41
(1) Pt(PyDBT)(DMSO)Cl
C     0.4172921    0.1662379    0.5602894
C    -0.5844469    0.3408866    1.5276277
H    -0.2989223    0.5917262    2.5526156
C    -1.9279127    0.1997510    1.2113119
H    -2.6845762    0.3419392    1.9894791
C    -2.3233481   -0.1252687   -0.0903348
C    -1.3335118   -0.3040506   -1.0819049
C     0.0373801   -0.1585663   -0.7716723
C    -3.6691231   -0.3185881   -0.5927835
C    -3.6774688   -0.6444810   -1.9627447
C    -4.8647075   -0.8789657   -2.6586300
H    -4.8512670   -1.1317555   -3.7224354
C    -6.0663978   -0.7836533   -1.9645885
H    -7.0085588   -0.9640758   -2.4906634
C    -6.0800052   -0.4589383   -0.5999556
H    -7.0343299   -0.3877863   -0.0700886
C    -4.8935342   -0.2273256    0.0848420
H    -4.9132607    0.0250815    1.1490830
C     1.1453508   -0.3127617   -1.7075396
C     1.0653174   -0.6173186   -3.0732665
H     0.0966482   -0.7638868   -3.5485989
C     2.2213698   -0.7325492   -3.8348550
H     2.1482240   -0.9710388   -4.9001104
C     3.4607358   -0.5420631   -3.2306647
H     4.3965563   -0.6227758   -3.7878825
C     3.4893132   -0.2390641   -1.8766165
H     4.4214619   -0.0730457   -1.3279587
C     3.3544424    2.3263705    3.2825205
H     4.3259732    2.2285918    2.7739161
H     2.7501092    3.1258303    2.8272333
H     3.4409128    2.4829183    4.3698380
C     3.4561348   -0.3914696    3.8850368
H     4.4232188   -0.4535356    3.3625391
H     3.5437730   -0.0647602    4.9337835
H     2.9135445   -1.3473522    3.8256738
O     1.1805609    0.9477477    3.8669514
S    -2.0640445   -0.7108325   -2.6275991
S     2.4164682    0.8118925    3.0489779
Cl    4.8066785    0.4461172    0.9653405
Pt    2.3910032    0.3202235    0.8516083
N     2.3729460   -0.1294052   -1.1477744
65
(2) Pt(PyDBT)(PPh3)Cl
C     1.1496765    0.4781962    0.0815577
C     0.7133307   -0.4081485    1.0859750
H    -0.2195128   -0.9604200    0.9611377
C     1.4239425   -0.6192122    2.2562741
H     1.0419942   -1.3194114    3.0057416
C     2.6231231    0.0619076    2.4848261
C     3.1019561    0.9481090    1.4947451
C     2.3877121    1.1559094    0.2915685
C     3.4873110   -0.0206749    3.6445818
C     4.6166095    0.8108421    3.5176978
C     5.5868780    0.8949913    4.5180517
H     6.4568936    1.5472822    4.4020798
C     5.4201808    0.1281608    5.6666108
H     6.1689433    0.1793765    6.4626641
C     4.3029239   -0.7077779    5.8116795
H     4.1878111   -1.3043360    6.7213752
C     3.3414960   -0.7848033    4.8115583
H     2.4729568   -1.4387972    4.9335198
C     2.8274034    2.0086136   -0.8131554
C     3.9956772    2.7818375   -0.8675780
H     4.6802163    2.8126566   -0.0218936
C     4.2956990    3.5206742   -2.0056306
H     5.2108628    4.1195470   -2.0381258
C     3.4252451    3.4875849   -3.0902550
H     3.6190469    4.0487220   -4.0071545
C     2.2756779    2.7161782   -2.9822919
H     1.5299742    2.6441869   -3.7816097
C    -3.0694884    0.0123103   -2.4555467
C    -4.1867349    0.7590169   -2.0698996
H    -4.2486536    1.1792977   -1.0626360
C    -5.2352692    0.9722995   -2.9666516
H    -6.1034790    1.5594449   -2.6523721
C    -5.1770769    0.4374233   -4.2509715
H    -6.0002545    0.6027814   -4.9529460
C    -4.0631564   -0.3083592   -4.6414581
H    -4.0064382   -0.7241723   -5.6518740
C    -3.0118990   -0.5144876   -3.7539648
H    -2.1365406   -1.0843927   -4.0759953
C    -1.4515271   -2.0987396   -1.4118171
C    -2.5563631   -2.9539998   -1.5478371
H    -3.5661838   -2.5387555   -1.6201542
C    -2.3747983   -4.3335027   -1.6205453
H    -3.2437629   -4.9899329   -1.7272590
C    -1.0888375   -4.8740028   -1.5715170
H    -0.9473979   -5.9573746   -1.6349795
C     0.0145942   -4.0301039   -1.4583924
H     1.0262921   -4.4459413   -1.4373677
C    -0.1638931   -2.6487146   -1.3819868
H     0.7025307   -1.9842625   -1.3120905
C    -2.4119444    0.0799497    0.3310550
C    -3.1545838   -0.8589147    1.0564299
H    -3.2779977   -1.8773925    0.6786723
