5.396101539      4.3244900270      2.2070842772  
C           5.151184431      4.2619229008      3.7190660503  
H           4.432275551      3.4382761230      3.9439523451  
H           6.117002422      4.0680983991      4.2438888986  
H           4.726158100      5.2334518510      4.0673897050  
H           4.714529547      5.1055380422     -0.4911424350  
N           7.175765678      4.2904799830     -0.3857362692  
C           8.193088391      4.1430847549     -0.0974446039  
C           9.664339050      3.9561409904      0.2981880952  
H           9.790219185      3.0081891655      0.8740727095  
H          10.295725700      3.9115999359     -0.6211576898  
H           9.994241082      4.8133836555      0.9319301975 
71 
Ir_POCOP_ tbutyl_Methyl_Mol1  
C            6.12671568      6.1695151408     -3.1271389863  
C            5.89629235      4.8748597328     -2.6418050916  
C            5.74255493      3.8522054068     -3.5884456383  
C            5.81049101      4.0934308753     -4.9626691241  
C            6.04088581      5.4050378014     -5.4112977570  
C           6.199670170      6.4535472486     -4.4920791324  
H           5.699803798      3.2798162539     -5.6715729952  
H           6.388483725      7.4656566829     -4.8353983819  
O           6.304682539      7.2025600303     -2.2237073979  
O           5.532262625      2.5572451904     -3.1466889645  
P           6.268907580      6.7523889525     -0.5787260632  
P           5.528025815      2.3516436616     -1.4524405929  
Ir          5.843438043      4.4800750586     -0.6076488876  
C           8.005580052      7.3133903167     -0.0538635826  
C           8.252787642      6.9135460415      1.4147183733  
H           8.089697488      5.8439368809      1.5690075583  
H           9.293670626      7.1420729475      1.6748768620  
H           7.613423532      7.4600788834      2.1130334558  
C           8.257910153      8.8196952352     -0.2462079641  
H           7.704401871      9.4282130976      0.4741945125  
H           9.324497259      9.0252651057     -0.0909563997  
H           7.998777073      9.1485685024     -1.2563819516  
C           8.985947472      6.5273328883     -0.9542176768  
H          10.012634420      6.7551896926     -0.6422871763  
H           8.829479490      5.4486581868     -0.8688824421  
H           8.880436881      6.8064668111     -2.0058035564  
C           3.812116046      1.5589487596     -1.2640275199  
C           6.958320235      1.1155650741     -1.2679629014  
C           3.678360008      0.9294160683      0.1355666449  
H           4.282021068      0.0227817412      0.2400794061  
H           3.964020435      1.6314565358      0.9253978570  
H           2.632400112      0.6447072013      0.3033798572  
C           2.814645154      2.7346852862     -1.3849592070  
H           2.996626283      3.4944268493     -0.6193134396  
H           2.877521084      3.2160086270     -2.3656438417  
H           1.793496022      2.3518530559     -1.2624579080  
C           3.477194990      0.5258103776     -2.3575419214  
H           2.419775895      0.2471767489     -2.2665617870  
H           3.633532797      0.9393658409     -3.3564603347  
H           4.063642135     -0.3902614618     -2.2694109513  
C           6.731522914     -0.2154201596     -2.0074414299  
H           6.448833603     -0.0567009655     -3.0517387232  
H           7.664838668     -0.7923036135     -1.9975714272  
H           5.967055529     -0.8317202972     -1.5263721542  
C           7.220620779      0.8550166481      0.2292725540  
H           6.394521776      0.3298389766      0.7160613154  
H           8.113853411      0.2261830230      0.3295493318  
H           7.397459510      1.7876541103      0.7708727317  
C           8.195625895      1.8159656107     -1.8742226051  
H           9.073759575      1.1764118467     -1.7219656689  
H           8.078930851      1.9828391800     -2.9481639345  
H           8.382978758      2.7810235731     -1.3958612875  
C           4.885664930      7.9158999278      0.0039555662  
C           4.887569163      8.0015841302      1.5419370712  
H           4.897402596      7.0091723104      2.0037900809  
H           5.740261381      8.5718510225      1.9227399764  
H           3.977707924      8.5162290469      1.8744107267  
C           4.952018409      9.3244116787     -0.6181708691  
H           4.035591767      9.8684250643     -0.3569517380  
H           5.795142997      9.9114661774     -0.2501134323  
H           5.017368255      9.2748883666     -1.7075279918  
C           3.574504789      7.2404231086     -0.4615945863  
H           2.722326826      7.8516920890     -0.1383265541  
H           3.531528503      7.1541142469     -1.5516231280  
H           3.467070341      6.2387603944     -0.0353691207  
H           6.856200084      4.0837015141      0.5318806615  
H           5.204511485      4.2942967962      0.8752754598  
C           6.086987080      5.6933661779     -6.8985903039  
H           6.892625696      6.3913705220     -7.1526331423  
H           5.149592055      6.1485886772     -7.2446410427  
H           6.239221042      4.7800438978     -7.4820416224 
77 
Ir_POCOP_ tbutyl_Methyl_Mol1b  
C            6.10604069      6.1633673584     -3.1192195784  
C            5.90055152      4.8712824412     -2.6149144552  
C            5.71918472      3.8585094965     -3.5679178125  
C            5.73851916      4.1016411549     -4.9413187002  
C            5.94343730      5.4078195595     -5.4047431387  
C           6.131920684      6.4476767466     -4.4830194697  
H           5.598112976      3.2837313836     -5.6419111198  
H           6.299710933      7.4647266317     -4.8254411064  
O           6.297058739      7.2033704582     -2.2249231564  
O           5.522398387      2.5570268597     -3.1334889610  
P           6.273313854      6.7665198758     -0.5889744098  
P           5.533127494      2.3496169724     -1.4524623280  
Ir          5.902406548      4.4713200110     -0.5891244008  
C           8.019122126      7.3745569358     -0.1289133141  
C           8.347283139      7.0023008057      1.3298094514  
H           8.224195763      5.9316774447      1.5017857572  
H           9.392026673      7.2637305021      1.5390790775  
H           7.724121103      7.5396068995      2.0507035125  
C           8.226520011      8.8846002250     -0.3414566494  
H           7.689469982      9.4852983278      0.3978258768  
H           9.293417279      9.1174361080     -0.2332191650  
H           7.916273561      9.1984932450     -1.3417498715  
C           8.989876293      6.6153724919     -1.0623708787  
H          10.019882644      6.8743307810     -0.7865081376  
H           8.866606175      5.5332450746     -0.9714449921  
H           8.838166575      6.8887435792     -2.1097071457  
C           3.821735123      1.5275166895     -1.2691844512  
C           6.957282910      1.0957601208     -1.3039882993  
C           3.681160023      0.9134457808      0.1365675050  
H           4.299953036      0.0193549249      0.2611033004  
H           3.941909137      1.6312903416      0.9214888747  
H           2.638700332      0.6119089425      0.2958126282  
C           2.776340047      2.6542909213     -1.4351021512  
H           2.907726788      3.4386181340     -0.6877224848  
H           2.838547041      3.1174790773     -2.4244678219  
H           1.772440438      2.2234492502     -1.3260915001  
C           3.533391249      0.4659582938     -2.3494028067  
H           2.481497464      0.1632838823     -2.2743704449  
H           3.700154857      0.8649815998     -3.3525297580  
H           4.139282583     -0.4343376640     -2.2325382706  
C           6.699667335     -0.2285727752     -2.0444364984  
H           6.391624473     -0.0607147687     -3.0800341927  
H           7.627828669     -0.8136336862     -2.0620632128  
H           5.942242563     -0.8410795949     -1.5475431850  
C           7.258267535      0.8232050237      0.1838586140  
H           6.442834513      0.2982603804      0.6889158775  
H           8.151108944      0.1901588117      0.2572733514  
H           7.457403460      1.7503355459      0.7269130313  
C           8.188842700      1.7766145046     -1.9438912638  
H           9.060627137      1.1231312437     -1.8136206451  
H           8.045423594      1.9446984140     -3.0144203095  
H           8.402219027      2.7394265076     -1.4729460963  
C           4.915083039      7.9703642542     -0.0029725971  
C           4.897962786      8.0357904429      1.5359881127  
H           4.867432263      7.0370727688      1.9844619648  
H           5.763947986      8.5719851084      1.9367278960  
H           4.001277658      8.5751875221      1.8645743390  
C           5.050924113      9.3853528358     -0.5993174250  
H           4.151832550      9.9616558326     -0.3478423750  
H           5.908640701      9.9327117212     -0.2041416898  
H           5.137110437      9.3501697011     -1.6877001913  
C           3.572630492      7.3842263271     -0.4977093593  
H           2.757435054      8.0423509151     -0.1696437473  
H           3.539476209      7.3211304816     -1.5895353089  
H           3.399014843      6.3835638980     -0.0981990669  
H           7.346984995      4.0880037090      0.0319551291  
H           4.518226379      4.5398870441      0.2830529159  
C           5.933510620      5.6994280443     -6.8899913250  
H           6.673106398      6.4627457537     -7.1547933951  
H           4.954558755      6.0753698718     -7.2165053787  
H           6.148919362      4.8014728741     -7.4770663281  
N           6.228752337      4.0785445527      1.4257927641  
C           6.579905273      3.9921877131      2.5499364518  
C           6.920261671      4.0587715573      4.0104927240  
H           7.578393705      3.2110759666      4.2768848432  
H           7.443000145      5.0111740123      4.2149103849  
H           5.995747506      4.0068035409      4.6178882486 
80 
Ir_POCOP_ tbutyl_Methyl_TS 
Ir          -1.24053880     -0.7507861799      0.0219821440  
P            1.12696868     -0.7218333394     -0.0612754213  
P           -3.45022884      0.1037882291      0.0019751971  
O            1.48743906      0.9091480433     -0.1726504711  
C            0.41429869      1.7895044701     -0.0674032349  
C            0.68747747      3.1542899580     -0.1164601638  
H            1.71813609      3.4905669742     -0.1816387316  
C           -0.37162226      4.0701261975     -0.0956646405  
C          -1.684617080      3.5842982953     -0.0638356368  
H          -2.532898572      4.2622030936     -0.0873464523  
C          -1.906036423      2.2096337355     -0.0157610304  
C          -0.877503514      1.2630480473      0.0385033002  
O          -3.222675681      1.7609982325     -0.0707292623  
C           2.124858325     -1.1536602216      1.5078237413  
C           1.679156096     -0.1315256916      2.5815911890  
H           0.600082582     -0.0988227521      2.7270099936  
H           2.027557519      0.8734653170      2.3300211943  
H           2.130725206     -0.4163504750      3.5396644396  
C           3.650658088     -1.0065556064      1.3469028190  
H           4.112608646     -1.1130352724      2.3364209876  
H           3.927272911     -0.0222032292      0.9599224000  
H           4.087295229     -1.7768306065      0.7057216004  
C           1.796972072     -2.5904033980      1.9611644778  
H           2.210447268     -3.3390126914      1.2784562208  
H           0.725388467     -2.7704634947      2.0540540639  
H           2.248900107     -2.7644321725      2.9450556363  
C           2.004209016     -1.3578642975     -1.6364124415  
C           3.343152603     -0.6334775220     -1.8995003335  
H           4.113991354     -0.8725519589     -1.1680145669  
H           3.208574056      0.4507256388     -1.9134518227  
H           3.719089419     -0.9407397993     -2.8832440146  
C           2.218677974     -2.8803520562     -1.5313310412  
H           2.574259644     -3.2624856307     -2.4960724065  
H           1.287756657     -3.4064383960     -1.2926324796  
H           2.966811245     -3.1455159134     -0.7796792207  
C           1.085501032     -1.0710766793     -2.8440543882  
H           1.613684649     -1.3634519637     -3.7601872645  
H           0.837315823     -0.0085420447     -2.9224873721  
H           0.150810245     -1.6319305175     -2.7892947588  
C          -4.510805087      0.0061093398      1.5870535977  
C          -3.726395704      0.7908714834      2.6662928411  
H          -4.230181786      0.6522318839      3.6306233994  
H          -3.718818986      1.8602664322      2.4401938048  
H          -2.696985116      0.4546531897      2.7848963317  
C          -4.684402928     -1.4663993048      2.0098367501  
H          -3.735548641     -1.9979494149      2.0878302693  
H          -5.328330802     -2.0174309095      1.3176435453  
H          -5.165038499     -1.4989645435      2.9950953488  
C          -5.897861354      0.6668227439      1.4632820692  
H          -6.580084839      0.1070124251      0.8181563317  
H          -5.829234824      1.6959317720      1.1009629721  
H          -6.353361987      0.6987636534      2.4609611295  
C          -4.518475485     -0.1480456005     -1.5647449490  
C          -5.236162466     -1.5102918738     -1.4931703819  
H          -5.713464818     -1.7183517194     -2.4587062017  
H          -6.019488234     -1.5304012490     -0.7309840472  
H          -4.535843262     -2.3281628975     -1.2903663874  
C          -5.534234111      0.9967119259     -1.7762770615  
H          -5.038436949      1.9702395187     -1.7653685874  
H          -6.330414661      1.0102527939     -1.0332104930  
H          -6.005548343      0.8679634329     -2.7584639553  
C          -3.576740281     -0.1516662963     -2.7890615684  
H          -2.892313773     -1.0016464909     -2.7767283866  
H          -2.978099247      0.7622924819     -2.8445388713  
H          -4.188215367     -0.2109732292     -3.6981177124  
N          -1.616692081     -2.8283232761     -0.0834431264  
C          -1.820245945     -3.9507646695      0.1110371377  
C          -2.073173028     -5.3299881201      0.5008026673  
H          -1.290502207     -5.9907136199      0.1174460986  
H          -2.074097323     -5.3620243014      1.5955935683  
H          -3.042689912     -5.6686729245      0.1250519561  
H          -1.221697896     -0.5403856868     -1.5619412143  
H          -1.280321433     -1.0929573346      1.7744463412  
C          -1.391504299     -1.8383264008      3.0956217035  
O          -1.616825677     -3.0027836669      2.8623325562  
O          -1.215511439     -1.0063488748      3.9454132327  
C          -0.100896132      5.5572763627     -0.0920043191  
H          -0.913515059      6.1144655141     -0.5691451905  
H           0.828489280      5.7974368055     -0.6185923867  
H          -0.001517008      5.9412924388      0.9315122744 
80 
Ir_POCOP_ tbutyl_Methyl_Mol2 
C            6.03100209      6.1645742184     -3.2098116933  
C            5.89900379      4.8783489322     -2.6833501238  
C            5.64528209      3.8827009035     -3.6259858728  
C            5.57009869      4.1181834572     -4.9987766050  
C            5.74578634      5.4196546572     -5.4858893271  
C           5.966489284      6.4556573196     -4.5697928976  
H           5.369921434      3.2912146199     -5.6737083837  
H           6.078325041      7.4827928034     -4.9050309337  
O           6.200241410      7.2279420531     -2.3279922553  
O           5.416157513      2.5858037945     -3.1672078004  
P           6.243421605      6.8391148471     -0.7044477327  
P           5.529442621      2.3594364195     -1.5105158117  
Ir          5.969342719      4.5042555585     -0.6780734051  
C           7.971109172      7.5313894301     -0.2736503231  
C           8.397336896      6.9418122586      1.0866661318  
