128
Int-s8-5b
Ru       -0.422433   -0.485841    0.214946
P       -1.060891    1.563607   -0.803740
P        0.444951   -2.326595    1.576046
C        1.433669   -1.226369   -2.586343
C        0.321891   -1.744448   -3.301172
C        0.491799   -1.982269   -4.705816
C        1.728636   -1.728119   -5.325121
C        2.808511   -1.228974   -4.577557
C        2.658650   -0.966382   -3.207880
H        3.495225   -0.572476   -2.622680
C       -0.906943   -2.043227   -2.542139
O       -1.072394   -1.608606   -1.357615
C       -2.011326   -2.929146   -3.077215
H       -1.610216   -3.856969   -3.517664
H       -2.575821   -2.424057   -3.879113
H       -2.697108   -3.167663   -2.250567
O       -0.602618   -2.438001   -5.404770
C        0.306669    2.888809   -1.010469
H       -0.170361    3.744716   -1.529637
C        1.453465    2.350116   -1.894485
H        1.894697    1.474830   -1.380154
H        1.072239    1.976452   -2.862024
C        2.540244    3.417989   -2.136790
H        2.109086    4.254956   -2.722968
C        3.097116    3.963507   -0.809445
H        3.838971    4.761462   -0.998272
H        3.634716    3.151029   -0.280948
C        1.961862    4.483534    0.090819
H        1.497880    5.370948   -0.385818
H        2.364550    4.825036    1.062131
C        0.879933    3.407498    0.327747
H        0.083142    3.826900    0.966109
H        1.315820    2.561014    0.889300
C       -2.332282    2.496030    0.281841
H       -1.708298    2.728770    1.168926
C       -2.899671    3.830594   -0.249195
H       -2.091432    4.498746   -0.598368
H       -3.550950    3.635566   -1.123581
C       -3.732624    4.544699    0.839567
H       -3.062217    4.832173    1.673946
H       -4.153432    5.484832    0.436514
C       -4.855094    3.639040    1.380609
H       -5.409328    4.155838    2.185777
H       -5.586853    3.446048    0.569976
C       -4.294505    2.295277    1.885480
H       -5.117153    1.639860    2.226878
H       -3.647969    2.475610    2.766977
C       -3.469472    1.580742    0.795198
H       -4.141193    1.304438   -0.039437
H       -3.034638    0.638131    1.175644
C       -0.374989   -2.259261    3.303186
H       -0.133649   -1.237161    3.652559
C       -1.914086   -2.334295    3.169616
H       -2.251205   -1.594688    2.419571
H       -2.210122   -3.332589    2.785231
C       -2.605041   -2.097788    4.528865
H       -2.407449   -1.057462    4.854065
H       -3.701225   -2.190345    4.415960
C       -2.092104   -3.072703    5.605774
H       -2.565417   -2.856289    6.581283
C       -0.558286   -3.007968    5.728873
H       -0.263772   -2.007944    6.104518
C        0.129246   -3.257548    4.367455
H        1.226300   -3.190622    4.486322
H       -0.095076   -4.293725    4.045893
H       -0.197893   -3.742448    6.473144
H       -2.390332   -4.105765    5.334301
C        0.245890   -4.212157    1.166989
C       -0.060115   -4.473027   -0.322557
C        1.376306   -5.147770    1.658568
H       -0.671588   -4.473078    1.734422
C       -0.376005   -5.959516   -0.593772
H        0.804476   -4.159563   -0.941316
H       -0.910748   -3.846779   -0.628977
C        1.035150   -6.631284    1.396514
H        2.316747   -4.905404    1.127190
H        1.574510   -5.001929    2.733863
C        0.742934   -6.888658   -0.092078
H       -0.553983   -6.114903   -1.674222
H       -1.322354   -6.225095   -0.080309
H        1.865773   -7.271871    1.746727
H        0.147006   -6.912905    1.997284
H        0.471946   -7.947864   -0.256499
H        1.664041   -6.703820   -0.680681
C        2.309039   -2.173250    1.985040
C        3.148494   -2.165374    0.687336
C        2.654542   -0.930205    2.835205
H        2.579480   -3.072268    2.572280
C        4.660684   -2.115859    0.989497
H        2.855051   -1.273435    0.099499
H        2.916251   -3.043506    0.056881
C        4.165255   -0.877277    3.150252
H        2.359169   -0.018380    2.284348
H        2.080667   -0.922270    3.778284
C        5.016893   -0.901952    1.867479
H        5.234193   -2.092065    0.044066
H        4.960099   -3.046184    1.513286
H        4.390228    0.027148    3.744967
H        4.437950   -1.745351    3.784247
H        6.094055   -0.907435    2.117231
H        4.830953    0.027241    1.292582
C       -1.763777    1.446296   -2.588240
C       -3.165610    0.792167   -2.613271
C       -1.760093    2.731926   -3.451086
H       -1.059881    0.730480   -3.061473
C       -3.625857    0.496963   -4.056579
H       -3.896839    1.481657   -2.149575
H       -3.168459   -0.129185   -2.004827
C       -2.229497    2.437948   -4.893603
H       -2.430199    3.488384   -3.001875
H       -0.754310    3.183613   -3.487223
C       -3.615776    1.770292   -4.921540
H       -4.634158    0.042799   -4.044936
H       -2.945867   -0.251243   -4.510992
H       -2.237748    3.375018   -5.480865
H       -1.493397    1.768116   -5.382181
H       -3.911839    1.536888   -5.961006
H       -4.371527    2.481315   -4.531565
H        3.766694   -1.050522   -5.077235
H        1.857081   -1.910464   -6.394156
C       -0.458432   -2.674929   -6.810993
H       -1.440874   -3.032133   -7.150260
H       -0.196858   -1.746513   -7.351161
H        0.305089   -3.448341   -7.013575
H        3.353528    2.992039   -2.753490
H        1.288940   -1.020117   -1.508578
N       -0.216998    0.506355    1.743884
N       -0.158026    1.117585    2.729399

