163
LiCo2(thd)5
Co       1.384074000      0.355920000     -0.285759000
Co      -1.558767000      0.316825000     -0.017578000
Li      -0.018515000     -2.045155000      0.207398000
O        1.884679000     -1.687318000     -0.405125000
O        0.244135000     -3.815802000      0.677628000
O       -2.125666000     -1.625541000     -0.136351000
O       -0.279602000     -0.323205000     -1.572032000
O       -2.755821000      1.172222000     -1.319075000
O       -2.755448000      0.711389000      1.482744000
O       -0.148371000      1.865790000      0.181952000
O        0.061227000     -0.458725000      1.303472000
O        2.712188000      0.921474000      1.055742000
O        2.184167000      1.466688000     -1.679994000
C        4.397133000     -0.888285000     -1.313024000
H        4.241895000     -0.184798000     -0.505521000
H        3.719112000     -0.629737000     -2.117611000
H        5.413990000     -0.752043000     -1.680056000
C        4.491089000     -3.251331000     -2.041609000
H        5.490749000     -3.061063000     -2.433746000
H        3.777400000     -3.074204000     -2.844468000
H        4.432790000     -4.301972000     -1.768644000
C        5.232978000     -2.598809000      0.265035000
H        6.234115000     -2.333276000     -0.075620000
H        5.253437000     -3.644005000      0.562345000
H        5.010172000     -2.005156000      1.148926000
C        4.215973000     -2.322963000     -0.849962000
C        2.785827000     -2.595736000     -0.332536000
C        2.551276000     -3.878962000      0.171385000
H        3.402782000     -4.533220000      0.173936000
C        1.349252000     -4.422035000      0.662851000
C        1.329500000     -5.849352000      1.249032000
C        0.904485000     -5.722225000      2.716888000
H       -0.050943000     -5.211215000      2.796801000
H        1.640862000     -5.157670000      3.289115000
H        0.810717000     -6.709347000      3.170116000
C        0.277265000     -6.655994000      0.482123000
H        0.554244000     -6.762989000     -0.567072000
H       -0.691084000     -6.167089000      0.528898000
H        0.183100000     -7.655113000      0.907960000
C        2.663810000     -6.583477000      1.182074000
H        2.556399000     -7.577644000      1.615884000
H        3.442334000     -6.068051000      1.742982000
H        3.006956000     -6.713146000      0.156223000
C       -4.806515000     -2.410422000     -0.433954000
H       -5.162783000     -1.532931000     -0.972081000
H       -4.481877000     -2.089274000      0.550126000
H       -5.642043000     -3.100336000     -0.319562000
C       -4.161044000     -3.559078000     -2.551097000
H       -4.506952000     -2.725426000     -3.161056000
H       -5.002233000     -4.238019000     -2.417412000
H       -3.395421000     -4.098668000     -3.106349000
C       -3.660950000     -3.097265000     -1.187471000
C       -3.174899000     -4.312440000     -0.387099000
H       -3.991354000     -5.023605000     -0.262975000
H       -2.816928000     -4.017154000      0.594492000
H       -2.358058000     -4.816900000     -0.900300000
C       -2.503498000     -2.104592000     -1.266557000
C       -1.891246000     -1.770653000     -2.473109000
H       -2.269960000     -2.221873000     -3.368874000
C       -0.776991000     -0.932703000     -2.585622000
C       -0.088687000     -0.715368000     -3.929008000
C       -0.032810000      0.794287000     -4.181628000
H       -1.034121000      1.211930000     -4.263442000
H        0.496086000      0.993058000     -5.113558000
H        0.484858000      1.296043000     -3.373681000
C        1.330455000     -1.280762000     -3.819223000
H        1.872191000     -0.804641000     -3.012269000
H        1.871705000     -1.109937000     -4.749403000
H        1.310551000     -2.353105000     -3.627792000
C       -0.801359000     -1.389637000     -5.096150000
H       -0.830931000     -2.473152000     -4.991063000
H       -0.263921000     -1.168372000     -6.017248000
H       -1.820127000     -1.024693000     -5.218206000
C       -3.873904000      2.081845000     -3.535267000
H       -3.635793000      1.041934000     -3.745504000
H       -2.935094000      2.624789000     -3.463561000
H       -4.439522000      2.483166000     -4.375787000
C       -4.981056000      3.697963000     -1.998020000
H       -4.057437000      4.252864000     -1.839733000
H       -5.612569000      3.846958000     -1.124987000
H       -5.492166000      4.132587000     -2.857327000
C       -4.691104000      2.215297000     -2.255361000
C       -6.006565000      1.447430000     -2.423023000
H       -6.556413000      1.833047000     -3.281737000
H       -6.649788000      1.535080000     -1.550448000
H       -5.819079000      0.388255000     -2.594520000
C       -3.909583000      1.637668000     -1.064626000
C       -4.504151000      1.660955000      0.204833000
H       -5.492834000      2.078286000      0.264807000
C       -3.928797000      1.204657000      1.389106000
C       -4.704926000      1.241408000      2.713479000
C       -3.810039000      1.877879000      3.780721000
H       -3.616667000      2.926101000      3.552888000
H       -2.854720000      1.366468000      3.842157000
H       -4.296051000      1.832330000      4.754846000
C       -6.014920000      2.017381000      2.640610000
H       -6.485580000      2.030339000      3.623204000
H       -6.723721000      1.561916000      1.950957000
H       -5.856671000      3.051997000      2.338879000
C       -5.007325000     -0.212929000      3.095060000
H       -5.498356000     -0.253610000      4.067400000
H       -4.094547000     -0.799956000      3.143827000
