111
Coords for 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
TS-1
Ru       -0.087678   -0.060919    0.142895
H       -0.059211    0.794287    1.446907
P        2.231077   -0.061363    0.482631
P       -2.292010    0.739752    0.024722
C       -0.591968   -5.769716   -0.259874
C       -0.452021   -4.377450   -0.569790
C       -0.335518   -4.030035   -1.942522
C       -0.351562   -4.985729   -2.960673
C       -0.488518   -6.343518   -2.631097
C       -0.607650   -6.731452   -1.287907
H       -0.715528   -7.790885   -1.045550
C       -0.428199   -3.284537    0.423936
O       -0.369850   -2.085708   -0.005373
C       -0.471137   -3.494793    1.918784
H        0.321425   -4.182385    2.257965
H       -1.427184   -3.948018    2.234185
H       -0.348620   -2.513305    2.401843
C        2.779596    0.338074    2.275295
H        3.881019    0.214824    2.304724
C        2.146570   -0.664296    3.267684
H        1.045494   -0.581467    3.179673
H        2.405242   -1.703274    2.992050
C        2.577704   -0.388571    4.723377
H        3.668709   -0.560950    4.822726
C        2.254543    1.057412    5.140359
H        2.605452    1.251668    6.170794
H        1.154925    1.195465    5.149391
C        2.882033    2.063546    4.158961
H        3.986742    2.000857    4.232737
H        2.609066    3.098158    4.438259
C        2.452892    1.787016    2.701750
H        2.949081    2.513685    2.034040
H        1.363422    1.952287    2.595549
C        3.186786    1.281343   -0.494463
H        2.768883    2.196552   -0.025721
C        4.722650    1.327762   -0.338452
H        5.019860    1.295654    0.725381
H        5.168015    0.435038   -0.818977
C        5.309693    2.591445   -1.006581
H        4.940695    3.488174   -0.469311
H        6.410935    2.596048   -0.904132
C        4.905268    2.686427   -2.489672
H        5.299704    3.617451   -2.937119
H        5.372167    1.848721   -3.046191
C        3.375365    2.611446   -2.655395
H        3.102589    2.632475   -3.726829
H        2.915517    3.510101   -2.196885
C        2.789991    1.350282   -1.986026
H        3.163107    0.455104   -2.519357
H        1.689280    1.338037   -2.063896
C       -3.294471    0.170979   -1.517994
H       -2.641879    0.519912   -2.344209
C       -3.356281   -1.369984   -1.612495
H       -2.349719   -1.800037   -1.475161
H       -3.985027   -1.766030   -0.788839
C       -3.957996   -1.829270   -2.958068
H       -3.274143   -1.530803   -3.777800
H       -4.016641   -2.932899   -2.986462
C       -5.344524   -1.207419   -3.207485
H       -5.731996   -1.508348   -4.198355
C       -5.292279    0.327292   -3.093761
H       -4.666250    0.734625   -3.912881
C       -4.701050    0.771843   -1.737095
H       -4.679004    1.875063   -1.683316
H       -5.377160    0.426221   -0.931367
H       -6.301382    0.760372   -3.225617
H       -6.060122   -1.601459   -2.457793
C       -3.462063    0.260186    1.483728
C       -2.671360   -0.024011    2.781874
C       -4.651024    1.200562    1.794199
H       -3.878523   -0.709565    1.137434
C       -3.577763   -0.629241    3.872900
H       -2.230183    0.920958    3.156421
H       -1.815681   -0.684135    2.556792
C       -5.569053    0.596995    2.881125
H       -4.264545    2.172501    2.157795
H       -5.242986    1.418785    0.889479
C       -4.789586    0.274461    4.169368
H       -2.994972   -0.806329    4.796101
H       -3.939216   -1.621740    3.534597
H       -6.402484    1.291242    3.097357
H       -6.029361   -0.332757    2.490058
H       -5.455367   -0.198501    4.914865
H       -4.432687    1.221062    4.622730
C       -2.471279    2.637997   -0.080411
C       -1.773218    3.344771    1.103946
C       -1.946802    3.202030   -1.420666
H       -3.558081    2.846353   -0.017588
C       -1.941022    4.877005    1.032957
H       -0.699124    3.082296    1.079154
H       -2.163435    2.969061    2.067339
C       -2.103826    4.736226   -1.493623
H       -0.878718    2.928706   -1.521513
H       -2.474187    2.740257   -2.274816
C       -1.422648    5.436912   -0.304154
H       -1.413476    5.351565    1.881237
H       -3.013144    5.137477    1.145528
H       -1.691993    5.108558   -2.449986
H       -3.182607    4.993470   -1.496159
H       -1.583008    6.529799   -0.355860
H       -0.328042    5.274536   -0.364967
C        3.107851   -1.753948    0.194688
C        3.130387   -2.133810   -1.303281
C        4.492816   -2.011255    0.833781
H        2.388287   -2.443115    0.685835
C        3.565146   -3.599641   -1.507951
H        3.843226   -1.474924   -1.836807
H        2.136267   -1.960591   -1.753395
C        4.931670   -3.479235    0.629598
H        5.248325   -1.343851    0.379089
H        4.481985   -1.782990    1.913957
C        4.934304   -3.874095   -0.858702
H        3.594780   -3.837442   -2.587430
H        2.802928   -4.268144   -1.061700
H        5.931764   -3.637608    1.074679
H        4.234942   -4.143265    1.180079
H        5.212584   -4.937928   -0.974583
H        5.711884   -3.287086   -1.388028
H       -0.503542   -7.108917   -3.413889
H       -0.257129   -4.674537   -4.005532
H        2.084746   -1.107489    5.404121
H        0.238275    1.421118   -0.346320
N       -0.125199   -0.523752   -3.320433
N       -0.029262    0.172473   -4.193215
H       -0.229798   -2.967804   -2.178453
O       -0.714271   -6.111861    1.068811
C       -0.865184   -7.496754    1.400989
H       -1.781887   -7.922443    0.952473
H        0.012015   -8.088230    1.079304
H       -0.945480   -7.528184    2.496789

128
Int-2
Ru        0.049028    0.224939    0.098844
H        0.045122   -0.452725    1.507025
P        2.361936    0.381431    0.389683
P       -2.245378    0.592355    0.450213
C        0.267445   -3.208801   -0.750693
C        0.082376   -2.985076   -2.142397
C        0.037468   -4.140138   -2.992339
C        0.182727   -5.429722   -2.450294
C        0.368884   -5.606723   -1.069057
C        0.409167   -4.493734   -0.216666
H        0.551081   -4.623410    0.860888
C       -0.037900   -1.590014   -2.604572
O       -0.056267   -0.648121   -1.744740
C       -0.120290   -1.179926   -4.059117
H        0.725502   -1.577606   -4.644770
H       -0.121005   -0.080406   -4.108696
H       -1.035869   -1.567970   -4.537574
O       -0.158838   -3.926215   -4.339474
C        3.055582   -0.271837    2.047393
H        4.153645   -0.118974    2.011876
C        2.774663   -1.785303    2.197933
H        1.677790   -1.935112    2.169763
H        3.188188   -2.350400    1.343019
C        3.342957   -2.346548    3.518190
H        4.449325   -2.271811    3.503073
C        2.800774   -1.576894    4.736024
H        3.248200   -1.963860    5.670301
H        1.708292   -1.746117    4.814912
C        3.069079   -0.067665    4.594768
H        4.163033    0.110706    4.630305
H        2.635286    0.483791    5.449559
C        2.504183    0.492966    3.271770
H        2.743032    1.569352    3.202163
H        1.400569    0.414236    3.269108
C        2.949156    2.205282    0.422766
H        2.497584    2.543213    1.378401
C        4.465051    2.489161    0.490651
H        4.946272    1.902153    1.294130
H        4.942601    2.177834   -0.458669
C        4.736683    3.995051    0.707180
H        4.345238    4.293601    1.700389
H        5.826237    4.183910    0.730130
C        4.064097    4.852594   -0.381587
H        4.237698    5.927095   -0.186568
H        4.536897    4.630978   -1.359750
C        2.554543    4.556137   -0.472728
H        2.096020    5.144682   -1.289089
H        2.062595    4.883070    0.465568
C        2.281536    3.052657   -0.685360
H        2.669720    2.752352   -1.677590
H        1.194932    2.843618   -0.687758
C       -3.365567   -0.644936   -0.500495
H       -2.834720   -0.680047   -1.474813
C       -3.238035   -2.056485    0.121857
H       -2.172317   -2.295202    0.286795
H       -3.727729   -2.073220    1.115535
C       -3.893514   -3.130063   -0.770062
H       -3.330234   -3.200386   -1.721755
H       -3.813512   -4.120866   -0.286151
C       -5.365411   -2.791882   -1.070695
H       -5.809787   -3.550737   -1.741126
C       -5.493114   -1.388646   -1.690827
H       -4.997721   -1.385254   -2.682787
C       -4.843669   -0.303013   -0.801950
H       -4.919627    0.672710   -1.311506
H       -5.419503   -0.213061    0.137561
H       -6.555267   -1.138399   -1.871180
H       -5.947429   -2.827380   -0.127573
C       -2.768953    0.507946    2.292251
C       -2.116469    1.652736    3.104540
C       -4.270688    0.380568    2.642197
H       -2.270590   -0.433251    2.602633
C       -2.326587    1.461038    4.620492
H       -2.562254    2.621929    2.803842
H       -1.040652    1.707440    2.865111
C       -4.473213    0.192499    4.162995
H       -4.818513    1.283441    2.314665
H       -4.725559   -0.471691    2.110256
C       -3.818925    1.325372    4.973759
H       -1.873037    2.305274    5.172267
H       -1.790292    0.547599    4.947104
H       -5.553395    0.125278    4.390593
H       -4.027672   -0.775695    4.468260
H       -3.948087    1.148184    6.057531
H       -4.335072    2.280310    4.747811
C       -2.696788    2.350534   -0.168162
C       -2.448737    2.435745   -1.694446
C       -4.045445    3.003071    0.214648
H       -1.891482    2.937523    0.319433
C       -2.545465    3.887060   -2.207449
H       -3.196143    1.816714   -2.230067
H       -1.456443    2.008891   -1.931564
C       -4.127984    4.455530   -0.308088
H       -4.888947    2.422424   -0.201403
H       -4.177086    3.005792    1.310194
C       -3.891128    4.532090   -1.827340
H       -2.400062    3.910752   -3.303527
H       -1.720185    4.481319   -1.766945
H       -5.109293    4.892885   -0.045745
H       -3.362797    5.069081    0.208616
H       -3.928153    5.582397   -2.170785
H       -4.711180    4.001034   -2.351690
C        3.455251   -0.567812   -0.881495
C        3.339197    0.046508   -2.295604
C        4.937376   -0.858549   -0.548246
H        2.925324   -1.542943   -0.911475
C        3.957860   -0.883425   -3.360241
H        3.875747    1.015447   -2.319184
H        2.282045    0.261460   -2.531730
C        5.567613   -1.786047   -1.612504
H        5.508674    0.087470   -0.510393
H        5.038612   -1.326596    0.446476
C        5.427823   -1.207903   -3.033143
H        3.878875   -0.420594   -4.361721
H        3.374767   -1.825307   -3.399334
H        6.632179   -1.965723   -1.372100
H        5.065592   -2.773483   -1.570956
H        5.845320   -1.910806   -3.777667
H        6.028129   -0.278746   -3.107889
H        0.479908   -6.620524   -0.669756
H        0.147806   -6.306061   -3.101122
C       -0.210184   -5.065818   -5.204930
H       -0.370436   -4.661041   -6.214292
H        0.738267   -5.633985   -5.182564
H       -1.048166   -5.737048   -4.940147
H        3.104348   -3.423183    3.602709
H        0.294937   -2.319868   -0.097829
H        0.140919    1.421576    1.155786