H           8.341103047      5.8527257726      1.0959223311  
H           9.434796445      7.2335591006      1.2917517513  
H           7.786026422      7.3245029023      1.9106175184  
C           8.119999861      9.0620890840     -0.2199529507  
H           7.628600360      9.5015006971      0.6496182609  
H           9.188105562      9.3050677064     -0.1454575386  
H           7.733959778      9.5468548400     -1.1218403563  
C           8.889883445      7.0465466374     -1.4155899725  
H           9.932497143      7.2422606304     -1.1366154728  
H           8.781562699      5.9804926731     -1.6187853222  
H           8.678881932      7.5887113672     -2.3421468721  
C           3.813118141      1.6696750499     -1.1625978922  
C           6.894812246      1.0282207391     -1.4432663471  
C           3.800452103      1.0309965238      0.2425465161  
H           4.418788384      0.1287194362      0.2985627018  
H           4.146862553      1.7360658056      1.0059814281  
H           2.775768982      0.7386130007      0.5045903576  
C           2.899232682      2.9156852710     -1.1910665943  
H           3.167440189      3.6397436491     -0.4153065354  
H           2.935912933      3.4269528052     -2.1583369305  
H           1.868097539      2.5902226817     -1.0176441278  
C           3.345476566      0.6758254577     -2.2572662722  
H           2.277913209      0.4699234819     -2.1165921947  
H           3.470509202      1.1008987654     -3.2571368036  
H           3.866800951     -0.2817104312     -2.2231856363  
C           6.535096368     -0.3465176034     -2.0367043695  
H           6.181477398     -0.2752681668     -3.0688864560  
H           7.438167797     -0.9705600113     -2.0419826803  
H           5.783183134     -0.8728178732     -1.4423747555  
C           7.308737450      0.8427830472      0.0321092006  
H           6.502736927      0.3919457295      0.6232681554  
H           8.168798055      0.1630902920      0.0849494281  
H           7.588503166      1.7873737223      0.5001880237  
C           8.032834913      1.5822533482     -2.3175877964  
H           8.926048899      0.9603798623     -2.1738181144  
H           7.761025272      1.5464135197     -3.3761480261  
H           8.281308616      2.6128596358     -2.0634495351  
C           4.815011754      7.9809648040     -0.1348358246  
C           4.855880461      8.1282710242      1.3974431049  
H           4.856558031      7.1518121268      1.8929691304  
H           5.728470969      8.6927302723      1.7399150434  
H           3.963675348      8.6704443073      1.7347063694  
C           4.819850399      9.3613278948     -0.8337122454  
H           3.870483586      9.8668501640     -0.6178786483  
H           5.616614433     10.0180209596     -0.4921934695  
H           4.900382266      9.2546624000     -1.9193149533  
C           3.482279981      7.3113120660     -0.5299096855  
H           2.663304510      7.9940028869     -0.2698571788  
H           3.431572125      7.1187740531     -1.6056695043  
H           3.330091155      6.3644595948     -0.0133963643  
H           7.657021259      4.2126366259     -0.6481629833  
H           4.333367435      4.7361796597     -0.6342535448  
C           5.714020108      5.7051846316     -6.9720162671  
H           5.225814855      6.6619118008     -7.1869746809  
H           5.175583896      4.9236679657     -7.5174451311  
H           6.726305970      5.7603683480     -7.3957449594  
N           6.015998065      4.1175065888      1.3919058307  
C           6.092135699      3.8862623454      2.5246291201  
C           9.817159319      3.7082283188      0.0890415752  
O          10.321850425      3.7866460155     -0.9428709760  
O           9.491711870      3.5831166451      1.2151188078  
C           6.218008632      3.5877990429      3.9454739529  
H           6.719390076      4.4134590072      4.4592332543  
H           5.231814254      3.4383716811      4.3953457490  
H           6.812815134      2.6798856014      4.0847413692 
76 
Ir_POCOP_ tbutyl_Methyl_Mol3  
C            5.39177968      4.7077308964     -3.4522931585  
C            5.37758612      3.5769883490     -2.6209054706  
C            5.24854505      2.3245927737     -3.2383033139  
C            5.12557069      2.1900100353     -4.6203214491  
C            5.12650567      3.3411164100     -5.4222008880  
C           5.266551990      4.6092112903     -4.8363767487  
H           5.032685272      1.2045756510     -5.0662385377  
H           5.286197735      5.5037377284     -5.4511739961  
O           5.573142101      5.9627865293     -2.8910134407  
O           5.280909367      1.1770168021     -2.4610794224  
P           5.762617594      5.9816885657     -1.2008211781  
P           5.471942789      1.4314998042     -0.7890689956  
Ir          5.589683887      3.7468589090     -0.5740945203  
C           7.516860881      6.7008547316     -1.0879838809  
C           7.968713124      6.7137235371      0.3866956583  
H           7.881680821      5.7220365514      0.8394795085  
H           9.021049544      7.0181555814      0.4338806493  
H           7.397016084      7.4185221051      0.9962659731  
C           7.654160818      8.1050075211     -1.7031256044  
H           7.168402749      8.8732574983     -1.0955340159  
H           8.718235318      8.3644862060     -1.7622420760  
H           7.244201341      8.1469280185     -2.7159323036  
C           8.422392351      5.7277186481     -1.8788979296  
H           9.463752833      6.0573615290     -1.7827774025  
H           8.348247380      4.7077282774     -1.4936054432  
H           8.168376719      5.7124599080     -2.9420506146  
C           3.977771673      0.4171446305     -0.1817910103  
C           7.126299604      0.5380541775     -0.5150347398  
C           4.065922261      0.2194762959      1.3436580052  
H           4.858169614     -0.4806293462      1.6245481185  
H           4.235536999      1.1649754596      1.8694776065  
H           3.119373290     -0.1981017026      1.7070471446  
C           2.714880190      1.2285706372     -0.5334777695  
H           2.731941824      2.2207549117     -0.0811939308  
H           2.606329164      1.3519464263     -1.6150566216  
H           1.835091020      0.6828998656     -0.1674305987  
C           3.835260568     -0.9444051835     -0.8908589915  
H           2.950943945     -1.4561543049     -0.4916906799  
H           3.698862193     -0.8201394500     -1.9675175744  
H           4.690983799     -1.6009998523     -0.7275879047  
C           7.093681890     -0.9603568504     -0.8657101094  
H           6.682785304     -1.1360175911     -1.8636715847  
H           8.118758685     -1.3504524550     -0.8526712463  
H           6.518557155     -1.5433182877     -0.1413246364  
C           7.578241055      0.7399477526      0.9459810444  
H           6.925354708      0.2346505909      1.6626086148  
H           8.584695003      0.3221465018      1.0678171173  
H           7.618241661      1.8007414829      1.2087376748  
C           8.141902205      1.2344456150     -1.4508198766  
H           9.135842022      0.8062256547     -1.2744742830  
H           7.889993703      1.0842529221     -2.5039545811  
H           8.192575279      2.3092187993     -1.2597951390  
C           4.461112383      7.3101730952     -0.7907372548  
C           4.603842259      7.7483785652      0.6793598366  
H           4.631375386      6.8913893791      1.3606334773  
H           5.500981184      8.3518463587      0.8453532516  
H           3.740711751      8.3656604025      0.9557794636  
C           4.526078975      8.5354139207     -1.7240856529  
H           3.652358419      9.1696688106     -1.5306734799  
H           5.415010365      9.1470388675     -1.5613293386  
H           4.501941698      8.2372346221     -2.7746778349  
C           3.083065552      6.6557006034     -1.0223384710  
H           2.302395317      7.3786195299     -0.7507060595  
H           2.941964597      6.3842912548     -2.0723208668  
H           2.966388556      5.7410769388     -0.4386606095  
H           7.169651469      3.6167191020     -0.4784257399  
C           4.959883865      3.2176266461     -6.9197988638  
H           5.225258137      4.1488636847     -7.4300501103  
H           3.918973582      2.9897453710     -7.1827443539  
H           5.582644711      2.4160394130     -7.3278282476  
N           3.577012250      3.9577163159     -0.4217323009  
C           2.409628336      4.0858091261     -0.3263979920  
C           0.899192627      4.2440908329     -0.1992123594  
H           0.573602277      5.1284959489     -0.7908363273  
H           0.400032037      3.3280398310     -0.5870034372  
H           0.632020351      4.3905959886      0.8716063763 
82 
Ir_POCOP_ tbutyl_Methyl_Mol4 
C            8.25273299      3.7371026844     -2.9242966178  
C            7.47711970      2.7444480092     -2.1848947309  
C            7.29284392      1.4835585769     -2.6588117039  
C            7.92247219      1.1072568597     -3.9109949152  
C            8.66278377      2.0078435693     -4.6097899078  
C           8.818213162      3.3679350583     -4.1016646539  
H           7.771507395      0.0987378617     -4.2529079487  
H           9.341869213      4.1235332691     -4.6593560782  
O           8.346698655      5.0547775999     -2.5005614321  
O           6.458242395      0.5758369457     -2.0225081092  
P           7.497067228      5.5705178527     -1.0753700856  
P           5.570927903      1.1157849932     -0.6405149735  
Ir          6.213347619      3.5351145602     -0.3150042266  
C           8.966124378      6.3436708754     -0.0458272462  
C           8.395378019      7.1670706546      1.1259479845  
H           7.612917303      6.5731634011      1.6127158067  
H           9.157780476      7.3789232188      1.8740729318  
H           7.947674244      8.1000609044      0.8016408206  
C           9.969289559      7.1045148765     -0.9308645790  
H           9.593219102      8.0409245651     -1.3166280975  
H          10.879839792      7.3231099425     -0.3754755227  
H          10.243297953      6.4675610291     -1.7745074218  
C           9.787668471      5.2193651716      0.5857439918  
H          10.772180446      5.5153466611      0.9356609553  
H           9.249053753      4.8577744082      1.4580534667  
H           9.893570616      4.4037204047     -0.1338164312  
C           3.768657837      0.7557517313     -1.1951881434  
C           6.160816849     -0.1459376025      0.7143614648  
C           2.806813404      1.2228883367     -0.0859192533  
H           2.955856484      0.6638498235      0.8353267128  
H           3.021224884      2.2715407039      0.1436093651  
H           1.764197034      1.1487850602     -0.3904769424  
C           3.559307282      1.6267687848     -2.4460411864  
H           3.831720570      2.6618447678     -2.2230155719  
H           4.234753468      1.3132837655     -3.2427212957  
H           2.536294218      1.6052777290     -2.8132289833  
C           3.530452019     -0.7111511527     -1.5885346307  
H           2.638886531     -0.8076258233     -2.2048442275  
H           4.384942811     -1.0808624131     -2.1571455345  
H           3.381634858     -1.3446296048     -0.7212444305  
C           5.528267450     -1.5412517987      0.6869227237  
H           5.592435301     -1.9591645828     -0.3169003276  
H           6.077514128     -2.2005231618      1.3602062629  
H           4.496061883     -1.5168162779      1.0264171126  
C           5.879250830      0.5047911956      2.0919247441  
H           4.810943731      0.6417836813      2.2468176111  
H           6.296684657     -0.0529907116      2.9267865704  
H           6.281751247      1.5174657964      2.1280112928  
C           7.661827450     -0.4003448412      0.4562259743  
H           8.196035320     -0.6997386065      1.3548249550  
H           7.804596865     -1.1531750912     -0.3157069724  
H           8.135826755      0.4730254258      0.0177235010  
C           6.388332581      6.9907171567     -1.7790336455  
C           5.365735271      7.4088618566     -0.6996281074  
H           4.827701918      6.5193712536     -0.3628290670  
H           5.838936200      7.8294445340      0.1828575847  
H           4.632894843      8.1184053181     -1.0786101686  
C           7.191999916      8.2065192752     -2.2555591983  
H           6.557546469      8.9088818804     -2.7925549261  
H           7.616859261      8.7357908690     -1.4055642016  
H           7.993253510      7.8807171798     -2.9189884667  
C           5.620203002      6.3919192793     -2.9688577119  
H           4.882823480      7.0775584159     -3.3800401083  
H           6.308165759      6.0856232145     -3.7560762020  
H           5.105616849      5.4824525866     -2.6464292984  
C           9.321756237      1.6008983996     -5.9040678569  
H          10.202660482      1.0046484743     -5.6746861820  
H           9.614744840      2.4850655238     -6.4659352325  
H           8.625557927      1.0102421423     -6.4964631162  
N           7.556939878      3.0120309549      0.6335572978  
C           8.458115422      2.6051336342      1.2277729238  
C           9.595523903      2.1355781533      1.9995168622  
H          10.472641113      2.6692025973      1.6312292967  
H           9.364032028      2.4012847450      3.0316364329  
H           9.696733372      1.0660745467      1.8564312080  
N           5.164187267      4.1264858445      0.4841757833  
C           4.629099580      4.4012098306      1.4074719814  
C           3.906959039      4.7820643208      2.5895724107  
H           3.858429164      3.8610056316      3.1853021716  
H           4.505485442      5.5650647345      3.0491349433  
H           2.944055097      5.1093844327      2.2221407358  
H           5.568575830      3.7029387885     -1.6166265167 
70 
Ir_POCOP_ tbutyl_NH2_Mol1  
C            2.42683523      0.7115686968     -2.2266013621  
C            1.82856891      1.9862012836     -2.2789159639  
C            0.44063956      1.9249752309     -1.9940693750  
C           -0.28232884      0.7840705206     -1.8737315908  
C            0.34169974     -0.5074265273     -2.0732820411  
C           1.693099625     -0.5292819339     -2.2123120108  
H          -1.322287698      0.8310011739     -1.5854413779  
H           2.222363989     -1.4641183297     -2.3294871497  
O           3.787471913      0.6802944347     -2.0629823385  
O          -0.127642855      3.1348375074     -1.6864475478  
P           4.900424558      1.5305377206     -3.0257006101  
P          -0.357586124      4.3627929334     -2.8364760887  
Ir          2.528697191      3.3206208899     -3.8349999987  
C           5.886765178      0.0386354289     -3.7051701171  
C           5.865452869      2.4481055652     -1.6519668332  
C           4.876885070     -0.7865045769     -4.5240330338  
H           4.404481200     -0.1850786860     -5.3029395588  
H           5.358820324     -1.6369933833     -5.0086642707  
H           4.082661487     -1.1831778374     -3.8913029646  
C           6.470987809     -0.8468390605     -2.5908739524  
H           5.727994262     -1.0620280304     -1.8206779642  
H           6.815421136     -1.8027138755     -2.9907382438  
H           7.333049013     -0.3767275578     -2.1180290094  
C           6.995428738      0.5296384932     -4.6540503478  
H           7.456698683     -0.3097962204     -5.1778150995  
H           6.599939606      1.2105048355     -5.4105997780  
H           7.795836432      1.0479555955     -4.1299312200  
C           5.048944779      3.7195529166     -1.3611158433  
H           4.032824198      3.4738328534     -1.0471207786  
H           5.503873116      4.3111102402     -0.5647300810  
H           4.974302219      4.3592749646     -2.2412930175  
C           5.968709800      1.6359195464     -0.3449211991  
