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-7
Ru        0.007722    0.022396    0.016783
H        0.028921    0.068063    1.599873
P        2.406224   -0.001652    0.147548
P       -1.296951    2.101253   -0.187925
C       -0.187798   -3.958592   -1.681189
C       -0.096031   -2.569483   -1.414857
C        0.208816   -2.066518   -0.104025
C        0.388200   -3.038872    0.906111
C        0.292157   -4.418499    0.642545
C        0.012201   -4.886714   -0.654516
H       -0.061266   -5.960608   -0.854787
C       -0.313379   -1.570496   -2.462037
O       -0.198362   -0.342733   -2.175548
C       -0.650537   -1.950111   -3.888406
H       -0.712236   -1.041115   -4.503558
H       -1.619365   -2.478742   -3.929238
H        0.108828   -2.628872   -4.314653
O       -1.922685   -0.701811    0.117813
C        3.076903    0.096016    1.940352
H        4.176782    0.026512    1.825261
C        2.611708   -1.086305    2.817690
H        1.511879   -1.021817    2.922558
H        2.827672   -2.052298    2.328768
C        3.269587   -1.048002    4.213199
H        4.364989   -1.184739    4.107129
C        2.991291    0.284811    4.930804
H        3.509673    0.316628    5.906706
H        1.906967    0.360346    5.146366
C        3.415761    1.478504    4.056599
H        4.518606    1.474072    3.942104
H        3.157631    2.432420    4.552561
C        2.759753    1.424183    2.659352
H        3.096112    2.292731    2.065005
H        1.661891    1.509405    2.763211
C        3.321393    1.501655   -0.627711
H        2.900169    2.332359   -0.022571
C        4.859323    1.543837   -0.474794
H        5.167120    1.353498    0.568285
H        5.311462    0.743346   -1.090665
C        5.428250    2.901996   -0.941232
H        5.046298    3.703197   -0.277106
H        6.528705    2.904194   -0.833862
C        5.025193    3.208777   -2.394013
H        5.404135    4.201177   -2.699777
H        5.503089    2.468806   -3.066975
C        3.496952    3.138089   -2.568826
H        3.225631    3.308538   -3.626735
H        3.028508    3.958237   -1.987658
C        2.922677    1.786094   -2.092927
H        3.310173    0.987105   -2.750557
H        1.824250    1.767348   -2.192629
C       -0.657511    3.473673   -1.390330
H        0.401746    3.601238   -1.086896
C       -0.671544    3.004617   -2.866047
H       -0.194019    2.014852   -2.965764
H       -1.722032    2.877903   -3.189729
C       -0.007665    4.037315   -3.801417
H        1.065037    4.129452   -3.545653
H       -0.051528    3.676090   -4.845786
C       -0.674209    5.419532   -3.682405
H       -0.155381    6.158493   -4.320469
C       -0.694709    5.892729   -2.218217
H        0.344708    6.069794   -1.875537
C       -1.361189    4.851083   -1.291664
H       -1.369182    5.234218   -0.257572
H       -2.422334    4.745515   -1.591660
H       -1.221675    6.860975   -2.130175
H       -1.715544    5.356193   -4.057210
C       -3.109426    1.949718   -0.846067
C       -3.272860    0.899998   -1.973947
C       -4.217637    1.756175    0.212754
H       -3.270523    2.954982   -1.289752
C       -4.666448    1.007922   -2.626491
H       -3.126955   -0.096882   -1.523924
H       -2.488083    1.011594   -2.738479
C       -5.618967    1.842796   -0.433802
H       -4.090813    0.769425    0.692478
H       -4.147987    2.521962    1.004762
C       -5.787023    0.836058   -1.585480
H       -4.763628    0.248580   -3.424861
H       -4.777226    1.995984   -3.120242
H       -6.393296    1.682408    0.339443
H       -5.774734    2.869478   -0.823903
H       -6.781228    0.951642   -2.056040
H       -5.745947   -0.193123   -1.177512
C       -1.482496    3.105834    1.434550
C       -1.886325    2.220588    2.637486
C       -0.193140    3.883593    1.792602
H       -2.294153    3.838426    1.243746
C       -2.085219    3.058975    3.917355
H       -1.089920    1.468800    2.795140
H       -2.801850    1.648533    2.420279
C       -0.377551    4.729906    3.071408
H        0.623670    3.155307    1.950645
H        0.129751    4.540091    0.966944
C       -0.824641    3.869489    4.266416
H       -2.362176    2.395370    4.757274
H       -2.937725    3.753755    3.774238
H        0.563502    5.261437    3.305946
H       -1.139128    5.512745    2.880045
H       -1.001106    4.503727    5.154762
H       -0.007856    3.170276    4.535385
C        3.309368   -1.580936   -0.499319
C        3.328584   -1.654607   -2.043682
C        4.712764   -1.927905    0.056313
H        2.619577   -2.370970   -0.149008
C        3.747468   -3.059343   -2.525350
H        4.055120   -0.917471   -2.437102
H        2.343511   -1.382975   -2.458487
C        5.143178   -3.334811   -0.420966
H        5.459817   -1.187684   -0.285185
H        4.727620   -1.906330    1.159054
C        5.121928   -3.456121   -1.955651
H        3.766895   -3.088291   -3.630850
H        2.983450   -3.792525   -2.200562
H        6.150366   -3.568514   -0.028631
H        4.453975   -4.085946    0.013202
H        5.387902   -4.484096   -2.263303
H        5.898101   -2.789848   -2.383484
H        0.427732   -5.136192    1.460898
H        0.598122   -2.716898    1.929802
C       -2.414435   -1.302011    1.292338
H       -3.465969   -1.615093    1.106553
H       -1.848935   -2.212450    1.591548
H       -2.414664   -0.617650    2.169876
H        2.906417   -1.897275    4.820804
H       -0.429289   -4.309338   -2.691136
H        0.806642    1.399440    0.268634

128
Int-10
Ru        0.854449   -0.728670   -0.740091
H        2.246842   -0.122734   -1.241119
P        0.119702    1.555131   -0.684799
P        0.833024   -1.591312    1.700607
C        0.679865   -0.839471   -2.774420
C       -0.378897   -1.741276   -3.171493
C       -0.602349   -2.105692   -4.525938
C        0.210339   -1.588922   -5.532742
C        1.259791   -0.712770   -5.177495
C        1.488188   -0.360231   -3.839144
H        2.331762    0.300982   -3.618925
C       -1.218387   -2.198180   -2.091215
O       -0.975020   -1.740288   -0.919409
C       -2.399997   -3.120155   -2.263820
H       -2.905742   -3.259186   -1.297566
H       -2.071075   -4.104722   -2.640549
H       -3.121333   -2.715354   -2.995602
C        1.559567    2.817336   -0.903872
H        1.053548    3.802128   -0.913636
C        2.335705    2.697432   -2.232677
H        2.880756    1.734573   -2.246485
H        1.649762    2.683595   -3.097171
C        3.354356    3.846901   -2.391345
H        2.810238    4.810824   -2.453304
C        4.340278    3.893104   -1.209984
H        5.031918    4.749070   -1.314278
H        4.966746    2.978770   -1.225452
C        3.590333    3.967380    0.132276
H        3.064148    4.940740    0.203409
H        4.303797    3.935952    0.976458
C        2.560320    2.825156    0.273307
H        2.036086    2.919295    1.240779
H        3.095146    1.856329    0.302788
C       -0.717808    2.336857    0.883612
H       -0.103133    1.898798    1.698200
C       -0.677280    3.878470    1.042305
H        0.350305    4.267571    0.955060
H       -1.261908    4.350304    0.230584
C       -1.260601    4.326761    2.401036
H       -0.618313    3.937896    3.216762
H       -1.225231    5.429566    2.474486
C       -2.696612    3.815840    2.601138
H       -3.080898    4.114015    3.593805
H       -3.361024    4.289358    1.850745
C       -2.753093    2.287455    2.436762
H       -3.794206    1.927301    2.532878
H       -2.179752    1.814976    3.259431
C       -2.167728    1.838870    1.080415
H       -2.803879    2.259083    0.279154
H       -2.217232    0.740407    0.978181
C       -0.631013   -1.198826    2.904140
H       -0.721471   -0.095341    2.848974
C       -1.959105   -1.807972    2.388840
H       -2.121920   -1.539017    1.330630
H       -1.880354   -2.911003    2.420576
C       -3.166949   -1.395241    3.256533
H       -3.331193   -0.304838    3.169240
H       -4.082768   -1.881392    2.871612
C       -2.950207   -1.756017    4.737150
H       -3.801061   -1.407374    5.350992
C       -1.630238   -1.161255    5.258911
H       -1.701174   -0.054797    5.258649
C       -0.428340   -1.592429    4.388913
H        0.497396   -1.157613    4.802434
H       -0.316944   -2.691444    4.468960
H       -1.457144   -1.462111    6.308941
H       -2.916757   -2.858974    4.843332
C        0.848558   -3.520076    1.890732
C       -0.028226   -4.248063    0.841260
C        2.238912   -4.192228    1.953760
H        0.380779   -3.665058    2.886923
C       -0.163133   -5.748093    1.176277
H        0.451763   -4.108749   -0.143162
H       -1.026656   -3.788619    0.770321
C        2.114906   -5.698763    2.274573
H        2.737804   -4.056482    0.977269
H        2.874153   -3.722412    2.724708
C        1.213287   -6.430184    1.265274
H       -0.789840   -6.244903    0.412073
H       -0.693438   -5.872557    2.143592
H        3.122031   -6.155323    2.299230
H        1.691991   -5.819651    3.293058
H        1.106558   -7.495320    1.543576
H        1.692783   -6.408163    0.266909
C        2.330494   -1.048484    2.767230
C        3.680797   -1.161433    2.019235
C        2.185597    0.392442    3.312247
H        2.351991   -1.746200    3.629526
C        4.865705   -0.818327    2.946354
H        3.672677   -0.453593    1.167673
H        3.815767   -2.159966    1.577009
C        3.360928    0.762653    4.243889
H        2.163137    1.091995    2.455693
