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

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

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

115
Int-s6-1
Ru       -0.412577   -0.057439    0.129353
P        0.716535   -0.017705   -1.966216
P       -1.704887   -0.826202    1.957421
C        1.964562    1.387614   -2.325373
H        2.236699    1.302898   -3.396189
C        1.303969    2.767829   -2.102194
H        0.989937    2.845337   -1.044378
H        0.381788    2.864290   -2.703037
C        2.273429    3.919644   -2.440714
H        2.506779    3.894693   -3.524352
H        1.783824    4.892161   -2.248474
C        3.583600    3.808350   -1.639499
H        3.363422    3.954463   -0.562946
H        4.284036    4.613524   -1.928851
C        4.238839    2.428540   -1.836962
H        5.152657    2.343041   -1.219778
H        4.563933    2.328499   -2.892419
C        3.264080    1.280694   -1.493847
H        3.764216    0.310619   -1.666020
H        3.004053    1.325631   -0.420400
C        1.780750   -1.585876   -2.263539
H        2.459074   -1.557801   -1.385731
C        2.645742   -1.635981   -3.543891
H        3.251816   -0.719934   -3.660780
H        1.985342   -1.696097   -4.430356
C        3.569898   -2.874386   -3.538732
H        4.286416   -2.787492   -2.697234
H        4.174992   -2.896470   -4.464105
C        2.764513   -4.178204   -3.389935
H        2.136585   -4.319366   -4.292667
H        3.444515   -5.048763   -3.342497
C        1.856743   -4.131002   -2.146684
H        2.486722   -4.117343   -1.234522
H        1.238648   -5.045934   -2.086439
C        0.949393   -2.882727   -2.145129
H        0.244935   -2.951826   -2.998953
H        0.342717   -2.844230   -1.225020
C       -0.854356   -1.360245    3.613566
H       -0.792493   -0.398059    4.165457
C       -1.626552   -2.360745    4.509480
H       -2.663742   -2.028769    4.679901
H       -1.690604   -3.338771    3.994802
C       -0.918240   -2.564594    5.867254
H       -0.923268   -1.607791    6.427196
H       -1.485893   -3.288571    6.480666
C        0.534171   -3.038498    5.682093
H        0.531027   -4.049454    5.227838
H        1.038738   -3.135529    6.660795
C        1.313879   -2.077102    4.766405
H        1.421671   -1.098389    5.276882
H        2.338355   -2.455154    4.592132
C        0.592891   -1.867713    3.418695
H        0.580822   -2.818506    2.852263
H        1.160350   -1.164590    2.784773
C       -3.026918    0.436036    2.553284
H       -3.494906    0.718313    1.587854
C       -0.425207    0.002639   -3.525088
H       -0.603529   -1.080882   -3.688762
C        0.188315    0.580365   -4.823799
H        1.172787    0.133717   -5.042524
H        0.356685    1.667688   -4.697347
C       -0.754090    0.367073   -6.029452
H       -0.297789    0.796578   -6.940778
H       -0.863089   -0.720368   -6.215987
C       -2.142498    0.981844   -5.778799
H       -2.043596    2.083813   -5.710439
H       -2.814473    0.779370   -6.633208
C       -2.751846    0.448055   -4.469524
H       -2.964311   -0.634656   -4.583083
H       -3.722195    0.937760   -4.267221
C       -1.804053    0.652236   -3.269442
H       -1.676700    1.736950   -3.087019
H       -2.248187    0.235823   -2.350986
C       -4.148653   -0.043531    3.502262
H       -4.630555   -0.963490    3.127063
H       -3.715569   -0.290523    4.490848
C       -5.213933    1.058433    3.699921
H       -5.707052    1.262960    2.728751
H       -6.004636    0.699040    4.384446
C       -4.585868    2.357831    4.236885
H       -4.200388    2.176375    5.260712
H       -5.353138    3.148493    4.327343
C       -3.429892    2.830573    3.336068
H       -3.829088    3.133515    2.348664
H       -2.946937    3.727076    3.767206
C       -2.379735    1.719151    3.122828
H       -1.898997    1.490204    4.096504
H       -1.588012    2.077886    2.445226
C       -2.791025   -2.342399    1.538371
H       -3.301009   -2.617323    2.482964
C       -1.943393   -3.549390    1.077551
H       -1.389199   -3.258183    0.166395
H       -1.179291   -3.804340    1.834093
C       -2.823091   -4.783673    0.788104
H       -3.302187   -5.123385    1.728879
H       -2.190748   -5.621235    0.439639
C       -3.915748   -4.466349   -0.248917
H       -3.437051   -4.238868   -1.222177
H       -4.561676   -5.348486   -0.413654
C       -4.759149   -3.256544    0.193224
H       -5.508841   -3.004237   -0.579325
H       -5.328639   -3.524833    1.106226
C       -3.877589   -2.023261    0.485753
H       -4.515396   -1.184441    0.817511
H       -3.381339   -1.690961   -0.445938
H        0.456068   -1.433880    0.410557
H       -1.434938   -0.944875   -0.675422
N       -1.425557    1.567255   -0.149968
N       -2.015269    2.544869   -0.276145
O        1.422415    1.010244    1.271904
H        1.774611    0.137412    1.538662
C        1.312369    1.859415    2.431800
H        0.710799    1.387129    3.228236
H        2.314772    2.118636    2.819094
H        0.805007    2.775647    2.097291

115
TS-s6-1
Ru       -0.410731   -0.173358    0.081031
P        0.738327   -0.031381   -2.026865
P       -1.734817   -0.830247    1.982921
C        1.896765    1.459678   -2.281300
H        2.163331    1.475473   -3.356906
C        1.138972    2.766001   -1.945089
H        0.831013    2.723543   -0.883629
H        0.211793    2.849411   -2.542105
C        2.026421    4.006740   -2.174959
H        2.268972    4.091177   -3.253841
H        1.466303    4.921543   -1.907018
C        3.333148    3.916069   -1.366084
H        3.092400    3.944911   -0.285319
H        3.976109    4.791927   -1.571706
C        4.086187    2.609916   -1.680243
H        4.998878    2.533170   -1.060815
H        4.425743    2.633658   -2.736475
C        3.199651    1.366538   -1.451230
H        3.772348    0.460758   -1.721385
H        2.922537    1.272748   -0.383823
C        1.891111   -1.536709   -2.278381
H        2.567571   -1.456393   -1.402796
C        2.756104   -1.530664   -3.560119
H        3.304161   -0.578363   -3.668815
H        2.097401   -1.623756   -4.445299
C        3.752523   -2.711290   -3.561550
H        4.465458   -2.583302   -2.722732
H        4.353755   -2.693721   -4.489208
C        3.027417   -4.061588   -3.414765
H        2.406891   -4.239240   -4.316085
H        3.758491   -4.889475   -3.369882
C        2.121804   -4.073750   -2.169128
H        2.751714   -4.023235   -1.258445
H        1.560183   -5.024265   -2.109863
C        1.138853   -2.883474   -2.165749
H        0.443982   -2.991450   -3.023028
H        0.514341   -2.899685   -1.256209
C       -0.871439   -1.374939    3.622545
H       -0.781730   -0.410707    4.165120
C       -1.671394   -2.351178    4.521342
H       -2.697146   -1.987056    4.696987
H       -1.767136   -3.327889    4.009067
C       -0.962264   -2.575752    5.875069
H       -0.932087   -1.618545    6.433174
H       -1.551750   -3.279376    6.491580
C        0.471999   -3.097325    5.679726
H        0.431836   -4.106874    5.223495
H        0.977602   -3.213943    6.655760
C        1.276041   -2.157938    4.763842
H        1.418037   -1.184508    5.274732
H        2.287680   -2.564594    4.581881
C        0.565005   -1.912852    3.415663
H        0.526282   -2.862882    2.845854
H        1.158121   -1.205076    2.813609
C       -2.959914    0.523492    2.555461
H       -3.472589    0.777756    1.605819
C       -0.349924   -0.081122   -3.616857
H       -0.390346   -1.169221   -3.833088
C        0.242980    0.624419   -4.861054
H        1.279714    0.300443   -5.054476
H        0.281637    1.715990   -4.678343
C       -0.621292    0.361650   -6.114502
H       -0.184851    0.887502   -6.983777
H       -0.590607   -0.720219   -6.354928
C       -2.082639    0.793399   -5.898766
H       -2.121516    1.894405   -5.777433
H       -2.690979    0.553993   -6.790250
C       -2.673167    0.126471   -4.643311
H       -2.745962   -0.967311   -4.812008
H       -3.703295    0.484837   -4.463277
C       -1.805170    0.388289   -3.395107
H       -1.815433    1.471608   -3.167886
H       -2.232637   -0.120511   -2.515564
C       -4.044379    0.126410    3.583337
H       -4.582057   -0.786495    3.271274
H       -3.565523   -0.100215    4.555383
C       -5.052062    1.279219    3.790909
H       -5.591575    1.463580    2.840533
H       -5.815697    0.979948    4.532515
C       -4.344538    2.572367    4.235717
H       -3.907275    2.417225    5.242691
H       -5.074895    3.396070    4.335179
C       -3.225644    2.960328    3.251264
H       -3.671987    3.238154    2.276362
H       -2.684176    3.853113    3.614112
C       -2.230090    1.801702    3.029351
H       -1.701557    1.594380    3.981607
H       -1.459312    2.100448    2.300446
C       -2.898630   -2.292411    1.592611
H       -3.396946   -2.543980    2.549415
C       -2.110712   -3.534440    1.115528
H       -1.570424   -3.268246    0.187193
H       -1.341609   -3.820212    1.856286
C       -3.046856   -4.730989    0.845228
H       -3.520718   -5.049414    1.795757
H       -2.456765   -5.594085    0.485584
C       -4.144556   -4.366739   -0.171038
H       -3.675334   -4.159000   -1.153320
H       -4.829759   -5.220819   -0.323229
C       -4.928341   -3.123537    0.287339
H       -5.681308   -2.839451   -0.470663
H       -5.490997   -3.368643    1.210850
C       -3.992516   -1.926749    0.563315
H       -4.591004   -1.066204    0.911937
H       -3.502563   -1.612398   -0.378047
H        0.615100   -1.540452    0.443336
H       -1.403348   -1.157265   -0.697234
N       -1.558813    1.279871   -0.297654
N       -2.248745    2.173867   -0.492914
O        1.442834    0.690340    1.080024
H        1.022485   -0.819870    0.840881
C        1.339670    1.457029    2.256434
H        0.791699    0.947868    3.082312
H        2.356728    1.692871    2.641739
H        0.816726    2.425330    2.080668

