128
Int-9 
Ru        0.208868   -0.474280   -0.744448
H        1.526727    0.397090   -0.558666
P       -0.353529    1.782009   -0.817793
P        0.520938   -1.387778    1.641666
C       -0.730084   -2.127468   -4.613904
C       -0.648037   -1.753745   -3.245260
C        0.076971   -0.584107   -2.797438
C        0.726282    0.131994   -3.836638
C        0.636434   -0.229498   -5.189864
C       -0.099952   -1.362956   -5.592253
H       -0.162413   -1.643258   -6.648696
C       -1.299820   -2.524413   -2.211949
O       -1.229717   -2.106559   -1.010804
C       -2.087923   -3.787337   -2.480190
H       -1.433904   -4.571896   -2.899726
H       -2.895010   -3.608122   -3.211818
H       -2.526600   -4.151233   -1.540085
O        1.609962   -1.956491   -1.083559
C        1.042372    3.093100   -1.071365
H        0.486772    4.046943   -0.986132
C        1.753557    3.114244   -2.439531
H        2.355490    2.192486   -2.545897
H        1.026354    3.131929   -3.269816
C        2.696610    4.332445   -2.556170
H        2.098604    5.264627   -2.505569
C        3.748630    4.336915   -1.433388
H        4.388269    5.235705   -1.502946
H        4.417289    3.462604   -1.561107
C        3.074902    4.260095   -0.052278
H        2.513000    5.198197    0.132286
H        3.835787    4.190430    0.746860
C        2.105930    3.061321    0.046816
H        1.634965    3.054716    1.044819
H        2.673095    2.114102   -0.033316
C       -1.146727    2.519318    0.799507
H       -0.542095    2.017050    1.582670
C       -1.044105    4.050136    1.030559
H       -0.002546    4.401652    0.961390
H       -1.611724    4.585539    0.246733
C       -1.600903    4.457011    2.414049
H       -0.967765    4.006497    3.204623
H       -1.518656    5.552956    2.534822
C       -3.054109    3.996598    2.607299
H       -3.415608    4.263288    3.617246
H       -3.706994    4.529649    1.887396
C       -3.169388    2.481535    2.373421
H       -4.221167    2.152669    2.464099
H       -2.604250    1.949273    3.164404
C       -2.616541    2.076382    0.990376
H       -3.242904    2.555323    0.214233
H       -2.715143    0.985346    0.848236
C       -0.964583   -1.056581    2.819581
H       -1.068774    0.047312    2.785833
C       -2.268179   -1.662878    2.241924
H       -2.406433   -1.347092    1.193206
H       -2.180110   -2.766780    2.214573
C       -3.503992   -1.299713    3.092626
H       -3.686653   -0.209848    3.029341
H       -4.400991   -1.791475    2.672514
C       -3.318840   -1.691949    4.570086
H       -4.193939   -1.376006    5.167317
C       -2.026318   -1.083642    5.143538
H       -2.117107    0.021238    5.162196
C       -0.796467   -1.479011    4.296977
H        0.116895   -1.039441    4.736811
H       -0.676437   -2.577888    4.351007
H       -1.878986   -1.402687    6.192076
H       -3.265035   -2.796262    4.651211
C        0.664411   -3.318714    1.875620
C        1.001841   -4.150507    0.618491
C        1.561495   -3.779227    3.053473
H       -0.379468   -3.573618    2.148123
C        0.814318   -5.657894    0.892583
H        2.043228   -3.951726    0.310244
H        0.383454   -3.828679   -0.230134
C        1.391651   -5.290728    3.327703
H        2.622285   -3.578589    2.808427
H        1.340346   -3.224177    3.980859
C        1.674739   -6.136589    2.074617
H        1.059025   -6.233293   -0.019552
H       -0.253436   -5.863408    1.114784
H        2.053389   -5.592253    4.161257
H        0.353466   -5.479948    3.668538
H        1.497809   -7.207909    2.284630
H        2.745778   -6.040252    1.806003
C        2.011613   -0.729595    2.630677
C        3.311577   -0.883028    1.808452
C        1.830298    0.733490    3.084605
H        2.098071   -1.355243    3.538881
C        4.540338   -0.389725    2.599416
H        3.207479   -0.302910    0.871810
H        3.451902   -1.932313    1.494607
C        3.060740    1.236083    3.871499
H        1.682087    1.366329    2.190846
H        0.924797    0.844322    3.708486
C        4.362613    1.066761    3.066516
H        5.450269   -0.487364    1.979024
H        4.693736   -1.039448    3.484822
H        2.917124    2.294616    4.158233
H        3.142029    0.664636    4.818054
H        5.231531    1.391184    3.668384
H        4.329316    1.729667    2.178836
C       -1.538087    2.231378   -2.261063
C       -2.755753    1.285691   -2.384875
C       -1.988551    3.705042   -2.388731
H       -0.886364    2.002001   -3.128170
C       -3.481897    1.510593   -3.727914
H       -3.466933    1.470636   -1.558671
H       -2.425053    0.238395   -2.295210
C       -2.723766    3.936026   -3.729064
H       -2.675684    3.959838   -1.558685
H       -1.132531    4.399487   -2.316435
C       -3.917702    2.978320   -3.896847
H       -4.357804    0.839426   -3.797649
H       -2.802133    1.229026   -4.555934
H       -3.057612    4.988178   -3.796157
H       -2.009749    3.778872   -4.561916
H       -4.395913    3.131485   -4.881749
H       -4.685588    3.219788   -3.134282
H        1.161051    0.372032   -5.942417
H        1.341830    0.994354   -3.583671
C        2.796465   -1.731859   -1.796553
H        3.353762   -2.693057   -1.864314
H        2.628736   -1.370576   -2.836065
H        3.473165   -0.992358   -1.303426
H        3.187328    4.328469   -3.546738
H       -1.286592   -3.028243   -4.897177
H       -1.138245   -0.016483    0.002753

128
TS-s1-7
Ru       -1.148578    0.572451   -0.526009
H        0.071958    1.185638    0.298342
P       -1.561092    2.923682   -0.297271
P       -0.544677   -1.553355    0.515494
C       -3.479705    0.601276   -4.232419
C       -3.004276    0.461147   -2.896650
C       -1.662443    0.825557   -2.518776
C       -0.829268    1.302541   -3.564645
C       -1.295115    1.422007   -4.877946
C       -2.629598    1.083817   -5.220553
H       -2.978467    1.191114   -6.252809
C       -3.779263   -0.072289   -1.815446
O       -3.182869   -0.181357   -0.685168
C       -5.223060   -0.503401   -1.918531
H       -5.575143   -0.862909   -0.940770
H       -5.339317   -1.313438   -2.660623
H       -5.867617    0.331219   -2.248160
O        0.591098   -0.180353   -1.559284
C       -0.049407    4.099982   -0.343392
H       -0.480195    5.104357   -0.161044
C        0.642061    4.125639   -1.723546
H        1.071484    3.127303   -1.919754
H       -0.084003    4.315112   -2.533497
C        1.769221    5.179128   -1.765478
H        1.332227    6.191343   -1.645420
C        2.804808    4.936642   -0.652184
H        3.581614    5.723136   -0.667218
H        3.323433    3.976535   -0.843823
C        2.127789    4.876854    0.729153
H        1.711711    5.874822    0.974893
H        2.870957    4.646466    1.514632
C        0.991479    3.831013    0.764757
H        0.519165    3.835818    1.763335
H        1.415915    2.819046    0.620605
C       -2.224694    3.307604    1.470725
H       -1.400453    2.873884    2.075180
C       -2.375088    4.795288    1.866595
H       -1.477026    5.380660    1.604236
H       -3.219432    5.242305    1.306913
C       -2.647057    4.937561    3.381910
H       -1.758074    4.580611    3.939657
H       -2.770438    6.005449    3.641116
C       -3.880522    4.129242    3.822781
H       -4.017916    4.203614    4.917246
H       -4.787076    4.570500    3.361843
C       -3.762501    2.656500    3.388268
H       -4.679333    2.100823    3.658814
H       -2.928754    2.176452    3.939186
C       -3.504234    2.535077    1.871739
H       -4.377389    2.946403    1.333357
H       -3.417030    1.475189    1.576511
C       -0.352770   -2.983870   -0.771559
H        0.718907   -2.901655   -1.039495
C       -0.625025   -4.424736   -0.272994
H       -0.065086   -4.659332    0.648271
H       -1.696676   -4.537180   -0.021370
C       -0.269506   -5.458762   -1.365401
H        0.818787   -5.409947   -1.570534
H       -0.472844   -6.479568   -0.991141
C       -1.045304   -5.194232   -2.668132
H       -0.746386   -5.918685   -3.448329
C       -0.826912   -3.749658   -3.152917
H        0.232369   -3.621434   -3.453123
C       -1.161013   -2.713272   -2.060032
H       -0.939212   -1.696987   -2.420143
H       -2.244262   -2.757278   -1.830593
H       -1.432256   -3.548561   -4.055976
H       -2.126362   -5.358688   -2.484021
C        1.216433   -1.533598    1.283578
C        1.525670   -0.333137    2.208664
C        1.664739   -2.851172    1.959749
H        1.819446   -1.398817    0.364313
C        3.023448   -0.283302    2.575011
H        0.937965   -0.407004    3.143077
H        1.214942    0.604888    1.719755
C        3.158781   -2.802531    2.354386
