data_Zr3H26(C21O8)2\UiO-67
_audit_creation_date              2023-11-03
_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                    27.0539
_cell_length_b                    27.0539
_cell_length_c                    27.0539
_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
H1     H     0.00022   0.21860   0.66839   0.00000  Uiso   1.00
H2     H     0.00056   0.10454   0.21655   0.00000  Uiso   1.00
C3     C     0.00005   0.24284   0.82008   0.00000  Uiso   1.00
C4     C     0.00046   0.14354   0.20660   0.00000  Uiso   1.00
O5     O     0.00195   0.07251   0.13196   0.00000  Uiso   1.00
H6     H     0.00022   0.71860   0.16839   0.00000  Uiso   1.00
H7     H     0.00056   0.60454   0.71655   0.00000  Uiso   1.00
C8     C     0.00005   0.74284   0.32008   0.00000  Uiso   1.00
C9     C     0.00046   0.64354   0.70660   0.00000  Uiso   1.00
O10    O     0.00195   0.57251   0.63196   0.00000  Uiso   1.00
H11    H     0.50022   0.21860   0.16839   0.00000  Uiso   1.00
H12    H     0.50056   0.10454   0.71655   0.00000  Uiso   1.00
C13    C     0.50005   0.24284   0.32008   0.00000  Uiso   1.00
C14    C     0.50046   0.14354   0.70660   0.00000  Uiso   1.00
O15    O     0.50195   0.07251   0.63196   0.00000  Uiso   1.00
H16    H     0.50022   0.71860   0.66839   0.00000  Uiso   1.00
H17    H     0.50056   0.60454   0.21655   0.00000  Uiso   1.00
C18    C     0.50005   0.74284   0.82008   0.00000  Uiso   1.00
C19    C     0.50046   0.64354   0.20660   0.00000  Uiso   1.00
O20    O     0.50195   0.57251   0.13196   0.00000  Uiso   1.00
H21    H     0.99978   0.78140   0.66839   0.00000  Uiso   1.00
H22    H     0.99944   0.89546   0.21655   0.00000  Uiso   1.00
C23    C     0.99995   0.75716   0.82008   0.00000  Uiso   1.00
C24    C     0.99954   0.85646   0.20660   0.00000  Uiso   1.00
O25    O     0.99805   0.92749   0.13196   0.00000  Uiso   1.00
H26    H     0.99978   0.28140   0.16839   0.00000  Uiso   1.00
H27    H     0.99944   0.39546   0.71655   0.00000  Uiso   1.00
C28    C     0.99995   0.25716   0.32008   0.00000  Uiso   1.00
C29    C     0.99954   0.35646   0.70660   0.00000  Uiso   1.00
O30    O     0.99805   0.42749   0.63196   0.00000  Uiso   1.00
H31    H     0.49978   0.78140   0.16839   0.00000  Uiso   1.00
H32    H     0.49944   0.89546   0.71655   0.00000  Uiso   1.00
C33    C     0.49995   0.75716   0.32008   0.00000  Uiso   1.00
C34    C     0.49954   0.85646   0.70660   0.00000  Uiso   1.00
O35    O     0.49805   0.92749   0.63196   0.00000  Uiso   1.00
H36    H     0.49978   0.28140   0.66839   0.00000  Uiso   1.00
H37    H     0.49944   0.39546   0.21655   0.00000  Uiso   1.00
C38    C     0.49995   0.25716   0.82008   0.00000  Uiso   1.00
C39    C     0.49954   0.35646   0.20660   0.00000  Uiso   1.00
O40    O     0.49805   0.42749   0.13196   0.00000  Uiso   1.00
H41    H     0.99978   0.21860   0.33161   0.00000  Uiso   1.00
H42    H     0.99944   0.10454   0.78345   0.00000  Uiso   1.00
C43    C     0.99995   0.24284   0.17992   0.00000  Uiso   1.00
C44    C     0.99954   0.14354   0.79340   0.00000  Uiso   1.00
O45    O     0.99805   0.07251   0.86804   0.00000  Uiso   1.00
H46    H     0.99978   0.71860   0.83161   0.00000  Uiso   1.00
H47    H     0.99944   0.60454   0.28345   0.00000  Uiso   1.00
C48    C     0.99995   0.74284   0.67992   0.00000  Uiso   1.00
C49    C     0.99954   0.64354   0.29340   0.00000  Uiso   1.00
O50    O     0.99805   0.57251   0.36804   0.00000  Uiso   1.00
H51    H     0.49978   0.21860   0.83161   0.00000  Uiso   1.00
H52    H     0.49944   0.10454   0.28345   0.00000  Uiso   1.00
C53    C     0.49995   0.24284   0.67992   0.00000  Uiso   1.00
C54    C     0.49954   0.14354   0.29340   0.00000  Uiso   1.00
O55    O     0.49805   0.07251   0.36804   0.00000  Uiso   1.00
H56    H     0.49978   0.71860   0.33161   0.00000  Uiso   1.00
H57    H     0.49944   0.60454   0.78345   0.00000  Uiso   1.00
C58    C     0.49995   0.74284   0.17992   0.00000  Uiso   1.00
C59    C     0.49954   0.64354   0.79340   0.00000  Uiso   1.00
O60    O     0.49805   0.57251   0.86804   0.00000  Uiso   1.00
H61    H     0.00022   0.78140   0.33161   0.00000  Uiso   1.00
H62    H     0.00056   0.89546   0.78345   0.00000  Uiso   1.00
C63    C     0.00005   0.75716   0.17992   0.00000  Uiso   1.00
C64    C     0.00046   0.85646   0.79340   0.00000  Uiso   1.00
O65    O     0.00195   0.92749   0.86804   0.00000  Uiso   1.00
H66    H     0.00022   0.28140   0.83161   0.00000  Uiso   1.00
H67    H     0.00056   0.39546   0.28345   0.00000  Uiso   1.00
C68    C     0.00005   0.25716   0.67992   0.00000  Uiso   1.00
C69    C     0.00046   0.35646   0.29340   0.00000  Uiso   1.00
O70    O     0.00195   0.42749   0.36804   0.00000  Uiso   1.00
H71    H     0.50022   0.78140   0.83161   0.00000  Uiso   1.00
H72    H     0.50056   0.89546   0.28345   0.00000  Uiso   1.00
C73    C     0.50005   0.75716   0.67992   0.00000  Uiso   1.00
C74    C     0.50046   0.85646   0.29340   0.00000  Uiso   1.00
O75    O     0.50195   0.92749   0.36804   0.00000  Uiso   1.00
H76    H     0.50022   0.28140   0.33161   0.00000  Uiso   1.00
H77    H     0.50056   0.39546   0.78345   0.00000  Uiso   1.00
C78    C     0.50005   0.25716   0.17992   0.00000  Uiso   1.00
C79    C     0.50046   0.35646   0.79340   0.00000  Uiso   1.00
O80    O     0.50195   0.42749   0.86804   0.00000  Uiso   1.00
H81    H     0.66839   0.00022   0.21860   0.00000  Uiso   1.00
H82    H     0.21655   0.00056   0.10454   0.00000  Uiso   1.00
C83    C     0.82008   0.00005   0.24284   0.00000  Uiso   1.00
C84    C     0.20660   0.00046   0.14354   0.00000  Uiso   1.00
O85    O     0.13196   0.00195   0.07251   0.00000  Uiso   1.00
H86    H     0.66839   0.50022   0.71860   0.00000  Uiso   1.00
H87    H     0.21655   0.50056   0.60454   0.00000  Uiso   1.00
C88    C     0.82008   0.50005   0.74284   0.00000  Uiso   1.00
C89    C     0.20660   0.50046   0.64354   0.00000  Uiso   1.00
O90    O     0.13196   0.50195   0.57251   0.00000  Uiso   1.00
H91    H     0.16839   0.00022   0.71860   0.00000  Uiso   1.00
H92    H     0.71655   0.00056   0.60454   0.00000  Uiso   1.00
C93    C     0.32008   0.00005   0.74284   0.00000  Uiso   1.00
C94    C     0.70660   0.00046   0.64354   0.00000  Uiso   1.00
O95    O     0.63196   0.00195   0.57251   0.00000  Uiso   1.00
H96    H     0.16839   0.50022   0.21860   0.00000  Uiso   1.00
H97    H     0.71655   0.50056   0.10454   0.00000  Uiso   1.00
C98    C     0.32008   0.50005   0.24284   0.00000  Uiso   1.00
C99    C     0.70660   0.50046   0.14354   0.00000  Uiso   1.00
O100   O     0.63196   0.50195   0.07251   0.00000  Uiso   1.00
H101   H     0.66839   0.99978   0.78140   0.00000  Uiso   1.00
H102   H     0.21655   0.99944   0.89546   0.00000  Uiso   1.00
C103   C     0.82008   0.99995   0.75716   0.00000  Uiso   1.00
C104   C     0.20660   0.99954   0.85646   0.00000  Uiso   1.00
O105   O     0.13196   0.99805   0.92749   0.00000  Uiso   1.00
H106   H     0.66839   0.49978   0.28140   0.00000  Uiso   1.00
H107   H     0.21655   0.49944   0.39546   0.00000  Uiso   1.00
C108   C     0.82008   0.49995   0.25716   0.00000  Uiso   1.00
C109   C     0.20660   0.49954   0.35646   0.00000  Uiso   1.00
O110   O     0.13196   0.49805   0.42749   0.00000  Uiso   1.00
H111   H     0.16839   0.99978   0.28140   0.00000  Uiso   1.00
H112   H     0.71655   0.99944   0.39546   0.00000  Uiso   1.00
C113   C     0.32008   0.99995   0.25716   0.00000  Uiso   1.00
C114   C     0.70660   0.99954   0.35646   0.00000  Uiso   1.00
O115   O     0.63196   0.99805   0.42749   0.00000  Uiso   1.00
H116   H     0.16839   0.49978   0.78140   0.00000  Uiso   1.00
H117   H     0.71655   0.49944   0.89546   0.00000  Uiso   1.00
C118   C     0.32008   0.49995   0.75716   0.00000  Uiso   1.00
C119   C     0.70660   0.49954   0.85646   0.00000  Uiso   1.00
O120   O     0.63196   0.49805   0.92749   0.00000  Uiso   1.00
H121   H     0.33161   0.99978   0.21860   0.00000  Uiso   1.00
H122   H     0.78345   0.99944   0.10454   0.00000  Uiso   1.00
C123   C     0.17992   0.99995   0.24284   0.00000  Uiso   1.00
C124   C     0.79340   0.99954   0.14354   0.00000  Uiso   1.00
O125   O     0.86804   0.99805   0.07251   0.00000  Uiso   1.00
H126   H     0.33161   0.49978   0.71860   0.00000  Uiso   1.00
H127   H     0.78345   0.49944   0.60454   0.00000  Uiso   1.00
C128   C     0.17992   0.49995   0.74284   0.00000  Uiso   1.00
C129   C     0.79340   0.49954   0.64354   0.00000  Uiso   1.00
O130   O     0.86804   0.49805   0.57251   0.00000  Uiso   1.00
H131   H     0.83161   0.99978   0.71860   0.00000  Uiso   1.00
