48
Complex 2a (bond energy -280.5214 eV)
C -0.377396910000 2.693544930000 -2.632910120000
C 0.155432550000 3.544987540000 -3.602162330000
C 1.171573040000 7.946073780000 0.532185950000
N 0.801047410000 6.774793970000 -0.056958060000
H -0.727333520000 1.706493260000 -2.905287670000
H 0.219056960000 3.217681460000 -4.631581250000
H 1.012062700000 5.460106690000 -4.011916100000
H -0.866200700000 2.468036300000 -0.561385780000
H 1.656446000000 7.431280490000 -3.263188880000
H 2.323377000000 9.554306080000 -2.223490340000
H 2.019312750000 9.899964880000 0.214142540000
H 1.045570380000 8.103971380000 1.590063250000
C 0.604805010000 4.818907010000 -3.245124210000
Pt -0.027888470000 5.161937870000 0.912430750000
C -0.027291420000 6.057341750000 2.844600970000
H -4.183145920000 -4.740141550000 2.895552140000
C 0.515459170000 5.225244830000 -1.902714520000
N -0.005471970000 4.369048090000 -0.979082950000
C -0.453010230000 3.126401080000 -1.308480700000
C 0.958580810000 6.554144760000 -1.394542340000
C 1.514264220000 7.561297510000 -2.201139580000
C 1.895169230000 8.769516530000 -1.614769510000
C 1.724372590000 8.965776610000 -0.243695910000
H -0.630986070000 6.988052990000 2.829589120000
H 1.016130000000 6.276346060000 3.151979740000
H -0.474494350000 5.364198960000 3.585594790000
H -6.068695040000 -4.881480780000 4.504175100000
H -6.851954270000 -2.844712050000 5.680352180000
C -6.028036690000 -2.781381130000 4.980218910000
C -5.407664820000 -1.550505400000 4.738296090000
H 1.034158910000 2.560245450000 2.027825640000
N -0.852967500000 3.481457840000 1.763435520000
C -2.204766620000 3.394593330000 1.886105160000
C -2.789821870000 2.230722680000 2.388215620000
C -1.970758190000 1.153772370000 2.764280890000
C -0.582926040000 1.277372430000 2.646194390000
C -0.038173270000 2.461724760000 2.144787320000
H -2.826904630000 4.222099650000 1.573622360000
H -3.867693310000 2.163729360000 2.458705780000
N -2.524542150000 -0.089883430000 3.202443600000
H 0.068101750000 0.458556080000 2.924874070000
N -3.734481060000 -0.190504360000 3.586251940000
H -3.077427990000 -2.575598210000 2.462513660000
H -5.764965260000 -0.661658250000 5.247978240000
C -4.334785970000 -1.464467360000 3.841624890000
C -3.893858250000 -2.624142310000 3.175353610000
C -4.519957230000 -3.851734290000 3.414873400000
C -5.583626880000 -3.931381630000 4.319734790000

48
Complex 2a* (bond energy -279.8445 eV)
C -2.344836840000 3.610774630000 -1.784972350000
C -1.965936630000 4.317980710000 -2.927956210000
C 2.521126970000 7.193769130000 0.090549860000
N 1.465461230000 6.387317070000 -0.212124580000
H -3.169254650000 2.910725860000 -1.824281460000
H -2.498354420000 4.165944750000 -3.858023620000
H -0.624712090000 5.755456990000 -3.769391250000
H -1.942562920000 3.266126840000 0.289523620000
H 1.081042900000 7.125841060000 -3.491502660000
H 2.984256170000 8.589784800000 -2.967450230000
H 3.921993760000 8.644288500000 -0.670516930000
H 2.935156910000 7.223508300000 1.084592370000
C -0.900288160000 5.220573100000 -2.872802180000
Pt 0.504696180000 5.134602120000 1.105684790000
C 1.710619060000 5.638536950000 2.787010140000
H -7.445573200000 2.924534950000 1.922061920000
C -0.221717940000 5.405183030000 -1.655736910000
N -0.616623160000 4.701812340000 -0.556980400000
C -1.650227460000 3.815405750000 -0.591667420000
C 0.928495290000 6.334777970000 -1.465957250000
C 1.472811150000 7.134751290000 -2.485360600000
C 2.554697630000 7.968169400000 -2.192409660000
