data_3D\Atomistic
_audit_creation_date              2014-01-17
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    29.2500
_cell_length_b                    29.2500
_cell_length_c                    29.2500
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1     C     0.53414   0.07820   0.13055   0.00000  Uiso   1.00
C2     C     0.53770   0.02178   0.13751   0.00000  Uiso   1.00
Cl3    Cl    0.59531   0.00277   0.13783   0.00000  Uiso   1.00
H4     H     0.51996   0.00469   0.10906   0.00000  Uiso   1.00
F5     F     0.49159   0.08798   0.11396   0.00000  Uiso   1.00
F6     F     0.56340   0.09105   0.09665   0.00000  Uiso   1.00
F7     F     0.51858   0.00913   0.17775   0.00000  Uiso   1.00
C8     C     0.49388   0.11886   0.20163   0.00000  Uiso   1.00
C9     C     0.54309   0.10625   0.17636   0.00000  Uiso   1.00
Cl10   Cl    0.57300   0.15831   0.16533   0.00000  Uiso   1.00
F11    F     0.46504   0.08251   0.19755   0.00000  Uiso   1.00
F12    F     0.47322   0.15341   0.17805   0.00000  Uiso   1.00
F13    F     0.56953   0.08217   0.20603   0.00000  Uiso   1.00
C14    C     0.48962   0.08682   0.28676   0.00000  Uiso   1.00
C15    C     0.49965   0.13207   0.25428   0.00000  Uiso   1.00
Cl16   Cl    0.46174   0.17695   0.27053   0.00000  Uiso   1.00
F17    F     0.50845   0.04956   0.26624   0.00000  Uiso   1.00
F18    F     0.44384   0.07804   0.28773   0.00000  Uiso   1.00
F19    F     0.54249   0.14774   0.26289   0.00000  Uiso   1.00
C20    C     0.51472   0.04055   0.36387   0.00000  Uiso   1.00
C21    C     0.50872   0.09125   0.33984   0.00000  Uiso   1.00
Cl22   Cl    0.47064   0.12534   0.37286   0.00000  Uiso   1.00
F23    F     0.53979   0.01348   0.33554   0.00000  Uiso   1.00
F24    F     0.47254   0.02093   0.36684   0.00000  Uiso   1.00
F25    F     0.54904   0.11421   0.34108   0.00000  Uiso   1.00
C26    C     0.55682  -0.00405   0.42471   0.00000  Uiso   1.00
C27    C     0.53661   0.04177   0.41102   0.00000  Uiso   1.00
F28    F     0.52930  -0.03881   0.41102   0.00000  Uiso   1.00
H29    H     0.56395   0.06766   0.41246   0.00000  Uiso   1.00
F30    F     0.59756  -0.00933   0.40242   0.00000  Uiso   1.00
H31    H     0.51103   0.05342   0.43613   0.00000  Uiso   1.00
C32    C     0.52544  -0.02774   0.50248   0.00000  Uiso   1.00
C33    C     0.56620  -0.00822   0.47604   0.00000  Uiso   1.00
F34    F     0.52473  -0.00860   0.54513   0.00000  Uiso   1.00
H35    H     0.59642  -0.03006   0.48137   0.00000  Uiso   1.00
F36    F     0.48596  -0.01369   0.48247   0.00000  Uiso   1.00
H37    H     0.57552   0.02548   0.49009   0.00000  Uiso   1.00
C38    C     0.47509  -0.10822   0.51363   0.00000  Uiso   1.00
C39    C     0.52652  -0.08441   0.50806   0.00000  Uiso   1.00
Cl40   Cl    0.56152  -0.09956   0.55550   0.00000  Uiso   1.00
F41    F     0.44437  -0.08464   0.48778   0.00000  Uiso   1.00
F42    F     0.46112  -0.10361   0.55774   0.00000  Uiso   1.00
F43    F     0.54859  -0.10350   0.47185   0.00000  Uiso   1.00
C44    C     0.43004  -0.18231   0.51035   0.00000  Uiso   1.00
C45    C     0.47433  -0.15795   0.49863   0.00000  Uiso   1.00
F46    F     0.43397  -0.19808   0.55435   0.00000  Uiso   1.00
H47    H     0.48063  -0.15823   0.46150   0.00000  Uiso   1.00
F48    F     0.39380  -0.15338   0.50991   0.00000  Uiso   1.00
H49    H     0.50318  -0.17731   0.51329   0.00000  Uiso   1.00
C50    C     0.41624  -0.21279   0.42943   0.00000  Uiso   1.00
C51    C     0.41917  -0.22398   0.47995   0.00000  Uiso   1.00
F52    F     0.40349  -0.16864   0.42286   0.00000  Uiso   1.00
H53    H     0.44454  -0.25135   0.48497   0.00000  Uiso   1.00
F54    F     0.45915  -0.21735   0.41142   0.00000  Uiso   1.00
H55    H     0.38629  -0.23797   0.49203   0.00000  Uiso   1.00
H56    H     0.37087  -0.19244   0.35039   0.00000  Uiso   1.00
C57    C     0.37896  -0.22910   0.35354   0.00000  Uiso   1.00
C58    C     0.38398  -0.24390   0.40349   0.00000  Uiso   1.00
F59    F     0.41790  -0.23805   0.32988   0.00000  Uiso   1.00
H60    H     0.39590  -0.27950   0.40478   0.00000  Uiso   1.00
F61    F     0.34465  -0.25334   0.33363   0.00000  Uiso   1.00
H62    H     0.35012  -0.24319   0.42005   0.00000  Uiso   1.00
C63    C     0.64800   0.26347   0.63509   0.00000  Uiso   1.00
C64    C     0.59536   0.28481   0.62853   0.00000  Uiso   1.00
Cl65   Cl    0.59466   0.34529   0.63298   0.00000  Uiso   1.00
H66    H     0.57300   0.27102   0.65546   0.00000  Uiso   1.00
F67    F     0.64392   0.22066   0.65327   0.00000  Uiso   1.00
F68    F     0.67048   0.28817   0.66751   0.00000  Uiso   1.00
F69    F     0.57827   0.27379   0.58691   0.00000  Uiso   1.00
C70    C     0.66799   0.21091   0.56425   0.00000  Uiso   1.00
C71    C     0.67574   0.26155   0.58842   0.00000  Uiso   1.00
Cl72   Cl    0.73530   0.27093   0.59680   0.00000  Uiso   1.00
F73    F     0.62396   0.19772   0.57178   0.00000  Uiso   1.00
F74    F     0.69376   0.17869   0.58592   0.00000  Uiso   1.00
F75    F     0.66128   0.29477   0.55938   0.00000  Uiso   1.00
C76    C     0.65522   0.16431   0.48341   0.00000  Uiso   1.00
C77    C     0.67929   0.20904   0.50877   0.00000  Uiso   1.00
Cl78   Cl    0.73950   0.20757   0.49988   0.00000  Uiso   1.00
F79    F     0.61306   0.15619   0.50135   0.00000  Uiso   1.00
F80    F     0.68013   0.12634   0.49397   0.00000  Uiso   1.00
F81    F     0.66581   0.24821   0.48805   0.00000  Uiso   1.00
C82    C     0.59992   0.19382   0.41785   0.00000  Uiso   1.00
C83    C     0.65088   0.17104   0.42973   0.00000  Uiso   1.00
Cl84   Cl    0.65625   0.11865   0.39918   0.00000  Uiso   1.00
F85    F     0.58959   0.22427   0.45152   0.00000  Uiso   1.00
F86    F     0.56743   0.16040   0.42132   0.00000  Uiso   1.00
F87    F     0.68427   0.19884   0.41338   0.00000  Uiso   1.00
C88    C     0.60119   0.26795   0.37245   0.00000  Uiso   1.00
C89    C     0.59595   0.21628   0.37073   0.00000  Uiso   1.00
F90    F     0.56567   0.28695   0.39567   0.00000  Uiso   1.00
H91    H     0.62191   0.20174   0.34760   0.00000  Uiso   1.00
F92    F     0.64000   0.27763   0.39658   0.00000  Uiso   1.00
H93    H     0.56291   0.20670   0.35535   0.00000  Uiso   1.00
C94    C     0.56865   0.27673   0.29180   0.00000  Uiso   1.00
C95    C     0.60510   0.29200   0.32546   0.00000  Uiso   1.00
F96    F     0.58074   0.23479   0.27501   0.00000  Uiso   1.00
H97    H     0.60247   0.32903   0.33186   0.00000  Uiso   1.00
F98    F     0.52842   0.26996   0.31405   0.00000  Uiso   1.00
H99    H     0.63918   0.28655   0.31031   0.00000  Uiso   1.00
C100   C     0.50989   0.30255   0.22453   0.00000  Uiso   1.00
C101   C     0.56033   0.31149   0.24756   0.00000  Uiso   1.00
Cl102  Cl    0.60439   0.30336   0.20645   0.00000  Uiso   1.00
F103   F     0.47760   0.30654   0.25778   0.00000  Uiso   1.00
