32
Cat1+
 S        -0.335258    0.000034   -1.282966
 C        -1.744706   -0.000247    1.107557
 H        -0.782181   -0.000401    1.612353
 C         1.783786   -0.734894    0.111823
 C         0.474280    2.641878   -0.715270
 H        -0.379208    3.028945   -1.262839
 C         1.783775    0.734928    0.111855
 C        -3.030435    0.000196   -0.973259
 H        -3.054877    0.000383   -2.058931
 C         0.697057   -1.282061   -0.579039
 C        -1.821350   -0.000005   -0.284472
 C         0.697035    1.282111   -0.578979
 C        -2.931668   -0.000288    1.827134
 H        -2.901812   -0.000472    2.911403
 C         2.696023   -1.609693    0.697264
 H         3.556752   -1.226427    1.236287
 C         2.695998    1.609716    0.697335
 H         3.556732    1.226440    1.236341
 C        -4.210899    0.000148   -0.231605
 H        -5.166257    0.000298   -0.745015
 C        -4.158590   -0.000088    1.158600
 H        -5.080148   -0.000119    1.731204
 C         0.474325   -2.641825   -0.715392
 H        -0.379156   -3.028881   -1.262978
 C         2.492104    2.982811    0.581740
 H         3.201905    3.665662    1.036435
 C         1.395080    3.497201   -0.111868
 H         1.257868    4.570072   -0.190450
 C         2.492152   -2.982786    0.581607
 H         3.201963   -3.665647    1.036272
 C         1.395136   -3.497161   -0.112026
 H         1.257941   -4.570030   -0.190655
49
Cat1+···A
 C         -6.266300    0.692857   -0.159100
 C         -6.402826   -0.675375   -0.406713
 C         -5.248601   -1.441289   -0.639457
 C         -3.994844   -0.858326   -0.623814
 C         -3.870099    0.515415   -0.373542
 C         -5.010637    1.287376   -0.144444
 C         -2.551934    1.151236   -0.354878
 O         -1.494386    0.559738   -0.502004
 C         -7.756952   -1.330542   -0.430457
 H         -7.152836    1.293592    0.021204
 H         -5.351072   -2.504829   -0.838469
 H         -3.099659   -1.443346   -0.814498
 H         -4.912861    2.353844    0.045799
 H         -2.550063    2.248124   -0.191768
 H         -8.555468   -0.606424   -0.257051
 H         -7.935966   -1.812974   -1.396531
 H         -7.825803   -2.106450    0.338795
 S          1.305421    0.164284   -0.794279
 C          2.199180    1.684961    1.349563
 H          2.782582    0.818000    1.647400
 C          2.410649   -1.889354    0.454182
 C          3.846442    0.532357   -1.959283
 H          3.477612    1.399361   -2.498434
 C          3.465285   -1.312189   -0.389869
 C          0.625029    2.730682   -0.197067
 H         -0.008986    2.654254   -1.074291
 C          1.194155   -1.200114    0.366332
 C          1.382302    1.642336    0.222975
 C          3.032875   -0.189444   -1.101813
 C          2.248846    2.864787    2.081761
 H          2.874871    2.920678    2.965811
 C          2.484183   -2.994744    1.298195
 H          3.409224   -3.555714    1.386791
 C          4.784480   -1.730067   -0.550839
 H          5.154050   -2.601499   -0.019404
 C          0.694141    3.907505    0.545756
 H          0.116324    4.771985    0.236580
 C          1.499313    3.971313    1.679535
 H          1.545478    4.889521    2.255801
 C          0.056652   -1.562053    1.069397
 H         -0.870022   -1.012057    0.954644
 C          5.623912   -1.016580   -1.402359
 H          6.652023   -1.339044   -1.528663
 C          5.165474    0.104126   -2.097798
 H          5.836326    0.645256   -2.756101
 C          1.358397   -3.371592    2.026080
 H          1.413884   -4.231056    2.685839
 C          0.160012   -2.665088    1.916195
 H         -0.706087   -2.976838    2.489793
42
Cat1+···Me2SO
 S      0.264654    0.122441    0.688248
 C      0.743025    1.854033   -1.432378
 H      1.635406    1.268698   -1.637364
 C      2.783658   -0.645725    0.415957
 C     -0.329352   -1.945257   -1.139364
 H     -1.373431   -1.658191   -1.088298
 C      1.985870   -1.551220   -0.421424
 C     -1.259619    2.234858   -0.084852
 H     -1.913859    1.906320    0.714503
 C      2.006485    0.335551    1.039021
 C     -0.108891    1.514029   -0.383474
 C      0.618993   -1.247194   -0.411630
 C      0.421148    2.961423   -2.206797
 H      1.065803    3.245522   -3.031596
 C      4.158882   -0.642354    0.640895
 H      4.793599   -1.392398    0.179422
 C      2.416509   -2.623195   -1.199564
 H      3.467138   -2.894753   -1.226351
 C     -1.560098    3.346771   -0.869121
 H     -2.450072    3.928736   -0.654655
 C     -0.724991    3.706528   -1.922008
 H     -0.966168    4.573036   -2.528988
 C      2.531645    1.314417    1.866721
 H      1.898186    2.061214    2.335185
 C      1.483681   -3.340616   -1.944173
 H      1.816434   -4.175346   -2.552139
 C      0.128852   -3.004665   -1.921414
 H     -0.578253   -3.576214   -2.512882
 C      4.710317    0.335785    1.464313
 H      5.780760    0.341263    1.640519
 C      3.910451    1.308090    2.068361
 H      4.361292    2.061173    2.705426
 O     -2.480738   -0.400723    0.469442
 S     -3.800397   -1.152559    0.592422
 C     -4.224660   -1.125659    2.347329
 H     -4.173349   -0.096044    2.709838
 H     -5.224648   -1.541835    2.490037
 H     -3.490796   -1.741343    2.869713
 C     -5.073179   -0.000893    0.029489
 H     -6.061629   -0.438891    0.186498
 H     -4.972180    0.940509    0.575510
 H     -4.908810    0.167977   -1.035960
38
Cat1+···MeCN
 S          0.187005    0.082026   -0.781384
 C         -0.012027    1.679992    1.477543
 H         -0.916629    1.127540    1.716755
 C         -2.364435   -0.493576   -0.384244
 C          0.714794   -2.105434    0.929124
 H          1.778593   -1.922446    0.830090
 C         -1.596661   -1.492130    0.371951
 C          1.891828    2.057168   -0.006952
 H          2.454064    1.777918   -0.891671
 C         -1.548617    0.441978   -1.027736
 C          0.729665    1.376221    0.337712
 C         -0.211597   -1.304796    0.282137
 C          0.434812    2.707728    2.296972
 H         -0.124438    2.963456    3.190418
 C         -3.745458   -0.369670   -0.520197
 H         -4.411362   -1.080322   -0.040786
 C         -2.070562   -2.547151    1.147709
 H         -3.137340   -2.726440    1.237430
 C          2.321101    3.088662    0.826440
 H          3.223541    3.636774    0.578607
 C          1.596710    3.410031    1.970036
 H          1.937155    4.213537    2.614888
 C         -2.038235    1.486465   -1.794403
 H         -1.374599    2.193616   -2.282019
 C         -1.160213   -3.366090    1.810735
 H         -1.526665   -4.186716    2.418529
 C          0.214530   -3.147753    1.708520
 H          0.905015   -3.795975    2.237158
 C         -4.262409    0.676686   -1.279681
 H         -5.337504    0.776138   -1.386174
 C         -3.422672    1.598578   -1.908039
 H         -3.847633    2.405934   -2.494410
 C          5.303314   -1.708616   -1.961242
 C          4.059404   -1.218086   -1.371045
 N          3.076246   -0.831018   -0.903871
 H          5.373688   -2.790104   -1.827833
 H          6.156670   -1.231310   -1.475404
 H          5.322015   -1.478145   -3.028387
38
Cat1+···MeOH
 S        -0.296848    0.014271   -0.901191
 C        -1.092674   -1.104799    1.509817
 H        -0.118236   -0.819775    1.897449
 C         2.197613   -0.366428   -0.104744
 C        -0.119640    2.480590    0.475943
 H        -1.148367    2.692820    0.207929
 C         1.802451    0.954515    0.401217
 C        -2.687525   -1.156796   -0.340697
 H        -2.936800   -0.891480   -1.362881
 C         1.166959   -1.011023   -0.795388
 C        -1.454881   -0.804813    0.198893
 C         0.480037    1.293847    0.086857
 C        -2.010721   -1.776994    2.306750
 H        -1.755123   -2.018820    3.332827
 C         3.418840   -1.023661    0.025965
 H         4.243963   -0.551678    0.549868
 C         2.559289    1.862554    1.137554
 H         3.589356    1.636107    1.394181
 C        -3.591396   -1.837713    0.472551
 H        -4.558042   -2.128043    0.074915
 C        -3.253771   -2.143042    1.788117
 H        -3.962817   -2.671741    2.416730
 C         1.293583   -2.270630   -1.357726
 H         0.473120   -2.742431   -1.889178
 C         1.979185    3.061529    1.543233
 H         2.566673    3.768438    2.119620
 C         0.655465    3.367299    1.222400
 H         0.222924    4.305411    1.553008
 C         3.568594   -2.294241   -0.524024
 H         4.518194   -2.808855   -0.422459
 C         2.519769   -2.915587   -1.205399
 H         2.658361   -3.905262   -1.626549
 O        -2.500036    1.730907   -1.365265
 H        -3.413149    1.830784   -1.060543
 C        -2.273906    2.628721   -2.448389
 H        -1.230256    2.503914   -2.745291
 H        -2.912565    2.394340   -3.305608
 H        -2.431007    3.670703   -2.150419
81
Cat1+···TS
 C         -2.315228   -3.232151    0.092621
 C         -3.243638   -3.633975   -0.868853
 C         -3.689778   -2.680549   -1.791926
 C         -3.230476   -1.370547   -1.741895
 C         -2.327308   -0.966939   -0.755600
 C         -1.854953   -1.918114    0.144823
 C         -1.861312    0.485668   -0.679103
 O         -0.760581    0.684010    0.070788
 N         -3.012956    1.422734   -0.248551
 C         -3.832116    1.176714    0.980217
 C         -3.728711   -5.058947   -0.942964
 C         -2.918137    0.902795    2.174271
 C         -4.616521    2.474904    1.212714
 C         -4.835071    0.026132    0.818323
 H         -1.943650   -3.959229    0.811469
 H         -4.402513   -2.975542   -2.558531
 H         -3.591345   -0.647650   -2.473341
 H         -1.128669   -1.612677    0.891364
 H         -1.741180    0.819638   -1.737301
 H         -0.705443    2.390609    0.363074
 H         -3.659705    1.510831   -1.035559
 H         -3.221563   -5.603443   -1.746992
 H         -3.538010   -5.592410   -0.008372
 H         -4.802314   -5.101848   -1.147083
 H         -3.532469    0.808343    3.075714
 H         -2.351860   -0.019534    2.031830
 H         -2.204085    1.719350    2.332131
 H         -5.240461    2.389010    2.107082
 H         -5.275690    2.692274    0.364343
 H         -3.945114    3.330321    1.349898
 H         -5.538792    0.045098    1.657044
 H         -5.413769    0.139445   -0.105715
 H         -4.351861   -0.952323    0.800663
 N         -1.288135    3.265540    0.258312
 C         -0.757162    4.181088   -0.787900
 C         -0.583766    3.349639   -2.058274
 C         -1.771873    5.301920   -0.997611
 C          0.587102    4.739930   -0.323429
 H         -1.402782    3.742297    1.154360
 H         -0.096456    3.945956   -2.834462
 H          0.025330    2.460400   -1.855485
 H         -1.554292    3.019266   -2.443241
 H         -1.429561    5.981937   -1.782856
 H         -1.908085    5.887183   -0.081211
 H         -2.743387    4.893811   -1.295730
 H          1.309346    3.931675   -0.164309
 H          0.478701    5.298517    0.612980
 H          0.996841    5.421111   -1.074835
 H         -2.261520    2.603114   -0.034779
 S          1.843859    0.397365    0.357217
 C          1.672075   -2.153072    1.446565
 H          2.324221   -2.485187    0.643640
 C          3.372572   -0.664191   -1.526898
 C          4.273539    0.858562    1.724185
 H          3.722828    1.273757    2.563036
 C          4.293723   -0.186665   -0.488027
 C          0.441112   -0.358104    2.549380
 H          0.111739    0.674870    2.550374
 C          2.023406   -0.466147   -1.202796
 C          1.280018   -0.823000    1.543883
 C          3.621882    0.358459    0.608676
 C          1.188592   -3.050847    2.393641
 H          1.470489   -4.096715    2.333057
 C          3.678086   -1.288283   -2.733831
 H          4.712572   -1.453367   -3.018371
 C          5.686365   -0.229612   -0.463827
 H          6.239173   -0.643695   -1.301414
 C         -0.020593   -1.267137    3.497140
 H         -0.684749   -0.928505    4.285632
 C          0.346566   -2.608549    3.413848
 H         -0.028144   -3.316091    4.146290
 C          0.977131   -0.877244   -2.010052
 H         -0.047760   -0.728567   -1.697666
 C          6.360726    0.261592    0.650469
 H          7.444796    0.227208    0.675156
 C          5.665597    0.796255    1.737234
 H          6.210731    1.169036    2.597711
 C          2.642462   -1.707409   -3.565480
 H          2.878707   -2.199194   -4.503421
 C          1.308412   -1.513332   -3.205889
 H          0.513962   -1.859962   -3.858077
68
Cat1+···TS*
 C           3.331482    2.072184    1.359412
 C           4.411216    2.713725    0.749999
 C           4.692313    2.410364   -0.588087
 C           3.925743    1.487171   -1.285189
 C           2.866708    0.828188   -0.657073
 C           2.563056    1.138808    0.666185
 C           2.081084   -0.217606   -1.407590
 O           0.887755   -0.524563   -0.814427
 N           2.872684   -1.530647   -1.616592
 C           3.601076   -2.262608   -0.507481
 C           5.246344    3.723120    1.493858
 C           2.643393   -2.496433    0.657229
 C           3.985555   -3.606326   -1.135217
 C           4.860237   -1.516540   -0.063954
 H           3.090790    2.303664    2.393731
 H           5.518632    2.911397   -1.085733
 H           4.157316    1.273627   -2.327817
 H           1.723806    0.641849    1.145598
 H           1.958209    0.116130   -2.454688
 H           0.574522   -1.485218   -1.315534
 H           3.530819   -1.393718   -2.387676
 H           5.134748    4.720615    1.056531
 H           4.957114    3.781352    2.545659
 H           6.308428    3.464039    1.447226
 H           3.162170   -3.088039    1.417913
 H           2.314541   -1.558626    1.108815
 H           1.764802   -3.050266    0.315354
 H           4.484086   -4.230312   -0.388474
 H           4.679711   -3.471467   -1.973090
 H           3.095522   -4.135327   -1.491135
 H           5.456211   -2.188085    0.561539
 H           5.477690   -1.229646   -0.923129
 H           4.636786   -0.619849    0.516653
 H           2.017105   -2.212235   -1.936709
 S          -1.973062   -0.435784   -0.647511
 C          -1.965602   -0.460584    2.130968
 H          -2.507744    0.479950    2.086817
 C          -3.214871    1.888987   -0.420245
 C          -4.560665   -1.554191   -0.694916
 H          -4.129707   -2.547504   -0.773165
 C          -4.272768    0.873202   -0.505267
 C          -0.864378   -2.312175    0.968602
 H          -0.537814   -2.771035    0.035379
 C          -1.924636    1.344310   -0.462871
 C          -1.555758   -1.106421    0.967098
 C          -3.764367   -0.424951   -0.608496
 C          -1.657921   -1.052823    3.348999
 H          -1.960912   -0.570008    4.272066
 C          -3.342158    3.270796   -0.302796
 H          -4.325277    3.729979   -0.270703
 C          -5.655635    1.042136   -0.489880
 H          -6.087515    2.035176   -0.414916
 C          -0.575468   -2.891371    2.204164
 H          -0.034011   -3.831350    2.237066
 C          -0.967096   -2.265996    3.383331
 H          -0.734829   -2.723338    4.339721
 C          -0.768480    2.103137   -0.399256
 H           0.205459    1.629846   -0.447468
 C          -6.477905   -0.078938   -0.569980
 H          -7.555035    0.049649   -0.556493
