#
#  structure available at: https://pubs.acs.org/doi/abs/10.1021/ja408959g
#
data_MOF_NU1000_Deria_Snurr_Hupp_Farja_JACS_2013_ja408959g
_audit_creation_date              2023-01-21
_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                    41.0465
_cell_length_b                    41.0465
_cell_length_c                    16.7920
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
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
O1     O     0.51862   0.09965   0.07719   0.00000  Uani   1.00
O2     O     0.46932   0.05467   0.15000   0.00000  Uani   1.00
C3     C     0.49231   0.21470   0.32237   0.00000  Uani   1.00
C4     C     0.49062   0.21498   0.40957   0.00000  Uani   1.00
C5     C     0.51410   0.15979   0.15892   0.00000  Uani   1.00
H6     H     0.53219   0.16769   0.10712   0.07200  Uiso   1.00
C7     C     0.49214   0.12086   0.17941   0.00000  Uani   1.00
C8     C     0.49331   0.09024   0.13339   0.00000  Uani   1.00
C9     C     0.46927   0.11433   0.24817   0.00000  Uani   1.00
H10    H     0.45115   0.08568   0.26795   0.09500  Uiso   1.00
C11    C     0.46934   0.14421   0.29393   0.00000  Uani   1.00
H12    H     0.45029   0.13608   0.34408   0.10100  Uiso   1.00
C13    C     0.49182   0.18333   0.27447   0.00000  Uani   1.00
C14    C     0.51322   0.18956   0.20322   0.00000  Uani   1.00
H15    H     0.53107   0.21812   0.18268   0.08200  Uiso   1.00
C16    C     0.49481   0.18869   0.45579   0.00000  Uiso   1.00
H17    H     0.83115   0.49874   0.57180   0.00000  Uiso   1.00
O18    O     0.90035   0.41897   0.07719   0.00000  Uani   1.00
O19    O     0.94533   0.41465   0.15000   0.00000  Uani   1.00
C20    C     0.78530   0.27761   0.32237   0.00000  Uani   1.00
C21    C     0.78502   0.27564   0.40957   0.00000  Uani   1.00
C22    C     0.84021   0.35431   0.15892   0.00000  Uani   1.00
H23    H     0.83231   0.36450   0.10712   0.07200  Uiso   1.00
C24    C     0.87914   0.37128   0.17941   0.00000  Uani   1.00
C25    C     0.90976   0.40307   0.13339   0.00000  Uani   1.00
C26    C     0.88567   0.35494   0.24817   0.00000  Uani   1.00
H27    H     0.91432   0.36547   0.26795   0.09500  Uiso   1.00
C28    C     0.85579   0.32513   0.29393   0.00000  Uani   1.00
H29    H     0.86392   0.31421   0.34408   0.10100  Uiso   1.00
C30    C     0.81667   0.30849   0.27447   0.00000  Uani   1.00
C31    C     0.81044   0.32366   0.20322   0.00000  Uani   1.00
H32    H     0.78188   0.31295   0.18268   0.08200  Uiso   1.00
C33    C     0.81131   0.30612   0.45579   0.00000  Uiso   1.00
H34    H     0.50126   0.33241   0.57180   0.00000  Uiso   1.00
O35    O     0.58103   0.48138   0.07719   0.00000  Uani   1.00
O36    O     0.58535   0.53068   0.15000   0.00000  Uani   1.00
C37    C     0.72239   0.50769   0.32237   0.00000  Uani   1.00
C38    C     0.72436   0.50938   0.40957   0.00000  Uani   1.00
C39    C     0.64569   0.48590   0.15892   0.00000  Uani   1.00
H40    H     0.63550   0.46781   0.10712   0.07200  Uiso   1.00
C41    C     0.62872   0.50786   0.17941   0.00000  Uani   1.00
C42    C     0.59693   0.50669   0.13339   0.00000  Uani   1.00
C43    C     0.64506   0.53073   0.24817   0.00000  Uani   1.00
H44    H     0.63453   0.54885   0.26795   0.09500  Uiso   1.00
C45    C     0.67487   0.53066   0.29393   0.00000  Uani   1.00
H46    H     0.68579   0.54971   0.34408   0.10100  Uiso   1.00
C47    C     0.69151   0.50818   0.27447   0.00000  Uani   1.00
C48    C     0.67634   0.48678   0.20322   0.00000  Uani   1.00
H49    H     0.68705   0.46893   0.18268   0.08200  Uiso   1.00
C50    C     0.69388   0.50519   0.45579   0.00000  Uiso   1.00
H51    H     0.66759   0.16885   0.57180   0.00000  Uiso   1.00
O52    O     0.48138   0.90035   0.07719   0.00000  Uani   1.00
O53    O     0.53068   0.94533   0.15000   0.00000  Uani   1.00
C54    C     0.50769   0.78530   0.32237   0.00000  Uani   1.00
C55    C     0.50938   0.78502   0.40957   0.00000  Uani   1.00
C56    C     0.48590   0.84021   0.15892   0.00000  Uani   1.00
H57    H     0.46781   0.83231   0.10712   0.07200  Uiso   1.00
C58    C     0.50786   0.87914   0.17941   0.00000  Uani   1.00
C59    C     0.50669   0.90976   0.13339   0.00000  Uani   1.00
C60    C     0.53073   0.88567   0.24817   0.00000  Uani   1.00
H61    H     0.54885   0.91432   0.26795   0.09500  Uiso   1.00
C62    C     0.53066   0.85579   0.29393   0.00000  Uani   1.00
H63    H     0.54971   0.86392   0.34408   0.10100  Uiso   1.00
C64    C     0.50818   0.81667   0.27447   0.00000  Uani   1.00
C65    C     0.48678   0.81044   0.20322   0.00000  Uani   1.00
H66    H     0.46893   0.78188   0.18268   0.08200  Uiso   1.00
C67    C     0.50519   0.81131   0.45579   0.00000  Uiso   1.00
H68    H     0.16885   0.50126   0.57180   0.00000  Uiso   1.00
O69    O     0.09965   0.58103   0.07719   0.00000  Uani   1.00
O70    O     0.05467   0.58535   0.15000   0.00000  Uani   1.00
C71    C     0.21470   0.72239   0.32237   0.00000  Uani   1.00
C72    C     0.21498   0.72436   0.40957   0.00000  Uani   1.00
C73    C     0.15979   0.64569   0.15892   0.00000  Uani   1.00
H74    H     0.16769   0.63550   0.10712   0.07200  Uiso   1.00
C75    C     0.12086   0.62872   0.17941   0.00000  Uani   1.00
C76    C     0.09024   0.59693   0.13339   0.00000  Uani   1.00
C77    C     0.11433   0.64506   0.24817   0.00000  Uani   1.00
H78    H     0.08568   0.63453   0.26795   0.09500  Uiso   1.00
C79    C     0.14421   0.67487   0.29393   0.00000  Uani   1.00
H80    H     0.13608   0.68579   0.34408   0.10100  Uiso   1.00
C81    C     0.18333   0.69151   0.27447   0.00000  Uani   1.00
C82    C     0.18956   0.67634   0.20322   0.00000  Uani   1.00
H83    H     0.21812   0.68705   0.18268   0.08200  Uiso   1.00
C84    C     0.18869   0.69388   0.45579   0.00000  Uiso   1.00
H85    H     0.49874   0.66759   0.57180   0.00000  Uiso   1.00
O86    O     0.41897   0.51862   0.07719   0.00000  Uani   1.00
O87    O     0.41465   0.46932   0.15000   0.00000  Uani   1.00
C88    C     0.27761   0.49231   0.32237   0.00000  Uani   1.00
C89    C     0.27564   0.49062   0.40957   0.00000  Uani   1.00
C90    C     0.35431   0.51410   0.15892   0.00000  Uani   1.00
H91    H     0.36450   0.53219   0.10712   0.07200  Uiso   1.00
C92    C     0.37128   0.49214   0.17941   0.00000  Uani   1.00
C93    C     0.40307   0.49331   0.13339   0.00000  Uani   1.00
C94    C     0.35494   0.46927   0.24817   0.00000  Uani   1.00
H95    H     0.36547   0.45115   0.26795   0.09500  Uiso   1.00
C96    C     0.32513   0.46934   0.29393   0.00000  Uani   1.00
H97    H     0.31421   0.45029   0.34408   0.10100  Uiso   1.00
C98    C     0.30849   0.49182   0.27447   0.00000  Uani   1.00
C99    C     0.32366   0.51322   0.20322   0.00000  Uani   1.00
H100   H     0.31295   0.53107   0.18268   0.08200  Uiso   1.00
C101   C     0.30612   0.49481   0.45579   0.00000  Uiso   1.00
H102   H     0.33241   0.83115   0.57180   0.00000  Uiso   1.00
O103   O     0.09965   0.51862   0.92281   0.00000  Uani   1.00
