36
2a-m
Ru      1.346100    0.019700   -0.003000
Ru     -1.299100    0.021700    0.010700
N       0.058500   -0.740100   -1.476300
C      -0.853300    0.085200   -2.109600
C      -1.680600   -0.720400   -3.108000
C      -1.419400   -2.184100   -2.692400
C      -0.037600   -2.110200   -2.019400
H      -0.533800    1.084500   -2.386500
H      -1.293600   -0.531200   -4.120000
H      -2.741700   -0.457500   -3.120400
H      -1.437300   -2.876900   -3.538100
H      -2.168500   -2.514700   -1.968000
H       0.767800   -2.226000   -2.759200
H       0.116700   -2.846100   -1.228400
H      -0.010500   -0.542700    1.036500
H      -0.090500    1.247800    0.007500
C       3.437300   -0.306800   -0.585300
C       3.150900   -1.061700    0.596800
C       2.796000   -0.126300    1.639500
C       2.852700    1.185800    1.098800
C       3.235900    1.079700   -0.288900
H       3.735200   -0.713500   -1.542600
H       3.219800   -2.135700    0.702700
H       2.523700   -0.383900    2.653800
H       2.626500    2.102700    1.625200
H       3.369900    1.905100   -0.974700
C      -3.539300    0.279500   -0.298500
C      -3.040800    1.288900    0.576500
C      -2.512500    0.635100    1.741200
C      -2.711800   -0.779100    1.570800
C      -3.347200   -0.998400    0.316600
H      -3.990900    0.453400   -1.265900
H      -3.063600    2.354900    0.398900
H      -2.086000    1.122100    2.606500
H      -2.425900   -1.547000    2.276800
H      -3.641900   -1.955300   -0.090900

36
Int-A
Ru     -1.382000    0.788900    0.674900
Ru      0.766000   -0.282000   -0.146900
N       0.012200   -1.272500   -1.840100
C       0.054800   -2.528200   -2.107800
C      -0.569700   -2.933000   -3.415700
C      -0.791200   -1.564600   -4.100700
C      -0.690700   -0.555900   -2.936700
H       0.481600   -3.222900   -1.390500
H      -1.510900   -3.468100   -3.224800
H       0.066800   -3.615500   -3.989300
H      -1.746900   -1.502900   -4.626200
H       0.001300   -1.380100   -4.832700
H      -1.662900   -0.246600   -2.539700
H      -0.136600    0.352000   -3.179400
H      -0.189700    1.127200   -0.646000
H      -0.653900   -0.869900    0.732400
C      -3.514200    1.028800    0.374000
C      -2.899800    2.328400    0.340700
C      -2.274000    2.552200    1.603800
C      -2.521200    1.399300    2.434100
C      -3.299800    0.470200    1.681000
H      -4.070000    0.566800   -0.430600
H      -2.884400    3.001600   -0.505300
H      -1.708800    3.428800    1.888900
H      -2.172000    1.263000    3.448500
H      -3.634900   -0.500700    2.018300
C       2.963900   -0.448000   -0.664700
C       2.630200   -1.476800    0.284800
C       2.173000   -0.825200    1.472400
C       2.235000    0.593200    1.276200
C       2.717300    0.815600   -0.061800
H       3.327100   -0.605000   -1.671800
H       2.745400   -2.543000    0.147100
H       1.836700   -1.320600    2.373000
H       2.000100    1.352300    2.006800
H       2.865600    1.779700   -0.528500

