54
(L1)NiII-2H2OM3
Ni      -0.624684000      0.726993000      0.009500000
O       -1.458815000      1.870974000     -1.647395000
O       -0.964401000      2.430032000      1.224562000
N       -0.477235000     -0.950522000     -1.268322000
O        1.236934000      1.453329000     -0.469346000
C        2.202125000     -2.235450000      2.554651000
C        1.829467000     -1.040636000      3.162276000
C        0.888901000     -0.239101000      2.531403000
N        0.313979000     -0.577996000      1.367468000
C        0.657957000     -1.746008000      0.788870000
C        1.605397000     -2.594071000      1.352862000
H        2.950679000     -2.877213000      3.008607000
H        2.266672000     -0.721253000      4.101208000
H        0.597076000      0.716667000      2.952975000
C       -0.104476000     -2.122691000     -0.448781000
H        1.874693000     -3.514000000      0.842912000
C       -5.014291000     -1.355801000      0.205653000
C       -4.092598000     -1.604080000     -0.807199000
C       -2.871918000     -0.937052000     -0.786527000
N       -2.563075000     -0.067580000      0.196782000
C       -3.447024000      0.164664000      1.176338000
C       -4.688413000     -0.456750000      1.216790000
H       -5.972799000     -1.865315000      0.208994000
H       -4.312109000     -2.307519000     -1.604741000
C       -1.819855000     -1.108656000     -1.850274000
H       -3.129408000      0.874815000      1.935538000
H       -0.926692000      2.701839000     -1.669845000
H       -0.944287000      3.175178000      0.602726000
H       -1.933176000     -2.076614000     -2.360618000
H       -1.934022000     -0.326574000     -2.609458000
H       -1.032915000     -2.617561000     -0.135168000
H        0.459367000     -2.853723000     -1.044178000
C        4.184470000     -1.317303000     -1.458569000
C        2.915008000     -1.412723000     -2.016685000
C        1.911114000     -0.491765000     -1.708005000
C        2.182745000      0.565857000     -0.806114000
C        3.467920000      0.646010000     -0.243427000
C        4.452381000     -0.278245000     -0.568161000
H        4.953898000     -2.037649000     -1.715416000
H        2.687716000     -2.216576000     -2.716035000
C        0.548455000     -0.631654000     -2.303425000
H        3.677098000      1.444151000      0.465274000
H        5.437230000     -0.188448000     -0.118107000
H        0.208231000      0.299923000     -2.772356000
H        0.548929000     -1.420681000     -3.071237000
O        1.588626000      2.658873000      1.969004000
H       -2.364141000      2.146622000     -1.467542000
H       -5.378175000     -0.242765000      2.025295000
O        0.216364000      3.822571000     -1.003385000
H        0.878489000      3.094586000     -0.949842000
H        0.606521000      4.534691000     -1.516624000
H        1.694404000      2.269486000      1.071242000
H       -0.123414000      2.580771000      1.727115000
H        1.991753000      3.530529000      1.934219000

54
(L1?)NiII-2H2OM2
Ni      -0.593028000      0.423744000     -0.497280000
O       -1.271387000      0.247207000     -2.509700000
O       -1.130574000      2.421015000     -0.642969000
N       -0.222427000     -1.660346000     -0.419715000
O        1.250002000      0.793101000     -1.352454000
C        2.187762000      0.052310000      3.419753000
C        1.767604000      1.325101000      3.044456000
C        0.876061000      1.450000000      1.987700000
N        0.392702000      0.383235000      1.329978000
C        0.784236000     -0.852585000      1.698804000
C        1.691045000     -1.051564000      2.734974000
H        2.893114000     -0.079645000      4.234042000
H        2.129099000      2.211285000      3.553528000
H        0.532542000      2.425064000      1.650472000
C        0.125839000     -1.997508000      0.981353000
H        1.992679000     -2.059787000      3.002767000
C       -4.846415000     -1.452086000      0.811176000
C       -3.834197000     -2.201174000      0.217249000
C       -2.644276000     -1.571688000     -0.128690000
N       -2.447891000     -0.256573000      0.110163000
C       -3.420755000      0.462935000      0.688633000
C       -4.637771000     -0.097099000      1.051900000
H       -5.784181000     -1.922944000      1.087934000
H       -3.963043000     -3.261459000      0.023256000
C       -1.507402000     -2.278194000     -0.813817000
H       -3.201417000      1.514871000      0.845960000
H       -0.819065000      0.965729000     -3.003205000
H       -0.773227000      2.762905000     -1.483604000
H       -1.520509000     -3.355054000     -0.596712000
H       -1.599379000     -2.166688000     -1.900201000
H       -0.806165000     -2.236555000      1.508186000
H        0.748382000     -2.900960000      1.025206000
C        4.517945000     -1.495116000     -0.459519000
C        3.291576000     -2.121301000     -0.749053000
C        2.164665000     -1.377442000     -1.033364000
C        2.262777000      0.068226000     -1.046216000
C        3.517321000      0.680301000     -0.717762000
C        4.622181000     -0.091797000     -0.443709000
H        5.390954000     -2.103368000     -0.243036000
H        3.236952000     -3.207393000     -0.756969000
C        0.857477000     -2.018589000     -1.376281000
H        3.562972000      1.765235000     -0.714178000
H        5.574829000      0.374354000     -0.214683000
H        0.513027000     -1.678153000     -2.360480000
H        0.975909000     -3.110779000     -1.415965000
O       -0.636536000      4.355686000      1.231722000
H       -2.213523000      0.433956000     -2.602558000
H       -5.401690000      0.517610000      1.513892000
O        0.033916000      2.556423000     -3.163617000
H        0.959274000      2.356169000     -2.975591000
H        0.026573000      3.123494000     -3.942602000
H       -0.219118000      5.180729000      0.963689000
H       -0.969752000      3.116203000      0.033537000
H       -1.334523000      4.622306000      1.838785000

54
(L1?)NiII-2H2OM4
Ni      -0.110893000      0.628053000     -0.400895000
O        0.387459000      1.169857000     -2.407782000
O       -0.585647000      2.638061000     -0.115332000
N        0.320472000     -1.413274000     -0.822650000
O        1.822617000      0.980099000      0.106361000
C       -1.901645000     -1.580834000      3.515471000
C       -1.952356000     -0.190763000      3.478609000
C       -1.338539000      0.471722000      2.424822000
N       -0.681181000     -0.178637000      1.450236000
C       -0.622206000     -1.523362000      1.487959000
C       -1.228564000     -2.256008000      2.503696000
H       -2.381280000     -2.132006000      4.317942000
H       -2.465500000      0.375550000      4.247355000
H       -1.366910000      1.556468000      2.352718000
C        0.209990000     -2.195444000      0.432387000
H       -1.167057000     -3.339998000      2.499826000
C       -4.445603000     -1.171674000     -1.555426000
C       -3.250701000     -1.851135000     -1.779571000
C       -2.050172000     -1.200655000     -1.520312000
N       -2.017514000      0.062283000     -1.050493000
C       -3.168274000      0.712008000     -0.824462000
C       -4.405784000      0.133203000     -1.072871000
H       -5.395746000     -1.657887000     -1.752066000
H       -3.248408000     -2.869675000     -2.155114000
C       -0.708233000     -1.809688000     -1.814613000
H       -3.069308000      1.723005000     -0.437766000
H        0.907985000      2.000840000     -2.386736000
H        0.088033000      3.174664000     -0.570102000
H       -0.776909000     -2.903127000     -1.893500000
H       -0.365702000     -1.444491000     -2.790781000
H       -0.162781000     -3.207962000      0.228490000
H        1.223221000     -2.320748000      0.834877000
C        5.057972000     -1.512690000      0.282333000
C        3.920506000     -1.919374000     -0.438713000
C        2.800735000     -1.117281000     -0.543403000
C        2.814082000      0.175999000      0.122727000
C        3.999137000      0.569973000      0.840104000
C        5.090058000     -0.259241000      0.921010000
H        5.917394000     -2.173563000      0.340784000
H        3.931548000     -2.884973000     -0.938260000
C        1.669203000     -1.532737000     -1.433287000
H        3.977475000      1.537136000      1.332380000
H        5.971738000      0.043234000      1.476009000
H        1.652827000     -0.896110000     -2.326064000
H        1.840810000     -2.564681000     -1.773184000
O       -1.060842000      3.817481000      2.303115000
H       -0.406903000      1.379938000     -2.913206000
H       -5.315293000      0.692853000     -0.886812000
O        1.492841000      3.611695000     -1.774051000
H        2.373468000      3.608561000     -1.383167000
H        1.469374000      4.391741000     -2.340446000
H       -0.402765000      4.125319000      2.933669000
H       -0.697590000      3.049084000      0.770376000
H       -1.768203000      4.469090000      2.340954000

53
L1(H2O)NiII-OHeM3
Ni      -0.684709000      0.713421000      0.328893000
O       -1.720239000      2.373945000     -0.625775000
O       -1.282596000      1.765244000      1.864772000
N       -0.484689000     -0.587152000     -1.422200000
O        1.208108000      1.546365000     -0.038425000
C        2.418374000     -2.609501000      1.833504000
C        2.038043000     -1.606288000      2.720278000
C        0.998898000     -0.758049000      2.358734000
N        0.351730000     -0.887545000      1.194666000
C        0.715747000     -1.851216000      0.332581000
C        1.749200000     -2.736930000      0.621864000
H        3.242332000     -3.275276000      2.074271000
H        2.548543000     -1.464353000      3.666513000
H        0.679442000      0.077035000      2.977710000
C       -0.099569000     -1.923836000     -0.932263000
H        2.041038000     -3.486883000     -0.107935000
C       -5.055260000     -1.333170000     -0.149427000
C       -4.124847000     -1.322085000     -1.185298000
C       -2.885257000     -0.731684000     -0.959626000
N       -2.569741000     -0.205454000      0.232008000
C       -3.459586000     -0.199682000      1.227083000
C       -4.724617000     -0.757650000      1.074047000
H       -6.031482000     -1.785859000     -0.298848000
H       -4.355774000     -1.756110000     -2.154343000
C       -1.824692000     -0.577315000     -2.018392000
H       -3.106963000      0.294742000      2.131539000
H       -1.053946000      2.993903000     -0.990543000
H       -1.939761000     -1.337112000     -2.809973000
H       -1.954189000      0.407323000     -2.485929000
H       -1.026390000     -2.469221000     -0.711007000
H        0.435470000     -2.497943000     -1.704541000
C        4.141715000     -0.946261000     -1.605324000
C        2.895567000     -0.852522000     -2.216245000
C        1.896162000     -0.023142000     -1.705212000
C        2.143798000      0.756774000     -0.543187000
C        3.408857000      0.643281000      0.069335000
C        4.384513000     -0.192994000     -0.454529000
H        4.910061000     -1.594191000     -2.016209000
H        2.679247000     -1.440854000     -3.108826000
C        0.534989000      0.009348000     -2.321102000
H        3.583030000      1.215509000      0.977961000
H        5.349343000     -0.262779000      0.043242000
H        0.197982000      1.041455000     -2.495146000
H        0.541828000     -0.520009000     -3.289975000
O        1.657135000      2.289980000      2.585205000
H       -1.763329000      2.580109000      0.348623000
H       -5.432428000     -0.741080000      1.896037000
O        0.524895000      3.749053000     -1.453054000
H        0.937798000      3.015542000     -0.943911000
H        0.844981000      3.632136000     -2.350109000
H        1.535818000      2.077628000      1.634612000
H       -0.515558000      2.115504000      2.334803000
H        1.733037000      3.246890000      2.598956000

53
L1(H2O)NiII-OHeM5
Ni      -0.646503000      0.756519000      0.081547000
O       -1.295695000      2.046299000     -1.572831000
O       -1.050348000      2.146659000      1.304861000
N       -0.507049000     -0.950674000     -1.245675000
O        1.296998000      1.344956000     -0.409637000
C        2.125032000     -2.286574000      2.534931000
C        1.813934000     -1.040131000      3.120235000
C        0.878538000     -0.233716000      2.508120000
N        0.222172000     -0.593441000      1.385265000
C        0.510198000     -1.805074000      0.816186000
C        1.460293000     -2.654137000      1.372550000
H        2.873303000     -2.937418000      2.975079000
H        2.300996000     -0.704779000      4.029310000
H        0.622569000      0.746064000      2.905815000
C       -0.299360000     -2.140128000     -0.384084000
H        1.678961000     -3.596526000      0.875260000
C       -5.052537000     -1.288346000      0.111697000
C       -4.096013000     -1.540450000     -0.873185000
C       -2.899442000     -0.842760000     -0.872511000
N       -2.613935000      0.104461000      0.084483000
C       -3.528744000      0.317333000      1.064871000
C       -4.740533000     -0.332775000      1.107911000
H       -5.994995000     -1.824878000      0.124184000
H       -4.273733000     -2.280524000     -1.650864000
C       -1.835288000     -0.989490000     -1.905340000
H       -3.233535000      1.050993000      1.810849000
H       -0.748057000      2.853572000     -1.444138000
H       -1.965502000     -1.912772000     -2.492079000
H       -1.838932000     -0.142280000     -2.604553000
H       -1.316057000     -2.460099000     -0.090835000
H        0.152107000     -2.965948000     -0.955159000
C        4.219770000     -1.427423000     -1.367963000
C        2.938694000     -1.545646000     -1.904423000
C        1.932754000     -0.634663000     -1.594368000
C        2.221970000      0.455923000     -0.725014000
C        3.528732000      0.572368000     -0.204843000
C        4.506738000     -0.360490000     -0.514074000
H        4.985869000     -2.155514000     -1.616224000
H        2.706134000     -2.368723000     -2.579196000
C        0.579388000     -0.741813000     -2.220671000
H        3.739370000      1.400821000      0.467774000
H        5.500156000     -0.258805000     -0.085437000
H        0.324389000      0.186418000     -2.751108000
H        0.577211000     -1.560203000     -2.961268000
O        1.509665000      3.178031000      1.711193000
H       -2.153815000      2.249897000     -1.178818000
H       -5.436891000     -0.113783000      1.910978000
O        0.695680000      3.858859000     -1.043360000
H        1.150402000      2.990935000     -0.952916000
H        1.114591000      4.297900000     -1.787982000
H        1.683953000      2.436328000      1.103320000
H       -0.236540000      2.570452000      1.660154000
H        1.346666000      3.903425000      1.094050000

53
L1(H2O)NiII-OHaM3
Ni      -0.670705000      0.735385000      0.051124000
O       -1.559327000      1.881725000     -1.287688000
O       -1.319827000      2.343026000      1.284395000
N       -0.470152000     -0.955290000     -1.241208000
O        1.288242000      1.387495000     -0.333192000
C        2.378232000     -2.141722000      2.425303000
C        2.005454000     -0.949909000      3.042183000
C        0.970074000     -0.212496000      2.484327000
N        0.309437000     -0.608337000      1.389287000
C        0.671669000     -1.756489000      0.788647000
C        1.703301000     -2.550973000      1.283385000
H        3.199000000     -2.734280000      2.818827000
H        2.515917000     -0.587976000      3.928123000
H        0.654292000      0.740586000      2.904489000
C       -0.131924000     -2.134613000     -0.429086000
H        1.989615000     -3.454646000      0.752894000
C       -5.073809000     -1.357445000      0.051336000
C       -4.117623000     -1.558669000     -0.938640000
C       -2.875056000     -0.944745000     -0.807345000
N       -2.574860000     -0.189330000      0.261869000
C       -3.492864000      0.009563000      1.210188000
C       -4.761419000     -0.555559000      1.144725000
H       -6.052451000     -1.821786000     -0.030466000
H       -4.328359000     -2.175909000     -1.807502000
C       -1.801373000     -1.021584000     -1.854350000
H       -3.181373000      0.654787000      2.028168000
H       -0.929751000      2.512228000     -1.658301000
H       -1.654766000      2.614379000      0.387441000
H       -1.926942000     -1.910013000     -2.495305000
H       -1.888742000     -0.110937000     -2.463577000
H       -1.075312000     -2.586363000     -0.095898000
H        0.400543000     -2.896761000     -1.018465000
C        4.158504000     -1.457617000     -1.300377000
C        2.908063000     -1.480388000     -1.909880000
C        1.930821000     -0.531349000     -1.607703000
C        2.202947000      0.493976000     -0.659792000
C        3.478303000      0.504111000     -0.055650000
C        4.432874000     -0.452709000     -0.370531000
H        4.907977000     -2.202877000     -1.548994000
H        2.671348000     -2.255798000     -2.639432000
C        0.575795000     -0.601010000     -2.232518000
H        3.687465000      1.281107000      0.676927000
H        5.404310000     -0.417798000      0.118094000
H        0.258735000      0.374780000     -2.626984000
H        0.573816000     -1.334570000     -3.056981000
O        1.150625000      3.503670000      1.437260000
H       -5.483385000     -0.370436000      1.932869000
O        0.785426000      3.858921000     -1.342421000
H        1.062328000      2.934870000     -1.163635000
H        1.394197000      4.177772000     -2.012045000
H        1.444674000      2.673026000      1.014004000
H       -0.522872000      2.902168000      1.448159000
H        1.075594000      4.073442000      0.654301000

53
L1(H2O)NiII-OHaM5
Ni      -0.718706000      0.728127000     -0.257682000
O       -0.865947000      1.293733000     -2.115055000
O       -0.987095000      2.690078000      0.507372000
N       -0.548003000     -1.282653000     -0.933690000
O        1.421363000      1.069938000     -0.629624000
C        2.043584000     -1.263785000      3.068139000
C        1.616898000      0.064653000      3.292981000
C        0.620976000      0.585735000      2.496254000
N        0.005652000     -0.111238000      1.512795000
C        0.395228000     -1.415839000      1.316598000
C        1.408095000     -1.994779000      2.068339000
H        2.847406000     -1.700688000      3.651259000
H        2.063398000      0.679076000      4.067473000
H        0.280407000      1.610745000      2.628816000
C       -0.368937000     -2.138115000      0.264609000
H        1.703630000     -3.019283000      1.851059000
C       -5.120926000     -1.138587000      0.344351000
C       -4.147917000     -1.685822000     -0.492735000
C       -2.947673000     -1.020141000     -0.684828000
N       -2.676453000      0.169610000     -0.061453000
C       -3.604413000      0.677709000      0.780132000
C       -4.824414000      0.075111000      0.999809000
H       -6.068412000     -1.642885000      0.501027000
H       -4.315547000     -2.630673000     -1.005025000
C       -1.860493000     -1.489860000     -1.592179000
H       -3.322598000      1.604184000      1.274639000
H       -0.321738000      2.087654000     -2.245318000
H       -1.196202000      3.207062000     -0.279243000
H       -2.003341000     -2.542292000     -1.884297000
H       -1.826770000     -0.877033000     -2.502119000
H       -1.393195000     -2.365165000      0.610741000
H        0.111445000     -3.092534000      0.001169000
C        4.187983000     -1.976175000     -0.956451000
C        2.884807000     -2.168414000     -1.414159000
C        1.918063000     -1.170822000     -1.311351000
C        2.284372000      0.097275000     -0.749077000
C        3.624383000      0.281313000     -0.320734000
C        4.551520000     -0.742459000     -0.406971000
H        4.915762000     -2.778427000     -1.031849000
H        2.602054000     -3.121652000     -1.858062000
C        0.562524000     -1.367473000     -1.901519000
H        3.889050000      1.243136000      0.112659000
H        5.563726000     -0.585656000     -0.044486000
H        0.348806000     -0.573369000     -2.635307000
H        0.529210000     -2.341043000     -2.419937000
O        1.578536000      3.369120000      1.042738000
H       -5.535035000      0.533930000      1.679550000
O        1.109944000      3.512272000     -1.736026000
H        1.433985000      2.616487000     -1.502318000
H        1.597185000      3.767861000     -2.523268000
H        1.794029000      2.462895000      0.760154000
H       -0.110137000      3.041132000      0.809520000
H        1.671898000      3.860660000      0.212237000

53
(L1?)(H2O)NiII-OHeM2
Ni       0.640570000     -0.432264000      0.593151000
O        1.683574000     -2.326395000      0.596314000
O        1.081049000     -0.416888000      2.382555000
N        0.474626000     -0.348938000     -1.443401000
O       -1.113657000     -1.334546000      0.844880000
C       -2.229189000      3.370384000      0.055108000
C       -1.881870000      3.009870000      1.353805000
C       -0.939106000      2.006758000      1.537974000
N       -0.346850000      1.403219000      0.500668000
C       -0.671037000      1.748643000     -0.756797000
C       -1.618517000      2.731145000     -1.019283000
H       -2.976932000      4.137277000     -0.121592000
H       -2.342305000      3.483143000      2.213415000
H       -0.653935000      1.644452000      2.521314000
C        0.117228000      1.049328000     -1.826236000
H       -1.879135000      2.977870000     -2.044049000
C        4.982298000      1.028389000     -0.689506000
C        4.112323000      0.401534000     -1.578705000
C        2.853949000      0.026427000     -1.126163000
N        2.472756000      0.279146000      0.140132000
C        3.297087000      0.877317000      1.003055000
C        4.573799000      1.269474000      0.618716000
H        5.972507000      1.327202000     -1.018710000
H        4.404774000      0.201477000     -2.604633000
C        1.827522000     -0.702679000     -1.940929000
H        2.894532000      1.002539000      2.005713000
H        1.044359000     -3.076593000      0.538243000
H        1.922438000     -0.490452000     -3.014431000
H        1.952879000     -1.781584000     -1.797965000
H        1.055543000      1.596620000     -1.977636000
H       -0.417017000      1.052561000     -2.784627000
C       -4.172432000     -0.163014000     -1.697082000
C       -2.946790000     -0.575046000     -2.218178000
C       -1.905373000     -0.954798000     -1.376810000
C       -2.091011000     -0.928331000      0.028400000
C       -3.317745000     -0.472318000      0.544229000
C       -4.347828000     -0.110317000     -0.313740000
H       -4.979257000      0.123621000     -2.363501000
H       -2.794866000     -0.603381000     -3.295885000
C       -0.559917000     -1.329627000     -1.902695000
H       -3.437693000     -0.413326000      1.622951000
H       -5.295073000      0.223584000      0.099639000
H       -0.235623000     -2.311196000     -1.535960000
H       -0.564851000     -1.352755000     -3.001819000
O       -1.562700000     -0.467252000      3.431857000
H        1.847615000     -2.185052000      1.544873000
H        5.230173000      1.751143000      1.334306000
O       -0.413132000     -3.927213000      0.203275000
H       -0.956043000     -3.211177000      0.574864000
H       -0.714452000     -4.749109000      0.598194000
H       -1.587979000     -0.993519000      2.611703000
H        0.265718000     -0.436042000      2.919699000
H       -1.796482000     -1.068392000      4.143837000

53
(L1?)(H2O)NiII-OHeM4
Ni      -0.630375000      0.514432000      0.643455000
O       -1.543648000      2.420434000      0.322142000
O       -1.103846000      0.629606000      2.479290000
N       -0.485446000      0.171683000     -1.483557000
O        1.260696000      1.344011000      0.736041000
C        2.112063000     -3.457152000      0.376740000
C        1.829624000     -2.933603000      1.635119000
C        0.941419000     -1.871215000      1.730071000
N        0.336942000     -1.350914000      0.652211000
C        0.598160000     -1.857499000     -0.565286000
C        1.489534000     -2.911651000     -0.739872000
H        2.814452000     -4.277333000      0.265111000
H        2.296324000     -3.328871000      2.530055000
H        0.714694000     -1.395410000      2.679382000
C       -0.181949000     -1.259424000     -1.701116000
H        1.694843000     -3.286178000     -1.738352000
C       -5.080689000     -0.940681000     -0.707664000
C       -4.144697000     -0.441684000     -1.608959000
C       -2.889739000     -0.073575000     -1.136056000
N       -2.563619000     -0.206145000      0.161677000
C       -3.459482000     -0.686756000      1.031111000
C       -4.736168000     -1.065582000      0.634886000
H       -6.067746000     -1.232943000     -1.052277000
H       -4.381541000     -0.336012000     -2.663397000
C       -1.817999000      0.520962000     -2.008253000
H       -3.117707000     -0.744826000      2.061486000
H       -0.865499000      3.136780000      0.247295000
H       -1.937289000      0.204709000     -3.055355000
H       -1.901850000      1.613096000     -1.982261000
H       -1.137254000     -1.794018000     -1.774828000
H        0.339380000     -1.410436000     -2.657137000
C        4.209379000     -0.033889000     -1.809875000
C        2.941128000      0.268415000     -2.310204000
C        1.923562000      0.721648000     -1.479578000
C        2.189225000      0.904376000     -0.087378000
C        3.483298000      0.600582000      0.402281000
C        4.469275000      0.128752000     -0.444838000
H        4.987517000     -0.388554000     -2.477623000
H        2.739312000      0.152256000     -3.373594000
C        0.572522000      1.057315000     -2.028682000
H        3.663693000      0.714779000      1.467999000
H        5.450310000     -0.113319000     -0.047256000
H        0.288598000      2.084271000     -1.762463000
H        0.588112000      0.988265000     -3.127610000
O        1.524074000      0.740423000      3.426789000
H       -1.976206000      2.539374000      1.176916000
H       -5.440235000     -1.450786000      1.363766000
O        0.612147000      3.913583000     -0.062169000
H        1.162881000      3.250274000      0.383176000
H        0.903233000      4.776587000      0.242736000
H        1.626545000      1.136826000      2.541484000
H       -0.311305000      0.650332000      3.055600000
H        1.815915000      1.404187000      4.056673000

53
(L1?)(H2O)NiII-OHaM2
Ni      -0.586429000      0.691896000     -0.127215000
O       -1.325543000      1.589656000     -1.550344000
O       -1.053254000      2.363470000      1.068967000
N       -0.439493000     -1.095761000     -1.264393000
O        1.235884000      1.334678000     -0.609112000
C        1.890814000     -1.959510000      2.890647000
C        1.577695000     -0.653462000      3.257206000
C        0.759607000      0.093358000      2.423457000
N        0.256633000     -0.414943000      1.288085000
C        0.542906000     -1.681871000      0.926465000
C        1.366818000     -2.479770000      1.713832000
H        2.543005000     -2.564524000      3.512390000
H        1.970194000     -0.208204000      4.163871000
H        0.509370000      1.127160000      2.641454000
C       -0.123730000     -2.187679000     -0.321383000
H        1.597124000     -3.491363000      1.394529000
C       -4.995574000     -1.139108000      0.192948000
C       -4.097809000     -1.493570000     -0.808859000
C       -2.821718000     -0.941251000     -0.796488000
N       -2.447105000     -0.091496000      0.175857000
C       -3.300650000      0.251532000      1.146579000
C       -4.593141000     -0.254199000      1.188833000
H       -5.998524000     -1.554021000      0.198539000
H       -4.378228000     -2.186315000     -1.596349000
C       -1.783651000     -1.216985000     -1.848401000
H       -2.918837000      0.952411000      1.883431000
H       -0.745045000      2.354929000     -1.705356000
H       -1.469787000      2.888186000      0.368380000
H       -1.939690000     -2.201588000     -2.312076000
H       -1.859644000     -0.449993000     -2.626642000
H       -1.065850000     -2.671544000     -0.033536000
H        0.492982000     -2.958623000     -0.801600000
C        4.188296000     -1.525881000     -1.158361000
C        2.963721000     -1.650975000     -1.810609000
C        1.953296000     -0.707103000     -1.637057000
C        2.172926000      0.398106000     -0.778510000
C        3.399352000      0.496133000     -0.096393000
C        4.398755000     -0.445541000     -0.301161000
H        4.967842000     -2.264197000     -1.313900000
H        2.785243000     -2.495981000     -2.473807000
C        0.616396000     -0.866363000     -2.285255000
H        3.554231000      1.334401000      0.579128000
H        5.347044000     -0.340445000      0.217812000
H        0.306379000      0.047422000     -2.807803000
H        0.628239000     -1.700162000     -3.002941000
O        1.439007000      3.206884000      1.438087000
H       -5.264164000      0.042066000      1.986891000
O        0.506010000      3.872627000     -1.239688000
H        1.093264000      3.110478000     -1.364584000
H        0.670857000      4.458163000     -1.984181000
H        1.612948000      2.563336000      0.722137000
H       -0.205726000      2.840421000      1.286728000
H        1.493873000      4.056623000      0.984422000

53
(L1?)(H2O)NiII-OHeM4
Ni      -0.637721000      0.706461000     -0.137391000
O       -1.115785000      1.548661000     -1.843762000
O       -1.137144000      2.350593000      1.048764000
N       -0.348780000     -1.165216000     -1.135604000
O        1.348618000      1.249519000     -0.378447000
C        2.150053000     -1.812071000      2.942392000
C        1.692550000     -0.565967000      3.360777000
C        0.745050000      0.087510000      2.583545000
N        0.242765000     -0.442750000      1.459887000
C        0.671444000     -1.654435000      1.061987000
C        1.633296000     -2.364158000      1.775668000
H        2.902919000     -2.344842000      3.514851000
H        2.069146000     -0.098807000      4.263665000
H        0.372547000      1.072164000      2.854162000
C        0.000065000     -2.217260000     -0.161612000
H        1.969209000     -3.332261000      1.415292000
C       -4.933818000     -1.535077000      0.167024000
C       -3.957920000     -1.872910000     -0.766911000
C       -2.763690000     -1.160459000     -0.777213000
N       -2.532202000     -0.166533000      0.101635000
C       -3.464376000      0.153276000      1.007118000
C       -4.685829000     -0.506018000      1.070121000
H       -5.874799000     -2.075675000      0.192779000
H       -4.117406000     -2.676477000     -1.479568000
C       -1.658651000     -1.402231000     -1.768427000
H       -3.199666000      0.962395000      1.683094000
H       -2.071810000      1.656092000     -1.905638000
H       -1.421336000      3.011921000      0.386880000
H       -1.727161000     -2.409117000     -2.205960000
H       -1.740654000     -0.667901000     -2.578940000
H       -0.933162000     -2.699472000      0.155915000
H        0.617121000     -3.001615000     -0.622107000
C        4.403479000     -1.283279000     -1.380751000
C        3.115612000     -1.529620000     -1.873075000
C        2.052120000     -0.696630000     -1.567444000
C        2.291986000      0.455001000     -0.724261000
C        3.623541000      0.694441000     -0.250869000
C        4.650366000     -0.163668000     -0.567876000
H        5.215111000     -1.957529000     -1.635956000
H        2.945394000     -2.388904000     -2.518249000
C        0.699218000     -0.928742000     -2.156371000
H        3.783796000      1.566768000      0.376666000
H        5.652213000      0.022763000     -0.194401000
H        0.357704000     -0.036528000     -2.702192000
H        0.746499000     -1.778418000     -2.855069000
O        1.211499000      3.600170000      1.160807000
H       -5.420491000     -0.219782000      1.814170000
O       -0.564056000      4.021932000     -1.017842000
H       -0.635012000      3.167832000     -1.520339000
H       -0.860604000      4.711576000     -1.615891000
H        1.608310000      2.873654000      0.656110000
H       -0.287002000      2.781610000      1.339207000
H        0.840805000      4.147899000      0.447949000

54
(L1?)NiIII-2H2OM1
Ni      -0.500405000      0.345787000     -0.492453000
O       -1.133958000      0.091801000     -2.406970000
O       -1.000686000      2.214182000     -0.741992000
N       -0.171717000     -1.608187000     -0.376753000
O        1.280431000      0.696810000     -1.362722000
C        1.902750000      0.339059000      3.538724000
C        1.514300000      1.567526000      3.011427000
C        0.754757000      1.597872000      1.849179000
N        0.372199000      0.459568000      1.245067000
C        0.725860000     -0.746339000      1.752045000
C        1.504466000     -0.831736000      2.899685000
H        2.506787000      0.291920000      4.439711000
H        1.799057000      2.503296000      3.479770000
H        0.447938000      2.537854000      1.402103000
C        0.133997000     -1.923019000      1.061200000
H        1.772127000     -1.806927000      3.294943000
C       -4.820454000     -1.454583000      0.765734000
C       -3.808906000     -2.214179000      0.178597000
C       -2.605864000     -1.594480000     -0.133334000
N       -2.401224000     -0.282983000      0.125317000
C       -3.366013000      0.447481000      0.702402000
C       -4.596362000     -0.106839000      1.035384000
H       -5.771278000     -1.914465000      1.016596000
H       -3.951320000     -3.270105000     -0.030553000
C       -1.446777000     -2.277348000     -0.791616000
H       -3.141680000      1.495215000      0.880170000
H       -0.706735000      0.802941000     -2.954521000
H       -0.596206000      2.528629000     -1.583417000
H       -1.385377000     -3.339939000     -0.524148000
H       -1.507837000     -2.223691000     -1.882952000
H       -0.809953000     -2.187924000      1.551836000
H        0.781060000     -2.805962000      1.107217000
C        4.596544000     -1.446250000     -0.360738000
C        3.391344000     -2.122858000     -0.651083000
C        2.257767000     -1.401627000     -0.955574000
C        2.317329000      0.038273000     -0.973813000
C        3.524547000      0.702794000     -0.591686000
C        4.657603000     -0.041811000     -0.336880000
H        5.488800000     -2.024945000     -0.139821000
H        3.376343000     -3.209835000     -0.647105000
C        0.944303000     -2.012796000     -1.307396000
H        3.541200000      1.788406000     -0.590927000
H        5.598447000      0.450052000     -0.112349000
H        0.620133000     -1.703309000     -2.307489000
H        0.998061000     -3.108539000     -1.288143000
O       -0.840327000      4.275772000      0.898760000
H       -2.087585000      0.239351000     -2.503702000
H       -5.360791000      0.512756000      1.491073000
O       -0.158009000      2.422786000     -3.352945000
H        0.769658000      2.495268000     -3.612113000
H       -0.643359000      2.936383000     -4.013556000
H       -0.449604000      5.095618000      0.571220000
H       -0.957824000      2.970227000     -0.085923000
H       -1.580291000      4.561268000      1.448736000

54
(L1?)NiIII-2H2OM3
Ni      -0.484690000      0.382225000     -0.453515000
O       -0.919604000      0.470370000     -2.515650000
O       -1.152100000      2.331869000     -0.403596000
N       -0.015644000     -1.643487000     -0.643279000
O        1.282509000      1.013984000     -0.858349000
C        1.432073000     -0.424127000      3.854456000
C        0.962278000      0.858557000      3.583806000
C        0.338064000      1.104614000      2.367190000
N        0.159908000      0.123385000      1.466520000
C        0.592284000     -1.124100000      1.719825000
C        1.250321000     -1.428365000      2.908379000
H        1.932368000     -0.641893000      4.793127000
H        1.084468000      1.668129000      4.294775000
H       -0.021975000      2.097364000      2.105789000
C        0.224961000     -2.187038000      0.721398000
H        1.587405000     -2.443736000      3.094993000
C       -4.689318000     -1.582036000      0.264200000
C       -3.657362000     -2.260495000     -0.382215000
C       -2.433519000     -1.627373000     -0.556279000
N       -2.251102000     -0.361360000     -0.100477000
C       -3.230825000      0.299749000      0.534648000
C       -4.473509000     -0.288384000      0.731587000
H       -5.651180000     -2.064566000      0.408795000
H       -3.792979000     -3.274791000     -0.745062000
C       -1.247806000     -2.225675000     -1.245063000
H       -3.003985000      1.309651000      0.858262000
H       -0.617952000      1.335635000     -2.888790000
H       -0.875089000      2.794933000     -1.220182000
H       -1.237832000     -3.320035000     -1.171057000
H       -1.247298000     -1.978127000     -2.312119000
H       -0.699044000     -2.669324000      1.061449000
H        0.988760000     -2.972214000      0.685391000
C        4.792867000     -1.049369000     -0.697626000
C        3.603694000     -1.752472000     -1.007737000
C        2.390387000     -1.106273000     -1.061641000
C        2.358878000      0.323646000     -0.791000000
C        3.582711000      1.018144000     -0.469677000
C        4.773112000      0.339173000     -0.437398000
H        5.735118000     -1.590008000     -0.664742000
H        3.666304000     -2.813715000     -1.233940000
C        1.153539000     -1.795500000     -1.546206000
H        3.518637000      2.082683000     -0.269715000
H        5.697052000      0.858016000     -0.203074000
H        0.851508000     -1.373503000     -2.513269000
H        1.360274000     -2.862940000     -1.698934000
O       -0.901998000      4.079611000      1.618493000
H       -1.857827000      0.424061000     -2.744336000
H       -5.252069000      0.270007000      1.239433000
O       -0.384855000      3.082660000     -3.005658000
H        0.482469000      3.428138000     -3.251538000
H       -1.005672000      3.575494000     -3.559345000
H       -0.314978000      4.843214000      1.572285000
H       -1.034242000      2.986444000      0.334104000
H       -1.701639000      4.415005000      2.040967000

54
(L1?)NiIII-2H2OM5
Ni      -0.580054000      0.463967000     -0.396712000
O       -1.179552000      0.414346000     -2.420629000
O       -1.197211000      2.398584000     -0.328602000
N       -0.134355000     -1.638104000     -0.458682000
O        1.281236000      0.937207000     -1.120068000
C        2.185684000     -0.187998000      3.558710000
C        1.720988000      1.095877000      3.289550000
C        0.838369000      1.290556000      2.218440000
N        0.403742000      0.277472000      1.453576000
C        0.838367000     -0.972798000      1.719769000
C        1.740724000     -1.237043000      2.761115000
H        2.874707000     -0.370209000      4.377255000
H        2.026018000      1.944630000      3.892084000
H        0.464063000      2.284782000      1.979403000
C        0.223989000     -2.073573000      0.912091000
H        2.065988000     -2.256926000      2.945635000
C       -4.849362000     -1.689856000      0.527992000
C       -3.769750000     -2.362595000     -0.035258000
C       -2.570760000     -1.671314000     -0.239979000
N       -2.425756000     -0.376839000      0.120437000
C       -3.464483000      0.270987000      0.667801000
C       -4.696489000     -0.352353000      0.888691000
H       -5.792463000     -2.202136000      0.690019000
H       -3.851212000     -3.404815000     -0.329009000
C       -1.383867000     -2.289790000     -0.917092000
H       -3.294987000      1.310164000      0.932209000
H       -0.943435000      1.261947000     -2.865270000
H       -1.098105000      2.842013000     -1.195312000
H       -1.353647000     -3.375330000     -0.749379000
H       -1.453000000     -2.148482000     -2.003305000
H       -0.691839000     -2.392143000      1.425016000
H        0.872978000     -2.958349000      0.882639000
C        4.690934000     -1.308291000     -0.866357000
C        3.444182000     -1.952124000     -0.992228000
C        2.261653000     -1.229351000     -1.109283000
C        2.334760000      0.225121000     -1.105663000
C        3.623582000      0.859464000     -1.022895000
C        4.773495000      0.097549000     -0.903785000
H        5.595999000     -1.902501000     -0.781812000
H        3.417127000     -3.037598000     -1.058700000
C        0.966182000     -1.898917000     -1.432490000
H        3.656147000      1.944481000     -1.029213000
H        5.744085000      0.582627000     -0.861046000
H        0.602933000     -1.525853000     -2.399266000
H        1.122748000     -2.981923000     -1.525786000
O       -0.659003000      4.188601000      1.601235000
H       -2.125129000      0.309716000     -2.586060000
H       -5.504556000      0.203456000      1.351919000
O       -0.800969000      3.048790000     -3.029080000
H        0.032621000      3.413103000     -3.352012000
H       -1.477938000      3.501880000     -3.549443000
H       -0.176020000      4.998374000      1.398710000
H       -1.022760000      3.078734000      0.372003000
H       -1.359432000      4.470046000      2.201712000

53
(L1?)(H2O)NiIII-OHeM3
Ni       0.608906000     -0.211287000      0.648717000
O        1.254119000     -2.079876000      1.285522000
O        1.007821000      0.373138000      2.321268000
N        0.445524000     -0.781032000     -1.280061000
O       -1.309823000     -0.663239000      1.175796000
C       -1.793425000      3.504003000     -1.148948000
C       -1.515780000      3.511384000      0.215173000
C       -0.728664000      2.496687000      0.745101000
N       -0.215973000      1.534429000     -0.033514000
C       -0.469233000      1.520884000     -1.356276000
C       -1.268989000      2.491368000     -1.948290000
H       -2.415121000      4.277672000     -1.588135000
H       -1.907754000      4.284499000      0.866003000
H       -0.507207000      2.417671000      1.805068000
C        0.235212000      0.441740000     -2.118244000
H       -1.467026000      2.458722000     -3.015224000
C        5.080281000      0.308308000     -0.898366000
C        4.143472000     -0.484539000     -1.559978000
C        2.858365000     -0.566243000     -1.041897000
N        2.515796000      0.118208000      0.067881000
C        3.403072000      0.882565000      0.711111000
C        4.709327000      1.000234000      0.250758000
H        6.092591000      0.385465000     -1.281828000
H        4.407037000     -1.032946000     -2.458658000
C        1.757404000     -1.416974000     -1.600663000
H        3.030624000      1.375796000      1.605230000
H        0.513083000     -2.707560000      1.477700000
H        1.854296000     -1.571716000     -2.682576000
H        1.770233000     -2.398950000     -1.116270000
H        1.225155000      0.809638000     -2.412432000
H       -0.293326000      0.175719000     -3.041722000
C       -4.356355000     -0.810613000     -1.533889000
C       -3.067924000     -1.219666000     -1.930736000
C       -2.008778000     -1.198186000     -1.048107000
C       -2.246021000     -0.752228000      0.315039000
C       -3.578867000     -0.370581000      0.700998000
C       -4.603189000     -0.386636000     -0.213218000
H       -5.168822000     -0.834551000     -2.253913000
H       -2.915775000     -1.575694000     -2.946831000
C       -0.670767000     -1.754755000     -1.422382000
H       -3.719732000     -0.034422000      1.723698000
H       -5.601518000     -0.074267000      0.074765000
H       -0.433686000     -2.605393000     -0.770898000
H       -0.696087000     -2.121740000     -2.457230000
O       -1.134467000      1.294123000      3.866601000
H        1.588829000     -1.772540000      2.143969000
H        5.416172000      1.622531000      0.787302000
O       -0.806586000     -3.805980000      1.382820000
H       -0.563130000     -4.738206000      1.356204000
H       -1.482534000     -3.751598000      2.066204000
H       -1.786401000      0.751276000      4.319538000
H        0.179717000      0.518148000      2.829360000
H       -0.749760000      1.831421000      4.567280000