 C          -5.941141   -1.364313   -0.668218
 H          -6.600541   -2.223257   -0.727720
 C          -2.194318    4.056587   -0.225154
 H          -2.293221    5.133056   -0.131008
 C          -0.922930    3.482767   -0.270357
 H          -0.040064    4.110395   -0.211545
 O           0.652071   -2.671220   -1.846922
 H           0.207152   -2.743342   -2.702854
48
Cat1+···B
 H           -3.140377    0.680757    0.383355
 N           -2.865057   -0.289127    0.213435
 C           -3.633187   -0.804415   -0.946809
 C           -3.345820    0.110511   -2.136054
 C           -3.129846   -2.218465   -1.231135
 C           -5.137655   -0.825827   -0.659050
 H           -3.184961   -0.788417    1.046873
 H           -3.880788   -0.234132   -3.025464
 H           -3.677257    1.135725   -1.927839
 H           -2.275818    0.126164   -2.368424
 H           -3.647732   -2.651349   -2.091867
 H           -3.307674   -2.875577   -0.371179
 H           -2.054594   -2.210727   -1.442109
 H           -5.506712    0.181985   -0.437748
 H           -5.360825   -1.468279    0.200382
 H           -5.698247   -1.208856   -1.517641
 S            0.083730    0.107445   -0.543999
 C            0.379404    1.549914    1.824636
 H            1.049307    0.767210    2.168741
 C            1.976547   -1.507816    0.347491
 C            2.183321    1.459253   -1.862462
 H            1.474543    2.179034   -2.260030
 C            2.658399   -0.521136   -0.499676
 C           -1.104179    2.448583    0.106392
 H           -1.581295    2.340629   -0.864545
 C            0.595959   -1.288122    0.451310
 C           -0.243274    1.464705    0.584645
 C            1.781345    0.427005   -1.032009
 C            0.114016    2.664224    2.615153
 H            0.581339    2.751881    3.590228
 C            2.523826   -2.596755    1.021415
 H            3.587815   -2.801511    0.957526
 C            4.010794   -0.426532   -0.819828
 H            4.721009   -1.148460   -0.429444
 C           -1.348331    3.560884    0.906912
 H           -2.014787    4.340946    0.554558
 C           -0.743249    3.664247    2.157711
 H           -0.942375    4.529333    2.781581
 C           -0.251949   -2.101201    1.185277
 H           -1.313471   -1.894619    1.221266
 C            4.441065    0.606338   -1.648501
 H            5.493481    0.683484   -1.900170
 C            3.541811    1.542488   -2.163625
 H            3.898542    2.338238   -2.808363
 C            1.691996   -3.422380    1.773618
 H            2.118762   -4.271173    2.297669
 C            0.320357   -3.179123    1.858697
 H           -0.310291   -3.835789    2.447928
32
Cat2+
 Se        -0.334493    0.000000   -1.285654
 C         -1.671894   -0.000006    1.261745
 H         -0.676584   -0.000008    1.697616
 C          1.823323   -0.737124    0.239394
 C          0.561766    2.685746   -0.572856
 H         -0.273697    3.093839   -1.132884
 C          1.823321    0.737127    0.239394
 C         -3.104462    0.000001   -0.715997
 H         -3.210365    0.000003   -1.796723
 C          0.767497   -1.322209   -0.469526
 C         -1.848541   -0.000002   -0.119192
 C          0.767495    1.322210   -0.469526
 C         -2.803551   -0.000007    2.066944
 H         -2.694035   -0.000010    3.146182
 C          2.725340   -1.591189    0.871587
 H          3.564229   -1.187407    1.429872
 C          2.725336    1.591194    0.871589
 H          3.564226    1.187415    1.429875
 C         -4.228922    0.000000    0.107805
 H         -5.219037    0.000002   -0.335166
 C         -4.075798   -0.000004    1.490589
 H         -4.953447   -0.000004    2.128362
 C          0.561772   -2.685744   -0.572857
 H         -0.273690   -3.093841   -1.132884
 C          2.543907    2.969852    0.783956
 H          3.249904    3.629975    1.276726
 C          1.473539    3.517254    0.074907
 H          1.349893    4.593365    0.021835
 C          2.543914   -2.969848    0.783953
 H          3.249913   -3.629970    1.276723
 C          1.473547   -3.517251    0.074906
 H          1.349903   -4.593363    0.021833
49
Cat2+···A
 C        -5.970442    0.661040    0.548949
 C        -6.503128   -0.390619   -0.203469
 C        -5.634513   -1.187154   -0.966080
 C        -4.271848   -0.946649   -0.973812
 C        -3.748766    0.106568   -0.211872
 C        -4.604821    0.909336    0.547443
 C        -2.314361    0.383617   -0.202013
 O        -1.477914   -0.262294   -0.817529
 C        -7.978659   -0.682865   -0.180922
 H        -6.634941    1.286720    1.137617
 H        -6.045336   -1.999347   -1.559547
 H        -3.597317   -1.554890   -1.568773
 H        -4.196447    1.729487    1.134033
 H        -1.994702    1.245436    0.417574
 H        -8.556365    0.199796    0.102220
 H        -8.328802   -1.029247   -1.156619
 H        -8.197889   -1.472479    0.546600
 C         0.786386    1.128060    1.572302
 H         1.131895    0.173185    1.955413
 C         2.738140   -1.713981    0.391276
 C         3.875293    1.394572   -1.317304
 H         3.411209    2.168860   -1.920818
 C         3.701195   -0.686192   -0.037374
 C         0.286188    2.586702   -0.312824
 H         0.232610    2.739530   -1.387306
 C         1.414173   -1.501953   -0.021920
 C         0.729400    1.376047    0.207115
 C         3.147310    0.329099   -0.820354
 C         0.381087    2.138857    2.439716
 H         0.413099    1.967398    3.510608
 C         3.009455   -2.850293    1.150826
 H         4.020724   -3.051318    1.490057
 C         5.065084   -0.626958    0.244157
 H         5.537342   -1.398834    0.843807
 C        -0.105335    3.592014    0.568216
 H        -0.452281    4.543485    0.179287
 C        -0.059384    3.365064    1.941570
 H        -0.370296    4.145328    2.628527
 C         0.375490   -2.372586    0.264517
 H        -0.628366   -2.181941   -0.095793
 C         5.820978    0.433420   -0.248999
 H         6.882472    0.477092   -0.029399
 C         5.236708    1.438140   -1.021415
 H         5.842805    2.256264   -1.395204
 C         1.979133   -3.732344    1.465907
 H         2.198772   -4.617255    2.053978
 C         0.675819   -3.500418    1.027689
 H        -0.112780   -4.203523    1.272979
 Se        1.267189    0.081513   -1.080205
42
Cat2+···Me2SO
 Se         0.148819   -0.001327   -0.951456
 C         -0.510249   -0.610664    1.803973
 H         -0.043435    0.331397    2.070596
 C          2.801028    0.012025   -0.174090
 C          0.192233    2.649755    0.314959
 H         -0.857433    2.756895    0.069148
 C          2.241762    1.296774    0.274999
 C         -1.194593   -2.218607    0.110718
 H         -1.248051   -2.509382   -0.935351
 C          1.890513   -0.804753   -0.847752
 C         -0.580398   -1.026437    0.481262
 C          0.883754    1.495124   -0.015758
 C         -1.066923   -1.431490    2.781801
 H         -1.021808   -1.126438    3.822157
 C          4.107369   -0.447572   -0.014714
 H          4.846354    0.159993    0.498183
 C          2.921238    2.312902    0.944037
 H          3.973103    2.198045    1.185795
 C         -1.741901   -3.032097    1.099978
 H         -2.218214   -3.967550    0.825426
 C         -1.676495   -2.637049    2.434375
 H         -2.103393   -3.268740    3.206476
 C          2.220015   -2.047516   -1.358164
 H          1.492808   -2.658300   -1.884798
 C          2.246944    3.479330    1.295480
 H          2.781970    4.268431    1.813419
 C          0.898113    3.648443    0.985927
 H          0.388864    4.565278    1.262649
 C          4.460113   -1.696909   -0.518190
 H          5.477064   -2.053713   -0.394001
 C          3.529014   -2.493685   -1.184994
 H          3.824592   -3.461975   -1.574247
 O         -2.169036    1.228950   -0.544951
 S         -3.311933    0.292063   -0.934243
 C         -4.581332    1.360242   -1.640985
 H         -5.485679    0.777751   -1.831665
 H         -4.778478    2.178203   -0.944367
 H         -4.188915    1.755546   -2.578986
 C         -4.149420   -0.111768    0.611318
 H         -4.377471    0.816799    1.140131
 H         -5.060324   -0.676193    0.397880
 H         -3.462889   -0.721804    1.203473
38
Cat2+···MeCN
 Se      -0.144923   -0.055365   -1.010419
 C       -0.583308   -0.926057    1.707228
 H        0.083090   -0.125222    2.012044
 C        2.464419    0.186041   -0.160214
 C       -0.383420    2.569280    0.288550
 H       -1.434361    2.581741    0.026138
 C        1.788612    1.423988    0.263102
 C       -1.749529   -2.141849   -0.053284
 H       -1.987430   -2.257319   -1.106936
 C        1.639954   -0.717043   -0.834901
 C       -0.906885   -1.121708    0.370942
 C        0.420893    1.491913   -0.042670
 C       -1.141726   -1.785439    2.648126
 H       -0.909981   -1.650085    3.699338
 C        3.796383   -0.171415    0.043221
 H        4.475128    0.502390    0.556692
 C        2.358540    2.499716    0.941454
 H        3.413690    2.487956    1.195679
 C       -2.293626   -2.998360    0.900018
 H       -2.952966   -3.801632    0.588773
 C       -1.990665   -2.816599    2.246694
 H       -2.417326   -3.482259    2.989730
 C        2.064245   -1.952699   -1.287902
 H        1.391123   -2.632623   -1.801422
 C        1.569007    3.592497    1.289829
 H        2.020120    4.428035    1.814728
 C        0.211814    3.629499    0.970979
 H       -0.387240    4.489559    1.249445
 C        4.251405   -1.406594   -0.411717
 H        5.288272   -1.682484   -0.251172
 C        3.397650   -2.293651   -1.068931
 H        3.771084   -3.251991   -1.412876
 C       -5.480640    1.212609   -1.131889
 C       -4.036517    1.057764   -0.972858
 N       -2.895550    0.932551   -0.846365
 H       -5.798729    2.167347   -0.707984
 H       -5.998173    0.401603   -0.615689
 H       -5.739692    1.188187   -2.192329
38
Cat2+···MeOH
 Se        -0.331660    0.061688   -0.977862
 C         -1.066303   -0.830336    1.661253
 H         -0.134392   -0.386094    1.998622
 C          2.219516   -0.411394   -0.056920
 C          0.066092    2.607794    0.436283
 H         -0.945402    2.888552    0.166622
 C          1.876127    0.948693    0.393230
 C         -2.629920   -1.326715   -0.142143
 H         -2.898434   -1.243881   -1.191365
 C          1.205310   -1.053508   -0.772613
 C         -1.452663   -0.756966    0.328894
 C          0.581868    1.377737    0.064335
 C         -1.908187   -1.487244    2.552624
 H         -1.633339   -1.551802    3.600143
 C          3.408088   -1.106573    0.159671
 H          4.225827   -0.642528    0.701997
 C          2.682803    1.815522    1.128191
 H          3.691048    1.522309    1.402856
 C         -3.458684   -1.986689    0.761682
 H         -4.382773   -2.437386    0.415344
 C         -3.097373   -2.062742    2.104491
 H         -3.745586   -2.574352    2.808377
 C          1.305541   -2.348273   -1.248826
 H          0.492361   -2.819986   -1.792034
 C          2.189346    3.059903    1.510324
 H          2.822613    3.730649    2.081468
 C          0.894231    3.453358    1.173610
 H          0.524319    4.423546    1.487068
 C          3.538219   -2.407407   -0.320631
 H          4.464273   -2.946155   -0.150042
 C          2.498845   -3.028684   -1.015006
 H          2.618154   -4.044325   -1.376171
 O         -2.526252    1.726590   -0.952103
 H         -3.412288    1.675385   -0.566013
 C         -2.593344    2.363196   -2.225270
 H         -1.569979    2.399248   -2.606725
 H         -3.210618    1.793763   -2.927755
 H         -2.976417    3.384915   -2.147326
81
Cat2+···TS
 C          3.223345   -2.813447   -0.150441
 C          4.202339   -3.005130    0.826580
 C          4.376000   -2.004885    1.790577
 C          3.613545   -0.844164    1.758321
 C          2.664473   -0.642493    0.753812
 C          2.456336   -1.650774   -0.184136
 C          1.855811    0.649927    0.695818
 O          0.789953    0.583631   -0.134445
 N          2.724007    1.866081    0.357317
 C          3.627464    1.884402   -0.838573
 C          5.054122   -4.248229    0.847003
 C          2.864381    1.442346   -2.088354
 C          4.071866    3.345419   -0.989511
 C          4.881763    1.015221   -0.667219
 H          3.053566   -3.589303   -0.893385
 H          5.115335   -2.144562    2.575362
 H          3.765264   -0.081430    2.521727
 H          1.684473   -1.512176   -0.936167
 H          1.577240    0.890390    1.747195
 H          0.287118    2.292254   -0.502933
 H          3.296036    2.086561    1.175520
 H          6.027070   -4.062145    0.379214
 H          5.242926   -4.583167    1.870816
 H          4.576086   -5.066559    0.302740
 H          3.528693    1.526078   -2.954312
 H          2.521311    0.409680   -1.999396
 H          1.987889    2.074603   -2.272696
 H          4.730009    3.455283   -1.856140
 H          4.625214    3.681075   -0.104834
 H          3.216436    4.016314   -1.129544
 H          5.589723    1.248985   -1.469148
 H          5.378379    1.225996    0.287084
 H          4.660099   -0.052488   -0.709349
 N          0.620624    3.252393   -0.266360
 C         -0.263376    3.920721    0.736000
 C         -0.378395    2.976885    1.931868
 C          0.391291    5.241227    1.127416
 C         -1.639024    4.145321    0.108013
 H          0.723081    3.818056   -1.111426
 H         -1.059243    3.398141    2.676085
 H         -0.769261    2.006917    1.608844
 H          0.595192    2.817861    2.406133
 H         -0.208048    5.748912    1.888138
 H          0.475601    5.910762    0.264164
 H          1.393057    5.072919    1.536136
 H         -2.097389    3.187390   -0.162782
 H         -1.571847    4.768415   -0.790481
 H         -2.300896    4.648897    0.818401
 H          1.674147    2.847067    0.116729
 Se        -1.567330    0.249004   -0.362965
 C         -1.240012   -2.403489   -1.438109
 H         -1.827399   -2.740762   -0.588932
 C         -3.003492   -1.044363    1.605239
 C         -4.236530    0.359167   -1.606682
 H         -3.788505    0.820374   -2.482650
 C         -4.009991   -0.643426    0.606167
 C         -0.205695   -0.589977   -2.693435
 H          0.029404    0.465349   -2.783454
 C         -1.675861   -0.755637    1.259117
 C         -0.949229   -1.058559   -1.617722
 C         -3.464639   -0.036028   -0.527509
 C         -0.744135   -3.314016   -2.367897
 H         -0.948281   -4.372216   -2.242693
 C         -3.231622   -1.735698    2.793931
 H         -4.244929   -1.977057    3.099523
 C         -5.389212   -0.839845    0.663079
 H         -5.845938   -1.303277    1.532155
 C          0.277086   -1.511393   -3.617983
 H          0.867904   -1.168889   -4.461249
 C          0.013659   -2.869814   -3.450007
 H          0.399220   -3.586064   -4.168174
 C         -0.586911   -1.175431    2.000839
 H          0.421004   -0.996834    1.651375
 C         -6.179483   -0.443821   -0.412708
 H         -7.252434   -0.599731   -0.371620
 C         -5.611961    0.145945   -1.543481
 H         -6.242706    0.436894   -2.376681
 C         -2.152410   -2.135541    3.578248
 H         -2.336783   -2.675185    4.501438
 C         -0.841715   -1.874484    3.179638
 H         -0.009383   -2.223453    3.781557
68
Cat2+···TS*
 C         2.664757    2.083804    1.467357