H       -5.668636000     -0.677275000      2.364508000
C        0.821926000      4.513565000      0.657040000
H        0.690118000      5.595254000      0.655934000
H        0.807118000      4.160247000     -0.368754000
H        1.802408000      4.288983000      1.071907000
C       -1.649303000      4.185037000      0.821983000
H       -2.471975000      3.725780000      1.365482000
H       -1.684126000      3.826723000     -0.202276000
H       -1.802058000      5.263887000      0.820193000
C       -0.277292000      4.387933000      2.896182000
H        0.671224000      4.191857000      3.393287000
H       -1.076487000      3.962027000      3.500204000
H       -0.419267000      5.467695000      2.880515000
C       -0.297338000      3.853557000      1.469587000
C       -0.112962000      2.344541000      1.384059000
C        0.046116000      1.540633000      2.508911000
H        0.074905000      2.006501000      3.474459000
C        0.119411000      0.151958000      2.436636000
C        0.259972000     -0.743076000      3.656214000
C       -0.909033000     -1.737398000      3.651777000
H       -1.863391000     -1.216887000      3.685938000
H       -0.838126000     -2.386433000      4.523608000
H       -0.894884000     -2.361782000      2.764291000
C        0.258821000      0.029506000      4.970035000
H        1.086433000      0.734361000      5.030925000
H        0.363988000     -0.667017000      5.800341000
H       -0.671019000      0.576683000      5.118182000
C        1.580462000     -1.514162000      3.516617000
H        1.606350000     -2.086093000      2.594867000
H        1.688632000     -2.205649000      4.351348000
H        2.432185000     -0.837577000      3.517593000
C        5.229636000      0.823534000      2.428575000
H        5.844382000      0.953356000      3.319020000
H        5.887238000      0.557222000      1.601925000
H        4.548121000     -0.004837000      2.598327000
C        3.541172000      2.446761000      3.305844000
H        4.124795000      2.539870000      4.221328000
H        2.792274000      1.674592000      3.445257000
H        3.023385000      3.391156000      3.142313000
C        4.458037000      2.112971000      2.126719000
C        5.452920000      3.252273000      1.937440000
H        4.955405000      4.194193000      1.710400000
H        6.171569000      3.043083000      1.146696000
H        6.017490000      3.396235000      2.858061000
C        3.580514000      1.840111000      0.895836000
C        3.787996000      2.534745000     -0.298827000
H        4.557600000      3.280679000     -0.298393000
C        3.117873000      2.318576000     -1.505896000
C        3.839439000      2.115842000     -3.869338000
H        4.057368000      2.644856000     -4.796727000
H        3.018453000      1.429756000     -4.047836000
H        4.718330000      1.530076000     -3.601979000
C        3.492084000      3.117975000     -2.762772000
C        2.269626000      3.944873000     -3.177455000
H        2.032479000      4.694616000     -2.423653000
H        1.396213000      3.316328000     -3.317718000
H        2.472657000      4.465366000     -4.113297000
C        4.674338000      4.060507000     -2.565291000
H        5.578134000      3.526665000     -2.275217000
H        4.468788000      4.824233000     -1.816676000
H        4.885811000      4.575275000     -3.501843000

163
LiCoMn(thd)5
Co      -1.522807000      0.298185000      0.264070000
Mn       1.554551000      0.316915000      0.044014000
Li      -0.030027000     -2.069308000     -0.162474000
O       -1.962459000     -1.714343000      0.398265000
O       -0.313687000     -3.830173000     -0.680869000
O        2.080975000     -1.737317000      0.111913000
O        0.236836000     -0.437057000      1.547598000
O        2.830233000      1.264294000      1.326072000
O        2.859137000      0.741825000     -1.466612000
O       -0.008090000      1.854956000     -0.158771000
O       -0.132816000     -0.468916000     -1.272003000
O       -2.827815000      0.884781000     -1.077326000
O       -2.260967000      1.423275000      1.662681000
C       -4.461746000     -0.924172000      1.321826000
H       -4.351869000     -0.216132000      0.509825000
H       -3.748438000     -0.663500000      2.095277000
H       -5.462066000     -0.797285000      1.734729000
C       -4.569910000     -3.295446000      2.019992000
H       -5.571136000     -3.109128000      2.409739000
H       -3.858536000     -3.127596000      2.827249000
H       -4.510868000     -4.342767000      1.736031000
C       -5.307065000     -2.607266000     -0.280425000
H       -6.309063000     -2.351350000      0.065805000
H       -5.324609000     -3.645633000     -0.601483000
H       -5.084841000     -1.992737000     -1.150214000
C       -4.290418000     -2.354094000      0.839953000
C       -2.862511000     -2.625863000      0.319794000
C       -2.622696000     -3.904691000     -0.185989000
H       -3.472141000     -4.562188000     -0.192187000
C       -1.413853000     -4.442147000     -0.672317000
C       -1.383887000     -5.868598000     -1.259872000
C       -0.983505000     -5.733306000     -2.734336000
H       -0.034924000     -5.212136000     -2.827416000
H       -1.734075000     -5.175559000     -3.294618000
H       -0.886465000     -6.718670000     -3.190464000
C       -0.308353000     -6.661142000     -0.511041000
H       -0.570960000     -6.779346000      0.540716000
H        0.650528000     -6.154846000     -0.565736000
H       -0.202193000     -7.656062000     -0.944194000
C       -2.706234000     -6.621575000     -1.171593000
H       -2.592510000     -7.614469000     -1.607333000