128
TS-s8-5b
Ru       -0.837027    0.522501   -0.035031
H        0.285934   -0.323713   -1.012385
P       -1.273643    2.659505   -1.165280
P       -0.054927   -1.252068    1.367093
C       -0.448187   -0.421995   -2.032069
C       -1.480089   -1.402267   -2.332402
C       -1.446402   -2.078740   -3.600674
C       -0.509401   -1.729647   -4.581342
C        0.432027   -0.711392   -4.314271
C        0.471338   -0.088682   -3.066548
H        1.269342    0.626753   -2.841673
C       -2.570266   -1.506020   -1.376737
O       -2.681024   -0.565627   -0.507194
C       -3.598789   -2.617195   -1.325784
H       -3.143603   -3.619719   -1.384716
H       -4.295283   -2.542807   -2.178990
H       -4.172029   -2.515034   -0.391782
O       -2.405976   -3.048288   -3.804699
N       -1.016442    1.521128    1.552643
N       -1.220171    2.171809    2.488667
C        0.165775    3.920177   -1.139524
H       -0.205413    4.830046   -1.653310
C        1.384978    3.377067   -1.919055
H        1.711976    2.437608   -1.428614
H        1.105578    3.113232   -2.955417
C        2.552928    4.385362   -1.936201
H        2.246786    5.289159   -2.500789
C        2.966049    4.793807   -0.510992
H        3.771527    5.550435   -0.543124
H        3.383147    3.910474    0.012702
C        1.757025    5.324245    0.280164
H        1.411008    6.273183   -0.177330
H        2.050037    5.566626    1.318195
C        0.593261    4.310221    0.293443
H       -0.254565    4.733669    0.859293
H        0.902963    3.394660    0.832931
C       -2.650632    3.617675   -0.245871
H       -2.153426    3.830484    0.721473
C       -3.097666    4.970917   -0.841876
H       -2.229745    5.611731   -1.081613
H       -3.637366    4.796614   -1.792581
C       -4.040440    5.711645    0.133336
H       -3.477752    5.969511    1.052672
H       -4.367565    6.668861   -0.313864
C       -5.258405    4.846671    0.508858
H       -5.894611    5.378010    1.240543
H       -5.882551    4.689935   -0.394203
C       -4.821486    3.477871    1.065045
H       -5.706120    2.850247    1.279965
H       -4.295847    3.623109    2.029509
C       -3.880785    2.740140    0.089300
H       -4.436908    2.501492   -0.836575
H       -3.557588    1.775369    0.514676
C       -1.116144   -1.376901    2.959127
H       -1.140758   -0.311269    3.260096
C       -2.578565   -1.767811    2.635990
H       -2.944010   -1.185153    1.772704
H       -2.626600   -2.835819    2.342241
C       -3.487059   -1.545412    3.864240
H       -3.535143   -0.459822    4.080026
H       -4.519519   -1.865268    3.630656
C       -2.963484   -2.287230    5.108611
H       -3.602243   -2.070518    5.984569
C       -1.499382   -1.912655    5.407612
H       -1.444884   -0.841091    5.685337
C       -0.590512   -2.167738    4.183878
H        0.449652   -1.890323    4.427448
H       -0.580341   -3.251294    3.976043
H       -1.124132   -2.482784    6.277774
H       -3.028552   -3.380736    4.935856
C       -0.051714   -3.015748    0.584362
C        1.058588   -3.236703   -0.472736
C       -0.077102   -4.221730    1.553338
H       -1.018935   -3.005475    0.041278
C        0.847104   -4.554548   -1.247399
H        2.037657   -3.292606    0.040721
H        1.108931   -2.393845   -1.181434
C       -0.252762   -5.558376    0.796356
H        0.863459   -4.250352    2.138678
H       -0.900662   -4.122535    2.276493
C        0.812670   -5.760797   -0.293481
H        1.648588   -4.675415   -1.999180
H       -0.106035   -4.495651   -1.808939
H       -0.236924   -6.395814    1.518320
H       -1.256972   -5.570159    0.326983
H        0.621702   -6.696291   -0.850851
H        1.807149   -5.875661    0.182719
C        1.712337   -0.965731    2.056728
C        2.744330   -0.639106    0.948535
C        1.737798    0.186834    3.093527
H        2.004427   -1.912453    2.558447
C        4.162410   -0.446228    1.527718
H        2.410879    0.287938    0.441384
H        2.770918   -1.420895    0.174332
C        3.146129    0.377117    3.695402
H        1.425726    1.117632    2.584315
H        1.013581    0.022998    3.907717
C        4.195812    0.651481    2.604974
H        4.866988   -0.207354    0.709474
H        4.510356   -1.402134    1.969487
H        3.125645    1.203066    4.429971
H        3.431336   -0.535429    4.257401
H        5.205877    0.732362    3.047398
H        3.978196    1.629964    2.132323
C       -1.729073    2.593856   -3.020082
C       -3.091773    1.896849   -3.242877
C       -1.643707    3.892134   -3.856417
H       -0.954842    1.902210   -3.406708
C       -3.312939    1.584657   -4.737646
H       -3.905657    2.562909   -2.896080
H       -3.151796    0.975578   -2.638512
C       -1.867335    3.583303   -5.354640
H       -2.408529    4.615576   -3.519238
H       -0.664754    4.386955   -3.729713
C       -3.204084    2.857648   -5.598074
H       -4.300401    1.107486   -4.880331
H       -2.554031    0.847800   -5.067034
H       -1.823660    4.520170   -5.940698
H       -1.036504    2.945992   -5.718177
H       -3.318004    2.613205   -6.670438
H       -4.038937    3.540857   -5.342046
H        1.160279   -0.440951   -5.086732
H       -0.503083   -2.229450   -5.551960
C       -2.439256   -3.703896   -5.077452
H       -3.273984   -4.416956   -5.020162
H       -2.623732   -2.983979   -5.896311
H       -1.499468   -4.252333   -5.274623
H        3.412935    3.953425   -2.481054