115
Int-s6-2
Ru       -0.010307    0.186254    0.025578
P        1.200890    0.343989   -2.060210
P       -1.274877   -0.444805    1.970702
C        2.577884    1.650778   -2.147480
H        2.934797    1.670000   -3.197222
C        2.006249    3.044954   -1.795932
H        1.615638    2.998438   -0.763277
H        1.158134    3.303472   -2.457230
C        3.095530    4.133667   -1.890182
H        3.438828    4.222900   -2.941245
H        2.666860    5.115253   -1.615909
C        4.298687    3.799594   -0.988918
H        3.974230    3.822931    0.069556
H        5.087188    4.567250   -1.098223
C        4.859581    2.402150   -1.312060
H        5.691521    2.154087   -0.627256
H        5.288284    2.411706   -2.335826
C        3.769228    1.313106   -1.217713
H        4.211063    0.334677   -1.481593
H        3.377128    1.241629   -0.183844
C        2.132255   -1.292995   -2.423581
H        2.732429   -1.425410   -1.499815
C        3.107830   -1.275955   -3.624377
H        3.792197   -0.411958   -3.571453
H        2.530015   -1.170517   -4.562922
C        3.924836   -2.585351   -3.691619
H        4.563963   -2.658385   -2.789136
H        4.610069   -2.555382   -4.558647
C        3.009209   -3.820305   -3.771601
H        2.463356   -3.804903   -4.736261
H        3.609971   -4.748072   -3.766520
C        1.989917   -3.832453   -2.617134
H        2.525268   -3.979146   -1.657634
H        1.296429   -4.686794   -2.723857
C        1.190022   -2.513607   -2.550481
H        0.585955   -2.416895   -3.474802
H        0.466344   -2.545272   -1.717609
C       -0.276474   -0.705988    3.588324
H       -0.254817    0.319372    4.011055
C       -0.895458   -1.644797    4.651641
H       -1.936573   -1.360924    4.884041
H       -0.932093   -2.679247    4.258073
C       -0.054604   -1.640695    5.948067
H       -0.093029   -0.629454    6.400304
H       -0.503486   -2.331104    6.686197
C        1.412625   -2.018874    5.674689
H        1.456936   -3.071542    5.328971
H        2.001195   -1.971380    6.609411
C        2.027926   -1.105566    4.598395
H        2.089938   -0.070279    4.989392
H        3.065177   -1.415215    4.374256
C        1.194105   -1.098186    3.300315
H        1.222621   -2.113832    2.853798
H        1.628295   -0.398191    2.559781
C       -2.673994    0.773995    2.454062
H       -3.144695    0.975529    1.469742
C        0.173632    0.592446   -3.669874
H       -0.033489   -0.453445   -3.977700
C        0.912597    1.289847   -4.838084
H        1.888434    0.815978   -5.038809
H        1.123915    2.340988   -4.562169
C        0.057160    1.275932   -6.124510
H        0.599596    1.793331   -6.937312
H       -0.079934    0.227222   -6.457086
C       -1.321469    1.921392   -5.897749
H       -1.185935    2.999742   -5.680364
H       -1.931439    1.860762   -6.817713
C       -2.052627    1.256679   -4.717336
H       -2.293965    0.207197   -4.982560
H       -3.017620    1.760888   -4.526294
C       -1.195838    1.268270   -3.434355
H       -1.042474    2.316174   -3.111702
H       -1.727134    0.758129   -2.613900
C       -3.775092    0.257360    3.410985
H       -4.191307   -0.707072    3.073255
H       -3.337685    0.081950    4.412533
C       -4.916154    1.290917    3.543945
H       -5.408666    1.412207    2.558381
H       -5.688881    0.906601    4.235179
C       -4.392280    2.656531    4.024262
H       -4.014917    2.554559    5.061648
H       -5.215599    3.393142    4.061573
C       -3.254134    3.163607    3.120021
H       -3.654726    3.391525    2.112666
H       -2.840254    4.109946    3.513393
C       -2.125041    2.119568    2.984782
H       -1.666930    1.959335    3.981127
H       -1.327053    2.508100    2.333497
C       -2.236215   -2.079788    1.745588
H       -2.704339   -2.273351    2.731430
C       -1.320022   -3.280639    1.416598
H       -0.835616   -3.101505    0.436904
H       -0.508998   -3.378423    2.160200
C       -2.124819   -4.595781    1.339288
H       -2.551899   -4.821104    2.337070
H       -1.448865   -5.434820    1.091470
C       -3.263379   -4.497075    0.307367
H       -2.825986   -4.390781   -0.705411
H       -3.857176   -5.429410    0.297159
C       -4.168303   -3.285127    0.595238
H       -4.945120   -3.189872   -0.185552
H       -4.704638   -3.450175    1.551578
C       -3.357034   -1.974548    0.685234
H       -4.037702   -1.133586    0.907067
H       -2.893979   -1.749730   -0.294368
H        0.394576   -1.446020   -0.001528
H       -1.157563   -0.587822   -0.821211
N       -0.982142    1.809326   -0.235152
N       -1.578055    2.769527   -0.385181
O        1.635324    1.214726    1.042321
H        1.083665   -1.057367    0.432619
C        1.393767    2.249335    1.948292
H        0.935400    1.912702    2.914532
H        2.356806    2.742389    2.218590
H        0.727567    3.060122    1.557550