 C         3.628636    2.946876    0.944133
 C         4.059288    2.735851   -0.371779
 C         3.551816    1.689147   -1.129303
 C         2.609243    0.813168   -0.584723
 C         2.155016    1.030260    0.712387
 C         2.096214   -0.350104   -1.401624
 O         0.946836   -0.904737   -0.897948
 N         3.134787   -1.466779   -1.599542
 C         3.896502   -2.090220   -0.457940
 C         4.189992    4.085052    1.755829
 C         2.920407   -2.504685    0.641368
 C         4.557680   -3.332251   -1.065278
 C         4.975375   -1.154858    0.092127
 H         2.303387    2.237415    2.481422
 H         4.796641    3.407475   -0.804293
 H         3.897075    1.550253   -2.153079
 H         1.404001    0.365224    1.125223
 H         1.966114   -0.010029   -2.447442
 H         0.844906   -1.912142   -1.535769
 H         3.808961   -1.162279   -2.305617
 H         5.273381    3.983592    1.875104
 H         4.005492    5.045990    1.265329
 H         3.742884    4.122214    2.751923
 H         3.465573   -3.079639    1.396024
 H         2.466741   -1.634859    1.120352
 H         2.120226   -3.129842    0.233371
 H         5.121896   -3.866648   -0.296329
 H         5.256420   -3.058889   -1.863862
 H         3.809562   -4.015763   -1.479964
 H         5.620099   -1.723106    0.769841
 H         5.605681   -0.762787   -0.714338
 H         4.555795   -0.312899    0.645467
 H         1.069992   -3.701072   -1.919811
 H         2.394235   -2.299024   -2.056768
 Se       -1.698207   -0.934622   -0.423923
 C        -1.220094    0.673515    1.920977
 H        -1.778648    1.458648    1.420502
 C        -3.189973    1.278331   -1.088403
 C        -4.257539   -1.804779    0.705591
 H        -3.777762   -2.719957    1.039797
 C        -4.133167    0.365015   -0.420306
 C        -0.301263   -1.581790    1.922870
 H        -0.137676   -2.522022    1.405184
 C        -1.866432    0.819903   -1.155581
 C        -1.008039   -0.555531    1.309217
 C        -3.558066   -0.831588    0.015339
 C        -0.679456    0.880380    3.186631
 H        -0.824729    1.835645    3.680258
 C        -3.468060    2.540858   -1.608928
 H        -4.479644    2.933345   -1.579368
 C        -5.489572    0.571108   -0.173385
 H        -5.976632    1.483466   -0.503337
 C         0.232603   -1.361408    3.189700
 H         0.796559   -2.148001    3.680319
 C         0.048016   -0.130360    3.815533
 H         0.470345    0.041692    4.800249
 C        -0.827970    1.556977   -1.693738
 H         0.179257    1.163815   -1.698942
 C        -6.216521   -0.400586    0.509743
 H        -7.271570   -0.237546    0.702786
 C        -5.610313   -1.577677    0.951054
 H        -6.191999   -2.319600    1.487326
 C        -2.440364    3.299760   -2.163231
 H        -2.662664    4.281861   -2.567540
 C        -1.131618    2.819193   -2.200329
 H        -0.340835    3.428265   -2.624783
 O         1.195647   -2.815058   -2.285915
48
Cat2+···B
 H          -3.010323    0.607862    0.589856
 N          -2.734210   -0.335893    0.308543
 C          -3.551109   -0.749417   -0.864065
 C          -3.422983    0.341156   -1.928791
 C          -2.971278   -2.069544   -1.373073
 C          -5.022126   -0.926747   -0.480891
 H          -2.995349   -0.922829    1.103613
 H          -3.975842    0.064035   -2.830161
 H          -3.834455    1.289752   -1.562915
 H          -2.377276    0.500657   -2.207201
 H          -3.488146   -2.402129   -2.277365
 H          -3.076621   -2.858091   -0.618613
 H          -1.905747   -1.957566   -1.602351
 H          -5.438399    0.008542   -0.091123
 H          -5.134458   -1.699309    0.288238
 H          -5.619797   -1.227588   -1.346976
 Se         -0.101500    0.057229   -0.634042
 C           0.263833    1.356085    1.925426
 H           0.823060    0.475920    2.226684
 C           1.942120   -1.505147    0.350178
 C           2.155644    1.478701   -1.861617
 H           1.451937    2.173950   -2.309754
 C           2.607932   -0.477807   -0.467612
 C          -1.025381    2.563828    0.246062
 H          -1.466870    2.601754   -0.747015
 C           0.544342   -1.401771    0.421934
 C          -0.311583    1.445793    0.665597
 C           1.731771    0.428550   -1.067883
 C           0.101193    2.428643    2.798286
 H           0.537191    2.379553    3.790624
 C           2.558625   -2.539822    1.051945
 H           3.637552   -2.652804    1.018478
 C           3.974494   -0.330092   -0.699032
 H           4.686756   -1.020579   -0.258383
 C          -1.174279    3.629239    1.130477
 H          -1.728946    4.509713    0.823628
 C          -0.613340    3.558591    2.403656
 H          -0.733178    4.387802    3.092906
 C          -0.240501   -2.278138    1.151266
 H          -1.316292   -2.174868    1.171874
 C           4.422462    0.716409   -1.500890
 H           5.486116    0.832090   -1.680305
 C           3.525566    1.616575   -2.077808
 H           3.893566    2.426765   -2.697970
 C           1.787061   -3.430240    1.793030
 H           2.274230   -4.234711    2.333864
 C           0.399326   -3.304150    1.844361
 H          -0.188962   -4.006616    2.424657
21
Cat3+
 C         -0.000015   -0.733726   -1.182389
 C          0.000015    0.733726   -1.182389
 C          0.000001    1.403550    0.039953
 I          0.000000    0.000000    1.673064
 C         -0.000001   -1.403550    0.039953
 C          0.000019    1.552099   -2.319038
 C         -0.000020    2.935514   -2.196121
 C         -0.000025    3.544595   -0.942049
 C          0.000000    2.771009    0.218834
 C          0.000000   -2.771009    0.218834
 C          0.000025   -3.544595   -0.942049
 C          0.000020   -2.935514   -2.196121
 C         -0.000019   -1.552099   -2.319038
 H          0.000001    1.097706   -3.304516
 H         -0.000048    3.548632   -3.090464
 H         -0.000050    4.625735   -0.855272
 H         -0.000014    3.234077    1.198924
 H          0.000014   -3.234077    1.198924
 H          0.000050   -4.625735   -0.855272
 H          0.000048   -3.548632   -3.090464
 H         -0.000001   -1.097706   -3.304516
38
Cat3+···A
 C      6.210091   -0.951045    0.797034
 C      6.614386    0.066348   -0.072241
 C      5.637951    0.768204   -0.799701
 C      4.296543    0.466620   -0.660785
 C      3.902263   -0.555165    0.216318
 C      4.865304   -1.263280    0.941872
 C      2.496881   -0.897032    0.381129
 O      1.568596   -0.324108   -0.181089
 C      8.067329    0.420232   -0.230693
 H      6.958428   -1.500771    1.359798
 H      5.950138    1.555343   -1.480654
 H      3.539099    1.001135   -1.225939
 H      4.558388   -2.058107    1.617899
 H      2.284594   -1.738716    1.068221
 H      8.712029   -0.283330    0.299674
 H      8.354279    0.423669   -1.286507
 H      8.261709    1.423344    0.163512
 C     -2.751494    1.439995    0.114281
 C     -4.032810   -2.087455   -0.135460
 H     -3.610967   -3.080501   -0.245985
 C     -3.727991    0.343613    0.067646
 C     -1.393641    1.134803    0.023775
 C     -3.240342   -0.956292   -0.072244
 C     -3.059706    2.800098    0.238458
 H     -4.097477    3.108252    0.312525
 C     -5.117340    0.488395    0.149285
 H     -5.552000    1.476353    0.260051
 C     -0.354757    2.041267    0.040254
 H      0.678096    1.726152   -0.047330
 C     -5.944954   -0.625287    0.090340
 H     -7.019609   -0.494548    0.156016
 C     -5.411635   -1.906180   -0.051770
 H     -6.065794   -2.770115   -0.096931
 C     -2.051957    3.755005    0.264671
 H     -2.314179    4.803009    0.361045
 C     -0.711721    3.383992    0.165885
 H      0.068130    4.137880    0.184533
 I     -1.113359   -0.987494   -0.165274
31
Cat3+···Me2SO
 C        2.668083    0.190085   -0.003325
 C       -0.517528    2.218548   -0.000428
 H       -1.577732    1.996111    0.003212
 C        1.808723    1.381382   -0.004732
 C        2.045147   -1.058607    0.004210
 C        0.424604    1.211949    0.000166
 C        4.067027    0.202039   -0.009578
 H        4.600406    1.146944   -0.015791
 C        2.256262    2.708421   -0.010823
 H        3.321739    2.913191   -0.014793
 C        2.724332   -2.263759    0.005521
 H        2.204126   -3.215777    0.011338
 C        1.350619    3.760973   -0.011576
 H        1.720081    4.780692   -0.016128
 C       -0.023248    3.522852   -0.006531
 H       -0.721656    4.352860   -0.007250
 C        4.778952   -0.990101   -0.008371
 H        5.863192   -0.963726   -0.013529
 C        4.116875   -2.217372   -0.000932
 H        4.681665   -3.143363   -0.000237
 O       -2.563948    0.074191    0.008029
 S       -3.844953   -0.771083    0.016547
 C       -4.806586   -0.185677   -1.390791
 H       -5.790653   -0.660476   -1.378703
 H       -4.894160    0.901766   -1.333616
 H       -4.269005   -0.471646   -2.296091
 C       -4.861987   -0.072657    1.330719
 H       -4.943682    1.006330    1.180724
 H       -5.846092   -0.547257    1.316224
 H       -4.363342   -0.283246    2.277978
 I       -0.078145   -0.877680    0.011255
27
Cat3+···MeCN
 C          2.159219    0.324973   -0.001973
 C         -1.206910    2.033870    0.003953
 H         -2.244021    1.721443    0.006302
 C          1.188153    1.426500   -0.000714
 C          1.665975   -0.980110   -0.000022
 C         -0.173149    1.122452    0.002009
 C          3.551270    0.467584   -0.004893
 H          3.991305    1.459469   -0.006621
 C          1.503961    2.790633   -0.001738
 H          2.544623    3.097979   -0.003788
 C          2.450439   -2.118145   -0.000708
 H          2.022794   -3.114761    0.000948
 C          0.500725    3.750569    0.000000
 H          0.769626    4.801243   -0.000772
 C         -0.843462    3.380820    0.002887
 H         -1.620564    4.137736    0.004470
 C          4.373489   -0.651764   -0.005684
 H          5.450160   -0.521769   -0.008008
 C          3.832017   -1.936947   -0.003557
 H          4.481544   -2.805473   -0.004124
 C         -5.934556   -0.723095   -0.011112
 C         -4.483620   -0.554687   -0.003065
 N         -3.336666   -0.420766    0.003090
 H         -6.403811    0.154120   -0.461434
 H         -6.296956   -0.841252    1.012102
 H         -6.197878   -1.609329   -0.592129
 I         -0.464933   -1.009999    0.003380
27
Cat3+···MeOH
 C        -1.822041    0.565260    0.077095
 C         1.753988    1.743698   -0.209371
 H         2.722237    1.271739   -0.327588
 C        -0.697006    1.506911    0.013683
 C        -1.538080   -0.798539   -0.004319
 C         0.595262    1.001640   -0.126149
 C        -3.169493    0.916936    0.212505
 H        -3.449781    1.963087    0.279220
 C        -0.795805    2.902174    0.079838
 H        -1.771443    3.363742    0.191161
 C        -2.485785   -1.803582    0.042265
 H        -2.219173   -2.852904   -0.022289
 C         0.340047    3.697914    0.005050
 H         0.238249    4.776322    0.059327
 C         1.604836    3.129068   -0.139767
 H         2.485737    3.759143   -0.199582
 C        -4.151291   -0.063979    0.261617
 H        -5.190673    0.227240    0.367020
 C        -3.817226   -1.415300    0.178232
 H        -4.590825   -2.174592    0.219712
 O         3.343673   -0.933934   -0.222097
 H         3.935920   -1.236940   -0.925739
 C         4.030292   -0.999019    1.031093
 H         3.342021   -0.608890    1.783499
 H         4.294299   -2.028818    1.287627
 H         4.930538   -0.378595    1.019284
 I         0.555421   -1.149210   -0.197840
70
Cat3+···TS
 C         2.020092   -3.413726   -1.011715
 C         1.710061   -4.352063   -0.020519
 C         1.238373   -3.877900    1.204866
 C         1.109789   -2.511365    1.443005
 C         1.459269   -1.578864    0.468351
 C         1.887627   -2.051233   -0.774443
 C         1.313050   -0.088558    0.729821
 O         0.672373    0.587131   -0.281308
 N         2.657498    0.601573    0.870015
 C         3.698142    0.162628    1.853183
 C         1.887804   -5.826855   -0.270329
 C         4.442466   -1.070606    1.334937
 C         4.681273    1.333910    1.944023
 C         3.094645   -0.102097    3.233499
 H         2.362880   -3.762000   -1.982908
 H         0.960043   -4.586833    1.980283
 H         0.721645   -2.168676    2.399936
 H         2.104375   -1.348511   -1.574401
 H         0.792578    0.028107    1.701995
 H         2.002928    0.893582   -1.735142
 H         2.390125    1.556331    1.128637
 H         2.921129   -6.130675   -0.070136
 H         1.237917   -6.420957    0.376673
 H         1.665432   -6.083758   -1.309462
 H         5.321032   -1.247927    1.962897
 H         3.826524   -1.971203    1.354515
 H         4.790039   -0.910183    0.307690
 H         5.493120    1.095816    2.636488
 H         4.187319    2.242476    2.309899
 H         5.126061    1.548095    0.965721
 H         3.892929   -0.304974    3.953777
 H         2.531446    0.767718    3.591244
 H         2.430637   -0.969395    3.222018
 N         3.021381    1.056128   -1.656773
 C         3.371416    2.453817   -2.065802
 C         2.773485    3.391925   -1.017931
 C         4.891776    2.567254   -2.107809
 C         2.767598    2.726492   -3.442716
 H         3.519432    0.370938   -2.228631
 H         2.876469    4.429759   -1.345406
 H         1.709443    3.176251   -0.868410
 H         3.294479    3.290278   -0.059331
 H         5.181969    3.590012   -2.362749
 H         5.317786    1.899436   -2.864810
 H         5.334123    2.320895   -1.137497
 H         1.675110    2.651498   -3.412979
 H         3.146641    2.017624   -4.186675
 H         3.029221    3.734902   -3.775411
 H         3.075784    0.810798   -0.460392
 C        -4.347908    0.361736    0.139800
 C        -1.265816    2.275003    1.165945
 H        -0.211684    2.202333    0.923679
 C        -3.533299    1.380486    0.821606
 C        -3.664670   -0.545708   -0.669811
 C        -2.154136    1.370357    0.620980
 C        -5.738007    0.243379    0.238664
 H        -6.304042    0.930200    0.859814
 C        -4.026647    2.387981    1.660278
 H        -5.092280    2.447377    1.856028
 C        -4.310867   -1.550071   -1.372784
 H        -3.759463   -2.248722   -1.995319
 C        -3.167856    3.312691    2.239465
 H        -3.572491    4.084042    2.886108
 C        -1.795977    3.263109    1.993449
 H        -1.134092    3.996965    2.441345
 C        -6.402159   -0.755976   -0.460286
 H        -7.480583   -0.840506   -0.377947
 C        -5.695859   -1.650503   -1.264470
 H        -6.222889   -2.428720   -1.806459
 I        -1.542155   -0.228204   -0.664650
57
Cat3+···TS*
 C               2.634183    2.512424    1.239498
 C               2.813476    3.370114    0.146469
 C               2.700904    2.832902   -1.137454
 C               2.442838    1.476391   -1.326214
 C               2.301264    0.622822   -0.234264
 C               2.374273    1.161126    1.054243
 C               2.002989   -0.847393   -0.438491
 O               0.895300   -1.272018    0.294702
 N               3.143328   -1.745192    0.002388
 C               4.561006   -1.557332   -0.463414
 C               3.135520    4.826388    0.356553
 C               5.217512   -0.371341    0.246084
 C               5.278129   -2.847965   -0.056081
