34
3a
Ru      5.087100   20.716600    3.172800
Ru      6.460100   21.239400    5.568800
N       4.035200   21.376300    4.753000
C       4.928200   22.335800    5.030700
C       4.225200   23.660700    5.271100
C       2.745700   23.362200    4.907500
C       2.651000   21.822000    5.012400
H       4.342800   23.938100    6.326300
H       4.662900   24.470300    4.680200
H       2.030200   23.872200    5.558100
H       2.540400   23.673100    3.877900
H       2.362700   21.499400    6.020900
H       1.962200   21.363700    4.299200
H       6.574900   20.387600    4.072700
C       3.917400   20.824400    1.295200
C       3.991800   19.473900    1.744300
C       5.385100   19.089400    1.771100
C       6.163400   20.197500    1.310300
C       5.265500   21.284000    1.072000
H       3.017500   21.409200    1.160500
H       3.157100   18.839500    2.011100
H       5.766700   18.119600    2.059300
H       7.239500   20.230400    1.218600
H       5.548600   22.276200    0.746400
C       7.571700   20.405100    7.371300
C       7.227700   21.787100    7.595100
C       7.857100   22.558300    6.572500
C       8.573500   21.644200    5.711800
C       8.439700   20.319100    6.257700
H       7.217200   19.569000    7.960400
H       6.620300   22.164000    8.406400
H       7.826200   23.634000    6.465300
H       9.177600   21.922500    4.859100
H       8.861000   19.413400    5.845100

12
Pyrroline
C      -0.605300   -0.899900   -0.197800
C       0.940600   -0.889700   -0.203600
C       1.228900    0.597000   -0.172400
C      -0.968900    0.551500    0.218200
H      -1.023600   -1.650000    0.477800
H       1.382700   -1.383600   -1.075900
H       1.373800   -1.373700    0.682800
H       2.233000    1.003300   -0.303800
H      -1.784800    0.976700   -0.375500
H      -1.277100    0.620500    1.269700
H      -0.986000   -1.114200   -1.201100
N       0.243300    1.374200    0.046800

46
C_
Ru      4.992800   20.803500    2.914500
Ru      6.694000   21.565900    5.126300
N       5.861900   20.205100    6.493700
C       5.104600   19.182500    6.296500
C       4.640500   18.475400    7.540900
C       5.557400   19.094500    8.619200
C       6.047800   20.398100    7.956300
H       4.728600   17.386600    7.461200
H       3.577100   18.691800    7.719200
H       6.404200   18.429300    8.816100
H       5.046500   19.271500    9.568700
H       7.094200   20.628100    8.162600
H       5.455000   21.271600    8.251000
N       3.893800   21.653400    4.398600
C       4.871700   22.357800    4.956700
C       4.323100   23.712100    5.416300
C       2.943100   23.813500    4.729800
C       2.589000   22.336900    4.450500
H       4.234400   23.692800    6.511900
H       4.996300   24.537900    5.172800
H       2.188600   24.326800    5.333200
H       3.036900   24.355700    3.782100
H       1.990300   21.904200    5.265000
H       2.037300   22.185200    3.518900
H       4.818900   18.913000    5.285200
H       6.349400   20.344600    3.982000
C       4.011300   21.044200    0.959100
C       3.771600   19.732400    1.461100
C       5.052100   19.079300    1.624300
C       6.076200   19.976500    1.174800
C       5.441100   21.205400    0.823700
H       3.264500   21.792300    0.729800
H       2.806700   19.296100    1.682600
H       5.204400   18.066900    1.973700
H       7.139100   19.782500    1.169500
H       5.943200   22.100800    0.481600
C       8.143300   22.922200    6.266000
C       7.845100   23.477900    4.982400
C       8.325400   22.582600    3.976900
C       8.960700   21.475200    4.643500
C       8.832200   21.680300    6.036500
H       7.960600   23.386300    7.225700
H       7.360400   24.427500    4.799300
H       8.279200   22.739800    2.908700
H       9.433100   20.629100    4.164000
H       9.194300   21.007800    6.804300