C    -3.7278241   -0.5091681    2.2788831
H    -4.2986980   -1.2541012    2.8415565
C    -3.5716802    0.7816030    2.7836618
H    -4.0204961    1.0531553    3.7440946
C    -2.8330455    1.7220118    2.0656235
H    -2.6974342    2.7334160    2.4600964
C    -2.2499139    1.3720242    0.8489885
H    -1.6459036    2.1000928    0.2974118
N     1.9912758    2.0083529   -1.8851608
P    -1.6626919   -0.2770909   -1.3107003
S     4.6217584    1.6760171    2.0020075
Cl   -0.5426617    1.5381804   -3.8140515
Pt    0.2461494    0.8948374   -1.6642559
74
(3) Pt(PyDBT){P(p-CF3C6H4)3}Cl
C    -0.1806611   -0.2309989    1.7870140
C    -0.7432777   -1.2407165    0.9843219
H    -0.7508608   -1.1346737   -0.1020530
C    -1.3111697   -2.3875104    1.5168923
H    -1.7388791   -3.1438431    0.8515235
C    -1.3466315   -2.5766200    2.9011345
C    -0.8081540   -1.5754908    3.7403254
C    -0.2293389   -0.4037614    3.2009026
C    -1.9015263   -3.6967558    3.6338773
C    -1.7825573   -3.5228810    5.0259169
C    -2.2504237   -4.4771185    5.9311963
H    -2.1493611   -4.3252056    7.0093412
C    -2.8492898   -5.6269304    5.4273020
H    -3.2229287   -6.3875384    6.1191835
C    -2.9780106   -5.8188426    4.0436152
H    -3.4517988   -6.7292253    3.6652569
C    -2.5096937   -4.8639774    3.1497901
H    -2.6144979   -5.0221821    2.0723451
C     0.3034895    0.7119924    3.9825676
C     0.4469363    0.7737736    5.3751025
H     0.1815670   -0.0794822    5.9972865
C     0.9473064    1.9222555    5.9772119
H     1.0568183    1.9610130    7.0651093
C     1.3070469    3.0081802    5.1853186
H     1.7007842    3.9327440    5.6132914
C     1.1634087    2.8901181    3.8092364
H     1.4311819    3.6919463    3.1128407
C     1.3650544   -0.3857175   -1.6419233
C     2.0357122   -1.2172880   -0.7411772
H     2.0111488   -0.9864346    0.3273595
C     2.7368980   -2.3337227   -1.1984880
H     3.2597904   -2.9784991   -0.4886768
C     2.7717772   -2.6230534   -2.5595979
C     2.1195834   -1.7869585   -3.4715428
H     2.1646274   -2.0024880   -4.5427663
C     1.4293955   -0.6707492   -3.0156805
H     0.9535512   -0.0043067   -3.7415816
C     3.5049272   -3.8311929   -3.0809359
C     1.3380305    2.3670772   -2.1484969
C     2.6904509    2.6565866   -1.9230197
H     3.2087978    2.2218925   -1.0641526
C     3.3774247    3.5107798   -2.7760077
H     4.4293502    3.7396480   -2.5886056
C     2.7177594    4.0933944   -3.8613505
C     1.3704154    3.8204368   -4.0849934
H     0.8487822    4.2857788   -4.9252186
C     0.6832949    2.9563206   -3.2324023
H    -0.3740809    2.7534337   -3.4209741
C     3.4711976    4.9786109   -4.8175987
C    -1.2049580    1.0917984   -1.6524529
C    -1.7601750    0.0441670   -2.3925977
H    -1.1563321   -0.8254811   -2.6651904
C    -3.0991926    0.0883127   -2.7794352
H    -3.5307225   -0.7396644   -3.3473745
C    -3.8886914    1.1841919   -2.4357102
C    -3.3438557    2.2314897   -1.6885696
H    -3.9674474    3.0820568   -1.4018707
C    -2.0121218    2.1820225   -1.2916286
H    -1.5917055    2.9947696   -0.6892501
C    -5.3183862    1.2604467   -2.9038729
N     0.6820064    1.7831637    3.2358241
F     4.4964698    5.5927829   -4.2235773
F     2.6834363    5.9195356   -5.3448264
F     3.9736951    4.2724128   -5.8383347
F    -5.8492286    0.0467643   -3.0699466
F    -6.0856516    1.9260927   -2.0387491
F    -5.4077259    1.8939602   -4.0789442
F     4.3945660   -3.4899931   -4.0178163
F     2.6584681   -4.6992960   -3.6455155
F     4.1598878   -4.4776536   -2.1168186
S    -1.0045838   -2.0133624    5.4315614
Cl    1.2339284    3.7761269    0.7451245
Pt    0.5791240    1.5248491    1.1768630
P     0.5258297    1.1386893   -1.0449115
77
(4) Pt(PyDBT){P(p-CH3OC6H4)3}Cl
C     1.3206834   -1.2477950    0.6901186
C     0.6886505   -0.4723099    1.6829300
H    -0.1601395    0.1620931    1.4220107
C     1.1001916   -0.4728111    3.0056147
H     0.5731474    0.1454363    3.7391306
C     2.1820038   -1.2625060    3.4073994