113
Int-s6-3
Ru       -0.583315   -0.317579   -0.058397
P        0.806016   -0.031791   -2.033537
P       -1.916466   -0.809284    1.875263
C        1.140616    1.795511   -2.462360
H        1.709429    1.814530   -3.413103
C       -0.192024    2.554091   -2.669789
H       -0.788124    2.488482   -1.739361
H       -0.802172    2.074446   -3.456158
C        0.048201    4.037677   -3.016466
H        0.570225    4.107794   -3.992129
H       -0.921266    4.553873   -3.141247
C        0.895888    4.732953   -1.935627
H        0.322482    4.759260   -0.987334
H        1.092430    5.784745   -2.213752
C        2.219739    3.981325   -1.705570
H        2.800105    4.458661   -0.894452
H        2.841775    4.055661   -2.620569
C        1.987143    2.492332   -1.370821
H        2.961247    1.986513   -1.249862
H        1.470616    2.397479   -0.396371
C        2.538979   -0.754769   -1.736321
H        2.838886   -0.224142   -0.812412
C        3.588974   -0.510638   -2.841758
H        3.664565    0.563608   -3.090334
H        3.282153   -1.031183   -3.770501
C        4.974313   -1.045722   -2.415470
H        5.332236   -0.466329   -1.541175
H        5.708200   -0.878240   -3.225535
C        4.911476   -2.539146   -2.044901
H        4.659826   -3.126798   -2.950822
H        5.902433   -2.894129   -1.706962
C        3.847429   -2.798805   -0.961935
H        4.157348   -2.303448   -0.020431
H        3.778099   -3.880037   -0.741004
C        2.463147   -2.257514   -1.378771
H        2.103333   -2.838903   -2.252355
H        1.727774   -2.406045   -0.569470
C       -1.160397   -2.105949    3.077933
H       -0.488436   -1.485187    3.706301
C       -2.127797   -2.854474    4.025859
H       -2.785148   -2.156629    4.570963
H       -2.788350   -3.514568    3.430580
C       -1.343132   -3.725089    5.032984
H       -0.734727   -3.066042    5.684337
H       -2.049544   -4.256095    5.697551
C       -0.420390   -4.728119    4.316769
H       -1.042913   -5.462662    3.767561
H        0.167569   -5.305075    5.053950
C        0.512661   -4.014024    3.320514
H        1.225417   -3.374522    3.879408
H        1.121762   -4.752057    2.766831
C       -0.277081   -3.134192    2.329856
H       -0.923467   -3.781403    1.704735
H        0.401159   -2.618084    1.630252
C       -2.276489    0.734062    2.949452
H       -2.894256    1.334552    2.249291
C        0.291612   -0.858947   -3.690174
H        0.856658   -1.813663   -3.649134
C        0.727891   -0.119352   -4.977929
H        1.802363    0.131419   -4.951258
H        0.180472    0.839810   -5.055771
C        0.425737   -0.966339   -6.234104
H        0.726520   -0.408938   -7.140524
H        1.047564   -1.883847   -6.209552
C       -1.060010   -1.361917   -6.309959
H       -1.672244   -0.448786   -6.450828
H       -1.243060   -2.001986   -7.192570
C       -1.507381   -2.074888   -5.020664
H       -0.978057   -3.046121   -4.939450
H       -2.586841   -2.309051   -5.063550
C       -1.207137   -1.226876   -3.767542
H       -1.817815   -0.304940   -3.796617
H       -1.509807   -1.767002   -2.854612
C       -3.084547    0.536106    4.251500
H       -4.002458   -0.051620    4.070724
H       -2.473800   -0.039439    4.974244
C       -3.450983    1.896287    4.886638
H       -4.131230    2.441972    4.202552
H       -4.013954    1.734225    5.824396
C       -2.198514    2.752761    5.150873
H       -1.580275    2.259602    5.927816
H       -2.485910    3.738944    5.559162
C       -1.357970    2.922298    3.871101
H       -1.928589    3.523865    3.135308
H       -0.433565    3.488059    4.089208
C       -1.003173    1.559925    3.238789
H       -0.352409    1.000381    3.940099
H       -0.419050    1.700596    2.311412
C       -3.678455   -1.499619    1.581243
H       -3.980950   -1.909588    2.565288
C       -3.661772   -2.669125    0.568280
H       -3.324937   -2.288920   -0.413485
H       -2.924765   -3.434950    0.871279
C       -5.056603   -3.314613    0.427333
H       -5.337561   -3.792924    1.387603
H       -5.018655   -4.123338   -0.325623
C       -6.125578   -2.273518    0.049132
H       -5.906532   -1.876741   -0.961598
H       -7.123114   -2.747084   -0.005587
C       -6.137744   -1.109337    1.056081
H       -6.881190   -0.347516    0.757958
H       -6.456666   -1.488756    2.048403
C       -4.746134   -0.450651    1.183849
H       -4.798561    0.360078    1.931398
H       -4.479574    0.018203    0.221298
H       -0.915470   -1.775210   -0.530238
N       -2.112940    0.177041   -0.996727
N       -3.029346    0.574774   -1.575077
O        1.174221   -0.065128    0.839912
C        1.759202   -0.343511    2.085494
H        1.046099   -0.339698    2.937215
H        2.269177   -1.332871    2.083498
H        2.533302    0.421968    2.306530

113
TS-s6-2
Ru       -0.532603   -0.443704   -0.073954
P        0.850517   -0.064626   -2.017048
P       -1.900332   -0.840434    1.923702
C        0.974291    1.774479   -2.503631
H        1.506559    1.803186   -3.475411
C       -0.436926    2.376316   -2.706937
H       -0.992167    2.312436   -1.752407
H       -1.018037    1.788629   -3.440486
C       -0.360631    3.851455   -3.151211
H        0.122186    3.912015   -4.147682
H       -1.381905    4.256795   -3.272117
C        0.442157    4.695535   -2.144837
H       -0.101353    4.721626   -1.179478
H        0.519846    5.742299   -2.492265
C        1.842587    4.097052   -1.919881
H        2.395106    4.681277   -1.161177
H        2.424439    4.176558   -2.861136
C        1.775017    2.617835   -1.482356
H        2.801377    2.224632   -1.371865
H        1.309399    2.521911   -0.485349
C        2.661121   -0.574446   -1.710168
H        2.901965   -0.008755   -0.789002
C        3.678069   -0.179325   -2.806186
H        3.605142    0.895080   -3.049918
H        3.451267   -0.734931   -3.737066
C        5.120237   -0.517732   -2.366909
H        5.382385    0.099262   -1.484559
H        5.830831   -0.239107   -3.166768
C        5.268764   -2.008324   -2.010058
H        5.124139   -2.616489   -2.925577
H        6.293367   -2.218999   -1.652966
C        4.232249   -2.434391   -0.953529
H        4.450724   -1.919338    0.003249
H        4.309610   -3.518588   -0.751712
C        2.795507   -2.084174   -1.396042
H        2.551790   -2.674663   -2.302087
H        2.068334   -2.389554   -0.623771
C       -1.244530   -2.250904    3.062588
H       -0.455419   -1.728866    3.643141
C       -2.255155   -2.857191    4.068134
H       -2.780738   -2.074695    4.638468
H       -3.030830   -3.418166    3.511189
C       -1.552427   -3.827944    5.043668
H       -0.823289   -3.260983    5.656360
H       -2.293315   -4.248516    5.748426
C       -0.822091   -4.955718    4.293034
H       -1.570495   -5.596141    3.784822
H       -0.282778   -5.607632    5.004376
C        0.146913   -4.382956    3.242743
H        0.971000   -3.849139    3.757674
H        0.616068   -5.199852    2.664062
C       -0.563468   -3.404382    2.284071
H       -1.328082   -3.955756    1.703069
H        0.149928   -3.012158    1.541932
C       -2.082805    0.683414    3.074255
H       -2.521989    1.416444    2.364756
C        0.446808   -0.993384   -3.656159
H        1.126932   -1.868189   -3.594161
C        0.789234   -0.235510   -4.961987
H        1.821768    0.153864   -4.942312
H        0.121723    0.641762   -5.063860
C        0.607126   -1.146849   -6.196229
H        0.837690   -0.577667   -7.115731
H        1.344073   -1.973671   -6.146461
C       -0.813029   -1.736241   -6.265973
H       -1.538964   -0.915853   -6.434154
H       -0.904080   -2.418593   -7.130957
C       -1.171307   -2.466074   -4.958586
H       -0.520879   -3.357705   -4.848669
H       -2.210863   -2.839748   -4.997072
C       -0.992476   -1.551316   -3.729466
H       -1.714033   -0.715375   -3.791191
H       -1.232987   -2.099005   -2.802609
C       -3.028488    0.577200    4.294499
H       -4.010623    0.151907    4.022019
H       -2.580623   -0.105343    5.041935
C       -3.219674    1.959770    4.957309
H       -3.718834    2.640289    4.238611
H       -3.898193    1.868793    5.825787
C       -1.870612    2.566393    5.385829
H       -1.434885    1.941102    6.191159
H       -2.021061    3.572894    5.818072
C       -0.886804    2.625240    4.202874
H       -1.258187    3.354480    3.454998
H        0.097961    2.999452    4.537903
C       -0.714987    1.253432    3.515065
H       -0.243162    0.552404    4.234369
H       -0.044320    1.343554    2.639610
C       -3.725331   -1.333200    1.639630
H       -4.071999   -1.675193    2.635645
C       -3.865751   -2.524031    0.661569
H       -3.489480   -2.226528   -0.333441
H       -3.238424   -3.371721    0.990556
C       -5.335451   -2.982477    0.545341
H       -5.669503   -3.391278    1.520673
H       -5.409997   -3.810805   -0.183130
C       -6.261656   -1.821661    0.139911
H       -5.999262   -1.486093   -0.882395
H       -7.312672   -2.162719    0.102483
C       -6.115629   -0.637204    1.112464
H       -6.755212    0.206264    0.794052
H       -6.474371   -0.942630    2.116690
C       -4.649148   -0.163460    1.215877
H       -4.585775    0.669768    1.936930
H       -4.331159    0.235441    0.237915
H       -0.841929   -1.926554   -0.528248
N       -2.028328   -0.094717   -1.047169
N       -2.957187    0.192448   -1.673933
O        0.962422    0.723482    0.926403
C        1.530221   -0.411321    1.518678
H        1.317505   -0.496736    2.611690
H        1.170675   -1.393175    1.066124
H        2.635328   -0.457177    1.379427

