1				
60				
	Ir	-0.227763847	-1.181690672	1.699379786
	C	0.290755847	-3.176672608	3.67405757
	O	1.001865436	-3.986266436	4.468675507
	N	0.9730527	-2.38900448	2.889747393
	C	-3.891909135	-2.751822891	3.097183173
	C	-3.489514651	-3.701667182	4.052896822
	C	-2.119114201	-3.895598676	4.311202235
	C	-1.164150632	-3.135086548	3.629578891
	C	-1.573083782	-2.173585544	2.692698854
	C	-2.932676658	-1.98700364	2.422099055
	C	-3.085742609	-0.973181304	1.391172689
	N	-2.033637974	-0.378359617	0.888140843
	O	-4.278268948	-0.588497418	0.911829764
	C	3.046993137	-3.113542119	1.775629234
	H	-4.949978507	-2.619270089	2.88509184
	H	-1.810747778	-4.645682502	5.035886328
	H	4.113247296	-3.321807723	1.919228762
	H	2.940395429	-2.353068261	0.998405813
	C	-1.729030695	0.766803043	-1.325735452
	O	-0.159673996	0.257082898	3.208894652
	O	0.58086521	-1.532867415	-1.449788719
	H	2.553236674	-4.029302671	1.436351745
	H	-1.70091294	-0.205188711	-1.821891867
	H	-0.697449361	1.074070576	-1.141604713
	H	-2.185939045	1.49999593	-2.000095926
	C	0.125368702	2.362808273	4.235393035
	H	-0.888949356	2.777374711	4.265035027
	H	0.279907263	1.795443089	5.155513057
	H	0.833285802	3.190650809	4.169138848
	C	-0.165529452	-3.786506006	-1.809629121
	H	0.179925396	-3.60696127	-2.828435873
	H	0.361298312	-4.646632392	-1.385315508
	H	-1.231854853	-4.033514469	-1.816618655
	C	-4.523911988	-4.503923697	4.812162596
	H	-4.152584932	-5.503560093	5.059214363
	H	-4.795170774	-4.015793712	5.75686976
	H	-5.443878596	-4.621560201	4.231442233
	C	2.422421762	-2.609358165	3.084131716
	C	-2.511473891	0.713019676	-0.01496774
	C	3.089427855	-1.308080419	3.548358849
	H	2.993206078	-0.546182055	2.771292012
	H	2.61829486	-0.934031625	4.46227934
	H	4.154276121	-1.476266296	3.744666429
	C	-2.439612313	2.058467115	0.727407694
	H	-2.827071675	2.857508149	0.084841896
	H	-3.042861851	2.030807159	1.64137229
	H	-1.407852805	2.294160126	0.996148917
	C	-3.982659336	0.272775762	-0.224757531
	C	2.408355877	-3.703984101	4.199630827
	H	2.859589991	-3.365045418	5.136246031
	H	2.877274796	-4.640691771	3.886931691
	H	-4.116366521	-0.323343668	-1.135002527
	H	-4.696531168	1.098156379	-0.214285004
	C	0.25554259	1.466966378	3.012243338
	O	0.698707928	1.938145198	1.946392585
	C	0.076738852	-2.554091222	-0.948548908
	O	-0.292048688	-2.711699685	0.283847112
	O	1.448224401	-0.161002097	0.591400121
	H	1.182318738	-0.426619607	-0.327615309
	H	1.220094968	0.774232856	0.827712253
1b				
57				
	Ir	-0.363755304	-1.275258923	1.609734849
	C	0.26223992	-3.172569899	3.650775569
	O	1.004613868	-3.922996108	4.475699291
	N	0.912032793	-2.446041239	2.782219422
	C	-3.937226605	-2.625027702	3.350500319
	C	-3.496897144	-3.549787559	4.315104653
	C	-2.119772125	-3.791289887	4.475129117
	C	-1.190086099	-3.112565925	3.680362902
	C	-1.639763331	-2.194397352	2.718351078
	C	-3.010867651	-1.943381061	2.554404763
	C	-3.200027929	-0.948914202	1.510923116
	N	-2.155804366	-0.47220442	0.888855872
	O	-4.390910546	-0.46101814	1.138621104
	C	3.072714338	-2.983124031	1.695693892
	H	-5.002126877	-2.442588957	3.229466792
	H	-1.783630668	-4.507624374	5.221115538
	H	4.143873903	-3.134107292	1.869524072
	H	2.947997839	-2.187532791	0.956542116
	C	-2.03523984	0.306112101	-1.460462347
	O	-0.354139495	0.161772697	3.108983636
	O	1.045700604	-0.995651782	-0.374017242
	H	2.651618771	-3.907334568	1.287295336
	H	-2.362520308	-0.676187909	-1.815577616
	H	-0.942453722	0.323739398	-1.444409358
	H	-2.386843211	1.067372819	-2.165620777
	C	0.401882715	2.22689802	3.98675277
	H	-0.537249652	2.788477093	3.931797736
	H	0.441089498	1.753825839	4.971583616
	H	1.235964391	2.919570316	3.864782132
	C	0.920952751	-2.763845552	-2.030614922
	H	1.63899354	-2.15329318	-2.579318167
	H	1.350362454	-3.750516182	-1.830784753
	H	0.023446921	-2.917322199	-2.637678968
	C	-4.499810466	-4.259928891	5.198523137
	H	-4.143372717	-5.252356567	5.491425399
	H	-4.689851027	-3.697076581	6.121293676
	H	-5.461289712	-4.385283114	4.691116134
	C	2.370924029	-2.595683378	3.001806842
	C	-2.582208438	0.587417975	-0.056993698
	C	2.937901527	-1.283380934	3.564893554
	H	2.775747735	-0.465965244	2.857267636