H132   H     0.28345   0.99944   0.60454   0.00000  Uiso   1.00
C133   C     0.67992   0.99995   0.74284   0.00000  Uiso   1.00
C134   C     0.29340   0.99954   0.64354   0.00000  Uiso   1.00
O135   O     0.36804   0.99805   0.57251   0.00000  Uiso   1.00
H136   H     0.83161   0.49978   0.21860   0.00000  Uiso   1.00
H137   H     0.28345   0.49944   0.10454   0.00000  Uiso   1.00
C138   C     0.67992   0.49995   0.24284   0.00000  Uiso   1.00
C139   C     0.29340   0.49954   0.14354   0.00000  Uiso   1.00
O140   O     0.36804   0.49805   0.07251   0.00000  Uiso   1.00
H141   H     0.33161   0.00022   0.78140   0.00000  Uiso   1.00
H142   H     0.78345   0.00056   0.89546   0.00000  Uiso   1.00
C143   C     0.17992   0.00005   0.75716   0.00000  Uiso   1.00
C144   C     0.79340   0.00046   0.85646   0.00000  Uiso   1.00
O145   O     0.86804   0.00195   0.92749   0.00000  Uiso   1.00
H146   H     0.33161   0.50022   0.28140   0.00000  Uiso   1.00
H147   H     0.78345   0.50056   0.39546   0.00000  Uiso   1.00
C148   C     0.17992   0.50005   0.25716   0.00000  Uiso   1.00
C149   C     0.79340   0.50046   0.35646   0.00000  Uiso   1.00
O150   O     0.86804   0.50195   0.42749   0.00000  Uiso   1.00
H151   H     0.83161   0.00022   0.28140   0.00000  Uiso   1.00
H152   H     0.28345   0.00056   0.39546   0.00000  Uiso   1.00
C153   C     0.67992   0.00005   0.25716   0.00000  Uiso   1.00
C154   C     0.29340   0.00046   0.35646   0.00000  Uiso   1.00
O155   O     0.36804   0.00195   0.42749   0.00000  Uiso   1.00
H156   H     0.83161   0.50022   0.78140   0.00000  Uiso   1.00
H157   H     0.28345   0.50056   0.89546   0.00000  Uiso   1.00
C158   C     0.67992   0.50005   0.75716   0.00000  Uiso   1.00
C159   C     0.29340   0.50046   0.85646   0.00000  Uiso   1.00
O160   O     0.36804   0.50195   0.92749   0.00000  Uiso   1.00
H161   H     0.21860   0.66839   0.00022   0.00000  Uiso   1.00
H162   H     0.10454   0.21655   0.00056   0.00000  Uiso   1.00
C163   C     0.24284   0.82008   0.00005   0.00000  Uiso   1.00
C164   C     0.14354   0.20660   0.00046   0.00000  Uiso   1.00
O165   O     0.07251   0.13196   0.00195   0.00000  Uiso   1.00
H166   H     0.21860   0.16839   0.50022   0.00000  Uiso   1.00
H167   H     0.10454   0.71655   0.50056   0.00000  Uiso   1.00
C168   C     0.24284   0.32008   0.50005   0.00000  Uiso   1.00
C169   C     0.14354   0.70660   0.50046   0.00000  Uiso   1.00
O170   O     0.07251   0.63196   0.50195   0.00000  Uiso   1.00
H171   H     0.71860   0.66839   0.50022   0.00000  Uiso   1.00
H172   H     0.60454   0.21655   0.50056   0.00000  Uiso   1.00
C173   C     0.74284   0.82008   0.50005   0.00000  Uiso   1.00
C174   C     0.64354   0.20660   0.50046   0.00000  Uiso   1.00
O175   O     0.57251   0.13196   0.50195   0.00000  Uiso   1.00
H176   H     0.71860   0.16839   0.00022   0.00000  Uiso   1.00
H177   H     0.60454   0.71655   0.00056   0.00000  Uiso   1.00
C178   C     0.74284   0.32008   0.00005   0.00000  Uiso   1.00
C179   C     0.64354   0.70660   0.00046   0.00000  Uiso   1.00
O180   O     0.57251   0.63196   0.00195   0.00000  Uiso   1.00
H181   H     0.78140   0.66839   0.99978   0.00000  Uiso   1.00
H182   H     0.89546   0.21655   0.99944   0.00000  Uiso   1.00
C183   C     0.75716   0.82008   0.99995   0.00000  Uiso   1.00
C184   C     0.85646   0.20660   0.99954   0.00000  Uiso   1.00
O185   O     0.92749   0.13196   0.99805   0.00000  Uiso   1.00
H186   H     0.78140   0.16839   0.49978   0.00000  Uiso   1.00
H187   H     0.89546   0.71655   0.49944   0.00000  Uiso   1.00
C188   C     0.75716   0.32008   0.49995   0.00000  Uiso   1.00
C189   C     0.85646   0.70660   0.49954   0.00000  Uiso   1.00
O190   O     0.92749   0.63196   0.49805   0.00000  Uiso   1.00
H191   H     0.28140   0.66839   0.49978   0.00000  Uiso   1.00
H192   H     0.39546   0.21655   0.49944   0.00000  Uiso   1.00
C193   C     0.25716   0.82008   0.49995   0.00000  Uiso   1.00
C194   C     0.35646   0.20660   0.49954   0.00000  Uiso   1.00
O195   O     0.42749   0.13196   0.49805   0.00000  Uiso   1.00
H196   H     0.28140   0.16839   0.99978   0.00000  Uiso   1.00
H197   H     0.39546   0.71655   0.99944   0.00000  Uiso   1.00
C198   C     0.25716   0.32008   0.99995   0.00000  Uiso   1.00
C199   C     0.35646   0.70660   0.99954   0.00000  Uiso   1.00
O200   O     0.42749   0.63196   0.99805   0.00000  Uiso   1.00
H201   H     0.21860   0.33161   0.99978   0.00000  Uiso   1.00
H202   H     0.10454   0.78345   0.99944   0.00000  Uiso   1.00
C203   C     0.24284   0.17992   0.99995   0.00000  Uiso   1.00
C204   C     0.14354   0.79340   0.99954   0.00000  Uiso   1.00
O205   O     0.07251   0.86804   0.99805   0.00000  Uiso   1.00
H206   H     0.21860   0.83161   0.49978   0.00000  Uiso   1.00
H207   H     0.10454   0.28345   0.49944   0.00000  Uiso   1.00
C208   C     0.24284   0.67992   0.49995   0.00000  Uiso   1.00
C209   C     0.14354   0.29340   0.49954   0.00000  Uiso   1.00
O210   O     0.07251   0.36804   0.49805   0.00000  Uiso   1.00
H211   H     0.71860   0.33161   0.49978   0.00000  Uiso   1.00
H212   H     0.60454   0.78345   0.49944   0.00000  Uiso   1.00
C213   C     0.74284   0.17992   0.49995   0.00000  Uiso   1.00
C214   C     0.64354   0.79340   0.49954   0.00000  Uiso   1.00
O215   O     0.57251   0.86804   0.49805   0.00000  Uiso   1.00
H216   H     0.71860   0.83161   0.99978   0.00000  Uiso   1.00
H217   H     0.60454   0.28345   0.99944   0.00000  Uiso   1.00
C218   C     0.74284   0.67992   0.99995   0.00000  Uiso   1.00
C219   C     0.64354   0.29340   0.99954   0.00000  Uiso   1.00
O220   O     0.57251   0.36804   0.99805   0.00000  Uiso   1.00
H221   H     0.78140   0.33161   0.00022   0.00000  Uiso   1.00
H222   H     0.89546   0.78345   0.00056   0.00000  Uiso   1.00
C223   C     0.75716   0.17992   0.00005   0.00000  Uiso   1.00
C224   C     0.85646   0.79340   0.00046   0.00000  Uiso   1.00
O225   O     0.92749   0.86804   0.00195   0.00000  Uiso   1.00
H226   H     0.78140   0.83161   0.50022   0.00000  Uiso   1.00
H227   H     0.89546   0.28345   0.50056   0.00000  Uiso   1.00
C228   C     0.75716   0.67992   0.50005   0.00000  Uiso   1.00
C229   C     0.85646   0.29340   0.50046   0.00000  Uiso   1.00
O230   O     0.92749   0.36804   0.50195   0.00000  Uiso   1.00
H231   H     0.28140   0.33161   0.50022   0.00000  Uiso   1.00
H232   H     0.39546   0.78345   0.50056   0.00000  Uiso   1.00
C233   C     0.25716   0.17992   0.50005   0.00000  Uiso   1.00
C234   C     0.35646   0.79340   0.50046   0.00000  Uiso   1.00
O235   O     0.42749   0.86804   0.50195   0.00000  Uiso   1.00
H236   H     0.28140   0.83161   0.00022   0.00000  Uiso   1.00
H237   H     0.39546   0.28345   0.00056   0.00000  Uiso   1.00
C238   C     0.25716   0.67992   0.00005   0.00000  Uiso   1.00
C239   C     0.35646   0.29340   0.00046   0.00000  Uiso   1.00
O240   O     0.42749   0.36804   0.00195   0.00000  Uiso   1.00
H241   H     0.21860   0.00022   0.66839   0.00000  Uiso   1.00
H242   H     0.10454   0.00056   0.21655   0.00000  Uiso   1.00
C243   C     0.24284   0.00005   0.82008   0.00000  Uiso   1.00
C244   C     0.14354   0.00046   0.20660   0.00000  Uiso   1.00
O245   O     0.07251   0.00195   0.13196   0.00000  Uiso   1.00
H246   H     0.21860   0.50022   0.16839   0.00000  Uiso   1.00
H247   H     0.10454   0.50056   0.71655   0.00000  Uiso   1.00
C248   C     0.24284   0.50005   0.32008   0.00000  Uiso   1.00
C249   C     0.14354   0.50046   0.70660   0.00000  Uiso   1.00
O250   O     0.07251   0.50195   0.63196   0.00000  Uiso   1.00
H251   H     0.71860   0.00022   0.16839   0.00000  Uiso   1.00
H252   H     0.60454   0.00056   0.71655   0.00000  Uiso   1.00
C253   C     0.74284   0.00005   0.32008   0.00000  Uiso   1.00
C254   C     0.64354   0.00046   0.70660   0.00000  Uiso   1.00
O255   O     0.57251   0.00195   0.63196   0.00000  Uiso   1.00
H256   H     0.71860   0.50022   0.66839   0.00000  Uiso   1.00
H257   H     0.60454   0.50056   0.21655   0.00000  Uiso   1.00
C258   C     0.74284   0.50005   0.82008   0.00000  Uiso   1.00
C259   C     0.64354   0.50046   0.20660   0.00000  Uiso   1.00
O260   O     0.57251   0.50195   0.13196   0.00000  Uiso   1.00
H261   H     0.78140   0.99978   0.66839   0.00000  Uiso   1.00
H262   H     0.89546   0.99944   0.21655   0.00000  Uiso   1.00
C263   C     0.75716   0.99995   0.82008   0.00000  Uiso   1.00
C264   C     0.85646   0.99954   0.20660   0.00000  Uiso   1.00
O265   O     0.92749   0.99805   0.13196   0.00000  Uiso   1.00
H266   H     0.78140   0.49978   0.16839   0.00000  Uiso   1.00
H267   H     0.89546   0.49944   0.71655   0.00000  Uiso   1.00
