48
(2)2
Br      -2.893222000      3.162138000     -0.974661000
Br       2.740934000     -1.979714000     -2.323155000
Al      -1.204783000      1.623831000     -0.754244000
Al       1.280350000     -0.805924000     -1.016029000
C       -1.625387000     -0.156282000     -1.523672000
C       -0.654286000     -1.194450000     -1.385387000
C       -0.923992000     -2.454435000     -1.970629000
H       -0.203086000     -3.258903000     -1.869988000
C       -2.090105000     -2.692693000     -2.670346000
H       -2.273750000     -3.663915000     -3.109379000
C       -3.031056000     -1.679788000     -2.786338000
H       -3.953987000     -1.864327000     -3.321842000
C       -2.804247000     -0.436016000     -2.214956000
H       -3.562300000      0.331474000     -2.317975000
C        0.609305000      2.178618000     -1.313216000
C        1.639936000      1.236060000     -1.028866000
C        2.971057000      1.557001000     -1.371301000
H        3.772111000      0.858467000     -1.156081000
C        3.284397000      2.753948000     -1.981523000
H        4.309994000      2.984261000     -2.236799000
C        2.272080000      3.664656000     -2.256709000
H        2.516256000      4.608442000     -2.728657000
C        0.955140000      3.380481000     -1.926026000
H        0.188580000      4.114124000     -2.146679000
Br      -2.897082000     -3.158702000      0.974077000
Br       2.743333000      1.976128000      2.323164000
Al      -1.206935000     -1.622269000      0.754228000
Al       1.281007000      0.804660000      1.015931000
C       -1.625123000      0.158106000      1.524320000
C       -0.653269000      1.195455000      1.385017000
C       -0.921477000      2.455825000      1.970099000
H       -0.199998000      3.259690000      1.868656000
C       -2.086909000      2.695265000      2.670579000
H       -2.269470000      3.666785000      3.109400000
C       -3.028546000      1.683136000      2.787600000
H       -3.950936000      1.868582000      3.323725000
C       -2.803172000      0.438969000      2.216438000
H       -3.561797000     -0.327852000      2.320257000
C        0.606553000     -2.179315000      1.312857000
C        1.638238000     -1.237796000      1.028885000
C        2.968912000     -1.560193000      1.371736000
H        3.770790000     -0.862500000      1.156907000
C        3.280807000     -2.757510000      1.981966000
H        4.306078000     -2.988890000      2.237588000
C        2.267460000     -3.667183000      2.256750000
H        2.510495000     -4.611248000      2.728728000
C        0.950930000     -3.381590000      1.925674000
H        0.183531000     -4.114448000      2.146020000
48
TS1
Br      -2.779364000      3.053389000     -1.198054000
Br       3.053292000     -2.028619000     -2.092462000
Al      -1.093823000      1.546179000     -0.815186000
Al       1.420481000     -0.870948000     -0.986399000
C       -1.488757000     -0.300631000     -1.459041000
C       -0.437741000     -1.255470000     -1.573603000
C       -0.703935000     -2.475166000     -2.226314000
H        0.076586000     -3.222757000     -2.309909000
C       -1.937505000     -2.737629000     -2.788012000
H       -2.109640000     -3.675295000     -3.300481000
C       -2.961338000     -1.801490000     -2.688800000
H       -3.929740000     -2.009663000     -3.124585000
C       -2.744593000     -0.615726000     -2.017769000
H       -3.558705000      0.094312000     -1.930423000
C        0.726793000      2.067380000     -1.381699000
C        1.765322000      1.191585000     -0.950268000
C        3.103256000      1.516121000     -1.259853000
H        3.910175000      0.872291000     -0.928416000
C        3.415394000      2.648489000     -1.983925000
H        4.446339000      2.882122000     -2.213393000
C        2.394661000      3.489130000     -2.409429000
H        2.637658000      4.380891000     -2.974136000
C        1.070445000      3.203763000     -2.108834000
H        0.297414000      3.886057000     -2.442944000
