69
[(N2S2 singly deprotonated)RuH(PPh3)(CO)], 4a-A (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, benzene)
Ru     -0.480700   -0.715800    0.555900
H      -0.386500    0.322500    1.771300
P       1.662600    0.010200    0.079900
O       0.537800   -2.744900    2.510200
C       0.167300   -1.960200    1.743700
C       2.820700    0.228500    1.498500
C       4.198400    0.276400    1.275900
H       4.594900    0.126400    0.274900
C       5.072700    0.518200    2.324200
H       6.141900    0.551400    2.136800
C       4.582900    0.715000    3.609300
H       5.268600    0.901600    4.430600
C       3.216300    0.667100    3.840300
H       2.826600    0.815400    4.843000
C       2.339400    0.424000    2.790400
H       1.269100    0.388300    2.972500
C       1.696500    1.662500   -0.720200
C       2.108900    2.796600   -0.023900
H       2.498000    2.707700    0.987200
C       2.024300    4.052500   -0.613800
H       2.348600    4.928800   -0.059900
C       1.531800    4.184800   -1.903200
H       1.467200    5.166100   -2.364100
C       1.116300    3.057900   -2.603100
H       0.719600    3.154500   -3.609400
C       1.188700    1.805900   -2.014000
H       0.837400    0.934500   -2.562900
C       2.669300   -1.066100   -1.026500
C       3.395400   -0.593200   -2.116900
H       3.368500    0.460900   -2.376400
C       4.170700   -1.462400   -2.874900
H       4.728800   -1.081100   -3.725100
C       4.236200   -2.807800   -2.545500
H       4.843000   -3.485500   -3.138700
C       3.523300   -3.285600   -1.452900
H       3.572500   -4.337100   -1.186300
C       2.742100   -2.421500   -0.702300
H       2.186300   -2.806600    0.149200
S      -0.755700   -2.243100   -1.371000
S      -3.027800    2.382500    1.908200
N      -2.641200   -1.197200    0.864800
N      -1.442000    0.720100   -0.860000
C      -2.187400   -3.119700   -0.561500
H      -2.689800   -3.747800   -1.301700
H      -1.717200   -3.770000    0.187800
C      -3.141400   -2.176000    0.075900
C      -4.501600   -2.309200   -0.152800
H      -4.854900   -3.094600   -0.811900
C      -5.383300   -1.434700    0.460500
H      -6.451900   -1.511200    0.285100
C      -4.874800   -0.473300    1.306700
H      -5.525800    0.225800    1.822200
C      -3.498500   -0.379600    1.501600
C      -2.989900    0.637300    2.471600
H      -1.986900    0.383700    2.814500
H      -3.658800    0.655900    3.339300
C      -1.745800    0.209400   -2.110900
C      -2.345100    1.066300   -3.088300
H      -2.556600    0.649000   -4.068300
C      -2.648300    2.357300   -2.789500
H      -3.104400    3.001800   -3.536600
C      -2.376100    2.845300   -1.502400
H      -2.630700    3.859300   -1.214000
C      -1.793200    2.000800   -0.582300
C      -1.572500    2.541700    0.793700
H      -1.430300    3.625900    0.742300
H      -0.703000    2.105100    1.285000
C      -1.456900   -1.103100   -2.470400
H      -1.666400   -1.448800   -3.477300
69
[(N2S2 singly deprotonated)RuH(PPh3)(CO)], 4a-B (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, benzene)
Ru     -0.506500   -0.667800    0.430300
H      -0.374500    0.411400    1.612500
P       1.699100   -0.015000    0.128900
O       0.244000   -2.776300    2.410900
C      -0.027200   -1.951400    1.648900
C       2.807200   -0.059400    1.602300
C       4.193800   -0.098600    1.447600
H       4.631800   -0.161300    0.455000
C       5.026600   -0.061400    2.556100
H       6.103600   -0.096800    2.421300
C       4.485400    0.017500    3.832700
H       5.138300    0.042800    4.700200
C       3.108500    0.058100    3.996000
H       2.678100    0.116100    4.991200
C       2.273700    0.018700    2.887100
H       1.196100    0.054800    3.017500
C       1.812400    1.749900   -0.391300
C       2.152000    2.744300    0.524700
H       2.460900    2.476200    1.531800