53
(L1?)(H2O)NiIII-OHeM5
Ni      -0.570061000      0.509591000      0.297381000
O       -1.359355000      1.986236000     -0.976073000
O       -1.194036000      1.251686000      1.898737000
N       -0.036308000     -0.701150000     -1.407248000
O        1.232648000      1.508345000      0.197565000
C        2.550603000     -2.608691000      2.207008000
C        1.984135000     -1.647423000      3.039869000
C        0.983557000     -0.830596000      2.529735000
N        0.540070000     -0.960536000      1.271225000
C        1.070250000     -1.896054000      0.462596000
C        2.090818000     -2.734434000      0.899067000
H        3.342685000     -3.255043000      2.571510000
H        2.313355000     -1.524533000      4.065297000
H        0.513727000     -0.046374000      3.116585000
C        0.434143000     -2.013988000     -0.893059000
H        2.509370000     -3.476777000      0.226084000
C       -4.543749000     -2.109496000     -0.662512000
C       -3.537082000     -1.901258000     -1.601194000
C       -2.426638000     -1.146366000     -1.241074000
N       -2.307136000     -0.622638000     -0.005155000
C       -3.267875000     -0.835443000      0.908779000
C       -4.406005000     -1.572645000      0.614635000
H       -5.419725000     -2.695074000     -0.922357000
H       -3.606641000     -2.319798000     -2.600323000
C       -1.293456000     -0.840201000     -2.175891000
H       -3.094812000     -0.403358000      1.890431000
H       -0.877494000      2.821001000     -0.791832000
H       -1.202083000     -1.607880000     -2.956351000
H       -1.475867000      0.117124000     -2.676884000
H       -0.441643000     -2.668066000     -0.804274000
H        1.111162000     -2.493344000     -1.612393000
C        4.704421000      0.068516000     -1.387350000
C        3.481434000     -0.259235000     -2.004141000
C        2.283939000      0.213178000     -1.509981000
C        2.303708000      1.070058000     -0.336413000
C        3.570592000      1.420304000      0.251291000
C        4.739075000      0.911138000     -0.257970000
H        5.630929000     -0.321448000     -1.798043000
H        3.487517000     -0.879920000     -2.896883000
C        0.993603000     -0.022915000     -2.228690000
H        3.553703000      2.064476000      1.124574000
H        5.690541000      1.155996000      0.202414000
H        0.558090000      0.935817000     -2.537489000
H        1.183173000     -0.605471000     -3.141844000
O       -2.984657000      3.099319000      0.922606000
H       -2.254152000      2.200109000     -0.649684000
H       -5.162159000     -1.725579000      1.376145000
O       -0.624505000      4.403063000      0.143363000
H        0.097492000      4.416204000      0.781505000
H       -0.550857000      5.239427000     -0.330762000
H       -2.439568000      3.900253000      0.851405000
H       -1.889974000      1.938807000      1.745069000
H       -3.845045000      3.379283000      1.251857000

53
(L1?)(H2O)NiIII-OHaM3
Ni      -0.446096000      0.567862000      0.414665000
O       -0.383637000      2.284073000     -0.251502000
O       -0.580156000      1.214614000      2.373780000
N       -0.243707000     -0.113922000     -1.548787000
O        1.516795000      0.533163000      0.818189000
C       -0.049732000     -4.017906000      1.368203000
C       -0.190369000     -3.119856000      2.423575000
C       -0.345795000     -1.772383000      2.138042000
N       -0.383446000     -1.330328000      0.870089000
C       -0.244522000     -2.181418000     -0.165645000
C       -0.070701000     -3.543160000      0.061783000
H        0.081638000     -5.077775000      1.561023000
H       -0.170490000     -3.449518000      3.455859000
H       -0.431728000     -1.010015000      2.905915000
C       -0.334053000     -1.600498000     -1.545605000
H        0.041695000     -4.217862000     -0.781139000
C       -4.997630000      0.271949000     -1.031023000
C       -3.915117000      0.324565000     -1.903665000
C       -2.628695000      0.406504000     -1.381914000
N       -2.422579000      0.424206000     -0.051506000
C       -3.458438000      0.345712000      0.795936000
C       -4.767786000      0.275667000      0.342420000
H       -6.009584000      0.215310000     -1.418790000
H       -4.060337000      0.307453000     -2.979339000
C       -1.398122000      0.510993000     -2.236250000
H       -3.219246000      0.322482000      1.855804000
H       -0.868991000      2.875137000      0.339469000
H       -1.355738000      1.720514000      2.642430000
H       -1.559595000      0.055103000     -3.221463000
H       -1.153383000      1.567217000     -2.383076000
H       -1.291790000     -1.894023000     -1.992321000
H        0.444258000     -2.024436000     -2.191429000
C        4.582181000     -0.811655000     -1.509947000
C        3.337699000     -0.540014000     -2.113658000
C        2.272096000     -0.053819000     -1.386106000
C        2.451219000      0.150740000      0.041428000
C        3.741254000     -0.109251000      0.628671000
C        4.778481000     -0.581086000     -0.135320000
H        5.398562000     -1.188487000     -2.118576000
H        3.229699000     -0.689226000     -3.185281000
C        1.035004000      0.409190000     -2.090757000
H        3.842455000      0.073052000      1.693441000
H        5.745540000     -0.779691000      0.314299000
H        0.967876000      1.501141000     -2.010086000
H        1.105480000      0.162171000     -3.159328000
O        1.200502000      3.066492000      2.456631000
H       -5.583240000      0.215859000      1.053976000
O        2.286299000      3.054908000     -0.071420000
H        1.333945000      2.951910000     -0.267401000
H        2.534865000      3.922685000     -0.405859000
H        1.724861000      3.320502000      3.220622000
H        0.196047000      1.863657000      2.489284000
H        1.795744000      3.085359000      1.676354000

53
(L1?)(H2O)NiIII-OHaM5
Ni      -0.573677000      0.540925000     -0.032017000
O       -1.048354000      1.576124000     -1.533052000
O       -1.150989000      1.969363000      1.383090000
N        0.093320000     -1.009136000     -1.312307000
O        1.263001000      1.531056000     -0.036852000
C        2.367561000     -1.973442000      2.848249000
C        1.724383000     -0.859903000      3.382756000
C        0.776220000     -0.204786000      2.609184000
N        0.446064000     -0.627270000      1.378797000
C        1.055538000     -1.709610000      0.859969000
C        2.032597000     -2.402475000      1.567246000
H        3.124580000     -2.500035000      3.420639000
H        1.958125000     -0.496553000      4.376916000
H        0.258902000      0.685401000      2.955538000
C        0.565172000     -2.150547000     -0.490285000
H        2.515577000     -3.266989000      1.121826000
C       -4.367511000     -2.433755000     -0.391107000
C       -3.338629000     -2.376242000     -1.327028000
C       -2.287864000     -1.489664000     -1.121343000
N       -2.248483000     -0.692217000     -0.032902000
C       -3.227486000     -0.761595000      0.880165000
C       -4.309956000     -1.618302000      0.735829000
H       -5.196931000     -3.119155000     -0.532684000
H       -3.345569000     -3.013366000     -2.205802000
C       -1.132048000     -1.343962000     -2.072515000
H       -3.119427000     -0.117038000      1.749109000
H       -1.038684000      2.543278000     -1.303016000
H       -2.071547000      2.286342000      1.271759000
H       -0.996161000     -2.253370000     -2.673210000
H       -1.321604000     -0.515621000     -2.764543000
H       -0.281959000     -2.831529000     -0.344262000
H        1.334773000     -2.721888000     -1.025235000
C        4.812778000     -0.089467000     -1.230509000
C        3.619184000     -0.557964000     -1.812121000
C        2.390582000     -0.034971000     -1.463180000
C        2.351520000      1.024979000     -0.465712000
C        3.590669000      1.507452000      0.087725000
C        4.789386000      0.949166000     -0.280462000
H        5.760134000     -0.526763000     -1.531060000
H        3.671847000     -1.337368000     -2.568504000
C        1.151198000     -0.458654000     -2.192186000
H        3.526153000      2.305229000      0.820681000
H        5.717184000      1.304909000      0.155094000
H        0.703113000      0.403301000     -2.703407000
H        1.418679000     -1.197726000     -2.960849000
O       -1.026732000      4.067125000     -0.413450000
H       -5.082106000     -1.650050000      1.495931000
O       -3.481268000      3.378333000      0.764982000
H       -4.216086000      3.108944000      0.203044000
H       -3.890475000      3.891493000      1.471660000
H       -0.647646000      4.870817000     -0.783515000
H       -0.632670000      2.755076000      1.132627000
H       -1.946588000      4.273567000     -0.183157000

52
(L1?)(H2O)NiIII=OeM1
Ni      -0.554730000      0.446186000      0.586637000
O       -1.473229000      2.155118000      0.910434000
O       -0.860795000      0.300155000      2.341394000
N       -0.447762000      0.456272000     -1.517274000
O        1.124548000      1.310697000      0.765428000
C        1.797642000     -3.546167000      0.027980000
C        1.542091000     -3.090549000      1.316467000
C        0.776445000     -1.944624000      1.489732000
N        0.286138000     -1.292982000      0.427706000
C        0.509634000     -1.718068000     -0.831077000
C        1.274920000     -2.854238000     -1.060527000
H        2.406439000     -4.430453000     -0.132630000
H        1.942688000     -3.596800000      2.186953000
H        0.578576000     -1.480389000      2.452314000
C       -0.165721000     -0.943392000     -1.924303000
H        1.456229000     -3.182773000     -2.079065000
C       -4.967646000     -0.815231000     -0.652816000
C       -4.114208000     -0.163437000     -1.540963000
C       -2.822022000      0.133125000     -1.125493000
N       -2.405735000     -0.222292000      0.102007000
C       -3.210349000     -0.832491000      0.970814000
C       -4.516405000     -1.154331000      0.619719000
H       -5.982723000     -1.053808000     -0.954558000
H       -4.445418000      0.117254000     -2.535876000
C       -1.800414000      0.883223000     -1.934498000
H       -2.758768000     -1.006455000      1.947981000
H       -0.800162000      2.889348000      0.880364000
H       -1.957213000      0.751785000     -3.014314000
H       -1.882786000      1.954567000     -1.714399000
H       -1.121517000     -1.432151000     -2.150186000
H        0.428616000     -0.970959000     -2.846275000
C        4.207249000      0.116759000     -1.675605000
C        3.009615000      0.566233000     -2.241021000
C        1.952460000      0.951817000     -1.428561000
C        2.100331000      0.883857000     -0.017124000
C        3.290758000      0.383269000      0.546801000
C        4.341629000      0.028467000     -0.287593000
H        5.029986000     -0.175245000     -2.320541000
H        2.904669000      0.618142000     -3.323199000
C        0.625523000      1.393544000     -1.960320000
H        3.338561000      0.312855000      1.631102000
H        5.272071000     -0.331898000      0.140976000
H        0.353986000      2.379054000     -1.560374000
H        0.639052000      1.452105000     -3.058239000
O        1.695745000      0.216708000      3.438162000
H       -1.478694000      1.786520000      1.857669000
H       -5.163169000     -1.652493000      1.332866000
O        0.469291000      3.957913000      0.606518000
H        1.161861000      3.365659000      0.929350000
H        0.561609000      4.778907000      1.098475000
H        0.804690000      0.430127000      3.082440000
H        1.581675000      0.205591000      4.391106000

52
(L1?)(H2O)NiIII=OeM3
Ni      -0.613468000      0.419007000      0.628758000
O       -1.651829000      2.345530000      0.672321000
O       -0.960270000      0.312670000      2.370918000
N       -0.447479000      0.414844000     -1.426587000
O        1.100317000      1.359887000      0.889800000
C        2.101315000     -3.484377000     -0.094082000
C        1.813273000     -3.127448000      1.219687000
C        0.946406000     -2.066468000      1.452100000
N        0.370027000     -1.407877000      0.438231000
C        0.638041000     -1.744523000     -0.833487000
C        1.510664000     -2.781647000     -1.140162000
H        2.789792000     -4.296739000     -0.305334000
H        2.265900000     -3.646372000      2.056912000
H        0.730689000     -1.676864000      2.444362000
C       -0.124105000     -0.972644000     -1.871677000
H        1.728990000     -3.023240000     -2.176039000
C       -4.958917000     -0.960235000     -0.723228000
C       -4.089412000     -0.282886000     -1.574553000
C       -2.826582000      0.059198000     -1.107806000
N       -2.440715000     -0.272386000      0.140390000
C       -3.263704000     -0.929880000      0.963568000
C       -4.543651000     -1.291015000      0.563204000
H       -5.952072000     -1.232709000     -1.065919000
H       -4.384045000     -0.021200000     -2.585846000
C       -1.796855000      0.815420000     -1.894743000
H       -2.857932000     -1.142092000      1.950192000
H       -0.992344000      3.079579000      0.594529000
H       -1.908532000      0.655502000     -2.975811000
H       -1.905638000      1.887883000     -1.700288000
H       -1.073329000     -1.488920000     -2.060028000
H        0.418428000     -0.944028000     -2.825287000
C        4.218221000      0.213670000     -1.569891000
C        3.002459000      0.619381000     -2.123070000
C        1.941793000      0.992275000     -1.306071000
C        2.097425000      0.960840000      0.105036000
C        3.316011000      0.517332000      0.653754000
C        4.366402000      0.164796000     -0.182382000
H        5.041307000     -0.069866000     -2.217603000
H        2.879239000      0.648782000     -3.204324000
C        0.608568000      1.387562000     -1.851227000
H        3.414466000      0.476045000      1.735094000
H        5.309324000     -0.157468000      0.249192000
H        0.294536000      2.366845000     -1.469694000
H        0.633908000      1.431812000     -2.949424000
O        1.346938000      0.250947000      3.489524000
H       -1.835120000      2.269100000      1.620198000
H       -5.196064000     -1.819320000      1.248769000
O        0.432035000      3.967468000      0.294915000
H        0.999507000      3.285304000      0.688544000
H        0.676305000      4.805452000      0.696428000
H        1.258063000      0.817221000      2.703909000
H        0.587232000      0.492891000      4.028363000

52
(L1?)(H2O)NiIII=OeM5
Ni      -0.606674000      0.498130000      0.697760000
O       -1.499946000      2.424502000      0.362256000
O       -0.999721000      0.501249000      2.446492000
N       -0.480824000      0.218335000     -1.466223000
O        1.229243000      1.363090000      0.758001000
C        2.092584000     -3.483956000      0.275728000
C        1.849380000     -2.970875000      1.546127000
C        0.985028000     -1.892296000      1.678559000
N        0.365573000     -1.354009000      0.616873000
C        0.590780000     -1.843993000     -0.613963000
C        1.459006000     -2.910728000     -0.821005000
H        2.777339000     -4.315037000      0.137837000
H        2.332572000     -3.383036000      2.424559000
H        0.808470000     -1.396558000      2.630202000
C       -0.193693000     -1.209270000     -1.725775000
H        1.638669000     -3.272995000     -1.828856000
C       -5.073091000     -0.910119000     -0.733264000
C       -4.138357000     -0.368513000     -1.610119000
C       -2.881864000     -0.021025000     -1.124550000
N       -2.554172000     -0.211028000      0.166456000
C       -3.448335000     -0.741030000      1.010876000
C       -4.724558000     -1.102843000      0.600324000
H       -6.060396000     -1.186335000     -1.089963000
H       -4.374864000     -0.216532000     -2.658896000
C       -1.809308000      0.596069000     -1.977617000
H       -3.108069000     -0.864709000      2.036053000
H       -0.804305000      3.132682000      0.323287000
H       -1.934309000      0.313127000     -3.033579000
H       -1.885432000      1.687194000     -1.916448000
H       -1.153783000     -1.733767000     -1.809280000
H        0.320119000     -1.337774000     -2.689129000
C        4.218619000      0.006439000     -1.748034000
C        2.958249000      0.311123000     -2.266533000
C        1.930526000      0.757636000     -1.444958000
C        2.176846000      0.928032000     -0.050527000
C        3.460839000      0.626801000      0.459910000
C        4.459158000      0.163119000     -0.379228000
H        5.007154000     -0.343577000     -2.406006000
H        2.772139000      0.203736000     -3.333726000
C        0.584578000      1.105286000     -1.997259000
H        3.629471000      0.745808000      1.526775000
H        5.435834000     -0.077235000      0.029899000
H        0.304114000      2.129569000     -1.717990000
H        0.601997000      1.049285000     -3.096781000
O        1.366140000      0.610420000      3.496233000
H       -2.046354000      2.622687000      1.130533000
H       -5.423915000     -1.527999000      1.311156000
O        0.631193000      3.959532000      0.094938000
H        1.199209000      3.300422000      0.523663000
H        0.873686000      4.817811000      0.451976000
H        1.382010000      1.051640000      2.629666000
H        0.587908000      0.971375000      3.932525000

52
(L1?)(H2O)NiIII=OaM3
Ni      -0.621769000      0.661164000     -0.071879000
O       -1.255249000      1.537298000     -1.671295000
O       -1.161888000      2.134272000      1.305064000
N       -0.209858000     -1.112484000     -1.210524000
O        1.315359000      1.383062000     -0.279699000
C        2.288082000     -1.900382000      2.844171000
C        1.762724000     -0.707850000      3.333379000
C        0.792964000     -0.053380000      2.584624000
N        0.335606000     -0.537567000      1.422193000
C        0.828107000     -1.698135000      0.954108000
C        1.815608000     -2.403129000      1.636626000
H        3.059127000     -2.430673000      3.394366000
H        2.103587000     -0.282955000      4.270750000
H        0.359325000      0.890719000      2.903857000
C        0.198036000     -2.210534000     -0.313663000
H        2.204237000     -3.329327000      1.222935000
C       -4.770130000     -1.849493000      0.017531000
C       -3.774214000     -2.046520000     -0.934321000
C       -2.620506000     -1.272775000     -0.870777000
N       -2.446491000     -0.352789000      0.096862000
C       -3.396221000     -0.171326000      1.021918000
C       -4.579876000     -0.898239000      1.015058000
H       -5.680992000     -2.439034000     -0.014653000
H       -3.886801000     -2.788372000     -1.719050000
C       -1.503520000     -1.370547000     -1.871233000
H       -3.177805000      0.577681000      1.778848000
H       -1.804691000      2.696150000      0.824966000
H       -1.512793000     -2.341575000     -2.387685000
H       -1.633878000     -0.573386000     -2.612708000
H       -0.705690000     -2.770266000     -0.041619000
H        0.863247000     -2.921362000     -0.824254000
C        4.544287000     -0.860104000     -1.399962000
C        3.278507000     -1.174121000     -1.915456000
C        2.155858000     -0.441124000     -1.573852000
C        2.309834000      0.680946000     -0.667829000
C        3.621541000      0.995139000     -0.176475000
C        4.708390000      0.230331000     -0.527935000
H        5.403445000     -1.459426000     -1.685336000
H        3.176648000     -2.006582000     -2.608355000
C        0.827780000     -0.738181000     -2.194965000
H        3.708447000      1.841063000      0.499021000
H        5.693105000      0.466970000     -0.137906000
H        0.430961000      0.155848000     -2.698133000
H        0.947906000     -1.534103000     -2.946362000
O        0.636003000      4.004772000      0.744429000
H       -5.329271000     -0.723246000      1.778574000
O       -1.800863000      3.902959000     -0.633111000
H       -1.638589000      3.112324000     -1.216593000
H       -2.438148000      4.461616000     -1.083310000
H        1.185237000      3.444546000      0.182525000
H       -0.397087000      2.773952000      1.337126000
H       -0.065219000      4.324357000      0.147123000

52
(L1?)(H2O)NiIII=OaM5
Ni      -0.665706000      0.689261000     -0.196032000
O       -1.027845000      1.424549000     -1.899272000
O       -0.963356000      2.461294000      0.884108000
N       -0.475625000     -1.278596000     -1.016506000
O        1.297370000      1.184878000     -0.604703000
C        2.203373000     -1.677388000      2.953324000
C        1.878227000     -0.357582000      3.250143000
C        0.912563000      0.277156000      2.479935000
N        0.271151000     -0.333519000      1.474340000
C        0.582941000     -1.611239000      1.188463000
C        1.547812000     -2.313220000      1.905058000
H        2.962707000     -2.202078000      3.524768000
H        2.368756000      0.178234000      4.054826000
H        0.644822000      1.314487000      2.657785000
C       -0.206199000     -2.238328000      0.072105000
H        1.782962000     -3.338621000      1.634562000
C       -5.092321000     -1.216212000      0.253677000
C       -4.133172000     -1.697324000     -0.632954000
C       -2.888463000     -1.079463000     -0.676171000
N       -2.590692000     -0.042281000      0.129400000
C       -3.508256000      0.416452000      0.988331000
C       -4.777238000     -0.141849000      1.079376000
H       -6.072599000     -1.679830000      0.302558000
H       -4.344677000     -2.538212000     -1.286437000
C       -1.800711000     -1.480423000     -1.633474000
H       -3.194590000      1.254471000      1.605025000
H       -1.169316000      3.103115000      0.177359000
H       -1.937760000     -2.514853000     -1.982079000
H       -1.838878000     -0.813203000     -2.502907000
H       -1.174008000     -2.563823000      0.473260000
H        0.298515000     -3.138635000     -0.307771000
C        4.306684000     -1.503037000     -1.249901000
C        3.003312000     -1.820808000     -1.664950000
C        1.952438000     -0.940808000     -1.486752000
C        2.218465000      0.340276000     -0.864831000
C        3.566186000      0.656474000     -0.487989000
C        4.579820000     -0.259562000     -0.660167000
H        5.107564000     -2.220001000     -1.402171000
H        2.817475000     -2.776825000     -2.150495000
C        0.591886000     -1.249486000     -2.038101000
H        3.726341000      1.624881000     -0.023083000
H        5.590998000     -0.020685000     -0.345998000
H        0.296349000     -0.472579000     -2.753910000
H        0.626160000     -2.210827000     -2.574651000
O        1.515833000      3.541691000      1.013794000
H       -5.497024000      0.257051000      1.785097000
O       -0.133537000      3.878703000     -1.281429000
H       -0.378835000      3.025188000     -1.720719000
H       -0.325557000      4.570064000     -1.919307000
H        1.539815000      4.437686000      1.363220000
H       -0.070841000      2.796338000      1.151899000
H        1.315764000      3.659413000      0.066712000

52
(L1?)NiIII-2OHM3
Ni      -0.558577000      0.610249000      0.112375000
O       -1.157304000      1.707887000     -1.236958000
O       -1.076198000      1.720212000      1.497222000
N       -0.039713000     -0.803735000     -1.302521000
O        1.425418000      1.524815000      0.045948000
C        2.333877000     -2.095297000      2.689730000
C        1.738602000     -0.992103000      3.295067000
C        0.791892000     -0.267954000      2.581608000
N        0.426636000     -0.631204000      1.347209000
C        0.981893000     -1.703574000      0.752830000
C        1.955543000     -2.456522000      1.399340000
H        3.092700000     -2.667599000      3.214206000
H        2.013717000     -0.682337000      4.296785000
H        0.302596000      0.634417000      2.943627000
C        0.429221000     -2.029185000     -0.602592000
H        2.405186000     -3.308720000      0.898879000
C       -4.593299000     -2.043921000     -0.444366000
C       -3.564966000     -1.999130000     -1.381508000
C       -2.438325000     -1.234447000     -1.098057000
N       -2.322251000     -0.563226000      0.059051000
C       -3.303459000     -0.605787000      0.964561000
C       -4.464608000     -1.337615000      0.748452000
H       -5.485598000     -2.629397000     -0.642440000
H       -3.635490000     -2.541926000     -2.319187000
C       -1.293596000     -1.046304000     -2.052212000
H       -3.128094000     -0.031421000      1.871154000
H       -2.620281000      2.529681000      0.947591000
H       -1.184260000     -1.900316000     -2.734952000
H       -1.475682000     -0.139862000     -2.640322000
H       -0.437548000     -2.689083000     -0.474602000
H        1.156083000     -2.576536000     -1.216674000
C        4.711231000     -0.376360000     -1.440005000
C        3.450720000     -0.638199000     -2.004823000
C        2.314217000     -0.003814000     -1.544795000
C        2.436240000      0.951445000     -0.454182000
C        3.746572000      1.218362000      0.083591000
C        4.851047000      0.556427000     -0.396757000
H        5.586140000     -0.892108000     -1.824379000
H        3.373856000     -1.342011000     -2.831100000
C        0.986521000     -0.211471000     -2.200820000
H        3.808271000      1.946436000      0.886366000
H        5.833156000      0.753065000      0.021205000
H        0.560471000      0.747532000     -2.523706000
H        1.109073000     -0.854636000     -3.084424000
O       -0.417350000      4.069942000      0.184725000
H       -5.245483000     -1.355624000      1.500361000
O       -3.125280000      3.006390000      0.255469000
H       -2.020669000      2.079775000     -0.973659000
H       -4.023438000      3.108825000      0.575994000
H       -0.391252000      3.445238000     -0.559753000
H       -0.669458000      2.589884000      1.267635000
H       -1.346786000      4.335651000      0.187113000

52
(L1?)NiIII-2OHM5
Ni      -0.688398000      0.760759000     -0.214221000
O       -1.137832000      1.187288000     -1.998323000
O       -0.994332000      2.292949000      0.838492000
N       -0.491085000     -1.315782000     -0.950490000
O        1.307309000      1.193790000     -0.676451000
C        2.204446000     -1.573621000      3.016409000
C        1.914426000     -0.228562000      3.223211000
C        0.976537000      0.384963000      2.402425000
N        0.333430000     -0.276738000      1.430994000
C        0.604419000     -1.576395000      1.233715000
C        1.541020000     -2.259049000      2.004541000
H        2.942198000     -2.081182000      3.630190000
H        2.411737000      0.344086000      3.997836000
H        0.736344000      1.439301000      2.496883000
C       -0.205025000     -2.241462000      0.158172000
H        1.745322000     -3.307303000      1.806086000
C       -5.108191000     -1.123347000      0.319382000
C       -4.159593000     -1.677392000     -0.535841000
C       -2.900461000     -1.091838000     -0.608377000
N       -2.586105000     -0.023297000      0.143533000
C       -3.490293000      0.513277000      0.968405000
C       -4.772345000     -0.010133000      1.083528000
H       -6.099349000     -1.560496000      0.390071000
H       -4.391032000     -2.547250000     -1.143082000
C       -1.819675000     -1.562528000     -1.542571000
H       -3.147005000      1.381483000      1.525229000
H       -0.708575000      3.456550000     -0.656297000
H       -1.955024000     -2.622178000     -1.805646000
H       -1.871900000     -0.972100000     -2.463481000
H       -1.165470000     -2.549380000      0.589944000
H        0.288304000     -3.156977000     -0.201254000
C        4.291517000     -1.523406000     -1.243842000
C        2.983834000     -1.860022000     -1.628890000
C        1.931407000     -0.978895000     -1.465257000
C        2.212537000      0.332548000     -0.899345000
C        3.568392000      0.661485000     -0.544680000
C        4.576570000     -0.258977000     -0.697173000
H        5.090716000     -2.245963000     -1.379753000
H        2.795148000     -2.834509000     -2.074322000
C        0.565821000     -1.312519000     -1.983367000
H        3.727276000      1.645619000     -0.113193000
H        5.592333000     -0.014704000     -0.403123000
H        0.251347000     -0.552611000     -2.711456000
H        0.602052000     -2.289315000     -2.491421000
O        1.611360000      3.464368000      1.002136000
H       -5.486976000      0.445834000      1.759263000
O       -0.066350000      3.761996000     -1.326474000
H       -0.579276000      1.954128000     -2.221571000
H       -0.447934000      4.556734000     -1.709471000
H        1.648591000      4.354675000      1.363460000
H       -0.135248000      2.681987000      1.102109000
H        1.384586000      3.595155000      0.065222000

52
(L1?)(H2O)NiIV=OeM2
Ni      -0.582347000      0.681517000      0.021941000
O       -1.333438000      1.979482000     -1.550789000
O       -1.158721000      2.015943000      1.357466000
N       -0.301107000     -0.894991000     -1.358791000
O        1.221895000      1.491242000     -0.426773000
C        2.049439000     -2.393888000      2.617383000
C        1.668230000     -1.195221000      3.216173000
C        0.824542000     -0.343718000      2.517062000
N        0.358113000     -0.649374000      1.297828000
C        0.704014000     -1.814198000      0.721454000
C        1.562845000     -2.708540000      1.352622000
H        2.716901000     -3.077941000      3.131711000
H        2.021940000     -0.920956000      4.203448000
H        0.499171000      0.612124000      2.916974000
C        0.032286000     -2.121054000     -0.588947000
H        1.834150000     -3.639161000      0.863257000
C       -4.871803000     -1.464247000     -0.099044000
C       -3.922675000     -1.614460000     -1.107191000
C       -2.706344000     -0.952878000     -0.992092000
N       -2.431278000     -0.179080000      0.082279000
C       -3.336688000     -0.046087000      1.063708000
C       -4.575074000     -0.670848000      1.005560000
H       -5.828817000     -1.970890000     -0.171089000
H       -4.119477000     -2.239615000     -1.972476000
C       -1.616976000     -1.023015000     -2.025768000
H       -3.038241000      0.581145000      1.899806000
H       -0.868714000      2.825261000     -1.424417000
H       -1.684744000     -1.948695000     -2.613007000
H       -1.706933000     -0.186460000     -2.727975000
H       -0.906290000     -2.645207000     -0.371466000
H        0.638538000     -2.807636000     -1.193687000
C        4.407932000     -0.941517000     -1.265030000
C        3.185998000     -1.140688000     -1.930703000
C        2.089985000     -0.349317000     -1.647288000
C        2.218068000      0.698373000     -0.666071000
C        3.455697000      0.857334000      0.025665000
C        4.534898000      0.058898000     -0.286238000
H        5.258048000     -1.572318000     -1.505691000
H        3.107393000     -1.923384000     -2.681550000
C        0.770206000     -0.530592000     -2.326757000
H        3.522749000      1.637472000      0.778349000
H        5.483179000      0.197100000      0.222613000
H        0.444727000      0.404359000     -2.798527000
H        0.848151000     -1.300592000     -3.106946000
O       -0.086356000      2.984099000      1.812778000
H       -2.262738000      2.190313000     -1.395479000
H       -5.286051000     -0.538268000      1.812843000
O        0.376122000      4.028695000     -0.466476000
H        1.136896000      3.468148000     -0.695519000
H        0.604320000      4.942154000     -0.679883000
H        0.085412000      3.550140000      0.969584000
H       -0.577435000      3.522825000      2.458949000

52
(L1?)(H2O)NiIV=OeM4
Ni      -0.603191000      0.733673000      0.113803000
O       -1.251879000      2.058594000     -1.408070000
O       -0.921921000      1.899834000      1.449275000
N       -0.447191000     -0.883472000     -1.321698000
O        1.245226000      1.419096000     -0.490984000
C        2.020767000     -2.532902000      2.504522000
C        1.803957000     -1.289521000      3.092706000
C        0.986613000     -0.376952000      2.441300000
N        0.389468000     -0.672857000      1.274934000
C        0.587170000     -1.873161000      0.699746000
C        1.410526000     -2.826968000      1.289227000
H        2.661606000     -3.265414000      2.984950000
H        2.265580000     -1.022517000      4.036395000
H        0.812945000      0.624983000      2.821597000
C       -0.185492000     -2.131556000     -0.561663000
H        1.560614000     -3.786420000      0.803459000
C       -5.037113000     -1.225076000     -0.025920000
C       -4.103375000     -1.403585000     -1.043552000
C       -2.849394000     -0.817290000     -0.919255000
N       -2.522574000     -0.089281000      0.170303000
C       -3.416551000      0.074464000      1.158752000
C       -4.688576000     -0.477216000      1.095134000
H       -6.022428000     -1.673189000     -0.104327000
H       -4.340381000     -1.992635000     -1.924039000
C       -1.777518000     -0.925916000     -1.966906000
H       -3.086629000      0.666705000      2.007624000
H       -0.711025000      2.868548000     -1.249785000
H       -1.906126000     -1.835007000     -2.570300000
H       -1.832531000     -0.073446000     -2.653769000
H       -1.153643000     -2.567422000     -0.286646000
H        0.321590000     -2.874564000     -1.191408000
C        4.290249000     -1.119965000     -1.427009000
C        3.025574000     -1.307432000     -2.021162000
C        1.970996000     -0.480739000     -1.701204000
C        2.188669000      0.602543000     -0.761131000
C        3.477919000      0.753358000     -0.146662000
C        4.507097000     -0.091669000     -0.487965000
H        5.107648000     -1.782788000     -1.695416000
H        2.889964000     -2.108313000     -2.744173000
C        0.617435000     -0.608333000     -2.323921000
H        3.596080000      1.554398000      0.577437000
H        5.487574000      0.025540000     -0.038221000
H        0.339013000      0.334119000     -2.811070000
H        0.624780000     -1.398219000     -3.088217000
O        1.121408000      2.889781000      1.930158000
H       -2.170936000      2.340945000     -1.322229000
H       -5.385681000     -0.322231000      1.910554000
O        0.330031000      4.172162000     -0.591348000
H        1.126916000      4.249003000     -1.129802000
H       -0.021215000      5.069995000     -0.545409000
H        0.941572000      3.337271000      1.082260000
H        0.689516000      3.438850000      2.596805000

52
(L1?)(H2O)NiIV=OaM2
Ni      -0.426351000      0.568595000      0.024103000
O       -0.809913000      1.722637000     -1.284304000
O       -0.921187000      1.908530000      1.458376000
N        0.047255000     -0.887620000     -1.392987000
O        1.483190000      1.241986000      0.200497000
C        1.118860000     -2.765191000      2.977139000
C        0.669264000     -1.557397000      3.504516000
C        0.168321000     -0.595940000      2.640280000
N        0.095430000     -0.816114000      1.317059000
C        0.517441000     -1.983560000      0.789537000
C        1.044333000     -2.979528000      1.605075000
H        1.524258000     -3.533432000      3.627709000
H        0.709250000     -1.353257000      4.568170000
H       -0.187859000      0.372103000      2.977743000
C        0.321483000     -2.170197000     -0.685429000
H        1.382137000     -3.912655000      1.165241000
C       -4.667358000     -1.511451000     -0.801176000
C       -3.581824000     -1.619996000     -1.666582000
C       -2.398952000     -0.964990000     -1.345331000
N       -2.291951000     -0.246112000     -0.212336000
C       -3.324921000     -0.148760000      0.635504000
C       -4.538329000     -0.768619000      0.369490000
H       -5.602421000     -2.010361000     -1.034565000
H       -3.649180000     -2.199503000     -2.581996000
C       -1.179100000     -0.964032000     -2.222873000
H       -3.155453000      0.427403000      1.541000000
H       -1.695698000      2.421582000      1.126121000
H       -1.154057000     -1.844823000     -2.876888000
H       -1.190116000     -0.074167000     -2.862183000
H       -0.531712000     -2.841276000     -0.842690000
H        1.188440000     -2.668932000     -1.134863000
C        4.882749000     -0.425643000     -1.312394000
C        3.643483000     -0.745776000     -1.904191000
C        2.464804000     -0.194195000     -1.448872000
C        2.521907000      0.722871000     -0.322705000
C        3.804647000      1.057328000      0.243725000
C        4.954226000      0.486303000     -0.242222000
H        5.790728000     -0.877047000     -1.700752000
H        3.625908000     -1.419072000     -2.757850000
C        1.189575000     -0.394335000     -2.205034000
H        3.810903000      1.760034000      1.070316000
H        5.916314000      0.733884000      0.193645000
H        0.855680000      0.565606000     -2.620159000
H        1.360787000     -1.081807000     -3.044826000
O        0.377493000      4.118875000      0.957001000
H       -5.357810000     -0.674281000      1.072701000
O       -2.295023000      3.711948000      0.055359000
H       -2.006873000      3.319085000     -0.782758000
H       -3.113904000      4.186494000     -0.116377000
H        0.786291000      4.759771000      1.546310000
H       -0.232811000      2.639517000      1.435605000
H       -0.430234000      4.540227000      0.628120000

52
(L1?)(H2O)NiIV=OaM4
Ni      -0.403179000      0.586180000      0.024605000
O       -0.708241000      1.752532000     -1.254242000
O       -0.892589000      1.910145000      1.473318000
N        0.053943000     -0.857448000     -1.404957000
O        1.523656000      1.172942000      0.272647000
C        0.876355000     -2.874382000      2.962377000
C        0.456152000     -1.659694000      3.498372000
C        0.040957000     -0.656812000      2.636086000
N        0.024429000     -0.842572000      1.305594000
C        0.419463000     -2.014911000      0.768735000
C        0.859787000     -3.052914000      1.583563000
H        1.214067000     -3.675638000      3.611779000
H        0.453186000     -1.482141000      4.567528000
H       -0.289975000      0.317591000      2.980730000
C        0.302169000     -2.158093000     -0.719549000
H        1.176777000     -3.990089000      1.136829000
C       -4.684776000     -1.391549000     -0.888316000
C       -3.587236000     -1.515226000     -1.736268000
C       -2.396783000     -0.887640000     -1.388858000
N       -2.294310000     -0.182639000     -0.247753000
C       -3.338549000     -0.070625000      0.583625000
C       -4.560393000     -0.661581000      0.290887000
H       -5.626070000     -1.868211000     -1.142209000
H       -3.651227000     -2.084107000     -2.658585000
C       -1.165291000     -0.897510000     -2.249239000
H       -3.172567000      0.494090000      1.496925000
H       -1.626381000      2.467094000      1.119089000
H       -1.147137000     -1.769014000     -2.915610000
H       -1.151548000      0.002928000     -2.873195000
H       -0.530210000     -2.835734000     -0.945043000
H        1.200223000     -2.631034000     -1.134211000
C        4.899205000     -0.489424000     -1.299291000
C        3.657588000     -0.762435000     -1.908453000
C        2.485733000     -0.212157000     -1.433027000
C        2.554218000      0.652999000     -0.268063000
C        3.838646000      0.936825000      0.320451000
C        4.980955000      0.370529000     -0.187777000
H        5.801170000     -0.938142000     -1.704353000
H        3.631948000     -1.398430000     -2.789990000
C        1.210192000     -0.364521000     -2.198445000
H        3.852628000      1.600925000      1.178203000
H        5.944893000      0.581916000      0.262762000
H        0.894580000      0.613412000     -2.585895000
H        1.369912000     -1.031174000     -3.056915000
O        0.536492000      4.060226000      1.087227000
H       -5.390001000     -0.555092000      0.980377000
O       -2.095565000      3.813655000      0.048127000
H       -1.792657000      3.399326000     -0.775305000
H       -2.880255000      4.329306000     -0.160725000
H        0.920965000      4.671987000      1.722217000
H       -0.169177000      2.608238000      1.494767000
H       -0.232958000      4.516300000      0.714215000

52
(L1?)NiIV-2OHM2
Ni      -0.181886000      0.476010000      0.187315000
O        0.420810000      1.867093000     -0.807908000
O       -0.522051000      1.508526000      1.646438000
N        0.077958000     -0.721333000     -1.448383000
O        1.555937000      0.078448000      0.872373000
C       -1.846737000     -3.578382000      1.985978000
C       -1.903907000     -2.430486000      2.772627000
C       -1.388753000     -1.245370000      2.264662000
N       -0.832571000     -1.208293000      1.048949000
C       -0.751231000     -2.306235000      0.279175000
C       -1.263800000     -3.519808000      0.722805000
H       -2.252268000     -4.515693000      2.353167000
H       -2.344796000     -2.445221000      3.762671000
H       -1.394856000     -0.296217000      2.795751000
C        0.006993000     -2.144627000     -1.005142000
H       -1.197901000     -4.401700000      0.093480000
C       -4.532869000      0.799987000     -1.433849000
C       -3.515660000      0.186260000     -2.159383000
C       -2.228239000      0.171912000     -1.636912000
N       -1.984653000      0.733685000     -0.438340000
C       -2.943412000      1.326251000      0.280450000
C       -4.244030000      1.382389000     -0.203275000
H       -5.543645000      0.822660000     -1.828211000
H       -3.708464000     -0.269388000     -3.125247000
C       -1.029192000     -0.330917000     -2.371791000
H       -2.624782000      1.745425000      1.230183000
H       -0.173625000      4.924275000      0.878590000
H       -1.276706000     -1.157824000     -3.046855000
H       -0.652727000      0.493372000     -2.987130000
H       -0.406317000     -2.772061000     -1.803526000
H        1.037782000     -2.486039000     -0.845188000
C        4.981875000     -0.979322000     -1.056243000
C        3.781146000     -0.948965000     -1.792590000
C        2.588349000     -0.553668000     -1.222435000
C        2.594716000     -0.207775000      0.186521000
C        3.835869000     -0.243580000      0.920769000
C        5.001466000     -0.617263000      0.304317000
H        5.899240000     -1.286141000     -1.549461000
H        3.802775000     -1.231654000     -2.841793000
C        1.379264000     -0.400678000     -2.091366000
H        3.789471000      0.041311000      1.966098000
H        5.933005000     -0.638038000      0.859627000
H        1.308400000      0.647765000     -2.400336000
H        1.493063000     -1.016641000     -2.994055000
O        1.881331000      2.688073000      2.197739000
H       -5.010240000      1.871099000      0.387356000
O        0.552926000      4.449823000      0.461557000
H        0.265272000      2.693012000     -0.306440000
H        0.960710000      5.092703000     -0.128749000
H        2.102575000      3.006855000      3.077661000
H        0.357804000      1.844141000      1.961041000
H        1.661198000      3.483266000      1.683455000

52
(L1?)NiIV-2OHM4
Ni      -0.469030000      0.527748000      0.271371000
O       -0.863946000      1.933831000     -0.797537000
O       -0.886925000      1.294850000      1.882272000
N        0.029736000     -0.491414000     -1.457985000
O        1.533831000      1.176913000      0.567972000
C        1.376622000     -3.355008000      2.245279000
C        0.880960000     -2.351396000      3.073520000
C        0.294316000     -1.236513000      2.495034000
N        0.178307000     -1.120640000      1.162629000
C        0.644537000     -2.085679000      0.345396000
C        1.260199000     -3.219044000      0.866397000
H        1.851632000     -4.234134000      2.668637000
H        0.953693000     -2.418572000      4.152815000
H       -0.094851000     -0.406490000      3.077274000
C        0.393896000     -1.899229000     -1.117158000
H        1.632811000     -3.985430000      0.194117000
C       -4.611891000     -1.626858000     -1.039525000
C       -3.545773000     -1.410698000     -1.909064000
C       -2.404606000     -0.781085000     -1.424828000
N       -2.316751000     -0.397658000     -0.139506000
C       -3.330910000     -0.611160000      0.706988000
C       -4.505321000     -1.223991000      0.288972000
H       -5.514670000     -2.112936000     -1.395192000
H       -3.597430000     -1.720361000     -2.948311000
C       -1.213162000     -0.444147000     -2.273832000
H       -3.179142000     -0.281435000      1.731339000
H       -3.148946000      4.515246000      0.293343000
H       -1.124535000     -1.119717000     -3.134068000
H       -1.307783000      0.579677000     -2.648885000
H       -0.436974000     -2.549683000     -1.415854000
H        1.260998000     -2.213051000     -1.709990000
C        4.854828000      0.033786000     -1.502917000
C        3.586535000     -0.124503000     -2.098022000
C        2.434821000      0.262967000     -1.446413000
C        2.548120000      0.834070000     -0.114042000
C        3.860365000      1.006665000      0.459459000
C        4.982367000      0.607911000     -0.224558000
H        5.740984000     -0.278852000     -2.046889000
H        3.523656000     -0.534482000     -3.103381000
C        1.116869000      0.251997000     -2.153053000
H        3.911894000      1.449974000      1.448533000
H        5.966293000      0.734335000      0.214746000
H        0.741971000      1.277685000     -2.261520000
H        1.239516000     -0.168927000     -3.160383000
O       -0.253512000      3.792734000      1.879672000
H       -5.312193000     -1.385465000      0.994668000
O       -2.243233000      4.311039000      0.036160000
H       -1.504969000      2.558758000     -0.404247000
H       -2.047942000      4.922867000     -0.682769000
H       -0.170856000      4.286340000      2.701108000
H       -0.596842000      2.278711000      1.929318000
H       -0.918877000      4.253528000      1.337117000