H        1.057002   -3.033542    2.868305
H        1.504282   -3.712281    1.290690
C        3.482771   -1.590877    3.244921
H        3.217960    0.580337    3.237584
H        3.617499   -0.115087    1.654348
H        3.439594   -3.744480    2.861148
H        3.770067   -2.748603    1.431519
H        4.564885   -1.555878    3.468781
H        2.963452   -1.702871    4.218012
C       -1.670619   -2.309999    1.865370
C       -1.692733   -1.510228    3.187413
C       -3.118502   -2.525114    1.363493
H       -1.224117   -3.302462    2.079105
C       -2.574202   -2.198387    4.253481
H       -2.074603   -0.490137    2.986373
H       -0.673071   -1.390826    3.589862
C       -3.982417   -3.239543    2.423081
H       -3.558424   -1.542615    1.119240
H       -3.127435   -3.099736    0.420778
C       -4.004314   -2.453379    3.746170
H       -2.591914   -1.585085    5.173448
H       -2.111264   -3.166486    4.532550
H       -5.010178   -3.376685    2.038467
H       -3.578868   -4.255845    2.607929
H       -4.594600   -2.991478    4.510769
H       -4.511123   -1.481699    3.581379
C       -2.732821    3.797842   -1.555423
C       -4.214356    3.397762   -1.360917
C       -2.645835    5.336968   -1.707070
H       -2.392695    3.347280   -2.508961
C       -5.071959    3.845033   -2.562889
H       -4.604385    3.890892   -0.449917
H       -4.310800    2.312452   -1.197598
C       -3.500905    5.811498   -2.905022
H       -3.009425    5.828466   -0.784523
H       -1.607405    5.675761   -1.856516
C       -4.969331    5.365891   -2.781689
H       -6.126593    3.551379   -2.403781
H       -4.724948    3.312123   -3.469791
H       -3.437717    6.911893   -2.994985
H       -3.070204    5.394748   -3.837036
H       -5.539858    5.669217   -3.678698
H       -5.435931    5.887434   -1.921767
H       -0.613783    1.777882   -5.660389
H        0.210262    1.558355   -3.346004
C        1.831394    0.459467   -1.520585
H        2.185563    0.723669   -0.494215
H        2.591676   -0.218181   -1.971747
H        1.870194    1.406207   -2.114752
H        2.257715    5.165086   -2.757214
H       -4.510594    0.317703   -4.475877
H       -1.691296    0.708790    0.995541

128
Int-s1-10
Ru       -1.148303    0.753502   -0.168948
H       -0.421648    1.168949    1.371636
P       -1.517518    3.156973   -0.157346
P       -0.544323   -1.572867    0.337841
C       -3.795048    0.140790   -3.524125
C       -3.167601    0.253311   -2.252709
C       -1.779330    0.635763   -2.098534
C       -1.110698    0.977059   -3.308775
C       -1.733087    0.870636   -4.559176
C       -3.076518    0.437716   -4.679839
H       -3.544482    0.352351   -5.665839
C       -3.859220    0.072136   -1.005234
O       -3.193857    0.288647    0.075346
C       -5.314182   -0.311913   -0.880088
H       -5.505071   -1.304459   -1.327052
H       -5.961823    0.408900   -1.410561
H       -5.603559   -0.335662    0.180821
O        0.828415    1.187970   -0.703117
C        0.035193    4.242402   -0.386804
H       -0.321232    5.288288   -0.282219
C        0.657492    4.076308   -1.794389
H        0.981170    3.023911   -1.880809
H       -0.091150    4.257212   -2.586601
C        1.857887    5.026703   -1.982485
H        1.511054    6.080035   -1.937374
C        2.926953    4.799360   -0.897839
H        3.763882    5.511535   -1.022538
H        3.351611    3.783485   -1.016992
C        2.317873    4.928457    0.510443
H        1.997254    5.978309    0.671902
H        3.080238    4.712868    1.282035
C        1.107207    3.988517    0.699706
H        0.689340    4.141439    1.711685
H        1.427631    2.933060    0.618145
C       -2.102512    3.717946    1.581923
H       -1.219688    3.427530    2.189849
C       -2.330334    5.232286    1.795280
H       -1.479644    5.823491    1.413171
H       -3.223084    5.553852    1.224661
C       -2.551661    5.551942    3.290857
H       -1.621628    5.322135    3.848495
H       -2.734421    6.634759    3.420636
C       -3.714138    4.733770    3.882882
H       -3.820684    4.943005    4.963215
H       -4.662496    5.053886    3.406189
C       -3.513584    3.225877    3.640124
H       -4.380272    2.655816    4.023036
H       -2.630523    2.878029    4.213635
C       -3.300218    2.915219    2.143400
H       -4.220321    3.181116    1.590816
H       -3.148614    1.834297    1.985102
C       -0.120428   -2.801071   -1.085042
H        0.830488   -2.362908   -1.451750
C        0.171130   -4.261103   -0.664334
H        0.934800   -4.296469    0.130836
H       -0.744835   -4.723310   -0.246980
C        0.658110   -5.107367   -1.862897
H        1.642184   -4.722161   -2.197279
H        0.824840   -6.151066   -1.537387
C       -0.329106   -5.056289   -3.041811
H        0.062708   -5.637633   -3.896709
C       -0.607681   -3.600576   -3.456374
H        0.324828   -3.149131   -3.850776
C       -1.113319   -2.755396   -2.268264
H       -1.269335   -1.712897   -2.584827
H       -2.101448   -3.141217   -1.953482
H       -1.344910   -3.563644   -4.278994
H       -1.281063   -5.539812   -2.742735
C        1.104664   -1.740342    1.369745
C        1.613303   -0.405290    1.963172
C        1.154561   -2.837263    2.463207
H        1.823975   -2.033863    0.577460
C        3.044276   -0.554235    2.521834
H        0.940624   -0.096637    2.789093
H        1.574637    0.389393    1.195710
C        2.587049   -2.995810    3.022224
H        0.477596   -2.563163    3.295265
H        0.806900   -3.813856    2.085207
C        3.134579   -1.669594    3.578113
H        3.380577    0.409369    2.947028
H        3.735324   -0.783842    1.685841
H        2.595722   -3.778617    3.803411
H        3.252102   -3.355062    2.211250
H        4.176546   -1.798419    3.924919
H        2.540881   -1.377061    4.467530
C       -1.787493   -2.511757    1.454287
C       -2.201889   -1.645042    2.667791
C       -3.044404   -3.064613    0.745377
H       -1.221680   -3.383894    1.834970
C       -3.079142   -2.442798    3.655675
H       -2.766231   -0.769503    2.296410
H       -1.311161   -1.251385    3.190908
C       -3.928379   -3.861192    1.731239
H       -3.626678   -2.227178    0.324378
H       -2.763114   -3.717814   -0.097657
C       -4.324433   -3.019192    2.957680
H       -3.374976   -1.795851    4.502106
H       -2.484993   -3.273301    4.087643
H       -4.829522   -4.232545    1.208810
H       -3.372692   -4.758403    2.071397
H       -4.920307   -3.624740    3.665198
H       -4.975226   -2.183689    2.631220
C       -2.722050    3.897390   -1.456444
C       -4.203553    3.567796   -1.155424
C       -2.597634    5.404256   -1.792541
H       -2.433613    3.323294   -2.360664
C       -5.105844    3.911722   -2.358992
H       -4.536874    4.162830   -0.282904
H       -4.321360    2.508519   -0.878366
C       -3.495414    5.768677   -2.997032
H       -2.900986    6.010516   -0.917925
H       -1.556902    5.683369   -2.023812
C       -4.968645    5.393581   -2.753856
H       -6.159543    3.674538   -2.119684
H       -4.821724    3.269207   -3.215431
H       -3.403291    6.848389   -3.217506
H       -3.125476    5.232548   -3.893559
H       -5.575781    5.614553   -3.650966
H       -5.373937    6.024684   -1.937330
H       -1.169306    1.125562   -5.465210
H       -0.076137    1.329926   -3.262447
C        1.590172    0.316684   -1.490699
H        1.021616   -0.181881   -2.308498
H        2.416191    0.888005   -1.974471
H        2.084389   -0.497267   -0.902196
H        2.293263    4.884520   -2.989114
H       -4.844539   -0.170488   -3.591796
H       -1.204921    0.809490    1.564103

128
TS-s1-8
Ru       -1.033013    0.783696   -0.264684
H        0.496619    1.152509    0.645243
P       -1.475676    3.148455   -0.189900
P       -0.525343   -1.546929    0.357549
C       -3.702636    0.233034   -3.631825
C       -3.077535    0.342078   -2.358335
C       -1.666846    0.624464   -2.190104
C       -0.949356    0.819963   -3.409012
C       -1.562501    0.715191   -4.661752
C       -2.945123    0.415924   -4.785260
H       -3.405644    0.335897   -5.775204
C       -3.762291    0.206463   -1.104623
O       -3.069314    0.364481   -0.028913
C       -5.235065   -0.092604   -0.957858
H       -5.494189   -1.052772   -1.438853
H       -5.846499    0.687267   -1.445992
H       -5.504319   -0.141198    0.107540
O        1.084709    1.362981   -0.410739
C       -0.067117    4.342208   -0.698596
H       -0.544158    5.342411   -0.726827
C        0.446026    4.010023   -2.118734
H        0.902326    3.005427   -2.083545
H       -0.389882    3.951770   -2.839230
C        1.483428    5.046670   -2.597346
