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

128
TS-s8-5a
Ru       -1.144449   -0.254039    0.764238
P       -1.381555    1.645586   -0.723307
P       -0.866598   -1.815491    2.689853
C       -1.885923   -1.791719   -1.065912
C       -3.222481   -2.197493   -0.550726
C       -4.081839   -2.941400   -1.429279
C       -3.838376   -3.023314   -2.791654
C       -2.715142   -2.331184   -3.331846
C       -1.770746   -1.738056   -2.506140
H       -0.876399   -1.294281   -2.955020
C       -3.793587   -1.521375    0.565815
O       -3.254799   -0.438827    1.041573
C       -5.150919   -1.886032    1.147919
H       -5.359896   -2.967858    1.115153
H       -5.955588   -1.370559    0.592108
H       -5.198877   -1.539328    2.191787
C        0.168328    2.215891   -1.699070
H       -0.150496    3.110008   -2.271590
C        0.631642    1.139689   -2.705529
H        0.920521    0.235496   -2.132980
H       -0.195489    0.839782   -3.373951
C        1.836490    1.613754   -3.545323
H        1.523045    2.467391   -4.179230
C        3.009910    2.049623   -2.649799
H        3.844768    2.432198   -3.265260
H        3.399283    1.165780   -2.105385
C        2.557741    3.110343   -1.630416
H        2.278780    4.037749   -2.170219
H        3.392032    3.379421   -0.957055
C        1.353472    2.625301   -0.795062
H        1.057491    3.416883   -0.085958
H        1.657365    1.758797   -0.178349
C       -1.746307    3.213857    0.315550
H       -0.793648    3.332111    0.869066
C       -2.000804    4.529617   -0.453364
H       -1.221525    4.707627   -1.216514
H       -2.965313    4.464786   -0.992658
C       -2.057385    5.729579    0.519259
H       -1.062913    5.858162    0.991337
H       -2.261100    6.659885   -0.043156
C       -3.116683    5.518723    1.617022
H       -3.110038    6.368485    2.324415
H       -4.122855    5.505627    1.151187
C       -2.887756    4.190632    2.363503
H       -3.683094    4.030789    3.114907
H       -1.931643    4.243819    2.921020
C       -2.835598    2.993030    1.391727
H       -3.824820    2.872962    0.912842
H       -2.635480    2.054613    1.936596
C       -2.080867   -3.298903    2.840681
H       -3.033974   -2.827974    2.529707
C       -1.765532   -4.406197    1.802191
H       -1.645932   -3.961652    0.801944
H       -0.804158   -4.892911    2.056632
C       -2.867562   -5.485603    1.770537
H       -3.806836   -5.029763    1.399472
H       -2.595957   -6.272037    1.042437
C       -3.111714   -6.095879    3.161520
H       -3.932047   -6.836030    3.123357
C       -3.426794   -4.996636    4.190864
H       -4.389037   -4.514812    3.924712
C       -2.320968   -3.918295    4.240405
H       -2.610567   -3.141507    4.966212
H       -1.389755   -4.374864    4.623318
H       -3.564097   -5.432745    5.197680
H       -2.205498   -6.647852    3.483023
C        0.881820   -2.601776    2.680486
C        1.988174   -1.518054    2.674888
C        1.210991   -3.712805    3.708664
H        0.885422   -3.077201    1.677698
C        3.384472   -2.130249    2.437639
H        1.988165   -0.981428    3.643632
H        1.771013   -0.762324    1.902430
C        2.607874   -4.318899    3.446705
H        1.187059   -3.300817    4.733233
H        0.456246   -4.515551    3.676669
C        3.706311   -3.241529    3.452128
H        4.150174   -1.333978    2.476300
H        3.425018   -2.554027    1.413184
H        2.822044   -5.097834    4.201679
H        2.603425   -4.830256    2.462642
H        4.691879   -3.692780    3.235019
H        3.778732   -2.800155    4.466298
C       -1.051002   -0.782425    4.287382
C       -2.519804   -0.305892    4.428583
C       -0.486210   -1.299831    5.631764
H       -0.456960    0.113629    4.027136
C       -2.658039    0.750642    5.543990
H       -3.175049   -1.165192    4.673527
H       -2.875298    0.095761    3.463251
C       -0.647918   -0.231084    6.737538
H       -0.995430   -2.228083    5.947191
H        0.584669   -1.544894    5.528141
C       -2.108856    0.230722    6.885114
H       -3.717877    1.048348    5.647929