	H	2.448075139	-1.022779068	4.508659532
	H	4.013759795	-1.385324498	3.747235145
	C	-2.102889213	1.952943722	0.458936013
	H	-2.420021015	2.747424408	-0.226194272
	H	-2.520650683	2.160782054	1.44937342
	H	-1.012344712	1.967143766	0.535725606
	C	-4.133148744	0.437595232	0.018473503
	C	2.390169705	-3.74842094	4.053051333
	H	2.979795186	-3.514885451	4.942299227
	H	2.726199966	-4.700473644	3.629983197
	H	-4.556816256	-0.025950455	-0.878178512
	H	-4.650435884	1.377615631	0.222949135
	C	0.433517051	1.180171878	2.880911534
	O	1.128390509	1.313281811	1.872030499
	C	0.552128747	-2.09220394	-0.728968534
	O	-0.304814585	-2.683547349	0.036392328
TS1-OAc				
78				
	Ir	-0.284905794	-0.076610181	0.051325455
	C	0.707583906	-0.889628762	2.613290301
	O	1.583605096	-1.256980386	3.553086352
	N	1.203489904	-0.493915966	1.473936894
	C	-3.531697073	-1.065587633	2.568867643
	C	-2.906329071	-1.410790698	3.77999463
	C	-1.502195501	-1.359737215	3.881475756
	C	-0.736621385	-0.939758834	2.790763486
	C	-1.368469125	-0.562327002	1.597868973
	C	-2.760817551	-0.639555909	1.47962452
	C	-3.152666465	-0.282253031	0.125000311
	N	-2.244969678	0.088432236	-0.736418678
	O	-4.414386991	-0.345359949	-0.317760142
	C	3.250548915	-1.367300338	0.37250121
	H	-4.613296721	-1.138008685	2.481982894
	H	-1.018958315	-1.664534135	4.806706064
	H	4.341753383	-1.433898065	0.455656516
	H	2.999013251	-0.888204613	-0.57739506
	C	-2.260736423	-0.557125332	-3.123788782
	O	1.009298955	0.218547746	-1.766144668
	H	0.083929918	1.881841975	-0.362213403
	C	-0.203331184	2.123746741	0.998661733
	H	-0.080170287	1.625070489	1.956345287
	O	-0.430916077	-1.985109733	-0.736062338
	H	2.822080846	-2.371541225	0.376152197
	H	-2.320578324	-1.609093973	-2.834635445
	H	-1.203515126	-0.313059565	-3.249832273
	H	-2.774522978	-0.415678151	-4.081752234
	H	0.700643029	2.737484079	0.895467462
	C	1.909958287	1.734687691	-3.392355927
	H	2.554081753	2.600559434	-3.219595589
	H	2.501642747	0.873531676	-3.704255049
	H	1.214000707	2.000540893	-4.195424786
	C	-0.253911297	-4.293984376	-1.126978242
	H	-1.323891636	-4.380761711	-1.340639053
	H	0.259237114	-4.14898453	-2.083060469
	H	0.101971074	-5.209855184	-0.652587318
	C	-3.73247039	-1.834327309	4.975093666
	H	-3.241440611	-2.636021936	5.536217773
	H	-3.887855197	-1.000220111	5.67148379
	H	-4.719896972	-2.193811787	4.67084797
	C	2.684805063	-0.549669237	1.537631756
	C	-2.889558325	0.339976081	-2.050695303
	C	3.247705766	0.881097343	1.541636675
	H	2.973793384	1.400453572	0.619172629
	H	2.858222469	1.457101496	2.387575716
	H	4.340909401	0.860293224	1.611816026
	C	-2.776112356	1.825081067	-2.421492269
	H	-3.263520984	2.008003782	-3.386374889
	H	-3.250513432	2.454451837	-1.663148412
	H	-1.729191694	2.127656675	-2.494662665
	C	-4.368074169	-0.058735546	-1.744797842
	C	2.892179931	-1.258255509	2.910344301
	H	3.585854033	-0.733434036	3.571469145
	H	3.199738948	-2.301578968	2.799127372
	H	-4.682290501	-0.964684114	-2.272120229
	H	-5.080265688	0.74558102	-1.943985494
	C	1.120486104	1.418671182	-2.141133742
	O	0.575886901	2.3905645	-1.519967164
	C	0.007990639	-3.100210634	-0.207888496
	O	0.572106056	-3.245651143	0.874796168
	C	-3.660832483	4.696314438	1.183726683
	C	-2.667359954	4.950570641	0.228788589
	C	-1.557766196	4.102259613	0.167724787
	C	-1.423949818	3.007120141	1.037033776
	C	-2.431525274	2.79055765	1.98660402
	C	-3.553961657	3.622982904	2.072467599
	H	-4.527185681	5.353752712	1.241809627
	H	-0.780025246	4.291803185	-0.56778402
	H	-2.333118638	1.963895117	2.685708118
	C	-2.808212381	6.112049232	-0.730604037
	H	-1.837432271	6.421041824	-1.12939969
	H	-3.443549353	5.849119236	-1.586591487
	H	-3.267251013	6.979954777	-0.245272476
	C	-4.60499765	3.38358849	3.134106582
	H	-4.313125992	3.832337558	4.092901461
	H	-5.568341875	3.820099404	2.851269059
	H	-4.755787249	2.313584	3.311548764
3				
70				
	Ir	-0.489392225	-1.630829397	1.34667143
	C	0.305860787	-2.883057784	3.805565005
	O	1.072282875	-3.554606664	4.681640102
	N	0.838450514	-2.636356999	2.634746377
	C	-3.69216685	-1.508767456	4.082611938
	C	-3.16840155	-2.133536912	5.230266902
	C	-1.845903681	-2.612380558	5.217530879