Br      -3.218297000     -2.844673000      0.864029000
Br       2.769496000      1.776282000      2.462362000
Al      -1.470703000     -1.378300000      0.711604000
Al       1.284942000      0.753414000      1.054397000
C       -1.717771000      0.418963000      1.502409000
C       -0.628054000      1.328748000      1.350465000
C       -0.769057000      2.637802000      1.869377000
H        0.037407000      3.353827000      1.752808000
C       -1.916406000      3.034886000      2.525247000
H       -2.000742000      4.040689000      2.914032000
C       -2.967664000      2.138700000      2.666085000
H       -3.873590000      2.450588000      3.170539000
C       -2.872345000      0.854573000      2.152956000
H       -3.714498000      0.181575000      2.263325000
C        0.277033000     -2.090818000      1.314457000
C        1.447499000     -1.307988000      1.091525000
C        2.687988000     -1.785290000      1.564445000
H        3.590128000     -1.206665000      1.399423000
C        2.787545000     -2.986967000      2.236042000
H        3.747793000     -3.338354000      2.588613000
C        1.642543000     -3.742477000      2.446931000
H        1.714686000     -4.689513000      2.967487000
C        0.407281000     -3.299241000      1.994351000
H       -0.465963000     -3.915271000      2.174616000
48
(2)2-Int 
Br      -2.922983000      2.597062000     -1.409271000
Br       3.514194000     -1.785342000     -1.780574000
Al      -1.117259000      1.316355000     -0.818116000
Al       1.621401000     -0.824601000     -0.926154000
C       -1.280431000     -0.638005000     -1.392050000
C       -0.077402000     -1.287058000     -1.810228000
C       -0.147484000     -2.248634000     -2.810322000
H        0.751420000     -2.756423000     -3.140170000
C       -1.358630000     -2.580047000     -3.409856000
H       -1.383018000     -3.335097000     -4.185905000
C       -2.530919000     -1.953262000     -3.024631000
H       -3.471203000     -2.211060000     -3.492757000
C       -2.487892000     -0.992912000     -2.028975000
H       -3.411603000     -0.506323000     -1.736796000
C        0.653446000      1.970100000     -1.402411000
C        1.763490000      1.277358000     -0.839141000
C        3.065849000      1.742672000     -1.110477000
H        3.923366000      1.240357000     -0.678194000
C        3.277833000      2.837122000     -1.925331000
H        4.283784000      3.181468000     -2.124391000
C        2.189147000      3.494158000     -2.483257000
H        2.353532000      4.353321000     -3.121969000
C        0.893834000      3.069302000     -2.220207000
H        0.063486000      3.613461000     -2.654911000
Br      -3.394777000     -2.703775000      0.904407000
Br       2.634335000      1.727378000      2.622257000
Al      -1.607400000     -1.268875000      0.683053000
Al       1.203697000      0.766824000      1.117023000
C       -1.842119000      0.518733000      1.503217000
C       -0.718547000      1.379929000      1.330177000
C       -0.823650000      2.722314000      1.769586000
H        0.005905000      3.406401000      1.626837000
C       -1.966494000      3.187320000      2.383979000
H       -2.025936000      4.215441000      2.715007000
C       -3.047423000      2.330708000      2.565257000
H       -3.947146000      2.698972000      3.042025000
C       -2.989404000      1.022023000      2.119441000
H       -3.854843000      0.382269000      2.245011000
C        0.123368000     -2.023070000      1.294333000
C        1.340159000     -1.296230000      1.123425000
C        2.527922000     -1.812061000      1.685104000
H        3.460027000     -1.270326000      1.570207000
C        2.540963000     -3.004253000      2.380705000
H        3.463797000     -3.383628000      2.798098000
C        1.356508000     -3.709157000      2.532583000
H        1.356761000     -4.648276000      3.072169000
C        0.169033000     -3.221479000      2.002773000
H       -0.737892000     -3.796423000      2.149433000
