34
Complex 1a (neutral, singlet, bond energy -19375 kJ mol-1) 
C -2.028352 1.225454 6.327861
H -2.983396 0.289239 3.186798
O 0.867848 5.237163 1.636803
N -1.601497 4.004364 2.296944
C -2.036318 2.758912 2.403551
Pt -1.098750 4.977715 4.114403
C -0.992625 6.941194 3.449621
C -0.560795 5.714399 5.977026
C -2.084239 2.180699 3.726881
N -1.563944 2.982979 4.735440
C -1.544913 2.496864 6.008814
H -2.936098 -0.585566 5.537918
H -1.469976 5.797619 6.603996
C -2.580296 0.893748 3.999686
C -2.554339 0.408911 5.309979
H -1.989410 0.879250 7.360154
H -2.265177 2.155310 1.521228
H -1.126588 3.160628 6.761308
H 0.010057 7.380844 3.590712
H -1.715400 7.525640 4.047701
H -1.275679 7.004397 2.380898
H -0.082665 6.705554 5.925792
H 0.148665 5.007647 6.446297
C -1.425519 4.586859 1.003375
C -2.435654 4.560741 0.025138
C -2.209822 5.122979 -1.236231
C -0.959084 5.706202 -1.521730
C 0.044038 5.748647 -0.548799
C -0.179287 5.202634 0.725121
H -3.409179 4.141188 0.283201
H -3.001948 5.120203 -1.984606
H -0.772523 6.142218 -2.503555
H 1.016028 6.200041 -0.744165
H 0.513575 5.093495 2.607091

33
Complex 1b (neutral, singlet, bond energy -18821 kJ mol-1)
C -2.088970 1.237476 6.337648
H -2.659287 0.162798 3.146665
H 0.706020 5.002283 1.318394
N -1.510799 3.972443 2.305910
C -1.895713 2.708562 2.395455
Pt -1.153919 4.985360 4.116120
C -0.756947 6.878362 3.380391
C -0.798543 5.772982 6.004080
C -2.003492 2.141840 3.720444
N -1.659840 3.010195 4.750850
C -1.709660 2.546209 6.033246
H -2.736875 -0.669354 5.514828
H -1.757129 5.804628 6.559323
C -2.395701 0.817206 3.978374
C -2.438551 0.355488 5.297321
H -2.107980 0.912637 7.377749
H -2.076193 2.099305 1.506001
H -1.433415 3.262358 6.803475
H 0.312178 7.120899 3.532227
H -1.360310 7.628912 3.923247
H -0.999043 6.934971 2.303018
H -0.378200 6.792175 5.979535
H -0.085431 5.115286 6.538114
C -1.378189 4.566275 1.000759
C -2.487708 4.673322 0.148500
C -2.335634 5.284435 -1.105850
C -1.083448 5.776454 -1.504492
C 0.017949 5.672948 -0.637186
C -0.127553 5.077022 0.621037
H -3.463736 4.324120 0.487938
H -3.198687 5.383265 -1.765124
H -0.968367 6.252487 -2.478595
H 0.990273 6.063874 -0.938660