46
TS(C-D)
Ru      4.987500   20.670600    2.619300
Ru      6.711600   21.767200    4.865200
N       5.556800   20.106100    5.390500
C       4.863400   19.569700    4.426400
C       3.905500   18.500500    4.917500
C       4.382700   18.271400    6.372200
C       5.157200   19.568500    6.700200
H       3.929100   17.595700    4.301400
H       2.879100   18.888800    4.874200
H       5.059600   17.411600    6.413600
H       3.562300   18.082000    7.069600
H       6.041900   19.405100    7.322600
H       4.530200   20.311700    7.211200
N       4.129300   22.155800    3.844600
C       4.934000   22.661000    4.737800
C       4.221700   23.763700    5.511900
C       2.931700   24.022500    4.696200
C       2.779100   22.740800    3.845000
H       4.006900   23.401600    6.526900
H       4.846800   24.654400    5.625000
H       2.054700   24.219100    5.319300
H       3.070600   24.888600    4.040300
H       2.065400   22.029000    4.285500
H       2.439100   22.947800    2.824600
H       5.617600   19.342900    3.379000
H       6.502600   21.284600    3.152600
C       4.230200   21.670800    0.723500
C       3.363800   20.557200    1.042700
C       4.155100   19.380400    0.984100
C       5.501500   19.753800    0.618900
C       5.522600   21.167800    0.431700
H       3.941500   22.712600    0.693500
H       2.305200   20.609100    1.254700
H       3.805700   18.370900    1.156800
H       6.329100   19.077800    0.456200
H       6.389300   21.760500    0.173500
C       7.801800   23.406400    5.871700
C       8.380800   23.241400    4.572800
C       9.002800   21.940300    4.546800
C       8.798000   21.315400    5.793000
C       8.024900   22.211400    6.623800
H       7.292200   24.290800    6.230500
H       8.421200   23.983400    3.788000
H       9.519300   21.507400    3.700200
H       9.133700   20.324400    6.068900
H       7.751300   22.047500    7.657500

46
D_
Ru      5.055300   20.525600    3.099900
Ru      6.791600   21.860600    4.920500
C       4.939200   19.705100    4.944200
N       4.108300   22.107100    4.134400
N       5.691100   20.298500    5.824400
C       5.508400   19.797800    7.194700
H       4.948700   20.537500    7.784600
H       6.476800   19.655900    7.685900
C       4.724400   18.476900    7.006600
H       3.983600   18.312900    7.793900
H       5.416700   17.628700    7.022800
C       4.097400   18.620700    5.596700
H       4.103100   17.688500    5.023000
H       3.052000   18.957400    5.637400
C       4.951800   22.699400    4.928000
C       4.264900   23.798000    5.722700
H       4.847600   24.724500    5.741300
H       4.162200   23.471000    6.766900
C       2.893800   23.949900    5.016700
H       2.068300   24.130500    5.710700
H       2.925800   24.790500    4.315700
C       2.735100   22.622500    4.237400
H       2.108600   21.894700    4.772200
H       2.298400   22.758500    3.242400
H       6.675500   20.471400    3.789600
H       6.193200   21.905800    3.265300
C       5.882300   19.466600    1.283300
C       5.254900   20.654600    0.769900
C       3.884700   20.594600    1.116200
C       3.628900   19.362900    1.813600
C       4.877700   18.658100    1.894700
H       3.147800   21.358000    0.901400
H       2.662300   19.000400    2.134600
H       5.031800   17.679100    2.327600
H       6.926500   19.205700    1.177200
H       5.747300   21.457900    0.239900
C       8.661700   22.893000    4.183700
C       9.127800   21.707200    4.850700
C       8.707700   21.785800    6.199200
C       8.010000   23.026800    6.403300
C       8.004400   23.718400    5.144700
H       8.827400   23.141200    3.144200
H       8.874000   21.028600    6.954800
H       7.640800   23.403400    7.347100
H       7.590700   24.699800    4.956600
H       9.675700   20.893300    4.396700