	C	-1.047868512	-2.445775764	4.079871864
	C	-1.565654792	-1.801433776	2.940164491
	C	-2.896305195	-1.341317635	2.944484122
	C	-3.21594209	-0.789339952	1.641021337
	N	-2.300666484	-0.777594684	0.706169371
	O	-4.422025702	-0.302645498	1.308931421
	C	2.566990671	-3.928785892	1.396043162
	H	-4.722272038	-1.160466079	4.085860723
	H	-1.448476675	-3.115337743	6.096259302
	H	3.582262782	-4.336578404	1.455550652
	H	2.496413069	-3.2957646	0.50807331
	C	-2.681641781	-1.076480741	-1.728636788
	O	0.549879247	-2.024011699	-0.696346714
	H	1.860096847	-4.756356839	1.28624277
	H	-3.081061401	-2.073904017	-1.52436242
	H	-1.618756301	-1.168700903	-1.963524198
	H	-3.19565425	-0.661283851	-2.602943755
	C	0.240661387	-4.049047015	-1.97527305
	H	0.518854144	-3.455687115	-2.848750114
	H	1.079015638	-4.713294421	-1.734784239
	H	-0.629425834	-4.670940971	-2.195716069
	C	-4.017502793	-2.271222025	6.475170043
	H	-3.720373124	-3.141792949	7.06814311
	H	-3.925300953	-1.38999416	7.123078518
	H	-5.077995683	-2.380553861	6.226933919
	C	2.248718993	-3.109500545	2.647940731
	C	-2.867886619	-0.154745941	-0.519516752
	C	3.194680787	-1.904726702	2.783750746
	H	3.064219533	-1.212588864	1.94902114
	H	2.999511536	-1.358212199	3.712070261
	H	4.237226052	-2.24251914	2.795246048
	C	-2.209390418	1.209372474	-0.76645891
	H	-2.642662223	1.678816847	-1.657183464
	H	-2.357373535	1.878975742	0.085911645
	H	-1.134233924	1.094479799	-0.91904016
	C	-4.36717355	-0.012052497	-0.1160012
	C	2.250390945	-3.975462195	3.938728983
	H	3.123163926	-3.813824082	4.57460711
	H	2.143437082	-5.044901818	3.724851826
	H	-5.011564834	-0.736296874	-0.62541606
	H	-4.761749124	0.995532468	-0.266462592
	C	-0.036626877	-3.150467511	-0.789725314
	O	-0.835140185	-3.533895362	0.121667968
	C	0.12421194	0.219493772	2.144398661
	H	-0.737408675	0.729453564	2.593458958
	H	0.804431202	-0.010118896	2.976007395
	C	2.099536859	3.071854731	-0.437261655
	C	2.433727174	1.719795588	-0.545794491
	C	1.780284779	0.791108722	0.27606785
	C	0.805540226	1.185814898	1.202574963
	C	0.493981292	2.555467598	1.276811599
	C	1.129193833	3.506260528	0.475060409
	H	2.595766938	3.799803072	-1.077634161
	H	2.003732719	-0.264465141	0.156067082
	H	-0.262481651	2.88379422	1.988238615
	C	3.490430966	1.257229768	-1.524634226
	H	3.196383061	0.322342235	-2.01329432
	H	3.672887817	2.005702499	-2.302153774
	H	4.447635537	1.070681364	-1.019984326
	C	0.794590571	4.976442443	0.596186249
	H	-0.152921988	5.12984534	1.121643359
	H	1.569721296	5.517972598	1.153704463
	H	0.716495321	5.453478229	-0.387225803
5-OAc				
58				
	Ir	0.852138252	-3.971357731	-1.540777818
	C	-1.834084841	-5.015625126	-1.862812948
	O	-3.091710907	-5.135031748	-2.286346326
	N	-1.121622578	-4.060370208	-2.395038775
	C	0.242836847	-7.213053593	1.116793519
	C	-1.076157751	-7.626555626	0.842549427
	C	-1.833729131	-6.954380534	-0.133018182
	C	-1.262624427	-5.892805344	-0.846231531
	C	0.045068065	-5.514573445	-0.578906126
	C	0.800672699	-6.150212381	0.402590267
	C	2.098978197	-5.49489981	0.536767406
	N	2.397750766	-4.485030045	-0.232444925
	O	3.021870085	-5.86062901	1.41604499
	C	-1.903363718	-1.873540469	-3.317819489
	H	0.813469967	-7.714258669	1.89431278
	H	-2.859658134	-7.258413786	-0.323854006
	H	-2.638323688	-1.426926336	-3.997724824
	H	-0.913945564	-1.497620386	-3.581693372
	C	3.606556117	-2.516648972	0.65172984
	O	1.911363109	-2.188092865	-2.162282015
	O	0.593679154	-3.384319743	1.84637951
	H	-2.142359941	-1.576976425	-2.292582126
	H	2.935135754	-2.490382529	1.513305341
	H	3.199800861	-1.87532099	-0.13349398
	H	4.593026372	-2.141411485	0.947810534
	C	2.800962046	-0.49167028	-3.54820845
	H	2.635571039	0.242627926	-2.75437615
	H	3.844119063	-0.81888837	-3.477450657
	H	2.635484645	-0.033382062	-4.524298712
	C	-0.847625544	-1.465031397	1.661538359
	H	-0.823174578	-1.477108968	2.752156093
	H	-0.44539271	-0.516274832	1.292109292
	H	-1.882335704	-1.535423063	1.311665562
	C	-1.669675905	-8.796515467	1.595407607
	H	-2.762450267	-8.752805511	1.60430424
	H	-1.383114156	-9.75053955	1.135269766
	H	-1.324136407	-8.819533029	2.633481448
	C	-1.929200276	-3.395721589	-3.462398763