F104   F     0.50770   0.25832   0.20980   0.00000  Uiso   1.00
F105   F     0.56410   0.35585   0.26078   0.00000  Uiso   1.00
C106   C     0.44689   0.34379   0.17695   0.00000  Uiso   1.00
C107   C     0.49859   0.33410   0.18492   0.00000  Uiso   1.00
F108   F     0.43522   0.38026   0.20355   0.00000  Uiso   1.00
H109   H     0.51487   0.36763   0.19045   0.00000  Uiso   1.00
F110   F     0.44215   0.35707   0.13243   0.00000  Uiso   1.00
H111   H     0.51429   0.32039   0.15350   0.00000  Uiso   1.00
C112   C     0.36652   0.31567   0.16633   0.00000  Uiso   1.00
C113   C     0.41352   0.30484   0.18559   0.00000  Uiso   1.00
F114   F     0.35652   0.36070   0.17192   0.00000  Uiso   1.00
H115   H     0.42596   0.27246   0.17085   0.00000  Uiso   1.00
F116   F     0.36685   0.30732   0.12034   0.00000  Uiso   1.00
H117   H     0.41052   0.29833   0.22253   0.00000  Uiso   1.00
H118   H     0.28135   0.32513   0.14250   0.00000  Uiso   1.00
C119   C     0.28189   0.30841   0.17627   0.00000  Uiso   1.00
C120   C     0.32858   0.28686   0.18685   0.00000  Uiso   1.00
F121   F     0.24887   0.27571   0.17659   0.00000  Uiso   1.00
H122   H     0.33101   0.25190   0.17299   0.00000  Uiso   1.00
F123   F     0.27096   0.33957   0.20895   0.00000  Uiso   1.00
H124   H     0.33217   0.28390   0.22420   0.00000  Uiso   1.00
C125   C     0.34295   0.39519   0.29068   0.00000  Uiso   1.00
C126   C     0.28707   0.40271   0.29578   0.00000  Uiso   1.00
Cl127  Cl    0.25968   0.35352   0.31838   0.00000  Uiso   1.00
H128   H     0.27258   0.40968   0.26177   0.00000  Uiso   1.00
F129   F     0.35883   0.42582   0.25941   0.00000  Uiso   1.00
F130   F     0.35122   0.35345   0.27142   0.00000  Uiso   1.00
F131   F     0.27760   0.43796   0.32423   0.00000  Uiso   1.00
C132   C     0.42405   0.41279   0.32588   0.00000  Uiso   1.00
C133   C     0.37231   0.39960   0.33872   0.00000  Uiso   1.00
Cl134  Cl    0.36908   0.34689   0.36895   0.00000  Uiso   1.00
F135   F     0.42453   0.45487   0.30587   0.00000  Uiso   1.00
F136   F     0.43849   0.38298   0.29313   0.00000  Uiso   1.00
F137   F     0.35370   0.43154   0.36673   0.00000  Uiso   1.00
C138   C     0.49089   0.45394   0.36799   0.00000  Uiso   1.00
C139   C     0.46010   0.41336   0.36864   0.00000  Uiso   1.00
Cl140  Cl    0.49176   0.36107   0.36899   0.00000  Uiso   1.00
F141   F     0.52051   0.45104   0.40415   0.00000  Uiso   1.00
F142   F     0.46530   0.49230   0.37605   0.00000  Uiso   1.00
F143   F     0.43552   0.41301   0.40839   0.00000  Uiso   1.00
C144   C     0.57604   0.45236   0.33195   0.00000  Uiso   1.00
C145   C     0.52117   0.46053   0.32225   0.00000  Uiso   1.00
Cl146  Cl    0.51395   0.51624   0.29863   0.00000  Uiso   1.00
F147   F     0.58122   0.41026   0.35128   0.00000  Uiso   1.00
F148   F     0.59123   0.48297   0.36338   0.00000  Uiso   1.00
F149   F     0.50812   0.43090   0.28892   0.00000  Uiso   1.00
C150   C     0.65197   0.43540   0.29231   0.00000  Uiso   1.00
C151   C     0.60468   0.45613   0.28883   0.00000  Uiso   1.00
F152   F     0.67011   0.44356   0.33422   0.00000  Uiso   1.00
H153   H     0.58708   0.44017   0.25964   0.00000  Uiso   1.00
F154   F     0.64850   0.38923   0.28769   0.00000  Uiso   1.00
H155   H     0.60741   0.49263   0.27957   0.00000  Uiso   1.00
C156   C     0.72664   0.42842   0.24757   0.00000  Uiso   1.00
C157   C     0.68283   0.45503   0.25552   0.00000  Uiso   1.00
F158   F     0.75007   0.42211   0.28718   0.00000  Uiso   1.00
H159   H     0.66392   0.45615   0.22289   0.00000  Uiso   1.00
F160   F     0.71535   0.38580   0.23226   0.00000  Uiso   1.00
H161   H     0.69023   0.49110   0.26366   0.00000  Uiso   1.00
C162   C     0.80458   0.41868   0.19608   0.00000  Uiso   1.00
C163   C     0.76080   0.45238   0.20941   0.00000  Uiso   1.00
Cl164  Cl    0.78194   0.50560   0.22961   0.00000  Uiso   1.00
F165   F     0.78996   0.37444   0.19444   0.00000  Uiso   1.00
F166   F     0.83529   0.42044   0.23096   0.00000  Uiso   1.00
F167   F     0.73672   0.46357   0.17123   0.00000  Uiso   1.00
C168   C     0.87502   0.41282   0.14593   0.00000  Uiso   1.00
C169   C     0.82643   0.43045   0.15048   0.00000  Uiso   1.00
F170   F     0.90198   0.43674   0.17556   0.00000  Uiso   1.00
H171   H     0.80459   0.41722   0.12272   0.00000  Uiso   1.00
F172   F     0.87664   0.36811   0.15794   0.00000  Uiso   1.00
H173   H     0.82686   0.46779   0.14540   0.00000  Uiso   1.00
C174   C     0.93731   0.39302   0.08922   0.00000  Uiso   1.00
C175   C     0.89362   0.41965   0.09800   0.00000  Uiso   1.00
F176   F     0.96420   0.39353   0.12726   0.00000  Uiso   1.00
H177   H     0.86784   0.40994   0.07227   0.00000  Uiso   1.00
F178   F     0.92642   0.34848   0.08075   0.00000  Uiso   1.00
H179   H     0.89913   0.45657   0.09280   0.00000  Uiso   1.00
H180   H     0.96122   0.42298  -0.02424   0.00000  Uiso   1.00
C181   C     0.93919   0.42066   0.00624   0.00000  Uiso   1.00
C182   C     0.96669   0.41095   0.04901   0.00000  Uiso   1.00
F183   F     0.90724   0.38788  -0.00110   0.00000  Uiso   1.00
H184   H     0.98539   0.44211   0.05895   0.00000  Uiso   1.00
F185   F     0.91679   0.46119   0.01081   0.00000  Uiso   1.00
H186   H     0.99301   0.38497   0.04175   0.00000  Uiso   1.00
C187   C     0.83772   0.62370   0.13914   0.00000  Uiso   1.00
C188   C     0.81623   0.66796   0.14894   0.00000  Uiso   1.00
Cl189  Cl    0.85062   0.71585   0.13296   0.00000  Uiso   1.00
H190   H     0.81025   0.67195   0.18590   0.00000  Uiso   1.00
F191   F     0.85225   0.62210   0.09479   0.00000  Uiso   1.00
F192   F     0.80686   0.58860   0.14274   0.00000  Uiso   1.00
F193   F     0.77471   0.67221   0.12813   0.00000  Uiso   1.00
C194   C     0.91052   0.56802   0.15359   0.00000  Uiso   1.00
C195   C     0.88120   0.61175   0.17342   0.00000  Uiso   1.00
Cl196  Cl    0.85986   0.59947   0.22905   0.00000  Uiso   1.00
F197   F     0.91998   0.57466   0.10850   0.00000  Uiso   1.00
F198   F     0.88304   0.53025   0.15422   0.00000  Uiso   1.00
F199   F     0.90843   0.64868   0.17925   0.00000  Uiso   1.00
C200   C     0.99221   0.52897   0.14754   0.00000  Uiso   1.00
C201   C     0.95879   0.55684   0.18091   0.00000  Uiso   1.00
Cl202  Cl    0.94650   0.52598   0.23173   0.00000  Uiso   1.00
F203   F     1.00404   0.55629   0.11167   0.00000  Uiso   1.00
F204   F     0.96880   0.49355   0.12820   0.00000  Uiso   1.00
F205   F     0.97893   0.59616   0.19502   0.00000  Uiso   1.00
C206   C     1.08166   0.50524   0.13562   0.00000  Uiso   1.00
C207   C     1.03898   0.50920   0.17214   0.00000  Uiso   1.00
Cl208  Cl    1.02848   0.45446   0.19656   0.00000  Uiso   1.00
F209   F     1.08706   0.54607   0.11410   0.00000  Uiso   1.00
F210   F     1.06961   0.47451   0.10261   0.00000  Uiso   1.00