36
Int-A2
Ru      0.693400   -0.092100   -0.296700
Ru     -1.439900    0.381400    0.975700
N      -0.066600   -0.882600   -2.088300
C      -1.282100   -1.155600   -2.414000
C      -1.478200   -1.654600   -3.818300
C      -0.027600   -1.959900   -4.252000
C       0.818500   -1.142000   -3.255200
H      -2.075800   -0.986000   -1.693200
H      -1.944700   -0.870800   -4.433000
H      -2.142900   -2.524000   -3.863500
H       0.175600   -1.693100   -5.291900
H       0.180100   -3.028100   -4.135400
H       1.124200   -0.170300   -3.659200
H       1.717600   -1.661500   -2.920100
H      -0.503000   -1.101600    0.538000
H      -0.578900    1.136700   -0.423200
C       2.831400   -0.849900   -0.359500
C       2.395300   -0.733000    0.991400
C       2.099000    0.646100    1.262400
C       2.337000    1.374600    0.046700
C       2.793700    0.463300   -0.947800
H       3.151400   -1.763600   -0.841500
H       2.303300   -1.547500    1.696900
H       1.802200    1.063300    2.212500
H       2.195700    2.438200   -0.089100
H       3.078400    0.723100   -1.958100
C      -3.599300    0.230500    0.982000
C      -3.238200    1.617600    1.105300
C      -2.485800    1.772600    2.307200
C      -2.393800    0.482300    2.943500
C      -3.095400   -0.462100    2.137200
H      -4.186100   -0.205200    0.184600
H      -3.468900    2.398300    0.393700
H      -2.051600    2.692600    2.673500
H      -1.876800    0.268600    3.869100
H      -3.197800   -1.519300    2.338400

36
Int-B
Ru     -1.404500   -0.004400    0.030300
Ru      1.422700   -0.013900    0.004200
N       0.653400   -0.490900   -1.876200
C      -0.643700   -0.392500   -1.796700
C      -1.284000   -0.586300   -3.160700
C      -0.130000   -1.151700   -4.024600
C       1.141200   -0.749200   -3.239200
H      -1.292200   -1.584600   -0.082300
H      -1.636100    0.390100   -3.522300
H      -2.159500   -1.240300   -3.112800
H      -0.130200   -0.768300   -5.048400
H      -0.205600   -2.242500   -4.080000
H       1.605700    0.162600   -3.639500
H       1.907900   -1.530700   -3.230300
H      -0.119000    1.076200    0.023700
H      -0.168900   -0.656400    0.935300
C      -3.626000    0.082100   -0.295100
C      -3.149000    1.426200   -0.396400
C      -2.635500    1.802200    0.884100
C      -2.806400    0.714400    1.784000
C      -3.399100   -0.357800    1.055500
H      -4.121400   -0.482300   -1.072700
H      -3.197000    2.059800   -1.271100
H      -2.191800    2.758400    1.128100
H      -2.518200    0.697100    2.825700
H      -3.670200   -1.323600    1.459000
C       3.584700    0.121000   -0.252000
C       3.284200   -0.876500    0.726500
C       2.612700   -0.233900    1.834900
C       2.479500    1.146000    1.532300
C       3.049100    1.367400    0.220700
H       4.095900   -0.038900   -1.191600
H       3.528200   -1.928400    0.661300
H       2.251600   -0.729500    2.725500
H       2.004100    1.893600    2.151800
H       3.104700    2.318700   -0.291400

36
TS(2a-A)
Ru     -1.210800   -0.036500   -0.245900
Ru      1.351300   -0.034300   -0.031000
N      -0.355400   -1.134200   -1.857000
C      -0.049000   -2.387400   -1.921200
C       0.287400   -2.894000   -3.295800
C      -0.203400   -1.735700   -4.194000
C      -0.289200   -0.539800   -3.222700
H      -0.010000   -2.980300   -1.013700
H      -0.189800   -3.854900   -3.515300
H       1.372300   -3.057200   -3.375800
H      -1.193600   -1.969700   -4.597300
H       0.460900   -1.541000   -5.039100
H      -1.164500    0.094700   -3.372700
H       0.594200    0.104800   -3.254100
H       0.094800    1.175100   -0.350300
H      -0.018500   -0.774700    0.848300
C      -3.361500   -0.251400   -0.875100
C      -3.041800    1.136100   -0.781300
C      -2.651100    1.393700    0.583100
C      -2.736100    0.167700    1.308100
C      -3.181900   -0.863300    0.403600
H      -3.666400   -0.766400   -1.778100
H      -3.110100    1.866700   -1.575200
H      -2.352600    2.351300    0.986900
H      -2.511500    0.034200    2.357400
H      -3.376300   -1.896400    0.655400
C       3.422800   -0.012000   -0.825800
C       3.318100   -1.051800    0.164200
C       2.932500   -0.442500    1.395500
C       2.796100    0.976200    1.172500
C       3.130700    1.236700   -0.205200
H       3.685700   -0.155100   -1.865900
H       3.496400   -2.106200    0.001900
H       2.759700   -0.953900    2.332400
H       2.539100    1.715800    1.918100
H       3.129900    2.204300   -0.687400