C       2.094700    4.085600    0.165800
H       2.362300    4.846900    0.892700
C       1.700300    4.451000   -1.112600
H       1.656500    5.499400   -1.392100
C       1.366400    3.467600   -2.036200
H       1.059500    3.742300   -3.041500
C       1.418000    2.129700   -1.676800
H       1.147700    1.376300   -2.412000
C       2.707300   -0.930500   -1.110700
C       3.541200   -0.322500   -2.047700
H       3.622900    0.760200   -2.085900
C       4.283600   -1.095500   -2.932000
H       4.927400   -0.610800   -3.660300
C       4.209600   -2.480200   -2.880500
H       4.790600   -3.082600   -3.572600
C       3.393800   -3.094200   -1.938500
H       3.336200   -4.177200   -1.888200
C       2.644700   -2.323900   -1.062100
H       2.003000   -2.810000   -0.330700
S      -0.824500   -2.254600   -1.436800
S      -3.134800    2.340700    1.745100
N      -2.670800   -1.041500    0.699700
N      -1.326100    0.781800   -1.083200
C      -3.228500   -1.978500   -0.152400
C      -4.598200   -2.355900    0.028200
H      -5.004900   -3.117100   -0.630600
C      -5.359100   -1.774500    0.990800
H      -6.397600   -2.066800    1.122600
C      -4.791700   -0.782100    1.807100
H      -5.376400   -0.264500    2.559700
C      -3.467600   -0.448400    1.624000
C      -2.925200    0.659600    2.466600
H      -1.876400    0.516600    2.725600
H      -3.503700    0.728800    3.392800
C      -0.762600   -0.933900   -2.736500
H       0.311200   -0.754200   -2.892900
H      -1.174200   -1.336600   -3.666000
C      -1.467200    0.319700   -2.346900
C      -2.212500    0.998600   -3.298400
H      -2.307900    0.581500   -4.295100
C      -2.823100    2.194500   -2.959600
H      -3.416500    2.739600   -3.687200
C      -2.656700    2.677500   -1.680100
H      -3.112800    3.611500   -1.367200
C      -1.900700    1.955200   -0.759400
C      -1.712200    2.540500    0.601800
H      -1.619700    3.627900    0.507200
H      -0.810100    2.160100    1.080200
C      -2.505600   -2.578100   -1.175700
H      -2.961800   -3.351200   -1.784900
69
[(N2S2 singly deprotonated)RuH(PPh3)(CO)], 4a-C (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, benzene)
Ru     -0.405200    0.183600   -0.768100
H      -0.269100   -1.392000   -0.911100
P       1.757100   -0.080100   -0.003200
O       0.506600    0.421400   -3.605900
C       0.171300    0.314400   -2.503300
C       2.938800   -0.938800   -1.122300
C       4.308700   -0.686400   -1.044500
H       4.687400    0.071700   -0.363900
C       5.200100   -1.402200   -1.830700
H       6.263900   -1.194400   -1.763800
C       4.733700   -2.380700   -2.698500
H       5.432200   -2.939700   -3.314200
C       3.372900   -2.640600   -2.778800
H       3.001700   -3.404400   -3.455300
C       2.479400   -1.922300   -1.996400
H       1.414800   -2.131700   -2.055600
C       1.860900   -1.082600    1.532700
C       2.418400   -2.359500    1.528700
H       2.877100   -2.756200    0.627400
C       2.383300   -3.145300    2.674200
H       2.812800   -4.142400    2.653000
C       1.797700   -2.663100    3.833900
H       1.763500   -3.281700    4.725600
C       1.246900   -1.387600    3.849700
H       0.779700   -1.005400    4.752200
C       1.272600   -0.606200    2.706500
H       0.815100    0.378300    2.726300
C       2.672300    1.470500    0.384900
C       3.352900    1.695300    1.579400
H       3.368600    0.931100    2.351200
C       4.026300    2.893600    1.788000
H       4.550700    3.058800    2.724700
C       4.036700    3.869900    0.802900
H       4.564600    4.804500    0.967600
C       3.374200    3.646300   -0.398500
H       3.387000    4.402200   -1.177900
C       2.693600    2.456500   -0.603700
H       2.179000    2.286100   -1.547400
S      -0.741500    2.619600   -0.417100
S      -2.856900   -3.168100    0.113100
N      -2.611200    0.214500   -1.270700