H        0.994699    6.036984   -2.702707
C        2.656559    5.166214   -1.607010
H        3.367759    5.944522   -1.940778
H        3.217198    4.210549   -1.592247
C        2.150069    5.475085   -0.185946
H        1.686029    6.482653   -0.178014
H        2.996013    5.515838    0.525235
C        1.115800    4.433102    0.294919
H        0.764010    4.714719    1.303355
H        1.593182    3.441147    0.376001
C       -1.811044    3.729001    1.602272
H       -0.819764    3.520202    2.056102
C       -2.121057    5.229126    1.809513
H       -1.384507    5.866068    1.287632
H       -3.110014    5.469409    1.373751
C       -2.139183    5.584828    3.313477
H       -1.119158    5.450817    3.726404
H       -2.391770    6.653507    3.444649
C       -3.122840    4.696694    4.098076
H       -3.085411    4.942239    5.175535
H       -4.156488    4.915991    3.762073
C       -2.825893    3.202050    3.870937
H       -3.566376    2.577646    4.404536
H       -1.835946    2.956556    4.305869
C       -2.820885    2.845283    2.369851
H       -3.839361    2.990713    1.965703
H       -2.560969    1.783680    2.217529
C        0.050333   -2.756580   -1.042099
H        1.026173   -2.297503   -1.310183
C        0.325586   -4.226972   -0.646469
H        1.016408   -4.284481    0.210783
H       -0.618988   -4.711228   -0.328665
C        0.933852   -5.028716   -1.820754
H        1.940518   -4.622478   -2.046160
H        1.083840   -6.080480   -1.513282
C        0.066054   -4.950709   -3.088193
H        0.550050   -5.495469   -3.919760
C       -0.197874   -3.485062   -3.475510
H        0.759704   -3.005735   -3.763570
C       -0.830211   -2.695584   -2.310495
H       -0.993074   -1.648682   -2.606312
H       -1.828670   -3.121747   -2.098656
H       -0.854777   -3.428180   -4.362527
H       -0.901753   -5.458038   -2.900731
C        0.967720   -1.881011    1.608102
C        1.474962   -0.655849    2.404411
C        0.778595   -3.060107    2.600209
H        1.777131   -2.173523    0.906084
C        2.774799   -0.969143    3.178886
H        0.689799   -0.323902    3.110292
H        1.663678    0.201437    1.741364
C        2.086300   -3.390038    3.353564
H        0.004292   -2.791584    3.344096
H        0.422338   -3.970640    2.091712
C        2.615366   -2.170273    4.124330
H        3.093041   -0.071245    3.740025
H        3.583273   -1.185107    2.451173
H        1.912309   -4.240439    4.038712
H        2.851835   -3.725734    2.625132
H        3.574626   -2.407606    4.620001
H        1.899406   -1.910364    4.929437
C       -1.935809   -2.466529    1.280095
C       -2.457900   -1.599522    2.451144
C       -3.105906   -2.983601    0.413844
H       -1.453175   -3.363912    1.709629
C       -3.483386   -2.371423    3.307595
H       -2.922773   -0.689162    2.033830
H       -1.619343   -1.258292    3.084746
C       -4.133104   -3.748441    1.279133
H       -3.605402   -2.139850   -0.089342
H       -2.733874   -3.654102   -0.379027
C       -4.650563   -2.894348    2.450526
H       -3.860535   -1.721078    4.118435
H       -2.983173   -3.229696    3.800998
H       -4.973169   -4.089907    0.645991
H       -3.655201   -4.663899    1.683276
H       -5.356826   -3.477736    3.069814
H       -5.220331   -2.032414    2.049740
C       -2.925684    3.785038   -1.296649
C       -4.317803    3.529450   -0.669289
C       -2.864449    5.245357   -1.809490
H       -2.831819    3.117442   -2.175969
C       -5.446066    3.778874   -1.692153
H       -4.463076    4.217615    0.185667
H       -4.384847    2.509657   -0.260378
C       -3.997545    5.523000   -2.824192
H       -2.955826    5.947898   -0.958299
H       -1.899390    5.460661   -2.296747
C       -5.388917    5.214615   -2.243768
H       -6.429410    3.583932   -1.224344
H       -5.340951    3.059841   -2.529218
H       -3.943726    6.574605   -3.162107
H       -3.831503    4.895904   -3.722649
H       -6.169869    5.369378   -3.010862
H       -5.608756    5.926338   -1.422756
H       -0.966386    0.864110   -5.571085
H        0.121679    1.054782   -3.365377
C        2.030972    0.450065   -0.955241
H        1.703609    0.098948   -1.953008
H        3.003435    0.971261   -1.060984
H        2.190877   -0.438564   -0.315270
H        1.852652    4.772769   -3.603188
H       -4.774795    0.011280   -3.705657
H       -0.429055    1.078226    1.368225

128
Int-s1-11
Ru       -1.136440    0.687928   -0.418062
H        1.377974    0.791318    0.227423
P       -1.500821    3.032211   -0.190437
P       -0.594556   -1.501741    0.384366
C       -3.683426    0.240478   -3.915219
C       -3.061572    0.298872   -2.635881
C       -1.666725    0.663248   -2.433242
C       -1.005714    1.042700   -3.644614
C       -1.610021    0.987160   -4.905492
C       -2.956610    0.569111   -5.055382
H       -3.417910    0.526187   -6.047421
C       -3.772674    0.060870   -1.414690
O       -3.128780    0.221001   -0.305277
C       -5.223526   -0.346229   -1.319126
H       -5.376928   -1.363917   -1.722801
H       -5.870539    0.333139   -1.901180
H       -5.547777   -0.331200   -0.267938
O        1.054074    1.035348   -0.662480
C        0.015047    4.199985   -0.340204
H       -0.405660    5.222174   -0.254823
C        0.695055    4.085872   -1.724537
H        1.103906    3.066757   -1.829872
H       -0.041904    4.211782   -2.537181
C        1.831681    5.118501   -1.878913
H        1.403747    6.141365   -1.859296
C        2.870553    4.985106   -0.749979
H        3.655045    5.757735   -0.851196
H        3.381391    4.005212   -0.840671
C        2.200172    5.078842    0.633153
H        1.787618    6.099184    0.767012
H        2.947322    4.937099    1.436224
C        1.058802    4.049775    0.789521
H        0.587492    4.174739    1.780175
H        1.482082    3.029310    0.765558
C       -2.126550    3.509938    1.558572
H       -1.244879    3.210518    2.162502
C       -2.414542    5.002665    1.836024
H       -1.579211    5.644458    1.502209
H       -3.305919    5.321647    1.261934
C       -2.679688    5.243154    3.339700
H       -1.753736    5.021561    3.907810
H       -2.907434    6.310931    3.516765
C       -3.820829    4.352994    3.865927
H       -3.961220    4.510380    4.951498
H       -4.769914    4.656518    3.379616
C       -3.552173    2.866883    3.561530
H       -4.401708    2.245964    3.902027
H       -2.666399    2.531016    4.138010
C       -3.295071    2.630661    2.058697
H       -4.217578    2.869844    1.497814
H       -3.061112    1.571524    1.858696
C       -0.242112   -2.974294   -0.863929
H        0.859090   -2.899891   -1.006281
C       -0.548138   -4.430874   -0.433300
H       -0.108957   -4.677980    0.548125
H       -1.641026   -4.560659   -0.322530
C       -0.041510   -5.439032   -1.490328
H        1.063364   -5.370854   -1.556088
H       -0.271994   -6.470551   -1.164106
C       -0.652135   -5.162283   -2.875930
H       -0.241221   -5.863292   -3.625912
C       -0.411295   -3.702915   -3.304612
H        0.674379   -3.549787   -3.474804
C       -0.897724   -2.703964   -2.235325
H       -0.708460   -1.663990   -2.549412
H       -1.998813   -2.785305   -2.134238
H       -0.910317   -3.494974   -4.268739
H       -1.743507   -5.352011   -2.833586
C        1.123689   -1.539775    1.308583
C        1.382197   -0.385228    2.308988
C        1.525208   -2.876024    1.978313
H        1.826342   -1.404814    0.456816
C        2.859158   -0.337397    2.752012
H        0.751676   -0.534227    3.205265
H        1.031146    0.589312    1.916666
C        2.994514   -2.852627    2.460261
H        0.860462   -3.068596    2.842960
H        1.395957   -3.719854    1.282251
C        3.282762   -1.668690    3.399542
H        3.015087    0.502138    3.454129
H        3.507713   -0.137101    1.873812
H        3.238187   -3.809496    2.957860
H        3.658910   -2.784211    1.575168
H        4.352990   -1.645918    3.675146
H        2.717466   -1.804273    4.343036
C       -1.781938   -2.341115    1.633521
C       -1.956641   -1.570614    2.960285
C       -3.175016   -2.630345    1.024076
H       -1.299644   -3.312465    1.864854
C       -2.853388   -2.350315    3.947932
H       -2.391624   -0.577773    2.743074
H       -0.979822   -1.382159    3.436543
C       -4.050260   -3.445799    1.998130
H       -3.662459   -1.664221    0.811542
H       -3.088859   -3.158313    0.057937
C       -4.221099   -2.704380    3.336774
H       -2.985303   -1.762307    4.875138
H       -2.337158   -3.286609    4.242947
H       -5.036590   -3.647230    1.540148
H       -3.581738   -4.434141    2.181760
