111
1
Ru       -0.474365   -0.065736    0.134021
P        0.735069   -0.036176   -1.937575
P       -1.761832   -0.883006    1.971133
C        1.944152    1.412312   -2.220205
H        2.274795    1.343934   -3.275359
C        1.221088    2.766032   -2.026889
H        0.837825    2.822127   -0.990685
H        0.337261    2.834270   -2.687232
C        2.167511    3.956254   -2.290352
H        2.467096    3.956660   -3.357857
H        1.630237    4.906291   -2.115107
C        3.427925    3.878351   -1.409529
H        3.136779    3.993648   -0.346790
H        4.112966    4.714414   -1.641471
C        4.147145    2.529260   -1.592294
H        5.025624    2.465634   -0.924383
H        4.534443    2.459893   -2.629029
C        3.201950    1.337656   -1.322755
H        3.747330    0.391721   -1.488342
H        2.901722    1.346993   -0.260222
C        1.858398   -1.573902   -2.130531
H        2.481774   -1.507056   -1.215499
C        2.795363   -1.608887   -3.360501
H        3.373069   -0.672706   -3.457849
H        2.188349   -1.706097   -4.281343
C        3.762198   -2.811634   -3.282488
H        4.425384   -2.685815   -2.403329
H        4.419346   -2.822916   -4.171622
C        2.997701   -4.142285   -3.159595
H        2.429511   -4.320199   -4.094796
H        3.705190   -4.985581   -3.057832
C        2.017933   -4.111599   -1.971848
H        2.592022   -4.061840   -1.025018
H        1.430078   -5.047211   -1.932988
C        1.066309   -2.898525   -2.042936
H        0.418638   -3.004204   -2.936953
H        0.401777   -2.876591   -1.163630
C       -0.791601   -1.499594    3.511525
H       -0.625233   -0.556732    4.072909
C       -1.555664   -2.476399    4.439985
H       -2.554958   -2.089824    4.700114
H       -1.717585   -3.434148    3.908399
C       -0.756399   -2.758404    5.731392
H       -0.661113   -1.818427    6.311118
H       -1.318123   -3.464713    6.370379
C        0.646545   -3.308992    5.419724
H        0.547456   -4.307151    4.947668
H        1.218174   -3.459199    6.353897
C        1.406542   -2.370686    4.464758
H        1.614403   -1.412741    4.982484
H        2.389748   -2.801592    4.200563
C        0.602967   -2.081812    3.179323
H        0.482118   -3.020336    2.603425
H        1.160611   -1.394497    2.524937
C       -2.941315    0.450363    2.679849
H       -3.474988    0.779339    1.764685
C       -0.321300   -0.082069   -3.548760
H       -0.435367   -1.173954   -3.712812
C        0.339171    0.520137   -4.812802
H        1.354395    0.118697   -4.970300
H        0.448814    1.614446   -4.682754
C       -0.521341    0.257577   -6.068933
H       -0.034577    0.707098   -6.954183
H       -0.565535   -0.834245   -6.255837
C       -1.950457    0.803703   -5.901745
H       -1.910633    1.909389   -5.834511
H       -2.560934    0.565332   -6.792026
C       -2.607800    0.243729   -4.627340
H       -2.758986   -0.848540   -4.745661
H       -3.611171    0.684870   -4.483749
C       -1.742429    0.499041   -3.375745
H       -1.679068    1.589758   -3.194980
H       -2.218589    0.059740   -2.484205
C       -4.005335    0.013358    3.712601
H       -4.574035   -0.864919    3.358732
H       -3.505802   -0.286575    4.653648
C       -4.976500    1.173803    4.025019
H       -5.538010    1.434143    3.105608
H       -5.726195    0.845290    4.768426
C       -4.221648    2.416300    4.532064
H       -3.758059    2.182753    5.511731
H       -4.926225    3.249220    4.709779
C       -3.123146    2.843080    3.540669
H       -3.592501    3.196380    2.601514
H       -2.548344    3.696450    3.944640
C       -2.164508    1.678455    3.210760
H       -1.610825    1.398757    4.129446
H       -1.411958    2.007030    2.475092
C       -2.947609   -2.308915    1.547584
H       -3.422091   -2.598312    2.506374
C       -2.194735   -3.536562    0.985913
H       -1.665008   -3.228653    0.065148
H       -1.418104   -3.876770    1.694256
C       -3.160229   -4.698128    0.669378
H       -3.620619   -5.061973    1.610204
H       -2.594011   -5.549583    0.248928
C       -4.271578   -4.257849   -0.300743
H       -3.818849   -4.001292   -1.279185
H       -4.975249   -5.089900   -0.487026
C       -5.022911   -3.030454    0.245533
H       -5.786766   -2.690100   -0.477577
H       -5.569657   -3.318721    1.166091
C       -4.059491   -1.867872    0.567939
H       -4.633531   -1.018397    0.979309
H       -3.583616   -1.508905   -0.364811
H        0.361087   -1.429729    0.382079
H       -1.417764   -1.065858   -0.731861
N       -1.659468    1.478707   -0.234598
N        0.795637    0.935093    1.268838
N       -2.376554    2.344691   -0.426263
N        1.525942    1.463136    1.969659

111
TS-N2-diss
Ru       -0.542430   -0.100673    0.072556
P        0.634503   -0.115219   -1.983348
P       -1.607519   -0.744905    2.075978
C        2.080981    1.125992   -2.085683
H        2.498598    1.062306   -3.114604
C        1.580156    2.573339   -1.851111
H        1.111708    2.616924   -0.838022
H        0.791110    2.831335   -2.574350
C        2.733075    3.588685   -1.937845
H        3.135497    3.596417   -2.974861
H        2.352519    4.609547   -1.743549
C        3.871591    3.249275   -0.957735
H        3.498716    3.360777    0.077516
H        4.707017    3.960839   -1.072593
C        4.364824    1.799424   -1.161760
H        5.136150    1.549428   -0.415508
H        4.851696    1.724505   -2.156828
C        3.206014    0.784924   -1.089074
H        3.599214   -0.236579   -1.271685
H        2.785549    0.776199   -0.059883
C        1.494886   -1.793670   -2.319813
H        2.100419   -1.919003   -1.406315
C        2.430128   -1.876028   -3.552692
H        3.170410   -1.058874   -3.550042
H        1.829665   -1.775776   -4.472089
C        3.161335   -3.237858   -3.592145
H        3.828648   -3.320508   -2.706312
H        3.817655   -3.282766   -4.484187
C        2.167069   -4.407600   -3.587060
H        1.588636   -4.397868   -4.526926
H        2.715719   -5.380088   -3.574941
C        1.211764   -4.322239   -2.391111
H        1.772924   -4.459175   -1.453448
H        0.459266   -5.144237   -2.431773
C        0.481387   -2.958054   -2.343911
H       -0.171593   -2.869738   -3.230378
H       -0.168689   -2.895703   -1.455789
C       -0.465843   -1.224019    3.550603
H       -0.322936   -0.249460    4.057676
C       -1.039344   -2.212955    4.586818
H       -2.045225   -1.882160    4.942191
H       -1.183102   -3.206413    4.119763
C       -0.099595   -2.366980    5.798599
H       -0.034192   -1.399419    6.329288
H       -0.519464   -3.092659    6.514585
C        1.324706   -2.796106    5.361614
H        1.279423   -3.823968    4.949207
H        1.991279   -2.846353    6.240182
C        1.888103   -1.837174    4.302253
H        2.043730   -0.836594    4.754467
H        2.892681   -2.182515    3.960106
C        0.941208   -1.694126    3.094683
H        0.854692   -2.664366    2.575549
H        1.354490   -0.992817    2.349275
C       -2.747002    0.593712    2.844942
H       -3.369185    0.880123    1.965839
C       -0.358144    0.165204   -3.611498
H       -0.636995   -0.862282   -3.893551
C        0.417478    0.787299   -4.798244
H        1.357730    0.233973   -4.996273
H        0.708995    1.823182   -4.554729
C       -0.444381    0.802851   -6.078970
H        0.127987    1.252130   -6.910573
H       -0.665884   -0.242573   -6.381137
C       -1.769540    1.555973   -5.855716
H       -1.551568    2.625341   -5.662627
H       -2.388504    1.525906   -6.769279
C       -2.539580    0.975151   -4.655641
H       -2.864005   -0.059599   -4.898786
H       -3.461418    1.557065   -4.470293
C       -1.674910    0.946738   -3.375823
H       -1.443432    1.981153   -3.074894
H       -2.235100    0.492244   -2.544382
C       -3.705372    0.200199    4.007078
H       -4.269675   -0.740618    3.747814
H       -3.082692   -0.019235    4.914440
C       -4.669375    1.358292    4.323224
H       -5.285952    1.554880    3.488605
H       -5.342536    1.041757    5.152717
C       -3.859664    2.653023    4.743107
H       -3.324891    2.409650    5.658624
H       -4.572980    3.454119    4.952857
C       -2.884016    3.023131    3.622309
H       -3.447082    3.336458    2.719663
H       -2.295848    3.891116    3.943288
C       -1.945098    1.857330    3.248653
H       -1.307932    1.620670    4.121764
H       -1.270525    2.165957    2.431941
C       -2.789904   -2.228022    1.888739
H       -3.165440   -2.449837    2.907012
C       -2.066314   -3.481817    1.349520
H       -1.637191   -3.238312    0.358843
H       -1.211549   -3.749327    1.995748
C       -3.033271   -4.677321    1.227626
H       -3.394078   -4.961750    2.235458
H       -2.494087   -5.557560    0.827742
C       -4.240668   -4.333415    0.337043
H       -3.887583   -4.150052   -0.698778
H       -4.941728   -5.188025    0.285301
C       -4.964403   -3.076077    0.851827
H       -5.798337   -2.803656    0.177088
H       -5.418901   -3.294682    1.837188
C       -4.000032   -1.878742    0.990680
H       -4.546420   -1.006310    1.387611
H       -3.623808   -1.585197   -0.010483
H        0.193976   -1.549798    0.283058
H       -1.663938   -0.881871   -0.672103
N       -1.473344    1.589620   -0.150348
N        1.633665    1.921886    2.363149
N       -2.038650    2.582918   -0.252102
N        2.088550    2.491301    3.215289

