73
[MnCl2L2]-sextet
O        1.113298000     -0.650506000      0.263197000
P        2.611376000     -0.863563000      0.251181000
N        3.085886000     -1.522969000      1.688940000
N        3.307447000     -1.755940000     -0.944746000
C        4.482447000     -1.598564000      2.078188000
H        4.682145000     -2.568245000      2.563666000
H        4.752424000     -0.795055000      2.786848000
C        2.127569000     -1.747649000      2.765138000
H        2.142477000     -0.924920000      3.503075000
H        2.392484000     -2.681160000      3.287015000
H        1.107699000     -1.862093000      2.373534000
C        3.201836000     -1.285253000     -2.328370000
H        2.289048000     -1.687781000     -2.798269000
H        4.088713000     -1.619716000     -2.889827000
H        3.173075000     -0.187722000     -2.363093000
O       -1.704890000      0.003695000     -0.673151000
P       -2.239301000      1.152941000      0.148994000
N       -2.230970000      1.043258000      1.795584000
N       -1.395100000      2.530566000     -0.215579000
C       -3.380667000      0.625315000      2.590721000
H       -3.315053000      1.107341000      3.579298000
H       -3.385835000     -0.470178000      2.724387000
H       -4.321120000      0.941486000      2.122349000
C       -0.758341000      2.675458000     -1.516913000
H       -0.770354000      1.714647000     -2.046089000
H        0.292630000      2.987481000     -1.389709000
H       -1.275968000      3.432702000     -2.132269000
C       -0.949873000      0.844134000      2.467318000
H       -0.812023000      1.601891000      3.258166000
H       -0.910786000     -0.166859000      2.903207000
Cl      -1.563987000     -2.506961000      1.655341000
Cl       0.042025000     -2.971966000     -2.157255000
H        5.935602000      4.247475000     -0.320185000
C        5.873207000      3.159750000     -0.413985000
C        5.709840000      0.338937000     -0.678513000
C        4.661436000      2.496378000     -0.160081000
C        6.980675000      2.416522000     -0.787143000
C        6.894172000      1.018062000     -0.922811000
C        4.594637000      1.090750000     -0.279959000
H        7.931022000      2.917902000     -0.988166000
H        7.776701000      0.453393000     -1.235555000
H        5.644641000     -0.742129000     -0.813449000
C        3.343821000      2.953446000      0.212141000
H        3.031544000      3.984020000      0.375805000
C        2.552454000      1.854198000      0.304865000
H        1.491725000      1.765780000      0.536229000
N        3.282975000      0.697587000      0.017670000
H       -8.125439000      0.633753000     -1.318677000
C       -7.178397000      0.177360000     -1.017577000
C       -4.720323000     -1.019808000     -0.219463000
C       -6.040665000      0.974799000     -0.805117000
C       -7.076001000     -1.191325000     -0.833666000
C       -5.859870000     -1.779907000     -0.432946000
C       -4.829543000      0.362517000     -0.424423000
H       -7.950634000     -1.827398000     -0.994317000
H       -5.808478000     -2.861539000     -0.283321000
H       -3.788329000     -1.488247000      0.109657000
C       -5.791822000      2.396181000     -0.880810000
H       -6.504339000      3.172108000     -1.156717000
C       -4.488329000      2.592606000     -0.554467000
H       -3.915241000      3.517994000     -0.509462000
N       -3.871542000      1.372410000     -0.270839000
H       -0.117458000      0.911128000      1.753077000
C       -1.375735000      3.714271000      0.621626000
H       -1.893617000      3.520520000      1.570011000
H       -1.863967000      4.570192000      0.120287000
H       -0.334820000      4.007272000      0.846512000
H        5.142742000     -1.517369000      1.205050000
C        3.364606000     -3.215116000     -0.835380000
H        3.447702000     -3.515087000      0.217078000
H        4.255161000     -3.576500000     -1.373938000
H        2.460027000     -3.671159000     -1.271150000
Mn      -0.607713000     -1.720845000     -0.333158000