48
TS2
Br      -2.450865000      2.775664000     -1.869772000
Br       3.129716000     -2.701800000     -1.457893000
Al      -0.924041000      1.321326000     -0.979763000
Al       1.509842000     -1.181954000     -0.887027000
C       -1.344359000     -0.626242000     -1.329899000
C       -0.293361000     -1.556919000     -1.602691000
C       -0.583923000     -2.688933000     -2.358680000
H        0.195052000     -3.412551000     -2.569001000
C       -1.859651000     -2.917188000     -2.860277000
H       -2.054485000     -3.807059000     -3.445867000
C       -2.885429000     -2.019182000     -2.614223000
H       -3.878684000     -2.200600000     -3.001774000
C       -2.629105000     -0.892768000     -1.854527000
H       -3.441164000     -0.200512000     -1.660120000
C        0.991356000      1.733214000     -1.350952000
C        2.002436000      0.741409000     -1.183138000
C        3.349559000      1.110321000     -1.377657000
H        4.130640000      0.369720000     -1.250174000
C        3.698552000      2.393141000     -1.738425000
H        4.737902000      2.651120000     -1.894451000
C        2.710520000      3.362608000     -1.890654000
H        2.986060000      4.373345000     -2.163623000
C        1.383612000      3.040618000     -1.689573000
H        0.632273000      3.812670000     -1.811235000
Br      -3.477564000     -2.495583000      1.180261000
Br       2.655698000      2.196932000      2.094974000
Al      -1.691892000     -1.092495000      0.825309000
Al       1.149434000      0.938723000      0.929429000
C       -1.898445000      0.782967000      1.415578000
C       -0.763745000      1.608692000      1.164366000
C       -0.845155000      2.985514000      1.472062000
H       -0.001846000      3.636829000      1.270285000
C       -1.983971000      3.528473000      2.029094000
H       -2.025740000      4.584210000      2.261214000
C       -3.082641000      2.713736000      2.275073000
H       -3.981744000      3.141841000      2.700355000
C       -3.041219000      1.364188000      1.965481000
H       -3.917014000      0.753780000      2.152210000
C        0.034453000     -1.813877000      1.481302000
C        1.223710000     -1.050195000      1.284558000
C        2.440688000     -1.530625000      1.814463000
H        3.354041000     -0.962744000      1.670881000
C        2.503129000     -2.721184000      2.512772000
H        3.445753000     -3.073478000      2.908988000
C        1.345332000     -3.463618000      2.685731000
H        1.386952000     -4.404017000      3.221280000
C        0.132125000     -3.015299000      2.178148000
H       -0.752729000     -3.620935000      2.335139000
24
2
Br      -3.937607000      0.000028000     -0.000114000
Br       3.937608000     -0.000038000     -0.000096000
Al      -1.677038000      0.000027000     -0.000012000
Al       1.677058000     -0.000020000     -0.000020000
C       -0.712618000     -1.688581000      0.000063000
C        0.712507000     -1.688555000      0.000027000
C        1.390195000     -2.918362000      0.000063000
H        2.477919000     -2.941679000      0.000047000
C        0.696219000     -4.127055000      0.000107000
H        1.241381000     -5.066559000      0.000122000
C       -0.696296000     -4.127068000      0.000152000
H       -1.241439000     -5.066583000      0.000184000
C       -1.390292000     -2.918385000      0.000140000
H       -2.478014000     -2.941699000      0.000204000
C       -0.712583000      1.688612000      0.000063000
C        0.712542000      1.688535000      0.000043000
C        1.390276000      2.918318000      0.000073000
H        2.478002000      2.941592000      0.000062000
C        0.696347000      4.127036000      0.000118000
H        1.241544000      5.066519000      0.000143000
C       -0.696169000      4.127099000      0.000142000
H       -1.241279000      5.066632000      0.000153000
C       -1.390209000      2.918443000      0.000125000
H       -2.477931000      2.941798000      0.000174000