109
1•N2
Ru        0.321610   -0.562655    0.195375
P        1.395230   -0.304138   -1.884386
P       -1.114813   -1.249382    1.933590
C        2.765441    1.005586   -2.104643
H        3.026344    1.023566   -3.182451
C        2.275822    2.418642   -1.706609
H        1.941133    2.404237   -0.653225
H        1.399648    2.711415   -2.312379
C        3.391705    3.472748   -1.871644
H        3.655040    3.561675   -2.945153
H        3.016991    4.464237   -1.557284
C        4.649633    3.092834   -1.070011
H        4.410143    3.108256    0.011261
H        5.448615    3.840274   -1.228920
C        5.144071    1.687835   -1.458885
H        6.020308    1.402703   -0.848105
H        5.486845    1.700637   -2.513444
C        4.032755    0.628027   -1.299764
H        4.418161   -0.357301   -1.617885
H        3.766343    0.532449   -0.230401
C        2.249033   -1.890148   -2.536233
H        2.983832   -2.088489   -1.728752
C        3.020376   -1.776487   -3.871347
H        3.723316   -0.924937   -3.860029
H        2.303795   -1.586887   -4.693956
C        3.791090   -3.079276   -4.180688
H        4.569257   -3.230610   -3.405921
H        4.324050   -2.980258   -5.144473
C        2.852511   -4.299238   -4.204721
H        2.148375   -4.197773   -5.055087
H        3.428660   -5.225575   -4.384008
C        2.050444   -4.405795   -2.894585
H        2.744065   -4.629293   -2.059287
H        1.339544   -5.251089   -2.945401
C        1.289784   -3.100765   -2.578295
H        0.520141   -2.936002   -3.359794
H        0.751973   -3.181586   -1.619372
C       -0.371892   -1.411144    3.699781
H       -0.388961   -0.360457    4.059340
C       -1.157856   -2.278118    4.713174
H       -2.221192   -1.989331    4.757954
H       -1.132631   -3.335337    4.384143
C       -0.533918   -2.187780    6.123891
H       -0.625902   -1.147019    6.494352
H       -1.105585   -2.821905    6.826829
C        0.950539   -2.595392    6.113777
H        1.027831   -3.672213    5.861663
H        1.389276   -2.477315    7.121638
C        1.742774   -1.775934    5.078360
H        1.772293   -0.714348    5.395844
H        2.793200   -2.118008    5.036912
C        1.109459   -1.861236    3.674111
H        1.167457   -2.907074    3.312544
H        1.681871   -1.255362    2.955349
C       -2.526981    0.033887    2.134712
H       -3.022539   -0.019268    1.142923
C        0.076054    0.137028   -3.198631
H       -0.340675   -0.859785   -3.452165
C        0.531005    0.818308   -4.508305
H        1.324641    0.234804   -5.005696
H        0.968028    1.809874   -4.280801
C       -0.659924    1.011307   -5.474007
H       -0.319090    1.521433   -6.393881
H       -1.036234    0.016976   -5.787715
C       -1.805945    1.801766   -4.814901
H       -1.460519    2.833740   -4.603750
H       -2.659818    1.893702   -5.510923
C       -2.255318    1.140671   -3.497171
H       -2.705920    0.152556   -3.718798
H       -3.043528    1.745025   -3.011510
C       -1.065996    0.945671   -2.534630
H       -0.687440    1.937495   -2.219412
H       -1.396430    0.414634   -1.615978
C       -3.600295   -0.228357    3.213853
H       -4.026525   -1.242884    3.111712
H       -3.131863   -0.177518    4.215556
C       -4.727651    0.825724    3.148124
H       -5.257475    0.731980    2.178947
H       -5.477184    0.625044    3.935819
C       -4.167276    2.253267    3.287408
H       -3.733583    2.374851    4.300274
H       -4.980347    2.997389    3.203424
C       -3.077256    2.526931    2.234342
H       -3.538351    2.522660    1.226138
H       -2.645226    3.534293    2.377651
C       -1.957449    1.465616    2.277668
H       -1.409132    1.555036    3.236792
H       -1.215161    1.661762    1.482461
C       -2.067086   -2.880977    1.682513
H       -2.625472   -3.062139    2.622528
C       -1.084013   -4.053915    1.459172
H       -0.468149   -3.824077    0.568832
H       -0.383177   -4.140866    2.308932
C       -1.823005   -5.392721    1.254798
H       -2.359757   -5.663005    2.186705
H       -1.089865   -6.199736    1.071258
C       -2.833054   -5.307223    0.096696
H       -2.285043   -5.145614   -0.852737
H       -3.379651   -6.262038   -0.012551
C       -3.818830   -4.145573    0.315709
H       -4.514624   -4.060980   -0.539499
H       -4.442703   -4.362284    1.206439
C       -3.084718   -2.802880    0.522024
H       -3.828413   -2.006711    0.706922
H       -2.542303   -2.526969   -0.403120
H        1.265677   -1.754284    0.530596
H       -0.545571   -1.636911   -0.699181
N        1.375618    0.654015    1.274534
N        1.993447    1.368113    1.928344

130
Int-1
Ru       -0.165522   -0.036523    0.362765
H        1.216856   -0.268098   -0.479987
P       -0.226874    1.983781   -0.865791
P        0.666153   -1.772455    1.770035
C       -3.906615   -2.271098   -1.586835
C       -2.788752   -2.542136   -2.416000
C       -2.991344   -3.415198   -3.531005
C       -4.264367   -3.966771   -3.778303
C       -5.344652   -3.667726   -2.935970
C       -5.168318   -2.816549   -1.833365
H       -6.008108   -2.578512   -1.173861
C       -1.496412   -1.894326   -2.052973
O       -1.442081   -1.284071   -0.951217
C       -0.283375   -1.925939   -2.948132
H       -0.533513   -1.636141   -3.981957
H        0.131034   -2.947355   -3.008179
H        0.466755   -1.244556   -2.520969
O       -1.902909   -3.695631   -4.324190
C        1.363697    2.418561   -1.839153
H        1.164945    3.402072   -2.312233
C        1.667918    1.396219   -2.956008
H        1.839302    0.413796   -2.476642
H        0.803300    1.275365   -3.633225
C        2.917593    1.792490   -3.770492
H        2.724579    2.746740   -4.301455
C        4.148484    1.956539   -2.861026
H        5.025588    2.283312   -3.449733
H        4.409295    0.972033   -2.424201
C        3.860758    2.952879   -1.723791
H        3.719990    3.964875   -2.154828
H        4.729031    3.022301   -1.042562
C        2.600594    2.560938   -0.922023
H        2.426266    3.313977   -0.133162
H        2.762348    1.594812   -0.407487
C       -0.401558    3.578572    0.192191
H        0.606358    3.625796    0.653838
C       -0.629839    4.903945   -0.569970
H        0.085163    5.018227   -1.404403
H       -1.642542    4.897696   -1.017334
C       -0.522739    6.119431    0.377261
H        0.511966    6.183579    0.769921
H       -0.702181    7.053010   -0.187896
C       -1.507786    6.000798    1.554430
H       -1.391662    6.858047    2.242985
H       -2.544690    6.048761    1.164912
C       -1.310020    4.671606    2.305471
H       -2.053421    4.571639    3.117550
H       -0.313363    4.676043    2.791748
C       -1.401560    3.452449    1.362856
H       -2.434651    3.369239    0.974424
H       -1.198149    2.527501    1.923436
C       -0.732641   -2.636102    2.760000
H       -1.254554   -1.762956    3.200932
C       -1.743706   -3.326390    1.815514
H       -2.017866   -2.649064    0.989041
H       -1.270458   -4.218148    1.355291
C       -3.004907   -3.775818    2.583836
H       -3.535644   -2.876544    2.953471
H       -3.700039   -4.291236    1.895540
C       -2.653310   -4.687346    3.774717
H       -3.564413   -4.951179    4.342885
C       -1.618398   -4.020988    4.700342
H       -2.072596   -3.129227    5.176538
C       -0.357776   -3.588158    3.918091
H        0.366639   -3.119476    4.608103
H        0.128570   -4.495678    3.511200
H       -1.335559   -4.705962    5.521394
H       -2.234687   -5.640620    3.392784
C        1.627161   -3.256739    1.002535
C        2.396266   -2.892902   -0.287110
C        2.563470   -4.038539    1.957246
H        0.800087   -3.936559    0.707982
C        2.960690   -4.151104   -0.978512
H        3.230238   -2.207522   -0.038103
H        1.740924   -2.328595   -0.968298
C        3.123609   -5.306378    1.274707
H        3.412561   -3.390120    2.247825
H        2.049277   -4.318054    2.891305
C        3.861349   -4.967393   -0.032976
H        3.518829   -3.863143   -1.888916
H        2.117562   -4.788520   -1.315379
H        3.796033   -5.840950    1.971266
H        2.286324   -5.998777    1.054041
H        4.212617   -5.890845   -0.529446
H        4.767156   -4.374569    0.205593
C        1.820262   -1.157034    3.158044
C        3.086442   -0.475392    2.590783
C        1.087958   -0.204693    4.131485
H        2.132219   -2.058899    3.721703
C        4.021127    0.018206    3.715168
H        2.769953    0.377943    1.961940
H        3.635953   -1.165376    1.925137
C        2.024600    0.292037    5.253447
H        0.703767    0.658477    3.555073
H        0.208763   -0.701402    4.579561
C        3.287564    0.963174    4.684165
H        4.901767    0.522190    3.275301
H        4.409185   -0.852907    4.281355
H        1.477865    0.991462    5.912644
H        2.324626   -0.566518    5.888098
H        3.960950    1.278155    5.502724
H        2.996109    1.884527    4.141603
C       -1.567406    2.024879   -2.239843
C       -2.988884    2.016954   -1.630393
C       -1.473301    3.071879   -3.375344
H       -1.413195    1.026331   -2.700923
C       -4.060869    1.757798   -2.709594
H       -3.189169    2.997546   -1.155342
H       -3.056429    1.256837   -0.833302
C       -2.539121    2.796915   -4.460072
H       -1.634252    4.086283   -2.968425
H       -0.470142    3.074619   -3.836411
C       -3.959658    2.770261   -3.865761
H       -5.068123    1.791142   -2.254770
H       -3.930931    0.731631   -3.107122
H       -2.467653    3.558872   -5.258534
H       -2.325492    1.819921   -4.939037
H       -4.701915    2.536976   -4.651345
H       -4.211505    3.781214   -3.486627
H       -6.325383   -4.106130   -3.148530
H       -4.417848   -4.635451   -4.627926
C       -2.081925   -4.582884   -5.435527
H       -1.094098   -4.657950   -5.911407
H       -2.407554   -5.585481   -5.102544
H       -2.810764   -4.178886   -6.162017
H        3.111772    1.033939   -4.551523
H       -3.740333   -1.604501   -0.735791
H        0.712128    0.892797    1.310710
N       -1.802634    0.175198    1.394195
N       -2.785935    0.224404    1.983412