O104   O     0.05467   0.46932   0.85000   0.00000  Uani   1.00
C105   C     0.21470   0.49231   0.67763   0.00000  Uani   1.00
C106   C     0.21498   0.49062   0.59043   0.00000  Uani   1.00
C107   C     0.15979   0.51410   0.84108   0.00000  Uani   1.00
H108   H     0.16769   0.53219   0.89288   0.07200  Uiso   1.00
C109   C     0.12086   0.49214   0.82059   0.00000  Uani   1.00
C110   C     0.09024   0.49331   0.86661   0.00000  Uani   1.00
C111   C     0.11433   0.46927   0.75183   0.00000  Uani   1.00
H112   H     0.08568   0.45115   0.73205   0.09500  Uiso   1.00
C113   C     0.14421   0.46934   0.70607   0.00000  Uani   1.00
H114   H     0.13608   0.45029   0.65592   0.10100  Uiso   1.00
C115   C     0.18333   0.49182   0.72553   0.00000  Uani   1.00
C116   C     0.18956   0.51322   0.79678   0.00000  Uani   1.00
H117   H     0.21812   0.53107   0.81732   0.08200  Uiso   1.00
C118   C     0.18869   0.49481   0.54421   0.00000  Uiso   1.00
H119   H     0.49874   0.83115   0.42820   0.00000  Uiso   1.00
O120   O     0.41897   0.90035   0.92281   0.00000  Uani   1.00
O121   O     0.41465   0.94533   0.85000   0.00000  Uani   1.00
C122   C     0.27761   0.78530   0.67763   0.00000  Uani   1.00
C123   C     0.27564   0.78502   0.59043   0.00000  Uani   1.00
C124   C     0.35431   0.84021   0.84108   0.00000  Uani   1.00
H125   H     0.36450   0.83231   0.89288   0.07200  Uiso   1.00
C126   C     0.37128   0.87914   0.82059   0.00000  Uani   1.00
C127   C     0.40307   0.90976   0.86661   0.00000  Uani   1.00
C128   C     0.35494   0.88567   0.75183   0.00000  Uani   1.00
H129   H     0.36547   0.91432   0.73205   0.09500  Uiso   1.00
C130   C     0.32513   0.85579   0.70607   0.00000  Uani   1.00
H131   H     0.31421   0.86392   0.65592   0.10100  Uiso   1.00
C132   C     0.30849   0.81667   0.72553   0.00000  Uani   1.00
C133   C     0.32366   0.81044   0.79678   0.00000  Uani   1.00
H134   H     0.31295   0.78188   0.81732   0.08200  Uiso   1.00
C135   C     0.30612   0.81131   0.54421   0.00000  Uiso   1.00
H136   H     0.33241   0.50126   0.42820   0.00000  Uiso   1.00
O137   O     0.48138   0.58103   0.92281   0.00000  Uani   1.00
O138   O     0.53068   0.58535   0.85000   0.00000  Uani   1.00
C139   C     0.50769   0.72239   0.67763   0.00000  Uani   1.00
C140   C     0.50938   0.72436   0.59043   0.00000  Uani   1.00
C141   C     0.48590   0.64569   0.84108   0.00000  Uani   1.00
H142   H     0.46781   0.63550   0.89288   0.07200  Uiso   1.00
C143   C     0.50786   0.62872   0.82059   0.00000  Uani   1.00
C144   C     0.50669   0.59693   0.86661   0.00000  Uani   1.00
C145   C     0.53073   0.64506   0.75183   0.00000  Uani   1.00
H146   H     0.54885   0.63453   0.73205   0.09500  Uiso   1.00
C147   C     0.53066   0.67487   0.70607   0.00000  Uani   1.00
H148   H     0.54971   0.68579   0.65592   0.10100  Uiso   1.00
C149   C     0.50818   0.69151   0.72553   0.00000  Uani   1.00
C150   C     0.48678   0.67634   0.79678   0.00000  Uani   1.00
H151   H     0.46893   0.68705   0.81732   0.08200  Uiso   1.00
C152   C     0.50519   0.69388   0.54421   0.00000  Uiso   1.00
H153   H     0.16885   0.66759   0.42820   0.00000  Uiso   1.00
O154   O     0.90035   0.48138   0.92281   0.00000  Uani   1.00
O155   O     0.94533   0.53068   0.85000   0.00000  Uani   1.00
C156   C     0.78530   0.50769   0.67763   0.00000  Uani   1.00
C157   C     0.78502   0.50938   0.59043   0.00000  Uani   1.00
C158   C     0.84021   0.48590   0.84108   0.00000  Uani   1.00
H159   H     0.83231   0.46781   0.89288   0.07200  Uiso   1.00
C160   C     0.87914   0.50786   0.82059   0.00000  Uani   1.00
C161   C     0.90976   0.50669   0.86661   0.00000  Uani   1.00
C162   C     0.88567   0.53073   0.75183   0.00000  Uani   1.00
H163   H     0.91432   0.54885   0.73205   0.09500  Uiso   1.00
C164   C     0.85579   0.53066   0.70607   0.00000  Uani   1.00
H165   H     0.86392   0.54971   0.65592   0.10100  Uiso   1.00
C166   C     0.81667   0.50818   0.72553   0.00000  Uani   1.00
C167   C     0.81044   0.48678   0.79678   0.00000  Uani   1.00
H168   H     0.78188   0.46893   0.81732   0.08200  Uiso   1.00
C169   C     0.81131   0.50519   0.54421   0.00000  Uiso   1.00
H170   H     0.50126   0.16885   0.42820   0.00000  Uiso   1.00
O171   O     0.58103   0.09965   0.92281   0.00000  Uani   1.00
O172   O     0.58535   0.05467   0.85000   0.00000  Uani   1.00
C173   C     0.72239   0.21470   0.67763   0.00000  Uani   1.00
C174   C     0.72436   0.21498   0.59043   0.00000  Uani   1.00
C175   C     0.64569   0.15979   0.84108   0.00000  Uani   1.00
H176   H     0.63550   0.16769   0.89288   0.07200  Uiso   1.00
C177   C     0.62872   0.12086   0.82059   0.00000  Uani   1.00
C178   C     0.59693   0.09024   0.86661   0.00000  Uani   1.00
C179   C     0.64506   0.11433   0.75183   0.00000  Uani   1.00
H180   H     0.63453   0.08568   0.73205   0.09500  Uiso   1.00
C181   C     0.67487   0.14421   0.70607   0.00000  Uani   1.00
H182   H     0.68579   0.13608   0.65592   0.10100  Uiso   1.00
C183   C     0.69151   0.18333   0.72553   0.00000  Uani   1.00
C184   C     0.67634   0.18956   0.79678   0.00000  Uani   1.00
H185   H     0.68705   0.21812   0.81732   0.08200  Uiso   1.00
C186   C     0.69388   0.18869   0.54421   0.00000  Uiso   1.00
H187   H     0.66759   0.49874   0.42820   0.00000  Uiso   1.00
O188   O     0.51862   0.41897   0.92281   0.00000  Uani   1.00
O189   O     0.46932   0.41465   0.85000   0.00000  Uani   1.00
C190   C     0.49231   0.27761   0.67763   0.00000  Uani   1.00
C191   C     0.49062   0.27564   0.59043   0.00000  Uani   1.00
C192   C     0.51410   0.35431   0.84108   0.00000  Uani   1.00
H193   H     0.53219   0.36450   0.89288   0.07200  Uiso   1.00
C194   C     0.49214   0.37128   0.82059   0.00000  Uani   1.00
C195   C     0.49331   0.40307   0.86661   0.00000  Uani   1.00
C196   C     0.46927   0.35494   0.75183   0.00000  Uani   1.00
H197   H     0.45115   0.36547   0.73205   0.09500  Uiso   1.00
C198   C     0.46934   0.32513   0.70607   0.00000  Uani   1.00
H199   H     0.45029   0.31421   0.65592   0.10100  Uiso   1.00
C200   C     0.49182   0.30849   0.72553   0.00000  Uani   1.00
C201   C     0.51322   0.32366   0.79678   0.00000  Uani   1.00
H202   H     0.53107   0.31295   0.81732   0.08200  Uiso   1.00
C203   C     0.49481   0.30612   0.54421   0.00000  Uiso   1.00
H204   H     0.83115   0.33241   0.42820   0.00000  Uiso   1.00
O205   O     0.48138   0.90035   0.92281   0.00000  Uani   1.00
O206   O     0.53068   0.94533   0.85000   0.00000  Uani   1.00
C207   C     0.50769   0.78530   0.67763   0.00000  Uani   1.00
C208   C     0.50938   0.78502   0.59043   0.00000  Uani   1.00
C209   C     0.48590   0.84021   0.84108   0.00000  Uani   1.00
H210   H     0.46781   0.83231   0.89288   0.07200  Uiso   1.00
C211   C     0.50786   0.87914   0.82059   0.00000  Uani   1.00
C212   C     0.50669   0.90976   0.86661   0.00000  Uani   1.00
C213   C     0.53073   0.88567   0.75183   0.00000  Uani   1.00
H214   H     0.54885   0.91432   0.73205   0.09500  Uiso   1.00