H           6.418338790      2.2398540766      0.4459259375  
H           6.582452417      0.7450860816     -0.4449341487  
H           4.985675247      1.3225735101      0.0104409991  
C           7.261049066      2.8536905104     -2.1539395213  
H           7.720535311      3.5844535093     -1.4855777932  
H           7.933541710      1.9966455075     -2.1907644727  
H           7.218672991      3.2978504328     -3.1506072892  
C          -2.201285215      4.0716752871     -3.2807166272  
C          -0.130668263      5.8778698723     -1.7032812800  
C          -2.189471476      2.9420627918     -4.3264366209  
H          -1.592619380      3.2134727964     -5.1989563646  
H          -1.768815877      2.0220735757     -3.9199898316  
H          -3.196982046      2.7116779519     -4.6763542065  
C          -3.057040124      3.6225674733     -2.0770977195  
H          -2.604745873      2.7879654178     -1.5428599143  
H          -3.223788706      4.4176673679     -1.3557679481  
H          -4.043812532      3.2940430466     -2.4087210442  
C          -2.803088883      5.3335341778     -3.9212521623  
H          -3.771251762      5.1176305420     -4.3771076767  
H          -2.973942021      6.1140000710     -3.1800775829  
H          -2.153973586      5.7392464661     -4.7002184968  
C          -1.145370815      5.9190209958     -0.5487112049  
H          -1.222110496      4.9499976823     -0.0516035010  
H          -0.849909096      6.6531410861      0.2040588567  
H          -2.135756202      6.2105838369     -0.8976762635  
C          -0.204245190      7.1631813748     -2.5479593927  
H          -1.199858690      7.3439819129     -2.9487270027  
H           0.060567459      8.0368628169     -1.9490865974  
H           0.487388751      7.1229246115     -3.3921438801  
C           1.288956164      5.7514545205     -1.1220140735  
H           1.538771608      6.6080024365     -0.4934438251  
H           1.386716013      4.8545819801     -0.5072745886  
H           2.041409282      5.6856220810     -1.9094359695  
H           2.197864932      3.2409424814     -5.1219439297  
H           2.926164104      4.4892631099     -3.4706689234  
N          -0.235067519     -1.7243380383     -1.4394424328  
H          -0.771547745     -2.2586908750     -1.8125967645  
H          -0.153300997     -2.1170067247     -0.6219315330 
76 
Ir_POCOP_ tbutyl_NH2_Mol1b  
C            3.12982845      2.4222357588     -4.4305791261  
C            2.23142948      3.3163281028     -3.8091532462  
C            0.94108108      3.3776467286     -4.4182298054  
C            0.69771034      2.9083881597     -5.7050527739  
C            1.71041522      2.1785315327     -6.3599048593  
C           2.940136749      1.9300916656     -5.7179877898  
H          -0.254346461      3.0933032118     -6.1931106879  
H           3.720379454      1.3631207868     -6.2166813649  
O           4.339671075      2.1744546653     -3.8068329486  
O          -0.052065542      4.1032185585     -3.7853676986  
P           4.496222745      2.8274908413     -2.2373218603  
P           0.352350668      4.6861526521     -2.2323949715  
Ir          2.493633942      3.9112670745     -1.8464308314  
C           6.030221137      3.9196345882     -2.4956643948  
C           4.876412869      1.2229004913     -1.2886229719  
C           5.647248694      4.9083788612     -3.6208494916  
H           4.739586349      5.4646552957     -3.3705280849  
H           6.467194328      5.6242956566     -3.7573876073  
H           5.482905086      4.3934723783     -4.5710579862  
C           7.291113985      3.1473721359     -2.9223498148  
H           7.096914142      2.4915954197     -3.7755683730  
H           8.065181311      3.8653525312     -3.2213587366  
H           7.705840835      2.5484523372     -2.1068934556  
C           6.304436154      4.7229605639     -1.2078206166  
H           7.113712143      5.4383258615     -1.3994861514  
H           5.419738973      5.2833997602     -0.8940781681  
H           6.620243335      4.0881239870     -0.3754234272  
C           3.516435223      0.5045528782     -1.1295439671  
H           3.079992162      0.2496562254     -2.0997632672  
H           3.670433061     -0.4285087539     -0.5725358714  
H           2.796952428      1.1234733773     -0.5875005342  
C           5.836095588      0.2740593944     -2.0336808094  
H           5.870550191     -0.6832145927     -1.4984752804  
H           6.857291275      0.6556091294     -2.0826163803  
H           5.491758352      0.0798727171     -3.0520773971  
C           5.428557431      1.5605291251      0.1095546125  
H           5.466979420      0.6445907021      0.7119299822  
H           6.445103921      1.9631256759      0.0667299858  
H           4.791649323      2.2788066702      0.6359003925  
C          -1.041569233      3.8923957314     -1.2135896110  
C          -1.180188700      6.8574221833     -3.3691418427  
H          -1.222972221      6.2610975835     -4.2835393568  
H          -2.098909221      6.6898134660     -2.8046271956  
H          -1.161944583      7.9165312341     -3.6555538525  
C           0.074534503      7.3097128728     -1.2169506922  
H           0.111678856      8.3870361369     -1.4202814011  
H          -0.835927791      7.1199047730     -0.6405754984  
H           0.939357937      7.0579916158     -0.5947576454  
C          -2.458672565      4.2969608073     -1.6566113940  
H          -2.598747541      4.1725761634     -2.7338939404  
H          -3.188193136      3.6545334176     -1.1476129453  
H          -2.697271533      5.3296954122     -1.3885108433  
C          -0.831608386      4.2218184732      0.2784472745  
H          -0.979601640      5.2826420378      0.4990234626  
H          -1.560470033      3.6584867606      0.8740527424  
H           0.170986359      3.9391291609      0.6103597407  
C          -0.878696368      2.3675867907     -1.4110115655  
H          -1.610577486      1.8490924302     -0.7792783820  
H          -1.056159450      2.0739862396     -2.4490413808  
H           0.123061638      2.0338497238     -1.1269638457  
N           1.474581850      1.6589455394     -7.6309503494  
H           2.072699852      0.8935201000     -7.9082250707  
H           0.504837175      1.4984443065     -7.8641443953  
C           0.124309436      6.5647828337     -2.5618403873  
C           1.316522549      7.0688869510     -3.3713997390  
H           1.196458954      8.1618148881     -3.5698167592  
H           2.259095236      6.8961582649     -2.7974596411  
H           1.370081197      6.5189637893     -4.3422073298  
H           1.942146411      3.1154227948     -1.0674295916  
H           3.232098097      4.6251845323     -1.9356842201  
N           2.630889732      4.5492944785     -0.4500649284  
C           2.750082054      5.0387901173      0.4930396205  
C           2.906012909      5.7133393242      1.8630731788  
H           3.385567614      6.7136595999      1.7328939483  
H           1.900565783      5.8409571604      2.3324792569  
H           3.545546940      5.0771639676      2.5218236213 
79 
Ir_POCOP_ tbutyl_NH2_TS 
Ir           0.23069686     -0.0698187851     -0.0204112255  
P            2.55227906      0.3836136242     -0.0298761979  
P           -2.09526297      0.3840286158     -0.0118134796  
O            2.62170644      2.0493982648     -0.1794383183  
C            1.41042323      2.7263146513     -0.0991439444  
C            1.44271753      4.1185167912     -0.1525198312  
H            2.39415055      4.6376969345     -0.1999969225  
C            0.22893610      4.8083427977     -0.1606284868  
C           -0.98429430      4.1184504479     -0.1452828178  
H          -1.935692408      4.6384278647     -0.1895120202  
C          -0.950732755      2.7261457232     -0.0908049710  
C           0.230172296      1.9797943737     -0.0079396512  
O          -2.163014796      2.0497998188     -0.1642498039  
C           3.525670299      0.1807726305      1.6004970007  
C           2.805495747      1.0862626262      2.6291123034  
H           1.745076028      0.8558247527      2.7333292388  
H           2.912209131      2.1413817877      2.3650902293  
H           3.273823047      0.9346653212      3.6093576425  
C           4.988343948      0.6605060138      1.5148911119  
H           5.407696812      0.6708562457      2.5287659368  
H           5.061204161      1.6766578855      1.1181711421  
H           5.618326048     -0.0018656873      0.9154277882  
C           3.489294258     -1.2871076179      2.0689855143  
H           4.121356012     -1.9299885084      1.4494456295  
H           2.480879125     -1.7041375520      2.0731091847  
H           3.875667018     -1.3433486366      3.0936346078  
C           3.600573247     -0.1209834773     -1.5453461298  
C           4.772628142      0.8507503019     -1.8053681619  
H           5.540032412      0.8166759525     -1.0327882984  
H           4.419095010      1.8809119655     -1.8900607068  
H           5.250134669      0.5764795086     -2.7542495451  
C           4.118856799     -1.5610869547     -1.3632010602  
H           4.568632953     -1.9045357879     -2.3028232393  
H           3.310534012     -2.2567304021     -1.1122034021  
H           4.886374957     -1.6329342739     -0.5883083666  
C           2.684847423     -0.0794134573     -2.7875898775  
H           3.290040190     -0.3041306202     -3.6747584615  
H           2.234702103      0.9076342951     -2.9264632516  
H           1.876285089     -0.8098430612     -2.7241097601  
C          -3.095611786      0.1972617708      1.6047256357  
C          -2.382438872      1.0955137572      2.6446105437  
H          -2.871603069      0.9530519835      3.6159436811  
H          -2.470814909      2.1512939624      2.3758535635  
H          -1.328124220      0.8529576086      2.7704652555  
C          -3.107418519     -1.2720680299      2.0685164983  
H          -2.114734647     -1.7208198923      2.0831343199  
H          -3.750570551     -1.8942651343      1.4393053479  
H          -3.507576201     -1.3198616773      3.0883225554  
C          -4.548243237      0.7011723436      1.4912310420  
H          -5.177895700      0.0483529471      0.8809814837  
H          -4.596843640      1.7177449910      1.0917741805  
H          -4.986148071      0.7202464039      2.4970588030  
C          -3.145817284     -0.1213659869     -1.5253917054  
C          -3.657182049     -1.5641917333     -1.3457504356  
H          -4.107557587     -1.9072058358     -2.2852633600  
H          -4.422621894     -1.6413716175     -0.5692978065  
H          -2.845186869     -2.2567742476     -1.0982240603  
C          -4.322592522      0.8459332642     -1.7807728553  
H          -3.974110892      1.8781560396     -1.8615549495  
H          -5.089564469      0.8048404467     -1.0080873331  
H          -4.799256693      0.5731787920     -2.7305213714  
C          -2.232512966     -0.0723963446     -2.7692009404  
H          -1.420355307     -0.7990948804     -2.7088749253  
H          -1.787495819      0.9172033537     -2.9066509833  
H          -2.838167298     -0.2979164729     -3.6558484348  
N           0.233806499     -2.1712662762     -0.2416208794  
C           0.238569741     -3.3286493094     -0.2543923624  
C           0.252738672     -4.7831781222     -0.1782995767  
H           0.316204430     -5.2265384738     -1.1761015887  
H           1.111471281     -5.1088017223      0.4163889713  
H          -0.659748351     -5.1336914658      0.3131133013  
H           0.215123658      0.1705188112     -1.6041347730  
H           0.289701496     -0.4515905298      1.7291909694  
C           0.173210370     -1.4285209260      2.9882916941  
O           0.211195351     -2.5820200258      2.6541005082  
O           0.160619394     -0.6170541387      3.8708072069  
N           0.220886401      6.2722094709     -0.2027265449  
H          -0.745471553      6.7962435821     -0.1626942155  
H           1.048474128      6.9830274844     -0.3985732843 
79 
Ir_POCOP_ tbutyl_NH2_Mol2 
C            2.00854045      0.2396425899     -1.4973304335  
C            1.22587672      1.3269904923     -1.9142652793  
C           -0.09142733      1.3757590256     -1.4311424266  
C           -0.62378763      0.4043258266     -0.5897035990  
C            0.19628945     -0.6752113388     -0.2029144171  
C           1.527521205     -0.7603451923     -0.6584735558  
H          -1.646560634      0.4780741857     -0.2326341465  
H           2.164067723     -1.5867594951     -0.3568550740  
O           3.317572047      0.1524897645     -1.9416382724  
O          -0.903060068      2.4291864978     -1.8174708423  
P           3.829213633      1.4067721706     -2.9827928529  
P          -0.193172942      3.5540833658     -2.8904502067  
Ir          1.971362994      2.7742532643     -3.2014119937  
C           4.349031212      0.3687375109     -4.4884462181  
C           5.304088050      2.0434390667     -1.9642708581  
C           3.080771299     -0.4086493916     -4.9098000272  
H           2.242726897      0.2667580384     -5.1009400428  
H           3.294885471     -0.9638750355     -5.8313347354  
H           2.773983855     -1.1253672056     -4.1435281507  
C           5.475499036     -0.6409639034     -4.2050922646  
H           5.257352329     -1.2582864116     -3.3292586593  
H           5.580947782     -1.3103533309     -5.0683251764  
H           6.442314629     -0.1520325439     -4.0576730367  
C           4.757697848      1.3114410282     -5.6389926428  
H           4.939745493      0.7143887845     -6.5412393829  
H           3.968411631      2.0344718793     -5.8601685679  
H           5.675255203      1.8653732157     -5.4230055914  
C           4.684168453      2.8925382562     -0.8302661525  
H           4.037445061      2.2911314252     -0.1845411754  
H           5.491835083      3.3034708860     -0.2112832936  
H           4.090583863      3.7200779600     -1.2272973005  
C           6.145053761      0.9232322927     -1.3203900488  
H           6.865479231      1.3771693591     -0.6282780191  
H           6.715408407      0.3473654316     -2.0510264641  
H           5.518320015      0.2329483351     -0.7510457339  
C           6.190361626      2.9493770463     -2.8401694960  
H           6.924763613      3.4577523600     -2.2033736517  
H           6.749339063      2.3810624314     -3.5897196265  
H           5.604024684      3.7187909888     -3.3527741530  
C          -1.468210323      3.4072968498     -4.2996548695  
C          -0.409244189      5.1462021388     -1.8754122830  
C          -1.162012271      2.0644984364     -5.0050284650  
H          -0.134964424      2.0438376921     -5.3987412240  
H          -1.290937820      1.2167618232     -4.3247196557  
H          -1.857152439      1.9353121369     -5.8442941938  
C          -2.930062164      3.3486691021     -3.8135722650  
H          -3.062719868      2.5854050312     -3.0432586862  
H          -3.283220755      4.3025047554     -3.4180304751  
H          -3.574892741      3.0892318703     -4.6627653834  
C          -1.285186782      4.5670851520     -5.2972369188  
H          -1.887345535      4.3698027200     -6.1926923320  
H          -1.620941966      5.5234142896     -4.8850639059  
H          -0.242519243      4.6729786969     -5.6120762343  
C          -1.869926801      5.4828424450     -1.5270139106  
H          -2.390392054      4.6277387229     -1.0870501173  
H          -1.882492198      6.2971071407     -0.7915178116  
H          -2.434310962      5.8272236053     -2.3977343866  
C           0.246139267      6.3211753477     -2.6295791381  
H          -0.285116641      6.5777443116     -3.5502542892  
H           0.233403237      7.2092706439     -1.9856533202  
H           1.285634762      6.0992851266     -2.8854686310  
C           0.368366273      4.9081242835     -0.5600845997  