	C	3.736527629	-3.949286249	0.118762012
	C	-1.410988205	-3.853944268	-4.833228478
	H	-0.369733624	-3.5481818	-4.945933485
	H	-1.486895396	-4.942360911	-4.93367782
	H	-2.007293374	-3.390223811	-5.627421186
	C	4.656319099	-4.013351481	-1.106115367
	H	5.66061784	-3.663401697	-0.84272214
	H	4.73114552	-5.035041961	-1.491537042
	H	4.255135933	-3.372526931	-1.894272709
	C	4.15844158	-4.956102719	1.237354415
	C	-3.335342777	-3.981945817	-3.151534935
	H	-3.864490517	-4.339002997	-4.036494876
	H	-3.969859282	-3.287402485	-2.591314942
	H	4.340447041	-4.473944241	2.199918312
	H	5.018575369	-5.57129122	0.959984822
	C	1.873104559	-1.69214232	-3.366064147
	O	1.189975626	-2.10719015	-4.304045413
	C	-0.02541622	-2.622956907	1.106498032
	O	-0.069695295	-2.674104735	-0.20510432
	O	1.56646521	-4.961195667	-2.866352898
TS2-Oac				
79				
	Ir	0.96093425	-4.083314393	-1.350980879
	C	-1.589808086	-5.36858482	-1.881593985
	O	-2.766147896	-5.652134428	-2.442752692
	N	-0.918133683	-4.370859075	-2.387258168
	C	0.314011783	-7.182925658	1.449770376
	C	-0.929646632	-7.725009598	1.071531381
	C	-1.621664287	-7.183969948	-0.028123505
	C	-1.059552231	-6.126708985	-0.753541365
	C	0.182813477	-5.616355272	-0.386648456
	C	0.868085749	-6.13080334	0.71664772
	C	2.096015986	-5.378837932	0.92399694
	N	2.400796126	-4.408043181	0.103787353
	O	2.955840787	-5.610739466	1.90880443
	C	-1.832809263	-2.335279018	-3.504329368
	H	0.829490088	-7.577458923	2.32206716
	H	-2.593661421	-7.585579538	-0.30369407
	H	-2.488198372	-2.002238583	-4.317838165
	H	-0.863206391	-1.847299059	-3.615581797
	C	3.34417628	-2.32104838	1.021478647
	O	2.040657102	-2.314131587	-2.026286691
	O	0.223016948	-3.40051679	1.891623298
	H	-2.281557014	-2.045152797	-2.549553324
	H	2.598677354	-2.339249493	1.820715946
	H	2.951461626	-1.741185435	0.183095779
	H	4.259515492	-1.844238649	1.390780547
	C	2.916241994	-0.546541017	-3.328809548
	H	2.644395417	0.209402408	-2.584662632
	H	3.953422546	-0.836942769	-3.130630902
	H	2.841897798	-0.11929734	-4.330086867
	C	-1.248915502	-1.548018136	1.44928247
	H	-1.392856907	-1.546442582	2.530691282
	H	-0.846568027	-0.58302042	1.12592215
	H	-2.212153681	-1.681222886	0.946648368
	C	-1.510748023	-8.887826329	1.845480581
	H	-2.589455381	-8.973661366	1.687855012
	H	-1.057491057	-9.838575481	1.537318853
	H	-1.335135623	-8.779021658	2.920490919
	C	-1.652751796	-3.852238693	-3.579837468
	C	3.656704042	-3.745756149	0.543686002
	C	-0.901920298	-4.279782462	-4.848778448
	H	0.094735928	-3.835484604	-4.842882437
	H	-0.820004057	-5.371255489	-4.901903155
	H	-1.444429765	-3.929425142	-5.734523827
	C	4.680392779	-3.745781077	-0.596685374
	H	5.616064727	-3.285185467	-0.259400615
	H	4.8928963	-4.763983977	-0.936564676
	H	4.281435391	-3.169578189	-1.434249946
	C	4.074481581	-4.686357588	1.717786564
	C	-3.008568395	-4.601871507	-3.428806904
	H	-3.343585346	-5.084553883	-4.348831623
	H	-3.805225628	-3.964337941	-3.032094397
	H	4.222359531	-4.158258154	2.6618816
	H	4.952835805	-5.294295435	1.483708315
	C	1.993787683	-1.760812183	-3.200366108
	O	1.298375544	-2.117331914	-4.155336111
	C	-0.293748634	-2.667509697	1.052560864
	O	-0.103974784	-2.712757235	-0.248715296
	O	1.858856686	-5.091815294	-2.660174143
	H	2.096243158	-6.254692192	-2.463368945
	C	2.368852325	-7.585775326	-2.474338394
	H	1.45691837	-8.033607001	-2.07863218
	H	2.456243779	-7.685913855	-3.557912239
	C	5.942139693	-8.241966708	-0.240669744
	C	6.032573873	-7.768610161	-1.561697707
	C	4.856668508	-7.573004777	-2.280774267
	C	3.590556422	-7.844689226	-1.713862352
	C	3.543421577	-8.323986654	-0.391484411
	C	4.708312409	-8.525115845	0.35570015
	H	6.856090242	-8.393163575	0.331511432
	H	4.905473781	-7.19711399	-3.300324986
	H	2.576146102	-8.53840769	0.056452482
	C	7.385370821	-7.494080311	-2.178959175
	H	7.295013542	-6.914495118	-3.101535925
	H	8.031582805	-6.936872728	-1.491694203
	H	7.906471302	-8.427824277	-2.423152989
	C	4.627675597	-9.02410777	1.781195183
	H	4.155536568	-10.01195796	1.833632678
	H	5.620080756	-9.105990443	2.234047741
	H	4.030558366	-8.34438295	2.399810874
2				
60				