C     2.8346599   -2.0625553    2.4439953
C     2.4168452   -2.0681712    1.0928243
C     2.7440415   -1.3952166    4.7360262
C     3.8179663   -2.3059311    4.7631046
C     4.5123931   -2.5929381    5.9397661
H     5.3438816   -3.3032570    5.9408742
C     4.1203905   -1.9539612    7.1115697
H     4.6512023   -2.1650598    8.0446966
C     3.0527119   -1.0439832    7.1059408
H     2.7571867   -0.5506413    8.0365578
C     2.3669846   -0.7638278    5.9303407
H     1.5355266   -0.0527260    5.9353424
C     3.0022950   -2.8920917    0.0349232
C     4.1232418   -3.7276514    0.1410610
H     4.6833962   -3.7879003    1.0726866
C     4.5441995   -4.4778080   -0.9503719
H     5.4207906   -5.1261891   -0.8578783
C     3.8438231   -4.3908478   -2.1492909
H     4.1327412   -4.9647000   -3.0327315
C     2.7550968   -3.5307345   -2.2094712
H     2.1627912   -3.3822321   -3.1191059
C    -0.1577583    1.7840039   -0.4925763
C     1.2089408    2.0750335   -0.5321533
H     1.8975225    1.3535474   -0.9844604
C     1.7163996    3.2555793    0.0094044
H     2.7908322    3.4421449   -0.0391454
C     0.8484794    4.1697640    0.6193126
C    -0.5243847    3.8817747    0.6715720
H    -1.1868319    4.6016525    1.1591274
C    -1.0174481    2.7085403    0.1203102
H    -2.0901962    2.5059957    0.1838595
C    -2.3215943   -0.2167446   -0.4948354
C    -2.3825485   -1.3339640    0.3549801
H    -1.4822902   -1.9337706    0.5188285
C    -3.5699165   -1.6961253    0.9726752
H    -3.6224996   -2.5675311    1.6301450
C    -4.7399654   -0.9539359    0.7539443
C    -4.6992692    0.1516721   -0.1064794
H    -5.5959453    0.7389176   -0.3140755
C    -3.4998598    0.5043174   -0.7236188
H    -3.4967800    1.3515702   -1.4163641
C    -1.2910820    0.8465626   -2.9389116
C    -2.1324390    0.0515630   -3.7254062
H    -2.4685918   -0.9206684   -3.3562881
C    -2.5509704    0.4691609   -4.9855535
H    -3.2054234   -0.1820465   -5.5680271
C    -2.1137037    1.6996495   -5.4943611
C    -1.2670770    2.4998498   -4.7164661
H    -0.9358170    3.4579918   -5.1248083
C    -0.8630665    2.0766200   -3.4572680
H    -0.2029691    2.7205793   -2.8700202
C    -3.2685865    1.4201209   -7.5431790
H    -2.8008836    0.4478306   -7.7899716
H    -3.3951142    2.0012755   -8.4690885
H    -4.2648836    1.2369261   -7.0961939
C    -7.0507477   -0.6936114    1.2051329
H    -7.8025078   -1.2154606    1.8159022
H    -7.3720281   -0.7132252    0.1461215
H    -6.9814414    0.3584472    1.5421587
C     2.5939757    5.6674019    1.1832345
H     3.1990750    4.9220332    1.7337140
H     2.6712843    6.6388902    1.6938767
H     2.9929697    5.7687033    0.1558229
N     2.3570181   -2.8083399   -1.1584300
O     1.2343095    5.3295106    1.1803205
O    -5.8438798   -1.3787139    1.3931648
O    -2.4549290    2.1881709   -6.7022372
P    -0.7431889    0.2449807   -1.2986550
Pt    0.8219743   -1.4006013   -1.2490962
S     4.1338779   -2.9882521    3.1881528
Cl    0.4032570   -1.8814749   -3.5421543
131
(5) Pt(PyDBT)(P(p-Ph2NC6H4)3Cl
C     1.8969751   -1.9264743   -2.0575883
C     2.6259490   -1.3875933   -0.9784031
H     2.0994691   -0.9277578   -0.1400900
C     4.0102916   -1.4043985   -0.9316390
H     4.5311784   -0.9712040   -0.0717055
C     4.7441002   -1.9610504   -1.9844211
C     4.0475687   -2.5461242   -3.0646435
C     2.6338737   -2.5597599   -3.1022164
C     6.1838031   -2.0250678   -2.1316370
C     6.5611536   -2.6571951   -3.3324494
C     7.9007225   -2.8230789   -3.6891665
H     8.1742411   -3.3156282   -4.6264534
C     8.8798122   -2.3461060   -2.8237240
H     9.9354898   -2.4661222   -3.0847697
C     8.5249685   -1.7147685   -1.6222427
H     9.3076673   -1.3463746   -0.9525882
C     7.1892318   -1.5530377   -1.2748612
H     6.9220151   -1.0594117   -0.3356466
C     1.8220148   -3.2110607   -4.1312602
C     2.2870830   -3.9543140   -5.2253148
H     3.3548024   -4.0872588   -5.3916910
C     1.3874096   -4.5457209   -6.1040969