F211   F     1.05122   0.53608   0.20798   0.00000  Uiso   1.00
C212   C     1.16824   0.50379   0.12961   0.00000  Uiso   1.00
C213   C     1.12650   0.49055   0.15743   0.00000  Uiso   1.00
F214   F     1.16067   0.49515   0.08454   0.00000  Uiso   1.00
H215   H     1.13003   0.50577   0.19175   0.00000  Uiso   1.00
F216   F     1.17487   0.54955   0.13440   0.00000  Uiso   1.00
H217   H     1.12570   0.45334   0.16327   0.00000  Uiso   1.00
C218   C     1.25487   0.50295   0.13401   0.00000  Uiso   1.00
C219   C     1.21063   0.47767   0.14433   0.00000  Uiso   1.00
F220   F     1.25553   0.51758   0.08991   0.00000  Uiso   1.00
H221   H     1.20943   0.47104   0.18138   0.00000  Uiso   1.00
F222   F     1.25638   0.54121   0.16057   0.00000  Uiso   1.00
H223   H     1.21025   0.44344   0.12854   0.00000  Uiso   1.00
C224   C     1.34809   0.50468   0.14596   0.00000  Uiso   1.00
C225   C     1.30163   0.47218   0.14379   0.00000  Uiso   1.00
Cl226  Cl    1.30751   0.42986   0.10046   0.00000  Uiso   1.00
F227   F     1.33934   0.54126   0.17365   0.00000  Uiso   1.00
F228   F     1.35572   0.52197   0.10350   0.00000  Uiso   1.00
F229   F     1.29673   0.44794   0.18318   0.00000  Uiso   1.00
C230   C     1.43395   0.50699   0.15416   0.00000  Uiso   1.00
C231   C     1.39033   0.48081   0.16448   0.00000  Uiso   1.00
F232   F     1.44540   0.49876   0.10974   0.00000  Uiso   1.00
H233   H     1.38578   0.47631   0.20157   0.00000  Uiso   1.00
F234   F     1.42705   0.55291   0.15766   0.00000  Uiso   1.00
H235   H     1.39374   0.44583   0.15085   0.00000  Uiso   1.00
C236   C     1.51314   0.46949   0.16211   0.00000  Uiso   1.00
C237   C     1.47340   0.49438   0.18565   0.00000  Uiso   1.00
F238   F     1.53983   0.45123   0.19588   0.00000  Uiso   1.00
H239   H     1.48592   0.52528   0.20319   0.00000  Uiso   1.00
F240   F     1.49618   0.43372   0.13767   0.00000  Uiso   1.00
H241   H     1.46097   0.47189   0.21324   0.00000  Uiso   1.00
H242   H     1.60141   0.48975   0.08666   0.00000  Uiso   1.00
C243   C     1.58702   0.47567   0.11850   0.00000  Uiso   1.00
C244   C     1.54262   0.49916   0.13136   0.00000  Uiso   1.00
F245   F     1.61848   0.48195   0.15231   0.00000  Uiso   1.00
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H248   H     1.55044   0.53211   0.14786   0.00000  Uiso   1.00
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C262   C     0.42220   0.65944   0.57084   0.00000  Uiso   1.00
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C275   C     0.47696   0.75768   0.64647   0.00000  Uiso   1.00
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H279   H     0.47101   0.74697   0.68213   0.00000  Uiso   1.00
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C281   C     0.53249   0.81365   0.68288   0.00000  Uiso   1.00
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H285   H     0.52162   0.79688   0.71484   0.00000  Uiso   1.00
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C287   C     0.59526   0.86384   0.71696   0.00000  Uiso   1.00
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C292   C     0.57672   0.88391   0.85154   0.00000  Uiso   1.00
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H297   H     0.61244   0.91398   0.79522   0.00000  Uiso   1.00
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C299   C     0.60843   0.89613   0.89071   0.00000  Uiso   1.00
F300   F     0.58411   0.84450   0.94812   0.00000  Uiso   1.00
H301   H     0.63934   0.87454   0.88964   0.00000  Uiso   1.00
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H303   H     0.62032   0.93161   0.88614   0.00000  Uiso   1.00
H304   H     0.54673   0.88419   1.01610   0.00000  Uiso   1.00
C305   C     0.52911   0.91184   0.99755   0.00000  Uiso   1.00
C306   C     0.54074   0.91186   0.94621   0.00000  Uiso   1.00
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H308   H     0.54029   0.94729   0.93347   0.00000  Uiso   1.00
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C312   C     0.75284   0.01137   0.44652   0.00000  Uiso   1.00
Cl313  Cl    0.76656   0.07009   0.45345   0.00000  Uiso   1.00
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C324   C     0.73910  -0.12861   0.58954   0.00000  Uiso   1.00
C325   C     0.71999  -0.08149   0.58674   0.00000  Uiso   1.00
Cl326  Cl    0.67125  -0.07491   0.62301   0.00000  Uiso   1.00
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C330   C     0.70754  -0.21400   0.60902   0.00000  Uiso   1.00
C331   C     0.70481  -0.17030   0.57302   0.00000  Uiso   1.00
Cl332  Cl    0.71902  -0.18908   0.51694   0.00000  Uiso   1.00
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F335   F     0.66090  -0.15605   0.56959   0.00000  Uiso   1.00
C336   C     0.68488  -0.29570   0.62522   0.00000  Uiso   1.00
C337   C     0.67303  -0.25188   0.59997   0.00000  Uiso   1.00
F338   F     0.72176  -0.31482   0.60376   0.00000  Uiso   1.00
H339   H     0.63883  -0.23943   0.60973   0.00000  Uiso   1.00
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H341   H     0.67040  -0.25968   0.56319   0.00000  Uiso   1.00
C342   C     0.65287  -0.36769   0.66069   0.00000  Uiso   1.00
C343   C     0.64652  -0.33079   0.62425   0.00000  Uiso   1.00
F344   F     0.69778  -0.37942   0.66427   0.00000  Uiso   1.00
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H347   H     0.64481  -0.34470   0.58932   0.00000  Uiso   1.00
C348   C     0.63389  -0.43538   0.60544   0.00000  Uiso   1.00
C349   C     0.62455  -0.40969   0.65534   0.00000  Uiso   1.00
Cl350  Cl    0.56473  -0.39795   0.65972   0.00000  Uiso   1.00
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C354   C     0.64233  -0.51153   0.56556   0.00000  Uiso   1.00
C355   C     0.62024  -0.48552   0.60456   0.00000  Uiso   1.00
F356   F     0.64623  -0.48397   0.52824   0.00000  Uiso   1.00
H357   H     0.62880  -0.50293   0.63688   0.00000  Uiso   1.00
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H359   H     0.58269  -0.48737   0.60236   0.00000  Uiso   1.00
C360   C     0.64612  -0.58759   0.52655   0.00000  Uiso   1.00
C361   C     0.61567  -0.55375   0.55153   0.00000  Uiso   1.00
F362   F     0.67548  -0.56527   0.49824   0.00000  Uiso   1.00
H363   H     0.60057  -0.57089   0.58147   0.00000  Uiso   1.00
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H365   H     0.58613  -0.54281   0.53089   0.00000  Uiso   1.00
H366   H     0.58447  -0.62878   0.43430   0.00000  Uiso   1.00
C367   C     0.58849  -0.60606   0.46405   0.00000  Uiso   1.00
C368   C     0.62133  -0.62522   0.49906   0.00000  Uiso   1.00
F369   F     0.54665  -0.60058   0.48373   0.00000  Uiso   1.00
H370   H     0.64795  -0.64547   0.48168   0.00000  Uiso   1.00
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H372   H     0.60317  -0.64925   0.52167   0.00000  Uiso   1.00