46
TS(D-E)
Ru      4.901500   20.477300    3.134000
Ru      6.852500   21.872600    5.048000
N       5.847200   20.060600    5.762300
C       4.984400   19.569800    4.867700
C       4.189900   18.465600    5.549500
C       4.992500   18.136500    6.831500
C       5.791200   19.431500    7.092300
H       4.040700   17.602400    4.894400
H       3.189900   18.856400    5.784700
H       5.681400   17.306600    6.639500
H       4.362400   17.855900    7.679800
H       6.800000   19.251900    7.479100
H       5.280400   20.103800    7.795100
N       4.102100   22.075900    4.213000
C       4.962500   22.662700    4.976000
C       4.326500   23.833900    5.715600
C       2.953300   24.002300    5.019000
C       2.750700   22.654900    4.288800
H       4.228300   23.575400    6.779400
H       4.942900   24.737400    5.670200
H       2.142200   24.229200    5.716200
H       2.999700   24.818900    4.291100
H       2.096100   21.967500    4.841800
H       2.331700   22.764500    3.283900
H       7.036000   20.250500    5.120000
H       6.490500   21.279700    3.477700
C       3.325400   19.705200    1.732300
C       4.365700   18.734200    1.899800
C       5.579700   19.271100    1.365300
C       5.268800   20.569200    0.814300
C       3.905800   20.830700    1.038100
H       2.280000   19.574400    1.976000
H       4.247600   17.750900    2.336000
H       6.531500   18.763100    1.299200
H       5.974300   21.240000    0.342400
H       3.386000   21.741800    0.770300
C       7.760100   23.590500    6.222000
C       7.943700   23.785600    4.804200
C       8.800500   22.738500    4.331100
C       9.127100   21.895200    5.429500
C       8.464900   22.417000    6.593600
H       7.190900   24.224500    6.887200
H       7.571000   24.610900    4.214000
H       9.135500   22.609800    3.311100
H       9.769700   21.026400    5.396900
H       8.513100   21.996800    7.589700

46
E_
Ru      4.851400   20.363000    2.991800
Ru      6.707800   21.985500    4.500700
N       4.545900   19.167800    5.677600
C       4.203000   19.140300    4.384600
C       3.176700   18.011400    4.269900
C       3.313300   17.190100    5.571900
C       3.889100   18.209700    6.571800
H       3.322500   17.418800    3.364800
H       2.183200   18.472600    4.188000
H       4.027900   16.373200    5.426800
H       2.371500   16.754500    5.915100
H       4.606800   17.772900    7.273700
H       3.101100   18.702600    7.158600
N       3.982300   21.937400    4.065800
C       4.806300   22.543600    4.869700
C       4.065900   23.573400    5.712000
C       2.695000   23.708700    5.000800
C       2.590300   22.410600    4.168500
H       3.961800   23.190800    6.737400
H       4.611700   24.518900    5.784700
H       1.857200   23.833100    5.692700
H       2.704200   24.578700    4.335600
H       1.985500   21.638800    4.665700
H       2.163800   22.561900    3.171400
H       5.195500   19.879500    5.999200
H       6.270100   20.358600    3.966300
C       3.710100   19.828600    1.070200
C       4.807400   18.924100    1.258600
C       6.020300   19.671500    1.196800
C       5.684500   21.047100    0.931200
C       4.269800   21.131800    0.876900
H       2.661700   19.568900    1.015000
H       4.735000   17.853100    1.394900
H       7.020000   19.267700    1.279800
H       6.382600   21.860500    0.795400
H       3.700900   22.041300    0.729000
C       7.800800   23.115100    6.015200
C       8.183600   23.613600    4.737700
C       8.865600   22.547100    4.029400
C       8.888900   21.404100    4.848000
C       8.164600   21.721000    6.062500
H       7.306200   23.670200    6.800700
H       8.046500   24.623300    4.375000
H       9.264400   22.617800    3.025700
H       9.304700   20.439600    4.591300
H       8.041300   21.063200    6.912800

46
TS(E-F)
Ru      7.092900   22.008900    6.179900
Ru      6.950400   19.344600    7.029500
N       6.295800   20.103400    4.039000
C       6.042600   20.483400    5.378000
C       4.492800   20.460800    5.418400
C       4.130300   19.261500    4.522900
C       5.253500   19.242300    3.461500
H       4.120600   21.386600    4.957100
H       4.077900   20.387200    6.421200
H       3.136500   19.348200    4.073200
H       4.155200   18.340700    5.114000
H       4.912700   19.644500    2.498200
H       5.616600   18.220800    3.276600
N       6.057500   21.790500    7.841700
C       6.014700   20.517400    8.279500
C       5.361900   20.467000    9.652400
C       5.427700   21.934300   10.142200
C       5.510800   22.744700    8.832600
H       4.321200   20.124500    9.552600
H       5.861500   19.765000   10.325800
H       4.576400   22.226400   10.763600
H       6.338400   22.088300   10.731300
H       4.521100   23.072100    8.486800
H       6.147900   23.630700    8.897300
H       7.254400   19.877100    3.817400
H       8.065000   20.692700    6.760300
C       7.358400   24.214700    5.645500
C       7.423800   23.404800    4.458100
C       8.591200   22.593600    4.557900
C       9.265300   22.940800    5.780800
C       8.525100   23.947000    6.433100
H       6.605500   24.961100    5.864000
H       6.725400   23.418400    3.632800
H       8.953100   21.898500    3.813100
H      10.177800   22.488200    6.146000
H       8.764900   24.395100    7.388300
C       6.625600   17.164400    6.656100
C       7.059800   17.365200    8.016800
C       8.398600   17.858500    7.964500
C       8.786600   17.937800    6.583300
C       7.718800   17.477900    5.784700
H       5.669800   16.760100    6.349900
H       6.495400   17.129700    8.908500
H       9.024800   18.109900    8.809600
H       9.740500   18.299800    6.222600
H       7.705400   17.422800    4.705100