H       -4.815089   -3.310547    4.045668
H       -4.793154   -1.771709    3.161496
C       -2.693333    3.856906   -1.469276
C       -4.175272    3.506925   -1.192783
C       -2.577046    5.376728   -1.743827
H       -2.399643    3.321190   -2.395006
C       -5.075567    3.898883   -2.383065
H       -4.517854    4.057996   -0.295186
H       -4.285640    2.435625   -0.964713
C       -3.475190    5.790043   -2.932730
H       -2.880636    5.947232   -0.845240
H       -1.538196    5.672338   -1.967475
C       -4.946879    5.397867   -2.709379
H       -6.128721    3.644039   -2.159552
H       -4.783305    3.298539   -3.266975
H       -3.387446    6.878891   -3.106657
H       -3.102128    5.293993   -3.850862
H       -5.553553    5.657297   -3.596656
H       -5.356183    5.988964   -1.865251
H       -1.036391    1.275611   -5.796027
H        0.029280    1.408083   -3.601920
C        1.845131    0.337079   -1.652394
H        1.660313   -0.750350   -1.623440
H        1.533417    0.719235   -2.632035
H        2.916414    0.552698   -1.491661
H        2.316548    5.002539   -2.866128
H       -4.737145   -0.053582   -4.002267
H       -0.968392    0.849683    1.256850

128
TS-s2-7
Ru        0.194034    0.247880   -0.405148
H        1.613794    0.957831   -0.149084
P       -0.125734    2.529776   -0.524525
P        0.585800   -0.475997    2.003340
C       -1.164899   -1.590081   -4.084714
C       -0.835879   -1.224834   -2.751856
C       -0.163159    0.015124   -2.410422
C        0.244769    0.770165   -3.546446
C       -0.066782    0.405711   -4.863560
C       -0.799561   -0.767939   -5.147054
H       -1.048356   -1.037069   -6.178310
C       -1.040593   -2.127274   -1.646159
O       -0.596319   -1.780443   -0.502045
C       -1.709344   -3.477175   -1.767511
H       -1.136553   -4.137864   -2.441675
H       -2.724483   -3.380289   -2.190584
H       -1.771663   -3.947375   -0.775867
O        2.383893   -0.294266   -0.629136
C        1.344307    3.730459   -0.880149
H        0.934703    4.733437   -0.653301
C        1.851590    3.774688   -2.338193
H        2.277782    2.789436   -2.607619
H        1.025503    3.976599   -3.042934
C        2.947535    4.849026   -2.515647
H        2.511226    5.850112   -2.324022
C        4.128393    4.615177   -1.556622
H        4.883057    5.415038   -1.669232
H        4.631407    3.665426   -1.825904
C        3.643251    4.533069   -0.098538
H        3.253204    5.523187    0.213103
H        4.486965    4.302169    0.577594
C        2.533253    3.473256    0.071173
H        2.198132    3.453901    1.123544
H        2.949545    2.467513   -0.135518
C       -0.777740    3.270612    1.149341
H       -0.221651    2.654401    1.880677
C       -0.462820    4.757340    1.455066
H        0.617359    4.961761    1.370675
H       -0.967931    5.410625    0.718934
C       -0.924012    5.155865    2.875479
H       -0.331629    4.586619    3.619433
H       -0.699856    6.224628    3.049215
C       -2.418317    4.871577    3.097870
H       -2.713135    5.131662    4.131018
H       -3.018586    5.517784    2.426323
C       -2.733912    3.396307    2.798924
H       -3.815211    3.196665    2.916441
H       -2.215570    2.758404    3.542756
C       -2.283714    2.997135    1.377532
H       -2.879788    3.582844    0.653063
H       -2.508878    1.932558    1.187965
C       -1.026783   -0.320346    3.047284
H       -1.255534    0.757059    2.916368
C       -2.195933   -1.105480    2.405895
H       -2.233808   -0.904812    1.321724
H       -2.014878   -2.192299    2.523636
C       -3.543478   -0.751669    3.070594
H       -3.781937    0.310336    2.861704
H       -4.354888   -1.348909    2.614442
C       -3.507296   -0.971668    4.594300
H       -4.462027   -0.657634    5.055085
C       -2.326649   -0.219644    5.235731
H       -2.487897    0.872316    5.133370
C       -0.986289   -0.601471    4.568247
H       -0.157233   -0.064412    5.061512
H       -0.812871   -1.679515    4.742349
H       -2.278373   -0.428263    6.320702
H       -3.399778   -2.055323    4.802302
C        0.964416   -2.367750    2.058506
C        1.928772   -2.865323    0.954406
C        1.423675   -2.944189    3.420646
H       -0.031972   -2.790187    1.821691
C        1.939697   -4.406842    0.898002
H        2.953924   -2.507782    1.165613
H        1.665967   -2.430184   -0.020057
C        1.445602   -4.489536    3.385639
H        2.445198   -2.581250    3.647985
H        0.781256   -2.608753    4.250648
C        2.338689   -5.023483    2.251381
H        2.628380   -4.747788    0.102680
H        0.929799   -4.767969    0.615276
H        1.784536   -4.880844    4.363237
H        0.410509   -4.859916    3.241940
H        2.290595   -6.127685    2.210864
H        3.393791   -4.762709    2.469594
C        1.907167    0.226516    3.195958
C        3.332539    0.109627    2.607141
C        1.633497    1.679853    3.638751
H        1.853740   -0.414242    4.099208
C        4.398293    0.615298    3.602606
H        3.384751    0.677835    1.659928
H        3.551651   -0.935366    2.331969
C        2.692254    2.173632    4.648081
H        1.659349    2.335888    2.748280
H        0.624067    1.781298    4.077103
C        4.114383    2.053813    4.070993
H        5.400760    0.550429    3.140896
H        4.417567   -0.054120    4.486615
H        2.476842    3.218827    4.938356
H        2.620661    1.569652    5.574961
H        4.863075    2.374132    4.818865
H        4.214707    2.744033    3.209487
C       -1.375877    3.110950   -1.870370
C       -2.673417    2.275642   -1.966760
C       -1.703690    4.623487   -1.891457
H       -0.809738    2.887999   -2.794845
C       -3.463703    2.645765   -3.239933
H       -3.312441    2.455523   -1.083194
H       -2.424949    1.202574   -1.966901
C       -2.503502    4.994305   -3.161434
H       -2.306771    4.890738   -1.002711
H       -0.786076    5.236615   -1.845655
C       -3.784240    4.150929   -3.294479
H       -4.395048    2.051706   -3.287782
H       -2.865153    2.363669   -4.128628
H       -2.747362    6.072956   -3.147874
H       -1.863317    4.828417   -4.051049
H       -4.313913    4.403171   -4.231646
H       -4.474448    4.406867   -2.465288
H        0.267141    1.045842   -5.689693
H        0.835241    1.676603   -3.399860
C        3.041664   -0.149885   -1.869694
H        4.089838   -0.499840   -1.751061
H        2.569839   -0.739978   -2.684098
H        3.092536    0.904648   -2.227427
H        3.296272    4.854935   -3.564790
H       -1.690095   -2.533367   -4.275574
H       -1.322591    0.565347    0.024515

128
Int-s2-11
Ru       -0.062376   -0.606157   -0.795447
H        2.774327   -0.663838   -0.557177
P       -0.258115    1.697520   -0.829408
P        0.402269   -1.234523    1.605961
C       -1.321542   -2.578092   -4.433883
C       -1.000872   -2.179333   -3.109815
C       -0.447888   -0.874984   -2.777487
C       -0.132798   -0.091956   -3.929704
C       -0.423705   -0.493020   -5.241410
C       -1.050954   -1.731187   -5.506891
H       -1.292185   -2.027671   -6.532688
C       -1.098790   -3.077720   -1.988840
O       -0.628894   -2.666545   -0.872029
C       -1.692897   -4.465381   -2.050512
H       -1.139573   -5.105107   -2.761002
H       -2.742504   -4.433327   -2.393927
H       -1.654923   -4.927488   -1.053228
O        2.253826   -1.074878   -1.271860
C        1.233904    2.885062   -1.195618
H        0.873785    3.903766   -0.954795
C        1.706829    2.908231   -2.665704
H        2.045121    1.896118   -2.960848
H        0.876337    3.173063   -3.343445
C        2.867118    3.906537   -2.875548
H        2.499725    4.934095   -2.681254
C        4.052886    3.609496   -1.940263
H        4.852728    4.360306   -2.076670
H        4.494294    2.629080   -2.212493
C        3.596035    3.566276   -0.471272
H        3.267000    4.578614   -0.162111
H        4.440926    3.297311    0.190155
C        2.430490    2.575071   -0.272590
H        2.119293    2.569535    0.787180
H        2.781867    1.546679   -0.490577
C       -0.900223    2.461037    0.845154
H       -0.366176    1.829476    1.578281
C       -0.554336    3.936363    1.167018
H        0.531920    4.115777    1.090132
H       -1.036515    4.608703    0.433145
C       -1.016279    4.335294    2.587323
H       -0.440505    3.749690    3.331897
H       -0.774387    5.398732    2.771603
C       -2.517430    4.076642    2.798894
H       -2.813865    4.336962    3.831759
H       -3.101067    4.737939    2.127281
C       -2.860496    2.609521    2.488506
H       -3.946064    2.430924    2.601997
H       -2.357174    1.956918    3.230402