 C               4.606854   -1.386444   -1.981020
 H               2.702695    2.914407    2.247177
 H               2.813568    3.483509   -2.000571
 H               2.349650    1.081686   -2.335957
 H               2.240337    0.511117    1.914271
 H               1.836473   -1.030778   -1.509432
 H               1.314987   -1.576859    1.391952
 H               2.852469   -2.678765   -0.306985
 H               4.209559    4.961884    0.523516
 H               2.858329    5.425504   -0.513949
 H               2.615732    5.226608    1.231103
 H               6.294884   -0.408086    0.059794
 H               4.846994    0.591374   -0.110777
 H               5.060465   -0.428761    1.328642
 H               6.330249   -2.795859   -0.347442
 H               4.838001   -3.721904   -0.550184
 H               5.228765   -2.999291    1.027187
 H               5.648375   -1.358239   -2.313798
 H               4.114642   -2.222514   -2.490852
 H               4.133929   -0.451796   -2.295240
 H               2.262140   -1.469396    2.980890
 H               2.929994   -1.846429    1.242249
 C              -4.083683    0.185518   -0.138220
 C              -1.694675   -2.729820    0.041201
 H              -0.620498   -2.844148    0.123908
 C              -3.637931   -1.214202   -0.109774
 C              -3.101585    1.173676   -0.053392
 C              -2.273368   -1.478422    0.003460
 C              -5.413060    0.607953   -0.241082
 H              -6.211296   -0.123793   -0.310572
 C              -4.472032   -2.336282   -0.188026
 H              -5.544772   -2.199915   -0.278365
 C              -3.377030    2.530276   -0.062179
 H              -2.589065    3.272916    0.009806
 C              -3.939219   -3.618089   -0.151287
 H              -4.604255   -4.472865   -0.211394
 C              -2.564033   -3.817471   -0.037779
 H              -2.157594   -4.822834   -0.009297
 C              -5.718516    1.962444   -0.253481
 H              -6.753940    2.275908   -0.331662
 C              -4.709916    2.921636   -0.164681
 H              -4.957935    3.977643   -0.173504
 I              -1.145197    0.345119    0.109947
 O               2.122933   -2.005326    2.187993
37
Cat3+···B
 H           -3.024185   -1.000140   -1.503074
 N           -2.817351   -0.252646   -0.834872
 C           -3.808308   -0.340639    0.278491
 C           -3.633862   -1.701186    0.951335
 C           -3.504111    0.783998    1.265076
 C           -5.232460   -0.200837   -0.265914
 H           -2.994589    0.606474   -1.360810
 H           -4.373858   -1.825648    1.746326
 H           -3.777915   -2.517728    0.234023
 H           -2.641104   -1.799277    1.402385
 H           -4.179948    0.729948    2.122921
 H           -3.643459    1.767139    0.799649
 H           -2.475620    0.714374    1.637916
 H           -5.459103   -0.999915   -0.980210
 H           -5.365900    0.762014   -0.771513
 H           -5.964620   -0.257567    0.545157
 C            1.720925    1.389639    0.033911
 C            2.660226   -2.246300    0.054520
 H            2.155648   -3.200898   -0.052169
 C            2.583890    0.204312    0.122905
 C            0.353946    1.211092   -0.177928
 C            1.977383   -1.044836   -0.006454
 C            2.151422    2.717566    0.148277
 H            3.203413    2.924103    0.314916
 C            3.967553    0.224269    0.328420
 H            4.486745    1.171006    0.435541
 C           -0.578726    2.221566   -0.276382
 H           -1.629479    2.015892   -0.429302
 C            4.682276   -0.964452    0.395576
 H            5.754638   -0.934115    0.554781
 C            4.037578   -2.193684    0.260121
 H            4.604326   -3.117080    0.313014
 C            1.249505    3.768820    0.052970
 H            1.607965    4.788267    0.144792
 C           -0.107397    3.528220   -0.156974
 H           -0.807630    4.353482   -0.228125
 I           -0.129677   -0.878436   -0.323204
17
A
 C        -1.161279    1.204348   -0.000896
 C        -1.746698   -0.062419   -0.001127
 C        -0.913535   -1.191069   -0.001073
 C         0.464672   -1.057869   -0.000223
 C         1.040157    0.216970    0.000260
 C         0.223056    1.345086   -0.000083
 C         2.512850    0.368117    0.000462
 O         3.292347   -0.555751    0.000488
 C        -3.243720   -0.230645    0.001327
 H        -1.796186    2.086098   -0.001611
 H        -1.362735   -2.181397   -0.002106
 H         1.119700   -1.923848   -0.000464
 H         0.672535    2.335997   -0.000242
 H         2.875677    1.417966    0.000610
 H        -3.754203    0.734562   -0.038024
 H        -3.571090   -0.824498   -0.858132
 H        -3.575492   -0.753988    0.904179
10
Me2SO
 O         0.000002    1.488285    0.387784
 S         0.000000    0.236623   -0.443804
 C         1.345652   -0.808585    0.181757
 H         1.243795   -0.907119    1.265675
 H         1.320612   -1.786592   -0.305643
 H         2.283164   -0.300915   -0.051284
 C        -1.345654   -0.808582    0.181758
 H        -1.320616   -1.786589   -0.305643
 H        -1.243797   -0.907116    1.265675
 H        -2.283164   -0.300910   -0.051284
27
Me2SO···A
 C      3.596003    0.475135   -0.016709
 C      3.155379   -0.851380   -0.007441
 C      1.777273   -1.105917    0.004734
 C      0.857596   -0.069490    0.011724
 C      1.312097    1.254001    0.004664
 C      2.682252    1.521830   -0.009580
 C      0.358001    2.375624    0.007911
 O     -0.851525    2.266042    0.016215
 C      4.137832   -1.993111    0.008951
 H      4.662344    0.684200   -0.031037
 H      1.416198   -2.131351    0.006600
 H     -0.205859   -0.297454    0.019122
 H      3.030638    2.552694   -0.018338
 H      0.820167    3.385033    0.002099
 H      5.137107   -1.665779   -0.288942
 H      4.211982   -2.424243    1.013567
 H      3.820972   -2.793322   -0.666081
 O     -1.855873   -1.697838    0.004002
 S     -3.205881   -1.020635   -0.007646
 C     -3.167488    0.195397   -1.351347
 H     -4.100026    0.765780   -1.355969
 H     -2.308975    0.856566   -1.204305
 H     -3.067457   -0.360460   -2.285291
 C     -3.192087    0.191881    1.339810
 H     -2.330796    0.853151    1.210492
 H     -4.124444    0.762472    1.328472
 H     -3.109707   -0.366592    2.273909
59
Me2SO···TS
 C      3.826363    1.616310   -0.314332
 C      4.827024    0.719699   -0.688081
 C      4.442050   -0.552462   -1.127900
 C      3.102444   -0.913239   -1.170762
 C      2.107144   -0.023123   -0.760594
 C      2.480730    1.253547   -0.359347
 C      0.637769   -0.439959   -0.755346
 O     -0.232573    0.544112   -0.565737
 N      0.414952   -1.598704    0.284506
 C      0.796062   -1.461926    1.722108
 C      6.283650    1.107860   -0.652289
 C      0.311895   -0.119905    2.274178
 C      0.083418   -2.609565    2.451794
 C      2.306092   -1.599967    1.960009
 H      4.104848    2.616459    0.009937
 H      5.205456   -1.260578   -1.443584
 H      2.824266   -1.907365   -1.520654
 H      1.698261    1.956106   -0.089223
 H      0.481781   -1.024996   -1.694428
 H     -1.683817   -0.245909   -0.247520
 H      0.850199   -2.450380   -0.077189
 H      6.421069    2.087027   -0.186321
 H      6.874907    0.378827   -0.088730
 H      6.703798    1.156514   -1.662813
 H      0.503979   -0.091615    3.352221
 H      0.837196    0.709723    1.798277
 H     -0.760399    0.028354    2.108305
 H      0.301674   -2.574304    3.523674
 H      0.418334   -3.582097    2.071624
 H     -1.003112   -2.549052    2.323966
 H      2.494384   -1.691535    3.035462
 H      2.698331   -2.500714    1.472677
 H      2.863131   -0.738919    1.586522
 N     -2.103259   -1.172718    0.069093
 C     -2.977614   -1.789873   -0.955851
 C     -2.172349   -1.839484   -2.253863
 C     -3.349242   -3.195240   -0.488312
 C     -4.225543   -0.925906   -1.134747
 H     -2.602276   -1.023041    0.947696
 H     -2.796206   -2.209509   -3.072784
 H     -1.803289   -0.840000   -2.510715
 H     -1.310428   -2.507809   -2.151766
 H     -3.970851   -3.695844   -1.236992
 H     -3.912990   -3.160064    0.450877
 H     -2.448850   -3.798224   -0.327474
 H     -3.949915    0.081010   -1.463799
 H     -4.780154   -0.834596   -0.194152
 H     -4.893127   -1.364256   -1.883279
 H     -0.971480   -1.634006    0.226906
 O     -3.875986    3.143086    0.886239
 S     -2.729301    2.262998    0.457138
 C     -1.200194    2.957879    1.125936
 H     -0.379714    2.383779    0.687133
 H     -1.154816    4.020480    0.872066
 H     -1.226994    2.838861    2.211268
 C     -2.348248    2.644363   -1.271482
 H     -1.456946    2.073639   -1.548931
 H     -3.213600    2.351292   -1.870651
 H     -2.195923    3.723079   -1.367738
46
Me2SO···TS*
 C              -2.948926   -1.842475    0.603139
 C              -4.171073   -1.314386    0.183294
 C              -4.155880   -0.277337   -0.755070
 C              -2.955038    0.218820   -1.246112
 C              -1.737318   -0.295733   -0.798494
 C              -1.743329   -1.345935    0.113252
 C              -0.436198    0.289392   -1.298262
 O               0.661841   -0.431564   -0.992486
 N              -0.227257    1.750612   -0.777866
 C              -0.291721    2.119953    0.679567
 C              -5.475273   -1.874706    0.690681
 C               0.538666    1.136881    1.503724
 C               0.333119    3.517528    0.757981
 C              -1.732648    2.175779    1.192309
 H              -2.941872   -2.660151    1.319937
 H              -5.097254    0.137661   -1.107066
 H              -2.965994    1.022182   -1.982145
 H              -0.794615   -1.768609    0.428338
 H              -0.537546    0.490827   -2.383098
 H               1.548145    0.327970   -1.297749
 H              -0.835855    2.383117   -1.302199
 H              -5.875621   -2.620631   -0.004875
 H              -5.346221   -2.362646    1.660312
 H              -6.229497   -1.090330    0.800267
 H               0.585109    1.501552    2.534844
 H               0.091466    0.141156    1.504286
 H               1.556712    1.053260    1.113237
 H               0.349783    3.860352    1.796525
 H              -0.243850    4.242984    0.172510
 H               1.360693    3.506599    0.380533
 H              -1.732689    2.636306    2.185718
 H              -2.362253    2.792017    0.539406
 H              -2.184239    1.185689    1.274492
 H               2.809715    1.502694   -0.881677
 H               0.883480    1.871805   -1.124307
 O               5.092519   -1.080032    0.927709
 S               3.738856   -0.781500    0.340015
 C               2.549332   -1.922229    1.087797
 H               1.590165   -1.788513    0.581142
 H               2.928350   -2.942743    0.986128
 H               2.471875   -1.663372    2.146073
 C               3.689055   -1.514548   -1.316623
 H               2.660015   -1.516922   -1.683811
 H               4.318389   -0.903482   -1.965741
 H               4.095108   -2.527237   -1.246688
 O               2.107016    1.388115   -1.538056
26
Me2SO···B
 H        -0.516503   -0.532235   -0.933657
 N        -1.264823    0.153094   -1.068889
 C        -2.213258   -0.003190    0.047402
 C        -1.484735    0.412010    1.326573
 C        -3.400226    0.923996   -0.207354
 C        -2.694802   -1.453945    0.182746
 H        -1.737630   -0.102453   -1.936639
 H        -2.125918    0.269602    2.203230
 H        -0.576779   -0.189369    1.451102
 H        -1.199166    1.468337    1.273200
 H        -4.106983    0.892652    0.628511
 H        -3.939753    0.626896   -1.115074
 H        -3.052492    1.953223   -0.337853
 H        -1.841912   -2.117615    0.364516
 H        -3.193899   -1.780982   -0.737382
 H        -3.403423   -1.569027    1.011019
 O         1.254019   -1.179372   -0.028260
 S         2.244217   -0.147596   -0.529488
 C         3.621192   -0.179604    0.647283
 H         4.311869    0.640690    0.436942
 H         3.212326   -0.099846    1.657624
 H         4.130473   -1.137565    0.531148
 C         1.599839    1.477585   -0.061073
 H         2.293709    2.252577   -0.397300
 H         0.627704    1.573129   -0.555983
 H         1.464453    1.515720    1.023234
3
H2O
 O        0.000000    0.000000    0.118437
 H        0.000000    0.762331   -0.473749
 H        0.000000   -0.762331   -0.473749
52
H2O···TS
 C           -4.023668   -0.629116    0.886240
 C           -4.452995   -0.832712   -0.425930
 C           -3.485158   -0.885835   -1.433246
 C           -2.136655   -0.729374   -1.133116
 C           -1.716268   -0.497509    0.178053
 C           -2.673364   -0.470441    1.186564
 C           -0.236733   -0.326275    0.542100
 O           -0.001669   -0.093249    1.832863
 N            0.426221    0.750775   -0.345014
 C            0.193714    2.193628   -0.024036
 C           -5.913115   -1.020868   -0.753604
 C            0.546804    2.976704   -1.290948
 C           -1.250729    2.491771    0.384592
 C            1.132908    2.614876    1.112624
 H           -4.761099   -0.593041    1.685387
 H           -3.794478   -1.057275   -2.462306
 H           -1.406082   -0.799357   -1.939904
 H           -2.324513   -0.310486    2.202196
 H            0.270461   -1.244601    0.161550
 H            2.617657   -0.533375    1.162571
 H            0.137467    0.590213   -1.312480
 H           -6.137079   -2.070852   -0.973147
 H           -6.548195   -0.714208    0.081837
 H           -6.202222   -0.435603   -1.632186
 H            1.564296    2.739156   -1.625143
 H           -0.150259    2.745768   -2.105638
 H            0.494850    4.052984   -1.098234
 H           -1.366823    3.571919    0.528795
 H           -1.488380    1.981725    1.320922
 H           -1.962762    2.166175   -0.380521
 H            0.898468    3.638232    1.423745
 H            1.006444    1.935277    1.957171
 H            2.178895    2.609966    0.781724
 N            2.852188    0.004931    0.275204
 C            3.570998   -0.895765   -0.668070
 C            2.628267   -2.050230   -1.002988
 C            3.924171   -0.093828   -1.918152
 C            4.825643   -1.425475    0.025092
 H            3.438949    0.803354    0.523864
 H            3.142661   -2.778477   -1.637586
 H            2.296328   -2.543924   -0.083435
 H            1.746617   -1.689596   -1.544450
 H            4.430238   -0.731561   -2.649219
 H            4.593130    0.740747   -1.677139
 H            3.019825    0.312588   -2.384564
 H            4.547863   -1.974315    0.930550
 H            5.497085   -0.604684    0.303522
 H            5.374700   -2.100609   -0.638774
 H            1.779266    0.410056   -0.123756
 O            1.920684   -1.578099    2.216240
 H            1.024848   -0.976798    2.162084
 H            2.177949   -1.575868    3.147355
6
MeCN
 C       -1.181107   -0.000009    0.000048
 C        0.281800    0.000004   -0.000130
 N        1.436586   -0.000007    0.000045
 H       -1.553339   -0.837951    0.592859
 H       -1.553669   -0.094466   -1.021917
 H       -1.553254    0.932488    0.429229
23
MeCN···A
 C       -2.874634    0.813412    0.055787
 C       -2.754433   -0.577422    0.023205
 C       -1.473520   -1.144676   -0.034631
 C       -0.339540   -0.349285   -0.060634