H        1.234403    0.530294    3.853936
C        4.722386    0.592356    3.545631
H        5.815396   -0.904763    2.386961
H        4.917163   -1.562878    3.766253
H        3.239526    1.800250    4.606773
H        3.326651    0.112116    5.140966
H        5.546891    0.802113    4.251693
H        4.807788    1.340080    2.731852
C       -0.961911    2.041534   -2.202002
C       -2.269587    1.223624   -2.317061
C       -1.261105    3.533751   -2.473555
H       -0.301480    1.675767   -3.015129
C       -2.892594    1.383670   -3.719975
H       -3.001002    1.576470   -1.566498
H       -2.076791    0.163811   -2.095788
C       -1.889106    3.715804   -3.874969
H       -1.969824    3.915895   -1.713256
H       -0.351155    4.154655   -2.398818
C       -3.161093    2.864749   -4.047243
H       -3.831275    0.802214   -3.784302
H       -2.202464    0.954021   -4.472289
H       -2.112608    4.784620   -4.050638
H       -1.145142    3.420244   -4.641370
H       -3.557352    2.971048   -5.073887
H       -3.947575    3.248891   -3.366523
H        1.916755   -0.311394   -5.958662
H        0.044602   -1.862371   -6.579680
H        3.900625    3.734287   -3.345938
H        2.235056   -0.106910   -0.161246
O        1.748012   -2.597812   -0.887758
C        2.932840   -2.731373   -1.631603
H        2.820792   -2.427501   -2.696690
H        3.784950   -2.140330   -1.214245
H        3.243009   -3.799929   -1.622239
H       -1.414897   -2.797888   -4.776163

128
TS-s3-11
Ru        0.796835   -0.794088   -0.740398
H        3.393526    0.133632   -1.208539
P        0.116914    1.496451   -0.700202
P        0.841030   -1.548619    1.742629
C        0.629236   -0.893197   -2.750593
C       -0.532019   -1.666063   -3.146970
C       -0.794797   -2.015150   -4.498915
C        0.077223   -1.597162   -5.502752
C        1.215389   -0.833568   -5.151276
C        1.477220   -0.491044   -3.816880
H        2.388579    0.074988   -3.596395
C       -1.388123   -2.006276   -2.049549
O       -1.024754   -1.568021   -0.878737
C       -2.668462   -2.791212   -2.127846
H       -3.152071   -2.819196   -1.139994
H       -2.476874   -3.829545   -2.455818
H       -3.369252   -2.345041   -2.856184
C        1.573465    2.742914   -0.922908
H        1.067249    3.728011   -0.906022
C        2.317802    2.651886   -2.273097
H        2.858090    1.690244   -2.334694
H        1.610894    2.664381   -3.120314
C        3.336271    3.802697   -2.422387
H        2.794300    4.769703   -2.448392
C        4.344688    3.816316   -1.258988
H        5.041512    4.668562   -1.359484
H        4.963149    2.897633   -1.304417
C        3.620575    3.871849    0.098476
H        3.101315    4.847055    0.193502
H        4.349582    3.824443    0.928575
C        2.586215    2.733976    0.243484
H        2.067709    2.832559    1.213610
H        3.111089    1.761411    0.270714
C       -0.697336    2.277676    0.880450
H       -0.060094    1.846131    1.680687
C       -0.670073    3.819260    1.035604
H        0.351248    4.219420    0.923971
H       -1.279082    4.283344    0.236970
C       -1.227058    4.262795    2.407131
H       -0.560562    3.883538    3.207671
H       -1.204261    5.366117    2.478136
C       -2.651374    3.734039    2.642348
H       -3.015397    4.029926    3.643322
H       -3.339280    4.197818    1.907135
C       -2.693789    2.204546    2.482074
H       -3.728455    1.833112    2.602453
H       -2.097394    1.739778    3.292671
C       -2.135650    1.761310    1.112543
H       -2.798136    2.171465    0.328295
H       -2.170941    0.662436    1.011500
C       -0.661646   -1.247598    2.923053
H       -0.792365   -0.147344    2.895710
C       -1.959171   -1.887190    2.369216
H       -2.108989   -1.600449    1.314209
H       -1.847672   -2.988354    2.381481
C       -3.195435   -1.526068    3.220210
H       -3.385680   -0.437998    3.152068
H       -4.090931   -2.026739    2.806801
C       -2.998924   -1.913019    4.696995
H       -3.871101   -1.600953    5.300604
C       -1.706035   -1.295244    5.258320
H       -1.808358   -0.191541    5.283036
C       -0.476119   -1.671059    4.401859
H        0.428545   -1.220771    4.844145
H       -0.334365   -2.768130    4.458243
H       -1.544944   -1.616666    6.304199
H       -2.937869   -3.016851    4.779667
C        0.932873   -3.479301    1.903893
C        0.128948   -4.199411    0.793480
C        2.343811   -4.101389    2.006608
H        0.426572   -3.678811    2.870645
C        0.040973   -5.716873    1.059673
H        0.639257   -4.008177   -0.166013
H       -0.883813   -3.775631    0.699202
C        2.263148   -5.621399    2.270776
H        2.880833   -3.912589    1.059450
H        2.925955   -3.631218    2.818416
C        1.438479   -6.347740    1.193542
H       -0.526482   -6.207170    0.246467
H       -0.530645   -5.899082    1.993227
H        3.283856   -6.043615    2.328178
H        1.797131   -5.794358    3.262499
H        1.360011   -7.425846    1.427470
H        1.964444   -6.271647    0.221224
C        2.286476   -0.965746    2.866682
C        3.647084   -0.993159    2.130224
C        2.063565    0.454603    3.438649
H        2.330851   -1.678882    3.715526
C        4.804756   -0.608641    3.074994
H        3.606166   -0.271892    1.292936
H        3.836094   -1.974592    1.669416
C        3.209452    0.866555    4.389069
H        2.014445    1.169993    2.595593
H        1.101432    0.534409    3.972662
C        4.584116    0.780348    3.701276
H        5.763271   -0.634405    2.524251
H        4.887287   -1.365726    3.880894
H        3.031530    1.889104    4.771260
H        3.200524    0.197070    5.272738
H        5.390338    1.018004    4.419665
H        4.637946    1.547994    2.903430
C       -0.957721    2.022085   -2.216054
C       -2.329972    1.312087   -2.294213
C       -1.151483    3.525179   -2.528027
H       -0.337820    1.586453   -3.026338
C       -2.949237    1.469988   -3.699292
H       -3.022761    1.758630   -1.556988
H       -2.233223    0.248935   -2.031629
C       -1.772791    3.711938   -3.931992
H       -1.826042    3.977669   -1.775456
H       -0.201297    4.084021   -2.476888
C       -3.106061    2.955062   -4.076107
H       -3.930520    0.960868   -3.737868
H       -2.299707    0.962033   -4.438804
H       -1.915982    4.788977   -4.138591
H       -1.056841    3.338871   -4.691244
H       -3.495948    3.056840   -5.105646
H       -3.859363    3.419821   -3.408318
H        1.912305   -0.515731   -5.936655
H       -0.110494   -1.860375   -6.548707
H        3.863382    3.713423   -3.390132
H        3.153076   -0.543655   -0.950467
O        2.078676   -2.367221   -0.731686
C        2.677156   -2.961937   -1.864586
H        1.932244   -3.287537   -2.619659
H        3.386680   -2.277801   -2.384127
H        3.252696   -3.855394   -1.539221
H       -1.679008   -2.614086   -4.749082

126
Int-s3-12c
Ru        0.550080   -0.751211   -0.660988
P        0.127171    1.476220   -0.848456
P        0.757528   -1.459765    1.857376
C        0.256745   -1.108369   -2.615158
C       -1.025983   -1.741691   -2.873585
C       -1.381987   -2.253954   -4.150202
C       -0.500330   -2.126876   -5.221754
C        0.737175   -1.472180   -5.018063
C        1.094490   -0.969207   -3.759239
H        2.064452   -0.472311   -3.657502
C       -1.910334   -1.754721   -1.739247
O       -1.462757   -1.210588   -0.654583
C       -3.307049   -2.321868   -1.731122
H       -3.777003   -2.140575   -0.753011
H       -3.297557   -3.410595   -1.923023
H       -3.933330   -1.862822   -2.517193
C        1.719841    2.516335   -1.071242
H        1.366415    3.561790   -1.180204
C        2.490938    2.126185   -2.350996
H        2.813882    1.074789   -2.248645
H        1.838296    2.166791   -3.240722
C        3.727078    3.025809   -2.561465
H        3.396718    4.070510   -2.732739
C        4.665990    2.982267   -1.342205
H        5.524058    3.663900   -1.488385
H        5.085714    1.961229   -1.245780
C        3.908162    3.339992   -0.050905
H        3.594069    4.402583   -0.095767
H        4.575407    3.248933    0.826303
C        2.662357    2.449926    0.147111
H        2.137646    2.758233    1.069338
H        2.968547    1.396612    0.287902
C       -0.648645    2.321202    0.694665
H        0.125067    2.093946    1.457492
C       -0.829335    3.856514    0.643228
H        0.096497    4.361457    0.315671
H       -1.609318    4.108771   -0.100652
C       -1.260348    4.410521    2.019808
H       -0.441713    4.243984    2.748263
H       -1.404582    5.505033    1.955496
C       -2.541702    3.726417    2.530145
H       -2.807233    4.105589    3.534045
H       -3.385094    3.990810    1.861003
C       -2.379347    2.194886    2.555105
H       -3.321335    1.713402    2.877568
H       -1.614053    1.925479    3.311321
C       -1.951513    1.644990    1.178001
H       -2.765357    1.836757    0.455120
H       -1.816227    0.551344    1.209952
C       -0.750387   -1.441449    3.067960
H       -0.984683   -0.362172    3.162929
C       -1.994855   -2.125772    2.452917
H       -2.182897   -1.737709    1.437996
H       -1.796240   -3.210879    2.346319
C       -3.241027   -1.947126    3.346131
H       -3.501509   -0.870753    3.395837
H       -4.108353   -2.457658    2.887367
C       -2.997799   -2.476840    4.770491
H       -3.882462   -2.299847    5.409688
C       -1.748145   -1.827358    5.390696