H     1.7603352   -5.1260670   -6.9534536
C     0.0214140   -4.3933301   -5.8885917
H    -0.7235378   -4.8395330   -6.5512832
C    -0.3880482   -3.6469748   -4.7912644
H    -1.4420860   -3.4682484   -4.5512613
C    -0.5046542   -1.3181085    1.0502054
C    -1.0556702   -0.7238481    2.1972723
H    -1.5770319    0.2354488    2.1223941
C    -0.9647570   -1.3375808    3.4394453
H    -1.3911746   -0.8470564    4.3176615
C    -0.3357337   -2.5890911    3.5782995
C     0.1965767   -3.1954236    2.4277389
H     0.6671341   -4.1784618    2.5032729
C     0.1138526   -2.5679600    1.1904359
H     0.5137540   -3.0698084    0.3036548
C     0.8374109   -4.0581229    5.1449571
C     0.6197473   -5.2893231    5.7787448
H    -0.4026175   -5.5980411    6.0124164
C     1.6953091   -6.1106016    6.1075140
H     1.5075834   -7.0691803    6.6009427
C     3.0001370   -5.7268216    5.7971423
H     3.8424380   -6.3773661    6.0494518
C     3.2197890   -4.5039901    5.1619154
H     4.2386739   -4.1866285    4.9195083
C     2.1508959   -3.6693855    4.8457855
H     2.3286194   -2.7060727    4.3602346
C    -1.2784211   -3.0373029    5.7901944
C    -2.6291294   -3.1171429    5.4228196
H    -2.8912005   -3.3210396    4.3810755
C    -3.6281984   -2.9387696    6.3764847
H    -4.6776474   -3.0035152    6.0730234
C    -3.2985680   -2.6989366    7.7109905
H    -4.0855777   -2.5663061    8.4589498
C    -1.9552202   -2.6328367    8.0820903
H    -1.6824644   -2.4422383    9.1246422
C    -0.9506338   -2.7925029    7.1308883
H     0.1014076   -2.7299195    7.4216921
C    -2.3100038    0.1528409   -0.6319428
C    -3.3831686   -0.5785735   -0.1064733
H    -3.2015431   -1.5274955    0.4052680
C    -4.6907553   -0.1410345   -0.2689826
H    -5.5196500   -0.7354422    0.1238171
C    -4.9621494    1.0340507   -0.9837642
C    -3.8887207    1.7827345   -1.4850012
H    -4.0894255    2.7090392   -2.0295434
C    -2.5810986    1.3442174   -1.3131429
H    -1.7627443    1.9430129   -1.7231392
C    -6.6576012    1.8013309   -2.5466581
C    -7.5682813    2.8443480   -2.7732790
H    -7.9892154    3.3843188   -1.9209034
C    -7.9336996    3.1893060   -4.0718719
H    -8.6458348    4.0055469   -4.2291990
C    -7.3872256    2.5166963   -5.1654793
H    -7.6715923    2.7943818   -6.1845735
C    -6.4720012    1.4871794   -4.9432024
H    -6.0364432    0.9465742   -5.7892393
C    -6.1125424    1.1227295   -3.6482683
H    -5.3991527    0.3098074   -3.4842944
C    -7.2505591    1.3730449   -0.2042641
C    -8.5562820    0.9259312   -0.4605466
H    -8.8288792    0.6167892   -1.4728516
C    -9.4969133    0.8738255    0.5646682
H   -10.5093467    0.5212948    0.3438312
C    -9.1549789    1.2480776    1.8646907
H    -9.8959745    1.2013746    2.6678790
C    -7.8550047    1.6822938    2.1261565
H    -7.5709402    1.9857255    3.1387661
C    -6.9123246    1.7529916    1.1042059
H    -5.8997729    2.1088766    1.3124493
C     0.4503354    0.9564924   -0.5617274
C     0.8232525    1.6176143    0.6148739
H     0.4909874    1.2453514    1.5876374
C     1.6623574    2.7256625    0.5801310
H     1.9649427    3.2051854    1.5143337
C     2.1443749    3.2235127   -0.6422353
C     1.7506456    2.5764533   -1.8254950
H     2.1098125    2.9471067   -2.7885334
C     0.9329392    1.4547043   -1.7805159
H     0.6728264    0.9420304   -2.7125377
C     2.8904030    5.3685199    0.2622745
C     1.6288787    5.8866028    0.5903139
H     0.7384601    5.4776607    0.1051630
C     1.5106735    6.9126626    1.5241836
H     0.5183077    7.3047807    1.7675464
C     2.6448666    7.4522606    2.1320786
H     2.5493377    8.2630863    2.8599696
C     3.9022520    6.9476570    1.7990252
H     4.8006981    7.3579698    2.2704458
C     4.0276282    5.9096620    0.8792047
H     5.0138665    5.5093336    0.6299419
C     4.0600355    4.3696521   -1.6342448
C     4.3601388    5.5675359   -2.2980907
H     3.7711286    6.4627221   -2.0812994
C     5.3989251    5.6163440   -3.2244140