H           0.345557524      5.8286648378      0.0362512572  
H          -0.078929037      4.1066643794      0.0338879889  
H           1.412391317      4.6481353847     -0.7547675021  
H           1.654110102      2.4239198578     -4.7374029803  
N          -0.296678466     -1.6355078325      0.6775204210  
H          -1.302041713     -1.7322203370      0.7009910044  
H           0.179080392     -2.5266467984      0.6629622645  
N           2.309954448      3.4426082246     -3.7939751712  
C           2.622813291      4.2279294142     -4.5234730085  
C           3.049649978      5.2784414080     -5.5610653885  
H           3.296339705      6.2364484102     -5.0411818176  
H           3.949291290      4.9154007381     -6.1154861455  
H           2.215625043      5.4531429844     -6.2839166497  
C           1.247585076      2.3814215128     -5.6860765057  
O           1.633684847      2.0287192375     -6.5319883587  
O           0.433105484      2.5925123877     -6.2852075987  
H           1.662088112      3.1257849517     -1.9942181363 
75 
Ir_POCOP_ tbutyl_NH2_Mol3 
C            2.00169167      0.2527305999     -1.4812440664  
C            1.20298564      1.3075123952     -1.8819051847  
C           -0.09452700      1.3819812714     -1.4123846518  
C           -0.62494034      0.4215061044     -0.5722275619  
C            0.19925396     -0.6576878204     -0.1846787724  
C           1.531621882     -0.7423688743     -0.6445383650  
H          -1.645448049      0.4941512132     -0.2124557896  
H           2.169086817     -1.5667083378     -0.3427135395  
O           3.315747508      0.1732935760     -1.9377809659  
O          -0.904622982      2.4466011147     -1.8054926237  
P           3.843033805      1.4025810335     -2.9786317165  
P          -0.229155218      3.5688447853     -2.8805574829  
Ir          1.957569696      2.7407664547     -3.2241666695  
C           4.320731376      0.3939311061     -4.4968448158  
C           5.298865594      2.0678898314     -1.9761257594  
C           3.046104154     -0.3789986753     -4.9065061751  
H           2.205989714      0.2987119962     -5.0858993068  
H           3.250030248     -0.9286217689     -5.8334236845  
H           2.747916109     -1.1001032210     -4.1416631811  
C           5.450038866     -0.6131563372     -4.2277316218  
H           5.241023729     -1.2351044542     -3.3534299161  
H           5.546989854     -1.2771187055     -5.0955867772  
H           6.416985791     -0.1233204957     -4.0877087135  
C           4.711175840      1.3467623335     -5.6448201749  
H           4.884268588      0.7553584472     -6.5522705506  
H           3.914976812      2.0671512751     -5.8542038157  
H           5.628739323      1.9027639687     -5.4370410218  
C           4.683402509      2.9146579742     -0.8381576618  
H           4.046440108      2.3116901453     -0.1848178254  
H           5.494669867      3.3311698971     -0.2280502703  
H           4.083015471      3.7405497442     -1.2302211242  
C           6.148525491      0.9507267775     -1.3414662359  
H           6.874012691      1.4086345792     -0.6579915472  
H           6.713001867      0.3772157553     -2.0779346850  
H           5.530653975      0.2588679636     -0.7651143952  
C           6.170497390      2.9760085027     -2.8632745344  
H           6.909080958      3.4876386857     -2.2344241552  
H           6.723665600      2.4092636169     -3.6175962578  
H           5.576314649      3.7434148191     -3.3704659750  
C          -1.431412181      3.4008751277     -4.3160018712  
C          -0.394216895      5.1576074930     -1.8687417220  
C          -1.083129290      2.0562530189     -4.9962998437  
H          -0.050451422      2.0418466571     -5.3563471088  
H          -1.216388377      1.2121875709     -4.3139460785  
H          -1.754366230      1.9088666900     -5.8515811706  
C          -2.900989455      3.3488584171     -3.8620140777  
H          -3.053060681      2.5934205714     -3.0881685664  
H          -3.261252646      4.3068856757     -3.4848893728  
H          -3.524121149      3.0820433768     -4.7243823008  
C          -1.211657419      4.5451689007     -5.3225002185  
H          -1.792996232      4.3387669620     -6.2292232531  
H          -1.550113092      5.5091978850     -4.9325263235  
H          -0.160206084      4.6368252674     -5.6137074632  
C          -1.850544492      5.5046523465     -1.5180362005  
H          -2.375388963      4.6552659716     -1.0732070528  
H          -1.854074815      6.3215960297     -0.7860920108  
H          -2.414379336      5.8498056785     -2.3883269086  
C           0.267955917      6.3231737444     -2.6307696566  
H          -0.263598275      6.5799309410     -3.5505337184  
H           0.263870604      7.2136319852     -1.9902919701  
H           1.306186151      6.0938621163     -2.8883198781  
C           0.390320750      4.9116288631     -0.5596010932  
H           0.381231707      5.8324538469      0.0358806677  
H          -0.059167105      4.1151719468      0.0382035171  
H           1.432408430      4.6439345330     -0.7603382376  
N          -0.287222730     -1.6138762334      0.6944655801  
H          -1.292655186     -1.7129728861      0.7246339211  
H           0.190255294     -2.5046698089      0.6835869386  
N           2.300905089      3.4475159806     -3.7793928573  
C           2.643034843      4.2930875623     -4.5401749620  
C           3.049470857      5.2979276387     -5.4941346170  
H           3.285767602      6.2417147203     -4.9532919090  
H           3.950623373      4.9441982503     -6.0371457529  
H           2.222784873      5.4799709867     -6.2139863596  
H           1.638363349      3.1296967988     -1.9389566338 
81 
Ir_POCOP_ tbutyl_NH2_Mol4 
C            3.13474262      2.3949347786     -4.4161093015  
C            2.23389198      3.2996385487     -3.8111173748  
C            0.93964927      3.3468805216     -4.4194628179  
C            0.69751915      2.8542575676     -5.6972940434  
C            1.71337933      2.1165308154     -6.3390111465  
C           2.944764652      1.8810432327     -5.6942416567  
H          -0.255075509      3.0277756150     -6.1882723713  
H           3.725491685      1.3070062433     -6.1837921445  
O           4.344259167      2.1611652662     -3.7878340325  
O          -0.054337507      4.0782259129     -3.7961271975  
P           4.498537014      2.8423697318     -2.2281291207  
P           0.350260061      4.6842819385     -2.2498778718  
Ir          2.490991405      3.9201823902     -1.8630044117  
C           6.034001283      3.9273281985     -2.5053592815  
C           4.865065196      1.2543177025     -1.2485858113  
C           5.650155115      4.8964243116     -3.6472266433  
H           4.743065893      5.4576187273     -3.4056683003  
H           6.469953060      5.6096739115     -3.7974567408  
H           5.484434269      4.3651780551     -4.5881995755  
C           7.294168861      3.1470829733     -2.9197342947  
H           7.099305393      2.4774026441     -3.7619638491  
H           8.068836193      3.8593132205     -3.2308337053  
H           7.708672500      2.5614183522     -2.0946328669  
C           6.309989851      4.7516208593     -1.2312867121  
H           7.120412930      5.4622632662     -1.4356102049  
H           5.426220263      5.3180326700     -0.9264169739  
H           6.624948099      4.1303168427     -0.3884840413  
C           3.497716702      0.5514941832     -1.0820701699  
H           3.063072041      0.2823533562     -2.0492752233  
H           3.640129508     -0.3722100495     -0.5067743052  
H           2.782001303      1.1873899120     -0.5545408273  
C           5.820046006      0.2844382608     -1.9722441557  
H           5.846098229     -0.6624146071     -1.4183439136  
H           6.844035320      0.6577717655     -2.0255306291  
H           5.477298334      0.0727538809     -2.9876988476  
C           5.415519333      1.6154096125      0.1442930432  
H           5.446084176      0.7108917985      0.7641486325  
H           6.434831595      2.0103567744      0.0965161763  
H           4.781925060      2.3480190871      0.6543718863  
C           0.087436191      6.5482089132     -2.5277180150  
C          -1.042114347      3.9023673910     -1.2211822178  
C           1.328732124      7.0357499447     -3.3153727277  
H           2.256841297      6.8574984724     -2.7639073744  
H           1.407401510      6.5414393497     -4.2881409780  
H           1.237516192      8.1152211686     -3.4910205582  
C          -1.184809264      6.8833316206     -3.3307871910  
H          -1.233838787      6.3069025284     -4.2575594056  
H          -2.101246658      6.7053989142     -2.7656604054  
H          -1.165487541      7.9483517359     -3.5941350433  
C           0.082749783      7.2858482571     -1.1755914021  
H           0.121485794      8.3671574686     -1.3560424176  
H          -0.825184090      7.0857281143     -0.5986844280  
H           0.949901521      7.0175927620     -0.5638935438  
C          -2.460533753      4.2935497466     -1.6721700962  
H          -2.599134250      4.1511048587     -2.7474290017  
H          -3.187981326      3.6564407218     -1.1535358452  
H          -2.703834594      5.3294474668     -1.4210918906  
C          -0.835659095      4.2582633128      0.2651851819  
H          -0.988321036      5.3220438061      0.4673668817  
H          -1.563577982      3.7023696247      0.8689762516  
H           0.167793271      3.9863579111      0.6030187688  
C          -0.867734738      2.3756971403     -1.3931088024  
H          -1.597330455      1.8618335848     -0.7551416519  
H          -1.040229236      2.0635661629     -2.4265695304  
H           0.135593448      2.0535717705     -1.1006412617  
N           1.479021609      1.5712392170     -7.5980404633  
H           1.726460025      2.1585117640     -8.3820056420  
H           1.775323403      0.6132465081     -7.7212392754  
N           2.646493714      4.2813622470     -0.9980305351  
C           2.797849203      4.6377889002      0.0217778839  
C           3.042454968      5.1823220737      1.4413580666  
H           2.959695495      4.3463390976      2.1804072631  
H           4.066209283      5.6302747735      1.4977288480  
H           2.279089727      5.9656842895      1.6770060491  
H           1.935108320      2.7952501098     -1.9462312580  
N           2.795851805      4.8421120079     -2.0628100467  
C           3.151522591      5.7173426902     -2.2243069777  
C           3.486526805      6.9481001776     -2.5872407004  
H           4.361268685      7.2934218884     -1.9810177152  
H           3.760035245      6.9556352430     -3.6721587796  
H           2.618613771      7.6328565302     -2.4148116543 
69 
Ir_POCOP_ tbutyl_OH_Mol1 
C            2.43109959      0.7206986481     -2.2022348063  
C            1.82388480      1.9900836083     -2.2558478187  
C            0.43463436      1.9307512036     -1.9753350903  
C           -0.28563495      0.7837725240     -1.8508398977  
C            0.35412916     -0.4937969275     -2.0507354541  
C           1.707121861     -0.5195756031     -2.1889319363  
H          -1.328543351      0.8264748152     -1.5694915324  
H           2.241069816     -1.4523305824     -2.3069233569  
O           3.794817005      0.6829461026     -2.0557541888  
O          -0.144182158      3.1414358421     -1.6790801830  
P           4.891390498      1.5349913746     -3.0350631887  
P          -0.351338001      4.3584209756     -2.8433473625  
Ir          2.528496424      3.3214508270     -3.8037653379  
C           5.855727371      0.0440418103     -3.7479977903  
C           5.895914619      2.4283775389     -1.6728781801  
C           4.822023938     -0.7660347956     -4.5525418510  
H           4.336872644     -0.1534259689     -5.3155825371  
H           5.289784063     -1.6146505706     -5.0554400664  
H           4.038658967     -1.1636276675     -3.9063192804  
C           6.459916113     -0.8583414434     -2.6578035873  
H           5.732465436     -1.0800076521     -1.8744758386  
H           6.791104727     -1.8107292823     -3.0788055583  
H           7.334444898     -0.3979262070     -2.1972310265  
C           6.945626997      0.5402383744     -4.7156971030  
H           7.391615432     -0.2975463281     -5.2563279925  
H           6.536269405      1.2294832950     -5.4579131726  
H           7.759117106      1.0513208461     -4.2034903034  
C           5.100718880      3.7049098814     -1.3454374513  
H           4.089649866      3.4663059041     -1.0096832881  
H           5.584337597      4.2793386378     -0.5523211351  
H           5.012125768      4.3574488236     -2.2155468558  
C           6.023943191      1.6017827401     -0.3773778547  
H           6.497340906      2.1962441527      0.4078277828  
H           6.628715427      0.7071688022     -0.5021365358  
H           5.046726196      1.2921276831     -0.0027211073  
C           7.283067054      2.8269675920     -2.2033935821  
H           7.763698826      3.5457047301     -1.5359854505  
H           7.946985005      1.9641610758     -2.2670685881  
H           7.221721811      3.2844116210     -3.1935861615  
C          -2.182051373      4.0603474779     -3.3356712405  
C          -0.165971770      5.8818797235     -1.7129784700  
C          -2.136288678      2.9228467962     -4.3726824665  
H          -1.515445086      3.1902982169     -5.2302263818  
H          -1.723939861      2.0068960666     -3.9475540280  
H          -3.134230936      2.6878743178     -4.7483023285  
C          -3.073185226      3.6190069388     -2.1555815547  
H          -2.635407555      2.7887370873     -1.6022282896  
H          -3.261997830      4.4201992331     -1.4455229532  
H          -4.049215993      3.2869349426     -2.5169959595  
C          -2.766674181      5.3168613095     -4.0025820465  
H          -3.722183508      5.0947278688     -4.4829264794  
H          -2.958229407      6.1039318743     -3.2727200290  
H          -2.096890058      5.7170827482     -4.7674747252  
C          -1.210523780      5.9268171447     -0.5850160051  
H          -1.294396615      4.9615492242     -0.0814667410  
H          -0.937414682      6.6700770052      0.1682580797  
H          -2.193997816      6.2090215998     -0.9617824327  
C          -0.224687900      7.1607322885     -2.5685636092  
H          -1.210513805      7.3317774958     -2.9984206094  
H           0.017932862      8.0395400107     -1.9667541431  
H           0.491215913      7.1196315149     -3.3928428630  
C           1.237798686      5.7705952931     -1.0911299948  
H           1.459925859      6.6345574079     -0.4610772576  
H           1.325534711      4.8777354095     -0.4687601152  
H           2.012841989      5.7075035518     -1.8569469063  
H           2.209382407      3.2430690565     -5.1222145437  
H           2.921488007      4.5268919237     -3.4369988316  
O          -0.309515598     -1.7320517578     -1.9875235371  
H          -1.141504867     -2.0858322330     -2.0594748587 
75 
Ir_POCOP_ tbutyl_OH_Mol1b  
C            3.15007046      2.4214493447     -4.4812164220  
C            2.11722278      3.1895632905     -3.8010538988  
C            0.92203131      3.4085900200     -4.4100333040  
C            0.68529952      2.9174546456     -5.7561306153  
C            1.65912940      2.2338415655     -6.4028290364  
C           2.927956288      1.9652389849     -5.7394017730  
H          -0.256565680      3.1432164705     -6.2263458070  
H           3.698624297      1.3872982820     -6.2155274096  
O           4.337624632      2.1616187882     -3.8396605705  
O          -0.059869944      4.1251037681     -3.7757460125  
P           4.532942392      2.8058141243     -2.2593147147  
P           0.308754137      4.7230263240     -2.2233983370  