H       -1.936964   -0.745455    5.541352
C       -0.503004   -1.998312    4.491216
H        0.359645   -1.507987    4.973618
H       -0.254057   -3.076366    4.429664
H       -1.546733   -2.251190    6.392157
H       -2.854227   -3.575378    4.729577
C        1.025644   -3.376299    1.755738
C        0.351826   -3.942891    0.481259
C        2.482295   -3.879523    1.842193
H        0.487340   -3.785298    2.634921
C        0.414647   -5.484500    0.436844
H        0.872266   -3.532128   -0.407858
H       -0.696144   -3.606526    0.409082
C        2.546067   -5.422684    1.804568
H        3.057451   -3.467226    0.991650
H        2.965508   -3.521670    2.768061
C        1.862496   -5.993498    0.549480
H       -0.053679   -5.851496   -0.495147
H       -0.183872   -5.898249    1.274107
H        3.600231   -5.752964    1.856008
H        2.046213   -5.828938    2.707335
H        1.886233   -7.098829    0.564439
H        2.428706   -5.677328   -0.349197
C        2.138004   -0.853172    3.058818
C        3.543534   -0.744044    2.421029
C        1.758992    0.514453    3.680602
H        2.186190   -1.603548    3.875134
C        4.595078   -0.290235    3.455844
H        3.501670   -0.027116    1.583633
H        3.850967   -1.697818    1.969652
C        2.805607    0.987419    4.712439
H        1.686363    1.263032    2.867085
H        0.766399    0.480271    4.162002
C        4.217183    1.053084    4.104025
H        5.586718   -0.218933    2.971634
H        4.689573   -1.061809    4.247197
H        2.510653    1.972360    5.120187
H        2.809916    0.283312    5.568899
H        4.957213    1.338842    4.874356
H        4.242797    1.848196    3.332109
C       -0.891225    2.028765   -2.391302
C       -2.399085    1.706764   -2.267456
C       -0.720579    3.478126   -2.911089
H       -0.472919    1.345007   -3.156337
C       -3.114059    1.864021   -3.626215
H       -2.862082    2.406966   -1.544968
H       -2.549841    0.692113   -1.867233
C       -1.434015    3.654237   -4.271817
H       -1.147535    4.195126   -2.184711
H        0.342470    3.745644   -3.029953
C       -2.925763    3.282097   -4.194980
H       -4.190215    1.634636   -3.514007
H       -2.703439    1.120455   -4.337187
H       -1.312827    4.695672   -4.623573
H       -0.935684    3.009090   -5.022537
H       -3.395252    3.367212   -5.192261
H       -3.447922    4.007806   -3.539200
H        1.431825   -1.361636   -5.860022
H       -0.762191   -2.521287   -6.208954
H        4.265746    2.714924   -3.475721
O        2.470470   -1.200116   -0.480959
C        3.429334   -1.541690   -1.462693
H        3.007713   -2.098151   -2.323348
H        3.946476   -0.640883   -1.861861
H        4.210728   -2.175608   -0.991380
H       -2.351340   -2.747988   -4.290236

126
TS-s3-12
Ru        0.846101   -0.672607   -0.683605
P        0.829198    1.702368   -0.484630
P        0.104098   -1.614344    1.620943
C        1.136332   -0.603587   -2.686233
C       -0.055316   -1.020064   -3.401557
C       -0.086604   -1.189123   -4.813248
C        1.060287   -0.947346   -5.564150
C        2.242365   -0.539910   -4.900379
C        2.273894   -0.371861   -3.508767
H        3.223537   -0.078377   -3.049232
C       -1.195503   -1.184260   -2.556438
O       -1.018310   -0.938538   -1.289978
C       -2.585952   -1.556857   -2.992808
H       -3.277752   -1.485810   -2.140180
H       -2.612060   -2.591564   -3.380450
H       -2.944338   -0.896108   -3.802152
C        2.607993    2.371480   -0.163029
H        2.509229    3.472465   -0.232057
C        3.627080    1.928820   -1.233597
H        3.740218    0.827354   -1.184647
H        3.260642    2.159233   -2.248628
C        5.005638    2.586227   -1.011067
H        4.910572    3.682898   -1.142933
C        5.552184    2.288226    0.396475
H        6.515453    2.806054    0.556966
H        5.760291    1.202899    0.482155
C        4.535852    2.694023    1.478815
H        4.419225    3.796567    1.476095
H        4.910449    2.422818    2.483368
C        3.156792    2.041438    1.240705
H        2.454986    2.368972    2.027840
H        3.251588    0.943069    1.343320
C       -0.109746    2.626665    0.929975
H        0.215122    2.038835    1.815141
C        0.251406    4.109410    1.189975
H        1.340940    4.249328    1.292647
H       -0.063617    4.721689    0.324381
C       -0.449504    4.646906    2.457283
H       -0.070732    4.097039    3.342286
H       -0.182120    5.708871    2.610768
C       -1.976337    4.480593    2.371535
H       -2.458019    4.831739    3.302474
H       -2.366556    5.120457    1.554766
C       -2.352153    3.014810    2.089570
H       -3.447634    2.914441    1.977137
H       -2.068272    2.393908    2.963137
C       -1.644434    2.474737    0.828037
H       -2.012048    3.044803   -0.045176
H       -1.914424    1.419487    0.650521
C       -1.467111   -0.977260    2.551257
H       -1.269029    0.106842    2.675262
C       -2.737712   -1.126149    1.678167
H       -2.564634   -0.709858    0.670668
H       -2.949491   -2.203441    1.537073
C       -3.973202   -0.477685    2.338045
H       -3.821292    0.616493    2.407848
H       -4.862006   -0.630327    1.697636
C       -4.224666   -1.042964    3.747653
H       -5.080293   -0.530709    4.225072
C       -2.964894   -0.917764    4.623102
H       -2.747599    0.154799    4.801177
C       -1.739523   -1.578491    3.952854
H       -0.862203   -1.482969    4.614969
H       -1.937637   -2.663992    3.857733
H       -3.137257   -1.370478    5.617316
H       -4.503844   -2.112767    3.666968
C       -0.377864   -3.488427    1.505143
C       -1.083466   -3.838253    0.171064
C        0.744903   -4.515750    1.775872
H       -1.120135   -3.606799    2.321408
C       -1.656054   -5.271200    0.206662
H       -0.341010   -3.746202   -0.640591
H       -1.888158   -3.118682   -0.051183
C        0.182886   -5.954561    1.808414
H        1.498276   -4.427862    0.972272
H        1.250531   -4.311568    2.736259
C       -0.559270   -6.308256    0.507399
H       -2.148039   -5.501194   -0.757027
H       -2.444749   -5.339981    0.984547
H        1.005441   -6.670766    1.992901
H       -0.515899   -6.053693    2.664384
H       -0.989314   -7.325251    0.571914
H        0.164741   -6.321143   -0.330951
C        1.389955   -1.598907    3.044664
C        2.804983   -1.948001    2.524865
C        1.441608   -0.243025    3.787430
H        1.078103   -2.379800    3.768287
C        3.840521   -1.983373    3.667972
H        3.104910   -1.182578    1.781038
H        2.801828   -2.906013    1.982937
C        2.471183   -0.265257    4.938453
H        1.717468    0.547735    3.065148
H        0.452867    0.034825    4.189730
C        3.876171   -0.654871    4.444639
H        4.841317   -2.220335    3.261796
H        3.583648   -2.806954    4.364349
H        2.496515    0.720812    5.438682
H        2.138769   -0.995122    5.703869
H        4.580079   -0.719504    5.294769
H        4.260927    0.143602    3.778928
C        0.440119    2.608609   -2.140249
C       -1.020751    2.413940   -2.610910
C        0.851319    4.087113   -2.329996
H        1.068048    1.998610   -2.820994
C       -1.177036    2.813891   -4.093764
H       -1.693698    3.048951   -2.003691
H       -1.341475    1.371353   -2.456387
C        0.703944    4.502339   -3.812160
H        0.208277    4.741848   -1.711257
H        1.891073    4.267608   -2.005510
C       -0.726367    4.267429   -4.332252
H       -2.228605    2.682839   -4.410667
H       -0.570628    2.127411   -4.716310
H        0.990169    5.563532   -3.935036
H        1.415906    3.911606   -4.422219
H       -0.791215    4.522739   -5.405971
H       -1.419928    4.953077   -3.804625
H        3.154456   -0.365922   -5.484584
H        1.053036   -1.077173   -6.651211
H        5.715980    2.239088   -1.783849
H       -1.011442   -1.514453   -5.304890
O        1.524811   -2.606364   -0.698314
C        2.873612   -2.532866   -1.081399
H        3.025754   -2.682606   -2.171819
H        3.360425   -1.551243   -0.816795
H        3.465231   -3.296842   -0.528837

126
Int-s3-12csigma
Ru        0.363232   -0.617526   -0.801817
P        0.441621    1.732789   -0.603059
P       -0.334880   -1.543358    1.533904
C        0.516417   -0.520267   -2.814741
C       -0.710515   -0.905401   -3.483788
C       -0.797950   -1.069169   -4.892068
C        0.322797   -0.851340   -5.689787
C        1.532970   -0.458763   -5.072523
C        1.621298   -0.295439   -3.683153
H        2.585663    0.011166   -3.263893
C       -1.838604   -1.054158   -2.602875
O       -1.635731   -0.844918   -1.350241
C       -3.237957   -1.399109   -3.047276
H       -3.914851   -1.396289   -2.180623
H       -3.264054   -2.398778   -3.516756
H       -3.609046   -0.678647   -3.797596
C        2.217657    2.411126   -0.304705
H        2.102617    3.512322   -0.315661
C        3.212225    2.040299   -1.425543
H        3.332858    0.940171   -1.447227
H        2.818934    2.331295   -2.415154
C        4.592559    2.693582   -1.199682
H        4.490085    3.795635   -1.263400
C        5.176312    2.316632    0.173557
H        6.143837    2.825500    0.337482
H        5.386216    1.228280    0.192381
C        4.188905    2.660934    1.302719
H        4.073380    3.762024    1.361777
H        4.590302    2.337042    2.280981
C        2.803915    2.020093    1.067312