H       -3.502544000     -6.118856000     -1.718899000
H       -3.029287000     -6.755004000     -0.139608000
C        4.802221000     -2.354935000      0.390988000
H        5.098027000     -1.439357000      0.902397000
H        4.447593000     -2.083865000     -0.597828000
H        5.684487000     -2.986088000      0.287143000
C        4.259123000     -3.500250000      2.537661000
H        4.560170000     -2.631640000      3.122467000
H        5.139230000     -4.128615000      2.406994000
H        3.536107000     -4.072051000      3.117688000
C        3.713056000     -3.100727000      1.171883000
C        3.299530000     -4.360418000      0.399102000
H        4.161504000     -5.014318000      0.267286000
H        2.903589000     -4.104331000     -0.579446000
H        2.530993000     -4.915437000      0.935517000
C        2.493603000     -2.184496000      1.240371000
C        1.869514000     -1.862853000      2.451833000
H        2.275852000     -2.283531000      3.351020000
C        0.763623000     -1.017669000      2.571700000
C        0.124860000     -0.729426000      3.925840000
C        0.050706000      0.790707000      4.095698000
H        1.045348000      1.232571000      4.094504000
H       -0.427320000      1.033318000      5.044842000
H       -0.523520000      1.237313000      3.293766000
C       -1.289078000     -1.321292000      3.896608000
H       -1.863430000     -0.899869000      3.080636000
H       -1.805644000     -1.105927000      4.831888000
H       -1.258366000     -2.402481000      3.766493000
C        0.892470000     -1.324718000      5.100716000
H        0.933411000     -2.412225000      5.058437000
H        0.392910000     -1.054943000      6.030152000
H        1.910643000     -0.941138000      5.152936000
C        3.963962000      2.141683000      3.549712000
H        3.713754000      1.105544000      3.765605000
H        3.030958000      2.694570000      3.474426000
H        4.531058000      2.540156000      4.390543000
C        5.104809000      3.736382000      2.012632000
H        4.192787000      4.308072000      1.846691000
H        5.745446000      3.871714000      1.144122000
H        5.618413000      4.163722000      2.874371000
C        4.788056000      2.259178000      2.272282000
C        6.089955000      1.470718000      2.448608000
H        6.637887000      1.847891000      3.312242000
H        6.742427000      1.550006000      1.582203000
H        5.885935000      0.414066000      2.617522000
C        3.998537000      1.693415000      1.080581000
C        4.603153000      1.692387000     -0.185546000
H        5.598835000      2.092575000     -0.241709000
C        4.030540000      1.234143000     -1.372722000
C        4.807525000      1.286345000     -2.696845000
C        3.925837000      1.990730000     -3.732630000
H        3.754881000      3.031551000     -3.457920000
H        2.960896000      1.499918000     -3.813692000
H        4.408796000      1.977268000     -4.709312000
C        6.144674000      2.012296000     -2.607816000
H        6.611107000      2.037207000     -3.592295000
H        6.839297000      1.510189000     -1.936033000
H        6.027388000      3.042706000     -2.274467000
C        5.054678000     -0.161806000     -3.135234000
H        5.552502000     -0.180442000     -4.104811000
H        4.120339000     -0.709729000     -3.216814000
H        5.690800000     -0.682522000     -2.420514000
C       -0.878763000      4.549370000     -0.743961000
H       -0.691069000      5.622734000     -0.720784000
H       -0.983169000      4.191550000      0.275019000
H       -1.824656000      4.381730000     -1.255072000
C        1.584677000      4.122022000     -0.707080000
H        2.423293000      3.600020000     -1.162314000
H        1.518743000      3.802530000      0.328607000
H        1.795080000      5.190714000     -0.729855000
C        0.387160000      4.338565000     -2.885641000
H       -0.530441000      4.176647000     -3.449867000
H        1.207838000      3.863585000     -3.420067000
H        0.577545000      5.410963000     -2.877520000
C        0.275249000      3.832065000     -1.453072000
C        0.020573000      2.332855000     -1.359392000
C       -0.122403000      1.524391000     -2.486975000
H       -0.115070000      1.987681000     -3.454251000
C       -0.179583000      0.136204000     -2.412873000
C       -0.252792000     -0.765477000     -3.632275000
C        0.959940000     -1.704806000     -3.602589000
H        1.888076000     -1.139312000     -3.652085000
H        0.921291000     -2.378466000     -4.457805000
H        0.980894000     -2.307729000     -2.700446000
C       -0.253329000      0.006097000     -4.947267000
H       -1.113684000      0.667989000     -5.032086000
H       -0.299524000     -0.695323000     -5.778949000
H        0.651978000      0.598642000     -5.070281000
C       -1.544840000     -1.588339000     -3.525594000
H       -1.564035000     -2.181610000     -2.617434000
H       -1.616863000     -2.264985000     -4.376364000
H       -2.420939000     -0.942655000     -3.524692000
C       -5.350061000      0.877208000     -2.446916000
H       -5.947766000      1.028104000     -3.345386000
H       -6.028285000      0.639570000     -1.627534000
H       -4.699595000      0.022006000     -2.606038000
C       -3.598471000      2.435719000     -3.316647000
H       -4.177710000      2.570456000     -4.229497000
H       -2.891182000      1.626205000     -3.466478000
H       -3.028497000      3.347780000     -3.143258000
C       -4.531457000      2.136718000     -2.139958000
C       -5.482522000      3.312891000     -1.951241000