C       -2.411523    2.213483    1.065922
H       -2.995406    2.814835    0.344755
H       -2.654203    1.154807    0.864264
C       -1.214599   -1.142996    2.661881
H       -1.474307   -0.071652    2.540069
C       -2.356698   -1.956191    2.007351
H       -2.385658   -1.753057    0.923430
H       -2.149822   -3.038579    2.126350
C       -3.718306   -1.634969    2.659466
H       -3.977571   -0.577943    2.450082
H       -4.511956   -2.248610    2.193901
C       -3.693068   -1.858246    4.183073
H       -4.657697   -1.563072    4.635856
C       -2.532484   -1.087459    4.839056
H       -2.713100    0.001823    4.741093
C       -1.179514   -1.440014    4.179843
H       -0.363981   -0.896902    4.689079
H       -0.992600   -2.517668    4.342955
H       -2.489683   -1.301654    5.923358
H       -3.567727   -2.940442    4.389249
C        0.860438   -3.119368    1.712606
C        1.851227   -3.599945    0.624106
C        1.329258   -3.668208    3.082222
H       -0.115454   -3.581963    1.467531
C        1.925153   -5.141230    0.586286
H        2.865894   -3.208823    0.841071
H        1.564398   -3.203712   -0.359289
C        1.401513   -5.212327    3.067395
H        2.339086   -3.274150    3.313648
H        0.673110   -3.342585    3.904839
C        2.327498   -5.728042    1.951415
H        2.635567   -5.465990   -0.196989
H        0.932615   -5.538917    0.294051
H        1.741017   -5.581560    4.053344
H        0.381608   -5.618669    2.914642
H        2.318270   -6.833457    1.921218
H        3.370394   -5.429297    2.180966
C        1.694611   -0.514633    2.846556
C        3.128334   -0.551849    2.268597
C        1.389728    0.906665    3.363723
H        1.669255   -1.196608    3.719028
C        4.177823   -0.101256    3.308522
H        3.178197    0.131766    1.394476
H        3.379840   -1.563346    1.904711
C        2.419053    1.352445    4.425138
H        1.423793    1.616267    2.515691
H        0.369729    0.969073    3.782251
C        3.855977    1.293810    3.874576
H        5.187722   -0.112745    2.857878
H        4.196660   -0.836743    4.137331
H        2.182278    2.374235    4.775296
H        2.338189    0.690740    5.310755
H        4.583862    1.568647    4.659862
H        3.965367    2.046804    3.068415
C       -1.501082    2.373500   -2.152615
C       -2.821329    1.576512   -2.275765
C       -1.792109    3.893367   -2.143393
H       -0.948932    2.163647   -3.087941
C       -3.592996    1.992601   -3.545783
H       -3.462928    1.756331   -1.393761
H       -2.599975    0.497669   -2.293126
C       -2.571660    4.313904   -3.410469
H       -2.395989    4.156759   -1.253997
H       -0.860491    4.483825   -2.075809
C       -3.872698    3.506861   -3.572738
H       -4.540208    1.425653   -3.612559
H       -2.995984    1.711532   -4.436083
H       -2.788589    5.398201   -3.376458
H       -1.928925    4.150606   -4.299092
H       -4.387627    3.792872   -4.508752
H       -4.563091    3.764086   -2.743929
H       -0.161918    0.168953   -6.076812
H        0.367238    0.871598   -3.797419
C        2.969934   -0.971296   -2.517399
H        3.887151   -1.587926   -2.487189
H        2.291037   -1.347197   -3.294493
H        3.233634    0.075958   -2.753824
H        3.193380    3.886165   -3.932011
H       -1.763278   -3.566283   -4.612018
H       -1.585609   -0.397712   -0.443479

122
Int-s2-11a
Ru       -0.355154   -0.577362   -0.678773
P       -0.323311    1.719683   -0.864345
P        0.260017   -1.109300    1.713200
C       -1.545366   -2.756210   -4.217901
C       -1.280131   -2.274224   -2.909863
C       -0.672618   -0.979709   -2.640202
C       -0.248547   -0.301090   -3.823146
C       -0.482378   -0.788890   -5.116087
C       -1.162652   -2.008862   -5.329585
H       -1.358135   -2.369860   -6.344284
C       -1.477085   -3.083786   -1.736276
O       -1.038879   -2.620766   -0.627435
C       -2.129021   -4.446816   -1.735110
H       -1.571713   -5.154479   -2.374068
H       -3.157773   -4.392659   -2.133422
H       -2.160412   -4.841456   -0.709202
C        1.298733    2.697287   -1.236720
H        1.044774    3.770632   -1.132376
C        1.856420    2.482742   -2.660991
H        2.080926    1.407700   -2.804979
H        1.107285    2.759233   -3.424319
C        3.144318    3.302164   -2.896840
H        2.901476    4.382593   -2.845637
C        4.225152    2.975364   -1.850998
H        5.121619    3.602104   -2.011163
H        4.548931    1.923113   -1.980497
C        3.681671    3.163623   -0.423388
H        3.471451    4.238451   -0.251067
H        4.443597    2.870647    0.322791
C        2.388601    2.351578   -0.201978
H        2.017405    2.509876    0.826777
H        2.612351    1.269754   -0.285473
C       -0.907160    2.589862    0.766099
H       -0.356931    1.990250    1.515176
C       -0.542174    4.075899    1.002910
H        0.540586    4.246102    0.870800
H       -1.052974    4.717351    0.262017
C       -0.948825    4.532572    2.423334
H       -0.346272    3.975678    3.168547
H       -0.699253    5.601780    2.556364
C       -2.442573    4.288113    2.702018
H       -2.696651    4.588385    3.735327
H       -3.048718    4.928840    2.030349
C       -2.810492    2.813659    2.458777
H       -3.893505    2.653369    2.614992
H       -2.288596    2.180617    3.204829
C       -2.412340    2.361536    1.038552
H       -3.011944    2.939301    0.309574
H       -2.665308    1.296840    0.886784
C       -1.302743   -1.253179    2.840109
H       -1.603552   -0.185468    2.907254
C       -2.458393   -1.995131    2.130616
H       -2.573346   -1.610212    1.103568
H       -2.200620   -3.068065    2.033764
C       -3.779805   -1.859491    2.915795
H       -4.092374   -0.795784    2.915145
H       -4.581721   -2.420272    2.400574
C       -3.636696   -2.342154    4.370806
H       -4.578286   -2.184459    4.928565
C       -2.468271   -1.629261    5.075312
H       -2.704145   -0.550699    5.176192
C       -1.149843   -1.784885    4.284105
H       -0.334768   -1.273627    4.825781
H       -0.885977   -2.859249    4.253134
H       -2.338158   -2.018500    6.102333
H       -3.448242   -3.434712    4.374907
C        0.941182   -2.906440    1.554952
C        1.890629   -3.026248    0.334203
C        1.585576   -3.584314    2.785519
H        0.022949   -3.466181    1.292897
C        2.227146   -4.500259    0.028036
H        2.833038   -2.478882    0.529735
H        1.427099   -2.553797   -0.554427
C        1.921359   -5.063679    2.487186
H        2.521908   -3.062019    3.062268
H        0.924798   -3.527190    3.666652
C        2.836017   -5.203444    1.256207
H        2.916961   -4.561274   -0.833987
H        1.298472   -5.025081   -0.271345
H        2.393406   -5.527792    3.373178
H        0.979094   -5.618712    2.306418
H        3.026790   -6.270178    1.036687
H        3.821463   -4.748951    1.483245
C        1.506893   -0.385458    3.003038
C        2.956751   -0.279518    2.478940
C        1.078662    0.962653    3.621998
H        1.508491   -1.136323    3.818283
C        3.929356    0.160983    3.595656
H        2.994950    0.449340    1.649423
H        3.295848   -1.242777    2.062618
C        2.038044    1.395852    4.751681
H        1.084432    1.742547    2.836794
H        0.044813    0.915762    4.008248
C        3.490749    1.483477    4.249885
H        4.952861    0.252612    3.187217
H        3.971635   -0.630883    4.370451
H        1.713557    2.366601    5.170295
H        1.979538    0.661657    5.580207
H        4.171910    1.749726    5.078940
H        3.567798    2.301035    3.505367
C       -1.464157    2.432413   -2.251121
C       -2.845014    1.744555   -2.371064
C       -1.631206    3.968968   -2.308560
H       -0.907200    2.137205   -3.161269
C       -3.554720    2.168718   -3.674292
H       -3.482809    2.019055   -1.509952
H       -2.719919    0.650232   -2.340086
C       -2.339219    4.398693   -3.613209
H       -2.240299    4.309531   -1.449231
H       -0.657790    4.485819   -2.230735
C       -3.701044    3.698655   -3.775123
H       -4.546121    1.682847   -3.737125
H       -2.968204    1.796593   -4.537802
H       -2.463264    5.497746   -3.630026
H       -1.691948    4.142629   -4.476046
H       -4.168087    3.983350   -4.736171
H       -4.385372    4.051654   -2.977205
H       -0.135188   -0.207696   -5.979723
H        0.288992    0.645973   -3.733202
H        3.524734    3.114929   -3.918032
H       -2.030215   -3.730993   -4.351444
H       -1.859514   -0.272322   -0.427312

122
Int-12c
Ru       -0.018834    0.010254   -0.005902
H       -0.031485    0.007077    1.593765