130
Int-1a
Ru       -0.320274    0.248935    0.153966
P        0.497087    0.712378   -2.082925
P       -1.615241   -0.959434    1.779231
C        1.398469    2.356605   -2.439148
H        1.498121    2.407374   -3.542066
C        0.551249    3.564951   -1.975305
H        0.431266    3.511919   -0.878643
H       -0.464201    3.525454   -2.409619
C        1.229236    4.897288   -2.359795
H        1.267311    4.984876   -3.464848
H        0.618940    5.745702   -1.998938
C        2.659409    4.985263   -1.795354
H        2.608294    5.017754   -0.689331
H        3.145399    5.924310   -2.119790
C        3.499178    3.767054   -2.223450
H        4.508477    3.816158   -1.773323
H        3.646705    3.793903   -3.322789
C        2.815606    2.440195   -1.828462
H        3.441785    1.590082   -2.152638
H        2.725920    2.377324   -0.730908
C        1.741319   -0.601051   -2.715364
H        2.521822   -0.554202   -1.929430
C        2.420982   -0.347361   -4.081719
H        2.841509    0.671529   -4.142372
H        1.669731   -0.432875   -4.890269
C        3.534170   -1.386975   -4.341452
H        4.325350   -1.268430   -3.574782
H        4.010896   -1.190277   -5.319676
C        2.982928   -2.823575   -4.290103
H        2.276506   -2.970234   -5.131978
H        3.798155   -3.556446   -4.434281
C        2.248338   -3.087186   -2.962632
H        2.980997   -3.065047   -2.131578
H        1.802285   -4.099134   -2.962316
C        1.155238   -2.031361   -2.690265
H        0.369003   -2.124929   -3.466986
H        0.671155   -2.220283   -1.716998
C       -0.795137   -1.994895    3.188862
H       -0.576375   -1.216368    3.949205
C       -1.663508   -3.086077    3.864621
H       -2.647771   -2.697463    4.169327
H       -1.856320   -3.900280    3.139365
C       -0.941485   -3.684438    5.093244
H       -0.807531   -2.891193    5.855868
H       -1.577555   -4.460556    5.558002
C        0.432106   -4.268171    4.717270
H        0.283602   -5.144665    4.055034
H        0.953786   -4.640597    5.617966
C        1.294116   -3.224138    3.983999
H        1.555414   -2.408088    4.688321
H        2.250703   -3.671500    3.657201
C        0.553089   -2.625440    2.770280
H        0.369205   -3.428453    2.030024
H        1.183024   -1.884110    2.257855
C       -2.894175    0.160205    2.686436
H       -3.400405    0.634931    1.821985
C       -0.875767    0.673190   -3.442902
H       -0.926825   -0.409675   -3.681679
C       -0.558790    1.433695   -4.754665
H        0.435740    1.169115   -5.149418
H       -0.536790    2.521390   -4.548782
C       -1.631083    1.160904   -5.832910
H       -1.382652    1.718970   -6.754722
H       -1.610291    0.085592   -6.102011
C       -3.038962    1.535541   -5.337583
H       -3.089580    2.632343   -5.185810
H       -3.797297    1.289076   -6.103437
C       -3.359014    0.827054   -4.009240
H       -3.431248   -0.265011   -4.188538
H       -4.345986    1.148035   -3.628126
C       -2.276849    1.090929   -2.941303
H       -2.275456    2.167803   -2.684051
H       -2.520058    0.550786   -2.012478
C       -3.988987   -0.508347    3.550250
H       -4.480621   -1.338161    3.012682
H       -3.528778   -0.942124    4.458282
C       -5.048410    0.524957    3.994377
H       -5.563568    0.925918    3.098701
H       -5.823327    0.027221    4.606469
C       -4.403941    1.683954    4.776063
H       -3.991488    1.292170    5.727815
H       -5.166090    2.435931    5.051053
C       -3.272500    2.337374    3.961887
H       -3.701883    2.839882    3.073152
H       -2.772938    3.124720    4.555765
C       -2.229014    1.303220    3.485657
H       -1.706303    0.881997    4.368666
H       -1.469458    1.807805    2.865846
C       -2.793108   -2.248223    0.985878
H       -3.298064   -2.736443    1.842588
C       -2.033361   -3.339525    0.198255
H       -1.473588   -2.857108   -0.624836
H       -1.280169   -3.830114    0.839619
C       -2.993101   -4.403492   -0.376124
H       -3.473165   -4.953886    0.458311
H       -2.418542   -5.151291   -0.953500
C       -4.085215   -3.766772   -1.253943
H       -3.614359   -3.313659   -2.149100
H       -4.785446   -4.538752   -1.622816
C       -4.844530   -2.677336   -0.476612
H       -5.596612   -2.190678   -1.124553
H       -5.406170   -3.148842    0.355159
C       -3.885260   -1.611751    0.096549
H       -4.468500   -0.862104    0.659686
H       -3.397471   -1.070892   -0.736593
H       -1.276761   -0.649971   -0.733755
N       -1.584527    1.769658    0.211170
N       -2.344393    2.619991    0.239880
O        1.109420    1.803484    0.874266
C        1.616985    0.838103    1.554888
H        0.520879   -1.125818    0.023290
C        1.394466    0.798954    3.065256
H        1.527491   -0.205865    3.492208
H        2.165091    1.454576    3.515584
H        0.406875    1.197088    3.327985
C        2.982057    0.271557    1.139534
C        4.119967    1.103749    1.357237
C        3.212392   -1.020501    0.640223
C        5.417779    0.647240    1.058272
C        4.506180   -1.487694    0.344059
H        2.340757   -1.655710    0.459255
C        5.606811   -0.649032    0.551810
H        6.282872    1.294615    1.220644
H        4.644484   -2.501264   -0.045401
H        6.621238   -0.993922    0.324846
O        3.863013    2.355305    1.875310
C        4.973057    3.223853    2.115877
H        4.540682    4.149123    2.522065
H        5.676623    2.791035    2.852241
H        5.516899    3.453207    1.180411

130
TS-s8-1
Ru        0.037687    0.324821    0.135291
P        0.955664    0.817085   -2.054440
P       -1.352523   -0.739632    1.788221
C        1.588485    2.584024   -2.399755
H        1.768022    2.646541   -3.491131
C        0.511502    3.628207   -2.021049
H        0.319482    3.557983   -0.934714
H       -0.448168    3.412143   -2.524376
C        0.975764    5.057929   -2.370532
H        1.089174    5.148765   -3.470013
H        0.199190    5.786794   -2.073904
C        2.316500    5.394636   -1.692013
H        2.167245    5.420970   -0.594697
H        2.658916    6.402790   -1.991247
C        3.386689    4.339082   -2.027625
H        4.329755    4.562107   -1.493728
H        3.623169    4.389669   -3.110317
C        2.909189    2.914094   -1.672177
H        3.698496    2.184789   -1.928396
H        2.736299    2.841495   -0.583472
C        2.420987   -0.298600   -2.570359
H        3.184789   -0.062284   -1.804955
C        3.043725   -0.036638   -3.960952
H        3.321415    1.026322   -4.078209
H        2.301779   -0.264171   -4.750547
C        4.284082   -0.928464   -4.190331
H        5.065268   -0.661110   -3.451494
H        4.711840   -0.726224   -5.189823
C        3.933444   -2.420449   -4.045213
H        3.225813   -2.706717   -4.849345
H        4.834826   -3.045528   -4.183871
C        3.287552   -2.702680   -2.676224
H        4.039837   -2.527383   -1.882507
H        2.989778   -3.764974   -2.599862
C        2.064335   -1.796856   -2.418805
H        1.268699   -2.065850   -3.143040
H        1.642091   -1.981058   -1.415399
C       -0.622609   -2.039276    3.013090
H       -0.177193   -1.399249    3.801737
C       -1.622191   -2.997539    3.707786
H       -2.466237   -2.449478    4.155636
H       -2.054555   -3.687933    2.958431
C       -0.911802   -3.834185    4.796320
H       -0.545419   -3.155406    5.592453
H       -1.638351   -4.515496    5.276631
C        0.272899   -4.631138    4.220714
H       -0.113614   -5.397780    3.519591
H        0.797401   -5.178362    5.025384
C        1.249904   -3.708939    3.467398
H        1.738025   -3.024906    4.191024
H        2.058846   -4.302324    3.002482
C        0.524230   -2.873662    2.392396
H        0.108100   -3.557852    1.627919
H        1.229876   -2.220647    1.853924
C       -2.283739    0.539325    2.884156
H       -2.809624    1.123021    2.101684
C       -0.260189    0.497090   -3.531308
H       -0.000918   -0.546346   -3.806397
C       -0.044877    1.374547   -4.790125
H        1.014275    1.397408   -5.095169
H       -0.330462    2.419459   -4.562001
C       -0.904658    0.873516   -5.972279
H       -0.739964    1.522109   -6.852696
H       -0.564492   -0.141105   -6.262547
C       -2.399017    0.823938   -5.609192
H       -2.765331    1.855937   -5.438126
H       -2.988288    0.416659   -6.451394
C       -2.624688   -0.008674   -4.334486
H       -2.372635   -1.068510   -4.543058
H       -3.692000    0.009055   -4.046368
C       -1.758829    0.495859   -3.161216
H       -2.078675    1.519594   -2.889523
H       -1.919703   -0.130627   -2.268929
C       -3.352342    0.037838    3.881670
H       -4.053324   -0.669611    3.403345
H       -2.857649   -0.508464    4.708108
C       -4.141985    1.221893    4.484024
H       -4.704061    1.730218    3.675359
H       -4.894943    0.844988    5.201023
C       -3.204108    2.233730    5.167435
H       -2.732129    1.751622    6.047468
H       -3.781421    3.093720    5.553899
C       -2.104101    2.711551    4.201502
H       -2.564070    3.300268    3.383403
H       -1.402635    3.390815    4.719953
C       -1.325476    1.529038    3.584847
H       -0.781771    1.003542    4.397419
H       -0.568866    1.901219    2.871587
C       -2.839900   -1.702383    1.049361
H       -3.364557   -2.112516    1.935486
C       -2.416241   -2.894528    0.161664
H       -1.853477   -2.506506   -0.708463
H       -1.724179   -3.562496    0.703196
C       -3.637138   -3.705406   -0.323654
H       -4.134291   -4.176238    0.548686
H       -3.299532   -4.533117   -0.974557
C       -4.652159   -2.816260   -1.063380
H       -4.192933   -2.441596   -1.999756
H       -5.538920   -3.405655   -1.361186
C       -5.067648   -1.618287   -0.191255
H       -5.758619   -0.956381   -0.744908
H       -5.627365   -1.987460    0.691991
C       -3.842492   -0.808125    0.284744
H       -4.183423    0.034571    0.910577
H       -3.337205   -0.362618   -0.591206
H       -0.539133   -0.904779   -0.704441
N       -1.427645    1.494238   -0.179325
N       -2.255050    2.284716   -0.262824
O        1.356071    1.816542    1.188166
C        2.045308    0.759063    1.490433
H        1.454388   -0.509683    0.636272
C        1.980162    0.253848    2.941961
H        2.351661   -0.776147    3.052137
H        2.645200    0.917455    3.524872
H        0.965836    0.342970    3.345373
C        3.498414    0.606671    0.991175
C        4.424969    1.661804    1.229629
C        4.005069   -0.610376    0.508985
C        5.788766    1.497823    0.912318
C        5.366829   -0.790132    0.210519
H        3.299390   -1.434515    0.353181
C        6.254339    0.275859    0.401950
H        6.493663    2.316462    1.075201
H        5.724772   -1.752736   -0.167376
H        7.317803    0.163270    0.166144
O        3.919402    2.805162    1.800158
C        4.826216    3.874462    2.081803
H        4.213775    4.664780    2.537973
H        5.616203    3.562950    2.791440
H        5.295314    4.261813    1.157892