N      -1.391700    0.144200    1.272400
C      -2.466400    2.691000   -0.996800
H      -3.021300    3.392100   -0.363800
H      -2.383600    3.161000   -1.985400
C      -3.237700    1.405100   -1.141700
C      -4.616000    1.534900   -1.206100
H      -5.064600    2.515600   -1.085100
C      -5.395100    0.412600   -1.432300
H      -6.476300    0.489500   -1.491000
C      -4.764400   -0.800500   -1.571800
H      -5.330200   -1.713100   -1.728200
C      -3.373100   -0.890800   -1.478100
C      -2.783100   -2.247200   -1.552600
H      -1.742900   -2.231700   -1.877500
H      -3.373200   -2.875100   -2.227400
C      -0.926700    2.520400    1.406500
H       0.113700    2.455200    1.752100
H      -1.353700    3.456200    1.778000
C      -1.749100    1.341200    1.799800
C      -2.873000    1.533500    2.566300
H      -3.105200    2.517100    2.960700
C      -3.732200    0.432400    2.766800
H      -4.647900    0.551100    3.340000
C      -3.401300   -0.776700    2.239600
H      -4.032100   -1.648100    2.383100
C      -2.172500   -0.962100    1.534600
C      -1.762700   -2.230300    1.089500
H      -0.723300   -2.307900    0.782400
69
[(N2S2 singly deprotonated)RuH(PPh3)(CO)], 4a-D (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, benzene)
Ru      0.383300   -0.615900   -0.778900
H       0.297600    0.671800   -1.690300
P      -1.692500    0.058000   -0.013000
O      -0.833300   -1.990100   -3.137100
C      -0.378300   -1.472400   -2.208700
C      -2.875900    0.761300   -1.237000
C      -4.237700    0.838000   -0.937400
H      -4.615400    0.434000   -0.001700
C      -5.120500    1.429900   -1.827200
H      -6.177600    1.481200   -1.583700
C      -4.654800    1.952000   -3.027700
H      -5.347600    2.412300   -3.725900
C      -3.304400    1.878500   -3.334100
H      -2.933800    2.280200   -4.272200
C      -2.418400    1.284600   -2.443900
H      -1.361300    1.227300   -2.688100
C      -1.569400    1.388600    1.248800
C      -1.905300    2.707700    0.955100
H      -2.335700    2.959900   -0.010800
C      -1.687700    3.713500    1.890000
H      -1.951900    4.738300    1.646200
C      -1.137200    3.411500    3.126000
H      -0.969400    4.198400    3.855300
C      -0.801200    2.096600    3.429200
H      -0.367000    1.852200    4.394500
C      -1.008300    1.096000    2.494200
H      -0.731700    0.071700    2.736400
C      -2.732900   -1.232900    0.796300
C      -3.424600   -1.036400    1.990200
H      -3.354700   -0.086600    2.512800
C      -4.221600   -2.046200    2.516300
H      -4.753700   -1.879600    3.448400
C      -4.344400   -3.256900    1.850900
H      -4.969100   -4.044200    2.262200
C      -3.668000   -3.457400    0.654200
H      -3.764100   -4.399900    0.123900
C      -2.865100   -2.454400    0.134200
H      -2.338700   -2.623600   -0.802000
S       0.733700   -2.591700    0.683000
S       2.893600    2.699800   -1.707600
N       2.518100   -1.063000   -1.302900
N       1.548800    0.465200    0.848500
C       2.145800   -3.237000   -0.306900
H       2.655700   -4.023900    0.256000
H       1.648400   -3.686900   -1.174600
C       3.071800   -2.137700   -0.692300
C       4.390900   -2.200500   -0.310700
H       4.778600   -3.090200    0.174100
C       5.193800   -1.061200   -0.523100
H       6.233100   -1.058400   -0.205400
C       4.658500    0.029000   -1.136400
H       5.251500    0.916700   -1.332100
C       3.312300    0.020300   -1.611800
C       1.567500   -1.728500    2.051700
H       0.825000   -1.745700    2.861100
H       2.405800   -2.346700    2.391500
C       2.026100   -0.305200    1.851300
C       2.902000    0.175200    2.811900
H       3.257700   -0.493000    3.589900
C       3.303400    1.500100    2.764700
H       3.985100    1.901000    3.508600
C       2.826900    2.288700    1.745100
H       3.131400    3.325900    1.648300
