2
H2
H        0.000000000      0.000000000      0.372138000
H        0.000000000      0.000000000     -0.372138000
2
N2
N        0.000000000      0.000000000      0.551046000
N        0.000000000      0.000000000     -0.551046000
3
N2O
O        0.000000000      0.000000000      1.112369000
N        0.000000000      0.000000000     -0.071094000
N        0.000000000      0.000000000     -1.200184000
22
HBpin
B        2.374923000     -0.005081000     -0.003124000
O        3.119026000     -1.024887000     -0.519386000
O        3.113368000      1.018241000      0.514318000
C        4.493264000     -0.771579000     -0.133596000
C        4.489422000      0.771386000      0.130865000
H        1.182924000     -0.007838000     -0.004277000
C        4.747969000     -1.594004000      1.124433000
H        4.528295000     -2.644118000      0.912099000
H        5.788934000     -1.519226000      1.452193000
H        4.099411000     -1.273487000      1.945544000
C        5.406845000     -1.226946000     -1.255787000
H        6.449680000     -0.982235000     -1.029478000
H        5.332334000     -2.311959000     -1.373905000
H        5.137840000     -0.765901000     -2.208054000
C        5.398919000      1.231163000      1.254581000
H        6.443354000      0.991828000      1.029972000
H        5.318638000      2.315760000      1.372714000
H        5.130661000      0.768613000      2.206337000
C        4.742283000      1.594905000     -1.126821000
H        4.517282000      2.643981000     -0.914974000
H        5.784131000      1.525027000     -1.452880000
H        4.096563000      1.271137000     -1.948892000
43
pinBOBpin
B        2.456648000     -0.144223000     -0.422068000
O        2.992823000     -0.973127000      0.525933000
O        3.388421000      0.506469000     -1.189326000
C        4.412391000     -0.702504000      0.536586000
C        4.651953000     -0.130937000     -0.902323000
O        1.111164000      0.034705000     -0.542841000
B        0.451533000      0.351499000     -1.692638000
O       -0.715290000      1.066538000     -1.681488000
O        0.855747000     -0.042160000     -2.942202000
C       -1.253482000      0.975562000     -3.019251000
C        0.027191000      0.685830000     -3.874329000
C       -2.240776000     -0.185890000     -3.021701000
H       -2.994604000     -0.012593000     -2.248446000
H       -2.750331000     -0.281809000     -3.984918000
H       -1.738227000     -1.131911000     -2.797137000
C       -0.204968000     -0.175453000     -5.100480000
H       -0.899477000      0.313234000     -5.791364000
H        0.741603000     -0.331582000     -5.626527000
H       -0.607489000     -1.154336000     -4.832599000
C        0.791258000      1.951674000     -4.245972000
H        1.773638000      1.669328000     -4.634931000
H        0.268081000      2.531776000     -5.011846000
H        0.947617000      2.588691000     -3.369945000
C       -1.961256000      2.275472000     -3.350662000
H       -2.311112000      2.272737000     -4.388025000
H       -2.832523000      2.396954000     -2.700298000
H       -1.307841000      3.137708000     -3.203003000
C        5.154350000     -1.989012000      0.842860000
H        6.236296000     -1.837723000      0.771875000
H        4.924441000     -2.314681000      1.861700000
H        4.866509000     -2.790832000      0.160087000
C        4.657180000      0.329867000      1.631092000
H        4.263604000     -0.055335000      2.575997000
H        5.723197000      0.538357000      1.760887000
H        4.142324000      1.269782000      1.408681000
C        5.757387000      0.902127000     -1.004247000
H        6.719392000      0.470171000     -0.709928000
H        5.844343000      1.248189000     -2.038515000
H        5.555139000      1.770488000     -0.374013000
C        4.841455000     -1.223320000     -1.948873000
H        4.772045000     -0.775043000     -2.943949000
H        5.816101000     -1.710891000     -1.854173000
H        4.059693000     -1.985111000     -1.869260000
75
Complex 3 (NiH)
Ni      -0.000072000     -1.029031000     -0.000019000
B        0.000056000      0.890230000      0.000086000
P       -2.123331000     -0.639436000     -0.055260000
P        2.123210000     -0.639679000      0.055173000
N       -1.125983000      1.765480000     -0.173161000
N        1.126224000      1.765321000      0.173324000
C       -2.888908000     -0.874775000      1.657295000
C       -3.094624000     -1.496067000     -1.427199000
C        2.425053000      1.196113000      0.406595000
H        2.753080000      1.339062000      1.443500000
H        3.199669000      1.615584000     -0.247763000
C       -0.688198000      5.474939000     -0.112943000
H       -1.217494000      6.419634000     -0.200923000
C       -2.424946000      1.196504000     -0.406157000
H       -2.753321000      1.339734000     -1.442912000
H       -3.199286000      1.615947000      0.248547000
C       -0.705282000      3.080993000     -0.113310000
C        2.888886000     -0.874588000     -1.657367000
C       -1.400878000      4.277756000     -0.229548000
H       -2.472792000      4.278827000     -0.407985000
C        1.401449000      4.277551000      0.229944000
H        2.473362000      4.278465000      0.408389000
C        0.705692000      3.080888000      0.113633000
C        3.094349000     -1.496788000      1.426954000
C        0.688931000      5.474837000      0.113428000
H        1.218354000      6.419454000      0.201479000
C        2.515112000     -2.264627000     -2.184580000
H        1.432826000     -2.422203000     -2.150669000
H        2.852300000     -2.355191000     -3.225215000
H        2.982089000     -3.070015000     -1.613481000
C        4.406090000     -0.695421000     -1.691473000
H        4.920682000     -1.493125000     -1.148183000
H        4.751580000     -0.735083000     -2.732345000
H        4.726321000      0.267182000     -1.278596000
C        2.223065000      0.167780000     -2.568219000
H        1.133068000      0.061015000     -2.563660000
H        2.460108000      1.197762000     -2.285049000
H        2.577005000      0.018474000     -3.596005000
C        2.184707000     -1.364331000      2.657473000
H        1.218287000     -1.848701000      2.479225000
H        2.660859000     -1.846938000      3.520507000
H        1.996963000     -0.318103000      2.925153000
C        4.459735000     -0.877101000      1.735584000
H        4.911957000     -1.416166000      2.577898000
H        5.154475000     -0.945711000      0.895812000
H        4.387073000      0.173672000      2.031562000
C        3.259678000     -2.980781000      1.096067000
H        3.611888000     -3.512840000      1.988762000
H        2.309400000     -3.426477000      0.785049000
H        4.000673000     -3.142487000      0.306875000
C       -3.260217000     -2.980100000     -1.096618000
H       -3.612215000     -3.511965000     -1.989515000
H       -2.310096000     -3.426031000     -0.785432000
H       -4.001483000     -3.141856000     -0.307689000
C       -2.185004000     -1.363510000     -2.657716000
H       -1.996866000     -0.317254000     -2.925020000
H       -1.218737000     -1.848267000     -2.479704000
H       -2.661376000     -1.845615000     -3.520910000
C       -4.459890000     -0.876043000     -1.735735000
H       -4.912649000     -1.415522000     -2.577493000
H       -5.154386000     -0.943649000     -0.895686000
H       -4.386778000      0.174467000     -2.032542000
C       -2.515965000     -2.265259000      2.183923000
H       -1.433842000     -2.423779000      2.149269000
H       -2.852548000     -2.355758000      3.224759000
H       -2.984055000     -3.070108000      1.612982000
C       -2.222313000      0.166777000      2.568512000
H       -2.576730000      0.017700000      3.596170000
H       -1.132429000      0.058825000      2.564272000
H       -2.458118000      1.197058000      2.285412000
C       -4.406011000     -0.694770000      1.691709000
H       -4.921059000     -1.491849000      1.147936000
H       -4.751413000     -0.734956000      2.732591000
H       -4.725774000      0.268286000      1.279537000
H        0.000189000     -2.588545000     -0.000157000
96
Complex 6a-Bpin (NiOBpin)
Ni       0.209895000      0.033368000      0.259435000
B        2.060719000     -0.081607000     -0.165861000
P        0.494948000     -2.158828000      0.232191000
P        0.739385000      2.174211000      0.141322000
N        2.900050000     -1.247649000     -0.111574000
N        2.952305000      0.988207000     -0.522226000
C       -0.039664000     -2.925204000     -1.407488000
C       -0.173755000     -3.068253000      1.739963000
C        2.451001000      2.329849000     -0.620210000
H        2.377401000      2.666478000     -1.661212000
H        3.072884000      3.052862000     -0.077799000
C        6.564576000     -1.011173000     -0.791210000
H        7.484049000     -1.587542000     -0.841898000
C        2.341722000     -2.510131000      0.282729000
H        2.649069000     -2.793618000      1.296818000
H        2.620896000     -3.328711000     -0.392474000
C        4.206288000     -0.900544000     -0.402093000
C        0.959503000      2.861894000      1.886259000
C        5.369377000     -1.657220000     -0.460841000
H        5.347786000     -2.723345000     -0.251892000
C        5.430307000      1.131145000     -0.997212000
H        5.454062000      2.197469000     -1.204914000
C        4.237375000      0.500342000     -0.668488000
C       -0.324704000      3.272916000     -0.954168000
C        6.594503000      0.358986000     -1.054585000
H        7.536710000      0.835962000     -1.309438000
C       -0.323727000      2.606155000      2.687085000
H       -0.685276000      1.580967000      2.558611000
H       -0.119252000      2.781761000      3.750782000
H       -1.135118000      3.276994000      2.395677000
C        1.323272000      4.345691000      1.935975000
H        0.503825000      4.980196000      1.586403000
H        1.531763000      4.629660000      2.975379000
H        2.217936000      4.580852000      1.349541000
C        2.088403000      2.035231000      2.520740000
H        1.845999000      0.967120000      2.524083000
H        3.049486000      2.160897000      2.012195000
H        2.219925000      2.356937000      3.561239000
C       -0.620941000      2.403077000     -2.185246000
H       -1.232289000      1.535987000     -1.915521000
H       -1.177243000      2.996619000     -2.922564000
H        0.296130000      2.048899000     -2.671717000
C        0.355419000      4.572515000     -1.395368000
H       -0.345633000      5.141074000     -2.019681000
H        0.635319000      5.211914000     -0.554846000
H        1.248941000      4.394909000     -2.001538000
C       -1.640349000      3.597011000     -0.244940000
H       -2.343403000      4.024960000     -0.969562000
H       -2.097567000      2.700471000      0.179750000
H       -1.501557000      4.333630000      0.551748000
C       -1.696318000     -3.196562000      1.654393000
H       -2.075211000     -3.561996000      2.617301000
H       -2.165912000     -2.229228000      1.457590000
H       -2.006198000     -3.915962000      0.890611000
C        0.168294000     -2.136188000      2.912678000
H        1.245404000     -1.946923000      2.993642000
H       -0.348111000     -1.177435000      2.800531000
H       -0.157005000     -2.600258000      3.852467000
C        0.452466000     -4.445286000      1.976918000
H        0.031820000     -4.868824000      2.897842000
H        0.241550000     -5.149793000      1.169233000
H        1.537120000     -4.398213000      2.114172000
C       -1.486541000     -2.518376000     -1.699143000
H       -1.626411000     -1.435197000     -1.655085000
H       -1.755439000     -2.856467000     -2.708326000
H       -2.194143000     -2.974673000     -1.003580000
C        0.852458000     -2.291171000     -2.484712000
H        0.526961000     -2.651620000     -3.468407000
H        0.766154000     -1.199360000     -2.477549000
H        1.910416000     -2.547436000     -2.372292000
C        0.093321000     -4.447285000     -1.454872000
H       -0.618986000     -4.938350000     -0.786014000
H       -0.124591000     -4.795160000     -2.472708000
H        1.100747000     -4.794579000     -1.202125000
O       -1.585467000      0.116713000      0.939516000
B       -2.780803000      0.140170000      0.401763000
O       -3.977576000     -0.012139000      1.123572000
O       -3.072383000      0.304899000     -0.968823000
C       -5.025294000     -0.250538000      0.185242000
C       -4.487025000      0.442542000     -1.113033000
C       -6.321446000      0.329255000      0.725903000
H       -7.132102000      0.236381000     -0.004853000