C 3.083335780000 8.000046870000 -0.900945340000
H 1.618974090000 6.723011060000 3.001195860000
H 2.768432650000 5.376558960000 2.580215690000
H 1.374869560000 5.073233340000 3.680227410000
H -6.424337070000 2.329476700000 -0.258445880000
H -4.308826050000 1.037157720000 -0.325905600000
C -4.750420050000 1.303007380000 0.625703430000
C -4.128195090000 0.916601740000 1.816550220000
H 0.810124560000 2.252588170000 1.975091900000
N -0.537535750000 3.847115850000 2.322776760000
C -1.673242620000 4.282950030000 2.931147800000
C -2.438983390000 3.403695290000 3.698251290000
C -2.025621340000 2.071697690000 3.831787920000
C -0.831953980000 1.657803510000 3.234203870000
C -0.098211540000 2.568114950000 2.470435580000
H -1.995312360000 5.306635290000 2.795809430000
H -3.354571970000 3.747133450000 4.162926760000
N -2.827607660000 1.125345140000 4.551088240000
H -0.494112620000 0.633828540000 3.331207110000
N -4.056633510000 0.895237620000 4.285710170000
H -6.345508680000 2.249962870000 4.035033150000
H -3.207641160000 0.348338720000 1.776792760000
C -4.692224050000 1.269698970000 3.053998740000
C -5.897560910000 1.981985690000 3.086444980000
C -6.519164670000 2.365679750000 1.893466530000
C -5.943716560000 2.030085070000 0.663918230000

56
Complex 2c (bond energy -321.7222 eV)
C -0.317493405300 3.059044662000 -3.216333878000
C 0.276222796100 4.028451047000 -4.042791475000
C 1.115810135000 7.838270369000 0.686388034400
N 0.772152551600 6.716555697000 -0.020701564030
H -0.692734833800 2.123118913000 -3.625683798000
H 0.373962124100 3.858970694000 -5.113242541000
H 1.187180174000 5.981577896000 -4.110895838000
H -0.888454321600 2.599939263000 -1.164314750000
H 1.887656907000 7.704087388000 -3.086682987000
H 2.513444515000 9.727469288000 -1.787789265000
H 1.992189666000 9.804376907000 0.682327327100
H 0.882734347100 7.830012712000 1.743673490000
C 0.738393070800 5.225808049000 -3.473572602000
Pt -0.094294827470 5.023097707000 0.812318757200
C -0.147625247900 5.754045783000 2.786329491000
H -3.819580134000 -4.919033451000 4.216955388000
C 0.608986604400 5.435689149000 -2.088555491000
N 0.028816118690 4.471730553000 -1.284748560000
C -0.429172537200 3.311940761000 -1.844028177000
C 1.037810440000 6.666203812000 -1.386948681000
C 1.669547926000 7.747602982000 -2.024061599000
C 2.023871393000 8.890680800000 -1.293326852000
C 1.737603389000 8.934849060000 0.079992687720
H -0.790166560700 6.649673554000 2.817258536000
H 0.878292050600 6.002421979000 3.103938553000
H -0.551708207600 4.999616608000 3.477831122000
N -6.052001152000 -4.747197133000 5.321881807000
H -7.171431901000 -2.520540242000 5.575881504000
C -6.199416924000 -2.591336847000 5.091297082000
C -5.575596117000 -1.434706964000 4.604052913000
H 0.868688172200 2.221653256000 1.409620246000
N -0.940232303500 3.280516608000 1.533459848000
C -2.269162684000 3.242180560000 1.903858424000
C -2.863073755000 2.082845050000 2.397424601000
C -2.085594892000 0.911449616000 2.538766104000
C -0.725755135600 0.956082597000 2.168204556000
C -0.179708352400 2.142316962000 1.680227882000
H -2.825157401000 4.166417561000 1.788208565000
H -3.913332976000 2.074410191000 2.680724433000
N -2.561842446000 -0.357089119400 3.018314990000
H -0.109762362800 0.066741966020 2.281815008000
N -3.776878179000 -0.292505394900 3.517721770000
H -2.694922206000 -2.846237771000 3.359107661000
H -6.037170812000 -0.452571490200 4.699792932000
C -4.309476450000 -1.531755075000 3.981680290000