Ir          2.511214188      4.0010560681     -1.8518770435  
C           6.084723690      3.9060274731     -2.5090909088  
C           4.894852830      1.1900228490     -1.2751057659  
C           5.710538466      4.8972283390     -3.6275432231  
H           4.798677238      5.4385033629     -3.3706491311  
H           6.488896678      5.6318088224     -3.8155079840  
H           5.487365735      4.3720141085     -4.5556101647  
C           7.329545288      3.1202202119     -2.9303301008  
H           7.089235955      2.4497702273     -3.7562104170  
H           8.115529277      3.7999646634     -3.2568830237  
H           7.722247167      2.5405826327     -2.0986109650  
C           6.339374066      4.7120514774     -1.2206026179  
H           7.120161475      5.4574818856     -1.3639393065  
H           5.421927359      5.2357252581     -0.9367669522  
H           6.616286154      4.0799948412     -0.3821453520  
C           3.533612081      0.4847070518     -1.1199416581  
H           3.080636420      0.3091084426     -2.0980220207  
H           3.607165763     -0.4607520915     -0.5846364393  
H           2.834531605      1.1260740582     -0.5808847593  
C           5.843782228      0.2404493800     -2.0285799129  
H           5.886288550     -0.7302369340     -1.5351056582  
H           6.856665862      0.6237179973     -2.0863039625  
H           5.484482441      0.0827015089     -3.0467469829  
C           5.434440073      1.5361091867      0.1236452850  
H           5.460166527      0.6569478446      0.7675424502  
H           6.439720521      1.9474798106      0.0687845663  
H           4.786088567      2.2821071008      0.5918548660  
C          -1.082150195      3.8906094744     -1.1968460521  
C          -1.227421173      6.8855062372     -3.3708465584  
H          -1.237409141      6.2610256636     -4.2663586081  
H          -2.137596672      6.6934171742     -2.8149893618  
H          -1.247862461      7.9269633396     -3.6904072492  
C           0.027441262      7.3508189745     -1.2013339400  
H           0.080488913      8.4276986384     -1.3521444240  
H          -0.867250328      7.1240164707     -0.6290576125  
H           0.897774170      7.0471395717     -0.6137465024  
C          -2.487951477      4.2954577272     -1.6565429397  
H          -2.574150310      4.1955129208     -2.7401100639  
H          -3.238167314      3.6561668109     -1.1927527084  
H          -2.709271809      5.3210264724     -1.3719269305  
C          -0.860930428      4.2132633047      0.2900666782  
H          -0.970704893      5.2732167154      0.4995451502  
H          -1.547230014      3.6571111556      0.9249970646  
H           0.158376864      3.9337184974      0.5675456713  
C          -0.912273189      2.3726467159     -1.4030199918  
H          -1.612699147      1.7916855605     -0.8073623024  
H          -1.033793102      2.1057308614     -2.4538564102  
H           0.098046536      2.0623764475     -1.1332144470  
C           0.035458156      6.5989751180     -2.5394410207  
C           1.257659061      7.0647895827     -3.3577103481  
H           1.224799595      8.1279795111     -3.5885343559  
H           2.181923111      6.8539127360     -2.8145575906  
H           1.338008653      6.5065028758     -4.2919027618  
H           2.014955484      2.8518016380     -1.4172205188  
H           3.160557697      4.7521737654     -2.4271860076  
N           2.686189016      4.6518554470     -0.2834683946  
C           2.799964306      5.1575341482      0.7525182859  
C           2.943765520      5.8070941254      2.0500185378  
H           3.406728105      6.7785135077      1.8877794502  
H           1.947253353      5.9103376080      2.4777806820  
H           3.572182961      5.1669242872      2.6662372235  
O           1.482704817      1.8274383324     -7.6705139974  
H           2.338272059      1.5177373964     -7.9226584078 
78 
Ir_POCOP_ tbutyl_OH_TS 
Ir          -0.00179718     -0.2888887029      0.0232813139 
P            2.32167517      0.1667323693     -0.0195804767 
P           -2.32514777      0.1632589407      0.0071108259 
O            2.38632304      1.8369373807     -0.1408069719 
C            1.17587968      2.5108308208     -0.0393138689 
C            1.21225091      3.9026247203     -0.0699785989 
H            2.15073781      4.4418826615     -0.1197981496 
C           -0.00187446      4.5937454313     -0.0507167445 
C           -1.21585906      3.9011017981     -0.0364941573 
H          -2.168714532      4.4223020172     -0.0647819416 
C          -1.180612791      2.5064015415     -0.0070729743 
C          -0.002025227      1.7596897810      0.0506452132 
O          -2.395033681      1.8367264398     -0.0796491504 
C           3.349042082     -0.0592212869      1.5740707874 
C           2.688848177      0.8592638318      2.6310123663 
H           1.622038602      0.6761560849      2.7542346987 
H           2.835666211      1.9124652225      2.3784942547 
H           3.169136061      0.6739779227      3.5994923289 
C           4.819899877      0.3825845140      1.4427316184 
H           5.272179627      0.3744925901      2.4424105624 
H           4.907070467      1.3995550606      1.0511370901 
H           5.412300731     -0.2914440873      0.8183796585 
C           3.297420530     -1.5303011945      2.0316294344 
H           3.873691385     -2.1847771008      1.3707367160 
H           2.279787893     -1.9181697074      2.0894023625 
H           3.740581574     -1.6079772513      3.0317617254 
C           3.335314817     -0.3084850463     -1.5686184405 
C           4.519558550      0.6515040024     -1.8191665824 
H           5.304185173      0.5741070085     -1.0676363265 
H           4.184179627      1.6904420467     -1.8578913013 
H           4.969715250      0.4044529490     -2.7885839805 
C           3.830586722     -1.7621201619     -1.4383185838 
H           4.265823019     -2.0821702171     -2.3929190248 
H           3.011963118     -2.4512745144     -1.2031389098 
H           4.603939380     -1.8725956454     -0.6736474473 
C           2.401887220     -0.2129339064     -2.7948128598 
H           2.991978271     -0.4129190731     -3.6978603623 
H           1.961988231      0.7836352805     -2.8930605150 
H           1.586427094     -0.9365484888     -2.7456247851 
C          -3.341287440     -0.0919401994      1.6032231690 
C          -2.681685864      0.8149874689      2.6703282906 
H          -3.151341723      0.6082765662      3.6396872325 
H          -2.841800445      1.8706744638      2.4367017799 
H          -1.611787497      0.6425605506      2.7812689809 
C          -3.275146460     -1.5694902976      2.0371338138 
H          -2.253190659     -1.9460178491      2.0933451796 
H          -3.841048738     -2.2195288297      1.3629915489 
H          -3.721713024     -1.6684848201      3.0338442758 
C          -4.816041323      0.3408227389      1.4883021626 
H          -5.407331428     -0.3258820074      0.8552156976 
H          -4.912879025      1.3639719567      1.1154732208 
H          -5.262414366      0.3117935538      2.4901845924 
C          -3.350147857     -0.2815132205     -1.5446152287 
C          -3.842019595     -1.7383541013     -1.4406919019 
H          -4.284887659     -2.0393579707     -2.3979735371 
H          -4.608223378     -1.8665335394     -0.6715093328 
H          -3.019728955     -2.4303372111     -1.2274127876 
C          -4.537007848      0.6820934745     -1.7676030902 
H          -4.201788656      1.7217463678     -1.7892202758 
H          -5.315978127      0.5901772796     -1.0117691479 
H          -4.994237721      0.4537045870     -2.7383269873 
C          -2.425698110     -0.1594445995     -2.7754726415 
H          -1.611123970     -0.8850463178     -2.7487185517 
H          -1.984443512      0.8382701762     -2.8550321610 
H          -3.022680335     -0.3383016125     -3.6783703395 
N          -0.001295082     -2.3956991804     -0.1090763772 
C          -0.001188324     -3.5440586556      0.0346712744 
C          -0.001314698     -4.9621072852      0.3634806021 
H           0.888762492     -5.4544790954     -0.0385250974 
H          -0.001043396     -5.0473756631      1.4553731866 
H          -0.891617205     -5.4543187851     -0.0383032586 
H          -0.007096032     -0.0699879424     -1.5615811011 
H           0.005697569     -0.6453540761      1.7818406344 
C           0.017949272     -1.4684484836      3.1239404892 
O           0.013807070     -2.6384989631      2.8372078514 
O           0.027466250     -0.6314265525      3.9822629736 
O           0.055336237      5.9640101657     -0.0682168923 
H          -0.845238925      6.3109853422     -0.0411641709  
78 
Ir_POCOP_ tbutyl_OH_Mol2  
C            2.67365630      0.9372839617     -1.7565177199  
C            1.86823494      2.0635717650     -2.0428919561  
C            0.55177521      2.1088289217     -1.7446671443  
C           -0.01339485      1.0467143534     -1.0070687905  
C            0.76365430     -0.0224733439     -0.6589684757  
C           2.130352928     -0.0937792223     -1.0702515840  
H          -1.040583154      1.0765087501     -0.6942893612  
H           2.722937484     -0.9739253899     -0.8862043122  
O           3.963419718      0.7825075979     -2.2445242359  
O          -0.291618919      3.1081393619     -2.2147253794  
P           4.713762036      1.9752848196     -3.1361957127  
P           0.227635501      4.3807099836     -3.1657178637  
Ir          2.639323598      3.4086876866     -3.2736111933  
C           5.090143358      1.0665482816     -4.7898783436  
C           6.243572768      2.3286143826     -2.0206161089  
C           3.765521621      0.4749987657     -5.3186381065  
H           3.093292268      1.2387021390     -5.7020687551  
H           3.950438669     -0.1957159377     -6.1612720765  
H           3.251688652     -0.1119923097     -4.5555486833  
C           5.596931117      2.1119567659     -5.7976937663  
H           5.753557705      1.6632880691     -6.7826039652  
H           4.874004946      2.9215014543     -5.9167763166  
H           6.539681011      2.5581085093     -5.4836243052  
C           7.192429124      1.1220415804     -1.9001127733  
H           7.887739451      1.2591947962     -1.0668181747  
H           7.812847765      0.9960227536     -2.7826469372  
H           6.634884189      0.2026615327     -1.7110976011  
C           6.957533313      3.5561790633     -2.6100388526  
H           7.730705669      3.9245968905     -1.9308769584  
H           7.437453149      3.3235676781     -3.5607036714  
H           6.252808270      4.3710973480     -2.7835987639  
C          -0.866118994      4.1698575949     -4.7262855054  
C          -0.243152297      5.8840119630     -2.0737892627  
C          -0.370454801      2.8990974927     -5.4451509813  
H           0.622554430      3.0360656262     -5.8735416147  
H          -0.361933603      2.0406316162     -4.7705440540  
H          -1.032006760      2.6397785811     -6.2755540879  
C          -2.352110139      3.9657676883     -4.3681621857  
H          -2.462998003      3.2789001514     -3.5273332079  
H          -2.857244586      4.8951380467     -4.1194584274  
H          -2.901394763      3.5373689765     -5.2107005451  
C          -0.644246514      5.3795425530     -5.6502642662  
H          -1.175927399      5.2526930679     -6.5975182843  
H          -0.993304566      6.3067101478     -5.1976697349  
H           0.415814087      5.5051450731     -5.8815671019  
C          -1.724598658      6.2708596928     -2.1757350978  
H          -2.364154394      5.4151154133     -1.9527882365  
H          -1.962606894      7.0546060677     -1.4501232840  
H          -1.975205228      6.6591191441     -3.1619294098  
C           0.661817553      7.0387140068     -2.5392560511  
H           0.465345778      7.3073266690     -3.5782882682  
H           0.504912282      7.9324552653     -1.9300375009  
H           1.715941094      6.7713459570     -2.4673774752  
C           0.058219711      5.5079345204     -0.6022912690  
H           0.519121462      6.3309293926     -0.0513814285  
H          -0.852710371      5.2308743693     -0.0699690692  
H           0.702189040      4.6404524161     -0.5072111451  
H           1.950750984      2.2563886326     -4.2495211280  
H           2.931980115      4.0471516454     -1.5879284329  
O           0.222091526     -1.0229297735      0.0654471857  
H           0.927467771     -1.6457292676      0.2209096374  
N           3.136891851      4.4672655867     -4.0481569555  
C           3.505428458      5.4324157166     -4.5625169357  
C           3.956949706      6.6181864160     -5.1870182079  
H           4.222014436      7.3566585750     -4.4286784403  
H           4.832373423      6.3947667123     -5.7969019978  
H           3.164663673      7.0191947516     -5.8206122440  
C           3.368687338      4.8444722471     -0.8470879949  
O           3.169897678      4.8129983359      0.3668438784  
O           4.085410833      5.7373650261     -1.4660695662  
C           6.088984552     -0.0908767775     -4.6249805629  
H           6.043424474     -0.7751416111     -5.4759959232  
H           7.114915231      0.2677136227     -4.5885746630  
H           5.874260456     -0.6739817032     -3.7285777300  
C           5.710316602      2.6490741427     -0.5981962656  
H           5.856338773      3.6940726916     -0.3286460010  
H           4.657796640      2.4053464679     -0.4788317170  
H           6.215873050      2.0606274652      0.1701847530 
74 
Ir_POCOP_ tbutyl_OH_Mol3 
C            2.61079564      0.7914125294     -1.8314371851  
C            1.79491977      1.9391235603     -2.1793286329  
C            0.48175815      1.9613928634     -1.8401291589  
C           -0.10049514      0.8516213075     -1.1186860935  
C            0.66138751     -0.2198995089     -0.7865771825  
C           2.061299410     -0.2532696057     -1.1725210559  
H          -1.140832983      0.8948623821     -0.8297566808  
H           2.675595501     -1.1151211060     -0.9540272695  
O           3.907113106      0.7250964972     -2.2659429023  
O          -0.334114991      2.9784940225     -2.2572651243  
P           4.520332117      1.9927143309     -3.2057449508  
P           0.311026313      4.2126247171     -3.2102273842  
Ir          2.579856875      3.3524449592     -3.5651700924  
C           5.123736066      1.0076628205     -4.7404333811  
C           5.931259785      2.6176235916     -2.0819310251  
C           3.903566173      0.2259050432     -5.2738535474  
H           3.122850371      0.8965659531     -5.6282212946  
H           4.182528274     -0.4184853663     -6.1097680428  
H           3.473630595     -0.4111351626     -4.4972801638  
C           5.579757084      1.9970593263     -5.8296670167  
H           5.785310073      1.4802268967     -6.7684882539  
H           4.805326654      2.7420480891     -6.0233840744  
H           6.482510932      2.5347365265     -5.5462241199  
C           5.241743817      3.4149972830     -0.9435413262  
C           6.746628221      1.4686015639     -1.4495656898  
H           7.421034185      1.8581676338     -0.6865497721  
H           7.369277741      0.9395013234     -2.1658509802  
H           6.094175978      0.7417775812     -0.9634506853  
C           6.833864388      3.5477731807     -2.9075290421  
H           7.519435081      4.0990947698     -2.2644577475  
H           7.437889254      2.9927922661     -3.6254312521  
H           6.235802554      4.2773317306     -3.4574398473  
C          -0.921880696      4.1584902076     -4.6807132881  
C           0.109438229      5.7309422540     -2.0810426276  
C          -0.589726688      2.8734217486     -5.4671392268  
H           0.382899683      2.9422315993     -5.9546640886  
H          -0.596570261      2.0000431035     -4.8100459172  
H          -1.325259154      2.6899536508     -6.2521272290  
