28
CH3CN-4c-A
 7                2.627418    5.294497    6.252592
 7                0.445504    3.615787    5.695768
 7               -0.668959    2.117346    4.338132
 6                0.279493    4.699698    6.332093
 1               -0.706081    5.013773    6.681745
 6                1.390218    5.624845    6.635147
 6                1.097753    6.806458    7.308187
 1                0.079299    7.016728    7.607083
 6                2.130253    7.686568    7.596073
 1                1.935399    8.613578    8.118684
 6                3.412632    7.348961    7.202107
 1                4.253535    7.998454    7.402067
 6                3.606734    6.141356    6.535273
 1                4.601908    5.851229    6.216530
 6               -0.680800    2.803137    5.480646
 6               -2.656095    1.938246    6.174688
 1               -3.421724    1.887400    6.940894
 6               -2.756143    1.194212    5.012080
 1               -3.593507    0.539794    4.823185
 6               -1.713304    1.328362    4.110046
 7               -1.627856    2.745551    6.415662
 1               -1.709229    0.778863    3.175309
 7                0.147753    4.439841    9.547375
 6                0.506677    4.087882   10.577948
 6                0.963262    3.643102   11.886690
 1                1.547724    4.431724   12.356066
 1                0.104027    3.409204   12.511852
 1                1.580628    2.754225   11.774383

28
CH3CN-4c-B
 7                 2.544485    5.388179    7.529961
 7                 0.633792    3.640415    6.456988
 7                -0.124692    1.890334    5.147031
 6                 0.343280    4.852751    6.683541
 1                -0.672082    5.234207    6.548582
 6                 1.343748    5.834777    7.147704
 6                 0.988061    7.177976    7.184997
 1                -0.003121    7.483823    6.876752
 6                 1.922541    8.104156    7.624865
 1                 1.678863    9.157468    7.662230
 6                 3.167618    7.648427    8.018979
 1                 3.929930    8.327840    8.373884
 6                 3.426538    6.281055    7.956224
 1                 4.391170    5.895358    8.266742
 6                -0.411691    2.774564    6.100608
 6                -2.514597    2.003178    6.428146
 1                -3.448044    2.074387    6.974996
 6                -2.335173    1.056408    5.435648
 1                -3.112337    0.357080    5.167373
 6                -1.096280    1.047636    4.814272
 7                -1.562085    2.869260    6.765086
 1                -0.870482    0.335238    4.028765
 7                -0.803800    5.288037    9.813764
 6                -0.135491    4.359226    9.733608
 6                 0.721367    3.189072    9.619745
 1                 1.593626    3.448088    9.018930
 1                 1.032238    2.863788   10.610583
 1                 0.170031    2.389975    9.126380

32
acetone-4c
 7                -1.038877    7.016874    6.184893
 7                -1.409652    4.293214    6.745491
 7                -2.695598    2.377784    6.854341
 6                -0.657880    5.003358    7.477202
 1                -0.119590    4.580879    8.327961
 6                -0.476610    6.452892    7.258282
 6                 0.249158    7.176122    8.198907
 1                 0.686703    6.669641    9.050052
 6                 0.383186    8.547530    8.031096
 1                 0.934891    9.139343    8.749617
 6                -0.206297    9.137170    6.927451
 1                -0.134396   10.201298    6.750927
 6                -0.899286    8.325161    6.031014
 1                -1.362840    8.759389    5.152100
 6                -1.495229    2.922879    7.044472
 6                -0.525632    0.981362    7.689595
 1                 0.369546    0.458831    8.008050
 6                -1.730477    0.315761    7.546180
 1                -1.825906   -0.740768    7.745552
 6                -2.804116    1.080543    7.119778
 7                -0.398596    2.282141    7.445754
 1                -3.783779    0.638273    6.977052
 6                -2.383018    6.668391   10.005653
 6                -3.207584    7.150422    8.843473
 1                -4.186401    7.469216    9.208939
 1                -2.734973    8.023658    8.387083
 1                -3.327407    6.360025    8.105891
 8                -2.051328    5.508205   10.116289
 6                -1.987564    7.703974   11.022855
 1                -2.872485    8.232966   11.380196
 1                -1.462071    7.241833   11.854248
 1                -1.344247    8.445883   10.543729

29 
CH3NO2-4c
 7               0.580833    6.857474   11.234694
 7              -1.576805    5.256231   10.440911
 7              -3.830969    4.757716   10.465294
 6              -0.441989    4.737178   10.659182
 1              -0.273579    3.662078   10.562736
 6               0.733851    5.541207   11.053097
 6               1.957120    4.895822   11.201373
 1               2.028593    3.827475   11.040480
 6               3.075008    5.647373   11.538165
 1               4.041989    5.175477   11.649771
 6               2.921456    7.009239   11.724915
 1               3.758834    7.639990   11.988580
 6               1.651659    7.563342   11.566176
 1               1.501815    8.627441   11.710923
 6              -2.620544    4.403871   10.037307
 6              -3.366350    2.608473    8.877328
 1              -3.137570    1.767721    8.232039
 6              -4.664428    2.870805    9.279328
 1              -5.493408    2.252820    8.969534
 6              -4.840830    3.979041   10.091510
 7              -2.339821    3.364926    9.253464
 1              -5.825431    4.259104   10.448897
 8               1.274960    4.108732    8.096199
 6               1.833245    6.360080    8.080991
 1               2.175459    6.742482    7.122769
 1               0.760236    6.453666    8.196849
 1               2.385065    6.831078    8.890549
 7               2.178727    4.914165    8.109068
 8               3.352978    4.625308    8.145485