C -3.667200820000 -2.792545001000 3.841308696000
C -4.300919767000 -3.942472127000 4.324170016000
C -5.565801787000 -3.845721377000 4.948717507000
C -6.144025007000 -6.114098566000 4.788953967000
C -7.000505236000 -5.298097298000 6.300528327000
H -5.292703089000 -6.439685464000 4.209605916000
H -7.052876546000 -6.336821389000 4.249710585000
H -6.166561461000 -6.818721738000 5.607121610000
H -6.623299264000 -6.116714373000 6.895491973000
H -7.970677895000 -5.558496129000 5.903845253000
H -7.232791950000 -4.545703452000 7.039680802000

73
Complex 4 (bond energy -441.0314 eV)
C 0.183097610000 3.398973370000 -3.271764220000
C 1.479283580000 3.383502090000 -3.784390580000
C 3.872935160000 4.975094020000 1.606497590000
N 2.971756670000 4.832840090000 0.589093570000
H -0.649049020000 3.073664640000 -3.882764880000
H 1.655482200000 3.050748900000 -4.799227860000
H 3.548246530000 3.718472960000 -3.391394850000
H -1.032482650000 3.797903610000 -1.571686630000
H 5.115876220000 4.216223990000 -1.961952640000
H 6.739214020000 4.587791460000 -0.164786050000
H 5.958434210000 5.020255430000 2.147272780000
H 3.570667810000 5.111315600000 2.626100160000
C 2.551879420000 3.770064360000 -2.979796420000
Pt 0.909037090000 4.948127030000 0.735536820000
N -1.163482790000 5.041058010000 0.752823120000
H -3.663101630000 -4.464760810000 4.462529130000
C 2.305423990000 4.193379220000 -1.660739000000
N 1.022699080000 4.244727250000 -1.200411320000
C -0.030786980000 3.828378390000 -1.961399680000
C 3.376760310000 4.520763460000 -0.678625860000
C 4.750579350000 4.444915200000 -0.972463050000
C 5.679438350000 4.650048750000 0.046626020000
C 5.241764760000 4.898752420000 1.345142870000
H -1.466526930000 5.745764480000 1.460741300000
H -1.547231060000 5.349127790000 -0.166786140000
C -5.606051120000 -3.672818600000 4.944494250000
H -5.951280110000 -4.587850800000 5.407911820000
H -7.444188860000 -2.611229320000 5.304344960000
C -6.447519570000 -2.558533120000 4.885839330000
C -6.000746310000 -1.373558740000 4.292702160000
H 0.190408810000 2.718458310000 0.933893490000
C -1.693532590000 3.762214450000 1.126151040000
C -3.044953680000 3.634655960000 1.481332280000
C -3.535269130000 2.417446260000 1.964209570000
C -2.679831910000 1.307363940000 2.081156500000
C -1.345186250000 1.423991210000 1.678165200000
C -0.853078910000 2.643675290000 1.206249880000
H -3.705861770000 4.490156420000 1.421215010000
H -4.574027090000 2.349231310000 2.260651670000
N -3.132675120000 0.062293780000 2.624272860000
H -0.677477640000 0.575501010000 1.760252250000
N -4.278549110000 -0.063952890000 3.163228330000
H -2.861052760000 -2.382263160000 3.416665640000
H -6.657273790000 -0.513249380000 4.257014860000
C -4.710061820000 -1.295277250000 3.753730630000
C -3.865785650000 -2.419863520000 3.817465780000
C -4.316257770000 -3.603302340000 4.410943360000
N 0.875153860000 5.701434300000 2.671878720000
H -2.248453130000 -3.145235760000 7.376165020000
H 0.224513200000 6.518799350000 2.693787150000
H 1.788229150000 6.069325740000 3.000604270000
C -4.128861840000 -2.169873750000 7.758841000000
H -4.586377140000 -3.048914030000 8.193826500000
H -5.883331010000 -0.945483690000 7.998169460000
C -4.859840220000 -0.984021510000 7.648441670000
C -4.273197500000 0.150104510000 7.078424030000
H 2.068895680000 3.337468120000 3.115819890000
C 0.413742290000 4.659008900000 3.545707250000
C -0.809941080000 4.781030410000 4.227576600000