128
4
Ru       11.436556    6.296132    4.760874
H       12.910159    6.910216    4.842044
P       10.960444    8.358032    3.618724
P       12.373597    4.480025    6.062613
C       11.790288    5.349770    2.976139
C       10.714024    4.505194    2.494137
C       10.832750    3.798920    1.250168
C       11.988187    3.933252    0.468492
C       13.031017    4.766654    0.925677
C       12.938507    5.450575    2.141557
H       13.776002    6.076850    2.465408
C        9.541745    4.480460    3.359355
O        9.572203    5.212661    4.405498
C        8.283519    3.676494    3.127729
H        8.506323    2.598953    3.053093
H        7.806411    3.955204    2.173024
H        7.588408    3.861241    3.960335
O        9.770065    3.004093    0.873662
N       10.884687    7.174868    6.392335
N       10.501334    7.702545    7.337027
C       12.345377    9.663490    3.791885
H       11.981634   10.560996    3.251702
C       13.660911    9.195191    3.127824
H       13.996599    8.275911    3.644956
H       13.497099    8.917801    2.070933
C       14.759859   10.274481    3.221783
H       14.451524   11.165636    2.638151
C       15.017058   10.689337    4.681738
H       15.775577   11.492378    4.728924
H       15.436900    9.825401    5.234839
C       13.712499   11.138944    5.363810
H       13.355564   12.072917    4.884285
H       13.895717   11.383846    6.426254
C       12.611409   10.061557    5.261576
H       11.691270   10.435269    5.744251
H       12.918081    9.158150    5.821729
C        9.467892    9.284446    4.378773
H        9.848794    9.493210    5.399064
C        9.070706   10.639989    3.751790
H        9.949801   11.297087    3.623695
H        8.649656   10.471500    2.741708
C        8.009950   11.354884    4.619154
H        8.459999   11.611585    5.598947
H        7.720612   12.311934    4.146369
C        6.771118   10.468274    4.846455
H        6.048129   10.982108    5.506460
H        6.255393   10.312076    3.877306
C        7.164428    9.100029    5.435292
H        6.271521    8.456993    5.544225
H        7.575746    9.242314    6.454259
C        8.219803    8.387847    4.563310
H        7.773276    8.159291    3.577245
H        8.504497    7.420421    5.008723
C       11.503466    4.393923    7.770429
H       11.549716    5.458478    8.070552
C        9.998685    4.056120    7.629593
H        9.549675    4.650967    6.815785
H        9.874229    2.991951    7.346633
C        9.252972    4.312076    8.956788
H        9.268920    5.398912    9.169936
H        8.189589    4.028022    8.850198
C        9.897025    3.552692   10.132095
H        9.375154    3.790261   11.077360
C       11.397549    3.879761   10.252335
H       11.517975    4.949707   10.515699
C       12.146651    3.593333    8.931086
H       13.214899    3.846344    9.047976
H       12.106100    2.508752    8.733662
H       11.855611    3.299938   11.075213
H        9.776338    2.461837    9.972788
C       12.198303    2.710257    5.314175
C       13.187122    2.414216    4.160943
C       12.194149    1.512262    6.293204
H       11.185380    2.779550    4.865425
C       12.818544    1.110961    3.421421
H       14.202993    2.291572    4.584349
H       13.226469    3.253230    3.449122
C       11.857692    0.187609    5.569692
H       13.187170    1.424384    6.777507
H       11.458716    1.662732    7.097645
C       12.796197   -0.088811    4.383592
H       13.534637    0.936929    2.597338
H       11.821858    1.230784    2.952562
H       11.888548   -0.646848    6.294739
H       10.813705    0.241290    5.200498
H       12.490294   -1.011254    3.856153
H       13.822224   -0.268955    4.762909
C       14.205782    4.712201    6.564474
C       15.150760    4.928441    5.357549
C       14.354849    5.915944    7.530421
H       14.502688    3.783098    7.094347
C       16.617053    5.109549    5.804773
H       14.809502    5.832470    4.817935
H       15.086271    4.096018    4.641316
C       15.816547    6.106896    7.988204
H       14.008174    6.824084    7.000050
H       13.710167    5.806849    8.418291
C       16.771026    6.277304    6.793853
H       17.258022    5.266428    4.917383
H       16.972508    4.175199    6.284973
H       15.881514    6.978998    8.664785
H       16.130324    5.225301    8.583233
H       17.817515    6.359620    7.141161
H       16.534772    7.226986    6.273510
C       10.714043    8.292655    1.718811
C        9.364320    7.645855    1.327677
C       10.922843    9.593272    0.905494
H       11.511532    7.580018    1.425931
C        9.309667    7.344078   -0.184786
H        8.539106    8.338892    1.581955
H        9.197304    6.721833    1.905035
C       10.872135    9.300380   -0.611335
H       10.135618   10.328024    1.157879
H       11.887388   10.070646    1.147199
C        9.556039    8.614130   -1.020060
H        8.331776    6.896978   -0.443741
H       10.079822    6.585000   -0.425962
H       11.010605   10.239782   -1.178209
H       11.724005    8.643572   -0.878576
H        9.565885    8.373913   -2.099295
H        8.715286    9.319688   -0.863532
H       13.931948    4.866652    0.307363
H       12.091890    3.405368   -0.481444
C        9.860782    2.309580   -0.376208
H        8.917064    1.754401   -0.474745
H        9.964833    3.014785   -1.221347
H       10.708705    1.600086   -0.382675
H       15.690807    9.902574    2.755002