C268   C     0.75716   0.49995   0.32008   0.00000  Uiso   1.00
C269   C     0.85646   0.49954   0.70660   0.00000  Uiso   1.00
O270   O     0.92749   0.49805   0.63196   0.00000  Uiso   1.00
H271   H     0.28140   0.99978   0.16839   0.00000  Uiso   1.00
H272   H     0.39546   0.99944   0.71655   0.00000  Uiso   1.00
C273   C     0.25716   0.99995   0.32008   0.00000  Uiso   1.00
C274   C     0.35646   0.99954   0.70660   0.00000  Uiso   1.00
O275   O     0.42749   0.99805   0.63196   0.00000  Uiso   1.00
H276   H     0.28140   0.49978   0.66839   0.00000  Uiso   1.00
H277   H     0.39546   0.49944   0.21655   0.00000  Uiso   1.00
C278   C     0.25716   0.49995   0.82008   0.00000  Uiso   1.00
C279   C     0.35646   0.49954   0.20660   0.00000  Uiso   1.00
O280   O     0.42749   0.49805   0.13196   0.00000  Uiso   1.00
H281   H     0.21860   0.99978   0.33161   0.00000  Uiso   1.00
H282   H     0.10454   0.99944   0.78345   0.00000  Uiso   1.00
C283   C     0.24284   0.99995   0.17992   0.00000  Uiso   1.00
C284   C     0.14354   0.99954   0.79340   0.00000  Uiso   1.00
O285   O     0.07251   0.99805   0.86804   0.00000  Uiso   1.00
H286   H     0.21860   0.49978   0.83161   0.00000  Uiso   1.00
H287   H     0.10454   0.49944   0.28345   0.00000  Uiso   1.00
C288   C     0.24284   0.49995   0.67992   0.00000  Uiso   1.00
C289   C     0.14354   0.49954   0.29340   0.00000  Uiso   1.00
O290   O     0.07251   0.49805   0.36804   0.00000  Uiso   1.00
H291   H     0.71860   0.99978   0.83161   0.00000  Uiso   1.00
H292   H     0.60454   0.99944   0.28345   0.00000  Uiso   1.00
C293   C     0.74284   0.99995   0.67992   0.00000  Uiso   1.00
C294   C     0.64354   0.99954   0.29340   0.00000  Uiso   1.00
O295   O     0.57251   0.99805   0.36804   0.00000  Uiso   1.00
H296   H     0.71860   0.49978   0.33161   0.00000  Uiso   1.00
H297   H     0.60454   0.49944   0.78345   0.00000  Uiso   1.00
C298   C     0.74284   0.49995   0.17992   0.00000  Uiso   1.00
C299   C     0.64354   0.49954   0.79340   0.00000  Uiso   1.00
O300   O     0.57251   0.49805   0.86804   0.00000  Uiso   1.00
H301   H     0.78140   0.00022   0.33161   0.00000  Uiso   1.00
H302   H     0.89546   0.00056   0.78345   0.00000  Uiso   1.00
C303   C     0.75716   0.00005   0.17992   0.00000  Uiso   1.00
C304   C     0.85646   0.00046   0.79340   0.00000  Uiso   1.00
O305   O     0.92749   0.00195   0.86804   0.00000  Uiso   1.00
H306   H     0.78140   0.50022   0.83161   0.00000  Uiso   1.00
H307   H     0.89546   0.50056   0.28345   0.00000  Uiso   1.00
C308   C     0.75716   0.50005   0.67992   0.00000  Uiso   1.00
C309   C     0.85646   0.50046   0.29340   0.00000  Uiso   1.00
O310   O     0.92749   0.50195   0.36804   0.00000  Uiso   1.00
H311   H     0.28140   0.00022   0.83161   0.00000  Uiso   1.00
H312   H     0.39546   0.00056   0.28345   0.00000  Uiso   1.00
C313   C     0.25716   0.00005   0.67992   0.00000  Uiso   1.00
C314   C     0.35646   0.00046   0.29340   0.00000  Uiso   1.00
O315   O     0.42749   0.00195   0.36804   0.00000  Uiso   1.00
H316   H     0.28140   0.50022   0.33161   0.00000  Uiso   1.00
H317   H     0.39546   0.50056   0.78345   0.00000  Uiso   1.00
C318   C     0.25716   0.50005   0.17992   0.00000  Uiso   1.00
C319   C     0.35646   0.50046   0.79340   0.00000  Uiso   1.00
O320   O     0.42749   0.50195   0.86804   0.00000  Uiso   1.00
H321   H     0.00022   0.66839   0.21860   0.00000  Uiso   1.00
H322   H     0.00056   0.21655   0.10454   0.00000  Uiso   1.00
C323   C     0.00005   0.82008   0.24284   0.00000  Uiso   1.00
C324   C     0.00046   0.20660   0.14354   0.00000  Uiso   1.00
O325   O     0.00195   0.13196   0.07251   0.00000  Uiso   1.00
H326   H     0.00022   0.16839   0.71860   0.00000  Uiso   1.00
H327   H     0.00056   0.71655   0.60454   0.00000  Uiso   1.00
C328   C     0.00005   0.32008   0.74284   0.00000  Uiso   1.00
C329   C     0.00046   0.70660   0.64354   0.00000  Uiso   1.00
O330   O     0.00195   0.63196   0.57251   0.00000  Uiso   1.00
H331   H     0.50022   0.66839   0.71860   0.00000  Uiso   1.00
H332   H     0.50056   0.21655   0.60454   0.00000  Uiso   1.00
C333   C     0.50005   0.82008   0.74284   0.00000  Uiso   1.00
C334   C     0.50046   0.20660   0.64354   0.00000  Uiso   1.00
O335   O     0.50195   0.13196   0.57251   0.00000  Uiso   1.00
H336   H     0.50022   0.16839   0.21860   0.00000  Uiso   1.00
H337   H     0.50056   0.71655   0.10454   0.00000  Uiso   1.00
C338   C     0.50005   0.32008   0.24284   0.00000  Uiso   1.00
C339   C     0.50046   0.70660   0.14354   0.00000  Uiso   1.00
O340   O     0.50195   0.63196   0.07251   0.00000  Uiso   1.00
H341   H     0.99978   0.66839   0.78140   0.00000  Uiso   1.00
H342   H     0.99944   0.21655   0.89546   0.00000  Uiso   1.00
C343   C     0.99995   0.82008   0.75716   0.00000  Uiso   1.00
C344   C     0.99954   0.20660   0.85646   0.00000  Uiso   1.00
O345   O     0.99805   0.13196   0.92749   0.00000  Uiso   1.00
H346   H     0.99978   0.16839   0.28140   0.00000  Uiso   1.00
H347   H     0.99944   0.71655   0.39546   0.00000  Uiso   1.00
C348   C     0.99995   0.32008   0.25716   0.00000  Uiso   1.00
C349   C     0.99954   0.70660   0.35646   0.00000  Uiso   1.00
O350   O     0.99805   0.63196   0.42749   0.00000  Uiso   1.00
H351   H     0.49978   0.66839   0.28140   0.00000  Uiso   1.00
H352   H     0.49944   0.21655   0.39546   0.00000  Uiso   1.00
C353   C     0.49995   0.82008   0.25716   0.00000  Uiso   1.00
C354   C     0.49954   0.20660   0.35646   0.00000  Uiso   1.00
O355   O     0.49805   0.13196   0.42749   0.00000  Uiso   1.00
H356   H     0.49978   0.16839   0.78140   0.00000  Uiso   1.00
H357   H     0.49944   0.71655   0.89546   0.00000  Uiso   1.00
C358   C     0.49995   0.32008   0.75716   0.00000  Uiso   1.00
C359   C     0.49954   0.70660   0.85646   0.00000  Uiso   1.00
O360   O     0.49805   0.63196   0.92749   0.00000  Uiso   1.00
H361   H     0.99978   0.33161   0.21860   0.00000  Uiso   1.00
H362   H     0.99944   0.78345   0.10454   0.00000  Uiso   1.00
C363   C     0.99995   0.17992   0.24284   0.00000  Uiso   1.00
C364   C     0.99954   0.79340   0.14354   0.00000  Uiso   1.00
O365   O     0.99805   0.86804   0.07251   0.00000  Uiso   1.00
H366   H     0.99978   0.83161   0.71860   0.00000  Uiso   1.00
H367   H     0.99944   0.28345   0.60454   0.00000  Uiso   1.00
C368   C     0.99995   0.67992   0.74284   0.00000  Uiso   1.00
C369   C     0.99954   0.29340   0.64354   0.00000  Uiso   1.00
O370   O     0.99805   0.36804   0.57251   0.00000  Uiso   1.00
H371   H     0.49978   0.33161   0.71860   0.00000  Uiso   1.00
H372   H     0.49944   0.78345   0.60454   0.00000  Uiso   1.00
C373   C     0.49995   0.17992   0.74284   0.00000  Uiso   1.00
C374   C     0.49954   0.79340   0.64354   0.00000  Uiso   1.00
O375   O     0.49805   0.86804   0.57251   0.00000  Uiso   1.00
H376   H     0.49978   0.83161   0.21860   0.00000  Uiso   1.00
H377   H     0.49944   0.28345   0.10454   0.00000  Uiso   1.00
C378   C     0.49995   0.67992   0.24284   0.00000  Uiso   1.00
C379   C     0.49954   0.29340   0.14354   0.00000  Uiso   1.00
O380   O     0.49805   0.36804   0.07251   0.00000  Uiso   1.00
H381   H     0.00022   0.33161   0.78140   0.00000  Uiso   1.00
H382   H     0.00056   0.78345   0.89546   0.00000  Uiso   1.00
C383   C     0.00005   0.17992   0.75716   0.00000  Uiso   1.00
C384   C     0.00046   0.79340   0.85646   0.00000  Uiso   1.00
O385   O     0.00195   0.86804   0.92749   0.00000  Uiso   1.00
H386   H     0.00022   0.83161   0.28140   0.00000  Uiso   1.00
H387   H     0.00056   0.28345   0.39546   0.00000  Uiso   1.00
C388   C     0.00005   0.67992   0.25716   0.00000  Uiso   1.00
C389   C     0.00046   0.29340   0.35646   0.00000  Uiso   1.00
O390   O     0.00195   0.36804   0.42749   0.00000  Uiso   1.00
H391   H     0.50022   0.33161   0.28140   0.00000  Uiso   1.00
H392   H     0.50056   0.78345   0.39546   0.00000  Uiso   1.00
C393   C     0.50005   0.17992   0.25716   0.00000  Uiso   1.00
C394   C     0.50046   0.79340   0.35646   0.00000  Uiso   1.00
O395   O     0.50195   0.86804   0.42749   0.00000  Uiso   1.00
H396   H     0.50022   0.83161   0.78140   0.00000  Uiso   1.00
H397   H     0.50056   0.28345   0.89546   0.00000  Uiso   1.00
C398   C     0.50005   0.67992   0.75716   0.00000  Uiso   1.00
C399   C     0.50046   0.29340   0.85646   0.00000  Uiso   1.00
O400   O     0.50195   0.36804   0.92749   0.00000  Uiso   1.00
H401   H     0.66839   0.21860   0.00022   0.00000  Uiso   1.00
H402   H     0.21655   0.10454   0.00056   0.00000  Uiso   1.00
C403   C     0.82008   0.24284   0.00005   0.00000  Uiso   1.00