113
Int-s6-3sigma
Ru        0.103396    0.275791    0.138555
P        1.331475    0.521774   -1.913047
P       -1.217631   -0.445337    2.014171
C        2.030354    2.252624   -2.295307
H        2.437364    2.222746   -3.325846
C        0.896281    3.304147   -2.243513
H        0.462390    3.303078   -1.226486
H        0.077290    3.036724   -2.936223
C        1.424761    4.715764   -2.573598
H        1.785963    4.737846   -3.621892
H        0.598402    5.447323   -2.510723
C        2.573786    5.117660   -1.630629
H        2.180912    5.206031   -0.598827
H        2.969841    6.112492   -1.906301
C        3.698950    4.066654   -1.652092
H        4.494736    4.339265   -0.934551
H        4.170764    4.057924   -2.656077
C        3.165754    2.654921   -1.324189
H        4.000169    1.931391   -1.373248
H        2.762238    2.635468   -0.292920
C        2.885094   -0.597335   -1.932363
H        3.457328   -0.229293   -1.056100
C        3.802801   -0.485298   -3.171298
H        4.071776    0.566700   -3.374058
H        3.261307   -0.855313   -4.063288
C        5.085216   -1.327415   -2.989858
H        5.676732   -0.910186   -2.150416
H        5.719497   -1.243638   -3.891500
C        4.754980   -2.802626   -2.697566
H        4.265897   -3.247551   -3.587336
H        5.682671   -3.379496   -2.528900
C        3.811990   -2.931356   -1.486740
H        4.345263   -2.599878   -0.572958
H        3.536955   -3.989417   -1.322101
C        2.536369   -2.080161   -1.661729
H        1.951329   -2.483740   -2.512726
H        1.885733   -2.162948   -0.773980
C       -0.299076   -1.387992    3.410940
H        0.289318   -0.573148    3.881986
C       -1.192375   -2.014463    4.509480
H       -1.913700   -1.279303    4.901637
H       -1.788438   -2.839948    4.073914
C       -0.339820   -2.569233    5.672888
H        0.174267   -1.725577    6.175277
H       -0.999074   -3.029778    6.431638
C        0.709687   -3.583360    5.183404
H        0.192867   -4.484073    4.795721
H        1.340145   -3.921960    6.025786
C        1.579502   -2.982160    4.064144
H        2.188300   -2.152872    4.477867
H        2.293113   -3.735373    3.682472
C        0.713724   -2.445734    2.905040
H        0.171037   -3.292518    2.444993
H        1.352215   -2.029446    2.108582
C       -2.013859    1.070018    2.878003
H       -2.338404    1.655741    1.993440
C        0.434632   -0.014464   -3.530804
H        0.725680   -1.082842   -3.609435
C        0.899689    0.697095   -4.824907
H        1.997745    0.673547   -4.927918
H        0.609559    1.764560   -4.779894
C        0.251362    0.058410   -6.073504
H        0.586535    0.593469   -6.981250
H        0.611253   -0.985430   -6.174118
C       -1.284845    0.059613   -5.980771
H       -1.648748    1.106320   -6.000884
H       -1.724420   -0.442735   -6.861998
C       -1.757957   -0.613866   -4.679753
H       -1.498945   -1.691803   -4.712420
H       -2.858732   -0.558778   -4.594748
C       -1.106860    0.025020   -3.435642
H       -1.447358    1.074292   -3.346579
H       -1.436210   -0.490901   -2.518653
C       -3.257833    0.887799    3.778395
H       -4.040512    0.293306    3.274809
H       -2.984490    0.338701    4.699355
C       -3.832207    2.264382    4.183630
H       -4.190778    2.786882    3.274351
H       -4.715468    2.124907    4.834264
C       -2.774343    3.134888    4.887907
H       -2.501912    2.661887    5.853174
H       -3.196481    4.126653    5.133976
C       -1.508496    3.285263    4.023504
H       -1.752085    3.868852    3.113718
H       -0.736376    3.861003    4.566177
C       -0.936415    1.915794    3.599086
H       -0.596843    1.378357    4.508278
H       -0.058678    2.051635    2.939050
C       -2.724124   -1.540390    1.604520
H       -3.255323   -1.671011    2.569363
C       -2.345062   -2.939687    1.069046
H       -1.744716   -2.816174    0.147013
H       -1.707006   -3.475735    1.792233
C       -3.597623   -3.793870    0.773833
H       -4.125702   -4.004493    1.725834
H       -3.289965   -4.773899    0.364645
C       -4.564215   -3.084901   -0.191059
H       -4.079043   -2.980628   -1.181927
H       -5.471642   -3.696802   -0.347040
C       -4.936709   -1.687921    0.336342
H       -5.590026   -1.162525   -0.383980
H       -5.521678   -1.793429    1.272412
C       -3.677933   -0.838593    0.609613
H       -3.972282    0.160728    0.975260
H       -3.136650   -0.675972   -0.340322
H       -0.424537   -1.084045   -0.541587
N       -1.347970    1.278242   -0.487476
N       -2.206707    1.969614   -0.808653
O        1.348195    1.742008    1.254302
C        2.020352    0.603139    1.441820
H        2.028808    0.195119    2.480493
H        1.565071   -0.446142    0.841573
H        3.048854    0.559533    1.005233

113
TS-s6-3
Ru        0.100403    0.310572    0.150061
P        1.332394    0.524459   -1.901899
P       -1.205243   -0.432398    2.024307
C        2.058736    2.241971   -2.298933
H        2.453588    2.198627   -3.333573
C        0.944745    3.314194   -2.241623
H        0.525911    3.329788   -1.218402
H        0.111834    3.054749   -2.920709
C        1.494102    4.712548   -2.593795
H        1.839075    4.717506   -3.647754
H        0.682855    5.460403   -2.525533
C        2.665333    5.102616   -1.673277
H        2.290246    5.210707   -0.636737
H        3.076175    6.086298   -1.966738
C        3.769821    4.029844   -1.698917
H        4.581443    4.295424   -0.996599
H        4.226256    3.999636   -2.709510
C        3.213602    2.632950   -1.346471
H        4.032472    1.891979   -1.394017
H        2.822073    2.638533   -0.311129
C        2.868569   -0.618551   -1.929993
H        3.441712   -0.268339   -1.046653
C        3.793171   -0.508669   -3.164062
H        4.076423    0.540862   -3.359695
H        3.251008   -0.866421   -4.060670
C        5.064323   -1.367871   -2.983065
H        5.656525   -0.964367   -2.137380
H        5.704243   -1.284772   -3.880814
C        4.714857   -2.841199   -2.704037
H        4.226258   -3.273406   -3.600348
H        5.634671   -3.430294   -2.534187
C        3.762486   -2.967867   -1.500394
H        4.293729   -2.650979   -0.580292
H        3.473034   -4.023736   -1.346489
C        2.498872   -2.099069   -1.676147
H        1.916291   -2.487386   -2.536015
H        1.842367   -2.179390   -0.793052
C       -0.292436   -1.371368    3.430504
H        0.256940   -0.548450    3.934014
C       -1.196153   -2.046191    4.491960
H       -1.954147   -1.343962    4.874756
H       -1.749937   -2.883760    4.024944
C       -0.360232   -2.593903    5.670577
H        0.114137   -1.743882    6.200626
H       -1.026401   -3.086215    6.402917
C        0.731898   -3.568452    5.194587
H        0.252604   -4.477009    4.778085
H        1.348844   -3.902926    6.048582
C        1.613490   -2.922670    4.110058
H        2.186654   -2.084221    4.555054
H        2.358862   -3.648042    3.735224
C        0.765655   -2.389232    2.936442
H        0.261140   -3.241538    2.443583
H        1.414016   -1.938572    2.167069
C       -2.035555    1.063136    2.893236
H       -2.390792    1.633537    2.010451
C        0.419576    0.001349   -3.516557
H        0.687716   -1.073121   -3.592119
C        0.894321    0.697486   -4.815532
H        1.991260    0.651067   -4.922126
H        0.626272    1.770938   -4.774626
C        0.228964    0.066975   -6.059312
H        0.572482    0.590730   -6.970533
H        0.566365   -0.984676   -6.156224
C       -1.306540    0.101186   -5.961947
H       -1.648254    1.155287   -5.985762
H       -1.759640   -0.395750   -6.839382
C       -1.789514   -0.556262   -4.656392
H       -1.553533   -1.639553   -4.685058
H       -2.888607   -0.477405   -4.568000
C       -1.120373    0.073694   -3.417209
H       -1.438103    1.130551   -3.331787
H       -1.458326   -0.431385   -2.497332
C       -3.259755    0.849839    3.813557
H       -4.029421    0.224129    3.327793
H       -2.953897    0.320192    4.735633
C       -3.872893    2.210537    4.215534
H       -4.258915    2.714744    3.307143
H       -4.743106    2.048523    4.878403
C       -2.833803    3.118394    4.900235
H       -2.535075    2.661139    5.865286
H       -3.282792    4.098707    5.144571
C       -1.584128    3.301130    4.018788
H       -1.856915    3.871454    3.108865
H       -0.822941    3.903360    4.548001
C       -0.975940    1.947159    3.594057
H       -0.605236    1.426287    4.500635
H       -0.112995    2.109765    2.921483
C       -2.692437   -1.549337    1.601598
H       -3.219819   -1.705197    2.564623
C       -2.284829   -2.932752    1.046030
H       -1.692148   -2.783872    0.122886
H       -1.630040   -3.463379    1.758449
C       -3.519709   -3.809770    0.744116
H       -4.041134   -4.043007    1.694516
H       -3.193083   -4.778060    0.321904
C       -4.502612   -3.108659   -0.210145
H       -4.021236   -2.981815   -1.200244
H       -5.397500   -3.737061   -0.372821
C       -4.903642   -1.726498    0.335241
H       -5.569139   -1.206151   -0.377629
H       -5.484994   -1.856338    1.270474
C       -3.663136   -0.853733    0.619035
H       -3.979509    0.132522    1.001745
H       -3.127305   -0.664367   -0.329221
H       -0.445282   -1.036154   -0.531332
N       -1.376424    1.347825   -0.472765
N       -2.227807    2.050231   -0.776984
O        1.316264    1.856452    1.224239
C        1.929565    0.709814    1.429895
H        1.877449    0.274491    2.453201
H        1.433990   -0.535657    0.741110
H        2.944718    0.586912    0.983310