H       -6.617497000     -0.212789000      1.629568000
H       -6.207428000      1.382558000      0.991043000
C       -4.805948000      1.934809000     -1.153307000
H       -4.227492000      2.398218000     -1.958221000
H       -5.867734000      2.123412000     -1.340691000
H       -4.525776000      2.417925000     -0.212785000
C       -5.161093000     -1.763755000      0.025689000
H       -5.323061000     -2.208095000      1.012375000
H       -6.000105000     -2.039679000     -0.620915000
H       -4.244656000     -2.192742000     -0.390122000
C       -4.916367000     -0.214012000     -2.414395000
H       -6.006139000     -0.202285000     -2.523169000
H       -4.486508000      0.331587000     -3.260702000
H       -4.569889000     -1.248300000     -2.473507000
97
Complex 9 (NiH2Bpin)
Ni      -0.059660000      0.000250000     -0.094189000
B        1.823426000     -0.102378000     -0.448539000
P        0.316275000     -2.180374000      0.195425000
P        0.540836000      2.159922000      0.008791000
N        2.694847000     -1.228318000     -0.249017000
N        2.715109000      0.978455000     -0.776744000
C       -0.162888000     -3.310676000     -1.265856000
C       -0.268838000     -2.860538000      1.864010000
C        2.214599000      2.319006000     -0.820144000
H        2.094893000      2.684336000     -1.846360000
H        2.862546000      3.023420000     -0.283981000
C        6.403578000     -0.869047000     -0.481651000
H        7.342957000     -1.405472000     -0.381753000
C        2.175405000     -2.449562000      0.288116000
H        2.490652000     -2.600824000      1.327827000
H        2.492814000     -3.327850000     -0.279067000
C        4.013426000     -0.843045000     -0.406226000
C        0.905592000      2.600204000      1.817478000
C        5.200328000     -1.550907000     -0.273163000
H        5.191611000     -2.604733000     -0.008472000
C        5.225177000      1.207712000     -0.949510000
H        5.235664000      2.262537000     -1.209947000
C        4.025261000      0.539401000     -0.743634000
C       -0.416366000      3.556706000     -0.852230000
C        6.415558000      0.486205000     -0.813257000
H        7.364225000      0.991923000     -0.969735000
C       -0.346373000      2.304530000      2.650954000
H       -0.680861000      1.272485000      2.510309000
H       -0.114166000      2.450932000      3.713268000
H       -1.182624000      2.960378000      2.399327000
C        1.345021000      4.047444000      2.046525000
H        0.547358000      4.765112000      1.840794000
H        1.623628000      4.168961000      3.100922000
H        2.221864000      4.320816000      1.450553000
C        2.030938000      1.670016000      2.291754000
H        1.771182000      0.617107000      2.147833000
H        2.979185000      1.858302000      1.778571000
H        2.196702000      1.836645000      3.363479000
C       -0.884355000      2.969995000     -2.191764000
H       -1.639581000      2.197163000     -2.040578000
H       -1.329047000      3.772618000     -2.794067000
H       -0.057153000      2.542444000     -2.770690000
C        0.458964000      4.786534000     -1.137181000
H       -0.169160000      5.544191000     -1.622365000
H        0.873261000      5.241730000     -0.235746000
H        1.283065000      4.574666000     -1.824283000
C       -1.636522000      3.996400000     -0.040791000
H       -2.240697000      4.672955000     -0.659299000
H       -2.265088000      3.143124000      0.220872000
H       -1.355713000      4.548746000      0.860519000
C       -1.788952000     -2.756262000      2.005181000
H       -2.061229000     -3.002214000      3.039504000
H       -2.146689000     -1.750071000      1.779535000
H       -2.322325000     -3.444320000      1.348847000
C        0.350690000     -1.939580000      2.925081000
H        1.444666000     -1.963725000      2.940714000
H        0.034445000     -0.903289000      2.770489000
H        0.004892000     -2.256838000      3.916495000
C        0.176088000     -4.305304000      2.098831000
H       -0.078394000     -4.597998000      3.125516000
H       -0.336518000     -5.001435000      1.428974000
H        1.256103000     -4.442883000      1.980398000
C       -1.641754000     -3.698245000     -1.198620000
H       -2.287961000     -2.841448000     -0.990267000
H       -1.934023000     -4.124758000     -2.167044000
H       -1.819018000     -4.469505000     -0.441730000
C        0.089003000     -2.474475000     -2.527927000
H       -0.100298000     -3.096930000     -3.411944000
H       -0.566925000     -1.601074000     -2.570194000
H        1.124314000     -2.119013000     -2.582568000
C        0.672694000     -4.593771000     -1.371183000
H        0.707731000     -5.168645000     -0.442552000
H        0.214605000     -5.235488000     -2.133800000
H        1.698139000     -4.402802000     -1.700384000
C       -4.422294000     -0.583772000     -0.552997000
C       -4.340817000      0.893940000     -0.062753000
B       -2.206423000      0.075447000     -0.384210000
O       -3.024883000      1.257790000     -0.461585000
O       -3.103767000     -1.049898000     -0.295442000
C       -4.682072000     -0.674862000     -2.056319000
H       -4.508495000     -1.704513000     -2.384453000
H       -5.709677000     -0.401114000     -2.317155000
H       -3.994610000     -0.023482000     -2.604281000
C       -5.407669000     -1.458385000      0.204218000
H       -6.428437000     -1.069568000      0.119893000
H       -5.398401000     -2.472383000     -0.209091000
H       -5.143571000     -1.526793000      1.262074000
C       -5.330956000      1.842548000     -0.717165000
H       -6.363042000      1.522760000     -0.536638000
H       -5.213371000      2.849691000     -0.303814000
H       -5.164903000      1.902713000     -1.795155000
C       -4.436340000      1.000806000      1.459539000
H       -4.164122000      2.016720000      1.763044000
H       -5.447203000      0.795774000      1.826500000
H       -3.742149000      0.305758000      1.942339000
H       -1.462173000      0.091856000      0.743336000
H       -1.357353000      0.025555000     -1.346075000
97
TS-HBpin
Ni       0.147704000      0.016950000     -0.123474000
B        2.070618000     -0.070922000     -0.182046000
P        0.456482000     -2.146871000      0.059935000
P        0.680943000      2.136886000     -0.084852000
N        2.903479000     -1.221768000      0.020776000
N        2.993911000      1.008182000     -0.405286000
C        0.008820000     -3.143074000     -1.486935000
C       -0.274391000     -2.857093000      1.646959000
C        2.483765000      2.334371000     -0.603115000
H        2.547385000      2.647949000     -1.652209000
H        3.003661000      3.087107000      0.003301000
C        6.625661000     -0.946868000     -0.082165000
H        7.548006000     -1.512695000      0.014660000
C        2.306620000     -2.504751000      0.253948000
H        2.529564000     -2.892662000      1.255833000
H        2.650323000     -3.251697000     -0.467688000
C        4.234631000     -0.861017000     -0.068444000
C        0.707157000      2.739146000      1.709629000
C        5.400503000     -1.605106000      0.059374000
H        5.357031000     -2.671024000      0.266217000
C        5.515075000      1.182002000     -0.476915000
H        5.560035000      2.247214000     -0.686734000
C        4.291427000      0.539037000     -0.338074000
C       -0.202643000      3.338608000     -1.238409000
C        6.681673000      0.422995000     -0.344519000
H        7.647183000      0.909766000     -0.450224000
C       -0.631574000      2.372348000      2.357030000
H       -0.833294000      1.301383000      2.256015000
H       -0.601533000      2.625675000      3.424571000
H       -1.470812000      2.907376000      1.909013000
C        0.969314000      4.237273000      1.863426000
H        0.151422000      4.843342000      1.465274000
H        1.061243000      4.476993000      2.930479000
H        1.900400000      4.551337000      1.379755000
C        1.813550000      1.962023000      2.437389000
H        1.672847000      0.880445000      2.347572000
H        2.815427000      2.201518000      2.069187000
H        1.783051000      2.222669000      3.502757000
C       -0.334827000      2.556873000     -2.553627000
H       -0.914885000      1.640733000     -2.409125000
H       -0.851508000      3.176704000     -3.297299000
H        0.640368000      2.281408000     -2.972535000
C        0.558047000      4.642470000     -1.501015000
H       -0.017816000      5.244490000     -2.215429000
H        0.688570000      5.246251000     -0.600475000
H        1.543066000      4.476395000     -1.947175000
C       -1.600790000      3.655423000     -0.708389000
H       -2.157150000      4.206747000     -1.477241000
H       -2.166983000      2.746825000     -0.489321000
H       -1.565805000      4.288836000      0.183392000
C       -1.791483000     -2.645269000      1.663611000
H       -2.160157000     -2.800979000      2.685625000
H       -2.052315000     -1.633552000      1.340405000
H       -2.320363000     -3.342994000      1.012714000
C        0.321726000     -1.990631000      2.767242000
H        1.413551000     -2.043398000      2.825060000
H        0.039762000     -0.940191000      2.632305000
H       -0.075234000     -2.326956000      3.733143000
C        0.055632000     -4.330996000      1.877640000
H       -0.311559000     -4.636293000      2.865967000
H       -0.431892000     -4.974454000      1.139376000
H        1.131478000     -4.533853000      1.854131000
C       -1.497033000     -3.402828000     -1.534218000
H       -2.090511000     -2.523412000     -1.281290000
H       -1.770932000     -3.714590000     -2.550169000
H       -1.784618000     -4.215004000     -0.859073000
C        0.403081000     -2.220209000     -2.649381000
H        0.204520000     -2.726470000     -3.602963000
H       -0.173349000     -1.289069000     -2.625666000
H        1.467437000     -1.959022000     -2.621654000
C        0.742420000     -4.480004000     -1.638181000
H        0.640890000     -5.123992000     -0.760592000
H        0.309378000     -5.018132000     -2.490560000
H        1.807612000     -4.357150000     -1.853754000
C       -4.909758000     -0.640960000     -0.078541000
C       -4.647407000      0.888237000      0.108503000
B       -3.025278000     -0.018691000     -1.201204000
O       -3.703874000      1.162251000     -0.942757000
O       -3.661700000     -1.106998000     -0.616051000
C       -5.977172000     -0.932565000     -1.130259000
H       -5.959736000     -2.001329000     -1.363401000
H       -6.980968000     -0.672116000     -0.780288000
H       -5.773558000     -0.383074000     -2.054280000
C       -5.219239000     -1.398705000      1.200377000
H       -6.141616000     -1.025747000      1.658308000
H       -5.360608000     -2.460101000      0.973867000
H       -4.409156000     -1.314989000      1.926848000
C       -5.863402000      1.774477000     -0.094934000
H       -6.645276000      1.537891000      0.634421000
H       -5.580633000      2.823071000      0.040727000
H       -6.276467000      1.666735000     -1.099973000
C       -3.977297000      1.212580000      1.438580000
H       -3.688414000      2.267265000      1.441671000
H       -4.649957000      1.042436000      2.284638000
H       -3.071078000      0.615488000      1.570259000
H       -1.431455000      0.101417000     -0.083757000
H       -2.328022000     -0.130919000     -2.164837000
78
Complex 3·N2O
Ni      -0.543990000      0.358125000      0.213500000
B        1.077762000     -0.631925000     -0.076004000
P       -1.306195000     -1.664252000      0.209549000
P        0.892140000      1.972286000      0.101981000
N        1.258857000     -2.054959000      0.005040000
N        2.383373000     -0.110735000     -0.372159000
C       -2.074991000     -2.085162000     -1.464976000
C       -2.397771000     -2.152509000      1.667828000
C        2.551355000      1.308023000     -0.526155000
H        2.707513000      1.588508000     -1.575194000
H        3.395782000      1.702213000      0.053164000
C        4.629553000     -3.585867000     -0.490724000
H        5.168605000     -4.529048000     -0.503090000
C        0.134049000     -2.884902000      0.336404000
H        0.208715000     -3.282868000      1.355952000
H        0.014644000     -3.737053000     -0.345109000
C        2.586512000     -2.368815000     -0.216045000
C        1.322430000      2.601423000      1.831528000
C        3.256605000     -3.585492000     -0.226605000
H        2.723256000     -4.512095000     -0.032068000
C        4.654190000     -1.164648000     -0.726909000
H        5.189857000     -0.239073000     -0.919929000