H        2.121136    2.313760    1.884270
H        2.893863    0.917709    1.118417
C       -0.482239    2.617785    0.846724
H       -0.160849    1.995146    1.708504
C       -0.104262    4.086733    1.157084
H        0.986281    4.209330    1.269123
H       -0.407850    4.732061    0.311541
C       -0.801989    4.591509    2.439634
H       -0.431528    4.009195    3.307177
H       -0.522138    5.644760    2.627301
C       -2.330381    4.446155    2.346856
H       -2.809538    4.774690    3.287338
H       -2.711899    5.114675    1.549113
C       -2.721528    2.993799    2.020683
H       -3.817948    2.908160    1.904767
H       -2.445520    2.344868    2.876181
C       -2.018923    2.485976    0.743019
H       -2.381445    3.089603   -0.109177
H       -2.299872    1.440351    0.528392
C       -1.954513   -0.930084    2.408622
H       -1.781764    0.159062    2.520870
C       -3.208884   -1.115299    1.519615
H       -3.027444   -0.719021    0.507016
H       -3.404093   -2.198454    1.400343
C       -4.463181   -0.470850    2.147762
H       -4.325847    0.626404    2.200952
H       -5.337971   -0.645021    1.493653
C       -4.733925   -1.015403    3.561385
H       -5.602652   -0.504988    4.016711
C       -3.490018   -0.861998    4.453992
H       -3.289338    0.215641    4.620460
C       -2.244153   -1.515535    3.814574
H       -1.384010   -1.398027    4.494614
H       -2.425888   -2.604879    3.730846
H       -3.671453   -1.303085    5.451845
H       -5.000092   -2.089418    3.493460
C       -0.771669   -3.429710    1.434131
C       -1.467284   -3.801495    0.100319
C        0.380204   -4.423158    1.710264
H       -1.511204   -3.563898    2.250202
C       -1.994749   -5.251817    0.134870
H       -0.735406   -3.691490   -0.716785
H       -2.293500   -3.107109   -0.121587
C       -0.135425   -5.879714    1.733737
H        1.140533   -4.309334    0.915785
H        0.865814   -4.207483    2.678206
C       -0.864072   -6.252899    0.430791
H       -2.481007   -5.494645   -0.828499
H       -2.779073   -5.346520    0.914269
H        0.709877   -6.569106    1.917192
H       -0.832031   -6.004711    2.588079
H       -1.259880   -7.283895    0.491532
H       -0.140172   -6.237971   -0.407470
C        0.869208   -1.478713    3.036819
C        2.325751   -1.833284    2.656483
C        0.870937   -0.104331    3.749295
H        0.504028   -2.242275    3.754244
C        3.241426   -1.873821    3.898011
H        2.701140   -1.061356    1.957538
H        2.376936   -2.793025    2.118771
C        1.778788   -0.115830    4.999025
H        1.237789    0.661206    3.039545
H       -0.145958    0.205316    4.042862
C        3.220097   -0.535271    4.657774
H        4.273975   -2.129490    3.595967
H        2.903368   -2.685433    4.573242
H        1.769696    0.880602    5.478785
H        1.358552   -0.823689    5.741605
H        3.832246   -0.598126    5.576259
H        3.684115    0.246914    4.023943
C        0.016072    2.685050   -2.226035
C       -1.453160    2.515485   -2.678835
C        0.429671    4.167687   -2.381121
H        0.628082    2.095396   -2.938182
C       -1.627237    2.949451   -4.149901
H       -2.110129    3.145182   -2.049491
H       -1.782816    1.474308   -2.540256
C        0.264089    4.623234   -3.849558
H       -0.204068    4.806259   -1.736311
H        1.473563    4.338660   -2.066079
C       -1.172781    4.406283   -4.359068
H       -2.683649    2.831362   -4.455725
H       -1.033131    2.274798   -4.796756
H        0.551771    5.686661   -3.947355
H        0.967245    4.047712   -4.484036
H       -1.248712    4.688054   -5.425447
H       -1.857461    5.081515   -3.807027
H        2.420302   -0.280740   -5.692689
H        0.269963   -0.980236   -6.775494
H        5.284582    2.396948   -2.009318
H       -1.748026   -1.372327   -5.348178
O        1.145744   -2.605224   -0.908850
C        2.236792   -1.819632   -0.866921
H        2.762536   -1.639237   -1.827278
H        2.015582   -0.607800   -0.362703
H        2.962859   -2.061078   -0.056762

126
TS-s3-13c
Ru        0.368477   -0.618961   -0.794952
P        0.447540    1.734996   -0.601040
P       -0.334786   -1.550073    1.533757
C        0.519852   -0.511093   -2.811190
C       -0.700319   -0.909369   -3.484444
C       -0.781852   -1.070882   -4.893391
C        0.337270   -0.836396   -5.688649
C        1.540395   -0.429406   -5.067596
C        1.623154   -0.269717   -3.677466
H        2.582591    0.047057   -3.254864
C       -1.834507   -1.071657   -2.610892
O       -1.648333   -0.860828   -1.358635
C       -3.225001   -1.432392   -3.073135
H       -3.911701   -1.438685   -2.214355
H       -3.233248   -2.431413   -3.544424
H       -3.594948   -0.715093   -3.826888
C        2.219582    2.418850   -0.297848
H        2.101483    3.519636   -0.312230
C        3.218315    2.046656   -1.414380
H        3.338689    0.946426   -1.432032
H        2.827848    2.335441   -2.405798
C        4.597162    2.702283   -1.186226
H        4.493733    3.804022   -1.254098
C        5.177197    2.330910    0.190037
H        6.143440    2.841810    0.355239
H        5.388417    1.242946    0.213403
C        4.185516    2.677796    1.314587
H        4.067852    3.778904    1.369251
H        4.584132    2.358171    2.295384
C        2.802711    2.033026    1.076963
H        2.116925    2.327118    1.891259
H        2.895560    0.931016    1.130409
C       -0.484126    2.617612    0.845446
H       -0.163488    1.998103    1.709741
C       -0.111139    4.088235    1.154423
H        0.978726    4.214206    1.268781
H       -0.414780    4.731446    0.307341
C       -0.813288    4.592812    2.434580
H       -0.443656    4.012497    3.303817
H       -0.536433    5.646960    2.621594
C       -2.341010    4.443616    2.337821
H       -2.823621    4.772115    3.276544
H       -2.721971    5.110163    1.538170
C       -2.727595    2.989865    2.012561
H       -3.823441    2.901480    1.893517
H       -2.452567    2.342892    2.869834
C       -2.020182    2.481631    0.737666
H       -2.381799    3.082984   -0.116460
H       -2.298379    1.435046    0.523955
C       -1.949993   -0.930605    2.411950
H       -1.774489    0.158394    2.521363
C       -3.207456   -1.115694    1.527187
H       -3.028854   -0.722915    0.512648
H       -3.404953   -2.198781    1.411683
C       -4.458911   -0.467963    2.157590
H       -4.320235    0.629179    2.207710
H       -5.335850   -0.642763    1.506549
C       -4.726003   -1.008787    3.573356
H       -5.592517   -0.495970    4.030192
C       -3.479085   -0.855253    4.461772
H       -3.276062    0.222433    4.625058
C       -2.236389   -1.512536    3.820047
H       -1.373820   -1.395433    4.497071
H       -2.420690   -2.601652    3.739193
H       -3.658156   -1.293660    5.461227
H       -4.994016   -2.082553    3.508828
C       -0.778399   -3.435286    1.438787
C       -1.484148   -3.809640    0.110973
C        0.371466   -4.432062    1.711441
H       -1.513322   -3.564430    2.259822
C       -2.017892   -5.257381    0.155875
H       -0.757318   -3.707115   -0.711383
H       -2.308235   -3.112351   -0.109358
C       -0.149804   -5.886478    1.744093
H        1.127548   -4.324382    0.912138
H        0.863976   -4.214641    2.675464
C       -0.889373   -6.262019    0.447982
H       -2.512219   -5.502328   -0.802845
H       -2.796946   -5.345222    0.941335
H        0.694071   -6.578482    1.924199
H       -0.840725   -6.005393    2.603894
H       -1.289019   -7.291081    0.515935
H       -0.171467   -6.253735   -0.395526
C        0.876201   -1.487172    3.030008
C        2.329706   -1.844220    2.640242
C        0.883547   -0.111715    3.740071
H        0.513805   -2.249396    3.750297
C        3.254249   -1.882582    3.875178
H        2.700375   -1.074687    1.936138
H        2.376139   -2.805227    2.104297
C        1.801281   -0.120690    4.982561
H        1.243848    0.652083    3.025319
H       -0.131072    0.198035    4.041353
C        3.239670   -0.541975    4.631443
H        4.284292   -2.140004    3.566190
H        2.920457   -2.692058    4.555112
H        1.796447    0.876909    5.459958
H        1.386381   -0.826467    5.730121
H        3.858667   -0.602757    5.545475
H        3.699398    0.238119    3.991964
C        0.021597    2.685282   -2.224985
C       -1.445886    2.510670   -2.681357
C        0.430653    4.169291   -2.379235
H        0.637210    2.098399   -2.936133
C       -1.617363    2.943197   -4.153155
H       -2.106504    3.138787   -2.054280
H       -1.772507    1.468535   -2.542784
C        0.267333    4.623665   -3.848313
H       -0.206825    4.806105   -1.736419
H        1.473189    4.343800   -2.061717
C       -1.167385    4.401532   -4.361622
H       -2.672506    2.821313   -4.461826
H       -1.019099    2.270347   -4.798041
H        0.551543    5.688065   -3.945634
H        0.974232    4.050444   -4.480698
H       -1.241386    4.682684   -5.428299
H       -1.855902    5.074581   -3.811688
H        2.426874   -0.237666   -5.684892
H        0.288168   -0.963265   -6.774758
H        5.291953    2.403620   -1.992737
H       -1.726799   -1.385218   -5.352430
O        1.123005   -2.624994   -0.916834
C        2.194638   -1.825461   -0.893386
H        2.707022   -1.628820   -1.856848
H        1.958782   -0.528570   -0.312505
H        2.926554   -2.025441   -0.078441

126
Int-s3-13c