130
Int-s8-2
Ru       -0.315467    0.053809    0.096441
P        0.606872    0.577877   -2.087267
P       -1.717186   -0.967681    1.778993
C        1.223395    2.356574   -2.386683
H        1.425709    2.443478   -3.472639
C        0.129419    3.383332   -2.008081
H       -0.083932    3.287590   -0.927780
H       -0.817895    3.172714   -2.536479
C        0.590938    4.823994   -2.313421
H        0.732202    4.940945   -3.407224
H       -0.199475    5.539396   -2.020698
C        1.910301    5.154650   -1.591610
H        1.732001    5.152744   -0.498435
H        2.251979    6.172358   -1.857487
C        2.997234    4.115711   -1.924582
H        3.923797    4.331203   -1.359854
H        3.262306    4.195802   -2.998940
C        2.523072    2.678530   -1.617883
H        3.325455    1.963579   -1.873807
H        2.321311    2.572409   -0.536171
C        2.092262   -0.514294   -2.593556
H        2.851234   -0.268646   -1.826616
C        2.712073   -0.234178   -3.981873
H        2.978910    0.832753   -4.087158
H        1.972236   -0.460683   -4.773741
C        3.961359   -1.110982   -4.219609
H        4.740343   -0.841746   -3.479287
H        4.385593   -0.895816   -5.217815
C        3.625727   -2.607445   -4.086596
H        2.917746   -2.893898   -4.890320
H        4.532493   -3.222553   -4.233762
C        2.988893   -2.907842   -2.717312
H        3.742961   -2.730733   -1.925725
H        2.703022   -3.973789   -2.647895
C        1.756249   -2.018217   -2.447841
H        0.957897   -2.294185   -3.166130
H        1.341666   -2.216419   -1.443264
C       -0.991215   -2.253358    3.017578
H       -0.545399   -1.606305    3.799820
C       -1.999568   -3.196207    3.720592
H       -2.835257   -2.633208    4.166687
H       -2.442919   -3.886349    2.977692
C       -1.296776   -4.034475    4.812404
H       -0.920004   -3.356204    5.603989
H       -2.030569   -4.704303    5.297672
C       -0.123531   -4.848135    4.236992
H       -0.520522   -5.609995    3.536498
H        0.393911   -5.401675    5.041810
C        0.865903   -3.938934    3.484697
H        1.359530   -3.258803    4.207745
H        1.669223   -4.541906    3.022546
C        0.154679   -3.095768    2.405819
H       -0.257654   -3.772372    1.632684
H        0.876669   -2.447019    1.883825
C       -2.592012    0.354101    2.859437
H       -3.089232    0.959562    2.074262
C       -0.586704    0.254358   -3.578447
H       -0.293342   -0.774309   -3.874224
C       -0.383560    1.166266   -4.814470
H        0.677760    1.224834   -5.107511
H       -0.699977    2.197293   -4.565468
C       -1.217019    0.667406   -6.016216
H       -1.064603    1.341720   -6.879289
H       -0.842517   -0.328858   -6.327123
C       -2.712473    0.562221   -5.669472
H       -3.113022    1.577726   -5.477881
H       -3.280182    0.156908   -6.527250
C       -2.924324   -0.307347   -4.417144
H       -2.635902   -1.353390   -4.647098
H       -3.994575   -0.330697   -4.140722
C       -2.088063    0.198496   -3.223261
H       -2.442549    1.205762   -2.934827
H       -2.237403   -0.451891   -2.345797
C       -3.683101   -0.093738    3.857840
H       -4.420046   -0.764090    3.380229
H       -3.216276   -0.664592    4.683910
C       -4.408862    1.130890    4.459656
H       -4.945448    1.665599    3.650662
H       -5.179067    0.794834    5.178650
C       -3.419048    2.095127    5.139350
H       -2.971156    1.591273    6.019797
H       -3.952001    2.983715    5.524959
C       -2.296912    2.514589    4.171584
H       -2.726918    3.125728    3.353511
H       -1.560981    3.157436    4.688554
C       -1.580430    1.293201    3.556029
H       -1.066053    0.740286    4.369574
H       -0.802586    1.620403    2.842511
C       -3.222238   -1.917169    1.065918
H       -3.749575   -2.300962    1.962312
C       -2.822780   -3.132061    0.197841
H       -2.259801   -2.767638   -0.682316
H       -2.137506   -3.801391    0.746647
C       -4.060516   -3.931595   -0.263196
H       -4.557867   -4.378555    0.621467
H       -3.741489   -4.776198   -0.901608
C       -5.067546   -3.039964   -1.011117
H       -4.610735   -2.691491   -1.958708
H       -5.966356   -3.620493   -1.289487
C       -5.455683   -1.817983   -0.159709
H       -6.139863   -1.155634   -0.721105
H       -6.013939   -2.159558    0.735467
C       -4.212359   -1.019987    0.288571
H       -4.530378   -0.155755    0.896918
H       -3.705857   -0.605977   -0.601887
H       -0.868455   -1.211592   -0.730795
N       -1.750484    1.179312   -0.245035
N       -2.596489    1.949474   -0.363814
O        0.984265    1.468556    1.189575
C        1.731633    0.389241    1.460479
H        1.267166   -0.620517    0.830515
C        1.739793   -0.034287    2.952562
H        2.217191   -1.014889    3.114542
H        2.321749    0.729934    3.494646
H        0.720772   -0.039527    3.357799
C        3.205331    0.358883    0.980278
C        4.081637    1.443459    1.266141
C        3.764625   -0.802977    0.427126
C        5.447567    1.363203    0.926917
C        5.130590   -0.902542    0.106573
H        3.101398   -1.656552    0.239793
C        5.966717    0.193993    0.347099
H        6.114400    2.205363    1.126593
H        5.530636   -1.825816   -0.323974
H        7.031860    0.146698    0.097049
O        3.526510    2.531217    1.895660
C        4.381017    3.632305    2.213160
H        3.735161    4.370572    2.708939
H        5.195248    3.332999    2.900611
H        4.818675    4.082126    1.301985

130
TS-s8-2
Ru       -0.444554   -0.073711    0.081609
P        0.480891    0.580311    2.183408
P       -1.752944   -1.092551   -1.728238
C        1.187814    2.331316    2.399259
H        1.461491    2.425238    3.469747
C        0.113092    3.396784    2.074197
H       -0.187076    3.286697    1.016201
H       -0.799328    3.242103    2.678382
C        0.657035    4.822754    2.301752
H        0.886427    4.961701    3.377885
H       -0.123157    5.563884    2.048471
C        1.930343    5.073444    1.473121
H        1.670372    5.044935    0.396820
H        2.331659    6.083382    1.678248
C        2.994512    3.999063    1.762774
H        3.887137    4.154154    1.128332
H        3.338790    4.102453    2.812639
C        2.446334    2.573818    1.538708
H        3.236365    1.839167    1.775495
H        2.175453    2.420649    0.476910
C        1.950845   -0.577632    2.556965
H        2.668800   -0.326013    1.751605
C        2.663399   -0.372801    3.912439
H        2.979357    0.678836    4.033600
H        1.961174   -0.596468    4.738668
C        3.885294   -1.308061    4.043101
H        4.627191   -1.045562    3.263595
H        4.378795   -1.145709    5.019004
C        3.474439   -2.783358    3.884656
H        2.802267   -3.065594    4.719959
H        4.358863   -3.442322    3.957692
C        2.747428   -3.012081    2.546365
H        3.461909   -2.843467    1.717326
H        2.408918   -4.061252    2.462558
C        1.543455   -2.060934    2.375534
H        0.764156   -2.328456    3.116998
H        1.073238   -2.211948    1.384030
C       -0.996162   -2.324094   -3.000234
H       -0.543593   -1.640442   -3.746602
C       -1.992755   -3.242710   -3.749629
H       -2.817569   -2.662100   -4.193970
H       -2.453528   -3.951047   -3.034739
C       -1.275329   -4.054668   -4.851319
H       -0.880629   -3.357983   -5.617592
H       -2.004168   -4.707047   -5.366834
C       -0.117040   -4.889134   -4.275747
H       -0.529733   -5.663298   -3.598045
H        0.409458   -5.428568   -5.084204
C        0.866329   -4.001341   -3.491581
H        1.370362   -3.305879   -4.191580
H        1.662468   -4.616541   -3.033350
C        0.148074   -3.177626   -2.401632
H       -0.263333   -3.866188   -1.637744
H        0.877086   -2.533134   -1.881114
C       -2.540905    0.289053   -2.788148
H       -3.039922    0.898953   -2.008783
C       -0.661207    0.339099    3.714251
H       -0.481099   -0.727145    3.966789
C       -0.302411    1.189664    4.958320
H        0.768067    1.109609    5.210810
H       -0.495708    2.257194    4.738363
C       -1.153566    0.775312    6.179081
H       -0.885632    1.402959    7.049056
H       -0.904952   -0.268753    6.457230
C       -2.659807    0.878119    5.881162
H       -2.925863    1.942069    5.721003
H       -3.249692    0.534261    6.750605
C       -3.027098    0.070987    4.622876
H       -2.875484   -1.008696    4.826349
H       -4.098711    0.196959    4.382597
C       -2.169805    0.479943    3.407126
H       -2.399919    1.528015    3.135365
H       -2.428152   -0.136859    2.530865
C       -3.616882   -0.090592   -3.829905
H       -4.397821   -0.738041   -3.391053
H       -3.149486   -0.662611   -4.654671
C       -4.265580    1.181613   -4.422103
H       -4.805588    1.718335   -3.616737
H       -5.024603    0.899822   -5.175453
C       -3.211295    2.118673   -5.041658
H       -2.758756    1.619874   -5.922583
H       -3.692623    3.040438   -5.417284
C       -2.101002    2.460173   -4.029917
H       -2.526223    3.069259   -3.207828
H       -1.321258    3.080737   -4.508386
C       -1.461478    1.189608   -3.431145
H       -0.959537    0.630653   -4.247461
H       -0.678277    1.447295   -2.694056
C       -3.284991   -2.038434   -1.088935
H       -3.807617   -2.388867   -2.001361
C       -2.908236   -3.277291   -0.244034
H       -2.336509   -2.936608    0.640807
H       -2.240376   -3.951483   -0.809333
C       -4.160020   -4.057356    0.211608
H       -4.673454   -4.477207   -0.677035
H       -3.856034   -4.919812    0.833218
C       -5.140614   -3.155208    0.981970
H       -4.667350   -2.830176    1.929787
H       -6.048772   -3.720704    1.260774
C       -5.511762   -1.913738    0.151278
H       -6.177309   -1.245867    0.728280
H       -6.085350   -2.232057   -0.742711
C       -4.257868   -1.133791   -0.298602
H       -4.564156   -0.260361   -0.900199
H       -3.733757   -0.735849    0.590186
H       -1.273336   -1.126453    0.983077
N       -1.754861    1.160267    0.245195
N       -2.576419    1.967158    0.313142
O        1.029300    1.039161   -1.067152
C        1.951041    0.120121   -1.574587
H        1.711359   -0.927926   -1.199395
C        1.950381    0.046145   -3.121962
H        2.686616   -0.689699   -3.493515
H        2.200402    1.038350   -3.528640
H        0.953366   -0.234584   -3.491925
C        3.399937    0.342265   -1.084337
C        4.113566    1.551195   -1.325104
C        4.089429   -0.691431   -0.430686
C        5.441923    1.700437   -0.878725
C        5.419338   -0.560563    0.011985
H        3.559950   -1.640274   -0.274346
C        6.089504    0.647511   -0.208963
H        5.982412    2.633185   -1.057481
H        5.920758   -1.394810    0.513214
H        7.123406    0.781010    0.126936
O        3.440163    2.535985   -2.011025
C        4.137189    3.748209   -2.301331
H        3.424031    4.371624   -2.859319
H        5.034033    3.566239   -2.924394
H        4.437473    4.277111   -1.376627