C        3.290362000     -1.150076000     -0.462770000
C        0.497244000      3.355090000     -1.114894000
C        5.316196000     -2.396129000     -0.737361000
H        6.382961000     -2.424538000     -0.941181000
C        0.026383000      2.955706000      2.569185000
H       -0.675677000      2.116532000      2.552743000
H        0.262700000      3.199074000      3.613005000
H       -0.482264000      3.819134000      2.134317000
C        2.272491000      3.798271000      1.839798000
H        1.794204000      4.700125000      1.447049000
H        2.573776000      4.014643000      2.872716000
H        3.186282000      3.613579000      1.265214000
C        1.972757000      1.419635000      2.566864000
H        1.315531000      0.543564000      2.571498000
H        2.930453000      1.118491000      2.131545000
H        2.161004000      1.710317000      3.607945000
C       -0.011965000      2.612427000     -2.359438000
H       -0.891023000      2.006082000     -2.118471000
H       -0.296968000      3.340236000     -3.129703000
H        0.751426000      1.955088000     -2.791643000
C        1.682128000      4.242218000     -1.506083000
H        1.345772000      4.968390000     -2.257189000
H        2.084055000      4.809771000     -0.664029000
H        2.501541000      3.675073000     -1.957839000
C       -0.635800000      4.219249000     -0.558434000
H       -1.031567000      4.858058000     -1.357697000
H       -1.455535000      3.601647000     -0.179736000
H       -0.288178000      4.876134000      0.244945000
C       -3.774297000     -1.501377000      1.526723000
H       -4.328817000     -1.620977000      2.465982000
H       -3.687865000     -0.430765000      1.317234000
H       -4.368353000     -1.968408000      0.735064000
C       -1.687068000     -1.534440000      2.881249000
H       -0.679197000     -1.940383000      3.025983000
H       -1.604847000     -0.447648000      2.768297000
H       -2.263112000     -1.746172000      3.790979000
C       -2.552760000     -3.660661000      1.882560000
H       -3.147691000     -3.830032000      2.789046000
H       -3.071355000     -4.152848000      1.057286000
H       -1.593538000     -4.165570000      2.030852000
C       -3.081219000     -0.987941000     -1.829184000
H       -2.596736000     -0.007095000     -1.827433000
H       -3.474616000     -1.178896000     -2.835947000
H       -3.929385000     -0.946476000     -1.141549000
C       -0.937632000     -2.032234000     -2.495679000
H       -1.360531000     -2.183270000     -3.496722000
H       -0.433556000     -1.060231000     -2.482213000
H       -0.179878000     -2.805826000     -2.338643000
C       -2.750232000     -3.454963000     -1.518348000
H       -3.649775000     -3.493378000     -0.897085000
H       -3.060393000     -3.664613000     -2.550112000
H       -2.081126000     -4.265202000     -1.209459000
H       -1.855541000      1.152148000      0.495892000
O       -3.465079000      2.524803000     -1.750907000
N       -4.097176000      2.116816000     -0.837211000
N       -4.711810000      1.731149000      0.025826000
78
TS1
Ni      -0.021283000     -0.701213000      0.061057000
B        0.063795000      1.198760000     -0.152303000
P        2.134664000     -0.404752000      0.124742000
P       -2.145505000     -0.216718000      0.042119000
N        1.224643000      2.034137000     -0.041648000
N       -1.029310000      2.104285000     -0.359238000
C        2.947419000     -0.867279000     -1.511607000
C        3.009403000     -1.127863000      1.630588000
C       -2.363828000      1.586760000     -0.475169000
H       -2.736125000      1.643920000     -1.504828000
H       -3.079916000      2.112857000      0.168742000
C        0.927451000      5.750019000     -0.269935000
H        1.492874000      6.676807000     -0.231120000
C        2.494039000      1.444548000      0.278304000
H        2.806196000      1.688607000      1.300921000
H        3.296641000      1.761883000     -0.399060000
C        0.853023000      3.361054000     -0.161882000
C       -2.797667000     -0.246435000      1.813828000
C        1.596000000      4.533332000     -0.107676000
H        2.669342000      4.501198000      0.058299000
C       -1.210807000      4.619838000     -0.533968000
H       -2.284186000      4.653779000     -0.699319000
C       -0.558116000      3.404466000     -0.371194000
C       -3.254463000     -1.133650000     -1.174352000
C       -0.451875000      5.792368000     -0.480065000
H       -0.946224000      6.751655000     -0.604854000
C       -2.472289000     -1.606713000      2.443095000
H       -1.404007000     -1.832711000      2.369712000
H       -2.752361000     -1.584945000      3.503899000
H       -3.015346000     -2.430032000      1.973871000
C       -4.294703000      0.037101000      1.934784000
H       -4.899409000     -0.772932000      1.517361000
H       -4.559756000      0.124630000      2.996015000
H       -4.587488000      0.973797000      1.448666000
C       -2.006534000      0.826503000      2.577026000
H       -0.928615000      0.641320000      2.517773000
H       -2.194572000      1.839881000      2.209548000
H       -2.299180000      0.798691000      3.633914000
C       -2.427848000     -1.182874000     -2.467894000
H       -1.494278000     -1.733547000     -2.315072000
H       -3.002729000     -1.699269000     -3.246824000
H       -2.187632000     -0.181786000     -2.844910000
C       -4.595038000     -0.448024000     -1.455160000
H       -5.143769000     -1.043898000     -2.195456000
H       -5.226749000     -0.370761000     -0.567825000
H       -4.476893000      0.553774000     -1.878504000
C       -3.504059000     -2.560778000     -0.682811000
H       -3.928002000     -3.155556000     -1.500835000
H       -2.580165000     -3.047371000     -0.361865000
H       -4.218788000     -2.585282000      0.145488000
C        3.130663000     -2.646067000      1.490710000
H        3.440534000     -3.070659000      2.453786000
H        2.178713000     -3.107918000      1.212747000
H        3.887789000     -2.927768000      0.752928000
C        2.060746000     -0.812899000      2.796684000
H        1.902684000      0.264135000      2.926289000
H        1.084196000     -1.285062000      2.642028000
H        2.487008000     -1.199676000      3.730790000
C        4.387906000     -0.526882000      1.919229000
H        4.785786000     -0.982484000      2.834896000
H        5.108139000     -0.720211000      1.121276000
H        4.351539000      0.552793000      2.091336000
C        2.547300000     -2.298963000     -1.882627000
H        1.460554000     -2.416151000     -1.911202000
H        2.942076000     -2.532024000     -2.879600000
H        2.946250000     -3.042905000     -1.189061000
C        2.341868000      0.077610000     -2.560573000
H        2.720840000     -0.202941000     -3.550913000
H        1.249424000      0.000125000     -2.580715000
H        2.601923000      1.127292000     -2.392304000
C        4.470052000     -0.733697000     -1.510014000
H        4.943318000     -1.484610000     -0.871078000
H        4.844993000     -0.893076000     -2.528881000
H        4.809042000      0.256968000     -1.189218000
H       -0.073651000     -2.271826000      0.409567000
O       -0.440078000     -3.907287000     -1.753212000
N       -0.254955000     -4.223049000     -0.591320000
N       -0.083474000     -3.854953000      0.501115000
78
Int1
Ni      -0.012429000     -0.780573000     -0.045814000
B       -0.045763000      1.123705000      0.094892000
P        2.181268000     -0.339659000      0.027718000
P       -2.189800000     -0.400797000     -0.047797000
N        1.068037000      2.015727000      0.237993000
N       -1.184371000      1.987002000     -0.059053000
C        2.866248000     -0.532424000     -1.722343000
C        3.291794000     -1.109520000      1.350076000
C       -2.475685000      1.429721000     -0.342977000
H       -2.772135000      1.603372000     -1.384549000
H       -3.268577000      1.829225000      0.301621000
C        0.591636000      5.717400000      0.134754000
H        1.112080000      6.668913000      0.196208000
C        2.395628000      1.496299000      0.382630000
H        2.782335000      1.647180000      1.396953000
H        3.106591000      1.954543000     -0.316001000
C        0.632075000      3.326740000      0.173049000
C       -2.931102000     -0.688615000      1.663133000
C        1.319975000      4.530709000      0.255170000
H        2.395409000      4.545992000      0.409392000
C       -1.492500000      4.493888000     -0.145001000
H       -2.567480000      4.480525000     -0.302533000
C       -0.778828000      3.308572000     -0.023337000
C       -3.167947000     -1.225050000     -1.433178000
C       -0.790310000      5.699381000     -0.062602000
H       -1.330976000      6.637025000     -0.154857000
C       -2.535683000     -2.085369000      2.152163000
H       -1.449779000     -2.184226000      2.226238000
H       -2.954742000     -2.245633000      3.153268000
H       -2.897174000     -2.888331000      1.507304000
C       -4.451376000     -0.531723000      1.703842000
H       -4.958520000     -1.323337000      1.145892000
H       -4.789382000     -0.599343000      2.745397000
H       -4.785865000      0.435979000      1.315336000
C       -2.281650000      0.338006000      2.602443000
H       -1.188917000      0.265831000      2.580383000
H       -2.556366000      1.370429000      2.365883000
H       -2.614453000      0.135274000      3.627831000
C       -2.258388000     -1.093282000     -2.664846000
H       -1.335055000     -1.661783000     -2.521020000
H       -2.779551000     -1.495279000     -3.542802000
H       -2.001993000     -0.050005000     -2.885111000
C       -4.516700000     -0.557582000     -1.719760000
H       -4.988937000     -1.076041000     -2.563603000
H       -5.207094000     -0.616273000     -0.875780000
H       -4.416802000      0.493115000     -2.007549000
C       -3.382351000     -2.711358000     -1.137763000
H       -3.797157000     -3.191363000     -2.032982000
H       -2.440069000     -3.209174000     -0.896983000
H       -4.097093000     -2.871062000     -0.324853000
C        3.575506000     -2.582328000      1.049655000
H        4.051130000     -3.036513000      1.927745000
H        2.669887000     -3.156614000      0.837444000
H        4.269679000     -2.696115000      0.211873000
C        2.482852000     -0.992309000      2.650538000
H        2.242420000      0.048070000      2.897530000
H        1.541959000     -1.547826000      2.598812000
H        3.068010000     -1.403566000      3.481901000
C        4.628343000     -0.380761000      1.540001000
H        5.181758000     -0.879392000      2.345450000
H        5.256730000     -0.411470000      0.648203000
H        4.508428000      0.664707000      1.837717000
C        2.622952000     -1.966799000     -2.205549000
H        1.574775000     -2.259617000     -2.098031000
H        2.897781000     -2.031524000     -3.266038000
H        3.229125000     -2.697936000     -1.665610000
C        2.027121000      0.412858000     -2.596640000
H        2.351228000      0.309856000     -3.639536000
H        0.961912000      0.159775000     -2.548694000
H        2.135901000      1.465845000     -2.318072000
C        4.348426000     -0.186083000     -1.866446000
H        4.988683000     -0.920799000     -1.370238000
H        4.613245000     -0.196272000     -2.931168000
H        4.597318000      0.807939000     -1.480736000
H        0.417212000     -2.750389000      1.421056000
O       -0.153361000     -2.621804000     -0.698890000
N        0.106004000     -3.752272000     -0.107131000
N        0.418333000     -3.745762000      1.103313000
78
Int1'
Ni      -0.010255000     -0.735764000      0.070217000
B        0.068192000      1.163200000     -0.011110000
P       -2.174110000     -0.248726000     -0.024847000
P        2.164110000     -0.411571000      0.082045000
N       -1.017198000      2.078746000     -0.215777000
N        1.224744000      1.998999000      0.160362000
C       -2.914748000     -0.382061000      1.703987000
C       -3.226661000     -1.086696000     -1.346594000
C        2.506876000      1.403899000      0.414980000
H        2.828012000      1.548396000      1.453755000
H        3.297529000      1.795623000     -0.237504000
C       -0.435204000      5.767841000     -0.231061000
H       -0.925223000      6.730425000     -0.346857000
C       -2.341291000      1.577133000     -0.449522000
H       -2.640846000      1.694737000     -1.497566000
H       -3.099822000      2.069670000      0.171998000
C       -0.546063000      3.378693000     -0.179667000
C        2.856060000     -0.696398000     -1.648106000