C215   C     0.53066   0.85579   0.70607   0.00000  Uani   1.00
H216   H     0.54971   0.86392   0.65592   0.10100  Uiso   1.00
C217   C     0.50818   0.81667   0.72553   0.00000  Uani   1.00
C218   C     0.48678   0.81044   0.79678   0.00000  Uani   1.00
H219   H     0.46893   0.78188   0.81732   0.08200  Uiso   1.00
C220   C     0.50519   0.81131   0.54421   0.00000  Uiso   1.00
H221   H     0.16885   0.50126   0.42820   0.00000  Uiso   1.00
O222   O     0.09965   0.58103   0.92281   0.00000  Uani   1.00
O223   O     0.05467   0.58535   0.85000   0.00000  Uani   1.00
C224   C     0.21470   0.72239   0.67763   0.00000  Uani   1.00
C225   C     0.21498   0.72436   0.59043   0.00000  Uani   1.00
C226   C     0.15979   0.64569   0.84108   0.00000  Uani   1.00
H227   H     0.16769   0.63550   0.89288   0.07200  Uiso   1.00
C228   C     0.12086   0.62872   0.82059   0.00000  Uani   1.00
C229   C     0.09024   0.59693   0.86661   0.00000  Uani   1.00
C230   C     0.11433   0.64506   0.75183   0.00000  Uani   1.00
H231   H     0.08568   0.63453   0.73205   0.09500  Uiso   1.00
C232   C     0.14421   0.67487   0.70607   0.00000  Uani   1.00
H233   H     0.13608   0.68579   0.65592   0.10100  Uiso   1.00
C234   C     0.18333   0.69151   0.72553   0.00000  Uani   1.00
C235   C     0.18956   0.67634   0.79678   0.00000  Uani   1.00
H236   H     0.21812   0.68705   0.81732   0.08200  Uiso   1.00
C237   C     0.18869   0.69388   0.54421   0.00000  Uiso   1.00
H238   H     0.49874   0.66759   0.42820   0.00000  Uiso   1.00
O239   O     0.41897   0.51862   0.92281   0.00000  Uani   1.00
O240   O     0.41465   0.46932   0.85000   0.00000  Uani   1.00
C241   C     0.27761   0.49231   0.67763   0.00000  Uani   1.00
C242   C     0.27564   0.49062   0.59043   0.00000  Uani   1.00
C243   C     0.35431   0.51410   0.84108   0.00000  Uani   1.00
H244   H     0.36450   0.53219   0.89288   0.07200  Uiso   1.00
C245   C     0.37128   0.49214   0.82059   0.00000  Uani   1.00
C246   C     0.40307   0.49331   0.86661   0.00000  Uani   1.00
C247   C     0.35494   0.46927   0.75183   0.00000  Uani   1.00
H248   H     0.36547   0.45115   0.73205   0.09500  Uiso   1.00
C249   C     0.32513   0.46934   0.70607   0.00000  Uani   1.00
H250   H     0.31421   0.45029   0.65592   0.10100  Uiso   1.00
C251   C     0.30849   0.49182   0.72553   0.00000  Uani   1.00
C252   C     0.32366   0.51322   0.79678   0.00000  Uani   1.00
H253   H     0.31295   0.53107   0.81732   0.08200  Uiso   1.00
C254   C     0.30612   0.49481   0.54421   0.00000  Uiso   1.00
H255   H     0.33241   0.83115   0.42820   0.00000  Uiso   1.00
O256   O     0.51862   0.09965   0.92281   0.00000  Uani   1.00
O257   O     0.46932   0.05467   0.85000   0.00000  Uani   1.00
C258   C     0.49231   0.21470   0.67763   0.00000  Uani   1.00
C259   C     0.49062   0.21498   0.59043   0.00000  Uani   1.00
C260   C     0.51410   0.15979   0.84108   0.00000  Uani   1.00
H261   H     0.53219   0.16769   0.89288   0.07200  Uiso   1.00
C262   C     0.49214   0.12086   0.82059   0.00000  Uani   1.00
C263   C     0.49331   0.09024   0.86661   0.00000  Uani   1.00
C264   C     0.46927   0.11433   0.75183   0.00000  Uani   1.00
H265   H     0.45115   0.08568   0.73205   0.09500  Uiso   1.00
C266   C     0.46934   0.14421   0.70607   0.00000  Uani   1.00
H267   H     0.45029   0.13608   0.65592   0.10100  Uiso   1.00
C268   C     0.49182   0.18333   0.72553   0.00000  Uani   1.00
C269   C     0.51322   0.18956   0.79678   0.00000  Uani   1.00
H270   H     0.53107   0.21812   0.81732   0.08200  Uiso   1.00
C271   C     0.49481   0.18869   0.54421   0.00000  Uiso   1.00
H272   H     0.83115   0.49874   0.42820   0.00000  Uiso   1.00
O273   O     0.90035   0.41897   0.92281   0.00000  Uani   1.00
O274   O     0.94533   0.41465   0.85000   0.00000  Uani   1.00
C275   C     0.78530   0.27761   0.67763   0.00000  Uani   1.00
C276   C     0.78502   0.27564   0.59043   0.00000  Uani   1.00
C277   C     0.84021   0.35431   0.84108   0.00000  Uani   1.00
H278   H     0.83231   0.36450   0.89288   0.07200  Uiso   1.00
C279   C     0.87914   0.37128   0.82059   0.00000  Uani   1.00
C280   C     0.90976   0.40307   0.86661   0.00000  Uani   1.00
C281   C     0.88567   0.35494   0.75183   0.00000  Uani   1.00
H282   H     0.91432   0.36547   0.73205   0.09500  Uiso   1.00
C283   C     0.85579   0.32513   0.70607   0.00000  Uani   1.00
H284   H     0.86392   0.31421   0.65592   0.10100  Uiso   1.00
C285   C     0.81667   0.30849   0.72553   0.00000  Uani   1.00
C286   C     0.81044   0.32366   0.79678   0.00000  Uani   1.00
H287   H     0.78188   0.31295   0.81732   0.08200  Uiso   1.00
C288   C     0.81131   0.30612   0.54421   0.00000  Uiso   1.00
H289   H     0.50126   0.33241   0.42820   0.00000  Uiso   1.00
O290   O     0.58103   0.48138   0.92281   0.00000  Uani   1.00
O291   O     0.58535   0.53068   0.85000   0.00000  Uani   1.00
C292   C     0.72239   0.50769   0.67763   0.00000  Uani   1.00
C293   C     0.72436   0.50938   0.59043   0.00000  Uani   1.00
C294   C     0.64569   0.48590   0.84108   0.00000  Uani   1.00
H295   H     0.63550   0.46781   0.89288   0.07200  Uiso   1.00
C296   C     0.62872   0.50786   0.82059   0.00000  Uani   1.00
C297   C     0.59693   0.50669   0.86661   0.00000  Uani   1.00
C298   C     0.64506   0.53073   0.75183   0.00000  Uani   1.00
H299   H     0.63453   0.54885   0.73205   0.09500  Uiso   1.00
C300   C     0.67487   0.53066   0.70607   0.00000  Uani   1.00
H301   H     0.68579   0.54971   0.65592   0.10100  Uiso   1.00
C302   C     0.69151   0.50818   0.72553   0.00000  Uani   1.00
C303   C     0.67634   0.48678   0.79678   0.00000  Uani   1.00
H304   H     0.68705   0.46893   0.81732   0.08200  Uiso   1.00
C305   C     0.69388   0.50519   0.54421   0.00000  Uiso   1.00
H306   H     0.66759   0.16885   0.42820   0.00000  Uiso   1.00
O307   O     0.90035   0.48138   0.07719   0.00000  Uani   1.00
O308   O     0.94533   0.53068   0.15000   0.00000  Uani   1.00
C309   C     0.78530   0.50769   0.32237   0.00000  Uani   1.00
C310   C     0.78502   0.50938   0.40957   0.00000  Uani   1.00
C311   C     0.84021   0.48590   0.15892   0.00000  Uani   1.00
H312   H     0.83231   0.46781   0.10712   0.07200  Uiso   1.00
C313   C     0.87914   0.50786   0.17941   0.00000  Uani   1.00
C314   C     0.90976   0.50669   0.13339   0.00000  Uani   1.00
C315   C     0.88567   0.53073   0.24817   0.00000  Uani   1.00
H316   H     0.91432   0.54885   0.26795   0.09500  Uiso   1.00
C317   C     0.85579   0.53066   0.29393   0.00000  Uani   1.00
H318   H     0.86392   0.54971   0.34408   0.10100  Uiso   1.00
C319   C     0.81667   0.50818   0.27447   0.00000  Uani   1.00
C320   C     0.81044   0.48678   0.20322   0.00000  Uani   1.00
H321   H     0.78188   0.46893   0.18268   0.08200  Uiso   1.00
C322   C     0.81131   0.50519   0.45579   0.00000  Uiso   1.00
H323   H     0.50126   0.16885   0.57180   0.00000  Uiso   1.00
O324   O     0.58103   0.09965   0.07719   0.00000  Uani   1.00
