146
Complex 1 
Mg        1.739740    5.790802   10.118521
Mg        3.556975    3.773877   11.056232
N        1.590527    7.864214   10.148350
N       -0.111343    5.627880    9.200358
N        5.406679    3.150412   10.352354
N        3.685211    2.458818   12.662618
C        0.375599   10.008052   10.222772
C        0.430749    8.507151   10.012901
C       -0.779246    7.910345    9.615514
C       -1.003639    6.604766    9.132189
C       -2.352705    6.347455    8.494929
C        2.776155    8.661864   10.262330
C        3.411759    8.840655   11.505812
C        4.549096    9.650367   11.569726
C        5.076957   10.247163   10.435525
C        4.473924   10.021689    9.204825
C        3.327693    9.236384    9.094619
C        2.906280    8.187242   12.784208
C        4.019419    7.383717   13.468348
C        2.307861    9.217921   13.748802
C        2.736441    8.971268    7.715082
C        3.576140    7.920780    6.976316
C        2.598616   10.240505    6.867348
C       -0.393045    4.354614    8.609079
C       -1.103419    3.373889    9.331624
C       -1.249776    2.103778    8.771728
C       -0.726734    1.800159    7.522021
C       -0.045068    2.778881    6.812264
C        0.141924    4.058539    7.338381
C       -1.694760    3.649018   10.707859
C       -0.943908    2.876899   11.796825
C       -3.192493    3.321556   10.767235
C        0.902292    5.093723    6.517944
C        2.305036    4.603641    6.143582
C        0.113212    5.496875    5.266164
C        7.711661    2.302586   10.571848
C        6.314298    2.546583   11.105797
C        6.073367    2.095669   12.420579
C        4.846469    1.968876   13.095869
C        4.886401    1.152903   14.373200
C        5.696139    3.458888    8.985540
C        5.167055    2.616082    7.981294
C        5.399163    2.943650    6.645431
C        6.104047    4.089108    6.295931
C        6.591862    4.922886    7.290412
C        6.406108    4.625779    8.642670
C        4.365364    1.370166    8.346872
C        5.279380    0.186858    8.691471
C        3.353305    0.959001    7.274855
C        6.956681    5.583397    9.691114
C        6.191372    6.910707    9.684478
C        8.457812    5.840161    9.504119
C        2.495307    1.990177   13.309621
C        1.948014    0.750818   12.910600
C        0.813418    0.271765   13.564218
C        0.212623    0.994173   14.586714
C        0.727785    2.233332   14.935945
C        1.856099    2.758706   14.301273
C        2.526377   -0.046580   11.747903
C        1.589583    0.040471   10.534866
C        2.804891   -1.509647   12.109106
C        2.336382    4.149102   14.692228
C        2.847788    4.198441   16.136692
C        1.223365    5.183451   14.477079
H        0.968781   10.312612   11.088806
H       -0.654786   10.341865   10.355941
H        0.792935   10.528549    9.353689
H       -1.629074    8.580717    9.554718
H       -2.229217    5.897734    7.505030
H       -2.926164    7.270152    8.396753
H       -2.932692    5.638201    9.093618
H        5.030654    9.814504   12.531365
H        5.961761   10.874380   10.506353
H        4.903986   10.466953    8.310490
H        2.106435    7.489382   12.511451
H        4.438411    6.634919   12.786118
H        3.637832    6.864564   14.354411
H        4.839545    8.030912   13.797646
H        3.059531    9.955662   14.052742
H        1.932612    8.728801   14.655215
H        1.474032    9.758880   13.289383
H        1.732375    8.555565    7.845806
H        4.598247    8.283819    6.813500
H        3.137905    7.693217    5.997235
H        3.648595    6.984557    7.542955
H        2.036588   11.019475    7.393619
H        2.072524   10.015176    5.933670
H        3.574537   10.659185    6.597712
H       -1.784062    1.336422    9.328379
H       -0.852920    0.805874    7.101581
H        0.356085    2.543933    5.828140
H       -1.575879    4.717161   10.918345
H       -1.036934    1.794349   11.650431
H       -1.341743    3.112105   12.790261
H        0.125248    3.116031   11.797913
H       -3.757266    3.831044    9.979259
H       -3.609087    3.622298   11.734457
H       -3.369244    2.246062   10.654371
H        1.017266    5.993082    7.134268
H        2.894885    4.352230    7.032376
H        2.851279    5.373263    5.587723
H        2.263282    3.709749    5.509822
H       -0.032237    4.639691    4.598551
H        0.649486    6.271086    4.705847
H       -0.876009    5.889784    5.524454
H        7.693513    2.015198    9.517770
H        8.218471    1.525431   11.146403
H        8.303331    3.221307   10.647283
H        6.929546    1.663098   12.925822
H        4.301881    1.625615   15.166763
H        5.913464    1.016048   14.715131
H        4.445680    0.164344   14.204802
H        5.005561    2.305032    5.859836
H        6.264283    4.332730    5.248882
H        7.131393    5.826637    7.014470
H        3.794296    1.605134    9.254944
H        5.913904   -0.071218    7.835329
H        4.681155   -0.696182    8.947477
H        5.928025    0.407092    9.544230
H        2.695709    1.789641    7.000047
H        2.722284    0.147348    7.651143
H        3.846681    0.589432    6.368503
H        6.812793    5.125609   10.675643
H        6.295769    7.421559    8.719803
H        6.569083    7.585734   10.460167
H        5.121132    6.760905    9.864484
H        9.030813    4.908390    9.454832
H        8.847787    6.439762   10.333582
H        8.653543    6.394768    8.579562
H        0.390090   -0.684961   13.264967
H       -0.663555    0.600824   15.095496
H        0.242231    2.811379   15.719743
H        3.481429    0.407886   11.463575
H        0.608206   -0.391125   10.766732
H        2.005747   -0.512180    9.684323
H        1.422810    1.077864   10.219205
H        3.461386   -1.592019   12.981756
H        3.292312   -2.020194   11.271153
H        1.881669   -2.055555   12.333718
H        3.173566    4.410576   14.035179
H        2.052341    3.945370   16.847106
H        3.208578    5.203491   16.384094
H        3.673449    3.497127   16.295532
H        0.878719    5.179012   13.436525
H        1.574545    6.193394   14.717072
H        0.357414    4.976843   15.115704     

158
Int-A
H       -4.331596    2.303731   -3.290628
H       -3.982734    3.803801   -2.429978
C       -4.140324    2.727269   -2.300634
H       -5.039923    2.595419   -1.690703
H        1.009590    4.528389    2.373834
H        0.464780    3.666518    3.821134
H        0.953633    5.542463    0.301202
H       -1.805508    1.900806   -3.519679
H        0.953160    5.895380   -1.424258
H       -0.868860   -5.469054   -2.375506
C        1.022481    3.557768    2.883261
H        3.246468    5.110467    3.407931
H        2.747908    4.344696    4.922268
C        0.896026    5.082425   -0.691239
H        0.470813    2.845165    2.258391
H       -0.082313    4.600119   -0.779334
H       -1.437811    3.360001   -2.598007
H        3.419264    5.414790    0.144141
C        3.223576    4.159915    3.952403
C       -1.664747    2.292002   -2.505316
H       -5.138572    1.360779    0.715477
C       -2.915993    2.066575   -1.651546
H       -3.096101    0.986393   -1.610176
H        1.129123   -3.940818   -2.168171
H        1.607955    2.463931    5.635582
C       -0.792367   -5.652483   -1.298666
H       -1.777734   -5.967696   -0.941529
H        3.541231    5.454673   -1.624427
H       -0.101877   -6.490537   -1.150643
C        2.461884    3.101347    3.145410
H       -5.399393    0.411808   -0.753921
C        3.388036    4.796431   -0.760796
H       -2.596602    4.615220   -0.809157
H        4.257533    3.852947    4.142638
H       -0.782051    1.806803   -2.072900
H        0.954090    4.816000   -3.257662
C       -5.175834    0.344732    0.318563
H       -4.970919   -2.191593    0.319258
H       -0.967656   -3.569484   -0.877768
C        2.036628    4.076340   -0.864113
C        2.035133    1.599879    5.129854
C        1.112904   -4.032693   -1.077307
H        2.963593    3.009441    2.175658
C       -0.297656   -4.385627   -0.590828
H        1.830468   -4.810328   -0.790473
H       -2.983162   -4.858075    0.379698
C       -2.728109    2.552727   -0.221661
H        1.980941    3.376161   -0.020445
H        1.720644    0.289731    6.807759
C       -2.594678    3.919466    0.027890
H        4.225071    4.094921   -0.708673
H       -5.999566   -0.195047    0.790223
C       -3.977697   -1.804833    0.512709
C        2.511348    1.737390    3.824686
C       -3.869674   -0.400655    0.517281
H       -3.400013   -4.542239    2.054672
H        1.455533   -3.084107   -0.648114
C        1.320181    3.793154   -3.279975
C        2.099218    0.381926    5.793014
C       -3.535909   -4.178293    1.031922
C        1.915680    3.249942   -2.141911
C       -3.017963   -2.759539    0.891984
N       -2.725663    0.249202    0.671646
C       -2.722623    1.665779    0.871697
Mg       -0.834718   -0.649750    0.738865
H        0.681523    3.481553   -5.310789
C       -2.468483    4.409633    1.321450
H       -2.359656    5.477353    1.493233
C        1.160189    3.043212   -4.438932
C       -0.317140   -4.497826    0.926404
N       -1.739350   -2.490348    1.155382
H       -4.595012   -4.232575    0.776819
Mg        1.867129    0.470607    0.421306
C        3.046503    0.605783    3.176443
H        0.864277   -6.293826    0.920189
C        2.665079   -0.715481    5.156086
H        5.761983    0.159463    3.171229
N        3.416547    0.709935    1.797504
C        0.361809   -5.553394    1.539527
C        2.404930    1.925226   -2.204441
C       -0.970937   -3.552197    1.737781
C       -2.634315    2.152698    2.192415
H       -4.922689    1.352933    3.478966
C       -2.504492    3.527803    2.393160
N        3.047354    1.383007   -1.043707
H        2.735682   -1.663224    5.686690
C        3.146268   -0.628584    3.849132
C        1.599773    1.728738   -4.470144
C        4.677253    0.986138    1.490864
H        4.746648    2.856765   -2.617215
C        5.712389    1.085301    2.591331
C        4.373088    1.493096   -0.970351
H        1.891586   -2.523576    2.268760
C        2.237765    1.153139   -3.368920
H       -2.434502    3.914068    3.408336
H       -4.094158    2.479782    4.564136
C        5.133876    1.238588    0.183921
C       -4.060199    1.467629    4.144358
H        1.455053    1.137153   -5.371604
H        5.439697    1.881326    3.292459
C        0.396845   -5.679038    2.919449
H       -2.778316    0.194061    3.018377
C       -2.744735    1.222183    3.394360
H        6.701237    1.301538    2.184865
C        5.160783    1.941122   -2.187040
C       -0.874381   -3.623445    3.146089
H       -1.345832   -1.582386    3.487468
H        2.254190   -3.301014    3.811397
H        6.203517    1.377929    0.080321
H        0.956400   -1.145361   -2.498981
C        2.704079   -2.920311    2.887731
H        0.913019   -6.516882    3.380950
C        3.762960   -1.855925    3.190149
H        6.208330    2.111074   -1.934171
H       -4.171028    0.756449    4.970961
H        4.197416   -1.538823    2.236461
C       -0.207316   -4.709846    3.711731
H        0.860773   -1.084072   -4.265312
H        5.113659    1.174270   -2.967048
C       -1.460331   -2.527952    4.034327
C        1.536206   -1.258645   -3.422594
H        0.368959   -2.267529    5.200679
C        2.720114   -0.287600   -3.457226
H        3.340977   -0.487349   -2.577048
H       -3.558573   -2.647591    3.397467
H        3.145310   -3.773762    2.360479
H        4.503399   -2.872138    4.978476
C       -1.545932    1.328798    4.341606
H       -1.451274    2.336809    4.762915
C        4.888899   -2.460255    4.039093
H        5.655341   -1.720492    4.293873
H       -0.602287    1.091542    3.836923
C       -0.708792   -2.370285    5.359034
H       -0.139509   -4.794413    4.792724
C       -2.958853   -2.712368    4.309193
H        1.886321   -2.295121   -3.478395
H       -1.056015   -1.470806    5.878484
H       -3.315140   -1.932612    4.993501
H        2.980426   -0.466177   -5.620601
H       -1.661245    0.632551    5.180511
H        4.402971    0.168505   -4.787430
C        3.575735   -0.544123   -4.704085
H       -0.885082   -3.218222    6.030974
H        5.374053   -3.279192    3.497393
H       -3.147260   -3.684126    4.781480
H        3.997411   -1.554414   -4.673537
C       -2.364451   -0.994858   -4.237306
C       -3.550928   -0.275289   -4.267224
C       -2.274959   -2.151013   -3.471375
C       -4.641627   -0.697983   -3.519589
C       -3.374010   -2.586780   -2.741527
C       -4.558793   -1.862161   -2.767511
F       -1.326977   -0.571866   -4.957295
F       -3.631942    0.831836   -5.005307
F       -5.767820    0.014164   -3.517324
F       -5.621267   -2.279245   -2.083688
F       -3.291144   -3.710198   -2.031764
F       -1.142011   -2.854837   -3.444575

158
Int-A'
H       -4.155251    3.188385   -2.462170
H       -4.015310    4.409198   -1.200425
C       -4.140641    3.335892   -1.379138
H       -5.119146    3.048436   -0.979757
H        2.068659    2.774733   -3.695568
H        0.743988    3.815771   -3.145847
H        2.054945    0.471248   -4.349471
H       -1.597395    2.873218   -2.361745
H        2.936575   -1.006338   -4.734496
H       -1.142238   -5.163683   -3.063911
C        1.509400    3.105163   -2.811924
H        3.871588    4.468399   -3.268034
H        2.615239    5.646062   -2.871113
C        2.415242   -0.474285   -3.930793
H        0.989780    2.234600   -2.395993
H        1.541404   -1.065323   -3.638530
H       -1.474078    4.050565   -1.043110
H        4.277187    1.493686   -3.728364
C        3.264927    4.870953   -2.449289
C       -1.648324    2.994744   -1.273165
H       -5.521284    0.727217    1.445869
C       -3.002364    2.533289   -0.733678
H       -3.126913    1.480245   -1.010680
H        0.818570   -3.537352   -2.840885
H        0.739707    5.838044   -1.628981
C       -0.923488   -5.471075   -2.035733
H       -1.827466   -5.926985   -1.618955
H        5.209072   -0.012420   -3.829706
H       -0.154401   -6.250294   -2.083491
C        2.453354    3.749507   -1.789270
H       -5.255714    0.932515   -0.278344
C        4.571993    0.593831   -3.174774
H       -3.141944    4.755259    0.796564
H        3.939625    5.355067   -1.735476
H       -0.827796    2.427110   -0.820784
H        3.871394   -2.673943   -3.751374
C       -5.284439    0.187630    0.524804
H       -4.928362   -2.287821    0.020718
H       -1.182892   -3.464650   -1.350351
C        3.334741   -0.200250   -2.737289
C        0.852350    5.344374   -0.665513
C        0.891982   -3.763203   -1.771597
H        3.162612    2.980191   -1.465192
C       -0.446879   -4.261395   -1.222178
H        1.669065   -4.523069   -1.641944
H       -3.064956   -4.772285   -0.416052
C       -3.061065    2.608230    0.783928
H        2.778141    0.442079   -2.043343
H       -0.517279    6.675240    0.326999
C       -3.169163    3.853866    1.404847
H        5.170009    0.912615   -2.314806
H       -6.088447   -0.517384    0.310396
C       -3.969499   -1.894202    0.335870
C        1.696466    4.238750   -0.558455
C       -3.949116   -0.523776    0.631882
H       -3.101566   -4.892041    1.339141
H        1.232036   -2.860227   -1.252628
C        3.958694   -2.655080   -2.668106
C        0.144308    5.818721    0.431454
C       -3.453678   -4.300168    0.490467
C        3.718994   -1.465585   -1.978269
C       -2.973767   -2.864032    0.579765
N       -2.862306    0.149963    1.006760
C       -3.058547    1.449344    1.583068
Mg       -0.914144   -0.634843    0.829449
H        4.488038   -4.735590   -2.546727
C       -3.334451    3.962729    2.778355
H       -3.435852    4.940753    3.242296
C        4.300784   -3.818986   -1.992997
C       -0.316599   -4.549780    0.265039
N       -1.707450   -2.593456    0.878737
H       -4.543107   -4.340831    0.457347
Mg        1.841948    0.544464    0.584023
C        1.835678    3.613689    0.698652
H        0.843146   -6.324916   -0.075248
C        0.295274    5.198859    1.664360
H        3.877112    4.516216    2.185429
N        2.679105    2.459526    0.809070
C        0.411886   -5.667707    0.676782
C        3.871733   -1.457566   -0.576550
C       -0.879904   -3.710286    1.245287
C       -3.236791    1.547607    2.979703
H       -5.491135    0.134822    3.740589
C       -3.386488    2.811220    3.552001
N        3.748292   -0.210065    0.119305
H       -0.253865    5.576176    2.524684
C        1.153336    4.109669    1.826010
C        4.372269   -3.814523   -0.606421
C        3.971566    2.682875    1.036607
H        6.280635   -0.634516   -0.876356
C        4.448125    4.085047    1.358866
C        4.888543    0.410097    0.414037
H       -0.206715    2.011693    2.984564
C        4.161945   -2.644581    0.124218
H       -3.537893    2.894560    4.626727
H       -4.930927    1.020855    5.166746
C        4.977244    1.708150    0.948209
C       -4.707737    0.176400    4.504491
H        4.606544   -4.737480   -0.081521
H        4.300973    4.745461    0.498016
C        0.587200   -5.959301    2.020961
H       -3.154117   -0.566902    3.245346
C       -3.316649    0.315374    3.873182
H        5.507215    4.087017    1.619897
C        6.220485   -0.270517    0.153272
C       -0.649813   -3.959117    2.615773
H       -1.257185   -2.024333    3.263113
H       -0.731957    3.472857    3.815845
H        5.978573    2.048610    1.183089
H        2.060375   -2.541620    1.901267
C        0.108476    2.780976    3.698040
H        1.141250   -6.844279    2.323378
C        1.360585    3.512292    3.210919
H        7.047307    0.417982    0.332246
H       -4.769380   -0.741698    5.099856
H        2.170778    2.779153    3.135491
C        0.070866   -5.097158    2.979581
H        2.685579   -4.189990    1.889804
H        6.348039   -1.141344    0.803487
C       -1.204352   -3.033482    3.692017
C        2.899329   -3.169078    2.223320
H        0.734961   -2.743475    4.651238
C        4.229156   -2.672221    1.645684
H        4.377199   -1.644640    1.993434
H       -3.322644   -3.356544    3.243167
H        0.291443    2.301762    4.667260
H        0.986744    5.302403    4.408137
C       -2.232089    0.323548    4.956093
H       -2.306494    1.211743    5.593939
C        1.784911    4.571626    4.236391
H        2.674161    5.123492    3.913989
H       -1.228095    0.315016    4.517071
C       -0.304405   -2.949702    4.928241
H        0.236624   -5.313365    4.031342
C       -2.632535   -3.428197    4.089977
H        2.926430   -3.169726    3.320005
H       -0.647481   -2.147095    5.588698
H       -3.009229   -2.772648    4.884407
H        5.239929   -4.582547    1.990356
H       -2.330223   -0.556289    5.602539
H        6.348377   -3.227519    1.736080
C        5.390651   -3.514794    2.183911
H       -0.323493   -3.877237    5.511177
H        2.010341    4.098923    5.198415
H       -2.654614   -4.458618    4.463967
H        5.472161   -3.392069    3.268963
C       -1.943683    0.227847   -3.768607
C       -3.118632    0.960478   -3.856394
C       -1.982692   -1.082949   -3.311030
C       -4.321334    0.403011   -3.439299
C       -3.187584   -1.653277   -2.922348
C       -4.355584   -0.902470   -2.966437
F       -0.785782    0.778240   -4.128483
F       -3.085317    2.211408   -4.316584
F       -5.440588    1.122448   -3.487886
F       -5.508539   -1.434709   -2.568982
F       -3.223253   -2.922345   -2.521183
F       -0.858679   -1.798173   -3.252681