48
TS3
Br       3.140765000      2.378043000      1.349747000
Br      -3.538622000     -1.619917000      1.886127000
Al       1.304399000      1.161232000      0.731517000
Al      -1.610150000     -0.786517000      0.976283000
C        1.318572000     -0.796915000      1.363928000
C        0.079372000     -1.324664000      1.836892000
C        0.098821000     -2.217543000      2.901211000
H       -0.828188000     -2.635276000      3.276475000
C        1.292620000     -2.593091000      3.508931000
H        1.275800000     -3.291101000      4.336825000
C        2.500193000     -2.081203000      3.066532000
H        3.427442000     -2.371606000      3.541581000
C        2.509046000     -1.192700000      2.005865000
H        3.460847000     -0.799524000      1.667703000
C       -0.417578000      1.924667000      1.343600000
C       -1.625270000      1.314783000      0.896497000
C       -2.855931000      1.885356000      1.273452000
H       -3.784271000      1.442703000      0.932554000
C       -2.910366000      3.008306000      2.076652000
H       -3.865166000      3.433062000      2.355976000
C       -1.729182000      3.586780000      2.517308000
H       -1.765683000      4.468179000      3.145726000
C       -0.499538000      3.053289000      2.152554000
H        0.404762000      3.537203000      2.502370000
Br       3.355058000     -2.625536000     -1.121291000
Br      -2.907149000      1.706516000     -2.454877000
Al       1.541543000     -1.263224000     -0.739797000
Al      -1.304128000      0.781765000     -1.108761000
C        1.738514000      0.580746000     -1.475028000
C        0.566378000      1.388675000     -1.509520000
C        0.671651000      2.695172000     -2.034510000
H       -0.196725000      3.344061000     -2.051848000
C        1.858622000      3.167006000     -2.554002000
H        1.908154000      4.167650000     -2.963530000
C        2.993678000      2.359743000     -2.552752000
H        3.921890000      2.732414000     -2.965877000
C        2.936888000      1.098834000     -2.000620000
H        3.835387000      0.494186000     -1.968850000
C       -0.205860000     -1.994760000     -1.319995000
C       -1.425426000     -1.294920000     -1.071259000
C       -2.628073000     -1.819501000     -1.590297000
H       -3.563345000     -1.300357000     -1.415461000
C       -2.652530000     -2.991620000     -2.319773000
H       -3.587709000     -3.376256000     -2.703542000
C       -1.464821000     -3.668357000     -2.549533000
H       -1.473217000     -4.591061000     -3.116595000
C       -0.262998000     -3.172873000     -2.060728000
H        0.645861000     -3.726555000     -2.265806000
48
(1Br)2 
Al       1.508450000      0.897880000     -0.961531000
Al       1.508264000     -0.897950000      0.961742000
Al      -1.508364000     -0.961295000     -0.898247000
Al      -1.508410000      0.961466000      0.898133000
Br       3.430738000      1.747210000     -1.874185000
Br       3.430618000     -1.747306000      1.874219000
Br      -3.430430000     -1.874215000     -1.747812000
Br      -3.430729000      1.874050000      1.747466000
C        1.458815000     -1.202073000     -1.122196000
C        0.196632000     -1.690391000     -1.574811000
C        0.180833000     -2.711577000     -2.519764000
H       -0.763499000     -3.101536000     -2.881318000
C        1.357738000     -3.254653000     -3.021430000
H        1.311099000     -4.049300000     -3.755782000
C        2.587359000     -2.787287000     -2.589187000
H        3.503770000     -3.209104000     -2.979311000
C        2.632330000     -1.772788000     -1.650795000
H        3.599913000     -1.415369000     -1.320515000
C        1.458788000      1.202070000      1.122308000
C        0.196579000      1.690370000      1.574877000
C        0.180728000      2.711475000      2.519902000
H       -0.763613000      3.101408000      2.881469000
C        1.357615000      3.254539000      3.021655000
H        1.310933000      4.049133000      3.756062000