46
Complex G (neutral, singlet, bond energy -25352 kJ mol-1)
C -1.698337 0.962593 6.334282
H -2.319772 -0.031175 3.125284
O 0.925958 5.358002 1.515298
N -1.330785 3.804912 2.266881
C -1.748800 2.558369 2.426180
Pt -1.298996 4.926344 4.204896
C -1.093515 6.860179 3.450974
C -1.337853 5.790059 6.117002
C -1.829436 1.986957 3.748503
N -1.547238 2.822170 4.811346
C -1.452019 2.313053 6.063354
H -2.243952 -0.946556 5.453066
H -2.028348 5.231980 6.770785
C -2.098525 0.618201 3.972073
C -2.044028 0.108928 5.270012
H -1.609918 0.586757 7.352626
H -1.920319 1.910161 1.561850
H -1.155202 3.012973 6.841223
H -0.060016 7.183515 3.635810
H -1.818744 7.531537 3.938445
H -1.297847 6.801998 2.370480
H -1.631518 6.851155 6.081235
H -0.304287 5.702794 6.490743
C -1.247111 4.389980 0.996701
C -2.245597 4.161186 0.017553
C -2.184533 4.784865 -1.223101
C -1.087032 5.643054 -1.517797
C -0.086166 5.861311 -0.588531
C -0.093161 5.224405 0.701169
H -3.111721 3.553695 0.285315
H -2.985878 4.648974 -1.948611
H -1.040119 6.138829 -2.489034
H 0.765009 6.506592 -0.805323
H 1.231107 4.455736 2.690333
O 0.699955 4.841025 4.579749
O 1.329783 3.876518 3.588339
O -3.432743 4.953722 3.624655
C -4.565130 4.977417 4.195408
C -4.720848 5.163530 5.673392
C -5.792165 4.798916 3.347672
H -4.027105 4.499920 6.210478
H -5.751425 4.957217 5.994753
H -4.460774 6.202490 5.946082
H -5.515861 4.787562 2.286727
H -6.517425 5.608118 3.540240
H -6.281673 3.842820 3.613366

45
Complex I (neutral, singlet, bond energy -24747 kJ mol-1)
C -1.903296 1.017001 6.424295
H -2.320618 -0.077981 3.210226
H 0.724870 5.055847 1.313982
N -1.321284 3.779602 2.345606
C -1.686348 2.501218 2.484618
Pt -1.254934 4.898490 4.216955
C -0.915266 6.808520 3.443289
C -1.369630 5.815048 6.100232
C -1.836695 1.954252 3.796844
N -1.642577 2.837983 4.860979
C -1.642266 2.355989 6.131255
H -2.402450 -0.922354 5.561092
H -1.969957 5.181685 6.776635
C -2.145661 0.594778 4.050551
C -2.184786 0.126230 5.359001
H -1.869869 0.669140 7.455625
H -1.823403 1.863661 1.606859
H -1.410177 3.076078 6.913028
H 0.125115 7.078861 3.676113
H -1.625271 7.529322 3.876780
H -1.068972 6.740589 2.354364
H -1.838274 6.808274 6.022442
H -0.342803 5.913732 6.483765
C -1.285582 4.356519 1.037109
C -2.405364 4.287189 0.188186
C -2.351704 4.871296 -1.085545
C -1.186918 5.530472 -1.509411
C -0.077257 5.606112 -0.649733
C -0.119954 5.024372 0.622747
H -3.319432 3.809295 0.543147
H -3.221502 4.819121 -1.741593
H -1.144742 5.983763 -2.500308
H 0.831128 6.115378 -0.974228
H -6.293503 4.393872 2.900391
O 0.749230 4.646281 4.534250
O 1.528753 4.931279 3.370063
O -3.429880 5.320925 3.652782
C -4.569821 4.933811 4.059787
C -4.745448 4.132975 5.317389
C -5.787886 5.307171 3.259777
H -4.072220 3.261621 5.301662
H -5.783255 3.795553 5.445070
H -4.457786 4.750022 6.186100
H -5.497628 5.932828 2.406667
H -6.505966 5.851254 3.896933