Ru        0.368162   -0.658021   -0.797462
P        0.456062    1.734013   -0.565725
P       -0.343338   -1.605375    1.496598
C        0.587373   -0.460586   -2.816733
C       -0.577341   -0.904715   -3.550568
C       -0.587796   -1.034367   -4.964852
C        0.552434   -0.727522   -5.704920
C        1.709585   -0.295965   -5.020312
C        1.721312   -0.170717   -3.623136
H        2.651654    0.144961   -3.142275
C       -1.755843   -1.161650   -2.746878
O       -1.691474   -0.955565   -1.491189
C       -3.073763   -1.624088   -3.325980
H       -3.825512   -1.686394   -2.526393
H       -2.961228   -2.618467   -3.792726
H       -3.430672   -0.934242   -4.110316
C        2.218105    2.440142   -0.269383
H        2.074575    3.537628   -0.273880
C        3.222794    2.098937   -1.389135
H        3.370449    1.002385   -1.402771
H        2.823060    2.380022   -2.378849
C        4.581760    2.795723   -1.161956
H        4.445066    3.894206   -1.225316
C        5.178538    2.436511    0.210152
H        6.127459    2.978908    0.375485
H        5.425353    1.356202    0.226808
C        4.178757    2.743034    1.339061
H        4.025037    3.839306    1.403315
H        4.589066    2.428181    2.316520
C        2.818582    2.052749    1.098123
H        2.127839    2.305552    1.921697
H        2.953194    0.954883    1.128001
C       -0.474241    2.610958    0.891305
H       -0.197697    1.959037    1.746198
C       -0.046649    4.058378    1.244644
H        1.042970    4.134907    1.392186
H       -0.298326    4.734017    0.406136
C       -0.757174    4.565245    2.519191
H       -0.435174    3.949864    3.383201
H       -0.436402    5.601003    2.736067
C       -2.286596    4.488301    2.384054
H       -2.777043    4.817260    3.318483
H       -2.618675    5.187814    1.590846
C       -2.726238    3.060250    2.018209
H       -3.821586    3.020858    1.872251
H       -2.498107    2.383828    2.866254
C       -2.012159    2.549215    0.747769
H       -2.323675    3.188581   -0.098501
H       -2.338756    1.523259    0.503640
C       -1.940400   -0.930227    2.367564
H       -1.711175    0.148065    2.487124
C       -3.206412   -1.039547    1.482504
H       -3.008135   -0.660194    0.466057
H       -3.468993   -2.107536    1.367779
C       -4.418402   -0.324500    2.117494
H       -4.222097    0.762888    2.169646
H       -5.305090   -0.451246    1.468585
C       -4.711641   -0.852648    3.533478
H       -5.545007   -0.290651    3.994083
C       -3.455695   -0.777342    4.419914
H       -3.186919    0.285266    4.587443
C       -2.258779   -1.507327    3.770367
H       -1.387111   -1.456996    4.444551
H       -2.517262   -2.579894    3.677271
H       -3.659230   -1.208420    5.417865
H       -5.043024   -1.908460    3.467330
C       -0.785664   -3.495011    1.494028
C       -1.657197   -3.926077    0.286494
C        0.406928   -4.469523    1.636840
H       -1.396324   -3.607323    2.413411
C       -2.161316   -5.374947    0.456400
H       -1.043978   -3.850226   -0.624775
H       -2.512127   -3.247147    0.144812
C       -0.078315   -5.930156    1.780023
H        1.053364   -4.377479    0.744551
H        1.016732   -4.221296    2.522149
C       -0.987581   -6.357397    0.615228
H       -2.783746   -5.656529   -0.413507
H       -2.818967   -5.443914    1.347673
H        0.795471   -6.603676    1.859135
H       -0.638124   -6.031471    2.732354
H       -1.356506   -7.388179    0.772408
H       -0.397578   -6.369465   -0.322198
C        0.892158   -1.514232    2.976201
C        2.344499   -1.840108    2.551466
C        0.887917   -0.142293    3.692512
H        0.558136   -2.286269    3.700498
C        3.304591   -1.850969    3.759662
H        2.673932   -1.075847    1.822224
H        2.400956   -2.806736    2.026350
C        1.838004   -0.132505    4.910426
H        1.213244    0.631742    2.972189
H       -0.124709    0.142813    4.022941
C        3.276803   -0.512288    4.518076
H        4.331382   -2.081054    3.419894
H        3.013283   -2.668644    4.449477
H        1.818085    0.862406    5.393126
H        1.462675   -0.853022    5.664847
H        3.923066   -0.557806    5.413996
H        3.696312    0.281018    3.867528
C       -0.004090    2.680276   -2.179533
C       -1.453888    2.436396   -2.660288
C        0.325894    4.186567   -2.299316
H        0.650739    2.140195   -2.892538
C       -1.622831    2.882462   -4.128296
H       -2.156598    3.019325   -2.036113
H       -1.727506    1.377478   -2.540623
C        0.162785    4.657607   -3.763269
H       -0.359201    4.773950   -1.658111
H        1.351215    4.412607   -1.958695
C       -1.248645    4.366135   -4.306146
H       -2.664579    2.709564   -4.457236
H       -0.978692    2.253082   -4.772804
H        0.389057    5.737647   -3.836795
H        0.911379    4.135954   -4.392147
H       -1.318759    4.660305   -5.369537
H       -1.982254    4.992101   -3.758943
H        2.618790   -0.065245   -5.589393
H        0.555014   -0.827562   -6.794976
H        5.281838    2.521115   -1.972373
H       -1.492958   -1.384366   -5.474730
O        0.671147   -2.727842   -1.197880
C        1.853961   -2.146619   -1.082401
H        2.452316   -1.978720   -2.000203
H        1.769564   -0.244987   -0.173754
H        2.461637   -2.390243   -0.188290

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-N2-ass-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
4-alt
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

126
TS-s4-9
Ru        0.397888   -0.500230   -0.342225
P        0.299589    1.683300   -0.991887
P        0.566563   -1.801602    2.020459
C       -0.083060   -1.139975   -2.136314
C       -1.488653   -1.467392   -2.322839
C       -1.977759   -2.070415   -3.513314
C       -1.102761   -2.369863   -4.553580
C        0.273811   -2.065232   -4.400483
C        0.765690   -1.462294   -3.238251
H        1.835993   -1.245876   -3.172684
C       -2.298190   -1.158177   -1.180618
O       -1.685814   -0.630589   -0.173826
C       -3.780558   -1.413620   -1.070528
H       -4.147878   -1.056752   -0.096779
H       -4.008528   -2.491085   -1.164387
H       -4.337282   -0.897003   -1.873186
C        1.922975    2.504011   -1.600279
H        1.654690    3.564982   -1.781076
C        2.412904    1.905545   -2.938007
H        2.630464    0.834108   -2.792728
H        1.622924    1.948943   -3.708033
C        3.681855    2.621915   -3.446332
H        3.436948    3.676521   -3.687080
C        4.805349    2.590360   -2.393939
H        5.692966    3.139307   -2.759032
H        5.125865    1.541487   -2.236258
C        4.323599    3.178780   -1.055525
H        4.113649    4.259263   -1.191556
H        5.121560    3.109534   -0.293224
C        3.047916    2.476418   -0.539979
H        2.715670    2.975732    0.388123
H        3.265881    1.426719   -0.270185
C       -0.093323    2.795934    0.537230
H        0.790678    2.592124    1.178563
C       -0.151068    4.322313    0.290291
H        0.745774    4.676156   -0.248058
H       -1.020659    4.556614   -0.353395
C       -0.296353    5.101288    1.616634
H        0.615264    4.947664    2.228368
H       -0.355025    6.185991    1.409274
C       -1.527263    4.634621    2.414150
H       -1.593797    5.178922    3.374173
H       -2.445350    4.886165    1.845829
C       -1.480290    3.114642    2.655675
H       -2.388118    2.780285    3.191552
H       -0.622684    2.883806    3.319023
C       -1.333487    2.328032    1.335919
H       -2.247237    2.477597    0.733054
H       -1.265337    1.242558    1.525090
C       -1.036393   -2.250177    2.979962
H       -1.538114   -1.268813    3.102449
C       -1.977593   -3.134510    2.128147
H       -2.125284   -2.676000    1.136726
H       -1.506284   -4.123736    1.964767
C       -3.335942   -3.349283    2.829019
H       -3.855993   -2.374392    2.917293
H       -3.982652   -3.995375    2.206836
C       -3.157466   -3.959576    4.231133
H       -4.135124   -4.066837    4.736039
C       -2.202081   -3.107810    5.086286
H       -2.671641   -2.123889    5.286944
C       -0.846767   -2.881947    4.379348
H       -0.200673   -2.256234    5.019253
H       -0.331387   -3.857656    4.275936
H       -2.036954   -3.581739    6.071710
H       -2.741665   -4.982346    4.131176
C        1.324611   -3.554532    1.780920
C        0.986899   -4.075596    0.361668
C        2.838272   -3.695234    2.046713
H        0.800024   -4.196984    2.518017
C        1.451253   -5.534440    0.167872
H        1.483815   -3.421102   -0.378890
H       -0.096342   -3.995688    0.161512
C        3.300612   -5.157440    1.863173
H        3.389344   -3.046732    1.340692
H        3.091519   -3.356463    3.067028
C        2.954478   -5.691163    0.461048
H        1.220466   -5.866476   -0.860993
H        0.876760   -6.195936    0.848017
H        4.388420   -5.230762    2.048189
H        2.809096   -5.793537    2.627123
H        3.260998   -6.749016    0.363678
H        3.531875   -5.123756   -0.295715
C        1.602586   -0.960707    3.402653
C        2.961463   -0.411041    2.907277
C        0.798735    0.193006    4.050917
H        1.792524   -1.736243    4.173390
C        3.754958    0.245209    4.056674
H        2.777194    0.323501    2.102191
H        3.563250   -1.204652    2.440895
C        1.582091    0.865271    5.198577
H        0.577466    0.945776    3.268639
H       -0.176552   -0.154587    4.432252