128
TS-2
Ru       -0.045623   -0.148412   -0.064897
H       -0.039285   -0.483990    1.480493
P        2.279576   -0.040492    0.218626
P       -2.341147    0.221900    0.296717
C        0.071759   -3.046285   -1.120284
C       -0.037086   -2.802845   -2.515894
C        0.183580   -3.920932   -3.388309
C        0.496150   -5.188680   -2.866296
C        0.595572   -5.382007   -1.477865
C        0.385204   -4.308959   -0.601932
H        0.450204   -4.448953    0.481446
C       -0.339362   -1.430984   -2.972049
O       -0.259157   -0.467320   -2.145802
C       -0.753346   -1.085971   -4.387033
H        0.094219   -1.189486   -5.086573
H       -1.102552   -0.042658   -4.398845
H       -1.546603   -1.754378   -4.760209
O        0.098281   -3.684984   -4.742246
C        2.946629   -0.620598    1.914671
H        4.051295   -0.538120    1.864818
C        2.572815   -2.101688    2.156019
H        1.468317   -2.180991    2.133964
H        2.948890   -2.739125    1.334914
C        3.109287   -2.619529    3.506728
H        4.218128   -2.619067    3.486651
C        2.624932   -1.744166    4.676569
H        3.050156   -2.103359    5.632074
H        1.524056   -1.835220    4.766169
C        2.992488   -0.267351    4.444845
H        4.096179   -0.161230    4.466372
H        2.602682    0.361662    5.266631
C        2.457123    0.251129    3.092560
H        2.768798    1.302500    2.958063
H        1.350495    0.246143    3.100089
C        2.916239    1.765496    0.156015
H        2.441601    2.173594    1.072680
C        4.436766    2.010415    0.265125
H        4.871329    1.457212    1.117660
H        4.938219    1.631882   -0.646760
C        4.744255    3.518243    0.407890
H        4.327322    3.881832    1.368562
H        5.837386    3.678603    0.460399
C        4.135146    4.332418   -0.749449
H        4.331321    5.411068   -0.605187
H        4.636895    4.046271   -1.695929
C        2.622418    4.069641   -0.882306
H        2.210712    4.623953   -1.746171
H        2.105012    4.460217    0.017303
C        2.316723    2.564222   -1.024924
H        2.739585    2.200692   -1.980819
H        1.227433    2.380880   -1.067841
C       -3.500005   -1.014413   -0.613140
H       -2.986055   -1.082040   -1.595236
C       -3.404010   -2.416827    0.036174
H       -2.345600   -2.682726    0.204779
H       -3.889797   -2.401482    1.031300
C       -4.090393   -3.491283   -0.831478
H       -3.538967   -3.589343   -1.787725
H       -4.028375   -4.475644   -0.331600
C       -5.557502   -3.125424   -1.123271
H       -6.024917   -3.884931   -1.776999
C       -5.660451   -1.729559   -1.764128
H       -5.178432   -1.753428   -2.762363
C       -4.974434   -0.645113   -0.901859
H       -5.035679    0.323754   -1.425669
H       -5.533939   -0.527440    0.044626
H       -6.718853   -1.457872   -1.935022
H       -6.130140   -3.133448   -0.173876
C       -2.828352    0.154657    2.150924
C       -2.141505    1.296565    2.939062
C       -4.322172    0.049542    2.540820
H       -2.333823   -0.790051    2.456591
C       -2.313290    1.115177    4.461216
H       -2.583198    2.269434    2.644604
H       -1.071364    1.335755    2.673505
C       -4.485314   -0.132167    4.067089
H       -4.866085    0.959268    2.226902
H       -4.804777   -0.796467    2.023482
C       -3.796803    0.996304    4.855463
H       -1.836831    1.957544    4.996360
H       -1.777487    0.197982    4.778018
H       -5.559507   -0.186534    4.324643
H       -4.042151   -1.104256    4.363444
H       -3.898044    0.824320    5.943055
H       -4.309029    1.955784    4.640145
C       -2.807008    1.981151   -0.317375
C       -2.604889    2.069210   -1.849738
C       -4.139506    2.641155    0.108187
H       -1.985236    2.565738    0.144983
C       -2.705447    3.524042   -2.352468
H       -3.378049    1.462286   -2.362813
H       -1.627207    1.631569   -2.117409
C       -4.226804    4.096508   -0.406373
H       -4.999329    2.068429   -0.284793
H       -4.239179    2.642393    1.206940
C       -4.033630    4.179180   -1.931295
H       -2.591206    3.552224   -3.452214
H       -1.862413    4.109363   -1.933872
H       -5.196763    4.539557   -0.112867
H       -3.442303    4.701995    0.090628
H       -4.072211    5.231746   -2.267897
H       -4.873175    3.657618   -2.434054
C        3.357826   -1.093724   -0.984172
C        3.284484   -0.547236   -2.428510
C        4.823790   -1.415292   -0.610527
H        2.793708   -2.049814   -0.973530
C        3.891314   -1.546133   -3.436035
H        3.852155    0.402069   -2.488871
H        2.239689   -0.309711   -2.692238
C        5.442146   -2.410761   -1.619010
H        5.425093   -0.487031   -0.604216
H        4.892631   -1.841543    0.405502
C        5.345049   -1.897230   -3.067580
H        3.842849   -1.129920   -4.459661
H        3.279659   -2.470296   -3.439856
H        6.496021   -2.612042   -1.350223
H        4.907907   -3.378893   -1.540649
H        5.754475   -2.646909   -3.769925
H        5.974430   -0.990750   -3.174649
H        0.831838   -6.379199   -1.091306
H        0.669674   -6.032458   -3.537454
C        0.338586   -4.777313   -5.637241
H        0.219063   -4.360421   -6.647206
H        1.363691   -5.175233   -5.521738
H       -0.393342   -5.592292   -5.486522
H        2.800534   -3.671073    3.656257
H       -0.132133   -2.230330   -0.383393
H        0.014049    1.221716    0.700867

128
Int-3
Ru        0.128391   -0.143294    0.036015
H        0.983608   -1.259206   -0.995097
P       -0.469454    2.013830   -0.734238
P        0.841492   -1.477986    1.849660
C        0.436677   -0.882931   -2.019046
C       -0.720075   -1.614217   -2.511882
C       -0.809697   -1.919785   -3.910963
C        0.188863   -1.508650   -4.803793
C        1.311529   -0.802678   -4.313616
C        1.448029   -0.517368   -2.958483
H        2.345290   -0.014098   -2.585246
C       -1.743170   -1.906264   -1.522946
O       -1.618763   -1.365825   -0.368197
C       -2.942536   -2.803373   -1.733039
H       -2.655947   -3.781667   -2.152097
H       -3.650125   -2.353848   -2.450830
H       -3.446986   -2.939097   -0.764364
O       -1.931773   -2.606836   -4.319740
C        0.852058    3.371115   -0.467377
H        0.420687    4.297245   -0.897365
C        2.153187    3.038897   -1.233100
H        2.544898    2.081152   -0.840375
H        1.946335    2.874088   -2.306384
C        3.214996    4.145822   -1.067000
H        2.850315    5.081647   -1.537376
C        3.519151    4.412207    0.418184
H        4.252917    5.232680    0.523559
H        3.988397    3.510139    0.859357
C        2.229460    4.740340    1.191745
H        1.822404    5.703928    0.823478
H        2.448511    4.885182    2.265978
C        1.160598    3.638916    1.021827
H        0.245524    3.935964    1.564860
H        1.510069    2.696967    1.483875
C       -1.944181    2.737908    0.256199
H       -1.488493    2.796302    1.266031
C       -2.436164    4.152672   -0.121548
H       -1.593647    4.863443   -0.199329
H       -2.919627    4.124074   -1.117160
C       -3.459992    4.673365    0.912741
H       -2.951661    4.799400    1.889801
H       -3.819743    5.676118    0.615554
C       -4.643962    3.702494    1.079067
H       -5.338745    4.073757    1.855057
H       -5.220171    3.669079    0.132351
C       -4.156252    2.281781    1.421884
H       -5.013608    1.586693    1.489200
H       -3.680375    2.291372    2.423236
C       -3.138399    1.764198    0.384044
H       -3.648370    1.660433   -0.591706
H       -2.770792    0.760649    0.657650
C       -0.224598   -1.194053    3.415518
H       -0.124346   -0.097299    3.544134
C       -1.716520   -1.480441    3.130578
H       -2.018604   -0.990301    2.189748
H       -1.862925   -2.569688    2.982407
C       -2.604880   -1.017652    4.304485
H       -2.543936    0.085964    4.388281
H       -3.663462   -1.257518    4.093776
C       -2.166526   -1.652435    5.637847
H       -2.780307   -1.266276    6.472556
C       -0.671662   -1.401353    5.910474
H       -0.504896   -0.317015    6.068907
C        0.205938   -1.878652    4.731257
H        1.270630   -1.687020    4.956910
H        0.092052   -2.975480    4.632362
H       -0.357957   -1.906411    6.842971
H       -2.346832   -2.745643    5.595733
C        0.779152   -3.401835    1.653529
C        0.924477   -3.858778    0.184537
C        1.734578   -4.222918    2.553575
H       -0.261710   -3.630251    1.962945
C        0.682965   -5.376121    0.033420
H        1.940693   -3.612589   -0.183324
H        0.219016   -3.305371   -0.454726
C        1.473775   -5.739131    2.413988
H        2.782487   -4.019672    2.259249
H        1.644191   -3.927908    3.612242
C        1.603188   -6.200389    0.951431
H        0.821074   -5.674057   -1.022335
H       -0.373470   -5.597769    0.286709
H        2.173134   -6.300218    3.061406
H        0.453268   -5.968150    2.781511
H        1.374478   -7.278524    0.863575
H        2.654447   -6.073969    0.623035
C        2.612670   -1.167771    2.485961
C        3.651367   -1.368730    1.358537
C        2.776632    0.230969    3.119794
H        2.796136   -1.926581    3.272246
C        5.092348   -1.143160    1.862253
H        3.419238   -0.654344    0.545572
H        3.562866   -2.379798    0.920453
C        4.217567    0.458016    3.625148
H        2.522522    0.991680    2.357738
H        2.066661    0.370149    3.954876
C        5.253075    0.246132    2.505726
H        5.805671   -1.267251    1.026369
H        5.347281   -1.921730    2.609639
H        4.309513    1.474889    4.049684
H        4.429819   -0.247299    4.454147
H        6.278767    0.375363    2.897963
H        5.111907    1.023918    1.728717
C       -0.871832    2.252432   -2.603869
C       -2.244919    1.644423   -2.977081
C       -0.740713    3.666513   -3.220394
H       -0.096684    1.612618   -3.071853
C       -2.443114    1.592739   -4.506728
H       -3.050587    2.265507   -2.540113
H       -2.349290    0.634536   -2.545502
C       -0.935851    3.619050   -4.752962
H       -1.496622    4.344733   -2.781563
H        0.245146    4.110120   -3.000478
C       -2.284534    2.986784   -5.141120
H       -3.439348    1.173512   -4.742277
H       -1.694982    0.900979   -4.941679
H       -0.851119    4.638784   -5.172874
H       -0.113866    3.025458   -5.200781
H       -2.380148    2.927119   -6.241222
H       -3.107248    3.641992   -4.790083
H        2.089869   -0.492610   -5.020468
H        0.115572   -1.732790   -5.869516
C       -2.069377   -2.900738   -5.714805
H       -3.023397   -3.438522   -5.809801
H       -2.104793   -1.975347   -6.318838
H       -1.245745   -3.544569   -6.074933
H        4.138270    3.864437   -1.606928
H       -0.471187    0.652577    1.308816
H        1.525723    0.595225    0.268301