45
Complex H (neutral, singlet, bond energy -24984 kJ mol-1)
C -1.830318 1.148630 6.367523
H -2.658443 0.054428 3.236849
O 0.877587 5.320687 1.629009
N -1.424880 3.784657 2.182223
C -1.915770 2.565382 2.395222
Pt -1.439521 5.004259 4.043530
C -1.304629 6.905661 3.193780
C -1.499987 6.029019 5.860124
C -2.020602 2.067081 3.741564
N -1.661839 2.934854 4.760043
C -1.524506 2.469199 6.024221
H -2.533712 -0.759697 5.597878
H -1.573916 5.299623 6.683697
C -2.363188 0.727005 4.042459
C -2.280819 0.273145 5.358064
H -1.702544 0.808292 7.394118
H -2.088697 1.875855 1.564680
H -1.148373 3.181449 6.755348
H -0.282556 7.276955 3.346233
H -2.045349 7.566781 3.669315
H -1.528368 6.790754 2.121310
H -2.344126 6.735403 5.892288
H -0.539788 6.559179 5.932130
C -1.204927 4.295049 0.906281
C -2.063563 3.987616 -0.181534
C -1.846351 4.535816 -1.437872
C -0.727142 5.398120 -1.644604
C 0.136772 5.700049 -0.611435
C -0.021938 5.136227 0.709837
H -2.951783 3.380153 0.002338
H -2.543209 4.339312 -2.252346
H -0.563430 5.832517 -2.632573
H 0.997289 6.353539 -0.756803
H 0.876865 5.032931 3.343570
O 0.551973 4.956464 4.314998
H -6.576957 4.199360 3.717384
O -3.558747 5.122701 3.652217
C -4.614648 4.846293 4.312915
C -4.583091 4.264690 5.693909
C -5.940394 5.097222 3.652977
H -3.749354 4.682393 6.273289
H -4.422571 3.171982 5.620071
H -5.532546 4.436084 6.222075
H -5.786054 5.380819 2.604542
H -6.465665 5.914606 4.178124

45
Complex J (neutral, singlet, bond energy -24999 kJ mol-1)
C -1.978880 1.347330 6.684618
H -2.142407 -0.138713 3.610311
O -3.371453 2.811093 0.531197
N -1.268651 3.597330 2.295011
C -1.620880 2.349780 2.597835
Pt -1.161750 4.942984 4.078599
C -0.699608 6.762480 3.174415
C -1.128667 5.971721 5.899162
C -1.743613 1.959869 3.977809
N -1.600678 2.955070 4.928635
C -1.703470 2.646255 6.246346
H -2.361842 -0.693766 6.042081
H -0.493273 5.385413 6.578832
C -2.027014 0.632387 4.371797
C -2.143816 0.326632 5.727084
H -2.059267 1.140036 7.750690
H -1.811934 1.615744 1.817178
H -1.559283 3.467453 6.944396
H 0.396319 6.843849 3.174347
H -1.160404 7.583401 3.742960
H -1.115787 6.729979 2.155789
H -2.168103 6.051213 6.254423
H -0.685762 6.969087 5.773862
C -1.309905 4.032211 0.963420
C -0.314220 4.916739 0.492101
C -0.355325 5.400122 -0.809852
C -1.444684 5.043508 -1.654382
C -2.449906 4.199821 -1.209352
C -2.427739 3.618307 0.106425
H 0.522197 5.144433 1.151564
H 0.444978 6.037156 -1.185131
H -1.475965 5.424450 -2.676952
H -3.274810 3.906231 -1.858865
H 0.982231 3.683550 4.125982
O 0.836918 4.655020 4.334935
H -6.241782 5.970875 3.850351
O -3.192437 5.628665 3.785719
C -4.314227 5.154553 3.391479
C -4.574335 3.714156 3.161007
C -5.417637 6.144355 3.136680
H -5.639064 3.512368 2.988207
H -4.206208 3.104876 4.003025
H -4.000733 3.367027 2.251554
H -5.816287 5.995904 2.119817
H -5.040933 7.168544 3.248067