C       -1.193803000      4.598023000     -0.331005000
H       -2.262292000      4.637723000     -0.524209000
C        1.601152000      4.497705000      0.165507000
H        2.669858000      4.460029000      0.358142000
C        0.857788000      3.328832000      0.065748000
C        3.119951000     -1.309877000      1.432429000
C        0.938229000      5.718712000      0.013173000
H        1.503350000      6.643512000      0.087007000
C        2.376979000     -2.064540000     -2.147104000
H        1.286212000     -2.146156000     -2.114486000
H        2.697410000     -2.195117000     -3.188258000
H        2.785293000     -2.896351000     -1.569746000
C        4.379636000     -0.604930000     -1.726663000
H        4.867226000     -1.419944000     -1.184712000
H        4.690513000     -0.680109000     -2.776274000
H        4.762683000      0.346012000     -1.340733000
C        2.228758000      0.375852000     -2.551131000
H        1.134920000      0.337104000     -2.516210000
H        2.540764000      1.392388000     -2.292787000
H        2.541297000      0.188569000     -3.585796000
C        2.227255000     -1.170899000      2.675023000
H        1.266714000     -1.673226000      2.521384000
H        2.725016000     -1.635819000      3.535308000
H        2.030887000     -0.123727000      2.933622000
C        4.500417000     -0.715521000      1.723400000
H        4.963062000     -1.282283000      2.541248000
H        5.173975000     -0.773715000      0.865654000
H        4.449066000      0.328513000      2.047020000
C        3.250549000     -2.795135000      1.087996000
H        3.628402000     -3.331780000      1.967421000
H        2.280948000     -3.223645000      0.817559000
H        3.960143000     -2.966775000      0.273205000
C       -3.581785000     -2.520558000     -0.946560000
H       -4.026410000     -3.025465000     -1.813250000
H       -2.703972000     -3.099163000     -0.650682000
H       -4.321431000     -2.550661000     -0.141065000
C       -2.306126000     -1.127591000     -2.575547000
H       -1.975465000     -0.127095000     -2.879163000
H       -1.422510000     -1.743274000     -2.376354000
H       -2.847094000     -1.567840000     -3.422508000
C       -4.513857000     -0.329374000     -1.690075000
H       -5.038766000     -0.876383000     -2.483354000
H       -5.197453000     -0.252451000     -0.841145000
H       -4.326196000      0.678899000     -2.070090000
C       -2.635251000     -1.790362000      2.243404000
H       -1.578873000     -2.058321000      2.141757000
H       -2.906343000     -1.825668000      3.306099000
H       -3.216998000     -2.558507000      1.729206000
C       -2.146266000      0.622760000      2.574935000
H       -2.503515000      0.541006000      3.608944000
H       -1.070782000      0.413997000      2.570009000
H       -2.287968000      1.660371000      2.256864000
C       -4.410954000     -0.080134000      1.768382000
H       -5.001913000     -0.830466000      1.236418000
H       -4.736437000     -0.092380000      2.816182000
H       -4.658981000      0.906491000      1.362934000
H       -0.017216000     -4.801283000      0.596040000
O        0.016208000     -2.661772000      0.388598000
N       -0.318184000     -3.439521000     -0.619490000
N       -0.303663000     -4.667382000     -0.396222000
100
Int1'·HBpin
Ni       0.562783000     -0.047034000      0.480240000
B        2.315099000      0.126102000     -0.247996000
P        1.152761000     -2.179210000      0.308035000
P        0.758278000      2.140933000      0.358532000
N        3.293175000     -0.906600000     -0.437967000
N        2.934172000      1.314827000     -0.766839000
C        0.394963000     -2.897140000     -1.264392000
C        0.951247000     -3.310360000      1.801987000
C        2.215760000      2.558716000     -0.747577000
H        1.863925000      2.845878000     -1.746063000
H        2.809200000      3.390584000     -0.347182000
C        6.597014000     -0.155006000     -2.007451000
H        7.542255000     -0.596265000     -2.310599000
C        3.000531000     -2.250308000     -0.027826000
H        3.542321000     -2.526889000      0.884454000
H        3.241496000     -2.992502000     -0.799441000
C        4.425043000     -0.376794000     -1.029929000
C        1.253052000      2.831904000      2.043027000
C        5.625807000     -0.962908000     -1.409193000
H        5.803386000     -2.021626000     -1.241251000
C        5.168660000      1.807226000     -1.840585000
H        4.993491000      2.866259000     -2.009115000
C        4.196692000      1.014437000     -1.244053000
C       -0.688978000      3.049530000     -0.426969000
C        6.372520000      1.206258000     -2.219200000
H        7.144490000      1.810831000     -2.686777000
C        0.280659000      2.285842000      3.094401000
H        0.267689000      1.191874000      3.096039000
H        0.601947000      2.623961000      4.087470000
H       -0.745765000      2.625736000      2.944226000
C        1.289306000      4.358907000      2.090014000
H        0.293298000      4.795172000      1.978169000
H        1.679092000      4.680180000      3.064048000
H        1.942438000      4.784776000      1.320739000
C        2.647928000      2.274529000      2.359795000
H        2.656212000      1.179586000      2.339930000
H        3.419261000      2.632501000      1.671331000
H        2.932312000      2.595548000      3.369492000
C       -1.105240000      2.143487000     -1.595914000
H       -1.414736000      1.161039000     -1.226998000
H       -1.959120000      2.590689000     -2.117535000
H       -0.297342000      2.005321000     -2.324809000
C       -0.344349000      4.444747000     -0.954221000
H       -1.238943000      4.871334000     -1.425020000
H       -0.034544000      5.130223000     -0.162307000
H        0.440866000      4.426774000     -1.716501000
C       -1.856859000      3.136437000      0.557311000
H       -2.744675000      3.489096000      0.020617000
H       -2.086281000      2.153941000      0.978831000
H       -1.660998000      3.841706000      1.370449000
C       -0.512484000     -3.720589000      1.981861000
H       -0.620621000     -4.220891000      2.952205000
H       -1.181421000     -2.857085000      1.985072000
H       -0.840074000     -4.427749000      1.213996000
C        1.370312000     -2.433370000      2.992091000
H        2.395031000     -2.056236000      2.889952000
H        0.690375000     -1.582609000      3.102764000
H        1.328360000     -3.028049000      3.913328000
C        1.828807000     -4.566217000      1.756900000
H        1.648605000     -5.148217000      2.669406000
H        1.599726000     -5.212979000      0.907268000
H        2.898198000     -4.336081000      1.733250000
C       -1.115256000     -2.643661000     -1.213667000
H       -1.326366000     -1.587130000     -1.023681000
H       -1.561885000     -2.924615000     -2.175911000
H       -1.614356000     -3.221053000     -0.432724000
C        0.966878000     -2.091241000     -2.439909000
H        0.484015000     -2.428808000     -3.365476000
H        0.769116000     -1.019798000     -2.326441000
H        2.045957000     -2.222735000     -2.564678000
C        0.679756000     -4.382149000     -1.479972000
H        0.203828000     -5.006837000     -0.719535000
H        0.275872000     -4.689199000     -2.453038000
H        1.752259000     -4.604180000     -1.489233000
H       -3.223367000      0.091080000      2.100233000
O       -1.306348000     -0.074980000      1.076268000
N       -1.471049000     -0.496091000      2.317031000
N       -2.608193000     -0.355869000      2.808339000
B       -4.976512000      1.428312000      0.314659000
O       -5.588147000      0.262343000      0.663755000
O       -4.566036000      1.478315000     -0.985075000
C       -5.418917000     -0.654548000     -0.446772000
C       -5.120253000      0.313695000     -1.645222000
H       -4.828640000      2.330148000      1.078908000
C       -4.104515000     -0.208054000     -2.644185000
H       -3.146491000     -0.423843000     -2.168350000
H       -4.470026000     -1.121549000     -3.124360000
H       -3.936471000      0.540385000     -3.424466000
C       -6.377255000      0.787298000     -2.365878000
H       -6.109010000      1.594603000     -3.053523000
H       -6.840587000     -0.017936000     -2.943515000
H       -7.114706000      1.178678000     -1.658550000
C       -6.687907000     -1.474401000     -0.590308000
H       -6.624656000     -2.134959000     -1.461213000
H       -6.820997000     -2.098429000      0.298189000
H       -7.572327000     -0.842315000     -0.693650000
C       -4.243209000     -1.555689000     -0.094733000
H       -4.449313000     -2.053287000      0.857581000
H       -4.090068000     -2.324377000     -0.858105000
H       -3.318456000     -0.983406000      0.023449000
100
TS2
Ni       0.327928000     -0.019840000      0.385821000
B        2.212165000     -0.056471000      0.037839000
P        0.721171000     -2.209964000      0.133858000
P        0.750027000      2.201232000      0.145622000
N        3.089700000     -1.197011000      0.012644000
N        3.068407000      1.051964000     -0.267554000
C        0.272176000     -2.641310000     -1.651667000
C        0.072254000     -3.455632000      1.393128000
C        2.519914000      2.357906000     -0.466275000
H        2.532250000      2.630588000     -1.526673000
H        3.064528000      3.135484000      0.082398000
C        6.710367000     -0.828362000     -0.814685000
H        7.639492000     -1.375975000     -0.944707000
C        2.565078000     -2.517881000      0.192412000
H        2.856101000     -2.954045000      1.154811000
H        2.882768000     -3.208682000     -0.599534000
C        4.375012000     -0.800272000     -0.304331000
C        0.823425000      3.100665000      1.804358000
C        5.549945000     -1.523828000     -0.463357000
H        5.563391000     -2.600504000     -0.317727000
C        5.517587000      1.292248000     -0.840174000
H        5.505309000      2.368487000     -0.988724000
C        4.359514000      0.610322000     -0.489383000
C       -0.185374000      3.187220000     -1.179654000
C        6.694325000      0.555237000     -1.000363000
H        7.610736000      1.069991000     -1.274755000
C       -0.531286000      3.010715000      2.511165000
H       -0.855890000      1.974273000      2.622074000
H       -0.430823000      3.435919000      3.517791000
H       -1.315149000      3.568435000      1.996163000
C        1.248580000      4.565776000      1.697797000
H        0.499441000      5.172180000      1.181216000
H        1.357628000      4.977108000      2.709136000
H        2.209879000      4.698504000      1.191175000
C        1.844458000      2.314578000      2.640877000
H        1.537324000      1.268854000      2.753454000
H        2.852741000      2.330016000      2.214880000
H        1.899613000      2.759078000      3.642207000
C       -0.453532000      2.166473000     -2.293643000
H       -1.137255000      1.384796000     -1.950086000
H       -0.920735000      2.673385000     -3.147916000
H        0.472052000      1.699768000     -2.653103000
C        0.612847000      4.367544000     -1.750217000
H       -0.045597000      4.935614000     -2.419057000
H        0.963924000      5.056671000     -0.978112000
H        1.472534000      4.055189000     -2.348636000
C       -1.514921000      3.725680000     -0.652134000
H       -2.107495000      4.090651000     -1.500331000
H       -2.105790000      2.960786000     -0.152254000
H       -1.369912000      4.568847000      0.029861000
C       -1.453080000     -3.536309000      1.308903000
H       -1.833809000     -4.101517000      2.168197000
H       -1.910536000     -2.545552000      1.326746000
H       -1.783233000     -4.056930000      0.404143000
C        0.481465000     -2.878754000      2.758489000
H        1.569225000     -2.860047000      2.888240000
H        0.099851000     -1.866107000      2.909582000
H        0.070631000     -3.517350000      3.550070000
C        0.674557000     -4.858311000      1.260427000
H        0.331506000     -5.462016000      2.110129000
H        0.362776000     -5.374718000      0.351211000
H        1.768510000     -4.853667000      1.294180000
C       -1.167917000     -2.186828000     -1.899312000
H       -1.326529000     -1.150951000     -1.580573000
H       -1.388494000     -2.254619000     -2.971974000
H       -1.889704000     -2.815352000     -1.373933000
C        1.192841000     -1.810836000     -2.557722000
H        0.912385000     -1.994621000     -3.602148000
H        1.085038000     -0.739166000     -2.362335000
H        2.250246000     -2.069731000     -2.450018000