C -1.328491770000 3.700838700000 4.946815470000
C -0.622226590000 2.487256900000 5.007454990000
C 0.622718990000 2.385162250000 4.376989350000
C 1.135306160000 3.460611160000 3.645486550000
H -1.386484380000 5.695071350000 4.162684660000
H -2.290136890000 3.805761260000 5.432457660000
N -1.164949300000 1.336097950000 5.663490120000
H 1.174981570000 1.454570000000 4.415184330000
N -2.381902360000 1.283071050000 6.032159750000
H -1.200782950000 -1.153714930000 6.369623860000
H -4.849074130000 1.062925710000 6.991212560000
C -2.950680030000 0.106847890000 6.618327930000
C -2.220325800000 -1.091425950000 6.727608830000
C -2.810763310000 -2.223831510000 7.297630550000

57
Complex 5a (bond energy -317.4903 eV)
C 0.047571180280 3.152776818000 -3.530909628000
C 0.672515637900 4.183599583000 -4.252111665000
C 0.978075540300 7.768477817000 0.708246736300
N 0.725648037600 6.675390506000 -0.076804329720
H -0.247157540800 2.225134575000 -4.016653442000
H 0.874428554200 4.073055013000 -5.315610114000
H 1.509857298000 6.164488201000 -4.143362878000
H -0.680904490000 2.568901649000 -1.564423917000
H 2.031892625000 7.855473751000 -2.994637460000
H 2.493497617000 9.824476863000 -1.553266006000
H 1.785473611000 9.756421067000 0.869509063900
H 0.669905220900 7.703479342000 1.743186712000
C 1.031805478000 5.364651201000 -3.586717230000
Pt -0.157400602900 4.916217414000 0.596915211800
C -0.332095877800 5.566571992000 2.596821346000
H -3.847046329000 -4.847351486000 4.477915318000
C 0.767995013400 5.501786301000 -2.212356707000
N 0.153582725200 4.481379889000 -1.513497656000
C -0.196796748500 3.333082553000 -2.164785326000
C 1.094541386000 6.705510155000 -1.418398504000
C 1.734313843000 7.836105730000 -1.951146225000
C 1.996346374000 8.949263395000 -1.140033931000
C 1.605645172000 8.913061194000 0.206299200400
H -0.990854904800 6.448685567000 2.627563417000
H 0.672429963700 5.814211956000 2.973849148000
H -0.759523868800 4.780006140000 3.236512423000
N -6.220780844000 -4.886833393000 5.761477458000
H -7.219081597000 -2.331579600000 5.729559508000
C -6.276888702000 -2.484060586000 5.219084198000
C -5.675909825000 -1.393877326000 4.629040757000
H 0.839158150100 2.170255398000 1.380476121000
N -1.010423465000 3.153096742000 1.210737111000
C -2.374701426000 3.058038919000 1.384775153000
C -2.978426077000 1.917098073000 1.907929622000
C -2.174555222000 0.807965238800 2.286917330000
C -0.777151790800 0.893530625800 2.053004422000
C -0.229326593000 2.060809440000 1.533378463000
H -2.956359975000 3.925476065000 1.093311413000
H -4.064569649000 1.901500572000 1.959789898000
N -2.612413858000 -0.397841560300 2.868626077000
H -0.137537058200 0.053129935640 2.312911850000
N -3.836204189000 -0.399017336600 3.416033532000
H -2.806382137000 -2.898574189000 3.432014483000
H -6.169514174000 -0.422281465100 4.681463913000
C -4.414555999000 -1.526945828000 3.971875334000
C -3.768561995000 -2.801430352000 3.930228852000
C -4.362446331000 -3.893549834000 4.523887342000
C -5.651106119000 -3.789837038000 5.188031920000
C -5.499082069000 -6.202249553000 5.807699855000
C -7.558917905000 -4.883184733000 6.428868290000
H -5.341393461000 -6.587883702000 4.790780266000
H -6.122522489000 -6.911376510000 6.359455991000
H -4.541499520000 -6.090967377000 6.335105644000
H -8.113542609000 -5.765729168000 6.087399763000
H -8.137142145000 -3.996125571000 6.167291434000
H -7.416803638000 -4.929893206000 7.521238928000
H -2.692294432000 -1.342079980000 2.519150897000