128
TS-3
Ru       -0.822804    0.267475   -0.034740
H        0.290302   -0.637960   -0.765721
P       -1.442508    2.442696   -0.781446
P       -0.144318   -1.105631    1.777926
C       -0.662822   -0.413480   -2.016074
C       -1.785309   -1.230225   -2.448990
C       -1.850522   -1.705313   -3.804757
C       -0.851055   -1.378887   -4.727435
C        0.233937   -0.577439   -4.307574
C        0.329400   -0.113895   -2.996791
H        1.197411    0.482340   -2.695806
C       -2.803118   -1.456917   -1.441175
O       -2.632495   -0.892110   -0.304196
C       -4.050422   -2.295760   -1.602257
H       -3.807402   -3.327491   -1.905637
H       -4.704796   -1.889369   -2.391983
H       -4.590721   -2.302917   -0.643542
O       -2.944716   -2.475674   -4.138830
C       -0.118565    3.792196   -0.499587
H       -0.556186    4.721663   -0.916104
C        1.180227    3.478092   -1.277155
H        1.583920    2.519672   -0.898804
H        0.968248    3.324593   -2.350962
C        2.233227    4.592588   -1.104526
H        1.857663    5.530076   -1.562781
C        2.543758    4.845726    0.381672
H        3.270560    5.671745    0.491392
H        3.023983    3.943443    0.810368
C        1.255891    5.153731    1.166513
H        0.837522    6.117330    0.811280
H        1.479963    5.288807    2.240926
C        0.196534    4.044045    0.991081
H       -0.717793    4.324616    1.543788
H        0.558730    3.100576    1.439744
C       -2.918648    3.158401    0.211032
H       -2.462469    3.214905    1.220633
C       -3.412355    4.572210   -0.168751
H       -2.571135    5.284619   -0.245214
H       -3.893589    4.541487   -1.165286
C       -4.439786    5.091889    0.862363
H       -3.935044    5.218289    1.841190
H       -4.799132    6.094290    0.563666
C       -5.623190    4.119740    1.023915
H       -6.321590    4.490019    1.797079
H       -6.195450    4.085361    0.074869
C       -5.134215    2.700259    1.369156
H       -5.990296    2.003372    1.433363
H       -4.662278    2.711148    2.372317
C       -4.111136    2.182666    0.336282
H       -4.616355    2.075379   -0.641711
H       -3.744578    1.180530    0.615692
C       -1.227272   -0.866570    3.338581
H       -1.131618    0.227322    3.491177
C       -2.716222   -1.149914    3.037780
H       -3.015247   -0.642199    2.106045
H       -2.858821   -2.236320    2.866762
C       -3.612317   -0.712160    4.215564
H       -3.554193    0.389746    4.320706
H       -4.668998   -0.949852    3.993207
C       -3.181642   -1.371363    5.539335
H       -3.800786   -1.001529    6.377451
C       -1.688795   -1.123585    5.825255
H       -1.523986   -0.042232    6.004640
C       -0.804074   -1.578482    4.642470
H        0.259184   -1.392311    4.878940
H       -0.918842   -2.672896    4.521895
H       -1.379436   -1.645672    6.749747
H       -3.360193   -2.463813    5.475847
C       -0.194639   -3.014504    1.507132
C        0.012315   -3.420268    0.030557
C        0.727379   -3.865399    2.415191
H       -1.246559   -3.254267    1.767113
C       -0.232742   -4.929779   -0.179200
H        1.046803   -3.173078   -0.280665
H       -0.650932   -2.835557   -0.625242
C        0.468184   -5.375435    2.216579
H        1.784885   -3.654940    2.163156
H        0.601624   -3.605395    3.479303
C        0.647596   -5.789995    0.745280
H       -0.055725   -5.193687   -1.238122
H       -1.299442   -5.152961    0.025622
H        1.142848   -5.959655    2.869726
H       -0.565163   -5.612059    2.540895
H        0.416194   -6.863276    0.614937
H        1.710882   -5.660474    0.459642
C        1.614862   -0.795738    2.441917
C        2.679938   -0.971852    1.335135
C        1.757426    0.592502    3.104601
H        1.786093   -1.568470    3.217669
C        4.107106   -0.751493    1.879240
H        2.468014   -0.243650    0.529621
H        2.605874   -1.974620    0.876476
C        3.185011    0.816119    3.647783
H        1.517630    1.366295    2.351056
H        1.027762    0.714101    3.925163
C        4.247879    0.626828    2.550276
H        4.840995   -0.859317    1.059185
H        4.345558   -1.542384    2.619038
H        3.262244    1.825984    4.091457
H        3.379940    0.097780    4.469777
H        5.263276    0.752009    2.969570
H        4.123208    1.417628    1.783677
C       -1.837704    2.689782   -2.648232
C       -3.200831    2.068009   -3.034522
C       -1.716718    4.106477   -3.260127
H       -1.054526    2.058327   -3.114079
C       -3.374134    2.007185   -4.566798
H       -4.017765    2.683806   -2.610706
H       -3.300784    1.058320   -2.601983
C       -1.888128    4.053689   -4.795628
H       -2.488707    4.774007   -2.833259
H       -0.740575    4.564233   -3.025860
C       -3.221114    3.400682   -5.204110
H       -4.361940    1.576565   -4.816529
H       -2.613187    1.319874   -4.985863
H       -1.812399    5.073959   -5.215904
H       -1.050322    3.472120   -5.229588
H       -3.296183    3.335429   -6.305424
H       -4.058541    4.046387   -4.870595
H        1.018171   -0.330070   -5.033235
H       -0.894284   -1.736822   -5.757727
C       -3.052365   -2.937252   -5.490120
H       -3.989272   -3.510894   -5.532602
H       -3.103332   -2.091967   -6.201161
H       -2.205234   -3.594378   -5.760921
H        3.155493    4.324826   -1.652813
H       -1.400565    1.056490    1.302324
H        0.550685    1.050502    0.197228

128
Int-4
Ru       -0.004455    0.099128    0.241651
H        1.510851    0.484347   -0.002351
P       -0.562590    2.208017   -0.684608
P        0.810116   -1.554648    1.771587
C        0.318817   -0.788827   -1.632511
C       -0.814262   -1.519888   -2.168577
C       -0.758467   -2.138430   -3.463553
C        0.402108   -2.043528   -4.239613
C        1.508574   -1.333383   -3.724312
C        1.469192   -0.723970   -2.467570
H        2.356630   -0.189051   -2.113743
C       -1.954442   -1.567322   -1.274798
O       -1.853948   -0.933261   -0.167484
C       -3.253780   -2.298155   -1.515492
H       -3.077425   -3.371112   -1.698931
H       -3.761560   -1.914021   -2.416162
H       -3.902749   -2.167194   -0.636785
O       -1.886163   -2.812392   -3.886678
C        0.802958    3.535986   -0.495079
H        0.404758    4.435746   -1.005558
C        2.108725    3.117487   -1.209699
H        2.493422    2.200593   -0.724508
H        1.914424    2.848481   -2.263613
C        3.176607    4.229062   -1.138158
H        2.822284    5.116792   -1.700441
C        3.467780    4.635153    0.317978
H        4.202620    5.460590    0.351327
H        3.931599    3.778649    0.846989
C        2.173274    5.037582    1.047240
H        1.771438    5.963956    0.589196
H        2.384092    5.279043    2.105506
C        1.101851    3.927963    0.969333
H        0.185247    4.270028    1.482001
H        1.454578    3.034365    1.518701
C       -2.021210    3.051860    0.223508
H       -1.581672    3.157715    1.237391
C       -2.447295    4.456187   -0.260383
H       -1.575499    5.127124   -0.364929
H       -2.907713    4.376853   -1.264401
C       -3.473196    5.087064    0.708129
H       -2.983185    5.261959    1.687009
H       -3.785263    6.079436    0.332638
C       -4.698328    4.176082    0.910489
H       -5.395701    4.627296    1.640340
H       -5.253060    4.097641   -0.046331
C       -4.274635    2.766232    1.364307
H       -5.159784    2.110411    1.459802
H       -3.820121    2.829038    2.373613
C       -3.256345    2.136223    0.391010
H       -3.748214    1.982542   -0.587770
H       -2.937925    1.142072    0.747279
C       -0.214633   -1.464713    3.392867
H       -0.159069   -0.378113    3.606250
C       -1.702948   -1.790541    3.128981
H       -2.057180   -1.243543    2.238967
H       -1.811353   -2.872124    2.907186
C       -2.572356   -1.447549    4.357400
H       -2.551726   -0.350532    4.514223
H       -3.626787   -1.715873    4.159796
C       -2.069708   -2.152036    5.631539
H       -2.671154   -1.846408    6.507619
C       -0.577291   -1.861762    5.877418
H       -0.445095   -0.784734    6.103805
C        0.278457   -2.226665    4.643096
H        1.343230   -2.017167    4.851870
H        0.193958   -3.317154    4.472904
H       -0.216228   -2.415550    6.764051
H       -2.210280   -3.246346    5.521144
C        0.823947   -3.452627    1.401674
C        1.025430   -3.788488   -0.092404
C        1.787697   -4.314514    2.255525
H       -0.214555   -3.742751    1.666238
C        0.815211   -5.293180   -0.364770
H        2.049696   -3.502661   -0.402093
H        0.346091   -3.191776   -0.717560
C        1.566953   -5.821958    1.997615
H        2.833298   -4.063950    1.990299
H        1.678587   -4.104593    3.331961
C        1.731588   -6.169763    0.507539
H        0.982060   -5.505577   -1.436906
H       -0.242240   -5.553399   -0.154504
H        2.269268   -6.413289    2.614393
H        0.546658   -6.101296    2.329252
H        1.525402   -7.242448    0.335568
H        2.786291   -6.000574    0.211125
C        2.586786   -1.240153    2.398425
C        3.620483   -1.317389    1.251411
C        2.740631    0.091839    3.166483
H        2.798822   -2.063503    3.108763
C        5.061463   -1.130588    1.771613
H        3.383609   -0.530106    0.510477
H        3.538517   -2.279334    0.714377
C        4.180503    0.272723    3.693699
H        2.490810    0.929114    2.487803
H        2.027157    0.146335    4.008115
C        5.214678    0.185047    2.556510
H        5.772841   -1.161505    0.925581
H        5.324862   -1.980634    2.433178
H        4.267023    1.240390    4.221800
H        4.396973   -0.514027    4.444463
H        6.240567    0.279337    2.957986
H        5.066807    1.039245    1.865701
C       -0.901321    2.294138   -2.575310
C       -2.277164    1.690937   -2.944107
C       -0.714050    3.644490   -3.308477
H       -0.128841    1.593189   -2.952912
C       -2.410643    1.494490   -4.468729
H       -3.079655    2.373697   -2.603201
H       -2.429693    0.732364   -2.422173
C       -0.848615    3.461407   -4.837547
H       -1.473441    4.371294   -2.962628
H        0.271012    4.089881   -3.088941
C       -2.192315    2.818014   -5.224939
H       -3.404670    1.073164   -4.708754
H       -1.661048    0.749112   -4.800338
H       -0.726946    4.437496   -5.343144
H       -0.020436    2.817247   -5.194737
H       -2.240175    2.654544   -6.317465
H       -3.015448    3.517952   -4.976225
H        2.418307   -1.267805   -4.334661
H        0.464526   -2.507250   -5.225919
C       -1.848653   -3.434690   -5.176058
H       -2.833393   -3.905980   -5.306034
H       -1.686570   -2.690546   -5.977753
H       -1.059463   -4.207481   -5.227897
H        4.103272    3.892045   -1.638599
H       -0.827703    0.643419    1.554636
H        0.699919    1.035415    1.316245