C404   C     0.20660   0.14354   0.00046   0.00000  Uiso   1.00
O405   O     0.13196   0.07251   0.00195   0.00000  Uiso   1.00
H406   H     0.66839   0.71860   0.50022   0.00000  Uiso   1.00
H407   H     0.21655   0.60454   0.50056   0.00000  Uiso   1.00
C408   C     0.82008   0.74284   0.50005   0.00000  Uiso   1.00
C409   C     0.20660   0.64354   0.50046   0.00000  Uiso   1.00
O410   O     0.13196   0.57251   0.50195   0.00000  Uiso   1.00
H411   H     0.16839   0.21860   0.50022   0.00000  Uiso   1.00
H412   H     0.71655   0.10454   0.50056   0.00000  Uiso   1.00
C413   C     0.32008   0.24284   0.50005   0.00000  Uiso   1.00
C414   C     0.70660   0.14354   0.50046   0.00000  Uiso   1.00
O415   O     0.63196   0.07251   0.50195   0.00000  Uiso   1.00
H416   H     0.16839   0.71860   0.00022   0.00000  Uiso   1.00
H417   H     0.71655   0.60454   0.00056   0.00000  Uiso   1.00
C418   C     0.32008   0.74284   0.00005   0.00000  Uiso   1.00
C419   C     0.70660   0.64354   0.00046   0.00000  Uiso   1.00
O420   O     0.63196   0.57251   0.00195   0.00000  Uiso   1.00
H421   H     0.66839   0.78140   0.99978   0.00000  Uiso   1.00
H422   H     0.21655   0.89546   0.99944   0.00000  Uiso   1.00
C423   C     0.82008   0.75716   0.99995   0.00000  Uiso   1.00
C424   C     0.20660   0.85646   0.99954   0.00000  Uiso   1.00
O425   O     0.13196   0.92749   0.99805   0.00000  Uiso   1.00
H426   H     0.66839   0.28140   0.49978   0.00000  Uiso   1.00
H427   H     0.21655   0.39546   0.49944   0.00000  Uiso   1.00
C428   C     0.82008   0.25716   0.49995   0.00000  Uiso   1.00
C429   C     0.20660   0.35646   0.49954   0.00000  Uiso   1.00
O430   O     0.13196   0.42749   0.49805   0.00000  Uiso   1.00
H431   H     0.16839   0.78140   0.49978   0.00000  Uiso   1.00
H432   H     0.71655   0.89546   0.49944   0.00000  Uiso   1.00
C433   C     0.32008   0.75716   0.49995   0.00000  Uiso   1.00
C434   C     0.70660   0.85646   0.49954   0.00000  Uiso   1.00
O435   O     0.63196   0.92749   0.49805   0.00000  Uiso   1.00
H436   H     0.16839   0.28140   0.99978   0.00000  Uiso   1.00
H437   H     0.71655   0.39546   0.99944   0.00000  Uiso   1.00
C438   C     0.32008   0.25716   0.99995   0.00000  Uiso   1.00
C439   C     0.70660   0.35646   0.99954   0.00000  Uiso   1.00
O440   O     0.63196   0.42749   0.99805   0.00000  Uiso   1.00
H441   H     0.33161   0.21860   0.99978   0.00000  Uiso   1.00
H442   H     0.78345   0.10454   0.99944   0.00000  Uiso   1.00
C443   C     0.17992   0.24284   0.99995   0.00000  Uiso   1.00
C444   C     0.79340   0.14354   0.99954   0.00000  Uiso   1.00
O445   O     0.86804   0.07251   0.99805   0.00000  Uiso   1.00
H446   H     0.33161   0.71860   0.49978   0.00000  Uiso   1.00
H447   H     0.78345   0.60454   0.49944   0.00000  Uiso   1.00
C448   C     0.17992   0.74284   0.49995   0.00000  Uiso   1.00
C449   C     0.79340   0.64354   0.49954   0.00000  Uiso   1.00
O450   O     0.86804   0.57251   0.49805   0.00000  Uiso   1.00
H451   H     0.83161   0.21860   0.49978   0.00000  Uiso   1.00
H452   H     0.28345   0.10454   0.49944   0.00000  Uiso   1.00
C453   C     0.67992   0.24284   0.49995   0.00000  Uiso   1.00
C454   C     0.29340   0.14354   0.49954   0.00000  Uiso   1.00
O455   O     0.36804   0.07251   0.49805   0.00000  Uiso   1.00
H456   H     0.83161   0.71860   0.99978   0.00000  Uiso   1.00
H457   H     0.28345   0.60454   0.99944   0.00000  Uiso   1.00
C458   C     0.67992   0.74284   0.99995   0.00000  Uiso   1.00
C459   C     0.29340   0.64354   0.99954   0.00000  Uiso   1.00
O460   O     0.36804   0.57251   0.99805   0.00000  Uiso   1.00
H461   H     0.33161   0.78140   0.00022   0.00000  Uiso   1.00
H462   H     0.78345   0.89546   0.00056   0.00000  Uiso   1.00
C463   C     0.17992   0.75716   0.00005   0.00000  Uiso   1.00
C464   C     0.79340   0.85646   0.00046   0.00000  Uiso   1.00
O465   O     0.86804   0.92749   0.00195   0.00000  Uiso   1.00
H466   H     0.33161   0.28140   0.50022   0.00000  Uiso   1.00
H467   H     0.78345   0.39546   0.50056   0.00000  Uiso   1.00
C468   C     0.17992   0.25716   0.50005   0.00000  Uiso   1.00
C469   C     0.79340   0.35646   0.50046   0.00000  Uiso   1.00
O470   O     0.86804   0.42749   0.50195   0.00000  Uiso   1.00
H471   H     0.83161   0.78140   0.50022   0.00000  Uiso   1.00
H472   H     0.28345   0.89546   0.50056   0.00000  Uiso   1.00
C473   C     0.67992   0.75716   0.50005   0.00000  Uiso   1.00
C474   C     0.29340   0.85646   0.50046   0.00000  Uiso   1.00
O475   O     0.36804   0.92749   0.50195   0.00000  Uiso   1.00
H476   H     0.83161   0.28140   0.00022   0.00000  Uiso   1.00
H477   H     0.28345   0.39546   0.00056   0.00000  Uiso   1.00
C478   C     0.67992   0.25716   0.00005   0.00000  Uiso   1.00
C479   C     0.29340   0.35646   0.00046   0.00000  Uiso   1.00
O480   O     0.36804   0.42749   0.00195   0.00000  Uiso   1.00
Zr481  Zr    0.00000   0.00000   0.09246   0.00000  Uiso   1.00
Zr482  Zr    0.00000   0.50000   0.59246   0.00000  Uiso   1.00
Zr483  Zr    0.50000   0.00000   0.59246   0.00000  Uiso   1.00
Zr484  Zr    0.50000   0.50000   0.09246   0.00000  Uiso   1.00
Zr485  Zr    0.00000   0.00000   0.90754   0.00000  Uiso   1.00
Zr486  Zr    0.00000   0.50000   0.40754   0.00000  Uiso   1.00
Zr487  Zr    0.50000   0.00000   0.40754   0.00000  Uiso   1.00
Zr488  Zr    0.50000   0.50000   0.90754   0.00000  Uiso   1.00
Zr489  Zr    0.09246   0.00000   0.00000   0.00000  Uiso   1.00
Zr490  Zr    0.09246   0.50000   0.50000   0.00000  Uiso   1.00
Zr491  Zr    0.59246   0.00000   0.50000   0.00000  Uiso   1.00
Zr492  Zr    0.59246   0.50000   0.00000   0.00000  Uiso   1.00
Zr493  Zr    0.90754   0.00000   0.00000   0.00000  Uiso   1.00
Zr494  Zr    0.90754   0.50000   0.50000   0.00000  Uiso   1.00
Zr495  Zr    0.40754   0.00000   0.50000   0.00000  Uiso   1.00
Zr496  Zr    0.40754   0.50000   0.00000   0.00000  Uiso   1.00
Zr497  Zr    0.00000   0.09246   0.00000   0.00000  Uiso   1.00
Zr498  Zr    0.00000   0.59246   0.50000   0.00000  Uiso   1.00
Zr499  Zr    0.50000   0.09246   0.50000   0.00000  Uiso   1.00
Zr500  Zr    0.50000   0.59246   0.00000   0.00000  Uiso   1.00
Zr501  Zr    0.00000   0.90754   0.00000   0.00000  Uiso   1.00
Zr502  Zr    0.00000   0.40754   0.50000   0.00000  Uiso   1.00
Zr503  Zr    0.50000   0.90754   0.50000   0.00000  Uiso   1.00
Zr504  Zr    0.50000   0.40754   0.00000   0.00000  Uiso   1.00
H505   H     0.07280   0.42720   0.57280   0.00000  Uiso   1.00
H506   H     0.07280   0.92720   0.07280   0.00000  Uiso   1.00
H507   H     0.92720   0.57280   0.57280   0.00000  Uiso   1.00
H508   H     0.92720   0.07280   0.07280   0.00000  Uiso   1.00
H509   H     0.92720   0.42720   0.42720   0.00000  Uiso   1.00
H510   H     0.92720   0.92720   0.92720   0.00000  Uiso   1.00
H511   H     0.07280   0.57280   0.42720   0.00000  Uiso   1.00
H512   H     0.07280   0.07280   0.92720   0.00000  Uiso   1.00
H513   H     0.57280   0.07280   0.42720   0.00000  Uiso   1.00
H514   H     0.57280   0.92720   0.57280   0.00000  Uiso   1.00
H515   H     0.42720   0.92720   0.42720   0.00000  Uiso   1.00
H516   H     0.42720   0.07280   0.57280   0.00000  Uiso   1.00
H517   H     0.42720   0.57280   0.07280   0.00000  Uiso   1.00
H518   H     0.57280   0.57280   0.92720   0.00000  Uiso   1.00
H519   H     0.42720   0.42720   0.92720   0.00000  Uiso   1.00
H520   H     0.57280   0.42720   0.07280   0.00000  Uiso   1.00
C521   C     0.00014   0.23061   0.76939   0.00000  Uiso   1.00
C522   C     0.00014   0.73061   0.26939   0.00000  Uiso   1.00
C523   C     0.50014   0.23061   0.26939   0.00000  Uiso   1.00
C524   C     0.50014   0.73061   0.76939   0.00000  Uiso   1.00
C525   C     0.99986   0.76939   0.76939   0.00000  Uiso   1.00
C526   C     0.99986   0.26939   0.26939   0.00000  Uiso   1.00
C527   C     0.49986   0.76939   0.26939   0.00000  Uiso   1.00
C528   C     0.49986   0.26939   0.76939   0.00000  Uiso   1.00
C529   C     0.99986   0.23061   0.23061   0.00000  Uiso   1.00
C530   C     0.99986   0.73061   0.73061   0.00000  Uiso   1.00
C531   C     0.49986   0.23061   0.73061   0.00000  Uiso   1.00
C532   C     0.49986   0.73061   0.23061   0.00000  Uiso   1.00
C533   C     0.00014   0.76939   0.23061   0.00000  Uiso   1.00
C534   C     0.00014   0.26939   0.73061   0.00000  Uiso   1.00
C535   C     0.50014   0.76939   0.73061   0.00000  Uiso   1.00
C536   C     0.50014   0.26939   0.23061   0.00000  Uiso   1.00
C537   C     0.76939   0.00014   0.23061   0.00000  Uiso   1.00
C538   C     0.76939   0.50014   0.73061   0.00000  Uiso   1.00
C539   C     0.26939   0.00014   0.73061   0.00000  Uiso   1.00