O325   O     0.58535   0.05467   0.15000   0.00000  Uani   1.00
C326   C     0.72239   0.21470   0.32237   0.00000  Uani   1.00
C327   C     0.72436   0.21498   0.40957   0.00000  Uani   1.00
C328   C     0.64569   0.15979   0.15892   0.00000  Uani   1.00
H329   H     0.63550   0.16769   0.10712   0.07200  Uiso   1.00
C330   C     0.62872   0.12086   0.17941   0.00000  Uani   1.00
C331   C     0.59693   0.09024   0.13339   0.00000  Uani   1.00
C332   C     0.64506   0.11433   0.24817   0.00000  Uani   1.00
H333   H     0.63453   0.08568   0.26795   0.09500  Uiso   1.00
C334   C     0.67487   0.14421   0.29393   0.00000  Uani   1.00
H335   H     0.68579   0.13608   0.34408   0.10100  Uiso   1.00
C336   C     0.69151   0.18333   0.27447   0.00000  Uani   1.00
C337   C     0.67634   0.18956   0.20322   0.00000  Uani   1.00
H338   H     0.68705   0.21812   0.18268   0.08200  Uiso   1.00
C339   C     0.69388   0.18869   0.45579   0.00000  Uiso   1.00
H340   H     0.66759   0.49874   0.57180   0.00000  Uiso   1.00
O341   O     0.51862   0.41897   0.07719   0.00000  Uani   1.00
O342   O     0.46932   0.41465   0.15000   0.00000  Uani   1.00
C343   C     0.49231   0.27761   0.32237   0.00000  Uani   1.00
C344   C     0.49062   0.27564   0.40957   0.00000  Uani   1.00
C345   C     0.51410   0.35431   0.15892   0.00000  Uani   1.00
H346   H     0.53219   0.36450   0.10712   0.07200  Uiso   1.00
C347   C     0.49214   0.37128   0.17941   0.00000  Uani   1.00
C348   C     0.49331   0.40307   0.13339   0.00000  Uani   1.00
C349   C     0.46927   0.35494   0.24817   0.00000  Uani   1.00
H350   H     0.45115   0.36547   0.26795   0.09500  Uiso   1.00
C351   C     0.46934   0.32513   0.29393   0.00000  Uani   1.00
H352   H     0.45029   0.31421   0.34408   0.10100  Uiso   1.00
C353   C     0.49182   0.30849   0.27447   0.00000  Uani   1.00
C354   C     0.51322   0.32366   0.20322   0.00000  Uani   1.00
H355   H     0.53107   0.31295   0.18268   0.08200  Uiso   1.00
C356   C     0.49481   0.30612   0.45579   0.00000  Uiso   1.00
H357   H     0.83115   0.33241   0.57180   0.00000  Uiso   1.00
O358   O     0.09965   0.51862   0.07719   0.00000  Uani   1.00
O359   O     0.05467   0.46932   0.15000   0.00000  Uani   1.00
C360   C     0.21470   0.49231   0.32237   0.00000  Uani   1.00
C361   C     0.21498   0.49062   0.40957   0.00000  Uani   1.00
C362   C     0.15979   0.51410   0.15892   0.00000  Uani   1.00
H363   H     0.16769   0.53219   0.10712   0.07200  Uiso   1.00
C364   C     0.12086   0.49214   0.17941   0.00000  Uani   1.00
C365   C     0.09024   0.49331   0.13339   0.00000  Uani   1.00
C366   C     0.11433   0.46927   0.24817   0.00000  Uani   1.00
H367   H     0.08568   0.45115   0.26795   0.09500  Uiso   1.00
C368   C     0.14421   0.46934   0.29393   0.00000  Uani   1.00
H369   H     0.13608   0.45029   0.34408   0.10100  Uiso   1.00
C370   C     0.18333   0.49182   0.27447   0.00000  Uani   1.00
C371   C     0.18956   0.51322   0.20322   0.00000  Uani   1.00
H372   H     0.21812   0.53107   0.18268   0.08200  Uiso   1.00
C373   C     0.18869   0.49481   0.45579   0.00000  Uiso   1.00
H374   H     0.49874   0.83115   0.57180   0.00000  Uiso   1.00
O375   O     0.41897   0.90035   0.07719   0.00000  Uani   1.00
O376   O     0.41465   0.94533   0.15000   0.00000  Uani   1.00
C377   C     0.27761   0.78530   0.32237   0.00000  Uani   1.00
C378   C     0.27564   0.78502   0.40957   0.00000  Uani   1.00
C379   C     0.35431   0.84021   0.15892   0.00000  Uani   1.00
H380   H     0.36450   0.83231   0.10712   0.07200  Uiso   1.00
C381   C     0.37128   0.87914   0.17941   0.00000  Uani   1.00
C382   C     0.40307   0.90976   0.13339   0.00000  Uani   1.00
C383   C     0.35494   0.88567   0.24817   0.00000  Uani   1.00
H384   H     0.36547   0.91432   0.26795   0.09500  Uiso   1.00
C385   C     0.32513   0.85579   0.29393   0.00000  Uani   1.00
H386   H     0.31421   0.86392   0.34408   0.10100  Uiso   1.00
C387   C     0.30849   0.81667   0.27447   0.00000  Uani   1.00
C388   C     0.32366   0.81044   0.20322   0.00000  Uani   1.00
H389   H     0.31295   0.78188   0.18268   0.08200  Uiso   1.00
C390   C     0.30612   0.81131   0.45579   0.00000  Uiso   1.00
H391   H     0.33241   0.50126   0.57180   0.00000  Uiso   1.00
O392   O     0.48138   0.58103   0.07719   0.00000  Uani   1.00
O393   O     0.53068   0.58535   0.15000   0.00000  Uani   1.00
C394   C     0.50769   0.72239   0.32237   0.00000  Uani   1.00
C395   C     0.50938   0.72436   0.40957   0.00000  Uani   1.00
C396   C     0.48590   0.64569   0.15892   0.00000  Uani   1.00
H397   H     0.46781   0.63550   0.10712   0.07200  Uiso   1.00
C398   C     0.50786   0.62872   0.17941   0.00000  Uani   1.00
C399   C     0.50669   0.59693   0.13339   0.00000  Uani   1.00
C400   C     0.53073   0.64506   0.24817   0.00000  Uani   1.00
H401   H     0.54885   0.63453   0.26795   0.09500  Uiso   1.00
C402   C     0.53066   0.67487   0.29393   0.00000  Uani   1.00
H403   H     0.54971   0.68579   0.34408   0.10100  Uiso   1.00
C404   C     0.50818   0.69151   0.27447   0.00000  Uani   1.00
C405   C     0.48678   0.67634   0.20322   0.00000  Uani   1.00
H406   H     0.46893   0.68705   0.18268   0.08200  Uiso   1.00
C407   C     0.50519   0.69388   0.45579   0.00000  Uiso   1.00
H408   H     0.16885   0.66759   0.57180   0.00000  Uiso   1.00
H409   H     0.49566   0.24783   0.21842   0.00000  Uiso   1.00
C410   C     0.49473   0.24736   0.28282   0.00000  Uani   1.00
C411   C     0.48925   0.24463   0.45301   0.00000  Uiso   1.00
H412   H     0.75217   0.24783   0.21842   0.00000  Uiso   1.00
C413   C     0.75264   0.24736   0.28282   0.00000  Uani   1.00
C414   C     0.75537   0.24463   0.45301   0.00000  Uiso   1.00
H415   H     0.75217   0.50434   0.21842   0.00000  Uiso   1.00
C416   C     0.75264   0.50527   0.28282   0.00000  Uani   1.00
C417   C     0.75537   0.51075   0.45301   0.00000  Uiso   1.00
H418   H     0.50434   0.75217   0.21842   0.00000  Uiso   1.00
C419   C     0.50527   0.75264   0.28282   0.00000  Uani   1.00
C420   C     0.51075   0.75537   0.45301   0.00000  Uiso   1.00
H421   H     0.24783   0.75217   0.21842   0.00000  Uiso   1.00
C422   C     0.24736   0.75264   0.28282   0.00000  Uani   1.00
C423   C     0.24463   0.75537   0.45301   0.00000  Uiso   1.00
H424   H     0.24783   0.49566   0.21842   0.00000  Uiso   1.00
C425   C     0.24736   0.49473   0.28282   0.00000  Uani   1.00
C426   C     0.24463   0.48925   0.45301   0.00000  Uiso   1.00
H427   H     0.24783   0.49566   0.78158   0.00000  Uiso   1.00
C428   C     0.24736   0.49473   0.71718   0.00000  Uani   1.00
C429   C     0.24463   0.48925   0.54699   0.00000  Uiso   1.00
H430   H     0.24783   0.75217   0.78158   0.00000  Uiso   1.00
C431   C     0.24736   0.75264   0.71718   0.00000  Uani   1.00
C432   C     0.24463   0.75537   0.54699   0.00000  Uiso   1.00
H433   H     0.50434   0.75217   0.78158   0.00000  Uiso   1.00
C434   C     0.50527   0.75264   0.71718   0.00000  Uani   1.00