H       -4.950069000      4.234760000     -1.720835000
H       -6.210747000      3.130096000     -1.162637000
H       -6.039346000      3.479267000     -2.872767000
C       -3.665953000      1.829922000     -0.909423000
C       -3.848463000      2.526809000      0.289246000
H       -4.596694000      3.294132000      0.292172000
C       -3.176583000      2.297467000      1.492531000
C       -3.798716000      2.130472000      3.887256000
H       -4.011346000      2.676086000      4.806069000
H       -2.950017000      1.478066000      4.063104000
H       -4.663269000      1.508129000      3.657389000
C       -3.511063000      3.114542000      2.748000000
C       -2.280912000      3.961007000      3.096882000
H       -2.079606000      4.696646000      2.319303000
H       -1.396822000      3.342530000      3.215142000
H       -2.451007000      4.499657000      4.029008000
C       -4.712210000      4.038580000      2.581473000
H       -5.615286000      3.490195000      2.317113000
H       -4.541198000      4.805185000      1.827037000
H       -4.904374000      4.552690000      3.522432000

163
LiMn2(thd)5
Mn       1.479555000      0.258288000     -0.376669000
Mn      -1.599574000      0.331839000     -0.059238000
Li      -0.032558000     -2.147896000      0.351082000
O        1.855609000     -1.841323000     -0.385241000
O        0.287164000     -3.880767000      0.934220000
O       -1.977561000     -1.751990000     -0.201905000
O       -0.242516000     -0.286170000     -1.631679000
O       -2.925158000      1.229487000     -1.335973000
O       -2.928118000      0.652222000      1.446449000
O       -0.135652000      1.891056000      0.137132000
O        0.069586000     -0.434737000      1.279905000
O        2.858489000      0.921175000      1.005731000
O        2.344451000      1.551728000     -1.703544000
C        4.307277000     -1.062914000     -1.402923000
H        4.235623000     -0.336925000     -0.600552000
H        3.562354000     -0.818987000     -2.152036000
H        5.285675000     -0.940797000     -1.866087000
C        4.352550000     -3.446412000     -2.075321000
H        5.324465000     -3.275989000     -2.539691000
H        3.586395000     -3.285115000     -2.832693000
H        4.304292000     -4.488567000     -1.769272000
C        5.247730000     -2.730140000      0.161435000
H        6.224718000     -2.477738000     -0.251600000
H        5.288428000     -3.765628000      0.489731000
H        5.080962000     -2.107420000      1.038064000
C        4.160551000     -2.486727000     -0.892701000
C        2.764368000     -2.744127000     -0.286492000
C        2.563029000     -3.987944000      0.309655000
H        3.417435000     -4.638752000      0.316265000
C        1.382027000     -4.499830000      0.886521000
C        1.377919000     -5.903963000      1.523905000
C        0.994414000     -5.727722000      2.998038000
H        0.038348000     -5.220190000      3.087665000
H        1.741916000     -5.137703000      3.528647000
H        0.922504000     -6.699226000      3.487175000
C        0.302888000     -6.730949000      0.811052000
H        0.554692000     -6.875665000     -0.240001000
H       -0.662041000     -6.235407000      0.863076000
H        0.215276000     -7.714440000      1.273179000
C        2.708073000     -6.643960000      1.441892000
H        2.615036000     -7.618497000      1.921671000
H        3.506821000     -6.107136000      1.952170000
H        3.014296000     -6.818409000      0.411069000
C       -4.685879000     -2.467581000     -0.516631000
H       -5.023596000     -1.572801000     -1.038612000
H       -4.355074000     -2.171473000      0.473598000
H       -5.535561000     -3.142427000     -0.415586000
C       -4.062765000     -3.592117000     -2.654039000
H       -4.412675000     -2.743743000     -3.241151000
H       -4.904057000     -4.272983000     -2.531580000
H       -3.300459000     -4.117616000     -3.227795000
C       -3.553001000     -3.163239000     -1.283427000
C       -3.086288000     -4.399928000     -0.503794000
H       -3.914272000     -5.098470000     -0.383847000
H       -2.716223000     -4.126815000      0.479809000
H       -2.282429000     -4.914431000     -1.029177000
C       -2.382142000     -2.186835000     -1.340017000
C       -1.800782000     -1.787289000     -2.547361000
H       -2.202832000     -2.197229000     -3.453395000
C       -0.755727000     -0.869301000     -2.659578000
C       -0.170179000     -0.487936000     -4.014802000
C       -0.142730000      1.040626000     -4.108140000
H       -1.150932000      1.449540000     -4.092287000
H        0.334475000      1.343674000     -5.039783000
H        0.411960000      1.467498000     -3.281164000
C        1.261298000     -1.034525000     -4.061939000
H        1.866306000     -0.600200000     -3.274540000
H        1.723085000     -0.787095000     -5.017208000
H        1.275802000     -2.117642000     -3.946612000
C       -0.956058000     -1.046168000     -5.196408000
H       -0.945835000     -2.134817000     -5.224201000
H       -0.507704000     -0.694780000     -6.124782000
H       -1.991667000     -0.709947000     -5.185226000
C       -4.057184000      2.213993000     -3.518127000
H       -3.774434000      1.196624000     -3.777337000
H       -3.142719000      2.792429000     -3.412495000
H       -4.632420000      2.631546000     -4.344151000
C       -5.248050000      3.708255000     -1.924869000
H       -4.351758000      4.296850000     -1.734594000
H       -5.894467000      3.794837000     -1.054523000
H       -5.769952000      4.153933000     -2.772170000
C       -4.889363000      2.251946000     -2.241260000