128
TS-4
Ru       -0.400737    0.318119    0.049680
H        1.102217    0.843778   -0.008697
P       -0.966094    2.396837   -0.944717
P        0.421522   -1.409950    1.471785
C       -0.003132   -0.595058   -1.773721
C       -1.069361   -1.422855   -2.304273
C       -0.928065   -2.098394   -3.563713
C        0.246591   -1.957324   -4.311851
C        1.284241   -1.144526   -3.804820
C        1.166238   -0.485715   -2.578433
H        2.002001    0.125615   -2.223361
C       -2.246681   -1.479309   -1.456856
O       -2.232105   -0.780316   -0.385647
C       -3.499640   -2.281417   -1.722107
H       -3.270019   -3.354516   -1.831165
H       -3.972400   -1.973430   -2.669878
H       -4.201228   -2.128505   -0.888407
O       -1.990745   -2.872178   -3.985049
C        0.394845    3.735735   -0.812744
H       -0.020669    4.635068   -1.310642
C        1.679522    3.316341   -1.563891
H        2.070559    2.395816   -1.090145
H        1.457377    3.054197   -2.613888
C        2.754162    4.422629   -1.515504
H        2.389000    5.315089   -2.063262
C        3.087442    4.819652   -0.065993
H        3.826416    5.641948   -0.048720
H        3.561720    3.958364    0.445519
C        1.815058    5.223416    0.700535
H        1.405208    6.154522    0.259436
H        2.055837    5.457158    1.754213
C        0.738097    4.118168    0.644571
H       -0.162136    4.459677    1.186410
H        1.103358    3.216010    1.171394
C       -2.420849    3.263040   -0.047057
H       -1.971190    3.412445    0.957387
C       -2.869597    4.645513   -0.571147
H       -2.006849    5.320696   -0.714947
H       -3.346602    4.525188   -1.563171
C       -3.885732    5.299065    0.392494
H       -3.382115    5.510357    1.357213
H       -4.213124    6.275773   -0.010024
C       -5.099239    4.384468    0.643628
H       -5.788965    4.852387    1.370202
H       -5.668404    4.271073   -0.301080
C       -4.656306    2.992905    1.134422
H       -5.534024    2.332695    1.262632
H       -4.188564    3.091027    2.134987
C       -3.645853    2.342474    0.166413
H       -4.148978    2.156193   -0.801027
H       -3.316644    1.359701    0.544449
C       -0.542649   -1.360281    3.136712
H       -0.525547   -0.268680    3.331480
C       -2.028263   -1.740528    2.928167
H       -2.427968   -1.219008    2.041079
H       -2.112119   -2.826765    2.724412
C       -2.868452   -1.402082    4.177739
H       -2.886452   -0.301670    4.309988
H       -3.917418   -1.716143    4.023182
C       -2.293317   -2.054743    5.448790
H       -2.882014   -1.758856    6.336739
C       -0.810137   -1.686521    5.641357
H       -0.725983   -0.597168    5.829741
C        0.031649   -2.052210    4.397675
H        1.084665   -1.767774    4.566941
H        0.024838   -3.149882    4.280568
H       -0.398725   -2.191738    6.534993
H       -2.384288   -3.156671    5.365356
C        0.212471   -3.217821    0.841753
C        1.112142   -3.565430   -0.368438
C        0.284092   -4.369349    1.871828
H       -0.831950   -3.169490    0.467202
C        0.674706   -4.889993   -1.026601
H        2.154537   -3.690754   -0.017268
H        1.112628   -2.748686   -1.107031
C       -0.110295   -5.722239    1.233888
H        1.311595   -4.439009    2.281493
H       -0.386354   -4.180767    2.724196
C        0.722430   -6.050927   -0.017226
H        1.320583   -5.105523   -1.897548
H       -0.355809   -4.778769   -1.418759
H       -0.017451   -6.528061    1.985736
H       -1.182058   -5.679905    0.953418
H        0.366531   -6.990194   -0.479718
H        1.775703   -6.226976    0.280683
C        2.232285   -1.218124    2.062153
C        3.254134   -1.169660    0.901089
C        2.395982    0.062512    2.920416
H        2.448423   -2.104107    2.694816
C        4.701208   -1.015789    1.416910
H        2.993789   -0.313018    0.250379
H        3.186018   -2.068825    0.270219
C        3.836546    0.215949    3.452507
H        2.141114    0.933712    2.286768
H        1.689833    0.075949    3.767875
C        4.863498    0.228444    2.307124
H        5.397721   -0.971397    0.559149
H        4.979756   -1.917996    1.998541
H        3.914768    1.140808    4.053734
H        4.064584   -0.624052    4.139582
H        5.892366    0.289517    2.707576
H        4.709100    1.137663    1.692429
C       -1.326981    2.411068   -2.829733
C       -2.677962    1.735282   -3.161995
C       -1.206138    3.743558   -3.607417
H       -0.527912    1.732469   -3.193387
C       -2.816460    1.482064   -4.677601
H       -3.506507    2.393835   -2.835626
H       -2.782650    0.790142   -2.605030
C       -1.345932    3.503247   -5.128195
H       -1.995168    4.445979   -3.278699
H       -0.240951    4.240319   -3.409852
C       -2.663436    2.787707   -5.479359
H       -3.792991    1.009878   -4.893679
H       -2.037839    0.759583   -4.992595
H       -1.273158    4.465973   -5.667691
H       -0.493117    2.884843   -5.472809
H       -2.714035    2.585927   -6.565349
H       -3.514525    3.458644   -5.245144
H        2.202813   -1.039010   -4.395985
H        0.371000   -2.461322   -5.272185
C       -1.871655   -3.543733   -5.244329
H       -2.816921   -4.088640   -5.379705
H       -1.738059   -2.824169   -6.073262
H       -1.029562   -4.260331   -5.241316
H        3.665103    4.083831   -2.042981
H       -1.219160    0.858049    1.381285
H       -0.094522    1.255197    1.342574

128
Int-5
Ru        0.527569    0.332911    0.027606
H        2.020456    0.901725    0.034848
P       -0.019184    2.408757   -0.983410
P        1.371057   -1.404790    1.428447
C        0.923878   -0.575782   -1.771516
C       -0.136404   -1.412207   -2.304263
C        0.017307   -2.091165   -3.560414
C        1.194748   -1.945577   -4.303164
C        2.224871   -1.123823   -3.794121
C        2.097232   -0.461709   -2.571049
H        2.926220    0.156591   -2.212697
C       -1.319803   -1.469966   -1.465105
O       -1.315297   -0.766316   -0.396877
C       -2.567750   -2.278067   -1.737683
H       -2.334259   -3.351108   -1.839197
H       -3.034094   -1.976540   -2.690719
H       -3.276673   -2.123243   -0.910464
O       -1.038099   -2.873719   -3.984462
C        1.342979    3.745988   -0.843504
H        0.933631    4.647518   -1.342638
C        2.631951    3.323090   -1.585093
H        3.013840    2.399761   -1.109248
H        2.417611    3.064807   -2.637667
C        3.711254    4.424225   -1.524796
H        3.354588    5.320316   -2.072254
C        4.035419    4.814674   -0.071453
H        4.778020    5.633484   -0.045612
H        4.501720    3.949357    0.440580
C        2.759079    5.221655    0.686680
H        2.357374    6.156592    0.246161
H        2.992724    5.449986    1.743177
C        1.677135    4.122053    0.617692
H        0.774591    4.466744    1.153957
H        2.033564    3.214903    1.142420
C       -1.480609    3.285206   -0.102894
H       -1.039336    3.445020    0.903901
C       -1.925051    4.663764   -0.640763
H       -1.060878    5.337031   -0.784609
H       -2.395588    4.535269   -1.634769
C       -2.947141    5.325645    0.310824
H       -2.449948    5.544185    1.277285
H       -3.271049    6.299416   -0.101480
C       -4.163196    4.414037    0.560769
H       -4.857259    4.887905    1.279293
H       -4.726224    4.294097   -0.386769
C       -3.725151    3.025613    1.064737
H       -4.604361    2.367127    1.191444
H       -3.264660    3.130750    2.068049
C       -2.708378    2.367591    0.108505
H       -3.204358    2.175873   -0.861551
H       -2.385288    1.385163    0.492976
C        0.423684   -1.367106    3.105042
H        0.449793   -0.278251    3.314924
C       -1.066728   -1.736997    2.910501
H       -1.474888   -1.207547    2.031853
H       -1.158674   -2.820724    2.697661
C       -1.890317   -1.406056    4.173124
H       -1.901032   -0.306833    4.316660
H       -2.942719   -1.712877    4.027901
C       -1.303853   -2.074013    5.431052
H       -1.880419   -1.783300    6.328595
C        0.183636   -1.716197    5.609654
H        0.276426   -0.629250    5.807927
C        1.008608   -2.074476    4.352691
H        2.065189   -1.797637    4.511865
H        0.994016   -3.170632    4.224439
H        0.602468   -2.232538    6.493411
H       -1.402295   -3.174509    5.338151
C        1.158055   -3.209432    0.788430
C        2.068528   -3.556450   -0.414058
C        1.214770   -4.365813    1.814036
H        0.117778   -3.154535    0.403686
C        1.633490   -4.877384   -1.081197
H        3.106921   -3.685823   -0.052457
H        2.078735   -2.738351   -1.151017
C        0.821720   -5.714716    1.167065
H        2.237771   -4.441134    2.233914
H        0.536219   -4.178478    2.660189
C        1.666747   -6.042213   -0.075956
H        2.287664   -5.091589   -1.946259
H        0.607561   -4.760905   -1.483544
H        0.903084   -6.523418    1.917155
H       -0.246720   -5.666995    0.875048
H        1.312581   -6.978535   -0.545689
H        2.716124   -6.222992    0.232700
C        3.187437   -1.214346    2.002845
C        4.194077   -1.143931    0.829620
C        3.352736    0.057798    2.873356
H        3.415683   -2.106938    2.621820
C        5.646511   -0.985001    1.328293
H        3.917803   -0.280650    0.194567
H        4.124451   -2.035206    0.187965
C        4.799096    0.218875    3.387200
H        3.079895    0.932564    2.251866
H        2.659576    0.055147    3.731635
C        5.810865    0.251394    2.228876
H        6.331423   -0.926516    0.462065
H        5.939462   -1.890940    1.896951
H        4.877225    1.138492    3.996469
H        5.043591   -0.625670    4.062991
H        6.844303    0.316724    2.616723
H        5.641268    1.165433    1.625445
C       -0.364497    2.415433   -2.870679
C       -1.712015    1.736960   -3.211171
C       -0.237504    3.745134   -3.651985
H        0.437876    1.736044   -3.225420
C       -1.838416    1.479146   -4.727093
H       -2.544139    2.395058   -2.892994
H       -1.818452    0.792937   -2.652602
C       -0.364493    3.499066   -5.172921
H       -1.029573    4.448368   -3.332681
H        0.725692    4.243036   -3.447725
C       -1.679095    2.782114   -5.532035
H       -2.813144    1.006120   -4.949374
H       -1.057302    0.755662   -5.033456
H       -0.287346    4.459729   -5.715487
H        0.491140    2.879387   -5.508121
H       -1.721074    2.576578   -6.617693
H       -2.532048    3.453835   -5.306945
H        3.145479   -1.014413   -4.381358
H        1.327378   -2.452613   -5.260771
C       -0.908865   -3.547072   -5.241584
H       -1.850165   -4.097984   -5.380437
H       -0.775507   -2.828462   -6.071415
H       -0.062520   -4.258643   -5.233188
H        4.624625    4.082904   -2.046437
H       -0.272683    0.904215    1.404237
H        0.661236    1.267326    1.411710