113
Int-s6-4
Ru        0.051918    0.340082    0.148427
P        1.323731    0.505180   -1.885144
P       -1.208993   -0.412636    2.043057
C        2.120948    2.188596   -2.298488
H        2.531855    2.094942   -3.323815
C        1.056392    3.311070   -2.298845
H        0.631747    3.388800   -1.281344
H        0.219991    3.062473   -2.977517
C        1.674098    4.665381   -2.707353
H        2.024575    4.606867   -3.757917
H        0.899215    5.453425   -2.678801
C        2.857847    5.042142   -1.797178
H        2.482101    5.219762   -0.770503
H        3.318328    5.988900   -2.135055
C        3.908299    3.916463   -1.759260
H        4.726386    4.176412   -1.062330
H        4.370863    3.812929   -2.762156
C        3.277962    2.569249   -1.344043
H        4.057977    1.786620   -1.329590
H        2.868930    2.655822   -0.321007
C        2.819488   -0.695013   -1.911134
H        3.340410   -0.420425   -0.970212
C        3.827371   -0.547418   -3.075033
H        4.145674    0.501557   -3.204868
H        3.341484   -0.853169   -4.021556
C        5.065346   -1.443972   -2.849352
H        5.602037   -1.097861   -1.943330
H        5.770297   -1.329644   -3.693436
C        4.668058   -2.921221   -2.675103
H        4.242833   -3.295838   -3.627919
H        5.560825   -3.538979   -2.466697
C        3.622669   -3.087808   -1.556605
H        4.086364   -2.836136   -0.581782
H        3.298125   -4.142376   -1.485927
C        2.396433   -2.176589   -1.778332
H        1.878596   -2.497598   -2.704847
H        1.675348   -2.292174   -0.951627
C       -0.285118   -1.324517    3.464038
H        0.135980   -0.478356    4.046675
C       -1.178158   -2.153089    4.421911
H       -2.040651   -1.566775    4.777425
H       -1.592927   -3.022444    3.875986
C       -0.368200   -2.669775    5.631627
H       -0.021012   -1.804336    6.230907
H       -1.024694   -3.264931    6.293029
C        0.847431   -3.502157    5.186925
H        0.491560   -4.430155    4.696046
H        1.440476   -3.819090    6.064325
C        1.724041   -2.712526    4.197764
H        2.180900   -1.849688    4.723484
H        2.561552   -3.338595    3.838679
C        0.906982   -2.193423    2.995692
H        0.529158   -3.056625    2.413993
H        1.552934   -1.625053    2.307519
C       -2.102940    1.037237    2.925795
H       -2.586860    1.538826    2.062786
C        0.377743    0.035105   -3.496862
H        0.529217   -1.063422   -3.539418
C        0.927596    0.640761   -4.811407
H        2.014553    0.480431   -4.907442
H        0.770885    1.736815   -4.803015
C        0.206210    0.049130   -6.042801
H        0.609007    0.505974   -6.965680
H        0.427956   -1.035176   -6.106888
C       -1.316884    0.253213   -5.959145
H       -1.541262    1.337217   -6.015696
H       -1.817613   -0.216503   -6.825595
C       -1.875689   -0.309993   -4.639826
H       -1.760010   -1.412890   -4.637127
H       -2.959972   -0.108677   -4.562254
C       -1.147036    0.274677   -3.411764
H       -1.350517    1.361730   -3.352841
H       -1.543287   -0.170438   -2.484115
C       -3.212209    0.734246    3.959185
H       -3.952059    0.016302    3.561781
H       -2.766544    0.270269    4.859692
C       -3.925890    2.036107    4.388201
H       -4.440842    2.473315    3.509434
H       -4.712625    1.805584    5.130369
C       -2.928592    3.062110    4.958386
H       -2.501119    2.664328    5.901025
H       -3.451194    3.999682    5.223169
C       -1.787379    3.342057    3.963284
H       -2.197057    3.856784    3.071568
H       -1.047187    4.032037    4.408387
C       -1.083314    2.044897    3.509095
H       -0.578151    1.590620    4.386096
H       -0.306219    2.279934    2.758974
C       -2.651608   -1.582003    1.611591
H       -3.152941   -1.803458    2.575091
C       -2.178178   -2.918792    0.996223
H       -1.621005   -2.702639    0.064840
H       -1.470689   -3.432337    1.670922
C       -3.368263   -3.852477    0.687659
H       -3.860827   -4.144337    1.637215
H       -2.998883   -4.787403    0.227257
C       -4.401072   -3.171847   -0.228664
H       -3.940919   -2.985754   -1.219560
H       -5.263868   -3.840746   -0.402770
C       -4.869332   -1.833067    0.369640
H       -5.572030   -1.326150   -0.316889
H       -5.430957   -2.028414    1.305433
C       -3.677678   -0.901126    0.676090
H       -4.048716    0.041959    1.115393
H       -3.170313   -0.631468   -0.269684
H       -0.668426   -0.876531   -0.595621
N       -1.389010    1.615728   -0.375847
N       -2.243481    2.317144   -0.641921
O        1.100037    2.078637    1.057209
C        1.699439    0.980196    1.425073
H        1.564290    0.622192    2.467131
H        0.920406   -0.986979    0.396427
H        2.686923    0.729247    0.982450

113
Int-s6-4a
Ru       -0.208349    0.003680    0.320028
P        0.868896    0.059530   -1.825562
P       -1.765918   -0.737359    1.982097
C        1.200262    1.765464   -2.605142
H        1.672696    1.573358   -3.589302
C       -0.116841    2.540698   -2.847787
H       -0.644470    2.674328   -1.886442
H       -0.795255    1.957028   -3.495649
C        0.151230    3.921289   -3.484258
H        0.577494    3.780994   -4.498263
H       -0.804119    4.461075   -3.617606
C        1.127657    4.754841   -2.634553
H        0.656200    4.985549   -1.659240
H        1.333871    5.724177   -3.124225
C        2.440292    3.987419   -2.393762
H        3.119710    4.573614   -1.748354
H        2.965669    3.850340   -3.360522
C        2.184108    2.604563   -1.755955
H        3.144888    2.072778   -1.633714
H        1.766751    2.741747   -0.741360
C        2.631088   -0.701261   -1.713243
H        3.078532   -0.089827   -0.901824
C        3.551781   -0.582466   -2.949790
H        3.585779    0.453438   -3.331084
H        3.153467   -1.212654   -3.767688
C        4.982235   -1.062903   -2.616582
H        5.419214   -0.394126   -1.848317
H        5.624604   -0.973490   -3.511947
C        4.981908   -2.511092   -2.093953
H        4.656083   -3.189009   -2.908396
H        6.006448   -2.821708   -1.819228
C        4.030645   -2.668706   -0.893419
H        4.426142   -2.093539   -0.032907
H        3.988638   -3.724602   -0.569593
C        2.607308   -2.167339   -1.218643
H        2.170923   -2.813077   -2.007306
H        1.952362   -2.266513   -0.336510
C       -1.154635   -2.114748    3.163368
H       -0.491579   -1.549038    3.847955
C       -2.244077   -2.819470    4.008237
H       -2.888686   -2.090892    4.527173
H       -2.906536   -3.407579    3.343096
C       -1.609532   -3.773645    5.045243
H       -1.020973   -3.176755    5.770059
H       -2.406292   -4.275763    5.625076
C       -0.689688   -4.810574    4.376576
H       -1.302567   -5.484191    3.743917
H       -0.211076   -5.449013    5.141910
C        0.373255   -4.120559    3.502553
H        1.059877   -3.535300    4.144553
H        0.993996   -4.874585    2.984069
C       -0.262819   -3.171417    2.466784
H       -0.866238   -3.764109    1.752452
H        0.522906   -2.668194    1.884633
C       -2.357258    0.695322    3.120836
H       -2.564877    1.483308    2.367579
C        0.036259   -0.954833   -3.225890
H        0.418945   -1.976504   -3.022789
C        0.441168   -0.568614   -4.670155
H        1.536306   -0.518726   -4.785500
H        0.054244    0.442597   -4.900986
C       -0.143519   -1.564854   -5.696049
H        0.150414   -1.261786   -6.717892
H        0.302149   -2.565258   -5.525009
C       -1.675070   -1.663132   -5.580728
H       -2.123616   -0.691263   -5.868728
H       -2.068170   -2.413120   -6.291247
C       -2.096271   -2.008058   -4.140744
H       -1.750222   -3.032439   -3.895486
H       -3.198414   -2.021582   -4.053427
C       -1.503268   -1.019317   -3.115717
H       -1.930406   -0.011675   -3.288428
H       -1.787885   -1.302995   -2.090171
C       -3.646338    0.505431    3.956810
H       -4.478696    0.123730    3.340901
H       -3.469794   -0.243527    4.751471
C       -4.065279    1.834023    4.625298
H       -4.316347    2.572769    3.837956
H       -4.986885    1.679759    5.216492
C       -2.940815    2.396102    5.513590
H       -2.774060    1.706751    6.365627
H       -3.241885    3.366191    5.949695
C       -1.631147    2.546497    4.718588
H       -1.758078    3.330115    3.945938
H       -0.813998    2.887532    5.380258
C       -1.223753    1.227117    4.027835
H       -0.981829    0.471185    4.800423
H       -0.302598    1.385163    3.444650
C       -3.423255   -1.387859    1.299370
H       -4.003604   -1.664300    2.202821
C       -3.268325   -2.656596    0.431424
H       -2.626117   -2.420686   -0.437275
H       -2.748192   -3.450838    0.993534
C       -4.636990   -3.182329   -0.052281
H       -5.226297   -3.522610    0.823124
H       -4.489006   -4.071225   -0.692772
C       -5.432538   -2.100920   -0.804844
H       -4.898837   -1.841417   -1.740964
H       -6.423838   -2.487923   -1.104368
C       -5.585485   -0.834087    0.055631
H       -6.114874   -0.043634   -0.507546
H       -6.216220   -1.066369    0.937500
C       -4.215997   -0.304428    0.531124
H       -4.362064    0.596219    1.153545
H       -3.620120    0.017420   -0.344332
H       -0.241994   -1.591028   -0.021903
N       -0.361444    1.927135    0.658191
N       -0.505230    3.039745    0.879091
O        1.697357   -0.717157    2.893615
C        1.381722    0.084554    2.005299
H        1.460552   -0.310142    0.859880
H        1.583480    1.175845    2.139799
H       -1.596112    0.097788   -0.469281