130
Int-s8-3
Ru       -0.590012    0.121548    0.029967
P        0.406801    0.894841    2.104943
P       -1.803582   -0.962161   -1.754647
C        0.748990    2.764229    2.231013
H        1.158899    2.947165    3.244675
C       -0.553700    3.583929    2.073716
H       -0.990469    3.377020    1.078889
H       -1.313511    3.271849    2.812204
C       -0.282939    5.097279    2.203014
H        0.077039    5.320420    3.227794
H       -1.226405    5.658358    2.072510
C        0.768984    5.566156    1.181174
H        0.357862    5.446370    0.158870
H        0.982840    6.643138    1.310829
C        2.062982    4.740476    1.304029
H        2.789890    5.051128    0.529896
H        2.537663    4.954357    2.283374
C        1.792208    3.225181    1.189438
H        2.734388    2.663540    1.303321
H        1.422875    2.980420    0.175895
C        2.109038    0.077983    2.330509
H        2.603949    0.352290    1.378980
C        2.966365    0.560729    3.520527
H        3.081706    1.659989    3.509796
H        2.464022    0.302282    4.473418
C        4.357132   -0.112190    3.508289
H        4.902741    0.198210    2.595006
H        4.952859    0.239775    4.371295
C        4.237442   -1.647140    3.520895
H        3.781663   -1.966889    4.480158
H        5.240068   -2.111148    3.479803
C        3.367994   -2.141257    2.349935
H        3.880904   -1.922021    1.394476
H        3.245955   -3.239369    2.398917
C        1.980982   -1.464462    2.342323
H        1.421526   -1.791618    3.242857
H        1.398836   -1.791893    1.463756
C       -0.902315   -2.162306   -2.954739
H       -0.333134   -1.463727   -3.604539
C       -1.784714   -3.055213   -3.862380
H       -2.543500   -2.464547   -4.398982
H       -2.336380   -3.780927   -3.233779
C       -0.923757   -3.840629   -4.876493
H       -0.423960   -3.124846   -5.559423
H       -1.574858   -4.473239   -5.507719
C        0.139948   -4.698875   -4.169558
H       -0.364670   -5.494090   -3.585189
H        0.779055   -5.211852   -4.911240
C        0.997731   -3.841940   -3.220280
H        1.598057   -3.128500   -3.820427
H        1.717763   -4.479846   -2.674659
C        0.126774   -3.055912   -2.217571
H       -0.408493   -3.782143   -1.577776
H        0.747100   -2.452389   -1.533331
C       -2.657304    0.362079   -2.848266
H       -3.257152    0.896641   -2.083373
C       -0.505388    0.460040    3.740417
H       -0.070135   -0.531659    3.982841
C       -0.218705    1.398225    4.938938
H        0.864932    1.548495    5.081531
H       -0.652158    2.396683    4.737592
C       -0.840083    0.843972    6.240045
H       -0.634367    1.537547    7.076378
H       -0.345703   -0.114138    6.498130
C       -2.354067    0.610785    6.090565
H       -2.859265    1.586902    5.947110
H       -2.770540    0.174848    7.017270
C       -2.654480   -0.295423    4.882770
H       -2.249496   -1.308953    5.079788
H       -3.745738   -0.414165    4.751502
C       -2.029562    0.254502    3.583647
H       -2.513239    1.215474    3.324106
H       -2.231297   -0.429398    2.742619
C       -3.622440   -0.081037   -3.970286
H       -4.362430   -0.813173   -3.600290
H       -3.049471   -0.581021   -4.774383
C       -4.348016    1.138448   -4.582043
H       -4.980797    1.612330   -3.805432
H       -5.031588    0.804858   -5.384564
C       -3.342949    2.171809   -5.124294
H       -2.789016    1.725629   -5.974803
H       -3.874954    3.053830   -5.525313
C       -2.341886    2.597693   -4.034393
H       -2.880945    3.153892   -3.242112
H       -1.589627    3.292784   -4.450600
C       -1.636083    1.382965   -3.395059
H       -0.989845    0.895084   -4.153033
H       -0.973262    1.717108   -2.576764
C       -3.314168   -2.012586   -1.199649
H       -3.711386   -2.431602   -2.146354
C       -2.924894   -3.196995   -0.284371
H       -2.488788   -2.795442    0.650887
H       -2.140767   -3.816101   -0.751245
C       -4.141928   -4.088633    0.044747
H       -4.497984   -4.573769   -0.886675
H       -3.831211   -4.905142    0.722445
C       -5.295080   -3.280450    0.664039
H       -4.980804   -2.897517    1.655331
H       -6.171782   -3.930390    0.840737
C       -5.673853   -2.092110   -0.237404
H       -6.467855   -1.484997    0.234584
H       -6.094269   -2.474563   -1.189669
C       -4.450621   -1.199189   -0.537814
H       -4.761491   -0.353037   -1.174350
H       -4.086535   -0.760123    0.407288
H       -1.148402   -1.084691    0.870296
N       -2.176759    0.987901    0.432917
N       -3.111115    1.643917    0.611165
O        1.309800    0.237736   -0.611224
C        2.070305   -0.014161   -1.784431
H        1.600069   -0.822629   -2.386676
C        2.121387    1.235978   -2.686585
H        2.765389    1.055023   -3.566218
H        2.518466    2.097933   -2.132560
H        1.107384    1.475836   -3.041350
C        3.474116   -0.539873   -1.423056
C        4.514970    0.251988   -0.856682
C        3.773744   -1.889993   -1.677971
C        5.776910   -0.309480   -0.575016
C        5.026190   -2.464360   -1.399633
H        2.991622   -2.510832   -2.124766
C        6.030556   -1.664762   -0.845444
H        6.571479    0.306750   -0.147993
H        5.209665   -3.520630   -1.620206
H        7.018009   -2.081625   -0.620444
O        4.230815    1.579752   -0.606196
C        5.299607    2.419913   -0.164275
H        4.871337    3.430072   -0.091455
H        6.137575    2.425828   -0.886769
H        5.677886    2.113906    0.830024