53
(L1?)(H2O)NiIV-OHeM2
Ni      -0.381847000      0.554537000      0.228242000
O       -0.315239000      2.292285000     -0.653142000
O       -0.766535000      1.378297000      1.817797000
N       -0.170886000     -0.392047000     -1.559663000
O        1.497409000      0.622111000      0.651881000
C       -0.358577000     -3.773537000      1.956799000
C       -0.503832000     -2.701019000      2.833832000
C       -0.530861000     -1.410124000      2.323856000
N       -0.428954000     -1.210567000      1.000150000
C       -0.295694000     -2.224476000      0.121409000
C       -0.250784000     -3.533805000      0.590413000
H       -0.332350000     -4.791754000      2.333555000
H       -0.590957000     -2.845198000      3.905337000
H       -0.631340000     -0.517098000      2.932388000
C       -0.262120000     -1.873710000     -1.333340000
H       -0.147410000     -4.350146000     -0.118579000
C       -4.882379000      0.214979000     -0.987841000
C       -3.851610000      0.058700000     -1.913958000
C       -2.535339000      0.179593000     -1.487338000
N       -2.278543000      0.441808000     -0.184787000
C       -3.247422000      0.587693000      0.728646000
C       -4.579846000      0.482473000      0.344467000
H       -5.916550000      0.124333000     -1.306788000
H       -4.058765000     -0.148836000     -2.959512000
C       -1.327498000      0.114527000     -2.363352000
H       -2.931511000      0.809350000      1.743519000
H        0.584860000      2.806009000     -0.464128000
H       -1.481793000     -0.516217000     -3.246051000
H       -1.070611000      1.119046000     -2.715532000
H       -1.171662000     -2.247214000     -1.817113000
H        0.577374000     -2.369745000     -1.832574000
C        4.655302000     -1.064752000     -1.307234000
C        3.436679000     -0.888329000     -2.008204000
C        2.337687000     -0.324622000     -1.400423000
C        2.452757000      0.078582000     -0.013504000
C        3.701698000     -0.107289000      0.683880000
C        4.777637000     -0.662258000      0.039397000
H        5.503354000     -1.510907000     -1.819446000
H        3.388742000     -1.180178000     -3.054296000
C        1.114114000      0.022524000     -2.189564000
H        3.746301000      0.200487000      1.723096000
H        5.716769000     -0.804467000      0.564636000
H        1.052525000      1.109362000     -2.327948000
H        1.175942000     -0.422955000     -3.190888000
O        1.219469000      3.371644000      2.522650000
H       -1.018864000      2.827771000     -0.252349000
H       -5.355028000      0.612374000      1.092017000
O        1.871205000      3.408955000     -0.147417000
H        2.136668000      4.224233000     -0.590893000
H        1.867846000      3.589821000      0.816588000
H        1.892010000      3.177623000      3.188017000
H        0.001448000      1.928451000      2.089611000
H        0.753442000      4.137228000      2.884857000

53
(L1?)(H2O)NiIV-OHeM4
Ni      -0.547482000      0.528757000      0.198885000
O       -1.039608000      2.257468000     -0.984245000
O       -0.923907000      1.410759000      1.802422000
N       -0.307047000     -0.610254000     -1.490273000
O        1.282588000      1.214939000      0.220351000
C        1.604270000     -3.386509000      2.025318000
C        1.280882000     -2.359319000      2.909766000
C        0.587311000     -1.256192000      2.428391000
N        0.205758000     -1.175436000      1.143542000
C        0.497714000     -2.167611000      0.283989000
C        1.213643000     -3.289283000      0.691639000
H        2.151369000     -4.258035000      2.371338000
H        1.563054000     -2.403693000      3.955971000
H        0.323049000     -0.418854000      3.068578000
C       -0.108161000     -2.036712000     -1.082698000
H        1.436395000     -4.081789000     -0.016608000
C       -4.922975000     -1.093330000     -0.458796000
C       -3.985637000     -1.042932000     -1.490820000
C       -2.711879000     -0.559618000     -1.223278000
N       -2.391587000     -0.140392000      0.027844000
C       -3.274766000     -0.198599000      1.035483000
C       -4.563884000     -0.672926000      0.818616000
H       -5.923049000     -1.470093000     -0.651115000
H       -4.233365000     -1.384768000     -2.491163000
C       -1.602288000     -0.440502000     -2.218050000
H       -2.936132000      0.156984000      2.003738000
H       -0.559956000      3.096332000     -0.766592000
H       -1.683644000     -1.178476000     -3.025458000
H       -1.593273000      0.550899000     -2.683577000
H       -1.092211000     -2.519503000     -1.074323000
H        0.489523000     -2.553319000     -1.842501000
C        4.529516000     -0.558073000     -1.473994000
C        3.271810000     -0.681572000     -2.115620000
C        2.145891000     -0.110654000     -1.571526000
C        2.278352000      0.630535000     -0.324085000
C        3.570170000      0.742138000      0.312123000
C        4.669781000      0.160986000     -0.265116000
H        5.402025000     -1.021557000     -1.927142000
H        3.215840000     -1.212398000     -3.062503000
C        0.833864000     -0.080326000     -2.289783000
H        3.624996000      1.302032000      1.240522000
H        5.645438000      0.241444000      0.203592000
H        0.570348000      0.953000000     -2.547320000
H        0.906005000     -0.650363000     -3.225016000
O        0.517738000      3.418242000      2.277254000
H       -1.974707000      2.500768000     -0.995288000
H       -5.265216000     -0.699244000      1.645473000
O        0.133260000      4.644699000     -0.220162000
H        0.918174000      4.967263000     -0.682750000
H       -0.473523000      5.397949000     -0.239061000
H        0.500246000      4.064712000      1.547617000
H       -0.298304000      2.223881000      2.039468000
H        0.424313000      3.908342000      3.103252000

53
(L1?)(H2O)NiIV-OHaM2
Ni      -0.384551000      0.526616000      0.080099000
O       -0.808117000      1.926739000     -1.026855000
O       -0.992301000      1.551944000      1.616037000
N        0.119517000     -0.522274000     -1.528032000
O        1.368849000      1.261392000      0.459752000
C        1.287984000     -3.250966000      2.343032000
C        0.817825000     -2.184890000      3.107712000
C        0.277118000     -1.081694000      2.460904000
N        0.186256000     -1.050110000      1.121735000
C        0.630550000     -2.071091000      0.363572000
C        1.200560000     -3.193464000      0.953748000
H        1.721259000     -4.122406000      2.824396000
H        0.872869000     -2.195198000      4.190740000
H       -0.087827000     -0.207431000      2.991610000
C        0.381652000     -1.946019000     -1.107930000
H        1.552847000     -4.013491000      0.335433000
C       -4.514649000     -1.381777000     -1.015418000
C       -3.495189000     -1.212004000     -1.951149000
C       -2.290749000     -0.655911000     -1.541641000
N       -2.122679000     -0.288238000     -0.250301000
C       -3.076284000     -0.467754000      0.672162000
C       -4.300459000     -1.018700000      0.311150000
H       -5.464829000     -1.810995000     -1.318962000
H       -3.622924000     -1.514115000     -2.986181000
C       -1.097458000     -0.417348000     -2.400296000
H       -2.854331000     -0.163450000      1.689544000
H       -0.466807000      2.736968000     -0.597258000
H       -1.910656000      1.936381000      1.418492000
H       -1.011109000     -1.134783000     -3.224763000
H       -1.118776000      0.593022000     -2.819616000
H       -0.500155000     -2.538800000     -1.376596000
H        1.219189000     -2.337186000     -1.695494000
C        4.937148000      0.067542000     -1.115991000
C        3.750155000     -0.180557000     -1.847824000
C        2.522406000      0.200403000     -1.356251000
C        2.469485000      0.862181000     -0.067974000
C        3.687252000      1.113387000      0.660036000
C        4.892573000      0.722298000      0.134145000
H        5.892288000     -0.243290000     -1.530326000
H        3.825669000     -0.648802000     -2.825817000
C        1.282735000      0.138279000     -2.186516000
H        3.609184000      1.607822000      1.622638000
H        5.811877000      0.905432000      0.681637000
H        0.936586000      1.150685000     -2.430293000
H        1.479530000     -0.394212000     -3.125943000
O        0.005574000      3.934794000      0.969895000
H       -5.063379000     -1.152332000      1.070457000
O       -3.318655000      2.598689000      1.111682000
H       -3.533758000      3.040044000      0.283051000
H       -3.896990000      2.985438000      1.779510000
H        0.893031000      4.297693000      1.077654000
H       -0.436466000      2.379572000      1.634247000
H       -0.579302000      4.682570000      1.148351000

53
(L1?)(H2O)NiIV-OHaM4
Ni      -0.390276000      0.496931000      0.030853000
O       -0.657039000      1.758931000     -1.250344000
O       -1.035854000      1.805864000      1.571481000
N        0.303366000     -0.811479000     -1.476311000
O        1.408784000      1.267737000      0.416768000
C        0.891405000     -3.034392000      2.834143000
C        0.359039000     -1.878054000      3.401047000
C       -0.033700000     -0.842809000      2.566258000
N        0.082709000     -0.954939000      1.229940000
C        0.589304000     -2.065675000      0.653376000
C        1.010978000     -3.125978000      1.450972000
H        1.211738000     -3.858628000      3.464443000
H        0.252928000     -1.763839000      4.474227000
H       -0.442548000      0.090565000      2.939321000
C        0.623645000     -2.123737000     -0.844789000
H        1.415091000     -4.017954000      0.981260000
C       -4.396147000     -1.732291000     -1.197475000
C       -3.266519000     -1.702562000     -2.011344000
C       -2.130761000     -1.030564000     -1.571375000
N       -2.128546000     -0.424605000     -0.366780000
C       -3.199151000     -0.460845000      0.440441000
C       -4.363162000     -1.108316000      0.047636000
H       -5.291708000     -2.249752000     -1.528050000
H       -3.260344000     -2.187273000     -2.983141000
C       -0.872701000     -0.893764000     -2.381026000
H       -3.104048000      0.020382000      1.409673000
H       -0.619717000      2.719998000     -0.860519000
H       -1.852608000      2.353004000      1.474751000
H       -0.762340000     -1.727469000     -3.085252000
H       -0.907341000      0.028853000     -2.970162000
H       -0.102734000     -2.869092000     -1.189800000
H        1.602146000     -2.475099000     -1.192219000
C        5.065336000      0.090632000     -0.953693000
C        3.911137000     -0.271214000     -1.691098000
C        2.646176000      0.081632000     -1.270970000
C        2.528024000      0.844237000     -0.036842000
C        3.718067000      1.191815000      0.706663000
C        4.957784000      0.826682000      0.244325000
H        6.044091000     -0.204296000     -1.322265000
H        4.037761000     -0.821986000     -2.619856000
C        1.458094000     -0.164902000     -2.147903000
H        3.587092000      1.755541000      1.624657000
H        5.851114000      1.091555000      0.800908000
H        1.084312000      0.795597000     -2.535157000
H        1.757846000     -0.760861000     -3.020585000
O       -0.561027000      4.057741000     -0.105339000
H       -5.215521000     -1.129682000      0.717887000
O       -2.945123000      3.774110000      1.265497000
H       -3.803065000      3.784798000      0.822636000
H       -3.083825000      4.300946000      2.064313000
H       -0.162846000      4.825542000     -0.533972000
H       -0.332456000      2.468726000      1.661002000
H       -1.436989000      4.339096000      0.219480000

53
(L1-H)NiI-2H2OM2
Ni       0.235269000      0.017356000      0.549502000
O       -0.976086000     -1.642131000      1.217647000
O        0.328394000      0.575984000      2.618175000
N        0.270835000     -0.285746000     -1.605273000
O       -1.483195000      1.038687000      0.071284000
C        2.705733000      3.841657000     -1.072798000
C        2.860353000      3.493822000      0.266203000
C        2.176579000      2.385268000      0.746006000
N        1.367592000      1.651305000     -0.030684000
C        1.216149000      1.979666000     -1.326370000
C        1.880909000      3.068858000     -1.882898000
H        3.230055000      4.698301000     -1.484510000
H        3.503758000      4.063757000      0.926890000
H        2.264184000      2.054144000      1.777708000
C        0.283076000      1.113832000     -2.120051000
H        1.749378000      3.303707000     -2.934853000
C        3.307618000     -3.675959000      0.087791000
C        2.796682000     -2.984928000     -1.005634000
C        2.032670000     -1.843164000     -0.784487000
N        1.766619000     -1.398687000      0.456375000
C        2.251215000     -2.072553000      1.507554000
C        3.034567000     -3.209969000      1.369922000
H        3.905464000     -4.569823000     -0.059781000
H        2.985867000     -3.323088000     -2.020055000
C        1.530993000     -0.992719000     -1.919634000
H        1.990061000     -1.673829000      2.484109000
H       -1.608770000     -1.284031000      1.880238000
H       -0.217934000     -0.029783000      3.146461000
H        2.291733000     -0.232205000     -2.135266000
H        1.417946000     -1.588817000     -2.834602000
H        0.558377000      1.111762000     -3.183156000
H       -0.735188000      1.498396000     -2.039224000
C       -4.577748000     -1.171504000     -1.614669000
C       -3.283876000     -1.401381000     -2.020866000
C       -2.184760000     -0.664250000     -1.493017000
C       -2.453907000      0.339600000     -0.481473000
C       -3.791690000      0.526402000     -0.078295000
C       -4.833256000     -0.192591000     -0.638627000
H       -5.394234000     -1.740874000     -2.045905000
H       -3.075224000     -2.157452000     -2.775001000
H       -3.984261000      1.273047000      0.688556000
H       -5.852873000     -0.001971000     -0.316296000
O       -1.847251000      2.193298000      2.380156000
H       -1.523455000     -1.956237000      0.486786000
H        3.410227000     -3.721544000      2.248757000
O       -2.209295000     -0.355051000      3.254705000
H       -2.396353000      0.586841000      3.068473000
H       -2.873647000     -0.659386000      3.877260000
H       -1.832111000      1.935004000      1.417078000
H       -0.201198000      1.399558000      2.666197000
H       -2.185209000      3.089423000      2.443145000
C       -0.887584000     -1.019763000     -1.916239000
H       -0.732322000     -1.937218000     -2.482220000

53
(L1-H)NiI-2H2OM4
Ni       0.037555000      0.228911000      0.693484000
O       -0.877614000     -0.819206000      2.303090000
O        0.336168000      1.939076000      1.908313000
N       -0.159053000     -1.423011000     -0.617867000
O       -1.761159000      0.917919000      0.103542000
C        2.980400000      1.411738000     -2.974604000
C        2.930339000      2.291839000     -1.898589000
C        1.998361000      2.062274000     -0.895041000
N        1.136816000      1.037800000     -0.934197000
C        1.177252000      0.187979000     -1.976979000
C        2.093930000      0.340693000     -3.012406000
H        3.702075000      1.554983000     -3.772758000
H        3.601981000      3.140050000     -1.830389000
H        1.927003000      2.713206000     -0.028887000
C        0.125669000     -0.879373000     -1.980260000
H        2.102919000     -0.367428000     -3.835385000
C        4.411537000     -1.785070000      0.978192000
C        3.338358000     -2.374545000      0.317344000
C        2.078352000     -1.794338000      0.425361000
N        1.879687000     -0.674895000      1.146789000
C        2.916266000     -0.098611000      1.770601000
C        4.199157000     -0.627469000      1.721331000
H        5.403365000     -2.220515000      0.907114000
H        3.471733000     -3.274023000     -0.276083000
C        0.848295000     -2.413122000     -0.178937000
H        2.686913000      0.818160000      2.308826000
H       -1.571132000     -0.205791000      2.635786000
H       -0.366310000      1.931247000      2.580422000
H        1.115898000     -3.095272000     -0.998867000
H        0.358470000     -3.020357000      0.592426000
H        0.380375000     -1.692171000     -2.674630000
H       -0.813981000     -0.437714000     -2.330471000
C       -5.099547000     -1.347050000     -0.941145000
C       -3.870479000     -1.961986000     -0.869248000
C       -2.671975000     -1.249408000     -0.569992000
C       -2.786663000      0.160533000     -0.291717000
C       -4.051226000      0.760786000     -0.401178000
C       -5.190136000      0.034396000     -0.719109000
H       -5.985786000     -1.925363000     -1.179809000
H       -3.786538000     -3.030061000     -1.058443000
H       -4.115133000      1.831179000     -0.214842000
H       -6.149547000      0.538768000     -0.786173000
O       -0.669481000      3.400445000     -0.080384000
H       -0.273148000     -0.950611000      3.041164000
H        5.010985000     -0.136804000      2.246245000
O       -2.275114000      1.437809000      2.700679000
H       -2.324593000      1.447775000      1.718362000
H       -3.153313000      1.640658000      3.033565000
H       -1.248691000      2.639800000     -0.290500000
H        0.040508000      2.658254000      1.291044000
H       -1.244593000      4.166550000     -0.011668000
C       -1.480109000     -1.995501000     -0.562742000
H       -1.532234000     -3.064213000     -0.773894000

53
(L1-deH)NiII-2H2OM3
Ni       0.338452000     -0.016839000      0.625495000
O       -0.643456000     -1.942758000      0.853847000
O        0.464066000     -0.173096000      2.797829000
N        0.267472000      0.009535000     -1.492074000
O       -1.449841000      0.935088000      0.514094000
C        2.640328000      4.072395000     -0.575431000
C        2.842502000      3.578142000      0.713457000
C        2.174907000      2.419702000      1.084539000
N        1.336822000      1.771887000      0.267085000
C        1.124508000      2.248839000     -0.981332000
C        1.782838000      3.393891000     -1.431248000
H        3.149157000      4.972450000     -0.908260000
H        3.507393000      4.073599000      1.412588000
H        2.302632000      1.975373000      2.069475000
C        0.176021000      1.464237000     -1.830890000
H        1.609105000      3.744867000     -2.444713000
C        3.267349000     -3.635733000     -0.582398000
C        2.698478000     -2.769080000     -1.507003000
C        2.063026000     -1.614176000     -1.056306000
N        1.991547000     -1.314006000      0.256993000
C        2.532921000     -2.157277000      1.142331000
C        3.189097000     -3.323565000      0.773004000
H        3.756751000     -4.547409000     -0.912616000
H        2.730408000     -2.981940000     -2.571722000
C        1.514955000     -0.573202000     -1.986127000
H        2.430160000     -1.871240000      2.186860000
H       -1.543014000     -1.827931000      1.247406000
H        0.173918000     -1.094339000      2.832491000
H        2.258741000      0.234296000     -2.067313000
H        1.383924000     -0.986159000     -2.999440000
H        0.360024000      1.649660000     -2.901512000
H       -0.856187000      1.755528000     -1.618365000
C       -4.608167000     -0.535903000     -1.771779000
C       -3.302523000     -0.824942000     -2.136367000
C       -2.173403000     -0.371181000     -1.414197000
C       -2.431331000      0.444677000     -0.254409000
C       -3.765372000      0.740881000      0.081645000
C       -4.849101000      0.264090000     -0.653591000
H       -5.434123000     -0.916950000     -2.366471000
H       -3.117055000     -1.440453000     -3.016200000
H       -3.929318000      1.370032000      0.956231000
H       -5.862938000      0.523093000     -0.360009000
O       -1.951111000      0.979029000      3.016303000
H       -0.791750000     -1.985576000     -0.128171000
H        3.617144000     -3.972360000      1.529396000
O       -3.017431000     -1.491953000      2.157519000
H       -2.824398000     -0.664257000      2.633339000
H       -3.590333000     -1.191199000      1.437708000
H       -1.845444000      1.122967000      2.016293000
H       -0.330515000      0.328322000      3.099911000
H       -2.275950000      1.799239000      3.392404000
C       -0.866477000     -0.832169000     -1.806901000
H       -0.807014000     -1.258259000     -2.815916000

53
(L1-H)NiII-2H2OM3
Ni       0.196447000     -0.005450000      0.570087000
O       -0.915658000     -1.555046000      1.483630000
O        0.344818000      0.711814000      2.507160000
N        0.186849000     -0.434011000     -1.634847000
O       -1.613294000      0.919850000      0.108275000
C        2.588029000      3.719561000     -1.358670000
C        2.784543000      3.436653000     -0.010251000
C        2.107247000      2.362615000      0.551746000
N        1.261922000      1.603601000     -0.162684000
C        1.077809000      1.865046000     -1.469315000
C        1.730436000      2.914701000     -2.104611000
H        3.107605000      4.547525000     -1.829982000
H        3.457780000      4.029660000      0.598026000
H        2.231983000      2.081885000      1.594041000
C        0.118364000      0.959675000     -2.181325000
H        1.571295000      3.096956000     -3.162889000
C        3.733506000     -3.259342000      0.207932000
C        3.086643000     -2.750055000     -0.913188000
C        2.121740000     -1.761930000     -0.745353000
N        1.788427000     -1.302630000      0.475148000
C        2.408023000     -1.800942000      1.557953000
C        3.392515000     -2.773083000      1.467092000
H        4.491358000     -4.028339000      0.099054000
H        3.329601000     -3.109974000     -1.908374000
C        1.472506000     -1.112363000     -1.942198000
H        2.091411000     -1.394333000      2.513782000
H       -1.589767000     -1.211923000      2.115336000
H       -0.150944000      0.138828000      3.119793000
H        2.152009000     -0.350199000     -2.339706000
H        1.324597000     -1.843607000     -2.745583000
H        0.339756000      0.913054000     -3.253748000
H       -0.905188000      1.319832000     -2.071683000
C       -4.600563000     -1.420231000     -1.550396000
C       -3.302522000     -1.716449000     -1.837288000
C       -2.233071000     -0.875584000     -1.369468000
C       -2.542485000      0.245061000     -0.468755000
C       -3.911246000      0.509733000     -0.212901000
C       -4.897993000     -0.286786000     -0.743353000
H       -5.406299000     -2.035396000     -1.933571000
H       -3.053804000     -2.566897000     -2.466826000
H       -4.156273000      1.346515000      0.433726000
H       -5.936848000     -0.059716000     -0.520372000
O       -1.780094000      2.383494000      2.397816000
H       -1.231768000     -2.387529000      1.123142000
H        3.873311000     -3.143545000      2.365010000
O       -2.144892000     -0.173611000      3.386710000
H       -2.360252000      0.759296000      3.205203000
H       -2.646230000     -0.434834000      4.164931000
H       -1.928473000      2.213089000      1.450229000
H       -0.179269000      1.543571000      2.552881000
H       -2.029000000      3.294967000      2.579842000
C       -0.950103000     -1.210882000     -1.755253000
H       -0.784786000     -2.199410000     -2.191118000

52
(L1-OH)NiIII-H2OM3
Ni       0.296360000     -0.310123000      0.567019000
O       -0.555161000     -1.903911000     -0.704818000
O        0.437113000     -1.225921000      2.449381000
N        0.090717000      0.133706000     -1.474915000
O       -1.600627000      0.293677000      0.923995000
C        1.694982000      4.316292000      0.288192000
C        2.038043000      3.628804000      1.448292000
C        1.649786000      2.301408000      1.566503000
N        0.951493000      1.668596000      0.616029000
C        0.615455000      2.326788000     -0.511130000
C        0.982522000      3.655280000     -0.706252000
H        1.986483000      5.353353000      0.154871000
H        2.599330000      4.105321000      2.243843000
H        1.899289000      1.709572000      2.444424000
C       -0.204601000      1.569222000     -1.528995000
H        0.709176000      4.160409000     -1.627840000
C        4.514747000     -1.971111000     -1.087208000
C        3.549658000     -1.399609000     -1.905696000
C        2.373044000     -0.920075000     -1.333779000
N        2.153198000     -1.004220000     -0.013445000
C        3.085726000     -1.555387000      0.779578000
C        4.282134000     -2.049132000      0.283967000
H        5.437553000     -2.351955000     -1.513420000
H        3.700436000     -1.323774000     -2.978690000
C        1.316332000     -0.260429000     -2.189726000
H        2.835004000     -1.593896000      1.836164000
H        0.010662000     -2.081880000      2.245595000
H        1.755200000      0.631343000     -2.654196000
H        1.057073000     -0.932025000     -3.020252000
H       -0.036845000      1.982730000     -2.532785000
H       -1.268296000      1.705374000     -1.307883000
C       -4.705390000     -0.076053000     -1.818844000
C       -3.419438000     -0.469695000     -2.161421000
C       -2.367269000     -0.364703000     -1.247409000
C       -2.589629000      0.152229000      0.057034000
C       -3.903626000      0.539730000      0.385493000
C       -4.934999000      0.424857000     -0.535665000
H       -5.516891000     -0.162880000     -2.532617000
H       -3.216890000     -0.876675000     -3.150745000
H       -4.089943000      0.946692000      1.376239000
H       -5.936352000      0.735515000     -0.250097000
O       -2.047345000     -0.618937000      3.307077000
H       -1.294984000     -2.256306000     -0.167682000
H        5.010197000     -2.488049000      0.956500000
O       -1.722128000     -2.781889000      1.614523000
H       -2.164640000     -2.146888000      2.211415000
H       -2.097052000     -3.642602000      1.820574000
H       -2.048842000     -0.041722000      2.499989000
H       -0.230473000     -0.834991000      3.052349000
H       -2.612087000     -0.212980000      3.968505000
C       -1.017143000     -0.867169000     -1.606144000
H       -1.009875000     -1.278444000     -2.626459000

65
13
Ni       0.274423000     -0.047869000      0.083445000
O        1.343515000     -0.969853000      1.586585000
N       -0.812203000      1.219920000     -1.251462000
O       -1.156874000     -1.569491000     -0.131503000
C       -3.300942000      1.578594000      2.897165000
C       -2.372680000      0.704472000      3.456715000
C       -1.282236000      0.314157000      2.691426000
N       -1.088928000      0.763984000      1.442661000
C       -1.968874000      1.627996000      0.904728000
C       -3.097497000      2.046530000      1.603083000
H       -4.171419000      1.895115000      3.462926000
H       -2.491545000      0.324572000      4.465022000
H       -0.528236000     -0.371128000      3.068128000
C       -1.607815000      2.178445000     -0.447441000
H       -3.794734000      2.739377000      1.141473000
C        3.052016000      3.875049000     -0.317675000
C        2.083292000      3.528245000     -1.255432000
C        1.322003000      2.386524000     -1.042012000
N        1.493266000      1.622720000      0.055311000
C        2.411381000      1.963829000      0.967774000
C        3.216440000      3.084780000      0.814803000
H        3.661343000      4.761002000     -0.464423000
H        1.916402000      4.135501000     -2.139725000
C        0.265654000      1.907210000     -1.998942000
H        2.484188000      1.313208000      1.835126000
H        2.273318000     -1.138799000      1.264294000
H       -0.127819000      2.734329000     -2.606200000
H        0.696808000      1.171272000     -2.689747000
H       -0.996193000      3.075634000     -0.293090000
H       -2.502624000      2.502584000     -0.994790000
C       -5.082395000     -0.816120000     -0.999634000
C       -4.074285000     -0.117053000     -1.686691000
C       -2.739220000     -0.329330000     -1.407079000
C       -2.382985000     -1.303421000     -0.394746000
C       -3.433865000     -1.975269000      0.314912000
C       -4.753013000     -1.744502000      0.005352000
H       -6.124047000     -0.631418000     -1.243908000
H       -4.353651000      0.598194000     -2.456680000
C       -1.660371000      0.394393000     -2.147776000
H       -3.151534000     -2.682769000      1.089772000
H       -5.541437000     -2.271507000      0.532355000
O        0.200979000     -3.428425000      1.368835000
O        3.676995000     -1.581315000      0.474868000
H        2.649565000     -2.643817000     -0.506231000
H       -0.606862000     -3.098963000      0.943194000
H        0.990928000     -1.862048000      1.776911000
H       -0.009112000     -4.249838000      1.823240000
H        6.289589000     -2.263891000      2.507426000
O        5.734818000     -2.689665000      1.849105000
H        3.951224000      3.330953000      1.572613000
H        3.998064000     -0.879174000     -0.132776000
H        6.260497000     -3.418445000      1.509380000
O        1.843372000     -3.070183000     -0.883901000
H        0.556428000     -3.265084000     -2.534845000
H        1.312095000     -3.312356000     -0.098414000
O        3.909607000      0.310114000     -1.453020000
H        4.540502000      0.201921000     -2.170652000
O        1.325720000     -0.785703000     -1.390634000
H        4.450475000     -1.943466000      0.963079000
O        0.000785000     -2.589006000     -2.948656000
H        0.136427000     -2.704563000     -3.894459000
H        3.077335000     -0.083621000     -1.763094000
H       -0.995845000     -0.330588000     -2.634635000
H       -2.108012000      1.026521000     -2.928358000
H        0.830108000     -1.403695000     -1.989533000

65
TS31-2
Ni       0.046747000     -0.057864000      0.048378000
O        1.124926000     -1.233918000      1.420502000
N       -1.048759000      1.325045000     -1.171409000
O       -1.053838000     -1.603547000     -0.596248000
C       -3.639238000      0.912017000      2.900044000
C       -2.675635000      0.013807000      3.351255000
C       -1.539735000     -0.184412000      2.581336000
N       -1.338996000      0.472131000      1.428145000
C       -2.255962000      1.358555000      0.993810000
C       -3.425397000      1.595389000      1.708652000
H       -4.547929000      1.078078000      3.469701000
H       -2.803209000     -0.533669000      4.277934000
H       -0.757488000     -0.878761000      2.871426000
C       -1.897220000      2.119073000     -0.248826000
H       -4.154962000      2.303878000      1.328939000
C        2.737118000      3.958264000      0.119061000
C        1.780255000      3.697064000     -0.857612000
C        1.048266000      2.513853000     -0.792990000
N        1.252942000      1.618515000      0.196177000
C        2.158485000      1.880377000      1.150778000
C        2.928069000      3.036253000      1.146702000
H        3.309976000      4.880018000      0.091306000
H        1.587367000      4.407843000     -1.655461000
C       -0.007582000      2.153801000     -1.802297000
H        2.246356000      1.137870000      1.939864000
H        2.095852000     -1.232006000      1.272042000
H       -0.429247000      3.059081000     -2.261453000
H        0.440490000      1.556677000     -2.604187000
H       -1.331383000      3.010919000      0.048988000
H       -2.798436000      2.477505000     -0.763119000
C       -5.128946000     -0.987950000     -1.017331000
C       -4.222874000     -0.139392000     -1.652093000
C       -2.849516000     -0.325108000     -1.516697000
C       -2.369503000     -1.395850000     -0.721929000
C       -3.289276000     -2.228149000     -0.062411000
C       -4.654129000     -2.032275000     -0.222259000
H       -6.195635000     -0.836181000     -1.141674000
H       -4.588291000      0.678139000     -2.270610000
C       -1.869301000      0.590359000     -2.175600000
H       -2.910726000     -3.034341000      0.561056000
H       -5.353805000     -2.695193000      0.277199000
O        0.466750000     -3.606417000      0.145113000
O        3.772098000     -1.460689000      0.693334000
H        3.247226000     -2.638457000     -0.279194000
H       -0.276382000     -3.041409000     -0.197754000
H        0.860748000     -2.165994000      1.303034000
H        0.124982000     -4.494854000      0.290404000
H        5.925843000     -1.881441000      3.187412000
O        5.887307000     -1.991675000      2.233279000
H        3.642786000      3.217112000      1.941741000
H        4.087388000     -0.737151000      0.118890000
H        6.503593000     -2.703154000      2.036940000
O        2.763210000     -3.150281000     -1.002169000
H        2.612030000     -2.434069000     -1.750827000
H        1.867479000     -3.433205000     -0.633616000
O        4.308719000      0.405934000     -1.360258000
H        5.172536000      0.352587000     -1.787414000
O        1.054305000     -0.615815000     -1.621397000
H        4.521463000     -1.687444000      1.303199000
O        2.371226000     -1.259909000     -2.615285000
H        3.000483000     -0.553626000     -2.353999000
H        4.161907000      1.348645000     -1.225838000
H       -1.157911000      0.040413000     -2.803865000
H       -2.388725000      1.311206000     -2.823361000
H        0.395516000     -1.252191000     -1.957201000

65
23
Ni       0.068495000      0.070020000      0.199048000
O        1.180625000     -0.980448000      1.614710000
N       -0.967554000      1.275320000     -1.212887000
O       -0.866388000     -1.607052000     -0.485708000
C       -3.949444000      0.998137000      2.588421000
C       -3.002104000      0.188132000      3.209671000
C       -1.772412000      0.015276000      2.593190000
N       -1.464372000      0.614516000      1.433059000
C       -2.370542000      1.410729000      0.834435000
C       -3.629232000      1.619846000      1.387037000
H       -4.928220000      1.142250000      3.034482000
H       -3.213077000     -0.308892000      4.149462000
H       -0.997408000     -0.613176000      3.023059000
C       -1.901734000      2.108220000     -0.410399000
H       -4.346624000      2.253014000      0.874331000
C        2.659216000      4.159922000      0.022435000
C        1.743688000      3.792535000     -0.959420000
C        1.068451000      2.581416000     -0.838587000
N        1.282925000      1.756528000      0.209728000
C        2.151777000      2.123376000      1.165957000
C        2.865809000      3.312224000      1.108054000
H        3.188828000      5.104765000     -0.048615000
H        1.539798000      4.442812000     -1.804740000
C        0.069984000      2.101668000     -1.856401000
H        2.252136000      1.437222000      2.003120000
H        2.139053000     -1.035620000      1.418752000
H       -0.363825000      2.949017000     -2.406096000
H        0.572539000      1.463814000     -2.594088000
H       -1.365817000      3.017784000     -0.110507000
H       -2.753431000      2.429902000     -1.024067000
C       -4.955649000     -1.205314000     -1.146563000
C       -4.054021000     -0.351222000     -1.773487000
C       -2.679961000     -0.474194000     -1.562414000
C       -2.197816000     -1.485713000     -0.704842000
C       -3.109863000     -2.331656000     -0.065682000
C       -4.475677000     -2.194224000     -0.289659000
H       -6.020359000     -1.104050000     -1.326170000
H       -4.416704000      0.424601000     -2.445563000
C       -1.708058000      0.450729000     -2.216330000
H       -2.737953000     -3.097734000      0.611229000
H       -5.169142000     -2.865315000      0.207904000
O        0.406947000     -3.484819000      0.703213000
O        3.763019000     -1.438929000      0.705460000
H        3.155092000     -2.719298000      0.023507000
H       -0.261504000     -2.896538000      0.220541000
H        0.879027000     -1.905947000      1.666711000
H       -0.018464000     -4.316853000      0.936670000
H        6.143223000     -1.525527000      3.003609000
O        5.990159000     -1.830651000      2.104860000
H        3.551644000      3.574462000      1.905662000
H        4.043735000     -0.822386000      0.003448000
H        6.533581000     -2.618276000      2.009551000
O        2.620468000     -3.389626000     -0.527477000
H        2.462432000     -2.911713000     -1.396105000
H        1.710736000     -3.541542000     -0.060552000
O        4.236465000      0.017817000     -1.701727000
H        5.115606000     -0.043756000     -2.096165000
O        1.234226000     -0.865778000     -1.741752000
H        4.561932000     -1.601082000      1.275533000
O        2.199659000     -1.693404000     -2.484431000
H        2.965927000     -1.074955000     -2.457342000
H        4.007735000      0.952687000     -1.761653000
H       -0.941818000     -0.093339000     -2.781916000
H       -2.223265000      1.117892000     -2.922492000
H        0.423810000     -1.435556000     -1.723829000

52
4-2
Ni      -0.278945000      0.036178000      0.807461000
O       -0.706834000     -0.450528000      2.841790000
N        0.111949000      0.551026000     -1.185378000
O        1.604588000      0.262159000      1.419865000
C        0.894979000     -4.262745000     -0.798724000
C        0.517309000     -4.125144000      0.535597000
C        0.163471000     -2.868813000      0.998307000
N        0.175613000     -1.790004000      0.195508000
C        0.525168000     -1.909833000     -1.098989000
C        0.897285000     -3.144841000     -1.623605000
H        1.179717000     -5.232799000     -1.193188000
H        0.494759000     -4.973746000      1.209290000
H       -0.150165000     -2.698940000      2.023572000
C        0.466346000     -0.672915000     -1.951939000
H        1.177373000     -3.222751000     -2.669590000
C       -4.609317000     -0.395324000     -1.030058000
C       -3.570382000      0.255926000     -1.686757000
C       -2.332705000      0.347411000     -1.062888000
N       -2.130357000     -0.215948000      0.139666000
C       -3.116151000     -0.854605000      0.781583000
C       -4.382610000     -0.956178000      0.224155000
H       -5.588080000     -0.465925000     -1.493342000
H       -3.717004000      0.707399000     -2.662751000
C       -1.182363000      1.139150000     -1.607925000
H       -2.867375000     -1.282294000      1.748459000
H       -1.026581000      0.448113000      3.037650000
H       -1.233923000      1.227590000     -2.700451000
H       -1.225374000      2.147921000     -1.179929000
H       -0.269863000     -0.823793000     -2.750828000
H        1.429028000     -0.523604000     -2.455456000
C        4.925017000      1.089326000     -0.802879000
C        3.654640000      1.366204000     -1.347053000
C        2.494116000      1.126781000     -0.640426000
C        2.612085000      0.556733000      0.692680000
C        3.923350000      0.302141000      1.234482000
C        5.050292000      0.562610000      0.497429000
H        5.813688000      1.294243000     -1.392246000
H        3.592543000      1.801888000     -2.341279000
C        1.176164000      1.584977000     -1.183332000
H        3.972670000     -0.111115000      2.236509000
H        6.033807000      0.361996000      0.908726000
H       -0.252742000      4.577231000      0.597080000
H        0.120322000     -0.519919000      3.339314000
H       -5.167403000     -1.473473000      0.763836000
O       -0.781407000      4.327234000     -0.167718000
H       -2.153822000      3.314656000      0.477268000
H       -0.991702000      5.160853000     -0.602904000
O       -0.620571000      1.701160000      1.288656000
O       -2.765110000      2.590062000      0.720228000
H       -3.042097000      2.795461000      1.619189000
H        0.779545000      2.408047000     -0.573202000
H        1.317186000      1.968615000     -2.203709000

52
4-4
Ni      -0.246449000      0.039476000      0.817484000
O       -0.688904000     -0.418638000      2.852602000
N        0.175341000      0.531340000     -1.172668000
O        1.651161000      0.091334000      1.398237000
C        0.394076000     -4.345840000     -0.856746000
C        0.056757000     -4.182904000      0.485516000
C       -0.122746000     -2.899277000      0.973099000
N        0.026757000     -1.817735000      0.188212000
C        0.343398000     -1.959429000     -1.112281000
C        0.536026000     -3.223651000     -1.663257000
H        0.539448000     -5.338065000     -1.271461000
H       -0.070017000     -5.032766000      1.145974000
H       -0.402749000     -2.707920000      2.004342000
C        0.484104000     -0.708354000     -1.933935000
H        0.790519000     -3.319405000     -2.714277000
C       -4.610306000     -0.098931000     -0.994756000
C       -3.528596000      0.462638000     -1.664839000
C       -2.285627000      0.474656000     -1.044597000
N       -2.121600000     -0.079032000      0.167317000
C       -3.149096000     -0.633228000      0.822005000
C       -4.421454000     -0.651940000      0.269128000
H       -5.592956000     -0.106080000     -1.455098000
H       -3.645029000      0.906222000     -2.648495000
C       -1.086908000      1.180151000     -1.603824000
H       -2.928963000     -1.061679000      1.795391000
H       -0.938848000      0.497371000      3.066750000
H       -1.133965000      1.251254000     -2.697734000
H       -1.073004000      2.197703000     -1.194959000
H       -0.165787000     -0.771306000     -2.815227000
H        1.508693000     -0.643147000     -2.319864000
C        5.010072000      0.884028000     -0.781420000
C        3.754588000      1.225291000     -1.319892000
C        2.580956000      0.999344000     -0.628309000
C        2.671512000      0.376716000      0.682314000
C        3.968559000      0.051824000      1.217590000
C        5.108538000      0.300362000      0.496455000
H        5.908917000      1.080630000     -1.357973000
H        3.712855000      1.697773000     -2.298137000
C        1.284790000      1.517648000     -1.166863000
H        3.997391000     -0.403705000      2.201878000
H        6.081577000      0.047207000      0.903661000
H        0.067573000      4.693465000      0.514456000
H        0.134892000     -0.560675000      3.340225000
H       -5.240208000     -1.100589000      0.819715000
O       -0.476026000      4.400027000     -0.224049000
H       -1.880649000      3.459294000      0.458076000
H       -0.681518000      5.206972000     -0.708848000
O       -0.463712000      1.723646000      1.294486000
O       -2.541508000      2.778416000      0.696995000
H       -2.796764000      2.992671000      1.600125000
H        0.925062000      2.353687000     -0.551408000
H        1.440646000      1.900850000     -2.185201000

