51
Complex 1-Tf (BP86-D3(BJ)/TZVP/COSMO(THF))
28      -0.054590983      1.720501289     -0.116868266
6        2.439067372      5.021301531      0.032920117
6        1.377279042      2.878574477     -0.578109211
7       -1.769248039      0.849924809      0.765957080
6       -3.321317502      1.374289191      2.596617197
6        3.404436431      4.863364348     -0.976450031
6        4.477318432      5.942773221     -1.175068245
6        3.337072167      3.701769485     -1.762484096
1        4.070332443      3.538145234     -2.552963249
6        2.345658062      2.721791959     -1.566596966
6        1.447822074      4.056488108      0.233910103
6        0.408234847      4.107192284      1.254790914
6        0.127248078      5.079921141      2.241777393
1        0.755142814      5.967791663      2.309983049
6       -0.940715220      4.909481616      3.113208495
6       -1.767921921      3.758755525      3.017985165
6       -1.422550156      2.822672193      2.018909103
7       -0.375880950      3.003118989      1.175482061
6       -2.194308077      1.648891966      1.789900240
6       -4.036839228      0.190176778      2.291407340
1       -4.918669191     -0.079758124      2.874740059
6       -3.607855341     -0.611615127      1.243320997
1       -4.143800237     -1.524146896      0.984317838
6       -2.467249235     -0.253057852      0.494473276
1       -2.110387974     -0.853032138     -0.343894831
1       -1.154243003      5.666560689      3.869339282
6       -3.655016146      2.318281077      3.629717240
6       -2.910710353      3.457217099      3.832627081
1        2.461081145      5.906762709      0.671553975
1        2.348933140      1.836256167     -2.204545011
1       -4.523615091      2.115423095      4.257960174
1       -3.191478043      4.160539172      4.618532556
6        5.438770521      5.604190271     -2.326582280
6        5.301631591      6.084593253      0.124182025
6        3.788963079      7.289437772     -1.493921350
1        5.799465672      5.136589145      0.376872099
1        4.668315435      6.373104393      0.975439302
1        6.074772252      6.858064650     -0.001515034
1        3.190113295      7.212999706     -2.413622413
1        4.545654265      8.075877716     -1.638381976
1        3.122338390      7.605989486     -0.678760311
1        5.982526604      4.665914558     -2.141341139
1        6.182567246      6.408107352     -2.428760057
1        4.909365197      5.513444310     -3.286572253
16      -0.200544948      0.525310022     -2.914965997
6        0.584611212     -1.175325954     -3.469720499
8        0.216521867      0.306305784     -1.371337969
8       -1.691934185      0.272435794     -3.116443355
9        1.919370333     -1.185405193     -3.242300226
9        0.024351149     -2.216495950     -2.820425306
9        0.379867242     -1.341463268     -4.800096445

71
Complex 1-N(SiMe3)2 (BP86-D3(BJ)/TZVP/COSMO(THF))
28       0.008032000      1.616130000      0.401696000
6        2.362219000      5.014933000      0.145590000
6        1.436822000      2.734661000     -0.144319000
7       -1.657946000      0.849225000      1.264639000
6       -3.458933000      1.572504000      2.784784000
6        3.432967000      4.729439000     -0.717186000
6        4.479673000      5.811927000     -1.016594000
6        3.487537000      3.438472000     -1.270338000
1        4.304632000      3.172592000     -1.942565000
6        2.514349000      2.465218000     -0.989718000
6        1.389192000      4.049176000      0.429830000
6        0.246314000      4.248405000      1.313634000
6       -0.183525000      5.375689000      2.054630000
1        0.397015000      6.297388000      2.012874000
6       -1.338338000      5.315283000      2.828783000
6       -2.103133000      4.117944000      2.881637000
6       -1.608331000      3.040061000      2.118373000
7       -0.483050000      3.110712000      1.375334000
6       -2.264236000      1.782771000      2.061177000
6       -4.048520000      0.290421000      2.656747000
1       -4.974430000      0.056763000      3.184516000
6       -3.432741000     -0.658073000      1.848429000
1       -3.866242000     -1.651110000      1.729345000
6       -2.239921000     -0.348632000      1.164481000
1       -1.727504000     -1.062506000      0.516907000
1       -1.662161000      6.190819000      3.393518000
7        0.439497000      0.085717000     -0.603385000
6       -3.963781000      2.671402000      3.567008000
6       -3.316563000      3.886791000      3.614417000
1        2.285291000      6.002519000      0.606644000
1        2.598092000      1.481341000     -1.449410000
1       -4.887108000      2.525789000      4.129881000
1       -3.729542000      4.699217000      4.215114000