C540   C     0.26939   0.50014   0.23061   0.00000  Uiso   1.00
C541   C     0.76939   0.99986   0.76939   0.00000  Uiso   1.00
C542   C     0.76939   0.49986   0.26939   0.00000  Uiso   1.00
C543   C     0.26939   0.99986   0.26939   0.00000  Uiso   1.00
C544   C     0.26939   0.49986   0.76939   0.00000  Uiso   1.00
C545   C     0.23061   0.99986   0.23061   0.00000  Uiso   1.00
C546   C     0.23061   0.49986   0.73061   0.00000  Uiso   1.00
C547   C     0.73061   0.99986   0.73061   0.00000  Uiso   1.00
C548   C     0.73061   0.49986   0.23061   0.00000  Uiso   1.00
C549   C     0.23061   0.00014   0.76939   0.00000  Uiso   1.00
C550   C     0.23061   0.50014   0.26939   0.00000  Uiso   1.00
C551   C     0.73061   0.00014   0.26939   0.00000  Uiso   1.00
C552   C     0.73061   0.50014   0.76939   0.00000  Uiso   1.00
C553   C     0.23061   0.76939   0.00014   0.00000  Uiso   1.00
C554   C     0.23061   0.26939   0.50014   0.00000  Uiso   1.00
C555   C     0.73061   0.76939   0.50014   0.00000  Uiso   1.00
C556   C     0.73061   0.26939   0.00014   0.00000  Uiso   1.00
C557   C     0.76939   0.76939   0.99986   0.00000  Uiso   1.00
C558   C     0.76939   0.26939   0.49986   0.00000  Uiso   1.00
C559   C     0.26939   0.76939   0.49986   0.00000  Uiso   1.00
C560   C     0.26939   0.26939   0.99986   0.00000  Uiso   1.00
C561   C     0.23061   0.23061   0.99986   0.00000  Uiso   1.00
C562   C     0.23061   0.73061   0.49986   0.00000  Uiso   1.00
C563   C     0.73061   0.23061   0.49986   0.00000  Uiso   1.00
C564   C     0.73061   0.73061   0.99986   0.00000  Uiso   1.00
C565   C     0.76939   0.23061   0.00014   0.00000  Uiso   1.00
C566   C     0.76939   0.73061   0.50014   0.00000  Uiso   1.00
C567   C     0.26939   0.23061   0.50014   0.00000  Uiso   1.00
C568   C     0.26939   0.73061   0.00014   0.00000  Uiso   1.00
C569   C     0.00098   0.15647   0.15647   0.00000  Uiso   1.00
C570   C     0.00191   0.11754   0.11754   0.00000  Uiso   1.00
C571   C     0.00098   0.65647   0.65647   0.00000  Uiso   1.00
C572   C     0.00191   0.61754   0.61754   0.00000  Uiso   1.00
C573   C     0.50098   0.15647   0.65647   0.00000  Uiso   1.00
C574   C     0.50191   0.11754   0.61754   0.00000  Uiso   1.00
C575   C     0.50098   0.65647   0.15647   0.00000  Uiso   1.00
C576   C     0.50191   0.61754   0.11754   0.00000  Uiso   1.00
C577   C     0.99902   0.84353   0.15647   0.00000  Uiso   1.00
C578   C     0.99809   0.88246   0.11754   0.00000  Uiso   1.00
C579   C     0.99902   0.34353   0.65647   0.00000  Uiso   1.00
C580   C     0.99809   0.38246   0.61754   0.00000  Uiso   1.00
C581   C     0.49902   0.84353   0.65647   0.00000  Uiso   1.00
C582   C     0.49809   0.88246   0.61754   0.00000  Uiso   1.00
C583   C     0.49902   0.34353   0.15647   0.00000  Uiso   1.00
C584   C     0.49809   0.38246   0.11754   0.00000  Uiso   1.00
C585   C     0.99902   0.15647   0.84353   0.00000  Uiso   1.00
C586   C     0.99809   0.11754   0.88246   0.00000  Uiso   1.00
C587   C     0.99902   0.65647   0.34353   0.00000  Uiso   1.00
C588   C     0.99809   0.61754   0.38246   0.00000  Uiso   1.00
C589   C     0.49902   0.15647   0.34353   0.00000  Uiso   1.00
C590   C     0.49809   0.11754   0.38246   0.00000  Uiso   1.00
C591   C     0.49902   0.65647   0.84353   0.00000  Uiso   1.00
C592   C     0.49809   0.61754   0.88246   0.00000  Uiso   1.00
C593   C     0.00098   0.84353   0.84353   0.00000  Uiso   1.00
C594   C     0.00191   0.88246   0.88246   0.00000  Uiso   1.00
C595   C     0.00098   0.34353   0.34353   0.00000  Uiso   1.00
C596   C     0.00191   0.38246   0.38246   0.00000  Uiso   1.00
C597   C     0.50098   0.84353   0.34353   0.00000  Uiso   1.00
C598   C     0.50191   0.88246   0.38246   0.00000  Uiso   1.00
C599   C     0.50098   0.34353   0.84353   0.00000  Uiso   1.00
C600   C     0.50191   0.38246   0.88246   0.00000  Uiso   1.00
C601   C     0.15647   0.00098   0.15647   0.00000  Uiso   1.00
C602   C     0.11754   0.00191   0.11754   0.00000  Uiso   1.00
C603   C     0.15647   0.50098   0.65647   0.00000  Uiso   1.00
C604   C     0.11754   0.50191   0.61754   0.00000  Uiso   1.00
C605   C     0.65647   0.00098   0.65647   0.00000  Uiso   1.00
C606   C     0.61754   0.00191   0.61754   0.00000  Uiso   1.00
C607   C     0.65647   0.50098   0.15647   0.00000  Uiso   1.00
C608   C     0.61754   0.50191   0.11754   0.00000  Uiso   1.00
C609   C     0.15647   0.99902   0.84353   0.00000  Uiso   1.00
C610   C     0.11754   0.99809   0.88246   0.00000  Uiso   1.00
C611   C     0.15647   0.49902   0.34353   0.00000  Uiso   1.00
C612   C     0.11754   0.49809   0.38246   0.00000  Uiso   1.00
C613   C     0.65647   0.99902   0.34353   0.00000  Uiso   1.00
C614   C     0.61754   0.99809   0.38246   0.00000  Uiso   1.00
C615   C     0.65647   0.49902   0.84353   0.00000  Uiso   1.00
C616   C     0.61754   0.49809   0.88246   0.00000  Uiso   1.00
C617   C     0.84353   0.99902   0.15647   0.00000  Uiso   1.00
C618   C     0.88246   0.99809   0.11754   0.00000  Uiso   1.00
C619   C     0.84353   0.49902   0.65647   0.00000  Uiso   1.00
C620   C     0.88246   0.49809   0.61754   0.00000  Uiso   1.00
C621   C     0.34353   0.99902   0.65647   0.00000  Uiso   1.00
C622   C     0.38246   0.99809   0.61754   0.00000  Uiso   1.00
C623   C     0.34353   0.49902   0.15647   0.00000  Uiso   1.00
C624   C     0.38246   0.49809   0.11754   0.00000  Uiso   1.00
C625   C     0.84353   0.00098   0.84353   0.00000  Uiso   1.00
C626   C     0.88246   0.00191   0.88246   0.00000  Uiso   1.00
C627   C     0.84353   0.50098   0.34353   0.00000  Uiso   1.00
C628   C     0.88246   0.50191   0.38246   0.00000  Uiso   1.00
C629   C     0.34353   0.00098   0.34353   0.00000  Uiso   1.00
C630   C     0.38246   0.00191   0.38246   0.00000  Uiso   1.00
C631   C     0.34353   0.50098   0.84353   0.00000  Uiso   1.00
C632   C     0.38246   0.50191   0.88246   0.00000  Uiso   1.00
C633   C     0.15647   0.15647   0.00098   0.00000  Uiso   1.00
C634   C     0.11754   0.11754   0.00191   0.00000  Uiso   1.00
C635   C     0.15647   0.65647   0.50098   0.00000  Uiso   1.00
C636   C     0.11754   0.61754   0.50191   0.00000  Uiso   1.00
C637   C     0.65647   0.15647   0.50098   0.00000  Uiso   1.00
C638   C     0.61754   0.11754   0.50191   0.00000  Uiso   1.00
C639   C     0.65647   0.65647   0.00098   0.00000  Uiso   1.00
C640   C     0.61754   0.61754   0.00191   0.00000  Uiso   1.00
C641   C     0.84353   0.15647   0.99902   0.00000  Uiso   1.00
C642   C     0.88246   0.11754   0.99809   0.00000  Uiso   1.00
C643   C     0.84353   0.65647   0.49902   0.00000  Uiso   1.00
C644   C     0.88246   0.61754   0.49809   0.00000  Uiso   1.00
C645   C     0.34353   0.15647   0.49902   0.00000  Uiso   1.00
C646   C     0.38246   0.11754   0.49809   0.00000  Uiso   1.00
C647   C     0.34353   0.65647   0.99902   0.00000  Uiso   1.00
C648   C     0.38246   0.61754   0.99809   0.00000  Uiso   1.00
C649   C     0.15647   0.84353   0.99902   0.00000  Uiso   1.00
C650   C     0.11754   0.88246   0.99809   0.00000  Uiso   1.00
C651   C     0.15647   0.34353   0.49902   0.00000  Uiso   1.00
C652   C     0.11754   0.38246   0.49809   0.00000  Uiso   1.00
C653   C     0.65647   0.84353   0.49902   0.00000  Uiso   1.00
C654   C     0.61754   0.88246   0.49809   0.00000  Uiso   1.00
C655   C     0.65647   0.34353   0.99902   0.00000  Uiso   1.00
C656   C     0.61754   0.38246   0.99809   0.00000  Uiso   1.00
C657   C     0.84353   0.84353   0.00098   0.00000  Uiso   1.00
C658   C     0.88246   0.88246   0.00191   0.00000  Uiso   1.00
C659   C     0.84353   0.34353   0.50098   0.00000  Uiso   1.00
C660   C     0.88246   0.38246   0.50191   0.00000  Uiso   1.00
C661   C     0.34353   0.84353   0.50098   0.00000  Uiso   1.00
C662   C     0.38246   0.88246   0.50191   0.00000  Uiso   1.00
C663   C     0.34353   0.34353   0.00098   0.00000  Uiso   1.00
C664   C     0.38246   0.38246   0.00191   0.00000  Uiso   1.00
O665   O     0.03828   0.03828   0.03828   0.00000  Uiso   1.00
O666   O     0.03828   0.53828   0.53828   0.00000  Uiso   1.00
O667   O     0.53828   0.03828   0.53828   0.00000  Uiso   1.00
O668   O     0.53828   0.53828   0.03828   0.00000  Uiso   1.00
O669   O     0.96172   0.96172   0.03828   0.00000  Uiso   1.00
O670   O     0.96172   0.46172   0.53828   0.00000  Uiso   1.00
O671   O     0.46172   0.96172   0.53828   0.00000  Uiso   1.00
O672   O     0.46172   0.46172   0.03828   0.00000  Uiso   1.00
O673   O     0.96172   0.03828   0.96172   0.00000  Uiso   1.00
O674   O     0.96172   0.53828   0.46172   0.00000  Uiso   1.00
O675   O     0.46172   0.03828   0.46172   0.00000  Uiso   1.00