C       -6.167002000      1.433845000     -2.455769000
H       -6.725254000      1.831876000     -3.303316000
H       -6.822051000      1.455052000     -1.587975000
H       -5.930940000      0.392055000     -2.670044000
C       -4.090564000      1.654924000     -1.070965000
C       -4.687580000      1.618556000      0.198306000
H       -5.685814000      2.009726000      0.271495000
C       -4.104468000      1.135723000      1.370207000
C       -4.874010000      1.145665000      2.699356000
C       -4.005781000      1.861283000      3.738902000
H       -3.872426000      2.911901000      3.480072000
H       -3.023621000      1.403004000      3.803098000
H       -4.478381000      1.815456000      4.719624000
C       -6.232551000      1.832880000      2.630174000
H       -6.697311000      1.820499000      3.615790000
H       -6.913106000      1.326375000      1.947388000
H       -6.146252000      2.874140000      2.321896000
C       -5.075654000     -0.316134000      3.116843000
H       -5.560392000     -0.364449000      4.091908000
H       -4.125207000     -0.838169000      3.176838000
H       -5.706324000     -0.842957000      2.401527000
C        0.825976000      4.546235000      0.580534000
H        0.679055000      5.625573000      0.546083000
H        0.822332000      4.160532000     -0.433767000
H        1.807457000      4.350536000      1.008126000
C       -1.648400000      4.206004000      0.778626000
H       -2.455029000      3.722764000      1.327612000
H       -1.689586000      3.856337000     -0.248592000
H       -1.825022000      5.281055000      0.788656000
C       -0.251590000      4.435107000      2.832100000
H        0.701238000      4.242188000      3.323185000
H       -1.046571000      4.012036000      3.444319000
H       -0.393802000      5.514824000      2.812670000
C       -0.283934000      3.891249000      1.409567000
C       -0.097232000      2.382286000      1.328068000
C        0.060365000      1.582158000      2.462337000
H        0.096274000      2.058866000      3.422428000
C        0.135521000      0.194492000      2.408777000
C        0.270742000     -0.680712000      3.644380000
C       -0.932178000     -1.632060000      3.687069000
H       -1.864695000     -1.075585000      3.751675000
H       -0.856587000     -2.277498000      4.561337000
H       -0.977615000     -2.267125000      2.808154000
C        0.314876000      0.119919000      4.941503000
H        1.171977000      0.790407000      4.977424000
H        0.399041000     -0.562117000      5.786272000
H       -0.590008000      0.708304000      5.085802000
C        1.565582000     -1.493803000      3.509178000
H        1.563528000     -2.102504000      2.611106000
H        1.672349000     -2.156579000      4.367235000
H        2.434205000     -0.840024000      3.470144000
C        5.343230000      0.787860000      2.441369000
H        5.921420000      0.901121000      3.358026000
H        6.034257000      0.532575000      1.638165000
H        4.652818000     -0.040953000      2.569972000
C        3.637787000      2.418419000      3.278081000
H        4.193636000      2.516269000      4.210364000
H        2.886859000      1.643948000      3.396364000
H        3.118866000      3.359248000      3.096280000
C        4.590619000      2.086247000      2.127007000
C        5.598762000      3.219648000      1.976568000
H        5.115335000      4.165762000      1.736917000
H        6.341045000      3.008407000      1.208295000
H        6.134604000      3.355817000      2.915449000
C        3.742807000      1.826542000      0.872864000
C        3.985661000      2.531415000     -0.309797000
H        4.769686000      3.261879000     -0.290765000
C        3.306700000      2.363462000     -1.521639000
C        3.988451000      2.198241000     -3.894455000
H        4.237505000      2.739314000     -4.806927000
H        3.128545000      1.566327000     -4.091191000
H        4.831910000      1.554484000     -3.644580000
C        3.696679000      3.185205000     -2.758607000
C        2.495916000      4.062226000     -3.132047000
H        2.287464000      4.792476000     -2.350858000
H        1.603732000      3.461944000     -3.279619000
H        2.701294000      4.607332000     -4.053397000
C        4.915373000      4.077889000     -2.555439000
H        5.800895000      3.504364000     -2.285204000
H        4.747642000      4.833552000     -1.789392000
H        5.137092000      4.604202000     -3.483275000

163
LiMnCo(thd)5
Mn       1.391355000     -0.274751000      0.384999000
Co      -1.608120000     -0.314865000      0.059939000
Li      -0.081659000      2.139938000     -0.390216000
O        1.778187000      1.831989000      0.410895000
O        0.243254000      3.872367000     -0.972773000
O       -1.979620000      1.677047000      0.238308000
O       -0.287352000      0.180225000      1.696169000
O       -2.839941000     -1.144693000      1.344616000
O       -2.810263000     -0.582626000     -1.453345000
O       -0.265051000     -1.873694000     -0.136720000
O        0.038027000      0.434191000     -1.299051000
O        2.770606000     -0.935151000     -1.005178000
O        2.275856000     -1.580873000      1.697926000
C        4.236512000      1.034070000      1.406055000
H        4.168001000      0.316569000      0.595982000
H        3.488594000      0.781802000      2.148683000
H        5.212804000      0.907536000      1.872265000
C        4.273667000      3.412849000      2.100880000
H        5.244691000      3.242769000      2.567177000
H        3.505888000      3.242531000      2.854366000