45
Complex K (neutral, singlet, bond energy -24990 kJ mol-1)
C -0.561552 1.564307 5.809334
H -2.751119 0.341286 3.489261
O -2.911566 5.717487 0.012163
N -2.569421 4.233950 2.144422
C -3.201759 3.036120 2.757750
Pt -1.790148 5.377597 3.854520
C -1.864778 7.254705 2.952492
C -1.244208 6.367388 5.625433
C -2.348020 2.433351 3.869969
N -1.643865 3.340205 4.609493
C -0.754014 2.925301 5.547204
H -1.159643 -0.446877 5.260093
H -0.162779 6.563614 5.576732
C -2.196018 1.058693 4.095447
C -1.297929 0.619748 5.080179
H 0.165507 1.255729 6.559701
H -3.345401 2.254566 1.989239
H -0.188654 3.706383 6.049114
H -1.102565 7.918793 3.388640
H -2.868627 7.672154 3.140057
H -1.707670 7.134499 1.868384
H -1.490296 5.703364 6.473498
H -1.814853 7.304515 5.720155
C -1.646276 3.973727 1.076589
C -0.594763 3.045411 1.057330
C 0.235598 2.943009 -0.076370
C 0.025364 3.784467 -1.183114
C -1.016373 4.728930 -1.173258
C -1.839766 4.810273 -0.049943
H -0.394413 2.437372 1.940882
H 1.056036 2.224847 -0.083908
H 0.675296 3.711395 -2.055717
H -1.210291 5.385237 -2.021500
H 0.382319 5.762646 2.657523
O 0.173741 5.165513 3.434520
H -6.357381 4.363217 5.496722
O -3.864552 5.509127 4.381820
C -4.784592 4.680366 4.082334
C -4.617786 3.420788 3.262126
C -6.170129 4.976925 4.596834
H -5.253159 3.559981 2.366568
H -5.065608 2.587309 3.839830
H -3.329218 5.481647 0.926029
H -6.938560 4.726486 3.851313
H -6.239225 6.035474 4.878029

45
Complex L (neutral, singlet, bond energy -24996 kJ mol-1)
C -0.496766 1.480945 5.765346
H -2.813033 0.143345 3.639712
O -1.605313 2.894928 -0.156312
N -2.552450 3.887931 2.065882
C -3.266153 2.771805 2.755061
Pt -1.870237 5.220016 3.650374
C -2.137088 7.057088 2.713543
C -1.172761 6.298363 5.312854
C -2.343778 2.245310 3.841514
N -1.584570 3.189112 4.472360
C -0.664082 2.821025 5.400776
H -1.169952 -0.549924 5.404346
H -0.097827 6.470706 5.152837
C -2.214989 0.888959 4.165129
C -1.287682 0.502386 5.144994
H 0.249932 1.210269 6.511148
H -3.457677 1.945937 2.042472
H -0.061467 3.624425 5.818402
H -1.193452 7.612805 2.808276
H -2.967473 7.588594 3.204560
H -2.363513 6.863174 1.652395
H -1.351622 5.690087 6.217545
H -1.710460 7.254831 5.406437
C -3.230569 4.320633 0.865759
C -4.285277 5.238189 0.761660
C -4.810743 5.573574 -0.502209
C -4.273008 4.989460 -1.663215
C -3.200483 4.085889 -1.582150
C -2.690319 3.763196 -0.322458
H -4.667950 5.728408 1.659055
H -5.622333 6.297411 -0.579829
H -4.678146 5.251542 -2.641311
H -2.751591 3.643172 -2.470802
H 0.022736 4.698572 2.168401
O 0.045946 5.242575 3.012412
H -6.036138 3.785672 5.887963
O -3.844414 5.212894 4.441531
C -4.756915 4.332819 4.265702
C -4.667531 3.160540 3.322280
C -6.032693 4.500365 5.044703
H -5.308127 3.398428 2.446433
H -5.139586 2.287951 3.816096
H -1.445941 2.985585 0.872718
H -6.912704 4.285932 4.419646
H -6.087775 5.519241 5.448989

