122
O-Bound_DMSO
  C      -1.472994     -5.956340     -1.302958
  N      -0.679405     -3.347232     -1.913831
  C      -1.474082     -5.504236     -2.627227
  C      -1.050912     -5.077258     -0.280302
  C      -0.658399     -3.763822     -0.643180
  C      -1.069410     -4.195095     -2.922453
  H      -1.789018     -6.174760     -3.438923
  H      -0.310227     -3.052434      0.118498
  C      -0.982782     -3.593386     -4.244109
  N      -0.880885     -2.854890     -6.297408
  N      -0.542077     -2.289552     -4.291157
  N      -0.472046     -1.838705     -5.516849
  C      -1.208587     -3.966037     -5.564376
  H      -1.582032     -4.891073     -6.011742
  Pd     -0.152921     -1.452826     -2.529869
  C      -0.918089     -2.686843     -7.722272
  C      -0.936362     -2.324809    -10.487264
  C      -0.804066     -3.811975     -8.557145
  C      -1.047316     -1.390580     -8.246260
  C      -1.046207     -1.191378     -9.644590
  C      -0.824653     -3.614048     -9.946240
  H      -0.679181     -4.821863     -8.142516
  H      -1.123102     -0.538083     -7.558499
  H      -0.743497     -4.483510    -10.615411
  H      -0.959638     -2.200544    -11.580060
  C      -1.148512      0.183545    -10.203775
  C      -1.275069      2.846567    -11.238922
  C      -0.459245      0.540464    -11.388266
  C      -1.918359      1.182255     -9.559438
  C      -1.987128      2.483111    -10.069561
  C      -0.513693      1.845416    -11.890395
  H       0.156687     -0.205481    -11.912616
  H      -2.488535      0.937705     -8.650546
  H      -2.584456      3.232414     -9.529124
  H       0.038063      2.080520    -12.812754
  O      -0.982793     -5.364814      1.026401
  C      -1.368045     -6.678726      1.463673
  H      -2.433874     -6.880668      1.229406
  H      -0.725402     -7.457489      1.003077
  C      -1.306256      4.238365    -11.745630
  N      -1.322645      6.916632    -12.645445
  C      -0.229173      4.782236    -12.487384
  C      -2.400857      5.101984    -11.495514
  C      -2.378321      6.419367    -11.952848
  C      -0.265076      6.109216    -12.912929
  H       0.667861      4.190631    -12.715715
  H      -3.292043      4.757627    -10.953203
  H      -3.218725      7.102410    -11.761244
  H       0.572336      6.549226    -13.473440
  H      -0.674694     14.732219    -14.015571
  C      -0.822592     13.651409    -13.891211
  N      -1.158915     10.901332    -13.544109
  C      -0.077176     12.960239    -12.929336
  C      -1.752824     12.937595    -14.680020
  C      -1.885966     11.541839    -14.465236
  C      -0.256110     11.580246    -12.761956
  H       0.647804     13.497250    -12.301949
  H      -2.600849     10.943858    -15.050226
  C       0.424366     10.727721    -11.799507
  N       1.510183      9.597380    -10.278686
  N       0.074400      9.395210    -11.813603
  N       0.721516      8.707419    -10.908512
  C       1.368869     10.861821    -10.788164
  H       1.902927     11.729726    -10.391480
  Pd     -1.289007      8.882405    -13.164616
  C       2.354706      9.162554     -9.203348
  C       3.994511      8.262948     -7.135373
  C       3.555891      9.844271     -8.942091
  C       1.959319      8.048342     -8.446830
  C       2.784789      7.576341     -7.402529
  C       4.365949      9.384190     -7.892377
  H       3.870276     10.702170     -9.553008
  H       1.017355      7.539125     -8.690891
  H       5.307184      9.908276     -7.669179
  H       4.643651      7.931336     -6.311305
  C       2.375943      6.380768     -6.617756
  C       1.576065      4.027607     -5.198746
  C       3.334996      5.459245     -6.131902
  C       1.010167      6.114110     -6.354399
  C       0.619179      4.964938     -5.660952
  C       2.944101      4.307980     -5.438749
  H       4.404565      5.619423     -6.334856
  H       0.238037      6.827803     -6.678637
  H      -0.450980      4.812590     -5.458463
  H       3.721173      3.598124     -5.119194
  O      -2.539031     13.457489    -15.632803
  C      -2.459550     14.867693    -15.897329
  H      -2.736591     15.458538    -14.999569
  H      -1.443533     15.153841    -16.240359
  C       1.154981      2.780639     -4.518244
  N       0.358736      0.357690     -3.297979