 C       -0.474178    1.043698   -0.028113
 C       -1.742605    1.620453    0.028918
 C        0.718230    1.911568   -0.047986
 O        1.862559    1.514081   -0.082398
 C       -3.973038   -1.463158    0.036116
 H       -3.862385    1.263764    0.104807
 H       -1.370259   -2.226648   -0.057382
 H        0.652335   -0.790529   -0.104076
 H       -1.842020    2.703676    0.056059
 H        0.504967    3.001276   -0.027804
 H       -4.877698   -0.895530    0.267149
 H       -4.114477   -1.941320   -0.939165
 H       -3.869187   -2.260624    0.778007
 C        4.511403   -0.152190    0.130994
 C        3.503589   -1.204108    0.010383
 N        2.712416   -2.041038   -0.084173
 H        4.021261    0.817023    0.025919
 H        5.267569   -0.271944   -0.647669
 H        4.994872   -0.214284    1.108321
55
MeCN···TS
 C        3.632516    0.050094    1.150090
 C        4.308826    0.136547   -0.068038
 C        3.551188    0.276475   -1.236316
 C        2.163190    0.304699   -1.185231
 C        1.492984    0.176960    0.032779
 C        2.239922    0.079277    1.202627
 C       -0.031721    0.181532    0.095142
 O       -0.534398    0.387846    1.310457
 N       -0.619063   -1.126828   -0.547107
 C       -0.205822   -2.490226   -0.105099
 C        5.815270    0.108561   -0.133228
 C       -0.257095   -2.585583    1.420498
 C       -1.231404   -3.454650   -0.716841
 C        1.190431   -2.881445   -0.607701
 H        4.206262   -0.033938    2.070556
 H        4.060279    0.374032   -2.192850
 H        1.590628    0.434610   -2.103170
 H        1.700465    0.041815    2.145072
 H       -0.365688    0.908532   -0.679450
 H       -2.088988    0.008374    1.161610
 H       -0.498638   -1.069585   -1.561060
 H        6.251806   -0.046855    0.856808
 H        6.168050   -0.695576   -0.787465
 H        6.211804    1.048682   -0.531395
 H       -0.008068   -3.609921    1.718231
 H        0.444958   -1.892891    1.884852
 H       -1.253719   -2.348138    1.805632
 H       -1.012207   -4.484551   -0.417645
 H       -1.207324   -3.409529   -1.812233
 H       -2.248104   -3.211928   -0.387806
 H        1.349980   -3.951009   -0.431313
 H        1.282037   -2.700928   -1.685445
 H        1.983479   -2.328642   -0.101175
 N       -2.835315   -0.497423    0.564503
 C       -3.823884    0.424869   -0.042897
 C       -3.037893    1.559981   -0.698401
 C       -4.633232   -0.351896   -1.079674
 C       -4.737065    0.977152    1.052344
 H       -3.290274   -1.237244    1.101022
 H       -3.718702    2.329605   -1.073466
 H       -2.351672    2.016687    0.022573
 H       -2.443311    1.197918   -1.543877
 H       -5.359846    0.303143   -1.570197
 H       -5.182081   -1.177363   -0.611101
 H       -3.972046   -0.769645   -1.846459
 H       -4.152297    1.521488    1.800522
 H       -5.277136    0.167461    1.556902
 H       -5.476471    1.662789    0.626571
 H       -1.910145   -0.928614   -0.166028
 C        0.724620    3.274005    0.985837
 C        0.196972    3.455283   -0.366200
 N       -0.242013    3.576889   -1.429576
 H        1.805373    3.117829    0.940289
 H        0.255700    2.382224    1.427533
 H        0.509005    4.160134    1.587425
42
MeCN···TS*
 C             2.212708   -1.160284    1.299395
 C             2.905235   -1.507833    0.138589
 C             2.428291   -1.028047   -1.087357
 C             1.283147   -0.245602   -1.148949
 C             0.574384    0.061942    0.014260
 C             1.060902   -0.377244    1.241758
 C            -0.696696    0.879067   -0.054122
 O            -1.104611    1.356832    1.137627
 N            -1.873326    0.063246   -0.699468
 C            -2.290339   -1.298978   -0.220930
 C             4.145631   -2.363180    0.192098
 C            -2.449024   -1.281562    1.298480
 C            -3.651295   -1.550249   -0.881217
 C            -1.303729   -2.384023   -0.657281
 H             2.583500   -1.503392    2.262261
 H             2.973182   -1.260860   -1.999078
 H             0.946640    0.148356   -2.106393
 H             0.529304   -0.082937    2.141820
 H            -0.570824    1.659265   -0.829909
 H            -2.214244    1.774653    0.894341
 H            -1.734268    0.029188   -1.712061
 H             4.985503   -1.871435   -0.308735
 H             4.440212   -2.570275    1.224041
 H             3.983644   -3.323049   -0.309864
 H            -2.876678   -2.237855    1.616058
 H            -1.490292   -1.137510    1.797425
 H            -3.114580   -0.472976    1.610064
 H            -4.050558   -2.515232   -0.555919
 H            -3.564238   -1.571916   -1.973793
 H            -4.367369   -0.768495   -0.606719
 H            -1.747498   -3.363947   -0.452978
 H            -1.103730   -2.326610   -1.733906
 H            -0.352518   -2.319628   -0.125949
 H            -4.003991    1.653464    0.884124
 H            -2.717124    0.793528   -0.438856
 C             1.647429    3.108293    0.880724
 C             1.656866    3.124508   -0.582149
 N             1.644951    3.117978   -1.738318
 H             2.433960    2.440552    1.240873
 H             0.678310    2.734866    1.233735
 H             1.821617    4.115841    1.264730
 O            -3.271688    1.874042    0.293548
22
MeCN···B
 N            0.815476    1.343245    0.129702
 C            1.374928   -0.017210    0.000263
 C            0.844246   -0.611842   -1.303644
 C            2.908517    0.001124   -0.017625
 C            0.874467   -0.837465    1.188131
 H            1.173707    1.765407    0.987130
 H            1.236997   -1.622500   -1.451905
 H           -0.248192   -0.667696   -1.284009
 H            1.149822   -0.002581   -2.162932
 H            3.318324   -1.009765   -0.116097
 H            3.301963    0.436220    0.908660
 H            3.278647    0.598179   -0.859605
 H           -0.218726   -0.878586    1.193994
 H            1.215164   -0.399977    2.134480
 H            1.256528   -1.861694    1.135142
 H            1.174802    1.919553   -0.632279
 C           -2.526303    1.225782    0.011339
 H           -1.452339    1.451586    0.074393
 H           -2.940754    1.653564   -0.904456
 H           -3.047607    1.654241    0.870401
 C           -2.696324   -0.226055   -0.000050
 N           -2.797694   -1.377809   -0.010187
6
MeOH
 O        -0.744595    0.122596    0.000002
 H        -1.134311   -0.760909    0.000005
 C         0.659282   -0.020095    0.000002
 H         1.078049    0.988057   -0.000428
 H         1.028701   -0.543313    0.892456
 H         1.028631   -0.544032   -0.892057
23
MeOH···A
 C        2.428983    0.864857    0.314065
 C        2.411689   -0.496249    0.001254
 C        1.191049   -1.095824   -0.338732
 C        0.015308   -0.362819   -0.373160
 C        0.047523    1.002370   -0.058904
 C        1.256217    1.609828    0.283876
 C       -1.178187    1.820137   -0.078924
 O       -2.290158    1.418653   -0.355792
 C        3.679759   -1.308858    0.006032
 H        3.368162    1.340276    0.583452
 H        1.170188   -2.155827   -0.578981
 H       -0.928797   -0.837148   -0.634221
 H        1.275008    2.669333    0.530421
 H       -1.032264    2.886824    0.186276
 H        4.485182   -0.789879    0.531183
 H        3.523738   -2.279141    0.486299
 H        4.017106   -1.502086   -1.018385
 O       -3.120298   -1.291394   -0.520284
 H       -3.006051   -0.353623   -0.747849
 C       -3.183204   -1.344225    0.887170
 H       -3.304846   -2.392420    1.170358
 H       -2.264285   -0.963451    1.358469
 H       -4.034318   -0.776229    1.285519
55
MeOH···TS
 C      4.073418   -1.048899   -0.497615
 C      4.579452   -0.602983    0.726805
 C      3.678669   -0.091565    1.662449
 C      2.317252   -0.023861    1.377744
 C      1.822080   -0.449299    0.145788
 C      2.714564   -0.980390   -0.782706
 C      0.327577   -0.408272   -0.191260
 O      0.019961   -0.842465   -1.414867
 N     -0.259334    0.996720    0.060327
 C     -0.026918    2.071499   -0.954775
 C      6.051776   -0.706296    1.036230
 C     -0.295086    3.398842   -0.241136
 C      1.396002    2.063624   -1.517262
 C     -1.025252    1.901985   -2.106617
 H      4.759638   -1.457977   -1.236438
 H      4.047363    0.252168    2.626240
 H      1.638260    0.358461    2.140643
 H      2.307145   -1.327075   -1.727336
 H     -0.175803   -0.988169    0.618160
 H     -2.551573   -0.767804   -0.493070
 H      0.086389    1.331295    0.962478
 H      6.330719   -1.737272    1.281558
 H      6.659467   -0.399688    0.179436
 H      6.324491   -0.078013    1.888626
 H     -1.294375    3.404949    0.211539
 H      0.445501    3.579577    0.547310
 H     -0.239196    4.229067   -0.952220
 H      1.519025    2.917428   -2.192971
 H      1.574876    1.142034   -2.075335
 H      2.144213    2.141355   -0.722155
 H     -0.794941    2.619420   -2.901132
 H     -0.959646    0.885423   -2.498969
 H     -2.049551    2.108863   -1.772914
 N     -2.727317    0.152742    0.012613
 C     -3.408988   -0.120697    1.307051
 C     -2.477346   -1.006522    2.132687
 C     -3.661572    1.213395    2.004745
 C     -4.718166   -0.856991    1.022727
 H     -3.313913    0.740041   -0.582986
 H     -2.974316   -1.307421    3.059980
 H     -2.208145   -1.902554    1.563516
 H     -1.559183   -0.470117    2.397253
 H     -4.136775    1.052750    2.977057
 H     -4.321373    1.852845    1.406809
 H     -2.718603    1.747126    2.167624
 H     -4.512944   -1.797061    0.499820
 H     -5.383726   -0.247623    0.400485
 H     -5.241348   -1.084073    1.956811
 H     -1.619230    0.657885    0.105126
 O     -1.959898   -2.211329   -0.990818
 H     -1.027396   -1.702963   -1.224972
 C     -2.442945   -2.778088   -2.181364
 H     -3.505285   -3.026782   -2.067000
 H     -2.343562   -2.091304   -3.036060
 H     -1.907245   -3.703578   -2.432964
42
MeOH···TS*
 C             2.585843    0.868736    0.499052
 C             3.468802   -0.107859    0.032689
 C             2.996827   -1.031030   -0.904884
 C             1.681305   -0.980496   -1.348720
 C             0.799016   -0.018881   -0.854717
 C             1.265664    0.923725    0.059018
 C            -0.645070   -0.046545   -1.299145
 O            -1.353650    1.077948   -1.045702
 N            -1.409259   -1.262817   -0.687298
 C            -1.423622   -1.571793    0.785849
 C             4.902902   -0.140282    0.495742
 C            -1.755693   -0.311195    1.581698
 C            -2.546934   -2.601903    0.955297
 C            -0.101142   -2.183354    1.255372
 H             2.937994    1.601603    1.221075
 H             3.670586   -1.791333   -1.292353
 H             1.333666   -1.705298   -2.084091
 H             0.591084    1.684465    0.441875
 H            -0.673922   -0.323119   -2.369979
 H            -2.487373    0.743237   -1.291069
 H            -1.135744   -2.108671   -1.192310
 H             5.533543    0.486879   -0.144233
 H             4.997435    0.234804    1.518453
 H             5.308365   -1.155384    0.464225
 H            -1.914597   -0.591253    2.627784
 H            -0.951600    0.425266    1.546258
 H            -2.667078    0.163800    1.208506
 H            -2.647646   -2.872192    2.010320
 H            -2.334380   -3.517663    0.391212
 H            -3.503638   -2.197257    0.609110
 H            -0.233852   -2.564227    2.273254
 H             0.192340   -3.027278    0.619369
 H             0.714088   -1.457909    1.264905
 H            -4.111508    0.180524   -0.783399
 H            -2.493316   -0.932455   -0.998011
 O            -3.424479   -0.030758   -1.430073
 O            -1.275544    2.856907    1.013809
 H            -1.373499    2.170466    0.320380
 C            -0.904035    4.040226    0.345735
 H            -0.751953    4.817250    1.099586
 H             0.031943    3.921787   -0.220323
 H            -1.679916    4.384809   -0.351644
22
MeOH···B
 H          1.400686   -0.471066    0.530184
 N         -0.236488    0.128994    1.180103
 C         -1.110160    0.029033   -0.010346
 C         -1.088183   -1.429709   -0.466800
 C         -2.542380    0.470244    0.306082
 C         -0.503032    0.920620   -1.093478
 H         -0.239142    1.089868    1.522822
 H         -1.705273   -1.558345   -1.361620
 H         -0.063791   -1.737009   -0.697573
 H         -1.486358   -2.089049    0.313876
 H         -3.183185    0.395057   -0.578859
 H         -2.561174    1.511519    0.648789
 H         -2.978209   -0.156993    1.092618
 H          0.509827    0.578833   -1.325459
 H         -0.459023    1.964620   -0.759123
 H         -1.109403    0.885014   -2.003809
 H         -0.620642   -0.442849    1.932460
 O          2.178215   -0.684146   -0.034951
 C          3.047109    0.417362    0.030798
 H          2.562004    1.356797   -0.279972
 H          3.462287    0.567823    1.038439
 H          3.880962    0.230696   -0.651421
49
TS
 C        -3.610498   -0.847100    1.094828
 C        -4.330133   -0.704735   -0.093645
 C        -3.615017   -0.612496   -1.291832
 C        -2.225329   -0.644778   -1.293972
 C        -1.513461   -0.752224   -0.099454
 C        -2.218313   -0.882221    1.092799
 C         0.010937   -0.733552   -0.078923
 O         0.555068   -1.076863    1.076628
 N         0.543523    0.683677   -0.552519
 C         0.090860    1.958408    0.080699
 C        -5.838225   -0.697257   -0.091574
 C         0.162414    1.845301    1.604900
 C         1.072025    3.034569   -0.404710
 C        -1.327721    2.367926   -0.338502
 H        -4.151464   -0.937898    2.034525
 H        -4.157322   -0.516612   -2.230025
 H        -1.686278   -0.572489   -2.238653
 H        -1.644117   -1.014833    2.005052
 H         0.344514   -1.332522   -0.962268
 H         1.987397   -0.589282    0.998962
 H         0.415512    0.765246   -1.563761
 H        -6.234283   -0.082533   -0.905197
 H        -6.237451   -1.709709   -0.220914
 H        -6.231061   -0.307712    0.851804
 H        -0.140623    2.803399    2.041206
 H        -0.492541    1.056235    1.975120
 H         1.176257    1.618872    1.948623
 H         0.831535    4.002267    0.047076
 H         1.020238    3.149326   -1.494218
 H         2.103186    2.778330   -0.137275
 H        -1.508527    3.402266   -0.025314
 H        -1.444272    2.320934   -1.427775
 H        -2.092374    1.734071    0.113859
 N         2.767461    0.023979    0.507680
 C         3.813610   -0.790006   -0.144610
 C         3.096231   -1.819979   -1.018111
 C         4.695414    0.124092   -0.994060
 C         4.646147   -1.499727    0.924813
 H         3.169680    0.703655    1.153909
 H         3.816763   -2.519657   -1.452482
 H         2.368646   -2.377805   -0.418605
 H         2.561993   -1.327702   -1.838740
 H         5.465775   -0.453787   -1.514742
 H         5.198121    0.872123   -0.369653
 H         4.093374    0.651021   -1.742130
 H         4.010180   -2.150275    1.533331
 H         5.129967   -0.772633    1.587327
 H         5.429512   -2.110423    0.463937
 H         1.826592    0.502127   -0.203997
20
Me2SO···Me2SO
 O         1.006554    0.000000   -1.434158
 S         2.140686   -0.000001   -0.424933
 C         1.804913    1.350124    0.732564
 H         0.804157    1.203599    1.151238
 H         2.569689    1.351186    1.514100