H     5.6192219    6.5595105   -3.7340179
C     6.1427431    4.4725950   -3.5165862
H     6.9524347    4.5123545   -4.2508906
C     5.8419598    3.2769137   -2.8631503
H     6.4184499    2.3714888   -3.0768320
C     4.8167093    3.2244207   -1.9223444
H     4.5924246    2.2859268   -1.4079357
Cl   -2.4010925   -2.0934222   -2.8877176
N     0.4811432   -3.0808088   -3.9493362
N    -0.2556179   -3.2164492    4.8277305
N    -6.2894967    1.4393655   -1.2320892
N     3.0148052    4.3232121   -0.6810540
P    -0.6155526   -0.5353346   -0.5950203
Pt   -0.0911939   -1.9131890   -2.3216040
S     5.1762864   -3.1713468   -4.2616747
53
(6) Pt(PyDBT)(PTA)Cl (6)
C     0.3654235    0.5631999   -0.4183791
C    -0.5976730    0.5780750    0.6087277
H    -0.7197179   -0.2958952    1.2506826
C    -1.4086757    1.6740371    0.8596847
H    -2.1412259    1.6385866    1.6721463
C    -1.2903445    2.8272038    0.0793491
C    -0.3244900    2.8563529   -0.9521710
C     0.5086910    1.7432973   -1.2069678
C    -2.0434588    4.0599432    0.1913284
C    -1.6331136    5.0128679   -0.7605493
C    -2.2217632    6.2761696   -0.8409371
H    -1.8911775    7.0026084   -1.5884260
C    -3.2395758    6.5887938    0.0541655
H    -3.7141176    7.5734980    0.0086011
C    -3.6609633    5.6545473    1.0120284
H    -4.4621179    5.9176481    1.7087844
C    -3.0709588    4.3987029    1.0836880
H    -3.4070758    3.6763221    1.8334530
C     1.5669462    1.6919653   -2.2177992
C     1.8999321    2.6894551   -3.1441509
H     1.3297782    3.6157586   -3.1918887
C     2.9615967    2.5030923   -4.0220908
H     3.2147103    3.2879424   -4.7411726
C     3.6887308    1.3178811   -3.9752214
H     4.5331324    1.1290594   -4.6418840
C     3.3056522    0.3527324   -3.0528338
H     3.8072120   -0.6172084   -2.9631626
C     1.4514213   -4.2621473    0.3290844
H     1.3379912   -4.6164146   -0.7092038
H     2.5353356   -4.2360319    0.5275313
C    -1.0324609   -2.9685883    0.3249367
H    -1.6597695   -2.0781210    0.5000356
H    -1.2344554   -3.3012971   -0.7088259
C     0.8992757   -2.3607417    2.3075520
H     1.9679949   -2.2927226    2.5784115
H     0.4253669   -1.4222284    2.6439555
C     0.9616586   -4.7479876    2.6408658
H     0.5565213   -5.5410714    3.2932490
H     2.0394941   -4.6476099    2.8519596
C    -0.6503025   -5.2540004    0.9869877
H    -0.8053865   -5.5397135   -0.0670310
H    -1.0690429   -6.0527737    1.6237452
C    -1.1279593   -3.6298328    2.6454476
H    -1.5620156   -4.4009306    3.3052652
H    -1.6416830   -2.6755325    2.8538424
N     2.2834343    0.5370072   -2.2135434
N    -1.3783214   -4.0218499    1.2642539
N     0.7751756   -5.1531959    1.2567648
N     0.2867549   -3.4984890    2.9720044
P     0.7804889   -2.5188472    0.4462068
S    -0.3459890    4.4104771   -1.7744482
Pt    1.6106551   -0.9260440   -0.8972304
Cl    3.2404616   -2.5179499   -1.6268217
50
(7) Pt(PyDBT){CNC6H3(CH3)2}Cl
C     0.1972301   -0.2237065   -0.8940612
C    -0.8118950   -0.0229117    0.0654270
H    -0.5403283    0.2483012    1.0886976
C    -2.1552389   -0.1615645   -0.2471223
H    -2.9156484    0.0006326    0.5233100
C    -2.5445056   -0.5115403   -1.5446296
C    -1.5513457   -0.7164893   -2.5291341
C    -0.1799131   -0.5736584   -2.2198378
C    -3.8896016   -0.7069590   -2.0474682
C    -3.8948931   -1.0605742   -3.4106061
C    -5.0814287   -1.2993840   -4.1063288
H    -5.0657727   -1.5731634   -5.1648912
C    -6.2851356   -1.1807197   -3.4194879
H    -7.2266113   -1.3635828   -3.9459111
C    -6.3015637   -0.8296713   -2.0614208
H    -7.2573438   -0.7410481   -1.5368231
C    -5.1159682   -0.5940306   -1.3765856
H    -5.1386287   -0.3208780   -0.3174621
C     0.9338460   -0.7553202   -3.1525823
C     0.8514554   -1.0719454   -4.5147897
H    -0.1170592   -1.2028838   -4.9951584
C     2.0096475   -1.2156521   -5.2704070
H     1.9354956   -1.4623337   -6.3338234
C     3.2508824   -1.0432935   -4.6650141
H     4.1857348   -1.1479837   -5.2200053