  C       2.031763      2.038968     -3.688469
  C      -0.149223      2.252450     -4.684874
  C      -0.510258      1.053238     -4.074113
  C       1.608605      0.847090     -3.100317
  H       3.053156      2.382749     -3.476106
  H      -0.896128      2.750325     -5.317537
  H      -1.514237      0.626756     -4.209191
  H       2.278741      0.261000     -2.455117
  H      -1.225795     -6.686892      2.559007
  H      -3.186988     15.066365    -16.704438
  O       0.281738     -0.781631     -0.642442
  S      -0.916812     -0.006285      0.106788
  C      -0.474697     -0.252726      1.839284
  H      -0.634137     -1.320595      2.078613
  H      -1.160816      0.372176      2.444570
  H       0.580263      0.044927      1.993079
  C      -0.522921      1.751347     -0.067048
  H      -0.720039      2.037133     -1.116830
  H       0.532491      1.925340      0.216558
  H      -1.213547      2.307393      0.598364
  O      -2.757499      8.632977    -14.564753
  S      -2.530313      7.482164    -15.667036
  C      -4.204663      6.860332    -15.919331
  H      -4.493364      6.315271    -15.001259
  H      -4.172789      6.161712    -16.778947
  H      -4.886488      7.709413    -16.117497
  C      -2.277574      8.393432    -17.206141
  H      -1.320338      8.939116    -17.104969
  H      -3.126172      9.080942    -17.384544
  H      -2.193550      7.646187    -18.020886
  H      -1.792086     -6.982915     -1.079384

122  
S-Bound_DMSO  
  H     -2.405543   -7.022725   -1.276862
  C     -2.026461   -6.004186   -1.432595
  N     -1.061871   -3.407722   -1.881474
  C     -1.863914   -5.516483   -2.733641
  C     -1.695063   -5.160862   -0.351205
  C     -1.210513   -3.856924   -0.631535
  C     -1.382684   -4.218162   -2.947895
  H     -2.114211   -6.150360   -3.595702
  H     -0.937380   -3.172640    0.192679
  C     -1.174681   -3.607396   -4.249110
  N     -0.912052   -2.868042   -6.286045
  N     -0.712700   -2.315601   -4.258281
  N     -0.546218   -1.860443   -5.474217
  C     -1.311493   -3.974864   -5.583005
  H     -1.669635   -4.891312   -6.059162
  Pd    -0.385297   -1.499017   -2.420486
  C     -0.845730   -2.708611   -7.711053
  C     -0.700461   -2.387001  -10.475327
  C     -0.698491   -3.847055   -8.522825
  C     -0.919582   -1.417251   -8.257077
  C     -0.838268   -1.238617   -9.656607
  C     -0.635519   -3.669434   -9.912756
  H     -0.615115   -4.852830   -8.088445
  H     -1.021692   -0.555495   -7.584234
  H     -0.529108   -4.549090  -10.564754
  H     -0.665962   -2.280189  -11.569348
  C     -0.902876    0.123552  -10.251236
  C     -1.016369    2.742601  -11.402938
  C     -0.227923    0.422507  -11.460322
  C     -1.637408    1.164430   -9.632306
  C     -1.697145    2.442384  -10.197024
  C     -0.278984    1.702561  -12.021062
  H      0.367638   -0.352294  -11.965436
  H     -2.193353    0.972121   -8.702601
  H     -2.273478    3.220548   -9.675802
  H      0.253684    1.882939  -12.966222
  O     -1.793298   -5.471739    0.949226
  C     -2.279525   -6.774752    1.309429
  H     -3.312989   -6.932885    0.936637
  H     -1.611705   -7.572135    0.921787
  C     -1.074585    4.097662  -11.997223
  N     -1.194975    6.679652  -13.143708
  C     -0.090666    4.558750  -12.907235
  C     -2.114586    5.007729  -11.682922
  C     -2.143204    6.276225  -12.259682
  C     -0.176191    5.837451  -13.454834
  H      0.769941    3.938052  -13.190397
  H     -2.929730    4.738272  -10.998035
  H     -2.940518    6.992865  -12.013718
  H      0.586076    6.208771  -14.155020
  H     -0.464920   14.517980  -14.539748
  C     -0.618125   13.433883  -14.458024
  N     -0.980423   10.662391  -14.204319
  C     -0.058970   12.734617  -13.383333
  C     -1.365537   12.713924  -15.413857
  C     -1.519129   11.314090  -15.240136
  C     -0.245010   11.350863  -13.265470
  H      0.531380   13.268268  -12.625519
  H     -2.082772   10.719218  -15.980654
  C      0.300857   10.522015  -12.205100
  N      1.229744    9.442367  -10.551187
  N      0.006127    9.182856  -12.251999
  N      0.560540    8.521850  -11.267565
  C      1.102755   10.698982  -11.083298
  H      1.551433   11.589046  -10.634512
  Pd    -1.169635    8.610749  -13.814264
  C      1.974522    9.052612   -9.387700