128
TS-H2-diss
Ru        0.521359    0.179679   -0.127798
H        1.911773    0.905502    0.257968
P       -0.001386    2.306160   -1.031300
P        1.267236   -1.472391    1.419988
C        1.149195   -0.554806   -1.815230
C        0.153177   -1.268639   -2.618032
C        0.505593   -1.795372   -3.908236
C        1.804243   -1.660721   -4.403979
C        2.772706   -1.000835   -3.608173
C        2.465491   -0.467942   -2.358827
H        3.244638    0.032944   -1.778843
C       -1.123349   -1.432007   -1.965344
O       -1.247901   -0.895843   -0.805417
C       -2.314143   -2.194867   -2.498192
H       -2.046118   -3.235437   -2.746170
H       -2.691362   -1.744577   -3.431990
H       -3.107418   -2.184003   -1.735044
O       -0.501420   -2.429424   -4.610387
C        1.395462    3.612617   -1.111767
H        0.951202    4.501573   -1.603391
C        2.573829    3.106997   -1.972992
H        2.983573    2.203473   -1.485834
H        2.230818    2.787791   -2.973454
C        3.681982    4.171578   -2.107909
H        3.285870    5.050501   -2.656179
C        4.193607    4.622510   -0.727906
H        4.955261    5.416885   -0.835159
H        4.695837    3.768346   -0.231545
C        3.031414    5.108033    0.156803
H        2.606167    6.034677   -0.279242
H        3.398559    5.377819    1.164459
C        1.915471    4.046898    0.276492
H        1.098154    4.454200    0.898086
H        2.303061    3.152430    0.801259
C       -1.282240    3.219552    0.068859
H       -0.678139    3.426997    0.974805
C       -1.818772    4.576559   -0.439562
H       -0.989032    5.244836   -0.732755
H       -2.432774    4.417671   -1.346618
C       -2.688557    5.265764    0.635570
H       -2.051235    5.523452    1.505276
H       -3.085222    6.221071    0.244423
C       -3.838997    4.354598    1.102896
H       -4.425261    4.852341    1.897143
H       -4.535571    4.186688    0.256982
C       -3.307794    2.994973    1.596148
H       -4.146470    2.336440    1.887974
H       -2.699298    3.154038    2.509469
C       -2.441214    2.301579    0.524403
H       -3.076815    2.035377   -0.339766
H       -2.038236    1.344936    0.904999
C        0.121940   -1.291680    2.955424
H        0.222843   -0.214179    3.194855
C       -1.359287   -1.538890    2.578758
H       -1.626897   -0.978116    1.666002
H       -1.501965   -2.609733    2.328776
C       -2.301640   -1.172088    3.744932
H       -2.243095   -0.080133    3.926826
H       -3.349073   -1.386632    3.463327
C       -1.929544   -1.919857    5.039076
H       -2.582669   -1.601282    5.872324
C       -0.449093   -1.701288    5.402881
H       -0.287268   -0.635156    5.659788
C        0.481944   -2.086086    4.231442
H        1.535734   -1.925130    4.521579
H        0.365982   -3.168972    4.033884
H       -0.181850   -2.284467    6.303711
H       -2.109762   -3.004379    4.896139
C        1.199172   -3.374717    1.083907
C        1.426986   -3.721270   -0.404403
C        2.098026   -4.271683    1.970317
H        0.140859   -3.613523    1.318155
C        1.172697   -5.218154   -0.681229
H        2.466922   -3.468250   -0.689606
H        0.781390   -3.102634   -1.044529
C        1.828735   -5.769788    1.704217
H        3.161312   -4.061791    1.743330
H        1.958172   -4.055999    3.042668
C        2.030285   -6.124219    0.220141
H        1.364945   -5.438962   -1.747361
H        0.100870   -5.440670   -0.503223
H        2.486749   -6.387009    2.344006
H        0.787815   -6.010121    2.000556
H        1.793268   -7.189368    0.041431
H        3.099257   -5.991347   -0.041574
C        3.008010   -1.237853    2.168860
C        4.092672   -1.335839    1.072277
C        3.157163    0.090602    2.941852
H        3.153304   -2.071149    2.884205
C        5.512261   -1.185611    1.657814
H        3.905170   -0.534003    0.333550
H        4.012096   -2.290909    0.522209
C        4.575847    0.245860    3.531154
H        2.947926    0.924669    2.244926
H        2.412228    0.159936    3.754920
C        5.659921    0.129699    2.444186
H        6.260863   -1.236938    0.845524
H        5.723686   -2.039513    2.332998
H        4.657884    1.215303    4.056899
H        4.742573   -0.539684    4.295972
H        6.667578    0.202055    2.893654
H        5.564379    0.983297    1.743874
C       -0.659757    2.328272   -2.840307
C       -2.107058    1.789316   -2.932332
C       -0.533522    3.632059   -3.664287
H       -0.000504    1.568759   -3.308216
C       -2.513993    1.535325   -4.398783
H       -2.802105    2.535704   -2.500367
H       -2.217842    0.871363   -2.332984
C       -0.946749    3.392529   -5.134728
H       -1.179733    4.418246   -3.229565
H        0.497840    4.022965   -3.642173
C       -2.368009    2.811357   -5.248202
H       -3.553498    1.160150   -4.442339
H       -1.870782    0.736552   -4.817952
H       -0.868609    4.337722   -5.703680
H       -0.227570    2.687344   -5.597244
H       -2.616244    2.605563   -6.305830
H       -3.099060    3.566755   -4.895651
H        3.794173   -0.908784   -3.998137
H        2.083706   -2.054429   -5.382806
C       -0.172943   -2.986346   -5.887280
H       -1.100126   -3.447156   -6.257425
H        0.158548   -2.204339   -6.595688
H        0.614738   -3.757706   -5.800106
H        4.513782    3.772266   -2.717373
H        0.236802    2.164172    2.848026
H        0.636928    1.893574    2.264735

126
Int-6
Ru       -0.187184    0.088136   -0.160321
H        1.103448    0.929447    0.308086
P       -0.933690    2.227033   -0.835482
P        0.848393   -1.444304    1.290897
C        0.553104   -0.395226   -1.900904
C       -0.276241   -1.261369   -2.736250
C        0.196192   -1.694768   -4.021934
C        1.441544   -1.279347   -4.502548
C        2.233538   -0.423816   -3.699334
C        1.811466    0.007937   -2.443240
H        2.453816    0.666741   -1.851429
C       -1.556497   -1.591277   -2.155486
O       -1.803985   -1.107419   -0.991233
C       -2.635108   -2.442240   -2.785545
H       -2.272259   -3.465402   -2.982152
H       -2.948518   -2.036119   -3.761972
H       -3.497216   -2.478847   -2.102112
O       -0.639572   -2.529245   -4.738297
C        0.172083    3.685252   -0.271539
H       -0.318765    4.605914   -0.646800
C        1.585357    3.595684   -0.891270
H        2.046517    2.650299   -0.547334
H        1.533145    3.534347   -1.992999
C        2.469900    4.789111   -0.474257
H        2.042535    5.727008   -0.883759
C        2.570042    4.904729    1.057349
H        3.171574    5.787635    1.342465
H        3.103056    4.017502    1.453361
C        1.170785    4.979290    1.694610
H        0.683597    5.927675    1.390009
H        1.248855    5.009498    2.797448
C        0.280721    3.792261    1.266148
H       -0.718045    3.905681    1.725199
H        0.707144    2.844510    1.650006
C       -2.608623    2.711939   -0.025976
H       -2.319771    2.741429    1.046692
C       -3.207646    4.092259   -0.376899
H       -2.454675    4.894178   -0.273872
H       -3.528536    4.092683   -1.436504
C       -4.430977    4.408372    0.512747
H       -4.096034    4.504757    1.565224
H       -4.860199    5.387773    0.230457
C       -5.500513    3.303789    0.419844
H       -6.345184    3.528653    1.096978
H       -5.917198    3.289270   -0.607396
C       -4.903111    1.919948    0.738810
H       -5.670169    1.132395    0.620348
H       -4.591237    1.895830    1.803124
C       -3.684139    1.606630   -0.154023
H       -4.022021    1.536143   -1.204818
H       -3.252799    0.621344    0.092676
C        0.333202   -0.578606    2.911918
H        1.012930    0.294544    2.949628
C       -1.092753   -0.026673    2.669551
H       -1.113020    0.602838    1.737379
H       -1.804291   -0.858487    2.508567
C       -1.579069    0.850054    3.843318
H       -0.952984    1.762752    3.894811
H       -2.616864    1.185575    3.663083
C       -1.481717    0.091718    5.181468
H       -1.799098    0.745486    6.014318
C       -0.053563   -0.432924    5.423693
H        0.637168    0.427147    5.531651
C        0.425314   -1.325674    4.257352
H        1.461957   -1.662277    4.442045
H       -0.205079   -2.235624    4.226710
H       -0.005584   -0.995198    6.374444
H       -2.186225   -0.764037    5.167647
C        0.219455   -3.248943    1.539848
C       -0.128807   -3.922995    0.192542
C        1.090818   -4.192914    2.401313
H       -0.740579   -3.083569    2.074780
C       -0.819519   -5.286112    0.407854
H        0.795529   -4.073614   -0.399082
H       -0.774068   -3.253495   -0.395661
C        0.390328   -5.551954    2.624117
H        2.053752   -4.374606    1.885369
H        1.337585   -3.736749    3.375160
C        0.026415   -6.224922    1.287861
H       -1.031544   -5.759888   -0.568453
H       -1.801749   -5.118879    0.894463
H        1.038386   -6.214167    3.228074
H       -0.533055   -5.391608    3.216406
H       -0.508386   -7.175695    1.468111
H        0.959303   -6.486326    0.748965
C        2.742190   -1.619779    1.418824
C        3.300594   -2.308955    0.150187
C        3.462448   -0.275704    1.662462
H        2.934061   -2.275947    2.292038
C        4.831329   -2.488667    0.224723
H        3.039269   -1.695495   -0.732969
H        2.819486   -3.291809   -0.001556
C        4.993904   -0.458285    1.733665
H        3.201936    0.421699    0.844191
H        3.106198    0.193928    2.597243
C        5.544673   -1.147368    0.472023
H        5.198619   -2.957125   -0.706952
H        5.079311   -3.189442    1.047753
H        5.479552    0.524006    1.882086
H        5.248941   -1.070941    2.622115
H        6.636365   -1.299050    0.560187
H        5.386775   -0.485504   -0.402577
C       -1.063457    2.557575   -2.723481
C       -2.238823    1.784534   -3.365942
C       -1.058408    4.019028   -3.231813
H       -0.128522    2.073292   -3.074182
C       -2.146487    1.813624   -4.906006
H       -3.195338    2.251758   -3.059626
H       -2.259689    0.744212   -3.003299
C       -0.967551    4.059947   -4.774516
H       -1.984075    4.533174   -2.911492
H       -0.217357    4.592260   -2.806122
C       -2.102293    3.258002   -5.438094
H       -3.001776    1.267413   -5.345603
H       -1.231038    1.274316   -5.219633
H       -0.980576    5.109556   -5.122990
H        0.008076    3.637093   -5.087232
H       -1.985737    3.264206   -6.537655
H       -3.070614    3.753412   -5.222654
H        3.208572   -0.100096   -4.084945
H        1.810587   -1.602102   -5.477730
C       -0.194037   -2.974793   -6.023202
H       -0.999117   -3.615767   -6.410576
H       -0.034838   -2.124527   -6.712364
H        0.740102   -3.561699   -5.944944
H        3.476171    4.683770   -0.920580

128
TS-N2-ass
Ru       11.386725    6.203009    4.689706
H       12.831961    6.863503    4.948332
P       10.909236    8.359834    3.827059
P       12.252394    4.463286    6.093934
C       11.809553    5.483513    2.934325
C       10.734033    4.764697    2.249195
C       10.945875    4.227962    0.933245
C       12.178274    4.377794    0.291255
C       13.219340    5.063383    0.963376
C       13.050535    5.598124    2.238613
H       13.881820    6.116452    2.723514
C        9.522893    4.635117    3.025468
O        9.519558    5.196295    4.178999
C        8.270660    3.893324    2.619190
H        8.488065    2.836586    2.389668
H        7.831806    4.321392    1.702130
H        7.543174    3.955349    3.442880
O        9.878784    3.566538    0.357848
N       10.849384    7.892760    7.693836
N       11.055076    8.537938    8.585081
C       12.318672    9.651189    3.943085
H       11.928944   10.569351    3.459313
C       13.571103    9.180094    3.169947
H       13.925862    8.244713    3.642571
H       13.321298    8.923978    2.124741
C       14.694004   10.237393    3.201132
H       14.358509   11.149927    2.667552
C       15.073937   10.605838    4.646428
H       15.848682   11.394620    4.656931
H       15.519294    9.719110    5.140422
C       13.836038   11.057900    5.441690
H       13.461555   12.011686    5.017857
H       14.106880   11.269121    6.492867
C       12.705692   10.006349    5.395561
H       11.833883   10.392626    5.953319
H       13.033179    9.080548    5.907162
C        9.514380    9.255909    4.797500
H       10.008307    9.418546    5.777337
C        9.059640   10.640794    4.284115
H        9.925510   11.305380    4.111980
H        8.551201   10.523712    3.307887
C        8.080365   11.306196    5.276928
H        8.614855   11.518458    6.224787
H        7.747497   12.283428    4.880370
C        6.868836   10.401319    5.569537
H        6.201717   10.879648    6.310109
H        6.273730   10.281621    4.641873
C        7.317418    9.012441    6.063040
H        6.440259    8.359088    6.225281
H        7.813688    9.121652    7.048696
C        8.294507    8.344413    5.073046
H        7.760285    8.136160    4.127704
H        8.631361    7.363356    5.451381
C       11.166470    4.420300    7.683874
H       11.193059    5.482028    8.000798
C        9.692885    4.086681    7.348946
H        9.343238    4.691649    6.495221
H        9.620553    3.027636    7.027287
C        8.779858    4.292500    8.576729
H        8.762429    5.370089    8.836664
H        7.739940    4.016711    8.321492
C        9.265625    3.486580    9.795919
H        8.629207    3.692620   10.676178
C       10.740423    3.794380   10.115172
H       10.833020    4.848788   10.444821
C       11.643083    3.567852    8.881648
H       12.694254    3.788092    9.140922
H       11.597960    2.496063    8.609374
H       11.092174    3.171385   10.958487
H        9.161935    2.404101    9.580006
C       12.319674    2.589396    5.611845
C       12.527559    2.350284    4.099330
C       13.315854    1.713598    6.412565
H       11.292278    2.250727    5.860382
C       12.377470    0.856785    3.738937
H       13.536428    2.698648    3.803913
H       11.817197    2.950399    3.512567
C       13.149749    0.217442    6.065888
H       14.350885    2.017339    6.162667
H       13.201963    1.854751    7.499740
C       13.327476   -0.034689    4.558165
H       12.551286    0.716256    2.656203
H       11.331131    0.543312    3.931382
H       13.873113   -0.383033    6.648504
H       12.140219   -0.118265    6.377766
H       13.161961   -1.102188    4.322103
H       14.374916    0.191692    4.274438
C       13.998846    4.777325    6.799800
C       15.046815    4.835952    5.665187
C       14.069677    6.059970    7.657470
H       14.233381    3.913358    7.451948
C       16.470226    5.071386    6.211838
H       14.764803    5.660048    4.982653
H       15.024248    3.909823    5.062681
C       15.493669    6.300195    8.203964
H       13.758917    6.916592    7.028616
H       13.358611    6.006113    8.501780
C       16.537755    6.345160    7.073628
H       17.188708    5.132874    5.373495
H       16.778483    4.200465    6.825261
H       15.516320    7.238062    8.789479
H       15.757006    5.485280    8.908469
H       17.553092    6.478833    7.490465
H       16.340622    7.227478    6.432300
C       10.467516    8.453190    1.956040
C        9.051648    7.900987    1.669412
C       10.667913    9.793183    1.207847
H       11.191184    7.723075    1.539649
C        8.825391    7.708502    0.155242
H        8.295439    8.614035    2.052012
H        8.893049    6.951419    2.205308
C       10.438374    9.612051   -0.310193
H        9.960110   10.551846    1.591991
H       11.681429   10.197240    1.369542
C        9.049911    9.021979   -0.616305
H        7.805283    7.322664   -0.027965
H        9.528505    6.936938   -0.215504
H       10.569450   10.581532   -0.826076
H       11.218134    8.934493   -0.711729
H        8.931748    8.859566   -1.703637
H        8.270651    9.753800   -0.322044
H       14.186334    5.170563    0.455992
H       12.350851    3.976194   -0.708814
C       10.066488    3.009246   -0.947237
H        9.110816    2.530927   -1.205683
H       10.299638    3.793809   -1.691023
H       10.872170    2.251745   -0.949807
H       15.577882    9.862259    2.652625