158
TS-1
H       -3.919357    2.858688   -2.894982
H       -4.310303    4.129710   -1.728861
C       -4.109640    3.057304   -1.833904
H       -5.019609    2.523162   -1.544308
H        1.850897    5.306386   -3.430379
H        0.472027    5.700069   -2.391412
H        2.028534   -0.604858   -5.444423
H       -1.529050    3.515974   -2.436512
H        2.735745   -2.219430   -5.407283
H       -1.349859   -5.870946   -2.128278
C        1.304176    5.000041   -2.531458
H        3.545924    6.568424   -2.057114
H        2.177436    7.175060   -1.121768
C        2.338309   -1.416486   -4.776308
H        0.883546    4.010216   -2.715897
H        1.452340   -1.794582   -4.258586
H       -1.812127    4.526361   -1.023868
H        4.409074    0.230592   -5.326664
C        2.917660    6.369421   -1.182126
C       -1.682668    3.490393   -1.353888
H       -5.518517    0.940759    0.980948
C       -2.900885    2.638850   -0.984911
H       -2.675680    1.590337   -1.213291
H        0.509162   -4.162684   -2.664669
H        0.326003    6.416290   -0.076233
C       -1.016553   -5.858698   -1.084871
H       -1.867577   -6.124713   -0.450935
H        5.157981   -1.335837   -4.969056
H       -0.263543   -6.647049   -0.972900
C        2.236337    4.999798   -1.314486
H       -5.247854    0.561112   -0.718089
C        4.654716   -0.470678   -4.521393
H       -3.516522    4.855141    0.376495
H        3.544574    6.431697   -0.287426
H       -0.771941    3.114806   -0.873817
H        3.806547   -3.567725   -4.060754
C       -5.272326    0.132119    0.290001
H       -4.803496   -2.370720    0.266720
H       -1.185237   -3.725242   -0.959285
C        3.383987   -0.904138   -3.779059
C        0.529888    5.492488    0.461651
C        0.791710   -4.201911   -1.605955
H        3.012929    4.251640   -1.502109
C       -0.433426   -4.483294   -0.731179
H        1.543405   -4.990394   -1.492366
H       -3.422558   -4.670527    0.129884
C       -3.185050    2.736505    0.506073
H        2.971668   -0.014321   -3.295190
H       -0.961727    5.879088    1.962796
C       -3.491281    3.992008    1.038395
H        5.364708    0.026099   -3.853172
H       -6.065729   -0.616499    0.321136
C       -3.866839   -1.883581    0.515960
C        1.498296    4.616237   -0.036195
C       -3.919479   -0.487703    0.586328
H       -2.606878   -4.797959    1.696461
H        1.268781   -3.253970   -1.346406
C        3.890358   -3.260351   -3.021049
C       -0.190669    5.200201    1.608227
C       -3.302587   -4.197112    1.110562
C        3.694052   -1.918205   -2.685012
C       -2.833201   -2.767190    0.913812
N       -2.875325    0.298878    0.880952
C       -3.165346    1.620306    1.362349
Mg       -1.002103   -0.484015    0.435781
H        4.349379   -5.244992   -2.336281
C       -3.767508    4.160212    2.384700
H       -4.010421    5.144200    2.777942
C        4.195410   -4.206371   -2.054327
C       -0.086921   -4.376141    0.746791
N       -1.569138   -2.416716    1.098032
H       -4.279878   -4.203611    1.598692
Mg        1.841826    0.665060   -0.569074
C        1.750305    3.423488    0.671426
H        1.252477   -6.050210    0.631434
C        0.072833    4.026873    2.304495
H        3.786220    4.446900    1.503419
N        2.666232    2.441393    0.171618
C        0.814149   -5.299328    1.285316
C        3.831962   -1.537391   -1.337448
C       -0.646304   -3.401039    1.597399
C       -3.437094    1.783008    2.744300
H       -5.200675   -0.449820    2.875612
C       -3.733651    3.056873    3.228281
N        3.705809   -0.158268   -0.958370
H       -0.502641    3.805078    3.198979
C        1.052217    3.136698    1.866346
C        4.288959   -3.824897   -0.721090
C        3.970718    2.667689    0.246446
H        6.145721   -0.756383   -1.987197
C        4.518598    3.934813    0.878239
C        4.851334    0.501294   -0.766876
H       -0.659041    1.301386    3.008024
C        4.113026   -2.495903   -0.338588
H       -3.951198    3.189955    4.284778
H       -5.584762    0.736725    4.138566
C        4.964411    1.795087   -0.238323
C       -4.858207   -0.020356    3.820185
H        4.512457   -4.575957    0.031536
H        4.841831    4.627352    0.093875
C        1.149372   -5.285067    2.630109
H       -2.796824   -0.171495    3.281049
C       -3.455584    0.595648    3.702853
H        5.397385    3.694264    1.481662
C        6.177118   -0.179532   -1.061094
C       -0.297597   -3.367521    2.966082
H       -1.078170   -1.425853    3.339249
H        0.074559    2.095071    4.407112
H        5.979480    2.161650   -0.130202
H        2.147591   -1.375519    1.248535
C        0.273703    1.409266    3.575445
H        1.843519   -6.018811    3.031716
C        1.416352    1.914010    2.698100
H        6.979457    0.557192   -1.124714
H       -4.858897   -0.823863    4.565842
H        1.672114    1.098319    2.008832
C        0.591066   -4.321874    3.460841
H        2.373116   -3.043904    1.772157
H        6.425486   -0.884422   -0.259645
C       -0.926529   -2.351280    3.908877
C        2.830962   -2.050252    1.780083
H        0.975657   -1.759740    4.814261
C        4.217639   -2.087943    1.128476
H        4.626827   -1.072754    1.170299
H       -3.012089   -2.927660    3.556041
H        0.534938    0.439569    4.012210
H        2.480156    3.013072    4.244155
C       -2.945349    0.947315    5.105453
H       -3.663902    1.566605    5.654275
C        2.660786    2.179926    3.555069
H        3.529676    2.429890    2.939827
H       -1.992698    1.483452    5.074642
C       -0.048489   -2.008069    5.115173
H        0.857223   -4.311515    4.513889
C       -2.304282   -2.833343    4.385067
H        2.895335   -1.707832    2.820803
H       -0.467823   -1.147094    5.647413
H       -2.732323   -2.131820    5.110229
H        4.726596   -3.985098    2.091346
H       -2.803597    0.033198    5.692780
H        6.130223   -3.095340    1.470957
C        5.150176   -2.984627    1.947472
H        0.002362   -2.836296    5.830948
H        2.913227    1.294424    4.149735
H       -2.215927   -3.810946    4.873043
H        5.301695   -2.553515    2.942379
C        0.088525    0.995094   -3.006738
C       -0.759870    1.628321   -3.886727
C       -0.254160   -0.168110   -2.308211
C       -2.000078    1.063963   -4.167641
C       -1.485427   -0.740505   -2.660105
C       -2.365958   -0.112936   -3.523105
F        1.250671    1.612572   -2.619480
F       -0.419523    2.792004   -4.444912
F       -2.840589    1.665685   -5.015036
F       -3.571905   -0.637146   -3.740203
F       -1.904906   -1.833218   -1.990153
F        0.840646   -1.038853   -2.038883

158
Int-B
H       -4.762741    2.956156   -1.990295
H       -4.684878    4.143716   -0.680518
C       -4.664709    3.071242   -0.905391
H       -5.544559    2.617049   -0.438178
H        1.138936    3.699848   -4.159813
H        0.310680    5.071515   -3.417205
H        2.498814   -0.574243   -5.028177
H       -2.235356    2.907717   -2.204679
H        3.412222   -2.078433   -4.892802
H       -1.872113   -4.909626   -3.369839
C        0.716289    4.072529   -3.222422
H        3.301365    4.797638   -3.534490
H        2.570578    6.087895   -2.563450
C        2.747013   -1.396385   -4.351238
H       -0.116900    3.420273   -2.944579
H        1.822956   -1.936113   -4.118871
H       -2.104501    4.134520   -0.930183
H        4.617141    0.498008   -4.303231
C        2.926015    5.051057   -2.537078
C       -2.161508    3.057271   -1.120669
H       -5.649653    0.140642    2.644867
C       -3.362608    2.424755   -0.415287
H       -3.394601    1.366286   -0.693058
H       -0.142032   -3.008494   -3.329175
H        0.061048    6.093290   -1.520750
C       -1.490703   -5.235602   -2.396197
H       -2.297836   -5.757505   -1.872271
H        5.479733   -0.951021   -3.758234
H       -0.693821   -5.964580   -2.581986
C        1.792822    4.098459   -2.132775
H       -5.651702    1.020974    1.123513
C        4.751177   -0.187811   -3.459609
H       -3.234051    4.654634    1.107938
H        3.769293    5.001101   -1.841595
H       -1.215362    2.621692   -0.780759
H        3.626120   -3.552407   -3.325448
C       -5.573574    0.021316    1.558563
H       -5.337967   -2.389381    0.723210
H       -1.785823   -3.302064   -1.534065
C        3.411622   -0.838987   -3.088431
C        0.346152    5.530511   -0.634955
C        0.189766   -3.374189   -2.349082
H        2.216255    3.091025   -2.067791
C       -0.973135   -4.031120   -1.599322
H        1.006919   -4.086111   -2.507614
H       -3.546437   -4.705912   -0.454011
C       -3.233170    2.505682    1.098763
H        2.761198   -0.042451   -2.706971
H       -0.884311    6.714897    0.671657
C       -3.207285    3.755510    1.720503
H        5.174081    0.386855   -2.631360
H       -6.416497   -0.584198    1.222452
C       -4.335259   -1.992029    0.827290
C        1.230217    4.457011   -0.761293
C       -4.258614   -0.637343    1.197092
H       -3.206001   -5.053864    1.237925
H        0.603976   -2.527422   -1.790951
C        3.651927   -3.235779   -2.286669
C       -0.186906    5.884139    0.596897
C       -3.747885   -4.378784    0.571635
C        3.560855   -1.877194   -1.978949
C       -3.298627   -2.940327    0.738442
N       -3.126512    0.055513    1.287402
C       -3.177487    1.348163    1.899023
Mg       -1.445410   -0.701911    0.353944
H        3.794340   -5.250975   -1.551102
C       -3.160388    3.869893    3.102851
H       -3.150722    4.850959    3.571508
C        3.743248   -4.197156   -1.288741
C       -0.563616   -4.407465   -0.182666
N       -1.999753   -2.651840    0.794823
H       -4.818024   -4.478704    0.758503
Mg        1.745684    0.782513   -0.014340
C        1.603037    3.759179    0.405506
H        0.769699   -5.953635   -0.855650
C        0.176916    5.175522    1.734361
H        4.053485    4.399466    1.948854
N        2.500477    2.643186    0.301084
C        0.351961   -5.444565    0.010598
C        3.618877   -1.498773   -0.621359
C       -1.080775   -3.741412    0.944295
C       -3.141530    1.451267    3.305479
H       -5.168500    0.398387    4.873162
C       -3.138586    2.720898    3.883968
N        3.551211   -0.106895   -0.275307
H       -0.248637    5.452988    2.695500
C        1.088275    4.121681    1.665652
C        3.755957   -3.810587    0.043709
C        3.802398    2.862627    0.471413
H        6.055321   -0.894968   -0.944897
C        4.283238    4.237601    0.889020
C        4.696248    0.527438   -0.023187
H        0.337718    1.577468    2.547674
C        3.714980   -2.462395    0.401219
H       -3.110364    2.812225    4.968030
H       -3.989148    1.049359    6.018071
C        4.804105    1.884671    0.330436
C       -4.168327    0.247581    5.292876
H        3.804340   -4.570041    0.819890
H        3.781250    5.032176    0.333781
C        0.726184   -5.842960    1.284216
H       -3.274970   -0.662266    3.578142
C       -3.091941    0.219410    4.201332
H        5.361817    4.331710    0.755644
C        6.005021   -0.236664   -0.075011
C       -0.687495   -4.119448    2.249027
H       -1.283796   -2.317282    3.195898
H       -0.499326    2.791289    3.518988
H        5.813743    2.231930    0.515101
H        1.638188   -1.513471    2.003782
C        0.476827    2.331497    3.330465
H        1.426478   -6.663735    1.418548
C        1.510231    3.389835    2.932940
H        6.852950    0.449362   -0.096320
H       -4.171948   -0.698718    5.844934
H        2.449115    2.867761    2.720354
C        0.201523   -5.185445    2.391415
H        1.994215   -3.186019    2.444793
H        6.101724   -0.872737    0.812040
C       -1.211164   -3.376419    3.476775
C        2.368572   -2.158422    2.504568
H        0.752956   -3.224306    4.441493
C        3.759663   -2.059855    1.870009
H        4.071217   -1.012003    1.925295
H       -3.374136   -3.605064    3.141436
H        0.791456    1.812255    4.243487
H        0.855301    4.813837    4.460919
C       -1.702919    0.053687    4.828144
H       -1.441206    0.925572    5.439551
C        1.777415    4.343871    4.102019
H        2.473061    5.142439    3.821779
H       -0.929166   -0.059859    4.060584
C       -0.280366   -3.481312    4.689212
H        0.507714   -5.499481    3.385309
C       -2.617423   -3.832028    3.895647
H        2.409146   -1.864282    3.560483
H       -0.618974   -2.800355    5.476593
H       -2.915361   -3.322528    4.820376
H        4.458930   -3.920914    2.785752
H       -1.676112   -0.831174    5.474665
H        5.763684   -2.873526    2.208742
C        4.773528   -2.877260    2.677632
H       -0.288514   -4.491020    5.116169
H        2.209209    3.793683    4.944551
H       -2.631153   -4.911409    4.089348
H        4.871576   -2.462881    3.686415
C       -0.256631    0.386695   -2.488315
C       -0.129054    0.527884   -3.861339
C       -1.246375   -0.271681   -1.809697
C       -1.111297   -0.046269   -4.654947
C       -2.202081   -0.804419   -2.660432
C       -2.167270   -0.717606   -4.047143
F        0.782978    1.030864   -1.771556
F        0.899920    1.179679   -4.418822
F       -1.046502    0.052166   -5.983431
F       -3.120776   -1.262618   -4.806779
F       -3.252760   -1.480591   -2.134730
F        0.292719   -0.028882    0.837254