P        2.236380   -0.014554    0.223710
P       -0.944886    2.307689    0.082179
C       -0.166816   -1.996212   -0.107052
C       -0.491307   -2.515298   -1.424990
C       -0.834688   -3.877727   -1.645048
C       -0.866923   -4.773722   -0.579401
C       -0.565871   -4.299728    0.719819
C       -0.230028   -2.958912    0.943917
H       -0.023588   -2.634424    1.968253
C       -0.436733   -1.549296   -2.504499
O       -0.144031   -0.339278   -2.224659
C       -0.686786   -1.910861   -3.953954
H       -0.554059   -1.018440   -4.582438
H       -1.710649   -2.300907   -4.095159
H        0.007967   -2.699319   -4.292831
C        3.004796   -0.191221    1.970245
H        4.092613   -0.294841    1.785375
C        2.507594   -1.463940    2.688449
H        1.421709   -1.347627    2.864630
H        2.624763   -2.357452    2.050019
C        3.231074   -1.675084    4.034872
H        4.309395   -1.855717    3.849159
C        3.071966   -0.450514    4.954352
H        3.637842   -0.592851    5.893519
H        2.005862   -0.349979    5.240193
C        3.524878    0.837421    4.242752
H        4.618688    0.792140    4.066411
H        3.349430    1.717522    4.888965
C        2.800682    1.027020    2.891608
H        3.153737    1.957946    2.412408
H        1.716389    1.147380    3.069454
C        3.085013    1.599588   -0.383972
H        2.686313    2.330519    0.350689
C        4.628236    1.660615   -0.317033
H        5.000033    1.357043    0.677903
H        5.056592    0.946563   -1.046572
C        5.140373    3.080449   -0.650547
H        4.796061    3.781340    0.136302
H        6.245816    3.098081   -0.622814
C        4.627776    3.564063   -2.019831
H        4.971177    4.596617   -2.215777
H        5.068200    2.930459   -2.815816
C        3.091477    3.478636   -2.101582
H        2.743438    3.780930   -3.106890
H        2.649047    4.199511   -1.384618
C        2.586568    2.058308   -1.773508
H        2.952047    1.364879   -2.552189
H        1.484150    2.007523   -1.805204
C       -1.151941    3.408700   -1.495941
H       -0.123347    3.781879   -1.679556
C       -1.553946    2.563709   -2.726171
H       -0.887809    1.691123   -2.829845
H       -2.577854    2.164503   -2.574580
C       -1.550980    3.408695   -4.017894
H       -0.516041    3.745688   -4.228320
H       -1.856550    2.783178   -4.877127
C       -2.469898    4.637411   -3.893611
H       -2.422175    5.255357   -4.809256
C       -2.099612    5.478694   -2.659087
H       -1.092737    5.918245   -2.807192
C       -2.090390    4.631445   -1.366234
H       -1.804196    5.273290   -0.515078
H       -3.122263    4.282607   -1.160602
H       -2.797533    6.329096   -2.545121
H       -3.520697    4.296531   -3.799099
C       -2.760803    1.707347    0.314045
C       -2.750326    0.259680   -0.234705
C       -3.322627    1.726741    1.750987
H       -3.423425    2.332832   -0.317921
C       -4.102957   -0.471827   -0.091416
H       -1.997284   -0.332459    0.383146
H       -2.440821    0.241316   -1.291366
C       -4.717784    1.069670    1.822378
H       -2.640674    1.161982    2.415004
H       -3.370982    2.761435    2.135147
C       -4.664351   -0.390729    1.338274
H       -3.993471   -1.523206   -0.412642
H       -4.823007    0.000404   -0.790705
H       -5.100474    1.119980    2.858411
H       -5.430780    1.641517    1.194594
H       -5.667205   -0.853498    1.381682
H       -4.015616   -0.975248    2.020216
C       -0.697883    3.696638    1.396357
C       -0.466720    3.158741    2.825229
C        0.474563    4.633031    1.013767
H       -1.634575    4.291088    1.392328
C       -0.308008    4.304014    3.848356
H        0.446798    2.539221    2.819919
H       -1.283384    2.492073    3.139488
C        0.647183    5.783975    2.028225
H        1.408637    4.036923    0.978774
H        0.338994    5.057334    0.004327
C        0.835903    5.257544    3.461453
H       -0.135288    3.882379    4.855869
H       -1.255965    4.876295    3.907886
H        1.502184    6.419374    1.731202
H       -0.251374    6.432470    1.992841
H        0.902865    6.097934    4.176766
H        1.799120    4.712855    3.524235
C        3.106004   -1.489815   -0.678626
C        3.118895   -1.320425   -2.215742
C        4.507538   -1.945581   -0.203026
H        2.393680   -2.306064   -0.446575
C        3.505649   -2.639059   -2.917923
H        3.866310   -0.549918   -2.489750
H        2.142713   -0.957746   -2.574277
C        4.922212   -3.259642   -0.905993
H        5.258335   -1.162987   -0.424367
H        4.532633   -2.108882    0.887275
C        4.881241   -3.138651   -2.439981
H        3.507483   -2.497286   -4.014945
H        2.736540   -3.405582   -2.696777
H        5.931820   -3.559820   -0.568598
H        4.232263   -4.066216   -0.587065
H        5.129390   -4.108759   -2.908863
H        5.660252   -2.421920   -2.769870
H       -0.603058   -4.995599    1.567505
H       -1.130851   -5.823978   -0.740234
H        2.843518   -2.583707    4.531826
H       -1.086723   -4.221792   -2.655539

122
TS-9
Ru        0.063544    0.164527   -0.046254
H        0.093472    0.194113    1.549990
P        2.285045   -0.002624    0.213715
P       -1.333298    2.225298    0.193738
C       -0.203065   -1.773478   -0.029841
C       -0.743431   -2.299040   -1.283454
C       -1.259932   -3.623797   -1.375807
C       -1.239448   -4.469710   -0.273205
C       -0.699228   -3.992287    0.950235
C       -0.193730   -2.696361    1.064271
H        0.198770   -2.363628    2.029397
C       -0.712393   -1.396015   -2.404594
O       -0.272570   -0.204121   -2.213024
C       -1.151163   -1.779529   -3.801960
H       -0.909409   -0.961367   -4.496298
H       -2.240496   -1.963937   -3.840145
H       -0.655290   -2.704514   -4.143604
C        3.088651    0.071647    1.953247
H        4.170890   -0.084290    1.770495
C        2.579306   -1.068605    2.860959
H        1.491570   -0.925619    3.008433
H        2.703560   -2.050271    2.369344
C        3.288901   -1.071768    4.230955
H        4.366654   -1.289472    4.087237
C        3.135198    0.284188    4.942630
H        3.683465    0.284197    5.902713
H        2.066715    0.444438    5.189120
C        3.624901    1.434322    4.044445
H        4.719396    1.338105    3.895181
H        3.463794    2.409122    4.541916
C        2.924833    1.428636    2.667575
H        3.331577    2.251381    2.052566
H        1.845585    1.631737    2.797302
C        3.108466    1.514769   -0.631470
H        2.775995    2.334658    0.039236
C        4.652999    1.546144   -0.679309
H        5.089631    1.345962    0.315704
H        5.015460    0.744963   -1.351697
C        5.161086    2.906690   -1.207027
H        4.883577    3.700325   -0.484342
H        6.265819    2.902353   -1.257869
C        4.559098    3.241792   -2.584656
H        4.903694    4.236370   -2.922990
H        4.931055    2.510320   -3.329966
C        3.019669    3.184825   -2.549275
H        2.604634    3.379822   -3.555471
H        2.642622    3.993702   -1.890507
C        2.513348    1.825132   -2.024967
H        2.798041    1.033427   -2.741970
H        1.409593    1.805812   -1.972978
C       -1.348109    3.498425   -1.253302
H       -0.288713    3.822907   -1.307100
C       -1.683574    2.811982   -2.597273
H       -1.057913    1.913842   -2.738588
H       -2.736517    2.464997   -2.576362
C       -1.517584    3.788980   -3.780365
H       -0.451087    4.079079   -3.864251
H       -1.778421    3.280173   -4.726691
C       -2.376212    5.053541   -3.594994
H       -2.212744    5.761627   -4.428174
C       -2.074515    5.734418   -2.247570
H       -1.036530    6.123268   -2.260229
C       -2.227876    4.755614   -1.060928
H       -1.982392    5.279722   -0.120663
H       -3.291402    4.453817   -0.982445
H       -2.733768    6.609713   -2.098442
H       -3.448053    4.772116   -3.627743
C       -3.187185    1.686261    0.199257
C       -3.335261    0.331120   -0.533194
C       -3.887133    1.618910    1.573560
H       -3.707878    2.462901   -0.396868
C       -4.813901   -0.088599   -0.672544
H       -2.781283   -0.441663    0.039005
H       -2.862231    0.375102   -1.528973
C       -5.373192    1.226658    1.420876
H       -3.384307    0.861027    2.204737
H       -3.813263    2.585245    2.102726
C       -5.529044   -0.118793    0.689933
H       -4.875595   -1.076638   -1.164045
H       -5.333026    0.628632   -1.340541
H       -5.850542    1.185008    2.417319
H       -5.902436    2.017490    0.851837
H       -6.598476   -0.367521    0.561295
H       -5.089980   -0.923205    1.312825
