77
[MnBr2{O=P(NMe2)2(2-Naph)}2]-sextet
Br       0.020423000     -0.098843000      3.048835000
Br       1.225381000     -2.605660000     -0.288978000
O        1.278461000      1.121919000     -0.188187000
O       -1.647209000     -0.408994000     -0.218185000
P        2.443850000      2.049942000      0.136047000
P       -2.815587000     -1.372757000     -0.027562000
N        2.625031000      2.561769000      1.704336000
N        2.202787000      3.460850000     -0.729721000
N       -2.671360000     -2.632340000     -1.103707000
N       -3.006143000     -2.103326000      1.450322000
C        1.478428000      3.409161000     -1.987678000
H        2.162442000      3.346153000     -2.855143000
H        0.866681000      4.319957000     -2.099738000
H        0.812420000      2.537945000     -1.996879000
C        3.098958000      4.591343000     -0.592466000
H        3.920532000      4.568668000     -1.334420000
H        3.534955000      4.612629000      0.415999000
H        2.537725000      5.529394000     -0.738833000
C       -3.579800000     -1.372149000      2.575124000
H       -2.789802000     -0.887126000      3.173981000
H       -4.138095000     -2.073978000      3.216524000
H       -4.280492000     -0.600892000      2.227523000
C       -2.081923000     -3.161136000      1.858188000
H       -1.325528000     -2.767753000      2.559069000
H       -1.552766000     -3.571576000      0.987142000
H       -2.642729000     -3.971842000      2.353822000
C       -3.595304000     -3.747760000     -1.107117000
H       -4.065929000     -3.864415000     -0.120940000
H       -3.050021000     -4.679661000     -1.331943000
H       -4.391583000     -3.625910000     -1.866439000
C       -1.867296000     -2.497179000     -2.306695000
H       -1.176161000     -1.652942000     -2.205208000
H       -2.501732000     -2.349286000     -3.200611000
H       -1.255353000     -3.402920000     -2.446321000
C        3.347146000      1.762742000      2.690984000
H        4.136003000      1.166933000      2.213591000
H        2.664314000      1.081422000      3.226864000
H        3.824384000      2.439064000      3.419138000
C        1.559568000      3.371833000      2.289362000
H        1.996377000      4.095638000      2.997328000
H        0.831340000      2.737471000      2.823857000
H        1.034463000      3.930041000      1.502263000
C        3.995129000      1.250582000     -0.317833000
H        2.981201000     -0.543922000     -0.932919000
C        3.938188000     -0.021814000     -0.837636000
C        6.405499000      1.284229000     -0.588392000
C        5.122789000     -0.699045000     -1.241037000
C        5.255369000      1.910994000     -0.190152000
C        6.374238000     -0.037690000     -1.124909000
C        5.072742000     -2.028360000     -1.745791000
H        5.306783000      2.915314000      0.240223000
H        8.517074000     -0.213576000     -1.448753000
H        7.370758000      1.789996000     -0.489568000
C        6.226661000     -2.662927000     -2.132448000
H        4.100075000     -2.528046000     -1.799736000
H        6.187447000     -3.685425000     -2.517356000
C        7.476464000     -2.000218000     -2.029339000
H        8.387799000     -2.518206000     -2.341220000
C        7.551470000     -0.720861000     -1.535755000
C       -4.344453000     -0.452254000     -0.322600000
H       -3.265494000      1.297025000     -0.900850000
C       -4.252426000      0.838512000     -0.787339000
C       -6.763332000     -0.363480000     -0.474780000
C       -5.419573000      1.582157000     -1.120869000
C       -5.625859000     -1.058921000     -0.163438000
C       -6.694144000      0.973673000     -0.964543000
C       -5.343726000      2.917760000     -1.606136000
H       -5.699105000     -2.079306000      0.223999000
H       -8.839347000      1.248184000     -1.176740000
H       -7.745712000     -0.828050000     -0.347432000
C       -6.483899000      3.612308000     -1.922281000
H       -4.359029000      3.379900000     -1.723142000
H       -6.416534000      4.637455000     -2.296230000
C       -7.756010000      3.004791000     -1.766309000
H       -8.658017000      3.568022000     -2.020953000
C       -7.859030000      1.718542000     -1.298766000
Mn       0.257445000     -0.479906000      0.595764000