C        2.955641    1.374839    4.729156
H        4.716764    0.630428    3.670349
H        4.009038   -0.522641    4.815657
H        0.983377    1.692504    5.623438
H        1.724729    0.130837    6.016761
H        3.520059    1.803690    5.577707
H        2.807691    2.197222    4.000790
C       -0.925520    2.185654   -2.398892
C       -2.409155    2.175071   -1.957249
C       -0.652752    3.501644   -3.172417
H       -0.783273    1.341276   -3.103096
C       -3.351057    2.263750   -3.177050
H       -2.597360    3.050499   -1.305370
H       -2.637274    1.282675   -1.356577
C       -1.585847    3.614944   -4.400104
H       -0.823864    4.369361   -2.507631
H        0.392106    3.570338   -3.514546
C       -3.071588    3.529121   -4.007595
H       -4.404668    2.249311   -2.840693
H       -3.206470    1.365512   -3.809466
H       -1.381819    4.560535   -4.936027
H       -1.346674    2.795635   -5.107046
H       -3.710689    3.552954   -4.909389
H       -3.340981    4.421774   -3.407858
H        0.969069   -2.302662   -5.215386
H       -1.467129   -2.835486   -5.474774
H        4.021571    2.156819   -4.390257
O        2.344058   -0.894227   -0.099090
C        3.368939   -1.207965   -1.007613
H        3.139083   -2.113703   -1.613375
H        3.602292   -0.389028   -1.722715
H        4.304707   -1.416735   -0.443603
H       -3.045422   -2.306074   -3.604279

126
Int-s4-12
Ru        0.007890    0.077391    0.039558
P        1.505908    0.464571   -1.834148
P       -1.114346   -0.540231    2.088786
C        2.344964    2.171776   -2.074904
H        2.698028    2.175003   -3.128976
C        1.320035    3.317427   -1.875283
H        1.003502    3.288932   -0.816921
H        0.412593    3.163643   -2.478959
C        1.940812    4.689120   -2.212375
H        2.207659    4.718114   -3.288940
H        1.189955    5.485774   -2.056314
C        3.199197    4.965745   -1.370255
H        2.905198    5.075844   -0.307856
H        3.667379    5.921693   -1.670313
C        4.206984    3.808776   -1.493042
H        5.075800    3.981667   -0.830826
H        4.604271    3.775910   -2.528305
C        3.557170    2.449991   -1.151681
H        4.320109    1.657527   -1.216408
H        3.190721    2.463143   -0.111301
C        2.955208   -0.740432   -1.477652
H        3.261455   -0.375629   -0.473094
C        4.231879   -0.753647   -2.356414
H        4.618616    0.264101   -2.531398
H        4.003338   -1.171126   -3.351473
C        5.320354   -1.633422   -1.702583
H        5.608395   -1.196639   -0.725236
H        6.231858   -1.630488   -2.328515
C        4.818200   -3.074821   -1.493073
H        4.639394   -3.540757   -2.483005
H        5.593010   -3.686267   -0.995120
C        3.509989   -3.100151   -0.679373
H        3.720218   -2.759325    0.354418
H        3.127360   -4.134281   -0.596834
C        2.428595   -2.186344   -1.293170
H        2.118528   -2.593418   -2.276444
H        1.515991   -2.185462   -0.666088
C        0.084119   -1.343573    3.355234
H        0.558428   -0.459727    3.828112
C       -0.523086   -2.206768    4.486144
H       -1.311390   -1.655872    5.026602
H       -1.005341   -3.105332    4.055608
C        0.570393   -2.661372    5.478656
H        0.993353   -1.770833    5.985102
H        0.120513   -3.288127    6.270774
C        1.701201   -3.425646    4.765841
H        1.296930   -4.373765    4.357701
H        2.490875   -3.706422    5.486616
C        2.296269   -2.593123    3.614052
H        2.805433   -1.701549    4.031759
H        3.068385   -3.174309    3.076926
C        1.203528   -2.128622    2.629254
H        0.769641   -3.010637    2.120362
H        1.652247   -1.502546    1.835215
C       -1.915310    0.929964    3.018949
H       -2.572841    1.343362    2.225548
C        0.800622    0.026587   -3.568716
H        0.107986   -0.803573   -3.327119
C        1.792773   -0.487498   -4.636911
H        2.329381   -1.374984   -4.265335
H        2.557280    0.287292   -4.845425
C        1.077368   -0.867283   -5.953634
H        1.825115   -1.198693   -6.697840
H        0.419210   -1.738754   -5.762935
C        0.229829    0.287755   -6.511581
H        0.895952    1.122976   -6.807363
H       -0.301333   -0.029979   -7.427627
C       -0.764617    0.786814   -5.449871
H       -1.497294   -0.015352   -5.229188
H       -1.346941    1.645184   -5.832008
C       -0.042905    1.190324   -4.147577
H        0.624319    2.044517   -4.373760
H       -0.780100    1.540012   -3.405974
C       -2.787832    0.631551    4.259977
H       -3.543123   -0.147091    4.053363
H       -2.146468    0.244577    5.075671
C       -3.491766    1.915019    4.756053
H       -4.196934    2.263110    3.974930
H       -4.101688    1.687290    5.650119
C       -2.479648    3.034370    5.063628
H       -1.853269    2.728100    5.925774
H       -3.007593    3.955662    5.372065
C       -1.569664    3.309443    3.852089
H       -2.177120    3.733609    3.027704
H       -0.809867    4.071637    4.105790
C       -0.876478    2.024142    3.352996
H       -0.202100    1.655556    4.153036
H       -0.244576    2.228140    2.469394
C       -2.560176   -1.790404    2.035679
H       -2.806681   -1.986110    3.099324
C       -2.160631   -3.137750    1.389426
H       -1.849542   -2.959670    0.344292
H       -1.285538   -3.570998    1.905347
C       -3.327700   -4.147929    1.434208
H       -3.549408   -4.404127    2.490170
H       -3.026179   -5.090618    0.940999
C       -4.599434   -3.580209    0.778544
H       -4.414886   -3.434840   -0.304615
H       -5.432524   -4.302578    0.860436
C       -4.991612   -2.232060    1.410489
H       -5.878983   -1.809165    0.904163
H       -5.284053   -2.398695    2.467107
C       -3.828457   -1.218159    1.360506
H       -4.141128   -0.276241    1.844293
H       -3.605474   -0.961367    0.309695
O        1.202295    1.509282    0.918779
C        2.149159    1.206668    1.908361
H        1.701599    0.915250    2.888189
H        2.859953    0.388126    1.630536
H        2.775891    2.104983    2.105953
C       -1.482498    1.147125   -0.604754
C       -1.783032    2.497113   -0.261716
C       -2.376790    0.505843   -1.552058
C       -2.867022    3.164603   -0.841238
H       -1.127955    3.022296    0.440949
C       -3.472844    1.201092   -2.132269
C       -3.719068    2.525893   -1.780557
H       -3.058739    4.210479   -0.570932
H       -4.119648    0.690866   -2.856797
H       -4.558477    3.072522   -2.221987
C       -2.048399   -0.871881   -1.772053
O       -1.044757   -1.326970   -1.094769
C       -2.801651   -1.815621   -2.674311
H       -2.312328   -2.801239   -2.674283
H       -3.847695   -1.939327   -2.337441
H       -2.844183   -1.436888   -3.711737

126
TS-s4-13
Ru        0.102029    0.342464    0.145556
P        1.494229    0.860722   -1.786154
P       -1.163455   -0.198608    2.188666
C        2.284551    2.607928   -1.871008
H        2.647149    2.707446   -2.917104
C        1.256824    3.732359   -1.580009
H        0.935701    3.618978   -0.529154
H        0.354410    3.632976   -2.200240
C        1.883305    5.125977   -1.802376
H        2.152201    5.241250   -2.872598
H        1.133550    5.909047   -1.584161
C        3.140204    5.333753   -0.938518
H        2.844246    5.361147    0.128551
H        3.610308    6.309321   -1.162726
C        4.146832    4.188141   -1.147403
H        5.012455    4.306365   -0.469344
H        4.548826    4.232609   -2.180301
C        3.487948    2.811288   -0.913835
H        4.247352    2.019623   -1.023039
H        3.107023    2.765192    0.121873
C        3.015425   -0.316436   -1.782046
H        3.385955   -0.134885   -0.751963
C        4.218145   -0.070382   -2.728730
H        4.530730    0.987612   -2.723488
H        3.946593   -0.306186   -3.771107
C        5.403921   -0.973861   -2.321207
H        5.742498   -0.697216   -1.302312
H        6.261615   -0.794760   -2.995834
C        5.006023   -2.462186   -2.341385
H        4.776802   -2.758823   -3.384830
H        5.854228   -3.092698   -2.016715
C        3.770969   -2.725151   -1.458779
H        4.039237   -2.552425   -0.397043
H        3.461671   -3.784131   -1.534374
C        2.588246   -1.804178   -1.827919
H        2.235060   -2.062193   -2.846296
H        1.738689   -1.973056   -1.144194
C       -0.135202   -1.028240    3.598197
H        0.485724   -0.179618    3.951966
C       -0.927755   -1.548703    4.822244
H       -1.628396   -0.786455    5.200122
H       -1.540684   -2.421758    4.524737
C        0.026979   -1.975321    5.960720
H        0.569682   -1.081428    6.328144
H       -0.560071   -2.357960    6.816230
C        1.045060   -3.029883    5.491001
H        0.508707   -3.968417    5.245333
H        1.749272   -3.275732    6.307003
C        1.807037   -2.545783    4.243488
H        2.441237   -1.677622    4.515107
H        2.492790   -3.333406    3.880244
C        0.838708   -2.131537    3.115935
H        0.264979   -3.022561    2.797184
H        1.396194   -1.797910    2.225037
C       -1.872986    1.393352    3.015918
H       -2.254917    1.922416    2.118377
C        0.645744    0.628188   -3.502575
H       -0.034784   -0.223805   -3.304282
C        1.555239    0.224460   -4.687016
H        2.138169   -0.676020   -4.440074
H        2.283139    1.034454   -4.891823
C        0.738633   -0.060692   -5.968051
H        1.427177   -0.323013   -6.792666