158
X1
H       -4.682135    2.173697   -2.791799
H       -4.891152    3.646828   -1.836716
C       -4.733547    2.564475   -1.769173
H       -5.613351    2.132014   -1.282171
H        0.824779    4.620398   -4.374620
H       -0.429518    5.208802   -3.271751
H        2.174270   -1.369227   -5.413030
H       -2.213722    2.716351   -2.746122
H        2.811674   -2.959762   -4.988192
H       -1.089681   -5.895831   -1.634686
C        0.410182    4.510246   -3.366475
H        2.504101    6.322482   -3.461016
H        1.203940    6.952225   -2.446814
C        2.469677   -2.005626   -4.571190
H        0.009667    3.499303   -3.270026
H        1.585182   -2.194123   -3.957924
H       -2.342111    4.030267   -1.568929
H        4.568229   -0.602799   -5.549746
C        2.017147    6.218899   -2.485267
C       -2.253353    2.943548   -1.676093
H       -5.565850    0.735919    1.578690
C       -3.438228    2.234615   -1.016723
H       -3.281321    1.152675   -1.095298
H        0.507037   -4.046894   -2.386958
H       -0.433483    6.201953   -1.063789
C       -0.648827   -5.805968   -0.636204
H       -1.375253   -6.177120    0.093583
H        5.262528   -2.093772   -4.892963
H        0.219351   -6.473637   -0.601997
C        1.479798    4.791924   -2.304762
H       -5.476309    0.286640   -0.121071
C        4.822826   -1.126800   -4.621809
H       -4.030349    4.630580    0.052847
H        2.739453    6.490291   -1.709906
H       -1.301879    2.649467   -1.218403
H        4.119554   -3.950450   -3.495428
C       -5.341223   -0.088850    0.899418
H       -4.689912   -2.548006    1.011848
H       -1.108199   -3.711575   -0.547373
C        3.571610   -1.319772   -3.754544
C       -0.061619    5.407185   -0.419969
C        0.857063   -3.936028   -1.353300
H        2.305214    4.091791   -2.473528
C       -0.238293   -4.351287   -0.367217
H        1.749868   -4.558465   -1.233421
H       -2.765910   -4.830255    0.913092
C       -3.506421    2.587137    0.460122
H        3.206799   -0.328335   -3.469007
H       -1.406872    5.893802    1.186458
C       -3.831149    3.894368    0.829035
H        5.591203   -0.540393   -4.108827
H       -6.060612   -0.892198    1.065488
C       -3.768915   -1.982487    1.094639
C        0.943584    4.561270   -0.896457
C       -3.917461   -0.588921    1.055415
H       -2.266983   -4.557774    2.581556
H        1.159091   -2.896008   -1.211420
C        4.158223   -3.445356   -2.532733
C       -0.606552    5.244139    0.843035
C       -2.923122   -4.192570    1.788992
C        3.891630   -2.075246   -2.469843
C       -2.628931   -2.748703    1.428770
N       -2.909038    0.284733    1.142969
C       -3.247338    1.640769    1.467150
Mg       -1.063095   -0.429416    0.493583
H        4.670286   -5.239843   -1.465395
C       -3.906964    4.268562    2.161250
H       -4.167972    5.288929    2.431136
C        4.468897   -4.173843   -1.394004
C        0.213152   -4.141089    1.072546
N       -1.384936   -2.287050    1.433144
H       -3.961234   -4.303782    2.105775
Mg        1.768332    0.623606   -0.768931
C        1.418130    3.539056   -0.050884
H        1.669856   -5.715246    0.945343
C       -0.130255    4.235260    1.671451
H        3.350254    4.919582    0.426141
N        2.408460    2.598243   -0.490612
C        1.218756   -4.963183    1.589061
C        3.969098   -1.435601   -1.217488
C       -0.349543   -3.158759    1.910723
C       -3.324984    2.009136    2.831416
H       -4.796048   -0.353209    3.494505
C       -3.653125    3.326893    3.151555
N        3.723852   -0.025748   -1.100099
H       -0.572934    4.110702    2.655943
C        0.892818    3.385506    1.253125
C        4.520328   -3.535280   -0.160708
C        3.681128    2.983189   -0.533004
H        6.200320   -0.582999   -2.070630
C        4.082291    4.409521   -0.201268
C        4.792249    0.768217   -1.105683
H       -0.472849    1.605988    2.849319
C        4.287557   -2.164875   -0.051552
H       -3.721521    3.622864    4.195128
H       -5.199283    0.999152    4.572576
C        4.762295    2.153020   -0.877843
C       -4.423168    0.270045    4.310892
H        4.761106   -4.112247    0.728165
H        4.191459    4.983045   -1.127696
C        1.637767   -4.852194    2.906282
H       -2.423975    0.227260    3.558445
C       -3.113815    0.986583    3.944182
H        5.051022    4.416227    0.303143
C        6.177956    0.177761   -1.288652
C        0.100404   -3.006676    3.240856
H       -0.718384   -1.067923    3.499588
H        0.315496    2.661336    4.028769
H        5.727903    2.646113   -0.898008
H        2.238491   -0.973584    1.355455
C        0.497474    1.881938    3.280172
H        2.405376   -5.516350    3.295369
C        1.480490    2.356926    2.212200
H        6.902871    0.958315   -1.524683
H       -4.269248   -0.383538    5.177112
H        1.764508    1.470636    1.629537
C        1.075495   -3.878925    3.723960
H        2.668993   -2.444779    2.219340
H        6.496601   -0.314957   -0.362557
C       -0.482525   -1.925749    4.142103
C        3.010272   -1.431629    1.989089
H        1.472700   -1.188214    4.791211
C        4.378044   -1.465983    1.301170
H        4.684133   -0.429358    1.124626
H       -2.580051   -2.562026    4.060644
H        0.905432    1.013569    3.809774
H        2.553315    3.794263    3.441396
C       -2.502782    1.587032    5.215068
H       -3.227770    2.201844    5.760822
C        2.761957    2.879473    2.874717
H        3.538021    3.104442    2.138003
H       -1.628693    2.207677    4.999630
C        0.493387   -1.435978    5.215617
H        1.418090   -3.785672    4.750803
C       -1.792608   -2.382028    4.798720
H        3.055067   -0.858269    2.924309
H        0.092332   -0.538220    5.699416
H       -2.159364   -1.618477    5.494990
H        5.104050   -3.080584    2.587901
H       -2.192401    0.784246    5.893829
H        6.390912   -2.192157    1.752416
C        5.415366   -2.089414    2.239493
H        0.646043   -2.184869    6.001132
H        3.165109    2.133380    3.569349
H       -1.633464   -3.306369    5.366465
H        5.541636   -1.460922    3.127194
C        0.172009    0.908458   -3.561610
C       -0.791803    1.182848   -4.511189
C       -0.119874    0.070974   -2.460785
C       -2.063328    0.620734   -4.451965
C       -1.371109   -0.549031   -2.470997
C       -2.349897   -0.229010   -3.390350
F       -0.511707    2.010889   -5.524254
F       -2.995939    0.898877   -5.369294
F       -3.584868   -0.713587   -3.245914
F       -1.765985   -1.298653   -1.384738
F        1.088413   -0.768340   -2.122261
H        1.151243    1.364958   -3.677109

158
X2
H       -4.258174    2.833238   -2.748059
H       -4.434336    4.186569   -1.623003
C       -4.365155    3.094849   -1.688993
H       -5.312998    2.681326   -1.330124
H        1.473774    5.047591   -3.535288
H        0.155879    5.516635   -2.446718
H        2.352453   -0.898709   -5.414490
H       -1.767696    3.165830   -2.445725
H        2.884983   -2.563377   -5.170458
H       -1.463132   -5.452912   -2.487683
C        0.982274    4.809563   -2.584722
H        3.162177    6.501628   -2.300359
H        1.827456    7.071768   -1.294939
C        2.565111   -1.653941   -4.649036
H        0.553721    3.808021   -2.659250
H        1.636347   -1.874410   -4.116395
H       -1.898169    4.315505   -1.106836
H        4.778348   -0.251435   -5.319294
C        2.601513    6.300974   -1.380836
C       -1.881290    3.249570   -1.360092
H       -5.606875    0.887862    1.342596
C       -3.166338    2.561822   -0.894376
H       -3.082828    1.490039   -1.107899
H        0.476075   -3.824751   -2.880993
H        0.080024    6.263905   -0.111089
C       -1.160006   -5.534890   -1.438230
H       -2.046516   -5.776195   -0.845188
H        5.368937   -1.846225   -4.822501
H       -0.468689   -6.381889   -1.359821
C        1.982714    4.897095   -1.426883
H       -5.401454    0.718874   -0.397004
C        4.953386   -0.900748   -4.454227
H       -3.679693    4.834865    0.452618
H        3.280415    6.422250   -0.531409
H       -0.996631    2.817306   -0.878067
H        4.029628   -3.814376   -3.743936
C       -5.379633    0.170490    0.551164
H       -4.913828   -2.331031    0.362519
H       -1.188679   -3.411419   -1.134630
C        3.644798   -1.139070   -3.689159
C        0.354724    5.361526    0.431967
C        0.755522   -3.966088   -1.829919
H        2.780909    4.177699   -1.634841
C       -0.486172   -4.235555   -0.975762
H        1.456242   -4.806415   -1.785063
H       -3.695200   -4.562129    0.068459
C       -3.330902    2.720362    0.608076
H        3.307756   -0.175698   -3.298589
H       -1.063973    5.716085    2.009530
C       -3.593161    3.988307    1.130976
H        5.711420   -0.421155   -3.827601
H       -6.162817   -0.588808    0.525144
C       -3.964667   -1.852382    0.578988
C        1.334319    4.518758   -0.100092
C       -4.011692   -0.461720    0.727750
H       -2.596400   -4.846442    1.432113
H        1.291915   -3.074255   -1.497177
C        4.041998   -3.435803   -2.724126
C       -0.285589    5.063481    1.623898
C       -3.369102   -4.184309    1.043382
C        3.852243   -2.069766   -2.500709
C       -2.909795   -2.745069    0.884383
N       -2.951968    0.307511    1.003042
C       -3.217606    1.630047    1.488947
Mg       -1.098780   -0.443111    0.405040
H        4.381139   -5.378472   -1.867979
C       -3.747268    4.186454    2.494017
H       -3.958409    5.179035    2.884362
C        4.240703   -4.318177   -1.672615
C       -0.135634   -4.277073    0.505581
N       -1.642131   -2.390233    1.030151
H       -4.235483   -4.220951    1.709181
Mg        1.842909    0.592150   -0.586028
C        1.680478    3.355760    0.615369
H        1.204556   -5.935388    0.241366
C        0.066597    3.916328    2.325086
H        3.695342    4.482772    1.376310
N        2.622577    2.411130    0.093291
C        0.761399   -5.248262    0.959194
C        3.897247   -1.594666   -1.175646
C       -0.699193   -3.390375    1.443153
C       -3.372515    1.819667    2.882833
H       -5.035959   -0.498730    3.118368
C       -3.634307    3.104676    3.359313
N        3.745175   -0.194690   -0.895154
H       -0.449639    3.688543    3.253676
C        1.057373    3.058939    1.849006
C        4.254949   -3.841596   -0.367452
C        3.918734    2.691668    0.145405
H        6.225364   -0.830222   -1.799699
C        4.416074    4.011968    0.706263
C        4.871193    0.499428   -0.728082
H       -0.531444    1.182773    3.086711
C        4.101408   -2.482282   -0.096774
H       -3.761300    3.263997    4.426971
H       -5.433502    0.726802    4.341065
C        4.942529    1.832144   -0.295043
C       -4.687269   -0.015990    4.034618
H        4.404339   -4.538838    0.452777
H        4.617375    4.707041   -0.115897
C        1.082012   -5.362975    2.303452
H       -2.645164   -0.104478    3.414059
C       -3.311538    0.645508    3.855508
H        5.355386    3.859105    1.242420
C        6.215756   -0.176975   -0.925791
C       -0.341428   -3.464491    2.806741
H       -1.046048   -1.524792    3.293633
H        0.251297    1.993015    4.450827
H        5.945189    2.235740   -0.206308
H        2.040731   -1.394049    1.374925
C        0.425558    1.316826    3.605928
H        1.765994   -6.137917    2.640059
C        1.506049    1.857830    2.672159
H        7.009749    0.565206   -1.022491
H       -4.640164   -0.786468    4.812738
H        1.757319    1.047108    1.976142
C        0.531955   -4.471409    3.217057
H        2.373935   -2.986846    2.049338
H        6.444019   -0.808114   -0.058834
C       -0.914222   -2.480036    3.817721
C        2.763114   -1.967374    1.971145
H        1.035163   -1.994530    4.684048
C        4.157744   -1.967289    1.337980
H        4.505750   -0.929374    1.310418
H       -3.033819   -2.947624    3.513099
H        0.735312    0.351724    4.022375
H        2.605524    3.006370    4.156835
C       -2.758410    1.025409    5.233432
H       -3.480754    1.613852    5.810939
C        2.779772    2.171898    3.467648
H        3.611937    2.440335    2.810835
H       -1.832982    1.603459    5.161338
C        0.013544   -2.221894    5.008176
H        0.801861   -4.552674    4.266378
C       -2.294847   -2.923913    4.319365
H        2.789849   -1.527561    2.976926
H       -0.358495   -1.371834    5.591140
H       -2.664117   -2.235198    5.088623
H        4.778450   -3.762762    2.426369
H       -2.550319    0.119059    5.813801
H        6.125880   -2.821901    1.762609
C        5.134872   -2.746766    2.223101
H        0.058098   -3.082792    5.685000
H        3.086502    1.300947    4.058558
H       -2.236407   -3.924913    4.762518
H        5.245121   -2.244656    3.189943
C        0.431478    1.179621   -3.354320
C       -0.351030    1.767035   -4.323535
C       -0.024985    0.204613   -2.457851
C       -1.669108    1.343719   -4.443189
C       -1.341908   -0.209408   -2.648825
C       -2.178517    0.382054   -3.577748
F        1.704416    1.617049   -3.153153
F       -2.477937    1.875800   -5.367385
F       -3.470967    0.049768   -3.621333
F       -1.899789   -1.054898   -1.734799
F        1.006643   -0.756200   -2.100946
H        0.044345    2.544443   -4.967584

158
X3
H       -3.970943    2.920311   -2.848652
H       -4.310823    4.180879   -1.655568
C       -4.137616    3.106026   -1.781428
H       -5.053752    2.587833   -1.482144
H        1.811262    5.290005   -3.437904
H        0.435210    5.678116   -2.392837
H        2.024090   -0.635086   -5.435605
H       -1.549604    3.472191   -2.444985
H        2.746755   -2.243048   -5.392319
H       -1.351170   -5.855122   -2.157206
C        1.272566    4.984416   -2.533835
H        3.507797    6.570608   -2.085356
H        2.141839    7.176638   -1.145906
C        2.340035   -1.442013   -4.764747
H        0.859855    3.989775   -2.710439
H        1.456045   -1.826810   -4.248546
H       -1.788872    4.505164   -1.036835
H        4.399330    0.218131   -5.316007
C        2.886122    6.374624   -1.204976
C       -1.688703    3.463504   -1.359922
H       -5.515093    0.947157    1.006884
C       -2.921330    2.644559   -0.967134
H       -2.731559    1.592300   -1.211592
H        0.528089   -4.161737   -2.679837
H        0.307629    6.418433   -0.073979
C       -1.027237   -5.846546   -1.110789
H       -1.887429   -6.101011   -0.484712
H        5.160447   -1.339864   -4.947172
H       -0.285517   -6.644520   -0.991215
C        2.212084    5.000139   -1.322710
H       -5.245561    0.592943   -0.697721
C        4.648034   -0.476664   -4.506054
H       -3.475942    4.865025    0.412473
H        3.518317    6.446956   -0.314678
H       -0.780847    3.069827   -0.888783
H        3.816742   -3.579470   -4.033061
C       -5.271150    0.148393    0.303596
H       -4.806763   -2.356790    0.250948
H       -1.168270   -3.710336   -0.985206
C        3.378226   -0.917007   -3.766214
C        0.518734    5.497335    0.465821
C        0.805456   -4.214441   -1.620344
H        2.992121    4.255411   -1.509471
C       -0.428652   -4.478819   -0.752943
H        1.541629   -5.018034   -1.510021
H       -3.443338   -4.654251    0.097003
C       -3.173777    2.741084    0.529761
H        2.957371   -0.028417   -3.287861
H       -0.957792    5.887893    1.980580
C       -3.456305    3.998635    1.070320
H        5.351093    0.029930   -3.837859
H       -6.066310   -0.598772    0.323666
C       -3.869278   -1.873474    0.504606
C        1.485012    4.621480   -0.036761
C       -3.919743   -0.478486    0.591186
H       -2.610333   -4.802231    1.653034
H        1.299430   -3.278029   -1.351384
C        3.896341   -3.266276   -2.994755
C       -0.189507    5.208514    1.620953
C       -3.309734   -4.192192    1.081299
C        3.692066   -1.923482   -2.666361
C       -2.836390   -2.762324    0.893610
N       -2.873761    0.301884    0.893629
C       -3.154716    1.622000    1.382170
Mg       -1.002663   -0.477027    0.427712
H        4.362335   -5.245196   -2.297996
C       -3.715737    4.165230    2.420128
H       -3.940231    5.150990    2.819946
C        4.202738   -4.205788   -2.022094
C       -0.089430   -4.376704    0.726843
N       -1.571506   -2.415929    1.078863
H       -4.281482   -4.199319    1.580507
Mg        1.831385    0.678956   -0.568229
C        1.746325    3.432811    0.673854
H        1.247132   -6.052855    0.611879
C        0.082682    4.038457    2.319502
H        3.785864    4.459144    1.496494
N        2.661258    2.452142    0.170496
C        0.807417   -5.303398    1.266477
C        3.824915   -1.534436   -1.320583
C       -0.651367   -3.403346    1.577803
C       -3.413315    1.782444    2.766895
H       -5.190624   -0.440444    2.887684
C       -3.689950    3.057848    3.258595
N        3.696467   -0.153005   -0.950245
H       -0.484261    3.818786    3.219955
C        1.058878    3.148017    1.875337
C        4.289558   -3.816859   -0.690636
C        3.965532    2.679796    0.239846
H        6.137190   -0.760370   -1.973955
C        4.513745    3.951208    0.862615
C        4.842345    0.507478   -0.763602
H       -0.641293    1.304929    3.020252
C        4.107150   -2.486439   -0.315918
H       -3.896691    3.189259    4.317437
H       -5.568471    0.745965    4.152847
C        4.957503    1.804883   -0.243946
C       -4.846768   -0.015495    3.833809
H        4.513463   -4.562848    0.066910
H        4.821011    4.645097    0.072964
C        1.136387   -5.294673    2.612768
H       -2.786849   -0.178732    3.293353
C       -3.439637    0.590826    3.719699
H        5.402165    3.718031    1.454612
C        6.168108   -0.176111   -1.052519
C       -0.307505   -3.374695    2.947937
H       -1.084194   -1.432215    3.323050
H        0.091517    2.100892    4.418737
H        5.973041    2.171484   -0.140698
H        2.130842   -1.375185    1.261762
C        0.291882    1.416620    3.586025
H        1.827007   -6.031322    3.015166
C        1.430275    1.926696    2.705994
H        6.970586    0.559990   -1.121614
H       -4.854420   -0.820748    4.577517
H        1.687506    1.112451    2.015779
C        0.576492   -4.332739    3.443821
H        2.369639   -3.039013    1.794701
H        6.416014   -0.874485   -0.245214
C       -0.935670   -2.358842    3.891448
C        2.818739   -2.041285    1.798233
H        0.966656   -1.773349    4.799993
C        4.206761   -2.070320    1.149096
H        4.607279   -1.051497    1.186232
H       -3.021989   -2.929737    3.534715
H        0.558244    0.447443    4.021168
H        2.494263    3.029846    4.249181
C       -2.926453    0.931072    5.123929
H       -3.638954    1.555063    5.675355
C        2.676170    2.197649    3.559247
H        3.542073    2.451494    2.941277
H       -1.968278    1.457542    5.095796
C       -0.058514   -2.019126    5.099418
H        0.838151   -4.325825    4.498034
C       -2.314832   -2.839591    4.364796
H        2.878525   -1.692952    2.837354
H       -0.476234   -1.157405    5.631703
H       -2.742222   -2.139947    5.092100
H        4.731187   -3.958467    2.121550
H       -2.794235    0.012985    5.707214
H        6.127622   -3.059493    1.498482
C        5.146091   -2.955001    1.973403
H       -0.010890   -2.848066    5.814624
H        2.934331    1.313062    4.152818
H       -2.228650   -3.819083    4.849377
H        5.292745   -2.517886    2.966439
C        0.101935    0.967150   -3.018500
C       -0.731776    1.585007   -3.921738
C       -0.254846   -0.199089   -2.330669
C       -1.962462    1.030423   -4.251173
C       -1.484466   -0.766796   -2.697633
C       -2.328514   -0.138359   -3.595528
F        1.262215    1.581053   -2.610688
F       -0.354002    2.746986   -4.470002
F       -3.522189   -0.689963   -3.836893
F       -1.913822   -1.864312   -2.040970
F        0.821045   -1.072583   -2.034889
H       -2.613826    1.497041   -4.979090