77
[MnBr2{O=P(NMe2)2(2-Naph)}2]-sextet
Br       0.102774000     -0.213050000      3.125213000
Br       1.199633000     -2.578163000     -0.328650000
O        1.277890000      1.141640000     -0.096670000
O       -1.655685000     -0.359738000     -0.126428000
P        2.465879000      2.040434000      0.227839000
P       -2.812278000     -1.346326000      0.014295000
N        2.710123000      2.473371000      1.811295000
N        2.212170000      3.493382000     -0.561163000
N       -2.653880000     -2.550612000     -1.125301000
N       -2.987210000     -2.149808000      1.456359000
C        1.433926000      3.511790000     -1.787375000
H        2.078770000      3.483249000     -2.686163000
H        0.830041000      4.433833000     -1.828405000
H        0.756332000      2.649769000     -1.809227000
C        3.128711000      4.605058000     -0.406556000
H        3.922077000      4.606329000     -1.178856000
H        3.601669000      4.574409000      0.584847000
H        2.575539000      5.555623000     -0.488787000
C       -3.494760000     -1.452702000      2.634657000
H       -2.664270000     -1.057307000      3.244112000
H       -4.088541000     -2.153376000      3.245203000
H       -4.145495000     -0.616468000      2.347158000
C       -2.081796000     -3.249941000      1.788915000
H       -1.287565000     -2.905744000      2.473768000
H       -1.599452000     -3.643970000      0.884359000
H       -2.649268000     -4.059384000      2.278676000
C       -3.629288000     -3.617042000     -1.217690000
H       -4.079618000     -3.816815000     -0.235176000
H       -3.132365000     -4.541624000     -1.554187000
H       -4.439961000     -3.381608000     -1.934669000
C       -1.856453000     -2.341880000     -2.322502000
H       -1.135540000     -1.533182000     -2.158956000
H       -2.492643000     -2.099915000     -3.194861000
H       -1.276956000     -3.252769000     -2.542637000
C        3.451365000      1.614471000      2.731276000
H        4.207160000      1.024790000      2.196255000
H        2.774191000      0.922981000      3.261381000
H        3.971728000      2.245481000      3.470441000
C        1.680205000      3.270460000      2.472791000
H        2.154609000      3.949539000      3.200506000
H        0.958740000      2.622317000      2.999879000
H        1.139114000      3.876978000      1.733778000
C        3.989569000      1.246161000     -0.319969000
H        2.929100000     -0.503127000     -0.984504000
C        3.895936000      0.002142000     -0.899603000
C        6.388974000      1.263079000     -0.676521000
C        5.055425000     -0.668661000     -1.379373000
C        5.263010000      1.883322000     -0.205500000
C        6.319497000     -0.029504000     -1.277012000
C        4.968127000     -1.970255000     -1.947206000
H        5.344614000      2.863947000      0.272145000
H        8.446145000     -0.214786000     -1.689663000
H        7.364170000      1.751414000     -0.588070000
C        6.097836000     -2.598589000     -2.408307000
H        3.987445000     -2.455168000     -1.988508000
H        6.029956000     -3.599845000     -2.841909000
C        7.359767000     -1.957095000     -2.319470000
H        8.251494000     -2.469322000     -2.691680000
C        7.471032000     -0.705404000     -1.765487000
C       -4.350412000     -0.439834000     -0.253362000
H       -3.282871000      1.315849000     -1.038073000
C       -4.271053000      0.882886000     -0.864038000
C       -6.775863000     -0.277913000     -0.343068000
C       -5.424977000      1.593502000     -1.207747000
C       -5.574484000     -0.987634000     -0.004871000
C       -6.728275000      0.998399000     -0.944901000
C       -5.381429000      2.873055000     -1.799662000
H       -5.657806000     -1.971493000      0.467135000
H       -8.859976000      1.265232000     -1.094162000
H       -7.747123000     -0.733935000     -0.133546000
C       -6.589826000      3.581386000     -2.144860000
H       -4.409210000      3.332440000     -1.996935000
H       -6.512522000      4.570472000     -2.603726000
C       -7.802367000      3.023394000     -1.901941000
H       -8.725691000      3.548424000     -2.158029000
C       -7.880458000      1.710309000     -1.290746000
Mn       0.262320000     -0.479988000      0.653064000