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

128
Int-7
Ru       -0.121721    0.188250    0.562736
H        0.865112    1.114645    1.428432
P       -0.604536    2.304771   -0.319966
P        0.226213   -1.328656    2.331173
C       -0.558866   -1.982500   -4.092141
C       -0.263903   -1.593955   -2.758021
C        1.061664   -1.107884   -2.502870
C        1.998587   -1.019545   -3.549178
C        1.657184   -1.403335   -4.856255
C        0.372056   -1.888801   -5.131712
H        0.095885   -2.195231   -6.145130
C       -1.319827   -1.710679   -1.733148
O       -1.299728   -1.095009   -0.625152
C       -2.542119   -2.570974   -2.017993
H       -3.099004   -2.698069   -1.078424
H       -2.273977   -3.563236   -2.420910
H       -3.219400   -2.090657   -2.749835
O        1.399303   -0.786003   -1.203555
C        0.740974    3.287508   -1.277070
H        0.334824    4.305454   -1.441769
C        1.061319    2.688095   -2.663309
H        1.390032    1.638546   -2.545174
H        0.155674    2.656401   -3.294864
C        2.159934    3.491448   -3.392625
H        1.776803    4.506855   -3.618737
C        3.437697    3.616385   -2.543312
H        4.193827    4.228358   -3.069081
H        3.888055    2.610966   -2.411642
C        3.124694    4.213958   -1.159475
H        2.788064    5.262657   -1.287172
H        4.039526    4.254045   -0.539197
C        2.027630    3.411612   -0.429264
H        1.807306    3.882096    0.545967
H        2.392729    2.394369   -0.191923
C       -0.999766    3.558990    1.095602
H       -0.201971    3.286944    1.816036
C       -0.881638    5.074091    0.802046
H        0.086501    5.321189    0.334254
H       -1.665483    5.383303    0.084780
C       -1.030020    5.903100    2.098486
H       -0.178900    5.671774    2.770171
H       -0.958186    6.981445    1.863107
C       -2.348170    5.597864    2.832061
H       -2.404336    6.167729    3.778024
H       -3.198832    5.939635    2.208427
C       -2.492725    4.088219    3.096640
H       -3.467426    3.870949    3.572046
H       -1.712579    3.764499    3.814232
C       -2.349095    3.273130    1.794679
H       -3.180361    3.547998    1.115900
H       -2.443229    2.193193    2.003716
C       -1.399266   -1.506235    3.343402
H       -1.606791   -0.451917    3.614745
C       -2.564934   -1.974229    2.443149
H       -2.592520   -1.360816    1.526640
H       -2.387944   -3.021725    2.121892
C       -3.913145   -1.908764    3.191536
H       -4.147291   -0.848990    3.417307
H       -4.727071   -2.276528    2.539005
C       -3.877337   -2.710004    4.506584
H       -4.834536   -2.607954    5.050803
C       -2.702977   -2.263333    5.397012
H       -2.871267   -1.218599    5.727182
C       -1.357373   -2.342471    4.640884
H       -0.538199   -2.012141    5.305357
H       -1.157928   -3.402944    4.391414
H       -2.657513   -2.878575    6.315079
H       -3.763090   -3.787797    4.272117
C        0.692421   -3.202882    2.086234
C        1.408562   -3.442751    0.739262
C        1.464715   -3.914240    3.221852
H       -0.307400   -3.679937    2.009731
C        1.575575   -4.947468    0.440964
H        2.411147   -2.969621    0.771089
H        0.858256   -2.943605   -0.074430
C        1.624697   -5.424145    2.933589
H        2.472988   -3.465814    3.318933
H        0.966062   -3.776107    4.196010
C        2.314522   -5.673873    1.579979
H        2.108837   -5.089152   -0.517739
H        0.572553   -5.402199    0.311086
H        2.192545   -5.905853    3.751556
H        0.622952   -5.899048    2.925703
H        2.379179   -6.758135    1.373002
H        3.357687   -5.301458    1.631203
C        1.458921   -0.764995    3.682545
C        2.870202   -0.547861    3.091778
C        0.993315    0.510991    4.418697
H        1.513576   -1.589147    4.420554
C        3.888143   -0.120783    4.170087
H        2.795355    0.244748    2.321236
H        3.224779   -1.462570    2.580003
C        2.009445    0.950053    5.495399
H        0.859573    1.316385    3.671335
H        0.007688    0.351393    4.891313
C        3.418789    1.146467    4.907655
H        4.880055    0.044565    3.709227
H        4.015868   -0.943801    4.902071
H        1.661198    1.880654    5.981058
H        2.054313    0.180059    6.292321
H        4.135875    1.419544    5.703916
H        3.400299    1.994408    4.194176
C       -2.056649    2.373554   -1.579429
C       -3.296339    1.570537   -1.120631
C       -2.487792    3.756046   -2.118560
H       -1.615761    1.806031   -2.426780
C       -4.304130    1.410120   -2.278349
H       -3.796290    2.099969   -0.288128
H       -2.983646    0.588760   -0.727911
C       -3.503020    3.608614   -3.274521
H       -2.958503    4.336040   -1.301119
H       -1.617498    4.344309   -2.461513
C       -4.728233    2.775452   -2.853228
H       -5.191179    0.846421   -1.933843
H       -3.839582    0.805614   -3.084096
H       -3.818564    4.606972   -3.631197
H       -3.002669    3.113556   -4.131176
H       -5.415246    2.641883   -3.709376
H       -5.295276    3.331612   -2.079789
H        2.406382   -1.323635   -5.650484
H        3.007870   -0.655027   -3.350191
C        2.788069   -0.533438   -0.917600
H        2.824587   -0.388625    0.169382
H        3.409440   -1.395001   -1.223233
H        3.137233    0.384505   -1.423267
H        2.385912    3.019345   -4.366844
H       -1.560630   -2.360500   -4.312564
H       -1.197540    0.653871    1.594257

128
TS-5
Ru       -0.069498   -0.213913    0.073136
H        1.237360    0.611083    0.495683
P       -0.545619    2.006548   -0.425070
P        0.350705   -1.318996    2.161622
C       -1.401028   -1.664541   -3.999287
C       -0.958794   -1.618756   -2.645238
C        0.218355   -0.807493   -2.301146
C        0.809572   -0.030747   -3.361032
C        0.284449   -0.046893   -4.644734
C       -0.813981   -0.887359   -4.988122
H       -1.187088   -0.916395   -6.016062
C       -1.689442   -2.200002   -1.567990
O       -1.547221   -1.719156   -0.375507
C       -2.697952   -3.317780   -1.734260
H       -2.535358   -4.068310   -0.942357
H       -2.625741   -3.818823   -2.711528
H       -3.727751   -2.936330   -1.607146
O        1.098073   -1.459477   -1.364601
C        0.889370    3.261500   -0.696346
H        0.376576    4.232742   -0.842450
C        1.741610    2.998895   -1.953495
H        2.275740    2.038557   -1.818015
H        1.107759    2.887967   -2.850223
C        2.778352    4.121086   -2.176843
H        2.245963    5.072625   -2.376910
C        3.691856    4.296699   -0.950308
H        4.394201    5.136172   -1.106093
H        4.312435    3.386136   -0.828386
C        2.863676    4.515462    0.328874
H        2.343220    5.492369    0.263523
H        3.526503    4.574386    1.212119
C        1.819824    3.395294    0.529590
H        1.243298    3.586445    1.451965
H        2.335976    2.428229    0.683620
C       -1.434694    2.897991    1.050430
H       -0.798702    2.553672    1.892571
C       -1.458444    4.446734    1.081211
H       -0.458052    4.876526    0.908897
H       -2.107665    4.827945    0.270816
C       -1.991873    4.964653    2.436898
H       -1.285927    4.665057    3.237678
H       -2.008179    6.070419    2.432991
C       -3.389057    4.406638    2.759487
H       -3.721939    4.749705    3.756451
H       -4.118711    4.809558    2.028672
C       -3.398053    2.869303    2.681730
H       -4.419618    2.480377    2.849649
H       -2.766361    2.456529    3.494202
C       -2.863959    2.372185    1.322126
H       -3.542621    2.735697    0.527060
H       -2.885060    1.268938    1.281687
C       -1.116584   -1.088980    3.379842
H       -1.221451    0.015367    3.385802
C       -2.429349   -1.666181    2.800388
H       -2.561075   -1.346096    1.753505
H       -2.365798   -2.772889    2.779813
C       -3.643644   -1.260307    3.662437
H       -3.774423   -0.161050    3.607577
H       -4.565644   -1.705819    3.245090
C       -3.465744   -1.676093    5.134586
H       -4.320275   -1.327701    5.743577
C       -2.142511   -1.136574    5.708412
H       -2.186054   -0.029744    5.752670
C       -0.935586   -1.559239    4.840576
H       -0.003479   -1.163430    5.282313
H       -0.857587   -2.663035    4.865515
H       -1.999410   -1.486093    6.747817
H       -3.463190   -2.782782    5.201576
C        0.587844   -3.237477    2.183166
C        1.176531   -3.776653    0.860634
C        1.356025   -3.843029    3.382749
H       -0.462833   -3.589467    2.235113
C        1.141923   -5.318783    0.816092
H        2.230388   -3.442690    0.769706
H        0.635965   -3.350584    0.001318
C        1.313932   -5.387593    3.347274
H        2.414352   -3.518682    3.343357
H        0.955033   -3.485408    4.345749
C        1.868879   -5.941017    2.022167
H        1.585012   -5.678916   -0.130807
H        0.085353   -5.654716    0.814524
H        1.878969   -5.797297    4.205215
H        0.265126   -5.723565    3.473375
H        1.787432   -7.043397    2.000318
H        2.950173   -5.704789    1.956013
C        1.826453   -0.681452    3.188540
C        3.153905   -0.810286    2.408174
C        1.623085    0.775001    3.661390
H        1.884298   -1.332531    4.083081
C        4.356296   -0.313274    3.238164
H        3.067894   -0.213504    1.479435
H        3.321743   -1.857595    2.095885
C        2.825775    1.277001    4.489289
H        1.486068    1.416704    2.770622
H        0.700515    0.865584    4.262439
C        4.149494    1.135500    3.716000
H        5.284342   -0.395518    2.642372
H        4.490930   -0.971960    4.119786
H        2.662588    2.329435    4.786795
H        2.890750    0.693083    5.429648
H        5.000068    1.461592    4.342516
H        4.129535    1.808515    2.835711
C       -1.601511    2.313615   -2.000721
C       -2.882124    1.445379   -2.026990
C       -1.937973    3.768556   -2.398952
H       -0.926825    1.896253   -2.777189
C       -3.550786    1.487865   -3.417315
H       -3.603350    1.821092   -1.277347
H       -2.638286    0.408261   -1.743169
C       -2.599725    3.814362   -3.795102
H       -2.639079    4.203982   -1.660730
H       -1.038013    4.409409   -2.397176
C       -3.861014    2.932514   -3.852835
H       -4.478114    0.884887   -3.405154
H       -2.875827    1.012804   -4.155061
H       -2.844304    4.859701   -4.061849
H       -1.870669    3.458471   -4.550105
H       -4.293276    2.947305   -4.870557
H       -4.631086    3.360194   -3.179028
H        0.749628    0.579054   -5.415082
H        1.695426    0.571292   -3.155156
C        2.518715   -1.305359   -1.544871
H        2.978254   -1.948198   -0.780175
H        2.801157   -1.645103   -2.557139
H        2.840301   -0.263205   -1.382368
H        3.380140    3.904713   -3.079108
H       -2.261787   -2.297352   -4.243981
H       -1.138148    0.332491    1.085249