C       1.962400    1.758400    0.783800
C       1.574400    2.652700   -0.330800
H       1.515800    3.687200    0.021500
H       0.629400    2.369100   -0.794400
C       2.785300    1.090000   -2.356300
H       1.847700    0.882600   -2.864800
43
[(N2S2 doubly deprotonated)Ru(MeCN)2], 1b (optimized in M06/6-311+g(d,p),SDD(Ru); gas phase)
Ru      0.000000    0.719000    0.000000
N       1.485600    2.108800   -0.126700
N      -1.485600    2.108800    0.126700
C       2.387200    2.818100   -0.236400
C       3.518800    3.701700   -0.386400
H       3.293100    4.494800   -1.104100
H       4.386600    3.144800   -0.749700
H       3.778600    4.162600    0.570300
C      -2.387200    2.818100    0.236400
C      -3.518800    3.701700    0.386400
H      -3.778600    4.162600   -0.570300
H      -3.293100    4.494800    1.104100
H      -4.386600    3.144800    0.749700
S      -0.166900    0.374800   -2.355000
S       0.166900    0.374800    2.355000
N      -1.411800   -0.785300    0.105100
N       1.411800   -0.785300   -0.105100
C      -1.871200   -0.374300   -2.227300
H      -2.533900    0.501400   -2.205700
H      -2.074500   -0.942100   -3.139500
C      -2.057700   -1.204400   -1.004200
C      -2.893900   -2.295700   -1.006500
H      -3.383600   -2.607200   -1.921900
C      -3.105300   -2.965800    0.214700
H      -3.765800   -3.828200    0.250900
C      -2.484300   -2.539700    1.348800
H      -2.630900   -3.048100    2.296600
C      -1.588900   -1.426000    1.312900
C      -0.931200   -0.973100    2.445300
C       0.931200   -0.973100   -2.445300
C       1.588900   -1.426000   -1.312900
C       2.484300   -2.539700   -1.348800
H       2.630900   -3.048100   -2.296600
C       3.105300   -2.965800   -0.214700
H       3.765800   -3.828200   -0.250900
C       2.893900   -2.295700    1.006500
H       3.383600   -2.607200    1.921900
C       2.057700   -1.204400    1.004200
C       1.871200   -0.374300    2.227300
H       2.533900    0.501400    2.205700
H       2.074500   -0.942100    3.139500
H      -1.120700   -1.401600    3.422300
H       1.120700   -1.401600   -3.422300
43
[(N2S2 doubly deprotonated)Ru(MeCN)2], 1b (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, toluene)
Ru     -0.000000    0.702400    0.000000
S      -0.176900    0.360000   -2.351000
S       0.176900    0.360000    2.351000
N      -1.415000   -0.799900    0.107900
N       1.415000   -0.799900   -0.107900
N       1.475500    2.115000   -0.128000
N      -1.475500    2.115000    0.128000
C      -1.877200   -0.393200   -2.226200
H      -2.545100    0.478800   -2.215600
H      -2.075300   -0.967000   -3.136100
C      -2.068200   -1.215200   -0.998200
C      -2.915300   -2.300100   -0.995600
H      -3.410600   -2.608900   -1.909100
C      -3.129900   -2.964900    0.227300
H      -3.799500   -3.820300    0.267600
C      -2.500200   -2.542700    1.359400
H      -2.649800   -3.047900    2.308900
C      -1.594600   -1.437300    1.317700
C      -0.925300   -0.988900    2.446200
C       0.925300   -0.988900   -2.446200
C       1.594600   -1.437300   -1.317700
C       2.500200   -2.542700   -1.359400
H       2.649800   -3.047900   -2.308900
C       3.129900   -2.964900   -0.227300
H       3.799500   -3.820300   -0.267600
C       2.915300   -2.300100    0.995600
H       3.410600   -2.608900    1.909100
C       2.068200   -1.215200    0.998200
C       1.877200   -0.393200    2.226200
H       2.545100    0.478800    2.215600
H       2.075300   -0.967000    3.136100
C       2.345500    2.861500   -0.239600
C       3.436800    3.791200   -0.387300
H       3.215900    4.513500   -1.177600
H       4.352600    3.255900   -0.652000
H       3.606700    4.333900    0.546300
C      -2.345600    2.861500    0.239600
C      -3.436800    3.791200    0.387300
H      -3.606700    4.333900   -0.546300