77
[ZnBr2{O=P(NMe2)2(2-Naph)}2]-singlet
Zn       0.278199000     -0.594377000      0.599066000
Br       0.047475000     -0.334727000      2.964089000
Br       1.247820000     -2.579065000     -0.325819000
O        1.161481000      1.018429000     -0.156901000
O       -1.551668000     -0.415169000     -0.207477000
P        2.257494000      2.016692000      0.187446000
P       -2.715325000     -1.396149000     -0.116306000
N        2.402994000      2.529830000      1.759637000
N        1.921191000      3.414690000     -0.667967000
N       -2.544112000     -2.567964000     -1.285148000
N       -2.943231000     -2.242083000      1.293412000
C        1.187384000      3.327658000     -1.918382000
H        1.863660000      3.330333000     -2.794135000
H        0.506450000      4.190737000     -2.009134000
H        0.589863000      2.408120000     -1.933401000
C        2.733575000      4.605178000     -0.521844000
H        3.552142000      4.650043000     -1.266193000
H        3.170351000      4.648611000      0.485671000
H        2.105240000      5.501551000     -0.657094000
C       -3.541151000     -1.597710000      2.457384000
H       -2.764873000     -1.161567000      3.109379000
H       -4.114151000     -2.345283000      3.030617000
H       -4.233379000     -0.800538000      2.154169000
C       -2.035176000     -3.334394000      1.640286000
H       -1.281819000     -2.997327000      2.372712000
H       -1.500600000     -3.691640000      0.749730000
H       -2.611367000     -4.168882000      2.074960000
C       -3.460737000     -3.683354000     -1.397388000
H       -3.950146000     -3.879725000     -0.433319000
H       -2.905883000     -4.592208000     -1.684935000
H       -4.242744000     -3.504709000     -2.160418000
C       -1.723979000     -2.323270000     -2.459544000
H       -1.038725000     -1.489331000     -2.269862000
H       -2.345590000     -2.096651000     -3.346190000
H       -1.107123000     -3.211526000     -2.671659000
C        3.188927000      1.788185000      2.741205000
H        4.017555000      1.253305000      2.259180000
H        2.563271000      1.056524000      3.280092000
H        3.618141000      2.498468000      3.467188000
C        1.284121000      3.258757000      2.349875000
H        1.669254000      4.006522000      3.063035000
H        0.601654000      2.571477000      2.879102000
H        0.720993000      3.784183000      1.566494000
C        3.863211000      1.333329000     -0.267911000
H        2.975175000     -0.523000000     -0.888848000
C        3.894758000      0.062741000     -0.793719000
C        6.264321000      1.538854000     -0.545063000
C        5.122903000     -0.526516000     -1.204682000
C        5.073895000      2.080625000     -0.140631000
C        6.324962000      0.220971000     -1.088801000
C        5.165494000     -1.852420000     -1.718751000
H        5.054958000      3.084364000      0.293759000
H        8.473724000      0.198807000     -1.421757000
H        7.191934000      2.110892000     -0.446869000
C        6.359670000     -2.401940000     -2.113059000
H        4.229472000     -2.417389000     -1.775926000
H        6.391682000     -3.421816000     -2.505549000
C        7.559991000     -1.653145000     -2.009544000
H        8.504265000     -2.103596000     -2.328135000
C        7.545872000     -0.374764000     -1.508099000
C       -4.238280000     -0.453464000     -0.372092000
H       -3.148962000      1.344392000     -0.742291000
C       -4.137480000      0.877023000     -0.703801000
C       -6.652224000     -0.351572000     -0.584059000
C       -5.297441000      1.649420000     -0.994436000
C       -5.521555000     -1.073601000     -0.310576000
C       -6.573902000      1.027839000     -0.935760000
C       -5.212772000      3.027304000     -1.339899000
H       -5.602636000     -2.127695000     -0.029662000
H       -8.713225000      1.321323000     -1.179477000
H       -7.636181000     -0.827103000     -0.531479000
C       -6.345994000      3.749919000     -1.615559000
H       -4.226718000      3.499274000     -1.381845000
H       -6.271659000      4.808239000     -1.879574000
C       -7.619905000      3.129102000     -1.557757000
H       -8.516410000      3.714697000     -1.779195000
C       -7.731462000      1.802010000     -1.226092000