158
X4
H       -3.896251    2.865023   -2.916237
H       -4.300330    4.131679   -1.750025
C       -4.101174    3.059192   -1.857030
H       -5.017531    2.527338   -1.582966
H        1.867115    5.321185   -3.428261
H        0.495463    5.733269   -2.387918
H        2.002323   -0.537076   -5.421401
H       -1.516292    3.511702   -2.430421
H        2.685448   -2.162801   -5.407307
H       -1.354921   -5.920772   -2.095436
C        1.313062    5.017317   -2.532971
H        3.576683    6.545463   -2.043993
H        2.215065    7.162346   -1.104775
C        2.310199   -1.358518   -4.764476
H        0.872387    4.038450   -2.727469
H        1.426721   -1.727059   -4.235681
H       -1.811613    4.517833   -1.016908
H        4.401435    0.260729   -5.331553
C        2.945074    6.347811   -1.171060
C       -1.680392    3.482938   -1.349550
H       -5.547802    0.890096    1.025428
C       -2.904242    2.632555   -0.995353
H       -2.680909    1.584096   -1.226160
H        0.451855   -4.172310   -2.658255
H        0.329356    6.407724   -0.092997
C       -1.001738   -5.899603   -1.058685
H       -1.830678   -6.195631   -0.408372
H        5.125886   -1.323269   -5.001859
H       -0.221188   -6.662998   -0.964866
C        2.244189    4.988895   -1.315237
H       -5.236283    0.626748   -0.685623
C        4.646078   -0.453594   -4.537515
H       -3.542310    4.846903    0.356388
H        3.571735    6.395151   -0.275496
H       -0.775127    3.104326   -0.861766
H        3.778009   -3.532734   -4.094333
C       -5.276864    0.129812    0.289852
H       -4.807204   -2.375893    0.263407
H       -1.239548   -3.774106   -0.932691
C        3.379167   -0.870769   -3.779594
C        0.530999    5.486918    0.450887
C        0.743895   -4.181068   -1.601354
H        3.009325    4.230181   -1.508424
C       -0.460116   -4.505560   -0.712421
H        1.532971   -4.930882   -1.480448
H       -3.365011   -4.698960    0.143212
C       -3.200786    2.730367    0.493758
H        2.989196    0.022161   -3.282903
H       -0.966075    5.882263    1.944468
C       -3.515115    3.986118    1.021240
H        5.375819    0.022334   -3.875330
H       -6.061596   -0.627833    0.257270
C       -3.870156   -1.888151    0.509985
C        1.500670    4.607653   -0.039290
C       -3.923560   -0.491603    0.581222
H       -2.631998   -4.780055    1.751142
H        1.176496   -3.206885   -1.361385
C        3.870981   -3.238541   -3.051532
C       -0.193520    5.201571    1.596580
C       -3.303944   -4.200845    1.117120
C        3.688252   -1.898874   -2.698464
C       -2.837826   -2.770211    0.916635
N       -2.881912    0.295100    0.879811
C       -3.177425    1.617739    1.354780
Mg       -0.999470   -0.481198    0.448549
H        4.317961   -5.234935   -2.393129
C       -3.795397    4.158116    2.366126
H       -4.044389    5.142339    2.754949
C        4.174493   -4.198417   -2.098123
C       -0.101267   -4.385008    0.761637
N       -1.575658   -2.418066    1.106805
H       -4.304688   -4.209513    1.554537
Mg        1.845081    0.649329   -0.554347
C        1.751162    3.418690    0.675905
H        1.238226   -6.059123    0.649631
C        0.068689    4.032738    2.300682
H        3.781451    4.451622    1.502490
N        2.668450    2.433004    0.184762
C        0.804332   -5.303336    1.300756
C        3.837008   -1.534753   -1.347375
C       -0.653286   -3.401788    1.608019
C       -3.450823    1.784676    2.736053
H       -5.182260   -0.483373    2.880673
C       -3.755920    3.058576    3.214415
N        3.714363   -0.160705   -0.950445
H       -0.508771    3.816356    3.195197
C        1.050045    3.140410    1.871216
C        4.281218   -3.832906   -0.761353
C        3.972595    2.659578    0.262998
H        6.152111   -0.736437   -1.998784
C        4.520052    3.926568    0.895855
C        4.859122    0.498305   -0.756151
H       -0.661789    1.312228    3.022372
C        4.118094   -2.507221   -0.362139
H       -3.974674    3.194987    4.270218
H       -5.592356    0.719902    4.120370
C        4.969422    1.788458   -0.218888
C       -4.852803   -0.031830    3.819601
H        4.504644   -4.594344   -0.019175
H        4.867440    4.608244    0.112429
C        1.149628   -5.278404    2.642802
H       -2.788581   -0.158931    3.285440
C       -3.458156    0.602161    3.701109
H        5.383994    3.681166    1.518719
C        6.184661   -0.177745   -1.061470
C       -0.295978   -3.359055    2.974313
H       -1.072588   -1.414486    3.342735
H        0.065828    2.119763    4.417098
H        5.983583    2.156625   -0.107143
H        2.174067   -1.384112    1.254302
C        0.268651    1.426810    3.592227
H        1.847472   -6.008366    3.044891
C        1.413484    1.925274    2.714099
H        6.987945    0.558997   -1.111174
H       -4.847121   -0.822205    4.579101
H        1.672769    1.104750    2.032090
C        0.596176   -4.309630    3.470130
H        2.382895   -3.064230    1.746494
H        6.432124   -0.898882   -0.274396
C       -0.921991   -2.338706    3.914628
C        2.852419   -2.076261    1.769327
H        0.980884   -1.745548    4.817479
C        4.234758   -2.117998    1.109055
H        4.652706   -1.106861    1.160675
H       -3.008834   -2.912809    3.564869
H        0.529594    0.461491    4.038610
H        2.469422    3.040285    4.254324
C       -2.955692    0.968199    5.102931
H       -3.685543    1.577254    5.648356
C        2.654121    2.201245    3.573471
H        3.524892    2.447309    2.959407
H       -2.012397    1.520493    5.070964
C       -0.042999   -1.993476    5.119554
H        0.869045   -4.291844    4.521324
C       -2.300118   -2.817481    4.393094
H        2.926599   -1.753356    2.815517
H       -0.462008   -1.131574    5.650556
H       -2.726356   -2.113505    5.116937
H        4.733071   -4.030633    2.046629
H       -2.798935    0.058918    5.694006
H        6.140534   -3.146170    1.427292
C        5.164599   -3.032316    1.911471
H        0.008180   -2.820442    5.836781
H        2.905927    1.321647    4.177075
H       -2.212667   -3.793949    4.883555
H        5.326320   -2.614109    2.910280
C        0.075794    1.027985   -2.968258
C       -0.763328    1.622613   -3.884293
C       -0.243751   -0.134796   -2.260065
C       -1.974439    1.005276   -4.180296
C       -1.446103   -0.744549   -2.650305
C       -2.328692   -0.177686   -3.548045
F        1.219398    1.671929   -2.575352
F       -0.438412    2.788911   -4.449768
F       -2.800150    1.587106   -5.061333
F       -1.816527   -1.861682   -1.983858
F        0.898458   -0.967426   -1.981070
H       -3.282293   -0.650398   -3.754625

158
X5
H       -4.041527    3.210447   -2.521503
H       -4.288172    4.409581   -1.243069
C       -4.165578    3.338322   -1.440008
H       -5.094089    2.841442   -1.142623
H        1.781915    5.416989   -3.260006
H        0.479927    5.822638   -2.131743
H        1.651251    0.085557   -5.575188
H       -1.587214    3.716110   -2.117908
H        2.304096   -1.535587   -5.809829
H       -1.654644   -5.723350   -2.905736
C        1.268353    5.092064   -2.348085
H        3.589586    6.551917   -1.922719
H        2.294116    7.158541   -0.888110
C        1.991180   -0.812914   -5.047772
H        0.789819    4.132934   -2.554085
H        1.141442   -1.236303   -4.504070
H       -1.777001    4.611630   -0.613323
H        4.067536    0.852592   -5.557782
C        3.000760    6.332351   -1.025494
C       -1.703102    3.604705   -1.036840
H       -5.283675    0.795972   -0.574154
C       -2.945092    2.776814   -0.697233
H       -2.785652    1.749715   -1.046678
H        0.177513   -4.004709   -3.437470
H        0.453573    6.403998    0.200561
C       -1.241260   -5.795081   -1.893909
H       -2.037874   -6.123750   -1.219823
H        4.781512   -0.768617   -5.488635
H       -0.477083   -6.579811   -1.909373
C        2.262897    4.994873   -1.184366
H       -6.075008   -0.508906    0.322093
C        4.353873    0.038686   -4.882396
H       -3.437736    4.854213    0.919369
H        3.674903    6.330629   -0.163777
H       -0.793288    3.152827   -0.625362
H        3.467550   -3.063755   -4.763893
C       -5.270998    0.227641    0.362516
H       -4.854702   -2.239049   -0.070644
H       -1.421661   -3.689843   -1.585056
C        3.137215   -0.459912   -4.092378
C        0.659076    5.454856    0.691767
C        0.522051   -4.082199   -2.399157
H        3.000124    4.229690   -1.448004
C       -0.640153   -4.446960   -1.470565
H        1.301942   -4.850505   -2.363826
H       -3.504904   -4.568678   -0.554649
C       -3.150778    2.728327    0.807787
H        2.798502    0.367175   -3.461811
H       -0.747056    5.817764    2.278803
C       -3.395865    3.925713    1.485041
H        5.138765    0.416200   -4.219623
H       -5.471648    0.931692    1.172267
C       -3.894405   -1.813055    0.199412
C        1.579588    4.576575    0.113611
C       -3.917990   -0.443721    0.504742
H       -2.689742   -4.870264    0.986142
H        0.983901   -3.133033   -2.121013
C        3.635438   -2.903947   -3.701399
C       -0.013319    5.133991    1.859864
C       -3.374650   -4.198199    0.468219
C        3.505617   -1.617206   -3.172991
C       -2.873740   -2.765109    0.426514
N       -2.857731    0.266402    0.900389
C       -3.104357    1.529019    1.540756
Mg       -0.977858   -0.438436    0.352843
H        4.072864   -4.974894   -3.326234
C       -3.587502    3.953815    2.856333
H       -3.781966    4.894477    3.365404
C        3.974198   -3.981163   -2.896315
C       -0.204140   -4.450575   -0.011599
N       -1.589728   -2.470430    0.586771
H       -4.350260   -4.236926    0.957220
Mg        1.840436    0.656841   -0.625886
C        1.839293    3.352171    0.763375
H        1.065628   -6.151031   -0.337311
C        0.251244    3.926433    2.493847
H        3.914096    4.294087    1.581837
N        2.718664    2.379473    0.184667
C        0.690203   -5.443706    0.398804
C        3.751206   -1.425970   -1.800374
C       -0.679750   -3.528118    0.943465
C       -3.293993    1.546278    2.944161
H       -5.055280   -0.682061    2.864487
C       -3.531696    2.766647    3.576200
N        3.673558   -0.111246   -1.228640
H       -0.287671    3.680450    3.404658
C        1.187437    3.032175    1.975905
C        4.175143   -3.786821   -1.535136
C        4.028239    2.585266    0.220941
H        6.040507   -0.563342   -2.484242
C        4.619266    3.801332    0.911706
C        4.835431    0.515300   -1.029743
H       -0.515541    1.158998    3.067272
C        4.074102   -2.517810   -0.965906
H       -3.683773    2.791161    4.651913
H       -5.406804    0.354430    4.261610
C        4.990641    1.741774   -0.368093
C       -4.690607   -0.363365    3.844376
H        4.426548   -4.638182   -0.908488
H        4.942991    4.528791    0.159945
C        1.091968   -5.557714    1.719759
H       -2.644783   -0.454157    3.240207
C       -3.288986    0.260319    3.764255
H        5.505385    3.505807    1.479349
C        6.132034   -0.131094   -1.485664
C       -0.262180   -3.628539    2.290404
H       -0.981663   -1.714138    2.884646
H        0.243387    1.890488    4.486398
H        6.014228    2.086996   -0.270076
H        2.253773   -1.627686    0.928661
C        0.426143    1.238786    3.623854
H        1.777243   -6.345931    2.020391
C        1.557012    1.771606    2.746364
H        6.945269    0.596228   -1.483765
H       -4.679397   -1.245894    4.494380
H        1.790638    0.985935    2.016408
C        0.610015   -4.653045    2.656472
H        2.487673   -3.362249    1.142179
H        6.406026   -0.951238   -0.812755
C       -0.813146   -2.690928    3.355481
C        2.962482   -2.386780    1.283298
H        1.142178   -2.182070    4.190182
C        4.295279   -2.320572    0.530577
H        4.709224   -1.318520    0.684260
H       -2.921806   -3.214800    3.069733
H        0.687875    0.249611    4.015100
H        2.659166    2.800154    4.314526
C       -2.737158    0.447754    5.181924
H       -3.431052    1.011155    5.816039
C        2.819851    1.994568    3.588621
H        3.677525    2.265206    2.966197
H       -1.776644    0.971322    5.183169
C        0.139830   -2.464509    4.531598
H        0.924651   -4.744325    3.692020
C       -2.169376   -3.199076    3.864502
H        3.111197   -2.228109    2.358788
H       -0.244896   -1.661895    5.170557
H       -2.547602   -2.560241    4.670438
H        4.876951   -4.331601    1.169309
H       -2.594653   -0.527721    5.660460
H        6.226361   -3.349073    0.571915
C        5.288278   -3.316398    1.136594
H        0.234378   -3.357393    5.159560
H        3.078989    1.084510    4.141579
H       -2.067282   -4.216453    4.259501
H        5.520654   -3.030150    2.167516
C       -0.168086    1.100305   -2.821483
C       -1.117015    1.700789   -3.609705
C       -0.373688   -0.136017   -2.187608
C       -2.324537    1.044891   -3.854126
C       -1.554489   -0.833743   -2.518449
C       -2.519609   -0.211676   -3.295422
F        0.971774    1.778480   -2.474497
F       -0.905113    2.910931   -4.131983
F       -3.260341    1.626614   -4.613838
F       -3.673673   -0.838867   -3.543206
F        0.845730   -0.894917   -2.079706
H       -1.745934   -1.829394   -2.135148