C     3.2800241   -0.7235997   -3.3140943
H     4.2093789   -0.5628531   -2.7554022
S    -2.2797167   -1.1526720   -4.0675254
Cl    4.5419111    0.0245983   -0.4435466
Pt    2.1656074   -0.0787401   -0.5859528
N     2.1634329   -0.5858383   -2.5931900
C     2.0689458    0.3883377    1.2257525
N     2.0385240    0.6848875    2.3593578
C     2.0305748    1.0366639    3.6888790
C     1.9704742    2.4039487    4.0221671
C     2.0849411    0.0136994    4.6556284
C     1.9617383    2.7333511    5.3787188
C     2.0733209    0.3986215    5.9974857
C     2.0116359    1.7432342    6.3579064
H     1.9170349    3.7878056    5.6674710
H     2.1159935   -0.3744476    6.7706595
H     2.0045561    2.0231422    7.4154215
C     2.1578674   -1.4242724    4.2378956
H     1.2778321   -1.7146058    3.6360665
H     3.0474035   -1.6148813    3.6109850
H     2.2065807   -2.0869524    5.1159711
C     1.9241765    3.4474868    2.9467219
H     2.8079736    3.3826941    2.2868900
H     1.0365313    3.3219645    2.3007042
H     1.8918474    4.4587880    3.3811449
86
(8) [Pt(PyDBT)(dppb)]+
C    -0.9418753   -0.8920497    1.4837672
C    -0.4276779   -0.5277554    2.7364759
H     0.3692719    0.2127324    2.8153836
C    -0.9075332   -1.0737922    3.9202960
H    -0.4774089   -0.7614885    4.8765149
C    -1.9402556   -2.0106121    3.8932119
C    -2.4699147   -2.4147264    2.6436287
C    -1.9686442   -1.8736884    1.4355465
C    -2.5747348   -2.6652678    5.0201225
C    -3.5790360   -3.5591376    4.6074509
C    -4.3286199   -4.3026556    5.5204339
H    -5.1060112   -4.9930957    5.1827626
C    -4.0590762   -4.1408794    6.8750221
H    -4.6333829   -4.7126574    7.6096290
C    -3.0613629   -3.2544834    7.3081053
H    -2.8656854   -3.1421916    8.3781131
C    -2.3212801   -2.5191023    6.3915922
H    -1.5460022   -1.8299300    6.7388802
C    -2.3920180   -2.2731190    0.0936693
C    -3.3659112   -3.2333011   -0.2154055
H    -3.9144710   -3.7357398    0.5788079
C    -3.6424814   -3.5649576   -1.5348976
H    -4.4031430   -4.3180438   -1.7598063
C    -2.9390878   -2.9316591   -2.5542249
H    -3.1099263   -3.1568291   -3.6089734
C    -1.9985594   -1.9781538   -2.1959366
H    -1.4409558   -1.4460997   -2.9670883
C     1.7297329   -0.3448551   -3.1759027
C     2.6618119    0.2332379   -4.0492419
H     2.5886022    1.2912746   -4.3174623
C     3.6992573   -0.5346157   -4.5739863
H     4.4246417   -0.0752801   -5.2517992
C     3.8158364   -1.8829425   -4.2323764
H     4.6324117   -2.4826680   -4.6451247
C     2.8978569   -2.4621763   -3.3573491
H     2.9930683   -3.5152816   -3.0777460
C     1.8614105   -1.6959067   -2.8258609
H     1.1567888   -2.1489535   -2.1206473
C    -0.8966688    0.7621432   -3.8189202
C    -2.1028124    1.4156480   -3.5206689
H    -2.2799958    1.8051588   -2.5120449
C    -3.0777547    1.5669818   -4.5023697
H    -4.0137400    2.0806102   -4.2644909
C    -2.8626969    1.0592521   -5.7860581
H    -3.6311047    1.1761441   -6.5559003
C    -1.6708402    0.4012564   -6.0845818
H    -1.5003259    0.0018024   -7.0886014
C    -0.6867567    0.2506794   -5.1051859
H     0.2455525   -0.2680043   -5.3472582
C     0.9346128    2.3090869   -2.2411598
C     1.0126612    3.2501597   -3.2727654
H     0.6948007    2.9829657   -4.2853300
C     1.4647721    4.5415309   -3.0044608
H     1.5191786    5.2772260   -3.8120626
C     1.8236114    4.9016288   -1.7051666
H     2.1597650    5.9203995   -1.4919108
C     1.7289773    3.9735837   -0.6686480
H     1.9734979    4.2737684    0.3548074
C     1.2902343    2.6720688   -0.9335459
C     0.6880175    2.4029378    1.8418294
C    -0.6204365    2.8939074    1.9522389
H    -1.3701593    2.6290738    1.1993030
C    -0.9716344    3.7031442    3.0286889
H    -1.9941477    4.0821560    3.1128153
C    -0.0235120    4.0209147    4.0038639
H    -0.3030408    4.6528364    4.8520201
C     1.2761735    3.5275241    3.9012811
H     2.0185187    3.7701839    4.6671885
C     1.6359137    2.7185158    2.8220591