113
TS-s6-4
Ru       -0.423393   -0.070260    0.195125
P        0.740438    0.122259   -1.890289
P       -1.800516   -0.824719    2.013939
C        1.429867    1.818393   -2.430126
H        2.056274    1.616988   -3.322614
C        0.334640    2.830999   -2.839814
H       -0.354124    2.997747   -1.991327
H       -0.275556    2.428037   -3.665670
C        0.951428    4.178743   -3.274770
H        1.544475    4.023677   -4.198735
H        0.145020    4.888230   -3.535963
C        1.861209    4.772900   -2.184724
H        1.248303    5.032733   -1.299208
H        2.320786    5.714246   -2.537600
C        2.948655    3.765968   -1.768902
H        3.567466    4.177984   -0.951041
H        3.632561    3.590840   -2.623850
C        2.331180    2.422543   -1.326594
H        3.133767    1.718436   -1.041692
H        1.724773    2.584921   -0.416445
C        2.328970   -0.972065   -1.845850
H        2.672770   -0.796723   -0.805368
C        3.522169   -0.627825   -2.770008
H        3.794987    0.438642   -2.695509
H        3.254420   -0.810859   -3.827780
C        4.751659   -1.494334   -2.414077
H        5.086380   -1.240007   -1.388504
H        5.591661   -1.244712   -3.088170
C        4.431043   -2.998432   -2.485865
H        4.209598   -3.272664   -3.536945
H        5.312238   -3.594413   -2.185855
C        3.217204   -3.350197   -1.606229
H        3.478043   -3.194811   -0.540540
H        2.958821   -4.419762   -1.713711
C        1.992761   -2.478325   -1.957291
H        1.680003   -2.710153   -2.994779
H        1.143739   -2.732367   -1.298236
C       -0.954816   -1.872762    3.379192
H       -0.398657   -1.091925    3.934128
C       -1.914570   -2.590734    4.358966
H       -2.669064   -1.895470    4.762803
H       -2.472361   -3.381262    3.819376
C       -1.139017   -3.240175    5.526963
H       -0.659545   -2.442503    6.128458
H       -1.845722   -3.759718    6.200450
C       -0.058902   -4.212682    5.021338
H       -0.548896   -5.072848    4.521915
H        0.513721   -4.627865    5.870962
C        0.882689   -3.515777    4.022771
H        1.457119   -2.727166    4.547485
H        1.624177   -4.233461    3.625566
C        0.103823   -2.872557    2.856315
H       -0.384747   -3.671137    2.264706
H        0.803794   -2.360185    2.178106
C       -2.597434    0.640262    2.969513
H       -2.861742    1.315351    2.130360
C       -0.217748   -0.544582   -3.412594
H       -0.245391   -1.630408   -3.186092
C        0.488811   -0.360190   -4.776599
H        1.529970   -0.721412   -4.736494
H        0.538961    0.717893   -5.025123
C       -0.264294   -1.099788   -5.905180
H        0.247768   -0.927744   -6.869941
H       -0.215641   -2.190757   -5.714743
C       -1.738446   -0.666675   -5.989010
H       -1.788932    0.397224   -6.296231
H       -2.265192   -1.244150   -6.770729
C       -2.437241   -0.833016   -4.627173
H       -2.485368   -1.910861   -4.371464
H       -3.482493   -0.477377   -4.682849
C       -1.690149   -0.080055   -3.506742
H       -1.733476    1.005552   -3.716635
H       -2.189522   -0.228748   -2.535408
C       -3.892858    0.405411    3.783886
H       -4.655707   -0.132982    3.195770
H       -3.674183   -0.221327    4.668906
C       -4.472717    1.753716    4.269557
H       -4.769743    2.356262    3.387791
H       -5.395480    1.575053    4.852179
C       -3.450382    2.544488    5.106966
H       -3.251718    1.993405    6.048215
H       -3.870350    3.524078    5.400541
C       -2.126096    2.730376    4.342636
H       -2.292605    3.393259    3.470649
H       -1.379379    3.235762    4.982037
C       -1.562139    1.381476    3.848961
H       -1.320976    0.753777    4.729747
H       -0.611906    1.525913    3.309417
C       -3.325297   -1.843759    1.489631
H       -3.858902   -2.059544    2.437303
C       -2.960709   -3.193389    0.830745
H       -2.376135   -2.996253   -0.088615
H       -2.310850   -3.790002    1.494199
C       -4.222956   -4.009845    0.477721
H       -4.746301   -4.293066    1.413237
H       -3.929657   -4.955648   -0.014209
C       -5.186969   -3.211875   -0.418427
H       -4.705294   -3.030838   -1.399882
H       -6.102071   -3.798585   -0.619855
C       -5.543019   -1.859228    0.224505
H       -6.193202   -1.270326   -0.448374
H       -6.128563   -2.037204    1.149219
C       -4.276452   -1.046552    0.566937
H       -4.562715   -0.083869    1.026940
H       -3.732524   -0.793095   -0.362084
H       -0.848516   -1.473190   -0.459960
N       -0.740115    1.866619    0.547514
N       -0.976147    2.965581    0.721865
O        1.420694    0.340850    2.594155
C        1.358474    0.226083    1.371796
H        0.554315   -1.311635    0.531354
H        2.332884    0.349011    0.808958
H       -1.836085    0.118626   -0.632241