H      -3.215900    4.513500    1.177600
H      -4.352700    3.255900    0.652000
H      -1.109100   -1.418300    3.424800
H       1.109100   -1.418300   -3.424800
43
Isomer 1b-A (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, toluene)
Ru     -0.325500    0.626400   -0.000500
N       0.670300    2.399300   -0.000400
N      -2.166500    1.539300   -0.001200
C       1.360300    3.319200   -0.000700
C       2.239000    4.460100   -0.000600
H       1.757000    5.314900   -0.482000
H       3.155600    4.220600   -0.546100
H       2.503700    4.733200    1.024100
C      -3.195800    2.057600   -0.000700
C      -4.478700    2.714700    0.000600
H      -4.636600    3.243100   -0.943500
H      -4.533400    3.438000    0.818800
H      -5.281100    1.983300    0.128500
S      -0.142000    0.364100   -2.365500
S      -0.145100    0.364900    2.364900
N       1.533500   -0.281700    0.000900
C       1.477100   -0.221800   -2.391000
C       2.148000   -0.543900   -1.199500
C       3.449500   -1.097600   -1.203000
H       3.928100   -1.311300   -2.153300
C       4.073200   -1.360200    0.002800
H       5.072400   -1.792400    0.003600
C       3.447800   -1.097200    1.207700
H       3.925200   -1.310400    2.158600
C       2.146400   -0.543400    1.202100
H       1.931900   -0.391100   -3.361100
C       1.474000   -0.220800    2.392600
H       1.927600   -0.389900    3.363400
N      -1.141800   -1.281000   -0.000700
C      -1.305500   -1.124400   -2.405700
H      -2.299300   -0.669500   -2.519300
H      -1.086200   -1.714800   -3.299500
C      -1.270900   -1.944300   -1.170000
C      -1.411100   -3.324700   -1.194600
H      -1.480600   -3.834700   -2.149400
C      -1.460300   -4.024300   -0.000400
H      -1.551300   -5.106000   -0.000300
C      -1.412700   -3.324300    1.193600
H      -1.483500   -3.833900    2.148500
C      -1.272500   -1.943800    1.168700
C      -1.308800   -1.123500    2.404100
H      -2.302600   -0.668500    2.516100
H      -1.090700   -1.713600    3.298400
43
Isomer 1b-B (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, toluene)
Ru     -0.008700    0.646400   -0.100600
S       0.185400    0.616300    2.265300
S      -0.188700   -0.004800   -2.376400
N       1.387100   -0.881500    0.006400
N      -1.520800   -0.725500    0.165100
N      -1.406100    2.138000   -0.117100
N       1.554900    1.953700   -0.311900
C       2.102600   -1.005900    1.187800
C       3.221500   -1.901100    1.190800
H       3.792600   -2.002200    2.108900
C       3.551200   -2.605300    0.073900
H       4.405400   -3.277600    0.089500
C       2.775200   -2.486300   -1.099600
H       2.990200   -3.068700   -1.988600
C       1.694800   -1.634400   -1.067700
C      -1.114600   -0.571500    2.519900
C      -1.781700   -1.143400    1.462700
C      -2.779500   -2.164500    1.630600
H      -2.996000   -2.504400    2.639100
C      -3.413500   -2.704700    0.556700
H      -4.152000   -3.489000    0.703100
C      -3.117700   -2.255300   -0.752600
H      -3.622200   -2.656100   -1.624600
C      -2.185900   -1.252300   -0.881300
C      -1.908200   -0.642700   -2.219500
H      -2.518200    0.257100   -2.366300
H      -2.123900   -1.333800   -3.040300
C      -2.234700    2.934600   -0.043400
C      -3.271000    3.930600    0.060700
H      -2.902200    4.805700    0.602400
H      -4.129400    3.523700    0.601900
H      -3.601200    4.247300   -0.932300
C       2.490500    2.620900   -0.376300
C       3.666900    3.449900   -0.446000
H       3.844600    3.934100    0.518000
H       3.548300    4.221900   -1.210900
H       4.540500    2.841400   -0.694500
H      -1.304100   -0.875900    3.544000
C       0.755200   -1.590700   -2.232900
H       1.280600   -1.765400   -3.175400
H      -0.003900   -2.374300   -2.120000
C       1.726700   -0.264700    2.286600
H       2.215400   -0.379900    3.248400