128
TS-s8-6b
Ru       -0.004895    0.229256    0.008115
P        0.182925    0.101385    2.383838
P        1.204339    0.140291   -2.052401
C       -2.873658   -0.134612   -0.066817
C       -2.935112   -1.554115    0.067081
C       -4.188847   -2.121952    0.486324
C       -5.286594   -1.296978    0.767932
C       -5.177628    0.104069    0.636883
C       -3.976808    0.685332    0.221886
H       -3.893840    1.769388    0.096446
C       -1.724026   -2.322826   -0.201416
O       -0.578118   -1.739524   -0.233609
O       -4.235673   -3.491447    0.627718
C       -0.278843    1.631666    3.440545
H       -0.314888    1.274906    4.489328
C       -1.689813    2.135177    3.055479
H       -1.674657    2.462532    1.999800
H       -2.427162    1.313440    3.111883
C       -2.135772    3.308355    3.953346
H       -2.249135    2.950242    4.997051
C       -1.114106    4.459690    3.920577
H       -1.427802    5.274148    4.599587
H       -1.083573    4.889034    2.900156
C        0.291829    3.958254    4.298476
H        0.286280    3.621102    5.355310
H        1.025617    4.782915    4.236370
C        0.746474    2.790750    3.394146
H        1.741808    2.445741    3.725900
H        0.859765    3.155752    2.358962
C        1.994020   -0.192126    2.939211
H        2.451513    0.769593    2.625831
C        2.250961   -0.365033    4.453454
H        1.755276    0.431483    5.037067
H        1.815746   -1.323899    4.795768
C        3.766337   -0.367156    4.757760
H        4.182728    0.631027    4.514666
H        3.934023   -0.520716    5.840069
C        4.510687   -1.438935    3.939338
H        5.596657   -1.390154    4.141226
H        4.175372   -2.443470    4.267747
C        4.232442   -1.283656    2.431332
H        4.736179   -2.088127    1.863606
H        4.668517   -0.327916    2.077035
C        2.719346   -1.292047    2.131903
H        2.311523   -2.286510    2.389622
H        2.520490   -1.133142    1.055962
C        1.799892   -1.661345   -2.444391
H        1.887246   -2.084921   -1.424320
C        0.722364   -2.488215   -3.185879
H       -0.255828   -2.376841   -2.688868
H        0.606179   -2.106592   -4.219088
C        1.112479   -3.979758   -3.262401
H        1.157442   -4.397247   -2.236365
H        0.329809   -4.546562   -3.800051
C        2.480016   -4.169062   -3.942643
H        2.765460   -5.237086   -3.951454
C        3.560776   -3.328606   -3.240475
H        3.716892   -3.720007   -2.215122
C        3.165638   -1.837182   -3.151556
H        3.963594   -1.287624   -2.624938
H        3.117341   -1.417964   -4.175662
H        4.529969   -3.427106   -3.763705
H        2.404833   -3.854735   -5.003049
C        0.245688    0.633424   -3.644397
C       -0.645337    1.880036   -3.430755
C        1.057788    0.744568   -4.955130
H       -0.448637   -0.225151   -3.751568
C       -1.566942    2.116306   -4.645028
H       -0.020619    2.778414   -3.272434
H       -1.239853    1.752164   -2.508498
C        0.131817    0.997254   -6.166632
H        1.783301    1.576747   -4.878802
H        1.651096   -0.171177   -5.127751
C       -0.761212    2.233421   -5.952941
H       -2.175844    3.024957   -4.484117
H       -2.279388    1.270870   -4.731699
H        0.736680    1.109079   -7.085813
H       -0.511357    0.107401   -6.320800
H       -1.438818    2.370731   -6.815746
H       -0.123757    3.139233   -5.906887
C        2.836506    1.141682   -2.142384
C        2.669923    2.669566   -2.321276
C        3.705194    0.852900   -0.896251
H        3.363267    0.757767   -3.039041
C        4.044602    3.367609   -2.418219
H        2.108040    3.090218   -1.468937
H        2.084167    2.897112   -3.227643
C        5.075505    1.557771   -0.974998
H        3.147739    1.196250   -0.003500
H        3.851485   -0.234219   -0.760093
C        4.918919    3.074292   -1.186077
H        3.899071    4.456985   -2.538110
H        4.571004    3.018142   -3.329841
H        5.655817    1.351717   -0.056260
H        5.659779    1.131190   -1.815649
H        5.909124    3.555444   -1.289287
H        4.442213    3.519164   -0.290148
C       -0.899258   -1.278512    3.200967
C       -0.302086   -2.693035    3.006272
C       -1.327957   -1.091101    4.676403
H       -1.816527   -1.223868    2.579904
C       -1.302245   -3.789968    3.429459
H        0.606742   -2.794052    3.629999
H        0.012930   -2.840454    1.959515
C       -2.316803   -2.194793    5.116042
H       -0.437805   -1.118181    5.333993
H       -1.805653   -0.108707    4.830174
C       -1.746412   -3.606246    4.891701
H       -0.848379   -4.788403    3.285130
H       -2.191415   -3.746252    2.769400
H       -2.588055   -2.049903    6.178399
H       -3.254472   -2.085205    4.535058
H       -2.491772   -4.373332    5.172367
H       -0.873729   -3.757864    5.558348
H       -6.052662    0.727398    0.851336
H       -6.232809   -1.730214    1.098454
C       -5.469619   -4.084052    1.051252
H       -5.280221   -5.166278    1.083116
H       -5.762039   -3.730704    2.057258
H       -6.284722   -3.872606    0.334921
H       -3.132665    3.666015    3.635341
H       -1.952605    0.320377   -0.514584
N        0.187159    2.059041    0.036367
N        0.158632    3.217435    0.005802
C       -1.714218   -3.809244   -0.478848
H       -1.885357   -4.385237    0.447188
H       -2.511721   -4.102796   -1.180446
H       -0.731237   -4.084025   -0.889044