52
TS2-4-5
Ni      -0.416613000     -0.045841000      0.823961000
O       -0.470272000     -0.718199000      2.841183000
N       -0.197538000      0.544166000     -1.180134000
O        1.230835000      0.901998000      1.461364000
C        2.890859000     -3.159796000     -0.664004000
C        2.450394000     -3.259840000      0.652897000
C        1.408805000     -2.443113000      1.069304000
N        0.806275000     -1.578106000      0.237885000
C        1.210809000     -1.491803000     -1.045078000
C        2.263215000     -2.264524000     -1.524533000
H        3.712977000     -3.773450000     -1.018177000
H        2.909163000     -3.949641000      1.351862000
H        1.032572000     -2.462728000      2.087922000
C        0.405112000     -0.583890000     -1.931202000
H        2.575157000     -2.171199000     -2.560281000
C       -4.441136000     -1.672028000     -1.200106000
C       -3.649210000     -0.674211000     -1.761418000
C       -2.494412000     -0.275502000     -1.099075000
N       -2.125462000     -0.848961000      0.064743000
C       -2.874697000     -1.823493000      0.598565000
C       -4.047337000     -2.260550000     -0.001863000
H       -5.348595000     -1.995580000     -1.699596000
H       -3.919155000     -0.210901000     -2.705352000
C       -1.588572000      0.814304000     -1.602370000
H       -2.507834000     -2.260025000      1.523890000
H       -1.263296000     -0.412183000      3.298973000
H       -1.662356000      0.916240000     -2.693629000
H       -1.874867000      1.776339000     -1.161854000
H       -0.412366000     -1.171575000     -2.366740000
H        1.005961000     -0.215763000     -2.772634000
C        4.432909000      1.645021000     -0.967530000
C        3.131340000      1.793377000     -1.480399000
C        2.022120000      1.551483000     -0.694697000
C        2.221755000      1.141373000      0.678317000
C        3.556292000      0.993887000      1.178274000
C        4.636975000      1.247749000      0.365930000
H        5.286132000      1.842992000     -1.609041000
H        2.999457000      2.116044000     -2.510511000
C        0.634050000      1.774005000     -1.206581000
H        3.675139000      0.688241000      2.212935000
H        5.646354000      1.141967000      0.749400000
H       -2.004285000      4.782921000      0.112943000
H        0.249147000     -0.196886000      3.228517000
H       -4.629870000     -3.049775000      0.459201000
O       -2.566643000      4.077197000     -0.224014000
H       -2.869504000      2.827889000      0.776655000
H       -3.316077000      4.526565000     -0.630672000
O       -1.186999000      1.575665000      1.296435000
O       -2.978264000      1.974851000      1.297335000
H       -3.026015000      2.236961000      2.228190000
H        0.106397000      2.493666000     -0.566833000
H        0.673112000      2.176937000     -2.228549000

52
TS4-4-5
Ni      -0.424579000     -0.017636000      0.844991000
O       -0.514032000     -0.663157000      2.861774000
N       -0.186353000      0.497273000     -1.175953000
O        1.357583000      0.752485000      1.447139000
C        2.724572000     -3.348733000     -0.635614000
C        2.285005000     -3.415125000      0.683792000
C        1.285841000     -2.544290000      1.095383000
N        0.718030000     -1.659404000      0.261374000
C        1.124927000     -1.605069000     -1.021731000
C        2.137975000     -2.430056000     -1.500238000
H        3.513490000     -4.005521000     -0.987892000
H        2.710962000     -4.122172000      1.386354000
H        0.913130000     -2.540968000      2.115848000
C        0.359837000     -0.669252000     -1.913432000
H        2.451758000     -2.358178000     -2.537209000
C       -4.514389000     -1.550178000     -1.197942000
C       -3.678129000     -0.591716000     -1.763980000
C       -2.518480000     -0.227044000     -1.090460000
N       -2.184922000     -0.791409000      0.087349000
C       -2.978624000     -1.727857000      0.624406000
C       -4.158875000     -2.132255000      0.015122000
H       -5.426025000     -1.848546000     -1.705472000
H       -3.918393000     -0.133999000     -2.718682000
C       -1.565560000      0.819050000     -1.602704000
H       -2.640453000     -2.162428000      1.561757000
H       -1.261442000     -0.266646000      3.326483000
H       -1.632722000      0.913241000     -2.695238000
H       -1.812340000      1.796269000     -1.172608000
H       -0.487665000     -1.221295000     -2.337922000
H        0.971607000     -0.338786000     -2.762895000
C        4.489599000      1.625830000     -1.018430000
C        3.178096000      1.709814000     -1.523452000
C        2.080631000      1.450259000     -0.727975000
C        2.308216000      1.074164000      0.658226000
C        3.656598000      1.035206000      1.159273000
C        4.720045000      1.293134000      0.330344000
H        5.328897000      1.835989000     -1.674471000
H        3.029006000      2.007494000     -2.558677000
C        0.692562000      1.687864000     -1.239181000
H        3.791241000      0.769274000      2.202776000
H        5.735470000      1.243368000      0.709024000
H       -1.704165000      4.954021000      0.200904000
H        0.266435000     -0.254997000      3.264188000
H       -4.776286000     -2.892477000      0.479602000
O       -2.280630000      4.289822000     -0.191946000
H       -2.681086000      3.026335000      0.714723000
H       -2.984706000      4.788796000     -0.621139000
O       -1.153337000      1.645547000      1.296687000
O       -2.865718000      2.148647000      1.178220000
H       -2.995187000      2.358004000      2.115047000
H        0.195779000      2.450661000     -0.625100000
H        0.743621000      2.061924000     -2.271979000

52
5-2
Ni      -0.453953000      0.022568000      0.829523000
O       -0.387334000     -0.514864000      2.906701000
N       -0.214665000      0.472597000     -1.223339000
O        1.176741000      1.085201000      1.379991000
C        2.966586000     -3.112356000     -0.466481000
C        2.539399000     -3.130628000      0.858356000
C        1.479845000     -2.313577000      1.226728000
N        0.845406000     -1.523877000      0.345472000
C        1.240782000     -1.516917000     -0.942128000
C        2.309038000     -2.293830000     -1.378867000
H        3.801171000     -3.728291000     -0.785920000
H        3.022656000     -3.757053000      1.599355000
H        1.115139000     -2.268846000      2.248470000
C        0.412138000     -0.692405000     -1.889356000
H        2.610601000     -2.261955000     -2.421557000
C       -4.361297000     -1.898027000     -1.208452000
C       -3.593104000     -0.901063000     -1.804410000
C       -2.489643000     -0.399876000     -1.124081000
N       -2.144594000     -0.867000000      0.095718000
C       -2.872119000     -1.841716000      0.659632000
C       -3.993779000     -2.380637000      0.044060000
H       -5.226528000     -2.303392000     -1.723043000
H       -3.839731000     -0.520486000     -2.790846000
C       -1.604214000      0.685503000     -1.674677000
H       -2.527717000     -2.198035000      1.627244000
H       -1.136528000     -0.386869000      3.498707000
H       -1.675383000      0.733687000     -2.770250000
H       -1.916024000      1.662941000     -1.287532000
H       -0.391443000     -1.329328000     -2.279469000
H        1.005676000     -0.376391000     -2.757161000
C        4.398569000      1.546057000     -1.095165000
C        3.099843000      1.691492000     -1.614865000
C        1.989510000      1.532042000     -0.809735000
C        2.180602000      1.214429000      0.588172000
C        3.511422000      1.044031000      1.086943000
C        4.596204000      1.223108000      0.258387000
H        5.254709000      1.681895000     -1.748807000
H        2.971521000      1.941061000     -2.665672000
C        0.599305000      1.710568000     -1.334557000
H        3.628295000      0.798236000      2.137940000
H        5.604120000      1.114250000      0.645042000
H       -2.157107000      4.761990000      0.132429000
H        0.285541000      0.117175000      3.201605000
H       -4.556412000     -3.166852000      0.534160000
O       -2.781012000      4.084873000     -0.153070000
H       -2.862692000      2.855064000      0.676812000
H       -3.573788000      4.552363000     -0.440485000
O       -1.259609000      1.809646000      1.238888000
O       -2.781517000      1.944004000      1.172517000
H       -3.020622000      2.096035000      2.102450000
H        0.065345000      2.464788000     -0.741235000
H        0.634178000      2.045992000     -2.381074000

52
5-4
Ni      -0.468419000      0.018478000      0.847321000
O       -0.436002000     -0.560194000      2.906584000
N       -0.215167000      0.439336000     -1.206485000
O        1.314902000      0.873166000      1.401736000
C        2.929974000     -3.166193000     -0.483581000
C        2.485251000     -3.214153000      0.834576000
C        1.409320000     -2.417411000      1.202611000
N        0.771316000     -1.621674000      0.330689000
C        1.187929000     -1.586646000     -0.949481000
C        2.273448000     -2.338285000     -1.388598000
H        3.776685000     -3.765291000     -0.803125000
H        2.965708000     -3.850003000      1.569432000
H        1.032408000     -2.398573000      2.221096000
C        0.360958000     -0.747553000     -1.882515000
H        2.590509000     -2.279096000     -2.425588000
C       -4.462680000     -1.749926000     -1.231892000
C       -3.644460000     -0.785823000     -1.815155000
C       -2.528922000     -0.336306000     -1.118605000
N       -2.217411000     -0.817795000      0.103450000
C       -2.995033000     -1.760954000      0.653748000
C       -4.131431000     -2.250527000      0.023453000
H       -5.338003000     -2.116579000     -1.758340000
H       -3.862689000     -0.391909000     -2.803091000
C       -1.593571000      0.712151000     -1.660311000
H       -2.678672000     -2.135719000      1.624114000
H       -1.179790000     -0.403919000      3.498448000
H       -1.657396000      0.767429000     -2.756173000
H       -1.865333000      1.700751000     -1.271210000
H       -0.472936000     -1.360931000     -2.245249000
H        0.938131000     -0.451037000     -2.768475000
C        4.443078000      1.572369000     -1.125838000
C        3.129037000      1.649332000     -1.623621000
C        2.036265000      1.440290000     -0.806779000
C        2.268410000      1.137016000      0.596894000
C        3.620971000      1.102457000      1.085527000
C        4.680681000      1.300656000      0.234857000
H        5.279528000      1.738899000     -1.797845000
H        2.974047000      1.894129000     -2.671870000
C        0.643711000      1.640492000     -1.322652000
H        3.762492000      0.886737000      2.139818000
H        5.698996000      1.252685000      0.606077000
H       -1.989804000      4.861029000      0.200454000
H        0.286162000     -0.016294000      3.252356000
H       -4.732556000     -3.014073000      0.503665000
O       -2.617518000      4.202975000     -0.118902000
H       -2.748907000      2.956399000      0.677164000
H       -3.392056000      4.692360000     -0.419134000
O       -1.199864000      1.849662000      1.264251000
O       -2.707494000      2.029259000      1.147369000
H       -2.978227000      2.157900000      2.072162000
H        0.138320000      2.420513000     -0.737216000
H        0.688134000      1.973264000     -2.370171000

53
73
Ni      -0.578611000      0.596086000     -0.040842000
O       -1.296307000      1.563874000     -1.486650000
O       -1.097052000      2.017397000      1.401862000
N       -0.030792000     -0.993970000     -1.335709000
O        1.275093000      1.501642000     -0.194392000
C        2.277975000     -2.053339000      2.801969000
C        1.684438000     -0.918334000      3.348736000
C        0.771151000     -0.209779000      2.579991000
N        0.429780000     -0.600074000      1.342403000
C        0.980992000     -1.709665000      0.815153000
C        1.924594000     -2.453654000      1.516861000
H        3.006974000     -2.622100000      3.370400000
H        1.931006000     -0.578202000      4.348025000
H        0.290961000      0.696892000      2.936790000
C        0.449283000     -2.139635000     -0.524693000
H        2.360367000     -3.340544000      1.066593000
C       -4.466686000     -2.286798000     -0.143984000
C       -3.492118000     -2.271935000     -1.138635000
C       -2.407147000     -1.413154000     -1.006535000
N       -2.283126000     -0.607887000      0.069426000
C       -3.206775000     -0.635408000      1.039296000
C       -4.320903000     -1.460904000      0.966973000
H       -5.323810000     -2.946859000     -0.230063000
H       -3.568209000     -2.919277000     -2.006687000
C       -1.304932000     -1.304518000     -2.023890000
H       -3.030677000      0.017950000      1.890035000
H       -1.980673000      2.370436000      1.176253000
H       -1.225040000     -2.221509000     -2.623112000
H       -1.512938000     -0.474858000     -2.709931000
H       -0.401728000     -2.809424000     -0.351981000
H        1.194984000     -2.724849000     -1.077632000
C        4.687462000     -0.424582000     -1.327140000
C        3.469455000     -0.762592000     -1.949550000
C        2.288147000     -0.149532000     -1.589691000
C        2.321464000      0.869228000     -0.549933000
C        3.577111000      1.170930000      0.088896000
C        4.733131000      0.544247000     -0.305711000
H        3.468079000     -1.513805000     -2.735681000
C        0.997974000     -0.481022000     -2.275355000
H        3.567465000      1.922567000      0.872112000
H        5.680038000      0.787422000      0.164728000
O       -2.855483000      3.397218000     -0.155082000
H       -2.249559000      4.155565000     -0.098844000
H       -0.533473000      2.803952000      1.249471000
H       -5.051187000     -1.456572000      1.767930000
H        5.600797000     -0.922475000     -1.639053000
O       -0.366784000      4.517039000      0.427560000
H       -0.210218000      5.292122000      0.979264000
H        0.269292000      4.596640000     -0.291824000
H       -3.735788000      3.751840000     -0.316688000
H        0.568367000      0.414164000     -2.741751000
H        1.183325000     -1.219168000     -3.068368000
H       -1.971709000      2.228523000     -1.202207000

53
75
Ni      -0.584481000      0.593817000     -0.071062000
O       -1.078750000      1.580683000     -1.589363000
O       -1.056746000      2.111095000      1.292317000
N       -0.123865000     -1.080224000     -1.281953000
O        1.355538000      1.341624000     -0.123635000
C        2.086554000     -2.104868000      2.909483000
C        1.545609000     -0.924394000      3.412359000
C        0.661605000     -0.207845000      2.617497000
N        0.298111000     -0.627874000      1.396211000
C        0.801821000     -1.778666000      0.911920000
C        1.711662000     -2.537825000      1.640971000
H        2.791263000     -2.683182000      3.498506000
H        1.807471000     -0.558998000      4.398728000
H        0.219879000      0.729165000      2.944803000
C        0.261525000     -2.223930000     -0.418178000
H        2.109065000     -3.458027000      1.223321000
C       -4.662881000     -2.001011000     -0.134543000
C       -3.671010000     -2.102384000     -1.106782000
C       -2.531419000     -1.315329000     -0.989932000
N       -2.372611000     -0.468853000      0.048410000
C       -3.314332000     -0.383945000      0.997487000
C       -4.481691000     -1.133154000      0.938568000
H       -5.562041000     -2.604183000     -0.208269000
H       -3.776130000     -2.783502000     -1.945434000
C       -1.404237000     -1.327963000     -1.985419000
H       -3.108080000      0.298377000      1.817967000
H       -1.827540000      2.603851000      0.949756000
H       -1.377984000     -2.271654000     -2.546613000
H       -1.537924000     -0.514810000     -2.708836000
H       -0.637225000     -2.825902000     -0.237661000
H        0.973739000     -2.878385000     -0.936707000
C        4.661509000     -0.697935000     -1.382340000
C        3.405320000     -1.037417000     -1.919060000
C        2.253978000     -0.375369000     -1.542932000
C        2.364409000      0.699424000     -0.566934000
C        3.666632000      1.042098000     -0.055511000
C        4.783599000      0.347659000     -0.447195000
H        3.346561000     -1.828767000     -2.662369000
C        0.950491000     -0.678482000     -2.218396000
H        3.715744000      1.848010000      0.669799000
H        5.757903000      0.600446000     -0.042318000
O       -2.228501000      3.810284000     -0.493224000
H       -1.520425000      4.443023000     -0.283444000
H       -0.360737000      2.799039000      1.261432000
H       -5.225873000     -1.039060000      1.720950000
H        5.544177000     -1.242761000     -1.703402000
O        0.190018000      4.538174000      0.676722000
H        0.263281000      5.239342000      1.334617000
H        0.983164000      4.625420000      0.137113000
H       -2.980348000      4.320910000     -0.810646000
H        0.582402000      0.210939000     -2.745413000
H        1.107391000     -1.466746000     -2.968462000
H       -1.521050000      2.442371000     -1.375284000

53
TS37-8
Ni      -0.587590000      0.640395000      0.098247000
O       -1.223334000      1.964718000     -1.116235000
O       -1.083334000      1.921204000      1.726580000
N       -0.229203000     -0.784221000     -1.454710000
O        1.225837000      1.485359000     -0.303959000
C        1.872942000     -2.629522000      2.512311000
C        1.439668000     -1.492272000      3.189926000
C        0.651888000     -0.575177000      2.512020000
N        0.292984000     -0.756679000      1.229769000
C        0.676095000     -1.871920000      0.574287000
C        1.482218000     -2.823012000      1.192504000
H        2.500823000     -3.361498000      3.010136000
H        1.709842000     -1.309571000      4.223554000
H        0.285289000      0.325233000      2.993227000
C        0.107281000     -2.069853000     -0.800220000
H        1.782937000     -3.709575000      0.642862000
C       -4.788257000     -1.559112000     -0.265755000
C       -3.839072000     -1.570816000     -1.285326000
C       -2.633324000     -0.906927000     -1.095412000
N       -2.379440000     -0.266482000      0.067556000
C       -3.279014000     -0.262147000      1.062745000
C       -4.504796000     -0.900136000      0.927268000
H       -5.737223000     -2.068400000     -0.399620000
H       -4.026958000     -2.088548000     -2.220801000
C       -1.542696000     -0.832054000     -2.129733000
H       -2.991432000      0.269763000      1.965112000
H       -1.508934000      2.666483000      1.240280000
H       -1.609139000     -1.673240000     -2.832680000
H       -1.638747000      0.093063000     -2.710132000
H       -0.813390000     -2.658616000     -0.702596000
H        0.787220000     -2.662318000     -1.424936000
C        4.475295000     -0.844266000     -1.266371000
C        3.268656000     -0.979306000     -1.964404000
C        2.165935000     -0.207382000     -1.628360000
C        2.298166000      0.724600000     -0.567374000
C        3.494736000      0.841213000      0.158243000
C        4.583264000      0.066426000     -0.207467000
H        3.198234000     -1.685442000     -2.788112000
C        0.856106000     -0.302589000     -2.350533000
H        3.559673000      1.549058000      0.979982000
H        5.521557000      0.165312000      0.327972000
O       -1.291905000      3.899952000      0.012544000
H        0.253887000      3.934917000      0.376795000
H       -0.344068000      2.360201000      2.170153000
H       -5.215778000     -0.877953000      1.745140000
H        5.330199000     -1.450558000     -1.546980000
O        1.133037000      3.626583000      0.780183000
H        1.790491000      4.322819000      0.668211000
H        1.344631000      2.473640000      0.203823000
H       -1.609309000      4.332000000     -0.792659000
H        0.539934000      0.685180000     -2.707508000
H        0.946485000     -0.971517000     -3.217338000
H       -2.187040000      2.043172000     -1.056094000

53
83
Ni      -0.598379000      0.649014000      0.019560000
O       -1.211056000      1.787000000     -1.320009000
O       -1.050744000      2.083573000      1.478028000
N       -0.244472000     -0.906522000     -1.367636000
O        1.273052000      1.454164000     -0.473282000
C        1.884057000     -2.257552000      2.773751000
C        1.433537000     -1.054221000      3.311403000
C        0.631884000     -0.234818000      2.532285000
N        0.276028000     -0.579451000      1.282574000
C        0.676403000     -1.759652000      0.760054000
C        1.496682000     -2.615540000      1.487508000
H        2.524425000     -2.914018000      3.354091000
H        1.700656000     -0.744892000      4.315222000
H        0.250276000      0.711636000      2.900232000
C        0.109776000     -2.115017000     -0.579007000
H        1.814268000     -3.555315000      1.046877000
C       -4.809136000     -1.584210000     -0.111997000
C       -3.855786000     -1.700564000     -1.120741000
C       -2.652366000     -1.017086000     -0.994926000
N       -2.404708000     -0.259258000      0.094324000
C       -3.307808000     -0.153178000      1.080845000
C       -4.531829000     -0.804211000      1.007623000
H       -5.756895000     -2.106269000     -0.195855000
H       -4.039139000     -2.312239000     -1.998670000
C       -1.558609000     -1.047701000     -2.029137000
H       -3.023882000      0.465381000      1.927577000
H       -1.571697000      2.732092000      0.959109000
H       -1.606769000     -1.969809000     -2.623299000
H       -1.664922000     -0.202146000     -2.717796000
H       -0.804331000     -2.700158000     -0.418624000
H        0.796632000     -2.756935000     -1.143330000
C        4.444289000     -1.077105000     -1.241028000
C        3.226384000     -1.229714000     -1.907938000
C        2.155791000     -0.383083000     -1.637479000
C        2.342262000      0.630896000     -0.679160000
C        3.542498000      0.779482000      0.016047000
C        4.598121000     -0.073294000     -0.281645000
H        3.113840000     -2.007952000     -2.658984000
C        0.830463000     -0.509786000     -2.322561000
H        3.650108000      1.565854000      0.758210000
H        5.545799000      0.046271000      0.232647000
O       -1.202671000      3.891585000     -0.464628000
H        0.401322000      4.007417000      0.231304000
H       -0.251121000      2.615874000      1.671710000
H       -5.245576000     -0.700438000      1.816795000
H        5.272373000     -1.738763000     -1.471005000
O        1.103250000      3.643869000      0.829751000
H        1.684999000      4.368057000      1.083747000
H        1.475465000      2.298010000      0.036671000
H       -1.361774000      4.189846000     -1.372845000
H        0.512113000      0.447636000     -2.752562000
H        0.885159000     -1.250835000     -3.131417000
H       -2.168979000      1.912514000     -1.244579000

53
TS38-9
Ni      -0.607109000      0.632263000      0.192864000
O       -1.267414000      2.001927000     -0.930449000
O       -0.918466000      1.814114000      1.917398000
N       -0.283927000     -0.670468000     -1.435926000
O        1.264749000      1.520141000     -0.224729000
C        2.008637000     -2.674566000      2.332289000
C        1.601924000     -1.569222000      3.075463000
C        0.761614000     -0.639150000      2.482603000
N        0.325540000     -0.788447000      1.220288000
C        0.693190000     -1.867535000      0.496121000
C        1.547367000     -2.826322000      1.029287000
H        2.676368000     -3.412916000      2.764535000
H        1.933035000     -1.419551000      4.096592000
H        0.414701000      0.246647000      3.004999000
C        0.060989000     -1.996672000     -0.855097000
H        1.837518000     -3.681613000      0.427201000
C       -4.833972000     -1.580119000     -0.295368000
C       -3.889939000     -1.500246000     -1.315743000
C       -2.689490000     -0.841439000     -1.077247000
N       -2.431228000     -0.288197000      0.127382000
C       -3.325299000     -0.386027000      1.123850000
C       -4.545443000     -1.023057000      0.947882000
H       -5.779257000     -2.085496000     -0.465106000
H       -4.076881000     -1.944641000     -2.288375000
C       -1.601458000     -0.696512000     -2.106965000
H       -3.035959000      0.047656000      2.077298000
H       -1.766580000      2.275945000      1.917379000
H       -1.654154000     -1.506882000     -2.846287000
H       -1.709715000      0.251402000     -2.645558000
H       -0.866019000     -2.573272000     -0.748175000
H        0.703213000     -2.560504000     -1.542425000
C        4.412423000     -0.893086000     -1.396022000
C        3.182672000     -0.944488000     -2.054877000
C        2.124321000     -0.134235000     -1.652114000
C        2.335403000      0.735705000     -0.569114000
C        3.547636000      0.784145000      0.114736000
C        4.590981000     -0.029030000     -0.314597000
H        3.049478000     -1.611453000     -2.903451000
C        0.790987000     -0.152901000     -2.332987000
H        3.675820000      1.461365000      0.954844000
H        5.547758000      0.014244000      0.194980000
O       -1.084708000      3.962886000     -0.550399000
H        0.248184000      3.977031000      0.500101000
H       -0.252114000      2.547051000      1.893905000
H       -5.246421000     -1.083647000      1.772418000
H        5.230711000     -1.522333000     -1.728763000
O        0.888365000      3.634853000      1.184198000
H        1.338106000      4.384967000      1.587113000
H        1.476722000      2.304571000      0.350965000
H       -0.813549000      4.116439000     -1.470244000
H        0.480133000      0.855971000     -2.627457000
H        0.831881000     -0.775647000     -3.236998000
H       -2.212084000      2.158267000     -0.782654000

53
93
Ni      -0.621236000      0.693456000      0.126482000
O       -1.400639000      2.110486000     -1.369374000
O       -0.823185000      2.172492000      1.605799000
N       -0.414163000     -0.839193000     -1.306218000
O        1.251732000      1.509055000     -0.500496000
C        2.162283000     -2.402598000      2.493696000
C        1.833598000     -1.209512000      3.133524000
C        0.942147000     -0.348595000      2.512095000
N        0.376490000     -0.635726000      1.328313000
C        0.678411000     -1.795025000      0.712285000
C        1.577377000     -2.699408000      1.268011000
H        2.865803000     -3.094409000      2.945589000
H        2.261305000     -0.948566000      4.094734000
H        0.648740000      0.597545000      2.959485000
C       -0.072444000     -2.078679000     -0.557860000
H        1.813620000     -3.619414000      0.742301000
C       -4.955196000     -1.466386000      0.058546000
C       -4.025832000     -1.572480000     -0.972861000
C       -2.819224000     -0.890575000     -0.868057000
N       -2.529185000     -0.130177000      0.212331000
C       -3.417190000     -0.051156000      1.217395000
C       -4.644011000     -0.698283000      1.177205000
H       -5.903603000     -1.990183000     -0.003759000
H       -4.229176000     -2.182200000     -1.847700000
C       -1.751155000     -0.943694000     -1.927945000
H       -3.114987000      0.540733000      2.077522000
H       -1.618126000      2.716824000      1.588417000
H       -1.845991000     -1.856067000     -2.532700000
H       -1.852981000     -0.099832000     -2.622454000
H       -1.011627000     -2.580222000     -0.293401000
H        0.485498000     -2.773695000     -1.198000000
C        4.262556000     -1.208632000     -1.430201000
C        3.003823000     -1.307034000     -2.015718000
C        1.990340000     -0.397363000     -1.706957000
C        2.279541000      0.618897000     -0.790003000
C        3.524439000      0.726581000     -0.185972000
C        4.519697000     -0.190950000     -0.515600000
H        2.799889000     -2.094183000     -2.738309000
C        0.629824000     -0.497549000     -2.319256000
H        3.721711000      1.526128000      0.523917000
H        5.499070000     -0.103097000     -0.056853000
O       -0.871008000      3.432480000     -1.072841000
H        1.537749000      4.472301000      0.931449000
H       -0.075975000      2.806956000      1.594882000
H       -5.332788000     -0.606979000      2.009144000
H        5.040808000     -1.916959000     -1.691652000
O        1.546824000      3.580480000      1.300493000
H        2.161704000      3.626389000      2.042833000
H        1.576874000      2.247891000      0.055889000
H       -0.597838000      3.715597000     -1.961490000
H        0.319617000      0.454587000     -2.766186000
H        0.628260000     -1.257580000     -3.112995000
H       -2.358613000      2.272047000     -1.325752000

53
85
Ni      -0.693775000      0.776769000      0.030613000
O       -1.067526000      1.879386000     -1.572439000
O       -0.841811000      2.327034000      1.451525000
N       -0.458493000     -0.907337000     -1.231155000
O        1.448853000      1.304186000     -0.395968000
C        1.837250000     -2.271589000      2.805969000
C        1.523963000     -1.023307000      3.337966000
C        0.700710000     -0.178082000      2.606861000
N        0.185387000     -0.525178000      1.416306000
C        0.470210000     -1.740910000      0.907947000
C        1.304086000     -2.634542000      1.573618000
H        2.484524000     -2.955131000      3.346125000
H        1.908222000     -0.708054000      4.301360000
H        0.423277000      0.806613000      2.973691000
C       -0.229672000     -2.095317000     -0.373918000
H        1.521379000     -3.603070000      1.133060000
C       -5.101265000     -1.191176000     -0.098158000
C       -4.120332000     -1.422837000     -1.058827000
C       -2.884180000     -0.801965000     -0.924083000
N       -2.614480000      0.009383000      0.121422000
C       -3.551698000      0.213231000      1.059084000
C       -4.812035000     -0.363883000      0.982991000
H       -6.075014000     -1.661941000     -0.186679000
H       -4.308891000     -2.077677000     -1.903809000
C       -1.769690000     -0.971850000     -1.919429000
H       -3.265280000      0.851011000      1.891248000
H       -1.524605000      2.980224000      1.258963000
H       -1.881729000     -1.909465000     -2.481093000
H       -1.788248000     -0.148193000     -2.643131000
H       -1.209658000     -2.517434000     -0.120200000
H        0.313307000     -2.877674000     -0.920286000
C        4.258804000     -1.532229000     -1.383413000
C        2.960401000     -1.606121000     -1.904181000
C        2.002515000     -0.651661000     -1.593001000
C        2.390475000      0.403273000     -0.723115000
C        3.695713000      0.495178000     -0.206730000
C        4.621033000     -0.478150000     -0.530444000
H        2.699948000     -2.416257000     -2.580341000
C        0.635902000     -0.690066000     -2.211549000
H        3.956044000      1.321159000      0.449179000
H        5.627181000     -0.424479000     -0.128975000
O        0.319616000      3.500159000     -1.119482000
H        1.465875000      4.042681000      0.396102000
H       -0.011543000      2.843476000      1.509480000
H       -5.543981000     -0.171810000      1.758996000
H        4.990933000     -2.286694000     -1.651920000
O        1.694116000      3.438132000      1.123624000
H        2.321381000      3.891307000      1.698420000
H        1.781738000      2.055067000      0.168947000
H        0.475802000      3.516882000     -2.077528000
H        0.413440000      0.260806000     -2.710286000
H        0.611857000     -1.482333000     -2.973108000
H       -1.766272000      2.544230000     -1.495004000

50
103
Ni      -0.617301000      0.614515000     -0.623057000
O       -1.368579000      0.246241000     -2.606814000
O       -0.951472000      2.474108000     -0.975445000
N       -0.436470000     -1.480484000     -0.293292000
O        1.224924000      0.641344000     -1.573743000
C        2.133016000      0.431971000      3.349613000
C        1.903639000      1.679908000      2.776510000
C        1.052239000      1.763905000      1.684241000
N        0.428013000      0.687114000      1.177057000
C        0.646553000     -0.523822000      1.727566000
C        1.502829000     -0.685532000      2.812322000
H        2.798959000      0.329173000      4.200460000
H        2.381717000      2.574747000      3.158107000
H        0.883976000      2.707319000      1.173098000
C       -0.138597000     -1.666880000      1.150269000
H        1.663039000     -1.674393000      3.231349000
C       -5.033271000     -0.731001000      0.826594000
C       -4.091614000     -1.626754000      0.328109000
C       -2.840282000     -1.152451000     -0.047356000
N       -2.518434000      0.154141000      0.072908000
C       -3.423883000      1.016606000      0.563451000
C       -4.694040000      0.613541000      0.948881000
H       -6.017085000     -1.080402000      1.122704000
H       -4.320882000     -2.683278000      0.230640000
C       -1.770285000     -2.030929000     -0.628938000
H       -3.109216000      2.053185000      0.638115000
H       -0.703167000      0.504851000     -3.257827000
H       -1.874109000     -3.067480000     -0.280683000
H       -1.854420000     -2.044018000     -1.720953000
H       -1.095504000     -1.728142000      1.682497000
H        0.373596000     -2.622876000      1.321477000
C        4.316821000     -1.721168000     -0.342091000
C        3.040259000     -2.288516000     -0.527430000
C        1.972789000     -1.509790000     -0.919735000
C        2.189415000     -0.096785000     -1.156446000
C        3.488607000      0.464851000     -0.924955000
C        4.531854000     -0.342386000     -0.539266000
H        2.903465000     -3.355139000     -0.367114000
C        0.611538000     -2.079356000     -1.164493000
H        3.619612000      1.531635000     -1.083366000
H        5.521249000      0.075184000     -0.385217000
O        1.242779000      3.410949000     -1.100840000
H        1.127090000      4.070514000     -1.797204000
H        1.375020000      2.559510000     -1.555105000
H       -5.397481000      1.341585000      1.336112000
H       -2.143508000      0.786112000     -2.811703000
H        5.143700000     -2.356269000     -0.038389000
H        0.299808000     -1.880934000     -2.197171000
H        0.631516000     -3.169351000     -1.026391000
H       -0.801438000      3.123055000     -0.270887000

50
TS310-11
Ni      -0.649317000      0.642141000     -0.533401000
O       -1.430034000      0.508118000     -2.548487000
O       -0.725031000      2.604641000     -0.734898000
N       -0.429842000     -1.415268000     -0.458149000
O        1.168689000      0.837884000     -1.588919000
C        2.231267000      0.092429000      3.300007000
C        1.957483000      1.394199000      2.888146000
C        1.063860000      1.587515000      1.845325000
N        0.437434000      0.564621000      1.238449000
C        0.699968000     -0.697126000      1.634397000
C        1.600196000     -0.968046000      2.658652000
H        2.933361000     -0.094915000      4.106099000
H        2.433148000      2.247802000      3.357077000
H        0.856447000      2.580893000      1.458186000
C       -0.087768000     -1.773165000      0.946438000
H        1.800134000     -1.995752000      2.946089000
C       -5.003707000     -0.830766000      0.839518000
C       -4.068808000     -1.656805000      0.222024000
C       -2.829961000     -1.134848000     -0.129931000
N       -2.514755000      0.157506000      0.126298000
C       -3.412278000      0.949761000      0.736786000
C       -4.669541000      0.494102000      1.104807000
H       -5.977506000     -1.220014000      1.118525000
H       -4.293077000     -2.698516000      0.015512000
C       -1.768732000     -1.936469000     -0.826560000
H       -3.106059000      1.973409000      0.928222000
H       -0.779693000      0.802518000     -3.199375000
H       -1.854989000     -3.005152000     -0.590270000
H       -1.874112000     -1.832012000     -1.911761000
H       -1.029011000     -1.917471000      1.490385000
H        0.442573000     -2.733392000      0.974694000
C        4.282027000     -1.617701000     -0.419416000
C        3.028789000     -2.153411000     -0.730941000
C        1.975860000     -1.329223000     -1.112202000
C        2.217729000      0.057918000     -1.187027000
C        3.455524000      0.611360000     -0.852719000
C        4.488409000     -0.236219000     -0.476327000
H        2.872871000     -3.228324000     -0.682043000
C        0.615961000     -1.869051000     -1.430210000
H        3.606000000      1.685418000     -0.917960000
H        5.461863000      0.178391000     -0.237041000
O        0.985230000      3.290929000     -0.907349000
H        0.733432000      3.925798000     -1.599103000
H        1.333580000      1.831051000     -1.453990000
H       -5.366295000      1.168124000      1.589511000
H       -2.218884000      1.039051000     -2.717299000
H        5.095171000     -2.276635000     -0.134656000
H        0.272332000     -1.539301000     -2.417201000
H        0.641191000     -2.966994000     -1.436757000
H       -0.899963000      3.108750000      0.074820000

50
113
Ni      -0.642004000      0.634707000     -0.521441000
O       -1.385355000      0.555123000     -2.514675000
O       -0.956546000      2.813641000     -0.611289000
N       -0.356947000     -1.435060000     -0.462632000
O        1.201637000      0.886048000     -1.577903000
C        2.310346000      0.180158000      3.243232000
C        1.979646000      1.474105000      2.847709000
C        1.049651000      1.637296000      1.833768000
N        0.439895000      0.599645000      1.233755000
C        0.759893000     -0.655053000      1.614390000
C        1.696737000     -0.896230000      2.613950000
H        3.042971000      0.012730000      4.026107000
H        2.439159000      2.341532000      3.307120000
H        0.790926000      2.628500000      1.470238000
C        0.006601000     -1.765216000      0.940078000
H        1.942308000     -1.917964000      2.886384000
C       -4.963978000     -1.070195000      0.846404000
C       -3.981085000     -1.837556000      0.229390000
C       -2.773626000     -1.243072000     -0.119929000
N       -2.527841000      0.062821000      0.135366000
C       -3.475577000      0.794098000      0.746342000
C       -4.706220000      0.271506000      1.113355000
H       -5.913546000     -1.515793000      1.124560000
H       -4.143962000     -2.890116000      0.019865000
C       -1.676841000     -1.997403000     -0.818822000
H       -3.231785000      1.833619000      0.948634000
H       -0.758318000      0.782241000     -3.212170000
H       -1.729319000     -3.069750000     -0.586854000
H       -1.791108000     -1.897819000     -1.904070000
H       -0.924674000     -1.936323000      1.493976000
H        0.574067000     -2.703615000      0.980764000
C        4.351324000     -1.584925000     -0.426533000
C        3.102420000     -2.117323000     -0.732246000
C        2.039008000     -1.296641000     -1.116284000
C        2.277638000      0.079325000     -1.188671000
C        3.508465000      0.634130000     -0.874238000
C        4.551403000     -0.209087000     -0.496010000
H        2.943490000     -3.192315000     -0.685758000
C        0.692293000     -1.864345000     -1.436232000
H        3.661700000      1.709081000     -0.937512000
H        5.522065000      0.216050000     -0.263475000
O        0.303973000      3.458299000     -0.953376000
H        0.003364000      4.149662000     -1.569371000
H        1.459321000      1.822258000     -1.554253000
H       -5.439534000      0.902755000      1.601654000
H       -2.230581000      0.946395000     -2.764840000
H        5.166389000     -2.241004000     -0.141918000
H        0.339548000     -1.540891000     -2.422682000
H        0.742947000     -2.961799000     -1.450876000
H       -1.173317000      3.252623000      0.229446000

49
122
Ni      -0.595795000      0.419020000     -0.753274000
O       -1.184670000     -0.322773000     -2.304993000
O       -0.938924000      2.141641000     -1.536563000
N       -0.385995000     -1.495908000     -0.064092000
O        1.396996000      0.476331000     -1.508209000
C        1.860896000      1.282105000      3.202136000
C        1.572693000      2.356262000      2.364206000
C        0.787260000      2.135594000      1.242937000
N        0.276202000      0.924608000      0.961503000
C        0.550768000     -0.125886000      1.766855000
C        1.351860000      0.024866000      2.893599000
H        2.482022000      1.420068000      4.081318000
H        1.957607000      3.349945000      2.562096000
H        0.585170000      2.929379000      0.530280000
C       -0.108048000     -1.416948000      1.398578000
H        1.563530000     -0.834791000      3.521646000
C       -5.047208000     -0.688260000      0.750509000
C       -4.074234000     -1.634199000      0.441787000
C       -2.803597000     -1.200447000      0.082054000
N       -2.497731000      0.110549000      0.052536000
C       -3.427493000      1.025034000      0.358244000
C       -4.719900000      0.664347000      0.712307000
H       -6.049127000     -1.004195000      1.022299000
H       -4.295573000     -2.696580000      0.469634000
C       -1.700271000     -2.134756000     -0.321764000
H       -3.120616000      2.066180000      0.317967000
H       -1.766150000     -3.091536000      0.212276000
H       -1.762044000     -2.336819000     -1.395191000
H       -1.067819000     -1.482173000      1.924580000
H        0.486386000     -2.280565000      1.720279000
C        4.376525000     -1.823482000      0.060309000
C        3.082035000     -2.364344000     -0.083659000
C        2.053737000     -1.608182000     -0.603245000
C        2.327221000     -0.242154000     -1.007678000
C        3.650088000      0.292173000     -0.833956000
C        4.651681000     -0.493934000     -0.318260000
H        2.904856000     -3.398856000      0.200555000
C        0.690997000     -2.173085000     -0.846316000
H        3.827939000      1.320221000     -1.136856000
H        5.654922000     -0.097930000     -0.200782000
O        1.047283000      3.161728000     -1.821770000
H        0.816516000      3.497818000     -2.700227000
H        1.373533000      2.247096000     -1.958073000
H       -5.447887000      1.430779000      0.951942000
H       -1.439066000      0.397984000     -2.900472000
H        5.171148000     -2.443196000      0.465017000
H        0.404001000     -2.044244000     -1.897696000
H        0.678441000     -3.244677000     -0.607742000
H       -1.038395000      2.885146000     -0.920382000

49
124
Ni      -0.627634000      0.510437000     -0.809510000
O       -1.205080000     -0.072621000     -2.512157000
O       -0.976018000      2.377906000     -1.407535000
N       -0.389389000     -1.516895000     -0.204622000
O        1.371961000      0.587563000     -1.459764000
C        1.914666000      0.936241000      3.295206000
C        1.612903000      2.101932000      2.595368000
C        0.807924000      2.010913000      1.468931000
N        0.289875000      0.844523000      1.047706000
C        0.572823000     -0.286901000      1.725728000
C        1.395267000     -0.274503000      2.848728000
H        2.550306000      0.969044000      4.174336000
H        2.002751000      3.064978000      2.904466000
H        0.588591000      2.884354000      0.861649000
C       -0.108832000     -1.539515000      1.252310000
H        1.609619000     -1.202016000      3.371221000
C       -4.988739000     -0.768667000      0.874666000
C       -4.033958000     -1.684030000      0.440606000
C       -2.796908000     -1.217868000      0.011137000
N       -2.506572000      0.100378000      0.023891000
C       -3.419415000      0.983479000      0.452477000
C       -4.676893000      0.587750000      0.885799000
H       -5.962771000     -1.112148000      1.207704000
H       -4.242423000     -2.749256000      0.431512000
C       -1.710334000     -2.116978000     -0.505873000
H       -3.125679000      2.029025000      0.442115000
H       -1.794843000     -3.127146000     -0.083166000
H       -1.789964000     -2.207466000     -1.595169000
H       -1.067509000     -1.624501000      1.777691000
H        0.471946000     -2.430158000      1.524667000
C        4.370296000     -1.806706000     -0.090813000
C        3.087803000     -2.356307000     -0.295726000
C        2.041392000     -1.576090000     -0.737241000
C        2.291549000     -0.167135000     -0.999518000
C        3.599954000      0.376906000     -0.742993000
C        4.618232000     -0.436200000     -0.313714000
H        2.931782000     -3.416823000     -0.114692000
C        0.686760000     -2.154544000     -1.007853000
H        3.750311000      1.437332000     -0.925133000
H        5.610983000     -0.033263000     -0.143478000
O        1.071119000      3.347123000     -1.483436000
H        0.906619000      3.807453000     -2.318413000
H        1.380412000      2.453597000     -1.726354000
H       -5.390777000      1.330758000      1.222015000
H       -1.530024000      0.652950000     -3.074181000
H        5.176757000     -2.450493000      0.248028000
H        0.414281000     -2.008523000     -2.060196000
H        0.704882000     -3.235867000     -0.813095000
H       -1.061685000      3.089468000     -0.754266000