C          -2.388466300      4.0622984121     -4.2179052042  
H          -2.516304375      3.2850895681     -3.4629503722  
H          -2.761472089      4.9935413169     -3.8028564418  
H          -3.043619617      3.8142949027     -5.0538321135  
C          -0.701138645      5.3738088251     -5.5958422994  
H          -1.227801323      5.2527921590     -6.5435420429  
H          -1.068921620      6.2903631225     -5.1362848749  
H           0.358707160      5.5088132555     -5.8196278114  
C          -1.355995924      6.0410906844     -1.7480859114  
H          -1.898258116      5.1343172598     -1.4758870419  
H          -1.422373657      6.7319576253     -0.9074467634  
H          -1.861800358      6.5152121295     -2.5873926059  
C           0.798346800      6.9324823169     -2.7531710313  
H           0.332137631      7.2018299892     -3.6985104206  
H           0.773034258      7.8103940100     -2.1071836797  
H           1.845896406      6.7025430457     -2.9575639342  
C           0.871884028      5.3745691608     -0.7924246931  
H           0.924451598      6.2177058557     -0.1041850668  
H           0.394039813      4.5427111859     -0.2717209367  
H           1.891688998      5.0540497206     -1.0183892563  
H           1.828962618      2.2264337071     -4.3967639514  
O           0.133726260     -1.2471225607     -0.1044426236  
H           0.852051204     -1.8458270212      0.0552404407  
H           5.529357803      4.4650756809     -0.9291153286  
H           4.154037152      3.4108389883     -1.0366689739  
N           2.953408274      4.3064202141     -4.5209191322  
C           3.273519240      5.2904628821     -4.9842868721  
C           3.685306350      6.5774211935     -5.5521086752  
H           3.410947652      7.3713436735     -4.8600648785  
H           4.764424612      6.5929383556     -5.6923215915  
H           3.184975145      6.7458205555     -6.5045718290  
C           6.239284759      0.0060511994     -4.4033247107  
H           6.396059023     -0.6967462041     -5.2234249058  
H           7.188533501      0.5153927582     -4.2417489978  
H           5.989596782     -0.5719572187     -3.5111862305  
H           5.465253855      2.9920938307      0.0362861593 
80 
Ir_POCOP_ tbutyl_OH_Mol4 
C            2.49714035      0.6474261147     -2.0122194964  
C            1.63561685      1.7224156890     -2.4942158890  
C            0.38184209      1.8394048102     -1.9844309807  
C           -0.14615058      0.8170721053     -1.0894007396  
C            0.63032482     -0.2276183951     -0.7176920914  
C           2.009592461     -0.2913861274     -1.1647486632  
H          -1.164681397      0.8915730161     -0.7465594854  
H           2.685754058     -1.0264208195     -0.7602048590  
O           3.845168058      0.6847268423     -2.2705788431  
O          -0.347313289      2.9815494494     -2.2018465682  
P           4.468078030      1.9804138607     -3.1990311909  
P           0.324988768      4.1986749090     -3.1927181274  
Ir          2.625712537      3.5057843004     -3.5043643734  
C           5.105403819      0.9577885799     -4.7166025883  
C           5.919773035      2.5649224833     -2.0776174693  
C           3.959221556      0.0331546616     -5.1909569576  
H           3.029267668      0.5577627253     -5.3707838226  
H           4.216121335     -0.5176583881     -6.0931854806  
H           3.715625285     -0.7060170215     -4.4284470811  
C           5.502546101      1.9432460289     -5.8308046326  
H           5.665732401      1.4373648974     -6.7814419820  
H           4.723804954      2.6920980792     -5.9701474991  
H           6.408424689      2.4860870657     -5.5775659969  
C           5.277603083      3.3517914545     -0.9166169974  
C           6.743551997      1.4194511491     -1.4544066688  
H           7.389436402      1.8014866607     -0.6639523809  
H           7.391419667      0.9164581273     -2.1619349626  
H           6.087501575      0.6718785578     -1.0064729506  
C           6.801695737      3.5203059959     -2.8975933868  
H           7.505639074      4.0585350569     -2.2651382663  
H           7.372348503      2.9837976500     -3.6512387816  
H           6.177173980      4.2558439544     -3.4064105304  
C          -1.032957744      4.1334660426     -4.5938012280  
C           0.100249678      5.7394647816     -2.0547342537  
C          -0.996250598      2.7563180260     -5.2936665916  
H          -0.201133823      2.6822774291     -6.0151225265  
H          -0.875607120      1.9478886918     -4.5708055220  
H          -1.903485686      2.5441982498     -5.8527691291  
C          -2.479580789      4.2250880007     -4.0560469506  
H          -2.638250573      3.5022244550     -3.2533998397  
H          -2.762863372      5.2056518463     -3.7014290929  
H          -3.202199903      3.9939274439     -4.8379577739  
C          -0.725442463      5.2528030706     -5.5991893796  
H          -1.251678050      5.1037477999     -6.5413323586  
H          -1.006125462      6.2253591541     -5.1992336400  
H           0.347402542      5.2714416761     -5.8064635311  
C          -1.357793415      6.0555350966     -1.6961812711  
H          -1.909864506      5.1490943566     -1.4441316118  
H          -1.413750362      6.7310509245     -0.8433538315  
H          -1.849838856      6.5705257247     -2.5176460028  
C           0.744850125      6.9702829984     -2.7167436678  
H           0.326637235      7.1700965947     -3.6996790790  
H           0.622288965      7.8615331987     -2.1032729871  
H           1.812569542      6.8110791146     -2.8452557975  
C           0.867518785      5.4083214323     -0.7621261249  
H           0.887297020      6.2459808427     -0.0670131780  
H           0.423197514      4.5507477040     -0.2542270075  
H           1.897875758      5.1297273604     -0.9896534568  
O           0.147951040     -1.1945834940      0.0774925737  
H           0.847261058     -1.8269990913      0.1415572852  
H           6.015001241      3.9259209232     -0.3590648227  
H           4.775430991      2.6802834469     -0.2161490259  
N           2.267465220      2.9142570809     -4.9546229391  
C           2.123733220      2.6900962618     -6.0774035810  
C           1.964167242      2.4453834754     -7.5144640192  
H           1.496359377      3.3252574873     -7.9568439587  
H           2.947036366      2.2868235857     -7.9563853790  
H           1.334575466      1.5709488453     -7.6664462919  
C           6.282332290      0.0263801489     -4.3902189751  
H           6.482119963     -0.6477568621     -5.2240565899  
H           7.196850670      0.5850604183     -4.2177484178  
H           6.060139460     -0.5872795468     -3.5157054303  
N           3.218968953      4.8188292014     -3.7287819980  
C           3.706212934      5.7654627083     -4.1975863561  
C           4.317899084      6.9463647772     -4.8100497683  
H           3.577009030      7.4403549549     -5.4367218772  
H           4.664007399      7.6376693080     -4.0443124641  
H           5.157959233      6.6365348145     -5.4302247334  
H           2.758724840      3.4469381619     -2.2584565229  
H           4.529041172      4.0606059280     -1.2831737005
89
TS2 - pCF3
Ir           0.20156232     -0.3155828344      0.0879288934 
P            2.19220043      0.9945298326      0.1278346307 
P           -2.12501537     -0.8214137884     -0.0949865229 
O            1.59142133      2.5547187033     -0.0842295533 
C            0.21850989      2.7092289651     -0.0207556259 
C           -0.28863108      4.0069384347     -0.0846029519 
H            0.38571308      4.8555369394     -0.1450729859 
C           -1.67736499      4.1747946867     -0.0817172409 
C           -2.53706068      3.0711119861     -0.0394508893 
H          -3.615812387      3.1918439371     -0.0655406014 
C          -1.973105781      1.7960332758      0.0231604838 
C          -0.590353937      1.5677387364      0.0789716526 
O          -2.830101593      0.7104407743      0.0003438834 
C           3.098795439      1.2252444713      1.7914909480 
C           2.079738239      1.8583751255      2.7686712594 
H           1.165533268      1.2672578669      2.8623493649 
H           1.808428160      2.8732036894      2.4641415961 
H           2.544155125      1.9186053539      3.7606577192 
C           4.307346964      2.1797577650      1.6956010838 
H           4.677577883      2.3702564237      2.7109684536 
H           4.033126633      3.1450200565      1.2592233931 
H           5.137019181      1.7556933550      1.1242119649 
C           3.548968106     -0.1465975269      2.3340853245 
H           4.260703523     -0.6459138092      1.6702005285 
H           2.703559618     -0.8173743028      2.5081351007 
H           4.055383917      0.0097433432      3.2950155349 
C           3.397803088      0.9077748549     -1.3519194101 
C           4.102375749      2.2579701499     -1.6206956263 
H           4.793474156      2.5499152484     -0.8299440546 
H           3.379721260      3.0654919426     -1.7654242950 
H           4.684778852      2.1587037428     -2.5454160040 
C           4.437175336     -0.2082306259     -1.1164523659 
H           5.018173359     -0.3486994092     -2.0364385479 
H           3.964552279     -1.1671207762     -0.8777441857 
H           5.143777530      0.0381007605     -0.3189863088 
C           2.571808688      0.5596616073     -2.6107555090 
H           3.244774412      0.5690799955     -3.4767357943 
H           1.779090028      1.2918007003     -2.7965946699 
H           2.117819933     -0.4312439825     -2.5424064635 
C          -3.012661353     -1.6770400185      1.3579432376 
C          -2.840555637     -0.7656412257      2.5955122402 
H          -3.288517217     -1.2714847290      3.4596508271 
H          -3.350891589      0.1930447350      2.4639486768 
H          -1.792139591     -0.5731297790      2.8299518081 
C          -2.335865824     -3.0386295505      1.6131004286 
H          -1.287488498     -2.9275820584      1.8931540241 
H          -2.395894201     -3.7049153783      0.7479349557 
H          -2.835399681     -3.5513007300      2.4427766393 
C          -4.525813126     -1.8696655558      1.1275036570 
H          -4.742668648     -2.6115956965      0.3548966831 
H          -5.029043336     -0.9321290797      0.8714747410 
H          -4.969250856     -2.2378241428      2.0613504592 
C          -2.797131662     -1.3994351549     -1.7934633977 
C          -2.672141698     -2.9320008821     -1.9181113248 
H          -2.913124896     -3.2226182523     -2.9483941366 
H          -3.362659824     -3.4649124097     -1.2586753768 
H          -1.654451959     -3.2793382856     -1.7085383120 
C          -4.257667835     -0.9492529376     -2.0293148200 
H          -4.366481357      0.1327280196     -1.9146897957 
H          -4.973412478     -1.4396870824     -1.3702534357 
H          -4.531143561     -1.2070790561     -3.0601159208 
C          -1.935490499     -0.7438177358     -2.8965674059 
H          -0.909602982     -1.1173343706     -2.8906049135 
H          -1.907156910      0.3471917160     -2.8074867247 
H          -2.380139545     -0.9875850366     -3.8690542170 
N           1.048204384     -2.2687978788     -0.1671785911 
C           1.527671723     -3.3017895292     -0.3796466118 
C           2.138716222     -4.5933223724     -0.6590326044 
H           1.671647209     -5.0344758672     -1.5477418184 
H           3.209769722     -4.4561192377     -0.8500044058 
H           2.005624115     -5.2686540527      0.2011934802 
H           0.213614201     -0.0982257619     -1.4651397054 
H           0.187419650     -0.4420724658      1.9269060662 
H           0.378662302     -1.2475043744      2.2659138871 
O           0.706235204     -2.3400368567      3.2436343913 
H           0.558572386     -3.4593401054      3.1790304714 
H           0.248459824     -2.0743969560      4.0588025050 
O           0.414940540     -4.8011066422      3.2422198934 
H           1.244998176     -5.9142635298      2.3907050567 
H          -1.145801198     -5.4506316612      3.4715067439 
O          -2.028310671     -5.8695526056      3.7000116385 
O           1.758445828     -6.6422132395      1.9096621749 
H           1.059416630     -7.1426122871      1.4596146877 
H          -2.303681519     -5.3733747811      4.4862094076 
H           0.765714385     -4.9945576138      4.1268812817 
C          -2.253331036      5.5527562080     -0.2232044430 
F          -3.447545933      5.6787543125      0.4027906156 
F          -1.435976034      6.5079303728      0.2802573288 
F          -2.470676539      5.8836541681     -1.5242796441
78
p-CF3 Mol 5
Ir           0.00240875     -0.3034671127      0.1623784698 
P            2.35487472      0.1242231250     -0.0235060139 
P           -2.35189410      0.1313204276     -0.0043244597 
O            2.40402545      1.7885388455     -0.0971590571 
C            1.19093157      2.4654540554     -0.0730041052 
C            1.22113380      3.8516358942     -0.1879128107 
H            2.16535955      4.3763845662     -0.2701058272 
C            0.00587137      4.5388037554     -0.2195553997 
C           -1.21062615      3.8569619309     -0.1550736521 
H          -2.154468194      4.3856260735     -0.2112432590 
C          -1.182811642      2.4703931672     -0.0412224565 
C           0.003558946      1.7320332921      0.0331769764 
O          -2.399187937      1.7975768370     -0.0334338815 
C           3.423434491     -0.2051939704      1.5206342695 
C           2.929713343      0.7505757923      2.6316227833 
H           1.869789398      0.6326367867      2.8723936828 
H           3.099967369      1.7962253604      2.3661912232 
H           3.492210612      0.5365196910      3.5467636280 
C           4.923892592      0.0792950863      1.3060606791 
H           5.436063619     -0.0224034195      2.2696416936 
H           5.099888689      1.0966531574      0.9480689109 
H           5.393019205     -0.6263591961      0.6173798377 
C           3.229265511     -1.6709086891      1.9615942782 
H           3.587543173     -2.3817988983      1.2115816684 
H           2.181926313     -1.9026265431      2.1778603237 
H           3.803436346     -1.8464875439      2.8780958189 
C           3.229532321     -0.3312015620     -1.6522287763 
C           4.450428747      0.5802341405     -1.9169083880 
H           5.271573582      0.4167751595     -1.2212698124 
H           4.174960835      1.6368304632     -1.8864940275 
H           4.827185121      0.3615475291     -2.9222765159 
C           3.642190909     -1.8159251617     -1.6310133702 
H           4.024610690     -2.0925542142     -2.6199098121 
H           2.793045162     -2.4735992327     -1.4145017044 
H           4.435780849     -2.0218948099     -0.9082418326 
C           2.227742948     -0.1026789761     -2.8062343378 
H           2.760386444     -0.2317202089     -3.7546402397 
H           1.810015913      0.9084336461     -2.7985948129 
H           1.404767842     -0.8199912428     -2.7857670344 
C          -3.417009691     -0.2390403879      1.5331284513 
C          -2.932747275      0.6971222218      2.6645004308 
H          -3.492338403      0.4570267030      3.5750030756 
H          -3.113977309      1.7463327172      2.4217095646 
H          -1.871381442      0.5853572081      2.9026941233 
C          -3.207862334     -1.7120683709      1.9412601916 
H          -2.158965768     -1.9363135652      2.1570481216 
H          -3.554824112     -2.4095162738      1.1732471693 
H          -3.784498789     -1.9149292768      2.8505327776 
C          -4.921079306      0.0322250365      1.3264273247 
H          -5.382552405     -0.6640282813      0.6231765581 
H          -5.110310879      1.0546751705      0.9909732465 
H          -5.430493612     -0.0968117685      2.2882388103 
C          -3.232524155     -0.2814526639     -1.6424388894 