46
F_
Ru      4.983600   20.862900    2.576300
Ru      6.806000   21.399200    4.777100
N       7.268300   18.744100    5.928800
C       6.385200   19.742900    5.751200
C       5.117200   19.271000    6.459500
C       5.530400   18.059200    7.323300
C       6.801300   17.541700    6.628700
H       4.395300   19.001000    5.679900
H       4.662100   20.076200    7.039400
H       4.756600   17.290900    7.396000
H       5.773400   18.385700    8.340000
H       6.581700   16.740800    5.908800
H       7.560500   17.171100    7.325400
N       3.942500   21.295200    4.263800
C       4.910200   21.954200    4.901400
C       4.299800   23.141000    5.654300
C       2.877300   23.270000    5.068100
C       2.603700   21.852600    4.520700
H       4.279000   22.892300    6.725200
H       4.903700   24.046700    5.555300
H       2.129500   23.598300    5.796200
H       2.877800   23.990600    4.242400
H       2.091600   21.225900    5.266100
H       1.998200   21.841500    3.610400
H       8.154700   18.764800    5.443300
H       6.536400   20.460300    3.384000
C       7.871600   23.132400    5.843200
C       7.856700   23.459700    4.449800
C       8.619300   22.472200    3.765900
C       9.153700   21.553100    4.721700
C       8.664400   21.953300    6.002700
H       7.411200   23.699300    6.640700
H       7.354800   24.302500    3.994500
H       8.782200   22.433700    2.697100
H       9.834000   20.738700    4.512900
H       8.884100   21.469900    6.946100
C       3.665800   20.112600    1.008600
C       4.931300   19.413600    0.982000
C       5.961600   20.356500    0.655900
C       5.357900   21.645000    0.578700
C       3.931000   21.492300    0.770000
H       2.698100   19.664600    1.190200
H       5.069100   18.351000    1.130400
H       7.016400   20.139700    0.563800
H       5.871500   22.576600    0.382900
H       3.200800   22.289900    0.734000

46
TS(F-G)
Ru      5.571900   20.948600    2.702600
Ru      6.868800   21.599800    4.969400
N       5.136000   19.280300    5.867700
C       5.655100   20.539500    6.138200
C       5.484200   20.663900    7.655900
C       4.249600   19.796900    7.996200
C       4.193600   18.754400    6.853400
H       5.395700   21.696600    7.997100
H       6.387000   20.245800    8.116900
H       3.340300   20.407000    7.993200
H       4.318400   19.326800    8.980900
H       3.177200   18.651000    6.447400
H       4.511000   17.759100    7.192400
N       4.269300   21.678800    4.113000
C       4.744400   21.872100    5.325600
C       3.908800   22.876500    6.106500
C       3.024100   23.508700    5.006900
C       3.011800   22.432700    3.905300
H       3.297200   22.365800    6.862000
H       4.525900   23.606500    6.637600
H       2.022500   23.773000    5.357500
H       3.496700   24.420200    4.625500
H       2.170900   21.733700    4.017800
H       2.975000   22.837500    2.892400
C       8.018500   22.921700    6.387400
C       7.601500   23.741700    5.287900
C       8.236500   23.286200    4.096900
C       8.976500   22.117200    4.437600
C       8.868300   21.898600    5.859900
H       7.757600   23.069100    7.426400
H       6.935900   24.592900    5.356000
H       8.127000   23.713200    3.111000
H       9.552300   21.511000    3.751300
H       9.382200   21.132700    6.424200
H       5.147100   18.942100    4.915600
H       6.717200   20.240700    3.863200
C       5.335400   19.529500    1.059000
C       6.645000   20.125600    0.948800
C       6.473600   21.525100    0.782500
C       5.054400   21.802400    0.738000
C       4.358000   20.566100    0.879500
H       5.126600   18.475800    1.184300
H       7.588200   19.603300    1.028100
H       7.264000   22.257000    0.686700
H       4.607700   22.777100    0.592200
H       3.284700   20.430300    0.881700