73
[MnCl2L2]-octet
O        1.119937000     -0.635645000      0.269867000
P        2.614863000     -0.866171000      0.244678000
N        3.094055000     -1.534314000      1.677135000
N        3.289624000     -1.765303000     -0.958771000
C        4.492875000     -1.624813000      2.054663000
H        4.685361000     -2.595290000      2.541467000
H        4.778624000     -0.822344000      2.758353000
C        2.142304000     -1.746911000      2.761579000
H        2.170897000     -0.922801000      3.497567000
H        2.402312000     -2.681913000      3.283257000
H        1.118219000     -1.852066000      2.378533000
C        3.175986000     -1.291150000     -2.340496000
H        2.253548000     -1.681435000     -2.801964000
H        4.052923000     -1.635772000     -2.911401000
H        3.160823000     -0.193278000     -2.373152000
O       -1.704311000      0.046428000     -0.641420000
P       -2.254645000      1.191208000      0.181473000
N       -2.210617000      1.071961000      1.828586000
N       -1.425002000      2.576630000     -0.192079000
C       -3.345310000      0.660770000      2.644926000
H       -3.279976000      1.166971000      3.621818000
H       -3.336569000     -0.431342000      2.805140000
H       -4.292203000      0.954217000      2.175326000
C       -0.766560000      2.716902000     -1.481330000
H       -0.731002000      1.745020000     -1.988923000
H        0.269033000      3.072054000     -1.339903000
H       -1.295670000      3.441760000     -2.126559000
C       -0.918275000      0.884927000      2.478388000
H       -0.772500000      1.644698000      3.266144000
H       -0.861953000     -0.124823000      2.915927000
Cl      -1.568543000     -2.476945000      1.682484000
Cl      -0.003314000     -2.941290000     -2.140563000
H        6.002847000      4.200505000     -0.339851000
C        5.924787000      3.114068000     -0.436767000
C        5.720481000      0.296816000     -0.708968000
C        4.706024000      2.466653000     -0.175542000
C        7.019116000      2.356971000     -0.820863000
C        6.912222000      0.960359000     -0.960291000
C        4.618799000      1.062428000     -0.299265000
H        7.974666000      2.846047000     -1.027521000
H        7.784356000      0.384492000     -1.281710000
H        5.639470000     -0.782761000     -0.846850000
C        3.397985000      2.940706000      0.208764000
H        3.101053000      3.974801000      0.378171000
C        2.592037000      1.852478000      0.304482000
H        1.532051000      1.779641000      0.544406000
N        3.304205000      0.686559000      0.007932000
H       -8.100114000      0.479940000     -1.501296000
C       -7.160933000      0.064321000     -1.127568000
C       -4.693255000     -0.998236000     -0.152847000
C       -6.054634000      0.923057000     -0.877462000
C       -7.023286000     -1.303283000     -0.887230000
C       -5.824332000     -1.830355000     -0.409583000
C       -4.826243000      0.338166000     -0.396611000
H       -7.867611000     -1.971801000     -1.075029000
H       -5.736838000     -2.902421000     -0.217596000
H       -3.771609000     -1.436918000      0.241115000
C       -5.894946000      2.294965000     -0.950497000
H       -6.651212000      3.032425000     -1.218341000
C       -4.477151000      2.635499000     -0.546454000
H       -3.860677000      3.346200000     -1.116354000
N       -3.884140000      1.396659000     -0.209387000
H       -0.099206000      0.959483000      1.749782000
C       -1.485766000      3.781341000      0.612905000
H       -1.996648000      3.578224000      1.563097000
H       -2.029172000      4.589775000      0.091038000
H       -0.466133000      4.143174000      0.834123000
H        5.146393000     -1.554241000      1.175492000
C        3.329189000     -3.225153000     -0.852223000
H        3.419253000     -3.527912000      0.198850000
H        4.209552000     -3.596973000     -1.400407000
H        2.414442000     -3.669004000     -1.279339000
Mn      -0.620679000     -1.680667000     -0.309203000