130
TS-s8-3
Ru        1.461278    0.581547    0.056081
P        1.310788    2.643560   -1.203862
P        1.487072   -1.212802    1.637935
C        5.405884   -2.033340   -2.893016
C        4.134282   -1.438541   -2.867555
C        3.096124   -2.069980   -3.607461
C        3.336452   -3.252953   -4.329724
C        4.621890   -3.821501   -4.327623
C        5.661103   -3.214963   -3.612757
H        6.664641   -3.651488   -3.612991
C        3.818804   -0.164540   -2.082687
O        3.005536   -0.508486   -0.937069
C        5.052257    0.595702   -1.585693
H        5.707964    0.898495   -2.421347
H        5.640269   -0.014826   -0.879857
H        4.725672    1.499443   -1.046355
O        1.870054   -1.441966   -3.563570
C        1.864879    4.099522   -0.088338
H        1.754005    5.028605   -0.682374
C        3.354872    3.932858    0.294246
H        3.470188    2.969411    0.831158
H        3.986925    3.862116   -0.610360
C        3.853849    5.089861    1.185131
H        3.829000    6.033685    0.603768
C        2.982944    5.248867    2.444305
H        3.326803    6.110453    3.045629
H        3.101224    4.351034    3.083394
C        1.498158    5.409558    2.070707
H        1.361556    6.365872    1.526366
H        0.874795    5.476787    2.981224
C        1.002947    4.245556    1.186072
H       -0.058528    4.405907    0.928075
H        1.043093    3.300332    1.760693
C       -0.509778    3.097298   -1.573772
H       -0.926148    3.144090   -0.547972
C       -0.793322    4.460182   -2.243009
H       -0.257263    5.277898   -1.727724
H       -0.426503    4.448012   -3.287605
C       -2.309963    4.757227   -2.254707
H       -2.663272    4.868951   -1.210272
H       -2.500128    5.724575   -2.755918
C       -3.103198    3.628802   -2.940443
H       -4.187061    3.842638   -2.898418
H       -2.831177    3.597078   -4.015097
C       -2.796953    2.261093   -2.300085
H       -3.336048    1.457253   -2.835195
H       -3.169079    2.249833   -1.256918
C       -1.282763    1.964377   -2.292166
H       -0.929204    1.870245   -3.336338
H       -1.073716    1.000301   -1.796826
C       -0.206040   -2.084433    1.807134
H       -0.822810   -1.294197    2.279037
C       -0.875134   -2.390061    0.445363
H       -0.847890   -1.489237   -0.191697
H       -0.303282   -3.170690   -0.092263
C       -2.323661   -2.880158    0.651850
H       -2.922156   -2.057533    1.091004
H       -2.785224   -3.116897   -0.324933
C       -2.382292   -4.107188    1.582364
H       -3.430296   -4.417120    1.749659
C       -1.688652   -3.822551    2.928216
H       -2.261348   -3.048553    3.477236
C       -0.239592   -3.327322    2.724279
H        0.226364   -3.113915    3.704248
H        0.354030   -4.142425    2.266623
H       -1.692546   -4.726911    3.564738
H       -1.877080   -4.962054    1.088943
C        2.737598   -2.660980    1.590511
C        2.592812   -3.549082    0.333118
C        4.203499   -2.196981    1.754238
H        2.473937   -3.270344    2.480803
C        3.561262   -4.750518    0.379802
H        2.802280   -2.932911   -0.559452
H        1.557672   -3.919763    0.236680
C        5.174604   -3.397120    1.787497
H        4.454759   -1.527960    0.910564
H        4.326276   -1.613504    2.683297
C        5.021417   -4.294169    0.546508
H        3.448799   -5.353620   -0.539733
H        3.285918   -5.412063    1.226762
H        6.214513   -3.031027    1.876643
H        4.976665   -3.998815    2.698006
H        5.694596   -5.168713    0.617858
H        5.326605   -3.730009   -0.356006
C        1.809996   -0.550757    3.421453
C        2.794958    0.643988    3.360140
C        0.542788   -0.132506    4.203901
H        2.295451   -1.383854    3.972238
C        3.155188    1.169666    4.764658
H        2.317261    1.451473    2.768389
H        3.711547    0.373679    2.808322
C        0.897378    0.393657    5.612482
H        0.004964    0.655719    3.642251
H       -0.157044   -0.979458    4.306191
C        1.896050    1.562951    5.557135
H        3.844043    2.030632    4.678205
H        3.706469    0.383283    5.319167
H       -0.026722    0.698045    6.137590
H        1.338070   -0.432480    6.206506
H        2.165149    1.890431    6.578252
H        1.413255    2.430202    5.064211
C        2.316907    3.005204   -2.810527
C        1.738287    2.255266   -4.034708
C        2.603985    4.480568   -3.183920
H        3.296585    2.543715   -2.573763
C        2.691196    2.333386   -5.245820
H        0.772544    2.716826   -4.316797
H        1.525399    1.200572   -3.782896
C        3.556566    4.563567   -4.398682
H        1.659966    5.001288   -3.427672
H        3.055925    5.025669   -2.337858
C        3.010202    3.793573   -5.614496
H        2.246341    1.804566   -6.108854
H        3.632380    1.800392   -5.003683
H        3.735468    5.623147   -4.659526
H        4.541059    4.141286   -4.113264
H        3.730795    3.834575   -6.451818
H        2.084696    4.288159   -5.971986
H        4.801230   -4.741614   -4.893874
H        2.534401   -3.731763   -4.896598
C        0.772867   -2.058394   -4.244133
H       -0.096223   -1.416343   -4.043338
H        0.950434   -2.112326   -5.334888
H        0.577865   -3.074118   -3.852994
H        4.910929    4.921445    1.462446
H        6.223235   -1.560157   -2.340483
N       -0.185536    1.012676    0.750932
N       -1.235920    1.235287    1.189002
H        1.732735   -0.524931   -1.202426
H        3.234534    0.494775   -2.749474

130
Int-s8-4
Ru       -0.314381    0.250984    0.367978
P       -0.526804    2.286561   -0.854062
P       -0.293144   -1.628590    1.842032
C        4.533615   -1.846916   -1.895120
C        3.192544   -1.499379   -2.125923
C        2.464191   -2.276166   -3.067610
C        3.058483   -3.354894   -3.741229
C        4.404828   -3.670682   -3.487359
C        5.145000   -2.920427   -2.566331
H        6.192425   -3.164805   -2.366137
C        2.515288   -0.311929   -1.446252
O        1.279075   -0.763545   -0.789773
C        3.344164    0.402559   -0.387942
H        4.218247    0.898119   -0.842416
H        3.690852   -0.295835    0.391132
H        2.712077    1.164689    0.095657
O        1.144109   -1.893797   -3.252049
C       -0.037225    3.864288    0.125185
H       -0.231753    4.728020   -0.542420
C        1.468718    3.840946    0.473413
H        1.655837    2.950522    1.107012
H        2.085343    3.717901   -0.436509
C        1.907042    5.115267    1.225503
H        1.795369    5.991205    0.554659
C        1.064157    5.338406    2.494130
H        1.357707    6.280846    2.992436
H        1.271217    4.522298    3.214743
C       -0.438939    5.346638    2.161662
H       -0.667434    6.231691    1.533527
H       -1.037634    5.455530    3.084697
C       -0.865120    4.064781    1.414533
H       -1.944623    4.113024    1.189607
H       -0.725450    3.187005    2.072349
C       -2.371574    2.640705   -1.233871
H       -2.773065    2.725097   -0.203432
C       -2.741653    3.940264   -1.980596
H       -2.240121    4.818051   -1.534072
H       -2.397295    3.876594   -3.031479
C       -4.272381    4.155456   -1.977282
H       -4.611163    4.312288   -0.933902
H       -4.525493    5.078302   -2.532148
C       -5.015522    2.945889   -2.575702
H       -6.108751    3.102992   -2.522190
H       -4.762952    2.863611   -3.652593
C       -4.620795    1.637625   -1.862975
H       -5.123703    0.774957   -2.338780
H       -4.974327    1.669706   -0.813701
C       -3.092430    1.427545   -1.868131
H       -2.752786    1.290470   -2.913422
H       -2.810143    0.509719   -1.319696
C       -2.063373   -2.234659    2.259871
H       -2.460474   -1.370428    2.827824
C       -2.978560   -2.376609    1.020685
H       -2.880919   -1.479883    0.383774
H       -2.655092   -3.237509    0.403069
C       -4.442791   -2.600042    1.453336
H       -4.801078   -1.695737    1.983343
H       -5.087350   -2.718762    0.562442
C       -4.579757   -3.825339    2.378548
H       -5.626725   -3.943300    2.714157
C       -3.638728   -3.719895    3.593999
H       -3.963259   -2.875758    4.234521
C       -2.174735   -3.485474    3.158430
H       -1.526293   -3.398915    4.050120
H       -1.824788   -4.376926    2.600921
H       -3.707672   -4.631597    4.216590
H       -4.328849   -4.741869    1.806634
C        0.641750   -3.284799    1.537069
C        0.205175   -3.975404    0.225182
C        2.182014   -3.170798    1.595087
H        0.327317   -3.930125    2.383062
C        0.887102   -5.348783    0.044884
H        0.467506   -3.322463   -0.628856
H       -0.890268   -4.100644    0.197955
C        2.860393   -4.546481    1.412594
H        2.523567   -2.483664    0.798887
H        2.502307   -2.737981    2.558069
C        2.420232   -5.232998    0.107702
H        0.570125   -5.803252   -0.912684
H        0.539510   -6.033669    0.844507
H        3.959471   -4.426274    1.434694
H        2.598974   -5.196586    2.272010
H        2.887662   -6.231325    0.019400
H        2.778088   -4.638382   -0.755818
C        0.403105   -1.181427    3.589538
C        1.613004   -0.226906    3.428792
C       -0.634638   -0.536751    4.538551
H        0.749024   -2.132650    4.047428
C        2.245065    0.149607    4.784267
H        1.254688    0.680104    2.899980
H        2.377997   -0.669362    2.767296
C       -0.006461   -0.159970    5.898364
H       -1.052294    0.370830    4.061621
H       -1.484515   -1.217437    4.717261
C        1.206609    0.771821    5.734064
H        3.089693    0.845760    4.623917
H        2.673582   -0.757741    5.257425
H       -0.772415    0.310706    6.542180
H        0.314980   -1.085241    6.418666
H        1.660817    0.993925    6.717559
H        0.866767    1.740161    5.315955
C        0.467245    2.575170   -2.485219
C        0.001419    1.627178   -3.614115
C        0.611420    4.017044   -3.029330
H        1.484429    2.251051   -2.179348
C        0.954037    1.669561   -4.827413
H       -1.008549    1.934196   -3.947425
H       -0.096272    0.594355   -3.232605
C        1.569646    4.060293   -4.241152
H       -0.376900    4.403464   -3.337810
H        0.986246    4.700574   -2.248433
C        1.121350    3.104165   -5.361194
H        0.579769    1.001866   -5.625796
H        1.946065    1.273764   -4.528941
H        1.643714    5.095378   -4.623071
H        2.588377    3.776966   -3.907117
H        1.842201    3.124972   -6.199193
H        0.152547    3.453669   -5.771128
H        4.866000   -4.510816   -4.016440
H        2.487222   -3.947734   -4.459208
C        0.330306   -2.656553   -4.157451
H       -0.663575   -2.189545   -4.122811
H        0.730716   -2.605728   -5.185627
H        0.258024   -3.710345   -3.833999
H        2.981691    5.051609    1.479644
H        5.117512   -1.262315   -1.178578
N       -1.758097    0.817838    1.312747
N       -2.699637    1.147011    1.910998
H        0.732102   -1.192401   -1.491575
H        2.223828    0.412510   -2.232150