C       -1.132168    3.392555    1.702078
C       -1.047719    2.635937    3.047593
C        0.123168    4.284542    1.536083
H       -2.028073    4.047113    1.718792
C       -0.888409    3.607646    4.236479
H       -0.189066    1.941049    3.004388
H       -1.934866    2.004024    3.205400
C        0.291046    5.260839    2.720212
H        1.014035    3.628991    1.469209
H        0.084485    4.859692    0.594931
C        0.338519    4.521184    4.068593
H       -0.816168    3.033270    5.178451
H       -1.799598    4.233884    4.322449
H        1.204347    5.867750    2.577333
H       -0.559449    5.972144    2.723784
H        0.403406    5.243318    4.903246
H        1.258620    3.905327    4.112273
C        3.104089   -1.604115   -0.483422
C        2.982044   -1.682213   -2.022299
C        4.540969   -1.974539   -0.044703
H        2.417190   -2.367967   -0.065427
C        3.359201   -3.084769   -2.543529
H        3.666956   -0.941693   -2.481139
H        1.961323   -1.410866   -2.337469
C        4.928145   -3.376717   -0.569840
H        5.263140   -1.231643   -0.433198
H        4.640236   -1.967081    1.054505
C        4.778125   -3.483393   -2.098184
H        3.279939   -3.111277   -3.646356
H        2.629134   -3.822097   -2.155576
H        5.963627   -3.616833   -0.264301
H        4.275330   -4.131431   -0.087577
H        5.019540   -4.507734   -2.437170
H        5.513554   -2.810436   -2.583814
H       -0.683001   -4.654921    1.824696
H       -1.637843   -5.487013   -0.342479
H        2.886584   -1.886926    4.860432
H       -1.689912   -3.970664   -2.323484

122
Int-12
Ru       -0.204589    0.092270   -0.141958
P       -0.941459    2.237728   -0.806490
P        0.819418   -1.457651    1.299605
C        0.548510   -0.370669   -1.883294
C       -0.286566   -1.212125   -2.730405
C        0.144122   -1.638557   -4.017748
C        1.385954   -1.251109   -4.511712
C        2.213957   -0.421058   -3.712043
C        1.809372    0.005761   -2.444786
H        2.474895    0.646804   -1.856870
C       -1.568266   -1.555464   -2.167498
O       -1.842324   -1.105811   -0.999126
C       -2.598665   -2.408853   -2.875023
H       -2.205775   -3.420904   -3.081219
H       -2.885112   -1.970594   -3.847774
H       -3.495322   -2.496699   -2.244002
C        0.185803    3.685145   -0.258814
H       -0.296928    4.610064   -0.633922
C        1.592129    3.574613   -0.890921
H        2.044519    2.625035   -0.546929
H        1.528885    3.508810   -1.991832
C        2.495739    4.758196   -0.487018
H        2.076742    5.699864   -0.896411
C        2.611297    4.878337    1.043184
H        3.226958    5.754282    1.319323
H        3.136164    3.985711    1.437944
C        1.219031    4.973997    1.692741
H        0.741723    5.927532    1.388664
H        1.307412    5.007514    2.794680
C        0.309150    3.797349    1.277418
H       -0.683947    3.926809    1.744437
H        0.725490    2.845481    1.662120
C       -2.600723    2.735410    0.026231
H       -2.297260    2.762483    1.094843
C       -3.192056    4.120837   -0.317485
H       -2.430816    4.915978   -0.223260
H       -3.525110    4.124350   -1.373294
C       -4.401793    4.447456    0.586811
H       -4.053225    4.541678    1.635030
H       -4.826251    5.430191    0.309119
C       -5.481603    3.351836    0.507819
H       -6.315869    3.584126    1.195199
H       -5.911150    3.340126   -0.514131
C       -4.892043    1.963197    0.820549
H       -5.667139    1.182064    0.712424
H       -4.566934    1.937331    1.880837
C       -3.687219    1.639204   -0.087548
H       -4.039218    1.570818   -1.133713
H       -3.261107    0.650373    0.154547
C        0.300467   -0.607025    2.927185
H        0.984170    0.262398    2.977791
C       -1.121335   -0.045587    2.682287
H       -1.130680    0.594781    1.757191
H       -1.836083   -0.872022    2.508339
C       -1.610368    0.821327    3.862170
H       -0.980223    1.730405    3.926832
H       -2.645462    1.163726    3.679396
C       -1.524447    0.048557    5.192832
H       -1.843598    0.695148    6.030557
C       -0.100241   -0.485399    5.437930
H        0.593902    0.370149    5.558952
C        0.381403   -1.368364    4.265276
H        1.415394   -1.711552    4.452559
H       -0.252942   -2.275026    4.221648
H       -0.060587   -1.057776    6.382980
H       -2.232967   -0.803559    5.165978
C        0.182611   -3.262302    1.526994
C       -0.162298   -3.921708    0.171535
C        1.046239   -4.218259    2.383109
H       -0.779258   -3.098527    2.059137
C       -0.859714   -5.283977    0.370305
H        0.763827   -4.070161   -0.417744
H       -0.802643   -3.243222   -0.411913
C        0.339146   -5.576566    2.589068
H        2.010977   -4.398654    1.870183
H        1.289983   -3.772884    3.362672
C       -0.021447   -6.234833    1.244641
H       -1.069162   -5.747715   -0.611448
H       -1.843423   -5.117431    0.854168
H        0.981832   -6.247383    3.189163
H       -0.586173   -5.418379    3.178899
H       -0.560984   -7.185046    1.413043
H        0.912627   -6.494742    0.707193
C        2.711823   -1.640952    1.432344
C        3.273156   -2.327188    0.163378
C        3.435841   -0.300358    1.684098
H        2.898002   -2.301411    2.303576
C        4.802842   -2.513047    0.244218
H        3.018538   -1.709821   -0.718897
H        2.789166   -3.307526    0.005147
C        4.966232   -0.489096    1.761981
H        3.182273    0.400739    0.866728
H        3.076712    0.167722    2.618547
C        5.520337   -1.175667    0.500415
H        5.172410   -2.979106   -0.687668
H        5.044011   -3.218252    1.065438
H        5.454875    0.490750    1.916374
H        5.214460   -1.105929    2.649433
H        6.610879   -1.332268    0.593409
H        5.369801   -0.509745   -0.372407
C       -1.097320    2.567673   -2.693578
C       -2.298038    1.816636   -3.315342
C       -1.074017    4.028276   -3.203859
H       -0.177821    2.066156   -3.059895
C       -2.231972    1.841797   -4.856850
H       -3.239815    2.302756   -2.993293
H       -2.334367    0.777463   -2.950111
C       -1.008142    4.065456   -4.747950
H       -1.984300    4.560056   -2.868333
H       -0.215113    4.585909   -2.793422
C       -2.168652    3.284464   -5.391548
H       -3.106789    1.313689   -5.280258
H       -1.334312    1.282679   -5.186146
H       -1.007225    5.114690   -5.097660
H       -0.046009    3.623994   -5.076091
H       -2.069780    3.286673   -6.492743
H       -3.123664    3.798673   -5.161250
H        3.193037   -0.109399   -4.097464
H        1.720797   -1.577696   -5.501397
H        3.496364    4.638049   -0.942100
H        1.084870    0.922804    0.333050
H       -0.511693   -2.276791   -4.622736

124
TS-N2ass-alt
Ru       11.392968    6.204387    4.699347
H       12.825917    6.872855    4.976539
P       10.904505    8.360316    3.835468
P       12.251924    4.466562    6.105289
C       11.860039    5.503088    2.947156
C       10.795357    4.800332    2.238669
C       10.988291    4.276479    0.929576
C       12.213920    4.415676    0.286189
C       13.270894    5.080460    0.961599
C       13.102092    5.602170    2.245890
H       13.942431    6.104600    2.734492
C        9.568228    4.651257    2.980759
O        9.516834    5.177305    4.145954
C        8.359804    3.897459    2.469779
H        8.601982    2.836040    2.281142
H        7.996333    4.319239    1.515655
H        7.553305    3.952363    3.215691
N       10.863172    7.893266    7.693181
N       11.123381    8.544492    8.565673
C       12.314971    9.651510    3.929168
H       11.922706   10.565449    3.439553
C       13.560659    9.170722    3.151159
H       13.917651    8.239575    3.630211
H       13.302437    8.904616    2.110510
C       14.685523   10.226266    3.163727
H       14.347482   11.134195    2.624019
C       15.076945   10.607626    4.602601
H       15.853053   11.395079    4.599787
H       15.524532    9.724876    5.101670
C       13.845890   11.069537    5.402825
H       13.469905   12.019940    4.972835
H       14.124898   11.290113    6.449904
C       12.713252   10.019779    5.375361
H       11.846359   10.413274    5.935711
H       13.042732    9.098506    5.893758
C        9.520020    9.258491    4.817042
H       10.023764    9.426108    5.790876
C        9.059948   10.640682    4.301128
H        9.924237   11.304594    4.118902
H        8.543696   10.519249    3.329592
C        8.088902   11.310055    5.299262
H        8.631519   11.527579    6.241265
H        7.751585   12.284906    4.900745
C        6.880884   10.405550    5.607143