C373   C     0.65588   0.60071   0.13327   0.00000  Uiso   1.00
C374   C     0.68286   0.57244   0.17371   0.00000  Uiso   1.00
Cl375  Cl    0.72244   0.60722   0.20372   0.00000  Uiso   1.00
H376   H     0.70212   0.54433   0.15775   0.00000  Uiso   1.00
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F379   F     0.65309   0.55490   0.20462   0.00000  Uiso   1.00
C380   C     0.57918   0.65216   0.11587   0.00000  Uiso   1.00
C381   C     0.62041   0.64001   0.15265   0.00000  Uiso   1.00
Cl382  Cl    0.65174   0.69038   0.16643   0.00000  Uiso   1.00
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C386   C     0.49449   0.64839   0.15203   0.00000  Uiso   1.00
C387   C     0.53868   0.68147   0.13811   0.00000  Uiso   1.00
Cl388  Cl    0.51911   0.72507   0.10029   0.00000  Uiso   1.00
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C392   C     0.48461   0.65258   0.24175   0.00000  Uiso   1.00
C393   C     0.46433   0.67053   0.19166   0.00000  Uiso   1.00
Cl394  Cl    0.40540   0.65615   0.18789   0.00000  Uiso   1.00
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F396   F     0.46505   0.61121   0.25127   0.00000  Uiso   1.00
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C398   C     0.51147   0.67194   0.32006   0.00000  Uiso   1.00
C399   C     0.47735   0.68385   0.28261   0.00000  Uiso   1.00
F400   F     0.51827   0.62604   0.32147   0.00000  Uiso   1.00
H401   H     0.48159   0.72018   0.27350   0.00000  Uiso   1.00
F402   F     0.55227   0.69164   0.30833   0.00000  Uiso   1.00
H403   H     0.44167   0.68091   0.29425   0.00000  Uiso   1.00
C404   C     0.50732   0.65307   0.40536   0.00000  Uiso   1.00
C405   C     0.49909   0.68895   0.36740   0.00000  Uiso   1.00
F406   F     0.49037   0.67128   0.44519   0.00000  Uiso   1.00
H407   H     0.51685   0.72134   0.37473   0.00000  Uiso   1.00
F408   F     0.48058   0.61584   0.39711   0.00000  Uiso   1.00
H409   H     0.46237   0.69712   0.36884   0.00000  Uiso   1.00
C410   C     0.56140   0.58308   0.42901   0.00000  Uiso   1.00
C411   C     0.56105   0.63702   0.41504   0.00000  Uiso   1.00
Cl412  Cl    0.58529   0.67113   0.45932   0.00000  Uiso   1.00
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C416   C     0.64627   0.56333   0.40879   0.00000  Uiso   1.00
C417   C     0.60725   0.56058   0.44280   0.00000  Uiso   1.00
F418   F     0.63031   0.56267   0.36530   0.00000  Uiso   1.00
H419   H     0.61914   0.57416   0.47588   0.00000  Uiso   1.00
F420   F     0.66786   0.60417   0.41494   0.00000  Uiso   1.00
H421   H     0.59889   0.52432   0.44915   0.00000  Uiso   1.00
C422   C     0.72266   0.52577   0.38750   0.00000  Uiso   1.00
C423   C     0.67984   0.52448   0.41670   0.00000  Uiso   1.00
F424   F     0.71113   0.52877   0.34254   0.00000  Uiso   1.00
H425   H     0.68995   0.52416   0.45305   0.00000  Uiso   1.00
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H427   H     0.66226   0.49156   0.41133   0.00000  Uiso   1.00
H428   H     0.81875   0.51782   0.39473   0.00000  Uiso   1.00
C429   C     0.80065   0.48999   0.37692   0.00000  Uiso   1.00
C430   C     0.75214   0.48379   0.39535   0.00000  Uiso   1.00
F431   F     0.82486   0.45062   0.38244   0.00000  Uiso   1.00
H432   H     0.75420   0.47742   0.43243   0.00000  Uiso   1.00
F433   F     0.80006   0.49920   0.33146   0.00000  Uiso   1.00
H434   H     0.73656   0.45297   0.38044   0.00000  Uiso   1.00
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C436   C     0.58694   0.86279   0.14089   0.00000  Uiso   1.00
Cl437  Cl    0.60480   0.80442   0.14310   0.00000  Uiso   1.00
H438   H     0.59623   0.87737   0.17435   0.00000  Uiso   1.00
F439   F     0.52524   0.84407   0.09434   0.00000  Uiso   1.00
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F441   F     0.61289   0.88468   0.10894   0.00000  Uiso   1.00
C442   C     0.45183   0.84657   0.16016   0.00000  Uiso   1.00
C443   C     0.50530   0.85344   0.17607   0.00000  Uiso   1.00
Cl444  Cl    0.50961   0.89621   0.21912   0.00000  Uiso   1.00
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F446   F     0.43497   0.88742   0.14521   0.00000  Uiso   1.00
F447   F     0.52142   0.81501   0.19625   0.00000  Uiso   1.00
C448   C     0.37182   0.80113   0.17798   0.00000  Uiso   1.00
C449   C     0.41760   0.82583   0.20034   0.00000  Uiso   1.00
Cl450  Cl    0.40103   0.87076   0.23787   0.00000  Uiso   1.00
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F452   F     0.34492   0.83379   0.15847   0.00000  Uiso   1.00
F453   F     0.44048   0.79623   0.22760   0.00000  Uiso   1.00
C454   C     0.30319   0.73781   0.18810   0.00000  Uiso   1.00
C455   C     0.34143   0.77064   0.21443   0.00000  Uiso   1.00
Cl456  Cl    0.31220   0.80723   0.25337   0.00000  Uiso   1.00
F457   F     0.32251   0.71861   0.15054   0.00000  Uiso   1.00
F458   F     0.26932   0.76582   0.17224   0.00000  Uiso   1.00
F459   F     0.36944   0.74482   0.24092   0.00000  Uiso   1.00
C460   C     0.25723   0.66470   0.19119   0.00000  Uiso   1.00
C461   C     0.28233   0.70110   0.21852   0.00000  Uiso   1.00
F462   F     0.23301   0.68513   0.15698   0.00000  Uiso   1.00
H463   H     0.30895   0.68478   0.23963   0.00000  Uiso   1.00
F464   F     0.28850   0.63660   0.17124   0.00000  Uiso   1.00
H465   H     0.25909   0.71773   0.24311   0.00000  Uiso   1.00
C466   C     0.24310   0.61667   0.26300   0.00000  Uiso   1.00
C467   C     0.22314   0.63499   0.21874   0.00000  Uiso   1.00
F468   F     0.28707   0.60307   0.25655   0.00000  Uiso   1.00
H469   H     0.19189   0.65458   0.22651   0.00000  Uiso   1.00
F470   F     0.24496   0.65189   0.29349   0.00000  Uiso   1.00
H471   H     0.21233   0.60669   0.19633   0.00000  Uiso   1.00
C472   C     0.22177   0.56871   0.34218   0.00000  Uiso   1.00
C473   C     0.21387   0.57351   0.28610   0.00000  Uiso   1.00
Cl474  Cl    0.22896   0.52097   0.25942   0.00000  Uiso   1.00
F475   F     0.21977   0.61097   0.36156   0.00000  Uiso   1.00
F476   F     0.26487   0.55290   0.34998   0.00000  Uiso   1.00
F477   F     0.16854   0.57813   0.27690   0.00000  Uiso   1.00
C478   C     0.20154   0.52491   0.41422   0.00000  Uiso   1.00
C479   C     0.18700   0.53796   0.36562   0.00000  Uiso   1.00
F480   F     0.22326   0.56065   0.43424   0.00000  Uiso   1.00
H481   H     0.15342   0.55510   0.36635   0.00000  Uiso   1.00
F482   F     0.16284   0.51694   0.43911   0.00000  Uiso   1.00
H483   H     0.18169   0.50654   0.34557   0.00000  Uiso   1.00
C484   C     0.26154   0.48017   0.45789   0.00000  Uiso   1.00
C485   C     0.23126   0.48244   0.41589   0.00000  Uiso   1.00
F486   F     0.29434   0.51316   0.45463   0.00000  Uiso   1.00
H487   H     0.20953   0.45177   0.41308   0.00000  Uiso   1.00
F488   F     0.23682   0.48912   0.49625   0.00000  Uiso   1.00