C          -3.637308924     -1.7685652463     -1.6619912730 
H          -4.027318492     -2.0179983302     -2.6552632678 
H          -4.423539865     -2.0000965948     -0.9382300508 
H          -2.782656919     -2.4278245962     -1.4726145740 
C          -4.460057071      0.6305078913     -1.8753114629 
H          -4.192247463      1.6876847055     -1.8089185052 
H          -5.280312922      0.4369736793     -1.1860740315 
H          -4.835436890      0.4440976058     -2.8877552867 
C          -2.238841403     -0.0135764932     -2.7954863671 
H          -1.414610853     -0.7298566461     -2.8048033512 
H          -1.822527157      0.9976828310     -2.7581983996 
H          -2.778105850     -0.1129035215     -3.7440044130 
N           0.002014939     -2.4513336634      0.1982511026 
C          -0.000245822     -3.6092947507      0.2047309962 
C          -0.003382268     -5.0667496706      0.2048695047 
H          -0.047848209     -5.4380254726     -0.8233035147 
H           0.906896341     -5.4433938538      0.6802256510 
H          -0.872142071     -5.4393015841      0.7554069360 
H          -0.001824560     -0.2878751931     -1.3930319394 
H          -0.394892535     -0.3280012429      2.0146841367 
H           0.406303093     -0.3392128913      2.0125240496 
C           0.011401180      6.0455235730     -0.2833776327 
F          -1.102131111      6.5225382252     -0.8767614180 
F           0.068810379      6.5874745369      0.9528924704 
F           1.076386769      6.5084697575     -0.9705925198 
89
TS 2 - CH3
Ir           0.23493621     -0.3499627714      0.0176036691 
P            2.21159588      0.9749773802      0.0992931532 
P           -2.08293652     -0.8481140082     -0.2064621905 
O            1.60654482      2.5451742341      0.1129814208 
C            0.22462801      2.6859439981      0.1052259595 
C           -0.29481656      3.9822072398      0.0690659244 
H            0.38293911      4.8331403725      0.0761396919 
C           -1.68368751      4.1692898102     -0.0008397550 
C           -2.51505726      3.0394520901     -0.0480206155 
H          -3.594488715      3.1451715685     -0.1343863102 
C          -1.946901182      1.7635099887     -0.0108421996 
C          -0.569488996      1.5322118030      0.0974618103 
O          -2.799465489      0.6732313440     -0.1262373641 
C           3.220522140      1.0028370932      1.7190559625 
C           2.260480153      1.4906587412      2.8295226241 
H           1.372038027      0.8619587450      2.9180632921 
H           1.941669874      2.5223922460      2.6577108703 
H           2.795043409      1.4585662496      3.7868895734 
C           4.425491258      1.9650399732      1.6868987849 
H           4.856889724      2.0151315481      2.6949062644 
H           4.129545863      2.9800278710      1.4050947757 
H           5.217570744      1.6279548895      1.0134142032 
C           3.699163379     -0.4274095346      2.0409224493 
H           4.424332377     -0.7989120906      1.3116378230 
H           2.866015104     -1.1336434393      2.0821294957 
H           4.191255200     -0.4248860829      3.0212806865 
C           3.336042567      1.0737284079     -1.4463168455 
C           4.044513548      2.4425253542     -1.5740633332 
H           4.778076050      2.6251265254     -0.7888216671 
H           3.325688488      3.2667730709     -1.5744485774 
H           4.578158810      2.4615654963     -2.5333285512 
C           4.369687862     -0.0707197636     -1.4249399054 
H           4.893614557     -0.0918497589     -2.3888303140 
H           3.896240727     -1.0493420319     -1.2892452238 
H           5.126064397      0.0613576080     -0.6459122988 
C           2.440133643      0.9070903819     -2.6952741078 
H           3.061645010      1.0526909282     -3.5874509377 
H           1.634662875      1.6486677862     -2.7254625016 
H           1.993224716     -0.0876573010     -2.7494553741 
C          -2.971907397     -1.7204798568      1.2375852788 
C          -2.805619199     -0.8143263855      2.4799553463 
H          -3.265036692     -1.3199326402      3.3382071192 
H          -3.311224635      0.1466246468      2.3447627137 
H          -1.758788391     -0.6260015311      2.7236443493 
C          -2.287153440     -3.0808829869      1.4776719279 
H          -1.213841028     -2.9753242222      1.6434055398 
H          -2.436139777     -3.7656930301      0.6376769735 
H          -2.705772343     -3.5631296486      2.3683460364 
C          -4.483756144     -1.9224495559      1.0093842769 
H          -4.697655699     -2.6504211217      0.2226425921 
H          -4.993833263     -0.9833488752      0.7719091384 
H          -4.922545463     -2.3110212923      1.9370817408 
C          -2.740589163     -1.4241842330     -1.9099359845 
C          -2.608357431     -2.9552174358     -2.0437913761 
H          -2.839339268     -3.2404156893     -3.0780872720 
H          -3.303553591     -3.4949628780     -1.3943548175 
H          -1.590725892     -3.2999946945     -1.8285772718 
C          -4.203079690     -0.9831333151     -2.1519651524 
H          -4.316401712      0.0995165826     -2.0462059057 
H          -4.917904966     -1.4705643175     -1.4891448993 
H          -4.474415701     -1.2508552133     -3.1812189293 
C          -1.878535617     -0.7567024116     -3.0051937541 
H          -0.847896638     -1.1166989909     -2.9911410434 
H          -1.863063997      0.3343009401     -2.9106890035 
H          -2.313137898     -1.0018670137     -3.9821641665 
N           1.084937809     -2.3164493941     -0.2363182239 
C           1.535928297     -3.3769503196     -0.3643029166 
C           2.093628563     -4.7149491349     -0.5098271125 
H           1.737068538     -5.1649748316     -1.4435396452 
H           3.188343770     -4.6560175576     -0.5381299691 
H           1.779883164     -5.3364146833      0.3439553238 
H           0.244585331     -0.0888725458     -1.5331703154 
H           0.212567772     -0.6097118266      1.8236690784 
H           0.414951307     -1.3401331342      2.3570169979 
O           0.631015325     -2.1757102543      3.4493602380 
H           0.340919256     -3.2995582359      3.4859187661 
H           1.584951313     -2.1641161207      3.6305103782 
O           0.076123698     -4.5673555296      3.6402492824 
H           0.695925399     -5.7527440591      2.6568833518 
H          -1.537829534     -4.9957044207      4.0346515447 
O          -2.455291143     -5.2675971774      4.3279069614 
O           1.056547616     -6.5214567530      2.1148313101 
H           0.269098104     -6.8740667662      1.6712377845 
H          -2.693127064     -4.5795954768      4.9679937917 
H           0.505783096     -4.7814611650      4.4836797866 
C          -2.274915180      5.5618480926     -0.0203915543 
H          -3.200671684      5.5950184964     -0.6052818305 
H          -2.519652871      5.9065327204      0.9932157880 
H          -1.575301050      6.2870775459     -0.4492611321 
78
CH3 - Mol 5
Ir           0.00252991     -0.3070990242      0.1532271885 
P            2.35218077      0.1339800291     -0.0203050673 
P           -2.34710136      0.1332553231     -0.0126540936 
O            2.40357525      1.7967720812     -0.0741998361 
C            1.18433157      2.4742629518     -0.0547616886 
C            1.20900675      3.8618015574     -0.1566420162 
H            2.16138144      4.3785148020     -0.2183725333 
C            0.00115078      4.5717274958     -0.1956855647 
C           -1.20629922      3.8615784863     -0.1530865501 
H          -2.159134616      4.3779079880     -0.2119710658 
C          -1.180777314      2.4738051390     -0.0510127339 
C           0.002025400      1.7328205794      0.0342305423 
O          -2.400125213      1.7959310548     -0.0665854876 
C           3.420903242     -0.2178760951      1.5204031330 
C           2.937904180      0.7341007739      2.6392452571 
H           1.876576749      0.6263694949      2.8784966361 
H           3.118722342      1.7795873109      2.3806148264 
H           3.498020315      0.5069382407      3.5528622354 
C           4.924226252      0.0523854434      1.3074366092 
H           5.436002551     -0.0605185473      2.2701225962 
H           5.110619163      1.0698570801      0.9550812391 
H           5.385883696     -0.6539290410      0.6141417379 
C           3.214185125     -1.6846634828      1.9519143635 
H           3.563536224     -2.3939228996      1.1959867479 
H           2.165114400     -1.9076349282      2.1686356214 
H           3.789055154     -1.8722908202      2.8656859295 
C           3.231560338     -0.3082317063     -1.6503643185 
C           4.460447286      0.5970375052     -1.8984796830 
H           5.279269786      0.4147450143     -1.2045131185 
H           4.192887119      1.6550286825     -1.8493725009 
H           4.837321862      0.3928915812     -2.9069845231 
C           3.633318522     -1.7963980732     -1.6476022972 
H           4.018099053     -2.0632772601     -2.6384646645 
H           2.778118618     -2.4500905334     -1.4429948270 
H           4.422066912     -2.0182860732     -0.9239114817 
C           2.236075999     -0.0569930469     -2.8056335788 
H           2.770584647     -0.1799572764     -3.7539588429 
H           1.826614690      0.9574036434     -2.7865108447 
H           1.406407865     -0.7668851045     -2.7957940088 
C          -3.409556931     -0.2206258141      1.5321655672 
C          -2.920239163      0.7288661989      2.6502755420 
H          -3.475678976      0.5001750341      3.5663393478 
H          -3.101784432      1.7749530253      2.3944457568 
H          -1.857618007      0.6201599100      2.8836130430 
C          -3.203211470     -1.6886588253      1.9597064876 
H          -2.153895051     -1.9137533040      2.1726955530 
H          -3.556008628     -2.3954564535      1.2029507192 
H          -3.775614313     -1.8776841678      2.8746869188 
C          -4.913607377      0.0512611688      1.3267726379 
H          -5.379081936     -0.6537409659      0.6345792265 
H          -5.100805441      1.0694452409      0.9768649908 
H          -5.420902769     -0.0627201844      2.2916476342 
C          -3.230948857     -0.3102858548     -1.6399086893 
C          -3.635009289     -1.7976902815     -1.6324124419 
H          -4.024791930     -2.0658839751     -2.6208969121 
H          -4.420639438     -2.0165854439     -0.9043687991 
H          -2.779830297     -2.4523186305     -1.4305965781 
C          -4.458462727      0.5969862465     -1.8880426833 
H          -4.188885395      1.6545806776     -1.8394170976 
H          -5.277351482      0.4162890307     -1.1937716179 
H          -4.835933961      0.3932795818     -2.8963722010 
C          -2.236803412     -0.0643084144     -2.7974801808 
H          -1.410372278     -0.7779982007     -2.7889815962 
H          -1.822781902      0.9482679170     -2.7797372074 
H          -2.773933980     -0.1856890563     -3.7445000330 
N          -0.004486812     -2.4567248614      0.1867411499 
C          -0.012571246     -3.6147872382      0.1942190779 
C          -0.021623638     -5.0724090189      0.2006687108 
H           0.033857367     -5.4489718387     -0.8249402393 
H           0.836351791     -5.4501752988      0.7644845446 
H          -0.941176474     -5.4404179788      0.6652515253 
H           0.000198046     -0.2854612155     -1.4021941857 
H          -0.393503507     -0.3374423633      2.0052859479 
H           0.405836460     -0.3386483836      2.0037275177 
C           0.001314438      6.0805479703     -0.2728269953 
H          -0.893811680      6.4557895436     -0.7770513780 
H           0.021777501      6.5246788503      0.7299513209 
H           0.877055432      6.4537447302     -0.8116834295 
87
TS 2 - OH
Ir           0.25499881     -0.3543650315     -0.0030446045 
P            2.18796007      1.0228705771      0.1326221881 
P           -2.03476886     -0.9205388217     -0.3008602624 
O            1.53344990      2.5715987985      0.2932397243 
C            0.14914906      2.6784728023      0.2019452608 
C           -0.40824282      3.9617513858      0.2077118460 
H            0.21760462      4.8448970152      0.3036599988 
C           -1.79940715      4.0832161640      0.0630270168 
C           -2.60101473      2.9463814093     -0.0948384174 
H          -3.676702477      3.0329288263     -0.2322885198 
C          -1.981409994      1.6932111773     -0.0943063287 
C          -0.605678468      1.5029578784      0.0824153925 
O          -2.789008355      0.5870286446     -0.3063897277 
C           3.263591212      0.9143084307      1.7070283683 
C           2.377061555      1.3571737324      2.8935807022 
H           1.470361594      0.7558497829      2.9853764860 
H           2.092038917      2.4093916413      2.8081994393 
H           2.954684724      1.2366985465      3.8185367902 
C           4.515805732      1.8145148038      1.6961325650 
H           4.990704467      1.7534223763      2.6836021592 
H           4.267779617      2.8645078478      1.5152722676 
H           5.260084910      1.4948489723      0.9624717653 
C           3.690504783     -0.5574431244      1.8992629875 
H           4.348229851     -0.9099644309      1.0990742334 
H           2.829476998     -1.2282816920      1.9512610439 
H           4.246166738     -0.6429533937      2.8414201919 
C           3.259121314      1.2655719881     -1.4369438365 
C           4.002017249      2.6220275474     -1.4427231053 
H           4.790512440      2.6874714531     -0.6938197770 
H           3.311202546      3.4566733119     -1.2944326647 
H           4.474163170      2.7480937514     -2.4252366927 
C           4.256855333      0.0970052581     -1.5775800937 
H           4.756356013      0.1741794575     -2.5516849668 
H           3.754305267     -0.8758969082     -1.5434819789 
H           5.036745411      0.1125275354     -0.8108585400 
C           2.317239410      1.2604727530     -2.6625738191 
H           2.910256933      1.5043361146     -3.5522104571 
H           1.522123208      2.0077041564     -2.5757285229 
H           1.856025950      0.2840750639     -2.8204637005 
C          -2.950848378     -1.7612662538      1.1440933026 
C          -2.847467626     -0.8067048959      2.3566240350 
H          -3.321925903     -1.2924488593      3.2182054500 
H          -3.372179265      0.1350502374      2.1712117000 
H          -1.814306340     -0.5828769906      2.6268329494 
C          -2.240014549     -3.0926004874      1.4605933879 
H          -1.173649444     -2.9528443612      1.6482633044 
H          -2.352957548     -3.8172770552      0.6490049024 
H          -2.669179133     -3.5422352681      2.3636113887 
C          -4.448434933     -2.0082955264      0.8727348613 
H          -4.618390781     -2.7639746918      0.1015017660 
H          -4.971315693     -1.0893912516      0.5900976129 
H          -4.909217161     -2.3799842267      1.7967089401 
C          -2.618750752     -1.5708266184     -2.0036255290 
C          -2.472262318     -3.1049135607     -2.0699382434 
H          -2.664475325     -3.4330743543     -3.0992434462 
H          -3.186281461     -3.6237933839     -1.4241726437 
H          -1.460748318     -3.4327522738     -1.8056465836 
C          -4.072632894     -1.1501224879     -2.3186410609 
H          -4.191079094     -0.0644391623     -2.2752162511 
H          -4.808234719     -1.6040937785     -1.6548196397 
H          -4.307344384     -1.4738665122     -3.3404810905 
C          -1.715443366     -0.9422189102     -3.0882099352 
H          -0.685443929     -1.2977498936     -3.0188528390 
H          -1.707619922      0.1509100949     -3.0348182469 
H          -2.109538336     -1.2265433809     -4.0715474668 
N           1.149108382     -2.2973373692     -0.2178483113 
C           1.606952933     -3.3575157356     -0.3227585911 
C           2.157570955     -4.7021492904     -0.4279771029 