46
G_
Ru     -0.857900   -0.393600   -1.627600
Ru      0.884700    0.118700    0.931500
N      -0.272000   -1.716300    1.223600
C      -0.759600   -0.701800    2.077800
C      -0.769800   -1.180800    3.507700
C       0.256500   -2.335400    3.470600
C       0.148800   -2.879800    2.032200
H      -1.768500   -1.560900    3.767400
H      -0.513400   -0.400000    4.227500
H       0.055700   -3.107600    4.217500
H       1.260500   -1.941000    3.648200
H      -0.625000   -3.654100    1.957600
H       1.085400   -3.293800    1.653000
N      -1.131600    0.722300    0.130200
C      -1.215800    0.497600    1.501000
C      -1.756900    1.688900    2.254900
C      -1.415800    2.846800    1.301800
C      -1.460100    2.165500   -0.076200
H      -2.845200    1.582100    2.367500
H      -1.327100    1.794300    3.254200
H      -2.112400    3.686200    1.378100
H      -0.408500    3.216700    1.516800
H      -2.469900    2.207800   -0.501100
H      -0.773100    2.596700   -0.804900
H      -0.798900   -1.880900    0.328700
H      -1.446200   -1.787800   -0.949000
C      -1.943400   -0.643500   -3.466900
C      -0.671200   -1.296700   -3.615900
C       0.337700   -0.294900   -3.473200
C      -0.286300    0.996500   -3.347200
C      -1.692400    0.768500   -3.293000
H      -2.915900   -1.111800   -3.528300
H      -0.504200   -2.352000   -3.776700
H       1.404300   -0.477800   -3.509200
H       0.220400    1.949900   -3.285400
H      -2.457500    1.526500   -3.179900
C       2.364800    1.583300    1.696800
C       2.264600    1.691200    0.272400
C       2.703800    0.454300   -0.315300
C       3.024800   -0.427900    0.760900
C       2.833300    0.262500    2.002700
H       2.145500    2.364500    2.412100
H       1.936800    2.565100   -0.275000
H       2.764000    0.230000   -1.369100
H       3.357800   -1.452200    0.653600
H       3.038600   -0.131000    2.989000

46
TS(G-5a)
Ru     -0.839300   -0.460700   -1.558500
Ru      0.785600    0.306300    0.723800
N      -0.165400   -1.682100    0.855300
C      -0.681400   -0.874900    1.833700
C      -0.515400   -1.437000    3.230400
C       0.652300   -2.425600    3.023800
C       0.533000   -2.795800    1.525000
H      -1.433300   -1.967000    3.522100
H      -0.318400   -0.674100    3.988200
H       0.595900   -3.297400    3.682100
H       1.601900   -1.917600    3.216200
H      -0.076500   -3.704200    1.399600
H       1.498600   -2.990200    1.050800
N      -1.273300    0.704100    0.074500
C      -1.261700    0.357600    1.439400
C      -1.907600    1.423300    2.287800
C      -1.765200    2.675200    1.398900
C      -1.788600    2.090900   -0.026000
H      -2.968500    1.182000    2.450200
H      -1.438600    1.529900    3.269400
H      -2.558100    3.410500    1.561900
H      -0.803600    3.158100    1.595400
H      -2.815900    2.037600   -0.410900
H      -1.193000    2.662200   -0.741300
H      -1.731300   -2.100500   -0.696300
H      -2.320300   -1.698500   -1.003200
C      -1.364100    0.707800   -3.280800
C      -1.760400   -0.642800   -3.554200
C      -0.577900   -1.462500   -3.528600
C       0.540500   -0.631400   -3.248200
C       0.065600    0.726500   -3.082700
H      -2.022300    1.566700   -3.262800
H      -2.767200   -0.985400   -3.753700
H      -0.549000   -2.534800   -3.668700
H       1.564700   -0.964900   -3.154800
H       0.681300    1.602000   -2.927500
C       2.107200    1.909400    1.528700
C       2.082900    1.986500    0.098100
C       2.661100    0.784900   -0.434800
C       2.984600   -0.054400    0.673100
C       2.664800    0.638500    1.886400
H       1.789400    2.683000    2.214700
H       1.728100    2.827500   -0.483400
H       2.814400    0.554300   -1.478200
H       3.412300   -1.046400    0.607000
H       2.837500    0.276100    2.890800