H489   H     0.25371   0.48103   0.38575   0.00000  Uiso   1.00
H490   H     0.31785   0.46223   0.52495   0.00000  Uiso   1.00
C491   C     0.32495   0.43801   0.49697   0.00000  Uiso   1.00
C492   C     0.28452   0.43410   0.46372   0.00000  Uiso   1.00
F493   F     0.33392   0.39651   0.51587   0.00000  Uiso   1.00
H494   H     0.25912   0.40911   0.47599   0.00000  Uiso   1.00
F495   F     0.36299   0.45174   0.47417   0.00000  Uiso   1.00
H496   H     0.29733   0.42117   0.43078   0.00000  Uiso   1.00
C497   C    -0.11459   0.79426   0.59656   0.00000  Uiso   1.00
C498   C    -0.13932   0.82622   0.63765   0.00000  Uiso   1.00
Cl499  Cl   -0.11163   0.82167   0.69132   0.00000  Uiso   1.00
H500   H    -0.17452   0.81372   0.64217   0.00000  Uiso   1.00
F501   F    -0.15032   0.77868   0.57007   0.00000  Uiso   1.00
F502   F    -0.09648   0.75580   0.61565   0.00000  Uiso   1.00
F503   F    -0.13996   0.87095   0.62595   0.00000  Uiso   1.00
C504   C    -0.03734   0.83926   0.59599   0.00000  Uiso   1.00
C505   C    -0.08083   0.81777   0.56681   0.00000  Uiso   1.00
Cl506  Cl   -0.10685   0.86228   0.53384   0.00000  Uiso   1.00
F507   F    -0.03069   0.81291   0.63384   0.00000  Uiso   1.00
F508   F    -0.04815   0.88144   0.61244   0.00000  Uiso   1.00
F509   F    -0.06373   0.78817   0.53500   0.00000  Uiso   1.00
C510   C     0.05233   0.86228   0.60051   0.00000  Uiso   1.00
C511   C     0.01069   0.84257   0.56745   0.00000  Uiso   1.00
Cl512  Cl    0.00462   0.87902   0.51908   0.00000  Uiso   1.00
F513   F     0.04630   0.84719   0.64409   0.00000  Uiso   1.00
F514   F     0.04799   0.90870   0.60330   0.00000  Uiso   1.00
F515   F     0.02219   0.80115   0.55009   0.00000  Uiso   1.00
C516   C     0.11959   0.80183   0.61008   0.00000  Uiso   1.00
C517   C     0.10191   0.84853   0.58273   0.00000  Uiso   1.00
Cl518  Cl    0.14276   0.89288   0.59149   0.00000  Uiso   1.00
F519   F     0.08300   0.77351   0.61514   0.00000  Uiso   1.00
F520   F     0.13265   0.81422   0.65313   0.00000  Uiso   1.00
F521   F     0.10185   0.84023   0.53700   0.00000  Uiso   1.00
C522   C     0.16440   0.72845   0.60601   0.00000  Uiso   1.00
C523   C     0.15888   0.77655   0.58713   0.00000  Uiso   1.00
F524   F     0.15775   0.72895   0.65215   0.00000  Uiso   1.00
H525   H     0.15368   0.77498   0.54986   0.00000  Uiso   1.00
F526   F     0.13154   0.70099   0.58765   0.00000  Uiso   1.00
H527   H     0.19057   0.79643   0.59176   0.00000  Uiso   1.00
C528   C     0.22572   0.70465   0.54771   0.00000  Uiso   1.00
C529   C     0.21137   0.70578   0.59752   0.00000  Uiso   1.00
F530   F     0.18908   0.70852   0.51935   0.00000  Uiso   1.00
H531   H     0.23842   0.72209   0.61806   0.00000  Uiso   1.00
F532   F     0.25177   0.74249   0.53944   0.00000  Uiso   1.00
H533   H     0.20843   0.67060   0.61082   0.00000  Uiso   1.00
C534   C     0.28370   0.66581   0.48580   0.00000  Uiso   1.00
C535   C     0.25497   0.65799   0.53330   0.00000  Uiso   1.00
Cl536  Cl    0.21632   0.61134   0.52771   0.00000  Uiso   1.00
F537   F     0.31122   0.70316   0.49062   0.00000  Uiso   1.00
F538   F     0.25315   0.67634   0.45221   0.00000  Uiso   1.00
F539   F     0.28340   0.64556   0.56786   0.00000  Uiso   1.00
C540   C     0.34482   0.63594   0.43217   0.00000  Uiso   1.00
C541   C     0.31253   0.62506   0.47130   0.00000  Uiso   1.00
F542   F     0.32585   0.66708   0.40361   0.00000  Uiso   1.00
H543   H     0.33222   0.61117   0.50025   0.00000  Uiso   1.00
F544   F     0.38303   0.65584   0.45045   0.00000  Uiso   1.00
H545   H     0.28925   0.59723   0.46141   0.00000  Uiso   1.00
C546   C     0.37181   0.60308   0.35652   0.00000  Uiso   1.00
C547   C     0.35991   0.59371   0.40611   0.00000  Uiso   1.00
F548   F     0.33281   0.61419   0.33371   0.00000  Uiso   1.00
H549   H     0.38859   0.57730   0.42422   0.00000  Uiso   1.00
F550   F     0.40023   0.63981   0.35323   0.00000  Uiso   1.00
H551   H     0.33256   0.56782   0.40619   0.00000  Uiso   1.00
H552   H     0.36838   0.58610   0.26670   0.00000  Uiso   1.00
C553   C     0.37758   0.55429   0.28459   0.00000  Uiso   1.00
C554   C     0.39460   0.56243   0.33375   0.00000  Uiso   1.00
F555   F     0.41078   0.53338   0.25962   0.00000  Uiso   1.00
H556   H     0.43196   0.56712   0.33481   0.00000  Uiso   1.00
F557   F     0.34094   0.52566   0.28553   0.00000  Uiso   1.00
H558   H     0.38749   0.53096   0.35321   0.00000  Uiso   1.00
C559   C     0.14275   0.41231   0.28087   0.00000  Uiso   1.00
C560   C     0.15544   0.37867   0.24576   0.00000  Uiso   1.00
Cl561  Cl    0.10973   0.36346   0.20840   0.00000  Uiso   1.00
H562   H     0.16690   0.34623   0.26104   0.00000  Uiso   1.00
F563   F     0.12714   0.45117   0.25985   0.00000  Uiso   1.00
F564   F     0.18033   0.42597   0.30523   0.00000  Uiso   1.00
F565   F     0.19052   0.39467   0.21940   0.00000  Uiso   1.00
C566   C     0.09228   0.43690   0.35404   0.00000  Uiso   1.00
C567   C     0.10432   0.39500   0.31767   0.00000  Uiso   1.00
Cl568  Cl    0.12512   0.34667   0.34826   0.00000  Uiso   1.00
F569   F     0.09636   0.47801   0.33251   0.00000  Uiso   1.00
F570   F     0.12588   0.43746   0.38653   0.00000  Uiso   1.00
F571   F     0.06626   0.38011   0.29619   0.00000  Uiso   1.00
C572   C     0.00625   0.46247   0.34526   0.00000  Uiso   1.00
C573   C     0.04303   0.43291   0.37675   0.00000  Uiso   1.00
Cl574  Cl    0.04276   0.45468   0.43363   0.00000  Uiso   1.00
F575   F     0.01777   0.45644   0.30048   0.00000  Uiso   1.00
F576   F     0.01302   0.50792   0.35338   0.00000  Uiso   1.00
F577   F     0.02937   0.38868   0.37950   0.00000  Uiso   1.00
C578   C    -0.06189   0.41065   0.31438   0.00000  Uiso   1.00
C579   C    -0.04589   0.44902   0.35308   0.00000  Uiso   1.00
Cl580  Cl   -0.08237   0.49768   0.34889   0.00000  Uiso   1.00
F581   F    -0.02777   0.37920   0.31078   0.00000  Uiso   1.00
F582   F    -0.06463   0.43168   0.27292   0.00000  Uiso   1.00
F583   F    -0.05245   0.43122   0.39553   0.00000  Uiso   1.00
C584   C    -0.11396   0.34403   0.29656   0.00000  Uiso   1.00
C585   C    -0.10717   0.38729   0.32444   0.00000  Uiso   1.00
F586   F    -0.09465   0.34813   0.25450   0.00000  Uiso   1.00
H587   H    -0.11062   0.37902   0.36104   0.00000  Uiso   1.00
F588   F    -0.09151   0.30931   0.31814   0.00000  Uiso   1.00
H589   H    -0.13473   0.41207   0.31752   0.00000  Uiso   1.00
C590   C    -0.18226   0.29848   0.32635   0.00000  Uiso   1.00
C591   C    -0.16438   0.33150   0.29043   0.00000  Uiso   1.00
F592   F    -0.16796   0.25542   0.31562   0.00000  Uiso   1.00
H593   H    -0.18476   0.36315   0.29105   0.00000  Uiso   1.00
F594   F    -0.16314   0.30853   0.36770   0.00000  Uiso   1.00
H595   H    -0.17017   0.31725   0.25598   0.00000  Uiso   1.00