113
Int-s6-5
Ru       -0.194378    0.234688   -0.056855
P        1.188508    0.456423   -2.028144
P       -1.392422   -0.517992    1.892907
C        2.135558    2.075995   -2.391415
H        2.804586    1.830847   -3.241680
C        1.240343    3.260188   -2.825167
H        0.522901    3.497763   -2.018464
H        0.644855    2.996180   -3.715055
C        2.089217    4.511309   -3.145016
H        2.721149    4.300709   -4.031636
H        1.423020    5.347174   -3.427147
C        2.992034    4.914105   -1.965545
H        2.359517    5.237906   -1.115828
H        3.619882    5.781333   -2.240933
C        3.868858    3.731416   -1.516503
H        4.472410    4.010202   -0.633877
H        4.586202    3.477776   -2.323558
C        3.006516    2.496151   -1.183088
H        3.653193    1.665436   -0.847486
H        2.349475    2.733942   -0.328563
C        2.612794   -0.837253   -1.938533
H        2.853442   -0.795297   -0.855646
C        3.927489   -0.571232   -2.710929
H        4.322633    0.436057   -2.497592
H        3.748428   -0.614606   -3.802163
C        4.997464   -1.623986   -2.341744
H        5.256723   -1.511609   -1.270049
H        5.925012   -1.427094   -2.910234
C        4.502262   -3.058985   -2.596729
H        4.353710   -3.204244   -3.685769
H        5.268694   -3.791943   -2.284887
C        3.173080   -3.323595   -1.866156
H        3.343422   -3.298959   -0.771645
H        2.795917   -4.335597   -2.103122
C        2.107049   -2.269301   -2.231938
H        1.870697   -2.365780   -3.310488
H        1.176038   -2.462296   -1.669632
C       -0.338680   -1.348758    3.260787
H        0.126849   -0.464595    3.742307
C       -1.130624   -2.125549    4.340329
H       -1.959358   -1.521015    4.743712
H       -1.588879   -3.024883    3.883533
C       -0.207104   -2.572694    5.495430
H        0.182376   -1.673980    6.013748
H       -0.793037   -3.137246    6.244216
C        0.973378   -3.416951    4.983938
H        0.586386   -4.372740    4.576588
H        1.647732   -3.682022    5.818779
C        1.745825   -2.672558    3.879379
H        2.233915   -1.776933    4.312706
H        2.556967   -3.308932    3.480029
C        0.816152   -2.230348    2.729536
H        0.403236   -3.129796    2.232778
H        1.388337   -1.689774    1.959465
C       -2.311434    0.908481    2.791322
H       -2.768574    1.433184    1.926754
C        0.273880    0.026902   -3.659958
H        0.032923   -1.044119   -3.493927
C        1.115402    0.125978   -4.954074
H        2.068981   -0.417436   -4.846567
H        1.375852    1.185302   -5.144952
C        0.343258   -0.433230   -6.170273
H        0.955809   -0.323491   -7.084118
H        0.187882   -1.521346   -6.026454
C       -1.022473    0.253259   -6.349779
H       -0.863565    1.316989   -6.617566
H       -1.574423   -0.202811   -7.191843
C       -1.852604    0.179234   -5.054852
H       -2.111110   -0.878443   -4.844984
H       -2.809873    0.718198   -5.178091
C       -1.076708    0.760723   -3.854037
H       -0.899006    1.836168   -4.037325
H       -1.689034    0.702150   -2.939618
C       -3.453558    0.574591    3.781509
H       -4.172907   -0.147562    3.357309
H       -3.033549    0.106066    4.691634
C       -4.197312    1.864281    4.197457
H       -4.681805    2.305684    3.303373
H       -5.010877    1.615105    4.903908
C       -3.237310    2.895370    4.819934
H       -2.852438    2.494957    5.779530
H       -3.781237    3.826148    5.065178
C       -2.050936    3.190747    3.883571
H       -2.415891    3.716014    2.978887
H       -1.333759    3.874709    4.372683
C       -1.323408    1.899582    3.452419
H       -0.883268    1.423442    4.351885
H       -0.480368    2.134758    2.780875
C       -2.805855   -1.757110    1.551982
H       -3.212204   -2.005804    2.553043
C       -2.311119   -3.069345    0.900433
H       -1.844652   -2.838288   -0.076393
H       -1.520301   -3.533155    1.514952
C       -3.466785   -4.073413    0.700786
H       -3.848381   -4.389841    1.692350
H       -3.086968   -4.986526    0.206603
C       -4.621833   -3.460751   -0.111711
H       -4.271728   -3.251736   -1.142569
H       -5.454725   -4.181636   -0.203455
C       -5.112139   -2.150230    0.530185
H       -5.909563   -1.692200   -0.083270
H       -5.564642   -2.373454    1.517205
C       -3.955628   -1.144505    0.716695
H       -4.336648   -0.219772    1.184071
H       -3.571875   -0.853513   -0.279357
H       -1.234088   -0.756545   -1.133377
N       -0.875071    2.098872   -0.008876
N       -1.278158    3.162553    0.031147
O        1.517972    1.720682    1.849368
C        1.388013    0.747078    1.090910
H        0.421345   -1.271843   -0.007499
H        2.286214    0.052788    1.029354
H       -1.744017   -0.098331   -0.989496

111
Int-s6-6
Ru        0.152423    0.293664    0.135093
P        1.428339    0.368587   -1.889359
P       -1.300479   -0.408040    1.907832
C        1.892917    2.055685   -2.638576
H        2.484331    1.845145   -3.552828
C        0.655699    2.888117   -3.051326
H        0.007493    3.045472   -2.170957
H        0.051022    2.343360   -3.797878
C        1.069291    4.259545   -3.628423
H        1.630825    4.104430   -4.572028
H        0.165238    4.838252   -3.892550
C        1.946139    5.048685   -2.639529
H        1.349311    5.293099   -1.739174
H        2.257404    6.011448   -3.084838
C        3.178453    4.226123   -2.222493
H        3.778890    4.777950   -1.476627
H        3.832734    4.076375   -3.105376
C        2.776548    2.851770   -1.646584
H        3.686674    2.281197   -1.387961
H        2.222630    2.992774   -0.699952
C        3.136533   -0.488131   -1.713017
H        3.537530    0.016054   -0.809759
C        4.166185   -0.290225   -2.850135
H        4.288255    0.777196   -3.102502
H        3.811101   -0.796778   -3.768145
C        5.537202   -0.885071   -2.456198
H        5.939320   -0.319833   -1.591890
H        6.256490   -0.744864   -3.284014
C        5.426169   -2.374689   -2.083676
H        5.137259   -2.953497   -2.984054
H        6.408951   -2.765286   -1.762210
C        4.371759   -2.593751   -0.983049
H        4.718817   -2.119749   -0.043312
H        4.256837   -3.671869   -0.767006
C        3.006195   -1.990888   -1.375136
H        2.619406   -2.534185   -2.260937
H        2.265722   -2.135564   -0.569116
C       -0.629772   -1.690003    3.163189
H       -0.079028   -1.041192    3.875301
C       -1.701361   -2.472358    3.962167
H       -2.442107   -1.792577    4.414388
H       -2.261432   -3.134946    3.273940
C       -1.051342   -3.338908    5.063763
H       -0.566376   -2.674689    5.806707
H       -1.834292   -3.898541    5.608151
C       -0.002105   -4.303390    4.482618
H       -0.509880   -5.042951    3.831292
H        0.482244   -4.879047    5.292489
C        1.049935   -3.540869    3.656592
H        1.639492   -2.886935    4.330164
H        1.767496   -4.246610    3.199139
C        0.397447   -2.675192    2.558694
H       -0.105702   -3.333255    1.824102
H        1.166218   -2.123724    1.994397
C       -1.915023    1.046866    2.988913
H       -2.214298    1.777919    2.210422
C        0.527042   -0.592276   -3.269696
H        0.744095   -1.645046   -2.995882
C        0.997699   -0.363816   -4.724059
H        2.083999   -0.531826   -4.819033
H        0.817306    0.689268   -5.013444
C        0.240431   -1.286785   -5.704735
H        0.573678   -1.087063   -6.739736
H        0.505081   -2.341020   -5.487627
C       -1.285031   -1.113193   -5.586908
H       -1.561223   -0.089697   -5.910550
H       -1.805496   -1.809102   -6.269879
C       -1.757338   -1.330017   -4.136383
H       -1.580027   -2.385843   -3.849394
H       -2.846957   -1.160077   -4.056212
C       -1.005302   -0.407975   -3.154891
H       -1.275481    0.644762   -3.364476
H       -1.321120   -0.613982   -2.112718
C       -3.135808    0.829425    3.912128
H       -3.979898    0.368530    3.368156
H       -2.866130    0.135530    4.731004
C       -3.589017    2.168246    4.536911
H       -3.936191    2.844225    3.730059
H       -4.458018    1.997253    5.199120
C       -2.442816    2.845214    5.311451
H       -2.178796    2.217734    6.186703
H       -2.775400    3.819544    5.714175
C       -1.198525    3.024579    4.422164
H       -1.422361    3.750977    3.616470
H       -0.363824    3.453041    5.006102
C       -0.752227    1.693002    3.780811
H       -0.427557    1.002376    4.585471
H        0.123361    1.860216    3.131229
C       -2.921266   -1.151819    1.238638
H       -3.536339   -1.409880    2.123899
C       -2.689237   -2.441099    0.417709
H       -2.008546   -2.213488   -0.425101
H       -2.172857   -3.202897    1.027800
C       -4.017759   -3.015630   -0.118172
H       -4.645684   -3.340394    0.735853
H       -3.817404   -3.921028   -0.720084
C       -4.793022   -1.976784   -0.948806
H       -4.215491   -1.739986   -1.864770
H       -5.759062   -2.394715   -1.286369
C       -5.018714   -0.683365   -0.145156
H       -5.530078    0.075433   -0.765405
H       -5.693731   -0.897286    0.707766
C       -3.692392   -0.108463    0.394817
H       -3.895114    0.802805    0.984797
H       -3.054420    0.208293   -0.455165
N       -0.336238    2.176010    0.305102
N       -0.731542    3.248564    0.374394
O        2.142833    1.451084    1.900138
C        1.719790    0.499422    1.242195
H        0.358863   -1.330621   -0.087505
H        2.321090   -0.460004    1.231981