14      -0.282586000      0.056789000     -2.182755000
14       1.616588000     -1.005706000      0.062322000
6        2.932218000     -1.541522000     -1.212955000
6        0.790493000     -2.601583000      0.707415000
6        2.514663000     -0.208240000      1.535995000
6        0.823391000      0.776356000     -3.559618000
6       -1.895252000      1.070946000     -2.195970000
6       -0.715065000     -1.730357000     -2.694965000
1        1.050790000      1.834416000     -3.362869000
1        0.323793000      0.706504000     -4.539528000
1        1.778079000      0.232440000     -3.622079000
1        0.181138000     -2.368496000     -2.722523000
1       -1.170964000     -1.745029000     -3.697539000
1       -1.427375000     -2.179686000     -1.986318000
1       -1.701002000      2.108043000     -1.880420000
1       -2.641933000      0.645629000     -1.509198000
1       -2.330091000      1.095473000     -3.207785000
1        3.079525000      0.678470000      1.215546000
1        3.212293000     -0.922980000      2.001399000
1        1.788929000      0.114393000      2.298683000
1        2.469818000     -2.017993000     -2.090336000
1        3.638872000     -2.262431000     -0.771414000
1        3.508949000     -0.673945000     -1.568346000
1        0.211238000     -3.090880000     -0.090506000
1        0.101516000     -2.370796000      1.534480000
1        1.541069000     -3.318944000      1.076173000
6        5.561062000      5.322029000     -1.994290000
6        5.168101000      6.234927000      0.300966000
6        3.776417000      7.037682000     -1.642360000
1        5.677627000      5.377804000      0.766124000
1        4.442189000      6.632612000      1.025283000
1        5.916080000      7.018291000      0.104057000
1        3.273676000      6.760378000     -2.581050000
1        4.511834000      7.826111000     -1.863464000
1        3.020192000      7.458782000     -0.964159000
1        6.118553000      4.464706000     -1.587688000
1        6.280889000      6.132812000     -2.180506000
1        5.131344000      5.026147000     -2.962456000

72
Complex 2-N(SiMe3)2 (BP86-D3(BJ)/TZVP/COSMO(THF))
28      -0.020572000      1.319452000      0.300708000
6        2.460118000      5.317281000      0.453503000
6        2.081514000      3.062616000     -0.428057000
7       -1.560299000      0.714359000      1.223339000
6       -3.386537000      1.545359000      2.639360000
6        3.673035000      5.449375000     -0.212645000
6        4.514521000      6.723002000     -0.035183000
6        4.079403000      4.363625000     -1.022074000
1        5.017874000      4.411269000     -1.574311000
6        3.311647000      3.216582000     -1.124005000
6        1.627138000      4.171939000      0.366716000
6        0.348695000      4.149770000      1.063347000
6       -0.196964000      5.325325000      1.671032000
1        0.330157000      6.269157000      1.557744000
6       -1.374691000      5.306997000      2.382775000
6       -2.090996000      4.089030000      2.512557000
6       -1.533335000      2.975248000      1.856128000
7       -0.357470000      2.992415000      1.148228000
6       -2.188155000      1.721221000      1.907673000
6       -3.942648000      0.244267000      2.647945000
1       -4.869262000      0.050095000      3.189995000
6       -3.289787000     -0.771771000      1.962865000
1       -3.689993000     -1.785448000      1.952982000
6       -2.102517000     -0.509497000      1.256565000
1       -1.553490000     -1.256949000      0.681596000
1       -1.761360000      6.221718000      2.834175000
7        0.165011000     -0.382212000     -0.535189000
6       -3.943760000      2.692014000      3.297365000
6       -3.318371000      3.914339000      3.232943000
1        2.144304000      6.136066000      1.098420000
1        3.636071000      2.377546000     -1.741431000
1       -4.875048000      2.575947000      3.853283000
1       -3.752478000      4.780404000      3.735250000
14      -0.470557000     -0.325279000     -2.160286000
14       1.605019000     -1.220497000     -0.007662000
6        3.100262000     -1.039335000     -1.172577000
6        1.222738000     -3.082047000      0.156176000
6        2.111781000     -0.591537000      1.715911000
6        0.557387000      0.690032000     -3.399802000
6       -2.221001000      0.429665000     -2.127480000
6       -0.604430000     -2.097617000     -2.852018000
1        0.663682000      1.724911000     -3.047094000
1        0.083915000      0.694248000     -4.394737000
1        1.568978000      0.268823000     -3.496958000
1        0.390138000     -2.552765000     -2.973537000
1       -1.090365000     -2.084871000     -3.839764000
1       -1.194747000     -2.738786000     -2.180944000