  C      3.424615    8.278961   -7.137215
  C      3.057598    9.845336   -8.969312
  C      1.608195    7.882947   -8.703263
  C      2.339215    7.474580   -7.564806
  C      3.772508    9.446942   -7.830203
  H      3.356407   10.745575   -9.523880
  H      0.763899    7.287281   -9.074495
  H      4.618579   10.058540   -7.483351
  H      3.993152    8.001890   -6.237503
  C      1.967015    6.234257   -6.832518
  C      1.257554    3.846584   -5.420676
  C      2.943381    5.471399   -6.145862
  C      0.627523    5.775272   -6.796538
  C      0.279713    4.611735   -6.103468
  C      2.598515    4.302485   -5.459873
  H      3.998210    5.783166   -6.161887
  H     -0.166130    6.346832   -7.300270
  H     -0.771861    4.290106   -6.111511
  H      3.389836    3.750335   -4.932074
  O     -1.961114   13.229076  -16.498911
  C     -1.849300   14.641525  -16.737152
  H     -2.297536   15.223759  -15.905209
  H     -0.789709   14.940036  -16.879704
  C      0.888597    2.614381   -4.687294
  N      0.185259    0.274409   -3.264359
  C      1.837846    1.604069   -4.393790
  C     -0.436345    2.379669   -4.242666
  C     -0.753112    1.214478   -3.547410
  C      1.460126    0.459856   -3.692858
  H      2.882555    1.680261   -4.723662
  H     -1.239695    3.109262   -4.411582
  C     -2.024455    6.426882  -16.303201
  H     -0.978512    6.516397  -16.651176
  H     -2.706736    6.240254  -17.155153
  O     -2.566659    9.012628  -16.781770
  S     -2.507352    8.032195  -15.630992
  C     -4.187093    7.732376  -15.036816
  H     -4.178436    6.937789  -14.267009
  H     -4.550418    8.689535  -14.618044
  S      0.033971   -0.636003   -0.295695
  O     -0.236244   -1.533661    0.891434
  C      1.757520   -0.098750   -0.216012
  H      1.916048    0.280218    0.812310
  H      2.383456   -0.989748   -0.410696
  C     -0.884113    0.901732   -0.056508
  H     -0.626636    1.258537    0.959511
  H     -1.959009    0.650329   -0.127345
  H     -1.779229    1.022125   -3.201090
  H     -0.588527    1.643879   -0.820935
  H      2.186375   -0.335809   -3.470857
  H      1.941324    0.696800   -0.961817
  H     -4.786186    7.428331  -15.917055
  H     -2.135450    5.642147  -15.533023
  H     -2.280586   -6.803678    2.413597
  H     -2.412744   14.838736  -17.666505

104
I-bound
  C      -1.779768     -5.808374     -1.299084
  N      -0.871277     -3.195225     -1.803341
  C      -1.660348     -5.331945     -2.608621
  C      -1.432966     -4.947249     -0.236128
  C      -0.980234     -3.639363     -0.543584
  C      -1.206500     -4.027145     -2.848246
  H      -1.922641     -5.979714     -3.456791
  H      -0.703381     -2.950322      0.268564
  C      -1.043060     -3.432505     -4.165545
  N      -0.854840     -2.729842     -6.224189
  N      -0.598431     -2.133083     -4.210348
  N      -0.477507     -1.700947     -5.438677
  C      -1.215663     -3.827678     -5.487772
  H      -1.573936     -4.758533     -5.935037
  Pd     -0.240096     -1.291516     -2.392229
  C      -0.837441     -2.586951     -7.651169
  C      -0.779284     -2.282454    -10.423577
  C      -0.738731     -3.731836     -8.461592
  C      -0.906577     -1.298359     -8.204880
  C      -0.869186     -1.128035     -9.607015
  C      -0.719301     -3.562546     -9.854249
  H      -0.659509     -4.736958     -8.024998
  H      -0.968618     -0.430565     -7.535101
  H      -0.650864     -4.447994    -10.503664
  H      -0.777485     -2.181823    -11.518863
  C      -0.924374      0.235561    -10.199772
  C      -0.994644      2.867948    -11.323704
  C      -0.271529      0.527813    -11.422365
  C      -1.621146      1.287914     -9.557321
  C      -1.659879      2.572754    -10.108441
  C      -0.300932      1.815271    -11.969472
  H       0.292109     -0.257758    -11.947461
  H      -2.159926      1.100303     -8.616550
  H      -2.201681      3.362529     -9.567455
  H       0.215460      1.994089    -12.924237
  O      -1.490071     -5.248007      1.070880
  C      -1.942878     -6.555497      1.454325
  H      -2.983377     -6.735606      1.112192
  H      -1.273293     -7.345432      1.054353
  C      -1.017581      4.237053    -11.890951
  N      -1.044761      6.860888    -12.940676
  C       0.000256      4.704971    -12.757046