128
Int-8
Ru       -0.052569   -0.271556   -0.047277
H        1.281788    0.540603    0.305174
P       -0.527190    1.961677   -0.423366
P        0.352652   -1.290821    2.135942
C       -1.377598   -1.749311   -4.005675
C       -1.031585   -1.616496   -2.626329
C        0.098122   -0.735416   -2.214638
C        0.686502    0.052994   -3.296206
C        0.255310   -0.062596   -4.602550
C       -0.769207   -0.986097   -4.986216
H       -1.066302   -1.076567   -6.035107
C       -1.731706   -2.235657   -1.568665
O       -1.543547   -1.811387   -0.352326
C       -2.728151   -3.363451   -1.728549
H       -2.759449   -3.771716   -2.749682
H       -3.741955   -3.022462   -1.451637
H       -2.463969   -4.179567   -1.034083
O        1.095309   -1.542239   -1.416916
C        0.899531    3.233814   -0.665185
H        0.367330    4.202371   -0.740498
C        1.731431    3.074343   -1.953790
H        2.300936    2.126876   -1.893202
H        1.082779    3.003329   -2.843697
C        2.728369    4.241463   -2.123300
H        2.163671    5.187461   -2.246114
C        3.667242    4.361159   -0.909467
H        4.341381    5.229845   -1.023420
H        4.315934    3.463351   -0.864588
C        2.865308    4.468503    0.400106
H        2.318991    5.433261    0.415346
H        3.547297    4.483359    1.270485
C        1.854199    3.310407    0.546323
H        1.294864    3.425479    1.491607
H        2.397722    2.349116    0.624422
C       -1.407077    2.801370    1.090078
H       -0.792032    2.404256    1.924716
C       -1.396198    4.347896    1.191613
H       -0.380929    4.759252    1.070648
H       -2.010356    4.781091    0.380007
C       -1.957529    4.820355    2.552811
H       -1.282635    4.470401    3.359889
H       -1.946969    5.925300    2.594664
C       -3.375535    4.283964    2.811633
H       -3.730615    4.594844    3.811380
H       -4.074113    4.731310    2.076443
C       -3.412797    2.751860    2.673139
H       -4.445496    2.376900    2.798568
H       -2.811408    2.295610    3.485382
C       -2.852979    2.296927    1.309163
H       -3.503035    2.705065    0.512140
H       -2.898634    1.196588    1.224935
C       -1.116240   -1.037990    3.346932
H       -1.237211    0.064685    3.314951
C       -2.421201   -1.656251    2.791313
H       -2.560362   -1.381616    1.732320
H       -2.339270   -2.761422    2.812861
C       -3.640861   -1.239535    3.640545
H       -3.792276   -0.145963    3.545646
H       -4.554762   -1.717085    3.241459
C       -3.454089   -1.597138    5.126828
H       -4.313088   -1.239448    5.723932
C       -2.138693   -1.015868    5.677290
H       -2.198825    0.091141    5.680178
C       -0.927008   -1.453089    4.823696
H        0.000528   -1.031033    5.250126
H       -0.835299   -2.554037    4.887037
H       -1.988402   -1.323727    6.728726
H       -3.433969   -2.700258    5.235564
C        0.583877   -3.204781    2.160091
C        1.195170   -3.756182    0.852517
C        1.329840   -3.800874    3.378842
H       -0.467850   -3.554267    2.194487
C        1.156278   -5.298672    0.824007
H        2.250642   -3.424671    0.774091
H        0.669175   -3.340459   -0.020303
C        1.282593   -5.345409    3.357244
H        2.389908   -3.480922    3.353484
H        0.914911   -3.433058    4.332042
C        1.859595   -5.912895    2.047803
H        1.614142   -5.668363   -0.111952
H        0.098685   -5.630844    0.806723
H        1.830385   -5.747953    4.229581
H        0.230449   -5.676400    3.467484
H        1.774239   -7.015106    2.034712
H        2.942767   -5.681157    1.999291
C        1.834155   -0.648999    3.147987
C        3.157287   -0.792147    2.362343
C        1.637259    0.813354    3.603685
H        1.893544   -1.289570    4.049950
C        4.364389   -0.290090    3.182383
H        3.071570   -0.207196    1.425971
H        3.319725   -1.843194    2.061437
C        2.844798    1.321102    4.421072
H        1.501766    1.444959    2.706049
H        0.716730    0.915803    4.205922
C        4.165360    1.164643    3.645126
H        5.289499   -0.382582    2.583797
H        4.499886   -0.939702    4.070534
H        2.686662    2.377618    4.706418
H        2.909883    0.748158    5.368034
H        5.019085    1.493723    4.265636
H        4.146134    1.828226    2.757694
C       -1.599130    2.312019   -1.974173
C       -2.866287    1.426787   -2.041989
C       -1.956274    3.779005   -2.304842
H       -0.919884    1.937546   -2.768588
C       -3.522058    1.517955   -3.436204
H       -3.599091    1.759627   -1.283500
H       -2.607955    0.381861   -1.805131
C       -2.612137    3.877173   -3.701413
H       -2.667894    4.168654   -1.550933
H       -1.067350    4.434109   -2.270145
C       -3.855316    2.974659   -3.810125
H       -4.437772    0.898235   -3.459361
H       -2.831695    1.085943   -4.186029
H       -2.875722    4.929158   -3.919310
H       -1.871682    3.572327   -4.467408
H       -4.278651    3.027636   -4.830241
H       -4.639322    3.357104   -3.125203
H        0.721005    0.569218   -5.369352
H        1.498862    0.741630   -3.063751
C        2.497326   -1.364061   -1.688285
H        3.017862   -2.086575   -1.040492
H        2.698215   -1.590319   -2.750570
H        2.841408   -0.344716   -1.445598
H        3.312768    4.103838   -3.051801
H       -2.179838   -2.445047   -4.278779
H       -1.175741    0.259426    0.920436

128
TS-6
Ru        0.122912   -0.435636   -0.510131
H        1.473103    0.370303   -0.232053
P       -0.381969    1.798798   -0.797883
P        0.541968   -1.422066    1.727172
C       -1.154560   -1.940480   -4.426204
C       -0.917670   -1.688798   -3.041853
C        0.156858   -0.778793   -2.603424
C        0.829011   -0.073268   -3.679237
C        0.530617   -0.309842   -5.011401
C       -0.455840   -1.261294   -5.410665
H       -0.658280   -1.438077   -6.471197
C       -1.645339   -2.315378   -2.000060
O       -1.444341   -1.938548   -0.778634
C       -2.652660   -3.425624   -2.222166
H       -2.164084   -4.335308   -2.614347
H       -3.425068   -3.129141   -2.952708
H       -3.141983   -3.668596   -1.267431
O        1.282565   -1.780801   -1.747741
C        1.040809    3.076689   -1.026376
H        0.500691    4.041765   -1.087711
C        1.870067    2.939300   -2.319154
H        2.446073    1.995360   -2.272487
H        1.219353    2.876566   -3.208109
C        2.857288    4.116456   -2.476354
H        2.285613    5.060040   -2.585318
C        3.799468    4.227159   -1.264443
H        4.466987    5.102060   -1.369140
H        4.454279    3.333411   -1.232993
C        3.000416    4.312500    0.048301
H        2.447243    5.273061    0.077256
H        3.684130    4.320863    0.917358
C        1.997736    3.145583    0.183184
H        1.440214    3.247216    1.131007
H        2.548648    2.187591    0.247676
C       -1.256977    2.612533    0.731360
H       -0.631646    2.214538    1.558196
C       -1.258899    4.158459    0.843750
H       -0.247360    4.578691    0.722823
H       -1.878794    4.591122    0.036226
C       -1.821067    4.618769    2.208638
H       -1.141585    4.270608    3.012587
H       -1.819650    5.723487    2.255732
C       -3.233625    4.068705    2.466997
H       -3.590216    4.371807    3.468517
H       -3.937477    4.512323    1.734622
C       -3.255517    2.536971    2.322898
H       -4.283713    2.150679    2.450504
H       -2.646765    2.084785    3.131842
C       -2.696102    2.092121    0.955339
H       -3.353916    2.495805    0.162729
H       -2.731048    0.991506    0.867116
C       -0.921067   -1.154085    2.944568
H       -1.051204   -0.053112    2.892747
C       -2.224959   -1.794529    2.410853
H       -2.376500   -1.540751    1.348244
H       -2.131651   -2.898153    2.452227
C       -3.443884   -1.376565    3.260824
H       -3.611078   -0.287638    3.145199
H       -4.353832   -1.874419    2.877818
C       -3.242480   -1.700898    4.752726
H       -4.101371   -1.340190    5.348130
C       -1.929719   -1.093609    5.280735
H       -2.001142    0.012575    5.259606
C       -0.720255   -1.538677    4.428316
H        0.207333   -1.103252    4.840677
H       -0.621769   -2.637404    4.512827
H       -1.768894   -1.376497    6.337581
H       -3.209015   -2.801115    4.884815
C        0.761805   -3.336935    1.772260
C        1.371305   -3.920304    0.478144
C        1.502210   -3.918530    3.002078
H       -0.292149   -3.678870    1.812525
C        1.303943   -5.461946    0.478585
H        2.432973   -3.609666    0.401828
H        0.866975   -3.507564   -0.408681
C        1.430209   -5.462282    3.012066
H        2.566990   -3.615734    2.965206
H        1.098029   -3.525931    3.949840
C        1.995463   -6.066329    1.713941
H        1.756541   -5.856327   -0.449766
H        0.240602   -5.775802    0.465551
H        1.972817   -5.855155    3.892073
H        0.372931   -5.773488    3.130961
H        1.889000   -7.166819    1.722997
H        3.082784   -5.856305    1.660962
C        2.033261   -0.780814    2.723726
C        3.346086   -0.932263    1.922444
C        1.845407    0.682831    3.177720
H        2.100146   -1.418665    3.626973
C        4.564195   -0.430408    2.725966
H        3.252268   -0.354020    0.982863
H        3.500684   -1.985259    1.624975
C        3.064644    1.189495    3.978373
H        1.700896    1.313356    2.281356
H        0.932734    0.789476    3.791152
C        4.375014    1.026351    3.186549
H        5.481481   -0.527408    2.116337
H        4.708831   -1.077381    3.614621
H        2.913257    2.247311    4.262662
H        3.139431    0.618981    4.926061
H        5.237120    1.354976    3.795598
H        4.347105    1.687269    2.297350
C       -1.458079    2.169053   -2.341461
C       -2.736558    1.301705   -2.413842
C       -1.799060    3.640985   -2.668113
H       -0.784004    1.790576   -3.138090
C       -3.374345    1.393356   -3.816037
H       -3.472299    1.652348   -1.666273
H       -2.496763    0.255108   -2.167399
C       -2.442360    3.746720   -4.070402
H       -2.512631    4.035086   -1.918458
H       -0.905016    4.288274   -2.626652
C       -3.690131    2.852582   -4.195883
H       -4.295341    0.782096   -3.849277
H       -2.677930    0.953934   -4.556166
H       -2.697631    4.800901   -4.287141
H       -1.695983    3.440496   -4.829967
H       -4.098575    2.908451   -5.221816
H       -4.481038    3.240502   -3.522183
H        1.065071    0.261317   -5.781455
H        1.608912    0.647301   -3.433096
C        2.666275   -1.597045   -2.044933
H        3.225917   -2.367702   -1.483585
H        2.839343   -1.741456   -3.129202
H        3.043251   -0.601836   -1.747976
H        3.439197    3.994361   -3.408454
H       -1.921805   -2.672702   -4.705003
H       -1.001341    0.077818    0.478638