C        0.416728000     -4.120613000     -2.006048000
H       -0.324715000     -4.737218000     -1.491583000
H        0.251954000     -4.247784000     -3.083354000
H        1.413287000     -4.514099000     -1.780350000
H       -3.205139000     -0.488742000      2.511190000
O       -1.596523000     -0.138687000      1.022452000
N       -1.367435000     -0.216319000      2.337016000
N       -2.342506000     -0.417065000      3.080290000
B       -3.396693000      0.953988000      0.562086000
O       -4.520277000      0.259248000      0.991753000
O       -3.294288000      0.949174000     -0.823401000
C       -5.048212000     -0.447261000     -0.144838000
C       -4.537191000      0.431714000     -1.331370000
H       -2.948315000      1.802433000      1.271237000
C       -4.279376000     -0.321479000     -2.622728000
H       -3.553387000     -1.123261000     -2.485435000
H       -5.207952000     -0.754128000     -3.009867000
H       -3.885723000      0.366269000     -3.377795000
C       -5.436988000      1.635623000     -1.600668000
H       -4.914728000      2.319859000     -2.276086000
H       -6.383722000      1.345523000     -2.066647000
H       -5.652793000      2.176316000     -0.674229000
C       -6.557954000     -0.524788000     -0.010739000
H       -7.004940000     -0.974317000     -0.903802000
H       -6.819767000     -1.149407000      0.848806000
H       -7.000224000      0.461445000      0.145174000
C       -4.437841000     -1.842424000     -0.136370000
H       -4.679706000     -2.331516000      0.812423000
H       -4.820881000     -2.465158000     -0.950738000
H       -3.352354000     -1.770121000     -0.213332000
100
Int2
Ni       0.261290000     -0.016018000      0.365414000
B        2.146174000     -0.083543000      0.049274000
P        0.621733000     -2.223771000      0.131179000
P        0.726845000      2.210856000      0.123405000
N        3.005632000     -1.236134000      0.060863000
N        3.020485000      1.007012000     -0.263156000
C        0.211616000     -2.651361000     -1.664889000
C       -0.065765000     -3.459248000      1.381276000
C        2.494112000      2.315091000     -0.499427000
H        2.502873000      2.553591000     -1.568353000
H        3.053572000      3.100792000      0.022222000
C        6.642890000     -0.933741000     -0.718292000
H        7.565940000     -1.496489000     -0.824325000
C        2.459782000     -2.548999000      0.233372000
H        2.726038000     -2.987210000      1.201683000
H        2.786840000     -3.243579000     -0.550999000
C        4.301503000     -0.862918000     -0.244363000
C        0.844506000      3.089428000      1.791998000
C        5.467806000     -1.606314000     -0.372098000
H        5.463507000     -2.680187000     -0.206909000
C        5.481381000      1.202848000     -0.801327000
H        5.486492000      2.276003000     -0.970809000
C        4.308772000      0.543212000     -0.456185000
C       -0.171266000      3.241250000     -1.194087000
C        6.649427000      0.446466000     -0.929297000
H        7.577138000      0.943003000     -1.199059000
C       -0.496296000      2.994713000      2.521431000
H       -0.798774000      1.956368000      2.663353000
H       -0.391067000      3.448591000      3.514933000
H       -1.301612000      3.515789000      2.001165000
C        1.268081000      4.555197000      1.692664000
H        0.497565000      5.170046000      1.219662000
H        1.419958000      4.948207000      2.705700000
H        2.207356000      4.695527000      1.148186000
C        1.881959000      2.298278000      2.602469000
H        1.600332000      1.242349000      2.684166000
H        2.888901000      2.349099000      2.176801000
H        1.928885000      2.713377000      3.616671000
C       -0.403546000      2.257523000     -2.349422000
H       -1.090952000      1.460911000     -2.049016000
H       -0.854004000      2.794504000     -3.194379000
H        0.533484000      1.813718000     -2.708026000
C        0.647943000      4.436773000     -1.699787000
H        0.033708000      4.985545000     -2.424510000
H        0.914719000      5.138333000     -0.906432000
H        1.562685000      4.145538000     -2.222553000
C       -1.518446000      3.763030000     -0.695316000
H       -2.055625000      4.205193000     -1.543763000
H       -2.143470000      2.970103000     -0.284796000
H       -1.399145000      4.549841000      0.056005000
C       -1.591327000     -3.517568000      1.279608000
H       -1.989600000     -4.070855000      2.138708000
H       -2.040214000     -2.522717000      1.281636000
H       -1.917462000     -4.041948000      0.376208000
C        0.338368000     -2.897308000      2.754081000
H        1.424215000     -2.901231000      2.898734000
H       -0.024927000     -1.878002000      2.904659000
H       -0.095308000     -3.531397000      3.536981000
C        0.514613000     -4.871240000      1.247814000
H        0.155011000     -5.471942000      2.092687000
H        0.199879000     -5.378606000      0.334625000
H        1.608243000     -4.885817000      1.289131000
C       -1.234625000     -2.235486000     -1.941235000
H       -1.452885000     -1.218098000     -1.597989000
H       -1.418571000     -2.276639000     -3.022133000
H       -1.947032000     -2.912374000     -1.464863000
C        1.130398000     -1.789356000     -2.543380000
H        0.886200000     -1.982074000     -3.595139000
H        0.978004000     -0.722232000     -2.352462000
H        2.192720000     -2.011586000     -2.404651000
C        0.403667000     -4.123484000     -2.028446000
H       -0.335496000     -4.763524000     -1.540547000
H        0.267932000     -4.241791000     -3.110722000
H        1.403106000     -4.497764000     -1.783932000
H       -3.362630000     -0.152934000      2.604743000
O       -1.697304000     -0.118268000      1.041697000
N       -1.491446000     -0.226630000      2.412252000
N       -2.478004000     -0.223660000      3.142286000
B       -2.956980000      0.715201000      0.561840000
O       -4.227511000      0.143132000      0.972585000
O       -2.910947000      0.643349000     -0.875605000
C       -4.891818000     -0.377673000     -0.171921000
C       -4.248732000      0.459831000     -1.327528000
H       -2.782460000      1.795739000      1.107239000
C       -4.231466000     -0.235791000     -2.678575000
H       -3.692616000     -1.183991000     -2.638531000
H       -5.250557000     -0.429996000     -3.030234000
H       -3.735535000      0.402713000     -3.417080000
C       -4.895335000      1.838991000     -1.469520000
H       -4.278827000      2.446472000     -2.139226000
H       -5.905267000      1.783712000     -1.888568000
H       -4.944764000      2.347204000     -0.501871000
C       -6.389619000     -0.174313000     -0.003150000
H       -6.932581000     -0.464093000     -0.909688000
H       -6.756637000     -0.793944000      0.821609000
H       -6.624890000      0.865999000      0.231125000
C       -4.581776000     -1.867636000     -0.280897000
H       -4.860418000     -2.355137000      0.658912000
H       -5.131160000     -2.353090000     -1.094553000
H       -3.512979000     -2.016046000     -0.435918000
100
TS3
Ni       0.269386000      0.023483000      0.375823000
B        2.098018000     -0.152808000     -0.156649000
P        0.512058000     -2.197564000      0.315501000
P        0.880218000      2.185374000      0.166715000
N        2.900984000     -1.344315000     -0.172455000
N        2.980307000      0.877184000     -0.625542000
C       -0.155592000     -2.848578000     -1.321873000
C       -0.069608000     -3.188517000      1.806086000
C        2.516943000      2.227093000     -0.747093000
H        2.363826000      2.512434000     -1.794189000
H        3.206689000      2.953769000     -0.300124000
C        6.459382000     -1.254521000     -1.295451000
H        7.344203000     -1.865089000     -1.451277000
C        2.337643000     -2.602478000      0.221179000
H        2.714382000     -2.937610000      1.194659000
H        2.533834000     -3.400348000     -0.505936000
C        4.174667000     -1.050055000     -0.622048000
C        1.345046000      2.893423000      1.859179000
C        5.292357000     -1.852468000     -0.812077000
H        5.257673000     -2.915136000     -0.588327000
C        5.387444000      0.927715000     -1.391330000
H        5.423267000      1.989962000     -1.616877000
C        4.222492000      0.342776000     -0.911752000
C       -0.159368000      3.373632000     -0.867019000
C        6.506381000      0.111743000     -1.579099000
H        7.426952000      0.550016000     -1.953903000
C        0.173981000      2.672391000      2.818763000
H       -0.012483000      1.605882000      2.957900000
H        0.423275000      3.100353000      3.797810000
H       -0.755586000      3.135915000      2.478845000
C        1.726722000      4.373197000      1.839037000
H        0.866282000      5.013492000      1.627107000
H        2.103920000      4.654681000      2.830237000
H        2.516443000      4.599291000      1.115019000
C        2.531804000      2.068962000      2.379664000
H        2.302647000      0.997972000      2.395307000
H        3.444232000      2.211668000      1.793390000
H        2.749264000      2.381023000      3.408692000
C       -0.507623000      2.573771000     -2.131426000
H       -1.115453000      1.697989000     -1.891257000
H       -1.096461000      3.212502000     -2.802671000
H        0.385193000      2.260206000     -2.684584000
C        0.576814000      4.653956000     -1.277958000
H       -0.077838000      5.224531000     -1.948760000
H        0.816410000      5.301395000     -0.433466000
H        1.500354000      4.455829000     -1.830324000
C       -1.445788000      3.737821000     -0.124489000
H       -2.099618000      4.303022000     -0.800192000
H       -1.998896000      2.851014000      0.192679000
H       -1.248974000      4.374532000      0.744050000
C       -1.600085000     -3.245048000      1.835568000
H       -1.926447000     -3.582722000      2.827048000
H       -2.060421000     -2.274912000      1.634142000
H       -1.987843000     -3.962722000      1.105768000
C        0.445013000     -2.394324000      3.016186000
H        1.537461000     -2.304041000      3.019424000
H        0.015963000     -1.390501000      3.049996000
H        0.157477000     -2.916369000      3.937346000
C        0.500177000     -4.609613000      1.876300000
H        0.140513000     -5.079564000      2.800387000
H        0.177698000     -5.240577000      1.046270000
H        1.593926000     -4.626116000      1.915878000
C       -1.591759000     -2.348004000     -1.485321000
H       -1.651527000     -1.256359000     -1.449711000
H       -1.966526000     -2.680846000     -2.462398000
H       -2.267668000     -2.728044000     -0.718750000
C        0.693030000     -2.214550000     -2.433193000
H        0.265299000     -2.499778000     -3.402208000
H        0.681331000     -1.121159000     -2.370595000
H        1.735908000     -2.546018000     -2.423793000
C       -0.112996000     -4.370630000     -1.448344000
H       -0.816929000     -4.853463000     -0.765535000
H       -0.406021000     -4.651109000     -2.467811000
H        0.884996000     -4.785559000     -1.271338000
H       -3.336794000      0.967414000      2.260285000
O       -1.638370000      0.035732000      1.009931000
N       -1.711075000      0.123135000      2.668309000
N       -2.712624000      0.577945000      3.087572000
B       -2.903809000      0.349419000      0.394569000
O       -3.863273000     -0.734470000      0.427723000
O       -2.816445000      0.776891000     -0.978330000
C       -4.835663000     -0.437176000     -0.558854000
C       -4.124082000      0.637561000     -1.517477000
H       -3.426200000      1.350415000      1.079355000
C       -3.976052000      0.187460000     -2.966663000
H       -3.434837000     -0.757090000     -3.043287000
H       -4.948396000      0.075567000     -3.457291000
H       -3.404589000      0.942468000     -3.516821000
C       -4.791511000      2.014885000     -1.505992000
H       -4.212583000      2.690587000     -2.143997000
H       -5.816742000      1.984053000     -1.888445000
H       -4.807634000      2.442547000     -0.500657000
C       -6.089181000      0.098420000      0.138342000
H       -6.886973000      0.346088000     -0.569881000
H       -6.467160000     -0.672477000      0.817530000
H       -5.869098000      0.985414000      0.737508000
C       -5.201971000     -1.744054000     -1.256820000
H       -5.577866000     -2.448417000     -0.507668000
H       -5.984019000     -1.601835000     -2.010283000
H       -4.335963000     -2.203523000     -1.736090000
100
6a-Bpin (NiOBpin)·H2·N2