49
TS212-13
Ni      -0.632778000      0.399768000     -0.760520000
O       -1.307117000     -0.301180000     -2.302419000
O       -0.709874000      2.183846000     -1.599852000
N       -0.378419000     -1.522388000     -0.100049000
O        1.280884000      0.385372000     -1.684526000
C        1.908774000      1.246723000      3.152837000
C        1.590227000      2.328149000      2.334856000
C        0.791650000      2.111333000      1.222679000
N        0.304324000      0.892832000      0.927213000
C        0.601054000     -0.162083000      1.718005000
C        1.413358000     -0.013549000      2.836833000
H        2.540456000      1.382904000      4.024777000
H        1.961776000      3.325062000      2.541990000
H        0.558126000      2.910801000      0.526945000
C       -0.052203000     -1.458164000      1.351796000
H        1.644617000     -0.877437000      3.452040000
C       -4.966620000     -0.602001000      0.899916000
C       -4.037053000     -1.572272000      0.537558000
C       -2.774367000     -1.177961000      0.112332000
N       -2.442716000      0.130724000      0.071742000
C       -3.324611000      1.072009000      0.435789000
C       -4.604669000      0.741461000      0.856236000
H       -5.961434000     -0.892485000      1.221703000
H       -4.283837000     -2.628577000      0.577144000
C       -1.708340000     -2.137100000     -0.329624000
H       -2.989391000      2.103818000      0.393643000
H       -1.784856000     -3.095477000      0.199484000
H       -1.805136000     -2.328256000     -1.402356000
H       -0.990205000     -1.547954000      1.912635000
H        0.569283000     -2.314641000      1.639123000
C        4.313757000     -1.688640000      0.172623000
C        3.071261000     -2.290856000     -0.061168000
C        2.043187000     -1.583130000     -0.669346000
C        2.299241000     -0.246662000     -1.052735000
C        3.522858000      0.381075000     -0.791979000
C        4.532823000     -0.354312000     -0.190556000
H        2.911352000     -3.327000000      0.226410000
C        0.690511000     -2.174762000     -0.922946000
H        3.681092000      1.412140000     -1.096416000
H        5.499072000      0.105070000     -0.011604000
O        0.923776000      2.934528000     -1.841885000
H        0.723649000      3.242278000     -2.743736000
H        1.429957000      1.368993000     -1.851705000
H       -5.295377000      1.526373000      1.141977000
H       -1.544500000      0.426100000     -2.896131000
H        5.109745000     -2.260049000      0.638193000
H        0.377857000     -2.034818000     -1.965040000
H        0.696652000     -3.249072000     -0.698032000
H       -1.079834000      2.914472000     -1.078009000

49
132
Ni      -0.603162000      0.420874000     -0.711769000
O       -1.357517000     -0.056655000     -2.293348000
O       -0.722278000      2.522343000     -1.597159000
N       -0.309508000     -1.579638000     -0.231780000
O        1.231454000      0.593223000     -1.638161000
C        1.853956000      0.984815000      3.277558000
C        1.451949000      2.127720000      2.589727000
C        0.659511000      1.980634000      1.462860000
N        0.260238000      0.771653000      1.027742000
C        0.625381000     -0.342898000      1.700247000
C        1.435763000     -0.262108000      2.827644000
H        2.485940000      1.065184000      4.156144000
H        1.751465000      3.118493000      2.911127000
H        0.341762000      2.836446000      0.875574000
C        0.046812000     -1.635195000      1.210149000
H        1.726911000     -1.170738000      3.345012000
C       -4.909435000     -0.768654000      0.854871000
C       -3.970219000     -1.694885000      0.413209000
C       -2.711588000     -1.252051000      0.022439000
N       -2.396596000      0.056682000      0.089103000
C       -3.287313000      0.954758000      0.530737000
C       -4.562883000      0.578587000      0.922625000
H       -5.900205000     -1.096018000      1.152815000
H       -4.206006000     -2.753275000      0.363476000
C       -1.639342000     -2.167281000     -0.501594000
H       -2.956326000      1.988681000      0.578414000
H       -1.719898000     -3.165444000     -0.052178000
H       -1.742233000     -2.268312000     -1.585751000
H       -0.868475000     -1.841163000      1.778255000
H        0.730746000     -2.470813000      1.400624000
C        4.360767000     -1.605956000     -0.007877000
C        3.144799000     -2.215977000     -0.308860000
C        2.082326000     -1.485562000     -0.844003000
C        2.291930000     -0.120766000     -1.072374000
C        3.482134000      0.516639000     -0.751775000
C        4.526290000     -0.240083000     -0.226128000
H        3.015603000     -3.282016000     -0.137440000
C        0.755904000     -2.118779000     -1.129489000
H        3.605352000      1.581761000     -0.933913000
H        5.470489000      0.241489000      0.004765000
O        0.532042000      3.260327000     -1.491250000
H        0.556306000      3.723749000     -2.349052000
H        1.449400000      1.545878000     -1.686761000
H       -5.261843000      1.327825000      1.275835000
H       -0.783956000      0.292447000     -2.991497000
H        5.176704000     -2.195382000      0.395491000
H        0.408537000     -1.918117000     -2.149157000
H        0.817289000     -3.206962000     -0.996535000
H       -1.378015000      3.169281000     -1.281609000

49
134
Ni      -0.673511000      0.567076000     -0.659386000
O       -1.276789000      0.101557000     -2.413317000
O       -0.967347000      2.711620000     -1.014386000
N       -0.350772000     -1.469607000     -0.279709000
O        1.318633000      0.733481000     -1.600458000
C        2.167429000      0.673962000      3.257291000
C        1.827777000      1.894259000      2.678623000
C        0.939466000      1.896193000      1.614331000
N        0.378088000      0.772886000      1.132786000
C        0.703059000     -0.409814000      1.695306000
C        1.603085000     -0.492477000      2.752984000
H        2.867556000      0.631214000      4.085413000
H        2.247918000      2.827145000      3.036463000
H        0.675443000      2.823036000      1.111806000
C       -0.005264000     -1.618935000      1.153939000
H        1.853091000     -1.461721000      3.173558000
C       -5.003805000     -0.978115000      0.824024000
C       -4.000626000     -1.813618000      0.343439000
C       -2.776987000     -1.263475000     -0.020701000
N       -2.537310000      0.060250000      0.097520000
C       -3.502080000      0.861305000      0.574187000
C       -4.750340000      0.384996000      0.945515000
H       -5.968309000     -1.386974000      1.106938000
H       -4.162294000     -2.882484000      0.245912000
C       -1.659897000     -2.087701000     -0.594243000
H       -3.260802000      1.917186000      0.660472000
H       -1.701472000     -3.122734000     -0.230051000
H       -1.753692000     -2.114043000     -1.685279000
H       -0.941987000     -1.748924000      1.709303000
H        0.586143000     -2.528543000      1.319623000
C        4.375610000     -1.702617000     -0.226468000
C        3.107053000     -2.223142000     -0.468576000
C        2.066305000     -1.409652000     -0.916088000
C        2.353328000     -0.043453000     -1.133597000
C        3.613234000      0.495454000     -0.891596000
C        4.624855000     -0.339397000     -0.437128000
H        2.918266000     -3.282811000     -0.316774000
C        0.710987000     -1.971069000     -1.200313000
H        3.803123000      1.550458000     -1.071095000
H        5.613360000      0.067774000     -0.252718000
O        0.291750000      3.318525000     -1.417512000
H        0.003828000      3.855181000     -2.177607000
H        1.580509000      1.664439000     -1.699480000
H       -5.501343000      1.069736000      1.321873000
H       -0.768570000      0.479545000     -3.148199000
H        5.172403000     -2.351959000      0.119419000
H        0.369478000     -1.692704000     -2.208798000
H        0.748419000     -3.067557000     -1.147178000
H       -1.241891000      3.294237000     -0.285171000

52
152
Ni      -0.485551000      0.544728000     -0.029757000
O       -1.127851000      1.458463000     -1.392645000
O       -0.996386000      1.950281000      1.301890000
N        0.088722000     -0.964156000     -1.314484000
O        1.267863000      1.605626000     -0.230376000
C        2.230778000     -1.924965000      2.915727000
C        1.637584000     -0.755379000      3.382975000
C        0.763523000     -0.068587000      2.552151000
N        0.464699000     -0.525398000      1.325679000
C        1.022668000     -1.664689000      0.861035000
C        1.923678000     -2.383221000      1.637698000
H        2.929080000     -2.474620000      3.538788000
H        1.852263000     -0.367443000      4.372015000
H        0.288907000      0.865191000      2.836281000
C        0.547386000     -2.114239000     -0.484506000
H        2.368029000     -3.292815000      1.246105000
C       -4.456107000     -2.146769000     -0.396298000
C       -3.421097000     -2.171199000     -1.327057000
C       -2.304864000     -1.372796000     -1.111459000
N       -2.208505000     -0.594717000     -0.015326000
C       -3.192675000     -0.577527000      0.892609000
C       -4.339180000     -1.343714000      0.734388000
H       -5.340776000     -2.756568000     -0.548272000
H       -3.476491000     -2.796785000     -2.212413000
C       -1.147071000     -1.293467000     -2.065094000
H       -3.045842000      0.062057000      1.757312000
H       -1.985627000      2.127376000      1.246787000
H       -1.020015000     -2.231323000     -2.620744000
H       -1.313692000     -0.487305000     -2.785887000
H       -0.306714000     -2.787936000     -0.346224000
H        1.316326000     -2.686925000     -1.016824000
C        4.802359000     -0.191732000     -1.185089000
C        3.615466000     -0.629122000     -1.809369000
C        2.402332000     -0.048898000     -1.509231000
C        2.364030000      1.027478000     -0.536659000
C        3.586657000      1.449761000      0.091746000
C        4.778664000      0.851032000     -0.238989000
H        3.668211000     -1.421154000     -2.552693000
C        1.143407000     -0.428964000     -2.221028000
H        3.525499000      2.258224000      0.813408000
H        5.703124000      1.176361000      0.226537000
O       -3.440024000      2.671269000      0.738472000
H       -3.083413000      3.425786000      0.238871000
H       -0.658601000      2.790447000      0.915292000
H       -5.117909000     -1.310286000      1.487484000
H        5.745483000     -0.663377000     -1.444418000
O       -1.256224000      4.053349000     -0.331535000
H       -0.981303000      4.930695000     -0.615155000
H       -1.169308000      3.465289000     -1.098115000
H       -4.092319000      3.046320000      1.339090000
H        0.694080000      0.449139000     -2.702885000
H        1.357785000     -1.172763000     -2.999996000

52
TS215-16
Ni      -0.555450000      0.555998000      0.299064000
O       -1.197332000      1.977658000     -0.721402000
O       -0.908375000      1.520960000      2.141840000
N       -0.176266000     -0.492106000     -1.471008000
O        1.250904000      1.543867000      0.232352000
C        2.302004000     -2.905946000      1.935339000
C        1.842081000     -1.958174000      2.845737000
C        0.934202000     -1.002615000      2.410755000
N        0.475544000     -0.983623000      1.149442000
C        0.903478000     -1.905840000      0.264975000
C        1.830017000     -2.878058000      0.626495000
H        3.022176000     -3.658521000      2.240119000
H        2.186871000     -1.948046000      3.873342000
H        0.557118000     -0.219122000      3.061405000
C        0.260598000     -1.863051000     -1.092501000
H        2.165359000     -3.606583000     -0.105363000
C       -4.690282000     -1.770985000     -0.533800000
C       -3.742240000     -1.507420000     -1.518168000
C       -2.568099000     -0.851067000     -1.167361000
N       -2.328512000     -0.477698000      0.106636000
C       -3.228040000     -0.756796000      1.060405000
C       -4.427168000     -1.396951000      0.780877000
H       -5.616001000     -2.277134000     -0.787620000
H       -3.906169000     -1.809307000     -2.547990000
C       -1.489046000     -0.513737000     -2.158219000
H       -2.962310000     -0.470279000      2.074842000
H       -1.841386000      1.697188000      2.314756000
H       -1.484865000     -1.223409000     -2.996403000
H       -1.658391000      0.489386000     -2.562390000
H       -0.630074000     -2.502352000     -1.069666000
H        0.924278000     -2.280542000     -1.860286000
C        4.559767000     -0.129757000     -1.488059000
C        3.315138000     -0.236387000     -2.134939000
C        2.174366000      0.300686000     -1.572753000
C        2.279789000      0.994502000     -0.305833000
C        3.555232000      1.071284000      0.343005000
C        4.671389000      0.526064000     -0.247829000
H        3.256350000     -0.741717000     -3.096041000
C        0.849837000      0.238427000     -2.264014000
H        3.604079000      1.582871000      1.299332000
H        5.638728000      0.596680000      0.238521000
O       -2.382485000      3.135370000     -0.060000000
H       -1.654019000      3.726651000      0.278725000
H       -0.510627000      2.411378000      2.041580000
H       -5.130640000     -1.602587000      1.579392000
H        5.441792000     -0.560891000     -1.951716000
O       -0.149596000      3.943511000      1.049083000
H        0.240568000      4.769655000      1.356712000
H        0.499615000      3.514774000      0.469889000
H       -2.697847000      3.505569000     -0.899610000
H        0.447188000      1.250037000     -2.410516000
H        0.962392000     -0.233674000     -3.249926000

52
162
Ni      -0.576085000      0.590308000      0.313132000
O       -1.253108000      2.095063000     -0.819376000
O       -0.896040000      1.538171000      2.196057000
N       -0.220325000     -0.465738000     -1.479004000
O        1.256934000      1.543462000      0.215204000
C        2.239999000     -2.966126000      1.880564000
C        1.808686000     -2.022844000      2.809599000
C        0.917334000     -1.042743000      2.396598000
N        0.449105000     -0.989935000      1.139739000
C        0.846942000     -1.909285000      0.239303000
C        1.755131000     -2.907581000      0.578115000
H        2.946253000     -3.738952000      2.166717000
H        2.162451000     -2.036146000      3.834149000
H        0.560896000     -0.265157000      3.065663000
C        0.193935000     -1.842920000     -1.114578000
H        2.065250000     -3.632905000     -0.168073000
C       -4.735453000     -1.701036000     -0.507169000
C       -3.793593000     -1.434254000     -1.496514000
C       -2.614750000     -0.782911000     -1.151939000
N       -2.364275000     -0.413250000      0.122584000
C       -3.258534000     -0.698607000      1.079986000
C       -4.461213000     -1.334888000      0.807325000
H       -5.663697000     -2.204696000     -0.756734000
H       -3.965015000     -1.731943000     -2.526335000
C       -1.539733000     -0.452766000     -2.150111000
H       -2.984464000     -0.418738000      2.094222000
H       -1.801955000      1.760250000      2.440167000
H       -1.565441000     -1.147280000     -3.001067000
H       -1.696305000      0.558622000     -2.541084000
H       -0.706834000     -2.468061000     -1.087443000
H        0.845416000     -2.272544000     -1.886544000
C        4.505664000     -0.265681000     -1.492040000
C        3.262448000     -0.308422000     -2.147051000
C        2.142106000      0.271063000     -1.583828000
C        2.269768000      0.943001000     -0.310403000
C        3.536295000      0.941798000      0.353560000
C        4.634398000      0.360409000     -0.239208000
H        3.186107000     -0.799537000     -3.114279000
C        0.812441000      0.252966000     -2.270450000
H        3.602169000      1.431695000      1.320411000
H        5.599515000      0.380685000      0.256189000
O       -1.972282000      3.176180000     -0.044564000
H       -1.161154000      3.688375000      0.342848000
H       -0.407092000      2.377587000      2.240562000
H       -5.158442000     -1.544280000      1.610335000
H        5.371792000     -0.726460000     -1.956959000
O        0.161024000      3.887553000      1.063584000
H        0.566736000      4.748539000      1.217315000
H        0.823122000      3.306683000      0.638572000
H       -2.389980000      3.696369000     -0.753971000
H        0.435816000      1.277046000     -2.397938000
H        0.910243000     -0.203791000     -3.265462000

52
TS216-17
Ni      -0.565702000      0.567333000      0.344568000
O       -1.278499000      2.125170000     -0.653514000
O       -0.946020000      1.381530000      2.291277000
N       -0.204592000     -0.350075000     -1.518717000
O        1.230805000      1.527185000      0.345953000
C        2.163265000     -3.132914000      1.689022000
C        1.709172000     -2.267975000      2.681646000
C        0.842641000     -1.245349000      2.325068000
N        0.421743000     -1.075118000      1.061755000
C        0.834471000     -1.923102000      0.099920000
C        1.719806000     -2.959085000      0.382589000
H        2.852050000     -3.936084000      1.930617000
H        2.025603000     -2.374372000      3.712892000
H        0.464710000     -0.532824000      3.052053000
C        0.217686000     -1.747105000     -1.261118000
H        2.042373000     -3.625368000     -0.411770000
C       -4.713361000     -1.641613000     -0.598793000
C       -3.779063000     -1.314707000     -1.577709000
C       -2.595940000     -0.689077000     -1.202713000
N       -2.337948000     -0.406082000      0.092241000
C       -3.223497000     -0.744483000      1.039843000
C       -4.430112000     -1.358646000      0.734240000
H       -5.644949000     -2.126119000     -0.872686000
H       -3.960518000     -1.544690000     -2.623008000
C       -1.526626000     -0.288372000     -2.181627000
H       -2.938909000     -0.521514000      2.065096000
H       -1.777267000      1.864015000      2.380852000
H       -1.557176000     -0.918705000     -3.080791000
H       -1.685312000      0.749088000     -2.496447000
H       -0.673778000     -2.384269000     -1.311903000
H        0.896482000     -2.101495000     -2.047323000
C        4.502458000     -0.184321000     -1.436831000
C        3.276290000     -0.150460000     -2.120278000
C        2.150379000      0.399578000     -1.534424000
C        2.256500000      0.951845000     -0.209501000
C        3.497566000      0.867921000      0.484276000
C        4.605507000      0.326336000     -0.132508000
H        3.213853000     -0.558196000     -3.126526000
C        0.829885000      0.439573000     -2.238847000
H        3.546881000      1.269672000      1.491948000
H        5.557282000      0.290410000      0.387273000
O       -1.895725000      3.150573000      0.242511000
H       -0.935991000      3.683970000      0.564263000
H       -0.263152000      1.984205000      2.613035000
H       -5.123744000     -1.614395000      1.526891000
H        5.373430000     -0.617012000     -1.918926000
O        0.243644000      3.910219000      1.008213000
H        0.648707000      4.765968000      0.821318000
H        0.816849000      3.190349000      0.649081000
H       -2.432473000      3.669167000     -0.380937000
H        0.445437000      1.467685000     -2.281376000
H        0.939039000      0.068401000     -3.267523000

52
172
Ni      -0.613671000      0.703074000      0.103741000
O       -1.317248000      1.846758000     -1.315359000
O       -0.833347000      2.136203000      1.622680000
N       -0.356233000     -0.794738000     -1.346073000
O        1.297613000      1.521202000     -0.393759000
C        2.027592000     -2.405975000      2.553441000
C        1.666676000     -1.215913000      3.181155000
C        0.820577000     -0.342891000      2.514959000
N        0.331290000     -0.620845000      1.294903000
C        0.658681000     -1.779439000      0.687141000
C        1.516952000     -2.691334000      1.292491000
H        2.698953000     -3.104621000      3.042249000
H        2.037392000     -0.961844000      4.167501000
H        0.509710000      0.604263000      2.945620000
C       -0.014473000     -2.048614000     -0.625880000
H        1.776216000     -3.610842000      0.777128000
C       -4.913375000     -1.423658000     -0.039068000
C       -3.983936000     -1.497203000     -1.072273000
C       -2.759088000     -0.855824000     -0.927946000
N       -2.459440000     -0.173177000      0.197333000
C       -3.342189000     -0.122320000      1.205682000
C       -4.585617000     -0.732532000      1.124465000
H       -5.876696000     -1.914093000     -0.134660000
H       -4.200788000     -2.046865000     -1.982943000
C       -1.686827000     -0.876110000     -1.983495000
H       -3.024045000      0.407248000      2.100019000
H       -1.692986000      2.570812000      1.658782000
H       -1.773110000     -1.771828000     -2.613129000
H       -1.788981000     -0.008438000     -2.646017000
H       -0.947766000     -2.590392000     -0.428897000
H        0.599722000     -2.701215000     -1.258344000
C        4.316872000     -1.145096000     -1.394804000
C        3.069462000     -1.211655000     -2.010536000
C        2.051614000     -0.318769000     -1.672862000
C        2.327102000      0.650013000     -0.697679000
C        3.559424000      0.721350000     -0.059699000
C        4.558920000     -0.177707000     -0.420732000
H        2.881493000     -1.959181000     -2.777901000
C        0.701108000     -0.377388000     -2.313103000
H        3.741367000      1.479581000      0.698020000
H        5.530236000     -0.117563000      0.058964000
O       -1.131253000      3.182600000     -1.076090000
H        1.205772000      4.534622000      0.470574000
H       -0.177921000      2.860495000      1.523607000
H       -5.273103000     -0.673057000      1.960318000
H        5.099293000     -1.840797000     -1.677198000
O        1.323024000      3.796353000      1.081779000
H        1.903304000      4.132188000      1.775873000
H        1.601050000      2.287621000      0.139487000
H       -2.004352000      3.567577000     -1.282739000
H        0.390888000      0.608262000     -2.684270000
H        0.710672000     -1.075210000     -3.161454000

52
154
Ni      -0.577461000      0.618171000     -0.097239000
O       -1.174011000      1.512143000     -1.488745000
O       -1.078520000      2.033570000      1.311793000
N        0.055406000     -1.041710000     -1.289175000
O        1.272156000      1.589852000     -0.309365000
C        2.357677000     -1.805038000      2.904288000
C        1.758466000     -0.636492000      3.366820000
C        0.835187000      0.006762000      2.553554000
N        0.489298000     -0.477359000      1.349975000
C        1.051723000     -1.616480000      0.904482000
C        2.002488000     -2.301716000      1.653320000
H        3.093633000     -2.324575000      3.509684000
H        2.007511000     -0.220189000      4.336220000
H        0.350802000      0.934233000      2.843293000
C        0.525890000     -2.135559000     -0.403741000
H        2.445046000     -3.214741000      1.266550000
C       -4.407505000     -2.337280000     -0.192803000
C       -3.397356000     -2.360142000     -1.151373000
C       -2.327483000     -1.483587000     -1.021135000
N       -2.250434000     -0.625985000      0.017799000
C       -3.209731000     -0.612594000      0.951524000
C       -4.310591000     -1.455840000      0.879464000
H       -5.254992000     -3.009755000     -0.277529000
H       -3.435842000     -3.048333000     -1.989862000
C       -1.191927000     -1.409064000     -2.002818000
H       -3.078525000      0.088805000      1.770294000
H       -2.042127000      2.250907000      1.162229000
H       -1.072709000     -2.354753000     -2.547956000
H       -1.387015000     -0.624619000     -2.745167000
H       -0.328915000     -2.790491000     -0.197430000
H        1.274502000     -2.750821000     -0.918954000
C        4.770193000     -0.308314000     -1.201628000
C        3.576442000     -0.745955000     -1.811046000
C        2.368993000     -0.144162000     -1.529365000
C        2.346310000      0.968575000     -0.590978000
C        3.578869000      1.379931000      0.031983000
C        4.761952000      0.756972000     -0.280146000
H        3.617232000     -1.564720000     -2.525449000
C        1.109881000     -0.563077000     -2.222618000
H        3.527884000      2.205746000      0.734554000
H        5.690383000      1.079075000      0.179689000
O       -3.404592000      2.769061000      0.351450000
H       -2.995963000      3.529702000     -0.090036000
H       -0.661799000      2.856204000      0.982249000
H       -5.069983000     -1.419934000      1.651983000
H        5.705766000     -0.801272000     -1.448501000
O       -1.066965000      4.351411000     -0.193564000
H       -0.960311000      5.254833000      0.124516000
H       -0.703117000      4.364418000     -1.085273000
H       -4.207331000      3.105772000      0.761724000
H        0.676267000      0.283509000     -2.770943000
H        1.337204000     -1.352352000     -2.952643000

52
TS415-17
Ni      -0.583234000      0.644060000      0.126988000
O       -1.257110000      1.898722000     -1.001673000
O       -1.098725000      1.860163000      1.778681000
N       -0.234135000     -0.745459000     -1.462832000
O        1.218173000      1.522536000     -0.284687000
C        1.888223000     -2.677007000      2.453905000
C        1.465099000     -1.552009000      3.157815000
C        0.674092000     -0.619382000      2.505739000
N        0.302906000     -0.774307000      1.223271000
C        0.676492000     -1.878194000      0.542176000
C        1.485039000     -2.843473000      1.134048000
H        2.517933000     -3.420798000      2.931529000
H        1.744895000     -1.390652000      4.192421000
H        0.314907000      0.271962000      3.008218000
C        0.093630000     -2.045809000     -0.828898000
H        1.778229000     -3.719823000      0.564433000
C       -4.825263000     -1.470194000     -0.324705000
C       -3.866454000     -1.481168000     -1.334674000
C       -2.644066000     -0.858890000     -1.113190000
N       -2.384042000     -0.266779000      0.071220000
C       -3.292922000     -0.257681000      1.056194000
C       -4.535569000     -0.854125000      0.889478000
H       -5.788208000     -1.944928000     -0.483335000
H       -4.060375000     -1.962828000     -2.287982000
C       -1.548182000     -0.778105000     -2.140776000
H       -3.000466000      0.242856000      1.974389000
H       -1.521443000      2.608605000      1.278590000
H       -1.611951000     -1.613516000     -2.850667000
H       -1.645384000      0.151310000     -2.713062000
H       -0.833918000     -2.623791000     -0.733579000
H        0.760614000     -2.633862000     -1.471458000
C        4.475665000     -0.798048000     -1.263473000
C        3.269137000     -0.933866000     -1.960572000
C        2.164178000     -0.164553000     -1.622478000
C        2.294779000      0.762837000     -0.559635000
C        3.489579000      0.880487000      0.165690000
C        4.581200000      0.109914000     -0.203299000
H        3.199603000     -1.637858000     -2.786247000
C        0.857517000     -0.262421000     -2.350530000
H        3.552423000      1.585634000      0.989903000
H        5.519118000      0.211026000      0.332422000
O       -1.371524000      3.733552000      0.027616000
H        0.215687000      3.969608000      0.317028000
H       -0.389622000      2.297547000      2.268054000
H       -5.254681000     -0.832493000      1.700208000
H        5.331917000     -1.401127000     -1.546602000
O        1.113553000      3.713584000      0.689531000
H        1.743320000      4.419143000      0.500772000
H        1.331930000      2.536167000      0.179679000
H       -1.910908000      4.072694000     -0.699706000
H        0.544335000      0.721713000     -2.719176000
H        0.951523000     -0.932803000     -3.215769000

52
174
Ni      -0.634766000      0.747279000      0.074657000
O       -1.423504000      1.932675000     -1.348771000
O       -0.808354000      2.260979000      1.525022000
N       -0.421014000     -0.854485000     -1.285087000
O        1.295984000      1.499838000     -0.538973000
C        2.108171000     -2.292574000      2.594787000
C        1.800154000     -1.063977000      3.175700000
C        0.930875000     -0.215178000      2.508299000
N        0.366375000     -0.544420000      1.334527000
C        0.649595000     -1.737181000      0.776018000
C        1.526213000     -2.633170000      1.379435000
H        2.793403000     -2.977103000      3.084340000
H        2.225997000     -0.767691000      4.127467000
H        0.653281000      0.755869000      2.910090000
C       -0.094772000     -2.065217000     -0.486145000
H        1.746068000     -3.581567000      0.898979000
C       -4.976632000     -1.388974000      0.083373000
C       -4.050544000     -1.528780000     -0.946389000
C       -2.824641000     -0.881724000     -0.844548000
N       -2.514416000     -0.129013000      0.233312000
C       -3.397879000     -0.014902000      1.236396000
C       -4.643492000     -0.625295000      1.198578000
H       -5.940963000     -1.882876000      0.022107000
H       -4.272094000     -2.134960000     -1.819194000
C       -1.760525000     -0.969074000     -1.904824000
H       -3.079159000      0.574840000      2.092068000
H       -1.626845000      2.770221000      1.513413000
H       -1.856186000     -1.899467000     -2.481098000
H       -1.864873000     -0.142042000     -2.617497000
H       -1.039352000     -2.549082000     -0.209526000
H        0.462022000     -2.788727000     -1.094913000
C        4.255751000     -1.291511000     -1.385658000
C        2.992908000     -1.389123000     -1.967285000
C        1.993598000     -0.456405000     -1.688333000
C        2.301527000      0.585363000     -0.803461000
C        3.550707000      0.691193000     -0.202576000
C        4.531184000     -0.250045000     -0.502681000
H        2.778072000     -2.195948000     -2.664373000
C        0.631975000     -0.559649000     -2.302329000
H        3.758999000      1.509312000      0.482670000
H        5.512283000     -0.163938000     -0.047597000
O       -0.914001000      3.180840000     -1.330128000
H        1.603411000      4.512541000      0.709810000
H       -0.081446000      2.916579000      1.492306000
H       -5.329984000     -0.508418000      2.029141000
H        5.022220000     -2.019613000     -1.626953000
O        1.567583000      3.653747000      1.149522000
H        2.161875000      3.740207000      1.905127000
H        1.630111000      2.244864000      0.005330000
H       -1.351245000      3.620255000     -2.088617000
H        0.338803000      0.378459000     -2.787887000
H        0.625735000     -1.347388000     -3.068376000

49
192
Ni      -0.573312000      0.239261000     -0.789587000
O       -1.270706000     -0.810523000     -2.507528000
O       -0.861228000      1.774447000     -1.584934000
N       -0.416966000     -1.494491000      0.264499000
O        1.226642000     -0.013548000     -1.688687000
C        1.868768000      1.848716000      2.923575000
C        1.586608000      2.735332000      1.889280000
C        0.812096000      2.302344000      0.819723000
N        0.328723000      1.051967000      0.789694000
C        0.569072000      0.183500000      1.794895000
C        1.355170000      0.554382000      2.877896000
H        2.482072000      2.160417000      3.763127000
H        1.967730000      3.750034000      1.893706000
H        0.591077000      2.910939000     -0.050823000
C       -0.145997000     -1.125664000      1.690891000
H        1.543688000     -0.154398000      3.678216000
C       -4.994229000     -0.278155000      0.894634000
C       -4.091022000     -1.337259000      0.814863000
C       -2.819609000     -1.095827000      0.312279000
N       -2.458279000      0.145602000     -0.081716000
C       -3.312779000      1.174227000      0.003974000
C       -4.602476000      0.994109000      0.487051000
H       -5.994556000     -0.446182000      1.280515000
H       -4.368468000     -2.335755000      1.137345000
C       -1.756648000     -2.139132000      0.133068000
H       -2.930211000      2.135006000     -0.331866000
H       -0.542801000     -0.754063000     -3.143807000
H       -1.859122000     -2.960761000      0.852894000
H       -1.815376000     -2.568768000     -0.872360000
H       -1.113703000     -1.035971000      2.198668000
H        0.399861000     -1.934262000      2.191178000
C        4.344949000     -1.640356000      0.368827000
C        3.081709000     -2.268081000      0.415451000
C        2.006783000     -1.724000000     -0.251892000
C        2.200208000     -0.511042000     -1.017933000
C        3.483909000      0.126729000     -1.026783000
C        4.536379000     -0.444267000     -0.349205000
H        2.968546000     -3.194945000      0.972515000
C        0.658233000     -2.370788000     -0.289551000
H        3.581318000      1.055184000     -1.581888000
H        5.515039000      0.023877000     -0.361661000
O        1.358542000      2.780635000     -2.145204000
H        0.986972000      3.473928000     -2.703016000
H        1.203463000      1.961056000     -2.628423000
H       -5.280024000      1.838440000      0.540632000
H       -1.987730000     -0.300394000     -2.911692000
H        5.180179000     -2.088399000      0.898947000
H        0.368632000     -2.595278000     -1.322930000
H        0.669042000     -3.317268000      0.266382000

49
194
Ni      -0.600755000      0.445911000     -0.807476000
O       -1.311749000     -0.510944000     -2.602775000
O       -0.899850000      2.115814000     -1.407082000
N       -0.424938000     -1.509368000      0.090645000
O        1.225728000      0.178404000     -1.735631000
C        2.033854000      1.367414000      3.128354000
C        1.764964000      2.415162000      2.252356000
C        0.943598000      2.179350000      1.158539000
N        0.392080000      0.973348000      0.938991000
C        0.628545000     -0.042474000      1.791840000
C        1.460673000      0.121364000      2.894043000
H        2.680928000      1.518273000      3.986625000
H        2.188815000      3.401433000      2.402479000
H        0.733033000      2.943148000      0.417337000
C       -0.128596000     -1.311641000      1.532543000
H        1.642000000     -0.714818000      3.562594000
C       -5.010517000     -0.448729000      0.961675000
C       -4.077872000     -1.455893000      0.727283000
C       -2.826519000     -1.115032000      0.227894000
N       -2.502291000      0.172413000     -0.022357000
C       -3.394877000      1.148092000      0.214583000
C       -4.664067000      0.874753000      0.704436000
H       -5.993823000     -0.695001000      1.349287000
H       -4.313960000     -2.495828000      0.930194000
C       -1.760150000     -2.125502000     -0.087903000
H       -3.067710000      2.160823000     -0.003292000
H       -0.655427000     -0.444452000     -3.309089000
H       -1.872246000     -3.025604000      0.531431000
H       -1.839785000     -2.440257000     -1.133952000
H       -1.085197000     -1.249771000      2.065451000
H        0.399550000     -2.181163000      1.945135000
C        4.317880000     -1.697180000      0.151028000
C        3.051376000     -2.315287000      0.111809000
C        1.982479000     -1.690218000     -0.492393000
C        2.188230000     -0.394760000     -1.109844000
C        3.476275000      0.231494000     -1.023000000
C        4.520568000     -0.421600000     -0.413364000
H        2.925097000     -3.299119000      0.557109000
C        0.627478000     -2.317388000     -0.584474000
H        3.595835000      1.216457000     -1.464839000
H        5.501828000      0.038462000     -0.363412000
O        1.239141000      2.970626000     -1.844295000
H        0.908478000      3.596716000     -2.500878000
H        1.373359000      2.129423000     -2.306524000
H       -5.360665000      1.686452000      0.879781000
H       -2.139002000     -0.182311000     -2.978597000
H        5.146673000     -2.210796000      0.629333000
H        0.321518000     -2.405252000     -1.633905000
H        0.651802000     -3.329819000     -0.158049000

49
TS219-20
Ni      -0.597266000      0.257360000     -0.800098000
O       -1.307525000     -0.881559000     -2.503574000
O       -0.893077000      1.858828000     -1.664547000
N       -0.338258000     -1.509578000      0.270685000
O        1.222941000      0.091619000     -1.714294000
C        1.997593000      1.835284000      2.904342000
C        1.606606000      2.762633000      1.941501000
C        0.771871000      2.345307000      0.913413000
N        0.326701000      1.081962000      0.841641000
C        0.674365000      0.183753000      1.781947000
C        1.526155000      0.527720000      2.826129000
H        2.658904000      2.128540000      3.713510000
H        1.945387000      3.791680000      1.978809000
H        0.436817000      3.007532000      0.120261000
C       -0.001096000     -1.154054000      1.677848000
H        1.799729000     -0.212833000      3.571598000
C       -4.919628000     -0.397883000      1.081991000
C       -3.980569000     -1.420633000      0.967274000
C       -2.745457000     -1.142108000      0.396256000
N       -2.447289000      0.105854000     -0.035046000
C       -3.340497000      1.100905000      0.090313000
C       -4.595668000      0.881905000      0.640622000
H       -5.891327000     -0.597844000      1.521903000
H       -4.200715000     -2.423986000      1.317896000
C       -1.667540000     -2.169184000      0.190584000
H       -3.019238000      2.075781000     -0.265895000
H       -0.647804000     -0.856465000     -3.208727000
H       -1.750518000     -2.989326000      0.915316000
H       -1.755158000     -2.605264000     -0.810297000
H       -0.940548000     -1.103364000      2.241445000
H        0.598677000     -1.946009000      2.143286000
C        4.398704000     -1.547066000      0.275338000
C        3.153997000     -2.204066000      0.289682000
C        2.059650000     -1.661215000     -0.352546000
C        2.217325000     -0.408684000     -1.054839000
C        3.476802000      0.264423000     -1.017911000
C        4.551524000     -0.310431000     -0.378539000
H        3.059603000     -3.155217000      0.807820000
C        0.725054000     -2.339827000     -0.364610000
H        3.566036000      1.217143000     -1.532429000
H        5.516046000      0.186156000     -0.374405000
O        0.576980000      2.638593000     -2.349491000
H        0.228890000      2.849480000     -3.231309000
H        1.054967000      1.774950000     -2.408285000
H       -5.298831000      1.702800000      0.721144000
H       -2.108179000     -0.504707000     -2.892013000
H        5.246702000     -1.997371000      0.782215000
H        0.393312000     -2.525767000     -1.393123000
H        0.792935000     -3.310166000      0.145567000

49
TS419-20
Ni      -0.629255000      0.121796000     -0.845382000
O       -1.404442000     -1.315489000     -2.290698000
O       -0.786828000      1.451578000     -2.070506000
N       -0.404766000     -1.391759000      0.541952000
O        1.160436000     -0.397637000     -1.787749000
C        2.095452000      2.293574000      2.476222000
C        1.782672000      3.013653000      1.326363000
C        0.939348000      2.439942000      0.385291000
N        0.403720000      1.221502000      0.571527000
C        0.685384000      0.524459000      1.690219000
C        1.543381000      1.029353000      2.659746000
H        2.762771000      2.711264000      3.223343000
H        2.188950000      4.003120000      1.150902000
H        0.693605000      2.933578000     -0.549363000
C       -0.055628000     -0.768543000      1.851524000
H        1.766760000      0.442190000      3.545240000
C       -4.951194000     -0.040970000      1.137385000
C       -4.041432000     -1.093141000      1.218013000
C       -2.799323000     -0.959813000      0.611181000
N       -2.469412000      0.178897000     -0.044417000
C       -3.335209000      1.202663000     -0.114944000
C       -4.593963000      1.124241000      0.464894000
H       -5.927280000     -0.128563000      1.603648000
H       -4.288251000     -2.007252000      1.748633000
C       -1.746191000     -2.029992000      0.604428000
H       -2.997211000      2.082267000     -0.654277000
H       -0.771441000     -1.496444000     -2.998512000
H       -1.828635000     -2.684844000      1.481186000
H       -1.852858000     -2.659198000     -0.285486000
H       -0.993180000     -0.565866000      2.383077000
H        0.507661000     -1.480477000      2.467414000
C        4.296081000     -1.431079000      0.690744000
C        3.059182000     -2.076237000      0.798603000
C        1.998316000     -1.718952000     -0.024533000
C        2.215584000     -0.699396000     -0.975493000
C        3.433924000     -0.022459000     -1.073856000
C        4.476522000     -0.404124000     -0.241133000
H        2.925414000     -2.870349000      1.529001000
C        0.647788000     -2.357341000      0.081434000
H        3.560305000      0.762934000     -1.813530000
H        5.437527000      0.092283000     -0.323112000
O        0.944959000      1.919778000     -2.693052000
H        0.613441000      2.275494000     -3.532789000
H        1.291624000      0.462446000     -2.330454000
H       -5.274832000      1.963868000      0.385172000
H       -2.222503000     -1.057065000     -2.735608000
H        5.116999000     -1.729367000      1.334019000
H        0.302492000     -2.740917000     -0.885133000
H        0.683849000     -3.200742000      0.783420000

49
202
Ni      -0.633612000      0.345300000     -0.740240000
O       -1.345325000     -0.587344000     -2.533819000
O       -1.059972000      2.096131000     -1.331701000
N       -0.289912000     -1.481048000      0.121916000
O        1.195706000      0.249507000     -1.796537000
C        2.195564000      1.624002000      2.885682000
C        1.766423000      2.621987000      2.013535000
C        0.865318000      2.289609000      1.012213000
N        0.388959000      1.041994000      0.883093000
C        0.784924000      0.072456000      1.730591000
C        1.700490000      0.331141000      2.743434000
H        2.910020000      1.850473000      3.670641000
H        2.125246000      3.641069000      2.100535000
H        0.497738000      3.014132000      0.290554000
C        0.101126000     -1.247315000      1.545859000
H        2.015573000     -0.467158000      3.408159000
C       -4.853722000     -0.603935000      1.241385000
C       -3.899538000     -1.588107000      0.989979000
C       -2.699538000     -1.224129000      0.393208000
N       -2.453582000      0.064935000      0.064445000
C       -3.359796000      1.019738000      0.316881000
C       -4.581308000      0.719200000      0.904681000
H       -5.798260000     -0.868399000      1.705849000
H       -4.081105000     -2.624596000      1.255884000
C       -1.599264000     -2.182993000      0.043198000
H       -3.082416000      2.031423000      0.031056000
H       -0.751369000     -0.575205000     -3.295042000
H       -1.605535000     -3.066160000      0.694415000
H       -1.717942000     -2.536874000     -0.986573000
H       -0.817265000     -1.250088000      2.145255000
H        0.718954000     -2.079097000      1.904837000
C        4.413362000     -1.475244000      0.190954000
C        3.186723000     -2.130945000      0.112426000
C        2.104541000     -1.553132000     -0.553113000
C        2.298829000     -0.297318000     -1.139001000
C        3.504055000      0.383947000     -1.057245000
C        4.568972000     -0.219847000     -0.392517000
H        3.065708000     -3.113436000      0.562680000
C        0.771993000     -2.226769000     -0.632386000
H        3.621332000      1.360216000     -1.521164000
H        5.522618000      0.294325000     -0.338093000
O       -0.233256000      2.495733000     -2.371428000
H       -0.847183000      2.641734000     -3.114303000
H        1.401246000      1.132868000     -2.147056000
H       -5.297995000      1.510068000      1.093394000
H       -2.222072000     -0.355551000     -2.864523000
H        5.246580000     -1.944955000      0.701765000
H        0.408807000     -2.306271000     -1.663207000
H        0.838056000     -3.244386000     -0.225232000