H        0.104853   -0.953929   -5.795169
C       -0.158615    1.123235   -6.362796
H        0.477291    1.984835   -6.649459
H       -0.764210    0.870252   -7.252556
C       -1.059827    1.528494   -5.185220
H       -1.773223    0.710229   -4.963639
H       -1.671996    2.411046   -5.446158
C       -0.234074    1.832723   -3.917818
H        0.420304    2.700325   -4.130256
H       -0.910068    2.123929   -3.098476
C       -3.043405    1.281225    4.024697
H       -3.863803    0.650534    3.643717
H       -2.689478    0.807435    4.959902
C       -3.594645    2.682514    4.372952
H       -4.015244    3.142925    3.456526
H       -4.432548    2.587102    5.088583
C       -2.496158    3.596259    4.946288
H       -2.163732    3.190801    5.923317
H       -2.900320    4.605699    5.147698
C       -1.289122    3.674037    3.994299
H       -1.588105    4.201486    3.066490
H       -0.478732    4.275453    4.446205
C       -0.752748    2.275124    3.620417
H       -0.361285    1.790329    4.538141
H        0.077960    2.369456    2.898719
C       -2.718383   -1.312693    2.122812
H       -3.049160   -1.355249    3.180646
C       -2.433409   -2.763433    1.669491
H       -2.057540   -2.756971    0.630540
H       -1.634922   -3.214300    2.282193
C       -3.702473   -3.638282    1.774420
H       -3.983324   -3.738263    2.842408
H       -3.483271   -4.660290    1.413465
C       -4.889005   -3.035890    1.000463
H       -4.662609   -3.054094   -0.084927
H       -5.794718   -3.654492    1.140211
C       -5.152504   -1.581935    1.433280
H       -5.970800   -1.142100    0.833984
H       -5.494898   -1.571647    2.488074
C       -3.881506   -0.717520    1.296084
H       -4.098123    0.321826    1.596251
H       -3.591162   -0.666025    0.234062
O        1.072487    1.919090    1.123170
C        1.803817    0.809472    1.397222
H        1.791138    0.470073    2.453512
H        1.427816   -0.526091    0.740868
H        2.845574    0.810702    1.009654
C       -1.576055    1.134138   -0.741809
C       -2.136528    2.436469   -0.626099
C       -2.278608    0.235344   -1.626203
C       -3.283611    2.815747   -1.338469
H       -1.647721    3.172142    0.023865
C       -3.436402    0.619599   -2.353370
C       -3.939796    1.912688   -2.210100
H       -3.679422    3.832945   -1.225730
H       -3.936614   -0.096405   -3.017280
H       -4.831404    2.227462   -2.761852
C       -1.700068   -1.087064   -1.652103
O       -0.676815   -1.290773   -0.901215
C       -2.229518   -2.242894   -2.463556
H       -1.572620   -3.116683   -2.341709
H       -3.250649   -2.516690   -2.139774
H       -2.292428   -1.983459   -3.535499

126
Int-s4-13
Ru        0.129049    0.101535    0.122958
P        1.612287    0.463667   -1.778990
P       -1.055976   -0.552521    2.164772
C        2.537334    2.142010   -1.942130
H        2.962358    2.114437   -2.969077
C        1.609384    3.378634   -1.818092
H        1.238660    3.413226   -0.778604
H        0.723541    3.296923   -2.463075
C        2.377195    4.674380   -2.160761
H        2.692811    4.643328   -3.223967
H        1.700699    5.543609   -2.062639
C        3.618113    4.861129   -1.268878
H        3.289007    5.042508   -0.226753
H        4.190455    5.754755   -1.579960
C        4.513526    3.609055   -1.296464
H        5.358510    3.723309   -0.592285
H        4.958798    3.492893   -2.305608
C        3.708136    2.339640   -0.943884
H        4.383680    1.469107   -0.908703
H        3.283409    2.460089    0.067907
C        3.042858   -0.821381   -1.715790
H        3.360580   -0.689577   -0.660500
C        4.301994   -0.640668   -2.601939
H        4.693695    0.388906   -2.552418
H        4.058768   -0.825400   -3.662143
C        5.401117   -1.639403   -2.173862
H        5.714421   -1.413853   -1.134585
H        6.297265   -1.504780   -2.807664
C        4.900693   -3.094121   -2.251772
H        4.698623   -3.349065   -3.311768
H        5.686516   -3.791423   -1.907200
C        3.611256   -3.286196   -1.431225
H        3.840674   -3.157208   -0.354583
H        3.229725   -4.317494   -1.548692
C        2.517004   -2.273264   -1.829645
H        2.198469   -2.479019   -2.870724
H        1.629012   -2.398455   -1.186131
C        0.033959   -1.257698    3.600453
H        0.456031   -0.330658    4.041069
C       -0.724567   -1.996180    4.732396
H       -1.597245   -1.421621    5.081686
H       -1.113095   -2.958978    4.346971
C        0.211935   -2.286084    5.927010
H        0.543627   -1.324307    6.367001
H       -0.348320   -2.815864    6.719777
C        1.443543   -3.103515    5.499131
H        1.115125   -4.114174    5.183617
H        2.127046   -3.249212    6.355850
C        2.177336   -2.424848    4.327699
H        2.621326   -1.470702    4.677352
H        3.019526   -3.053690    3.984331
C        1.226356   -2.133836    3.147611
H        0.845638   -3.093864    2.747349
H        1.766661   -1.656456    2.315322
C       -1.989863    0.914152    2.983793
H       -2.540038    1.308245    2.103979
C        0.779576    0.213860   -3.502136
H        0.103603   -0.639066   -3.293326
C        1.690652   -0.201506   -4.682019
H        2.287118   -1.089469   -4.424292
H        2.407052    0.613604   -4.906596
C        0.866100   -0.523064   -5.950309
H        1.550094   -0.792748   -6.776300
H        0.248058   -1.421956   -5.752081
C       -0.053122    0.637675   -6.365017
H        0.566764    1.498498   -6.686486
H       -0.668020    0.350650   -7.237902
C       -0.942297    1.072128   -5.187725
H       -1.650118    0.256529   -4.937148
H       -1.560465    1.945053   -5.466231
C       -0.095340    1.412942   -3.944356
H        0.567735    2.258957   -4.207746
H       -0.748252    1.751580   -3.124528
C       -3.019039    0.639006    4.106635
H       -3.719996   -0.171295    3.840543
H       -2.489837    0.313594    5.022394
C       -3.810143    1.923352    4.442433
H       -4.390913    2.235015    3.551304
H       -4.546914    1.712639    5.239967
C       -2.868502    3.065956    4.866087
H       -2.380568    2.793438    5.823770
H       -3.445491    3.989001    5.060671
C       -1.785962    3.317834    3.800438
H       -2.262819    3.718265    2.883750
H       -1.076278    4.091651    4.147073
C       -1.016540    2.029582    3.435161
H       -0.453964    1.686783    4.327878
H       -0.283993    2.235718    2.634654
C       -2.433111   -1.871975    2.043967
H       -2.722931   -2.051284    3.098889
C       -1.928650   -3.213777    1.463674
H       -1.590923   -3.055187    0.423646
H       -1.046462   -3.570216    2.023449
C       -3.034447   -4.290701    1.511124
H       -3.269105   -4.524337    2.569440
H       -2.663370   -5.229457    1.059773
C       -4.321060   -3.825750    0.804263
H       -4.119062   -3.714080   -0.279835
H       -5.111938   -4.592719    0.897584
C       -4.808205   -2.478203    1.368539
H       -5.705800   -2.130906    0.824000
H       -5.117437   -2.616599    2.424408
C       -3.704226   -1.401331    1.300542
H       -4.082861   -0.453158    1.719382
H       -3.464028   -1.188981    0.245610
O        0.904565    1.834181    0.950760
C        1.660145    0.807246    1.373113
H        1.583178    0.538453    2.444014
H        1.033715   -1.237919    0.410658
H        2.695284    0.728534    0.990165
C       -1.472371    1.221670   -0.616785
C       -1.817616    2.580835   -0.392345
C       -2.359504    0.487334   -1.483943
C       -2.944956    3.161818   -0.989088
H       -1.174334    3.189791    0.253251
C       -3.504914    1.074342   -2.088027
C       -3.796902    2.414029   -1.840329
H       -3.175100    4.217830   -0.799074
H       -4.152219    0.479386   -2.743932
H       -4.673006    2.886214   -2.296414
C       -1.957453   -0.882988   -1.668131
O       -0.913087   -1.284041   -1.032382
C       -2.670853   -1.881436   -2.545741
H       -2.165513   -2.856651   -2.490924
H       -3.723593   -2.002355   -2.233454
H       -2.685041   -1.542827   -3.597379

128
TS-s5-10
Ru       11.515584    6.278519    4.760542
P       10.747958    8.279134    3.553659
P       12.315592    4.360147    6.082451
C       12.115296    5.492182    3.078752
C       11.169975    4.625467    2.398062
C       11.477917    4.013337    1.153837
C       12.714327    4.242580    0.551171
C       13.652281    5.087126    1.197861
C       13.365786    5.694425    2.426793
H       14.112569    6.335940    2.904189
C        9.934299    4.479875    3.116667
O        9.846081    5.157862    4.212954
C        8.770892    3.620572    2.693057
H        9.068312    2.559797    2.599933
H        8.380071    3.930508    1.706446
H        7.962471    3.699299    3.435572
N       10.005550    7.675798    7.470549
N        9.362668    8.049080    8.308804
C       11.966203    9.744980    3.348819
H       11.487122   10.395883    2.590683
C       13.321612    9.253310    2.789753
H       13.779219    8.604858    3.559749
H       13.174771    8.629100    1.889528
C       14.250779   10.439606    2.458517
H       13.809588   11.037443    1.634410
C       14.462825   11.348926    3.683051
H       15.089453   12.220061    3.416028
H       15.016538   10.785880    4.459993
C       13.115388   11.815115    4.264870
H       12.607053   12.471198    3.529059
H       13.276558   12.427617    5.171404
C       12.197360   10.618798    4.601079
H       11.242440   10.996435    5.009295