C        2.587252000      2.787218000      2.589435000
H        3.503652000      3.209017000      2.979599000
C        2.632267000      1.772748000      1.650994000
H        3.599870000      1.415341000      1.320760000
C       -0.196547000      1.575450000     -1.689764000
C       -1.458780000      1.122095000     -1.202264000
C       -2.632248000      1.651695000     -1.772148000
H       -3.599853000      1.320751000     -1.415402000
C       -2.587198000      2.591849000     -2.785009000
H       -3.503575000      2.982719000     -3.206206000
C       -1.357532000      3.024849000     -3.251558000
H       -1.310818000      3.760586000     -4.044919000
C       -0.180670000      2.522145000     -2.709339000
H        0.763688000      2.884269000     -3.098707000
C       -0.196812000     -1.575237000      1.689953000
C       -1.458968000     -1.122054000      1.202120000
C       -2.632501000     -1.651606000      1.771892000
H       -3.600070000     -1.320808000      1.414910000
C       -2.587569000     -2.591574000      2.784935000
H       -3.504006000     -2.982449000      3.205997000
C       -1.357974000     -3.024405000      3.251835000
H       -1.311442000     -3.760027000      4.045320000
C       -0.181044000     -2.521711000      2.709748000
H        0.763269000     -2.883689000      3.099367000
60
(1)2 
Al       1.484169000     -0.999067000      0.962130000
Al       1.609376000      0.912472000     -0.841202000
Al      -1.559285000      0.945037000      0.896731000
Al      -1.534477000     -0.859241000     -1.018467000
C        3.133647000     -1.752943000      1.695023000
H        3.188341000     -1.617720000      2.779172000
H        4.028842000     -1.288179000      1.272292000
H        3.208037000     -2.825613000      1.494071000
C        3.349482000      1.574347000     -1.441456000
H        4.183067000      1.062835000     -0.951945000
H        3.465318000      2.641691000     -1.231808000
H        3.480850000      1.435369000     -2.518515000
C       -3.263607000      1.660524000      1.536714000
H       -3.320846000      2.743811000      1.395937000
H       -3.407902000      1.459943000      2.602305000
H       -4.120882000      1.227224000      1.013750000
C       -3.220216000     -1.480393000     -1.792241000
H       -4.090720000     -0.997855000     -1.338838000
H       -3.349538000     -2.558302000     -1.658171000
H       -3.267372000     -1.275310000     -2.865718000
C        1.418260000      1.103841000      1.267455000
C        0.145544000      1.580431000      1.687669000
C        0.098413000      2.537957000      2.701167000
H       -0.859164000      2.918943000      3.041094000
C        1.253387000      3.027223000      3.298187000
H        1.182900000      3.770808000      4.082912000
C        2.496115000      2.566952000      2.893327000
H        3.398450000      2.945555000      3.355704000
C        2.570186000      1.616331000      1.889622000
H        3.548185000      1.263796000      1.581452000
C        1.449951000     -1.183221000     -1.155351000
C        0.189526000     -1.590293000     -1.674342000
C        0.169268000     -2.546740000     -2.689738000
H       -0.778143000     -2.875835000     -3.104179000
C        1.338738000     -3.100062000     -3.195594000
H        1.288766000     -3.840942000     -3.984479000
C        2.569567000     -2.707573000     -2.694472000
H        3.482935000     -3.136363000     -3.085937000
C        2.617135000     -1.759880000     -1.686409000
H        3.585971000     -1.460672000     -1.302323000
C       -0.276643000     -1.675573000      1.576265000
C       -1.512790000     -1.171442000      1.084999000
C       -2.709605000     -1.716332000      1.582560000
H       -3.660756000     -1.343794000      1.218930000
C       -2.713713000     -2.723919000      2.531948000
H       -3.649173000     -3.126086000      2.898691000
C       -1.506224000     -3.210644000      3.006475000
H       -1.496923000     -3.999022000      3.749504000