  C      -2.054394      5.152468    -11.586521
  C      -2.039321      6.440259    -12.121055
  C      -0.041884      6.006113    -13.258126
  H       0.855250      4.073706    -13.035109
  H      -2.900357      4.870614    -10.944874
  H      -2.840462      7.158969    -11.897188
  H       0.746165      6.385408    -13.924308
  H      -0.222892     14.654193    -14.500534
  C      -0.394323     13.576479    -14.379872
  N      -0.802635     10.816537    -14.027607
  C       0.165241     12.903179    -13.289176
  C      -1.167310     12.838120    -15.301240
  C      -1.344020     11.449198    -15.077751
  C      -0.044150     11.526730    -13.123959
  H       0.773311     13.451570    -12.556198
  H      -1.944363     10.853363    -15.781831
  C       0.497424     10.728561    -12.035357
  N       1.404402      9.710163    -10.330176
  N       0.198191      9.387392    -12.038667
  N       0.738776      8.764538    -11.023524
  C       1.287651     10.945447    -10.911722
  H       1.731779     11.851051    -10.490321
  Pd     -0.990315      8.784196    -13.576774
  C       2.121513      9.357294     -9.139130
  C       3.512827      8.645037     -6.828375
  C       3.174419     10.177337     -8.696370
  C       1.758215      8.190290     -8.447551
  C       2.458829      7.812683     -7.279903
  C       3.858931      9.809889     -7.528124
  H       3.474001     11.075750     -9.253444
  H       0.940451      7.570427     -8.837870
  H       4.680437     10.444218     -7.163189
  H       4.057256      8.392025     -5.906805
  C       2.087857      6.570499     -6.549294
  C       1.384195      4.159646     -5.173206
  C       3.057165      5.825251     -5.834044
  C       0.756662      6.086892     -6.552301
  C       0.411562      4.911827     -5.876759
  C       2.715063      4.644605     -5.165532
  H       4.105602      6.158310     -5.816581
  H      -0.032165      6.645504     -7.077869
  H      -0.631800      4.566236     -5.919327
  H       3.499771      4.103086     -4.616776
  O      -1.768695     13.329751    -16.396145
  C      -1.631743     14.730049    -16.682061
  H      -2.056281     15.349677    -15.864599
  H      -0.568628     15.003126    -16.848725
  C       1.018907      2.902154     -4.478737
  N       0.309889      0.489819     -3.187441
  C       1.968529      1.881682     -4.229512
  C      -0.303283      2.651775     -4.037602
  C      -0.621134      1.451357     -3.403331
  C       1.586713      0.702273     -3.589685
  H       3.014347      1.976564     -4.552097
  H      -1.102280      3.395126     -4.163842
  H      -1.642737      1.246509     -3.052520
  H       2.312438     -0.100820     -3.397012
  H      -1.912664     -6.575839      2.558421
  H      -2.203827     14.909043    -17.609993
  I       0.242062     -0.302183      0.000742
  I      -2.550726      8.097175    -15.584384
  H      -2.136233     -6.831299     -1.120391

104
Br-Bound
  H     -2.501097   -6.952816   -1.169761
  C     -2.147993   -5.931705   -1.365267
  N     -1.251224   -3.330530   -1.912988
  C     -2.041422   -5.475622   -2.683733
  C     -1.793903   -5.055707   -0.316148
  C     -1.346566   -3.751903   -0.646528
  C     -1.592050   -4.173560   -2.945632
  H     -2.310083   -6.137208   -3.519156
  H     -1.061069   -3.037557    0.141583
  C     -1.436753   -3.584255   -4.266639
  N     -1.267009   -2.880635   -6.326780
  N     -0.987102   -2.284834   -4.315122
  N     -0.877899   -1.853155   -5.545040
  C     -1.623755   -3.977693   -5.587115
  H     -1.990117   -4.906928   -6.031276
  Pd    -0.626128   -1.440194   -2.511371
  C     -1.265865   -2.735238   -7.753454
  C     -1.235256   -2.423281  -10.525858
  C     -1.174961   -3.877902   -8.567891
  C     -1.342015   -1.445359   -8.303364
  C     -1.317912   -1.271276   -9.705244
  C     -1.169694   -3.704888   -9.960296
  H     -1.090442   -4.884012   -8.134487
  H     -1.398051   -0.579111   -7.631065
  H     -1.107361   -4.588630  -10.612664
  H     -1.243383   -2.319500  -11.620863
  C     -1.376175    0.094797  -10.292032
  C     -1.439632    2.735334  -11.395671
  C     -0.721428    0.394634  -11.511711
  C     -2.074635    1.142607   -9.644083
  C     -2.110566    2.431651  -10.185692
  C     -0.746845    1.686611  -12.048622
  H     -0.157807   -0.388100  -12.041134