128
Int-s8-6b
Ru       -0.689464   -0.708511   -0.027632
P       -1.553873    1.490684   -0.446903
P       -0.706170   -1.469832    2.318820
C       -0.491752   -1.480710   -1.995854
C       -1.749305   -2.046188   -2.498386
C       -1.869980   -2.403014   -3.888112
C       -0.820893   -2.165874   -4.771865
C        0.392230   -1.596594   -4.284999
C        0.570879   -1.288834   -2.948167
H        1.530192   -0.893841   -2.598391
C       -2.753194   -2.171822   -1.499000
O       -2.489022   -1.663963   -0.324622
C       -4.083044   -2.873428   -1.628004
H       -3.958227   -3.908115   -1.987859
H       -4.732121   -2.364857   -2.360550
H       -4.579923   -2.879633   -0.645851
O       -3.074993   -2.955093   -4.270810
C       -0.258111    2.818271   -0.920194
H       -0.856071    3.681182   -1.277425
C        0.651594    2.366113   -2.086762
H        1.261324    1.506820   -1.764053
H        0.051249    2.010292   -2.942304
C        1.587177    3.510126   -2.532650
H        0.982216    4.344970   -2.942131
C        2.437450    4.026587   -1.357200
H        3.075694    4.869258   -1.681479
H        3.119161    3.220455   -1.022710
C        1.545360    4.455273   -0.177616
H        0.941203    5.335126   -0.479197
H        2.165392    4.780076    0.678279
C        0.595775    3.320660    0.268356
H       -0.048703    3.691171    1.085511
H        1.190597    2.486177    0.680227
C       -2.553164    2.468496    0.882868
H       -1.765328    2.653410    1.641335
C       -3.129078    3.843077    0.470148
H       -2.358127    4.473751   -0.006953
H       -3.929461    3.699099   -0.280292
C       -3.722111    4.586281    1.688497
H       -2.906049    4.821891    2.400775
H       -4.146324    5.555629    1.366977
C       -4.790912    3.739741    2.403484
H       -5.174263    4.273236    3.292625
H       -5.655914    3.598144    1.724683
C       -4.228618    2.361869    2.800907
H       -5.016581    1.745098    3.271967
H       -3.439071    2.502370    3.566222
C       -3.634928    1.620105    1.584896
H       -4.452572    1.384635    0.880327
H       -3.197239    0.653910    1.888659
C       -2.463080   -1.970549    2.971285
H       -3.101881   -1.220347    2.466346
C       -2.921625   -3.351573    2.442993
H       -2.734130   -3.421039    1.358727
H       -2.337363   -4.153191    2.935607
C       -4.418121   -3.589605    2.737886
H       -5.019519   -2.844223    2.179968
H       -4.720987   -4.584520    2.361986
C       -4.722449   -3.468047    4.242019
H       -5.804086   -3.595905    4.431956
C       -4.236278   -2.116841    4.795809
H       -4.833272   -1.301049    4.340917
C       -2.741056   -1.871955    4.490419
H       -2.449632   -0.886429    4.891197
H       -2.137424   -2.622704    5.036352
H       -4.409209   -2.059859    5.886599
H       -4.209481   -4.288456    4.783147
C        0.249719   -3.140085    2.453653
C        1.576365   -3.178568    1.659066
C        0.450038   -3.698916    3.881514
H       -0.442409   -3.822391    1.919644
C        2.164677   -4.604815    1.630519
H        2.319233   -2.492590    2.106183
H        1.400552   -2.818543    0.630225
C        1.053091   -5.121435    3.851431
H        1.127981   -3.035615    4.452428
H       -0.505944   -3.717035    4.433380
C        2.366739   -5.165782    3.050296
H        3.120510   -4.603931    1.074996
H        1.476403   -5.270711    1.071304
H        1.214460   -5.482584    4.884237
H        0.321469   -5.813549    3.387890
H        2.757175   -6.199315    3.008512
H        3.133794   -4.560993    3.574618
C        0.008050   -0.431788    3.765247
C        1.542308   -0.241355    3.705922
C       -0.676294    0.950509    3.828205
H       -0.231386   -0.990275    4.692123
C        2.050094    0.586182    4.907222
H        1.816807    0.270490    2.765419
H        2.059313   -1.214873    3.693406
C       -0.178226    1.788799    5.023902
H       -0.455708    1.482941    2.882936
H       -1.775355    0.848409    3.873513
C        1.351716    1.954766    4.994707
H        3.145510    0.715458    4.832966
H        1.862961    0.021538    5.843068
H       -0.675454    2.776776    5.023256
H       -0.474631    1.290039    5.968675
H        1.698465    2.511395    5.884801
H        1.634143    2.562625    4.112234
C       -2.665664    1.469828   -2.030707
C       -4.104151    0.968691   -1.754177
C       -2.734933    2.749936   -2.901373
H       -2.155893    0.686904   -2.627256
C       -4.853562    0.673671   -3.071192
H       -4.663125    1.751666   -1.205948
H       -4.091509    0.075940   -1.108132
C       -3.487263    2.473322   -4.223355
H       -3.257871    3.554532   -2.350833
H       -1.729728    3.133623   -3.140516
C       -4.901055    1.917122   -3.977422
H       -5.877591    0.318470   -2.850096
H       -4.338495   -0.150743   -3.602580
H       -3.535169    3.400049   -4.825081
H       -2.905946    1.741373   -4.818762
H       -5.395516    1.680666   -4.937735
H       -5.519465    2.697518   -3.489820
H        1.203626   -1.413480   -4.999439
H       -0.907792   -2.415014   -5.831021
C       -3.227470   -3.323771   -5.646422
H       -4.238232   -3.747866   -5.729779
H       -3.139187   -2.444168   -6.310856
H       -2.480717   -4.083333   -5.943069
H        2.237857    3.161503   -3.355719
H       -0.086349   -2.103350   -1.000881
N        1.071842   -0.132818    0.132039
N        2.195754    0.125223    0.162625