 H         1.860720    2.279641    0.162071
 C         1.804912   -1.350124    0.732566
 H         2.569693   -1.351189    1.514096
 H         0.804159   -1.203597    1.151246
 H         1.860713   -2.279641    0.162071
 O        -1.006557    0.000000    1.434163
 S        -2.140684    0.000000    0.424931
 C        -1.804911    1.350124   -0.732565
 H        -0.804153    1.203610   -1.151238
 H        -2.569685    1.351181   -1.514102
 H        -1.860728    2.279640   -0.162071
 C        -1.804912   -1.350123   -0.732567
 H        -2.569695   -1.351187   -1.514095
 H        -0.804160   -1.203606   -1.151252
 H        -1.860718   -2.279638   -0.162070
12
MeCN···MeCN
 C     -4.034142    0.074720   -0.000968
 C     -2.575124   -0.023262    0.001459
 N     -1.423207   -0.101511    0.002938
 H     -4.361456    0.725966   -0.813960
 H     -4.381030    0.488094    0.948193
 H     -4.472933   -0.915424   -0.139315
 C      1.677555   -0.050154   -0.003317
 C      3.139036    0.017081   -0.000031
 N      4.293074    0.072025    0.002205
 H      1.248196    0.945833   -0.122145
 H      1.309517   -0.472390    0.933099
 H      1.324684   -0.675984   -0.824726
12
MeOH···MeOH
 O      1.272980   -0.074464    0.779857
 C      1.792654    0.146051   -0.510343
 H      0.496701   -0.647265    0.668419
 H      2.609325    0.866020   -0.416225
 H      2.195364   -0.771461   -0.962044
 H      1.041434    0.562209   -1.197201
 O     -1.227310   -0.706549   -0.172862
 C     -1.688073    0.619813    0.034716
 H     -1.977890   -1.274967   -0.386851
 H     -0.818347    1.188902    0.367522
 H     -2.080587    1.061556   -0.888983
 H     -2.458847    0.667927    0.813162
16
B
 N        -0.000001    0.152955    1.479014
 C         0.000000   -0.004543    0.016907
 C        -1.251543   -0.799120   -0.355227
 C        -0.000002    1.342361   -0.719182
 C         1.251546   -0.799117   -0.355226
 H         0.813468    0.703771    1.753861
 H        -0.813471    0.703769    1.753860
 H        -1.288980   -0.986336   -1.433187
 H        -1.259484   -1.756473    0.173167
 H        -2.157443   -0.247031   -0.077508
 H        -0.000002    1.208061   -1.806769
 H         0.887346    1.927947   -0.451313
 H        -0.887351    1.927945   -0.451312
 H         2.157444   -0.247024   -0.077509
 H         1.288982   -0.986334   -1.433185
 H         1.259490   -1.756469    0.173170
37
Cat1+···CHCl3
 S       -0.589647    0.284485   -0.669399
 C       -1.545330    1.876955    1.395367
 H       -1.947619    0.968956    1.836147
 C       -2.469173   -1.492170   -0.126529
 C        0.899658   -0.988134    1.355995
 H        1.702880   -0.270018    1.226184
 C       -1.338523   -1.806733    0.759026
 C       -0.306908    2.971140   -0.406848
 H        0.236985    2.902420   -1.344778
 C       -2.233724   -0.372119   -0.931140
 C       -0.839439    1.834515    0.194793
 C       -0.267112   -0.917261    0.614164
 C       -1.714322    3.109691    2.012118
 H       -2.257422    3.170851    2.949085
 C       -3.696203   -2.140315   -0.249622
 H       -3.918433   -3.016644    0.350991
 C       -1.217513   -2.830460    1.696365
 H       -2.022571   -3.544801    1.836300
 C       -0.489033    4.198910    0.227312
 H       -0.082335    5.099484   -0.219730
 C       -1.186910    4.264252    1.429414
 H       -1.322665    5.222588    1.919699
 C       -3.147106    0.130084   -1.842326
 H       -2.924141    1.000010   -2.451878
 C       -0.051597   -2.927181    2.452643
 H        0.043935   -3.724333    3.182244
 C        0.994259   -2.016120    2.291674
 H        1.892365   -2.105946    2.893122
 C       -4.637178   -1.650328   -1.152867
 H       -5.593894   -2.152724   -1.248688
 C       -4.372301   -0.526994   -1.938699
 H       -5.119856   -0.163292   -2.635000
 C        3.724492   -0.130203   -1.067138
 H        4.505530    0.093030   -1.788062
 Cl       4.487427   -0.694024    0.421718
 Cl       2.668809   -1.367042   -1.764025
 Cl       2.820551    1.381270   -0.779897
44
Cat1+···DMF
 S           0.210816   -0.219363   -0.665917
 C           1.457615   -1.954493    1.105678
 H           2.155632   -1.147959    1.313551
 C           2.354642    1.305394   -0.379841
 C          -0.836368    1.234440    1.521633
 H          -1.735703    0.630102    1.478137
 C           1.393255    1.757543    0.634728
 C          -0.500808   -2.785006   -0.097867
 H          -1.316992   -2.595583   -0.785394
 C           1.881050    0.222239   -1.127221
 C           0.413793   -1.781043    0.198682
 C           0.202778    1.020293    0.630951
 C           1.582676   -3.186161    1.734272
 H           2.384873   -3.346246    2.446575
 C           3.628640    1.795282   -0.659643
 H           4.028814    2.637507   -0.103812
 C           1.534910    2.776681    1.573790
 H           2.440554    3.374297    1.602006
 C          -0.354054   -4.015408    0.540542
 H          -1.054016   -4.815954    0.326757
 C           0.680496   -4.213172    1.449187
 H           0.787916   -5.173799    1.942245
 C           2.611209   -0.390585   -2.132475
 H           2.211208   -1.229047   -2.694088
 C           0.505138    3.014183    2.480550
 H           0.616741    3.802719    3.217236
 C          -0.663358    2.250593    2.461307
 H          -1.448076    2.445928    3.184210
 C           4.384568    1.190123   -1.660279
 H           5.377766    1.568393   -1.878364
 C           3.887505    0.107027   -2.388178
 H           4.494287   -0.349428   -3.162582
 H          -4.346488   -1.450974   -0.655411
 C          -3.759209   -0.520794   -0.591012
 O          -2.569032   -0.535422   -0.280457
 N          -4.477810    0.573446   -0.882273
 C          -3.874392    1.893613   -0.856019
 H          -4.017755    2.386698   -1.822433
 H          -4.337384    2.507063   -0.075895
 H          -2.808871    1.788138   -0.653716
 C          -5.888241    0.498168   -1.219437
 H          -6.215354   -0.543264   -1.209955
 H          -6.483280    1.062349   -0.494260
 H          -6.061087    0.914625   -2.216658
35
Cat1+···H2O
 S        -0.295973    0.032850   -1.102699
 C        -1.480144   -0.321585    1.386733
 H        -0.504089   -0.121213    1.820334
 C         1.991328   -0.686059    0.018533
 C         0.355274    2.642660   -0.226171
 H        -0.570786    3.007893   -0.655756
 C         1.873128    0.764014    0.219575
 C        -2.900903   -0.546368   -0.587758
 H        -3.012380   -0.492693   -1.665827
 C         0.890767   -1.230446   -0.649235
 C        -1.670496   -0.286339    0.007887
 C         0.688121    1.300006   -0.301270
 C        -2.572337   -0.619315    2.192932
 H        -2.450842   -0.648223    3.270451
 C         3.021255   -1.542097    0.402183
 H         3.895531   -1.155457    0.916430
 C         2.766861    1.627696    0.847918
 H         3.698233    1.249561    1.257239
 C        -3.981630   -0.851440    0.237259
 H        -4.950761   -1.060103   -0.203366
 C        -3.816671   -0.884872    1.619168
 H        -4.662622   -1.120925    2.256309
 C         0.765911   -2.576505   -0.950101
 H        -0.103110   -2.965278   -1.471748
 C         2.452621    2.980866    0.944050
 H         3.147578    3.655162    1.433460
 C         1.261994    3.484245    0.417368
 H         1.039025    4.542343    0.501760
 C         2.916452   -2.901047    0.117047
 H         3.716535   -3.570016    0.415789
 C         1.802236   -3.417235   -0.547498
 H         1.741876   -4.479110   -0.759342
 O        -2.161170    2.032921   -1.987547
 H        -3.014866    2.288701   -1.609774
 H        -2.127006    2.463312   -2.854117
43
Cat1+···Pyridine
 S           -0.279997    0.091214   -0.722142
 C           -0.431329    1.599363    1.608879
 H           -1.196880    0.905861    1.945890
 C           -2.834181   -0.530852   -0.392710
 C            0.234839   -2.092600    1.006539
 H            1.296929   -1.888749    0.941830
 C           -2.067085   -1.514870    0.382095
 C            1.177996    2.293674   -0.091625
 H            1.659829    2.116215   -1.048175
 C           -2.018291    0.420279   -1.010342
 C            0.196638    1.427139    0.378490
 C           -0.682775   -1.298842    0.337344
 C           -0.048356    2.679542    2.396019
 H           -0.518441    2.831925    3.361661
 C           -4.212901   -0.437266   -0.570313
 H           -4.878221   -1.162391   -0.112252
 C           -2.545182   -2.586737    1.131797
 H           -3.610769   -2.786656    1.183365
 C            1.542114    3.375168    0.707672
 H            2.304227    4.064884    0.361045
 C            0.932850    3.563675    1.945470
 H            1.222803    4.405542    2.565450
 C           -2.506907    1.455111   -1.790557
 H           -1.843706    2.177007   -2.257141
 C           -1.642521   -3.397350    1.814823
 H           -2.013127   -4.232297    2.400285
 C           -0.269806   -3.152725    1.758376
 H            0.416542   -3.794522    2.300067
 C           -4.728486    0.598615   -1.344776
 H           -5.801604    0.675453   -1.484357
 C           -3.889261    1.538692   -1.946476
 H           -4.312987    2.337796   -2.544965
 C            3.504771   -0.031072    0.272567
 C            4.863330   -0.215460    0.039713
 C            5.251380   -0.939652   -1.083883
 C            4.268093   -1.451788   -1.924217
 C            2.935262   -1.216568   -1.602946
 N            2.551007   -0.518389   -0.529426
 H            6.302435   -1.103154   -1.299751
 H            3.159117    0.535990    1.135471
 H            5.594800    0.199088    0.724433
 H            4.523672   -2.022508   -2.809916
 H            2.137145   -1.603023   -2.234312
45
Cat1+···THF
 S         -0.239132    0.165938   -0.789610
 C         -0.455727    1.735222    1.492714
 H         -1.221029    1.042020    1.831551
 C         -2.685515   -0.696681   -0.259869
 C          0.622301   -1.964545    0.862080
 H          1.649506   -1.656315    0.703620
 C         -1.769113   -1.603340    0.444393
 C          1.177374    2.404898   -0.196728
 H          1.678244    2.202101   -1.137890
 C         -2.015861    0.323545   -0.942051
 C          0.199230    1.538584    0.279587
 C         -0.420876   -1.258180    0.285746
 C         -0.103246    2.841368    2.256440
 H         -0.594246    3.014452    3.208040
 C         -4.076897   -0.731452   -0.321102
 H         -4.630542   -1.512138    0.190786
 C         -2.077904   -2.717949    1.220872
 H         -3.111302   -3.019268    1.360506
 C          1.511345    3.512509    0.580236
 H          2.269463    4.204553    0.229208
 C          0.875369    3.726157    1.799865
 H          1.141727    4.588747    2.401669
 C         -2.661447    1.303852   -1.677356
 H         -2.110423    2.081566   -2.196742
 C         -1.047382   -3.441382    1.815362
 H         -1.287695   -4.309052    2.420595
 C          0.286854   -3.069711    1.643251
 H          1.074178   -3.645987    2.116973
 C         -4.749100    0.247387   -1.048417
 H         -5.832556    0.223575   -1.097677
 C         -4.053780    1.257148   -1.717285
 H         -4.597816    2.009936   -2.277128
 C          3.686647    0.139905    0.066827
 O          2.563236   -0.211067   -0.759211
 C          2.957484   -1.184515   -1.738787
 C          4.288815   -1.740340   -1.246717
 C          4.905751   -0.502676   -0.590947
 H          3.746743    1.230074    0.132360
 H          3.517492   -0.256738    1.076907
 H          2.164693   -1.936929   -1.811502
 H          3.064393   -0.691298   -2.712547
 H          4.122641   -2.525453   -0.500600
 H          4.895869   -2.155660   -2.053215
 H          5.693377   -0.735851    0.127996
 H          5.321567    0.162364   -1.354151
37
Cat2+···CHCl3
 Se      -0.370981    0.221079   -0.756563
 C       -1.082276    1.672112    1.641915
 H       -1.296054    0.705885    2.088574
 C       -2.523417   -1.376860   -0.129713
 C        0.938230   -1.443067    1.282699
 H        1.853078   -0.874595    1.158640
 C       -1.407872   -1.866586    0.697427
 C       -0.329193    2.994341   -0.266323
 H        0.042713    3.037634   -1.286500
 C       -2.204529   -0.289509   -0.947022
 C       -0.607412    1.772708    0.339163
 C       -0.206264   -1.157617    0.557507
 C       -1.269388    2.846908    2.362216
 H       -1.633484    2.796049    3.382853
 C       -3.828814   -1.863707   -0.173538
 H       -4.119563   -2.712310    0.437493
 C       -1.437812   -2.924556    1.604206
 H       -2.346879   -3.501925    1.739760
 C       -0.525025    4.160546    0.469721
 H       -0.310903    5.123350    0.018271
 C       -0.991725    4.083512    1.778996
 H       -1.139914    4.993296    2.351404
 C       -3.113053    0.343376   -1.774961
 H       -2.829634    1.191290   -2.390714
 C       -0.296289   -3.237165    2.337801
 H       -0.325134   -4.064267    3.039304
 C        0.880025   -2.503692    2.185110
 H        1.758961   -2.757208    2.767550
 C       -4.762354   -1.249568   -1.004824
 H       -5.777564   -1.630578   -1.036648
 C       -4.414616   -0.154482   -1.797007
 H       -5.157294    0.311644   -2.435284
 C        3.696501    0.030495   -0.974616
 H        4.376440    0.496845   -1.681341
 Cl       4.644101   -0.741168    0.293814
 Cl       2.712337   -1.150200   -1.857935
 Cl       2.668874    1.323431   -0.292513
44
Cat2+···DMF
 C           -1.134098    1.860303    1.307383
 H           -1.705055    0.985225    1.604607
 C           -2.325059   -1.271824   -0.277610
 C            0.925581   -1.359124    1.563572
 H            1.851448   -0.798040    1.519006
 C           -1.334481   -1.763545    0.695471
 C            0.504148    2.900041   -0.171043
 H            1.210282    2.807708   -0.988935
 C           -1.865248   -0.232702   -1.092075
 C           -0.235412    1.801945    0.248125
 C           -0.100428   -1.099585    0.670886
 C           -1.279003    3.067765    1.979672
 H           -1.968740    3.138311    2.814002
 C           -3.639694   -1.704584   -0.444105
 H           -4.032928   -2.514318    0.162466
 C           -1.522151   -2.756691    1.656113
 H           -2.462878   -3.295638    1.709067
 C            0.344591    4.103338    0.512027
 H            0.916876    4.973295    0.208375
 C           -0.541784    4.184035    1.582140
 H           -0.661204    5.123437    2.111944
 C           -2.657190    0.408273   -2.028427
 H           -2.271694    1.220052   -2.637788
 C           -0.499857   -3.047862    2.554903
 H           -0.651288   -3.820445    3.301342
 C            0.708552   -2.351948    2.517991
 H            1.485888   -2.577904    3.240093
 C           -4.451341   -1.081631   -1.388336
 H           -5.474995   -1.418248   -1.514340
 C           -3.971571   -0.031052   -2.172213
 H           -4.622817    0.446655   -2.896142
 H            4.541292    1.134005    0.026373
 C            3.746909    0.425440   -0.255129
 O            2.564816    0.668216   -0.009562
 N            4.211641   -0.674911   -0.864129
 C            3.312113   -1.718195   -1.325161
 H            3.547184   -1.972898   -2.362652
 H            3.413213   -2.617736   -0.708352
 H            2.287746   -1.353722   -1.267962
 C            5.634077   -0.899112   -1.061232
 H            6.198774   -0.049325   -0.673290
 H            5.951733   -1.804328   -0.534266