Ni       0.338881000      0.028838000      0.101719000
B        2.214115000     -0.062802000     -0.208465000
P        0.650560000     -2.159729000      0.094323000
P        0.856129000      2.174877000      0.057558000
N        3.061445000     -1.220935000     -0.118427000
N        3.113258000      1.020064000     -0.500913000
C        0.200808000     -2.949141000     -1.557985000
C       -0.077578000     -3.054704000      1.582552000
C        2.605407000      2.358981000     -0.605256000
H        2.585894000      2.711336000     -1.643569000
H        3.190444000      3.078633000     -0.018781000
C        6.756418000     -0.939581000     -0.580721000
H        7.683426000     -1.506010000     -0.583965000
C        2.496689000     -2.492799000      0.234148000
H        2.756242000     -2.785100000      1.259257000
H        2.818441000     -3.301105000     -0.434300000
C        4.378535000     -0.857080000     -0.328712000
C        0.971673000      2.819219000      1.828292000
C        5.551053000     -1.601359000     -0.327694000
H        5.528705000     -2.669975000     -0.132009000
C        5.613140000      1.193511000     -0.828878000
H        5.637570000      2.262367000     -1.022990000
C        4.409921000      0.546963000     -0.577251000
C       -0.158031000      3.290568000     -1.067424000
C        6.786893000      0.433822000     -0.826739000
H        7.737192000      0.923201000     -1.020799000
C       -0.354217000      2.530412000      2.544631000
H       -0.707699000      1.513926000      2.349369000
H       -0.210945000      2.654960000      3.625324000
H       -1.149227000      3.214476000      2.240190000
C        1.318003000      4.303612000      1.938317000
H        0.516309000      4.940842000      1.554462000
H        1.457914000      4.561712000      2.995785000
H        2.245719000      4.561584000      1.416339000
C        2.068567000      1.984736000      2.507172000
H        1.832460000      0.915649000      2.474537000
H        3.056405000      2.126340000      2.057566000
H        2.138317000      2.284767000      3.560044000
C       -0.385884000      2.445651000     -2.330024000
H       -1.003387000      1.568576000     -2.111122000
H       -0.908333000      3.051659000     -3.081846000
H        0.556708000      2.107394000     -2.777617000
C        0.536977000      4.601925000     -1.445374000
H       -0.137337000      5.185357000     -2.085195000
H        0.778424000      5.219806000     -0.577400000
H        1.456556000      4.440238000     -2.015924000
C       -1.509905000      3.592210000     -0.418451000
H       -2.180828000      4.026046000     -1.169516000
H       -1.978394000      2.686044000     -0.028204000
H       -1.416803000      4.315904000      0.396405000
C       -1.597001000     -3.162766000      1.434058000
H       -2.027520000     -3.495215000      2.386921000
H       -2.039888000     -2.194884000      1.184386000
H       -1.881548000     -3.898633000      0.676100000
C        0.233894000     -2.119611000      2.761418000
H        1.311199000     -1.972670000      2.902748000
H       -0.231798000     -1.140877000      2.610566000
H       -0.163273000     -2.555431000      3.686902000
C        0.522955000     -4.436492000      1.851763000
H        0.074014000     -4.843292000      2.766947000
H        0.322345000     -5.147935000      1.047590000
H        1.604565000     -4.401863000      2.014753000
C       -1.238654000     -2.572522000     -1.920577000
H       -1.402189000     -1.492119000     -1.894120000
H       -1.452714000     -2.924776000     -2.937887000
H       -1.968786000     -3.037605000     -1.254557000
C        1.131147000     -2.304897000     -2.596484000
H        0.856222000     -2.672351000     -3.592844000
H        1.029475000     -1.214331000     -2.596409000
H        2.186425000     -2.545664000     -2.435263000
C        0.362484000     -4.469012000     -1.586760000
H       -0.380305000     -4.967178000     -0.957230000
H        0.209782000     -4.826748000     -2.612930000
H        1.358418000     -4.797938000     -1.271882000
H       -3.959313000      2.791136000      2.216954000
O       -1.507934000      0.104368000      0.624776000
N       -3.261601000     -0.867534000      3.478009000
N       -2.626987000      0.016236000      3.650945000
B       -2.666571000      0.133547000      0.015569000
O       -3.907900000      0.025588000      0.674071000
O       -2.880660000      0.261317000     -1.371567000
C       -4.901148000     -0.239395000     -0.316191000
C       -4.283791000      0.414994000     -1.597474000
H       -3.943314000      2.111978000      1.904560000
C       -4.651175000     -0.267700000     -2.904027000
H       -4.313964000     -1.306595000     -2.919866000
H       -5.733614000     -0.247207000     -3.069568000
H       -4.171675000      0.252932000     -3.739224000
C       -4.578597000      1.909732000     -1.687446000
H       -3.948417000      2.348746000     -2.466775000
H       -5.625267000      2.106273000     -1.940469000
H       -4.348051000      2.409519000     -0.742282000
C       -6.224884000      0.355315000      0.133061000
H       -6.993690000      0.234110000     -0.637691000
H       -6.568584000     -0.156463000      1.037452000
H       -6.128220000      1.417688000      0.367033000
C       -5.026213000     -1.756880000     -0.437128000
H       -5.243627000     -2.170835000      0.552018000
H       -5.826254000     -2.054039000     -1.122412000
H       -4.086694000     -2.196008000     -0.785883000
118
Complex 6a-Bpin(NiOBpin)·HBpin
Ni      -0.951939000     -0.142659000      0.216431000
B       -2.804638000      0.068300000     -0.164853000
P       -1.266767000     -1.768353000     -1.246261000
P       -1.437663000      1.620349000      1.458503000
N       -3.552221000     -0.545195000     -1.228738000
N       -3.743738000      0.948367000      0.475193000
C       -1.557731000     -3.438813000     -0.417663000
C       -0.002465000     -1.841157000     -2.640117000
C       -3.307608000      1.791310000      1.552591000
H       -3.676888000      1.443158000      2.525050000
H       -3.626945000      2.833587000      1.426583000
C       -7.127174000      0.351753000     -1.830255000
H       -7.981360000      0.158780000     -2.473168000
C       -2.893157000     -1.447082000     -2.130897000
H       -2.707492000     -0.984294000     -3.108029000
H       -3.457886000     -2.372706000     -2.299494000
C       -4.844042000     -0.053299000     -1.239692000
C       -0.887915000      3.187029000      0.563245000
C       -5.923195000     -0.316281000     -2.073381000
H       -5.829162000     -1.019750000     -2.896179000
C       -6.167543000      1.534900000      0.066392000
H       -6.262071000      2.242265000      0.885829000
C       -4.966305000      0.877625000     -0.166008000
C       -0.913983000      1.576435000      3.263503000
C       -7.247149000      1.261813000     -0.779151000
H       -8.194027000      1.767740000     -0.612743000
C        0.606081000      3.076288000      0.239043000
H        0.863844000      2.105650000     -0.192266000
H        0.877539000      3.855359000     -0.481648000
H        1.237979000      3.216480000      1.118977000
C       -1.165618000      4.480217000      1.328382000
H       -0.552459000      4.558853000      2.230643000
H       -0.911621000      5.335388000      0.689318000
H       -2.217792000      4.588242000      1.613177000
C       -1.656358000      3.197792000     -0.767045000
H       -1.452610000      2.292210000     -1.348917000
H       -2.740236000      3.281058000     -0.638787000
H       -1.324577000      4.060373000     -1.357858000
C       -1.209070000      0.136563000      3.710071000
H       -0.588921000     -0.581215000      3.163693000
H       -0.983147000      0.036529000      4.779862000
H       -2.263264000     -0.132581000      3.572467000
C       -1.668478000      2.556637000      4.165976000
H       -1.290897000      2.452288000      5.191261000
H       -1.526882000      3.598643000      3.870921000
H       -2.743226000      2.354143000      4.199751000
C        0.590853000      1.829943000      3.368416000
H        0.934478000      1.551772000      4.371993000
H        1.145759000      1.233532000      2.640283000
H        0.837807000      2.884959000      3.218370000
C        1.286418000     -2.505412000     -2.151015000
H        2.062051000     -2.376012000     -2.915205000
H        1.645662000     -2.044049000     -1.227828000
H        1.162136000     -3.581354000     -1.995448000
C        0.295597000     -0.365719000     -2.950263000
H       -0.599153000      0.178482000     -3.276327000
H        0.702499000      0.135109000     -2.066163000
H        1.035987000     -0.299449000     -3.756405000
C       -0.494687000     -2.544842000     -3.908067000
H        0.300018000     -2.499046000     -4.663490000
H       -0.728356000     -3.599755000     -3.745140000
H       -1.375052000     -2.063036000     -4.344240000
C       -0.396648000     -3.733313000      0.536599000
H       -0.224067000     -2.913936000      1.239074000
H       -0.631805000     -4.635949000      1.115426000
H        0.540031000     -3.920524000      0.007116000
C       -2.830434000     -3.285515000      0.427715000
H       -2.996963000     -4.216295000      0.984110000
H       -2.731167000     -2.470179000      1.152471000
H       -3.724374000     -3.095991000     -0.173886000
C       -1.730038000     -4.592096000     -1.405506000
H       -0.803329000     -4.808546000     -1.944234000
H       -2.005832000     -5.500554000     -0.855107000
H       -2.520812000     -4.404717000     -2.139673000
O        0.963895000     -0.237891000      0.401316000
B        1.779102000     -0.873980000      1.204374000
O        3.177856000     -0.910794000      1.039886000
O        1.422189000     -1.628976000      2.339738000
C        3.691047000     -1.940624000      1.882960000
C        2.618095000     -2.008961000      3.023036000
B        2.606978000      2.374068000     -2.841540000
O        3.431413000      1.536311000     -3.532641000
O        3.113391000      2.800214000     -1.651092000
C        4.513931000      1.182355000     -2.631925000
C        4.489526000      2.352819000     -1.589475000
H        1.540650000      2.717540000     -3.250784000
C        2.420665000     -3.386246000      3.633317000
H        3.343781000     -3.748384000      4.098433000
H        1.648279000     -3.338222000      4.407654000
H        2.097277000     -4.112422000      2.883871000
C        2.873395000     -0.981817000      4.122396000
H        1.990833000     -0.925443000      4.766513000
H        3.734685000     -1.250279000      4.742227000
H        3.045985000      0.010188000      3.695291000
C        3.745479000     -3.223347000      1.055938000
H        4.341613000     -3.039540000      0.157001000
H        4.197458000     -4.053680000      1.607422000
H        2.741606000     -3.521272000      0.738677000
C        5.087726000     -1.558702000      2.342651000
H        5.479415000     -2.284692000      3.063194000
H        5.766226000     -1.536891000      1.483723000
H        5.098776000     -0.567560000      2.801714000
C        4.804353000      1.941506000     -0.163090000
H        4.713516000      2.812895000      0.493228000
H        4.130734000      1.163059000      0.201795000
H        5.833160000      1.572124000     -0.089955000
C        4.151447000     -0.163696000     -2.021403000
H        3.989567000     -0.882696000     -2.829736000
H        4.954451000     -0.539929000     -1.381912000
H        3.244090000     -0.107073000     -1.415436000
C        5.794459000      1.073338000     -3.438489000
H        6.648071000      0.877930000     -2.781443000
H        5.714421000      0.240892000     -4.144083000
H        5.993870000      1.981909000     -4.010690000
C        5.343694000      3.545420000     -2.004358000
H        5.125970000      4.386102000     -1.339167000
H        6.412156000      3.320829000     -1.936527000
H        5.116283000      3.858462000     -3.028176000
118
TS4
Ni      -0.759187000      0.035239000     -0.047269000
B       -2.653010000     -0.128892000     -0.306959000
P       -1.083849000     -2.183313000      0.205608000
P       -1.396627000      2.221601000     -0.043521000
N       -3.415304000     -1.329367000     -0.528918000
N       -3.638901000      0.915369000     -0.324708000
C       -1.269440000     -2.600558000      2.045206000
C        0.014868000     -3.389608000     -0.736838000
C       -3.273797000      2.267002000     -0.032196000
H       -3.644722000      2.577610000      0.951525000
H       -3.661879000      2.977113000     -0.771852000
C       -7.124841000     -1.223868000     -0.927108000