H       -2.100804    1.661535    5.249646
H       -0.266758   -0.629244    7.696222
H       -0.016155    0.644171    6.486956
H       -2.187347    1.010479    7.664845
H       -2.729513   -0.621457    7.229225
C       -2.710718    1.544012   -2.101025
C       -4.146146    1.560929   -1.522552
C       -2.612424    2.522297   -3.296991
H       -2.539318    0.522527   -2.493941
C       -5.180277    1.182366   -2.603769
H       -4.379362    2.578505   -1.152698
H       -4.217389    0.881186   -0.657813
C       -3.648642    2.150932   -4.382928
H       -2.797736    3.559109   -2.959776
H       -1.604305    2.513627   -3.746482
C       -5.082699    2.117436   -3.823322
H       -6.199629    1.215149   -2.175715
H       -5.003439    0.136459   -2.922519
H       -3.577904    2.863688   -5.225702
H       -3.395787    1.152550   -4.792302
H       -5.794426    1.806787   -4.610449
H       -5.377704    3.142376   -3.520090
H       -2.571980   -2.292086   -4.418021
H       -4.527610   -3.558814   -3.451193
H        2.152173    0.810864   -4.237390
N       -0.110098    0.918256    1.778147
N        0.491641    1.710351    2.377970
H       -5.007010   -3.365882   -1.021121
O       -0.687232   -2.209535   -0.385919
C        0.435290   -2.666417   -1.177490
H        0.933153   -1.838110   -1.706860
H        1.137890   -3.106494   -0.453164
H        0.096777   -3.425946   -1.904011

128
Int-s8-6a
Ru        0.126994    0.141615   -0.087358
P       -0.104079    2.022262   -1.568361
P        0.444803   -1.567634    1.833251
C       -0.532719   -1.253399   -1.525532
C       -1.884100   -1.738108   -1.055100
C       -2.623048   -2.699535   -1.840071
C       -2.304220   -2.889298   -3.167631
C       -1.286956   -2.059488   -3.761152
C       -0.485152   -1.230429   -3.007658
H        0.306305   -0.662590   -3.509051
C       -2.482243   -0.946312   -0.066825
O       -1.855177    0.102519    0.443311
C       -3.895159   -1.114655    0.449468
H       -4.298129   -2.117686    0.242023
H       -4.568243   -0.374730   -0.020209
H       -3.918646   -0.932217    1.536664
C        1.525427    2.540863   -2.435715
H        1.288442    3.459458   -3.009356
C        2.017597    1.464039   -3.429620
H        2.217004    0.528368   -2.868874
H        1.234719    1.225391   -4.171674
C        3.304920    1.903022   -4.159270
H        3.079898    2.784550   -4.792571
C        4.423205    2.263851   -3.165417
H        5.319721    2.620451   -3.704751
H        4.728918    1.351286   -2.615271
C        3.941519    3.323006   -2.158062
H        3.747419    4.274064   -2.693539
H        4.730663    3.538136   -1.414571
C        2.653702    2.877700   -1.433284
H        2.338231    3.665076   -0.727486
H        2.871151    1.981933   -0.819112
C       -0.517000    3.610404   -0.577882
H        0.399099    3.732599    0.032187
C       -0.700778    4.917554   -1.382391
H        0.119485    5.066189   -2.107661
H       -1.638416    4.864672   -1.967715
C       -0.780225    6.133632   -0.431662
H        0.188657    6.243938    0.095153
H       -0.925746    7.059418   -1.018829
C       -1.907207    5.968393    0.604760
H       -1.916443    6.826917    1.301258
H       -2.884286    5.978619    0.080792
C       -1.762922    4.644335    1.378636
H       -2.609056    4.514325    2.078421
H       -0.844265    4.678614    1.997322
C       -1.681621    3.432662    0.426147
H       -2.637897    3.341251   -0.121352
H       -1.562009    2.496492    0.993987
C       -0.744492   -3.073482    2.005981
H       -1.713983   -2.613655    1.726540
C       -0.457900   -4.182156    0.962642
H       -0.368028   -3.737989   -0.039461
H        0.514160   -4.662189    1.189218
C       -1.556037   -5.265196    0.974227
H       -2.510850   -4.811204    0.642388
H       -1.310804   -6.048212    0.233289
C       -1.742236   -5.880202    2.371686
H       -2.561334   -6.622881    2.366928
C       -2.018422   -4.782457    3.412801
H       -2.994215   -4.306391    3.188590
C       -0.919129   -3.695752    3.414181
H       -1.183953   -2.925189    4.155300
H        0.032966   -4.146591    3.752087
