40
Compound 1
C        4.164215000      0.310930000     -0.117838000
C        2.213528000      1.496783000     -1.122811000
H        1.172858000      1.729033000     -0.865336000
H        2.203525000      0.626882000     -1.789869000
C        2.914177000      2.675429000     -1.748878000
H        2.901235000      3.558076000     -1.102130000
H        2.369780000      2.932769000     -2.661950000
H        3.948216000      2.448102000     -2.014660000
C        3.051978000      2.056891000      1.231833000
H        3.843208000      2.708036000      0.853958000
H        3.444836000      1.521201000      2.102702000
C        1.783058000      2.801367000      1.565518000
H        1.420379000      3.407975000      0.729690000
H        1.993421000      3.477334000      2.398730000
H        0.979940000      2.122589000      1.872852000
C        3.105037000     -1.887515000      0.502482000
H        3.618153000     -2.705549000      1.020749000
H        2.549479000     -1.364295000      1.288724000
C        2.183055000     -2.424581000     -0.572182000
H        1.646711000     -1.617610000     -1.085601000
H        1.432316000     -3.087325000     -0.128831000
H        2.741910000     -2.992542000     -1.323617000
C        5.416308000     -1.693926000     -0.430367000
H        5.133204000     -2.683491000     -0.805751000
H        5.848380000     -1.135633000     -1.265036000
C        6.392012000     -1.795656000      0.724083000
H        6.687330000     -0.798921000      1.067267000
H        7.293123000     -2.331164000      0.410265000
H        5.955851000     -2.338351000      1.570358000
N        2.840479000      0.992565000      0.175380000
N        4.164007000     -1.022314000     -0.036358000
O        5.087839000      1.028762000     -0.429304000
Cl      -2.463489000     -2.401393000      0.252130000
Cl      -1.447407000      2.163161000     -0.261499000
Cl       0.000453000     -0.424053000      1.325864000
Cl      -0.760189000     -0.598415000     -1.903880000
Cl      -3.916318000      0.166543000     -1.273664000
Cl      -3.117968000      0.378770000      1.940334000
W       -1.992170000     -0.120366000      0.001282000
H        2.146028000      0.331385000      0.555034000
39
Compound 2
C        3.278874000     -0.409548000     -0.314331000
C        2.249344000      1.840809000     -0.570035000
H        1.192570000      1.593259000     -0.793242000
H        2.805777000      1.753642000     -1.510174000
C        2.345135000      3.231498000      0.028824000
H        1.699891000      3.349080000      0.903491000
H        2.011978000      3.947477000     -0.726433000
H        3.375738000      3.479954000      0.304295000
C        2.314368000      0.740599000      1.707790000
H        1.210114000      0.821217000      1.705349000
H        2.677326000      1.669037000      2.176672000
C        2.790004000     -0.487422000      2.445658000
H        2.385297000     -1.400041000      1.996734000
H        2.429013000     -0.432901000      3.475432000
H        3.883299000     -0.554975000      2.478486000
C        5.189761000     -1.710290000     -0.923956000
H        4.561908000     -2.052681000     -1.751854000
H        6.169102000     -1.451004000     -1.338620000
C        5.303615000     -2.766564000      0.157524000
H        5.906119000     -2.409799000      1.000841000
H        5.780226000     -3.666768000     -0.241463000
H        4.313088000     -3.044698000      0.533798000
C        5.508070000      0.568532000      0.114459000
H        4.951961000      1.220827000      0.799360000
H        6.268123000      0.064461000      0.725258000
C        6.143243000      1.379472000     -0.997065000
H        6.711270000      0.744112000     -1.684371000
H        6.833948000      2.113558000     -0.572355000
H        5.386944000      1.917230000     -1.579221000
N        2.731226000      0.795238000      0.317425000
N        4.602931000     -0.468574000     -0.393878000
O        2.442388000     -1.207449000     -0.691018000
Cl      -3.025665000     -2.074363000     -0.848191000
Cl      -1.065554000      1.922197000      0.730312000
Cl      -0.505953000     -1.341827000      1.198047000
Cl      -0.603941000     -0.065784000     -1.856116000
Cl      -3.611627000      1.170135000     -1.297972000
Cl      -3.489767000     -0.063539000      1.753357000
W       -2.067889000     -0.093331000     -0.057869000
31
Compound 3
C        0.073939000     -0.008358000     -0.645982000
C       -2.268963000     -0.530377000     -0.544281000
H       -2.961942000     -0.940073000      0.199695000
H       -2.082880000     -1.318962000     -1.286006000
C       -2.878234000      0.690786000     -1.205568000
H       -3.082341000      1.468456000     -0.460226000
H       -3.817505000      0.437038000     -1.708395000
H       -2.193709000      1.104439000     -1.953498000
C       -0.879411000     -0.745029000      1.508843000
H       -1.814535000     -0.548131000      2.048373000
H       -0.095941000     -0.193866000      2.039779000
C       -0.559953000     -2.229114000      1.498439000
H       -1.339544000     -2.805051000      0.985760000
H       -0.469343000     -2.617841000      2.518415000
H        0.390868000     -2.410151000      0.980880000
C        2.487563000      0.269535000     -0.670201000
H        2.424568000      0.575557000     -1.721332000
H        3.222720000      0.920211000     -0.186467000
C        2.897211000     -1.184671000     -0.558130000
H        2.962354000     -1.490887000      0.492472000
H        3.874832000     -1.346762000     -1.023924000
H        2.172772000     -1.832226000     -1.063592000
C        1.128136000      1.499430000      0.978922000