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-8
Ru        0.021705    0.063634   -0.053247
H        0.046920   -0.509932    1.533339
P        2.361722    0.010695    0.243966
P       -0.764457    2.410284    0.586424
C        0.028956   -1.752542   -0.952933
C       -0.223728   -1.668108   -2.378322
C       -0.423984   -2.814348   -3.192862
C       -0.378705   -4.087418   -2.627956
C       -0.141399   -4.207824   -1.239334
C        0.053925   -3.077719   -0.433867
H        0.211323   -3.229562    0.638515
C       -0.245588   -0.323599   -2.904429
O       -0.047998    0.638549   -2.080723
C       -0.465915    0.019464   -4.357423
H       -0.376279    1.106232   -4.498633
H       -1.470115   -0.302078   -4.687074
H        0.267179   -0.492762   -5.004992
C        2.895271   -0.817521    1.898670
H        4.000495   -0.846564    1.839229
C        2.405444   -2.271635    2.059378
H        1.301584   -2.267206    2.129717
H        2.660882   -2.879335    1.174091
C        2.986738   -2.925125    3.331568
H        4.088874   -2.998787    3.235561
C        2.638623   -2.110688    4.590364
H        3.098215   -2.565151    5.487177
H        1.542052   -2.140411    4.749158
C        3.087361   -0.646218    4.439225
H        4.194973   -0.606002    4.406482
H        2.780007   -0.053881    5.320987
C        2.520172   -0.003242    3.154497
H        2.883654    1.036568    3.075202
H        1.417342    0.055394    3.229139
C        3.396449    1.644887    0.374649
H        2.774792    2.233369    1.082430
C        4.823368    1.545693    0.970095
H        4.824348    1.013889    1.935881
H        5.467674    0.959853    0.287910
C        5.452851    2.942177    1.169836
H        4.863834    3.499954    1.925417
H        6.472269    2.835220    1.584825
C        5.483594    3.743795   -0.142009
H        5.897650    4.754309    0.029418
H        6.163673    3.242451   -0.859646
C        4.075782    3.834442   -0.756573
H        4.113459    4.366250   -1.725401
H        3.429053    4.441042   -0.091159
C        3.445627    2.438131   -0.951096
H        4.060287    1.885647   -1.685176
H        2.435281    2.522251   -1.386965
C        0.090130    3.986805   -0.142188
H        1.151971    3.861682    0.149859
C        0.025204    4.003247   -1.689676
H        0.363251    3.036862   -2.101503
H       -1.030672    4.120373   -2.000107
C        0.830196    5.173726   -2.293517
H        1.906024    5.034017   -2.074845
H        0.731139    5.163819   -3.395130
C        0.371882    6.529249   -1.726256
H        0.993283    7.350205   -2.129240
C        0.417728    6.523650   -0.188061
H        1.471169    6.437133    0.146666
C       -0.399350    5.352505    0.402185
H       -0.352862    5.393162    1.503453
H       -1.463404    5.499325    0.132151
H        0.040553    7.482122    0.214713
H       -0.667219    6.730115   -2.056276
C       -2.571050    2.787070   -0.014618
C       -2.885309    2.115823   -1.373724
C       -3.713941    2.494144    0.984373
H       -2.560747    3.885130   -0.172925
C       -4.239465    2.596666   -1.936000
H       -2.904794    1.025232   -1.205486
H       -2.084248    2.306746   -2.105718
C       -5.072708    2.972718    0.425813
H       -3.744368    1.405219    1.170127
H       -3.533645    2.994607    1.952141
C       -5.385941    2.340102   -0.941616
H       -4.445124    2.092611   -2.899098
H       -4.187259    3.682947   -2.157490
H       -5.874619    2.742792    1.152172
H       -5.055062    4.076894    0.319075
H       -6.342214    2.729530   -1.338240
H       -5.516426    1.247288   -0.814244
C       -0.840224    2.881616    2.446326
C       -1.405354    1.735252    3.318856
C        0.532993    3.309283    3.015523
H       -1.530369    3.747453    2.517203
C       -1.549791    2.171372    4.791778
H       -0.709373    0.876891    3.261340
H       -2.366891    1.369288    2.927608
C        0.418401    3.748818    4.492033
H        1.227217    2.451680    2.941509
H        0.982370    4.126802    2.426387
C       -0.206347    2.650325    5.371705
H       -1.952714    1.335807    5.393645
H       -2.292462    2.991836    4.860035
H        1.415019    4.033166    4.878380
H       -0.209497    4.660945    4.546941
H       -0.335248    3.013434    6.408115
H        0.490466    1.789822    5.424932
C        3.275496   -1.151872   -0.997115
C        3.226334   -0.661204   -2.463041
C        4.706311   -1.646082   -0.677005
H        2.600722   -2.029854   -0.939882
C        3.605495   -1.798347   -3.435316
H        3.946780    0.167025   -2.600133
H        2.232050   -0.256277   -2.704160
C        5.111410   -2.786369   -1.640298
H        5.426696   -0.812691   -0.786679
H        4.794500   -2.005598    0.362572
C        5.003865   -2.359482   -3.116010
H        3.570641   -1.430892   -4.478113
H        2.851379   -2.605882   -3.357632
H        6.139206   -3.123727   -1.410209
H        4.447965   -3.656060   -1.462598
H        5.242791   -3.210486   -3.780080
H        5.762709   -1.577949   -3.322718
H       -0.118242   -5.205244   -0.782823
H       -0.532719   -4.978556   -3.244652
H        2.611511   -3.960932    3.425176
H       -0.871085   -0.542390    1.247519
O       -2.138621   -0.253555    0.437740
C       -2.827090   -1.457848    0.138253
H       -2.844278   -1.686062   -0.948609
H       -2.404790   -2.348284    0.649807
H       -3.877444   -1.345110    0.481926
H       -0.623296   -2.696028   -4.264755

128
Int-11
Ru        0.279678   -0.790258   -0.367326
H        1.863090   -0.525166   -0.465211
P        0.148659    1.442832   -0.732256
P        0.580692   -1.336876    2.053241
C        0.106781   -1.245360   -2.316965
C       -1.153955   -1.877399   -2.669441
C       -1.382439   -2.468073   -3.942677
C       -0.387028   -2.440869   -4.916205
C        0.848311   -1.820457   -4.612193
C        1.082405   -1.243789   -3.357738
H        2.056935   -0.783911   -3.168508
C       -2.173312   -1.834269   -1.641966
O       -1.883800   -1.289031   -0.523121
C       -3.575603   -2.369145   -1.837152
H       -4.167163   -2.189854   -0.927830
H       -3.560806   -3.453239   -2.048741
H       -4.071296   -1.880327   -2.694195
C        1.750494    2.439192   -1.058916
H        1.390970    3.456238   -1.313508
C        2.538396    1.887616   -2.266530
H        2.886745    0.869869   -2.008777
H        1.888177    1.780864   -3.153052
C        3.754220    2.775985   -2.603611
H        3.400652    3.775980   -2.927562
C        4.685764    2.933206   -1.388015
H        5.526199    3.610196   -1.628238
H        5.131011    1.948737   -1.143741
C        3.910704    3.452742   -0.163639
H        3.566587    4.488377   -0.360770
H        4.574753    3.507010    0.718804
C        2.688284    2.565056    0.158267
H        2.155348    2.978837    1.033117
H        3.032102    1.553626    0.440888
C       -0.577392    2.402636    0.763918
H        0.213562    2.225852    1.522518
C       -0.748573    3.931424    0.609125
H        0.174617    4.403637    0.228778
H       -1.541246    4.139744   -0.135062
C       -1.144935    4.580581    1.954878
H       -0.307601    4.462501    2.671566
H       -1.289237    5.668546    1.819204
C       -2.413244    3.938283    2.546829
H       -2.649073    4.388341    3.528713
H       -3.274619    4.159564    1.884970
C       -2.256654    2.410734    2.673954
H       -3.191901    1.958978    3.053795
H       -1.470970    2.187833    3.424304
C       -1.870334    1.769112    1.325311
H       -2.702324    1.915544    0.613319
H       -1.734773    0.678479    1.424455
C       -0.906523   -1.431802    3.284041
H       -1.161848   -0.367139    3.461975
C       -2.140257   -2.094822    2.629157
H       -2.360178   -1.628352    1.654733
H       -1.914221   -3.161067    2.422955
C       -3.374908   -2.031432    3.553254
H       -3.664803   -0.971326    3.698849
H       -4.235098   -2.526135    3.065058
C       -3.091486   -2.673106    4.923240
H       -3.970503   -2.580371    5.587450
C       -1.852961   -2.038660    5.580644
H       -2.073595   -0.980333    5.825831
C       -0.617250   -2.090641    4.653536
H        0.235460   -1.607668    5.161060
H       -0.329734   -3.149974    4.499183
H       -1.622534   -2.539438    6.539392
H       -2.914528   -3.758935    4.785860
C        0.910478   -3.216702    1.784120
C        0.345799   -3.513488    0.373457
C        2.367699   -3.710008    1.903830
H        0.305651   -3.770114    2.530791
C        0.546831   -4.976276   -0.080329
H        0.889875   -2.847305   -0.366475
H       -0.727800   -3.270870    0.330946
C        2.478869   -5.207127    1.542635
H        3.015880   -3.146505    1.207150
H        2.750191   -3.537480    2.925968
C        1.995588   -5.459157    0.102453
H        0.221404   -5.089462   -1.130391
H       -0.125231   -5.614974    0.528646
H        3.526378   -5.539499    1.660662
H        1.872664   -5.812441    2.247288
H        2.073831   -6.531434   -0.155007
H        2.656936   -4.914170   -0.599030
C        1.957575   -0.731516    3.251304
C        3.331897   -0.547334    2.571271
C        1.551602    0.589809    3.949711
H        2.054670   -1.518833    4.026551
C        4.407552   -0.096433    3.582149
H        3.233509    0.213108    1.776553
H        3.663608   -1.464651    2.064854
C        2.620151    1.051657    4.964034
H        1.421275    1.374526    3.177518
H        0.579530    0.493169    4.463845
C        4.003648    1.199592    4.306774
H        5.372468    0.035792    3.059714
H        4.565161   -0.898902    4.331172
H        2.306303    2.003833    5.431000
H        2.682925    0.307330    5.783360
H        4.761643    1.478396    5.061962
H        3.969530    2.030022    3.573440
C       -0.890661    1.932316   -2.289110
C       -2.409213    1.726984   -2.079464
C       -0.647860    3.311062   -2.951957
H       -0.551351    1.155903   -3.002610
C       -3.172065    1.804805   -3.418520
H       -2.794522    2.524542   -1.414201
H       -2.607331    0.769093   -1.573331
C       -1.415328    3.414617   -4.290922
H       -0.981676    4.123143   -2.278004
H        0.423564    3.483192   -3.148274
C       -2.922417    3.151513   -4.121542
H       -4.254379    1.655776   -3.245741
H       -2.837157    0.976881   -4.074348
H       -1.244690    4.410255   -4.741093
H       -0.994808    2.673737   -4.999817
H       -3.430261    3.179896   -5.103185
H       -3.368094    3.964582   -3.513597
H        1.638441   -1.795904   -5.373146
H       -0.553949   -2.893487   -5.898845
H        4.306162    2.347221   -3.460419
H        3.172898   -1.416960   -0.616568
O        4.070626   -1.843658   -0.591994
C        4.378206   -2.350411   -1.891107
H        3.607661   -3.052214   -2.267884
H        4.508268   -1.542854   -2.640460
H        5.333484   -2.894194   -1.806992
H       -2.342553   -2.953337   -4.156189

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