44
5a-m
Ru      5.129900   20.657400    3.212700
Ru      6.676400   21.642600    5.365800
N       5.483100   19.781900    5.049100
N       4.619000   22.080900    4.618400
C       5.073200   20.434300    6.214500
C       5.151500   19.545300    7.426400
H       4.165500   19.102300    7.628300
H       5.472400   20.068400    8.330900
C       6.149600   18.462900    6.952900
H       5.977100   17.490300    7.421700
H       7.171000   18.778500    7.186600
C       5.942500   18.429700    5.423400
H       6.841700   18.164100    4.864200
H       5.151400   17.719600    5.147200
C       4.584800   21.733500    5.971100
C       3.932300   22.793000    6.818000
H       4.402500   22.919600    7.796600
H       2.875600   22.538700    6.985000
C       4.057300   24.037500    5.908200
H       3.249800   24.758800    6.060100
H       5.008000   24.542100    6.105800
C       4.060600   23.440900    4.484300
H       3.038600   23.345600    4.093400
H       4.641700   24.022100    3.765800
C       8.581600   22.194300    4.353000
C       8.840300   21.213400    5.363700
C       8.486300   21.766200    6.638700
C       7.984600   23.090400    6.416600
C       8.031600   23.344600    5.006300
H       9.245400   20.224600    5.193100
H       8.756700   22.082700    3.293300
H       7.716900   24.257200    4.517100
H       7.650600   23.782800    7.177700
H       8.600800   21.279300    7.597800
C       5.790400   19.341500    1.570400
C       6.143900   20.698500    1.270200
C       4.943900   21.476100    1.172900
C       3.839800   20.605500    1.462100
C       4.362900   19.287600    1.707000
H       7.149300   21.069200    1.119800
H       4.883700   22.528100    0.929300
H       2.793600   20.881000    1.470200
H       3.775300   18.407400    1.931800
H       6.476600   18.512200    1.675600

46
TS(5a-7a)
Ru      5.182900   20.682400    3.344200
Ru      6.915000   22.102000    5.246000
N       5.181000   19.613200    5.075000
C       5.143800   20.300000    6.224500
C       5.244100   19.423000    7.446200
C       5.785800   18.103400    6.849200
C       5.409000   18.187400    5.349800
H       4.247200   19.285800    7.889900
H       5.888200   19.842700    8.223900
H       5.378000   17.214300    7.337400
H       6.874700   18.071000    6.956900
H       4.491900   17.629500    5.120200
H       6.198900   17.803300    4.695900
N       4.817800   22.108900    4.761300
C       4.942700   21.700400    6.108500
C       4.221900   22.643800    7.047200
C       4.026900   23.906300    6.173600
C       4.068200   23.379000    4.720100
H       3.247900   22.219600    7.332300
H       4.770500   22.851100    7.970200
H       3.087700   24.422000    6.393200
H       4.840000   24.612800    6.351900
H       3.056100   23.155300    4.359200
H       4.526100   24.078600    4.015900
H       7.928800   20.021600    5.272800
H       7.629100   20.008800    4.567300
C       3.896900   20.653900    1.586300
C       4.510700   19.356700    1.745600
C       5.924500   19.510600    1.604400
C       6.185700   20.906700    1.388500
C       4.940600   21.606200    1.338200
H       2.834700   20.857700    1.600700
H       3.984200   18.427000    1.916800
H       6.665600   18.725000    1.655900
H       7.164200   21.350500    1.264700
H       4.812100   22.665900    1.165000
C       7.461500   24.160000    5.437800
C       8.137900   23.448200    6.494900
C       9.026500   22.517000    5.882900
C       8.928800   22.660000    4.456300
C       7.971400   23.677100    4.173500
H       6.778500   24.988700    5.566700
H       8.007100   23.601500    7.557500
H       9.661400   21.812700    6.404100
H       9.471600   22.076500    3.725000
H       7.690500   24.034900    3.192700