111
TS-s6-5
Ru        0.313140    0.335369    0.285410
P        1.402790    0.381679   -1.869316
P       -1.262458   -0.419357    1.946724
C        1.934827    2.063877   -2.586715
H        2.553849    1.825072   -3.475527
C        0.758769    2.952510   -3.056634
H        0.086834    3.162527   -2.206027
H        0.153927    2.430180   -3.817915
C        1.272780    4.287274   -3.640088
H        1.860786    4.082303   -4.557781
H        0.414013    4.910256   -3.950234
C        2.154323    5.046685   -2.632096
H        1.536869    5.345404   -1.762313
H        2.538425    5.980147   -3.082834
C        3.318667    4.164944   -2.146166
H        3.916199    4.696679   -1.383559
H        4.001740    3.960485   -2.995567
C        2.810551    2.828636   -1.565070
H        3.669011    2.213176   -1.240351
H        2.213075    3.024269   -0.655721
C        3.076641   -0.563372   -1.747853
H        3.465171   -0.181601   -0.781636
C        4.158295   -0.285116   -2.818865
H        4.338821    0.797007   -2.936540
H        3.821233   -0.660358   -3.803921
C        5.485623   -0.985295   -2.448348
H        5.877208   -0.540189   -1.511934
H        6.241902   -0.785686   -3.229629
C        5.298610   -2.500539   -2.251991
H        5.020108   -2.961163   -3.221135
H        6.251421   -2.969057   -1.944764
C        4.195110   -2.792568   -1.218830
H        4.525024   -2.442282   -0.220455
H        4.026664   -3.881558   -1.129791
C        2.872196   -2.088287   -1.587317
H        2.500543   -2.510546   -2.542437
H        2.099283   -2.290528   -0.825357
C       -0.590155   -1.655627    3.249592
H       -0.104921   -0.974300    3.979263
C       -1.659204   -2.482613    4.006207
H       -2.454198   -1.836624    4.413338
H       -2.150564   -3.179825    3.300372
C       -1.021236   -3.304070    5.148448
H       -0.602568   -2.609623    5.904038
H       -1.801854   -3.893666    5.663656
C        0.096721   -4.224977    4.628156
H       -0.346262   -4.994127    3.964076
H        0.569865   -4.768718    5.466152
C        1.149341   -3.423076    3.841182
H        1.677758   -2.736584    4.532920
H        1.918104   -4.099193    3.424075
C        0.509515   -2.597607    2.705426
H        0.072755   -3.282257    1.952823
H        1.282134   -2.016504    2.175190
C       -1.951252    1.038631    2.978475
H       -2.292067    1.728229    2.180064
C        0.435329   -0.506014   -3.254465
H        0.549700   -1.568143   -2.955030
C        0.976689   -0.346638   -4.693771
H        2.045939   -0.614289   -4.746002
H        0.902301    0.712822   -5.005579
C        0.177681   -1.217949   -5.689101
H        0.563134   -1.062817   -6.713659
H        0.346113   -2.286912   -5.449039
C       -1.330965   -0.917575   -5.627638
H       -1.510692    0.119305   -5.975733
H       -1.882914   -1.580544   -6.318763
C       -1.865711   -1.068267   -4.190948
H       -1.784431   -2.130009   -3.882115
H       -2.940009   -0.810004   -4.150590
C       -1.077851   -0.190953   -3.197051
H       -1.252931    0.874735   -3.438057
H       -1.440347   -0.341042   -2.163841
C       -3.156585    0.770543    3.909106
H       -3.971009    0.247658    3.376550
H       -2.843850    0.112358    4.742233
C       -3.690062    2.092084    4.506449
H       -4.077866    2.729097    3.686709
H       -4.546637    1.881823    5.173362
C       -2.586721    2.851809    5.265560
H       -2.283641    2.258852    6.152098
H       -2.976072    3.812381    5.649715
C       -1.357482    3.088189    4.369083
H       -1.628010    3.782445    3.549469
H       -0.549195    3.578692    4.941322
C       -0.832314    1.772956    3.753917
H       -0.456825    1.122223    4.569621
H        0.024307    1.982815    3.093249
C       -2.845354   -1.228234    1.261322
H       -3.451862   -1.500732    2.148078
C       -2.555724   -2.515112    0.457454
H       -1.880822   -2.262940   -0.382845
H       -2.010927   -3.249197    1.077624
C       -3.855041   -3.150495   -0.081127
H       -4.478634   -3.491016    0.770054
H       -3.610995   -4.053835   -0.670057
C       -4.661540   -2.153330   -0.932354
H       -4.082949   -1.903381   -1.843806
H       -5.606441   -2.613218   -1.275491
C       -4.947092   -0.862196   -0.144592
H       -5.481600   -0.130832   -0.778084
H       -5.623004   -1.095243    0.702842
C       -3.651128   -0.226297    0.401526
H       -3.901742    0.679432    0.981298
H       -3.014544    0.109133   -0.440333
N       -0.610618    1.990002    0.104432
N       -1.223182    2.958150   -0.008365
O        2.424787    1.687347    1.985377
C        1.736494    0.929967    1.344303
H        0.196487   -1.291081   -0.159138
H        1.954023   -0.262503    1.177579

111
Int-s6-7
Ru        0.027744    0.376410    0.096067
P        1.294656    0.400542   -1.942196
P       -1.306360   -0.429186    1.910866
C        2.405668    1.917454   -2.256699
H        2.789948    1.806849   -3.289874
C        1.577957    3.221830   -2.183238
H        1.149569    3.313442   -1.167158
H        0.720547    3.182025   -2.879473
C        2.445506    4.460322   -2.490497
H        2.792064    4.412751   -3.542636
H        1.832753    5.376252   -2.403419
C        3.666955    4.537238   -1.556464
H        3.320038    4.702204   -0.517266
H        4.300010    5.404591   -1.819178
C        4.488605    3.236206   -1.613044
H        5.335033    3.282609   -0.903703
H        4.930911    3.127382   -2.624065
C        3.618692    1.998237   -1.301650
H        4.237924    1.086341   -1.371960
H        3.263700    2.059318   -0.257821
C        2.526453   -1.061784   -2.018058
H        3.089928   -0.918702   -1.073455
C        3.535620   -1.076513   -3.190214
H        4.052361   -0.106215   -3.294537
H        2.993907   -1.253539   -4.139328
C        4.576561   -2.203106   -3.003359
H        5.173656   -1.995760   -2.092905
H        5.286591   -2.201677   -3.850902
C        3.900095   -3.579538   -2.868597
H        3.405604   -3.834458   -3.827526
H        4.656773   -4.364944   -2.688076
C        2.847887   -3.573560   -1.744088
H        3.356292   -3.447392   -0.767352
H        2.324091   -4.546306   -1.701334
C        1.821693   -2.434774   -1.923464
H        1.242508   -2.618545   -2.851121
H        1.100823   -2.429030   -1.089422
C       -0.375609   -1.043059    3.475712
H       -0.209216   -0.095465    4.029214
C       -1.176858   -1.998771    4.395238
H       -2.177925   -1.597795    4.624011
H       -1.335728   -2.961091    3.871202
C       -0.416093   -2.274328    5.711010
H       -0.322374   -1.328020    6.280537
H       -1.005025   -2.963741    6.343894
C        0.986053   -2.849150    5.443530
H        0.884580   -3.852282    4.982658
H        1.531291   -2.994358    6.394125
C        1.783334   -1.934644    4.496178
H        1.992389   -0.972936    5.006109
H        2.766357   -2.382975    4.262183
C        1.017742   -1.650174    3.186698
H        0.898073   -2.593919    2.618882
H        1.603498   -0.977379    2.542492
C       -2.486394    0.924222    2.580640
H       -3.004502    1.241723    1.652846
C        0.294110    0.214467   -3.577009
H        0.229311   -0.889118   -3.676654
C        0.971755    0.769089   -4.853859
H        2.007769    0.404291   -4.954690
H        1.031070    1.872928   -4.787459
C        0.166193    0.395098   -6.118043
H        0.663720    0.811841   -7.013265
H        0.173320   -0.706767   -6.239375
C       -1.288900    0.888355   -6.028918
H       -1.296575    1.996778   -6.027790
H       -1.858837    0.571617   -6.921631
C       -1.965543    0.377192   -4.744020
H       -2.067707   -0.725603   -4.800413
H       -2.990537    0.782427   -4.659265
C       -1.154843    0.742836   -3.483166
H       -1.143229    1.844004   -3.366155
H       -1.640700    0.333271   -2.582503
C       -3.570641    0.506661    3.600833
H       -4.136136   -0.375199    3.250791
H       -3.089239    0.220938    4.555479
C       -4.543075    1.675273    3.876677
H       -5.085684    1.923748    2.942754
H       -5.308276    1.360383    4.610093
C       -3.793283    2.922285    4.379838
H       -3.349769    2.701770    5.371696
H       -4.497756    3.760485    4.531243
C       -2.674202    3.329520    3.403354
H       -3.124919    3.671546    2.450884
H       -2.102999    4.186122    3.805514
C       -1.714373    2.156833    3.107540
H       -1.177487    1.888173    4.039445
H       -0.947327    2.470464    2.380224
C       -2.498269   -1.846560    1.473876
H       -2.998873   -2.118781    2.424311
C       -1.745466   -3.088512    0.944546
H       -1.184919   -2.793585    0.037606
H       -0.995510   -3.433499    1.678965
C       -2.715841   -4.240521    0.607994
H       -3.207998   -4.592282    1.537290
H       -2.147664   -5.101505    0.210162
C       -3.792913   -3.794128   -0.397160
H       -3.308691   -3.548577   -1.363173
H       -4.500221   -4.619435   -0.599057
C       -4.545660   -2.555244    0.120046
H       -5.284869   -2.210920   -0.626431
H       -5.121445   -2.831589    1.026483
C       -3.578679   -1.401244    0.461868
H       -4.154908   -0.543382    0.852358
H       -3.072510   -1.054166   -0.459476
N       -1.218450    1.859266   -0.365528
N       -1.961250    2.688503   -0.604883
O        2.010787    1.809564    1.967338
C        1.237800    1.322454    1.216471
H       -0.854469   -0.725293   -0.788654
H        0.890017   -0.952637    0.396516