45
Complex M (neutral, singlet, bond energy -25060 kJ mol-1)
C -0.217996 1.550243 5.605394
H -2.543274 0.017184 3.624462
O -5.633916 4.252663 1.368588
N -2.671154 3.726875 1.991805
C -3.296012 2.594154 2.801253
Pt -2.028751 5.169459 3.602864
C -2.652480 6.950287 2.747651
C -1.238093 6.254257 5.191490
C -2.208618 2.148614 3.771437
N -1.489610 3.159925 4.349940
C -0.504914 2.869283 5.239061
H -0.751567 -0.529837 5.294676
H -0.144225 6.284923 5.065257
C -1.960519 0.809196 4.095813
C -0.959585 0.507098 5.030126
H 0.578023 1.346795 6.320796
H -3.543253 1.759562 2.124830
H 0.048138 3.718633 5.632590
H -3.504836 7.315167 3.341250
H -2.969879 6.725208 1.714482
H -1.841754 7.697326 2.745392
H -1.530815 5.722686 6.111061
H -1.653838 7.272495 5.208688
C -3.227524 4.145195 0.703735
C -2.288783 4.367641 -0.325346
C -2.679873 4.837432 -1.582779
C -4.041271 5.089163 -1.828589
C -4.978967 4.877372 -0.817796
C -4.592970 4.414965 0.454992
H -1.233275 4.187943 -0.114486
H -1.932371 4.999106 -2.358718
H -4.369736 5.447349 -2.804253
H -6.040918 5.064666 -0.970445
H -0.082667 6.072941 2.230159
O -0.282711 5.143707 2.537586
H -5.581364 3.877992 6.434227
O -3.816312 5.042958 4.704243
C -4.654571 4.014668 4.509443
C -4.546122 2.989093 3.574886
C -5.880928 4.100931 5.396787
H -5.301529 3.898180 2.290154
H -5.294363 2.195222 3.637031
H -1.673698 3.497616 1.809212
H -6.661829 3.394610 5.086450
H -6.276266 5.126882 5.368870


45
Complex 2 (neutral, singlet, bond energy -25102 kJ mol-1)
C -0.219523818900 1.559010629000 5.621977173000
H -2.533625611000 0.012927653580 3.638069691000
O -1.105554705000 4.236898610000 -0.609268050700
N -2.665818252000 3.716245930000 1.991753752000
C -3.290305667000 2.584751896000 2.802325769000
Pt -2.028502478000 5.166319520000 3.596996582000
C -2.649238633000 6.942341751000 2.729522588000
C -1.247726010000 6.263053311000 5.182513456000
C -2.204730485000 2.146059235000 3.778393979000
N -1.490287608000 3.160708134000 4.355777985000
C -0.508468857400 2.876041027000 5.249791222000
H -0.745948899600 -0.523549332000 5.315823761000
H -0.153457030100 6.297832209000 5.060118362000
C -1.955029856000 0.808213404300 4.109023932000
C -0.955708318800 0.511905763200 5.046815804000
H 0.574398235800 1.360071487000 6.340965427000
H -3.532329545000 1.746659504000 2.128308152000
H 0.041870238470 3.727825076000 5.641878719000
H -3.502724926000 7.311045954000 3.319220190000
H -2.965397702000 6.711862301000 1.697132758000
H -1.837926181000 7.688782121000 2.724285550000
H -1.541264278000 5.735458263000 6.104177909000
H -1.667543657000 7.279821243000 5.193026925000
C -3.227588544000 4.143592862000 0.710140254400
C -4.631565210000 4.276293155000 0.673245886800
C -5.305170519000 4.603144804000 -0.507282803700
C -4.564878023000 4.809292696000 -1.684868797000
C -3.176345582000 4.678697417000 -1.662016964000
C -2.489721952000 4.340494894000 -0.479929027800
H -5.195363143000 4.092715624000 1.589440172000
H -6.390428379000 4.698967710000 -0.504898319200
H -5.068167624000 5.072872314000 -2.615079045000
H -2.570391332000 4.828913667000 -2.554434678000
H -0.077913168860 6.063837679000 2.227511019000
O -0.275426288300 5.136651971000 2.543123071000
H -5.583911808000 3.892140883000 6.425614179000
O -3.823675084000 5.042416161000 4.687680183000
C -4.656335780000 4.009862231000 4.499613128000
C -4.543606644000 2.979922198000 3.569499278000
C -5.884332278000 4.095662128000 5.384324749000
H -0.603971926900 4.355668168000 0.297888310200
H -5.282627249000 2.178356023000 3.645403495000
H -1.670248713000 3.482528046000 1.805249828000
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