O676   O     0.46172   0.53828   0.96172   0.00000  Uiso   1.00
O677   O     0.03828   0.96172   0.96172   0.00000  Uiso   1.00
O678   O     0.03828   0.46172   0.46172   0.00000  Uiso   1.00
O679   O     0.53828   0.96172   0.46172   0.00000  Uiso   1.00
O680   O     0.53828   0.46172   0.96172   0.00000  Uiso   1.00
O681   O     0.05211   0.05211   0.94789   0.00000  Uiso   1.00
O682   O     0.05211   0.55211   0.44789   0.00000  Uiso   1.00
O683   O     0.55211   0.05211   0.44789   0.00000  Uiso   1.00
O684   O     0.55211   0.55211   0.94789   0.00000  Uiso   1.00
O685   O     0.94789   0.94789   0.94789   0.00000  Uiso   1.00
O686   O     0.94789   0.44789   0.44789   0.00000  Uiso   1.00
O687   O     0.44789   0.94789   0.44789   0.00000  Uiso   1.00
O688   O     0.44789   0.44789   0.94789   0.00000  Uiso   1.00
O689   O     0.94789   0.05211   0.05211   0.00000  Uiso   1.00
O690   O     0.94789   0.55211   0.55211   0.00000  Uiso   1.00
O691   O     0.44789   0.05211   0.55211   0.00000  Uiso   1.00
O692   O     0.44789   0.55211   0.05211   0.00000  Uiso   1.00
O693   O     0.05211   0.94789   0.05211   0.00000  Uiso   1.00
O694   O     0.05211   0.44789   0.55211   0.00000  Uiso   1.00
O695   O     0.55211   0.94789   0.55211   0.00000  Uiso   1.00
O696   O     0.55211   0.44789   0.05211   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
H1     C68     1.089   .     S
H2     C4      1.089   .     S
C3     C521    1.411   .     A
C3     H66     1.089   .     S
C3     C344    1.389   1_455 A
C4     C569    1.401   .     A
C4     C363    1.389   1_455 A
O5     Zr481   2.235   .     S
O5     C570    1.279   .     A
H6     C63     1.089   .     S
H7     C9      1.089   .     S
C8     C522    1.411   .     A
C8     H61     1.089   .     S
C8     C349    1.389   1_455 A
C9     C571    1.401   .     A
C9     C368    1.389   1_455 A
O10    Zr482   2.235   .     S
O10    C572    1.279   .     A
H11    C78     1.089   .     S
H12    C14     1.089   .     S
C13    C523    1.411   .     A
C13    H76     1.089   .     S
C13    C354    1.389   .     A
C14    C573    1.401   .     A
C14    C373    1.389   .     A
O15    Zr483   2.235   .     S
O15    C574    1.279   .     A
H16    C73     1.089   .     S
H17    C19     1.089   .     S
C18    C524    1.411   .     A
C18    H71     1.089   .     S
C18    C359    1.389   .     A
C19    C575    1.401   .     A
C19    C378    1.389   .     A
O20    Zr484   2.235   .     S
O20    C576    1.279   .     A
H21    C48     1.089   .     S
H22    C24     1.089   .     S
C23    C525    1.411   .     A
C23    H46     1.089   .     S
C23    C384    1.389   1_655 A
C24    C577    1.401   .     A
C24    C323    1.389   1_655 A
O25    Zr481   2.235   1_665 S
O25    C578    1.279   .     A
H26    C43     1.089   .     S
H27    C29     1.089   .     S
C28    C526    1.411   .     A
C28    H41     1.089   .     S
C28    C389    1.389   1_655 A
C29    C579    1.401   .     A
C29    C328    1.389   1_655 A
O30    Zr482   2.235   1_655 S
O30    C580    1.279   .     A
H31    C58     1.089   .     S
H32    C34     1.089   .     S
C33    C527    1.411   .     A
C33    H56     1.089   .     S
C33    C394    1.389   .     A
C34    C581    1.401   .     A
C34    C333    1.389   .     A
O35    Zr483   2.235   1_565 S
O35    C582    1.279   .     A
H36    C53     1.089   .     S
H37    C39     1.089   .     S
C38    C528    1.411   .     A
C38    H51     1.089   .     S
C38    C399    1.389   .     A
C39    C583    1.401   .     A
C39    C338    1.389   .     A
O40    Zr484   2.235   .     S
O40    C584    1.279   .     A
H42    C44     1.089   .     S
C43    C529    1.411   .     A
C43    C324    1.389   1_655 A
C44    C585    1.401   .     A
C44    C383    1.389   1_655 A
O45    Zr485   2.235   1_655 S
O45    C586    1.279   .     A
H47    C49     1.089   .     S
C48    C530    1.411   .     A
C48    C329    1.389   1_655 A
C49    C587    1.401   .     A
C49    C388    1.389   1_655 A
O50    Zr486   2.235   1_655 S
O50    C588    1.279   .     A
H52    C54     1.089   .     S
C53    C531    1.411   .     A
C53    C334    1.389   .     A
C54    C589    1.401   .     A
C54    C393    1.389   .     A
O55    Zr487   2.235   .     S
O55    C590    1.279   .     A
H57    C59     1.089   .     S
C58    C532    1.411   .     A
C58    C339    1.389   .     A
C59    C591    1.401   .     A
C59    C398    1.389   .     A
O60    Zr488   2.235   .     S
O60    C592    1.279   .     A
H62    C64     1.089   .     S
C63    C533    1.411   .     A
C63    C364    1.389   1_455 A
C64    C593    1.401   .     A
C64    C343    1.389   1_455 A
O65    Zr485   2.235   1_565 S
O65    C594    1.279   .     A
H67    C69     1.089   .     S
C68    C534    1.411   .     A
C68    C369    1.389   1_455 A
C69    C595    1.401   .     A
C69    C348    1.389   1_455 A
O70    Zr486   2.235   .     S
O70    C596    1.279   .     A
H72    C74     1.089   .     S
C73    C535    1.411   .     A
C73    C374    1.389   .     A
C74    C597    1.401   .     A
C74    C353    1.389   .     A
O75    Zr487   2.235   1_565 S
O75    C598    1.279   .     A
H77    C79     1.089   .     S
C78    C536    1.411   .     A
C78    C379    1.389   .     A
C79    C599    1.401   .     A
C79    C358    1.389   .     A
O80    Zr488   2.235   .     S
O80    C600    1.279   .     A
H81    C153    1.089   .     S
H82    C84     1.089   .     S
C83    C537    1.411   .     A
C83    H151    1.089   .     S
C83    C264    1.389   1_545 A
C84    C601    1.401   .     A
C84    C283    1.389   1_545 A
O85    Zr489   2.235   .     S
O85    C602    1.279   .     A
H86    C158    1.089   .     S
H87    C89     1.089   .     S
C88    C538    1.411   .     A
C88    H156    1.089   .     S
C88    C269    1.389   .     A
C89    C603    1.401   .     A
C89    C288    1.389   .     A
O90    Zr490   2.235   .     S
O90    C604    1.279   .     A
H91    C143    1.089   .     S
H92    C94     1.089   .     S
C93    C539    1.411   .     A
C93    H141    1.089   .     S
C93    C274    1.389   1_545 A
C94    C605    1.401   .     A
C94    C293    1.389   1_545 A
O95    Zr491   2.235   .     S
O95    C606    1.279   .     A
H96    C148    1.089   .     S
H97    C99     1.089   .     S
C98    C540    1.411   .     A
C98    H146    1.089   .     S
C98    C279    1.389   .     A
C99    C607    1.401   .     A
C99    C298    1.389   .     A
O100   Zr492   2.235   .     S
O100   C608    1.279   .     A
H101   C133    1.089   .     S
H102   C104    1.089   .     S
C103   C541    1.411   .     A
C103   H131    1.089   .     S
C103   C304    1.389   1_565 A
C104   C609    1.401   .     A
C104   C243    1.389   1_565 A
O105   Zr489   2.235   1_566 S
O105   C610    1.279   .     A
H106   C138    1.089   .     S
H107   C109    1.089   .     S
C108   C542    1.411   .     A
C108   H136    1.089   .     S
C108   C309    1.389   .     A
C109   C611    1.401   .     A
C109   C248    1.389   .     A
O110   Zr490   2.235   .     S
O110   C612    1.279   .     A
H111   C123    1.089   .     S
H112   C114    1.089   .     S
C113   C543    1.411   .     A
C113   H121    1.089   .     S
C113   C314    1.389   1_565 A
C114   C613    1.401   .     A
C114   C253    1.389   1_565 A
O115   Zr491   2.235   1_565 S
O115   C614    1.279   .     A
H116   C128    1.089   .     S
H117   C119    1.089   .     S
C118   C544    1.411   .     A
C118   H126    1.089   .     S
C118   C319    1.389   .     A
C119   C615    1.401   .     A
C119   C258    1.389   .     A
O120   Zr492   2.235   1_556 S
O120   C616    1.279   .     A
H122   C124    1.089   .     S
C123   C545    1.411   .     A
C123   C244    1.389   1_565 A
C124   C617    1.401   .     A
C124   C303    1.389   1_565 A
O125   Zr493   2.235   1_565 S
O125   C618    1.279   .     A
H127   C129    1.089   .     S
C128   C546    1.411   .     A
C128   C249    1.389   .     A
C129   C619    1.401   .     A
C129   C308    1.389   .     A
O130   Zr494   2.235   .     S
O130   C620    1.279   .     A
H132   C134    1.089   .     S
C133   C547    1.411   .     A
C133   C254    1.389   1_565 A
C134   C621    1.401   .     A
C134   C313    1.389   1_565 A
O135   Zr495   2.235   1_565 S
O135   C622    1.279   .     A
H137   C139    1.089   .     S
C138   C548    1.411   .     A
C138   C259    1.389   .     A
C139   C623    1.401   .     A
C139   C318    1.389   .     A
O140   Zr496   2.235   .     S
O140   C624    1.279   .     A
H142   C144    1.089   .     S
C143   C549    1.411   .     A
C143   C284    1.389   1_545 A
C144   C625    1.401   .     A
C144   C263    1.389   1_545 A
O145   Zr493   2.235   1_556 S
O145   C626    1.279   .     A
H147   C149    1.089   .     S