46
7a-m
Ru      5.151800   20.352700    3.386100
Ru      6.869800   21.662800    5.316100
N       4.190100   19.698200    5.129700
N       4.994900   22.077500    4.493900
C       4.200400   20.534800    6.124900
C       3.611100   19.986900    7.398100
H       2.640100   20.458200    7.605300
H       4.251200   20.183800    8.264400
C       3.477900   18.479400    7.068400
H       2.546400   18.044000    7.439300
H       4.305300   17.927200    7.524100
C       3.590600   18.417900    5.523600
H       4.218100   17.592400    5.175400
H       2.612100   18.314000    5.036000
C       4.764200   21.852900    5.871800
C       4.244300   23.123500    6.537000
H       4.698000   23.323500    7.511500
H       3.157400   23.051400    6.691200
C       4.563400   24.222100    5.495200
H       3.817500   25.022100    5.489800
H       5.535300   24.674700    5.704600
C       4.603200   23.458900    4.155200
H       3.602200   23.414200    3.704700
H       5.284400   23.889100    3.417200
H       6.643200   20.215900    4.393100
H       6.745100   20.409200    6.271600
C       6.239300   19.396900    1.708500
C       5.865600   20.727300    1.310100
C       4.433000   20.788900    1.343700
C       3.931500   19.510600    1.746900
C       5.060300   18.638900    1.959300
H       3.828900   21.651900    1.095400
H       2.888700   19.237600    1.838300
H       5.021400   17.598600    2.251000
H       7.252600   19.030500    1.805600
H       6.537700   21.517800    1.007400
C       8.186900   23.539300    4.730400
C       8.788600   22.336600    4.271700
C       9.066500   21.511900    5.414900
C       8.615800   22.222400    6.580400
C       8.063900   23.467300    6.149500
H       7.849900   24.356700    4.105900
H       9.573700   20.557800    5.403700
H       8.711800   21.891600    7.604900
H       7.654100   24.232600    6.795100
H       9.013200   22.089000    3.243600

43
5c-m
Ru      5.530100   20.117800    3.621700
Ru      6.869300   21.883200    5.378000
N       4.727700   21.335800    5.049800
C       5.083900   21.171200    6.387400
C       4.191800   21.950800    7.316800
C       3.613400   23.021200    6.362900
C       3.626700   22.318500    4.989200
H       3.392200   21.301500    7.703200
H       4.718200   22.376400    8.175100
H       2.614000   23.355600    6.654000
H       4.273900   23.893500    6.345600
H       2.694600   21.763500    4.820100
H       3.771100   22.998400    4.147400
N       6.525900   19.599300    5.406400
C       6.066900   20.170800    6.615300
C       6.555800   19.708400    7.884400
C       7.496400   18.722900    7.927300
C       8.012000   18.192500    6.700900
C       7.535400   18.657200    5.510300
H       6.149500   20.152200    8.787700
H       7.862600   18.348800    8.878300
H       8.771300   17.418100    6.708300
H       7.894400   18.283000    4.559000
C       4.089000   19.463900    2.130800
C       5.059700   18.422100    2.334900
C       6.344100   18.930400    1.942300
C       6.167900   20.289100    1.531200
C       4.772000   20.618200    1.622300
H       3.026200   19.380200    2.315600
H       4.850200   17.423900    2.695600
H       7.279600   18.387300    1.958000
H       6.951800   20.950700    1.187700
H       4.320300   21.561600    1.347300
C       7.601500   23.815100    6.149500
C       7.231000   23.945400    4.767400
C       8.090300   23.103500    3.982500
C       8.952200   22.414800    4.890600
C       8.663800   22.859400    6.226700
H       7.162000   24.351200    6.979700
H       6.457200   24.594200    4.378100
H       8.072800   22.996200    2.908200
H       9.696700   21.677800    4.619900
H       9.166500   22.531600    7.126400

45
TS(5c-7c)
Ru      5.543000   20.094800    3.718700
Ru      6.992500   22.100500    5.196500
N       4.962700   21.328700    5.199700
C       5.535100   21.127500    6.472000
C       4.740300   21.834300    7.550300
C       3.950200   22.888000    6.740900
C       3.824200   22.259400    5.336200
H       4.053300   21.127000    8.038700
H       5.360300   22.282900    8.331400
H       2.973900   23.109000    7.181500
H       4.514700   23.822500    6.695000
H       2.904600   21.665900    5.255200
H       3.822300   22.990800    4.524400
N       6.309200   19.155600    5.413600
C       6.236300   19.876900    6.592600
C       6.810500   19.383700    7.789100
C       7.455500   18.166600    7.789200
C       7.542200   17.442500    6.578400
C       6.969900   17.967500    5.439900
H       6.731200   19.981400    8.691400
H       7.889400   17.769700    8.701700
H       8.041900   16.480800    6.533300
H       7.019400   17.447800    4.489900
H       8.924100   20.360400    5.313000
H       8.559600   20.387700    4.651600
C       4.011700   19.669500    2.216600
C       4.904900   18.543100    2.306700
C       6.210900   18.977000    1.904800
C       6.130900   20.372600    1.608900
C       4.770000   20.801100    1.771800
H       2.949500   19.651300    2.421000
H       4.625600   17.537900    2.594300
H       7.102500   18.366900    1.850700
H       6.956600   20.997400    1.296800
H       4.388700   21.795600    1.585100
C       6.715800   24.208500    4.959100
C       7.349700   23.714800    3.758000
C       8.617600   23.188400    4.135700
C       8.791100   23.387400    5.553300
C       7.631000   24.035700    6.060800
H       5.758800   24.712000    5.002700
H       6.937100   23.742100    2.759600
H       9.330300   22.713700    3.474700
H       9.655700   23.089800    6.131600
H       7.465400   24.340500    7.085400