  H     -2.615587    0.948141   -8.705903
  H     -2.652313    3.218591   -9.640369
  H     -0.227297    1.872962  -13.000298
  O     -1.839334   -5.338489    0.995344
  C     -2.288661   -6.640084    1.401666
  H     -3.332480   -6.824937    1.072001
  H     -1.622402   -7.435982    1.007790
  C     -1.450669    4.111638  -11.945785
  N     -1.440558    6.756579  -12.940688
  C     -0.412560    4.590341  -12.781326
  C     -2.492130    5.024399  -11.649758
  C     -2.457958    6.322843  -12.157557
  C     -0.436376    5.902576  -13.254441
  H      0.445226    3.959701  -13.052324
  H     -3.354075    4.732809  -11.034176
  H     -3.260775    7.040927  -11.937939
  H      0.370657    6.292016  -13.891474
  H     -0.663049   14.541901  -14.507909
  C     -0.821499   13.463254  -14.377980
  N     -1.196962   10.708165  -14.003236
  C     -0.240880   12.804674  -13.288694
  C     -1.598733   12.712130  -15.286470
  C     -1.759120   11.323587  -15.051342
  C     -0.434084   11.427164  -13.112217
  H      0.370069   13.365280  -12.567436
  H     -2.360952   10.702493  -15.733181
  C      0.121671   10.629590  -12.029923
  N      1.045455    9.605881  -10.336782
  N     -0.178260    9.286802  -12.034093
  N      0.372824    8.661816  -11.025709
  C      0.923148   10.842748  -10.913893
  H      1.371813   11.747004  -10.494319
  Pd    -1.374720    8.686617  -13.552325
  C      1.773011    9.248355   -9.153725
  C      3.186046    8.520765   -6.860561
  C      2.838034   10.058848   -8.722604
  C      1.407584    8.084300   -8.458434
  C      2.118714    7.699077   -7.299824
  C      3.533459    9.683689   -7.563134
  H      3.138341   10.955459   -9.282311
  H      0.579796    7.471930   -8.839316
  H      4.364958   10.310275   -7.207533
  H      3.739885    8.261173   -5.946393
  C      1.743793    6.458740   -6.568261
  C      1.031159    4.044637   -5.203679
  C      2.715085    5.694236   -5.876576
  C      0.405746    5.994926   -6.550435
  C      0.056222    4.818275   -5.880094
  C      2.368485    4.511237   -5.214169
  H      3.768137    6.013136   -5.874815
  H     -0.384177    6.569953   -7.056288
  H     -0.992423    4.487264   -5.907037
  H      3.154993    3.952235   -4.685756
  O     -2.217837   13.191704  -16.376888
  C     -2.099264   14.591722  -16.672028
  H     -2.520178   15.211455  -15.852736
  H     -1.041242   14.875026  -16.853435
  C      0.660405    2.780444   -4.524373
  N     -0.066973    0.345852   -3.286810
  C      1.595595    1.735979   -4.325466
  C     -0.654666    2.545459   -4.054487
  C     -0.981258    1.333205   -3.447347
  C      1.203905    0.545514   -3.712182
  H      2.634967    1.820026   -4.671272
  H     -1.440375    3.308575   -4.139483
  Br    -2.838930    8.111648  -15.424697
  Br    -0.220211   -0.560802   -0.265892
  H     -1.997943    1.138489   -3.077111
  H      1.916697   -0.278412   -3.563953
  H     -2.248600   -6.644517    2.505646
  H     -2.684677   14.759556  -17.593726

104
Cl-Bound
  H       9.285915    -10.043385     -4.922259
  C       9.605521     -9.010893     -5.115990
  N      10.409300     -6.383239     -5.656235
  C       9.578656     -8.511808     -6.423167
  C      10.047376     -8.165200     -4.074733
  C      10.442307     -6.842847     -4.399280
  C       9.984713     -7.195234     -6.681886
  H       9.239091     -9.150522     -7.250560
  H      10.790886     -6.146086     -3.620993
  C      10.013000     -6.553283     -7.987238
  N       9.994154     -5.764525    -10.024135
  N      10.442101     -5.245406     -8.021537
  N      10.438674     -4.763836     -9.237663
  C       9.715659     -6.895331     -9.301281
  H       9.326703     -7.813946     -9.747780
  Pd     10.943703     -4.468450     -6.234002
  C       9.867866     -5.561890    -11.438738
  C       9.645002     -5.140473    -14.188977
  C       9.805375     -6.673803    -12.297408
  C       9.821363     -4.248820    -11.935037
  C       9.717627     -4.019567    -13.325503
  C       9.685258     -6.445059    -13.676452
  H       9.864956     -7.701024    -11.912544
  H       9.889842     -3.408744    -11.231831
  H       9.626536     -7.304330    -14.361016
  H       9.535712     -4.993847    -15.273541
  C       9.689312     -2.629783    -13.856599
  C       9.681686      0.052446    -14.859963