H           1.786815830     -5.1813154728     -1.3417953075 
H           3.252113167     -4.6559170502     -0.4671719795 
H           1.843599257     -5.2853258463      0.4512042130 
H           0.298205705     -0.1114410053     -1.5524486543 
H           0.175811761     -0.5620079739      1.8202516012 
H           0.369190972     -1.2468388067      2.3912070592 
O           0.583106721     -2.0613733582      3.5305947239 
H           0.258686870     -3.1725074629      3.6088639890 
H           1.544535118     -2.0934040492      3.6662251912 
O          -0.026691497     -4.4269661470      3.8171823409 
H           0.640353330     -5.5978585392      2.8439863588 
H          -1.644046802     -4.8042807645      4.2019255455 
O          -2.576416101     -5.0492212905      4.4768578696 
O           1.027152442     -6.3682755460      2.3209059610 
H           0.260501607     -6.7187755460      1.8419586780 
H          -2.855902054     -4.2872737235      5.0076533663 
H           0.411353238     -4.6171367844      4.6624727056 
O          -2.334013056      5.3472596796      0.0673210775 
H          -3.298984950      5.3038323193     -0.0577858249 
76
Mol 5 - OH
Ir          -0.00531357     -0.3105530764      0.1609308780 
P            2.34396150      0.1311041650     -0.0249741712 
P           -2.35513236      0.1350916432     -0.0099471258 
O            2.39227827      1.7934490942     -0.1015915377 
C            1.17634898      2.4710553609     -0.0643612747 
C            1.21329962      3.8565477835     -0.1557584402 
H            2.15050366      4.3953540991     -0.2255750937 
C           -0.00250904      4.5505724787     -0.1712442043 
C           -1.22075975      3.8618209480     -0.1181937255 
H          -2.170892606      4.3853801843     -0.1598324184 
C          -1.189267466      2.4724875495     -0.0284347598 
C          -0.007457590      1.7296684983      0.0383441810 
O          -2.408684826      1.8015427537     -0.0319578258 
C           3.417257168     -0.1963703947      1.5173456037 
C           2.930345827      0.7667722366      2.6250719717 
H           1.869141849      0.6582349015      2.8647920755 
H           3.108094010      1.8099648925      2.3549415035 
H           3.490910459      0.5519007485      3.5413596437 
C           4.918670320      0.0799214386      1.2986576930 
H           5.432300524     -0.0187845576      2.2618857193 
H           5.098894526      1.0942870050      0.9343080308 
H           5.383389445     -0.6319483160      0.6130665833 
C           3.219818318     -1.6590395983      1.9665723831 
H           3.570779194     -2.3749156504      1.2175877155 
H           2.172816794     -1.8852708640      2.1896141923 
H           3.798869805     -1.8328580085      2.8803937301 
C           3.220880741     -0.3306518402     -1.6498258839 
C           4.444979172      0.5761710797     -1.9157593838 
H           5.267214691      0.4076697420     -1.2223898749 
H           4.173508818      1.6338065984     -1.8818979638 
H           4.818932905      0.3583817092     -2.9224978228 
C           3.629359630     -1.8166008911     -1.6226030134 
H           4.014422707     -2.0981065842     -2.6092338852 
H           2.777382881     -2.4707898688     -1.4063679523 
H           4.419945924     -2.0226715934     -0.8961984146 
C           2.221868427     -0.1034085051     -2.8068041487 
H           2.755793864     -0.2368200755     -3.7540492796 
H           1.805842367      0.9084751318     -2.8019206730 
H           1.397126225     -0.8187816561     -2.7852858872 
C          -3.430293998     -0.2387556439      1.5194975420 
C          -2.948047235      0.6919414114      2.6564922767 
H          -3.512197697      0.4507374669      3.5639853041 
H          -3.123862213      1.7425285176      2.4156858208 
H          -1.887966297      0.5755198441      2.8974135255 
C          -3.226890965     -1.7132163184      1.9250473533 
H          -2.178971982     -1.9397554566      2.1431128970 
H          -3.572326611     -2.4079114075      1.1538169112 
H          -3.806972983     -1.9173799808      2.8318722728 
C          -4.932181513      0.0378938441      1.3064262051 
H          -5.392256714     -0.6548848011      0.5985339422 
H          -5.115915257      1.0619646271      0.9722604847 
H          -5.447408867     -0.0920130328      2.2650620033 
C          -3.228012639     -0.2745047055     -1.6517924797 
C          -3.628223402     -1.7624750410     -1.6764986378 
H          -4.010149259     -2.0124581908     -2.6728194969 
H          -4.418459531     -1.9977579087     -0.9585255956 
H          -2.772617351     -2.4185799593     -1.4813336777 
C          -4.456061324      0.6347828803     -1.8887761169 
H          -4.189117825      1.6918287170     -1.8185784092 
H          -5.278580535      0.4393467084     -1.2029317193 
H          -4.827449110      0.4499529398     -2.9029902636 
C          -2.228760917     -0.0017870426     -2.7991197150 
H          -1.404516123     -0.7177782078     -2.8064050376 
H          -1.811380915      1.0085519691     -2.7548938122 
H          -2.762805810     -0.0978407692     -3.7508061890 
N           0.004852393     -2.4575906507      0.2096079365 
C           0.016411454     -3.6156446491      0.2269588575 
C           0.031224089     -5.0732329045      0.2426522502 
H           0.016516074     -5.4571042830     -0.7818071091 
H           0.934347139     -5.4336950744      0.7437619964 
H          -0.845616349     -5.4514962973      0.7762135183 
H          -0.007014718     -0.2991642274     -1.3935080227 
H          -0.398989764     -0.3315593611      2.0191299016 
H           0.399189156     -0.3267883344      2.0165559693 
O           0.067273804      5.9057868905     -0.2564179560 
H          -0.822579788      6.2819331705     -0.2671709089 
88
TS 2 - NH2
Ir           0.22298623     -0.3328381954      0.0842597593 
P            2.16948636      1.0336508642      0.1908096741 
P           -2.08123907     -0.8753265847     -0.1728144525 
O            1.53659294      2.5932897819      0.1553263589 
C            0.15602211      2.7056922403      0.0321211459 
C           -0.36376089      3.9801927912     -0.2044624148 
H            0.30182470      4.8386303506     -0.2633546233 
C           -1.74804543      4.1264051661     -0.4126547695 
C           -2.57432668      2.9897187025     -0.3388284296 
H          -3.646061351      3.0689679129     -0.5066984872 
C          -1.993434455      1.7422496959     -0.0988482107 
C          -0.620723081      1.5418676204      0.0970592392 
O          -2.831270671      0.6327821664     -0.1138194425 
C           3.143147819      1.0846814957      1.8303951196 
C           2.157004622      1.5659214992      2.9200407069 
H           1.272112579      0.9299838564      2.9904100979 
H           1.833613950      2.5952933244      2.7400360791 
H           2.671314792      1.5378882528      3.8886500160 
C           4.344437468      2.0517853582      1.8230019325 
H           4.753382856      2.1024995799      2.8401922987 
H           4.053505829      3.0661552173      1.5339032500 
H           5.152311295      1.7149031278      1.1684044405 
C           3.627746893     -0.3426194026      2.1626260057 
H           4.378766843     -0.7025222511      1.4536531894 
H           2.803341491     -1.0596841089      2.1775296879 
H           4.091224094     -0.3366397577      3.1568526443 
C           3.326881834      1.1356229966     -1.3305245943 
C           4.039834787      2.5038146263     -1.4374065136 
H           4.771231852      2.6728807498     -0.6473336241 
H           3.323575202      3.3296008142     -1.4290073208 
H           4.577466025      2.5349040463     -2.3934354232 
C           4.359287405     -0.0095372689     -1.2967891512 
H           4.899085404     -0.0268037405     -2.2520668553 
H           3.882934870     -0.9881367501     -1.1727528033 
H           5.102906552      0.1190605986     -0.5048953710 
C           2.449999256      0.9775848404     -2.5935381644 
H           3.084764380      1.1273363757     -3.4753748579 
H           1.645533155      1.7194361585     -2.6309356256 
H           2.003746054     -0.0168479672     -2.6600776551 
C          -2.957600985     -1.7794561756      1.2581732837 
C          -2.836820320     -0.8770872965      2.5081537936 
H          -3.280264193     -1.4076539580      3.3597556087 
H          -3.380139556      0.0634638559      2.3764437425 
H          -1.800296781     -0.6483052763      2.7603802464 
C          -2.221629758     -3.1147908169      1.4942662601 
H          -1.155598727     -2.9695085035      1.6764912450 
H          -2.331544911     -3.7965131994      0.6458015180 
H          -2.633709211     -3.6248005895      2.3724270312 
C          -4.457747272     -2.0420543366      1.0163466255 
H          -4.634006592     -2.7745007388      0.2246202254 
H          -5.005579065     -1.1244024562      0.7801025752 
H          -4.886165563     -2.4548401833      1.9385355708 
C          -2.705914329     -1.4636380199     -1.8856613321 
C          -2.509021678     -2.9850890168     -2.0407491850 
H          -2.721712581     -3.2646920284     -3.0804421499 
H          -3.184016796     -3.5629792783     -1.4029490575 
H          -1.479162951     -3.2893715812     -1.8240172140 
C          -4.183727842     -1.0792426648     -2.1301090862 
H          -4.344560675     -0.0066063864     -1.9937178317 
H          -4.881491963     -1.6165036786     -1.4883658818 
H          -4.435292856     -1.3280657624     -3.1687235854 
C          -1.863722738     -0.7418455548     -2.9624976056 
H          -0.820973335     -1.0656643645     -2.9508323189 
H          -1.887240615      0.3463833010     -2.8441294332 
H          -2.284414664     -0.9803265151     -3.9469299153 
N           1.117762812     -2.2673522740     -0.1929641148 
C           1.602721930     -3.3007227750     -0.3949597528 
C           2.202713473     -4.6056839170     -0.6349285431 
H           1.818608782     -5.0204444167     -1.5741531081 
H           3.291857930     -4.5052559622     -0.7077603147 
H           1.949735112     -5.2790166629      0.1984943745 
H           0.252141276     -0.0727161965     -1.4609318949 
H           0.158186534     -0.5898887055      1.9162168358 
H           0.386194129     -1.3206708799      2.4025492053 
O           0.658653685     -2.2550069443      3.4697484119 
H           0.426134240     -3.3859423110      3.4535952001 
H           1.611759230     -2.2102724080      3.6480399306 
O           0.219865125     -4.6771070809      3.5564708714 
H           0.903528462     -5.7853662764      2.5342107974 
H          -1.366864921     -5.2264347467      3.8715816258 
O          -2.275138131     -5.5668903294      4.1228950823 
O           1.306706700     -6.5190809455      1.9704529285 
H           0.546908725     -6.8666787932      1.4781507051 
H          -2.544367195     -4.9592700715      4.8290202555 
H           0.648514652     -4.9049136232      4.3971600705 
H          -3.168739328      5.3681273482     -1.1884611868 
N          -2.303038774      5.4008844155     -0.6529873779 
H          -1.655478508      6.0404968705     -1.1100560798 
77
Mol 5 - NH2
Ir          -0.00125003     -0.3191421314      0.1492855255 
P            2.34506486      0.1307090674     -0.0073578614 
P           -2.34841857      0.1299715594     -0.0078413858 
O            2.39793218      1.7939010731     -0.0614232508 
C            1.17795588      2.4699149355     -0.0372700313 
C            1.21237506      3.8552842703     -0.1311623072 
H            2.16526272      4.3717759256     -0.1814152833 
C           -0.00187173      4.5674375180     -0.1667004911 
C           -1.21614099      3.8552295012     -0.1310314832 
H          -2.169048487      4.3716744316     -0.1813384792 
C          -1.181683713      2.4697697317     -0.0371929127 
C          -0.001824726      1.7233165378      0.0492999007 
O          -2.401403061      1.7934203016     -0.0616688631 
C           3.400876191     -0.2199759419      1.5430731393 
C           2.906395257      0.7325841444      2.6566152242 
H           1.841276435      0.6299271065      2.8805580077 
H           3.094894618      1.7775896913      2.4013402009 
H           3.453140729      0.5022088340      3.5775581288 
C           4.906087637      0.0508641524      1.3449509528 
H           5.408413911     -0.0616133349      2.3126430942 
H           5.095628627      1.0683242992      0.9941983061 
H           5.374817386     -0.6555872251      0.6563987832 
C           3.192776063     -1.6870616134      1.9733747411 
H           3.549129537     -2.3956537800      1.2199642098 
H           2.142724060     -1.9123917077      2.1820010888 
H           3.761012978     -1.8737902472      2.8914562365 
C           3.239143455     -0.3103479057     -1.6286832855 
C           4.470002810      0.5941761926     -1.8684179966 
H           5.284568812      0.4097113392     -1.1699703909 
H           4.202819577      1.6523189117     -1.8183996205 
H           4.852682715      0.3919955108     -2.8751784020 
C           3.640363601     -1.7984291329     -1.6209409428 
H           4.035284517     -2.0664559561     -2.6075048503 
H           2.782730223     -2.4513314819     -1.4243086361 
H           4.421386371     -2.0198672127     -0.8886797222 
C           2.252000922     -0.0603387394     -2.7912138032 
H           2.793595253     -0.1811086264     -3.7358419579 
H           1.839787110      0.9529381690     -2.7729161790 
H           1.423722775     -0.7718231282     -2.7876784503 
C          -3.404449001     -0.2201269697      1.5425074147 
C          -2.907418276      0.7294666476      2.6574155965 
H          -3.456895787      0.5010045090      3.5772056929 
H          -3.090664326      1.7755344922      2.4026183365 
H          -1.843272120      0.6216411866      2.8833353928 
C          -3.199973851     -1.6882916952      1.9705897802 
H          -2.150066007     -1.9169782829      2.1766163753 
H          -3.559989987     -2.3948955536      1.2171233097 
H          -3.766750509     -1.8745012555      2.8897085498 
C          -4.908903649      0.0556799527      1.3450458438 
H          -5.380050751     -0.6481963181      0.6555471521 
H          -5.095157442      1.0742812325      0.9958094418 
H          -5.411467960     -0.0565648547      2.3126653176 
C          -3.243513023     -0.3108168728     -1.6291679437 
C          -3.649098474     -1.7978604931     -1.6205736440 
H          -4.042094174     -2.0660572885     -2.6078541059 
H          -4.432897447     -2.0160101284     -0.8903232623 
H          -2.794077082     -2.4532441652     -1.4206290565 
C          -4.471918714      0.5967363133     -1.8701225137 
H          -4.201556521      1.6541881948     -1.8231090015 
H          -5.286464435      0.4166480739     -1.1704609543 
H          -4.856055544      0.3929469235     -2.8760100956 
C          -2.255723584     -0.0645407240     -2.7919209062 
H          -1.429522104     -0.7784725108     -2.7878886446 
H          -1.840546427      0.9475539830     -2.7744885735 
H          -2.797741273     -0.1844542151     -3.7364041311 
N           0.004241722     -2.4677678518      0.1549239093 
C           0.011260256     -3.6262212868      0.1374963581 
C           0.018293145     -5.0841943897      0.1100682610 
H           0.013316659     -5.4379408663     -0.9254180601 
H           0.913514152     -5.4648773602      0.6106306803 
H          -0.866670154     -5.4734601252      0.6221700930 
H          -0.001416652     -0.2795117600     -1.4044795549 
H          -0.399795379     -0.3709049103      2.0109913128 
H           0.396476882     -0.3688244308      2.0113251689 
H          -0.844524019      6.3994010813     -0.5286212900 
N          -0.001792206      5.9528706107     -0.1972175104 
H           0.841023663      6.3993443995     -0.5283696664