C435   C     0.51075   0.75537   0.54699   0.00000  Uiso   1.00
H436   H     0.75217   0.50434   0.78158   0.00000  Uiso   1.00
C437   C     0.75264   0.50527   0.71718   0.00000  Uani   1.00
C438   C     0.75537   0.51075   0.54699   0.00000  Uiso   1.00
H439   H     0.75217   0.24783   0.78158   0.00000  Uiso   1.00
C440   C     0.75264   0.24736   0.71718   0.00000  Uani   1.00
C441   C     0.75537   0.24463   0.54699   0.00000  Uiso   1.00
H442   H     0.49566   0.24783   0.78158   0.00000  Uiso   1.00
C443   C     0.49473   0.24736   0.71718   0.00000  Uani   1.00
C444   C     0.48925   0.24463   0.54699   0.00000  Uiso   1.00
Zr445  Zr    0.45821   0.00000   0.10288   0.00000  Uani   1.00
O446   O     0.40701   0.00000   0.09097   0.00000  Uani   1.00
O447   O     0.46221   0.00000   0.22834   0.00000  Uani   1.00
H448   H     0.39826   0.00000   0.14593   0.00000  Uiso   1.00
H449   H     0.43964   0.00000   0.24925   0.00000  Uiso   1.00
Zr450  Zr   -0.00000   0.45821   0.10288   0.00000  Uani   1.00
O451   O    -0.00000   0.40701   0.09097   0.00000  Uani   1.00
O452   O    -0.00000   0.46221   0.22834   0.00000  Uani   1.00
H453   H    -0.00000   0.39826   0.14593   0.00000  Uiso   1.00
H454   H    -0.00000   0.43964   0.24925   0.00000  Uiso   1.00
Zr455  Zr    0.54179   0.54179   0.10288   0.00000  Uani   1.00
O456   O     0.59299   0.59299   0.09097   0.00000  Uani   1.00
O457   O     0.53779   0.53779   0.22834   0.00000  Uani   1.00
H458   H     0.60174   0.60174   0.14593   0.00000  Uiso   1.00
H459   H     0.56036   0.56036   0.24925   0.00000  Uiso   1.00
Zr460  Zr    0.54179  -0.00000   0.10288   0.00000  Uani   1.00
O461   O     0.59299  -0.00000   0.09097   0.00000  Uani   1.00
O462   O     0.53779  -0.00000   0.22834   0.00000  Uani   1.00
H463   H     0.60174  -0.00000   0.14593   0.00000  Uiso   1.00
H464   H     0.56036  -0.00000   0.24925   0.00000  Uiso   1.00
Zr465  Zr    0.00000   0.54179   0.10288   0.00000  Uani   1.00
O466   O     0.00000   0.59299   0.09097   0.00000  Uani   1.00
O467   O     0.00000   0.53779   0.22834   0.00000  Uani   1.00
H468   H     0.00000   0.60174   0.14593   0.00000  Uiso   1.00
H469   H     0.00000   0.56036   0.24925   0.00000  Uiso   1.00
Zr470  Zr    0.45821   0.45821   0.10288   0.00000  Uani   1.00
O471   O     0.40701   0.40701   0.09097   0.00000  Uani   1.00
O472   O     0.46221   0.46221   0.22834   0.00000  Uani   1.00
H473   H     0.39826   0.39826   0.14593   0.00000  Uiso   1.00
H474   H     0.43964   0.43964   0.24925   0.00000  Uiso   1.00
Zr475  Zr    0.00000   0.45821   0.89712   0.00000  Uani   1.00
O476   O     0.00000   0.40701   0.90903   0.00000  Uani   1.00
O477   O     0.00000   0.46221   0.77166   0.00000  Uani   1.00
H478   H     0.00000   0.39826   0.85407   0.00000  Uiso   1.00
H479   H     0.00000   0.43964   0.75075   0.00000  Uiso   1.00
Zr480  Zr    0.45821  -0.00000   0.89712   0.00000  Uani   1.00
O481   O     0.40701  -0.00000   0.90903   0.00000  Uani   1.00
O482   O     0.46221  -0.00000   0.77166   0.00000  Uani   1.00
H483   H     0.39826  -0.00000   0.85407   0.00000  Uiso   1.00
H484   H     0.43964  -0.00000   0.75075   0.00000  Uiso   1.00
Zr485  Zr    0.54179   0.54179   0.89712   0.00000  Uani   1.00
O486   O     0.59299   0.59299   0.90903   0.00000  Uani   1.00
O487   O     0.53779   0.53779   0.77166   0.00000  Uani   1.00
H488   H     0.60174   0.60174   0.85407   0.00000  Uiso   1.00
H489   H     0.56036   0.56036   0.75075   0.00000  Uiso   1.00
Zr490  Zr   -0.00000   0.54179   0.89712   0.00000  Uani   1.00
O491   O    -0.00000   0.59299   0.90903   0.00000  Uani   1.00
O492   O    -0.00000   0.53779   0.77166   0.00000  Uani   1.00
H493   H    -0.00000   0.60174   0.85407   0.00000  Uiso   1.00
H494   H    -0.00000   0.56036   0.75075   0.00000  Uiso   1.00
Zr495  Zr    0.54179   0.00000   0.89712   0.00000  Uani   1.00
O496   O     0.59299   0.00000   0.90903   0.00000  Uani   1.00
O497   O     0.53779   0.00000   0.77166   0.00000  Uani   1.00
H498   H     0.60174   0.00000   0.85407   0.00000  Uiso   1.00
H499   H     0.56036   0.00000   0.75075   0.00000  Uiso   1.00
Zr500  Zr    0.45821   0.45821   0.89712   0.00000  Uani   1.00
O501   O     0.40701   0.40701   0.90903   0.00000  Uani   1.00
O502   O     0.46221   0.46221   0.77166   0.00000  Uani   1.00
H503   H     0.39826   0.39826   0.85407   0.00000  Uiso   1.00
H504   H     0.43964   0.43964   0.75075   0.00000  Uiso   1.00
Zr505  Zr    0.53335   0.06670   0.00000   0.00000  Uani   1.00
Zr506  Zr    0.93330   0.46665   0.00000   0.00000  Uani   1.00
Zr507  Zr    0.53335   0.46665   0.00000   0.00000  Uani   1.00
Zr508  Zr    0.46665   0.93330   0.00000   0.00000  Uani   1.00
Zr509  Zr    0.06670   0.53335   0.00000   0.00000  Uani   1.00
Zr510  Zr    0.46665   0.53335   0.00000   0.00000  Uani   1.00
O511   O     0.51698   0.03396   0.10545   0.00000  Uani   1.00
O512   O     0.96604   0.48302   0.10545   0.00000  Uani   1.00
O513   O     0.51698   0.48302   0.10545   0.00000  Uani   1.00
O514   O     0.48302   0.96604   0.10545   0.00000  Uani   1.00
O515   O     0.03396   0.51698   0.10545   0.00000  Uani   1.00
O516   O     0.48302   0.51698   0.10545   0.00000  Uani   1.00
O517   O     0.03396   0.51698   0.89455   0.00000  Uani   1.00
O518   O     0.48302   0.96604   0.89455   0.00000  Uani   1.00
O519   O     0.48302   0.51698   0.89455   0.00000  Uani   1.00
O520   O     0.96604   0.48302   0.89455   0.00000  Uani   1.00
O521   O     0.51698   0.03396   0.89455   0.00000  Uani   1.00
O522   O     0.51698   0.48302   0.89455   0.00000  Uani   1.00
O523   O     0.47374   0.03397   0.00000   0.00000  Uani   1.00
O524   O     0.96603   0.43977   0.00000   0.00000  Uani   1.00
O525   O     0.56023   0.52626   0.00000   0.00000  Uani   1.00
O526   O     0.52626   0.96603   0.00000   0.00000  Uani   1.00
O527   O     0.03397   0.56023   0.00000   0.00000  Uani   1.00
O528   O     0.43977   0.47374   0.00000   0.00000  Uani   1.00
O529   O     0.03397   0.47374   0.00000   0.00000  Uani   1.00
O530   O     0.43977   0.96603   0.00000   0.00000  Uani   1.00
O531   O     0.52626   0.56023   0.00000   0.00000  Uani   1.00
O532   O     0.96603   0.52626   0.00000   0.00000  Uani   1.00
O533   O     0.56023   0.03397   0.00000   0.00000  Uani   1.00
O534   O     0.47374   0.43977   0.00000   0.00000  Uani   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
O1     C8      1.311   .     A
O1     Zr505   2.166   .     S
O2     C8      1.320   .     A
O2     Zr445   2.201   .     S
C3     C4      1.466   .     A
C3     C13     1.510   .     S
C3     C410    1.454   .     A
C4     C16     1.408   .     A
C4     C411    1.444   .     A
C5     H6      1.083   .     S
C5     C7      1.430   .     A
C5     C14     1.446   .     A
C7     C8      1.496   .     S
C7     C9      1.426   .     A
C9     H10     1.082   .     S
C9     C11     1.446   .     A
C11    H12     1.082   .     S
C11    C13     1.434   .     A
C13    C14     1.430   .     A
C14    H15     1.082   .     S