158
C6F4H2 TS
H       -5.023059    3.667429   -1.857721
H       -4.812555    4.808269   -0.524874
C       -4.806742    3.744631   -0.786675
H       -5.622526    3.263704   -0.238495
H        1.055988    4.459605   -4.090471
H       -0.140609    5.050579   -2.924428
H        1.992732   -0.122082   -6.018451
H       -2.472829    3.818092   -2.289754
H        3.030257   -1.538772   -6.168455
H       -1.656300   -5.109704   -3.099659
C        0.711828    4.372708   -3.053662
H        2.832775    6.138205   -3.404124
H        1.613208    6.882545   -2.368558
C        2.379711   -0.990976   -5.476810
H        0.361499    3.348215   -2.897448
H        1.530320   -1.636370   -5.229934
H       -2.320532    4.905848   -0.898675
H        4.098768    1.030208   -5.415708
C        2.400552    6.121101   -2.397986
C       -2.332851    3.853136   -1.202442
H       -5.977697   -0.210492    0.960004
C       -3.450851    3.095029   -0.478108
H       -3.496699    2.075689   -0.866036
H        0.567924   -3.974540   -3.260369
H        0.158141    6.369503   -0.760234
C       -1.494884   -5.306186   -2.034738
H       -2.475804   -5.352826   -1.552694
H        5.122949   -0.387805   -5.134740
H       -1.026366   -6.292753   -1.939866
C        1.844394    4.727077   -2.081439
H       -5.249771    1.317709    1.493928
C        4.381031    0.275241   -4.673543
H       -3.461445    5.132053    1.216766
H        3.176360    6.422212   -1.686247
H       -1.341652    3.450892   -0.964343
H        3.514815   -3.158855   -4.819534
C       -5.200261    0.524636    0.746568
H       -4.873926   -1.870712    0.135321
H       -1.110715   -3.251644   -1.581225
C        3.143851   -0.520966   -4.233409
C        0.496050    5.556959   -0.120095
C        0.730879   -4.162746   -2.195709
H        2.648255    4.001128   -2.241861
C       -0.601411   -4.209157   -1.441612
H        1.268512   -5.113211   -2.108648
H       -3.630061   -4.049618    1.838899
C       -3.174267    3.014925    1.014483
H        2.487804    0.167891   -3.690216
H       -0.685521    6.206491    1.555779
C       -3.252557    4.204009    1.744471
H        4.854884    0.796596   -3.837964
H       -5.418100    0.967057   -0.231989
C       -3.876411   -1.500155    0.340993
C        1.383897    4.608644   -0.633470
C       -3.833608   -0.136974    0.692162
H       -4.495526   -3.968247    0.299698
H        1.389686   -3.384909   -1.796308
C        3.661676   -2.959356   -3.761993
C        0.021584    5.471317    1.179901
C       -3.508315   -3.896506    0.759363
C        3.501851   -1.658465   -3.278217
C       -2.914271   -2.518819    0.540427
N       -2.727340    0.551544    0.989729
C       -2.884171    1.809267    1.686893
Mg       -0.949177   -0.360550    0.243449
H        4.133271   -5.009622   -3.318880
C       -3.085213    4.224273    3.117098
H       -3.152623    5.158374    3.669013
C        4.008327   -4.006771   -2.918708
C       -0.345084   -4.379216    0.047526
N       -1.604502   -2.321388    0.638719
H       -2.876019   -4.703299    0.392321
Mg        1.814141    0.748086   -0.821226
C        1.812185    3.566819    0.211703
H        0.715720   -6.215766   -0.278035
C        0.443523    4.433135    2.001207
H        3.943205    4.653101    0.801248
N        2.689661    2.543593   -0.271380
C        0.384741   -5.494516    0.465774
C        3.713858   -1.425255   -1.900610
C       -0.797312   -3.458109    1.015344
C       -2.759414    1.817387    3.100043
H       -4.272844   -0.594120    3.045094
C       -2.854765    3.029272    3.784709
N        3.637306   -0.084124   -1.392392
H        0.050812    4.366444    3.012055
C        1.348449    3.476314    1.542498
C        4.171468   -3.771072   -1.561465
C        3.990344    2.793593   -0.339564
H        6.046207   -0.706587   -2.513292
C        4.534436    4.161181    0.027071
C        4.801422    0.553382   -1.244413
H       -0.095024    1.680343    3.068296
C        4.026314   -2.489185   -1.028992
H       -2.752060    3.042809    4.865167
H       -4.658799    0.361605    4.489581
C        4.957097    1.867444   -0.774135
C       -3.891435   -0.258489    4.011574
H        4.416192   -4.599562   -0.901288
H        4.517526    4.806241   -0.858774
C        0.696759   -5.701442    1.800431
H       -1.867374   -0.091983    3.325909
C       -2.575139    0.525797    3.889056
H        5.571225    4.083650    0.360498
C        6.102033   -0.161097   -1.568843
C       -0.478332   -3.659861    2.374335
H       -1.681701   -2.038575    3.021505
H        0.661456    2.741552    4.263747
H        5.979083    2.226910   -0.742822
H        2.044165   -2.051563    0.834702
C        0.860281    1.952637    3.528664
H        1.266174   -6.575936    2.104197
C        1.876716    2.395686    2.478624
H        6.929488    0.548202   -1.616604
H       -3.745198   -1.149814    4.633433
H        2.115457    1.514203    1.869490
C        0.275914   -4.774600    2.742080
H        2.642005   -3.695807    1.065421
H        6.328166   -0.896719   -0.789133
C       -0.905640   -2.677961    3.451454
C        2.893552   -2.638145    1.205990
H        0.678752   -1.240836    2.989650
C        4.188185   -2.270898    0.470603
H        4.370162   -1.204145    0.637823
H       -2.342053   -4.022245    4.397501
H        1.243129    1.085175    4.077673
H        3.017068    3.761543    3.729892
C       -2.002667    0.731852    5.295092
H       -2.725127    1.226586    5.954111
C        3.178835    2.840087    3.158309
H        3.974833    3.025963    2.431931
H       -1.082970    1.324703    5.290681
C        0.284759   -1.795876    3.850750
H        0.527229   -4.924872    3.789349
C       -1.514947   -3.362238    4.679460
H        2.988844   -2.451496    2.282233
H        0.005341   -1.071404    4.623163
H       -1.902100   -2.612033    5.378411
H        5.204812   -4.118857    1.059070
H       -1.778632   -0.239929    5.747901
H        6.302638   -2.841452    0.516900
C        5.374811   -3.036697    1.065618
H        1.102876   -2.411804    4.242896
H        3.532416    2.068483    3.851217
H       -0.778109   -3.961780    5.224930
H        5.527517   -2.740220    2.108562
C       -1.720968    0.637351   -2.267919
C       -2.768832    0.007870   -2.915843
C       -0.448295    0.030150   -2.230276
C       -2.592202   -1.166781   -3.630557
C       -0.236082   -1.127304   -3.015127
C       -1.302619   -1.692200   -3.681456
F       -3.994838    0.548840   -2.855508
F       -1.117077   -2.808588   -4.405596
F        0.688177    1.044504   -2.427147
H        0.736421   -1.601089   -3.072805
F       -3.614010   -1.777397   -4.242538
H       -1.891867    1.583058   -1.780112

110
Complex 2
C       -1.105161   -0.125192   -0.602701
C       -0.677586    0.024551    0.724932
C        0.685523    0.209374    1.012157
C        1.597367    0.267966   -0.040035
C        1.194198    0.143811   -1.369030
C       -0.160811   -0.046503   -1.626679
N       -1.610317   -0.112717    1.798584
C       -2.196697    0.967030    2.301534
C       -1.896292    2.321082    1.692182
C        1.154082    0.323059    2.440553
C        2.201778    0.174491   -2.490747
C       -2.552490   -0.400283   -0.920701
Mg       -1.910787   -2.039932    2.446435
N       -3.216940   -1.410372    3.902540
C       -3.771207   -2.453333    4.706603
C       -3.072621   -2.922483    5.828013
C       -3.603473   -3.988781    6.555473
C       -4.787764   -4.618207    6.184561
C       -5.450989   -4.150733    5.049606
C       -4.963771   -3.079872    4.303941
C       -1.747820   -2.320676    6.221021
C       -5.342542   -5.771891    6.982168
C       -5.686568   -2.614577    3.065538
C       -3.564861   -0.149486    4.130075
C       -3.099417    0.950221    3.382911
C       -4.519953    0.158826    5.264815
Mg       -0.926737   -4.570695    1.649609
N       -0.069414   -6.156946    2.635181
C        0.112119   -5.968645    4.039947
C        1.306661   -5.399971    4.513275
C        1.445062   -5.153271    5.877969
C        0.429004   -5.451555    6.784882
C       -0.748071   -6.006699    6.289584
C       -0.933769   -6.256205    4.929706
C        2.413734   -5.044981    3.553489
C        0.584566   -5.144538    8.253219
C       -2.249796   -6.792048    4.427031
N       -0.801740   -5.546368   -0.155193
C       -1.326474   -4.824042   -1.270780
C       -0.521251   -3.899135   -1.952020
C       -1.079440   -3.159488   -2.994799
C       -2.416657   -3.290477   -3.359857
C       -3.204135   -4.195475   -2.649177
C       -2.682684   -4.964902   -1.610755
C        0.910536   -3.670704   -1.540205
C       -2.994989   -2.484257   -4.495824
C       -3.565262   -5.915238   -0.842240
C       -0.292801   -6.758779   -0.339133
C        0.218810   -7.570645    0.692066
C        0.316914   -7.294490    2.069943
C        0.902937   -8.388464    2.938777
C       -0.241549   -7.332588   -1.740247
H       -1.245679   -7.391796   -2.172339
H        0.203706   -8.328500   -1.745894
H        0.342775   -6.680100   -2.397427
H        0.588625   -8.541452    0.382561
H        1.793119   -8.030576    3.465922
H        1.172220   -9.264527    2.347054
H        0.184619   -8.688906    3.708698
H       -0.447183   -2.450038   -3.527379
H       -4.257388   -4.303638   -2.906396
H        1.438921   -3.073845   -2.289611
H        1.453526   -4.610395   -1.397092
H        0.956393   -3.117214   -0.592368
H       -2.432082   -1.558524   -4.652741
H       -4.038617   -2.217016   -4.302794
H       -2.969370   -3.046948   -5.436192
H       -4.579608   -5.921365   -1.250312
H       -3.627073   -5.627928    0.214906
H       -3.181910   -6.941209   -0.864757
H        2.373680   -4.714570    6.241824
H       -1.555868   -6.249162    6.979222
H        2.749016   -5.911729    2.973454
H        3.276561   -4.637648    4.087406
H        2.079310   -4.293618    2.827261
H        0.288312   -4.111259    8.472676
H        1.622631   -5.261370    8.578949
H       -0.039287   -5.802135    8.866037
H       -2.879232   -7.120457    5.259348
H       -2.116780   -7.631738    3.737165
H       -2.804690   -6.011119    3.889542
H       -5.469479   -0.368305    5.127002
H       -4.718298    1.229094    5.337892
H       -4.105142   -0.189735    6.216399
H       -3.485894    1.917133    3.684171
H       -0.826005    2.543709    1.750820
H       -2.449321    3.115210    2.195821
H       -2.158012    2.326971    0.628961
H       -3.062099   -4.342433    7.432043
H       -6.372784   -4.637099    4.731564
H       -1.440448   -2.672835    7.210231
H       -1.779156   -1.226488    6.235389
H       -0.962917   -2.616843    5.511854
H       -5.673948   -6.584293    6.326958
H       -6.206738   -5.463356    7.581422
H       -4.592458   -6.176630    7.668672
H       -6.605969   -3.186281    2.912827
H       -5.059040   -2.737680    2.173910
H       -5.949329   -1.552393    3.117920
H        2.653199    0.413773    0.186195
H       -0.499747   -0.144594   -2.657415
H        0.657716    1.142241    2.972185
H        2.233352    0.492532    2.484230
H        0.932452   -0.593303    3.001817
H        2.647716   -0.815721   -2.645998
H        3.019537    0.869094   -2.275589
H        1.738435    0.478052   -3.434279
H       -2.736248   -0.322486   -1.996278
H       -3.226721    0.288089   -0.400745
H       -2.828056   -1.419403   -0.617699

122
Int-C
C       -0.472643   -0.140636   -0.636265
C       -0.047029    0.085814    0.683383
C        1.294832    0.396639    0.950407
C        2.189218    0.496566   -0.116615
C        1.795550    0.263182   -1.433616
C        0.458557   -0.054417   -1.670922
N       -0.974201   -0.086778    1.755585
C       -1.671750    0.959287    2.185928
C       -1.410013    2.322614    1.578435
C        1.766500    0.593809    2.369458
C        2.791517    0.335684   -2.565290
C       -1.915598   -0.470291   -0.922642
Mg       -1.177939   -2.024579    2.436240
N       -2.786593   -1.480956    3.610823
C       -3.500484   -2.563082    4.210793
C       -3.096133   -3.076332    5.450994
C       -3.797691   -4.152708    5.996866
C       -4.866836   -4.747729    5.334146
C       -5.223111   -4.246998    4.081404
C       -4.557592   -3.166608    3.505660
C       -1.905929   -2.497046    6.170843
C       -5.613796   -5.909835    5.939215
C       -4.950320   -2.663891    2.138931
C       -3.219272   -0.241022    3.800800
C       -2.673300    0.895717    3.172071
C       -4.391871    0.001278    4.729370
Mg       -0.332010   -4.673521    1.842161
N        0.151217   -6.438179    2.793923
C        0.211123   -6.386163    4.221787
C        1.413459   -6.089126    4.879592
C        1.407979   -5.955014    6.268659
C        0.244180   -6.103591    7.018637
C       -0.935632   -6.411680    6.343052
C       -0.975029   -6.551733    4.957278
C        2.691899   -5.910502    4.101968
C        0.249477   -5.913661    8.514813
C       -2.275332   -6.852849    4.256327
N       -0.913797   -5.692480    0.145594
C       -1.749093   -4.978461   -0.767223
C       -1.191007   -4.187385   -1.783405
C       -2.038953   -3.473878   -2.629245
C       -3.423101   -3.491785   -2.473422
C       -3.953973   -4.260883   -1.439716
C       -3.142200   -5.005245   -0.583285
C        0.302154   -4.072331   -1.934042
C       -4.312271   -2.665554   -3.368052
C       -3.751270   -5.806764    0.539596
C       -0.611954   -6.960485   -0.105542
C        0.031568   -7.819130    0.808125
C        0.282624   -7.606926    2.179270
C        0.671345   -8.829177    2.986289
C       -1.012225   -7.567811   -1.434576
H       -2.103616   -7.599279   -1.523033
H       -0.624971   -8.582385   -1.539793
H       -0.648069   -6.957974   -2.267181
H        0.233670   -8.820602    0.445386
H        1.548418   -8.632139    3.609438
H        0.878193   -9.681481    2.337187
H       -0.142546   -9.101905    3.667237
H       -1.599111   -2.872865   -3.425401
H       -5.033537   -4.286290   -1.293680
H        0.569171   -3.681363   -2.920351
H        0.807304   -5.030009   -1.790397
H        0.701387   -3.372037   -1.186365
H       -4.373697   -1.630078   -3.011178
H       -5.330813   -3.063522   -3.397000
H       -3.930144   -2.636143   -4.393121
H       -4.842760   -5.811483    0.465838
H       -3.486551   -5.381649    1.517118
H       -3.400911   -6.844421    0.542513
H        2.344090   -5.726440    6.777031
H       -1.857039   -6.546647    6.909443
H        2.881677   -6.754530    3.430285
H        3.545098   -5.813066    4.779177
H        2.652159   -5.013085    3.477941
H       -0.100293   -4.910072    8.785046
H        1.254895   -6.033353    8.928862
H       -0.409292   -6.633440    9.010716
H       -3.042260   -7.154607    4.975441
H       -2.167170   -7.646086    3.509349
H       -2.653013   -5.963659    3.734622
H       -5.291563   -0.491610    4.345933
H       -4.597101    1.067160    4.839024
H       -4.198231   -0.427663    5.717560
H       -3.131120    1.841987    3.436537
H       -0.357021    2.602365    1.682852
H       -2.027582    3.090146    2.047033
H       -1.624004    2.307747    0.504426
H       -3.486117   -4.541680    6.965622
H       -6.042149   -4.712507    3.533409
H       -1.780486   -2.963534    7.152182
H       -1.995122   -1.414241    6.309659
H       -0.985277   -2.674753    5.600432
H       -5.724123   -6.728235    5.219515
H       -6.621164   -5.615385    6.254382
H       -5.093075   -6.301931    6.818262
H       -5.827705   -3.200313    1.765755
H       -4.139256   -2.807536    1.412337
H       -5.180538   -1.592967    2.145834
H        3.226257    0.760315    0.090096
H        0.125098   -0.231822   -2.693203
H        1.088619    1.234645    2.940810
H        2.765224    1.035784    2.392059
H        1.817174   -0.366264    2.899182
H        3.275611   -0.632404   -2.742545
H        3.584480    1.058077   -2.351049
H        2.306892    0.630200   -3.500786
H       -2.098355   -0.511533   -2.000325
H       -2.593396    0.270553   -0.484703
H       -2.194302   -1.447329   -0.507699
C        3.523626   -3.814746   -0.736329
C        3.060430   -3.820452    0.572245
C        3.399060   -2.789765    1.438894
C        4.199703   -1.749259    0.990907
C        4.635243   -1.723768   -0.325998
C        4.298276   -2.755084   -1.189983
F        5.350123   -0.690147   -0.765582
F        4.703599   -2.720328   -2.458648
F        3.225378   -4.816463   -1.559578
F        2.292531   -4.832991    0.999242
F        2.962722   -2.793089    2.697667
F        4.523758   -0.752965    1.812538

122
Int-C'
H       -5.123364    0.677337    3.288404
H        0.118421    5.498021   -2.410985
H       -5.532283    0.658110    1.583206
H       -4.097273    4.085617   -0.147488
H        4.190455   -3.430067   -2.966077
C       -5.205925    0.024529    2.413307
H       -4.804104   -2.496110    2.434258
C        0.230496    5.089860   -1.406437
H       -2.795224   -4.996601    1.450279
C       -3.453050    2.211387    0.673671
C       -3.741863    3.575695    0.747640
H       -5.974655   -0.724360    2.607982
C       -3.854487   -2.034162    2.191656
C        1.200795    4.108575   -1.187480
C       -3.871640   -0.631228    2.109155
H       -2.518960   -4.761017    3.166180
C        4.036277   -3.178676   -1.917070
C       -0.584942    5.561305   -0.385870
C       -3.085626   -4.383483    2.308880
C        3.882618   -1.839326   -1.561959
C       -2.770331   -2.920276    2.062014
N       -2.819376    0.126754    1.807423
C       -3.028208    1.542387    1.828749
Mg       -0.930723   -0.612272    1.319633
C       -3.611205    4.289779    1.934445
C        4.008831   -4.197483   -0.967935
C       -0.264774   -4.282754    0.551847
N       -1.526682   -2.557684    1.760723
H       -4.149368   -4.528077    2.502081
Mg        1.579380    0.581137    0.412574
C        1.346339    3.574726    0.100814
H        0.856046   -5.873261   -0.347572
C       -0.411442    5.024960    0.891258
H        3.247926    4.872245    1.338072
N        2.291630    2.532335    0.353221
C        0.649512   -5.334769    0.577026
C        3.687602   -1.511754   -0.210809
C       -0.542405   -3.596343    1.743004
C       -2.820029    2.256723    3.021094
C       -3.124256    3.615033    3.055413
N        3.513246   -0.143107    0.165724
H       -1.031049    5.382423    1.711301
C        0.529378    4.034990    1.150874
C        3.816953   -3.846076    0.366396
C        3.556862    2.870563    0.570377
H        6.194550   -0.493058   -0.586407
C        3.930994    4.335520    0.673242
C        4.606387    0.570030    0.420640
C        3.640564   -2.521585    0.762348
H       -2.992602    4.160050    3.990303
C        4.616819    1.951893    0.683845
H        3.799087   -4.624992    1.126396
H        3.857891    4.814481   -0.309120
C        1.301508   -5.714272    1.748231
H        4.952892    4.453399    1.037263
C        5.960333   -0.113146    0.413398
C        0.145761   -3.919664    2.922118
H        5.588504    2.381667    0.898051
H        6.749167    0.576816    0.716507
C        1.052514   -4.978691    2.905524
H        5.966530   -0.977589    1.084274
H        1.573433   -5.239575    3.826670
C       -0.110694    0.359537   -2.721882
C       -1.167099    1.188238   -3.067488
C       -0.181298   -1.008748   -2.941380
C       -2.310464    0.638271   -3.633199
C       -1.328199   -1.555521   -3.502161
C       -2.393934   -0.731664   -3.845020
F        0.992621    0.886303   -2.165257
F       -1.098766    2.495665   -2.841426
F       -3.338182    1.425403   -3.945362
F       -3.493921   -1.256164   -4.377172
F       -1.411736   -2.868719   -3.703208
F        0.839054   -1.791536   -2.604277
C       -0.956257   -3.893607   -0.728145
H       -2.039204   -4.056430   -0.674343
H       -0.804039   -2.828881   -0.935639
H       -0.565171   -4.460454   -1.576416
C       -0.102982   -3.140319    4.188202
H        0.136459   -2.078327    4.050778
H       -1.153043   -3.186864    4.498064
H        0.512515   -3.520819    5.007875
C        2.242580   -6.892930    1.768497
H        2.677605   -7.072993    0.780530
H        3.063012   -6.737661    2.477078
H        1.720737   -7.808331    2.070597
C       -3.649170    1.457866   -0.615939
H       -2.831497    0.747704   -0.780111
H       -4.574414    0.867907   -0.604341
H       -3.696580    2.139760   -1.469563
C       -3.972540    5.751827    2.018317
H       -3.084566    6.379550    2.160146
H       -4.472767    6.091303    1.106626
H       -4.643182    5.943825    2.862310
C       -2.308284    1.551551    4.251067
H       -2.971336    0.735429    4.559329
H       -1.323198    1.104189    4.068315
H       -2.210514    2.248437    5.087993
C        0.693168    3.483809    2.544005
H        0.493999    2.404946    2.566146
H        1.712966    3.627084    2.919466
H       -0.004231    3.965310    3.235405
C       -1.643309    6.601688   -0.650188
H       -2.635230    6.139388   -0.724173
H       -1.689175    7.340770    0.156493
H       -1.454415    7.133861   -1.587134
C        2.082257    3.685273   -2.337764
H        2.778649    4.488116   -2.608658
H        2.672092    2.798870   -2.096488
H        1.477251    3.468735   -3.224094
C        3.421647   -2.179080    2.213758
H        4.178832   -1.480636    2.588115
H        2.444735   -1.700579    2.358171
H        3.442494   -3.080652    2.832106
C        3.943594   -0.759714   -2.612623
H        3.024342   -0.167488   -2.625798
H        4.765841   -0.058489   -2.429093
H        4.086444   -1.194560   -3.605931
C        4.152106   -5.642292   -1.375368
H        4.708084   -5.741044   -2.312563
H        4.674532   -6.223211   -0.608426
H        3.169512   -6.107083   -1.527040