H        2.045051000      1.635671000      1.545180000
C       -0.015022000      2.433009000      1.124594000
H       -0.414080000      2.726853000      0.142217000
H        0.312578000      3.338244000      1.646516000
H       -0.869401000      2.024426000      1.688700000
N       -1.031427000     -0.193585000      0.160143000
N        1.196119000      0.539085000     -0.024821000
O        0.083879000     -0.289590000     -1.843951000
38
Compound 4
C       -3.723829000     -0.030715000      0.652860000
C       -2.286329000     -0.855685000     -1.083803000
H       -2.184458000      0.205736000     -1.324299000
C       -1.518755000     -1.819404000     -1.876127000
H       -1.749832000     -2.864233000     -1.667842000
H       -0.448021000     -1.641286000     -1.695050000
H       -1.682275000     -1.599354000     -2.937606000
C       -3.315382000     -2.499812000      0.429958000
H       -3.446344000     -3.183222000     -0.413931000
H       -4.265953000     -2.462759000      0.969925000
C       -2.173196000     -2.908602000      1.337470000
H       -1.215872000     -2.912761000      0.804040000
H       -2.359575000     -3.918415000      1.713431000
H       -2.091715000     -2.226693000      2.187500000
C       -5.174896000      1.863361000      0.678131000
H       -4.365896000      2.345659000      1.234161000
H       -5.512315000      2.570092000     -0.087838000
C       -6.310432000      1.465226000      1.600142000
H       -7.117263000      0.966564000      1.051353000
H       -6.731917000      2.352926000      2.081306000
H       -5.951907000      0.788987000      2.382229000
C       -5.274018000      0.306440000     -1.281444000
H       -5.115317000     -0.762950000     -1.447707000
H       -6.350306000      0.427183000     -1.104550000
C       -4.846359000      1.122600000     -2.484281000
H       -4.962323000      2.196046000     -2.301633000
H       -5.465878000      0.861388000     -3.347253000
H       -3.801298000      0.940146000     -2.757723000
N       -3.110324000     -1.137981000     -0.130095000
N       -4.602876000      0.708462000     -0.035082000
O       -3.371537000      0.101355000      1.803073000
Cl       2.349410000      2.489549000      0.303566000
Cl       1.783196000     -2.154884000     -0.260962000
Cl      -0.139301000      0.342571000      0.866977000
Cl       1.249476000      0.526096000     -2.108474000
Cl       4.252831000      0.010996000     -0.814008000
Cl       2.826413000     -0.202708000      2.177488000
W        2.081729000      0.176415000      0.037267000
28
Compound 5a
C       -3.318638000      0.017126000      0.505074000
C       -2.689868000      2.325393000      0.944551000
H       -1.610715000      2.505739000      0.853272000
H       -2.934534000      2.078563000      1.979108000
C       -3.117668000      1.592018000     -1.372058000
H       -3.087213000      0.688102000     -1.981522000
H       -2.206942000      2.166572000     -1.576420000
C       -4.005734000     -2.292668000      0.212034000
H       -3.060231000     -2.508687000      0.707332000
H       -4.835053000     -2.599902000      0.858287000
C       -5.225115000     -0.495168000     -0.952144000
H       -5.017242000     -0.719132000     -2.003755000
H       -6.096825000     -1.077768000     -0.638192000
N       -3.120928000      1.254658000      0.048553000
N       -4.105774000     -0.868368000     -0.094894000
O       -2.764577000     -0.370992000      1.632112000
Cl       1.887331000     -2.077939000      0.902358000
Cl       0.636744000      1.969280000     -0.909845000
Cl      -0.677888000     -1.042497000     -0.853944000
Cl       0.230277000      0.526461000      2.015959000
Cl       3.288595000      0.917197000      0.751766000
Cl       2.392558000     -0.610234000     -2.044850000
W        1.329952000     -0.066425000     -0.051548000
H       -1.867673000      0.017609000      1.755972000
H       -4.058228000     -2.851273000     -0.727527000
H       -5.462403000      0.562769000     -0.837404000
H       -3.226493000      3.237736000      0.668129000
H       -3.986662000      2.200293000     -1.644520000
28
Compound 5b
C        4.105824000      0.228562000     -0.586217000
C        3.870244000      2.511989000      0.023120000
H        4.186647000      3.029499000      0.932835000
H        2.922993000      2.938727000     -0.325646000
C        2.935826000      0.823799000      1.553332000
H        3.591017000      0.820249000      2.431057000
H        2.373184000     -0.107658000      1.494340000
C        4.521839000     -1.736549000      1.093082000
H        3.712666000     -1.680408000      1.818971000
H        4.836670000     -2.775420000      0.984334000
C        2.733998000     -1.890478000     -0.647787000
H        2.857425000     -2.974348000     -0.624922000
H        1.954080000     -1.584900000      0.053434000
N        3.691531000      1.093703000      0.334901000
N        4.042528000     -1.272154000     -0.246472000
H        4.728582000     -1.600859000     -0.934872000
O        4.568510000      0.451361000     -1.680808000
Cl      -2.689952000      1.206437000     -1.561610000
Cl      -0.124878000     -1.230470000      1.564318000
Cl      -1.260168000     -1.789779000     -1.462794000
Cl       0.567813000      0.896152000     -0.986975000
Cl      -1.437686000      1.779059000      1.459677000
Cl      -3.365544000     -0.867743000      0.925327000
W       -1.408949000      0.006527000     -0.016595000
H        5.366695000     -1.121425000      1.405913000
H        2.492135000     -1.554355000     -1.657853000
H        4.629274000      2.629021000     -0.749383000
H        2.195056000      1.621038000      1.669027000