36
TS(A-A)
Ru      1.195700   -0.053800   -0.254400
Ru     -1.361000    0.009200   -0.028700
N       0.434900   -1.189400   -1.873200
C       0.222600   -2.459800   -1.946600
C      -0.026000   -2.988900   -3.332400
C      -0.249500   -1.685900   -4.133900
C       0.392600   -0.604300   -3.242300
H       0.238600   -3.063200   -1.045000
H       0.850100   -3.553500   -3.683700
H      -0.876000   -3.678900   -3.367600
H       0.186600   -1.718900   -5.135000
H      -1.321600   -1.495300   -4.242700
H       1.425300   -0.376300   -3.530800
H      -0.158900    0.335300   -3.207800
H      -0.085000    1.169500   -0.457900
H      -0.005000   -0.779500    0.833400
C       3.375600   -0.248900   -0.816200
C       3.037200    1.133900   -0.735500
C       2.602000    1.389900    0.616300
C       2.676300    0.165400    1.344100
C       3.161100   -0.862400    0.456100
H       3.713100   -0.761300   -1.709100
H       3.121600    1.863300   -1.528800
H       2.282400    2.344900    1.009400
H       2.418900    0.030200    2.385600
H       3.361800   -1.892200    0.716400
C      -3.412500    0.054500   -0.857000
C      -3.332800   -0.991100    0.130100
C      -2.971200   -0.391500    1.372600
C      -2.817900    1.026800    1.158500
C      -3.124300    1.297600   -0.222900
H      -3.655000   -0.081700   -1.902800
H      -3.509400   -2.044000   -0.043100
H      -2.818300   -0.909200    2.309500
H      -2.566200    1.760300    1.911900
H      -3.104100    2.267700   -0.699400

36
TS(A-A2)
Ru     -1.396500    0.670300    0.733500
Ru      0.785200   -0.268700   -0.150000
N       0.014200   -1.160500   -1.893900
C       0.015900   -2.404700   -2.211400
C      -0.617600   -2.735300   -3.535700
C      -0.783000   -1.334000   -4.168200
C      -0.655100   -0.376100   -2.964600
H       0.415100   -3.142300   -1.521000
H      -1.579600   -3.240100   -3.367600
H      -0.005500   -3.419800   -4.132800
H      -1.731600   -1.216600   -4.697100
H       0.021700   -1.150900   -4.887000
H      -1.618600   -0.049200   -2.560700
H      -0.067300    0.520300   -3.167200
H      -0.194600    1.149200   -0.539900
H      -0.596000   -0.955300    0.718700
C      -3.522300    0.962500    0.408000
C      -2.908700    2.250500    0.576900
C      -2.312700    2.285900    1.873800
C      -2.585200    1.029400    2.526600
C      -3.341300    0.220200    1.625700
H      -4.055000    0.621800   -0.469500
H      -2.869800    3.037600   -0.163200
H      -1.753700    3.110100    2.295500
H      -2.265200    0.749200    3.520700
H      -3.686600   -0.787400    1.810900
C       2.908500   -1.059000   -0.425900
C       2.459300   -1.397000    0.879300
C       2.172100   -0.161000    1.568500
C       2.450000    0.914700    0.672800
C       2.913100    0.363900   -0.573500
H       3.169200   -1.769000   -1.201100
H       2.372400   -2.392900    1.290400
H       1.831200   -0.066500    2.589100
H       2.337500    1.966300    0.896400
H       3.244200    0.920700   -1.438400