H       -8.006525000     -1.838046000     -1.086960000
C       -2.785167000     -2.613167000     -0.453012000
H       -2.714144000     -3.103479000     -1.430127000
H       -3.317007000     -3.293562000      0.223758000
C       -4.757477000     -1.026800000     -0.654873000
C       -0.979801000      3.140652000     -1.637858000
C       -5.868936000     -1.834196000     -0.860180000
H       -5.761608000     -2.910191000     -0.966763000
C       -6.150606000      0.979688000     -0.587387000
H       -6.259736000      2.055303000     -0.478964000
C       -4.898544000      0.382348000     -0.520147000
C       -0.975814000      3.222779000      1.499975000
C       -7.263228000      0.158810000     -0.793398000
H       -8.251395000      0.606625000     -0.849216000
C        0.542544000      3.218947000     -1.796848000
H        1.048754000      2.323772000     -1.439547000
H        0.794800000      3.335183000     -2.857319000
H        0.961377000      4.078182000     -1.267582000
C       -1.570335000      4.545998000     -1.757702000
H       -1.119542000      5.241336000     -1.044742000
H       -1.352584000      4.930704000     -2.762128000
H       -2.657130000      4.575113000     -1.630717000
C       -1.560165000      2.246529000     -2.745292000
H       -1.136231000      1.237883000     -2.706246000
H       -2.650566000      2.159228000     -2.689138000
H       -1.311170000      2.680142000     -3.721557000
C       -1.183782000      2.244676000      2.664271000
H       -0.487205000      1.404257000      2.597198000
H       -0.997421000      2.765104000      3.612872000
H       -2.209166000      1.857651000      2.699235000
C       -1.853984000      4.459924000      1.714485000
H       -1.518903000      4.967493000      2.628037000
H       -1.779779000      5.181067000      0.897561000
H       -2.910082000      4.214569000      1.857982000
C        0.488828000      3.655461000      1.454828000
H        0.782156000      4.026666000      2.443904000
H        1.149106000      2.824828000      1.200361000
H        0.647850000      4.468995000      0.742408000
C        1.451055000     -3.295266000     -0.218749000
H        2.102266000     -3.893071000     -0.867321000
H        1.818310000     -2.267701000     -0.239114000
H        1.541039000     -3.699339000      0.794292000
C       -0.044963000     -2.895115000     -2.190542000
H       -1.016643000     -3.099586000     -2.652757000
H        0.162193000     -1.827119000     -2.270633000
H        0.718246000     -3.415662000     -2.778921000
C       -0.457953000     -4.845808000     -0.701190000
H        0.140437000     -5.419815000     -1.420103000
H       -0.322636000     -5.311656000      0.276200000
H       -1.506901000     -4.961004000     -0.993501000
C        0.000146000     -2.185648000      2.789074000
H        0.270077000     -1.144312000      2.597772000
H       -0.164065000     -2.301870000      3.868317000
H        0.852420000     -2.814388000      2.520621000
C       -2.427236000     -1.736725000      2.566922000
H       -2.528444000     -1.901028000      3.646987000
H       -2.233721000     -0.671807000      2.402958000
H       -3.387554000     -1.982423000      2.103700000
C       -1.566526000     -4.072304000      2.337603000
H       -0.695426000     -4.707461000      2.159237000
H       -1.827251000     -4.175236000      3.398549000
H       -2.406475000     -4.469028000      1.758650000
O        1.235807000      0.100185000     -0.077769000
B        2.065949000      0.228462000      0.948322000
O        3.446284000      0.014260000      0.900671000
O        1.687983000      0.562301000      2.257852000
C        3.922676000     -0.128229000      2.240657000
C        2.871485000      0.695547000      3.057028000
B        1.932212000      0.084811000     -2.040834000
O        2.488857000     -1.131367000     -2.417536000
O        2.897972000      1.085007000     -1.996290000
C        3.900999000     -0.981487000     -2.603613000
C        4.104741000      0.587135000     -2.580764000
H        0.794565000      0.300143000     -2.356629000
C        2.582978000      0.163165000      4.450397000
H        3.482156000      0.191851000      5.074810000
H        1.818835000      0.783676000      4.929193000
H        2.211262000     -0.863164000      4.421831000
C        3.225560000      2.176548000      3.131386000
H        2.382376000      2.724411000      3.559680000
H        4.101744000      2.349884000      3.763453000
H        3.426163000      2.582748000      2.135548000
C        3.900207000     -1.616966000      2.577295000
H        4.501867000     -2.157827000      1.840875000
H        4.309218000     -1.819020000      3.572035000
H        2.881480000     -2.010262000      2.531585000
C        5.346973000      0.394601000      2.318070000
H        5.714245000      0.380045000      3.349753000
H        6.005527000     -0.241749000      1.718587000
H        5.422979000      1.413676000      1.933303000
C        5.278902000      1.057331000     -1.736289000
H        5.325858000      2.151101000     -1.759197000
H        5.152916000      0.746033000     -0.698689000
H        6.228380000      0.670991000     -2.122319000
C        4.618659000     -1.723688000     -1.481543000
H        4.326330000     -2.778123000     -1.514329000
H        5.706518000     -1.672236000     -1.597104000
H        4.338216000     -1.315195000     -0.511003000
C        4.255956000     -1.640312000     -3.932027000
H        5.321764000     -1.530472000     -4.158579000
H        4.032881000     -2.710360000     -3.872285000
H        3.676722000     -1.226360000     -4.760034000
C        4.193200000      1.208344000     -3.974275000
H        4.192090000      2.297805000     -3.870598000
H        5.104650000      0.914380000     -4.504388000
H        3.327873000      0.934535000     -4.585083000
118
Int3
Ni      -0.861164000     -0.164250000     -0.275900000
B       -2.610307000      0.222186000      0.414463000
P       -1.396291000     -2.129185000      0.616150000
P       -1.193779000      1.912815000     -1.071467000
N       -3.544035000     -0.706012000      0.989893000
N       -3.346149000      1.451911000      0.319203000
C       -0.580718000     -2.424534000      2.292728000
C       -1.296725000     -3.621346000     -0.538051000
C       -2.762273000      2.601629000     -0.301998000
H       -2.524376000      3.384738000      0.426037000
H       -3.417818000      3.045555000     -1.061985000
C       -7.038100000      0.326683000      1.802211000
H       -7.987868000     -0.028204000      2.192234000
C       -3.222502000     -2.099667000      1.051578000
H       -3.796043000     -2.670719000      0.312004000
H       -3.412633000     -2.544014000      2.036213000
C       -4.759609000     -0.083262000      1.204388000
C       -1.651441000      1.752993000     -2.896880000
C       -5.963519000     -0.561929000      1.704911000
H       -6.064451000     -1.599717000      2.010552000
C       -5.704131000      2.149746000      0.898257000
H       -5.605448000      3.187020000      0.590150000
C       -4.631262000      1.273498000      0.795152000
C        0.010128000      3.329565000     -0.730328000
C       -6.910221000      1.659459000      1.406760000
H       -7.761210000      2.328932000      1.494838000
C       -0.550156000      0.942360000     -3.583634000
H       -0.500927000     -0.066277000     -3.167216000
H       -0.771427000      0.864269000     -4.655870000
H        0.443645000      1.378300000     -3.464485000
C       -1.848602000      3.084888000     -3.617928000
H       -0.905600000      3.624951000     -3.738940000
H       -2.242515000      2.890777000     -4.623519000
H       -2.562540000      3.741086000     -3.109490000
C       -2.950610000      0.937397000     -2.959931000
H       -2.849782000     -0.015086000     -2.428224000
H       -3.812188000      1.468648000     -2.543861000
H       -3.176084000      0.715158000     -4.010317000
C        0.286798000      3.238494000      0.777901000
H        0.657816000      2.254636000      1.067118000
H        1.044492000      3.984784000      1.045224000
H       -0.603257000      3.457534000      1.378383000
C       -0.556226000      4.722858000     -1.034357000
H        0.161011000      5.467004000     -0.665104000
H       -0.686830000      4.906233000     -2.101857000
H       -1.507392000      4.925372000     -0.533038000
C        1.313435000      3.146277000     -1.508892000
H        2.038753000      3.894628000     -1.163857000
H        1.756216000      2.158820000     -1.375027000
H        1.168895000      3.311083000     -2.581913000
C        0.149244000     -4.095710000     -0.671087000
H        0.218281000     -4.791369000     -1.517468000
H        0.847326000     -3.270415000     -0.840017000
H        0.475924000     -4.641366000      0.219965000
C       -1.777414000     -3.080372000     -1.892197000
H       -2.803665000     -2.696267000     -1.846723000
H       -1.128035000     -2.271839000     -2.244530000
H       -1.759294000     -3.887021000     -2.635733000
C       -2.179061000     -4.805097000     -0.125876000
H       -2.047438000     -5.605920000     -0.864463000
H       -1.904912000     -5.215848000      0.848324000
H       -3.245476000     -4.562939000     -0.108099000
C        0.939165000     -2.324891000      2.151238000
H        1.229920000     -1.359609000      1.736676000
H        1.392111000     -2.420971000      3.146538000
H        1.362508000     -3.098899000      1.510037000
C       -1.048334000     -1.266430000      3.186771000
H       -0.542901000     -1.344905000      4.157074000
H       -0.784024000     -0.298196000      2.748324000
H       -2.127032000     -1.273935000      3.373152000
C       -0.959842000     -3.763459000      2.924471000
H       -0.527232000     -4.605927000      2.377698000
H       -0.560242000     -3.800566000      3.945699000
H       -2.042126000     -3.914452000      2.994362000
O        1.749134000      0.327042000      0.304862000
B        2.744285000      0.745064000      1.096374000
O        4.069406000      0.934204000      0.750097000
O        2.499033000      1.078244000      2.419082000
C        4.791997000      1.116639000      1.980950000
C        3.689157000      1.706077000      2.920911000
B        1.754097000     -0.495420000     -0.892243000
O        2.345107000     -1.804038000     -0.746252000
O        2.351451000      0.109609000     -2.048907000
C        3.363607000     -1.969290000     -1.727627000
C        2.966371000     -0.915588000     -2.815951000
H        0.441936000     -0.689299000     -1.150024000
C        3.846698000      1.356081000      4.389023000
H        4.795212000      1.736068000      4.782665000
H        3.034563000      1.809226000      4.965881000
H        3.808499000      0.276079000      4.546064000
C        3.520169000      3.212104000      2.748461000
H        2.599966000      3.525371000      3.250095000
H        4.357091000      3.767501000      3.182791000
H        3.438664000      3.476084000      1.689728000
C        5.274678000     -0.258117000      2.433781000
H        5.883788000     -0.701316000      1.641329000
H        5.882500000     -0.194775000      3.341365000
H        4.429763000     -0.927708000      2.623244000
C        5.974403000      2.031944000      1.724244000
H        6.496448000      2.264514000      2.658224000
H        6.684244000      1.538020000      1.053681000
H        5.663266000      2.966790000      1.253383000
C        4.140160000     -0.314424000     -3.572616000
H        3.773552000      0.404761000     -4.312737000
H        4.812937000      0.216390000     -2.895442000
H        4.708035000     -1.086480000     -4.103382000
C        4.712548000     -1.665636000     -1.078962000
H        4.826815000     -2.311567000     -0.202093000
H        5.547722000     -1.862978000     -1.759897000
H        4.755011000     -0.629520000     -0.739422000
C        3.362297000     -3.413107000     -2.213032000
H        4.117590000     -3.565252000     -2.992231000
H        3.603060000     -4.079441000     -1.377873000
H        2.390869000     -3.713806000     -2.610179000
C        1.948514000     -1.476065000     -3.810579000
H        1.576155000     -0.662993000     -4.439613000
H        2.389826000     -2.235960000     -4.463457000
H        1.096144000     -1.919766000     -3.286577000
118
TS5
Ni      -1.054546000      0.099005000      0.363614000
B       -2.821886000     -0.018057000     -0.402532000
P       -1.365540000      2.152806000     -0.292276000
P       -1.546624000     -2.011748000      0.750536000
N       -3.653231000      1.061957000     -0.859996000
N       -3.634323000     -1.190641000     -0.572714000