	Ir	0.759749316	-3.908768817	-1.426473758
	C	-1.847809407	-5.025287661	-1.826314309
	O	-3.103432479	-5.124974851	-2.273781359
	N	-1.139784008	-4.036553162	-2.300826265
	C	0.306043774	-7.307660991	1.036380427
	C	-0.990680342	-7.760782623	0.726553822
	C	-1.770711473	-7.06004823	-0.211238304
	C	-1.252276243	-5.925985991	-0.84755951
	C	0.042252541	-5.488674262	-0.541276335
	C	0.821411676	-6.17432354	0.399690371
	C	2.097627946	-5.490874491	0.560855537
	N	2.369258593	-4.449613402	-0.183096347
	O	3.03050483	-5.849180111	1.443863373
	C	-1.950557695	-1.77855644	-2.913122861
	H	0.898555309	-7.839808996	1.776585033
	H	-2.777172375	-7.40401737	-0.435475446
	H	-2.628054389	-1.230108051	-3.576940313
	H	-0.945880797	-1.361802118	-3.019247139
	C	3.699720724	-2.442385732	0.440334981
	O	1.572569069	-2.075286038	-2.425407209
	O	0.663918091	-3.153708758	1.886182201
	H	-2.264991621	-1.631335742	-1.876699623
	H	2.977095176	-2.218370808	1.228089053
	H	3.417304107	-1.88770021	-0.458346419
	H	4.692187979	-2.103150971	0.75752798
	C	2.808926717	-0.735048501	-3.916739749
	F	1.768264614	0.089936322	-4.144641428
	F	3.577423546	-0.180502342	-2.95498937
	F	3.536795073	-0.806885099	-5.038385678
	C	-0.857525209	-1.30438783	1.636621892
	F	-0.926720144	-1.308363299	2.974575725
	F	-0.316027944	-0.130058689	1.251129037
	F	-2.120853933	-1.34949447	1.157653418
	C	-1.534492839	-9.008067909	1.388935921
	H	-2.628305396	-9.00761052	1.403416775
	H	-1.215136302	-9.914325015	0.858488848
	H	-1.184907509	-9.096835296	2.422225401
	C	-1.948126846	-3.267022885	-3.277126098
	C	3.726165941	-3.946440682	0.157131158
	C	-1.395009678	-3.504810412	-4.69122766
	H	-0.357013218	-3.169173052	-4.759180143
	H	-1.426272648	-4.568000613	-4.950657829
	H	-1.984778336	-2.948807256	-5.428169847
	C	4.689050315	-4.290250922	-0.992304038
	H	5.697969165	-3.927516825	-0.769409702
	H	4.745932441	-5.374750971	-1.144376382
	H	4.360477504	-3.82514867	-1.926178432
	C	4.029701104	-4.783241367	1.433866764
	C	-3.344867043	-3.931988988	-3.082726848
	H	-3.808948839	-4.255138797	-4.016676681
	H	-4.039546962	-3.296707929	-2.524979727
	H	3.895328875	-4.206803863	2.353206867
	H	5.014424206	-5.254697814	1.427252664
	C	2.306623116	-2.122601656	-3.448618138
	O	2.680273933	-3.126151408	-4.103493742
	C	-0.00667093	-2.492655201	1.108906959
	O	-0.143574956	-2.578542179	-0.174466698
	O	1.617749712	-5.101994519	-2.984374626
	H	2.108508861	-4.366886542	-3.535896504
	H	2.296937021	-5.673584102	-2.598192913
2b				
57				
	Ir	-0.355199588	-1.249686842	1.617871848
	C	0.274595851	-3.172981209	3.631696294
	O	1.0099255	-3.948131612	4.432729838
	N	0.926948074	-2.422535811	2.785754278
	C	-3.92682457	-2.623214557	3.333774973
	C	-3.486362391	-3.558382331	4.288505123
	C	-2.109686598	-3.80257037	4.445478186
	C	-1.179409951	-3.115098374	3.658582464
	C	-1.633173946	-2.191367236	2.709625664
	C	-2.999503551	-1.935619474	2.543225805
	C	-3.188701561	-0.925081633	1.512775919
	N	-2.145843972	-0.445696054	0.891427957
	O	-4.375994357	-0.426029448	1.162035857
	C	3.089411558	-2.933945374	1.681019661
	H	-4.991258522	-2.436225649	3.215120974
	H	-1.772735636	-4.526192991	5.18342374
	H	4.151082726	-3.135728986	1.860111845
	H	3.012893395	-2.096347439	0.982870774
	C	-2.092900682	0.305166937	-1.467470276
	O	-0.397463343	0.209377071	3.089883634
	O	1.077230002	-1.047515518	-0.51323607
	H	2.640580651	-3.815105879	1.212440757
	H	-2.465581942	-0.669934498	-1.79624773
	H	-1.000462846	0.289498428	-1.503303292
	H	-2.449082774	1.068963962	-2.167166229
	C	0.222192951	2.298546096	3.966860309
	F	-1.020114053	2.830805947	3.891226021
	F	0.375701013	1.791734354	5.20697169
	F	1.104791762	3.292619769	3.813025236
	C	0.90536942	-2.998137343	-1.950523199
	F	1.70988483	-2.333686552	-2.787042312
	F	1.535985034	-4.129025947	-1.568082792
	F	-0.207505371	-3.349115216	-2.621971271
	C	-4.489457254	-4.275561137	5.165233681
	H	-4.123442713	-5.261143957	5.467884541
	H	-4.693995379	-3.707604664	6.081375085
	H	-5.443971216	-4.415130876	4.648882904
	C	2.387398452	-2.58771733	2.998395767
	C	-2.56895429	0.624476628	-0.045492964
	C	2.960942418	-1.300929488	3.610736146
	H	2.81903214	-0.458977778	2.928263459