36
TS(A-B)
Ru     -1.553800   -0.148500    0.319200
Ru      1.115300   -0.069000   -0.133600
N       0.223400   -1.079100   -1.786000
C      -1.060900   -1.210700   -1.672600
C      -1.774200   -1.427200   -2.986300
C      -0.591800   -1.748100   -3.932600
C       0.619800   -1.125000   -3.203400
H      -1.492000   -1.620600   -0.652600
H      -2.290400   -0.499900   -3.269400
H      -2.531900   -2.215500   -2.937700
H      -0.728900   -1.346500   -4.939500
H      -0.463400   -2.831900   -4.018900
H       0.825100   -0.099400   -3.537300
H       1.545400   -1.697900   -3.312100
H      -0.370900    0.970000   -0.253700
H      -0.135000   -0.921400    0.942200
C      -3.764500    0.413200    0.226500
C      -3.001400    1.509700    0.705100
C      -2.337100    1.103400    1.919000
C      -2.741200   -0.253700    2.191900
C      -3.613800   -0.677700    1.153100
H      -4.367900    0.403500   -0.671300
H      -2.917800    2.477700    0.230300
H      -1.723000    1.726800    2.553000
H      -2.431600   -0.847400    3.041100
H      -4.086800   -1.647300    1.075200
C       3.280200   -0.489800   -0.338300
C       2.904600   -0.493600    1.039700
C       2.430400    0.824000    1.392600
C       2.474600    1.613500    0.204500
C       3.002400    0.816000   -0.868000
H       3.687800   -1.329300   -0.885400
H       2.980400   -1.338500    1.711100
H       2.106900    1.149500    2.370700
H       2.156500    2.644400    0.120100
H       3.188800    1.153000   -1.878500

36
TS(B-B)
Ru     -1.397500    0.179600    0.031800
Ru      1.463200    0.034200    0.004800
N       0.667500   -0.211600   -1.898100
C      -0.633700   -0.157000   -1.795800
C      -1.286000   -0.423200   -3.144200
C      -0.110000   -0.312000   -4.144000
C       1.138800   -0.522200   -3.255800
H      -0.707400   -1.261700    0.144200
H      -2.105900    0.270900   -3.349900
H      -1.721100   -1.432100   -3.122900
H      -0.089400    0.689500   -4.586000
H      -0.169900   -1.033900   -4.962900
H       1.976500    0.127000   -3.530200
H       1.501300   -1.559200   -3.289300
H      -0.578800    1.512300   -0.308100
H      -0.082000    0.284100    1.039000
C      -3.570700   -0.462300   -0.187600
C      -3.493300    0.951100   -0.394100
C      -3.076500    1.548300    0.840600
C      -2.915600    0.517100    1.808400
C      -3.201400   -0.723400    1.171900
H      -3.892900   -1.199200   -0.910100
H      -3.747100    1.481700   -1.301300
H      -2.930000    2.605800    1.013400
H      -2.609500    0.650000    2.836700
H      -3.164400   -1.697400    1.640500
C       3.451000   -0.811200    0.040700
C       2.812900   -1.009800    1.321500
C       2.559300    0.268700    1.911000
C       2.956900    1.260200    0.958900
C       3.541400    0.598100   -0.183800
H       3.792700   -1.593000   -0.624000
H       2.580500   -1.968700    1.765700
H       2.090400    0.451200    2.867200
H       2.852500    2.330500    1.079100
H       3.964000    1.087200   -1.050900