H       -2.108615   -5.217146    4.425674
H       -0.821773   -6.429173    2.655829
C        2.215370   -2.276642    1.731671
C        3.260419   -1.133320    1.733977
C        2.638804   -3.409800    2.697117
H        2.196792   -2.699542    0.708740
C        4.675085   -1.658340    1.410596
H        3.275441   -0.638599    2.725044
H        2.972199   -0.355785    1.003807
C        4.050629   -3.930943    2.346933
H        2.642912   -3.047581    3.740529
H        1.919502   -4.244575    2.658899
C        5.092219   -2.797674    2.358309
H        5.402735   -0.827364    1.459019
H        4.691155   -2.031689    0.366939
H        4.339126   -4.730510    3.054016
H        4.027757   -4.395407    1.340520
H        6.089262   -3.185742    2.080220
H        5.185930   -2.399592    3.388628
C        0.319791   -0.590101    3.478263
C       -1.135576   -0.101114    3.697482
C        0.937242   -1.150922    4.783191
H        0.914296    0.308483    3.233603
C       -1.218522    0.917131    4.853544
H       -1.790326   -0.962210    3.937357
H       -1.526947    0.338877    2.763892
C        0.831188   -0.115020    5.926422
H        0.438433   -2.085143    5.094659
H        2.000835   -1.397737    4.626572
C       -0.618617    0.349480    6.152400
H       -2.270671    1.218881    5.010834
H       -0.666329    1.833961    4.567436
H        1.251983   -0.544628    6.854508
H        1.456729    0.764983    5.675851
H       -0.658646    1.102915    6.960458
H       -1.229983   -0.510487    6.493532
C       -1.347396    1.920862   -3.018124
C       -2.812859    1.889901   -2.523076
C       -1.194207    2.920452   -4.189798
H       -1.139065    0.908342   -3.414914
C       -3.769345    1.514791   -3.674847
H       -3.096062    2.887511   -2.134939
H       -2.917199    1.177019   -1.687927
C       -2.155334    2.548314   -5.342252
H       -1.420400    3.948360   -3.852215
H       -0.158800    2.936654   -4.572917
C       -3.618445    2.477542   -4.867111
H       -4.813434    1.514466   -3.310572
H       -3.547195    0.480546   -4.001738
H       -2.050103    3.278774   -6.165914
H       -1.859131    1.563388   -5.754825
H       -4.277480    2.170263   -5.699882
H       -3.950027    3.490673   -4.561831
H       -1.153956   -2.085302   -4.850622
H       -2.864895   -3.595322   -3.788183
H        3.637635    1.102423   -4.845371
N        0.923801    1.412386    1.138356
N        1.418702    2.230551    1.779211
H       -3.481275   -3.225972   -1.402370
O        0.727791   -2.080376   -1.053393
C        1.581553   -2.703520   -2.033711
H        2.174868   -1.971913   -2.613077
H        2.276511   -3.344030   -1.462343
H        1.000420   -3.325181   -2.736486

128
TS-s8-6a
Ru       -0.008699    0.012528   -0.003558
P       -0.011382   -0.011177    2.397532
P        0.474977    0.016745   -2.554966
C       -2.096284   -0.145819   -0.126215
C       -2.385106   -1.484239   -0.740526
C       -3.744756   -1.899834   -0.985994
C       -4.785385   -1.245937   -0.359987
C       -4.479091   -0.208482    0.587195
C       -3.199476    0.281855    0.750965
H       -3.038853    1.109699    1.450484
C       -1.313675   -2.393603   -0.691153
O       -0.136216   -2.035495   -0.215031
C       -1.408690   -3.859950   -1.056415
H       -2.213490   -4.057501   -1.781704
H       -1.609746   -4.469864   -0.157058
H       -0.448657   -4.199881   -1.477051
C        0.077712    1.724107    3.206542
H        0.151045    1.550931    4.299015
C       -1.200327    2.547250    2.929848
H       -1.299971    2.682444    1.834061
H       -2.101354    2.001502    3.262985
C       -1.152271    3.931259    3.610812
H       -1.143059    3.794173    4.710777
C        0.096324    4.725163    3.187462
H        0.138748    5.692688    3.720311
H        0.026450    4.963450    2.107108
C        1.377089    3.911028    3.443196
H        1.509460    3.773303    4.535205
H        2.265511    4.464568    3.088015
C        1.321396    2.527649    2.760675
H        2.251476    1.974211    2.975823
H        1.288868    2.662049    1.661784