49
204
Ni      -0.646893000      0.780411000     -0.310325000
O       -1.381690000      1.163619000     -2.277431000
O       -0.945406000      2.641620000      0.314321000
N       -0.247430000     -1.225290000     -0.829336000
O        1.256311000      1.365722000     -1.255798000
C        2.271402000     -0.563272000      3.261138000
C        1.839548000      0.761161000      3.243315000
C        0.920340000      1.145321000      2.279641000
N        0.421848000      0.281307000      1.378168000
C        0.825025000     -1.005317000      1.400328000
C        1.759168000     -1.456492000      2.326868000
H        2.998314000     -0.895984000      3.995122000
H        2.209272000      1.486077000      3.959305000
H        0.557872000      2.167655000      2.212528000
C        0.149409000     -1.922682000      0.422603000
H        2.075233000     -2.495054000      2.312686000
C       -4.828980000     -1.460848000      0.562116000
C       -3.833672000     -1.989774000     -0.255082000
C       -2.663222000     -1.265692000     -0.449430000
N       -2.473082000     -0.066724000      0.144203000
C       -3.426413000      0.436410000      0.946234000
C       -4.621737000     -0.228918000      1.176757000
H       -5.750789000     -2.009730000      0.725622000
H       -3.959311000     -2.954509000     -0.736524000
C       -1.542575000     -1.738507000     -1.332764000
H       -3.207820000      1.394942000      1.408436000
H       -0.817810000      1.722786000     -2.826748000
H       -1.533870000     -2.834204000     -1.407083000
H       -1.675646000     -1.347878000     -2.347725000
H       -0.763356000     -2.308631000      0.892871000
H        0.778325000     -2.793595000      0.198516000
C        4.456070000     -1.249291000     -0.804112000
C        3.219515000     -1.707007000     -1.256141000
C        2.137739000     -0.839581000     -1.406893000
C        2.344728000      0.510741000     -1.092017000
C        3.563225000      0.986623000     -0.623889000
C        4.624845000      0.098685000     -0.486889000
H        3.090230000     -2.755987000     -1.511771000
C        0.805534000     -1.325136000     -1.883856000
H        3.689893000      2.040027000     -0.384882000
H        5.584972000      0.463173000     -0.137782000
O       -0.987163000      3.559936000     -0.683423000
H       -1.127005000      4.407213000     -0.212368000
H        1.538764000      2.272689000     -1.068808000
H       -5.368004000      0.210100000      1.828794000
H       -2.269711000      1.534356000     -2.354460000
H        5.286702000     -1.939498000     -0.705777000
H        0.442745000     -0.737213000     -2.734882000
H        0.888549000     -2.369022000     -2.216144000

49
212
Ni       0.524647000     -0.452364000      0.610980000
O        1.160850000     -2.313752000      0.547203000
O        0.939382000     -0.288526000      2.399857000
N        0.131192000     -0.474727000     -1.354393000
O       -1.296771000     -1.214812000      1.170572000
C       -2.167400000      3.439601000      0.344995000
C       -1.637108000      3.099421000      1.586469000
C       -0.767960000      2.019652000      1.670699000
N       -0.418274000      1.323447000      0.580797000
C       -0.899227000      1.659323000     -0.633831000
C       -1.792806000      2.712864000     -0.782585000
H       -2.862547000      4.267946000      0.252600000
H       -1.896008000      3.650875000      2.483033000
H       -0.324831000      1.685254000      2.603860000
C       -0.311042000      0.894686000     -1.775025000
H       -2.173026000      2.968019000     -1.766767000
C        4.707465000      0.941438000     -1.282594000
C        3.719869000      0.287230000     -2.018671000
C        2.544510000     -0.076971000     -1.376217000
N        2.346769000      0.204965000     -0.070329000
C        3.285129000      0.841265000      0.641079000
C        4.490178000      1.222972000      0.063031000
H        5.637311000      1.232351000     -1.760534000
H        3.862214000      0.062187000     -3.070975000
C        1.417450000     -0.832077000     -2.022403000
H        3.045779000      1.029214000      1.684456000
H        1.349458000     -0.632923000     -3.099083000
H        1.550710000     -1.914748000     -1.910021000
H        0.576592000      1.430971000     -2.131159000
H       -0.999584000      0.816010000     -2.624131000
C       -4.634095000     -0.856716000     -1.146056000
C       -3.385202000     -1.080186000     -1.761815000
C       -2.238492000     -1.197290000     -1.006326000
C       -2.333005000     -1.089652000      0.436545000
C       -3.614401000     -0.842684000      1.037083000
C       -4.739582000     -0.742383000      0.252827000
H       -3.337671000     -1.180007000     -2.843591000
C       -0.912521000     -1.518234000     -1.614715000
H       -3.655854000     -0.764493000      2.118924000
H       -5.710502000     -0.574111000      0.706885000
O        2.554369000     -2.342490000      2.273462000
H        0.141056000     -0.602252000      2.854950000
H        1.989314000     -1.558282000      2.543300000
H        5.238616000      1.729782000      0.661280000
H       -5.524293000     -0.775439000     -1.762489000
H        2.171816000     -3.123483000      2.700440000
H       -0.511475000     -2.449602000     -1.192500000
H       -1.011920000     -1.645375000     -2.700337000
H        2.083723000     -2.378415000      0.248208000

49
214
Ni       0.500749000     -0.455437000      0.604013000
O        1.004488000     -2.372331000      0.524941000
O        0.944218000     -0.324732000      2.387126000
N        0.104487000     -0.426060000     -1.357586000
O       -1.380150000     -1.037277000      1.199404000
C       -1.914764000      3.649317000      0.346457000
C       -1.404716000      3.273823000      1.586332000
C       -0.616897000      2.133161000      1.667844000
N       -0.320954000      1.410199000      0.579762000
C       -0.788173000      1.775937000     -0.629851000
C       -1.603627000      2.891295000     -0.779690000
H       -2.545881000      4.527421000      0.254463000
H       -1.615648000      3.847237000      2.481688000
H       -0.193031000      1.773113000      2.600658000
C       -0.267744000      0.967267000     -1.773996000
H       -1.973991000      3.168188000     -1.761754000
C        4.748526000      0.747867000     -1.266979000
C        3.727612000      0.160084000     -2.013639000
C        2.536827000     -0.157438000     -1.374791000
N        2.356659000      0.105968000     -0.063023000
C        3.326534000      0.679949000      0.658394000
C        4.548312000      1.012170000      0.084693000
H        5.690885000      1.001375000     -1.741710000
H        3.856598000     -0.050423000     -3.070633000
C        1.372433000     -0.842631000     -2.030375000
H        3.097275000      0.859475000      1.705568000
H        1.314896000     -0.628226000     -3.104647000
H        1.449770000     -1.931837000     -1.929973000
H        0.641795000      1.448059000     -2.153135000
H       -0.975782000      0.922416000     -2.609479000
C       -4.716157000     -0.898173000     -1.139751000
C       -3.451137000     -1.023279000     -1.752958000
C       -2.299047000     -1.098251000     -1.000869000
C       -2.406661000     -1.034623000      0.446848000
C       -3.712669000     -0.945296000      1.047630000
C       -4.837130000     -0.869160000      0.262398000
H       -3.395686000     -1.092858000     -2.836671000
C       -0.981429000     -1.415033000     -1.634121000
H       -3.761640000     -0.921218000      2.131444000
H       -5.818509000     -0.787955000      0.717745000
O        2.400429000     -2.493472000      2.244072000
H        0.127090000     -0.552651000      2.858661000
H        1.891222000     -1.675601000      2.523040000
H        5.322207000      1.469123000      0.690647000
H       -5.605298000     -0.843794000     -1.760633000
H        1.971509000     -3.249823000      2.670832000
H       -0.609380000     -2.377776000     -1.259917000
H       -1.102289000     -1.500145000     -2.721939000
H        1.919145000     -2.502033000      0.223492000

49
TS221-22
Ni       0.507636000     -0.445623000      0.647091000
O        1.139627000     -2.195891000      0.690914000
O        0.858823000     -0.271371000      2.532720000
N        0.111430000     -0.581505000     -1.343048000
O       -1.366518000     -1.164788000      1.218491000
C       -1.981200000      3.501467000      0.211156000
C       -1.457374000      3.183694000      1.461298000
C       -0.649083000      2.062767000      1.585520000
N       -0.351313000      1.301069000      0.520979000
C       -0.824390000      1.612021000     -0.706651000
C       -1.658708000      2.708555000     -0.886433000
H       -2.630142000      4.362859000      0.089606000
H       -1.673033000      3.785175000      2.336838000
H       -0.215345000      1.750468000      2.529825000
C       -0.303223000      0.770953000     -1.824872000
H       -2.035215000      2.941403000     -1.877437000
C        4.711725000      0.778159000     -1.395470000
C        3.702897000      0.088325000     -2.065905000
C        2.529776000     -0.206368000     -1.383350000
N        2.352426000      0.177390000     -0.102451000
C        3.314044000      0.848210000      0.546109000
C        4.517175000      1.164646000     -0.072373000
H        5.640073000      1.014266000     -1.905521000
H        3.826495000     -0.221335000     -3.099059000
C        1.391342000     -0.996459000     -1.973916000
H        3.099427000      1.121884000      1.575578000
H        1.336613000     -0.871810000     -3.062739000
H        1.515851000     -2.067724000     -1.778363000
H        0.583090000      1.263194000     -2.242982000
H       -1.027242000      0.675346000     -2.642152000
C       -4.651475000     -0.792303000     -1.167794000
C       -3.403097000     -1.101651000     -1.747780000
C       -2.274887000     -1.224275000     -0.966442000
C       -2.387721000     -1.032123000      0.466792000
C       -3.666398000     -0.693849000      1.029105000
C       -4.774009000     -0.592844000      0.220231000
H       -3.343118000     -1.265018000     -2.821344000
C       -0.949791000     -1.622562000     -1.532539000
H       -3.723344000     -0.555824000      2.104369000
H       -5.744472000     -0.360046000      0.645928000
O        2.409973000     -2.103876000      2.516333000
H        0.036709000     -0.567746000      2.954551000
H        1.631054000     -1.169082000      2.676226000
H        5.281027000      1.702964000      0.476856000
H       -5.528061000     -0.711084000     -1.803519000
H        2.040085000     -2.917780000      2.896378000
H       -0.569489000     -2.522012000     -1.031521000
H       -1.041842000     -1.834154000     -2.605781000
H        2.090421000     -2.205942000      0.489568000


49
TS421-22
Ni       0.196674000     -0.542149000      0.601113000
O       -0.085942000     -2.377321000      0.429290000
O        0.660687000     -0.773562000      2.454876000
N       -0.320794000     -0.215923000     -1.355679000
O       -1.771263000     -0.285988000      1.199448000
C        1.066717000      4.067667000      0.487556000
C        1.346412000      3.362819000      1.655024000
C        1.055062000      2.007927000      1.707369000
N        0.492338000      1.379618000      0.662513000
C        0.215109000      2.043942000     -0.479501000
C        0.499908000      3.399866000     -0.592926000
H        1.293534000      5.126491000      0.415658000
H        1.792615000      3.845249000      2.516923000
H        1.270281000      1.387416000      2.571493000
C       -0.464804000      1.259237000     -1.553787000
H        0.274187000      3.920683000     -1.518025000
C        4.525992000     -0.517166000     -1.538105000
C        3.320223000     -0.535089000     -2.236612000
C        2.136169000     -0.638378000     -1.517299000
N        2.137543000     -0.706739000     -0.174577000
C        3.291756000     -0.676885000      0.505718000
C        4.514720000     -0.594514000     -0.148180000
H        5.465293000     -0.442030000     -2.076462000
H        3.299601000     -0.481182000     -3.320671000
C        0.788284000     -0.796841000     -2.166301000
H        3.212330000     -0.724043000      1.588436000
H        0.776441000     -0.374370000     -3.177967000
H        0.571947000     -1.867163000     -2.271296000
H       -0.101315000      1.543740000     -2.548151000
H       -1.536448000      1.493796000     -1.539578000
C       -5.210264000     -0.042656000     -0.982753000
C       -4.002102000     -0.353832000     -1.640336000
C       -2.813265000     -0.467462000     -0.949680000
C       -2.824701000     -0.237655000      0.486508000
C       -4.075005000      0.078007000      1.131699000
C       -5.238012000      0.168511000      0.408246000
H       -4.018614000     -0.526569000     -2.713591000
C       -1.587971000     -0.950221000     -1.662000000
H       -4.048425000      0.243292000      2.203841000
H       -6.174701000      0.405208000      0.901531000
O        1.075014000     -3.120874000      2.162407000
H       -0.156647000     -0.613686000      2.950415000
H        0.869773000     -2.007811000      2.460933000
H        5.434599000     -0.586357000      0.425215000
H       -6.126338000      0.030421000     -1.560989000
H        0.354622000     -3.684102000      2.487928000
H       -1.395369000     -1.996043000     -1.390815000
H       -1.759042000     -0.916756000     -2.746678000
H        0.737860000     -2.796411000      0.128842000

49
222
Ni       0.194209000     -0.500539000      0.555795000
O       -0.146272000     -2.291809000      0.341301000
O        0.680721000     -0.787764000      2.550699000
N       -0.353926000     -0.107325000     -1.445246000
O       -1.669812000     -0.213247000      1.179748000
C        1.095574000      4.120137000      0.481815000
C        1.404927000      3.393541000      1.628582000
C        1.111955000      2.038836000      1.661463000
N        0.521345000      1.427855000      0.620620000
C        0.212438000      2.114658000     -0.498423000
C        0.497730000      3.472684000     -0.593713000
H        1.322541000      5.179740000      0.423147000
H        1.874457000      3.859435000      2.487157000
H        1.348366000      1.409524000      2.513159000
C       -0.509398000      1.363362000     -1.575674000
H        0.246689000      4.010727000     -1.502385000
C        4.482428000     -0.700233000     -1.431582000
C        3.310223000     -0.610103000     -2.176848000
C        2.087165000     -0.619914000     -1.515886000
N        2.036869000     -0.702347000     -0.173522000
C        3.158731000     -0.777079000      0.559731000
C        4.407721000     -0.789600000     -0.044031000
H        5.446117000     -0.698884000     -1.930672000
H        3.337491000     -0.542972000     -3.259955000
C        0.769502000     -0.654956000     -2.242498000
H        3.031801000     -0.828836000      1.636551000
H        0.845343000     -0.147296000     -3.211876000
H        0.530779000     -1.703528000     -2.457393000
H       -0.194460000      1.702157000     -2.570607000
H       -1.579945000      1.593428000     -1.500781000
C       -5.223967000     -0.176862000     -0.826607000
C       -4.037582000     -0.395747000     -1.553924000
C       -2.803762000     -0.450226000     -0.937393000
C       -2.751631000     -0.247207000      0.503404000
C       -3.983056000     -0.032985000      1.224369000
C       -5.187024000      0.000548000      0.570348000
H       -4.102430000     -0.544288000     -2.628801000
C       -1.606344000     -0.849403000     -1.744397000
H       -3.904928000      0.111803000      2.296714000
H       -6.106663000      0.166058000      1.121307000
O        1.202903000     -3.241604000      1.959074000
H       -0.130676000     -0.681739000      3.065729000
H        0.878544000     -1.777538000      2.551479000
H        5.298630000     -0.862566000      0.568906000
H       -6.173389000     -0.149391000     -1.352687000
H        0.548005000     -3.913997000      2.213212000
H       -1.381381000     -1.903629000     -1.539491000
H       -1.842363000     -0.759375000     -2.814120000
H        0.685496000     -2.752339000      0.137184000

49
224
Ni       0.205235000     -0.517513000      0.563122000
O       -0.057664000     -2.320791000      0.349106000
O        0.691800000     -0.780462000      2.551967000
N       -0.347733000     -0.158293000     -1.432667000
O       -1.677326000     -0.312473000      1.191457000
C        0.967917000      4.126124000      0.471347000
C        1.273315000      3.417931000      1.630630000
C        1.016624000      2.056135000      1.669840000
N        0.463793000      1.419974000      0.623049000
C        0.160221000      2.088893000     -0.508569000
C        0.410101000      3.453406000     -0.610097000
H        1.167170000      5.191000000      0.407608000
H        1.712381000      3.903660000      2.494315000
H        1.253716000      1.440881000      2.531482000
C       -0.516195000      1.309497000     -1.594869000
H        0.163285000      3.976723000     -1.528480000
C        4.500410000     -0.569231000     -1.448573000
C        3.319236000     -0.546805000     -2.185366000
C        2.104161000     -0.599161000     -1.512348000
N        2.067420000     -0.656707000     -0.168392000
C        3.197132000     -0.666964000      0.555440000
C        4.440984000     -0.635033000     -0.059055000
H        5.459079000     -0.534202000     -1.956038000
H        3.334817000     -0.500290000     -3.269781000
C        0.780977000     -0.710174000     -2.220670000
H        3.081295000     -0.704696000      1.634297000
H        0.827655000     -0.246567000     -3.213598000
H        0.569124000     -1.774365000     -2.379482000
H       -0.171010000      1.632478000     -2.584770000
H       -1.590900000      1.528766000     -1.561366000
C       -5.210734000     -0.171427000     -0.847312000
C       -4.022559000     -0.420122000     -1.563427000
C       -2.797212000     -0.500793000     -0.933906000
C       -2.754217000     -0.297812000      0.505854000
C       -3.984673000     -0.043514000      1.213673000
C       -5.182499000      0.012580000      0.548115000
H       -4.080523000     -0.571269000     -2.638370000
C       -1.594136000     -0.918574000     -1.722540000
H       -3.913801000      0.102739000      2.286410000
H       -6.103146000      0.201906000      1.089623000
O        1.329588000     -3.207560000      1.976361000
H       -0.129467000     -0.714351000      3.058489000
H        0.938590000     -1.759951000      2.557344000
H        5.339503000     -0.656197000      0.546747000
H       -6.154438000     -0.124516000     -1.382237000
H        0.708224000     -3.909439000      2.235381000
H       -1.361041000     -1.965128000     -1.490407000
H       -1.821677000     -0.855301000     -2.795811000
H        0.795925000     -2.745782000      0.157163000

49
TS222-23
Ni      -0.205070000     -0.572753000     -0.540320000
O        0.090936000     -2.425720000     -0.276075000
O       -0.673573000     -1.068837000     -2.519540000
N        0.298270000     -0.038340000      1.438291000
O        1.693834000     -0.370168000     -1.137191000
C       -1.209010000      4.051154000     -0.746655000
C       -1.476511000      3.260961000     -1.861799000
C       -1.145552000      1.915489000     -1.819327000
N       -0.557124000      1.369173000     -0.741956000
C       -0.296585000      2.119353000      0.347138000
C       -0.619344000      3.472535000      0.371672000
H       -1.464748000      5.105801000     -0.744856000
H       -1.943198000      3.671344000     -2.749765000
H       -1.359436000      1.241211000     -2.642591000
C        0.413115000      1.443531000      1.483194000
H       -0.405152000      4.060718000      1.258548000
C       -4.530826000     -0.595104000      1.433741000
C       -3.363705000     -0.467914000      2.182811000
C       -2.136433000     -0.553627000      1.536018000
N       -2.072103000     -0.743440000      0.204575000
C       -3.189733000     -0.855426000     -0.530421000
C       -4.445144000     -0.796762000      0.058552000
H       -5.498973000     -0.535678000      1.920573000
H       -3.400597000     -0.313718000      3.256704000
C       -0.820210000     -0.553251000      2.266265000
H       -3.049624000     -0.993385000     -1.598941000
H       -0.894686000     -0.001865000      3.211769000
H       -0.574809000     -1.589429000      2.531991000
H        0.061284000      1.829924000      2.447896000
H        1.478721000      1.698699000      1.426226000
C        5.159713000      0.168657000      0.952264000
C        3.971786000     -0.098601000      1.661816000
C        2.769995000     -0.303050000      1.015064000
C        2.749671000     -0.217281000     -0.438158000
C        3.979699000      0.062174000     -1.137816000
C        5.154367000      0.244407000     -0.454105000
H        4.011515000     -0.160597000      2.746406000
C        1.569596000     -0.723443000      1.806427000
H        3.927586000      0.121873000     -2.219942000
H        6.074786000      0.451815000     -0.989444000
O       -0.286985000     -3.584772000     -1.802133000
H        0.021071000     -0.768778000     -3.120181000
H       -0.564009000     -2.063016000     -2.477388000
H       -5.332562000     -0.902232000     -0.554860000
H        6.085181000      0.317143000      1.500334000
H        0.632754000     -3.890424000     -1.874652000
H        1.389039000     -1.793956000      1.645571000
H        1.773667000     -0.579690000      2.876701000
H       -0.712174000     -2.827270000      0.091907000

49
TS422-23
Ni      -0.176321000     -0.563502000     -0.534807000
O        0.213670000     -2.391653000     -0.247646000
O       -0.625675000     -1.102910000     -2.502616000
N        0.312830000      0.031023000      1.424201000
O        1.705710000     -0.265713000     -1.134306000
C       -1.463733000      3.989469000     -0.777345000
C       -1.723152000      3.167544000     -1.870933000
C       -1.308492000      1.845050000     -1.823819000
N       -0.646526000      1.353599000     -0.763699000
C       -0.391829000      2.135451000      0.304781000
C       -0.797178000      3.465825000      0.325485000
H       -1.784574000      5.026180000     -0.779424000
H       -2.246523000      3.535408000     -2.745857000
H       -1.510250000      1.146067000     -2.629654000
C        0.407925000      1.515394000      1.410797000
H       -0.586789000      4.079731000      1.195586000
C       -4.497825000     -0.744666000      1.454200000
C       -3.338628000     -0.519274000      2.192118000
C       -2.109039000     -0.569601000      1.545374000
N       -2.035537000     -0.818541000      0.225068000
C       -3.146628000     -1.025278000     -0.499641000
C       -4.402847000     -1.007044000      0.089792000
H       -5.467225000     -0.714105000      1.941224000
H       -3.382945000     -0.316418000      3.257641000
C       -0.796599000     -0.466568000      2.276599000
H       -3.000562000     -1.204597000     -1.561242000
H       -0.898579000      0.146287000      3.180673000
H       -0.517149000     -1.471763000      2.616772000
H        0.123956000      1.931110000      2.385727000
H        1.463076000      1.778141000      1.263581000
C        5.189116000      0.225576000      0.938022000
C        4.000342000     -0.018945000      1.654226000
C        2.793280000     -0.216573000      1.014826000
C        2.768604000     -0.141480000     -0.437902000
C        3.999545000      0.111874000     -1.144703000
C        5.180006000      0.286553000     -0.468189000
H        4.043550000     -0.068281000      2.739311000
C        1.595638000     -0.613797000      1.824482000
H        3.942783000      0.163962000     -2.227031000
H        6.100560000      0.477060000     -1.009448000
O       -0.096881000     -3.584979000     -1.764580000
H        0.042192000     -0.762568000     -3.112132000
H       -0.455375000     -2.088298000     -2.455700000
H       -5.283943000     -1.189379000     -0.514621000
H        6.118047000      0.367756000      1.481878000
H        0.837716000     -3.842797000     -1.832692000
H        1.433898000     -1.693542000      1.721138000
H        1.796134000     -0.411161000      2.886015000
H       -0.571996000     -2.828333000      0.118040000

49
232
Ni      -0.571033000     -0.547975000     -0.603081000
O       -1.319893000     -2.595284000     -0.234331000
O       -0.692077000     -0.930831000     -2.668400000
N       -0.272387000     -0.163865000      1.445662000
O        1.229437000     -1.454005000     -0.800352000
C        2.174784000      3.369234000     -0.804640000
C        1.786000000      2.786901000     -2.008182000
C        0.904050000      1.715881000     -1.974931000
N        0.403378000      1.244336000     -0.821939000
C        0.764715000      1.809243000      0.346095000
C        1.660536000      2.872252000      0.389258000
H        2.872390000      4.200596000     -0.794856000
H        2.164911000      3.146369000     -2.957992000
H        0.582641000      1.201741000     -2.875824000
C        0.082669000      1.274349000      1.575065000
H        1.941022000      3.306906000      1.343935000
C       -4.838077000      1.145639000      0.897288000
C       -3.872762000      0.623828000      1.754965000
C       -2.685378000      0.139002000      1.220377000
N       -2.445404000      0.166958000     -0.111289000
C       -3.368280000      0.694590000     -0.932522000
C       -4.579964000      1.188054000     -0.469878000
H       -5.773277000      1.527384000      1.293931000
H       -4.034959000      0.596700000      2.828009000
C       -1.586221000     -0.452218000      2.062835000
H       -3.111376000      0.725669000     -1.988156000
H       -1.640364000     -0.082856000      3.095890000
H       -1.686872000     -1.543888000      2.116884000
H       -0.847846000      1.836138000      1.721882000
H        0.692635000      1.443545000      2.471688000
C        4.490250000     -0.362067000      1.401888000
C        3.238841000     -0.493107000      2.036064000
C        2.116520000     -0.852805000      1.320639000
C        2.242818000     -1.100857000     -0.103028000
C        3.525785000     -0.943594000     -0.726876000
C        4.625392000     -0.590782000      0.019777000
H        3.165429000     -0.319455000      3.107085000
C        0.789352000     -1.057217000      1.982359000
H        3.591866000     -1.130764000     -1.794231000
H        5.597639000     -0.486630000     -0.450334000
O       -0.872325000     -3.416462000     -1.348147000
H       -0.082938000     -1.677877000     -2.771682000
H       -1.507139000     -1.215021000     -3.098943000
H       -5.298597000      1.601459000     -1.168080000
H        5.359344000     -0.082590000      1.989842000
H       -0.425988000     -4.138398000     -0.875173000
H        0.440093000     -2.083356000      1.811945000
H        0.885898000     -0.912454000      3.067488000
H       -2.282010000     -2.727228000     -0.283569000

49
234
Ni      -0.569275000     -0.540125000     -0.614959000
O       -1.236154000     -2.609086000     -0.254844000
O       -0.703027000     -0.878021000     -2.691294000
N       -0.273699000     -0.157659000      1.431835000
O        1.307978000     -1.289016000     -0.904283000
C        2.107758000      3.441139000     -0.766604000
C        1.711984000      2.880337000     -1.978039000
C        0.832847000      1.806328000     -1.958644000
N        0.337804000      1.311563000     -0.813453000
C        0.708635000      1.855510000      0.361432000
C        1.603187000      2.918978000      0.420605000
H        2.803178000      4.274096000     -0.745716000
H        2.081648000      3.260391000     -2.923484000
H        0.505875000      1.311279000     -2.868319000
C        0.038305000      1.289162000      1.580553000
H        1.891517000      3.333257000      1.381995000
C       -4.885412000      1.013142000      0.944465000
C       -3.891792000      0.518176000      1.785721000
C       -2.699413000      0.070033000      1.230615000
N       -2.480201000      0.106712000     -0.103695000
C       -3.432018000      0.607084000     -0.908734000
C       -4.650364000      1.064484000     -0.426419000
H       -5.824715000      1.367310000      1.356723000
H       -4.036611000      0.483563000      2.861047000
C       -1.572466000     -0.492140000      2.057309000
H       -3.192821000      0.647268000     -1.968235000
H       -1.627883000     -0.132014000      3.093618000
H       -1.639447000     -1.586727000      2.104796000
H       -0.910137000      1.819530000      1.729224000
H        0.638065000      1.463282000      2.483368000
C        4.536189000     -0.416750000      1.436504000
C        3.259707000     -0.491188000      2.028122000
C        2.140926000     -0.801926000      1.283813000
C        2.302073000     -1.054640000     -0.140127000
C        3.623470000     -1.012817000     -0.708703000
C        4.709339000     -0.683378000      0.064463000
H        3.162787000     -0.321515000      3.097885000
C        0.815669000     -1.021851000      1.948942000
H        3.714301000     -1.219969000     -1.770278000
H        5.700079000     -0.631019000     -0.374542000
O       -0.777807000     -3.395506000     -1.389602000
H       -0.011524000     -1.537063000     -2.851588000
H       -1.491523000     -1.238831000     -3.113624000
H       -5.391506000      1.458420000     -1.112252000
H        5.395775000     -0.168417000      2.051722000
H       -0.408977000     -4.173486000     -0.938630000
H        0.490353000     -2.057704000      1.788278000
H        0.922753000     -0.878990000      3.033732000
H       -2.198476000     -2.738542000     -0.311139000

49
242
Ni      -0.153022000     -0.505589000     -0.494286000
O        0.398569000     -2.243878000     -0.189343000
O       -0.678296000     -0.881518000     -2.408279000
N        0.390668000      0.153435000      1.451666000
O        1.673576000     -0.083223000     -1.145746000
C       -1.514965000      4.005594000     -0.772929000
C       -1.862419000      3.134998000     -1.801913000
C       -1.442654000      1.814806000     -1.732128000
N       -0.697036000      1.373368000     -0.706495000
C       -0.347227000      2.203249000      0.297775000
C       -0.752893000      3.533002000      0.290607000
H       -1.837643000      5.041505000     -0.795463000
H       -2.456428000      3.462512000     -2.647235000
H       -1.692732000      1.080599000     -2.492398000
C        0.549857000      1.624214000      1.345063000
H       -0.466010000      4.185776000      1.108876000
C       -4.373900000     -0.984124000      1.566464000
C       -3.241148000     -0.594851000      2.274869000
C       -2.016768000     -0.544276000      1.616535000
N       -1.933419000     -0.857385000      0.311813000
C       -3.017275000     -1.231212000     -0.389306000
C       -4.261667000     -1.313942000      0.217725000
H       -5.336918000     -1.030597000      2.064776000
H       -3.299016000     -0.339499000      3.328490000
C       -0.727770000     -0.244781000      2.342245000
H       -2.850789000     -1.471585000     -1.435465000
H       -0.895125000      0.514920000      3.115337000
H       -0.422018000     -1.152881000      2.876419000
H        0.395942000      2.108605000      2.317814000
H        1.590856000      1.824716000      1.061703000
C        5.268035000     -0.157256000      0.788419000
C        4.088907000     -0.246526000      1.550983000
C        2.837696000     -0.270060000      0.966097000
C        2.763860000     -0.165368000     -0.484912000
C        3.989826000     -0.081889000     -1.241118000
C        5.209236000     -0.076222000     -0.616740000
H        4.170696000     -0.313457000      2.632893000
C        1.650720000     -0.519920000      1.849311000
H        3.893779000     -0.002922000     -2.318851000
H        6.123543000     -0.006140000     -1.196152000
O       -1.037647000     -3.049849000     -2.267542000
H        0.141755000     -0.999749000     -2.918623000
H       -0.325296000     -2.979869000     -1.578657000
H       -5.121687000     -1.627481000     -0.362665000
H        6.229198000     -0.152047000      1.293392000
H       -0.643250000     -3.420074000     -3.070004000
H        1.440352000     -1.595230000      1.839008000
H        1.906826000     -0.243193000      2.882370000
H       -0.229229000     -2.658197000      0.420547000

49
244
Ni      -0.189538000     -0.567326000     -0.496703000
O        0.167972000     -2.352242000     -0.175370000
O       -0.724539000     -0.901493000     -2.412152000
N        0.388797000      0.018638000      1.453640000
O        1.679654000     -0.343695000     -1.161524000
C       -1.169115000      4.041289000     -0.778639000
C       -1.501290000      3.215932000     -1.849418000
C       -1.183426000      1.868151000     -1.778714000
N       -0.547468000      1.354552000     -0.712578000
C       -0.212617000      2.140336000      0.331649000
C       -0.521427000      3.496276000      0.324640000
H       -1.415311000      5.098006000     -0.800406000
H       -2.007128000      3.600020000     -2.727644000
H       -1.433398000      1.166449000     -2.569271000
C        0.569685000      1.491930000      1.430280000
H       -0.248369000      4.112652000      1.175300000
C       -4.449891000     -0.601849000      1.567676000
C       -3.273191000     -0.399596000      2.284240000
C       -2.056407000     -0.482294000      1.617110000
N       -2.017660000     -0.740818000      0.297543000
C       -3.142373000     -0.934155000     -0.409417000
C       -4.385965000     -0.880431000      0.204810000
H       -5.409438000     -0.543652000      2.071433000
H       -3.293681000     -0.189858000      3.349189000
C       -0.729338000     -0.410768000      2.328778000
H       -3.012837000     -1.144503000     -1.467120000
H       -0.799131000      0.230763000      3.215701000
H       -0.486481000     -1.414756000      2.698716000
H        0.326660000      1.932220000      2.405491000
H        1.635112000      1.694299000      1.262106000
C        5.248769000     -0.108754000      0.807273000
C        4.069378000     -0.274508000      1.559512000
C        2.830626000     -0.384241000      0.960304000
C        2.765594000     -0.298951000     -0.491176000
C        3.988370000     -0.122411000     -1.235577000
C        5.199102000     -0.036296000     -0.597654000
H        4.143569000     -0.333567000      2.642428000
C        1.639693000     -0.702613000      1.813134000
H        3.899928000     -0.058480000     -2.315053000
H        6.112766000      0.092622000     -1.167911000
O       -1.342271000     -3.008669000     -2.259232000
H        0.086188000     -1.127988000     -2.900671000
H       -0.625599000     -3.019229000     -1.572708000
H       -5.281863000     -1.050109000     -0.381220000
H        6.202061000     -0.035566000      1.321826000
H       -0.994762000     -3.426714000     -3.060012000
H        1.409977000     -1.769324000      1.708447000
H        1.887300000     -0.511315000      2.866768000
H       -0.517773000     -2.696918000      0.415429000

49
TS224-25
Ni      -0.471527000     -0.367939000     -0.689401000
O       -1.110538000     -2.179798000     -0.985888000
O       -0.952426000      0.098015000     -2.434540000
N       -0.085344000     -0.723497000      1.231622000
O        1.442643000     -0.928800000     -1.397542000
C        1.835403000      3.627276000      0.300703000
C        1.388446000      3.433006000     -1.003843000
C        0.646368000      2.296516000     -1.294148000
N        0.339789000      1.406581000     -0.340328000
C        0.748731000      1.588195000      0.932109000
C        1.514236000      2.693611000      1.282539000
H        2.427582000      4.500902000      0.553618000
H        1.611840000      4.144049000     -1.790804000
H        0.272049000      2.071098000     -2.288788000
C        0.232700000      0.579526000      1.904468000
H        1.839849000      2.824915000      2.309546000
C       -4.741671000      0.374644000      1.432958000
C       -3.710932000     -0.364415000      2.011422000
C       -2.517746000     -0.494213000      1.313417000
N       -2.342435000      0.088181000      0.112003000
C       -3.324589000      0.802307000     -0.448779000
C       -4.548662000      0.966639000      0.188387000
H       -5.686962000      0.488164000      1.953749000
H       -3.833728000     -0.835137000      2.981674000
C       -1.347848000     -1.307970000      1.780405000
H       -3.112555000      1.219841000     -1.428383000
H       -1.283001000     -1.360413000      2.874302000
H       -1.424256000     -2.327981000      1.390902000
H       -0.698042000      0.958027000      2.342979000
H        0.928617000      0.405248000      2.733238000
C        4.743126000     -0.940323000      0.998323000
C        3.479547000     -1.217697000      1.563021000
C        2.342504000     -1.241739000      0.785430000
C        2.464083000     -0.971962000     -0.639220000
C        3.771263000     -0.730318000     -1.194656000
C        4.879373000     -0.704524000     -0.383497000
H        3.415451000     -1.445754000      2.624399000
C        1.032592000     -1.706323000      1.342175000
H        3.833087000     -0.549585000     -2.263028000
H        5.860590000     -0.506379000     -0.801859000
O       -2.688636000     -1.278537000     -2.551161000
H       -0.351287000     -0.373229000     -3.037701000
H       -5.331422000      1.545376000     -0.288205000
H        5.620879000     -0.929809000      1.637511000
H       -2.590486000     -1.538943000     -3.481393000
H        0.689007000     -2.606068000      0.818349000
H        1.151121000     -1.971052000      2.401062000
H       -0.425241000     -2.703333000     -1.423909000
H       -1.944279000     -1.886926000     -1.811370000

49
TS424-25
Ni      -0.471188000     -0.368318000     -0.686564000
O       -1.110547000     -2.187622000     -0.974081000
O       -0.963055000      0.089510000     -2.417676000
N       -0.083784000     -0.715163000      1.236064000
O        1.439091000     -0.930951000     -1.394378000
C        1.839432000      3.630528000      0.285027000
C        1.389300000      3.432004000     -1.017740000
C        0.645784000      2.295085000     -1.302815000
N        0.341243000      1.408601000     -0.345041000
C        0.752831000      1.594423000      0.925967000
C        1.519723000      2.700610000      1.270902000
H        2.432666000      4.504681000      0.533605000
H        1.611060000      4.140358000     -1.807605000
H        0.267944000      2.066550000     -2.295228000
C        0.236643000      0.590581000      1.902948000
H        1.847327000      2.835417000      2.296827000
C       -4.740941000      0.382702000      1.427292000
C       -3.710095000     -0.350390000      2.013343000
C       -2.516356000     -0.485378000      1.317372000
N       -2.341200000      0.086828000      0.111100000
C       -3.323292000      0.794232000     -0.457804000
C       -4.547893000      0.963119000      0.177291000
H       -5.686699000      0.500135000      1.946370000
H       -3.833386000     -0.812666000      2.987584000
C       -1.346184000     -1.295327000      1.790127000
H       -3.110407000      1.200945000     -1.441763000
H       -1.280272000     -1.339224000      2.884335000
H       -1.422959000     -2.318702000      1.409639000
H       -0.693443000      0.971959000      2.340389000
H        0.932810000      0.418638000      2.731997000
C        4.744698000     -0.944330000      0.994484000
C        3.481581000     -1.215686000      1.563091000
C        2.342711000     -1.239234000      0.788127000
C        2.461854000     -0.974920000     -0.637657000
C        3.768461000     -0.739676000     -1.197079000
C        4.878499000     -0.714324000     -0.388556000
H        3.419209000     -1.439584000      2.625452000
C        1.033040000     -1.698946000      1.349278000
H        3.828317000     -0.563239000     -2.266275000
H        5.859349000     -0.520846000     -0.809950000
O       -2.699688000     -1.301678000     -2.541022000
H       -0.354348000     -0.365740000     -3.024935000
H       -5.331199000      1.536110000     -0.305304000
H        5.623927000     -0.934028000      1.631641000
H       -2.594304000     -1.552526000     -3.473117000
H        0.687246000     -2.600838000      0.830496000
H        1.152875000     -1.958923000      2.409204000
H       -0.428145000     -2.712674000     -1.414800000
H       -1.933303000     -1.909266000     -1.783953000

49
252
Ni      -0.499376000     -0.426504000     -0.611500000
O       -1.178959000     -2.403339000     -0.683599000
O       -1.035431000     -0.133466000     -2.350794000
N       -0.090874000     -0.561317000      1.340861000
O        1.291949000     -1.078792000     -1.281828000
C        2.064612000      3.567050000     -0.013921000
C        1.593871000      3.286752000     -1.294418000
C        0.770002000      2.183391000     -1.476392000
N        0.406669000      1.409326000     -0.445961000
C        0.841184000      1.678042000      0.798678000
C        1.687419000      2.751624000      1.050637000
H        2.718956000      4.415967000      0.156548000
H        1.861749000      3.906823000     -2.142239000
H        0.373468000      1.891224000     -2.444885000
C        0.258132000      0.801865000      1.862967000
H        2.031563000      2.952586000      2.060399000
C       -4.697977000      0.661398000      1.291897000
C       -3.709188000     -0.023593000      1.997629000
C       -2.505720000     -0.291846000      1.362372000
N       -2.292130000      0.110305000      0.090878000
C       -3.228382000      0.772035000     -0.596479000
C       -4.456667000      1.066992000     -0.016502000
H       -5.649477000      0.879316000      1.766175000
H       -3.869712000     -0.345371000      3.021491000
C       -1.363138000     -1.052998000      1.958110000
H       -2.975096000      1.030067000     -1.619663000
H       -1.312840000     -0.958022000      3.049542000
H       -1.453885000     -2.115754000      1.711559000
H       -0.671591000      1.258746000      2.221632000
H        0.920805000      0.703260000      2.730643000
C        4.716898000     -0.945237000      0.928003000
C        3.481043000     -1.114248000      1.588266000
C        2.300563000     -1.182977000      0.881268000
C        2.349804000     -1.074255000     -0.567037000
C        3.626680000     -0.945189000     -1.218649000
C        4.780045000     -0.870170000     -0.477506000
H        3.471250000     -1.220616000      2.670227000
C        1.010590000     -1.540780000      1.551853000
H        3.630229000     -0.884952000     -2.302163000
H        5.740311000     -0.753643000     -0.968753000
O       -2.905531000     -1.497062000     -2.356740000
H       -0.416190000     -0.619533000     -2.920257000
H       -5.205994000      1.599270000     -0.590668000
H        5.630097000     -0.892992000      1.513274000
H       -2.823905000     -1.645185000     -3.313377000
H        0.638696000     -2.500070000      1.172209000
H        1.172287000     -1.659256000      2.631201000
H       -0.562415000     -3.011735000     -1.110207000
H       -1.926261000     -2.262082000     -1.352095000

49
254
Ni       0.499172000     -0.424759000      0.614068000
O        1.175057000     -2.401633000      0.693008000
O        1.038431000     -0.123865000      2.344609000
N        0.089959000     -0.567570000     -1.337023000
O       -1.293175000     -1.069513000      1.286537000
C       -2.063418000      3.567544000      0.002191000
C       -1.589244000      3.294196000      1.282906000
C       -0.764732000      2.191850000      1.468598000
N       -0.404258000      1.412633000      0.441278000
C       -0.841737000      1.674585000     -0.803779000
C       -1.688774000      2.746721000     -1.059187000
H       -2.718351000      4.415445000     -0.171053000
H       -1.854885000      3.918849000      2.128070000
H       -0.364888000      1.904618000      2.437254000
C       -0.259941000      0.793573000     -1.864743000
H       -2.035413000      2.942560000     -2.069105000
C        4.695948000      0.658005000     -1.296065000
C        3.707324000     -0.030318000     -1.998795000
C        2.504594000     -0.297539000     -1.361702000
N        2.291708000      0.108787000     -0.091460000
C        3.227587000      0.773874000      0.593056000
C        4.455150000      1.067963000      0.011064000
H        5.646939000      0.875101000     -1.771738000
H        3.867413000     -0.355446000     -3.021665000
C        1.361917000     -1.061528000     -1.953423000
H        2.974241000      1.035391000      1.615340000
H        1.310354000     -0.970913000     -3.045152000
H        1.452950000     -2.123303000     -1.702780000
H        0.669386000      1.248794000     -2.226528000
H       -0.923534000      0.690751000     -2.731202000
C       -4.717829000     -0.950611000     -0.924425000
C       -3.481893000     -1.123376000     -1.583542000
C       -2.301549000     -1.187462000     -0.875891000
C       -2.350969000     -1.069592000      0.571637000
C       -3.627864000     -0.936607000      1.222381000
C       -4.781126000     -0.866642000      0.480597000
H       -3.471937000     -1.236322000     -2.664829000
C       -1.011167000     -1.548540000     -1.543607000
H       -3.631569000     -0.869711000      2.305499000
H       -5.741487000     -0.747226000      0.970971000
O        2.915644000     -1.495720000      2.357088000
H        0.409096000     -0.589902000      2.919303000
H        5.204399000      1.602952000      0.582815000
H       -5.631001000     -0.902271000     -1.510075000
H        2.826877000     -1.632525000      3.314797000
H       -0.638962000     -2.505684000     -1.158783000
H       -1.171854000     -1.672570000     -2.622471000
H        0.557560000     -3.004599000      1.125977000
H        1.924667000     -2.258411000      1.358341000