H        4.221945000      4.457054000      1.802162000
C        5.185749000      2.716462000     -0.133922000
H        6.158000000      2.449758000      0.281281000
H        5.237688000      3.756995000     -0.443992000
H        5.020532000      2.110422000     -1.022222000
C        4.090471000      2.462387000      0.909456000
C        2.696767000      2.723901000      0.298457000
C        2.510579000      3.962887000     -0.313189000
H        3.371115000      4.605314000     -0.318552000
C        1.343248000      4.481721000     -0.910681000
C        1.363554000      5.881496000     -1.557534000
C        0.997393000      5.700925000     -3.035431000
H        0.036244000      5.204987000     -3.134934000
H        1.744156000      5.097956000     -3.552279000
H        0.944525000      6.670059000     -3.531583000
C        0.289035000      6.725409000     -0.863904000
H        0.524420000      6.866772000      0.191370000
H       -0.682545000      6.245447000     -0.933015000
H        0.225497000      7.709755000     -1.327945000
C        2.700805000      6.607165000     -1.462537000
H        2.624250000      7.579840000     -1.948976000
H        3.499890000      6.059037000     -1.959905000
H        2.996054000      6.784390000     -0.429032000
C       -4.660187000      2.498481000      0.543267000
H       -5.028125000      1.618499000      1.069724000
H       -4.345328000      2.186275000     -0.446970000
H       -5.484306000      3.204384000      0.443038000
C       -3.992092000      3.621841000      2.667552000
H       -4.380890000      2.797167000      3.263709000
H       -4.801859000      4.337994000      2.534921000
H       -3.208036000      4.119405000      3.236645000
C       -3.499363000      3.155137000      1.303250000
C       -2.981229000      4.361511000      0.510571000
H       -3.778974000      5.093100000      0.382199000
H       -2.622479000      4.064417000     -0.469952000
H       -2.156753000      4.848110000      1.030019000
C       -2.375994000      2.125335000      1.378236000
C       -1.829504000      1.708534000      2.587903000
H       -2.225995000      2.136350000      3.487801000
C       -0.784243000      0.786314000      2.707489000
C       -0.171935000      0.459951000      4.067512000
C       -0.109137000     -1.063106000      4.209817000
H       -1.107868000     -1.494688000      4.217609000
H        0.382155000     -1.325137000      5.146696000
H        0.446522000     -1.503751000      3.390693000
C        1.245620000      1.040727000      4.075017000
H        1.848296000      0.592861000      3.293672000
H        1.727961000      0.840646000      5.031445000
H        1.230867000      2.118697000      3.920162000
C       -0.953896000      1.038824000      5.241893000
H       -0.960812000      2.127751000      5.239712000
H       -0.488897000      0.720278000      6.173876000
H       -1.983903000      0.685565000      5.252985000
C       -3.957016000     -2.210995000      3.492649000
H       -3.688522000     -1.196999000      3.777290000
H       -3.035091000     -2.775235000      3.374894000
H       -4.529593000     -2.655967000      4.306249000
C       -5.135652000     -3.680778000      1.870281000
H       -4.236231000     -4.261785000      1.672241000
H       -5.780153000     -3.757805000      0.997622000
H       -5.657366000     -4.143513000      2.708594000
C       -4.785593000     -2.228627000      2.212798000
C       -6.068767000     -1.422682000      2.439933000
H       -6.630114000     -1.843338000      3.274376000
H       -6.717400000     -1.427167000      1.566979000
H       -5.838905000     -0.385131000      2.679760000
C       -3.990168000     -1.601226000      1.056651000
C       -4.571783000     -1.570100000     -0.218891000
H       -5.561929000     -1.979344000     -0.305015000
C       -3.985734000     -1.075888000     -1.382909000
C       -4.746989000     -1.079050000     -2.716861000
C       -3.855226000     -1.738946000     -3.772708000
H       -3.671002000     -2.785443000     -3.529834000
H       -2.894998000     -1.237784000     -3.837250000
H       -4.337136000     -1.700686000     -4.749237000
C       -6.081886000     -1.813449000     -2.668137000
H       -6.541446000     -1.797149000     -3.656076000
H       -6.783284000     -1.344181000     -1.980033000
H       -5.961865000     -2.857110000     -2.379501000
C       -4.999248000      0.384720000     -3.098449000
H       -5.478203000      0.441503000     -4.075999000
H       -4.068352000      0.943117000     -3.136873000
H       -5.653744000      0.869468000     -2.374869000
C        0.817601000     -4.485545000     -0.527533000
H        0.712745000     -5.569166000     -0.476029000
H        0.786362000     -4.084076000      0.479989000
H        1.796177000     -4.258728000     -0.946548000
C       -1.664137000     -4.255545000     -0.761270000
H       -2.488075000     -3.825450000     -1.328719000
H       -1.734218000     -3.887301000      0.257572000
H       -1.788235000     -5.338047000     -0.750690000
C       -0.230335000     -4.456365000     -2.793820000
H        0.720677000     -4.229601000     -3.273002000
H       -1.032865000     -4.081273000     -3.427299000
H       -0.324382000     -5.540820000     -2.756295000
C       -0.307588000     -3.890735000     -1.381457000
C       -0.183285000     -2.373696000     -1.323163000
C       -0.016986000     -1.590268000     -2.463276000
H        0.031700000     -2.078294000     -3.417037000
C        0.083229000     -0.203161000     -2.419271000
C        0.249796000      0.657065000     -3.662906000
C       -0.938147000      1.625677000     -3.730651000