C16    C271    1.485   .     A
C16    H170    1.079   .     S
H17    C169    1.079   .     S
O18    C25     1.311   .     A
O18    Zr506   2.166   .     S
O19    C25     1.320   .     A
O19    Zr450   2.201   1_655 S
C20    C21     1.466   .     A
C20    C30     1.510   .     S
C20    C413    1.454   .     A
C21    C33     1.408   .     A
C21    C414    1.444   .     A
C22    H23     1.083   .     S
C22    C24     1.430   .     A
C22    C31     1.446   .     A
C24    C25     1.496   .     S
C24    C26     1.426   .     A
C26    H27     1.082   .     S
C26    C28     1.446   .     A
C28    H29     1.082   .     S
C28    C30     1.434   .     A
C30    C31     1.430   .     A
C31    H32     1.082   .     S
C33    C288    1.485   .     A
C33    H204    1.079   .     S
H34    C203    1.079   .     S
O35    C42     1.311   .     A
O35    Zr507   2.166   .     S
O36    C42     1.320   .     A
O36    Zr455   2.201   .     S
C37    C38     1.466   .     A
C37    C47     1.510   .     S
C37    C416    1.454   .     A
C38    C50     1.408   .     A
C38    C417    1.444   .     A
C39    H40     1.083   .     S
C39    C41     1.430   .     A
C39    C48     1.446   .     A
C41    C42     1.496   .     S
C41    C43     1.426   .     A
C43    H44     1.082   .     S
C43    C45     1.446   .     A
C45    H46     1.082   .     S
C45    C47     1.434   .     A
C47    C48     1.430   .     A
C48    H49     1.082   .     S
C50    C305    1.485   .     A
C50    H187    1.079   .     S
H51    C186    1.079   .     S
O52    C59     1.311   .     A
O52    Zr508   2.166   .     S
O53    C59     1.320   .     A
O53    Zr460   2.201   1_565 S
C54    C55     1.466   .     A
C54    C64     1.510   .     S
C54    C419    1.454   .     A
C55    C67     1.408   .     A
C55    C420    1.444   .     A
C56    H57     1.083   .     S
C56    C58     1.430   .     A
C56    C65     1.446   .     A
C58    C59     1.496   .     S
C58    C60     1.426   .     A
C60    H61     1.082   .     S
C60    C62     1.446   .     A
C62    H63     1.082   .     S
C62    C64     1.434   .     A
C64    C65     1.430   .     A
C65    H66     1.082   .     S
C67    C220    1.485   .     A
C67    H119    1.079   .     S
H68    C118    1.079   .     S
O69    C76     1.311   .     A
O69    Zr509   2.166   .     S
O70    C76     1.320   .     A
O70    Zr465   2.201   .     S
C71    C72     1.466   .     A
C71    C81     1.510   .     S
C71    C422    1.454   .     A
C72    C84     1.408   .     A
C72    C423    1.444   .     A
C73    H74     1.083   .     S
C73    C75     1.430   .     A
C73    C82     1.446   .     A
C75    C76     1.496   .     S
C75    C77     1.426   .     A
C77    H78     1.082   .     S
C77    C79     1.446   .     A
C79    H80     1.082   .     S
C79    C81     1.434   .     A
C81    C82     1.430   .     A
C82    H83     1.082   .     S
C84    C237    1.485   .     A
C84    H153    1.079   .     S
H85    C152    1.079   .     S
O86    C93     1.311   .     A
O86    Zr510   2.166   .     S
O87    C93     1.320   .     A
O87    Zr470   2.201   .     S
C88    C89     1.466   .     A
C88    C98     1.510   .     S
C88    C425    1.454   .     A
C89    C101    1.408   .     A
C89    C426    1.444   .     A
C90    H91     1.083   .     S
C90    C92     1.430   .     A
C90    C99     1.446   .     A
C92    C93     1.496   .     S
C92    C94     1.426   .     A
C94    H95     1.082   .     S
C94    C96     1.446   .     A
C96    H97     1.082   .     S
C96    C98     1.434   .     A
C98    C99     1.430   .     A
C99    H100    1.082   .     S
C101   C254    1.485   .     A
C101   H136    1.079   .     S
H102   C135    1.079   .     S
O103   C110    1.311   .     A
O103   Zr509   2.166   1_556 S
O104   C110    1.320   .     A
O104   Zr475   2.201   .     S
C105   C106    1.466   .     A
C105   C115    1.510   .     S
C105   C428    1.454   .     A
C106   C118    1.408   .     A
C106   C429    1.444   .     A
C107   H108    1.083   .     S
C107   C109    1.430   .     A
C107   C116    1.446   .     A
C109   C110    1.496   .     S
C109   C111    1.426   .     A
C111   H112    1.082   .     S
C111   C113    1.446   .     A
C113   H114    1.082   .     S
C113   C115    1.434   .     A
C115   C116    1.430   .     A
C116   H117    1.082   .     S
C118   C373    1.485   .     A
O120   C127    1.311   .     A
O120   Zr508   2.166   1_556 S
O121   C127    1.320   .     A
O121   Zr480   2.201   1_565 S
C122   C123    1.466   .     A
C122   C132    1.510   .     S
C122   C431    1.454   .     A
C123   C135    1.408   .     A
C123   C432    1.444   .     A
C124   H125    1.083   .     S
C124   C126    1.430   .     A
C124   C133    1.446   .     A
C126   C127    1.496   .     S
C126   C128    1.426   .     A
C128   H129    1.082   .     S
C128   C130    1.446   .     A
C130   H131    1.082   .     S
C130   C132    1.434   .     A
C132   C133    1.430   .     A
C133   H134    1.082   .     S
C135   C390    1.485   .     A
O137   C144    1.311   .     A
O137   Zr510   2.166   1_556 S
O138   C144    1.320   .     A
O138   Zr485   2.201   .     S
C139   C140    1.466   .     A
C139   C149    1.510   .     S
C139   C434    1.454   .     A
C140   C152    1.408   .     A
C140   C435    1.444   .     A
C141   H142    1.083   .     S
C141   C143    1.430   .     A
C141   C150    1.446   .     A
C143   C144    1.496   .     S
C143   C145    1.426   .     A
C145   H146    1.082   .     S
C145   C147    1.446   .     A
C147   H148    1.082   .     S
C147   C149    1.434   .     A
C149   C150    1.430   .     A
C150   H151    1.082   .     S
C152   C407    1.485   .     A
O154   C161    1.311   .     A
O154   Zr506   2.166   1_556 S
O155   C161    1.320   .     A
O155   Zr490   2.201   1_655 S
C156   C157    1.466   .     A
C156   C166    1.510   .     S
C156   C437    1.454   .     A
C157   C169    1.408   .     A
C157   C438    1.444   .     A
C158   H159    1.083   .     S
C158   C160    1.430   .     A
C158   C167    1.446   .     A
C160   C161    1.496   .     S
C160   C162    1.426   .     A
C162   H163    1.082   .     S
C162   C164    1.446   .     A
C164   H165    1.082   .     S
C164   C166    1.434   .     A
C166   C167    1.430   .     A
C167   H168    1.082   .     S
C169   C322    1.485   .     A
O171   C178    1.311   .     A
O171   Zr505   2.166   1_556 S
O172   C178    1.320   .     A
O172   Zr495   2.201   .     S
C173   C174    1.466   .     A
C173   C183    1.510   .     S
C173   C440    1.454   .     A
C174   C186    1.408   .     A
C174   C441    1.444   .     A
C175   H176    1.083   .     S
C175   C177    1.430   .     A
C175   C184    1.446   .     A
C177   C178    1.496   .     S
C177   C179    1.426   .     A
C179   H180    1.082   .     S
C179   C181    1.446   .     A
C181   H182    1.082   .     S
C181   C183    1.434   .     A
C183   C184    1.430   .     A
C184   H185    1.082   .     S
C186   C339    1.485   .     A
O188   C195    1.311   .     A
O188   Zr507   2.166   1_556 S
O189   C195    1.320   .     A
O189   Zr500   2.201   .     S
C190   C191    1.466   .     A