49
TS225-26
Ni      -0.523725000     -0.541168000     -0.503385000
O       -1.347853000     -2.417170000     -0.216298000
O       -1.049229000     -0.682529000     -2.297040000
N       -0.129379000     -0.289973000      1.462584000
O        1.242965000     -1.464359000     -0.910621000
C        2.162007000      3.351257000     -0.777107000
C        1.688648000      2.810557000     -1.969839000
C        0.828440000      1.722935000     -1.916529000
N        0.434780000      1.201359000     -0.743673000
C        0.865554000      1.730301000      0.420923000
C        1.745564000      2.806045000      0.434384000
H        2.846362000      4.193494000     -0.788932000
H        1.983624000      3.215015000     -2.931321000
H        0.433300000      1.246160000     -2.807816000
C        0.253464000      1.144550000      1.655160000
H        2.084660000      3.216726000      1.380282000
C       -4.728576000      1.008815000      1.191549000
C       -3.740561000      0.449204000      1.998881000
C       -2.545209000      0.053001000      1.413173000
N       -2.329663000      0.213279000      0.091190000
C       -3.269153000      0.763796000     -0.688598000
C       -4.490754000      1.173469000     -0.170542000
H       -5.672977000      1.321274000      1.625322000
H       -3.895200000      0.320106000      3.065382000
C       -1.415434000     -0.599395000      2.153595000
H       -3.014454000      0.868053000     -1.740112000
H       -1.368608000     -0.280210000      3.202396000
H       -1.540474000     -1.686895000      2.138604000
H       -0.662487000      1.701375000      1.885457000
H        0.912425000      1.242722000      2.525862000
C        4.641948000     -0.596586000      1.176159000
C        3.417599000     -0.716415000      1.866513000
C        2.251940000     -1.002209000      1.189399000
C        2.301113000     -1.179102000     -0.248303000
C        3.556162000     -1.034216000     -0.929340000
C        4.702621000     -0.760840000     -0.220307000
H        3.404806000     -0.599667000      2.947545000
C        0.952866000     -1.220312000      1.899748000
H        3.563151000     -1.172029000     -2.006078000
H        5.654927000     -0.669472000     -0.732023000
H       -0.356442000     -1.182020000     -2.763043000
H       -5.235446000      1.612801000     -0.824298000
H        5.548093000     -0.379066000      1.733591000
H        0.578163000     -2.234052000      1.715443000
H        1.091353000     -1.114941000      2.983857000
H       -1.908895000     -2.471994000     -1.048614000
H       -0.678410000     -3.102644000     -0.352933000
O       -2.223447000     -2.247843000     -2.667814000
H       -2.982261000     -1.698637000     -2.923833000

49
TS425-26
Ni      -0.519077000     -0.542265000     -0.491502000
O       -1.271093000     -2.466486000     -0.151555000
O       -1.063851000     -0.734061000     -2.271866000
N       -0.124192000     -0.225535000      1.459889000
O        1.295754000     -1.334412000     -0.963014000
C        2.072821000      3.453412000     -0.812362000
C        1.610428000      2.892508000     -2.000147000
C        0.770873000      1.788850000     -1.935028000
N        0.381295000      1.271523000     -0.760231000
C        0.808953000      1.816672000      0.396092000
C        1.669653000      2.908249000      0.403833000
H        2.739683000      4.309402000     -0.831707000
H        1.896090000      3.296487000     -2.964639000
H        0.385461000      1.297117000     -2.823213000
C        0.212345000      1.223595000      1.634844000
H        2.006788000      3.329298000      1.345926000
C       -4.759574000      0.916675000      1.172919000
C       -3.752493000      0.410656000      1.992109000
C       -2.548574000      0.031683000      1.412764000
N       -2.344246000      0.157273000      0.085206000
C       -3.301800000      0.656142000     -0.706776000
C       -4.532490000      1.046095000     -0.194624000
H       -5.710606000      1.215488000      1.601808000
H       -3.899102000      0.309192000      3.062675000
C       -1.396653000     -0.566239000      2.163655000
H       -3.053614000      0.736597000     -1.761814000
H       -1.357478000     -0.225621000      3.205894000
H       -1.485483000     -1.657532000      2.167918000
H       -0.722594000      1.750875000      1.857790000
H        0.864189000      1.350729000      2.507361000
C        4.692362000     -0.652002000      1.188803000
C        3.449338000     -0.672002000      1.856932000
C        2.277697000     -0.917230000      1.174676000
C        2.343934000     -1.152548000     -0.258865000
C        3.628833000     -1.166691000     -0.908325000
C        4.772714000     -0.908612000     -0.193943000
H        3.426977000     -0.519393000      2.933247000
C        0.983926000     -1.114693000      1.903993000
H        3.645261000     -1.365417000     -1.975137000
H        5.738364000     -0.902995000     -0.688425000
H       -0.357007000     -1.198944000     -2.751401000
H       -5.291826000      1.444558000     -0.857653000
H        5.597721000     -0.455719000      1.755400000
H        0.625818000     -2.142029000      1.764969000
H        1.141143000     -0.973010000      2.981603000
H       -1.827399000     -2.545789000     -0.985236000
H       -0.613135000     -3.166600000     -0.257465000
O       -2.168644000     -2.369248000     -2.602365000
H       -2.956171000     -1.859548000     -2.852802000

49
262
Ni      -0.557142000      0.689305000     -0.356355000
O       -1.322161000      1.092295000     -2.301065000
O       -0.814518000      2.771972000      0.132972000
N       -0.156403000     -1.315795000     -0.808436000
O        1.209777000      1.351557000     -1.094021000
C        2.203659000     -0.545010000      3.364853000
C        1.740584000      0.767495000      3.316791000
C        0.855139000      1.121430000      2.309526000
N        0.420287000      0.238838000      1.395418000
C        0.849895000     -1.037421000      1.447184000
C        1.753819000     -1.458845000      2.417366000
H        2.905868000     -0.853745000      4.132597000
H        2.063163000      1.507789000      4.039816000
H        0.472651000      2.134288000      2.217279000
C        0.228239000     -1.985842000      0.459457000
H        2.088484000     -2.491657000      2.432927000
C       -4.752896000     -1.483293000      0.529196000
C       -3.749265000     -2.039662000     -0.259284000
C       -2.574600000     -1.325091000     -0.461091000
N       -2.385381000     -0.109326000      0.100158000
C       -3.346982000      0.418375000      0.873670000
C       -4.548462000     -0.234370000      1.109018000
H       -5.678959000     -2.023588000      0.696970000
H       -3.873073000     -3.017647000     -0.713736000
C       -1.448586000     -1.826013000     -1.323939000
H       -3.130603000      1.390608000      1.307438000
H       -1.452694000     -2.922374000     -1.384922000
H       -1.566307000     -1.442011000     -2.343362000
H       -0.684101000     -2.394556000      0.910768000
H        0.888085000     -2.840736000      0.263716000
C        4.591677000     -0.937706000     -0.939616000
C        3.372745000     -1.528273000     -1.326484000
C        2.209902000     -0.788434000     -1.379628000
C        2.262485000      0.618758000     -1.032639000
C        3.510264000      1.189018000     -0.616663000
C        4.652387000      0.423482000     -0.587623000
H        3.355644000     -2.581206000     -1.597629000
C        0.915826000     -1.390367000     -1.836111000
H        3.521004000      2.243259000     -0.357563000
H        5.600168000      0.862361000     -0.294132000
H       -0.062698000      3.193987000     -0.325185000
H       -5.302079000      0.226926000      1.736730000
H        5.493046000     -1.542602000     -0.913327000
H        0.535994000     -0.854357000     -2.714759000
H        1.076703000     -2.436120000     -2.132924000
H       -2.123639000      1.632895000     -2.270736000
H       -0.698736000      1.587926000     -2.848048000
O       -1.954903000      3.272008000     -0.617052000
H       -2.278008000      3.971963000     -0.024533000

49
264
Ni      -0.548750000      0.766104000     -0.116745000
O       -1.254107000      1.768699000     -1.861952000
O       -0.836506000      2.589473000      1.005381000
N       -0.157632000     -1.016051000     -1.140098000
O        1.288652000      1.594330000     -0.455429000
C        2.142786000     -1.613928000      3.084729000
C        1.693666000     -0.344841000      3.441312000
C        0.816655000      0.311262000      2.589823000
N        0.373726000     -0.240876000      1.449023000
C        0.795053000     -1.474050000      1.106218000
C        1.689794000     -2.185086000      1.899946000
H        2.837320000     -2.152056000      3.721800000
H        2.018609000      0.132497000      4.358626000
H        0.444760000      1.307229000      2.815204000
C        0.176885000     -2.055372000     -0.133250000
H        2.017348000     -3.174135000      1.594304000
C       -4.801558000     -1.518112000     -0.069820000
C       -3.770563000     -1.817515000     -0.956318000
C       -2.589057000     -1.089094000     -0.887916000
N       -2.417228000     -0.105410000      0.023091000
C       -3.406725000      0.169656000      0.887356000
C       -4.616517000     -0.509736000      0.871651000
H       -5.733282000     -2.073238000     -0.107117000
H       -3.879028000     -2.607118000     -1.693282000
C       -1.434985000     -1.318900000     -1.826771000
H       -3.205421000      0.957879000      1.607384000
H       -1.444811000     -2.343380000     -2.222186000
H       -1.515049000     -0.638952000     -2.682314000
H       -0.758177000     -2.552194000      0.152781000
H        0.819082000     -2.829347000     -0.573449000
C        4.644985000     -0.593039000     -1.246878000
C        3.396997000     -1.062309000     -1.702024000
C        2.235888000     -0.351110000     -1.480442000
C        2.324522000      0.907999000     -0.754499000
C        3.617387000      1.383201000     -0.339037000
C        4.746718000      0.637535000     -0.568783000
H        3.356028000     -1.994334000     -2.260670000
C        0.943932000     -0.790178000     -2.105408000
H        3.653171000      2.333358000      0.184414000
H        5.716218000      0.991626000     -0.234695000
H       -0.069072000      3.142326000      0.766109000
H       -5.390882000     -0.255787000      1.586235000
H        5.538150000     -1.179885000     -1.439206000
H        0.589654000     -0.020449000     -2.803032000
H        1.117502000     -1.701058000     -2.695983000
H       -2.070435000      2.247063000     -1.660156000
H       -0.657547000      2.433038000     -2.229740000
O       -1.940458000      3.318051000      0.402577000
H       -2.307006000      3.779652000      1.175775000

64
27-2
Ni      -0.057943000     -0.168829000     -0.016782000
O        0.879010000     -1.575817000      1.022901000
N       -1.090625000      1.312955000     -1.003861000
O       -1.408774000     -1.656058000     -0.541240000
C       -3.481588000      0.604873000      3.142115000
C       -2.533029000     -0.375214000      3.421596000
C       -1.467211000     -0.543738000      2.548618000
N       -1.323502000      0.232312000      1.463811000
C       -2.228494000      1.194130000      1.185617000
C       -3.330701000      1.397123000      2.007919000
H       -4.333653000      0.749067000      3.798704000
H       -2.618616000     -1.012221000      4.294351000
H       -0.707485000     -1.308029000      2.680960000
C       -1.918235000      2.046614000     -0.005534000
H       -4.052761000      2.169767000      1.763097000
C        2.757573000      3.684266000      0.542351000
C        1.787928000      3.577602000     -0.449672000
C        1.011703000      2.426639000     -0.508899000
N        1.174801000      1.432491000      0.384081000
C        2.094081000      1.533965000      1.351877000
C        2.913002000      2.649424000      1.461016000
H        3.378980000      4.571918000      0.604218000
H        1.636415000      4.369739000     -1.175926000
C       -0.019402000      2.170890000     -1.565710000
H        2.168114000      0.695716000      2.039195000
H        1.871152000     -1.417421000      1.007081000
H       -0.439989000      3.104100000     -1.961456000
H        0.459759000      1.614176000     -2.378495000
H       -1.343535000      2.918253000      0.329718000
H       -2.831006000      2.433953000     -0.474082000
C       -5.319563000     -0.821044000     -1.355278000
C       -4.316103000      0.050092000     -1.822526000
C       -2.985082000     -0.196283000     -1.559617000
C       -2.628606000     -1.374869000     -0.793932000
C       -3.672639000     -2.237841000     -0.314408000
C       -4.988671000     -1.964044000     -0.603758000
H       -6.359788000     -0.606392000     -1.580795000
H       -4.598688000      0.919132000     -2.412233000
C       -1.893163000      0.677787000     -2.085777000
H       -3.376897000     -3.110515000      0.259527000
H       -5.775567000     -2.624212000     -0.254088000
O        1.324008000     -3.234880000     -0.972435000
O        3.474337000     -1.478128000      0.785856000
H        3.522337000     -2.099352000     -1.157587000
H        1.238900000     -2.426130000     -1.510793000
H        0.826325000     -2.376552000      0.431778000
H        0.769384000     -3.898205000     -1.393110000
H        5.295078000     -2.997996000      3.223583000
O        5.051686000     -3.100462000      2.300277000
H        3.648118000      2.704263000      2.255768000
H        4.067991000     -0.746296000      0.534734000
H        5.243062000     -4.017825000      2.089683000
O        3.831645000     -1.794422000     -2.028420000
H        2.774693000     -0.120274000     -2.579711000
H        4.074105000     -2.588076000     -2.513875000
O        4.947067000      0.289403000     -0.706316000
H        4.981897000     -0.456111000     -1.336620000
O        0.803773000     -0.560747000     -1.509980000
H        3.998961000     -2.074474000      1.364149000
O        2.642347000      0.783723000     -2.253634000
H        3.388903000      0.880924000     -1.633602000
H        5.819488000      0.693847000     -0.706915000
H       -1.168835000      0.092630000     -2.666759000
H       -2.310753000      1.462378000     -2.730876000

64
TS-2-27-28
Ni      -0.014799000     -0.148180000      0.022844000
O        0.938618000     -1.468156000      1.247815000
N       -1.095987000      1.254297000     -1.120116000
O       -1.315557000     -1.671636000     -0.374696000
C       -3.542570000      0.937146000      3.042925000
C       -2.592996000      0.002402000      3.446421000
C       -1.500541000     -0.235485000      2.623797000
N       -1.329663000      0.425603000      1.469022000
C       -2.236135000      1.341274000      1.074339000
C       -3.364677000      1.614062000      1.839952000
H       -4.415646000      1.135545000      3.656449000
H       -2.699818000     -0.545328000      4.375680000
H       -0.736695000     -0.972174000      2.855649000
C       -1.910100000      2.079554000     -0.193508000
H       -4.086578000      2.349636000      1.498425000
C        2.755045000      3.793026000      0.128364000
C        1.786313000      3.560610000     -0.844511000
C        1.032312000      2.393584000     -0.781461000
N        1.229255000      1.488264000      0.200232000
C        2.146983000      1.718817000      1.148854000
C        2.935078000      2.861766000      1.147507000
H        3.348823000      4.701272000      0.100638000
H        1.606398000      4.278595000     -1.638670000
C       -0.032340000      2.039355000     -1.781673000
H        2.239554000      0.958474000      1.919971000
H        1.922110000     -1.338491000      1.223068000
H       -0.437470000      2.939466000     -2.263437000
H        0.395850000      1.399549000     -2.561811000
H       -1.324659000      2.969974000      0.066844000
H       -2.820877000      2.440913000     -0.688217000
C       -5.265417000     -1.039740000     -1.200370000
C       -4.301130000     -0.175267000     -1.750235000
C       -2.957193000     -0.348459000     -1.488754000
C       -2.548426000     -1.448861000     -0.639786000
C       -3.552176000     -2.310965000     -0.083597000
C       -4.881985000     -2.107186000     -0.367916000
H       -6.315814000     -0.880304000     -1.424332000
H       -4.621726000      0.633794000     -2.402447000
C       -1.912250000      0.515428000     -2.117642000
H       -3.216903000     -3.122519000      0.554607000
H       -5.638124000     -2.765272000      0.047336000
O        1.250457000     -3.365180000     -0.601985000
O        3.576461000     -1.404213000      0.905385000
H        3.605010000     -2.302871000     -0.807848000
H        1.030481000     -2.633761000     -1.208922000
H        0.860015000     -2.329060000      0.762870000
H        0.650806000     -4.083146000     -0.824403000
H        5.200327000     -2.409457000      3.671878000
O        5.334483000     -2.389789000      2.720671000
H        3.663551000      3.019644000      1.934773000
H        4.050555000     -0.623786000      0.575321000
H        5.910029000     -3.136914000      2.535814000
O        3.854375000     -2.202377000     -1.747923000
H        2.741725000     -1.090112000     -2.436666000
H        3.950959000     -3.092813000     -2.098661000
O        4.539299000      0.363073000     -0.997618000
H        4.858568000     -0.439123000     -1.444639000
O        0.781511000     -0.773201000     -1.527128000
H        4.163006000     -1.812238000      1.583662000
O        2.301295000     -0.197305000     -2.475883000
H        2.839909000      0.287800000     -1.810189000
H        5.207275000      1.038247000     -1.154369000
H       -1.195455000     -0.104161000     -2.672370000
H       -2.380359000      1.224437000     -2.814948000

64
28-2
Ni       0.033066000     -0.172953000     -0.020747000
O        1.110445000     -1.459240000      1.264255000
N       -1.118577000      1.158410000     -1.221738000
O       -1.275420000     -1.703747000     -0.288713000
C       -3.431737000      1.109577000      3.035668000
C       -2.458247000      0.219675000      3.481997000
C       -1.385899000     -0.064407000      2.648262000
N       -1.253551000      0.503839000      1.440066000
C       -2.184221000      1.374414000      1.004804000
C       -3.294771000      1.693095000      1.780339000
H       -4.291055000      1.343493000      3.656061000
H       -2.532735000     -0.257907000      4.452278000
H       -0.606706000     -0.771127000      2.920045000
C       -1.918542000      2.025106000     -0.327745000
H       -4.035978000      2.391397000      1.403204000
C        2.548749000      3.949426000     -0.104948000
C        1.621614000      3.594188000     -1.080812000
C        0.979597000      2.362869000     -0.990538000
N        1.258177000      1.498715000      0.012540000
C        2.136713000      1.850235000      0.963468000
C        2.803976000      3.068313000      0.944549000
H        3.045728000      4.913699000     -0.148471000
H        1.378190000      4.271565000     -1.893450000
C       -0.078341000      1.904642000     -1.955973000
H        2.290794000      1.125387000      1.759942000
H        2.086997000     -1.400616000      1.210483000
H       -0.495096000      2.756526000     -2.511173000
H        0.355392000      1.207541000     -2.683003000
H       -1.352147000      2.948155000     -0.150461000
H       -2.858521000      2.329101000     -0.806742000
C       -5.268823000     -1.069805000     -0.913682000
C       -4.328514000     -0.293380000     -1.610061000
C       -2.972303000     -0.465715000     -1.406299000
C       -2.527168000     -1.471426000     -0.468670000
C       -3.505864000     -2.222827000      0.255609000
C       -4.849271000     -2.033106000      0.019597000
H       -6.328425000     -0.918563000     -1.095159000
H       -4.673973000      0.450458000     -2.324534000
C       -1.951211000      0.340456000     -2.141502000
H       -3.147257000     -2.959529000      0.968100000
H       -5.587383000     -2.623217000      0.553003000
O        1.035625000     -3.444941000     -0.742060000
O        3.882224000     -1.414710000      0.791853000
H        3.711504000     -2.365166000     -0.490488000
H        0.701310000     -2.642330000     -1.225302000
H        0.900414000     -2.337371000      0.893924000
H        0.483117000     -4.192689000     -0.991171000
H        5.613000000     -2.215028000      3.509435000
O        5.755963000     -2.105025000      2.565340000
H        3.490919000      3.325627000      1.743626000
H        4.231599000     -0.591235000      0.400057000
H        6.485177000     -2.693568000      2.350329000
O        3.382880000     -2.718083000     -1.382068000
H        2.970512000     -1.876955000     -1.820561000
H        2.560959000     -3.276631000     -1.174050000
O        4.387652000      0.717157000     -0.935319000
H        5.020999000      0.528731000     -1.638014000
O        0.797322000     -0.959315000     -1.690120000
H        4.542166000     -1.710046000      1.471670000
O        2.164672000     -0.618843000     -2.137767000
H        2.453098000      0.098397000     -1.543373000
H        4.598536000      1.614719000     -0.655805000
H       -1.241811000     -0.318594000     -2.661129000
H       -2.442817000      0.987729000     -2.882016000

64
27-4
Ni      -0.078371000     -0.171032000      0.027378000
O        0.892034000     -1.442121000      1.234239000
N       -1.133735000      1.193567000     -1.117977000
O       -1.515831000     -1.659427000     -0.122007000
C       -3.227187000      1.227844000      3.259492000
C       -2.281956000      0.271097000      3.619075000
C       -1.303351000     -0.080415000      2.700537000
N       -1.239159000      0.499224000      1.492058000
C       -2.142916000      1.433217000      1.130440000
C       -3.160302000      1.812939000      1.998947000
H       -4.012496000      1.513657000      3.951935000
H       -2.304203000     -0.208764000      4.590630000
H       -0.551989000     -0.839914000      2.894757000
C       -1.931347000      2.064805000     -0.210919000
H       -3.882365000      2.562015000      1.689669000
C        2.803485000      3.682390000     -0.023486000
C        1.790953000      3.465477000     -0.952929000
C        1.005272000      2.324815000     -0.835788000
N        1.201788000      1.446783000      0.163554000
C        2.162399000      1.655765000      1.071702000
C        2.992206000      2.766690000      1.008516000
H        3.432414000      4.563748000     -0.098299000
H        1.614049000      4.163039000     -1.765396000
C       -0.067279000      1.952042000     -1.813899000
H        2.260182000      0.907697000      1.853638000
H        1.882261000     -1.306023000      1.163576000
H       -0.485141000      2.834064000     -2.315927000
H        0.379559000      1.288392000     -2.562497000
H       -1.378355000      3.001660000     -0.071544000
H       -2.885004000      2.334568000     -0.680710000
C       -5.358897000     -1.106884000     -1.376804000
C       -4.353861000     -0.244283000     -1.853192000
C       -3.036691000     -0.392863000     -1.468132000
C       -2.700560000     -1.470133000     -0.552144000
C       -3.744291000     -2.353569000     -0.100410000
C       -5.043456000     -2.163673000     -0.500986000
H       -6.385092000     -0.960658000     -1.700030000
H       -4.620292000      0.540211000     -2.557543000
C       -1.955751000      0.431566000     -2.089828000
H       -3.458955000     -3.151854000      0.577141000
H       -5.828279000     -2.824238000     -0.147694000
O        1.233511000     -3.378738000     -0.525299000
O        3.488685000     -1.397277000      0.889619000
H        3.450951000     -2.268931000     -0.923344000
H        1.159105000     -2.660042000     -1.179080000
H        0.803510000     -2.317036000      0.770302000
H        0.676449000     -4.094828000     -0.843226000
H        5.386035000     -2.512158000      3.477071000
O        5.146296000     -2.746931000      2.577212000
H        3.760596000      2.911425000      1.759319000
H        4.061785000     -0.705914000      0.508918000
H        5.346714000     -3.683155000      2.499972000
O        3.701918000     -2.113348000     -1.851331000
H        2.637558000     -0.529420000     -2.611485000
H        3.929641000     -2.975716000     -2.210143000
O        4.882512000      0.137821000     -0.909096000
H        4.889129000     -0.690492000     -1.426495000
O        0.698178000     -0.802385000     -1.422148000
H        4.042884000     -1.894100000      1.531154000
O        2.519966000      0.416116000     -2.429828000
H        3.287778000      0.605378000     -1.859793000
H        5.756696000      0.527929000     -1.000460000
H       -1.239749000     -0.215697000     -2.614870000
H       -2.390208000      1.126395000     -2.821638000

64
TS4-27-28
Ni       0.003616000     -0.152200000      0.049101000
O        0.948691000     -1.442460000      1.312568000
N       -1.067026000      1.237121000     -1.120003000
O       -1.402664000     -1.650210000     -0.176727000
C       -3.563275000      1.023990000      3.009907000
C       -2.610226000      0.113172000      3.457544000
C       -1.496290000     -0.129198000      2.664899000
N       -1.303987000      0.506566000      1.500002000
C       -2.215355000      1.397549000      1.063767000
C       -3.366798000      1.672558000      1.794122000
H       -4.453012000      1.224739000      3.598221000
H       -2.730529000     -0.412252000      4.398013000
H       -0.730801000     -0.852048000      2.932643000
C       -1.868960000      2.100928000     -0.217060000
H       -4.092035000      2.386719000      1.415923000
C        2.812030000      3.795662000      0.010893000
C        1.832214000      3.533175000     -0.942965000
C        1.075579000      2.371268000     -0.830421000
N        1.278196000      1.498374000      0.177783000
C        2.207665000      1.759227000      1.106676000
C        2.999994000      2.898588000      1.058980000
H        3.407707000      4.700844000     -0.053348000
H        1.646141000      4.224419000     -1.759205000
C       -0.001268000      1.992657000     -1.810146000
H        2.304627000      1.026542000      1.903943000
H        1.931913000     -1.328715000      1.266488000
H       -0.403233000      2.881439000     -2.315575000
H        0.413889000      1.328741000     -2.577146000
H       -1.264487000      2.983643000      0.025043000
H       -2.768497000      2.469762000     -0.727067000
C       -5.285649000     -1.033496000     -1.271772000
C       -4.289079000     -0.180585000     -1.780873000
C       -2.959210000     -0.351358000     -1.453215000
C       -2.598778000     -1.446145000     -0.566557000
C       -3.635877000     -2.321800000     -0.085585000
C       -4.948857000     -2.105423000     -0.422869000
H       -6.322525000     -0.868536000     -1.548723000
H       -4.573215000      0.619004000     -2.460995000
C       -1.895059000      0.483875000     -2.091933000
H       -3.334351000     -3.132680000      0.569912000
H       -5.727801000     -2.757644000     -0.042077000
O        1.192188000     -3.413176000     -0.473817000
O        3.588689000     -1.414381000      0.900553000
H        3.594263000     -2.338933000     -0.759980000
H        1.008060000     -2.694862000     -1.107649000
H        0.847179000     -2.321218000      0.867654000
H        0.572632000     -4.118464000     -0.681323000
H        5.231669000     -2.349638000      3.669719000
O        5.376262000     -2.331056000      2.719943000
H        3.736212000      3.081628000      1.833575000
H        4.041271000     -0.631679000      0.547497000
H        5.965348000     -3.069874000      2.544347000
O        3.803204000     -2.295816000     -1.715659000
H        2.695717000     -1.229389000     -2.417264000
H        3.880587000     -3.205340000     -2.019078000
O        4.482091000      0.314720000     -1.087677000
H        4.826545000     -0.490587000     -1.508068000
O        0.789144000     -0.851477000     -1.480902000
H        4.192125000     -1.795778000      1.580270000
O        2.238101000     -0.344011000     -2.501335000
H        2.785006000      0.188235000     -1.878171000
H        5.129626000      1.004165000     -1.267343000
H       -1.190377000     -0.159007000     -2.635621000
H       -2.353617000      1.179002000     -2.809833000

64
28-4
Ni       0.044931000     -0.173111000      0.010923000
O        1.108942000     -1.431886000      1.321408000
N       -1.081445000      1.157881000     -1.198884000
O       -1.384824000     -1.657239000     -0.046841000
C       -3.481841000      1.214062000      2.992681000
C       -2.503841000      0.360577000      3.496234000
C       -1.395335000      0.082306000      2.707537000
N       -1.224827000      0.625268000      1.493286000
C       -2.162845000      1.459164000      1.005994000
C       -3.312201000      1.767714000      1.727450000
H       -4.368804000      1.441897000      3.575307000
H       -2.601660000     -0.092533000      4.476217000
H       -0.613904000     -0.601645000      3.027898000
C       -1.857611000      2.075375000     -0.332832000
H       -4.057995000      2.432932000      1.302244000
C        2.645494000      3.925237000     -0.225393000
C        1.695866000      3.553612000     -1.173434000
C        1.044078000      2.331835000     -1.035741000
N        1.331472000      1.490951000     -0.017187000
C        2.231622000      1.859945000      0.905934000
C        2.911434000      3.069945000      0.842467000
H        3.151454000      4.882530000     -0.304718000
H        1.444538000      4.211042000     -1.999978000
C       -0.035962000      1.859540000     -1.970823000
H        2.393810000      1.156275000      1.719726000
H        2.084590000     -1.384124000      1.250586000
H       -0.446303000      2.698864000     -2.549520000
H        0.376624000      1.131257000     -2.679654000
H       -1.252733000      2.975708000     -0.167659000
H       -2.776773000      2.408133000     -0.833337000
C       -5.306918000     -1.075315000     -1.030749000
C       -4.322732000     -0.280793000     -1.642823000
C       -2.981879000     -0.442628000     -1.351753000
C       -2.597178000     -1.469692000     -0.396569000
C       -3.624597000     -2.287071000      0.190755000
C       -4.947990000     -2.079851000     -0.111932000
H       -6.352149000     -0.918434000     -1.279254000
H       -4.623444000      0.468065000     -2.371924000
C       -1.937176000      0.335541000     -2.086916000
H       -3.308119000     -3.047551000      0.897769000
H       -5.718443000     -2.688363000      0.350083000
O        0.998706000     -3.470097000     -0.627369000
O        3.878424000     -1.441253000      0.790087000
H        3.686323000     -2.412544000     -0.465229000
H        0.703346000     -2.664268000     -1.140282000
H        0.888792000     -2.323844000      0.993973000
H        0.442387000     -4.212531000     -0.883530000
H        5.640604000     -2.181925000      3.504165000
O        5.768334000     -2.111047000      2.554176000
H        3.615567000      3.341808000      1.621512000
H        4.234894000     -0.632679000      0.374033000
H        6.484230000     -2.719229000      2.349473000
O        3.342365000     -2.797226000     -1.339462000
H        2.929667000     -1.973417000     -1.806587000
H        2.519590000     -3.339433000     -1.092336000
O        4.389126000      0.621663000     -1.006061000
H        5.012488000      0.413595000     -1.711951000
O        0.760654000     -1.053493000     -1.653705000
H        4.543669000     -1.729744000      1.467664000
O        2.115232000     -0.710975000     -2.141250000
H        2.424024000     -0.010567000     -1.536531000
H        4.596611000      1.530044000     -0.760844000
H       -1.245666000     -0.348105000     -2.599340000
H       -2.419684000      0.972608000     -2.842700000

46
292
Ni       0.204026000     -0.370959000      0.812200000
O       -0.144898000     -2.112820000      1.195139000
O        0.736503000     -0.014028000      2.524552000
N       -0.252629000     -0.774435000     -1.121838000
O       -1.579683000      0.180975000      1.272958000
C        1.187437000      3.882170000     -1.002584000
C        1.394741000      3.678309000      0.359718000
C        1.077920000      2.442790000      0.906439000
N        0.564282000      1.468348000      0.144445000
C        0.346272000      1.645671000     -1.169984000
C        0.658340000      2.855523000     -1.779718000
H        1.437599000      4.834436000     -1.459211000
H        1.802319000      4.457366000      0.993594000
H        1.223804000      2.185998000      1.952536000
C       -0.320502000      0.509429000     -1.887559000
H        0.483173000      2.989712000     -2.842515000
C        4.519319000     -1.390117000     -0.587444000
C        3.403852000     -1.627909000     -1.386617000
C        2.141623000     -1.334849000     -0.887011000
N        2.017242000     -0.809407000      0.347381000
C        3.069623000     -0.569018000      1.136424000
C        4.351948000     -0.862369000      0.689233000
H        5.512581000     -1.619882000     -0.959550000
H        3.502262000     -2.050549000     -2.381301000
C        0.856820000     -1.674490000     -1.564488000
H        2.849735000     -0.156481000      2.116393000
H        0.250549000     -2.277870000      2.065209000
H        0.942915000     -1.667069000     -2.656461000
H        0.579687000     -2.688361000     -1.255718000
H        0.095914000      0.368624000     -2.891287000
H       -1.381172000      0.754287000     -2.024409000
C       -5.127731000     -0.426926000     -0.641546000
C       -3.953270000     -0.953932000     -1.218213000
C       -2.722204000     -0.813380000     -0.612603000
C       -2.659455000     -0.075944000      0.634685000
C       -3.872884000      0.452282000      1.208539000
C       -5.077386000      0.273934000      0.579203000
H       -4.029272000     -1.502085000     -2.153511000
C       -1.534489000     -1.530046000     -1.172411000
H       -3.781185000      0.994547000      2.143438000
H       -5.986640000      0.673392000      1.015545000
H       -0.071447000      0.084221000      3.051717000
H        5.195872000     -0.671937000      1.342218000
H       -6.077991000     -0.568785000     -1.147442000
H       -1.365666000     -2.445258000     -0.593187000
H       -1.733231000     -1.818766000     -2.213146000

46
294
Ni       0.422114000     -0.260038000      0.892874000
O        0.911783000     -1.794303000      1.783531000
O        1.023802000      0.225123000      2.727844000
N        0.069635000     -1.050681000     -1.005025000
O       -1.487578000     -0.411306000      1.518464000
C       -0.783439000      3.742729000     -1.159075000
C       -0.466002000      3.742251000      0.197925000
C       -0.080931000      2.550982000      0.791395000
N       -0.001557000      1.416141000      0.074803000
C       -0.292035000      1.394182000     -1.241869000
C       -0.698396000      2.559179000     -1.884563000
H       -1.093758000      4.660014000     -1.649050000
H       -0.517702000      4.645611000      0.794578000
H        0.172057000      2.471652000      1.844316000
C       -0.083246000      0.090638000     -1.952328000
H       -0.932826000      2.533901000     -2.944102000
C        4.845115000     -0.491180000     -0.866041000
C        3.775981000     -1.202439000     -1.405352000
C        2.515458000     -1.042613000     -0.843193000
N        2.323359000     -0.199044000      0.185061000
C        3.341101000      0.487861000      0.717742000
C        4.628192000      0.363253000      0.211115000
H        5.840323000     -0.606255000     -1.283267000
H        3.915993000     -1.882931000     -2.239468000
C        1.306159000     -1.828528000     -1.269148000
H        3.105130000      1.126403000      1.563122000
H        0.158544000     -2.095258000      2.320891000
H        1.367643000     -2.122755000     -2.324617000
H        1.248018000     -2.745747000     -0.671564000
H        0.828697000      0.164232000     -2.556937000
H       -0.900870000     -0.107547000     -2.655714000
C       -4.784458000     -0.915754000     -0.832640000
C       -3.535637000     -1.384060000     -1.295668000
C       -2.392572000     -1.254339000     -0.536694000
C       -2.498784000     -0.607888000      0.761234000
C       -3.790340000     -0.170038000      1.226196000
C       -4.903450000     -0.317360000      0.436935000
H       -3.487425000     -1.887391000     -2.258292000
C       -1.122348000     -1.932597000     -0.954366000
H       -3.834362000      0.292465000      2.206891000
H       -5.872161000      0.025008000      0.785120000
H        0.350050000      0.037954000      3.404525000
H        5.438346000      0.927346000      0.658680000
H       -5.663766000     -1.038107000     -1.458039000
H       -0.881308000     -2.729171000     -0.238645000
H       -1.266147000     -2.415060000     -1.931109000

46
302
Ni       0.520310000     -0.180264000      0.910870000
O        1.300892000     -1.544727000      1.922004000
O        0.975252000      0.522468000      2.596022000
N        0.269723000     -1.127549000     -0.839025000
O       -1.306160000     -0.754375000      1.658416000
C       -1.794744000      3.227677000     -1.262433000
C       -1.436787000      3.414853000      0.071041000
C       -0.692615000      2.433188000      0.707881000
N       -0.304299000      1.328613000      0.050080000
C       -0.622023000      1.136961000     -1.248995000
C       -1.384800000      2.077179000     -1.930761000
H       -2.387173000      3.975125000     -1.780350000
H       -1.731178000      4.302744000      0.618670000
H       -0.392810000      2.504429000      1.748906000
C       -0.020588000     -0.080927000     -1.871786000
H       -1.639407000      1.912784000     -2.972937000
C        4.928031000      0.019780000     -0.987085000
C        3.956492000     -0.893644000     -1.392742000
C        2.697183000     -0.823582000     -0.812635000
N        2.404179000      0.117776000      0.103445000
C        3.329435000      0.997143000      0.502689000
C        4.614057000      0.976930000     -0.026708000
H        5.923116000     -0.018627000     -1.418328000
H        4.174717000     -1.652162000     -2.137945000
C        1.581711000     -1.790557000     -1.093842000
H        3.024641000      1.708107000      1.265037000
H        0.602858000     -1.938977000      2.478188000
H        1.616099000     -2.176390000     -2.120361000
H        1.648584000     -2.647255000     -0.413301000
H        0.930381000      0.198155000     -2.340449000
H       -0.655964000     -0.498890000     -2.660830000
C       -4.489440000     -1.049909000     -0.878954000
C       -3.250584000     -1.614315000     -1.247627000
C       -2.160452000     -1.513103000     -0.410292000
C       -2.303226000     -0.822822000      0.851807000
C       -3.560035000     -0.225159000      1.187729000
C       -4.636188000     -0.362008000      0.338861000
H       -3.168160000     -2.146651000     -2.192332000
C       -0.836858000     -2.133670000     -0.722215000
H       -3.639723000      0.290568000      2.139718000
H       -5.599655000      0.060495000      0.604308000
H        0.277036000      0.289646000      3.235686000
H        5.349076000      1.696215000      0.315676000
H       -5.339598000     -1.149680000     -1.546990000
H       -0.533955000     -2.821850000      0.075665000
H       -0.886098000     -2.703297000     -1.659006000

46
304
Ni       0.521149000     -0.293997000      0.856840000
O        1.233820000     -1.901763000      1.759076000
O        1.021416000      0.155851000      2.566317000
N        0.253899000     -0.943904000     -0.978720000
O       -1.382220000     -0.697771000      1.547475000
C       -1.633207000      3.526101000     -0.972713000
C       -1.312875000      3.554049000      0.382538000
C       -0.624198000      2.479663000      0.928049000
N       -0.246319000      1.437137000      0.173378000
C       -0.539601000      1.403083000     -1.141916000
C       -1.246557000      2.435162000     -1.747096000
H       -2.179596000      4.347718000     -1.424592000
H       -1.592762000      4.390451000      1.012685000
H       -0.356423000      2.433413000      1.979417000
C        0.033281000      0.236332000     -1.882398000
H       -1.477896000      2.390344000     -2.806646000
C        4.953714000     -0.026108000     -0.912187000
C        3.952872000     -0.819211000     -1.472292000
C        2.690901000     -0.794290000     -0.896037000
N        2.424467000     -0.008027000      0.164740000
C        3.376434000      0.752541000      0.713191000
C        4.665933000      0.767679000      0.193933000
H        5.951910000     -0.031587000     -1.337825000
H        4.152023000     -1.450979000     -2.331934000
C        1.534401000     -1.646888000     -1.319250000
H        3.087069000      1.334192000      1.583558000
H        0.599832000     -2.280407000      2.393013000
H        1.550565000     -1.891462000     -2.388290000
H        1.543148000     -2.589149000     -0.759205000
H        1.010409000      0.520731000     -2.289679000
H       -0.591801000     -0.066347000     -2.730332000
C       -4.599781000     -1.072388000     -0.927866000
C       -3.319233000     -1.432243000     -1.402582000
C       -2.210531000     -1.340291000     -0.590686000
C       -2.379174000     -0.857643000      0.769824000
C       -3.701289000     -0.538797000      1.242072000
C       -4.781306000     -0.636059000      0.399117000
H       -3.221721000     -1.818928000     -2.414127000
C       -0.889154000     -1.905685000     -1.007972000
H       -3.797838000     -0.201737000      2.269116000
H       -5.775137000     -0.379738000      0.750810000
H        0.273052000     -0.016129000      3.166097000
H        5.424806000      1.387993000      0.656671000
H       -5.455671000     -1.156315000     -1.590877000
H       -0.606636000     -2.728765000     -0.340088000
H       -0.961766000     -2.318405000     -2.022393000

46
TS230-31
Ni       0.567287000     -0.332007000      0.833919000
O        1.446390000     -1.796591000      2.011459000
O        1.114484000     -0.202905000      2.728953000
N        0.279495000     -0.895329000     -1.107289000
O       -1.212400000     -1.026708000      1.472043000
C       -2.020575000      3.355585000     -0.721502000
C       -1.653441000      3.345953000      0.622271000
C       -0.827242000      2.328162000      1.076956000
N       -0.362619000      1.375258000      0.255082000
C       -0.697339000      1.385420000     -1.049699000
C       -1.539893000      2.361526000     -1.569358000
H       -2.675134000      4.130970000     -1.106468000
H       -2.004560000      4.106184000      1.310463000
H       -0.524103000      2.256394000      2.118485000
C       -0.033581000      0.335073000     -1.891632000
H       -1.802483000      2.348816000     -2.622660000
C        4.918195000      0.307422000     -1.037034000
C        3.942730000     -0.491241000     -1.631532000
C        2.703642000     -0.598779000     -1.015822000
N        2.427925000      0.066887000      0.125729000
C        3.360639000      0.837493000      0.700392000
C        4.625699000      0.980773000      0.145187000
H        5.897170000      0.402705000     -1.495465000
H        4.142651000     -1.026950000     -2.554054000
C        1.590584000     -1.479725000     -1.503868000
H        3.076387000      1.330756000      1.625538000
H        0.798701000     -2.338983000      2.501353000
H        1.632625000     -1.640995000     -2.588630000
H        1.662563000     -2.466823000     -1.029533000
H        0.914818000      0.737838000     -2.266543000
H       -0.638562000      0.078175000     -2.769556000
C       -4.499659000     -0.981719000     -0.950340000
C       -3.256291000     -1.388537000     -1.476205000
C       -2.128845000     -1.407477000     -0.683706000
C       -2.239835000     -1.004938000      0.703409000
C       -3.511327000     -0.580191000      1.210587000
C       -4.618791000     -0.583644000      0.394368000
H       -3.197052000     -1.705982000     -2.514445000
C       -0.810973000     -1.910319000     -1.181804000
H       -3.566377000     -0.282513000      2.253023000
H       -5.585267000     -0.278663000      0.781689000
H        0.357441000     -0.440245000      3.298909000
H        5.362420000      1.605383000      0.636879000
H       -5.375124000     -0.980477000     -1.592663000
H       -0.478756000     -2.762754000     -0.575766000
H       -0.904961000     -2.259729000     -2.218590000