H       -1.877836000      1.083320000     -3.801829000
H       -0.840789000      2.260613000     -4.610410000
H       -0.985050000      2.269462000     -2.858067000
C        0.298647000     -0.156995000     -4.951645000
H        1.144243000     -0.842392000     -4.968070000
H        0.407211000      0.515436000     -5.801371000
H       -0.613632000     -0.731464000     -5.104983000
C        1.553188000      1.454298000     -3.520726000
H        1.550951000      2.067992000     -2.626141000
H        1.675736000      2.110694000     -4.381635000
H        2.413235000      0.790217000     -3.471282000
C        5.268850000     -0.770191000     -2.436988000
H        5.848173000     -0.873013000     -3.354235000
H        5.958566000     -0.523091000     -1.630077000
H        4.578471000      0.059856000     -2.558073000
C        3.562553000     -2.388940000     -3.293010000
H        4.117515000     -2.478392000     -4.226490000
H        2.813796000     -1.611531000     -3.401834000
H        3.040610000     -3.329655000     -3.120571000
C        4.515578000     -2.071898000     -2.138487000
C        5.521990000     -3.208774000     -2.003280000
H        5.037073000     -4.154968000     -1.767129000
H        6.271226000     -3.006770000     -1.239255000
H        6.050949000     -3.338780000     -2.946904000
C        3.669771000     -1.826699000     -0.879894000
C        3.932371000     -2.527433000      0.300494000
H        4.729342000     -3.243641000      0.277141000
C        3.255937000     -2.370469000      1.515087000
C        3.963432000     -2.175898000      3.877688000
H        4.233988000     -2.704835000      4.791134000
H        3.095484000     -1.557327000      4.080153000
H        4.791785000     -1.519255000      3.611492000
C        3.675048000     -3.176797000      2.753235000
C        2.496180000     -4.073768000      3.147751000
H        2.289349000     -4.810695000      2.372414000
H        1.595594000     -3.489611000      3.306708000
H        2.724732000     -4.611594000      4.067984000
C        4.907632000     -4.048275000      2.541760000
H        5.779481000     -3.460712000      2.257796000
H        4.745168000     -4.812119000      1.782773000
H        5.149581000     -4.564032000      3.470499000

65
Co(thd)2
Co      -0.000675000      0.062428000     -0.006236000
O        1.074796000      1.082055000     -1.214697000
O        1.409928000     -0.947961000      0.797730000
C        2.332141000      1.566668000     -3.700115000
H        2.513477000      0.540629000     -4.019691000
H        2.736491000      2.232330000     -4.462139000
H        1.258449000      1.718234000     -3.643071000
C        2.726898000      3.296982000     -1.928677000
H        1.660557000      3.482920000     -1.838411000
H        3.136484000      3.983309000     -2.669272000
H        3.193837000      3.520648000     -0.969510000
C        4.504396000      1.645508000     -2.486534000
H        5.033384000      1.857483000     -1.558543000
H        4.891543000      2.326787000     -3.243303000
H        4.753643000      0.633371000     -2.801940000
C        2.999789000      1.847132000     -2.348513000
C        2.343723000      0.934703000     -1.305764000
C        3.103826000      0.043673000     -0.541300000
H        4.159427000      0.032690000     -0.729184000
C        2.635937000     -0.827378000      0.447788000
C        3.594371000     -1.736506000      1.225483000
O       -1.083319000      1.072689000      1.203943000
O       -1.403310000     -0.961037000     -0.807419000
C       -2.332438000      1.546396000      3.693345000
H       -1.261432000      1.713311000      3.629746000
H       -2.741866000      2.207091000      4.456959000
H       -2.496957000      0.518220000      4.015141000
C       -2.763165000      3.268374000      1.922066000
H       -3.236530000      3.483258000      0.964065000
H       -3.180542000      3.949977000      2.662715000
H       -1.700055000      3.470421000      1.827750000
C       -4.512964000      1.592015000      2.494181000
H       -4.744572000      0.575592000      2.809251000
H       -4.904010000      2.265893000      3.255559000
H       -5.052617000      1.797965000      1.570964000
C       -3.012449000      1.815424000      2.345596000
C       -2.350224000      0.911604000      1.299304000
C       -3.103630000      0.014330000      0.535467000
H       -4.158562000     -0.007250000      0.726144000
C       -2.629729000     -0.851686000     -0.455161000
C       -3.581073000     -1.769881000     -1.230879000
C       -3.111694000     -3.214075000     -1.019460000
H       -3.184154000     -3.499237000      0.029944000
H       -3.734780000     -3.896553000     -1.596907000
H       -2.079587000     -3.339573000     -1.333699000
C       -3.467120000     -1.403010000     -2.716007000
H       -4.094085000     -2.064842000     -3.313041000
H       -3.796560000     -0.379048000     -2.891650000
H       -2.441493000     -1.493520000     -3.061612000
C       -5.039137000     -1.654097000     -0.801890000
H       -5.434352000     -0.652299000     -0.963003000
H       -5.644251000     -2.339882000     -1.393612000
H       -5.179900000     -1.916822000      0.245475000
C        3.137418000     -3.184972000      1.016272000
H        2.106248000     -3.318604000      1.330214000
H        3.212865000     -3.471294000     -0.032597000
H        3.765999000     -3.861025000      1.595297000
C        3.476094000     -1.368230000      2.709957000
H        3.796838000     -0.341318000      2.884405000
H        2.450892000     -1.466830000      3.054657000
H        4.107911000     -2.024016000      3.308556000