77
[ZnBr2{O=P(NMe2)2(2-Naph)}2]-triplet
Zn       0.279213000     -0.590688000      0.654248000
Br       0.118247000     -0.456812000      3.033891000
Br       1.218505000     -2.542228000     -0.370777000
O        1.165563000      1.045231000     -0.046994000
O       -1.565906000     -0.354337000     -0.109207000
P        2.297496000      1.995864000      0.316064000
P       -2.714822000     -1.356807000     -0.070735000
N        2.524447000      2.395898000      1.911064000
N        1.958081000      3.456018000     -0.426922000
N       -2.529860000     -2.461414000     -1.304117000
N       -2.920796000     -2.279528000      1.293758000
C        1.157388000      3.471911000     -1.638447000
H        1.785788000      3.509876000     -2.548488000
H        0.502033000      4.359258000     -1.637637000
H        0.529557000      2.573481000     -1.677212000
C        2.813418000      4.611084000     -0.245946000
H        3.598988000      4.679639000     -1.023340000
H        3.296366000      4.577221000      0.740656000
H        2.208184000      5.531891000     -0.294640000
C       -3.448576000     -1.681657000      2.516211000
H       -2.628499000     -1.357147000      3.179050000
H       -4.070788000     -2.422268000      3.046257000
H       -4.075735000     -0.809595000      2.289002000
C       -2.037110000     -3.416590000      1.548481000
H       -1.245939000     -3.141277000      2.266819000
H       -1.548504000     -3.744053000      0.621345000
H       -2.624151000     -4.252674000      1.965011000
C       -3.500476000     -3.515988000     -1.509913000
H       -3.970185000     -3.802368000     -0.558414000
H       -2.995472000     -4.407253000     -1.917083000
H       -4.297212000     -3.218297000     -2.219357000
C       -1.713887000     -2.141878000     -2.463721000
H       -1.016359000     -1.333012000     -2.219242000
H       -2.338731000     -1.842586000     -3.326527000
H       -1.110184000     -3.019799000     -2.744876000
C        3.325086000      1.564336000      2.804677000
H        4.103355000      1.024981000      2.249240000
H        2.694672000      0.827385000      3.330573000
H        3.821615000      2.209938000      3.547910000
C        1.462831000      3.124707000      2.598780000
H        1.908975000      3.814983000      3.334101000
H        0.782520000      2.429945000      3.120726000
H        0.881214000      3.714660000      1.877391000
C        3.866383000      1.314712000     -0.256780000
H        2.908479000     -0.467900000     -0.979090000
C        3.845256000      0.089047000     -0.880423000
C        6.258698000      1.489882000     -0.618357000
C        5.040844000     -0.492042000     -1.387906000
C        5.099409000      2.023142000     -0.122519000
C        6.264531000      0.218383000     -1.265879000
C        5.030317000     -1.774086000     -2.004632000
H        5.123184000      2.989610000      0.389178000
H        8.396474000      0.177821000     -1.691870000
H        7.203312000      2.032402000     -0.514912000
C        6.193329000     -2.315283000     -2.492475000
H        4.079968000     -2.314226000     -2.063696000
H        6.184160000     -3.301662000     -2.963710000
C        7.414594000     -1.602095000     -2.383329000
H        8.333504000     -2.045216000     -2.777455000
C        7.452286000     -0.367663000     -1.782916000
C       -4.250603000     -0.434080000     -0.294868000
H       -3.173142000      1.373745000     -0.934970000
C       -4.163613000      0.929723000     -0.807945000
C       -6.674825000     -0.264847000     -0.405071000
C       -5.313638000      1.663294000     -1.116818000
C       -5.477352000     -0.997555000     -0.102814000
C       -6.620099000      1.051767000     -0.913822000
C       -5.262922000      2.981018000     -1.616000000
H       -5.566055000     -2.012467000      0.297032000
H       -8.749466000      1.329711000     -1.069273000
H       -7.648606000     -0.733855000     -0.240620000
C       -6.466668000      3.712123000     -1.926502000
H       -4.288326000      3.452389000     -1.768357000
H       -6.383934000      4.730796000     -2.314329000
C       -7.682271000      3.139014000     -1.738906000
H       -8.602468000      3.681063000     -1.969631000
C       -7.767626000      1.786631000     -1.222624000