	H	2.465293518	-1.063977705	4.557602175
	H	4.033588619	-1.419579924	3.799596764
	C	-2.014677852	1.974813125	0.43188568
	H	-2.370999927	2.778822889	-0.221452616
	H	-2.3273388	2.192131395	1.457560548
	H	-0.921677499	1.967899104	0.404308053
	C	-4.122639453	0.536960338	0.092971347
	C	2.397706156	-3.776739613	4.008450997
	H	2.993218183	-3.581826372	4.902510438
	H	2.716403195	-4.718168433	3.550691459
	H	-4.609216555	0.156921087	-0.809809997
	H	-4.583381548	1.482322423	0.387926874
	C	0.400613909	1.204835947	2.884780218
	O	1.200381279	1.353060279	1.970239783
	C	0.552994042	-2.153444326	-0.711788774
	O	-0.287435328	-2.69318189	0.091593084
TS1-OCOCF3				
78				
	Ir	-0.246576986	-0.037915459	0.085229038
	C	0.750266087	-0.932979767	2.621817732
	O	1.624102584	-1.326721978	3.549883582
	N	1.245826013	-0.518688317	1.488041422
	C	-3.48906393	-1.065934637	2.583179881
	C	-2.864989641	-1.460064217	3.781137378
	C	-1.461410638	-1.423534573	3.881681712
	C	-0.69399038	-0.969973148	2.803804526
	C	-1.325982323	-0.546122005	1.62938629
	C	-2.71690865	-0.608272209	1.508516207
	C	-3.111579597	-0.211324591	0.164406178
	N	-2.206392544	0.170087381	-0.696260171
	O	-4.373316008	-0.262216109	-0.267938854
	C	3.293204801	-1.372898291	0.368583217
	H	-4.570711453	-1.130367161	2.492930916
	H	-0.978209664	-1.76704127	4.79297534
	H	4.38266203	-1.452639229	0.456165939
	H	3.057485698	-0.871772158	-0.573927906
	C	-2.389902195	-0.758061684	-2.97919344
	O	0.996751706	0.233231573	-1.79789951
	H	0.248972956	1.89878998	-0.272670394
	C	-0.178557365	2.099593942	1.090957911
	H	-0.05655853	1.617425053	2.057967457
	O	-0.43488424	-1.939799608	-0.729868229
	H	2.859258894	-2.374655734	0.3435102
	H	-2.588874072	-1.748358329	-2.562381985
	H	-1.313996606	-0.685442756	-3.153054594
	H	-2.908608485	-0.660955818	-3.939835799
	H	0.707306868	2.74399727	1.009566586
	C	1.872697899	1.785136676	-3.403241133
	F	2.617334923	2.895467248	-3.299054038
	F	2.656010018	0.788417316	-3.831143641
	F	0.917555856	2.003997473	-4.333765452
	C	-0.421060933	-4.215447849	-1.209864669
	F	-1.743040091	-4.182897547	-1.502972266
	F	0.254872495	-4.107848869	-2.372911416
	F	-0.150591115	-5.41807654	-0.685427226
	C	-3.696168679	-1.923538545	4.957759433
	H	-3.179213053	-2.69999167	5.53014052
	H	-3.908569913	-1.097344073	5.648381218
	H	-4.657548067	-2.331021234	4.631284465
	C	2.728711898	-0.579184839	1.550252166
	C	-2.850977927	0.355149498	-2.026387967
	C	3.292802246	0.85062145	1.590025217
	H	3.020121689	1.396431499	0.682239588
	H	2.904600021	1.404401599	2.451362641
	H	4.385822016	0.827424753	1.658358866
	C	-2.557121271	1.741802381	-2.608909315
	H	-3.152900846	1.893680867	-3.516352555
	H	-2.801014217	2.528865934	-1.890802324
	H	-1.505298676	1.842946079	-2.884554878
	C	-4.35724169	0.216887813	-1.644182254
	C	2.933304144	-1.321694568	2.905546765
	H	3.630255886	-0.817779442	3.578790417
	H	3.232443821	-2.364511995	2.770148973
	H	-4.893037797	-0.513349035	-2.254580714
	H	-4.886686417	1.174363289	-1.662373367
	C	1.187081413	1.437536782	-2.067024241
	O	0.81080671	2.418915905	-1.361477061
	C	-0.034222396	-3.064211497	-0.238497361
	O	0.567264187	-3.322281025	0.79359187
	C	-3.735115273	4.537909647	1.087431273
	C	-2.730058544	4.788104825	0.142366379
	C	-1.585984544	3.986476685	0.14853142
	C	-1.426255869	2.942864028	1.076534419
	C	-2.439845513	2.736933211	2.019459827
	C	-3.601152411	3.521293995	2.035135426
	H	-4.631512323	5.156166923	1.090537257
	H	-0.801180719	4.175040305	-0.579437762
	H	-2.322253955	1.954814607	2.76518846
	C	-2.897247425	5.895318007	-0.87424688
	H	-1.943355064	6.157828361	-1.340223429
	H	-3.584952208	5.599585797	-1.676941208
	H	-3.311197661	6.800109667	-0.416133248
	C	-4.667876662	3.282269244	3.080204638
	H	-4.369354659	3.688484435	4.054921039
	H	-5.614169961	3.756456242	2.803345915
	H	-4.853794027	2.21210803	3.221909637
4				
70				
	Ir	0.033969101	-1.529669552	1.464634859
	C	1.808100895	-2.521227531	3.488716756
	O	2.93612152	-2.998767456	4.038137099
	N	1.841849298	-2.300375902	2.197134614
	C	-2.002788604	-1.696313164	5.151017778
	C	-1.017925337	-2.157441854	6.047622346
	C	0.272759075	-2.447271359	5.57396224