44
[(N2S2 singly deprotonated)Ru(MeCN)2]+, 1a (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, toluene)
Ru     -0.689100    0.030500    0.050300
S      -0.225700    0.294200    2.359900
S      -0.499600   -0.225900   -2.301200
N       0.888700    1.335500   -0.173000
N       0.737400   -1.466900    0.129700
N      -2.018500    1.581600   -0.091800
C       0.621100    1.915500    2.157100
H      -0.214700    2.626300    2.153500
H       1.234800    2.121500    3.038700
C       1.397800    2.005500    0.886200
C       2.530400    2.775100    0.804100
H       2.907200    3.292900    1.678900
C       3.146900    2.902300   -0.459500
H       4.035500    3.517800   -0.566100
C       2.632900    2.259300   -1.543000
H       3.095700    2.347500   -2.520800
C       1.477200    1.426400   -1.416500
C       0.939500    0.738200   -2.492600
C       1.497900   -1.641700    1.225900
C       2.532600   -2.565400    1.245200
H       3.118100   -2.687300    2.150900
C       2.810300   -3.298600    0.106500
H       3.627100   -4.012600    0.097800
C       2.032900   -3.104200   -1.023400
H       2.222300   -3.654800   -1.938400
C       0.989400   -2.195700   -0.982400
C       0.090200   -1.992300   -2.146100
H      -0.836000   -2.569100   -2.029700
H       0.569300   -2.292200   -3.081700
C      -2.733000    2.471400   -0.232900
C      -3.625900    3.585900   -0.416100
H      -4.175800    3.788400    0.506500
H      -4.340900    3.367100   -1.213100
H      -3.057900    4.478400   -0.691200
H       1.321400    0.866300   -3.499000
C       1.228800   -0.831100    2.457400
H       2.098300   -0.211300    2.704100
H       1.060600   -1.496500    3.310400
N      -2.245700   -1.310900    0.250900
C      -3.125300   -2.043700    0.367400
C      -4.229800   -2.956900    0.510900
H      -4.827400   -2.692700    1.387000
H      -3.860500   -3.978300    0.633500
H      -4.868400   -2.919400   -0.375400
45
[(N2S2)Ru(MeCN)2]2+, 1 (optimized in M06/6-311+g(d,p),SDD(Ru); SMD, toluene)
Ru      0.716200   -0.001500    0.001100
S       0.449400    0.039400   -2.346000
S       0.445100   -0.042200    2.347900
N      -0.826200   -1.394100   -0.023100
N      -0.822400    1.395000    0.022500
C      -0.729000   -1.358500   -2.466300
H      -1.442000   -1.155900   -3.271800
H      -0.101800   -2.194500   -2.801600
C      -1.413200   -1.731600   -1.190800
C      -2.588300   -2.464200   -1.224100
H      -3.034000   -2.711900   -2.181600
C      -3.168700   -2.870000   -0.034800
H      -4.093400   -3.436900   -0.039200
C      -2.551600   -2.541900    1.160200
H      -2.968200   -2.850100    2.112900
C      -1.377900   -1.807100    1.137700
C      -0.654000   -1.506100    2.408700
H       0.035500   -2.328500    2.640800
H      -1.336900   -1.409800    3.257800
C      -0.644400    1.507300   -2.408700
H       0.048600    2.327500   -2.638100
H      -1.325000    1.414500   -3.259900
C      -1.370600    1.809700   -1.139300
C      -2.542500    2.547300   -1.164100
H      -2.956500    2.856900   -2.117500
C      -3.161400    2.876200    0.029800
H      -4.084900    3.445100    0.032300
C      -2.584200    2.469000    1.220200
H      -3.031300    2.717500    2.176800
C      -1.410700    1.733800    1.189200
C      -0.728900    1.359600    2.465700
H      -1.443600    1.160500    3.270700
H      -0.099000    2.193600    2.800700
N       2.170700    1.454900    0.027100
C       3.001300    2.249400    0.044200
C       4.057900    3.225100    0.066400
H       3.647000    4.229900   -0.060000
H       4.765700    3.027800   -0.742400
H       4.589600    3.180400    1.019900
N       2.169500   -1.459100   -0.022500
C       3.002500   -2.251000   -0.040200
C       4.057700   -3.227900   -0.067500
H       4.752800   -3.004500   -0.880700
H       3.642700   -4.227300   -0.221200
H       4.605200   -3.216900    0.878200