122
TS-2
H       -5.259978    0.574847    2.314215
H        0.354458    6.115502   -2.088690
H       -5.368739    0.828584    0.579836
H       -3.857238    4.619995   -0.163472
H        4.218725   -3.456358   -3.825874
C       -5.163207    0.074295    1.344956
H       -4.629335   -2.425577    1.300369
C        0.439003    5.458209   -1.223325
H       -2.250991   -4.843611    1.214035
C       -3.262163    2.615659    0.302878
C       -3.594881    3.929032    0.637011
H       -5.918499   -0.710512    1.285215
C       -3.681809   -1.903863    1.235392
C        1.380027    4.425120   -1.261185
C       -3.770642   -0.502601    1.181773
H       -2.461161   -4.306589    2.872136
C        4.107354   -3.202340   -2.772350
C       -0.370638    5.683093   -0.118033
C       -2.802802   -4.140802    1.844782
C        3.978598   -1.861064   -2.413969
C       -2.538317   -2.707132    1.430401
N       -2.730640    0.323722    1.042538
C       -2.973538    1.705959    1.327488
Mg       -0.930780   -0.449574    0.418283
C       -3.612333    4.372266    1.956259
C        4.105644   -4.220229   -1.821063
C        0.353847   -4.048006    0.830841
N       -1.287466   -2.275990    1.314349
H       -3.867180   -4.373396    1.792025
Mg        1.775644    0.615599   -0.586334
C        1.507873    3.585993   -0.144193
H        1.757758   -5.646878    0.602715
C       -0.232110    4.829708    0.978603
H        3.426230    4.591154    1.300989
N        2.452148    2.508609   -0.140176
C        1.314206   -4.941081    1.303951
C        3.834673   -1.532068   -1.057770
C       -0.246908   -3.162515    1.738855
C       -2.938543    2.140361    2.664187
C       -3.259182    3.464636    2.955274
N        3.671336   -0.163089   -0.670099
H       -0.857172    4.980071    1.857458
C        0.688199    3.787080    0.984132
C        3.969186   -3.865144   -0.480882
C        3.720201    2.791925    0.136743
H        6.306819   -0.548862   -1.403502
C        4.099423    4.205396    0.529737
C        4.764434    0.521570   -0.338356
C        3.815274   -2.538503   -0.080779
H       -3.250636    3.791722    3.994789
C        4.779690    1.866930    0.069295
H        3.978668   -4.642976    0.281592
H        4.011953    4.876986   -0.330866
C        1.723983   -4.952448    2.635495
H        5.125864    4.247273    0.896990
C        6.113531   -0.167201   -0.395937
C        0.163743   -3.137727    3.081358
H        5.755298    2.262029    0.327013
H        6.916331    0.517326   -0.119231
C        1.144105   -4.033343    3.507149
H        6.139424   -1.031780    0.274583
H        1.455073   -4.016517    4.551122
C        0.178343    0.966496   -3.172272
C       -0.709152    1.576654   -4.031188
C       -0.161073   -0.121602   -2.359623
C       -1.985309    1.039215   -4.187477
C       -1.442906   -0.647157   -2.555471
C       -2.353691   -0.054847   -3.411479
F        1.408074    1.506751   -2.961302
F       -0.346063    2.658090   -4.722663
F       -2.851597    1.587398   -5.043337
F       -3.606078   -0.510725   -3.466950
F       -1.880451   -1.594972   -1.685614
F        0.942800   -1.005860   -2.113121
C       -0.027614   -4.042152   -0.626539
H       -1.107796   -4.151656   -0.770844
H        0.265527   -3.099949   -1.101618
H        0.477714   -4.852612   -1.159211
C       -0.450969   -2.158264    4.048712
H       -0.232053   -1.125413    3.751512
H       -1.542455   -2.246503    4.086230
H       -0.058722   -2.308417    5.058099
C        2.798627   -5.901254    3.103433
H        2.732675   -6.863887    2.587208
H        3.798510   -5.493292    2.906585
H        2.728176   -6.086737    4.179181
C       -3.211233    2.184122   -1.137665
H       -2.173096    1.985059   -1.431554
H       -3.784491    1.268342   -1.319220
H       -3.594574    2.966691   -1.798427
C       -3.967196    5.796850    2.301438
H       -3.067844    6.394508    2.494361
H       -4.512431    6.280440    1.485432
H       -4.589674    5.844526    3.200354
C       -2.570291    1.181913    3.768004
H       -3.228838    0.306318    3.792145
H       -1.551672    0.800429    3.628378
H       -2.617437    1.673762    4.743387
C        0.835813    2.915862    2.205468
H        0.682007    1.856664    1.960058
H        1.839867    2.993222    2.638728
H        0.103371    3.193439    2.969106
C       -1.366864    6.814154   -0.098649
H       -2.391981    6.439591   -0.197752
H       -1.315632    7.372846    0.842031
H       -1.186995    7.516183   -0.917924
C        2.241278    4.285434   -2.494694
H        2.737173    5.235657   -2.721988
H        3.008668    3.518065   -2.379607
H        1.631193    4.019322   -3.363948
C        3.621722   -2.196586    1.374646
H        4.264855   -1.370729    1.694930
H        2.583612   -1.894579    1.569191
H        3.826051   -3.062807    2.009044
C        4.004123   -0.780635   -3.464205
H        3.073381   -0.205138   -3.460731
H        4.817543   -0.066483   -3.291744
H        4.135605   -1.210604   -4.460877
C        4.218463   -5.668350   -2.227179
H        4.705763   -5.773889   -3.200888
H        4.794104   -6.243753   -1.495455
H        3.228202   -6.133500   -2.303774

122
Int-D
H       -5.109132    0.736911    2.168507
H       -0.071372    6.519477    0.092795
H       -5.632336   -0.080925    0.702612
H       -3.625329    2.661016   -2.353925
H        2.219041   -2.282862   -4.234131
C       -5.233191   -0.248919    1.708470
H       -4.735458   -2.595369    2.693230
C        0.253551    5.768949    0.812884
H       -2.556571   -5.179587    2.828094
C       -3.406119    1.185603   -0.813215
C       -3.311811    2.482426   -1.325272
H       -5.962832   -0.819983    2.284362
C       -3.818486   -2.236299    2.240398
C        1.049050    4.714083    0.371103
C       -3.902667   -0.965066    1.631157
H       -2.311504   -4.167282    4.241237
C        2.350199   -2.290005   -3.152118
C       -0.147041    5.883320    2.144617
C       -2.898204   -4.264792    3.321470
C        2.757086   -1.118544   -2.517134
C       -2.689620   -3.053775    2.433330
N       -2.889261   -0.377935    1.022461
C       -2.990050    0.948136    0.505290
Mg       -1.060343   -1.231631    0.721839
C       -2.819777    3.541600   -0.569615
C        2.065355   -3.455443   -2.439784
C       -0.023122   -4.801966    1.657990
N       -1.474325   -2.828044    1.929694
H       -3.948967   -4.378746    3.590841
Mg        1.421023    0.936810    0.345827
C        1.482639    3.757767    1.304737
H        1.323975   -6.468551    1.570291
C        0.263922    4.899491    3.041013
H        3.879633    4.324108    2.382665
N        2.298658    2.664730    0.872667
C        1.047484   -5.569891    2.121279
C        2.894419   -1.124216   -1.119003
C       -0.394751   -3.655455    2.376221
C       -2.510306    2.009510    1.296869
C       -2.435711    3.286451    0.747982
N        3.089883    0.109032   -0.420696
H       -0.046872    4.962991    4.083323
C        1.069916    3.831171    2.642268
C        2.260241   -3.447051   -1.060616
C        3.624202    2.817440    0.855341
H        5.481885   -0.338437   -1.759280
C        4.213413    4.117626    1.360900
C        4.299102    0.611661   -0.224513
C        2.674858   -2.298415   -0.384157
H       -2.051398    4.100082    1.361159
C        4.542980    1.857220    0.392763
H        2.066224   -4.350616   -0.483107
H        3.873314    4.956805    0.745313
C        1.761810   -5.226396    3.267260
H        5.303448    4.090473    1.342588
C        5.505492   -0.180702   -0.676734
C        0.325293   -3.275223    3.522377
H        5.587157    2.132125    0.484851
H        6.435764    0.325818   -0.416359
C        1.385112   -4.071666    3.952202
H        5.499447   -1.173403   -0.214935
H        1.933946   -3.778942    4.846732
C       -0.331069    0.260136   -1.964663
C       -0.285201    0.608406   -3.303450
C       -0.675571   -0.951193   -1.426700
C       -0.612136   -0.376781   -4.223834
C       -1.001408   -1.882346   -2.397656
C       -0.975673   -1.638222   -3.764643
F        0.056893    1.313713   -1.094934
F        0.096679    1.825495   -3.707440
F       -0.559084   -0.122309   -5.533118
F       -1.274756   -2.598343   -4.646051
F       -1.389859   -3.130856   -2.036852
F        0.339247   -0.120318    1.415646
C       -0.764966   -5.201481    0.409256
H       -1.840090   -5.307613    0.590453
H       -0.654095   -4.448904   -0.377634
H       -0.389232   -6.153785    0.023393
C       -0.034469   -2.011270    4.262273
H        0.120498   -1.134929    3.621193
H       -1.086596   -1.999329    4.567461
H        0.583561   -1.895762    5.156962
C        2.931753   -6.056124    3.733887
H        2.856364   -7.087188    3.376436
H        3.878249   -5.646740    3.361854
H        2.992747   -6.079112    4.826169
C       -3.948007    0.080986   -1.686549
H       -3.709381   -0.905646   -1.283582
H       -5.038825    0.152364   -1.776668
H       -3.533885    0.146907   -2.698707
C       -2.671692    4.919869   -1.163762
H       -2.771264    5.695754   -0.397912
H       -1.683679    5.041608   -1.624966
H       -3.422250    5.104662   -1.938219
C       -2.073712    1.760244    2.719100
H       -2.877354    1.316244    3.317389
H       -1.231302    1.060309    2.750574
H       -1.761696    2.694278    3.195452
C        1.491529    2.771629    3.628926
H        1.137466    1.779544    3.321903
H        2.582010    2.705902    3.714432
H        1.083480    2.979597    4.621655
C       -1.039670    7.017298    2.582840
H       -2.077222    6.842729    2.273091
H       -1.035244    7.131223    3.670486
H       -0.723059    7.966904    2.140512
C        1.424344    4.589852   -1.084390
H        1.069502    5.455350   -1.651067
H        2.507889    4.512115   -1.225202
H        0.980624    3.691260   -1.530278
C        2.856738   -2.313077    1.113023
H        3.840778   -1.927731    1.402982
H        2.109465   -1.686827    1.614411
H        2.751085   -3.326640    1.507852
C        3.004184    0.138735   -3.313233
H        2.434972    0.987898   -2.919996
H        4.059356    0.435211   -3.292650
H        2.719558   -0.002867   -4.359775
C        1.492750   -4.660608   -3.141125
H        0.422386   -4.510849   -3.325881
H        1.975809   -4.833390   -4.107814
H        1.602038   -5.565106   -2.535560

128
Complex 3
H       -0.378903    0.830217   -3.519623
H       -1.498219    2.054758   -2.892048
H        2.423386   -1.416508   -3.327193
H        1.958781   -2.773663   -2.278271
C       -0.561323    1.522327   -2.689455
H        1.049598    2.607676   -4.650530
H       -0.037449    3.883284   -4.084138
C        2.457112   -1.799419   -2.300254
H       -0.700120    0.929482   -1.778101
H        1.875870   -1.121409   -1.665442
H        4.751973   -2.340937   -3.767259
C        0.842620    3.287344   -3.816760
H       -4.013026    0.066106    4.354368
H       -1.330543    4.351727   -2.202433
H        4.238566   -3.792103   -2.909662
C        0.610617    2.496586   -2.523534
H       -4.680056    0.823874    2.920104
C        4.706439   -2.809023   -2.778533
H       -2.675100    4.578912    2.451334
H        1.690736    3.973529   -3.720847
H        4.150057   -4.478175   -0.875375
C       -4.340505   -0.133007    3.329503
H       -4.370996   -2.431584    2.208383
C        3.907322   -1.923119   -1.818534
C       -0.664833    4.322919   -1.341660
H        1.510082    1.902205   -2.331391
H       -3.256123   -4.198364   -0.360908
C       -2.418034    2.456593    2.307239
H        4.349868   -0.922060   -1.861792
H       -1.718563    5.882750   -0.302148
C       -2.372445    3.676887    2.981656
H        5.732063   -2.967972   -2.428204
H       -5.185321   -0.822270    3.358414
C       -3.428261   -1.968914    1.941371
C        0.399664    3.417730   -1.329749
C       -3.207829   -0.693953    2.491827
H       -2.418719   -4.878503    1.021985
C        4.092238   -3.752525   -0.068174
C       -0.885799    5.183838   -0.277479
C       -3.130760   -4.102970    0.721873
C        3.968651   -2.397583   -0.370081
C       -2.604585   -2.730191    1.093326
N       -2.100661    0.025440    2.322808
C       -2.035165    1.291924    2.987906
Mg       -0.518167   -0.544265    1.122624
H        4.247381   -5.258471    1.462475
C       -1.949172    3.770878    4.305121
C        4.145813   -4.197063    1.248685
C       -1.023267   -3.197743   -1.643438
N       -1.428355   -2.329274    0.616352
H       -4.088699   -4.299543    1.204938
C        1.252507    3.393974   -0.211489
H       -0.592823   -4.084216   -3.547500
C       -0.031550    5.154778    0.819813
H        3.142877    4.374223   -1.890193
N        2.307390    2.433174   -0.135860
C       -0.366277   -4.096916   -2.481846
C        3.889912   -1.474865    0.696448
C       -0.741706   -3.222129   -0.267900
C       -1.575643    1.363010    4.312972
C       -1.552727    2.601205    4.952702
N        3.692098   -0.090731    0.402015
H       -0.209804    5.835415    1.648281
C        1.046201    4.272794    0.874724
C        4.075998   -3.279334    2.285638
C        3.538300    2.806286   -0.464086
H        6.309508   -0.368146    1.171125
C        3.772454    4.200102   -1.011704
C        4.746452    0.654390    0.092492
H        1.470137    2.199014    2.664262
C        3.946270   -1.911204    2.032419
H       -1.206124    2.653953    5.984302
C        4.674810    1.991581   -0.331192
H        4.123563   -3.628681    3.315505
H        4.817048    4.340082   -1.293484
C        0.577594   -5.000717   -1.995305
H        3.501881    4.964312   -0.276029
C        6.134411    0.050851    0.175181
C        0.218555   -4.107080    0.243255
H        0.530200    3.439819    3.494544
H        5.619218    2.453719   -0.594127
H        1.724035   -1.085146    3.443890
C        1.525329    3.199373    3.107702
C        1.974973    4.248591    2.084486
H        6.248671   -0.773631   -0.536046
H        2.970969    3.955246    1.735370
C        0.858368   -4.985459   -0.631272
H        2.635803   -2.174557    4.504588
H        6.900120    0.799742   -0.032286
C        2.629605   -1.174616    4.054817
C        3.880861   -0.937712    3.201233
H        3.813333    0.074341    2.788356
H        2.224319    3.159542    3.951547
H        1.198233    5.916200    3.271418
C        2.120943    5.614381    2.761454
H        2.381508    6.399525    2.043433
H        1.600530   -5.674421   -0.230049
H        2.565841   -0.439693    4.865515
H        5.256368   -1.988855    4.535780
H        6.046923   -0.814973    3.475612
C        5.144874   -1.004475    4.066979
H        2.908151    5.571476    3.521203
H        5.101982   -0.257928    4.867476
C       -2.023390   -2.218745   -2.204096
H       -1.712708   -1.184610   -2.013302
H       -2.125862   -2.344470   -3.285385
H       -3.014456   -2.336415   -1.751967
C        0.545613   -4.116454    1.714362
H        1.044174   -3.185046    2.012287
H       -0.354558   -4.217916    2.330463
H        1.228237   -4.935185    1.955715
C        1.318419   -5.925357   -2.928003
H        0.702930   -6.204700   -3.788385
H        2.224416   -5.443078   -3.317263
H        1.628101   -6.842697   -2.418528
C       -1.118002    0.120201    5.033415
H       -1.904280   -0.641106    5.084449
H       -0.266612   -0.342140    4.519574
H       -0.806063    0.355832    6.054523
C       -2.881076    2.389338    0.874631
H       -3.240898    3.364250    0.536096
H       -2.057311    2.102619    0.208133
H       -3.682277    1.654345    0.740314
C       -1.861934    5.107554    4.997513
H       -0.867645    5.552635    4.862673
H       -2.594935    5.813835    4.596490
H       -2.033171    5.013484    6.074082
Zn        1.755793    0.563455    0.486840