  C      10.215005     -2.324445    -15.136013
  C       9.148504     -1.564391    -13.096166
  C       9.140371     -0.254975    -13.587505
  C      10.216180     -1.013227    -15.624759
  H      10.654632     -3.120403    -15.755498
  H       8.710909     -1.759753    -12.105771
  H       8.726520      0.543057    -12.953830
  H      10.629091     -0.824028    -16.626693
  O      10.132904     -8.495384     -2.776593
  C       9.749982     -9.820502     -2.378616
  H       8.680358    -10.014055     -2.604297
  H      10.384113    -10.586469     -2.872067
  C       9.699136      1.447035    -15.362305
  N       9.765432      4.120475    -16.274665
  C      10.649732      1.886940    -16.315117
  C       8.773930      2.415882    -14.902736
  C       8.834118      3.727781    -15.372033
  C      10.655427      3.214021    -16.745564
  H      11.417983      1.211715    -16.716284
  H       7.982569      2.159515    -14.185219
  H       8.121922      4.489721    -15.023593
  H      11.395116      3.572198    -17.475939
  H      10.561243     11.903224    -17.800023
  C      10.402284     10.824662    -17.670344
  N      10.027384      8.074367    -17.300407
  C      10.958754     10.172491    -16.564828
  C       9.646974     10.070760    -18.595399
  C       9.486238      8.681230    -18.364485
  C      10.763905      8.795389    -16.390075
  H      11.550264     10.737238    -15.830743
  H       8.906645      8.052071    -19.057941
  C      11.290625      7.995669    -15.295264
  N      12.177268      6.963566    -13.587072
  N      10.989867      6.652322    -15.311541
  N      11.519601      6.022833    -14.294386
  C      12.066539      8.203188    -14.160922
  H      12.508721      9.105803    -13.731587
  Pd      9.851431      6.057474    -16.861598
  C      12.885417      6.600362    -12.393745
  C      14.268593      5.861057    -10.085302
  C      13.896571      7.445487    -11.903048
  C      12.559388      5.395711    -11.749650
  C      13.257413      5.003933    -10.585323
  C      14.576526      7.064053    -10.736640
  H      14.169129      8.375241    -12.420960
  H      11.775633      4.756461    -12.176400
  H      15.364772      7.718082    -10.334981
  H      14.808970      5.595848     -9.164785
  C      12.931914      3.716570     -9.913851
  C      12.324361      1.207659     -8.676220
  C      13.927830      2.976878     -9.230317
  C      11.621633      3.180381     -9.950154
  C      11.323137      1.956925     -9.341452
  C      13.632770      1.747898     -8.629942
  H      14.961073      3.352370     -9.187139
  H      10.812918      3.733473    -10.450802
  H      10.295623      1.570241     -9.409512
  H      14.436466      1.209841     -8.105815
  O       9.050992     10.554004    -19.697733
  C       9.174232     11.954792    -19.986275
  H       8.734950     12.572051    -19.174728
  H      10.235456     12.240201    -20.144272
  C      12.012277     -0.107204     -8.067174
  N      11.404655     -2.635569     -6.963252
  C      13.003196     -1.104196     -7.896151
  C      10.703450     -0.440232     -7.641243
  C      10.436151     -1.697998     -7.101147
  C      12.670319     -2.342920     -7.347509
  H      14.042454     -0.943285     -8.213991
  H       9.876139      0.279430     -7.708984
  H       9.424720     -1.970253     -6.766509
  H      13.426703     -3.130583     -7.219515
  Cl     11.482546     -3.735652     -4.102306
  Cl      8.546324      5.544756    -18.705449
  H       8.608561     12.124250    -20.919953
  H       9.906042     -9.866727     -1.285927

198
O-Bound_Host-guest
  C      -1.472994     -5.956340     -1.302958
  N      -0.679405     -3.347232     -1.913831
  C      -1.474082     -5.504236     -2.627227
  C      -1.050912     -5.077258     -0.280302
  C      -0.658399     -3.763822     -0.643180
  C      -1.069410     -4.195095     -2.922453
  H      -1.789018     -6.174760     -3.438923
  H      -0.310227     -3.052434      0.118498
  C      -0.982782     -3.593386     -4.244109
  N      -0.880885     -2.854890     -6.297408
  N      -0.542077     -2.289552     -4.291157
  N      -0.472046     -1.838705     -5.516849
  C      -1.208587     -3.966037     -5.564376
  H      -1.582032     -4.891073     -6.011742
  Pd     -0.152921     -1.452826     -2.529869