H        6.219769   10.887084    6.350949
H        6.277783   10.280277    4.685411
C        7.335080    9.019825    6.104440
H        6.460031    8.366624    6.278187
H        7.840247    9.134891    7.084845
C        8.303718    8.347315    5.109165
H        7.760969    8.132584    4.170269
H        8.645311    7.369028    5.490977
C       11.160161    4.426763    7.690667
H       11.198199    5.485171    8.016952
C        9.684080    4.113277    7.347122
H        9.343906    4.732451    6.499658
H        9.601046    3.059535    7.011099
C        8.768612    4.314167    8.573844
H        8.761316    5.388753    8.846361
H        7.726932    4.052011    8.311557
C        9.241733    3.489179    9.785194
H        8.603688    3.690980   10.665206
C       10.718007    3.779456   10.113768
H       10.819116    4.829256   10.455346
C       11.623599    3.557787    8.881547
H       12.675587    3.766571    9.147145
H       11.570659    2.489290    8.597895
H       11.060402    3.143946   10.951519
H        9.128623    2.410368    9.556133
C       12.314095    2.591501    5.625309
C       12.512995    2.350002    4.112007
C       13.313553    1.715332    6.421512
H       11.287615    2.254594    5.880271
C       12.359347    0.856290    3.754025
H       13.520545    2.696802    3.810201
H       11.801056    2.949846    3.527203
C       13.144123    0.218970    6.077326
H       14.347558    2.017749    6.165873
H       13.205361    1.857811    7.509128
C       13.313183   -0.034946    4.568933
H       12.526385    0.714606    2.670530
H       11.313911    0.543877    3.953733
H       13.870181   -0.381402    6.656623
H       12.136075   -0.115513    6.395316
H       13.145439   -1.102465    4.334856
H       14.359090    0.190227    4.278845
C       13.997484    4.776030    6.814729
C       15.045802    4.837754    5.680523
C       14.069920    6.054899    7.677747
H       14.230726    3.909195    7.463430
C       16.469463    5.068125    6.228616
H       14.765727    5.665799    5.001936
H       15.021445    3.914593    5.073474
C       15.494223    6.290476    8.225530
H       13.760526    6.914964    7.052990
H       13.358797    5.998179    8.521813
C       16.538855    6.338145    7.095797
H       17.188340    5.131819    5.390830
H       16.775734    4.193962    6.838339
H       15.518182    7.225929    8.814792
H       15.755789    5.472311    8.926877
H       17.554197    6.468115    7.513691
H       16.343820    7.223554    6.458103
C       10.439828    8.441944    1.968828
C        9.016300    7.898827    1.702227
C       10.640382    9.773122    1.205194
H       11.152957    7.703563    1.549465
C        8.775046    7.687244    0.192913
H        8.270580    8.624825    2.081045
H        8.850917    6.959691    2.254393
C       10.397607    9.574736   -0.308793
H        9.939412   10.539437    1.587008
H       11.657233   10.173824    1.353766
C        9.003641    8.988711   -0.597663
H        7.748862    7.310287    0.024066
H        9.467304    6.903723   -0.173341
H       10.529541   10.537135   -0.837468
H       11.170672    8.888356   -0.707923
H        8.877754    8.811926   -1.681750
H        8.230712    9.729240   -0.308569
H       14.243202    5.185190    0.463847
H       12.365920    4.015613   -0.721226
H       15.564489    9.844354    2.612102
H       10.162416    3.754625    0.430663

124
4alt
Ru       11.432160    6.301964    4.764961
H       12.897585    6.923036    4.863106
P       10.954425    8.364255    3.623334
P       12.369231    4.484106    6.064532
C       11.817099    5.367395    2.979657
C       10.748211    4.524264    2.488836
C       10.839629    3.812490    1.262268
C       11.983814    3.923878    0.472679
C       13.042145    4.752614    0.913415
C       12.957645    5.446685    2.128052
H       13.804658    6.069250    2.438027
C        9.563513    4.484037    3.331415
O        9.552305    5.199795    4.384867
C        8.340332    3.652198    3.011959
H        8.598671    2.583270    2.910128
H        7.888292    3.966547    2.054142
H        7.596808    3.770849    3.813230
N       10.861163    7.169497    6.395888
N       10.476216    7.694615    7.341125
C       12.344917    9.664467    3.784421
H       11.983198   10.560843    3.241093
C       13.654961    9.186083    3.116699
H       13.987853    8.266755    3.635573
H       13.484675    8.905956    2.061539
C       14.760468   10.259345    3.201960
H       14.454969   11.149742    2.615766
C       15.025558   10.678752    4.659196
H       15.789157   11.477249    4.700121
H       15.442160    9.814654    5.214521
C       13.726396   11.139564    5.344091
H       13.373311   12.073369    4.861476
H       13.915070   11.388374    6.404647
C       12.618252   10.068558    5.251175
H       11.701910   10.450798    5.734473
H       12.921044    9.166366    5.815551
C        9.469450    9.296274    4.390893
H        9.857000    9.504157    5.408843
C        9.074527   10.653095    3.765164
H        9.955803   11.305953    3.630777
H        8.646247   10.485699    2.757971
C        8.022898   11.373567    4.639028
H        8.480815   11.629236    5.615427
H        7.734730   12.331394    4.167207
C        6.781549   10.492958    4.875729
H        6.065821   11.010584    5.540600
H        6.258079   10.338669    3.910456
C        7.172354    9.123168    5.462687
H        6.277174    8.484449    5.578095
H        7.591539    9.263748    6.478650
C        8.218147    8.405732    4.583481
H        7.763707    8.179824    3.600507
H        8.500736    7.436879    5.027170
C       11.500122    4.395135    7.772444
H       11.553160    5.458198    8.077005
C        9.992996    4.066979    7.633684
H        9.545361    4.668064    6.823765
H        9.861193    3.004892    7.346507
C        9.252070    4.322141    8.963752
H        9.275295    5.408003    9.181098
H        8.186699    4.045160    8.858549
C        9.894187    3.553982   10.134423
H        9.376080    3.791223   11.081794
C       11.397049    3.870945   10.252330
H       11.525095    4.938928   10.520027
C       12.140838    3.585226    8.927951
H       13.211137    3.830303    9.042960
H       12.092090    2.501955    8.725612
H       11.853399    3.284591   11.071467
H        9.766104    2.464573    9.971199
C       12.197194    2.716126    5.309367
C       13.203886    2.417578    4.172309
C       12.171525    1.516605    6.286263
H       11.191759    2.790144    4.844717
C       12.846225    1.115166    3.425794
H       14.212520    2.294702    4.612699
H       13.254863    3.255559    3.460107
C       11.840852    0.194870    5.554992
H       13.156510    1.423063    6.785552
H       11.424482    1.669519    7.079534
C       12.800056   -0.084801    4.386492
H       13.578363    0.939216    2.616545
H       11.861616    1.240063    2.933752
H       11.853560   -0.640468    6.279523
H       10.804050    0.254605    5.166724
H       12.500175   -1.005257    3.852346
H       13.817673   -0.270240    4.785399
C       14.201914    4.717788    6.564932
C       15.143224    4.946770    5.357297
C       14.350422    5.913803    7.540589
H       14.502826    3.785176    7.086314
C       16.610232    5.128068    5.802039
H       14.798316    5.854537    4.826334
H       15.079115    4.120440    4.634155
C       15.812973    6.105059    7.995681
H       13.999730    6.825722    7.019343
H       13.709056    5.795239    8.429600
C       16.763765    6.287980    6.800288
H       17.248179    5.293962    4.914160
H       16.969490    4.190679    6.273316
H       15.877254    6.971639    8.679349
H       16.130667    5.219422    8.582513
H       17.810895    6.370185    7.145553
H       16.523730    7.241358    6.288467
C       10.695044    8.292425    1.725363
C        9.339838    7.648686    1.348557
C       10.901797    9.588887    0.905194
H       11.487507    7.575985    1.428639
C        9.269193    7.341081   -0.161936
H        8.519569    8.345428    1.608422
H        9.175321    6.728327    1.932779
C       10.835700    9.289699   -0.609871
H       10.120235   10.328107    1.162115
H       11.870771   10.062658    1.136365
C        9.512969    8.607359   -1.003569
H        8.286199    6.898772   -0.409864
H       10.031685    6.576469   -0.408272
H       10.972845   10.226157   -1.181830
H       11.682252    8.628251   -0.882265
H        9.511897    8.362916   -2.081767
H        8.676678    9.317078   -0.841895
H       13.943979    4.847382    0.295761
H       12.061858    3.381141   -0.474850
H       15.687377    9.880105    2.733153
H       10.006649    3.180823    0.930770

