Cartesian Coordinates (Angstrom) of some important intermediates and transition states. 1 C 4.243799000 -4.771134000 -0.033138000 H 4.784869000 -5.712889000 -0.043428000 C 3.863468000 -4.202111000 1.176440000 H 4.107619000 -4.711196000 2.104525000 C 3.173144000 -2.990479000 1.214993000 C 2.700361000 -2.394784000 2.532926000 H 2.495053000 -1.333212000 2.365733000 C 3.746348000 -2.484689000 3.648494000 H 3.937115000 -3.520215000 3.952586000 H 3.394724000 -1.945110000 4.534906000 H 4.697646000 -2.042048000 3.335175000 C 1.378875000 -3.049311000 2.962984000 H 0.610837000 -2.939797000 2.185644000 H 0.992410000 -2.589631000 3.879730000 H 1.514940000 -4.122349000 3.143669000 C -2.413494000 -3.190625000 3.645482000 H -3.230483000 -3.825852000 4.006892000 H -2.035663000 -2.626517000 4.505358000 H -1.610693000 -3.843226000 3.286535000 C 2.329262000 3.233874000 3.667467000 H 1.923157000 2.679428000 4.520643000 H 3.150488000 3.854379000 4.044566000 C 3.944213000 1.375288000 3.102001000 H 4.829899000 1.981713000 3.326734000 H 3.646905000 0.851362000 4.018013000 H 4.233310000 0.621585000 2.362151000 Mo -0.000733000 -1.013619000 -0.000740000 N 2.131868000 -1.143208000 0.007419000 N -2.133467000 -1.141819000 -0.007694000 C -2.802779000 0.001315000 -0.020499000 H -3.897564000 0.002411000 -0.027656000 C 2.869870000 -2.361631000 -0.005976000 C 3.226544000 -2.932437000 -1.241200000 C 3.925577000 -4.140249000 -1.229574000 H 4.223316000 -4.598480000 -2.168301000 C 2.877624000 -2.232835000 -2.546396000 H 2.043811000 -1.552296000 -2.337696000 C 2.411926000 -3.200905000 -3.639387000 H 3.227184000 -3.839795000 -3.998230000 H 2.036241000 -2.638506000 -4.501327000 H 1.606968000 -3.849907000 -3.278735000 C 4.052072000 -1.374819000 -3.039826000 H 4.340941000 -0.626763000 -2.294035000 H 3.784273000 -0.845372000 -3.961779000 H 4.930151000 -1.998377000 -3.246624000 C -2.872160000 -2.359778000 0.009450000 C -3.176975000 -2.991715000 -1.209550000 C -3.867735000 -4.202970000 -1.167136000 H -4.113091000 -4.714356000 -2.093631000 C -4.246991000 -4.768746000 0.044297000 H -4.788358000 -5.710294000 0.057603000 C -3.927246000 -4.134900000 1.238757000 H -4.224061000 -4.590665000 2.178968000 C -3.227786000 -2.927307000 1.246538000 C -2.705262000 -2.399627000 -2.529490000 H -2.500848000 -1.337395000 -2.365492000 C -1.383401000 -3.054347000 -2.958171000 H -0.615123000 -2.942199000 -2.181417000 H -0.997566000 -2.596872000 -3.876287000 H -1.518771000 -4.127964000 -3.135910000 C -3.751586000 -2.493835000 -3.644415000 H -3.941829000 -3.530435000 -3.945099000 H -3.400541000 -1.956907000 -4.532665000 H -4.702953000 -2.050589000 -3.332178000 C -2.876943000 -2.224702000 2.549634000 H -2.041521000 -1.546809000 2.338790000 C -4.049060000 -1.362303000 3.040987000 H -4.928875000 -1.982954000 3.249159000 H -4.335756000 -0.615091000 2.293535000 H -3.779818000 -0.831513000 3.961749000 Mo 0.000033000 1.011172000 -0.001481000 N -2.131174000 1.143127000 -0.024147000 N 2.131547000 1.141897000 0.022316000 C 2.802027000 -0.000583000 0.019786000 H 3.896819000 -0.000454000 0.027575000 C -2.865296000 2.363662000 -0.048011000 C -3.197581000 2.986195000 1.168710000 C -3.882082000 4.200795000 1.119778000 H -4.148633000 4.705340000 2.044108000 C -4.227686000 4.779177000 -0.095755000 H -4.764186000 5.723408000 -0.114240000 C -3.880459000 4.154744000 -1.287529000 H -4.150204000 4.620732000 -2.230828000 C -3.186911000 2.943836000 -1.288572000 C -2.759875000 2.380377000 2.494238000 H -2.566823000 1.316315000 2.328254000 C -1.437671000 3.014147000 2.952852000 H -1.562041000 4.088486000 3.134187000 H -1.076696000 2.546159000 3.875724000 H -0.655602000 2.895544000 2.191049000 C -3.825605000 2.482867000 3.589780000 H -4.777490000 2.056143000 3.256673000 H -3.499471000 1.934977000 4.480840000 H -4.005910000 3.520138000 3.894233000 C -2.806884000 2.249513000 -2.587905000 H -1.971508000 1.575691000 -2.363910000 C -3.963731000 1.381054000 -3.104213000 H -4.841827000 1.997385000 -3.331825000 H -3.671915000 0.850690000 -4.018296000 H -4.262939000 0.633598000 -2.362033000 C -2.328631000 3.222084000 -3.671205000 H -1.536606000 3.878160000 -3.294969000 H -1.931212000 2.663260000 -4.525635000 H -3.142443000 3.853589000 -4.046047000 C 2.867458000 2.361398000 0.044740000 C 3.184778000 2.945397000 1.284637000 C 3.880307000 4.155138000 1.282232000 H 4.146429000 4.624281000 2.224967000 C 4.233836000 4.774617000 0.089700000 H 4.771842000 5.718017000 0.107127000 C 3.892481000 4.192527000 -1.125242000 H 4.163883000 4.693408000 -2.050137000 C 3.205906000 2.979002000 -1.172764000 C 2.797257000 2.256107000 2.584440000 H 1.954909000 1.590902000 2.360365000 H 1.546439000 3.900462000 3.290447000 C 2.772090000 2.369351000 -2.497825000 H 2.579687000 1.305515000 -2.329683000 C 1.450229000 3.000509000 -2.961051000 H 1.573694000 4.074672000 -3.144024000 H 1.092276000 2.530283000 -3.883952000 H 0.666440000 2.882117000 -2.200972000 C 3.840127000 2.470077000 -3.591255000 H 4.019532000 3.506635000 -3.898655000 H 4.791906000 2.045803000 -3.254692000 H 3.516807000 1.918889000 -4.481308000 Simplified model of 1 C 2.881471000000 -2.360960000000 0.007261000000 C 3.345281000000 -2.916301000000 -1.195327000000 C 4.028816000000 -4.131615000000 -1.147375000000 H 4.394040000000 -4.571579000000 -2.071907000000 C 4.244132000000 -4.782114000000 0.062225000000 H 4.775426000000 -5.729000000000 0.083789000000 C 3.775692000000 -4.219708000000 1.244360000000 H 3.944145000000 -4.727123000000 2.190866000000 C 3.088583000000 -3.005848000000 1.236854000000 C 2.806949000000 0.000784000000 0.000505000000 H 3.901279000000 0.001122000000 0.046036000000 C 2.880059000000 2.362586000000 0.006902000000 C 3.344406000000 2.917334000000 -1.195762000000 C 3.103724000000 2.210023000000 -2.504401000000 H 2.040228000000 1.983357000000 -2.644517000000 C 4.027160000000 4.133095000000 -1.148205000000 H 4.392781000000 4.572595000000 -2.072800000000 C 4.241194000000 4.784624000000 0.061062000000 H 4.771914000000 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