128
Int-s8-5a
Ru       -1.554782   -0.783972    0.000540
P       -2.034696    1.263602   -1.150202
P       -0.711496   -2.540550    1.427365
C       -2.886785   -3.517257   -4.607136
C       -1.895122   -2.806974   -3.876012
C       -0.670885   -2.496341   -4.567465
C       -0.497229   -2.892754   -5.908218
C       -1.506562   -3.590468   -6.588857
C       -2.708568   -3.905815   -5.937431
H       -3.502302   -4.445728   -6.462054
C       -2.161358   -2.454852   -2.474231
O       -1.380392   -1.676436   -1.831790
C       -3.370491   -3.025589   -1.760395
H       -3.508022   -4.104975   -1.950396
H       -4.299412   -2.510321   -2.065525
H       -3.230957   -2.824292   -0.680760
O        0.293350   -1.829364   -3.868128
C       -0.487194    2.384868   -1.241605
H       -0.759538    3.277813   -1.840015
C        0.657714    1.630380   -1.957658
H        0.860692    0.702768   -1.384862
H        0.343840    1.304408   -2.965988
C        1.936468    2.487649   -2.056819
H        1.742064    3.364836   -2.707204
C        2.395655    2.978765   -0.672050
H        3.286536    3.626993   -0.765991
H        2.702548    2.105708   -0.061882
C        1.259425    3.723664    0.051475
H        1.028728    4.657503   -0.500448
H        1.581618    4.030689    1.063575
C       -0.016875    2.861366    0.151055
H       -0.808839    3.439085    0.659355
H        0.178640    1.973433    0.782375
C       -3.294172    2.388183   -0.260390
H       -2.758523    2.589833    0.689476
C       -3.618417    3.752046   -0.908404
H       -2.694759    4.294778   -1.180207
H       -4.181010    3.592143   -1.848910
C       -4.474174    4.620326    0.041333
H       -3.874717    4.867194    0.940188
H       -4.720575    5.582232   -0.445909
C       -5.759528    3.889943    0.474577
H       -6.331255    4.512075    1.187711
H       -6.411552    3.749055   -0.411379
C       -5.441129    2.514183    1.091747
H       -6.376160    1.984422    1.352453
H       -4.883446    2.654272    2.038510
C       -4.593669    1.647509    0.137308
H       -5.190751    1.419608   -0.765969
H       -4.341912    0.679354    0.604966
C       -1.860797   -2.702715    2.950861
H       -1.848454   -1.671280    3.354132
C       -3.313461   -2.983611    2.500030
H       -3.589971   -2.266236    1.704094
H       -3.378253   -3.999994    2.058090
C       -4.297554   -2.886596    3.684944
H       -4.323113   -1.837624    4.039930
H       -5.321777   -3.129482    3.345748
C       -3.885006   -3.806906    4.849344
H       -4.573975   -3.680496    5.704756
C       -2.433040   -3.535249    5.285160
H       -2.362170   -2.513634    5.708429
C       -1.456602   -3.658269    4.093632
H       -0.423493   -3.459663    4.433327
H       -1.481081   -4.704404    3.731476
H       -2.134037   -4.231484    6.090780
H       -3.974027   -4.864634    4.528118
C       -0.467863   -4.384900    0.891082
C       -0.134657   -4.553570   -0.609280
C        0.532858   -5.221901    1.727185
H       -1.483064   -4.805409    1.053415
C       -0.157402   -6.037702   -1.034080
H        0.867735   -4.130636   -0.815890
H       -0.835274   -3.976626   -1.226475
C        0.495774   -6.711713    1.320045
H        1.557651   -4.838206    1.557550
H        0.338531   -5.129340    2.807593
C        0.792704   -6.894451   -0.178910
H        0.099998   -6.125194   -2.105799
H       -1.190464   -6.426874   -0.927653
H        1.218501   -7.283994    1.930923
H       -0.506285   -7.126791    1.549412
H        0.717252   -7.960405   -0.462563
H        1.839059   -6.588589   -0.380182
C        0.985756   -2.122776    2.206302
C        2.050137   -1.943206    1.098562
C        0.953139   -0.873982    3.114453
H        1.269009   -2.992892    2.831151
C        3.443829   -1.639945    1.687812
H        1.723525   -1.112936    0.440714
H        2.105604   -2.842167    0.457799
C        2.344605   -0.584935    3.716718
H        0.620803   -0.003786    2.519464
H        0.215860   -0.994782    3.927556
C        3.411628   -0.415243    2.620098
H        4.172638   -1.485594    0.870152
H        3.797882   -2.521878    2.259438
H        2.295278    0.319227    4.351025
H        2.638371   -1.420721    4.383947
H        4.407525   -0.244822    3.069371
H        3.175717    0.488644    2.023335
C       -2.530281    1.130122   -3.000852
C       -3.988769    0.645099   -3.171444
C       -2.271575    2.350178   -3.916881
H       -1.865928    0.309762   -3.340877
C       -4.305858    0.300464   -4.641673
H       -4.678763    1.445901   -2.842041
H       -4.184330   -0.222176   -2.515460
C       -2.587054    2.010300   -5.391346
H       -2.902714    3.201597   -3.600097
H       -1.224413    2.689845   -3.841047
C       -4.028646    1.499493   -5.567098
H       -5.360218   -0.021065   -4.733770
H       -3.683891   -0.559676   -4.957471
H       -2.411036    2.898827   -6.025991
H       -1.881082    1.229890   -5.739854
H       -4.215219    1.226140   -6.621957
H       -4.736122    2.317865   -5.324414
H       -1.345954   -3.883789   -7.631413
H        0.433494   -2.658547   -6.429096
C        1.549702   -1.581735   -4.511083
H        2.162999   -1.070944   -3.756102
H        2.041697   -2.524826   -4.813649
H        1.432160   -0.926760   -5.394372
H        2.741938    1.909310   -2.547766
H       -3.830706   -3.753503   -4.109512
N       -1.825909    0.167324    1.549263
N       -2.073312    0.789060    2.497824

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

132
Int-s8-6
Ru       -0.212650    0.522428    0.750338
P       -0.617245    2.356978   -0.852300
P       -0.379697   -1.645983    1.873078
C        4.150223   -1.671839    0.060821
C        3.433808   -1.217035   -1.060040
C        3.690196   -1.848034   -2.303725
C        4.614569   -2.909317   -2.397787
C        5.306025   -3.342335   -1.254212
C        5.079303   -2.722138   -0.018438
H        5.620542   -3.049800    0.875096
C        2.449171   -0.045630   -0.898330
O        1.597587   -0.317014    0.194907
C        3.271551    1.248780   -0.688434
H        3.918546    1.467829   -1.558138
H        3.914045    1.145411    0.202946
H        2.602389    2.107286   -0.521089
O        2.994892   -1.361705   -3.399270
C       -0.263552    4.136421   -0.235453
H       -0.625186    4.804317   -1.042979
C        1.244847    4.413930   -0.038321
H        1.643700    3.740207    0.740648
H        1.809776    4.195684   -0.961829
C        1.495238    5.877604    0.385241
H        1.185392    6.554123   -0.436897
C        0.713388    6.236470    1.661382
H        0.874043    7.297321    1.927200
H        1.102327    5.635711    2.506990
C       -0.788108    5.949260    1.483297
H       -1.201400    6.633051    0.714585
H       -1.337691    6.160771    2.418647
C       -1.046157    4.488759    1.052289
H       -2.130466    4.339371    0.910098
H       -0.740459    3.807728    1.867388
C       -2.507598    2.485758   -1.187137
H       -2.879021    2.737693   -0.174062
C       -2.974273    3.617318   -2.134492
H       -2.493431    4.580284   -1.888885
H       -2.684010    3.371353   -3.173723
C       -4.510070    3.780537   -2.076743
H       -4.800335    4.106119   -1.057924
H       -4.825227    4.586219   -2.765340
C       -5.232962    2.464916   -2.417103
H       -6.326887    2.590819   -2.320572
H       -5.038391    2.208716   -3.478065
C       -4.739306    1.314508   -1.520441
H       -5.220405    0.363609   -1.814826
H       -5.040734    1.509422   -0.472276
C       -3.204469    1.161878   -1.581325
H       -2.913056    0.873679   -2.608464
H       -2.870417    0.344499   -0.922578
C       -2.169563   -2.014470    2.450141
H       -2.448816   -1.116440    3.034524
C       -3.154045   -2.111328    1.260388
H       -3.049423   -1.230663    0.604873
H       -2.902158   -2.997258    0.644692
C       -4.611703   -2.244392    1.749062
H       -4.896923   -1.318716    2.286547
H       -5.291100   -2.326756    0.880832
C       -4.785340   -3.455001    2.684332
H       -5.823102   -3.508323    3.061256
C       -3.791786   -3.391934    3.857856
H       -4.040878   -2.524538    4.501184
C       -2.333123   -3.250873    3.367915
H       -1.659453   -3.196070    4.240213
H       -2.053533   -4.168674    2.813636
H       -3.885018   -4.291104    4.494513
H       -4.611094   -4.387151    2.110007
C       -0.022894   -3.225275    0.835434
C       -0.212415   -2.987631   -0.680361
C        1.320435   -3.941100    1.097512
H       -0.825033   -3.914301    1.172385
C       -0.128145   -4.313469   -1.465619
H        0.568946   -2.282908   -1.016302
H       -1.180812   -2.497551   -0.879353
C        1.388151   -5.275046    0.321957
H        2.150971   -3.291309    0.769048
H        1.458440   -4.141165    2.175015
C        1.188940   -5.060797   -1.188793
H       -0.238449   -4.110266   -2.547035
H       -0.981487   -4.963600   -1.181820
H        2.358932   -5.765793    0.518359
H        0.604340   -5.961586    0.702886
H        1.203152   -6.030269   -1.720948
H        2.037146   -4.467108   -1.581564
C        0.593898   -1.834997    3.507501
C        2.104426   -1.540503    3.349131
C       -0.008094   -0.934465    4.616150
H        0.473738   -2.895084    3.813688
C        2.853678   -1.706223    4.688527
H        2.234041   -0.512701    2.968876
H        2.549995   -2.199379    2.589564
C        0.746662   -1.099898    5.953024
H        0.049736    0.122034    4.295082
H       -1.077664   -1.155040    4.774393
C        2.251883   -0.823120    5.795476
H        3.923984   -1.469598    4.544523
H        2.808329   -2.768283    5.005106
H        0.304064   -0.429244    6.712311
H        0.602251   -2.134404    6.325250
H        2.776790   -0.989430    6.754177
H        2.400578    0.242812    5.532865
C        0.267666    2.310005   -2.549406
C       -0.218370    1.128039   -3.421490
C        0.288842    3.614824   -3.384015
H        1.312393    2.091205   -2.257055
C        0.666928    0.962495   -4.674498
H       -1.259006    1.319357   -3.746023
H       -0.231545    0.193900   -2.832173
C        1.182834    3.446411   -4.632777
H       -0.734738    3.873421   -3.710007
H        0.654830    4.467998   -2.788107
C        0.728040    2.259751   -5.501298
H        0.279932    0.130104   -5.291649
H        1.686035    0.673792   -4.353750
H        1.178707    4.382648   -5.220965
H        2.229879    3.282560   -4.309061
H        1.404227    2.135881   -6.367071
H       -0.276662    2.477971   -5.916398
H        6.025058   -4.163903   -1.341971
H        4.806402   -3.397201   -3.356492
C        3.198214   -2.015206   -4.653886
H        2.543428   -1.496464   -5.368827
H        4.248626   -1.931218   -4.992156
H        2.915166   -3.083845   -4.605612
H        2.578220    6.040223    0.534400
H        3.949106   -1.182395    1.019016
H       -0.948972   -0.313761   -0.406827
H        1.880369    0.043630   -1.846715
N       -1.845097    1.046003    1.538722
N       -2.821273    1.355298    2.059485
N        0.848586    1.555736    2.129188
N        1.443890    2.153316    2.890183