128
TS-s8-7b
Ru       -0.048798    0.005069    0.029346
P        0.053623    0.007088    2.462183
P        2.154500   -0.000465   -1.086683
C       -2.050664   -0.357630   -0.387985
C       -2.393637   -1.780644   -0.415785
C       -3.760052   -2.196159   -0.590862
C       -4.776039   -1.248720   -0.695944
C       -4.443085    0.133435   -0.656830
C       -3.134132    0.573286   -0.533481
H       -2.917070    1.646276   -0.538969
C       -1.259366   -2.633616   -0.274356
O       -0.110572   -2.059464   -0.068640
C       -1.234540   -4.137660   -0.387380
H       -1.640711   -4.468300   -1.357991
H       -1.863063   -4.606551    0.387470
H       -0.196469   -4.487457   -0.281869
O       -3.984553   -3.556232   -0.629471
C       -0.540492    1.630178    3.286180
H       -0.657393    1.381060    4.360342
C       -1.921758    2.084422    2.758298
H       -1.842555    2.327381    1.686544
H       -2.660929    1.267493    2.831119
C       -2.427283    3.326023    3.523611
H       -2.598508    3.061214    4.587186
C       -1.413637    4.482466    3.444400
H       -1.771896    5.352096    4.025823
H       -1.327011    4.816222    2.391990
C       -0.028830    4.036769    3.948554
H       -0.092682    3.806181    5.031534
H        0.703413    4.858860    3.846256
C        0.482598    2.787723    3.196095
H        1.455840    2.484403    3.621828
H        0.660808    3.046364    2.137137
C        1.664315   -0.304857    3.479447
H        2.251652    0.600071    3.220952
C        1.539518   -0.348857    5.020234
H        0.977913    0.522164    5.401998
H        0.969733   -1.249121    5.319810
C        2.931007   -0.400474    5.690666
H        3.471872    0.542805    5.475116
H        2.817066   -0.451775    6.789473
C        3.762261   -1.590571    5.178022
H        4.766497   -1.587500    5.640259
H        3.274910   -2.535711    5.491494
C        3.874822   -1.564718    3.642037
H        4.433767   -2.448355    3.281542
H        4.462470   -0.675148    3.338646
C        2.485189   -1.510513    2.972908
H        1.951161   -2.452910    3.190150
H        2.580911   -1.452246    1.875181
C        3.037129   -1.727531   -1.032173
H        2.764246   -2.075930   -0.017033
C        2.410888   -2.742193   -2.019591
H        1.311544   -2.716750   -1.940771
H        2.677103   -2.465129   -3.058331
C        2.927538   -4.171215   -1.749312
H        2.593561   -4.491730   -0.742179
H        2.475714   -4.876836   -2.471045
C        4.463862   -4.238314   -1.822553
H        4.821015   -5.256411   -1.581090
C        5.107112   -3.205984   -0.879318
H        4.883740   -3.483216    0.170505
C        4.580205   -1.776903   -1.142037
H        5.058326   -1.081183   -0.432023
H        4.899289   -1.459210   -2.153519
H        6.208336   -3.222777   -0.979405
H        4.786542   -4.030841   -2.862678
C        1.897775    0.246592   -2.982491
C        0.890860    1.360070   -3.355909
C        3.182955    0.367838   -3.834234
H        1.404072   -0.709259   -3.251453
C        0.571051    1.334600   -4.865296
H        1.294059    2.355310   -3.092640
H       -0.034847    1.232069   -2.769356
C        2.861322    0.356650   -5.345726
H        3.707676    1.311107   -3.588062
H        3.887053   -0.450319   -3.603054
C        1.846603    1.451794   -5.719842
H       -0.135643    2.148503   -5.111144
H        0.054377    0.384633   -5.111252
H        3.793814    0.474143   -5.928708
H        2.443895   -0.633713   -5.618004
H        1.600964    1.397335   -6.796486
H        2.306367    2.446570   -5.552195
C        3.577507    1.221556   -0.676806
C        3.253564    2.692320   -1.031538
C        3.964686    1.129179    0.814163
H        4.444445    0.903278   -1.290009
C        4.436109    3.626420   -0.692759
H        2.355961    3.018120   -0.474065
H        3.009539    2.793753   -2.101644
C        5.147452    2.055999    1.164438
H        3.079990    1.414284    1.415607
H        4.207034    0.089773    1.097882
C        4.846714    3.517245    0.786267
H        4.169444    4.669482   -0.943972
H        5.302949    3.361293   -1.331447
H        5.381749    1.974840    2.242391
H        6.052014    1.715558    0.621258
H        5.721764    4.160020    0.994780
H        4.019915    3.893817    1.420851
C       -1.246142   -1.256067    3.138005
C       -0.727635   -2.714744    3.144838
C       -1.930361   -0.957689    4.496332
H       -2.023684   -1.189217    2.350298
C       -1.879434   -3.713260    3.389326
H        0.011743   -2.834270    3.960334
H       -0.205396   -2.948953    2.202807
C       -3.083027   -1.953349    4.760940
H       -1.192200   -1.035841    5.316521
H       -2.333392    0.067559    4.532432
C       -2.605680   -3.415658    4.713516
H       -1.488479   -4.747958    3.386715
H       -2.602264   -3.643728    2.552367
H       -3.550087   -1.730162    5.738273
H       -3.869743   -1.801748    3.995134
H       -3.458512   -4.105236    4.853793
H       -1.910689   -3.599764    5.557477
H       -5.256211    0.865694   -0.730885
H       -5.819066   -1.547363   -0.814761
C       -5.335102   -4.000715   -0.806086
H       -5.286755   -5.098866   -0.818060
H       -5.980086   -3.667623    0.028018
H       -5.754974   -3.637499   -1.762198
H       -3.406019    3.641811    3.117773
H       -1.088874   -0.101993   -1.337419
N       -0.167489    1.856609   -0.115155
N       -0.317199    2.986878   -0.284174