	C	0.581747254	-2.271740333	4.218573141
	C	-0.399753666	-1.800624577	3.325772433
	C	-1.696483965	-1.517939208	3.799720266
	C	-2.525074053	-1.083317712	2.693109198
	N	-2.00780689	-1.010606795	1.491440256
	O	-3.828691678	-0.783619896	2.798947382
	C	2.952997911	-4.145323118	0.986789957
	H	-3.00413178	-1.481572235	5.518067499
	H	1.029364306	-2.810345375	6.265632345
	H	3.91760863	-4.52783463	0.634637603
	H	2.277152487	-4.075413254	0.133034919
	C	-3.56161777	-2.13932784	-0.067267156
	O	0.464441803	-1.539640783	-0.822534961
	H	2.52915175	-4.869917683	1.689489691
	H	-3.868918465	-2.830550391	0.724476035
	H	-2.751536078	-2.611538378	-0.624386665
	H	-4.411197596	-1.990502694	-0.743487888
	C	0.057406042	-3.430369891	-2.27434263
	F	0.514538665	-2.637848835	-3.252776599
	F	0.844814539	-4.525841909	-2.222840962
	F	-1.187776405	-3.829340109	-2.606829103
	C	-1.351873666	-2.318623573	7.515037522
	H	-0.598618749	-2.920218837	8.031721578
	H	-1.402592037	-1.348100653	8.024757441
	H	-2.322499891	-2.806551537	7.655023348
	C	3.147050491	-2.778880506	1.667499906
	C	-3.12643575	-0.786832818	0.527567482
	C	3.7596176	-1.753620197	0.712180902
	H	3.106456061	-1.612223361	-0.153299899
	H	3.887511795	-0.785636867	1.20622674
	H	4.737609967	-2.096665418	0.357306862
	C	-2.746208879	0.210766003	-0.56358891
	H	-3.591081978	0.370664698	-1.242443797
	H	-2.45246158	1.168990367	-0.129487107
	H	-1.903776088	-0.173001019	-1.145753023
	C	-4.206065173	-0.245625874	1.496747735
	C	3.947137429	-2.926708825	2.990721103
	H	4.577443945	-2.054639624	3.199190746
	H	4.54727247	-3.836693196	3.044122593
	H	-5.216864784	-0.591392892	1.274249805
	H	-4.187957902	0.847308507	1.573848844
	C	0.044100021	-2.724803132	-0.906413079
	O	-0.392801385	-3.386355245	0.072686833
	C	0.805083874	0.364230536	1.966635338
	H	1.525047486	0.216930235	2.779654471
	H	1.368350839	0.614123327	1.057850981
	C	-1.849537902	3.607890924	2.962159291
	C	-1.400319132	3.464069615	1.641812411
	C	-0.543643233	2.402878798	1.339103325
	C	-0.126584539	1.48457719	2.317980448
	C	-0.577542666	1.675911063	3.630757901
	C	-1.44151263	2.725667185	3.966717043
	H	-2.517033045	4.430998414	3.212984432
	H	-0.177970127	2.285498226	0.320638445
	H	-0.245451189	0.993593729	4.410001357
	C	-1.846872696	4.436428529	0.572431759
	H	-1.242117411	4.339454681	-0.333876874
	H	-2.894150823	4.268840262	0.28960756
	H	-1.772588839	5.473554698	0.917834359
	C	-1.896102644	2.912378437	5.397190337
	H	-2.184770804	1.958109253	5.851282128
	H	-1.095535273	3.334341864	6.018002715
	H	-2.752652848	3.590229635	5.461175552
5-OCOCF3				
58				
	Ir	0.849308501	-4.001457809	-1.563803383
	C	-1.832995741	-5.047095342	-1.847454868
	O	-3.102618575	-5.136626651	-2.226787057
	N	-1.119551746	-4.100164002	-2.394423658
	C	0.276577046	-7.195011482	1.148162906
	C	-1.038307033	-7.62585217	0.882167878
	C	-1.805230131	-6.97637138	-0.102671516
	C	-1.245446857	-5.923671622	-0.837158553
	C	0.060633415	-5.534000995	-0.578686493
	C	0.824363292	-6.13986011	0.414290651
	C	2.115182641	-5.466398974	0.541265897
	N	2.399823131	-4.457730562	-0.236984343
	O	3.039457003	-5.811672101	1.423003069
	C	-1.928983571	-1.856436456	-3.104671608
	H	0.852367138	-7.675377777	1.934657907
	H	-2.830460194	-7.289169646	-0.281546411
	H	-2.67463942	-1.352577796	-3.729795582
	H	-0.946951361	-1.451341483	-3.353386199
	C	3.606956874	-2.467248525	0.617307923
	O	1.919226839	-2.224156746	-2.199652933
	O	0.47983693	-3.288074596	1.856595009
	H	-2.145757443	-1.650756615	-2.052976672
	H	2.924696997	-2.425727371	1.470210215
	H	3.224659317	-1.82160224	-0.176068179
	H	4.590473302	-2.097150649	0.927921968
	C	3.019625522	-0.610680241	-3.486278216
	F	2.987542844	0.242448046	-2.442506495
	F	4.243124256	-1.199117548	-3.488984764
	F	2.909560009	0.106002308	-4.610973924
	C	-1.050091551	-1.463553381	1.49384441
	F	-1.257814909	-1.500657803	2.816041989
	F	-0.5230316	-0.263070093	1.185089649
	F	-2.255282087	-1.552044327	0.883165641
	C	-1.61966274	-8.787869918	1.65558263
	H	-2.711355349	-8.736913191	1.693001829
	H	-1.350960385	-9.744613948	1.190580029
	H	-1.246209013	-8.808875721	2.68366144