 H            5.854548   -1.014858   -2.126722
 Se          -0.032921    0.181992   -0.744092
35
Cat2+···H2O
 Se        -0.308810    0.092663   -1.178468
 C         -1.417373   -0.073861    1.477820
 H         -0.440021    0.237990    1.833633
 C          1.945952   -0.809023    0.120318
 C          0.630023    2.680519   -0.163730
 H         -0.241725    3.141184   -0.613691
 C          1.934853    0.652282    0.305141
 C         -2.912565   -0.609645   -0.371323
 H         -3.080563   -0.692654   -1.441152
 C          0.863502   -1.304025   -0.611347
 C         -1.676705   -0.201749    0.118431
 C          0.831921    1.314097   -0.254197
 C         -2.445608   -0.354055    2.371614
 H         -2.269653   -0.256137    3.437684
 C          2.885352   -1.723336    0.594987
 H          3.745769   -1.384591    1.163525
 C          2.875088    1.420712    0.988912
 H          3.744497    0.949677    1.436516
 C         -3.929995   -0.892625    0.537227
 H         -4.900909   -1.213879    0.175377
 C         -3.695058   -0.761728    1.903506
 H         -4.489085   -0.978760    2.610464
 C          0.661915   -2.647077   -0.872580
 H         -0.196703   -2.992675   -1.440347
 C          2.694384    2.797437    1.095891
 H          3.431134    3.389977    1.628131
 C          1.583761    3.423723    0.530403
 H          1.459514    4.496978    0.626551
 C          2.709689   -3.081225    0.338997
 H          3.441643   -3.790574    0.710301
 C          1.609487   -3.544739   -0.384016
 H          1.489547   -4.606751   -0.568530
 O         -2.110902    2.223525   -1.560803
 H         -2.881834    2.339442   -0.986944
 H         -2.316613    2.707959   -2.373501
43
Cat2+···Pyridine
 Se        -0.179430    0.066795   -0.904136
 C         -0.088484    1.234129    1.735938
 H         -0.647222    0.367809    2.076415
 C         -2.805446   -0.471270   -0.231693
 C          0.285973   -2.363140    0.695671
 H          1.349356   -2.257673    0.520727
 C         -2.004263   -1.547162    0.375534
 C          0.997876    2.466951   -0.063174
 H          1.292610    2.525945   -1.107227
 C         -2.055077    0.464961   -0.945255
 C          0.287222    1.368520    0.405930
 C         -0.617812   -1.448358    0.179974
 C          0.276532    2.242137    2.624658
 H         -0.000502    2.158894    3.670399
 C         -4.187211   -0.297765   -0.166843
 H         -4.807749   -1.007006    0.371945
 C         -2.484897   -2.616064    1.129667
 H         -3.550893   -2.725711    1.302018
 C          1.349023    3.469588    0.836180
 H          1.906123    4.333688    0.489868
 C          0.990078    3.353527    2.177122
 H          1.268480    4.132765    2.879070
 C         -2.609137    1.570437   -1.565049
 H         -1.996967    2.286490   -2.105418
 C         -1.593888   -3.545218    1.659480
 H         -1.974600   -4.376568    2.243648
 C         -0.221427   -3.422111    1.446921
 H          0.461098   -4.153935    1.865080
 C         -4.768234    0.802112   -0.792981
 H         -5.843364    0.937488   -0.740490
 C         -3.991008    1.731786   -1.485101
 H         -4.462571    2.583766   -1.962660
 C          3.318542    0.008001    0.443052
 C          4.699094   -0.123766    0.346052
 C          5.230421   -0.747937   -0.779117
 C          4.364270   -1.216895   -1.762297
 C          2.998539   -1.039156   -1.574827
 N          2.480760   -0.443792   -0.496442
 H          6.303814   -0.866517   -0.888379
 H          2.857534    0.495405    1.300524
 H          5.339637    0.256132    1.134033
 H          4.734344   -1.706717   -2.655975
 H          2.282060   -1.388573   -2.316901
45
Cat2+···THF
 Se       0.160480   -0.109211   -0.977510
 C       -0.350326   -0.848773    1.769044
 H        0.161746    0.064064    2.056308
 C        2.760786    0.249816   -0.132958
 C       -0.170468    2.548233    0.228038
 H       -1.213196    2.522801   -0.066890
 C        2.033863    1.464045    0.273358
 C       -1.158860   -2.358268    0.036688
 H       -1.267120   -2.598391   -1.017855
 C        1.981551   -0.683210   -0.821162
 C       -0.509489   -1.195041    0.434039
 C        0.669139    1.482394   -0.052060
 C       -0.875532   -1.703642    2.734161
 H       -0.767943   -1.453115    3.784377
 C        4.104962   -0.049593    0.082368
 H        4.747848    0.650175    0.607145
 C        2.559045    2.571332    0.936665
 H        3.609844    2.597809    1.207228
 C       -1.671997   -3.206809    1.014867
 H       -2.181350   -4.119218    0.723149
 C       -1.533057   -2.875313    2.360284
 H       -1.938023   -3.533183    3.122051
 C        2.466725   -1.894758   -1.277763
 H        1.832756   -2.601203   -1.805110
 C        1.731946    3.648555    1.244642
 H        2.148712    4.508941    1.757827
 C        0.382112    3.641705    0.893870
 H       -0.243987    4.494426    1.133105
 C        4.619317   -1.260178   -0.375773
 H        5.665539   -1.491239   -0.205767
 C        3.812480   -2.177734   -1.049348
 H        4.231215   -3.115262   -1.398611
 C       -3.277128    0.518724    0.526973
 O       -2.412523    0.750086   -0.588598
 C       -3.109835    0.247046   -1.726497
 C       -4.558879    0.699434   -1.529603
 C       -4.695167    0.810589    0.009179
 H       -3.176790   -0.527670    0.850358
 H       -2.947587    1.171228    1.339010
 H       -2.628899    0.648550   -2.621367
 H       -3.037143   -0.852349   -1.738845
 H       -4.716435    1.671635   -2.000745
 H       -5.267082   -0.005763   -1.967830
 H       -5.020703    1.811682    0.297577
 H       -5.414677    0.097231    0.414961
26
Cat3+···CHCl3
 I          -0.475513   -1.128367   -0.106984
 C          -2.855762    0.603517    0.034847
 C           0.731546    1.756932   -0.156958
 H           1.709619    1.295479   -0.223264
 C          -1.726293    1.538785   -0.017754
 C          -2.587939   -0.764847    0.009914
 C          -0.433013    1.023380   -0.096161
 C          -4.207825    0.959213    0.107890
 H          -4.485265    2.008101    0.129002
 C          -1.818977    2.935605    0.003489
 H          -2.795120    3.405389    0.066688
 C          -3.531260   -1.771308    0.052490
 H          -3.265062   -2.822064    0.031416
 C          -0.675739    3.722977   -0.052667
 H          -0.772799    4.802898   -0.033415
 C           0.589981    3.144183   -0.133033
 H           1.478785    3.764333   -0.176546
 C          -5.194680   -0.016928    0.152019
 H          -6.235802    0.281523    0.207451
 C          -4.865092   -1.371627    0.125871
 H          -5.642659   -2.127084    0.162642
 C           3.893882   -0.654377    0.131993
 H           4.721434   -1.353087    0.217112
 Cl          4.540691    0.980019    0.020621
 Cl          2.867459   -0.844920    1.569232
 Cl          2.978677   -1.081278   -1.335886
33
Cat3+···DMF
 I           -0.060001   -0.963316   -0.142878
 C           -2.723692    0.272621    0.075619
 C            0.581808    2.093392   -0.031286
 H            1.623073    1.806315   -0.114992
 C           -1.790263    1.406903    0.078970
 C           -2.184632   -1.010786   -0.026539
 C           -0.422669    1.149733   -0.011715
 C           -4.116500    0.368092    0.165556
 H           -4.587353    1.342075    0.249167
 C           -2.147648    2.758224    0.162216
 H           -3.195607    3.030326    0.234304
 C           -2.936308   -2.171673   -0.044976
 H           -2.478892   -3.151712   -0.128176
 C           -1.175603    3.749846    0.150216
 H           -1.476338    4.789997    0.213691
 C            0.177003    3.425446    0.054049
 H            0.927852    4.208380    0.041565
 C           -4.901683   -0.777328    0.150563
 H           -5.980033   -0.685571    0.221770
 C           -4.320390   -2.040687    0.045680
 H           -4.941300   -2.929869    0.034315
 H            3.399550   -1.418416    1.179896
 C            3.525734   -0.680098    0.372630
 O            2.552752   -0.211736   -0.233719
 N            4.797583   -0.367109    0.132395
 C            5.890211   -0.941742    0.901251
 H            6.573042   -1.478331    0.236099
 H            6.444054   -0.150682    1.415218
 H            5.496578   -1.638675    1.643323
 C            5.151770    0.586120   -0.908879
 H            4.251979    0.859590   -1.457204
 H            5.601642    1.478152   -0.462133
 H            5.873864    0.129466   -1.591461
24
Cat3+···H2O
 I          -0.550995   -1.331471   -0.000128
 C           1.477757    0.802175    0.000114
 C          -2.266595    1.287113   -0.000286
 H          -3.135120    0.639414   -0.000518
 C           0.195199    1.516773    0.000092
 C           1.450264   -0.592920   -0.000097
 C          -0.986397    0.776519   -0.000073
 C           2.741900    1.401773    0.000275
 H           2.825177    2.483655    0.000462
 C           0.035671    2.907917    0.000150
 H           0.913287    3.545835    0.000272
 C           2.569517   -1.403661   -0.000164
 H           2.500213   -2.485824   -0.000339
 C          -1.231460    3.476323   -0.000010
 H          -1.330227    4.556317    0.000021
 C          -2.374745    2.677915   -0.000250
 H          -3.360308    3.131194   -0.000443
 C           3.891143    0.621848    0.000225
 H           4.862436    1.104496    0.000371
 C           3.810947   -0.770261   -0.000006
 H           4.713750   -1.371258   -0.000058
 O          -3.365191   -1.665161    0.000689
 H          -3.871655   -1.962145    0.771255
 H          -3.872485   -1.961518   -0.769575
32
Cat3+···Pyridine
 I        -0.002426   -0.967472    0.000205
 C        -2.675115    0.290554   -0.000150
 C         0.638101    2.098911   -0.000524
 H         1.684670    1.820088   -0.000153
 C        -1.734818    1.420084   -0.000583
 C        -2.136938   -0.996319    0.000349
 C        -0.365605    1.154032   -0.000360
 C        -4.069953    0.396984   -0.000109
 H        -4.539551    1.375262   -0.000484
 C        -2.090318    2.774733   -0.001154
 H        -3.139645    3.050946   -0.001384
 C        -2.894897   -2.153441    0.000902
 H        -2.439991   -3.138519    0.001322
 C        -1.116780    3.764710   -0.001442
 H        -1.417128    4.806879   -0.001924
 C         0.237680    3.434844   -0.001105
 H         0.992471    4.214015   -0.001287
 C        -4.860044   -0.745342    0.000424
 H        -5.940084   -0.646642    0.000453
 C        -4.281192   -2.014087    0.000933
 H        -4.906098   -2.900599    0.001346
 C         3.374444   -0.353805   -1.150749
 C         4.762604   -0.314480   -1.198791
 C         5.468250   -0.291702    0.000604
 C         4.761689   -0.307101    1.199588
 C         3.373578   -0.346706    1.150708
 N         2.689410   -0.370178   -0.000229
 H         6.553100   -0.261959    0.000922
 H         2.784087   -0.372096   -2.063972
 H         5.272978   -0.302632   -2.155210
 H         5.271301   -0.289249    2.156324
 H         2.782503   -0.359472    2.063561
34
Cat3+···THF
 I           0.060065   -0.997558   -0.032410
 C          -2.563893    0.339345    0.011556
 C           0.806300    2.042021    0.001625
 H           1.840114    1.716440   -0.008989
 C          -1.590125    1.439387    0.015508
 C          -2.069726   -0.965416   -0.013303
 C          -0.229902    1.132542    0.000347
 C          -3.955238    0.485366    0.032383
 H          -4.393927    1.477619    0.053718
 C          -1.902503    2.804374    0.033211
 H          -2.942335    3.114299    0.044873
 C          -2.858545   -2.100886   -0.018781
 H          -2.433254   -3.098532   -0.038424
 C          -0.897032    3.762058    0.034929
 H          -1.163695    4.813240    0.048152
 C           0.446605    3.389712    0.019661
 H           1.224727    4.145657    0.021556
 C          -4.779311   -0.632698    0.027885
 H          -5.855702   -0.501388    0.045230
 C          -4.239746   -1.918422    0.002186
 H          -4.890741   -2.785875   -0.000936
 C           3.563149   -0.366569   -1.173932
 O           2.715296   -0.365830   -0.006118
 C           3.517934   -0.412787    1.194319
 C           4.944362   -0.676034    0.721746
 C           4.949685   -0.008533   -0.655996
 H           3.546699   -1.366611   -1.623384
 H           3.153909    0.352597   -1.889004
 H           3.428800    0.554296    1.703333
 H           3.120613   -1.194339    1.847802
 H           5.689041   -0.265545    1.405795
 H           5.121561   -1.751421    0.623476
 H           5.051417    1.077182   -0.556811
 H           5.744838   -0.371173   -1.309796
5
CHCl3
 C             0.000176    0.000443    0.456011
 H            -0.000346    0.001644    1.541575
 Cl           -1.486000    0.799281   -0.083921
 Cl            1.436149    0.885464   -0.083926
 Cl            0.049808   -1.684997   -0.083780
22
CHCl3···A
 C       -3.330746    0.501538    0.759766
 C       -3.253794   -0.693449    0.041805
 C       -2.219251   -0.855854   -0.890741
 C       -1.284826    0.144921   -1.096145
 C       -1.367267    1.335621   -0.365972
 C       -2.396958    1.512004    0.556494
 C       -0.354111    2.393251   -0.544097
 O        0.654877    2.269780   -1.207070
 C       -4.257466   -1.796700    0.251469
 H       -4.127655    0.637972    1.485411
 H       -2.152533   -1.782213   -1.455897
 H       -0.488879    0.023830   -1.825769
 H       -2.459718    2.438475    1.123053
 H       -0.560503    3.344516   -0.013419
 H       -4.999040   -1.524695    1.006113
 H       -4.786522   -2.024081   -0.679721
 H       -3.761001   -2.716506    0.577174
 C        2.053412   -0.250733   -0.017792
 H        1.650391    0.454075   -0.742542
 Cl       3.818211   -0.111715   -0.034749
 Cl       1.544637   -1.888345   -0.475726
 Cl       1.396709    0.191049    1.570089
21
CHCl3···B
 N            1.500981    0.540235   -1.072393
 C            2.498798   -0.015805   -0.136996
 C            2.387425   -1.538236   -0.205653
 C            3.922373    0.425677   -0.496126
 C            2.136646    0.475752    1.263962
 H            1.547442    1.559399   -1.048800
 H            3.093912   -2.008573    0.485159
 H            1.375170   -1.860858    0.058786
 H            2.611859   -1.900018   -1.216156
 H            4.655560    0.007845    0.201909
 H            4.008705    1.517844   -0.462412
 H            4.189062    0.092456   -1.505832
 H            1.127844    0.152787    1.540549
 H            2.171387    1.570466    1.314479
 H            2.840745    0.081333    2.003159
 H            1.742556    0.268306   -2.025662
 C           -1.398832   -0.003728   -0.095959
 H           -0.394769   -0.012913   -0.536265
 Cl          -1.646390    1.629354    0.554408
 Cl          -2.583912   -0.372603   -1.361019
 Cl          -1.461157   -1.216262    1.202050
12
DMF
 H            0.755034   -1.750599   -0.000160
 C            0.861803   -0.649253   -0.000040
 O            1.942326   -0.097491    0.000070
 N           -0.345230   -0.021674   -0.000130
 C           -0.411544    1.424046   -0.000004
 H           -0.940736    1.783569   -0.890283
 H           -0.941184    1.783386    0.890089
 H            0.608148    1.808548    0.000334
 C           -1.590995   -0.750507    0.000067
 H           -1.388261   -1.824322   -0.001018
 H           -2.184794   -0.508104    0.889570