128
4c
Ru        0.447245   -0.660537   -0.486752
P       -0.310913    1.780335   -0.853637
P        0.619263   -1.229282    1.951674
C        0.261425   -1.107614   -2.456021
C       -0.974604   -1.785479   -2.798283
C       -1.203890   -2.283081   -4.125310
C       -0.234532   -2.099856   -5.116742
C        0.969139   -1.438397   -4.782429
C        1.219857   -0.963275   -3.493090
H        2.177305   -0.475773   -3.283231
C       -1.894917   -1.875674   -1.695216
O       -1.518425   -1.363722   -0.574193
C       -3.267208   -2.497907   -1.719210
H       -3.201626   -3.571156   -1.965827
H       -3.895178   -2.042399   -2.502632
H       -3.738971   -2.370346   -0.733561
O       -2.397203   -2.935780   -4.350763
C        1.080173    3.080950   -1.049240
H        0.560767    4.037471   -1.263011
C        2.017502    2.775013   -2.243748
H        2.551094    1.828415   -2.058251
H        1.442993    2.630787   -3.174801
C        3.052511    3.904098   -2.436716
H        2.527730    4.843430   -2.706521
C        3.878825    4.131095   -1.157358
H        4.587801    4.967885   -1.297401
H        4.487559    3.228088   -0.956074
C        2.962774    4.402817    0.049937
H        2.439216    5.368935   -0.098898
H        3.561597    4.510691    0.973295
C        1.913463    3.284576    0.236181
H        1.260874    3.538132    1.091287
H        2.425361    2.338499    0.492437
C       -1.424758    2.638888    0.456508
H       -0.714115    2.755054    1.299584
C       -1.986595    4.043019    0.138381
H       -1.188885    4.724770   -0.207140
H       -2.721175    3.969650   -0.685830
C       -2.692536    4.649153    1.372235
H       -1.945661    4.809396    2.175551
H       -3.100301    5.645788    1.120636
C       -3.809243    3.725568    1.892921
H       -4.278138    4.158180    2.795782
H       -4.607761    3.655679    1.127057
C       -3.268343    2.313973    2.189038
H       -4.088761    1.647228    2.513723
H       -2.555569    2.371500    3.036187
C       -2.552391    1.710511    0.962469
H       -3.295502    1.549674    0.159761
H       -2.136854    0.715770    1.199199
C       -1.107497   -1.778590    2.635687
H       -1.776344   -1.045460    2.143430
C       -1.524862   -3.171927    2.105824
H       -1.337283   -3.238280    1.021310
H       -0.911666   -3.953087    2.596520
C       -3.011100   -3.458307    2.408057
H       -3.637627   -2.730950    1.854286
H       -3.284641   -4.461642    2.032066
C       -3.312664   -3.348278    3.913792
H       -4.389553   -3.506998    4.107549
C       -2.862151   -1.985344    4.469577
H       -3.483201   -1.184643    4.020162
C       -1.375216   -1.700658    4.158289
H       -1.102911   -0.714159    4.569299
H       -0.753448   -2.443913    4.692763
H       -3.031538   -1.937008    5.561348
H       -2.774806   -4.155036    4.451242
C        1.669137   -2.830307    2.179610
C        2.995555   -2.862542    1.382495
C        1.906366   -3.278505    3.640704
H        1.009392   -3.578896    1.697039
C        3.650027   -4.258913    1.451483
H        3.707248   -2.114431    1.778598
H        2.805094   -2.594026    0.331978
C        2.570320   -4.672167    3.705178
H        2.562607   -2.549255    4.154181
H        0.959439   -3.299517    4.206732
C        3.882890   -4.713711    2.903177
H        4.602272   -4.250203    0.890051
H        2.992222   -4.991865    0.941855
H        2.748115   -4.953211    4.759998
H        1.868703   -5.425466    3.293652
H        4.318553   -5.729614    2.929200
H        4.623420   -4.041604    3.381848
C        1.273996   -0.091459    3.349190
C        2.777211    0.241255    3.203456
C        0.466082    1.219572    3.432290
H        1.135212   -0.654385    4.293965
C        3.269818    1.138836    4.360051
H        2.946954    0.752737    2.236467
H        3.382487   -0.679694    3.177028
C        0.939326    2.114498    4.596698
H        0.600351    1.763581    2.479028
H       -0.616511    1.019262    3.524195
C        2.441697    2.430563    4.481410
H        4.339711    1.377945    4.217198
H        3.199792    0.572053    5.310413
H        0.347758    3.048749    4.618479
H        0.744629    1.598132    5.558183
H        2.780271    3.027273    5.348354
H        2.611636    3.056307    3.582726
C       -1.217735    1.996787   -2.543845
C       -2.655428    1.424931   -2.525423
C       -1.243926    3.393966   -3.214021
H       -0.610417    1.326963   -3.185745
C       -3.227055    1.310996   -3.954712
H       -3.308504    2.098932   -1.937166
H       -2.680199    0.445956   -2.022769
C       -1.806193    3.296688   -4.650705
H       -1.879167    4.083061   -2.627688
H       -0.241400    3.850219   -3.252554
C       -3.213091    2.672230   -4.674068
H       -4.255502    0.905319   -3.919065
H       -2.617357    0.583553   -4.525887
H       -1.821677    4.300538   -5.114530
H       -1.121214    2.677655   -5.263810
H       -3.571197    2.565649   -5.714707
H       -3.922135    3.357371   -4.167001
H        1.725086   -1.305355   -5.566504
H       -0.387020   -2.466371   -6.133586
C       -2.634348   -3.456927   -5.664661
H       -3.622348   -3.936691   -5.618815
H       -2.649824   -2.649996   -6.420305
H       -1.870927   -4.206637   -5.942384
H        3.716713    3.660447   -3.286202
H        0.869973   -2.213842   -0.460481
N        2.254261   -0.243803   -0.593265
N        3.383903   -0.054568   -0.707159