C596   C    -0.24972   0.32888   0.37066   0.00000  Uiso   1.00
C597   C    -0.23722   0.29910   0.33122   0.00000  Uiso   1.00
Cl598  Cl   -0.25988   0.24266   0.33784   0.00000  Uiso   1.00
F599   F    -0.29414   0.34326   0.36590   0.00000  Uiso   1.00
F600   F    -0.22334   0.36736   0.36978   0.00000  Uiso   1.00
F601   F    -0.25611   0.31578   0.29189   0.00000  Uiso   1.00
C602   C    -0.24183   0.34139   0.45663   0.00000  Uiso   1.00
C603   C    -0.24653   0.30653   0.41778   0.00000  Uiso   1.00
F604   F    -0.26423   0.38061   0.44624   0.00000  Uiso   1.00
H605   H    -0.27716   0.28532   0.42360   0.00000  Uiso   1.00
F606   F    -0.26323   0.32335   0.49412   0.00000  Uiso   1.00
H607   H    -0.21771   0.28238   0.42006   0.00000  Uiso   1.00
C608   C    -0.18581   0.39368   0.50004   0.00000  Uiso   1.00
C609   C    -0.19244   0.35131   0.46905   0.00000  Uiso   1.00
F610   F    -0.14192   0.39217   0.51580   0.00000  Uiso   1.00
H611   H    -0.17780   0.32076   0.48559   0.00000  Uiso   1.00
F612   F    -0.18978   0.43183   0.47365   0.00000  Uiso   1.00
H613   H    -0.17190   0.35719   0.43801   0.00000  Uiso   1.00
H614   H    -0.23307   0.44404   0.59605   0.00000  Uiso   1.00
C615   C    -0.20405   0.43297   0.57474   0.00000  Uiso   1.00
C616   C    -0.21852   0.39722   0.54018   0.00000  Uiso   1.00
F617   F    -0.17176   0.41511   0.60312   0.00000  Uiso   1.00
H618   H    -0.25276   0.40561   0.52715   0.00000  Uiso   1.00
F619   F    -0.18586   0.47038   0.55434   0.00000  Uiso   1.00
H620   H    -0.22247   0.36411   0.55771   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1     C2      1.666   .     S
C1     C9      1.593   .     S
C1     F5      1.366   .     S
C1     F6      1.363   .     S
C2     H4      1.101   .     S
C2     F7      1.355   .     S
C2     Cl3     1.775   .     S
C8     C9      1.660   .     S
C8     C15     1.597   .     S
C8     F11     1.363   .     S
C8     F12     1.365   .     S
C9     F13     1.359   .     S
C9     Cl10    1.785   .     S
C14    C21     1.655   .     S
C14    C15     1.656   .     S
C14    F17     1.361   .     S
C14    F18     1.364   .     S
C15    F19     1.358   .     S
C15    Cl16    1.783   .     S
C20    C27     1.521   .     S
C20    C21     1.650   .     S
C20    F23     1.361   .     S
C20    F24     1.364   .     S
C21    F25     1.358   .     S
C21    Cl22    1.780   .     S
C26    C33     1.531   .     S
C26    C27     1.518   .     S
C26    F28     1.357   .     S
C26    F30     1.367   .     S
C27    H31     1.103   .     S
C27    H29     1.102   .     S
C32    C33     1.532   .     S
C32    C39     1.666   .     S
C32    F34     1.368   .     S
C32    F36     1.358   .     S
C33    H37     1.102   .     S
C33    H35     1.102   .     S
C38    C45     1.520   .     S
C38    C39     1.665   .     S
C38    F41     1.362   .     S
C38    F42     1.360   .     S
C39    F43     1.360   .     S
C39    Cl40    1.780   .     S
C44    C51     1.542   .     S
C44    C45     1.518   .     S
C44    F46     1.372   .     S
C44    F48     1.356   .     S
C45    H49     1.103   .     S
C45    H47     1.102   .     S
C50    C58     1.515   .     S
C50    C51     1.516   .     S
C50    F52     1.358   .     S
C50    F54     1.368   .     S
C51    H55     1.103   .     S
C51    H53     1.102   .     S
H56    C57     1.102   .     S
C57    C58     1.531   .     S
C57    F59     1.358   .     S
C57    F61     1.360   .     S
C58    H62     1.103   .     S
C58    H60     1.099   .     S
C63    C64     1.673   .     S
C63    C71     1.589   .     S
C63    F67     1.365   .     S
C63    F68     1.362   .     S
C64    H66     1.100   .     S
C64    F69     1.355   .     S
C64    Cl65    1.774   .     S
C70    C71     1.657   .     S
C70    C77     1.657   .     S
C70    F73     1.362   .     S
C70    F74     1.363   .     S
C71    F75     1.358   .     S
C71    Cl72    1.781   .     S
C76    C83     1.587   .     S
C76    C77     1.661   .     S
C76    F79     1.361   .     S
C76    F80     1.364   .     S
C77    F81     1.355   .     S
C77    Cl78    1.781   .     S
C82    C89     1.531   .     S
C82    C83     1.669   .     S
C82    F85     1.362   .     S
C82    F86     1.367   .     S
C83    F87     1.357   .     S
C83    Cl84    1.781   .     S
C88    C95     1.548   .     S
C88    C89     1.520   .     S
C88    F90     1.360   .     S
C88    F92     1.366   .     S
C89    H93     1.102   .     S
C89    H91     1.102   .     S
C94    C95     1.519   .     S
C94    C101    1.664   .     S
C94    F96     1.368   .     S
C94    F98     1.359   .     S
C95    H99     1.102   .     S
C95    H97     1.102   .     S
C100   C107    1.518   .     S
C100   C101    1.643   .     S
C100   F103    1.361   .     S
C100   F104    1.365   .     S
C101   F105    1.358   .     S
C101   Cl102   1.779   .     S
C106   C113    1.521   .     S
C106   C107    1.556   .     S
C106   F108    1.364   .     S
C106   F110    1.366   .     S
C107   H111    1.103   .     S
C107   H109    1.102   .     S
C112   C120    1.517   .     S
C112   C113    1.519   .     S
C112   F114    1.359   .     S
C112   F116    1.367   .     S
C113   H117    1.101   .     S
C113   H115    1.102   .     S
H118   C119    1.102   .     S
C119   C120    1.536   .     S
C119   F121    1.359   .     S
C119   F123    1.359   .     S
C120   H124    1.101   .     S
C120   H122    1.102   .     S
C125   C126    1.656   .     S
C125   C133    1.652   .     S
C125   F129    1.362   .     S
C125   F130    1.366   .     S
C126   H128    1.100   .     S
C126   F131    1.354   .     S
C126   Cl127   1.775   .     S
C132   C133    1.606   .     S
C132   C139    1.636   .     S
C132   F135    1.363   .     S
C132   F136    1.362   .     S
C133   F137    1.356   .     S
C133   Cl134   1.780   .     S
C138   C145    1.616   .     S
C138   C139    1.490   .     S
C138   F141    1.370   .     S
C138   F142    1.369   .     S
C139   F143    1.367   .     S
C139   Cl140   1.788   .     S
C144   C151    1.518   .     S
C144   C145    1.647   .     S
C144   F147    1.364   .     S
C144   F148    1.358   .     S
C145   F149    1.359   .     S
C145   Cl146   1.782   .     S
C150   C157    1.517   .     S
C150   C151    1.514   .     S
C150   F152    1.357   .     S
C150   F154    1.361   .     S
C151   H155    1.104   .     S
C151   H153    1.101   .     S
C156   C157    1.517   .     S
C156   C163    1.654   .     S
C156   F158    1.358   .     S
C156   F160    1.365   .     S
C157   H161    1.103   .     S
C157   H159    1.104   .     S
C162   C169    1.519   .     S
C162   C163    1.662   .     S
C162   F165    1.364   .     S
C162   F166    1.360   .     S
C163   F167    1.360   .     S
C163   Cl164   1.776   .     S
C168   C175    1.517   .     S
C168   C169    1.518   .     S
C168   F170    1.365   .     S