45
7c-m
Ru      5.194800   20.355400    3.403700
Ru      6.842400   21.692300    5.320700
N       4.985000   22.066700    4.502600
C       4.775500   21.843500    5.876300
C       4.231200   23.099100    6.538100
C       4.525700   24.195000    5.493900
C       4.568400   23.429500    4.161300
H       3.147800   23.003500    6.694500
H       4.689800   23.307400    7.507400
H       3.769600   24.983700    5.490800
H       5.493300   24.660000    5.695000
H       3.567300   23.360700    3.717500
H       5.239400   23.864600    3.417400
N       4.634000   19.517300    5.241600
C       4.236900   20.515600    6.131500
C       3.802700   20.175400    7.412900
C       3.766100   18.837000    7.804600
C       4.163400   17.838700    6.914800
C       4.596300   18.178800    5.633000
H       3.490100   20.962400    8.114400
H       3.424200   18.568800    8.814800
H       4.134400   16.783700    7.223400
H       4.909200   17.391800    4.931500
H       6.749200   20.452600    6.300000
H       6.661300   20.214700    4.457400
C       3.958100   19.896400    1.663100
C       4.761100   18.747900    1.991900
C       6.129700   19.105100    1.873500
C       6.196400   20.487900    1.467600
C       4.858900   20.961800    1.339100
H       2.879000   19.931800    1.617700
H       4.385400   17.776800    2.284500
H       6.973400   18.454800    2.054400
H       7.096400   21.051200    1.267600
H       4.570600   21.964700    1.052700
C       7.947900   23.480700    6.175500
C       7.977600   23.599400    4.757200
C       8.627200   22.456000    4.221100
C       9.020300   21.618600    5.317900
C       8.598300   22.263600    6.527000
H       7.524900   24.194200    6.869300
H       7.550600   24.411300    4.183200
H       8.806900   22.256300    3.174700
H       9.572200   20.693100    5.246900
H       8.761000   21.900200    7.531100

46
C2
Ru      4.906300   20.340200    3.001200
Ru      6.745300   22.033300    4.444000
N       4.179400   19.072100    4.515500
C       4.505400   19.028700    5.760400
C       3.728900   18.046000    6.594500
C       3.016900   17.202600    5.512500
C       3.081700   18.103800    4.261400
H       3.020600   18.580200    7.244400
H       4.374600   17.457400    7.255000
H       1.993500   16.932200    5.783300
H       3.570600   16.274600    5.338300
H       2.161600   18.678600    4.104700
H       3.287800   17.557700    3.339200
N       4.010100   21.883200    4.099900
C       4.841400   22.521900    4.873400
C       4.095600   23.535700    5.731200
C       2.703300   23.631600    5.056400
C       2.611400   22.328000    4.230100
H       4.029100   23.155000    6.760300
H       4.616900   24.496100    5.785800
H       1.880600   23.736800    5.769400
H       2.671700   24.498900    4.388300
H       2.029800   21.547800    4.742500
H       2.160800   22.468000    3.241500
H       5.278100   19.694900    6.132500
H       6.315700   20.375800    4.025800
C       3.813300   19.781400    1.102900
C       4.938500   18.898000    1.286000
C       6.130500   19.672200    1.263600
C       5.763000   21.055000    1.070900
C       4.338800   21.105100    0.978300
H       2.774500   19.493900    1.014600
H       4.891900   17.822300    1.398200
H       7.137800   19.293200    1.366300
H       6.442400   21.888500    0.967500
H       3.752400   22.005800    0.847300
C       7.840000   23.243600    5.888800
C       8.167500   23.724200    4.588600
C       8.868500   22.666400    3.887000
C       8.959000   21.546100    4.732000
C       8.258700   21.866100    5.960200
H       7.347900   23.799700    6.675200
H       7.983200   24.719100    4.206200
H       9.236900   22.727100    2.871000
H       9.405100   20.592300    4.486700
H       8.181500   21.225000    6.828400