C148   C550    1.411   .     A
C148   C289    1.389   .     A
C149   C627    1.401   .     A
C149   C268    1.389   .     A
O150   Zr494   2.235   .     S
O150   C628    1.279   .     A
H152   C154    1.089   .     S
C153   C551    1.411   .     A
C153   C294    1.389   1_545 A
C154   C629    1.401   .     A
C154   C273    1.389   1_545 A
O155   Zr495   2.235   .     S
O155   C630    1.279   .     A
H157   C159    1.089   .     S
C158   C552    1.411   .     A
C158   C299    1.389   .     A
C159   C631    1.401   .     A
C159   C278    1.389   .     A
O160   Zr496   2.235   1_556 S
O160   C632    1.279   .     A
H161   C238    1.089   .     S
H162   C164    1.089   .     S
C163   C553    1.411   .     A
C163   H236    1.089   .     S
C163   C424    1.389   1_554 A
C164   C633    1.401   .     A
C164   C443    1.389   1_554 A
O165   Zr497   2.235   .     S
O165   C634    1.279   .     A
H166   C233    1.089   .     S
H167   C169    1.089   .     S
C168   C554    1.411   .     A
C168   H231    1.089   .     S
C168   C429    1.389   .     A
C169   C635    1.401   .     A
C169   C448    1.389   .     A
O170   Zr498   2.235   .     S
O170   C636    1.279   .     A
H171   C228    1.089   .     S
H172   C174    1.089   .     S
C173   C555    1.411   .     A
C173   H226    1.089   .     S
C173   C434    1.389   .     A
C174   C637    1.401   .     A
C174   C453    1.389   .     A
O175   Zr499   2.235   .     S
O175   C638    1.279   .     A
H176   C223    1.089   .     S
H177   C179    1.089   .     S
C178   C556    1.411   .     A
C178   H221    1.089   .     S
C178   C439    1.389   1_554 A
C179   C639    1.401   .     A
C179   C458    1.389   1_554 A
O180   Zr500   2.235   .     S
O180   C640    1.279   .     A
H181   C218    1.089   .     S
H182   C184    1.089   .     S
C183   C557    1.411   .     A
C183   H216    1.089   .     S
C183   C464    1.389   1_556 A
C184   C641    1.401   .     A
C184   C403    1.389   1_556 A
O185   Zr497   2.235   1_656 S
O185   C642    1.279   .     A
H186   C213    1.089   .     S
H187   C189    1.089   .     S
C188   C558    1.411   .     A
C188   H211    1.089   .     S
C188   C469    1.389   .     A
C189   C643    1.401   .     A
C189   C408    1.389   .     A
O190   Zr498   2.235   1_655 S
O190   C644    1.279   .     A
H191   C208    1.089   .     S
H192   C194    1.089   .     S
C193   C559    1.411   .     A
C193   H206    1.089   .     S
C193   C474    1.389   .     A
C194   C645    1.401   .     A
C194   C413    1.389   .     A
O195   Zr499   2.235   .     S
O195   C646    1.279   .     A
H196   C203    1.089   .     S
H197   C199    1.089   .     S
C198   C560    1.411   .     A
C198   H201    1.089   .     S
C198   C479    1.389   1_556 A
C199   C647    1.401   .     A
C199   C418    1.389   1_556 A
O200   Zr500   2.235   1_556 S
O200   C648    1.279   .     A
H202   C204    1.089   .     S
C203   C561    1.411   .     A
C203   C404    1.389   1_556 A
C204   C649    1.401   .     A
C204   C463    1.389   1_556 A
O205   Zr501   2.235   1_556 S
O205   C650    1.279   .     A
H207   C209    1.089   .     S
C208   C562    1.411   .     A
C208   C409    1.389   .     A
C209   C651    1.401   .     A
C209   C468    1.389   .     A
O210   Zr502   2.235   .     S
O210   C652    1.279   .     A
H212   C214    1.089   .     S
C213   C563    1.411   .     A
C213   C414    1.389   .     A
C214   C653    1.401   .     A
C214   C473    1.389   .     A
O215   Zr503   2.235   .     S
O215   C654    1.279   .     A
H217   C219    1.089   .     S
C218   C564    1.411   .     A
C218   C419    1.389   1_556 A
C219   C655    1.401   .     A
C219   C478    1.389   1_556 A
O220   Zr504   2.235   1_556 S
O220   C656    1.279   .     A
H222   C224    1.089   .     S
C223   C565    1.411   .     A
C223   C444    1.389   1_554 A
C224   C657    1.401   .     A
C224   C423    1.389   1_554 A
O225   Zr501   2.235   1_655 S
O225   C658    1.279   .     A
H227   C229    1.089   .     S
C228   C566    1.411   .     A
C228   C449    1.389   .     A
C229   C659    1.401   .     A
C229   C428    1.389   .     A
O230   Zr502   2.235   1_655 S
O230   C660    1.279   .     A
H232   C234    1.089   .     S
C233   C567    1.411   .     A
C233   C454    1.389   .     A
C234   C661    1.401   .     A
C234   C433    1.389   .     A
O235   Zr503   2.235   .     S
O235   C662    1.279   .     A
H237   C239    1.089   .     S
C238   C568    1.411   .     A
C238   C459    1.389   1_554 A
C239   C663    1.401   .     A
C239   C438    1.389   1_554 A
O240   Zr504   2.235   .     S
O240   C664    1.279   .     A
H241   C313    1.089   .     S
H242   C244    1.089   .     S
C243   C549    1.411   .     A
C243   H311    1.089   .     S
C243   C104    1.389   1_545 A
C244   C601    1.401   .     A
C244   C123    1.389   1_545 A
O245   Zr481   2.235   .     S
O245   C602    1.279   .     A
H246   C318    1.089   .     S
H247   C249    1.089   .     S
C248   C550    1.411   .     A
C248   H316    1.089   .     S
C249   C603    1.401   .     A
O250   Zr482   2.235   .     S
O250   C604    1.279   .     A
H251   C303    1.089   .     S
H252   C254    1.089   .     S
C253   C551    1.411   .     A
C253   H301    1.089   .     S
C253   C114    1.389   1_545 A
C254   C605    1.401   .     A
C254   C133    1.389   1_545 A
O255   Zr483   2.235   .     S
O255   C606    1.279   .     A
H256   C308    1.089   .     S
H257   C259    1.089   .     S
C258   C552    1.411   .     A
C258   H306    1.089   .     S
C259   C607    1.401   .     A
O260   Zr484   2.235   .     S
O260   C608    1.279   .     A
H261   C293    1.089   .     S
H262   C264    1.089   .     S
C263   C541    1.411   .     A
C263   H291    1.089   .     S
C263   C144    1.389   1_565 A
C264   C617    1.401   .     A
C264   C83     1.389   1_565 A
O265   Zr481   2.235   1_665 S
O265   C618    1.279   .     A
H266   C298    1.089   .     S
H267   C269    1.089   .     S
C268   C542    1.411   .     A
C268   H296    1.089   .     S
C269   C619    1.401   .     A
O270   Zr482   2.235   1_655 S
O270   C620    1.279   .     A
H271   C283    1.089   .     S
H272   C274    1.089   .     S
C273   C543    1.411   .     A
C273   H281    1.089   .     S
C273   C154    1.389   1_565 A
C274   C621    1.401   .     A
C274   C93     1.389   1_565 A
O275   Zr483   2.235   1_565 S
O275   C622    1.279   .     A
H276   C288    1.089   .     S
H277   C279    1.089   .     S
C278   C544    1.411   .     A
C278   H286    1.089   .     S
C279   C623    1.401   .     A
O280   Zr484   2.235   .     S
O280   C624    1.279   .     A
H282   C284    1.089   .     S
C283   C545    1.411   .     A
C283   C84     1.389   1_565 A
C284   C609    1.401   .     A
C284   C143    1.389   1_565 A
O285   Zr485   2.235   1_565 S
O285   C610    1.279   .     A
H287   C289    1.089   .     S
C288   C546    1.411   .     A
C289   C611    1.401   .     A
O290   Zr486   2.235   .     S
O290   C612    1.279   .     A
H292   C294    1.089   .     S
C293   C547    1.411   .     A
C293   C94     1.389   1_565 A
C294   C613    1.401   .     A
C294   C153    1.389   1_565 A
O295   Zr487   2.235   1_565 S
O295   C614    1.279   .     A
H297   C299    1.089   .     S
C298   C548    1.411   .     A
C299   C615    1.401   .     A
O300   Zr488   2.235   .     S
O300   C616    1.279   .     A
H302   C304    1.089   .     S
C303   C537    1.411   .     A
C303   C124    1.389   1_545 A
C304   C625    1.401   .     A
C304   C103    1.389   1_545 A
O305   Zr485   2.235   1_655 S
O305   C626    1.279   .     A
H307   C309    1.089   .     S
C308   C538    1.411   .     A
C309   C627    1.401   .     A
O310   Zr486   2.235   1_655 S
O310   C628    1.279   .     A
H312   C314    1.089   .     S
C313   C539    1.411   .     A
C313   C134    1.389   1_545 A
C314   C629    1.401   .     A
C314   C113    1.389   1_545 A
O315   Zr487   2.235   .     S
O315   C630    1.279   .     A
H317   C319    1.089   .     S
C318   C540    1.411   .     A
C319   C631    1.401   .     A
O320   Zr488   2.235   .     S
O320   C632    1.279   .     A
H321   C388    1.089   .     S
H322   C324    1.089   .     S
C323   C533    1.411   .     A
C323   H386    1.089   .     S
C323   C24     1.389   1_455 A
C324   C569    1.401   .     A
C324   C43     1.389   1_455 A
O325   Zr497   2.235   .     S
O325   C570    1.279   .     A
H326   C383    1.089   .     S
H327   C329    1.089   .     S
C328   C534    1.411   .     A
C328   H381    1.089   .     S
C328   C29     1.389   1_455 A
C329   C571    1.401   .     A
C329   C48     1.389   1_455 A
O330   Zr498   2.235   .     S
O330   C572    1.279   .     A
H331   C398    1.089   .     S
H332   C334    1.089   .     S