 28
 CH3OH-4c
 7                 0.899009    6.817669   10.722618
 7                -1.298940    5.179853   10.127015
 7                -3.557210    4.661282   10.030973
 6                -0.265801    4.697220   10.679535
 1                -0.193304    3.636540   10.932517
 6                 0.919474    5.512084   11.008941
 6                 2.015453    4.878892   11.583031
 1                 1.980446    3.816970   11.788398
 6                 3.144290    5.631619   11.875182
 1                 4.014939    5.169235   12.320598
 6                 3.128544    6.982786   11.582481
 1                 3.981197    7.614311   11.789794
 6                 1.981185    7.526393   11.007023
 1                 1.942358    8.583145   10.767046
 6                -2.310712    4.289815    9.750938
 6                -2.935603    2.372278    8.704599
 1                -2.639541    1.480478    8.164718
 6                -4.263291    2.650070    8.967446
 1                -5.056632    1.990984    8.650037
 6                -4.520242    3.830343    9.648670
 7                -1.954106    3.182435    9.097103
 1                -5.535569    4.125131    9.888774
 8                 0.868841    3.259330    8.374466
 6                 0.933978    4.407879    7.551459
 1                 0.485343    5.280952    8.037170
 1                 1.985016    4.621675    7.361396
 1                 0.433947    4.248026    6.591883
 1                -0.068339    3.095725    8.582381

 33
 pyridine-4c
 7               2.089268    7.849435    8.775524
 7               0.471979    6.158403    7.213927
 7              -0.965662    5.709315    5.460009
 6               0.571251    5.987648    8.465732
 1               0.052998    5.169016    8.972461
 6               1.386631    6.858577    9.334491
 6               1.401106    6.596845   10.699170
 1               0.820433    5.776010   11.099840
 6               2.179195    7.396428   11.525612
 1               2.214629    7.215900   12.591863
 6               2.909719    8.420238   10.953048
 1               3.533627    9.070718   11.550274
 6               2.829470    8.603365    9.572934
 1               3.392252    9.399458    9.097681
 6              -0.280223    5.218423    6.491604
 6              -0.921907    3.077967    6.118475
 1              -0.865714    2.034695    6.408857
 6              -1.685504    3.480576    5.037258
 1              -2.251985    2.777790    4.445374
 6              -1.671593    4.836346    4.750507
 7              -0.220546    3.936623    6.852658
 1              -2.239439    5.236910    3.918078
 6               2.668473    3.392239    9.593854
 6               4.165182    4.617385   10.794840
 6               3.030549    4.013203    8.406593
 1               1.895480    2.630902    9.595510
 6               4.595262    5.299663    9.664389
 1               4.598633    4.841216   11.763802
 1               2.531082    3.746626    7.484972
 1               5.362631    6.057405    9.746890
 7               3.220324    3.678719   10.773058
 6               4.014612    4.990053    8.444676
 1               4.313624    5.507642    7.542155

 32
 DMSO-4c
 7              -0.820543    7.098204    5.683027
 7              -1.621358    4.724060    6.953830
 7              -1.796839    2.423812    7.040473
 6              -1.181196    5.700779    7.633912
 1              -1.100466    5.662486    8.724249
 6              -0.754907    6.971573    7.013277
 6              -0.307114    7.987068    7.852123
 1              -0.294514    7.825273    8.923323
 6               0.091909    9.190651    7.285815
 1               0.444222   10.002336    7.908486
 6               0.027814    9.327284    5.911659
 1               0.327024   10.242971    5.420783
 6              -0.436153    8.250869    5.156505
 1              -0.496441    8.332105    4.076735
 6              -2.047584    3.582156    7.649110
 6              -3.110266    2.620362    9.403600
 1              -3.645535    2.741423   10.339416
 6              -2.884854    1.363660    8.871504
 1              -3.226701    0.466099    9.363833
 6              -2.205838    1.324909    7.664473
 7              -2.692975    3.733133    8.806145
 1              -1.989707    0.381850    7.175053
 6              -3.637594    7.260214    9.478916
 1              -3.506990    6.278680    9.021898
 1              -4.691888    7.479474    9.641668
 1              -3.185920    8.041628    8.870152
 8              -1.369366    6.887018   10.787330
 6              -3.576126    5.802470   11.727424
 1              -3.381298    4.985443   11.033834
 1              -3.125091    5.607858   12.697702
 1              -4.644178    5.982794   11.838647
16              -2.797385    7.272256   11.063146

 27
 CHCl3-4c
 7                 2.529915    5.103243    7.648940
 7                 0.517393    3.423278    6.617802
 7                -1.171847    3.152294    4.995106
 6                 0.370590    4.682561    6.631460
 1                -0.534343    5.153595    6.237507
 6                 1.389755    5.607021    7.165462
 6                 1.116430    6.970298    7.138293
 1                 0.175045    7.324866    6.738138
 6                 2.065941    7.853342    7.632669
 1                 1.883791    8.919638    7.625403
 6                 3.246568    7.337224    8.134226
 1                 4.019002    7.980434    8.532232
 6                 3.428424    5.955324    8.118975
 1                 4.345030    5.524352    8.506316
 6                -0.522294    2.665472    6.050858
 6                -1.743179    0.764865    6.139614
 1                -1.933813   -0.188019    6.620556
 6                -2.506061    1.186568    5.062728
 1                -3.312267    0.588383    4.666032
 6                -2.159736    2.407300    4.509594
 7                -0.743115    1.488181    6.632598
 1                -2.687124    2.802988    3.648714
 6                -3.246527    5.375323    8.009215
17                -3.303463    6.077353    6.391970
17                -1.921690    6.068900    8.945619
17                -3.093288    3.620727    7.924433
 1                -4.174992    5.610830    8.512416