C168   F172    1.355   .     S
C169   H173    1.102   .     S
C169   H171    1.103   .     S
C174   C182    1.548   .     S
C174   C175    1.519   .     S
C174   F176    1.363   .     S
C174   F178    1.364   .     S
C175   H179    1.102   .     S
C175   H177    1.102   .     S
H180   C181    1.102   .     S
C181   C182    1.514   .     S
C181   F183    1.356   .     S
C181   F185    1.361   .     S
C182   H186    1.102   .     S
C182   H184    1.102   .     S
C187   C188    1.467   .     S
C187   C195    1.657   .     S
C187   F191    1.366   .     S
C187   F192    1.371   .     S
C188   H190    1.102   .     S
C188   F193    1.364   .     S
C188   Cl189   1.787   .     S
C194   C195    1.646   .     S
C194   C201    1.655   .     S
C194   F197    1.362   .     S
C194   F198    1.366   .     S
C195   F199    1.353   .     S
C195   Cl196   1.779   .     S
C200   C207    1.650   .     S
C200   C201    1.604   .     S
C200   F203    1.364   .     S
C200   F204    1.365   .     S
C201   F205    1.357   .     S
C201   Cl202   1.776   .     S
C206   C213    1.521   .     S
C206   C207    1.647   .     S
C206   F209    1.359   .     S
C206   F210    1.365   .     S
C207   F211    1.358   .     S
C207   Cl208   1.780   .     S
C212   C219    1.519   .     S
C212   C213    1.518   .     S
C212   F214    1.360   .     S
C212   F216    1.360   .     S
C213   H217    1.102   .     S
C213   H215    1.103   .     S
C218   C219    1.521   .     S
C218   C225    1.662   .     S
C218   F220    1.359   .     S
C218   F222    1.363   .     S
C219   H223    1.103   .     S
C219   H221    1.101   .     S
C224   C231    1.519   .     S
C224   C225    1.660   .     S
C224   F227    1.366   .     S
C224   F228    1.359   .     S
C225   F229    1.360   .     S
C225   Cl226   1.780   .     S
C230   C237    1.522   .     S
C230   C231    1.518   .     S
C230   F232    1.363   .     S
C230   F234    1.362   .     S
C231   H235    1.102   .     S
C231   H233    1.101   .     S
C236   C244    1.518   .     S
C236   C237    1.535   .     S
C236   F238    1.368   .     S
C236   F240    1.361   .     S
C237   H241    1.103   .     S
C237   H239    1.102   .     S
H242   C243    1.102   .     S
C243   C244    1.517   .     S
C243   F245    1.363   .     S
C243   F247    1.356   .     S
C244   H248    1.102   .     S
C244   H246    1.101   .     S
C249   C250    1.666   .     S
C249   C257    1.655   .     S
C249   F253    1.368   .     S
C249   F254    1.361   .     S
C250   H252    1.101   .     S
C250   F255    1.355   .     S
C250   Cl251   1.772   .     S
C256   C257    1.596   .     S
C256   C263    1.664   .     S
C256   F259    1.364   .     S
C256   F260    1.361   .     S
C257   F261    1.359   .     S
C257   Cl258   1.779   .     S
C262   C269    1.489   .     S
C262   C263    1.676   .     S
C262   F265    1.371   .     S
C262   F266    1.365   .     S
C263   F267    1.353   .     S
C263   Cl264   1.777   .     S
C268   C275    1.521   .     S
C268   C269    1.665   .     S
C268   F271    1.360   .     S
C268   F272    1.364   .     S
C269   F273    1.367   .     S
C269   Cl270   1.788   .     S
C274   C281    1.521   .     S
C274   C275    1.520   .     S
C274   F276    1.358   .     S
C274   F278    1.367   .     S
C275   H279    1.103   .     S
C275   H277    1.102   .     S
C280   C281    1.528   .     S
C280   C287    1.491   .     S
C280   F282    1.368   .     S
C280   F284    1.370   .     S
C281   H285    1.103   .     S
C281   H283    1.103   .     S
C286   C293    1.520   .     S
C286   C287    1.667   .     S
C286   F289    1.365   .     S
C286   F290    1.360   .     S
C287   F291    1.365   .     S
C287   Cl288   1.790   .     S
C292   C299    1.517   .     S
C292   C293    1.518   .     S
C292   F294    1.367   .     S
C292   F296    1.354   .     S
C293   H297    1.103   .     S
C293   H295    1.104   .     S
C298   C306    1.517   .     S
C298   C299    1.545   .     S
C298   F300    1.362   .     S
C298   F302    1.367   .     S
C299   H303    1.103   .     S
C299   H301    1.103   .     S
H304   C305    1.102   .     S
C305   C306    1.540   .     S
C305   F307    1.359   .     S
C305   F309    1.360   .     S
C306   H310    1.102   .     S
C306   H308    1.101   .     S
C311   C312    1.664   .     S
C311   C319    1.596   .     S
C311   F315    1.365   .     S
C311   F316    1.363   .     S
C312   H314    1.101   .     S
C312   F317    1.355   .     S
C312   Cl313   1.775   .     S
C318   C319    1.656   .     S
C318   C325    1.659   .     S
C318   F321    1.362   .     S
C318   F322    1.363   .     S
C319   F323    1.356   .     S
C319   Cl320   1.783   .     S
C324   C331    1.651   .     S
C324   C325    1.490   .     S
C324   F327    1.371   .     S
C324   F328    1.368   .     S
C325   F329    1.365   .     S
C325   Cl326   1.788   .     S
C330   C337    1.522   .     S
C330   C331    1.658   .     S
C330   F333    1.369   .     S
C330   F334    1.358   .     S
C331   F335    1.354   .     S
C331   Cl332   1.779   .     S
C336   C343    1.521   .     S
C336   C337    1.519   .     S
C336   F338    1.368   .     S
C336   F340    1.354   .     S
C337   H341    1.102   .     S
C337   H339    1.102   .     S
C342   C343    1.528   .     S
C342   C349    1.490   .     S
C342   F344    1.362   .     S
C342   F346    1.377   .     S
C343   H347    1.101   .     S
C343   H345    1.103   .     S
C348   C355    1.520   .     S
C348   C349    1.664   .     S
C348   F351    1.358   .     S
C348   F352    1.368   .     S
C349   F353    1.366   .     S
C349   Cl350   1.788   .     S
C354   C361    1.517   .     S
C354   C355    1.516   .     S
C354   F356    1.362   .     S
C354   F358    1.363   .     S
C355   H359    1.102   .     S
C355   H357    1.103   .     S
C360   C368    1.544   .     S
C360   C361    1.519   .     S
C360   F362    1.360   .     S
C360   F364    1.371   .     S
C361   H365    1.102   .     S
C361   H363    1.102   .     S
H366   C367    1.101   .     S
C367   C368    1.512   .     S
C367   F369    1.362   .     S
C367   F371    1.356   .     S
C368   H372    1.102   .     S
C368   H370    1.103   .     S
C373   C374    1.645   .     S
C373   C381    1.649   .     S
C373   F377    1.365   .     S
C373   F378    1.362   .     S
C374   H376    1.100   .     S
C374   F379    1.356   .     S
C374   Cl375   1.774   .     S
C380   C381    1.655   .     S
C380   C387    1.600   .     S
C380   F383    1.364   .     S
C380   F384    1.363   .     S
C381   F385    1.355   .     S
C381   Cl382   1.781   .     S
C386   C393    1.594   .     S
C386   C387    1.665   .     S
C386   F389    1.365   .     S
C386   F390    1.361   .     S
C387   F391    1.359   .     S
C387   Cl388   1.783   .     S
C392   C399    1.520   .     S
C392   C393    1.666   .     S
C392   F395    1.360   .     S
C392   F396    1.367   .     S