C190   C200    1.510   .     S
C190   C443    1.454   .     A
C191   C203    1.408   .     A
C191   C444    1.444   .     A
C192   H193    1.083   .     S
C192   C194    1.430   .     A
C192   C201    1.446   .     A
C194   C195    1.496   .     S
C194   C196    1.426   .     A
C196   H197    1.082   .     S
C196   C198    1.446   .     A
C198   H199    1.082   .     S
C198   C200    1.434   .     A
C200   C201    1.430   .     A
C201   H202    1.082   .     S
C203   C356    1.485   .     A
O205   C212    1.311   .     A
O205   Zr508   2.166   1_556 S
O206   C212    1.320   .     A
O206   Zr495   2.201   1_565 S
C207   C208    1.466   .     A
C207   C217    1.510   .     S
C207   C434    1.454   .     A
C208   C220    1.408   .     A
C208   C435    1.444   .     A
C209   H210    1.083   .     S
C209   C211    1.430   .     A
C209   C218    1.446   .     A
C211   C212    1.496   .     S
C211   C213    1.426   .     A
C213   H214    1.082   .     S
C213   C215    1.446   .     A
C215   H216    1.082   .     S
C215   C217    1.434   .     A
C217   C218    1.430   .     A
C218   H219    1.082   .     S
C220   H374    1.079   .     S
H221   C373    1.079   .     S
O222   C229    1.311   .     A
O222   Zr509   2.166   1_556 S
O223   C229    1.320   .     A
O223   Zr490   2.201   .     S
C224   C225    1.466   .     A
C224   C234    1.510   .     S
C224   C431    1.454   .     A
C225   C237    1.408   .     A
C225   C432    1.444   .     A
C226   H227    1.083   .     S
C226   C228    1.430   .     A
C226   C235    1.446   .     A
C228   C229    1.496   .     S
C228   C230    1.426   .     A
C230   H231    1.082   .     S
C230   C232    1.446   .     A
C232   H233    1.082   .     S
C232   C234    1.434   .     A
C234   C235    1.430   .     A
C235   H236    1.082   .     S
C237   H408    1.079   .     S
H238   C407    1.079   .     S
O239   C246    1.311   .     A
O239   Zr510   2.166   1_556 S
O240   C246    1.320   .     A
O240   Zr500   2.201   .     S
C241   C242    1.466   .     A
C241   C251    1.510   .     S
C241   C428    1.454   .     A
C242   C254    1.408   .     A
C242   C429    1.444   .     A
C243   H244    1.083   .     S
C243   C245    1.430   .     A
C243   C252    1.446   .     A
C245   C246    1.496   .     S
C245   C247    1.426   .     A
C247   H248    1.082   .     S
C247   C249    1.446   .     A
C249   H250    1.082   .     S
C249   C251    1.434   .     A
C251   C252    1.430   .     A
C252   H253    1.082   .     S
C254   H391    1.079   .     S
H255   C390    1.079   .     S
O256   C263    1.311   .     A
O256   Zr505   2.166   1_556 S
O257   C263    1.320   .     A
O257   Zr480   2.201   .     S
C258   C259    1.466   .     A
C258   C268    1.510   .     S
C258   C443    1.454   .     A
C259   C271    1.408   .     A
C259   C444    1.444   .     A
C260   H261    1.083   .     S
C260   C262    1.430   .     A
C260   C269    1.446   .     A
C262   C263    1.496   .     S
C262   C264    1.426   .     A
C264   H265    1.082   .     S
C264   C266    1.446   .     A
C266   H267    1.082   .     S
C266   C268    1.434   .     A
C268   C269    1.430   .     A
C269   H270    1.082   .     S
C271   H323    1.079   .     S
H272   C322    1.079   .     S
O273   C280    1.311   .     A
O273   Zr506   2.166   1_556 S
O274   C280    1.320   .     A
O274   Zr475   2.201   1_655 S
C275   C276    1.466   .     A
C275   C285    1.510   .     S
C275   C440    1.454   .     A
C276   C288    1.408   .     A
C276   C441    1.444   .     A
C277   H278    1.083   .     S
C277   C279    1.430   .     A
C277   C286    1.446   .     A
C279   C280    1.496   .     S
C279   C281    1.426   .     A
C281   H282    1.082   .     S
C281   C283    1.446   .     A
C283   H284    1.082   .     S
C283   C285    1.434   .     A
C285   C286    1.430   .     A
C286   H287    1.082   .     S
C288   H357    1.079   .     S
H289   C356    1.079   .     S
O290   C297    1.311   .     A
O290   Zr507   2.166   1_556 S
O291   C297    1.320   .     A
O291   Zr485   2.201   .     S
C292   C293    1.466   .     A
C292   C302    1.510   .     S
C292   C437    1.454   .     A
C293   C305    1.408   .     A
C293   C438    1.444   .     A
C294   H295    1.083   .     S
C294   C296    1.430   .     A
C294   C303    1.446   .     A
C296   C297    1.496   .     S
C296   C298    1.426   .     A
C298   H299    1.082   .     S
C298   C300    1.446   .     A
C300   H301    1.082   .     S
C300   C302    1.434   .     A
C302   C303    1.430   .     A
C303   H304    1.082   .     S
C305   H340    1.079   .     S
H306   C339    1.079   .     S
O307   C314    1.311   .     A
O307   Zr506   2.166   .     S
O308   C314    1.320   .     A
O308   Zr465   2.201   1_655 S
C309   C310    1.466   .     A
C309   C319    1.510   .     S
C309   C416    1.454   .     A
C310   C322    1.408   .     A
C310   C417    1.444   .     A
C311   H312    1.083   .     S
C311   C313    1.430   .     A
C311   C320    1.446   .     A
C313   C314    1.496   .     S
C313   C315    1.426   .     A
C315   H316    1.082   .     S
C315   C317    1.446   .     A
C317   H318    1.082   .     S
C317   C319    1.434   .     A
C319   C320    1.430   .     A
C320   H321    1.082   .     S
O324   C331    1.311   .     A
O324   Zr505   2.166   .     S
O325   C331    1.320   .     A
O325   Zr460   2.201   .     S
C326   C327    1.466   .     A
C326   C336    1.510   .     S
C326   C413    1.454   .     A
C327   C339    1.408   .     A
C327   C414    1.444   .     A
C328   H329    1.083   .     S
C328   C330    1.430   .     A
C328   C337    1.446   .     A
C330   C331    1.496   .     S
C330   C332    1.426   .     A
C332   H333    1.082   .     S
C332   C334    1.446   .     A
C334   H335    1.082   .     S
C334   C336    1.434   .     A
C336   C337    1.430   .     A
C337   H338    1.082   .     S
O341   C348    1.311   .     A
O341   Zr507   2.166   .     S
O342   C348    1.320   .     A
O342   Zr470   2.201   .     S
C343   C344    1.466   .     A
C343   C353    1.510   .     S
C343   C410    1.454   .     A
C344   C356    1.408   .     A
C344   C411    1.444   .     A
C345   H346    1.083   .     S
C345   C347    1.430   .     A
C345   C354    1.446   .     A
C347   C348    1.496   .     S
C347   C349    1.426   .     A
C349   H350    1.082   .     S
C349   C351    1.446   .     A
C351   H352    1.082   .     S
C351   C353    1.434   .     A
C353   C354    1.430   .     A
C354   H355    1.082   .     S
O358   C365    1.311   .     A
O358   Zr509   2.166   .     S
O359   C365    1.320   .     A
O359   Zr450   2.201   .     S
C360   C361    1.466   .     A
C360   C370    1.510   .     S
C360   C425    1.454   .     A
C361   C373    1.408   .     A
C361   C426    1.444   .     A
C362   H363    1.083   .     S
C362   C364    1.430   .     A
C362   C371    1.446   .     A
C364   C365    1.496   .     S
C364   C366    1.426   .     A
C366   H367    1.082   .     S
C366   C368    1.446   .     A
C368   H369    1.082   .     S
C368   C370    1.434   .     A
C370   C371    1.430   .     A
C371   H372    1.082   .     S