C       -0.308371000     -2.690818000      2.532474000
H        0.619918000     -3.093779000      2.924257000
C       -0.058487000      1.684466000     -1.589256000
C       -1.355509000      1.250632000     -1.197790000
C       -2.477630000      1.860279000     -1.786109000
H       -3.473539000      1.541290000     -1.499350000
C       -2.351490000      2.865204000     -2.729881000
H       -3.231549000      3.318100000     -3.167807000
C       -1.085336000      3.283432000     -3.106908000
H       -0.974125000      4.069011000     -3.844590000
C        0.041056000      2.698624000     -2.542107000
H        1.017928000      3.049030000     -2.859302000
60
(2Me)2 
C       -3.047863000     -2.736111000     -0.206129000
C        1.386344000      2.603946000     -2.377074000
Al      -1.760959000     -1.276793000     -0.415944000
Al       0.589922000      1.293709000     -1.168957000
C       -0.138707000     -1.638258000     -1.519467000
C        0.874071000     -0.644024000     -1.636597000
C        1.993600000     -0.919305000     -2.453441000
H        2.782459000     -0.179227000     -2.547700000
C        2.120889000     -2.111107000     -3.142560000
H        2.987388000     -2.294216000     -3.764591000
C        1.131448000     -3.076904000     -3.016568000
H        1.227877000     -4.017952000     -3.544425000
C        0.027489000     -2.843617000     -2.211342000
H       -0.725359000     -3.620076000     -2.124087000
C       -2.393945000      0.558406000     -0.856021000
C       -1.438298000      1.608151000     -0.785153000
C       -1.848944000      2.923429000     -1.080220000
H       -1.135960000      3.739470000     -1.022927000
C       -3.150666000      3.209595000     -1.443905000
H       -3.445393000      4.226449000     -1.668872000
C       -4.080795000      2.179545000     -1.510407000
H       -5.105035000      2.398648000     -1.787469000
C       -3.704946000      0.877201000     -1.218917000
H       -4.453857000      0.094101000     -1.274667000
C        3.046456000     -2.737589000      0.206529000
C       -1.384886000      2.605355000      2.376515000
Al       1.760482000     -1.277478000      0.416267000
Al      -0.589332000      1.294276000      1.168785000
C        0.137969000     -1.637944000      1.519779000
C       -0.874346000     -0.643214000      1.636727000
C       -1.994103000     -0.917897000      2.453471000
H       -2.782626000     -0.177436000      2.547548000
C       -2.122016000     -2.109554000      3.142722000
H       -2.988673000     -2.292197000      3.764668000
C       -1.133005000     -3.075815000      3.016944000
H       -1.229904000     -4.016752000      3.544914000
C       -0.028869000     -2.843144000      2.211784000
H        0.723604000     -3.619982000      2.124678000
C        2.394226000      0.557531000      0.855953000
C        1.439080000      1.607711000      0.784834000
C        1.850332000      2.922834000      1.079744000
H        1.137746000      3.739209000      1.022259000
C        3.152157000      3.208436000      1.443499000
H        3.447338000      4.225185000      1.668349000
C        4.081801000      2.177962000      1.510221000
H        5.106123000      2.396627000      1.787327000
C        3.705357000      0.875757000      1.218894000
H        4.453890000      0.092307000      1.274806000
H       -2.618024000     -3.600053000      0.307479000
H       -3.390171000     -3.086923000     -1.185766000
H       -3.937592000     -2.438306000      0.354243000
H        2.475961000      2.506771000     -2.391800000
H        1.165848000      3.632879000     -2.082121000
H        1.031905000      2.475433000     -3.403632000
H        3.936153000     -2.440737000     -0.354379000
H        2.615683000     -3.601420000     -0.306492000
H        3.388925000     -3.088232000      1.186172000
H       -1.030435000      2.476991000      3.403087000
H       -2.474562000      2.508860000      2.391376000
H       -1.163775000      3.634043000      2.081176000