140
Int-E
H       -2.127272    1.032802   -3.115625
H       -2.931857    2.454677   -2.447806
H        2.298632   -2.703457   -3.349396
H        2.206616   -3.988478   -2.133877
C       -2.122321    1.736844   -2.275697
H       -0.482366    2.546484   -4.304764
H       -1.142796    4.026693   -3.591417
C        2.260846   -2.902825   -2.270009
H       -2.361637    1.174319   -1.366802
H        1.335261   -2.478931   -1.867075
H        4.849114   -2.623907   -3.249962
C       -0.432535    3.207633   -3.429916
H       -4.302628   -0.417604    5.010561
H       -2.503901    4.384785   -1.444905
H        4.781478   -4.004667   -2.152629
C       -0.763600    2.434600   -2.146961
H       -5.134004    0.416264    3.710674
C        4.775214   -2.909725   -2.194843
H       -3.128210    4.215997    3.282897
H        0.573295    3.639146   -3.391095
H        3.783379   -4.676209   -0.277939
C       -4.747019   -0.559804    4.021039
H       -4.915147   -2.780339    2.760190
C        3.498132   -2.330187   -1.573376
C       -1.703479    4.286218   -0.714242
H       -0.000981    1.661406   -2.015541
H       -4.132989   -4.316828   -0.067400
C       -2.928754    2.106904    2.964987
H        3.496460   -1.252738   -1.752194
H       -2.482264    5.845063    0.545689
C       -2.781250    3.276094    3.710562
H        5.674913   -2.555626   -1.680926
H       -5.581652   -1.256582    4.107967
C       -4.007738   -2.296595    2.418338
C       -0.704590    3.330076   -0.916906
C       -3.720433   -1.060069    3.023235
H       -3.141548   -5.121898    1.135261
C        3.610108   -3.861348    0.422153
C       -1.696107    5.107609    0.402729
C       -3.876679   -4.322685    0.996525
C        3.435946   -2.565485   -0.069735
C       -3.295596   -2.988912    1.422305
N       -2.640826   -0.322665    2.771363
C       -2.486601    0.893132    3.511838
Mg       -1.215048   -0.800447    1.348517
H        3.715419   -5.141931    2.146826
C       -2.198738    3.273682    4.975972
C        3.571122   -4.128029    1.782176
C       -2.052362   -3.144054   -1.522268
N       -2.178607   -2.550898    0.848799
H       -4.771474   -4.563404    1.571998
C        0.337789    3.231351    0.023583
H       -1.839877   -3.763753   -3.563125
C       -0.678166    4.980123    1.341571
H        1.920736    4.381442   -1.720356
N        1.372218    2.259436   -0.137854
C       -1.504384   -3.925747   -2.539182
C        3.199543   -1.521771    0.846129
C       -1.617892   -3.342513   -0.203179
C       -1.872836    0.867824    4.774428
C       -1.747516    2.058536    5.488797
N        2.922799   -0.198265    0.384683
H       -0.685607    5.617542    2.222256
C        0.350234    4.055084    1.172424
C        3.345908   -3.089345    2.677968
C        2.565718    2.669148   -0.558450
H        5.521072   -0.658693    0.735550
C        2.736074    4.093443   -1.051276
C        3.906352    0.579348   -0.042037
H        0.756907    1.929785    2.844434
C        3.149199   -1.781511    2.234368
H       -1.278458    2.035190    6.471945
C        3.728329    1.886567   -0.535379
H        3.317016   -3.304538    3.742554
H        3.686775    4.211170   -1.574002
C       -0.546515   -4.902557   -2.276267
H        2.717098    4.796367   -0.210940
C        5.339449    0.079926   -0.047695
C       -0.618746   -4.286103    0.081405
H        0.165334    3.243428    3.857615
H        4.628098    2.371661   -0.898004
H        1.419710   -1.757856    4.368685
C        1.034643    2.890076    3.293888
C        1.443221    3.913407    2.227438
H        5.565519   -0.393970   -1.009293
H        2.342472    3.527024    1.737750
C       -0.115117   -5.063430   -0.960246
H        2.999188   -1.669685    5.166251
H        6.031269    0.915151    0.080395
C        2.288390   -1.113568    4.543772
C        2.919202   -0.650800    3.229045
H        2.216486    0.051534    2.765498
H        1.856868    2.714805    3.999099
H        1.022429    5.630455    3.521460
C        1.826550    5.242167    2.885410
H        2.066904    6.009782    2.141598
H        0.647763   -5.808718   -0.735549
H        1.956954   -0.245034    5.123560
H        4.979150   -0.542009    3.924417
H        4.614447    0.584005    2.602046
C        4.213198    0.124125    3.509672
H        2.703294    5.102177    3.526266
H        4.029832    0.924480    4.235983
C        1.359588    0.109204   -3.897688
C        1.843371    0.474959   -5.146659
C        0.117842   -0.500884   -3.782304
C        1.079904    0.231913   -6.282185
C       -0.646113   -0.739485   -4.916014
C       -0.165037   -0.373537   -6.167149
F        2.077944    0.361235   -2.805227
F        3.033149    1.058821   -5.257315
F        1.541684    0.579248   -7.480838
F       -0.896617   -0.603569   -7.254560
F       -1.848984   -1.305700   -4.807901
F       -0.349224   -0.828297   -2.579352
C       -3.101871   -2.107663   -1.831339
H       -2.804025   -1.121894   -1.457254
H       -3.260834   -2.022902   -2.908519
H       -4.061841   -2.346297   -1.359151
C       -0.100217   -4.453719    1.486496
H        0.451534   -3.560920    1.809882
H       -0.911141   -4.614687    2.205200
H        0.592125   -5.297556    1.548213
C        0.045799   -5.727547   -3.391066
H       -0.659011   -5.842971   -4.219848
H        0.951125   -5.254385   -3.791346
H        0.325898   -6.726211   -3.042373
C       -1.371295   -0.430256    5.352954
H       -2.188504   -1.131453    5.558924
H       -0.695092   -0.936514    4.655723
H       -0.830039   -0.258326    6.287518
C       -3.558763    2.145804    1.597086
H       -3.952213    3.141522    1.377180
H       -2.817980    1.915728    0.820982
H       -4.371836    1.417920    1.501590
C       -2.005492    4.559281    5.740067
H       -1.055287    5.036576    5.467524
H       -2.804635    5.275264    5.525904
H       -1.985061    4.384561    6.819858
Zn        0.943545    0.360339    0.472462

140
TS-3
H       -1.802346    3.630966   -3.598692
H       -1.688664    5.225436   -2.878223
H        3.004847   -2.915390   -3.747390
H        2.866895   -4.104058   -2.440757
C       -1.588691    4.155620   -2.663689
H        0.549626    3.840546   -4.221000
H        0.892087    5.325018   -3.317962
C        2.842318   -3.031909   -2.669726
H       -2.358718    3.880201   -1.935503
H        1.842645   -2.668713   -2.425917
H        5.498760   -2.653075   -3.337080
C        0.841858    4.232406   -3.240204
H       -4.150560   -0.185999    3.768217
H       -1.381679    5.925569   -0.928288
H        5.370927   -3.900341   -2.093609
C       -0.178521    3.815347   -2.170710
H       -4.581835    0.797999    2.379987
C        5.308016   -2.820710   -2.271353
H       -2.039000    4.272726    2.436666
H        1.843061    3.854492   -3.020157
H        3.975485   -4.483113   -0.383608
C       -4.423268   -0.233372    2.709356
H       -4.640277   -2.512619    1.560867
C        3.923492   -2.277566   -1.887367
C       -0.587352    5.501584   -0.322220
H       -0.110591    2.725226   -2.062650
H       -3.345236   -4.744624   -0.523100
C       -2.109289    2.172118    2.028813
H        3.872261   -1.228324   -2.186496
H       -0.885818    6.927034    1.261242
C       -1.903494    3.276257    2.854110
H        6.112443   -2.346538   -1.701200
H       -5.360709   -0.783847    2.618564
C       -3.636197   -2.156642    1.362363
C        0.137448    4.408117   -0.800480
C       -3.326889   -0.893644    1.896194
H       -2.705467   -5.216737    1.043087
C        3.785782   -3.605874    0.231663
C       -0.313939    6.069238    0.916073
C       -3.336405   -4.478082    0.538258
C        3.692815   -2.355143   -0.383519
C       -2.778629   -3.084318    0.738929
N       -2.156588   -0.272771    1.750546
C       -1.927553    0.884890    2.558561
Mg       -0.816557   -0.887345    0.318967
H        3.725789   -4.737968    2.058444
C       -1.519044    3.138490    4.186157
C        3.643494   -3.754737    1.601388
C       -0.786845   -4.235331   -1.533450
N       -1.539738   -2.814957    0.343117
H       -4.351435   -4.555888    0.929697
C        1.172362    3.883585    0.004926
H        0.014680   -5.525466   -3.046779
C        0.685915    5.528257    1.708430
H        2.818491    5.127322   -1.415961
N        1.971098    2.782913   -0.453953
C        0.043918   -5.261297   -1.989685
C        3.429091   -1.226940    0.421741
C       -0.746762   -3.888790   -0.175993
C       -1.510906    0.720818    3.890121
C       -1.314310    1.852808    4.681663
N        3.262247    0.080324   -0.142822
H        0.889989    5.962200    2.685455
C        1.437650    4.434078    1.276700
C        3.398890   -2.636633    2.387295
C        3.222948    3.059489   -0.837006
H        5.786696   -0.673859    0.154251
C        3.642370    4.499381   -1.074969
C        4.312184    0.787056   -0.522529
H        1.115393    2.375760    3.064524
C        3.281205   -1.367156    1.821007
H       -0.993653    1.722304    5.715013
C        4.251992    2.123323   -0.977180
H        3.296874   -2.755598    3.462335
H        4.448370    4.533292   -1.811461
C        0.905276   -5.947570   -1.140662
H        4.024288    4.934409   -0.145699
C        5.712901    0.205697   -0.486376
C        0.116409   -4.566910    0.702496
H        1.222050    3.875071    3.988332
H        5.198511    2.528627   -1.319626
H        1.421242   -1.042171    3.816998
C        1.805268    3.158592    3.399166
C        2.488601    3.856732    2.218584
H        6.010532   -0.083138   -1.500287
H        3.068623    3.103186    1.676113
C        0.921053   -5.588288    0.207105
H        2.948823   -1.037965    4.715529
H        6.421910    0.960826   -0.138901
C        2.331793   -0.466432    4.012709
C        3.085708   -0.151328    2.718526
H        2.489282    0.584072    2.164243
H        2.550301    2.708256    4.065385
H        2.974252    5.642053    3.386984
C        3.471436    4.915088    2.735021
H        3.944306    5.472594    1.920297
H        1.585040   -6.114079    0.892545
H        2.038797    0.461282    4.514588
H        5.100067   -0.215285    3.534219
H        4.941305    0.848743    2.125063
C        4.439052    0.501834    3.033463
H        4.263442    4.437885    3.322518
H        4.311589    1.365138    3.696604
C        0.878070    0.275711   -3.221069
C        0.423709    1.008596   -4.305640
C        0.020719   -0.092006   -2.168197
C       -0.924173    1.309570   -4.449268
C       -1.338177    0.191315   -2.386404
C       -1.814990    0.909410   -3.457906
F        2.196938    0.046219   -3.117780
F        1.290531    1.436481   -5.223671
F       -1.350858    2.041754   -5.484125
F       -3.104634    1.230886   -3.547064
F       -2.191176   -0.177335   -1.382212
F        0.214069   -1.417440   -1.582488
C       -1.707406   -3.546468   -2.511613
H       -2.198000   -2.678391   -2.067652
H       -1.150808   -3.211476   -3.393078
H       -2.488640   -4.231536   -2.861973
C        0.162169   -4.191014    2.161634
H        0.557249   -3.175722    2.294622
H       -0.833061   -4.213077    2.619305
H        0.815568   -4.869172    2.717384
C        1.827397   -7.019649   -1.664383
H        1.435431   -7.472362   -2.579821
H        2.815951   -6.605795   -1.901576
H        1.975176   -7.814980   -0.927405
C       -1.320902   -0.658148    4.471061
H       -2.280940   -1.120895    4.732501
H       -0.840253   -1.332535    3.754916
H       -0.713725   -0.618661    5.379939
C       -2.546443    2.365799    0.599598
H       -2.787596    3.415908    0.413118
H       -1.747311    2.085051   -0.098065
H       -3.420156    1.752836    0.353863
C       -1.334671    4.352849    5.061135
H       -0.948498    5.198578    4.482055
H       -2.285210    4.668373    5.506563
H       -0.637424    4.153075    5.880824
Zn        1.357607    0.865290   -0.279848

140
Int-F
H       -0.684655    2.950136   -4.481349
H       -1.566896    4.237193   -3.662328
H        2.011527   -2.559892   -3.896103
H        2.119130   -3.966690   -2.819677
C       -0.975034    3.330083   -3.495637
H        1.306181    4.507771   -4.345635
H        0.532496    5.686409   -3.269336
C        2.101141   -2.870756   -2.848566
H       -1.624307    2.589355   -3.019006
H        1.202540   -2.546496   -2.312800
H        4.580154   -2.532432   -4.009350
C        1.088592    4.741885   -3.297699
H       -4.867362   -0.338452    4.425602
H       -1.737508    5.172257   -1.703865
H        4.668903   -3.908915   -2.905530
C        0.272210    3.612677   -2.652930
H       -5.492211    0.545026    3.043858
C        4.612981   -2.815224   -2.951796
H       -3.415753    4.315026    2.892212
H        2.042793    4.896978   -2.785761
H        3.727162   -4.663401   -0.996057
C       -5.188346   -0.449233    3.385146
H       -5.181403   -2.754453    2.295671
C        3.372786   -2.284168   -2.223158
C       -1.114331    4.791046   -0.898522
H        0.894488    2.713022   -2.659100
H       -3.940904   -4.772757    0.022266
C       -3.217070    2.212125    2.531310
H        3.337780   -1.200996   -2.365392
H       -2.222926    5.828984    0.625561
C       -3.134580    3.356229    3.326570
H        5.540568   -2.419160   -2.524999
H       -6.052083   -1.114469    3.356706
C       -4.248189   -2.281857    2.013639
C       -0.050342    3.939183   -1.200522
C       -4.062208   -0.985303    2.524242
H       -3.035786   -5.214371    1.460302
C        3.598264   -3.861535   -0.271137
C       -1.386711    5.167745    0.410256
C       -3.806234   -4.535336    1.081126
C        3.413548   -2.556231   -0.727052
C       -3.371437   -3.096691    1.269054
N       -2.981501   -0.228277    2.323532
C       -2.872423    0.975750    3.093069
Mg       -1.571047   -0.784613    0.988017
H        3.788610   -5.175694    1.422841
C       -2.704456    3.305752    4.649901
C        3.628970   -4.154073    1.085416
C       -1.671433   -3.918481   -1.318351
N       -2.213263   -2.694429    0.754093
H       -4.740745   -4.734687    1.606519
C        0.747869    3.459791   -0.140904
H       -1.053735   -5.047087   -3.034207
C       -0.574491    4.710974    1.439007
H        2.605791    5.005890   -0.672427
N        1.778061    2.503610   -0.405007
C       -0.862736   -4.846113   -1.980485
C        3.257871   -1.524609    0.220379
C       -1.422679   -3.651671    0.035362
C       -2.397943    0.901177    4.413696
C       -2.335592    2.066788    5.173869
N        3.083035   -0.168700   -0.208585
H       -0.784414    5.014538    2.462285
C        0.504967    3.863117    1.187151
C        3.453556   -3.132459    2.008588
C        3.045271    2.878940   -0.465573
H        5.669052   -0.565718    0.675488
C        3.415144    4.344496   -0.360467
C        4.160525    0.601124   -0.349762
H        0.380041    1.487461    2.622654
C        3.260188   -1.810894    1.601594
H       -1.976050    2.007231    6.200499
C        4.135953    1.989499   -0.555175
H        3.475270   -3.363410    3.072049
H        4.305146    4.552839   -0.958884
C        0.168626   -5.517827   -1.334780
H        3.655012    4.583266    0.682373
C        5.533195   -0.034381   -0.270530
C       -0.371531   -4.303166    0.705254
H       -0.262290    2.794439    3.636546
H        5.105938    2.461659   -0.662312
H        0.984306   -1.012371    3.024497
C        0.652497    2.370333    3.209985
C        1.381193    3.402417    2.345068
H        5.652221   -0.776645   -1.066117
H        2.267787    2.912441    1.930692
C        0.398734   -5.229788    0.010813
H        2.021556   -1.987677    4.096447
H        6.318578    0.715658   -0.370601
C        1.917346   -1.018333    3.595111
C        3.098448   -0.726960    2.662438
H        2.883608    0.216518    2.149726
H        1.293168    2.046456    4.039619
H        1.034989    5.057662    3.733702
C        1.864636    4.580874    3.198880
H        2.352164    5.349979    2.589801
H        1.210879   -5.731857    0.533526
H        1.842029   -0.248421    4.371103
H        4.649281   -1.454661    4.018186
H        5.236755   -0.282635    2.829676
C        4.388477   -0.540623    3.471963
H        2.580910    4.234219    3.951532
H        4.266737    0.264223    4.205388
C        0.508511    0.052916   -3.383047
C       -0.262815   -0.169538   -4.515727
C       -0.000335    0.135170   -2.094724
C       -1.640768   -0.303177   -4.382598
C       -1.364973   -0.002300   -2.043783
C       -2.212160   -0.204213   -3.123569
F        1.834863    0.212494   -3.586038
F        0.292690   -0.256189   -5.726163
F       -2.404870   -0.517852   -5.453845
F       -3.534586   -0.317822   -2.968015
F       -2.034126    0.096287   -0.813319
F        0.149695   -0.143445    1.005301
C       -2.810715   -3.266992   -2.060419
H       -3.092399   -2.306989   -1.624714
H       -2.550763   -3.110132   -3.111838
H       -3.707513   -3.899128   -2.044895
C       -0.098080   -4.015631    2.159069
H        0.221637   -2.977598    2.306237
H       -0.988476   -4.172475    2.778473
H        0.705238   -4.654377    2.535232
C        1.018903   -6.531888   -2.057248
H        0.860513   -6.487376   -3.138667
H        2.084178   -6.362578   -1.864092
H        0.787222   -7.550782   -1.727176
C       -1.945046   -0.416157    4.991698
H       -2.740652   -1.169530    4.987499
H       -1.114388   -0.833078    4.408354
H       -1.601961   -0.289909    6.021946
C       -3.668824    2.310651    1.096755
H       -4.036897    3.315494    0.874207
H       -2.840643    2.112116    0.405615
H       -4.462047    1.590446    0.869235
C       -2.580101    4.562887    5.473307
H       -3.288453    5.328391    5.143152
H       -2.761100    4.366233    6.534216
H       -1.571970    4.987568    5.387410
Zn        1.271645    0.559859   -0.569047