46
TS430-31
Ni       0.554083000     -0.388082000      0.804410000
O        1.381070000     -1.974864000      1.889034000
O        1.108096000     -0.416439000      2.708463000
N        0.266765000     -0.771830000     -1.182431000
O       -1.288395000     -0.981993000      1.414378000
C       -1.883139000      3.523835000     -0.513747000
C       -1.544617000      3.397882000      0.831549000
C       -0.763120000      2.319513000      1.221121000
N       -0.310438000      1.415042000      0.339593000
C       -0.625575000      1.535660000     -0.963950000
C       -1.422674000      2.577713000     -1.424888000
H       -2.500480000      4.350599000     -0.850127000
H       -1.881468000      4.117331000      1.568954000
H       -0.482241000      2.162253000      2.259431000
C        0.012510000      0.526632000     -1.872277000
H       -1.667516000      2.651301000     -2.479960000
C        4.948499000      0.235314000     -0.985922000
C        3.946419000     -0.468735000     -1.651585000
C        2.700243000     -0.580798000     -1.050951000
N        2.443472000     -0.008538000      0.143821000
C        3.402391000      0.668735000      0.787762000
C        4.675731000      0.811068000      0.251100000
H        5.932978000      0.332891000     -1.431972000
H        4.131339000     -0.928813000     -2.617034000
C        1.557960000     -1.372873000     -1.618404000
H        3.131498000      1.089237000      1.752127000
H        0.762620000     -2.541499000      2.386995000
H        1.604409000     -1.443936000     -2.712694000
H        1.588802000     -2.398303000     -1.228511000
H        0.982474000      0.918472000     -2.200646000
H       -0.584542000      0.360236000     -2.777367000
C       -4.568719000     -0.968703000     -1.011274000
C       -3.300687000     -1.232019000     -1.571233000
C       -2.168252000     -1.268451000     -0.787061000
C       -2.303234000     -1.024078000      0.640806000
C       -3.614071000     -0.804532000      1.192684000
C       -4.716311000     -0.764456000      0.374981000
H       -3.227356000     -1.438317000     -2.636244000
C       -0.856454000     -1.732020000     -1.344223000
H       -3.684832000     -0.646138000      2.263990000
H       -5.700766000     -0.577683000      0.790854000
H        0.343909000     -0.659988000      3.265207000
H        5.433111000      1.360441000      0.798049000
H       -5.441654000     -0.945783000     -1.656729000
H       -0.548484000     -2.655704000     -0.837290000
H       -0.972290000     -1.974770000     -2.409314000

46
312
Ni       0.573852000     -0.460650000      0.725522000
O        1.361453000     -2.215423000      2.063269000
O        1.116987000     -0.950656000      2.763394000
N        0.263463000     -0.615888000     -1.328055000
O       -1.183094000     -1.259991000      1.203198000
C       -2.078389000      3.429062000     -0.015747000
C       -1.681696000      3.164448000      1.292836000
C       -0.821695000      2.100690000      1.522125000
N       -0.349383000      1.338136000      0.522893000
C       -0.717313000      1.595164000     -0.748368000
C       -1.593081000      2.632943000     -1.048832000
H       -2.759634000      4.246372000     -0.229567000
H       -2.036178000      3.762969000      2.124014000
H       -0.497096000      1.836855000      2.525225000
C       -0.063199000      0.753285000     -1.809048000
H       -1.879615000      2.817918000     -2.079566000
C        4.911185000      0.540616000     -1.052117000
C        3.909327000     -0.089716000     -1.786105000
C        2.693204000     -0.359918000     -1.172272000
N        2.459482000     -0.013965000      0.114298000
C        3.422405000      0.606832000      0.817404000
C        4.664604000      0.895835000      0.271175000
H        5.869875000      0.758677000     -1.511484000
H        4.068571000     -0.371167000     -2.822281000
C        1.566853000     -1.082802000     -1.859850000
H        3.173576000      0.872297000      1.841311000
H        2.281664000     -2.394994000      2.328157000
H        1.622398000     -0.965440000     -2.950001000
H        1.636195000     -2.158840000     -1.655005000
H        0.877952000      1.237620000     -2.096908000
H       -0.681134000      0.707004000     -2.714629000
C       -4.521336000     -0.832878000     -1.107898000
C       -3.279537000     -1.081597000     -1.727371000
C       -2.131604000     -1.232152000     -0.979476000
C       -2.221031000     -1.128574000      0.465419000
C       -3.496508000     -0.867682000      1.070296000
C       -4.621743000     -0.731504000      0.292723000
H       -3.236195000     -1.173485000     -2.809997000
C       -0.823441000     -1.592696000     -1.611803000
H       -3.534005000     -0.798974000      2.152979000
H       -5.587275000     -0.546215000      0.751383000
H        0.356523000     -1.205567000      3.319511000
H        5.417004000      1.393458000      0.872038000
H       -5.410534000     -0.724440000     -1.721723000
H       -0.480286000     -2.559479000     -1.221751000
H       -0.949385000     -1.701950000     -2.697711000

46
314
Ni       0.549143000     -0.497985000      0.704248000
O        1.218722000     -2.384408000      1.826248000
O        1.092646000     -1.214176000      2.700945000
N        0.251377000     -0.505854000     -1.352910000
O       -1.273695000     -1.174751000      1.187315000
C       -1.881862000      3.587242000      0.160194000
C       -1.527245000      3.217914000      1.455504000
C       -0.737226000      2.091538000      1.630603000
N       -0.289105000      1.365259000      0.593887000
C       -0.623854000      1.719197000     -0.662536000
C       -1.429459000      2.825341000     -0.912406000
H       -2.506592000      4.457685000     -0.012374000
H       -1.859394000      3.785905000      2.316791000
H       -0.447518000      1.748428000      2.620388000
C       -0.008686000      0.901161000     -1.762398000
H       -1.689347000      3.087267000     -1.933403000
C        4.942198000      0.440382000     -1.002556000
C        3.916993000     -0.105460000     -1.771600000
C        2.690148000     -0.361511000     -1.173252000
N        2.467364000     -0.083153000      0.131090000
C        3.453717000      0.456043000      0.868111000
C        4.707659000      0.727064000      0.339212000
H        5.909473000      0.646681000     -1.449203000
H        4.066941000     -0.332508000     -2.822430000
C        1.537611000     -0.997823000     -1.903614000
H        3.214262000      0.671549000      1.905876000
H        2.140052000     -2.645904000      2.005905000
H        1.604770000     -0.822601000     -2.985380000
H        1.561311000     -2.085658000     -1.759203000
H        0.955740000      1.352120000     -2.026493000
H       -0.624962000      0.927955000     -2.670097000
C       -4.586506000     -0.804456000     -1.167631000
C       -3.321719000     -0.926675000     -1.778342000
C       -2.174692000     -1.083060000     -1.029239000
C       -2.293218000     -1.108026000      0.421188000
C       -3.601505000     -1.032958000      1.015367000
C       -4.717835000     -0.868836000      0.233121000
H       -3.258878000     -0.929012000     -2.863894000
C       -0.872067000     -1.414043000     -1.694296000
H       -3.658912000     -1.079445000      2.098110000
H       -5.699794000     -0.790349000      0.687545000
H        0.335833000     -1.490099000      3.251900000
H        5.478038000      1.159148000      0.967368000
H       -5.468890000     -0.683320000     -1.788761000
H       -0.559817000     -2.421947000     -1.390603000
H       -1.011869000     -1.437609000     -2.784105000

71
322
Ni       0.351171000      0.155032000     -0.603236000
O       -0.049343000      0.495683000     -2.356559000
O       -0.967161000      1.240141000      0.119237000
N        1.830154000     -1.126651000     -1.225653000
O        1.642931000      1.819426000     -0.575372000
C        2.484169000     -0.628204000      3.541648000
C        1.404134000      0.250332000      3.503271000
C        0.720114000      0.418631000      2.307695000
N        1.063693000     -0.264221000      1.206377000
C        2.101256000     -1.124881000      1.229026000
C        2.841237000     -1.322129000      2.389716000
H        3.048164000     -0.767637000      4.458428000
H        1.103669000      0.812313000      4.380175000
H       -0.112291000      1.106181000      2.182401000
C        2.335897000     -1.879178000     -0.042914000
H        3.679490000     -2.011767000      2.386680000
C       -1.906101000     -4.092464000     -1.298112000
C       -0.679909000     -3.767297000     -1.870551000
C       -0.131813000     -2.519223000     -1.599959000
N       -0.754526000     -1.635789000     -0.798979000
C       -1.954449000     -1.921129000     -0.264864000
C       -2.551288000     -3.163350000     -0.489721000
H       -2.358756000     -5.060775000     -1.486351000
H       -0.156099000     -4.466113000     -2.514885000
C        1.160830000     -2.031786000     -2.188174000
H       -4.230901000      4.442394000     -2.544954000
H        1.822492000     -2.862055000     -2.466585000
H        0.948379000     -1.440537000     -3.085313000
H        1.789489000     -2.828818000      0.009975000
H        3.394522000     -2.134502000     -0.172842000
C        5.621315000      1.318156000      0.186715000
C        4.967488000      0.437064000     -0.694833000
C        3.619707000      0.572269000     -0.956068000
C        2.880071000      1.641960000     -0.317571000
C        3.565424000      2.505572000      0.601685000
C        4.913781000      2.349358000      0.829878000
H        6.684397000      1.197146000      0.371500000
H        5.538608000     -0.348711000     -1.184380000
C        2.889486000     -0.320972000     -1.904273000
H        2.988019000      3.293703000      1.075120000
H        5.436540000      3.018533000      1.505514000
H        2.350763000      0.266357000     -2.658982000
H        3.589884000     -1.001016000     -2.407379000
O       -1.263863000      3.028805000     -1.902722000
H       -3.519210000     -3.378358000     -0.048326000
O       -3.787523000      3.623226000     -2.786015000
H       -0.349181000      1.423423000     -2.417710000
H       -3.961606000      3.521620000     -3.727122000
H       -0.728144000      3.824905000     -1.846718000
H       -1.189988000      1.947634000     -0.538237000
H       -2.138641000      3.306778000     -2.252841000
C       -2.639586000     -0.850334000      0.498075000
C       -3.232733000      0.236913000     -0.243006000
C       -2.734663000     -0.898126000      1.897043000
C       -3.901947000      1.256516000      0.466736000
C       -3.411244000      0.143809000      2.549361000
C       -4.007440000      1.228327000      1.852309000
H       -4.357249000      2.065008000     -0.098924000
H       -3.485585000      0.119666000      3.634516000
C       -3.259293000      0.207890000     -1.733771000
H       -3.734494000      1.104932000     -2.135382000
H       -2.247136000      0.123890000     -2.157728000
H       -3.822757000     -0.662746000     -2.094781000
C       -2.127760000     -2.023251000      2.689019000
H       -1.976425000     -1.734670000      3.732036000
H       -2.774887000     -2.908252000      2.694942000
H       -1.160733000     -2.337394000      2.280484000
C       -4.742607000      2.286896000      2.610290000
H       -5.088131000      3.089433000      1.956565000
H       -5.620002000      1.869514000      3.117623000
H       -4.114993000      2.729201000      3.391445000

71
324
Ni       0.397153000      0.289863000     -0.477765000
O        0.136718000      1.115769000     -2.087583000
O       -0.941704000      1.192196000      0.438315000
N        1.861863000     -0.860197000     -1.351539000
O        1.782762000      1.782856000      0.182004000
C        2.138539000     -1.777799000      3.407630000
C        1.109605000     -0.849529000      3.546088000
C        0.551690000     -0.293800000      2.403935000
N        0.968054000     -0.649457000      1.179910000
C        1.964811000     -1.543344000      1.028427000
C        2.576580000     -2.125361000      2.133931000
H        2.602013000     -2.221346000      4.283058000
H        0.751030000     -0.547188000      4.523374000
H       -0.237032000      0.453694000      2.423233000
C        2.310779000     -1.902149000     -0.383873000
H        3.380392000     -2.841190000      1.993635000
C       -1.923950000     -3.622508000     -2.264382000
C       -0.668660000     -3.201166000     -2.693507000
C       -0.123106000     -2.058329000     -2.120469000
N       -0.772758000     -1.364735000     -1.171176000
C       -1.998114000     -1.741001000     -0.768366000
C       -2.597025000     -2.888053000     -1.294414000
H       -2.377116000     -4.513235000     -2.687740000
H       -0.122786000     -3.745458000     -3.457547000
C        1.198129000     -1.473370000     -2.527259000
H       -4.082306000      5.012582000     -1.608315000
H        1.851537000     -2.222614000     -2.992677000
H        1.025349000     -0.666873000     -3.248325000
H        1.806876000     -2.842299000     -0.639785000
H        3.385867000     -2.087669000     -0.496476000
C        5.829461000      1.298901000      0.345804000
C        5.086701000      0.559834000     -0.595155000
C        3.718355000      0.700803000     -0.699977000
C        3.043325000      1.634326000      0.188458000
C        3.835236000      2.401995000      1.117059000
C        5.194548000      2.223216000      1.196212000
H        6.905348000      1.163470000      0.401298000
H        5.609957000     -0.114294000     -1.269546000
C        2.958077000      0.038284000     -1.803877000
H        3.306240000      3.100575000      1.757384000
H        5.782677000      2.792906000      1.908125000
H        2.458994000      0.794687000     -2.424070000
H        3.649370000     -0.532630000     -2.439136000
O       -1.169423000      3.441994000     -1.085374000
H       -3.586256000     -3.179034000     -0.955662000
O       -3.611968000      4.273818000     -2.006592000
H       -0.209898000      2.013841000     -1.922991000
H       -3.711408000      4.405304000     -2.954744000
H       -0.657673000      4.202490000     -0.796258000
H       -1.151818000      2.039213000     -0.027898000
H       -2.018026000      3.798559000     -1.428692000
C       -2.705818000     -0.858135000      0.189126000
C       -3.228180000      0.394834000     -0.300196000
C       -2.897023000     -1.239882000      1.527530000
C       -3.926846000      1.232728000      0.592029000
C       -3.593764000     -0.363941000      2.370578000
C       -4.123499000      0.875411000      1.921211000
H       -4.332655000      2.167020000      0.213468000
H       -3.740278000     -0.644892000      3.411317000
C       -3.147713000      0.730930000     -1.752013000
H       -3.593675000      1.706905000     -1.952995000
H       -2.108468000      0.736169000     -2.112825000
H       -3.683254000     -0.014926000     -2.353958000
C       -2.365781000     -2.544052000      2.055817000
H       -2.301375000     -2.530146000      3.146533000
H       -3.015533000     -3.384897000      1.786302000
H       -1.369171000     -2.771268000      1.660375000
C       -4.887508000      1.744573000      2.867691000
H       -5.187013000      2.686062000      2.404331000
H       -5.795928000      1.241132000      3.218055000
H       -4.298564000      1.976364000      3.761810000

68
TS232-33
Ni      -0.382171000      0.545592000     -0.715632000
O       -0.207518000      2.043931000     -1.985225000
O        0.812763000     -0.523072000     -1.758322000
N       -1.614119000      1.665954000      0.498723000
O       -1.968479000     -0.093852000     -1.897674000
C       -1.970226000     -2.856032000      2.161677000
C       -1.122532000     -3.221147000      1.118138000
C       -0.573824000     -2.222787000      0.324151000
N       -0.835037000     -0.930082000      0.553091000
C       -1.637535000     -0.558104000      1.569966000
C       -2.230293000     -1.507976000      2.394243000
H       -2.424363000     -3.614496000      2.791501000
H       -0.897096000     -4.261363000      0.911191000
H        0.097292000     -2.423834000     -0.508265000
C       -1.746004000      0.922075000      1.781719000
H       -2.876126000     -1.193268000      3.208089000
C        2.742028000      3.451470000      1.593773000
C        1.379866000      3.697055000      1.470302000
C        0.576910000      2.715557000      0.900452000
N        1.068941000      1.526289000      0.499259000
C        2.385053000      1.251471000      0.671426000
C        3.245257000      2.219680000      1.194325000
H        3.400791000      4.202688000      2.017382000
H        0.943865000      4.635433000      1.797973000
C       -0.890468000      2.946077000      0.670800000
H       -1.328097000      3.527256000      1.494282000
H       -1.023921000      3.521451000     -0.250336000
H       -0.921893000      1.239595000      2.433324000
H       -2.678254000      1.194120000      2.292484000
C       -5.620435000     -0.811823000     -0.215947000
C       -4.926065000      0.369566000      0.109174000
C       -3.684812000      0.627861000     -0.433402000
C       -3.102517000     -0.329632000     -1.349879000
C       -3.815176000     -1.539286000     -1.637774000
C       -5.059460000     -1.759117000     -1.091035000
H       -5.384372000      1.088585000      0.784350000
C       -2.935780000      1.892170000     -0.156596000
H       -3.355539000     -2.244528000     -2.323356000
H       -5.612059000     -2.661310000     -1.331855000
H        0.326969000     -0.818078000     -2.546494000
H        4.296808000      1.980745000      1.314343000
H       -6.600719000     -0.990335000      0.215418000
H       -2.720262000      2.421316000     -1.092024000
H       -3.537821000      2.560997000      0.473404000
H        0.777537000      1.705559000     -2.480582000
H       -0.901120000      1.914131000     -2.646502000
O        1.854325000      1.124849000     -2.813374000
H        1.796465000      0.732275000     -3.697075000
C        2.865317000     -0.117078000      0.376246000
C        3.818722000     -0.346187000     -0.672217000
C        2.422083000     -1.192595000      1.179169000
C        4.181280000     -1.664929000     -0.976991000
C        2.830988000     -2.487858000      0.845129000
C        3.694367000     -2.751091000     -0.249840000
H        4.883544000     -1.838585000     -1.786914000
H        2.506360000     -3.319607000      1.467810000
C        4.488798000      0.777590000     -1.394734000
H        3.873938000      1.673967000     -1.466141000
H        5.424409000      1.048465000     -0.884490000
H        4.766942000      0.479917000     -2.408164000
C        1.655682000     -0.975262000      2.457066000
H        0.992653000     -0.108181000      2.415769000
H        1.058376000     -1.854028000      2.718308000
H        2.351746000     -0.806980000      3.287958000
C        4.113586000     -4.151215000     -0.557379000
H        4.810300000     -4.525006000      0.203852000
H        3.262032000     -4.839700000     -0.556875000
H        4.616308000     -4.224453000     -1.523194000

68
TS432-33
Ni      -0.382092000      0.514569000     -0.704236000
O       -0.268082000      2.022171000     -1.994762000
O        0.852169000     -0.528908000     -1.736131000
N       -1.585833000      1.635464000      0.540829000
O       -2.008274000     -0.277232000     -1.807370000
C       -2.023230000     -2.880301000      2.177017000
C       -1.188874000     -3.257485000      1.127016000
C       -0.611630000     -2.265492000      0.345128000
N       -0.827474000     -0.967630000      0.591087000
C       -1.622421000     -0.587301000      1.609982000
C       -2.244350000     -1.527874000      2.423903000
H       -2.499064000     -3.632455000      2.798292000
H       -0.995515000     -4.301528000      0.907480000
H        0.047043000     -2.478822000     -0.493830000
C       -1.702883000      0.893920000      1.825615000
H       -2.885273000     -1.203703000      3.237980000
C        2.789517000      3.470113000      1.520460000
C        1.421665000      3.695709000      1.432643000
C        0.616309000      2.694191000      0.898227000
N        1.108195000      1.505698000      0.502546000
C        2.433648000      1.254710000      0.638652000
C        3.298229000      2.240584000      1.119554000
H        3.449767000      4.235192000      1.915917000
H        0.982957000      4.633073000      1.759777000
C       -0.858136000      2.913817000      0.700029000
H       -1.280251000      3.494303000      1.532493000
H       -1.010301000      3.490750000     -0.217484000
H       -0.860873000      1.200846000      2.459037000
H       -2.620394000      1.181020000      2.355345000
C       -5.762738000     -0.639367000     -0.250701000
C       -4.964039000      0.458172000      0.127521000
C       -3.695041000      0.628286000     -0.384315000
C       -3.188180000     -0.349079000     -1.336660000
C       -4.042593000     -1.439095000     -1.732706000
C       -5.293971000     -1.582664000     -1.185479000
H       -5.369529000      1.194082000      0.818108000
C       -2.907188000      1.869197000     -0.098711000
H       -3.644332000     -2.144233000     -2.455462000
H       -5.926876000     -2.415402000     -1.473925000
H        0.417976000     -0.834094000     -2.548943000
H        4.356320000      2.018991000      1.211186000
H       -6.757835000     -0.745136000      0.170849000
H       -2.697032000      2.403202000     -1.033228000
H       -3.499414000      2.544214000      0.534986000
H        0.737273000      1.727051000     -2.448937000
H       -0.926391000      1.889018000     -2.688444000
O        1.863344000      1.185331000     -2.731977000
H        1.872762000      0.787990000     -3.614852000
C        2.920309000     -0.111912000      0.350041000
C        3.887885000     -0.339472000     -0.690519000
C        2.466979000     -1.193529000      1.148386000
C        4.250468000     -1.654938000     -0.993049000
C        2.875220000     -2.484187000      0.814247000
C        3.750680000     -2.743810000     -0.273931000
H        4.960503000     -1.830105000     -1.795741000
H        2.546118000     -3.318497000      1.430743000
C        4.559950000      0.785863000     -1.409715000
H        3.923075000      1.661597000     -1.527637000
H        5.466043000      1.094138000     -0.868875000
H        4.888784000      0.471706000     -2.402922000
C        1.701904000     -0.976660000      2.427098000
H        1.027982000     -0.119030000      2.382648000
H        1.117047000     -1.861422000      2.695329000
H        2.399924000     -0.794508000      3.253484000
C        4.171554000     -4.141590000     -0.581526000
H        4.871223000     -4.512224000      0.179346000
H        3.322049000     -4.832593000     -0.574824000
H        4.673062000     -4.215805000     -1.547841000

68
332
Ni       0.389672000     -0.507735000     -0.673133000
O        0.203566000     -1.974000000     -2.085867000
O       -0.710976000      0.619268000     -1.639408000
N        1.551836000     -1.673468000      0.453129000
O        1.917243000      0.189536000     -1.875302000
C        2.147440000      2.733331000      2.308420000
C        1.330383000      3.178380000      1.271266000
C        0.729568000      2.239342000      0.443235000
N        0.908708000      0.927775000      0.639975000
C        1.686324000      0.481361000      1.644512000
C        2.330067000      1.366224000      2.501085000
H        2.640294000      3.445183000      2.962927000
H        1.164993000      4.235770000      1.098087000
H        0.079020000      2.503223000     -0.386600000
C        1.708486000     -1.007858000      1.784024000
H        2.960329000      0.990673000      3.300993000
C       -2.796300000     -3.451858000      1.537475000
C       -1.436841000     -3.709050000      1.401315000
C       -0.631874000     -2.729330000      0.834222000
N       -1.114027000     -1.528964000      0.446617000
C       -2.426985000     -1.242283000      0.631764000
C       -3.289521000     -2.213495000      1.151381000
H       -3.459127000     -4.200210000      1.959825000
H       -1.006540000     -4.654997000      1.713783000
C        0.824699000     -2.965984000      0.573285000
H        1.281601000     -3.581416000      1.359394000
H        0.947519000     -3.495389000     -0.376358000
H        0.860137000     -1.319841000      2.406213000
H        2.620028000     -1.368084000      2.275910000
C        5.662424000      0.698504000     -0.290905000
C        4.911107000     -0.436751000      0.055607000
C        3.645605000     -0.633120000     -0.464512000
C        3.099598000      0.337036000     -1.381080000
C        3.889762000      1.474237000     -1.733442000
C        5.144459000      1.645311000     -1.190237000
H        5.342298000     -1.179036000      0.723560000
C        2.874596000     -1.887171000     -0.215528000
H        3.466089000      2.187679000     -2.432922000
H        5.738174000      2.513090000     -1.458603000
H       -0.132071000      0.930461000     -2.358250000
H       -4.337270000     -1.964548000      1.281397000
H        6.654518000      0.833935000      0.127524000
H        2.650451000     -2.399601000     -1.158195000
H        3.460874000     -2.578935000      0.403519000
H       -0.682873000     -1.678022000     -2.502079000
H        0.870828000     -1.784822000     -2.760162000
O       -1.960739000     -0.874372000     -2.790683000
H       -1.958622000     -0.293860000     -3.567909000
C       -2.916064000      0.123275000      0.354843000
C       -3.903389000      0.348992000     -0.644271000
C       -2.427101000      1.207044000      1.147219000
C       -4.250628000      1.667265000     -0.936392000
C       -2.811205000      2.504539000      0.819833000
C       -3.706591000      2.764346000     -0.234465000
H       -4.976946000      1.855891000     -1.722476000
H       -2.452542000      3.333730000      1.425367000
C       -4.600872000     -0.771690000     -1.360076000
H       -3.974016000     -1.654921000     -1.485462000
H       -5.506006000     -1.071295000     -0.816378000
H       -4.923820000     -0.455551000     -2.354351000
C       -1.659115000      0.961521000      2.416189000
H       -0.978355000      0.109122000      2.349875000
H       -1.084919000      1.843609000      2.713506000
H       -2.355707000      0.745573000      3.236654000
C       -4.134309000      4.156417000     -0.560181000
H       -5.169733000      4.329978000     -0.239078000
H       -3.511468000      4.905879000     -0.068085000
H       -4.118681000      4.341228000     -1.639363000

68
334
Ni       0.387910000     -0.500362000     -0.673595000
O        0.178997000     -1.952622000     -2.096608000
O       -0.706445000      0.635162000     -1.621660000
N        1.549605000     -1.679678000      0.437694000
O        1.912199000      0.195306000     -1.880595000
C        2.171721000      2.708744000      2.326055000
C        1.354574000      3.165812000      1.294185000
C        0.746209000      2.236514000      0.460855000
N        0.918525000      0.922363000      0.647747000
C        1.696791000      0.464318000      1.646631000
C        2.347349000      1.339375000      2.508138000
H        2.670198000      3.413056000      2.984439000
H        1.194793000      4.225360000      1.129093000
H        0.095389000      2.509587000     -0.365655000
C        1.712721000     -1.025859000      1.773948000
H        2.977994000      0.954378000      3.303229000
C       -2.795592000     -3.454209000      1.536338000
C       -1.437566000     -3.713485000      1.390898000
C       -0.634095000     -2.732806000      0.823190000
N       -1.115927000     -1.529818000      0.443918000
C       -2.427530000     -1.242779000      0.635115000
C       -3.289149000     -2.213997000      1.156440000
H       -3.457356000     -4.202812000      1.959906000
H       -1.007397000     -4.661794000      1.696296000
C        0.819853000     -2.971287000      0.550016000
H        1.280672000     -3.596194000      1.326270000
H        0.933924000     -3.490872000     -0.406191000
H        0.864772000     -1.339347000      2.395918000
H        2.624117000     -1.394239000      2.260024000
C        5.659093000      0.693710000     -0.295500000
C        4.908494000     -0.444577000      0.042146000
C        3.642352000     -0.636381000     -0.478323000
C        3.095204000      0.340956000     -1.385777000
C        3.883907000      1.481539000     -1.728599000
C        5.139601000      1.648026000     -1.185627000
H        5.340459000     -1.192528000      0.703270000
C        2.869795000     -1.890976000     -0.237744000
H        3.459388000      2.201008000     -2.421372000
H        5.732690000      2.518271000     -1.447331000
H       -0.126444000      0.949276000     -2.338045000
H       -4.335937000     -1.964342000      1.292545000
H        6.651685000      0.825820000      0.122770000
H        2.640869000     -2.394690000     -1.183955000
H        3.456223000     -2.589477000      0.373529000
H       -0.704608000     -1.640718000     -2.508358000
H        0.846956000     -1.764464000     -2.770611000
O       -1.976843000     -0.824827000     -2.796530000
H       -1.964443000     -0.234098000     -3.565853000
C       -2.916773000      0.123341000      0.361786000
C       -3.904846000      0.349754000     -0.641609000
C       -2.428382000      1.204644000      1.154431000
C       -4.250714000      1.666921000     -0.936541000
C       -2.813517000      2.500340000      0.825554000
C       -3.708654000      2.760918000     -0.233797000
H       -4.976220000      1.855142000     -1.723166000
H       -2.454971000      3.331166000      1.429146000
C       -4.601529000     -0.773011000     -1.352825000
H       -3.968860000     -1.650453000     -1.489971000
H       -5.496914000     -1.083355000     -0.798608000
H       -4.940590000     -0.454840000     -2.340958000
C       -1.655611000      0.959307000      2.421423000
H       -0.972449000      0.109171000      2.351301000
H       -1.081610000      1.842094000      2.717014000
H       -2.348449000      0.741145000      3.244171000
C       -4.136301000      4.154706000     -0.550758000
H       -5.113757000      4.370462000     -0.098223000
H       -3.436097000      4.899231000     -0.165700000
H       -4.258628000      4.307617000     -1.626950000

68
TS233-34
Ni       0.273904000     -0.377569000     -0.710966000
O       -0.112050000     -1.546392000     -2.389606000
O       -0.885378000      1.000240000     -1.475488000
N        1.598752000     -1.757057000      0.130863000
O        1.788829000      0.489135000     -1.828074000
C        2.260398000      2.247717000      2.771502000
C        1.354741000      2.875412000      1.919109000
C        0.697651000      2.110232000      0.965958000
N        0.905606000      0.789544000      0.852671000
C        1.772491000      0.171415000      1.677154000
C        2.472480000      0.877795000      2.650414000
H        2.796701000      2.818908000      3.522602000
H        1.164380000      3.940839000      1.984284000
H       -0.027712000      2.533058000      0.274864000
C        1.852327000     -1.320904000      1.530096000
H        3.166971000      0.358256000      3.303606000
C       -2.590664000     -3.633012000      1.520555000
C       -1.271075000     -3.873237000      1.152688000
C       -0.546115000     -2.848145000      0.559248000
N       -1.074537000     -1.622801000      0.345675000
C       -2.350334000     -1.376751000      0.715522000
C       -3.132203000     -2.372899000      1.301022000
H       -3.185205000     -4.416099000      1.980102000
H       -0.808023000     -4.840814000      1.317742000
C        0.864556000     -3.042523000      0.086557000
H        1.379644000     -3.815232000      0.673516000
H        0.854076000     -3.374837000     -0.957434000
H        1.077722000     -1.771032000      2.163437000
H        2.814404000     -1.708078000      1.889782000
C        5.592281000      0.794730000     -0.364325000
C        4.898379000     -0.424318000     -0.246171000
C        3.608713000     -0.550575000     -0.718812000
C        2.974431000      0.587731000     -1.348939000
C        3.693771000      1.824196000     -1.433822000
C        4.983245000      1.913502000     -0.960916000
H        5.393317000     -1.277106000      0.212714000
C        2.860529000     -1.843866000     -0.655500000
H        3.197036000      2.665838000     -1.906770000
H        5.534902000      2.843880000     -1.046554000
H       -0.233785000      1.535076000     -1.963438000
H       -4.155452000     -2.143808000      1.580674000
H        6.609135000      0.869008000      0.008948000
H        2.573432000     -2.166614000     -1.663525000
H        3.501155000     -2.629628000     -0.231229000
H       -0.831117000     -0.968178000     -2.796685000
H        0.625851000     -1.456727000     -3.006191000
O       -1.812377000      0.294479000     -3.098585000
H       -1.468266000      0.950664000     -3.725659000
C       -2.883290000     -0.017378000      0.458003000
C       -3.692369000      0.205393000     -0.662738000
C       -2.554513000      1.052804000      1.341573000
C       -4.098870000      1.529089000     -0.935029000
C       -2.985766000      2.358194000      1.032894000
C       -3.751974000      2.621471000     -0.099407000
H       -4.693783000      1.715805000     -1.825857000
H       -2.741287000      3.167086000      1.716814000
C       -4.124401000     -0.911945000     -1.564264000
H       -3.324912000     -1.640576000     -1.729505000
H       -4.976380000     -1.456561000     -1.138163000
H       -4.431927000     -0.533108000     -2.539570000
C       -1.856618000      0.783223000      2.637096000
H       -1.078187000      0.018774000      2.543109000
H       -1.413733000      1.689842000      3.056718000
H       -2.572409000      0.405356000      3.380874000
C       -4.235759000      3.997238000     -0.426385000
H       -5.328867000      4.054659000     -0.362619000
H       -3.826189000      4.746909000      0.252956000
H       -3.973992000      4.281364000     -1.451466000

68
TS433-34
Ni       0.254672000     -0.321232000     -0.702061000
O       -0.115673000     -1.377364000     -2.458718000
O       -0.925544000      1.103785000     -1.378528000
N        1.580361000     -1.748085000      0.081416000
O        1.803906000      0.735453000     -1.647853000
C        2.291463000      2.106576000      2.911213000
C        1.358318000      2.776071000      2.122968000
C        0.668965000      2.059047000      1.154818000
N        0.866160000      0.745377000      0.967653000
C        1.758911000      0.088578000      1.732443000
C        2.495336000      0.744283000      2.714368000
H        2.854466000      2.639203000      3.671037000
H        1.171133000      3.836481000      2.249607000
H       -0.076874000      2.518092000      0.509597000
C        1.832979000     -1.392915000      1.502797000
H        3.211963000      0.192433000      3.315158000
C       -2.594318000     -3.696755000      1.402070000
C       -1.275549000     -3.916174000      1.017596000
C       -0.562481000     -2.866286000      0.453365000
N       -1.100786000     -1.640721000      0.280543000
C       -2.376766000     -1.417623000      0.661084000
C       -3.147974000     -2.435284000      1.223289000
H       -3.179625000     -4.498050000      1.841710000
H       -0.805670000     -4.885829000      1.147617000
C        0.847959000     -3.030319000     -0.033766000
H        1.366546000     -3.834403000      0.506461000
H        0.833709000     -3.302973000     -1.095005000
H        1.053865000     -1.874340000      2.106780000
H        2.792200000     -1.805470000      1.842300000
C        5.696974000      0.699979000     -0.422616000
C        4.926717000     -0.473011000     -0.300292000
C        3.611466000     -0.511110000     -0.713292000
C        3.025236000      0.689509000     -1.289209000
C        3.847950000      1.862357000     -1.433855000
C        5.148725000      1.864711000     -0.994134000
H        5.388083000     -1.368519000      0.109456000
C        2.837422000     -1.793315000     -0.704586000
H        3.388966000      2.739487000     -1.878970000
H        5.758985000      2.756704000     -1.089440000
H       -0.288622000      1.720431000     -1.779628000
H       -4.171534000     -2.223575000      1.515335000
H        6.729761000      0.697515000     -0.087273000
H        2.553900000     -2.064021000     -1.729361000
H        3.477282000     -2.604592000     -0.328309000
H       -0.803712000     -0.746406000     -2.847881000
H        0.608099000     -1.351291000     -3.095446000
O       -1.749698000      0.527842000     -3.115477000
H       -1.355353000      1.219465000     -3.670399000
C       -2.920826000     -0.057834000      0.431133000
C       -3.664474000      0.195142000     -0.727048000
C       -2.651247000      0.984223000      1.366539000
C       -4.073749000      1.522144000     -0.975384000
C       -3.084955000      2.293947000      1.081486000
C       -3.792473000      2.587457000     -0.080862000
H       -4.614762000      1.734652000     -1.894270000
H       -2.888287000      3.081130000      1.804872000
C       -4.012297000     -0.894866000     -1.695970000
H       -3.168595000     -1.569773000     -1.872657000
H       -4.842898000     -1.507011000     -1.322933000
H       -4.312301000     -0.483040000     -2.660125000
C       -2.000062000      0.678474000      2.678024000
H       -1.186857000     -0.049203000      2.581223000
H       -1.612283000      1.579627000      3.159081000
H       -2.729106000      0.235789000      3.371397000
C       -4.280963000      3.966899000     -0.383813000
H       -5.376479000      4.009430000     -0.359102000
H       -3.907081000      4.699829000      0.333352000
H       -3.985527000      4.285580000     -1.389347000

68
342
Ni      -0.293473000      0.355972000     -0.716088000
O        0.113295000      1.384130000     -2.513969000
O        0.768006000     -1.310163000     -1.582715000
N       -1.666665000      1.755631000      0.040319000
O       -1.791662000     -0.611469000     -1.773557000
C       -2.239297000     -2.121752000      2.896804000
C       -1.302644000     -2.774119000      2.098589000
C       -0.653673000     -2.049442000      1.109309000
N       -0.896766000     -0.744842000      0.905957000
C       -1.792500000     -0.103533000      1.681093000
C       -2.487492000     -0.769139000      2.686098000
H       -2.769695000     -2.659985000      3.675873000
H       -1.079316000     -3.826179000      2.235132000
H        0.098038000     -2.500763000      0.465574000
C       -1.918876000      1.378318000      1.453593000
H       -3.205108000     -0.229994000      3.297107000
C        2.468139000      3.722319000      1.432682000
C        1.151646000      3.930091000      1.031339000
C        0.463971000      2.886136000      0.429420000
N        1.027873000      1.670643000      0.233807000
C        2.301614000      1.453834000      0.634526000
C        3.042386000      2.474652000      1.233547000
H        3.032063000      4.521279000      1.903501000
H        0.661767000      4.886912000      1.181049000
C       -0.944967000      3.043166000     -0.065240000
H       -1.467722000      3.843038000      0.476778000
H       -0.933303000      3.321239000     -1.125551000
H       -1.165278000      1.882172000      2.071910000
H       -2.896469000      1.748111000      1.789285000
C       -5.613859000     -0.881602000     -0.355627000
C       -4.939642000      0.353733000     -0.304603000
C       -3.644796000      0.471989000     -0.764117000
C       -2.984762000     -0.696178000     -1.309997000
C       -3.683346000     -1.948083000     -1.325033000
C       -4.978152000     -2.028169000     -0.868159000
H       -5.454272000      1.225048000      0.093464000
C       -2.918365000      1.780032000     -0.762331000
H       -3.167306000     -2.811060000     -1.734835000
H       -5.514253000     -2.970830000     -0.901558000
H        0.045573000     -1.760774000     -2.060417000
H        4.062732000      2.268388000      1.540343000
H       -6.635616000     -0.947749000      0.005821000
H       -2.625432000      2.051024000     -1.784331000
H       -3.580553000      2.574907000     -0.391230000
H        0.944838000      0.984202000     -2.824563000
H       -0.533282000      1.131937000     -3.187171000
O        1.622917000     -0.927611000     -2.699305000
H        2.486904000     -1.214888000     -2.332012000
C        2.881568000      0.109563000      0.401662000
C        3.712435000     -0.098884000     -0.721907000
C        2.645467000     -0.933436000      1.324900000
C        4.230303000     -1.384163000     -0.948235000
C        3.177183000     -2.201727000      1.057995000
C        3.971878000     -2.451056000     -0.069716000
H        4.897927000     -1.542766000     -1.793952000
H        3.001267000     -3.005856000      1.769291000
C        4.053610000      1.028803000     -1.660188000
H        3.198376000      1.684436000     -1.862306000
H        4.840572000      1.666550000     -1.240503000
H        4.432607000      0.655582000     -2.615461000
C        1.930176000     -0.674319000      2.623903000
H        1.107680000      0.041552000      2.521584000
H        1.529632000     -1.597216000      3.052445000
H        2.624629000     -0.256999000      3.363764000
C        4.581756000     -3.801102000     -0.302111000
H        5.577441000     -3.856789000      0.153308000
H        3.983620000     -4.601038000      0.141112000
H        4.709083000     -4.015420000     -1.366380000

68
344
Ni      -0.297713000      0.328314000     -0.700745000
O        0.102559000      1.313080000     -2.531541000
O        0.774998000     -1.353437000     -1.527274000
N       -1.642950000      1.750892000      0.057427000
O       -1.816836000     -0.754841000     -1.642718000
C       -2.293017000     -2.066363000      2.959092000
C       -1.355750000     -2.743055000      2.182198000
C       -0.675978000     -2.038649000      1.198585000
N       -0.885784000     -0.731148000      0.980411000
C       -1.782730000     -0.068440000      1.735777000
C       -2.509618000     -0.710801000      2.733530000
H       -2.847799000     -2.587856000      3.732513000
H       -1.154744000     -3.797777000      2.332083000
H        0.076715000     -2.511941000      0.571726000
C       -1.878303000      1.409805000      1.483272000
H       -3.229336000     -0.152801000      3.324847000
C        2.524626000      3.749008000      1.323347000
C        1.198186000      3.943199000      0.948879000
C        0.501699000      2.883091000      0.385899000
N        1.062750000      1.665527000      0.204117000
C        2.346257000      1.463454000      0.580596000
C        3.098886000      2.499316000      1.137501000
H        3.096108000      4.559878000      1.763705000
H        0.708895000      4.902012000      1.087551000
C       -0.917081000      3.032069000     -0.086039000
H       -1.427628000      3.844623000      0.449032000
H       -0.922439000      3.290261000     -1.151484000
H       -1.100102000      1.908520000      2.074565000
H       -2.840037000      1.812383000      1.827757000
C       -5.714687000     -0.778132000     -0.427159000
C       -4.965054000      0.408590000     -0.312654000
C       -3.649578000      0.467235000     -0.723705000
C       -3.042910000     -0.728280000     -1.287673000
C       -3.843417000     -1.915506000     -1.425846000
C       -5.144721000     -1.937748000     -0.988902000
H       -5.442347000      1.299088000      0.089458000
C       -2.901440000      1.765501000     -0.725366000
H       -3.369640000     -2.788732000     -1.863151000
H       -5.738618000     -2.841244000     -1.078492000
H        0.071073000     -1.857080000     -1.977091000
H        4.126195000      2.302870000      1.426961000
H       -6.748092000     -0.791207000     -0.094014000
H       -2.625416000      2.031976000     -1.753840000
H       -3.558669000      2.566282000     -0.356703000
H        0.922852000      0.878335000     -2.827562000
H       -0.534887000      1.106739000     -3.227296000
O        1.612593000     -0.995086000     -2.664775000
H        2.485146000     -1.259771000     -2.299629000
C        2.923399000      0.114138000      0.371011000
C        3.747023000     -0.118003000     -0.753349000
C        2.688309000     -0.911833000      1.314229000
C        4.258381000     -1.409204000     -0.959205000
C        3.215137000     -2.186239000      1.068734000
C        4.002221000     -2.458962000     -0.058561000
H        4.917998000     -1.586805000     -1.807314000
H        3.041018000     -2.976290000      1.795983000
C        4.081934000      0.989517000     -1.717661000
H        3.222107000      1.633724000     -1.936440000
H        4.863862000      1.642869000     -1.313019000
H        4.464242000      0.595568000     -2.663224000
C        1.980447000     -0.626434000      2.611488000
H        1.172342000      0.104173000      2.502118000
H        1.562513000     -1.536877000      3.050094000
H        2.684499000     -0.215303000      3.345786000
C        4.606772000     -3.814709000     -0.269615000
H        5.605924000     -3.864296000      0.179033000
H        4.010162000     -4.604311000      0.193761000
H        4.725501000     -4.049801000     -1.330522000