73
[ZnCl2L2]-singlet
Zn      -0.600178000     -1.657712000     -0.253532000
O        1.071831000     -0.595517000      0.285372000
P        2.563008000     -0.843954000      0.236487000
N        3.057725000     -1.545417000      1.647739000
N        3.223250000     -1.718718000     -0.992130000
C        4.461098000     -1.648927000      2.004676000
H        4.652391000     -2.624238000      2.482046000
H        4.763183000     -0.853768000      2.709956000
C        2.120468000     -1.765851000      2.742889000
H        2.169470000     -0.954292000      3.491848000
H        2.377901000     -2.712064000      3.245223000
H        1.090410000     -1.854224000      2.372241000
C        3.097443000     -1.216074000     -2.361744000
H        2.179055000     -1.609529000     -2.827658000
H        3.977769000     -1.532113000     -2.944105000
H        3.062617000     -0.118149000     -2.369057000
O       -1.670256000     -0.009696000     -0.644815000
P       -2.182084000      1.155974000      0.165934000
N       -2.197649000      1.070791000      1.814862000
N       -1.307504000      2.513480000     -0.203304000
C       -3.360098000      0.649945000      2.589700000
H       -3.311806000      1.130859000      3.579721000
H       -3.366908000     -0.445690000      2.722170000
H       -4.293360000      0.965326000      2.106416000
C       -0.656176000      2.628154000     -1.500769000
H       -0.650628000      1.651663000     -2.000683000
H        0.389151000      2.955579000     -1.367695000
H       -1.173387000      3.361511000     -2.144847000
C       -0.929446000      0.882246000      2.513101000
H       -0.812386000      1.644873000      3.302570000
H       -0.892632000     -0.125614000      2.956172000
Cl      -1.506402000     -2.448471000      1.643120000
Cl      -0.060992000     -2.836300000     -2.040920000
H        5.985656000      4.208879000     -0.278779000
C        5.897640000      3.125498000     -0.398495000
C        5.667108000      0.316615000     -0.729431000
C        4.677055000      2.481901000     -0.136026000
C        6.980879000      2.368601000     -0.812839000
C        6.860870000      0.976197000     -0.981193000
C        4.576393000      1.081375000     -0.289295000
H        7.937715000      2.854582000     -1.020797000
H        7.724275000      0.400659000     -1.325850000
H        5.576347000     -0.759075000     -0.889268000
C        3.378262000      2.957953000      0.275664000
H        3.092845000      3.990703000      0.471461000
C        2.564845000      1.873900000      0.357941000
H        1.507477000      1.802400000      0.609078000
N        3.262793000      0.709543000      0.026422000
H       -8.072714000      0.724719000     -1.315242000
C       -7.127382000      0.251964000     -1.034649000
C       -4.673584000     -0.987959000     -0.290184000
C       -5.981960000      1.033716000     -0.805334000
C       -7.034801000     -1.122357000     -0.892636000
C       -5.820605000     -1.732095000     -0.518343000
C       -4.772975000      0.400941000     -0.451822000
H       -7.915592000     -1.746360000     -1.066588000
H       -5.776898000     -2.818196000     -0.402287000
H       -3.741619000     -1.470774000      0.015157000
C       -5.722934000      2.454818000     -0.838230000
H       -6.431069000      3.244084000     -1.086313000
C       -4.415889000      2.631185000     -0.513979000
H       -3.836377000      3.550928000     -0.443364000
N       -3.806275000      1.398568000     -0.274348000
H       -0.084240000      0.950081000      1.814748000
C       -1.285380000      3.712072000      0.612133000
H       -1.817142000      3.541801000      1.557377000
H       -1.757107000      4.564456000      0.089307000
H       -0.244013000      3.997736000      0.844568000
H        5.102781000     -1.577510000      1.116897000
C        3.289766000     -3.178576000     -0.914810000
H        3.387736000     -3.501003000      0.129536000
H        4.174810000     -3.523752000     -1.473149000
H        2.380902000     -3.629807000     -1.345647000