150
DippAlMgDipp
Al                 7.55522100    8.17509600    5.03950400
 N                  5.78209700    7.21949300    4.99882600
 C                  5.13333600    6.93283300    3.87126200
 C                  5.69005900    7.05190400    2.59069900
 H                  5.03405300    6.82142900    1.75901100
 C                  7.03628800    7.29176700    2.26086200
 N                  7.96175400    7.62806400    3.14753300
 C                  3.69864900    6.45259500    3.92565700
 H                  3.55749600    5.67296500    4.67744700
 H                  3.38102800    6.07291400    2.95360900
 H                  3.04136100    7.28302600    4.20283800
 C                  7.37081500    7.15793800    0.79032500
 H                  7.04266700    8.06856600    0.27599400
 H                  6.82509800    6.31937800    0.35150300
 H                  8.43758300    7.02984700    0.60570600
 C                  5.14846100    6.87286500    6.24343100
 C                  5.43267900    5.61516700    6.81750800
 C                  4.78074000    5.25396500    7.99693600
 H                  4.98251700    4.28185400    8.44022500
 C                  3.87331300    6.10767300    8.60978100
 H                  3.36800300    5.80522900    9.52336000
 C                  3.62645800    7.35347700    8.05355300
 H                  2.93002500    8.02997600    8.54504200
 C                  4.25795100    7.76247000    6.87692100
 C                  6.39678400    4.63517000    6.16251100
 H                  6.99634400    5.20148300    5.44560300
 C                  7.36021400    4.00511500    7.17375400
 H                  7.85320200    4.77013700    7.78113600
 H                  8.13640000    3.43716000    6.64808600
 H                  6.84814200    3.30778600    7.84682700
 C                  5.64927000    3.54599700    5.38262800
 H                  4.98397800    2.97683000    6.04288400
 H                  6.36006400    2.84341300    4.93266200
 H                  5.04407400    3.96879700    4.57429300
 C                  3.97568600    9.16206000    6.34799900
 H                  4.52280900    9.27739800    5.40587700
 C                  2.48675500    9.40432400    6.07135700
 H                  2.06985000    8.67447200    5.37054100
 H                  2.33880800   10.40419300    5.64755000
 H                  1.89649600    9.34858700    6.99287200
 C                  4.49144400   10.22330100    7.33007100
 H                  3.93765000   10.18776800    8.27581600
 H                  4.37856900   11.23449200    6.92001000
 H                  5.54741700   10.06370900    7.57753500
 C                  9.34484600    7.67778500    2.75530900
 C                  9.89633700    8.86318800    2.23649900
 C                 11.25719600    8.88234400    1.91863400
 H                 11.69484900    9.79271700    1.51420500
 C                 12.05425800    7.76278800    2.09947500
 H                 13.11045400    7.79604800    1.84514400
 C                 11.49324600    6.59465400    2.60010300
 H                 12.11980900    5.71608700    2.73067800
 C                 10.14199800    6.52761600    2.93742700
 C                  9.06294900   10.10952000    1.97788000
 H                  8.04327000    9.91690200    2.32870700
 C                  8.99445900   10.45312600    0.48383900
 H                  9.98383800   10.72446900    0.09740400
 H                  8.32692900   11.30827400    0.32701600
 H                  8.62695600    9.61306900   -0.11318600
 C                  9.59378000   11.31465900    2.75563500
 H                  9.64414900   11.09695400    3.82949700
 H                  8.94431700   12.18220000    2.60220800
 H                 10.60514800   11.59018600    2.43209000
 C                  9.54517600    5.21475900    3.42654600
 H                  8.62098800    5.45669800    3.95903200
 C                 10.45946000    4.46414400    4.39942500
 H                 11.34475800    4.05791500    3.89668900
 H                  9.92060700    3.61504500    4.83569300
 H                 10.79326000    5.11138700    5.21543500
 C                  9.17662500    4.30871100    2.24371400
 H                  8.45001700    4.78397600    1.57765900
 H                  8.73931000    3.36973100    2.60178400
 H                 10.06610500    4.06405800    1.65099200
 C                  8.85918800    7.20194400    6.20923500
 H                  9.86634500    7.59053700    5.99222600
 H                  8.91267100    6.11192200    6.12035600
 H                  8.68501000    7.43278300    7.26879500
 Mg                 7.44543900   10.83204000    5.81037000
 N                  6.76043100   12.75554700    5.43562600
 C                  6.33702500   13.52612500    6.44357200
 C                  6.66500600   13.33276400    7.79076300
 H                  6.25890800   14.06661000    8.47987300
 C                  7.61946700   12.44590700    8.35468200
 N                  8.10558800   11.39663700    7.72115500
 C                  5.47796100   14.73805600    6.14237000
 H                  6.09319800   15.57218900    5.79184500
 H                  4.94610800   15.06473900    7.03788600
 H                  4.75314500   14.51928700    5.35364700
 C                  8.04801200   12.79166000    9.76703500
 H                  7.25664400   12.50951700   10.47050300
 H                  8.19735500   13.87037000    9.85804900
 H                  8.96374200   12.27611700   10.06054000
 C                  6.68835800   13.26417600    4.09957200
 C                  7.61473100   14.24640700    3.67301600
 C                  7.61902100   14.63354100    2.33253900
 H                  8.33652400   15.38025700    1.99855000
 C                  6.73941700   14.07822600    1.41312400
 H                  6.76511800   14.38692400    0.37137600
 C                  5.81393100   13.14031400    1.84534500
 H                  5.10168000   12.72610400    1.13467000
 C                  5.76108500   12.73002100    3.17970200
 C                  8.63260600   14.89291700    4.60960000
 H                  8.43679200   14.54929500    5.63022100
 C                 10.06609200   14.47798400    4.25454900
 H                 10.20932700   13.39876600    4.35997700
 H                 10.78391100   14.98390100    4.91040200
 H                 10.31067500   14.74788700    3.22055700
 C                  8.52474100   16.42462700    4.59769000
 H                  8.83332900   16.83815800    3.63099700
 H                  9.17797400   16.85734400    5.36285800
 H                  7.50333400   16.76894600    4.78847800
 C                  4.65448500   11.77238400    3.59988100
 H                  4.81790200   11.51537700    4.65233300
 C                  3.28454400   12.45819500    3.50053200
 H                  3.23745200   13.35970300    4.12051300
 H                  2.48726700   11.78001100    3.82544500
 H                  3.06845200   12.75443900    2.46773300
 C                  4.66226000   10.47327000    2.78899100
 H                  4.48021700   10.66113500    1.72464300
 H                  3.87441900    9.79535800    3.13997000
 H                  5.61705100    9.94646100    2.88238900
 C                  9.11143800   10.56262100    8.31140100
 C                  8.79469300    9.62401700    9.31355800
 C                  9.80168300    8.77272900    9.77495500
 H                  9.56420000    8.04186000   10.54500500
 C                 11.08917600    8.83026000    9.26663100
 H                 11.85529700    8.15342800    9.63501700
 C                 11.39166400    9.75923200    8.28055800
 H                 12.40300400    9.80571500    7.88633100
 C                 10.42157200   10.63118300    7.78872600
 C                  7.40028400    9.47828100    9.90837500
 H                  6.75760000   10.25108200    9.47365300
 C                  7.40682500    9.67689600   11.43035700
 H                  7.96246100    8.87619300   11.93101900
 H                  6.38357300    9.65951400   11.82137900
 H                  7.86768400   10.62726200   11.71717000
 C                  6.78856900    8.11657100    9.55941500
 H                  6.73412700    7.95926100    8.47752800
 H                  5.77304400    8.03259800    9.96078700
 H                  7.38470100    7.29906400    9.98175800
 C                 10.80444400   11.69023200    6.76434700
 H                  9.90276300   11.95769500    6.19796400
 C                 11.85926400   11.22124900    5.75890300
 H                 12.83725700   11.07911800    6.23162300
 H                 11.98996600   11.97511300    4.97439400
 H                 11.57231900   10.27823000    5.28002700
 C                 11.26340300   12.96672500    7.48230400
 H                 10.47536700   13.36125600    8.13307100
 H                 11.53232300   13.74626200    6.76106400
 H                 12.14156600   12.75928500    8.10472100

135
MesZnAlDipp
 Al                 9.36931700    6.46836800    9.58431200
 Zn                11.34151500    7.97806900    9.34806200
 N                  9.76748100    5.04288800   10.95070600
 C                  9.41867600    5.19094600   12.21992600
 C                  8.61110300    6.24743100   12.69688200
 H                  8.48990000    6.29562400   13.77379800
 C                  7.79723200    7.09907700   11.94102300
 N                  7.82579500    7.14081800   10.60960100
 C                  9.87087100    4.21286000   13.28242800
 H                  9.01554100    3.91635800   13.89524400
 H                 10.58993200    4.70794800   13.94423400
 H                 10.33898400    3.32053800   12.86644300
 C                  6.86287400    8.00971200   12.70409500
 H                  7.32134100    9.00497000   12.75934200
 H                  6.70373700    7.64944200   13.72204600
 H                  5.89803800    8.12204300   12.20572200
 C                 10.59800300    3.94260300   10.53103100
 C                  9.99900800    2.87171200    9.83250500
 C                 10.81557300    1.85772800    9.33361900
 H                 10.36731800    1.03027600    8.79107800
 C                 12.19173900    1.88302400    9.52000600
 H                 12.81248200    1.08513300    9.12090900
 C                 12.76487800    2.92463000   10.23127900
 H                 13.84081400    2.93510300   10.39162100
 C                 11.99143000    3.96708200   10.74971900
 C                  8.48742300    2.77756200    9.68598700
 H                  8.09940700    3.79807600    9.67344100
 C                  8.03966600    2.10381300    8.38715800
 H                  8.51526000    2.56402600    7.51565100
 H                  6.95540500    2.20447400    8.27156400
 H                  8.26641800    1.03140900    8.38071600
 C                  7.87250200    2.06865800   10.90017100
 H                  8.24517900    1.04068200   10.98081900
 H                  6.78040500    2.02755300   10.80892400
 H                  8.11143400    2.58781600   11.83416300
 C                 12.69658800    5.05417900   11.55150600
 H                 11.94660800    5.78443900   11.86723600
 C                 13.36250000    4.47853900   12.81009100
 H                 12.66433400    3.89938900   13.42089200
 H                 13.76892800    5.28748900   13.42772400
 H                 14.19467700    3.81677300   12.54420200
 C                 13.74426200    5.80272200   10.72013900
 H                 14.55982800    5.13562300   10.41630100
 H                 14.18567000    6.62032100   11.30094000
 H                 13.31708100    6.23285100    9.81040300
 C                  6.72427300    7.71783700    9.88853900
 C                  6.74980900    9.06085200    9.47731600
 C                  5.67931300    9.54740500    8.72166800
 H                  5.68993200   10.58456100    8.39336700
 C                  4.60624400    8.73703000    8.38673400
 H                  3.78272600    9.13424000    7.79912100
 C                  4.58827900    7.41339400    8.80867300
 H                  3.74224900    6.78262900    8.54767000
 C                  5.63747300    6.87971400    9.55517900
 C                  7.89077800   10.00413800    9.82689700
 H                  8.60683000    9.46253800   10.45618300
 C                  7.39277100   11.21779500   10.62242900
 H                  6.71561400   11.83716700   10.02291100
 H                  8.24038200   11.83990300   10.92836100
 H                  6.84892100   10.91136300   11.52280600
 C                  8.63230300   10.45775700    8.56377500
 H                  9.00531600    9.59850300    7.99386400
 H                  9.48115000   11.09652800    8.83153900
 H                  7.97324400   11.03245900    7.90232800
 C                  5.57275400    5.43325800   10.02904900
 H                  6.59316800    5.12538800   10.27738100
 C                  5.04501700    4.47467800    8.95724600
 H                  3.98270600    4.64172700    8.74636100
 H                  5.14400200    3.43897300    9.30307300
 H                  5.59731900    4.57730700    8.01751000
 C                  4.73204500    5.30708600   11.30708500
 H                  5.14731600    5.90081100   12.12728300
 H                  4.69143300    4.26292000   11.63772900
 H                  3.70471700    5.64729300   11.13076800
 C                  8.69309600    5.69133900    7.86149300
 H                  9.44252500    4.97724600    7.48303700
 H                  7.77883300    5.10123200    8.01335000
 C                  8.42350900    6.74462200    6.77533500
 H                  8.13932000    6.29126700    5.81633100
 H                  9.30964800    7.36153900    6.57899700
 H                  7.60951500    7.42233600    7.06566000
 N                 12.46024000    9.34162900   10.33882500
 C                 13.77304900    9.47243800   10.15423900
 C                 14.48487200    8.90199700    9.08924500
 H                 15.55546400    9.07265200    9.08732300
 C                 13.95440600    8.29188000    7.93234900
 N                 12.68872300    7.92857200    7.80790500
 C                 14.57426700   10.29840000   11.14087900
 H                 14.33821000   11.36316600   11.04952000
 H                 15.64529200   10.16934300   10.97586200
 H                 14.33392900   10.00894400   12.16885400
 C                 14.90898800    8.07686500    6.77674000
 H                 14.84485300    7.05131000    6.40094500
 H                 15.93792900    8.28670600    7.07346200
 H                 14.64798100    8.73537300    5.94123400
 C                 11.79553400   10.22264200   11.24421300
 C                 11.50694600   11.53719800   10.83155100
 C                 10.78775900   12.37220600   11.68477300
 H                 10.56624400   13.38896900   11.36057400
 C                 10.33429800   11.93967900   12.93053400
 C                 10.64127500   10.63905500   13.32066400
 H                 10.31342400   10.28398400   14.29725900
 C                 11.36739600    9.77238300   12.50201500
 C                 11.96969400   12.04479900    9.48833700
 H                 13.04462600   12.26216700    9.48206200
 H                 11.44537400   12.96658500    9.22050200
 H                 11.79986800   11.30215800    8.70241200
 C                  9.50583000   12.84404000   13.80739400
 H                  9.84787400   13.88182400   13.74789900
 H                  9.54759100   12.53208500   14.85503900
 H                  8.45321800   12.82821100   13.49919500
 C                 11.67874600    8.37541100   12.96972500
 H                 11.02017400    7.65034600   12.47766800
 H                 11.52460800    8.28371600   14.04897700
 H                 12.71116200    8.09180400   12.73876000
 C                 12.20272700    7.48940800    6.53717600
 C                 12.11478900    6.12074500    6.24065000
 C                 11.56201900    5.73269900    5.02056100
 H                 11.49221500    4.66950400    4.79349400
 C                 11.09309100    6.65980500    4.09271800
 C                 11.19767400    8.01243700    4.40862200
 H                 10.83679600    8.75585200    3.69871600
 C                 11.73652900    8.44460200    5.61944800
 C                 12.59141800    5.08261900    7.22215600
 H                 13.62813500    5.25502600    7.53343600
 H                 12.52589200    4.07859700    6.79377000
 H                 11.98283700    5.09053300    8.13349900
 C                 10.45322800    6.21061300    2.80358700
 H                 10.88686400    5.27080800    2.44869200
 H                 10.57353200    6.96001500    2.01553500
 H                  9.37812500    6.04585200    2.94068400
 C                 11.78152400    9.91516900    5.95049000
 H                 11.10054700   10.14770200    6.77891100
 H                 11.47772800   10.51608400    5.08902600
 H                 12.77959900   10.24207900    6.26209000

12
C6F6
C       -3.233027   -0.308482    0.000084
C       -1.844013   -0.308552    0.000548
C       -1.149531    0.894316    0.000002
C       -1.843918    2.097320   -0.001010
C       -3.232864    2.097391   -0.001471
C       -3.927379    0.894462   -0.000930
F       -3.898413    3.249862   -0.002457
F       -1.178246    3.249719   -0.001548
F        0.181283    0.894321    0.000435
F       -1.178592   -1.461099    0.001503
F       -3.898569   -1.460955    0.000595
F       -5.258194    0.894607   -0.001388

12
C6F5H
C       -3.231079   -0.297081    0.000064
C       -1.842221   -0.311117    0.000549
C       -1.151615    0.894332    0.000005
C       -1.842103    2.099861   -0.001011
C       -3.230953    2.085969   -0.001477
C       -3.937898    0.894475   -0.000951
F       -3.880430    3.252446   -0.002468
F       -1.170862    3.251259   -0.001534
F        0.178674    0.894277    0.000455
F       -1.171119   -1.462596    0.001519
F       -3.880658   -1.463502    0.000586
H       -5.021199    0.894540   -0.001327

12
C6F4H2
C       -3.230945   -0.295742    0.000069
C       -1.841907   -0.312224    0.000548
C       -1.161589    0.898925   -0.000021
C       -1.835005    2.110077   -0.001041
C       -3.221105    2.076925   -0.001481
C       -3.942975    0.893147   -0.000951
F       -3.890902    3.237157   -0.002485
F        0.172878    0.876116    0.000442
F       -1.174409   -1.468280    0.001530
F       -3.878558   -1.462769    0.000611
H       -5.026065    0.890469   -0.001318
H       -1.290973    3.046627   -0.001477





