C       -0.470264000      2.494748000     -1.919128000
C       -1.087210000      3.498237000      0.999737000
C       -3.113293000     -2.471973000     -0.196815000
H       -2.864222000     -3.082744000     -1.072601000
H       -3.809692000     -3.048581000      0.425599000
C       -7.119855000      0.433117000     -2.097760000
H       -8.010590000      0.916134000     -2.489697000
C       -3.178388000      2.410237000     -0.747475000
H       -3.698702000      2.956353000      0.048646000
H       -3.292901000      2.984452000     -1.675413000
C       -4.880691000      0.574536000     -1.265551000
C       -2.083186000     -2.197567000      2.553421000
C       -6.009110000      1.213662000     -1.763309000
H       -6.024686000      2.293075000     -1.887782000
C       -5.973356000     -1.607182000     -1.433122000
H       -5.959345000     -2.686564000     -1.308689000
C       -4.864494000     -0.841706000     -1.095309000
C       -0.360555000     -3.370069000      0.193663000
C       -7.102026000     -0.953204000     -1.936118000
H       -7.978482000     -1.536015000     -2.205418000
C       -0.976390000     -1.615815000      3.436200000
H       -0.766829000     -0.581605000      3.150734000
H       -1.298584000     -1.636709000      4.485579000
H       -0.038889000     -2.170754000      3.357372000
C       -2.395894000     -3.631892000      2.975692000
H       -1.500317000     -4.258790000      2.984771000
H       -2.799460000     -3.626278000      3.996361000
H       -3.144741000     -4.106611000      2.332846000
C       -3.334590000     -1.325616000      2.732018000
H       -3.141418000     -0.287185000      2.441401000
H       -4.191462000     -1.683549000      2.153157000
H       -3.624096000     -1.334457000      3.790552000
C        0.081728000     -2.913788000     -1.204409000
H        0.557572000     -1.931863000     -1.166751000
H        0.810695000     -3.627990000     -1.608477000
H       -0.757617000     -2.868401000     -1.908417000
C       -0.984159000     -4.766247000      0.092988000
H       -0.223943000     -5.457012000     -0.293803000
H       -1.313407000     -5.155818000      1.058382000
H       -1.830823000     -4.807453000     -0.598506000
C        0.853976000     -3.426610000      1.119598000
H        1.627182000     -4.054892000      0.658744000
H        1.288665000     -2.442395000      1.296651000
H        0.604867000     -3.876773000      2.085986000
C        0.410736000      3.713621000      1.200555000
H        0.568902000      4.311026000      2.107638000
H        0.946664000      2.766953000      1.307125000
H        0.857824000      4.266292000      0.368396000
C       -1.680641000      2.903075000      2.284820000
H       -2.755643000      2.707880000      2.194370000
H       -1.184724000      1.959663000      2.539166000
H       -1.540260000      3.606236000      3.115800000
C       -1.765205000      4.837664000      0.697724000
H       -1.557198000      5.529820000      1.523829000
H       -1.389785000      5.302402000     -0.216518000
H       -2.853244000      4.756693000      0.617355000
C        0.999911000      2.095509000     -1.763587000
H        1.084662000      1.054717000     -1.446301000
H        1.500484000      2.200584000     -2.735162000
H        1.539050000      2.705894000     -1.036646000
C       -1.097419000      1.554140000     -2.959096000
H       -0.556707000      1.666935000     -3.907072000
H       -1.014699000      0.507779000     -2.646846000
H       -2.153037000      1.767716000     -3.152876000
C       -0.579371000      3.940954000     -2.398247000
H       -0.047735000      4.630470000     -1.736708000
H       -0.120490000      4.025291000     -3.391635000
H       -1.616804000      4.279975000     -2.491149000
O        2.221885000     -0.635731000     -0.219137000
B        3.177230000     -0.719096000     -1.164906000
O        4.530695000     -0.590087000     -0.945547000
O        2.861574000     -0.979229000     -2.478579000
C        5.141524000     -0.498063000     -2.247898000
C        4.105829000     -1.251804000     -3.149584000
B        2.301941000      0.026788000      0.997448000
O        2.754479000      1.339641000      1.091944000
O        2.512702000     -0.680975000      2.170879000
C        3.542371000      1.413652000      2.294141000
C        2.932239000      0.264995000      3.166492000
H        0.365925000      0.279189000      1.063334000
C        4.014204000     -0.744463000     -4.576326000
H        4.974623000     -0.851927000     -5.090900000
H        3.268104000     -1.325156000     -5.127119000
H        3.713369000      0.304903000     -4.608741000
C        4.299609000     -2.764323000     -3.130609000
H        3.427931000     -3.237761000     -3.591790000
H        5.192163000     -3.068570000     -3.685461000
H        4.382400000     -3.135762000     -2.104230000
C        5.246299000      0.985735000     -2.583401000
H        5.813820000      1.487186000     -1.794335000
H        5.756781000      1.153617000     -3.536324000
H        4.255378000      1.448325000     -2.628941000
C        6.519265000     -1.129218000     -2.190121000
H        6.979327000     -1.148513000     -3.183395000
H        7.165489000     -0.543541000     -1.529285000
H        6.477700000     -2.149235000     -1.802522000
C        3.923609000     -0.422440000      4.088388000
H        3.416372000     -1.213247000      4.649831000
H        4.739964000     -0.879264000      3.525112000
H        4.344881000      0.287266000      4.808196000
C        4.991499000      1.148017000      1.893761000
H        5.288336000      1.888823000      1.145351000
H        5.670291000      1.231562000      2.748177000
H        5.101227000      0.160886000      1.438023000
C        3.423929000      2.801618000      2.896980000
H        4.017497000      2.872249000      3.814675000
H        3.807210000      3.542996000      2.188894000
H        2.391064000      3.060168000      3.131394000
C        1.706515000      0.714606000      3.952348000
H        1.236498000     -0.159481000      4.409893000
H        1.974893000      1.414268000      4.749802000
H        0.975365000      1.185903000      3.289744000
118
Complex 3·pinBOBpin
Ni      -1.169654000     -0.412504000      0.238688000
B       -2.933169000      0.307322000     -0.007006000
P       -1.323994000      0.858018000      1.971230000
P       -1.749602000     -1.407884000     -1.593504000
N       -3.691903000      1.103257000      0.918924000
N       -3.791827000      0.151410000     -1.148542000
C       -0.398762000      2.480505000      1.699615000
C       -0.912358000      0.051332000      3.624466000
C       -3.317411000     -0.596445000     -2.280363000
H       -3.068873000      0.056753000     -3.125785000
H       -4.044195000     -1.338302000     -2.635530000
C       -7.138364000      2.264378000      0.065461000
H       -7.989350000      2.827064000      0.439182000
C       -3.118734000      1.420035000      2.198085000
H       -3.596179000      0.857705000      3.010434000
H       -3.188249000      2.487203000      2.445595000
C       -4.926362000      1.401305000      0.373895000
C       -2.317055000     -3.176111000     -1.243384000
C       -6.003772000      2.123598000      0.870655000
H       -5.961784000      2.566325000      1.862215000
C       -6.117380000      0.962417000     -1.718145000
H       -6.160867000      0.520938000     -2.710189000
C       -4.984962000      0.812614000     -0.927464000
C       -0.541313000     -1.288980000     -3.033791000
C       -7.193853000      1.694170000     -1.207068000
H       -8.086898000      1.819809000     -1.812980000
C       -1.219650000     -3.893141000     -0.450481000
H       -0.943148000     -3.318104000      0.437922000
H       -1.585993000     -4.879185000     -0.136206000
H       -0.311728000     -4.043581000     -1.037938000
C       -2.670435000     -3.980794000     -2.493690000
H       -1.790341000     -4.184793000     -3.109530000
H       -3.089306000     -4.950031000     -2.193638000
H       -3.420270000     -3.482210000     -3.117092000
C       -3.553284000     -3.064094000     -0.338684000
H       -3.329024000     -2.500553000      0.573115000
H       -4.401572000     -2.580302000     -0.832461000
H       -3.872282000     -4.072813000     -0.046922000
C       -0.045160000      0.162791000     -2.967485000
H        0.448911000      0.364608000     -2.013122000
H        0.684838000      0.339138000     -3.767559000
H       -0.859884000      0.885384000     -3.097838000
C       -1.147458000     -1.559889000     -4.413034000
H       -0.369383000     -1.416112000     -5.173733000
H       -1.519399000     -2.581518000     -4.518625000
H       -1.963397000     -0.872750000     -4.657735000
C        0.639908000     -2.228054000     -2.789118000
H        1.454215000     -1.973395000     -3.478627000
H        1.027657000     -2.133346000     -1.772497000
H        0.372338000     -3.274009000     -2.972449000
C        0.603707000     -0.101689000      3.751011000
H        0.828844000     -0.797329000      4.569480000
H        1.044503000     -0.493977000      2.829175000
H        1.090886000      0.848627000      3.989750000
C       -1.542912000     -1.344876000      3.519725000
H       -2.628389000     -1.298421000      3.372968000
H       -1.110459000     -1.901446000      2.680744000
H       -1.355941000     -1.905306000      4.444879000
C       -1.470647000      0.768538000      4.855990000
H       -1.186942000      0.205026000      5.754247000
H       -1.077960000      1.781289000      4.969964000
H       -2.563372000      0.826276000      4.848126000
C        1.039160000      2.165714000      1.273351000
H        1.057733000      1.469408000      0.431428000
H        1.522464000      3.099536000      0.960951000
H        1.635039000      1.730540000      2.078146000
C       -1.091331000      3.171570000      0.515009000
H       -0.542614000      4.090134000      0.271334000
H       -1.088094000      2.530529000     -0.372578000
H       -2.127817000      3.451764000      0.726554000
C       -0.394687000      3.413941000      2.909392000
H        0.198699000      3.010140000      3.734649000
H        0.058219000      4.372314000      2.624399000
H       -1.402345000      3.629054000      3.280914000
O        2.741052000     -0.226854000     -0.979454000
B        3.356133000      0.959919000     -1.205022000
O        4.692302000      1.187018000     -0.984622000
O        2.690395000      2.034234000     -1.734213000
C        4.893639000      2.605760000     -1.154761000
C        3.697913000      3.002308000     -2.089840000
B        3.060382000     -1.149415000     -0.027986000
O        3.402515000     -0.838248000      1.264990000
O        3.126018000     -2.487362000     -0.314833000
C        4.013768000     -2.029572000      1.804899000
C        3.359429000     -3.161348000      0.940647000
H        0.253451000     -1.000231000      0.467781000
C        3.139646000      4.393203000     -1.856130000
H        3.900846000      5.155878000     -2.049683000
H        2.300377000      4.570962000     -2.535121000
H        2.775294000      4.512438000     -0.833631000
C        4.004743000      2.792345000     -3.568371000
H        3.074312000      2.882168000     -4.136486000
H        4.714316000      3.533549000     -3.947572000
H        4.413470000      1.792954000     -3.747436000
C        4.802873000      3.231876000      0.232210000
H        5.538426000      2.751283000      0.883561000
H        5.010361000      4.305776000      0.208200000
H        3.814232000      3.074204000      0.672899000
C        6.270053000      2.838307000     -1.748723000
H        6.423623000      3.900230000     -1.966436000
H        7.037448000      2.525469000     -1.034365000
H        6.413851000      2.267196000     -2.668143000
C        4.254004000     -4.360436000      0.686502000
H        3.723872000     -5.089258000      0.066066000
H        5.170616000     -4.077115000      0.164667000
H        4.522326000     -4.849872000      1.628426000
C        5.514258000     -1.892198000      1.567284000
H        5.859812000     -0.961907000      2.027249000
H        6.073887000     -2.724651000      2.004037000
H        5.741044000     -1.839386000      0.497952000
C        3.720796000     -2.114180000      3.289674000
H        4.144782000     -3.030811000      3.712716000
H        4.174913000     -1.261782000      3.804237000
H        2.649031000     -2.099946000      3.490033000
C        2.003765000     -3.607845000      1.472336000
H        1.535302000     -4.264541000      0.734100000
H        2.100659000     -4.161119000      2.411413000
H        1.340211000     -2.749903000      1.617674000