132
TS-s8-4
Ru        1.450781    0.595902    0.072965
P        0.847956    2.243275   -1.668584
P        1.323379   -1.433418    1.424193
C        6.187125   -1.338319   -2.025038
C        4.838593   -1.189481   -2.388512
C        4.258162   -2.205021   -3.198366
C        5.012234   -3.318570   -3.613256
C        6.358268   -3.434303   -3.226394
C        6.951913   -2.445631   -2.432952
H        8.001322   -2.528164   -2.133889
C        3.988426    0.001458   -1.945897
O        3.112221   -0.452434   -0.883624
C        4.801057    1.210754   -1.480794
H        5.495754    1.554260   -2.267395
H        5.380666    0.983588   -0.570702
H        4.118730    2.037979   -1.231517
O        2.936087   -2.016863   -3.541286
C        1.060595    4.067491   -1.110614
H        0.601332    4.687774   -1.906764
C        2.551169    4.462579   -0.989707
H        3.026932    3.834753   -0.214752
H        3.093193    4.266502   -1.932347
C        2.712443    5.947967   -0.600060
H        2.311974    6.585484   -1.414224
C        1.969426    6.268064    0.709436
H        2.058671    7.343040    0.951565
H        2.448302    5.715667    1.541942
C        0.488515    5.858815    0.615747
H       -0.018787    6.496580   -0.136160
H       -0.024924    6.040914    1.577667
C        0.327269    4.376008    0.215266
H       -0.747080    4.133698    0.139790
H        0.740285    3.731431    1.013984
C       -1.050452    2.186511   -1.964641
H       -1.427976    2.479282   -0.965345
C       -1.653570    3.184205   -2.979438
H       -1.279001    4.209604   -2.811172
H       -1.354689    2.898446   -4.006194
C       -3.197248    3.176517   -2.897577
H       -3.507541    3.543165   -1.898874
H       -3.615010    3.885579   -3.636271
C       -3.768781    1.764307   -3.121848
H       -4.868905    1.773566   -3.013269
H       -3.558851    1.450784   -4.164542
C       -3.137760    0.747833   -2.151262
H       -3.514444   -0.270070   -2.362881
H       -3.445275    0.988963   -1.114576
C       -1.596766    0.764431   -2.231185
H       -1.283369    0.424595   -3.236689
H       -1.156419    0.054536   -1.510193
C       -0.018908   -2.673659    0.844482
H       -0.949433   -2.126294    1.100202
C       -0.057658   -2.901034   -0.683198
H       -0.038022   -1.924336   -1.199328
H        0.850826   -3.441134   -1.010195
C       -1.304262   -3.720318   -1.078443
H       -2.213912   -3.130745   -0.845990
H       -1.313898   -3.891919   -2.171002
C       -1.366792   -5.063511   -0.325517
H       -2.288579   -5.613913   -0.589549
C       -1.286893   -4.853308    1.198236
H       -2.196612   -4.321148    1.542019
C       -0.040771   -4.028910    1.591225
H       -0.013933   -3.887728    2.686513
H        0.865472   -4.607692    1.330924
H       -1.275963   -5.826494    1.723130
H       -0.517849   -5.699741   -0.647599
C        2.869948   -2.531929    1.714049
C        3.324908   -3.366703    0.495045
C        4.058113   -1.707874    2.262484
H        2.541129   -3.236009    2.508037
C        4.513445   -4.281626    0.863152
H        3.614949   -2.679918   -0.317870
H        2.496590   -3.987482    0.113416
C        5.257052   -2.613023    2.619177
H        4.356737   -0.971244    1.494064
H        3.760734   -1.135706    3.157602
C        5.698227   -3.475409    1.423890
H        4.826629   -4.854212   -0.028863
H        4.186245   -5.025407    1.618774
H        6.096240   -1.990439    2.980876
H        4.973064   -3.275585    3.462108
H        6.521665   -4.152012    1.719290
H        6.095369   -2.820891    0.624246
C        0.797219   -1.160547    3.277328
C        1.354649    0.163599    3.854198
C       -0.721082   -1.243620    3.579517
H        1.289901   -1.999482    3.812906
C        1.089062    0.280246    5.370158
H        0.874422    1.012014    3.332857
H        2.434767    0.260397    3.659127
C       -0.992849   -1.131840    5.096797
H       -1.248454   -0.425355    3.056066
H       -1.155708   -2.188206    3.213680
C       -0.410555    0.161885    5.691185
H        1.491831    1.239553    5.743986
H        1.641980   -0.520684    5.901683
H       -2.081649   -1.188250    5.280885
H       -0.542076   -2.004973    5.611071
H       -0.579196    0.196081    6.783358
H       -0.944410    1.032065    5.260594
C        1.673291    2.287067   -3.410046
C        1.274291    1.063629   -4.269106
C        1.543940    3.581259   -4.252896
H        2.746879    2.180354   -3.156738
C        2.138222    0.967438   -5.543837
H        0.212930    1.164523   -4.567037
H        1.354701    0.131678   -3.681306
C        2.419184    3.490211   -5.523665
H        0.492160    3.735140   -4.552783
H        1.839768    4.471583   -3.673416
C        2.062718    2.259816   -6.377262
H        1.818492    0.098974   -6.148820
H        3.190512    0.775447   -5.254731
H        2.311021    4.417166   -6.116654
H        3.485225    3.431898   -5.225328
H        2.729818    2.194077   -7.256268
H        1.033653    2.378676   -6.772152
H        6.937145   -4.303651   -3.555823
H        4.562347   -4.094446   -4.237222
C        2.313538   -3.003822   -4.367708
H        1.280986   -2.657423   -4.516634
H        2.818389   -3.090424   -5.348414
H        2.300469   -3.993467   -3.873993
H        3.785942    6.194898   -0.507008
H        6.656903   -0.564520   -1.410654
N        2.691161    1.728275    1.328053
N        3.717060    2.029496    1.730105
H        1.910053   -0.550689   -1.176468
H        3.366273    0.295473   -2.811101
N       -0.212128    1.015103    0.796704
N       -1.236452    1.268612    1.260630

109
Int-s8-7
Ru       -1.729055    0.050119    0.006748
P       -0.353570    0.255871   -1.940562
P       -3.118635   -0.607885    1.846243
C        0.300199    2.002179   -2.337219
H        0.845673    1.939386   -3.299953
C       -0.871455    3.000080   -2.492372
H       -1.442000    3.022907   -1.544922
H       -1.579543    2.662682   -3.270711
C       -0.364095    4.419785   -2.819517
H        0.139640    4.413557   -3.807303
H       -1.222136    5.110833   -2.908904
C        0.622144    4.920210   -1.748359
H        0.083733    5.035219   -0.786562
H        1.009060    5.920967   -2.014604
C        1.784292    3.927992   -1.560875
H        2.457584    4.268027   -0.752731
H        2.393809    3.902214   -2.486777
C        1.278199    2.502987   -1.248547
H        2.141781    1.821793   -1.148465
H        0.757792    2.498881   -0.271156
C        1.236181   -0.779264   -1.743978
H        1.699688   -0.343480   -0.836568
C        2.265468   -0.702519   -2.893077
H        2.526324    0.346187   -3.123953
H        1.824528   -1.132177   -3.813881
C        3.545214   -1.493385   -2.540734
H        4.041225   -1.009974   -1.675696
H        4.261438   -1.443207   -3.381548
C        3.226491   -2.958962   -2.190614
H        2.836884   -3.471026   -3.093520
H        4.149340   -3.494055   -1.901090
C        2.177026   -3.048803   -1.066212
H        2.607672   -2.643814   -0.129277
H        1.918495   -4.104507   -0.863954
C        0.901735   -2.253771   -1.416847
H        0.414089   -2.729199   -2.291950
H        0.170242   -2.298023   -0.589048
C       -2.288772   -1.792865    3.106805
H       -1.656288   -1.096031    3.696035
C       -3.233537   -2.533988    4.084299
H       -3.945880   -1.845115    4.566252
H       -3.838940   -3.267842    3.516627
C       -2.428038   -3.291256    5.163759
H       -1.874460   -2.557327    5.782823
H       -3.121036   -3.817263    5.846181
C       -1.433061   -4.283907    4.535895
H       -1.999438   -5.090287    4.028044
H       -0.828513   -4.772729    5.321691
C       -0.522147   -3.584476    3.509743
H        0.140236   -2.866469    4.032720
H        0.140333   -4.320331    3.018191
C       -1.341360   -2.824579    2.445136
H       -1.941040   -3.553057    1.864580
H       -0.670257   -2.330884    1.725406
C       -3.652163    0.920854    2.861131
H       -4.225433    1.487884    2.098129
C       -1.073112   -0.407717   -3.596590
H       -0.695654   -1.451308   -3.608605
C       -0.570559    0.281996   -4.886877
H        0.532068    0.321854   -4.914926
H       -0.925748    1.330056   -4.908585
C       -1.095470   -0.446751   -6.144043
H       -0.741750    0.075065   -7.052392
H       -0.661468   -1.466308   -6.179125
C       -2.631645   -0.548732   -6.142609
H       -3.063395    0.468919   -6.222580
H       -2.980784   -1.108401   -7.029645
C       -3.140562   -1.212518   -4.849531
H       -2.804397   -2.269069   -4.826202
H       -4.245664   -1.234548   -4.836149
C       -2.616172   -0.486535   -3.593678
H       -3.042163    0.534405   -3.556588
H       -2.962596   -0.996102   -2.676661
C       -4.565099    0.717414    4.090437
H       -5.445082    0.097158    3.840625
H       -4.005298    0.177427    4.877966
C       -5.021495    2.076743    4.665830
H       -5.643568    2.599977    3.912397
H       -5.667462    1.913724    5.548297
C       -3.814706    2.959393    5.035430
H       -3.259493    2.481793    5.867753
H       -4.156665    3.941508    5.410211
C       -2.868000    3.141426    3.833973
H       -3.384996    3.728622    3.048883
H       -1.978496    3.727573    4.129209
C       -2.427389    1.788995    3.234954
H       -1.799584    1.251124    3.973686
H       -1.800865    1.947441    2.338621
C       -4.770413   -1.468813    1.425906
H       -5.149665   -1.872736    2.386014
C       -4.531884   -2.653060    0.458649
H       -4.084730   -2.259552   -0.475899
H       -3.792138   -3.356711    0.880017
C       -5.841374   -3.405076    0.140337
H       -6.214932   -3.891080    1.064267
H       -5.638784   -4.218655   -0.580374
C       -6.924503   -2.456594   -0.404317
H       -6.601688   -2.060304   -1.387539
H       -7.866652   -3.007361   -0.580459
C       -7.159611   -1.280301    0.560106
H       -7.908097   -0.581672    0.143699
H       -7.582640   -1.665539    1.509932
C       -5.849152   -0.518679    0.855477
H       -6.055498    0.308726    1.556751
H       -5.484092   -0.055553   -0.078537
N       -3.160767    1.013118   -0.765155
N       -0.178774   -0.004284    1.089232
N       -3.972602    1.734780   -1.150388
N        0.746615    0.116179    1.766385