H     2.6554776    2.3275997    2.7515734
C     2.7840102    0.7275653    0.6585050
C     3.9371315    1.4666856    0.3607233
H     3.8589484    2.4647681   -0.0796275
C     5.1979698    0.9279525    0.6122211
H     6.0927792    1.5103818    0.3742239
C     5.3178397   -0.3494197    1.1596134
H     6.3087001   -0.7701053    1.3547755
C     4.1738381   -1.0930361    1.4493093
H     4.2632538   -2.0984564    1.8706365
C     2.9106078   -0.5618872    1.1960110
H     2.0172905   -1.1557349    1.4121070
N    -1.7334363   -1.6501130   -0.9248478
P     0.3317238    0.5981537   -2.4754574
P     1.1087281    1.3994645    0.3780028
Pt   -0.3572170   -0.1827341   -0.3472380
S    -3.7439406   -3.5995176    2.8689186
50
(9) [Pt(PyDBT)(bipy)]+
C     0.1278967   -0.0444653   -0.5594759
C     1.0691696    0.2784089   -1.5467919
H     1.6763619    1.1831489   -1.4590406
C     1.2239611   -0.5096941   -2.6840439
H     1.9583832   -0.2286437   -3.4448595
C     0.4411081   -1.6523448   -2.8647983
C    -0.5753302   -1.9467833   -1.9229839
C    -0.7668050   -1.1204602   -0.7963344
C     0.4846588   -2.6060553   -3.9560018
C    -0.5007721   -3.6019919   -3.8202083
C    -0.6474672   -4.6294796   -4.7528317
H    -1.4179898   -5.3955294   -4.6325865
C     0.2146708   -4.6519036   -5.8438199
H     0.1179748   -5.4466814   -6.5889807
C     1.2038226   -3.6691753   -5.9984112
H     1.8716387   -3.7060434   -6.8634860
C     1.3429787   -2.6514365   -5.0639505
H     2.1186317   -1.8908803   -5.1926515
C    -1.9363293   -1.1021296    0.0730186
C    -3.0610706   -1.9340416   -0.0025988
H    -3.0524330   -2.8054109   -0.6569223
C    -4.2048133   -1.6332711    0.7253125
H    -5.0836567   -2.2803131    0.6539721
C    -4.2289932   -0.4831619    1.5120674
H    -5.1232484   -0.1724615    2.0563740
C    -3.0700359    0.2731488    1.5939847
H    -3.0414543    1.1893582    2.1847442
C     2.8155773    1.2919470    0.8457470
H     2.7391220    0.3942148    0.2315713
C     4.0139413    1.9860546    0.9662266
H     4.8988746    1.6264233    0.4361415
C     4.0505826    3.1285772    1.7584635
H     4.9670359    3.7167815    1.8564669
C     2.9065917    3.4870723    2.4651207
H     2.9292796    4.3415632    3.1430015
C     1.7467439    2.7258604    2.3313085
C     0.5739942    2.8691468    3.2109305
C     0.4712061    3.8348311    4.2132257
H     1.2060399    4.6379209    4.2889641
C    -0.5685183    3.7543552    5.1341736
H    -0.6637369    4.5025937    5.9258007
C    -1.4572435    2.6865545    5.0489360
H    -2.2575156    2.5474272    5.7796347
C    -1.3116781    1.7839974    4.0007895
H    -1.9830107    0.9280386    3.9071319
N    -1.9442917   -0.0501796    0.9460067
N     1.6934887    1.6815612    1.4659844
N    -0.3535157    1.8943968    3.0765399
S    -1.4680757   -3.3781989   -2.3796488
Pt   -0.1457491    0.8473541    1.1987880
52
(10) [Pt(PyDBT)(phen)]+
C     0.2935453   -0.6914338   -0.2698870
C     0.0810223   -1.2537292   -1.5362163
H    -0.7962649   -0.9756849   -2.1258947
C     0.9433947   -2.2162349   -2.0541585
H     0.7476023   -2.6476500   -3.0404589
C     2.0512654   -2.6429523   -1.3182470
C     2.2316760   -2.1554090   -0.0004792
C     1.3295030   -1.2184519    0.5447758
C     3.0689462   -3.6010021   -1.7036702
C     3.2276912   -4.2914997   -2.9137777
H     2.5209486   -4.1367824   -3.7343120
C     4.2890802   -5.1739247   -3.0661014
H     4.4139688   -5.7143362   -4.0084568
C     5.2041864   -5.3789772   -2.0227044
H     6.0349014   -6.0773327   -2.1586542
C     5.0690740   -4.7047315   -0.8138755
H     5.7823373   -4.8648481   -0.0010719
C     3.9980074   -3.8220407   -0.6696034
C     1.1879157   -0.8757658    1.9542627
C     1.9639707   -1.3451279    3.0220915
H     2.8816204   -1.8997292    2.8275510
C     1.5514975   -1.1379252    4.3318094
H     2.1561110   -1.5154726    5.1612708
C     0.3462282   -0.4802321    4.5703735
H    -0.0503322   -0.3454176    5.5788654