	C	-1.958055221	-3.361096524	-3.384946374
	C	3.73978038	-3.906279026	0.101613911
	C	-1.477566597	-3.696868206	-4.802778375
	H	-0.448290905	-3.358754471	-4.932977074
	H	-1.533557826	-4.775135892	-4.988019466
	H	-2.110649926	-3.186077331	-5.536830116
	C	4.665891168	-3.985253404	-1.118288876
	H	5.679904056	-3.683590579	-0.833260988
	H	4.705742108	-5.003242189	-1.518864692
	H	4.315688991	-3.310672645	-1.901615389
	C	4.168597745	-4.896289633	1.233793304
	C	-3.357554569	-3.978050421	-3.085383833
	H	-3.87234838	-4.33886945	-3.977286288
	H	-4.009727008	-3.302821875	-2.523888667
	H	4.343630346	-4.401706358	2.191132404
	H	5.033845837	-5.507346883	0.964904088
	C	1.915943951	-1.698703784	-3.373548453
	O	1.221468884	-1.95048254	-4.348431389
	C	-0.109674363	-2.609762579	1.030608654
	O	-0.086268935	-2.665465426	-0.26260718
	O	1.569003724	-4.994791509	-2.875324946
TS2-OCOCF3				
79				
	Ir	1.157751566	-4.026575644	-1.547409948
	C	-1.217122744	-5.348397013	-2.544058287
	O	-2.361731107	-5.551993132	-3.191192643
	N	-0.588751824	-4.232757903	-2.788771539
	C	0.621556566	-7.689142525	0.49247037
	C	-0.537102618	-8.226797476	-0.094109991
	C	-1.199994959	-7.518567964	-1.119746461
	C	-0.688020507	-6.298685161	-1.565827088
	C	0.473989832	-5.788656705	-0.991507835
	C	1.125675918	-6.462352528	0.041145362
	C	2.241435534	-5.661444295	0.526670016
	N	2.496580901	-4.508418288	-0.033802633
	O	3.034325917	-6.02226925	1.528180455
	C	-1.641476397	-2.041108787	-3.311942475
	H	1.109208692	-8.218091064	1.306971834
	H	-2.114208578	-7.922093093	-1.547910908
	H	-2.322309085	-1.53843997	-4.008358824
	H	-0.715024853	-1.466553641	-3.264444209
	C	3.15254762	-2.542591168	1.326845155
	O	2.075167379	-2.05969164	-1.733618537
	O	0.035790038	-4.002599426	1.727385942
	H	-2.099881018	-2.065763241	-2.319564312
	H	2.316100513	-2.741864779	2.00185003
	H	2.833557475	-1.830802163	0.562542147
	H	3.975244221	-2.099647348	1.899727606
	C	3.133365589	-0.128548694	-2.513047847
	F	2.845959268	0.515798328	-1.362084249
	F	4.403293188	-0.599124053	-2.402993912
	F	3.120338491	0.771821159	-3.503867229
	C	-1.667750729	-2.34310134	1.343689602
	F	-2.08081697	-2.625374265	2.586014951
	F	-1.324149431	-1.041851944	1.301646069
	F	-2.720453109	-2.517052446	0.509464846
	C	-1.084826253	-9.557418565	0.371916443
	H	-2.172256138	-9.52023853	0.492973297
	H	-0.866389174	-10.35348424	-0.350628436
	H	-0.649994989	-9.85397196	1.330003304
	C	-1.348576182	-3.457676773	-3.813780044
	C	3.630246043	-3.841541037	0.663898782
	C	-0.559736029	-3.452222262	-5.129625302
	H	0.397193541	-2.949319939	-4.981287733
	H	-0.38441549	-4.474285845	-5.482627248
	H	-1.126418367	-2.912087957	-5.896560978
	C	4.775815558	-3.579325395	-0.321047464
	H	5.63706489	-3.163884553	0.213602513
	H	5.09105229	-4.504280169	-0.814796021
	H	4.461518965	-2.860388245	-1.079595914
	C	3.996092388	-4.935457407	1.719230931
	C	-2.64681575	-4.314219752	-3.917987942
	H	-2.905088771	-4.587809614	-4.942604469
	H	-3.506591806	-3.846828343	-3.428741058
	H	3.888311609	-4.588282346	2.748926842
	H	4.993269144	-5.358534256	1.571941646
	C	2.153146014	-1.306725692	-2.770526325
	O	1.611560965	-1.40109524	-3.86423531
	C	-0.476754867	-3.245467811	0.918662465
	O	-0.187265441	-3.030270859	-0.325551554
	O	2.272420904	-4.662685471	-2.911417699
	H	2.908031264	-5.691265905	-2.741228686
	C	3.687592192	-6.782271132	-2.672848656
	H	4.657805323	-6.321240542	-2.867300232
	H	3.572639293	-7.116991154	-1.641833192
	C	2.244980514	-9.433779474	-5.673654967
	C	3.218047607	-8.481551243	-6.013996727
	C	3.687036974	-7.626487264	-5.0194259
	C	3.208056793	-7.70706848	-3.694844217
	C	2.224132022	-8.671552454	-3.393767452
	C	1.739803113	-9.541232771	-4.370007066
	H	1.870842466	-10.10663075	-6.443667975
	H	4.437705819	-6.878215797	-5.263071569
	H	1.840737002	-8.735614927	-2.377552434
	C	3.727843594	-8.387556106	-7.433876335
	H	4.566799136	-7.691161534	-7.513018922
	H	4.062520516	-9.363408075	-7.803299615
	H	2.941334552	-8.038765065	-8.113761193
	C	0.710659755	-10.59644913	-4.033123952
	H	0.170478961	-10.34702756	-3.11496267
	H	-0.023718211	-10.71039248	-4.837395122
	H	1.180597621	-11.57679853	-3.884132552