  C      -0.918089     -2.686843     -7.722272
  C      -0.936362     -2.324809    -10.487264
  C      -0.804066     -3.811975     -8.557145
  C      -1.047316     -1.390580     -8.246260
  C      -1.046207     -1.191378     -9.644590
  C      -0.824653     -3.614048     -9.946240
  H      -0.679181     -4.821863     -8.142516
  H      -1.123102     -0.538083     -7.558499
  H      -0.743497     -4.483510    -10.615411
  H      -0.959638     -2.200544    -11.580060
  C      -1.148512      0.183545    -10.203775
  C      -1.275069      2.846567    -11.238922
  C      -0.459245      0.540464    -11.388266
  C      -1.918359      1.182255     -9.559438
  C      -1.987128      2.483111    -10.069561
  C      -0.513693      1.845416    -11.890395
  H       0.156687     -0.205481    -11.912616
  H      -2.488535      0.937705     -8.650546
  H      -2.584456      3.232414     -9.529124
  H       0.038063      2.080520    -12.812754
  O      -0.982793     -5.364814      1.026401
  C      -1.368045     -6.678726      1.463673
  H      -2.433874     -6.880668      1.229406
  H      -0.725402     -7.457489      1.003077
  C      -1.306256      4.238365    -11.745630
  N      -1.322645      6.916632    -12.645445
  C      -0.229173      4.782236    -12.487384
  C      -2.400857      5.101984    -11.495514
  C      -2.378321      6.419367    -11.952849
  C      -0.265076      6.109216    -12.912929
  H       0.667861      4.190631    -12.715715
  H      -3.292043      4.757627    -10.953203
  H      -3.218725      7.102410    -11.761244
  H       0.572336      6.549226    -13.473440
  H      -0.674694     14.732219    -14.015571
  C      -0.822592     13.651409    -13.891211
  N      -1.158915     10.901332    -13.544109
  C      -0.077176     12.960239    -12.929336
  C      -1.752824     12.937595    -14.680020
  C      -1.885966     11.541839    -14.465236
  C      -0.256110     11.580246    -12.761956
  H       0.647804     13.497250    -12.301949
  H      -2.600849     10.943858    -15.050226
  C       0.424366     10.727721    -11.799507
  N       1.510183      9.597380    -10.278686
  N       0.074400      9.395210    -11.813603
  N       0.721516      8.707419    -10.908512
  C       1.368869     10.861821    -10.788164
  H       1.902927     11.729726    -10.391480
  Pd     -1.289007      8.882405    -13.164616
  C       2.354706      9.162554     -9.203348
  C       3.994511      8.262948     -7.135373
  C       3.555891      9.844271     -8.942091
  C       1.959319      8.048342     -8.446830
  C       2.784789      7.576341     -7.402529
  C       4.365949      9.384190     -7.892377
  H       3.870276     10.702170     -9.553008
  H       1.017355      7.539125     -8.690891
  H       5.307184      9.908276     -7.669179
  H       4.643651      7.931336     -6.311305
  C       2.375943      6.380768     -6.617756
  C       1.576065      4.027607     -5.198746
  C       3.334996      5.459245     -6.131902
  C       1.010167      6.114110     -6.354399
  C       0.619179      4.964938     -5.660952
  C       2.944101      4.307980     -5.438749
  H       4.404565      5.619423     -6.334856
  H       0.238037      6.827803     -6.678637
  H      -0.450980      4.812590     -5.458463
  H       3.721173      3.598124     -5.119194
  O      -2.539031     13.457489    -15.632803
  C      -2.459550     14.867693    -15.897329
  H      -2.736591     15.458538    -14.999569
  H      -1.443533     15.153841    -16.240359
  C       1.154981      2.780639     -4.518244
  N       0.358736      0.357690     -3.297979
  C       2.031763      2.038968     -3.688469
  C      -0.149223      2.252450     -4.684874
  C      -0.510258      1.053238     -4.074113
  C       1.608605      0.847090     -3.100317
  H       3.053156      2.382749     -3.476106
  H      -0.896128      2.750325     -5.317537
  H      -1.514237      0.626756     -4.209191
  H       2.278741      0.261000     -2.455117
  H      -1.225795     -6.686892      2.559007
  H      -3.186988     15.066365    -16.704438
  O       0.281738     -0.781631     -0.642442
  S      -0.916812     -0.006285      0.106788
  C      -0.474697     -0.252726      1.839284
  H      -0.634137     -1.320595      2.078613
  H      -1.160816      0.372176      2.444570