C    -0.3522894    0.0129514    3.4791928
H    -1.3075676    0.5213541    3.6103989
C    -0.9755778    1.5998717   -2.3224779
H    -0.0912644    0.9768703   -2.4611642
C    -1.6096373    2.2061342   -3.4179124
H    -1.2078663    2.0393347   -4.4200055
C    -2.7268180    2.9884111   -3.2124865
H    -3.2534916    3.4516480   -4.0519439
C    -3.1591552    3.2296410   -1.8909350
C    -2.4478784    2.5988422   -0.8491709
C    -4.2362843    4.1154551   -1.5583383
H    -4.8143461    4.5625504   -2.3717087
C    -4.5118455    4.4281629   -0.2607184
H    -5.3156750    5.1282798   -0.0171737
C    -2.7192133    2.9422326    0.5107483
C    -3.7241104    3.8886949    0.8082002
C    -3.8553332    4.2904028    2.1543374
H    -4.6267652    5.0133636    2.4353810
C    -2.9724554    3.7930266    3.0904880
H    -3.0089460    4.1150239    4.1338780
C    -2.0033745    2.8570889    2.6934432
H    -1.2817129    2.4790540    3.4200420
N     0.0759808   -0.1253414    2.2189693
N    -1.9010607    2.4040942    1.4518028
N    -1.4153623    1.7391617   -1.0755261
Pt   -0.7202564    0.7841629    0.5942203
S     3.6344095   -2.8737802    0.7550285
67
(11) Pt(PyDBTO2)(PPh3)Cl
C     0.2695221    0.7206211    0.7797178
C     1.2565051   -0.0738168    0.1701586
H     1.0397299   -0.5855147   -0.7693249
C     2.5185126   -0.2672546    0.7183659
H     3.2413812   -0.9091482    0.2064668
C     2.8406968    0.3292230    1.9349012
C     1.8965143    1.1660701    2.5466927
C     0.6309873    1.4008981    1.9862652
C     4.0873736    0.1526381    2.6951163
C     4.0793809    0.8267744    3.9160415
C     5.1360702    0.8029666    4.8111371
H     5.0841575    1.3495299    5.7566915
C     6.2639172    0.0583823    4.4593004
H     7.1196762    0.0124188    5.1387612
C     6.3009829   -0.6263586    3.2409099
H     7.1908707   -1.2048836    2.9755373
C     5.2228352   -0.5860020    2.3553403
H     5.2721287   -1.1285470    1.4072465
C    -0.3985155    2.3022743    2.5262254
C    -0.2521025    3.1920465    3.5952288
H     0.7061130    3.3132000    4.0974270
C    -1.3304355    3.9720735    3.9973245
H    -1.2122190    4.6641472    4.8362098
C    -2.5408402    3.8685687    3.3204165
H    -3.4150507    4.4598484    3.6026920
C    -2.6178511    2.9979826    2.2414619
H    -3.5234378    2.8742141    1.6381434
C    -0.9672906   -2.0792173   -1.1164820
C    -0.2412537   -2.8973541   -1.9899567
H     0.0122133   -2.5472142   -2.9941455
C     0.1834049   -4.1610989   -1.5796219
H     0.7572084   -4.7887915   -2.2682320
C    -0.1195423   -4.6221507   -0.2986386
H     0.2148696   -5.6139152    0.0208741
C    -0.8416277   -3.8114706    0.5772215
H    -1.0743747   -4.1616385    1.5872064
C    -1.2570461   -2.5435587    0.1741088
H    -1.7998994   -1.8953863    0.8701544
C    -0.6078580    0.1708903   -2.9985056
C     0.2499498    1.2662111   -2.8388466
H     0.3090779    1.7647708   -1.8666448
C     1.0078523    1.7309064   -3.9140344
H     1.6702308    2.5906996   -3.7765991
C     0.9127800    1.1100616   -5.1581460
H     1.5052636    1.4773871   -6.0017506
C     0.0465607    0.0291192   -5.3312162
H    -0.0460445   -0.4503419   -6.3104315
C    -0.7157361   -0.4338169   -4.2610093
H    -1.4182011   -1.2583683   -4.4163889
C    -3.2127808   -0.8125074   -2.3792216
C    -3.8486774   -2.0425548   -2.1885550
H    -3.3905020   -2.8094510   -1.5584234
C    -5.0746966   -2.3030988   -2.8034592
H    -5.5634849   -3.2691621   -2.6453400
C    -5.6693937   -1.3401986   -3.6147095
H    -6.6296736   -1.5457296   -4.0976840
C    -5.0384119   -0.1095544   -3.8071779
H    -5.5043642    0.6551174   -4.4357983
C    -3.8215008    0.1573097   -3.1885998
H    -3.3446466    1.1308711   -3.3307789
O     2.8472141    3.1508410    4.1420942
O     1.7753015    1.1526914    5.2306494
P    -1.6094913   -0.4184793   -1.5770836
S     2.5585405    1.7142758    4.1344964
Cl   -3.9113455    1.4881085   -0.2287320
Pt   -1.6300576    0.9954224    0.1957514
N    -1.5794694    2.2480236    1.8592019