C        5.051745000     -1.608899000      0.797361000
H        5.662262000     -2.289143000      1.389938000
H        5.195329000     -1.871093000     -0.249766000
H        5.438375000     -0.603704000      0.958096000

65
Mn(thd)2
Mn      -0.004289000      0.026845000     -0.028565000
O        1.208217000      1.038327000     -1.262086000
O        1.549372000     -0.977663000      0.741932000
C        2.548422000      1.521860000     -3.731790000
H        2.800491000      0.503492000     -4.027428000
H        2.948308000      2.199104000     -4.485965000
H        1.466211000      1.614747000     -3.723805000
C        2.767827000      3.298373000     -1.978265000
H        1.689975000      3.425109000     -1.939120000
H        3.171797000      3.993007000     -2.714042000
H        3.178669000      3.564678000     -1.004358000
C        4.656377000      1.738317000     -2.420705000
H        5.123245000      1.985783000     -1.468499000
H        5.044753000      2.434404000     -3.163257000
H        4.978276000      0.739754000     -2.712757000
C        3.138357000      1.858660000     -2.356871000
C        2.478939000      0.928200000     -1.332148000
C        3.246164000      0.046950000     -0.561044000
H        4.304580000      0.057683000     -0.731126000
C        2.776217000     -0.842409000      0.412611000
C        3.742264000     -1.746290000      1.187527000
O       -1.211564000      1.044234000      1.206384000
O       -1.560924000     -0.984914000     -0.782180000
C       -2.457554000      1.535859000      3.704721000
H       -1.382591000      1.676772000      3.643105000
H       -2.851923000      2.206610000      4.467484000
H       -2.648239000      0.512184000      4.026634000
C       -2.841945000      3.268782000      1.934714000
H       -3.309987000      3.497526000      0.977208000
H       -3.242233000      3.958955000      2.676778000
H       -1.774097000      3.444082000      1.841197000
C       -4.633068000      1.633209000      2.497398000
H       -4.890053000      0.624010000      2.816026000
H       -5.014022000      2.319611000      3.252802000
H       -5.161858000      1.846413000      1.569563000
C       -3.127314000      1.821395000      2.355094000
C       -2.476914000      0.905078000      1.312192000
C       -3.246206000      0.011067000      0.557986000
H       -4.300401000      0.002237000      0.752760000
C       -2.783168000     -0.866319000     -0.429603000
C       -3.751753000     -1.777277000     -1.192757000
C       -3.290147000     -3.224709000     -0.985865000
H       -3.356509000     -3.510400000      0.063855000
H       -3.922158000     -3.902422000     -1.559107000
H       -2.261407000     -3.356305000     -1.308462000
C       -3.647361000     -1.412455000     -2.679399000
H       -4.282347000     -2.071690000     -3.270744000
H       -3.972777000     -0.386977000     -2.853952000
H       -2.624716000     -1.509438000     -3.032196000
C       -5.205261000     -1.651705000     -0.751729000
H       -5.595854000     -0.647920000     -0.911739000
H       -5.820630000     -2.335150000     -1.335703000
H       -5.338201000     -1.910178000      0.297755000
C        3.301928000     -3.197590000      0.960921000
H        2.268690000     -3.342748000      1.262640000
H        3.392122000     -3.474621000     -0.089341000
H        3.930212000     -3.872583000      1.541473000
C        3.605376000     -1.394778000      2.674705000
H        3.912582000     -0.366115000      2.862988000
H        2.577826000     -1.509370000      3.007495000
H        4.238539000     -2.049475000      3.273004000
C        5.202082000     -1.598836000      0.774504000
H        5.815422000     -2.277412000      1.366109000
H        5.357565000     -1.848735000     -0.273888000
H        5.574509000     -0.590511000      0.948696000

33
Li(thd)
Li      -0.000344000     -2.760302000      0.006849000
O       -1.429588000     -1.638125000      0.001810000
O        1.429247000     -1.638592000      0.008525000
C       -3.344918000      0.074860000     -1.256737000
H       -2.803924000      0.346366000     -2.163567000
H       -4.301840000      0.596523000     -1.268422000
H       -3.533986000     -0.994731000     -1.280615000
C       -3.349610000      0.079942000      1.245997000
H       -3.538688000     -0.989553000      1.273596000
H       -4.306675000      0.601514000      1.252028000
H       -2.812062000      0.355343000      2.153699000
C       -2.324521000      1.968338000     -0.007156000
H       -1.782058000      2.301696000      0.876439000
H       -3.287427000      2.479251000     -0.009893000
H       -1.778565000      2.298653000     -0.889737000
C       -2.548091000      0.460068000     -0.004687000
C       -1.255569000     -0.376610000     -0.000346000
C        0.000151000      0.254679000      0.001613000
H        0.000319000      1.327298000     -0.000403000
C        1.255659000     -0.377020000      0.006020000
C        2.548456000      0.459230000      0.008505000
C        3.352271000      0.073017000     -1.238758000
H        3.540725000     -0.996706000     -1.261196000
H        2.816779000      0.344672000     -2.148810000
H        4.309666000      0.593962000     -1.245128000
C        3.342728000      0.079581000      1.263960000
H        2.799924000      0.355335000      2.168414000
H        3.531547000     -0.989928000      1.293060000
H        4.299731000      0.601112000      1.275197000
C        2.325390000      1.967585000      0.003685000
H        3.288487000      2.478142000      0.005180000
H        1.783923000      2.297133000     -0.881934000
H        1.778691000      2.301985000      0.884269000