128
TS-s8-8b
C        1.776630    2.781518    1.706495
C        2.084426    2.297196    3.135516
C        3.213520    1.244302    3.153630
C        2.877136    0.049078    2.231322
C        2.614880    0.553723    0.791720
C        1.473793    1.595066    0.773296
P        4.089709   -1.422565    2.427363
C        5.807374   -0.910543    1.725085
C        5.933637   -0.540568    0.227998
C        7.422849   -0.428592   -0.174331
C        8.180639    0.585383    0.702353
C        8.012615    0.261132    2.198728
C        6.522746    0.155640    2.584595
Ru        4.235185   -2.385385    4.786446
N        6.033064   -2.686753    4.281280
N        7.095160   -2.983236    3.935822
P        4.994381   -2.004487    7.001018
C        6.077582   -0.466165    7.345856
C        7.440504   -0.541641    6.622759
C        8.300275    0.707895    6.907834
C        7.559874    2.000373    6.518265
C        6.190863    2.083699    7.217395
C        5.333276    0.828419    6.950572
C        2.452070   -3.494573    4.463502
C        1.214843   -2.762860    4.624782
C       -0.058544   -3.382268    4.381712
C       -0.123568   -4.743002    4.065867
C        1.078090   -5.479090    3.963215
C        2.326110   -4.871465    4.128847
C        1.409013   -1.413345    5.096834
C        0.323565   -0.410536    5.403589
O       -1.176270   -2.576375    4.465982
C       -2.452267   -3.175860    4.208226
O        2.618297   -1.037995    5.314846
C        3.509177   -2.604652    1.037312
C        2.001043   -2.940682    1.061995
C        1.623207   -3.861098   -0.119132
C        2.459283   -5.153941   -0.113500
C        3.965142   -4.834424   -0.122653
C        4.357553   -3.898302    1.040293
C        3.486493   -1.697649    8.144676
C        2.548226   -2.925978    8.194219
C        1.220833   -2.584601    8.904075
C        1.457486   -2.018115   10.316443
C        2.420270   -0.817066   10.278502
C        3.749429   -1.177517    9.576950
C        5.918603   -3.442430    7.889083
C        6.754421   -4.351220    6.958339
C        7.263297   -5.598331    7.711165
C        8.077915   -5.220121    8.961418
C        7.271334   -4.286420    9.881235
C        6.764895   -3.039325    9.122781
H        3.229018   -5.478601    4.005556
H       -0.408278   -0.830767    6.113551
H       -0.248970   -0.155315    4.495800
H        0.779123    0.498486    5.823589
H        3.710371   -2.064460    0.090362
H        1.750267   -3.447559    2.008010
H        1.391192   -2.020595    1.021428
H        1.787620   -3.323423   -1.075389
H        2.194402   -5.790502   -0.977983
H        2.215940   -5.734590    0.797719
H        4.227794   -4.350793   -1.085484
H        4.559667   -5.765034   -0.068650
H        5.434499   -3.661133    0.974704
H        4.209978   -4.414726    2.006945
H        6.370211   -1.854077    1.866583
H        5.440854   -1.284935   -0.420849
H        5.438099    0.429289    0.033910
H        7.897254   -1.424926   -0.073453
H        7.499710   -0.150852   -1.242099
H        9.251047    0.605828    0.426663
H        7.785741    1.602373    0.503802
H        8.508595    1.032143    2.817203
H        8.510800   -0.700293    2.430614
H        6.044583    1.141113    2.423523
H        6.407946   -0.083486    3.656119
H        2.955121   -0.904055    7.584182
H        2.359897   -3.303788    7.175031
H        3.042392   -3.747439    8.751537
H        0.670622   -1.835987    8.299837
H        0.578249   -3.483123    8.950134
H        0.498699   -1.729170   10.785249
H        1.940323    0.021491    9.735107
H        4.415576   -0.296861    9.572968
H        4.256129   -1.960287   10.173093
H        2.623962   -0.451602   11.302167
H        1.893767   -2.810718   10.957187
H        5.066262   -4.055032    8.249107
H        7.619048   -3.788378    6.558700
H        6.151014   -4.657206    6.087861
H        7.640205   -2.448324    8.791703
H        6.195676   -2.394843    9.812771
H        7.868962   -6.222891    7.029304
H        6.394869   -6.217173    8.015773
H        7.881565   -3.972509   10.748488
H        6.402149   -4.838227   10.292339
H        8.391651   -6.126605    9.511190
H        9.007762   -4.704990    8.647222
H        6.261422   -0.452199    8.439030
H        7.264557   -0.628055    5.535062
H        7.992866   -1.451797    6.915873
H        5.076193    0.765892    5.874704
H        4.375298    0.913459    7.494203
H        9.260179    0.633030    6.364669
H        8.551931    0.743017    7.987220
H        5.643514    2.987331    6.890376
H        6.347783    2.192100    8.309789
H        8.172944    2.887440    6.762768
H        7.408649    2.013612    5.420513
H        1.932107   -0.398250    2.605856
H        4.146225    1.724131    2.803019
H        3.393588    0.888524    4.181529
H        3.532460    1.028702    0.397784
H        2.371930   -0.276303    0.106814
H        2.359564    3.151478    3.781455
H        1.168643    1.855061    3.575003
H        1.306913    1.948257   -0.261250
H        0.531574    1.106255    1.093457
H        0.931643    3.494496    1.711493
H        2.652567    3.335797    1.313565
H        1.017973   -6.552039    3.741991
H       -1.081162   -5.241774    3.903643
H       -3.187496   -2.365634    4.315703
H       -2.502803   -3.588116    3.183552
H       -2.675762   -3.976246    4.937580
H        0.544220   -4.098263   -0.073715
H        4.395864   -3.871221    5.296245