  H       0.580263      0.044927      1.993079
  C      -0.522921      1.751347     -0.067048
  H      -0.720039      2.037133     -1.116830
  H       0.532491      1.925340      0.216558
  H      -1.213547      2.307393      0.598364
  O      -2.757499      8.632977    -14.564753
  S      -2.530313      7.482164    -15.667036
  C      -4.204663      6.860332    -15.919331
  H      -4.493364      6.315271    -15.001259
  H      -4.172789      6.161712    -16.778947
  H      -4.886488      7.709413    -16.117497
  C      -2.277574      8.393432    -17.206141
  H      -1.320338      8.939116    -17.104969
  H      -3.126172      9.080942    -17.384544
  H      -2.193550      7.646187    -18.020886
  H      -1.792086     -6.982915     -1.079384
  C      -4.629538     -1.314549     -0.515644
  H      -4.905992     -2.380552     -0.436521
  N      -4.374527     -0.836421     -1.720706
  C      -4.444571     -1.583526     -2.924867
  C      -4.523964     -2.806605     -5.454829
  C      -4.116552     -0.821950     -4.092206
  C      -4.810309     -2.943668     -3.036892
  C      -4.849783     -3.551909     -4.297725
  C      -4.158502     -1.458706     -5.359233
  H      -5.070650     -3.530317     -2.143678
  H      -5.140043     -4.609771     -4.383664
  H      -3.918837     -0.866132     -6.255047
  H      -4.566250     -3.287393     -6.444814
  C      -4.587327     -0.584792      0.723184
  C      -4.569704      0.618485      3.302671
  C      -4.875301     -1.336296      1.909332
  C      -4.289879      0.829219      0.863093
  C      -4.288524      1.389635      2.177915
  C      -4.869067     -0.761872      3.174035
  H      -5.106058     -2.407752      1.795038
  H      -4.062683      2.463098      2.268891
  H      -5.093544     -1.369800      4.063136
  H      -4.560903      1.090213      4.298141
  O      -3.788231      0.467632     -3.971466
  O      -4.018722      1.656802     -0.131761
  Pt     -3.905328      1.069401     -2.040893
  N      -3.491803      3.087993     -2.443611
  C      -3.637696     14.163043    -10.219355
  H      -3.177566     15.135288    -10.469249
  N      -2.917069     13.306408     -9.516715
  C      -1.596518     13.536914     -9.055934
  C       0.995798     13.737161     -7.985905
  C      -1.055896     12.444624     -8.299896
  C      -0.834037     14.705311     -9.275444
  C       0.459061     14.803990     -8.744495
  C       0.253416     12.571496     -7.762684
  H      -1.248139     15.542490     -9.857066
  H       1.050840     15.716304     -8.914384
  H       0.658768     11.740472     -7.165449
  H       2.008918     13.822938     -7.561784
  C      -4.980277     13.964738    -10.695593
  C      -7.624485     13.834113    -11.742914
  C      -5.555180     15.050541    -11.434032
  C      -5.786331     12.774788    -10.485881
  C      -7.108096     12.755285    -11.031372
  C      -6.843775     15.000573    -11.951019
  H      -4.937350     15.950519    -11.586414
  H      -7.706968     11.846756    -10.864539
  H      -7.252696     15.853643    -12.513030
  H      -8.648295     13.777279    -12.146130
  O      -1.782658     11.346797     -8.112737
  O      -5.402302     11.697116     -9.829425
  Pt     -3.600043     11.517636     -8.980707
  N      -4.264010      9.615635     -8.399247
  C      -3.958273      9.165020     -7.012534
  H      -2.864303      9.268381     -6.869629
  H      -4.449938      9.871906     -6.314573
  C      -4.409705      7.725376     -6.752579
  H      -3.985999      7.067565     -7.545215
  H      -5.516563      7.659190     -6.849828
  C      -3.970143      7.202194     -5.377804
  H      -2.862162      7.281649     -5.298990
  H      -4.378006      7.858034     -4.576336
  C      -4.393293      5.748594     -5.118716
  H      -4.083063      5.117917     -5.982408
  H      -5.503753      5.684500     -5.079215
  C      -3.795308      5.160870     -3.832356
  H      -2.683537      5.217776     -3.885500
  H      -4.090802      5.777219     -2.954357
  C      -4.208128      3.705870     -3.597231
  H      -3.994767      3.082028     -4.488403
  H      -5.294937      3.625161     -3.396450
  H      -3.876439      8.923967     -9.062306
  H      -5.285670      9.585289     -8.559267
  H      -2.475848      3.221703     -2.579023
  H      -3.704391      3.617363     -1.579788