73
[ZnCl2L2]-triplet
Zn      -0.608773000     -1.662765000     -0.290108000
O        1.060347000     -0.639384000      0.278204000
P        2.554881000     -0.868939000      0.257236000
N        3.027366000     -1.595483000      1.666688000
N        3.232328000     -1.736630000     -0.973465000
C        4.424149000     -1.651702000      2.054928000
H        4.645507000     -2.628642000      2.516201000
H        4.678764000     -0.861336000      2.784617000
C        2.072722000     -1.856598000      2.736128000
H        2.084256000     -1.055632000      3.498079000
H        2.341272000     -2.804371000      3.230362000
H        1.053060000     -1.961599000      2.341493000
C        3.092720000     -1.224849000     -2.338025000
H        2.158584000     -1.595172000     -2.792387000
H        3.955052000     -1.556536000     -2.938506000
H        3.082689000     -0.126181000     -2.338109000
O       -1.661722000      0.003575000     -0.678123000
P       -2.155558000      1.174910000      0.135128000
N       -2.118369000      1.117171000      1.785069000
N       -1.308434000      2.537780000     -0.282859000
C       -3.249202000      0.661480000      2.588571000
H       -3.185559000      1.140824000      3.578418000
H       -3.225262000     -0.434145000      2.716972000
H       -4.202430000      0.955140000      2.131249000
C       -0.738987000      2.652328000     -1.617183000
H       -0.737702000      1.670065000     -2.106100000
H        0.303572000      3.008633000     -1.550370000
H       -1.309924000      3.365430000     -2.238576000
C       -0.827885000      0.941025000      2.447389000
H       -0.779757000      1.594704000      3.334715000
H       -0.695960000     -0.110341000      2.750840000
Cl      -1.536800000     -2.456237000      1.597433000
Cl      -0.087944000     -2.837949000     -2.086828000
H        6.019820000      4.219304000     -0.211453000
C        5.919731000      3.141195000     -0.358830000
C        5.617843000      0.331676000     -0.747112000
C        4.674892000      2.501563000     -0.086293000
C        6.992152000      2.374239000     -0.812850000
C        6.853276000      1.002050000     -1.010639000
C        4.568631000      1.068235000     -0.274812000
H        7.951303000      2.855314000     -1.021127000
H        7.702608000      0.415851000     -1.370172000
H        5.525244000     -0.741452000     -0.919462000
C        3.466995000      2.978258000      0.372579000
H        3.230898000      4.005709000      0.650134000
C        2.504695000      1.822336000      0.470740000
H        1.451444000      1.863689000      0.165893000
N        3.243717000      0.678128000      0.079872000
H       -8.088040000      0.730515000     -1.178876000
C       -7.134415000      0.257954000     -0.927472000
C       -4.658810000     -0.980364000     -0.256435000
C       -5.983762000      1.040440000     -0.729045000
C       -7.036223000     -1.116571000     -0.791767000
C       -5.811012000     -1.725322000     -0.453756000
C       -4.763977000      0.408781000     -0.411922000
H       -7.920997000     -1.741256000     -0.941434000
H       -5.762391000     -2.811504000     -0.340437000
H       -3.719342000     -1.463428000      0.024023000
C       -5.728641000      2.461997000     -0.764687000
H       -6.445158000      3.250708000     -0.989448000
C       -4.413357000      2.639754000     -0.476816000
H       -3.834466000      3.560703000     -0.418485000
N       -3.794183000      1.407777000     -0.258938000
H       -0.000105000      1.198783000      1.773088000
C       -1.254104000      3.741646000      0.522786000
H       -1.748128000      3.577309000      1.489127000
H       -1.746544000      4.590162000      0.012728000
H       -0.204360000      4.028150000      0.713309000
H        5.082598000     -1.534448000      1.183676000
C        3.275966000     -3.197828000     -0.908307000
H        3.392155000     -3.528574000      0.131604000
H        4.142854000     -3.553496000     -1.488128000
H        2.352098000     -3.633402000     -1.324196000