H       12.671089   10.010883    5.388384
C        9.250439    9.154617    4.370602
H        9.707864    9.507996    5.318935
C        8.691095   10.395401    3.635756
H        9.499013   11.102442    3.377183
H        8.230762   10.080102    2.679897
C        7.623041   11.114419    4.489380
H        8.103467   11.520950    5.402022
H        7.220918   11.982372    3.934679
C        6.486153   10.159400    4.897375
H        5.754380   10.683899    5.538744
H        5.936487    9.840211    3.989077
C        7.040174    8.915017    5.617337
H        6.220320    8.216005    5.866011
H        7.488401    9.227963    6.581362
C        8.103872    8.192014    4.764424
H        7.615658    7.797716    3.855524
H        8.511846    7.314127    5.294986
C       11.372419    4.278849    7.761072
H       11.606491    5.285794    8.168849
C        9.840319    4.228915    7.530952
H        9.544348    4.985943    6.783287
H        9.563430    3.248991    7.094862
C        9.058178    4.425669    8.847930
H        9.217016    5.458141    9.214962
H        7.973824    4.326931    8.655110
C        9.503531    3.440621    9.944586
H        8.965568    3.647510   10.887862
C       11.025982    3.512072   10.162579
H       11.296559    4.513844   10.553004
C       11.785823    3.247776    8.844202
H       12.873101    3.261496    9.024648
H       11.544450    2.225560    8.511826
H       11.342555    2.780355   10.928749
H        9.229828    2.408538    9.646273
C       11.993508    2.670230    5.196548
C       13.083049    2.326202    4.150456
C       11.726445    1.431888    6.084430
H       11.059737    2.884845    4.641234
C       12.703584    1.090115    3.308163
H       14.035134    2.111703    4.673946
H       13.263449    3.180253    3.479601
C       11.363884    0.186007    5.243882
H       12.623099    1.207730    6.695725
H       10.899564    1.626364    6.785006
C       12.436299   -0.138201    4.192078
H       13.508359    0.881765    2.579687
H       11.798644    1.323484    2.713099
H       11.200383   -0.676036    5.916999
H       10.397706    0.369638    4.731897
H       12.128195   -1.004914    3.578652
H       13.374575   -0.432247    4.704077
C       14.173544    4.244193    6.579329
C       15.093505    4.697686    5.416227
C       14.600211    5.021127    7.849718
H       14.337380    3.162158    6.772936
C       16.576957    4.418470    5.737754
H       14.919919    5.779569    5.262925
H       14.824401    4.204796    4.470582
C       16.071854    4.714746    8.205717
H       14.502814    6.102224    7.656928
H       13.957915    4.795851    8.716153
C       17.017135    5.090884    7.050538
H       17.210633    4.761992    4.899093
H       16.734523    3.323216    5.818937
H       16.352380    5.258122    9.127182
H       16.177283    3.634578    8.433797
H       18.059928    4.818466    7.297970
H       17.000300    6.190547    6.916658
C       10.283361    7.943319    1.705654
C        8.885001    7.300665    1.543532
C       10.435465    9.100501    0.687520
H       11.031108    7.171901    1.437152
C        8.670659    6.778189    0.107409
H        8.107465    8.059193    1.757682
H        8.740071    6.488697    2.273556
C       10.207939    8.596414   -0.756511
H        9.708219    9.904686    0.912195
H       11.438900    9.553636    0.742807
C        8.843388    7.905975   -0.925413
H        7.665920    6.323760    0.018642
H        9.405960    5.975054   -0.097331
H       10.304798    9.441679   -1.462924
H       11.012135    7.878648   -1.013074
H        8.734480    7.513478   -1.953183
H        8.035602    8.652550   -0.786504
H       14.626226    5.266320    0.725744
H       12.960948    3.777996   -0.408755
H       15.221536   10.063408    2.085664
O       13.109631    7.376047    5.421857
C       12.989003    7.900704    6.715751
H       13.959257    8.345822    7.031703
H       12.221427    8.709334    6.806618
H       12.712497    7.145364    7.492245
H       10.738476    3.363334    0.669711

128
4-s5
Ru       11.598799    6.351924    4.799617
P       10.750648    8.317710    3.522146
P       12.339405    4.336262    6.101802
C       12.119102    5.464499    3.036783
C       11.097715    4.622762    2.467409
C       11.281334    3.948245    1.230705
C       12.481056    4.105595    0.533230
C       13.496682    4.932491    1.070796
C       13.319497    5.595090    2.295540
H       14.114498    6.226754    2.708994
C        9.897029    4.554107    3.270840
O        9.869944    5.265295    4.345217
C        8.690092    3.711648    2.940719
H        8.952082    2.637863    2.915075
H        8.285673    3.965280    1.944214
H        7.906679    3.869255    3.696510
N       10.900287    7.181375    6.415932
N       10.433725    7.683033    7.335768
C       11.843808    9.881107    3.416288
H       11.323977   10.536457    2.688790
C       13.241596    9.536842    2.846747
H       13.724518    8.804457    3.519299
H       13.142050    9.026010    1.870909
C       14.105637   10.804011    2.679676
H       13.655276   11.460630    1.906713
C       14.221079   11.590871    3.997709
H       14.811157   12.513855    3.847428
H       14.773103   10.980273    4.739115
C       12.828471   11.934319    4.557384
H       12.322777   12.634597    3.861745
H       12.917477   12.464301    5.523641
C       11.944855   10.678862    4.736167
H       10.943582   10.995454    5.077617
H       12.363261   10.042427    5.534555
C        9.167276    9.036547    4.324200
H        9.571090    9.378696    5.299197
C        8.547106   10.267539    3.621391
H        9.314289   11.026634    3.387845
H        8.106690    9.957533    2.654220
C        7.442462   10.902188    4.495994
H        7.903887   11.306216    5.419267
H        6.994307   11.763667    3.966972
C        6.358164    9.877812    4.877896
H        5.608149   10.343871    5.543033
H        5.815441    9.566077    3.962620
C        6.977020    8.635541    5.545806
H        6.193437    7.887940    5.768763
H        7.423174    8.923049    6.518386
C        8.068670    7.999001    4.659306
H        7.600231    7.631673    3.728037
H        8.506837    7.119168    5.155543
C       11.364914    4.291602    7.756947
H       11.613711    5.299357    8.148851
C        9.830296    4.266958    7.543472
H        9.533492    4.962909    6.743291
H        9.520615    3.257125    7.207943
C        9.092112    4.612002    8.855088
H        9.319543    5.662559    9.121763
H        7.999344    4.559151    8.694148
C        9.507750    3.686046   10.014020
H        9.017407    4.000712   10.953514
C       11.038052    3.658063   10.189497
H       11.390680    4.655472   10.520369
C       11.744092    3.277034    8.868895
H       12.833775    3.219514    9.025811
H       11.421598    2.261057    8.587193
H       11.322135    2.944179   10.984839
H        9.152384    2.656802    9.804364
C       11.961738    2.661970    5.215408
C       13.026078    2.274362    4.159659
C       11.668572    1.440633    6.119076
H       11.026901    2.897674    4.670610
C       12.588178    1.051317    3.326887
H       13.969725    2.017738    4.678669
H       13.240549    3.121427    3.489146
C       11.254692    0.200679    5.293400
H       12.566221    1.194911    6.720364
H       10.858929    1.668051    6.829054
C       12.295144   -0.163061    4.222338
H       13.372226    0.811513    2.585629
H       11.681866    1.314274    2.746410
H       11.078550   -0.651987    5.975085
H       10.284141    0.409655    4.799427
H       11.946012   -1.021520    3.619442
H       13.232771   -0.486575    4.717333
C       14.165971    4.161811    6.666298
C       15.164107    4.477733    5.521092
C       14.528816    5.021202    7.903795
H       14.265948    3.091716    6.950356
C       16.621693    4.229061    5.962852
H       15.011265    5.529406    5.216551
H       14.949228    3.873161    4.627700
C       15.983382    4.761577    8.354423
H       14.418016    6.087885    7.648738
H       13.850519    4.830552    8.750240
C       16.987339    5.035280    7.221008
H       17.307101    4.478699    5.131861
H       16.764512    3.148553    6.171199
H       16.213442    5.386932    9.236893
H       16.080635    3.706900    8.683558
H       18.016476    4.800066    7.550134
H       16.972349    6.116014    6.976894
C       10.372750    7.995288    1.655485
C        9.019897    7.278540    1.430663
C       10.471724    9.197175    0.682335
H       11.176361    7.281405    1.388379
C        8.873999    6.794287   -0.027034
H        8.194479    7.981909    1.652126
H        8.903658    6.433104    2.126169
C       10.321553    8.730546   -0.783896
H        9.679503    9.935797    0.912185
H       11.435628    9.721382    0.784830
C        9.008554    7.963805   -1.018305
H        7.898887    6.288465   -0.158080
H        9.657179    6.038986   -0.234988
H       10.385584    9.604557   -1.458187
H       11.177286    8.074128   -1.038133
H        8.955335    7.598922   -2.060451
H        8.152698    8.655321   -0.882966
H       14.437394    5.051291    0.518885
H       12.636202    3.593768   -0.422192
H       15.108509   10.525458    2.306806
O       13.482640    7.158708    4.935351
C       13.949202    7.929480    6.009351
H       14.981300    7.614312    6.290374
H       14.025796    9.013177    5.755631
H       13.325208    7.862606    6.926059
H       10.487293    3.310141    0.824149