C        1.596927   -0.811625    3.064985
H        2.361922   -0.094157    2.709397
C        1.750971   -0.913914    4.599792
H        1.509823    0.043285    5.096406
H        1.041239   -1.665698    4.994562
C        3.186860   -1.346189    4.973905
H        3.895941   -0.555416    4.657230
H        3.279027   -1.429110    6.072844
C        3.571361   -2.675393    4.297692
H        4.616355   -2.941414    4.541581
H        2.936861   -3.486517    4.708655
C        3.372970   -2.602568    2.771764
H        3.598967   -3.580631    2.308177
H        4.091036   -1.876289    2.342024
C        1.938884   -2.167839    2.402382
H        1.228479   -2.942698    2.745629
H        1.819875   -2.103095    1.309305
C       -0.672152   -0.960186   -3.754219
H       -0.874332   -1.876484   -3.162915
C       -2.037236   -0.258310   -3.966635
H       -2.465351    0.028516   -2.994636
H       -1.887984    0.678081   -4.538661
C       -3.018585   -1.158462   -4.744800
H       -3.258455   -2.046360   -4.126792
H       -3.972285   -0.620495   -4.897353
C       -2.433217   -1.617021   -6.091440
H       -3.135242   -2.293251   -6.613353
C       -1.075110   -2.308790   -5.884236
H       -1.228856   -3.247522   -5.314721
C       -0.080375   -1.411812   -5.112923
H        0.859644   -1.967498   -4.967392
H        0.166107   -0.529766   -5.733194
H       -0.632748   -2.601428   -6.854629
H       -2.296879   -0.735994   -6.750644
C        0.482703    1.827638   -3.166003
C        1.500168    2.674620   -2.361623
C        0.605810    2.114974   -4.682479
H       -0.529545    2.144402   -2.848420
C        1.356855    4.179218   -2.672914
H        2.532181    2.351782   -2.601937
H        1.364566    2.501574   -1.279786
C        0.445407    3.624239   -4.971875
H        1.589240    1.783649   -5.060619
H       -0.153268    1.551631   -5.249891
C        1.464074    4.464856   -4.181642
H        2.121070    4.750369   -2.114288
H        0.370851    4.530520   -2.307667
H        0.548214    3.808175   -6.057305
H       -0.580738    3.940463   -4.695883
H        1.316183    5.541742   -4.382901
H        2.487526    4.217733   -4.528521
C        2.244309   -0.676209   -2.808099
C        2.279705   -2.192868   -2.485836
C        3.038732   -0.349127   -4.096699
H        2.786850   -0.172841   -1.987214
C        3.728560   -2.718444   -2.414390
H        1.737337   -2.757778   -3.269758
H        1.751199   -2.385684   -1.536425
C        4.482126   -0.895885   -4.003642
H        2.547590   -0.776220   -4.988689
H        3.082452    0.742067   -4.251960
C        4.509529   -2.404978   -3.703117
H        3.721723   -3.806860   -2.219029
H        4.241780   -2.246370   -1.553489
H        5.021933   -0.675741   -4.943377
H        5.021023   -0.357791   -3.198359
H        5.552817   -2.761502   -3.621582
H        4.054086   -2.955857   -4.550931
C       -1.477030   -0.831607    3.312698
C       -1.510244   -2.363335    3.098491
C       -1.695977   -0.490938    4.806503
H       -2.340674   -0.427424    2.750039
C       -2.848759   -2.953464    3.590901
H       -0.682833   -2.836103    3.662337
H       -1.352104   -2.602396    2.033406
C       -3.034497   -1.084727    5.302277
H       -0.872943   -0.901276    5.419403
H       -1.698998    0.600220    4.975133
C       -3.107470   -2.605097    5.068460
H       -2.850853   -4.050048    3.448401
H       -3.668785   -2.550748    2.965270
H       -3.171992   -0.850465    6.374313
H       -3.868688   -0.593281    4.763087
H       -4.089160   -2.996310    5.393220
H       -2.345606   -3.105769    5.699645
H       -5.289620    0.201567    1.203455
H       -5.823312   -1.555912   -0.516182
H       -2.072079    4.497252    3.374131
N        1.888557    0.354251    0.161371
N        3.001302    0.570842    0.364291
H       -3.947079   -2.776246   -1.615243
O       -1.829365    1.132242   -1.130200
C       -2.645740    2.309578   -1.006559
H       -2.407244    2.907567   -0.106867
H       -2.438782    2.926745   -1.899923
H       -3.719166    2.049753   -0.982002

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