C393   F397    1.360   .     S
C393   Cl394   1.778   .     S
C398   C405    1.515   .     S
C398   C399    1.522   .     S
C398   F400    1.358   .     S
C398   F402    1.369   .     S
C399   H403    1.101   .     S
C399   H401    1.103   .     S
C404   C405    1.547   .     S
C404   C411    1.664   .     S
C404   F406    1.373   .     S
C404   F408    1.362   .     S
C405   H409    1.101   .     S
C405   H407    1.102   .     S
C410   C417    1.547   .     S
C410   C411    1.630   .     S
C410   F413    1.364   .     S
C410   F414    1.372   .     S
C411   F415    1.352   .     S
C411   Cl412   1.782   .     S
C416   C423    1.520   .     S
C416   C417    1.516   .     S
C416   F418    1.355   .     S
C416   F420    1.363   .     S
C417   H421    1.104   .     S
C417   H419    1.102   .     S
C422   C430    1.518   .     S
C422   C423    1.516   .     S
C422   F424    1.360   .     S
C422   F426    1.362   .     S
C423   H427    1.103   .     S
C423   H425    1.104   .     S
H428   C429    1.102   .     S
C429   C430    1.528   .     S
C429   F431    1.362   .     S
C429   F433    1.357   .     S
C430   H434    1.100   .     S
C430   H432    1.102   .     S
C435   C436    1.467   .     S
C435   C443    1.659   .     S
C435   F439    1.366   .     S
C435   F440    1.370   .     S
C436   H438    1.102   .     S
C436   F441    1.364   .     S
C436   Cl437   1.787   .     S
C442   C443    1.644   .     S
C442   C449    1.659   .     S
C442   F445    1.360   .     S
C442   F446    1.365   .     S
C443   F447    1.355   .     S
C443   Cl444   1.780   .     S
C448   C455    1.650   .     S
C448   C449    1.656   .     S
C448   F451    1.361   .     S
C448   F452    1.363   .     S
C449   F453    1.354   .     S
C449   Cl450   1.779   .     S
C454   C461    1.522   .     S
C454   C455    1.663   .     S
C454   F457    1.357   .     S
C454   F458    1.367   .     S
C455   F459    1.357   .     S
C455   Cl456   1.782   .     S
C460   C467    1.549   .     S
C460   C461    1.520   .     S
C460   F462    1.364   .     S
C460   F464    1.361   .     S
C461   H465    1.103   .     S
C461   H463    1.103   .     S
C466   C467    1.518   .     S
C466   C473    1.668   .     S
C466   F468    1.359   .     S
C466   F470    1.363   .     S
C467   H471    1.102   .     S
C467   H469    1.103   .     S
C472   C479    1.521   .     S
C472   C473    1.662   .     S
C472   F475    1.361   .     S
C472   F476    1.362   .     S
C473   F477    1.360   .     S
C473   Cl474   1.779   .     S
C478   C485    1.517   .     S
C478   C479    1.532   .     S
C478   F480    1.356   .     S
C478   F482    1.366   .     S
C479   H483    1.101   .     S
C479   H481    1.103   .     S
C484   C492    1.516   .     S
C484   C485    1.516   .     S
C484   F486    1.364   .     S
C484   F488    1.360   .     S
C485   H489    1.100   .     S
C485   H487    1.102   .     S
H490   C491    1.102   .     S
C491   C492    1.536   .     S
C491   F493    1.359   .     S
C491   F495    1.358   .     S
C492   H496    1.101   .     S
C492   H494    1.102   .     S
C497   C498    1.686   .     S
C497   C505    1.485   .     S
C497   F501    1.378   .     S
C497   F502    1.363   .     S
C498   H500    1.100   .     S
C498   F503    1.352   .     S
C498   Cl499   1.771   .     S
C504   C505    1.656   .     S
C504   C511    1.637   .     S
C504   F507    1.363   .     S
C504   F508    1.361   .     S
C505   F509    1.366   .     S
C505   Cl506   1.790   .     S
C510   C517    1.592   .     S
C510   C511    1.658   .     S
C510   F513    1.361   .     S
C510   F514    1.366   .     S
C511   F515    1.356   .     S
C511   Cl512   1.780   .     S
C516   C523    1.522   .     S
C516   C517    1.666   .     S
C516   F519    1.361   .     S
C516   F520    1.365   .     S
C517   F521    1.359   .     S
C517   Cl518   1.782   .     S
C522   C529    1.546   .     S
C522   C523    1.520   .     S
C522   F524    1.364   .     S
C522   F526    1.363   .     S
C523   H527    1.103   .     S
C523   H525    1.102   .     S
C528   C529    1.517   .     S
C528   C535    1.665   .     S
C528   F530    1.360   .     S
C528   F532    1.366   .     S
C529   H533    1.103   .     S
C529   H531    1.102   .     S
C534   C541    1.521   .     S
C534   C535    1.640   .     S
C534   F537    1.364   .     S
C534   F538    1.363   .     S
C535   F539    1.358   .     S
C535   Cl536   1.779   .     S
C540   C547    1.517   .     S
C540   C541    1.518   .     S
C540   F542    1.355   .     S
C540   F544    1.369   .     S
C541   H545    1.100   .     S
C541   H543    1.102   .     S
C546   C554    1.517   .     S
C546   C547    1.517   .     S
C546   F548    1.361   .     S
C546   F550    1.362   .     S
C547   H551    1.102   .     S
C547   H549    1.102   .     S
H552   C553    1.101   .     S
C553   C554    1.540   .     S
C553   F555    1.360   .     S
C553   F557    1.360   .     S
C554   H558    1.102   .     S
C554   H556    1.102   .     S
C559   C560    1.470   .     S
C559   C567    1.637   .     S
C559   F563    1.371   .     S
C559   F564    1.370   .     S
C560   H562    1.101   .     S
C560   F565    1.366   .     S
C560   Cl561   1.783   .     S
C566   C567    1.661   .     S
C566   C573    1.590   .     S
C566   F569    1.363   .     S
C566   F570    1.367   .     S
C567   F571    1.350   .     S
C567   Cl568   1.780   .     S
C572   C579    1.592   .     S
C572   C573    1.659   .     S
C572   F575    1.364   .     S
C572   F576    1.365   .     S
C573   F577    1.357   .     S
C573   Cl574   1.781   .     S
C578   C585    1.519   .     S
C578   C579    1.661   .     S
C578   F581    1.361   .     S
C578   F582    1.362   .     S
C579   F583    1.360   .     S
C579   Cl580   1.783   .     S
C584   C591    1.530   .     S
C584   C585    1.519   .     S
C584   F586    1.359   .     S
C584   F588    1.364   .     S
C585   H589    1.103   .     S
C585   H587    1.102   .     S
C590   C591    1.520   .     S
C590   C597    1.614   .     S
C590   F592    1.364   .     S
C590   F594    1.365   .     S
C591   H595    1.103   .     S
C591   H593    1.101   .     S
C596   C603    1.528   .     S
C596   C597    1.491   .     S
C596   F599    1.373   .     S
C596   F600    1.365   .     S
C597   F601    1.366   .     S
C597   Cl598   1.790   .     S
C602   C609    1.518   .     S
C602   C603    1.533   .     S
C602   F604    1.355   .     S
C602   F606    1.368   .     S
C603   H607    1.102   .     S
C603   H605    1.103   .     S
C608   C616    1.518   .     S
C608   C609    1.548   .     S
C608   F610    1.365   .     S
C608   F612    1.362   .     S
C609   H613    1.102   .     S
C609   H611    1.103   .     S
H614   C615    1.102   .     S
C615   C616    1.515   .     S
C615   F617    1.362   .     S
C615   F619    1.355   .     S
C616   H620    1.102   .     S
C616   H618    1.099   .     S