O375   C382    1.311   .     A
O375   Zr508   2.166   .     S
O376   C382    1.320   .     A
O376   Zr445   2.201   1_565 S
C377   C378    1.466   .     A
C377   C387    1.510   .     S
C377   C422    1.454   .     A
C378   C390    1.408   .     A
C378   C423    1.444   .     A
C379   H380    1.083   .     S
C379   C381    1.430   .     A
C379   C388    1.446   .     A
C381   C382    1.496   .     S
C381   C383    1.426   .     A
C383   H384    1.082   .     S
C383   C385    1.446   .     A
C385   H386    1.082   .     S
C385   C387    1.434   .     A
C387   C388    1.430   .     A
C388   H389    1.082   .     S
O392   C399    1.311   .     A
O392   Zr510   2.166   .     S
O393   C399    1.320   .     A
O393   Zr455   2.201   .     S
C394   C395    1.466   .     A
C394   C404    1.510   .     S
C394   C419    1.454   .     A
C395   C407    1.408   .     A
C395   C420    1.444   .     A
C396   H397    1.083   .     S
C396   C398    1.430   .     A
C396   C405    1.446   .     A
C398   C399    1.496   .     S
C398   C400    1.426   .     A
C400   H401    1.082   .     S
C400   C402    1.446   .     A
C402   H403    1.082   .     S
C402   C404    1.434   .     A
C404   C405    1.430   .     A
C405   H406    1.082   .     S
H409   C410    1.082   .     S
C411   C444    1.578   .     A
H412   C413    1.082   .     S
C414   C441    1.578   .     A
H415   C416    1.082   .     S
C417   C438    1.578   .     A
H418   C419    1.082   .     S
C420   C435    1.578   .     A
H421   C422    1.082   .     S
C423   C432    1.578   .     A
H424   C425    1.082   .     S
C426   C429    1.578   .     A
H427   C428    1.082   .     S
H430   C431    1.082   .     S
H433   C434    1.082   .     S
H436   C437    1.082   .     S
H439   C440    1.082   .     S
H442   C443    1.082   .     S
Zr445  O376    2.201   1_545 S
Zr445  O446    2.111   .     S
Zr445  O447    2.113   .     S
Zr445  O511    2.098   .     S
Zr445  O514    2.098   1_545 S
Zr445  O523    2.109   .     S
Zr445  O530    2.109   1_545 S
O446   H448    0.990   .     S
O447   H449    0.991   .     S
Zr450  O19     2.201   1_455 S
Zr450  O451    2.111   .     S
Zr450  O452    2.113   .     S
Zr450  O512    2.098   1_455 S
Zr450  O515    2.098   .     S
Zr450  O524    2.109   1_455 S
Zr450  O529    2.109   .     S
O451   H453    0.990   .     S
O452   H454    0.991   .     S
Zr455  O456    2.111   .     S
Zr455  O457    2.113   .     S
Zr455  O513    2.098   .     S
Zr455  O516    2.098   .     S
Zr455  O525    2.109   .     S
Zr455  O531    2.109   .     S
O456   H458    0.990   .     S
O457   H459    0.991   .     S
Zr460  O53     2.201   1_545 S
Zr460  O461    2.111   .     S
Zr460  O462    2.113   .     S
Zr460  O514    2.098   1_545 S
Zr460  O511    2.098   .     S
Zr460  O526    2.109   1_545 S
Zr460  O533    2.109   .     S
O461   H463    0.990   .     S
O462   H464    0.991   .     S
Zr465  O308    2.201   1_455 S
Zr465  O466    2.111   .     S
Zr465  O467    2.113   .     S
Zr465  O515    2.098   .     S
Zr465  O512    2.098   1_455 S
Zr465  O527    2.109   .     S
Zr465  O532    2.109   1_455 S
O466   H468    0.990   .     S
O467   H469    0.991   .     S
Zr470  O471    2.111   .     S
Zr470  O472    2.113   .     S
Zr470  O516    2.098   .     S
Zr470  O513    2.098   .     S
Zr470  O528    2.109   .     S
Zr470  O534    2.109   .     S
O471   H473    0.990   .     S
O472   H474    0.991   .     S
Zr475  O274    2.201   1_455 S
Zr475  O476    2.111   .     S
Zr475  O477    2.113   .     S
Zr475  O517    2.098   .     S
Zr475  O520    2.098   1_455 S
Zr475  O529    2.109   1_556 S
Zr475  O524    2.109   1_456 S
O476   H478    0.990   .     S
O477   H479    0.991   .     S
Zr480  O121    2.201   1_545 S
Zr480  O481    2.111   .     S
Zr480  O482    2.113   .     S
Zr480  O518    2.098   1_545 S
Zr480  O521    2.098   .     S
Zr480  O530    2.109   1_546 S
Zr480  O523    2.109   1_556 S
O481   H483    0.990   .     S
O482   H484    0.991   .     S
Zr485  O486    2.111   .     S
Zr485  O487    2.113   .     S
Zr485  O519    2.098   .     S
Zr485  O522    2.098   .     S
Zr485  O531    2.109   1_556 S
Zr485  O525    2.109   1_556 S
O486   H488    0.990   .     S
O487   H489    0.991   .     S
Zr490  O155    2.201   1_455 S
Zr490  O491    2.111   .     S
Zr490  O492    2.113   .     S
Zr490  O520    2.098   1_455 S
Zr490  O517    2.098   .     S
Zr490  O532    2.109   1_456 S
Zr490  O527    2.109   1_556 S
O491   H493    0.990   .     S
O492   H494    0.991   .     S
Zr495  O206    2.201   1_545 S
Zr495  O496    2.111   .     S
Zr495  O497    2.113   .     S
Zr495  O521    2.098   .     S
Zr495  O518    2.098   1_545 S
Zr495  O533    2.109   1_556 S
Zr495  O526    2.109   1_546 S
O496   H498    0.990   .     S
O497   H499    0.991   .     S
Zr500  O501    2.111   .     S
Zr500  O502    2.113   .     S
Zr500  O522    2.098   .     S
Zr500  O519    2.098   .     S
Zr500  O534    2.109   1_556 S
Zr500  O528    2.109   1_556 S
O501   H503    0.990   .     S
O502   H504    0.991   .     S
Zr505  O171    2.166   1_554 S
Zr505  O256    2.166   1_554 S
Zr505  O511    2.119   .     S
Zr505  O521    2.119   1_554 S
Zr505  O523    2.122   .     S
Zr505  O533    2.122   .     S
Zr506  O154    2.166   1_554 S
Zr506  O273    2.166   1_554 S
Zr506  O512    2.119   .     S
Zr506  O520    2.119   1_554 S
Zr506  O524    2.122   .     S
Zr506  O532    2.122   .     S
Zr507  O188    2.166   1_554 S
Zr507  O290    2.166   1_554 S
Zr507  O513    2.119   .     S
Zr507  O522    2.119   1_554 S
Zr507  O525    2.122   .     S
Zr507  O534    2.122   .     S
Zr508  O120    2.166   1_554 S
Zr508  O205    2.166   1_554 S
Zr508  O514    2.119   .     S
Zr508  O518    2.119   1_554 S
Zr508  O526    2.122   .     S
Zr508  O530    2.122   .     S
Zr509  O103    2.166   1_554 S
Zr509  O222    2.166   1_554 S
Zr509  O515    2.119   .     S
Zr509  O517    2.119   1_554 S
Zr509  O527    2.122   .     S
Zr509  O529    2.122   .     S
Zr510  O137    2.166   1_554 S
Zr510  O239    2.166   1_554 S
Zr510  O516    2.119   .     S
Zr510  O519    2.119   1_554 S
Zr510  O528    2.122   .     S
Zr510  O531    2.122   .     S
O512   Zr450   2.098   1_655 S
O512   Zr465   2.098   1_655 S
O514   Zr460   2.098   1_565 S
O514   Zr445   2.098   1_565 S
O517   Zr509   2.119   1_556 S
O518   Zr480   2.098   1_565 S
O518   Zr495   2.098   1_565 S
O518   Zr508   2.119   1_556 S
O519   Zr510   2.119   1_556 S
O520   Zr490   2.098   1_655 S
O520   Zr475   2.098   1_655 S
O520   Zr506   2.119   1_556 S
O521   Zr505   2.119   1_556 S
O522   Zr507   2.119   1_556 S
O523   Zr480   2.109   1_554 S
O524   Zr450   2.109   1_655 S
O524   Zr475   2.109   1_654 S
O525   Zr485   2.109   1_554 S
O526   Zr460   2.109   1_565 S
O526   Zr495   2.109   1_564 S
O527   Zr490   2.109   1_554 S
O528   Zr500   2.109   1_554 S
O529   Zr475   2.109   1_554 S
O530   Zr480   2.109   1_564 S
O530   Zr445   2.109   1_565 S
O531   Zr485   2.109   1_554 S
O532   Zr490   2.109   1_654 S
O532   Zr465   2.109   1_655 S
O533   Zr495   2.109   1_554 S
O534   Zr500   2.109   1_554 S