1       -2.193628000      1.463362000     -1.749475000
1       -2.889609000     -0.149801000     -1.472849000
1       -2.657376000      0.447342000     -3.138424000
1        2.428138000      0.460649000      1.666692000
1        2.947220000     -1.186613000      2.117368000
1        1.268056000     -0.662254000      2.419411000
1        2.887381000     -1.476376000     -2.160205000
1        3.994545000     -1.537930000     -0.766996000
1        3.316219000      0.028681000     -1.313435000
1        0.920621000     -3.511986000     -0.809590000
1        0.402395000     -3.247996000      0.871271000
1        2.107727000     -3.632497000      0.513040000
8        1.465428000      1.913114000     -0.597282000
6        5.787501000      6.695589000     -0.898592000
6        4.928958000      6.855910000      1.446800000
6        3.679094000      7.956540000     -0.443594000
1        5.529644000      5.989401000      1.762203000
1        4.049286000      6.917075000      2.103402000
1        5.530778000      7.766004000      1.597569000
1        3.369912000      7.887099000     -1.497011000
1        4.270373000      8.877249000     -0.317319000
1        2.772226000      8.053555000      0.169743000
1        6.448678000      5.860573000     -0.622842000
1        6.349233000      7.629943000     -0.752193000
1        5.549575000      6.609790000     -1.969519000

60
Complex 1-OPiv (BP86-D3(BJ)/TZVP/COSMO(THF))
28       0.082366968      1.710654888     -0.076848178
6        2.491129417      5.073685316      0.080588932
6        1.508481133      2.884231382     -0.496414298
7       -1.631261897      0.818408070      0.754053238
6       -3.325140279      1.385142087      2.446719275
6        3.508049336      4.899078520     -0.873171036
6        4.572251243      5.990600261     -1.055304850
6        3.500715469      3.709474306     -1.621582186
1        4.273679385      3.537566314     -2.371744384
6        2.520279146      2.717647972     -1.439455252
6        1.510298328      4.094704231      0.269600991
6        0.406670070      4.163932257      1.219706991
6        0.035772911      5.172491175      2.138939203
1        0.637250060      6.078408229      2.209270035
6       -1.087520102      5.015442481      2.941293094
6       -1.879153391      3.839977353      2.844107046
6       -1.444200914      2.870630998      1.914056335
7       -0.346398898      3.037900222      1.137380241
6       -2.158842089      1.659530016      1.696545965
6       -3.974955123      0.157094204      2.172886982
1       -4.884001202     -0.112433232      2.712768428
6       -3.441558215     -0.691371134      1.213110268
1       -3.920266242     -1.642098388      0.980876069
6       -2.267457306     -0.331112026      0.521021040
1       -1.830747961     -0.982899114     -0.236257004
1       -1.370167959      5.800357336      3.644448476
6       -3.758824318      2.369891205      3.401703230
6       -3.065760346      3.542410403      3.594190396
1        2.462829018      5.983781283      0.683802841
1        2.556038298      1.808441023     -2.042323079
1       -4.661180538      2.168057181      3.980861271
1       -3.420457272      4.273503169      4.322934145
6        5.591719680      5.634072381     -2.149981016
6        5.333189606      6.184237329      0.275714047
6        3.881088075      7.316598324     -1.445940849
1        5.832032298      5.251878346      0.579609958
1        4.656254427      6.487180720      1.087469830
1        6.100550593      6.965714648      0.162698191
1        3.328930246      7.204836618     -2.391028132
1        4.631925503      8.111161667     -1.576270326
1        3.170413084      7.644436330     -0.673681797
1        6.140317734      4.710831123     -1.910575936
1        6.327719507      6.446584359     -2.242489136
1        5.109415364      5.505575445     -3.130055381
6       -0.141856016      0.163586151     -2.331956075
6        0.270041267     -1.046672910     -3.205822451
8        0.597558062      0.313950807     -1.262433292
8       -1.096730961      0.901256061     -2.634023149
6        1.749008068     -0.888438329     -3.609889498
6        0.096928868     -2.329663150     -2.365913380
6       -0.612784079     -1.118801886     -4.457344108
1        1.902965309      0.035443234     -4.188583450
1        2.060690292     -1.738083204     -4.237426510
1        2.394168270     -0.851435081     -2.722253401
1       -0.505288071     -0.214074952     -5.071736356
1       -1.673653228     -1.216620300     -4.187861123
1       -0.324157049     -1.990054126     -5.065871485
1        0.398557783     -3.209177435     -2.955875102
1       -0.954537859     -2.468658963     -2.070577969
1        0.711760863     -2.287716328     -1.457418174