 H           -2.185794   -0.506549   -0.888322
29
DMF···A
 C             3.520578   -1.292944    0.035268
 C             4.375131   -0.190222    0.072433
 C             3.818682    1.096766    0.032247
 C             2.447680    1.275983   -0.041132
 C             1.600418    0.163547   -0.077056
 C             2.141658   -1.119722   -0.039068
 C             0.133184    0.345004   -0.152286
 O            -0.402663    1.435604   -0.179853
 C             5.868916   -0.365293    0.160013
 H             3.940458   -2.294819    0.065017
 H             4.478706    1.960534    0.058759
 H             2.004630    2.266964   -0.073202
 H             1.479936   -1.982528   -0.067476
 H            -0.474109   -0.579591   -0.180502
 H             6.373900    0.159915   -0.656921
 H             6.255465    0.044872    1.099010
 H             6.150290   -1.420018    0.111552
 H            -2.601221    0.712169   -0.131624
 C            -3.189618   -0.220263   -0.099282
 O            -2.670177   -1.320363   -0.198883
 N            -4.520591   -0.004298    0.061564
 C            -5.441325   -1.118005    0.131126
 H            -5.958512   -1.129523    1.097938
 H            -6.191838   -1.043790   -0.664439
 H            -4.869523   -2.038047    0.011435
 C            -5.065416    1.327190    0.188529
 H            -4.260225    2.061178    0.108296
 H            -5.799315    1.523712   -0.602169
 H            -5.561105    1.454884    1.158501
28
DMF···B
 N           1.499094    1.284882    0.001486
 C           2.342400    0.071615   -0.000084
 C           1.992389   -0.737405   -1.249177
 C           3.835099    0.424901   -0.000771
 C           1.993887   -0.739390    1.248146
 H           1.744443    1.850530    0.814835
 H           2.623669   -1.629726   -1.311587
 H           0.947252   -1.059313   -1.216204
 H           2.158655   -0.144924   -2.157511
 H           4.458180   -0.475930   -0.001887
 H           4.094784    1.013455    0.887396
 H           4.093624    1.014886   -0.888327
 H           0.948643   -1.061048    1.215893
 H           2.161298   -0.148363    2.157210
 H           2.625133   -1.631885    1.308415
 H           1.741947    1.850949   -0.812321
 H          -0.613714    0.372186    0.000939
 C          -1.439627   -0.361699    0.000506
 O          -1.241475   -1.566530    0.000811
 N          -2.669254    0.219449   -0.000741
 C          -3.867839   -0.589213   -0.000747
 H          -4.472837   -0.380635    0.889723
 H          -4.473883   -0.378784   -0.890032
 H          -3.566238   -1.636566   -0.001941
 C          -2.819822    1.655111    0.000614
 H          -1.830902    2.121106   -0.000072
 H          -3.368931    1.991852   -0.887438
 H          -3.367117    1.990601    0.890291
20
H2O···A
 C            2.016235   -1.026772   -0.024793
 C            2.144935    0.364087   -0.009703
 C            0.984193    1.149768    0.005067
 C           -0.275516    0.571525    0.010618
 C           -0.389356   -0.824468   -0.000372
 C            0.759102   -1.617950   -0.019549
 C           -1.707769   -1.482513    0.003818
 O           -2.780628   -0.914799    0.031502
 C            3.503448    1.013614    0.014712
 H            2.908590   -1.646502   -0.041023
 H            1.077839    2.232754    0.012053
 H           -1.171660    1.188609    0.021470
 H            0.664131   -2.701709   -0.032280
 H           -1.676759   -2.590618   -0.021805
 H            4.278837    0.330011   -0.339964
 H            3.522922    1.911704   -0.608895
 H            3.766307    1.316832    1.034343
 O           -3.308950    1.925251    0.064188
 H           -3.282016    0.961035    0.187803
 H           -3.583191    2.030510   -0.856001
19
H2O···B
 H           -1.941327    0.015116    0.570804
 N           -0.165506   -0.066331    1.233706
 C            0.632706   -0.002515   -0.011201
 C            0.245758    1.287174   -0.734814
 C            2.136009   -0.018999    0.283066
 C            0.241112   -1.212590   -0.859426
 H            0.107213   -0.892321    1.767007
 H            0.792372    1.371053   -1.679408
 H           -0.827969    1.295459   -0.943115
 H            0.494753    2.163859   -0.124560
 H            2.719309    0.024876   -0.642846
 H            2.418862   -0.934245    0.816582
 H            2.420284    0.839979    0.902046
 H           -0.834051   -1.185738   -1.057246
 H            0.486322   -2.147967   -0.341163
 H            0.780421   -1.204881   -1.811652
 H            0.060414    0.737170    1.820401
 O           -2.728264    0.097698   -0.013102
 H           -3.225460   -0.718044    0.126272
11
Pyridine
 C         1.139808   -0.717729    0.000002
 C         1.193935    0.673891   -0.000001
 C        -0.003145    1.381868   -0.000001
 C        -1.196981    0.668784    0.000001
 C        -1.136495   -0.722940   -0.000005
 N         0.003186   -1.416522    0.000001
 H        -0.005426    2.467801    0.000001
 H         2.057190   -1.302357    0.000000
 H         2.151530    1.183923    0.000000
 H        -2.156777    1.174548    0.000006
 H        -2.051548   -1.311506    0.000008
28
Pyridine···A
 C            -3.973941    0.004406   -0.000692
 C            -3.260329    1.204537   -0.000131
 C            -1.859201    1.156175    0.000664
 C            -1.183873   -0.053153    0.000819
 C            -1.911284   -1.248901    0.000230
 C            -3.305259   -1.214921   -0.000490
 C            -1.217396   -2.552645    0.000372
 O            -0.015488   -2.700838    0.000754
 C            -3.971629    2.532420   -0.000644
 H            -5.060343    0.028323   -0.001250
 H            -1.291166    2.083444    0.001141
 H            -0.097086   -0.069293    0.001434
 H            -3.867228   -2.146711   -0.000901
 H            -1.888166   -3.437901    0.000151
 H            -5.056796    2.404539    0.001949
 H            -3.696463    3.122786    0.879406
 H            -3.700423    3.119893   -0.883884
 C             2.641391   -0.589286   -0.000274
 C             4.006159   -0.872194   -0.001164
 C             4.906548    0.186895   -0.000994
 C             4.406862    1.485232    0.000084
 C             3.026225    1.661498    0.000943
 N             2.151171    0.654312    0.000785
 H             5.977346    0.005451   -0.001681
 H             1.905316   -1.391599   -0.000412
 H             4.346402   -1.902227   -0.001963
 H             5.067188    2.345940    0.000259
 H             2.601484    2.663491    0.001888
27
Pyridine···B
 N            1.641479    0.270186   -1.092581
 C            2.523280    0.006332    0.053585
 C            1.748211    0.377222    1.318524
 C            2.953773   -1.465272    0.126663
 C            3.752591    0.902865   -0.088077
 H            2.136400    0.036923   -1.953657
 H            2.356920    0.209380    2.213520
 H            1.455080    1.431344    1.284829
 H            0.838852   -0.228986    1.399432
 H            3.609475   -1.653535    0.984725
 H            3.495095   -1.753710   -0.782231
 H            2.074617   -2.113312    0.219988
 H            3.446663    1.950773   -0.158487
 H            4.315616    0.649311   -0.994625
 H            4.425167    0.786367    0.768288
 H            0.837102   -0.359980   -1.040871
 C           -1.452813    0.766192   -0.360719
 C           -2.666856    1.369278   -0.041001
 C           -3.755457    0.557195    0.256929
 C           -3.587081   -0.823218    0.223586
 C           -2.333202   -1.328322   -0.107411
 N           -1.281053   -0.559435   -0.395664
 H           -4.718224    0.991127    0.510566
 H           -0.569808    1.355316   -0.602893
 H           -2.750364    2.450722   -0.028101
 H           -4.405944   -1.498246    0.448530
 H           -2.164311   -2.402379   -0.143774
13
THF
 C         -1.157674   -0.428216   -0.137050
 O          0.000276   -1.243037    0.000181
 C          1.157928   -0.427704    0.136821
 C          0.726927    0.990886   -0.236686
 C         -0.727457    0.990492    0.236786
 H         -1.511971   -0.467856   -1.176981
 H         -1.946136   -0.825157    0.510003
 H          1.512778   -0.467325    1.176553
 H          1.946271   -0.824186   -0.510679
 H          1.343125    1.760457    0.234107
 H          0.770341    1.128223   -1.322470
 H         -0.770921    1.127531    1.322609
 H         -1.344044    1.759859   -0.233829
30
THF···A
 C           -2.297960   -1.258648    0.363905
 C           -3.415785   -0.548534   -0.079001
 C           -3.292258    0.827710   -0.317723
 C           -2.083718    1.476814   -0.123295
 C           -0.973728    0.754721    0.324976
 C           -1.081197   -0.615197    0.567603
 C            0.326043    1.428186    0.540033
 O            0.550360    2.588658    0.271961
 C           -4.729053   -1.245543   -0.323360
 H           -2.384453   -2.325802    0.550854
 H           -4.160679    1.386684   -0.657952
 H           -1.973975    2.541903   -0.305177
 H           -0.203171   -1.167804    0.898994
 H            1.114923    0.775184    0.963490
 H           -4.771146   -2.208472    0.191689
 H           -5.570060   -0.635427    0.018737
 H           -4.874977   -1.432652   -1.393182
 C            3.424717   -0.844566    0.966219
 O            2.207996   -1.251606    0.337945
 C            2.201334   -0.830488   -1.024356
 C            3.242789    0.280744   -1.117275
 C            4.297227   -0.229771   -0.131560
 H            3.189717   -0.105398    1.744018
 H            3.885663   -1.714125    1.445216
 H            2.468260   -1.676969   -1.672961
 H            1.185592   -0.508453   -1.277772
 H            3.625606    0.418742   -2.130990
 H            2.819920    1.231081   -0.772663
 H            4.913778   -1.000628   -0.605944
 H            4.957688    0.553159    0.247387
29
THF···B
 N           1.500965    0.998546    0.881594
 C           2.028775    0.007233   -0.073397
 C           1.194246    0.113476   -1.349566
 C           3.511192    0.248396   -0.386067
 C           1.838438   -1.376802    0.546642
 H           2.042855    0.945803    1.744707
 H           1.559837   -0.584861   -2.109672
 H           0.151272   -0.126495   -1.122767
 H           1.246912    1.126567   -1.768506
 H           3.898386   -0.494795   -1.091613
 H           4.113019    0.191002    0.528772
 H           3.657475    1.241278   -0.828189
 H           0.775527   -1.568299    0.720687
 H           2.377931   -1.453653    1.498740
 H           2.227713   -2.152099   -0.121506
 H           1.665355    1.934515    0.509358
 C          -2.654457   -0.872725   -0.616315
 O          -1.615083   -1.088703    0.318649
 C          -1.696899   -0.008847    1.236440
 C          -1.990625    1.230137    0.378241
 C          -2.658361    0.642580   -0.888187
 H          -2.446410   -1.483237   -1.498075
 H          -3.617011   -1.191403   -0.185586
 H          -2.510347   -0.196481    1.955360
 H          -0.741506    0.060878    1.759027
 H          -2.630686    1.947229    0.898285
 H          -1.047757    1.725190    0.132273
 H          -3.670863    1.021702   -1.047645
 H          -2.071646    0.876272   -1.780744
10
CHCl3···CH3Cl
 C           2.052716   -0.208502    0.158904
 H           1.520531   -0.718849    0.955456
 Cl          3.729179   -0.772842    0.165792
 Cl          1.951433    1.528691    0.459968
 Cl          1.252028   -0.637693   -1.370100
 C          -2.054100   -0.208541   -0.160559
 H          -1.525429   -0.716291   -0.961107
 Cl         -3.732333   -0.767523   -0.167192
 Cl         -1.947665    1.529974   -0.452089
 Cl         -1.251866   -0.648995    1.364538
24
DMF···DMF
 H             -0.968500   -1.321999   -1.639525
 C             -0.962883   -1.276048   -0.533259
 O             -0.342501   -2.081620    0.142400
 N             -1.706243   -0.251029   -0.063988
 C             -2.330165    0.714524   -0.944188
 H             -3.406687    0.769776   -0.746900
 H             -1.880470    1.701572   -0.791355
 H             -2.183257    0.409735   -1.984004
 C             -1.774457    0.020002    1.358714
 H             -1.282230   -0.797133    1.886452
 H             -1.268853    0.968166    1.573626
 H             -2.821297    0.083115    1.675869
 H              0.975623    1.329634   -1.635625
 C              0.965056    1.278434   -0.529598
 O              0.342157    2.081058    0.147232
 N              1.706454    0.251231   -0.061875
 C              2.332160   -0.711627   -0.943755
 H              3.407659   -0.770058   -0.741896
 H              1.879939   -1.698542   -0.797317
 H              2.190602   -0.401660   -1.982775
 C              1.770474   -0.024822    1.360071
 H              1.277913    0.791144    1.889296
 H              1.263270   -0.973138    1.570631
 H              2.816452   -0.090309    1.679591
6
H2O···H2O
 O          -1.361317   -0.120700   -0.034456
 H          -0.689493   -0.005674    0.655818
 H          -1.848882    0.713116   -0.041672
 O           1.361421    0.120717    0.034404
 H           0.688655    0.005592   -0.654950
 H           1.848882   -0.713165    0.041220
22
Pyridine···Pyridine
 C        2.428252   -0.560684   -0.709663
 C        2.361783    0.825809   -0.591719
 C        1.657385    1.365353    0.479419
 C        1.055857    0.496993    1.383712
 C        1.184733   -0.872821    1.170556
 N        1.853749   -1.407546    0.146622
 H        1.567435    2.440615    0.602201
 H        2.971022   -1.015711   -1.536219
 H        2.848816    1.461102   -1.324309
 H        0.485790    0.868606    2.228590
 H        0.717366   -1.578606    1.854606
 C       -2.434429    0.559547    0.706020
 C       -2.365636   -0.826847    0.588400
 C       -1.652942   -1.365152   -0.477815
 C       -1.048387   -0.495875   -1.379150
 C       -1.182903    0.873804   -1.168607
 N       -1.857964    1.407304   -0.148007
 H       -1.559158   -2.440250   -0.599195
 H       -2.981738    1.013859    1.529925
 H       -2.855355   -1.462869    1.318568
 H       -0.470256   -0.866390   -2.218947
 H       -0.716706    1.580570   -1.852441
26
THF···THF
 C           1.830356    1.157292   -0.386863
 O           1.175647   -0.006828   -0.881367
 C           1.825359   -1.178041   -0.392252
 C           2.820862   -0.704508    0.667439
 C           3.183251    0.685737    0.141323
 H           1.904176    1.885777   -1.199478
 H           1.230486    1.600712    0.422907
 H           1.067760   -1.862319    0.006062
 H           2.338593   -1.676635   -1.225103
 H           2.328478   -0.620343    1.642981
 H           3.677563   -1.374144    0.771574
 H           3.596229    1.350142    0.903707
 H           3.904854    0.605275   -0.678504
 C          -1.746704    1.145361    0.347394
 O          -3.017000    0.853297   -0.219261
 C          -3.138221   -0.551732   -0.419013
 C          -1.807459   -1.174229    0.021131
 C          -1.301811   -0.142614    1.030897
 H          -1.031234    1.416338   -0.443142
 H          -1.865369    1.993359    1.028694
 H          -3.974243   -0.920214    0.190015
 H          -3.367568   -0.751911   -1.471501
 H          -1.928523   -2.178881    0.434359
 H          -1.110489   -1.217097   -0.822114
 H          -1.812104   -0.258247    1.993608
 H          -0.221581   -0.187161    1.190624