C333   C535    1.411   .     A
C333   H396    1.089   .     S
C334   C573    1.401   .     A
O335   Zr499   2.235   .     S
O335   C574    1.279   .     A
H336   C393    1.089   .     S
H337   C339    1.089   .     S
C338   C536    1.411   .     A
C338   H391    1.089   .     S
C339   C575    1.401   .     A
O340   Zr500   2.235   .     S
O340   C576    1.279   .     A
H341   C368    1.089   .     S
H342   C344    1.089   .     S
C343   C525    1.411   .     A
C343   H366    1.089   .     S
C343   C64     1.389   1_655 A
C344   C585    1.401   .     A
C344   C3      1.389   1_655 A
O345   Zr497   2.235   1_656 S
O345   C586    1.279   .     A
H346   C363    1.089   .     S
H347   C349    1.089   .     S
C348   C526    1.411   .     A
C348   H361    1.089   .     S
C348   C69     1.389   1_655 A
C349   C587    1.401   .     A
C349   C8      1.389   1_655 A
O350   Zr498   2.235   1_655 S
O350   C588    1.279   .     A
H351   C378    1.089   .     S
H352   C354    1.089   .     S
C353   C527    1.411   .     A
C353   H376    1.089   .     S
C354   C589    1.401   .     A
O355   Zr499   2.235   .     S
O355   C590    1.279   .     A
H356   C373    1.089   .     S
H357   C359    1.089   .     S
C358   C528    1.411   .     A
C358   H371    1.089   .     S
C359   C591    1.401   .     A
O360   Zr500   2.235   1_556 S
O360   C592    1.279   .     A
H362   C364    1.089   .     S
C363   C529    1.411   .     A
C363   C4      1.389   1_655 A
C364   C577    1.401   .     A
C364   C63     1.389   1_655 A
O365   Zr501   2.235   1_655 S
O365   C578    1.279   .     A
H367   C369    1.089   .     S
C368   C530    1.411   .     A
C368   C9      1.389   1_655 A
C369   C579    1.401   .     A
C369   C68     1.389   1_655 A
O370   Zr502   2.235   1_655 S
O370   C580    1.279   .     A
H372   C374    1.089   .     S
C373   C531    1.411   .     A
C374   C581    1.401   .     A
O375   Zr503   2.235   .     S
O375   C582    1.279   .     A
H377   C379    1.089   .     S
C378   C532    1.411   .     A
C379   C583    1.401   .     A
O380   Zr504   2.235   .     S
O380   C584    1.279   .     A
H382   C384    1.089   .     S
C383   C521    1.411   .     A
C383   C44     1.389   1_455 A
C384   C593    1.401   .     A
C384   C23     1.389   1_455 A
O385   Zr501   2.235   1_556 S
O385   C594    1.279   .     A
H387   C389    1.089   .     S
C388   C522    1.411   .     A
C388   C49     1.389   1_455 A
C389   C595    1.401   .     A
C389   C28     1.389   1_455 A
O390   Zr502   2.235   .     S
O390   C596    1.279   .     A
H392   C394    1.089   .     S
C393   C523    1.411   .     A
C394   C597    1.401   .     A
O395   Zr503   2.235   .     S
O395   C598    1.279   .     A
H397   C399    1.089   .     S
C398   C524    1.411   .     A
C399   C599    1.401   .     A
O400   Zr504   2.235   1_556 S
O400   C600    1.279   .     A
H401   C478    1.089   .     S
H402   C404    1.089   .     S
C403   C565    1.411   .     A
C403   H476    1.089   .     S
C403   C184    1.389   1_554 A
C404   C633    1.401   .     A
C404   C203    1.389   1_554 A
O405   Zr489   2.235   .     S
O405   C634    1.279   .     A
H406   C473    1.089   .     S
H407   C409    1.089   .     S
C408   C566    1.411   .     A
C408   H471    1.089   .     S
C409   C635    1.401   .     A
O410   Zr490   2.235   .     S
O410   C636    1.279   .     A
H411   C468    1.089   .     S
H412   C414    1.089   .     S
C413   C567    1.411   .     A
C413   H466    1.089   .     S
C414   C637    1.401   .     A
O415   Zr491   2.235   .     S
O415   C638    1.279   .     A
H416   C463    1.089   .     S
H417   C419    1.089   .     S
C418   C568    1.411   .     A
C418   H461    1.089   .     S
C418   C199    1.389   1_554 A
C419   C639    1.401   .     A
C419   C218    1.389   1_554 A
O420   Zr492   2.235   .     S
O420   C640    1.279   .     A
H421   C458    1.089   .     S
H422   C424    1.089   .     S
C423   C557    1.411   .     A
C423   H456    1.089   .     S
C423   C224    1.389   1_556 A
C424   C649    1.401   .     A
C424   C163    1.389   1_556 A
O425   Zr489   2.235   1_566 S
O425   C650    1.279   .     A
H426   C453    1.089   .     S
H427   C429    1.089   .     S
C428   C558    1.411   .     A
C428   H451    1.089   .     S
C429   C651    1.401   .     A
O430   Zr490   2.235   .     S
O430   C652    1.279   .     A
H431   C448    1.089   .     S
H432   C434    1.089   .     S
C433   C559    1.411   .     A
C433   H446    1.089   .     S
C434   C653    1.401   .     A
O435   Zr491   2.235   1_565 S
O435   C654    1.279   .     A
H436   C443    1.089   .     S
H437   C439    1.089   .     S
C438   C560    1.411   .     A
C438   H441    1.089   .     S
C438   C239    1.389   1_556 A
C439   C655    1.401   .     A
C439   C178    1.389   1_556 A
O440   Zr492   2.235   1_556 S
O440   C656    1.279   .     A
H442   C444    1.089   .     S
C443   C561    1.411   .     A
C443   C164    1.389   1_556 A
C444   C641    1.401   .     A
C444   C223    1.389   1_556 A
O445   Zr493   2.235   1_556 S
O445   C642    1.279   .     A
H447   C449    1.089   .     S
C448   C562    1.411   .     A
C449   C643    1.401   .     A
O450   Zr494   2.235   .     S
O450   C644    1.279   .     A
H452   C454    1.089   .     S
C453   C563    1.411   .     A
C454   C645    1.401   .     A
O455   Zr495   2.235   .     S
O455   C646    1.279   .     A
H457   C459    1.089   .     S
C458   C564    1.411   .     A
C458   C179    1.389   1_556 A
C459   C647    1.401   .     A
C459   C238    1.389   1_556 A
O460   Zr496   2.235   1_556 S
O460   C648    1.279   .     A
H462   C464    1.089   .     S
C463   C553    1.411   .     A
C463   C204    1.389   1_554 A
C464   C657    1.401   .     A
C464   C183    1.389   1_554 A
O465   Zr493   2.235   1_565 S
O465   C658    1.279   .     A
H467   C469    1.089   .     S
C468   C554    1.411   .     A
C469   C659    1.401   .     A
O470   Zr494   2.235   .     S
O470   C660    1.279   .     A
H472   C474    1.089   .     S
C473   C555    1.411   .     A
C474   C661    1.401   .     A
O475   Zr495   2.235   1_565 S
O475   C662    1.279   .     A
H477   C479    1.089   .     S
C478   C556    1.411   .     A
C478   C219    1.389   1_554 A
C479   C663    1.401   .     A
C479   C198    1.389   1_554 A
O480   Zr496   2.235   .     S
O480   C664    1.279   .     A
Zr481  O25     2.235   1_445 S
Zr481  O265    2.235   1_445 S
Zr481  O665    2.072   .     S
Zr481  O669    2.072   1_445 S
Zr481  O689    2.273   1_455 S
Zr481  O693    2.273   1_545 S
Zr482  O30     2.235   1_455 S
Zr482  O270    2.235   1_455 S
Zr482  O666    2.072   .     S
Zr482  O670    2.072   1_455 S
Zr482  O690    2.273   1_455 S
Zr482  O694    2.273   .     S
Zr483  O35     2.235   1_545 S
Zr483  O275    2.235   1_545 S
Zr483  O667    2.072   .     S
Zr483  O671    2.072   1_545 S
Zr483  O691    2.273   .     S
Zr483  O695    2.273   1_545 S
Zr484  O668    2.072   .     S
Zr484  O672    2.072   .     S
Zr484  O692    2.273   .     S
Zr484  O696    2.273   .     S
Zr485  O45     2.235   1_455 S
Zr485  O65     2.235   1_545 S
Zr485  O305    2.235   1_455 S
Zr485  O285    2.235   1_545 S
Zr485  O673    2.072   1_455 S
Zr485  O677    2.072   1_545 S
Zr485  O681    2.273   .     S
Zr485  O685    2.273   1_445 S
Zr486  O50     2.235   1_455 S
Zr486  O310    2.235   1_455 S
Zr486  O674    2.072   1_455 S
Zr486  O678    2.072   .     S
Zr486  O682    2.273   .     S
Zr486  O686    2.273   1_455 S
Zr487  O75     2.235   1_545 S
Zr487  O295    2.235   1_545 S
Zr487  O675    2.072   .     S
Zr487  O679    2.072   1_545 S
Zr487  O683    2.273   .     S
Zr487  O687    2.273   1_545 S
Zr488  O676    2.072   .     S
Zr488  O680    2.072   .     S
Zr488  O684    2.273   .     S
Zr488  O688    2.273   .     S
Zr489  O105    2.235   1_544 S
Zr489  O425    2.235   1_544 S
Zr489  O665    2.072   .     S
Zr489  O677    2.072   1_544 S
Zr489  O693    2.273   1_545 S
Zr489  O681    2.273   1_554 S
Zr490  O666    2.072   .     S
Zr490  O678    2.072   .     S
Zr490  O694    2.273   .     S
Zr490  O682    2.273   .     S
Zr491  O115    2.235   1_545 S
Zr491  O435    2.235   1_545 S
Zr491  O667    2.072   .     S
Zr491  O679    2.072   1_545 S
Zr491  O695    2.273   1_545 S
Zr491  O683    2.273   .     S
Zr492  O120    2.235   1_554 S
Zr492  O440    2.235   1_554 S
Zr492  O668    2.072   .     S
Zr492  O680    2.072   1_554 S
Zr492  O696    2.273   .     S
Zr492  O684    2.273   1_554 S
Zr493  O125    2.235   1_545 S
Zr493  O145    2.235   1_554 S
Zr493  O465    2.235   1_545 S
Zr493  O445    2.235   1_554 S
Zr493  O669    2.072   1_545 S
Zr493  O673    2.072   1_554 S
Zr493  O689    2.273   .     S
Zr493  O685    2.273   1_544 S
Zr494  O670    2.072   .     S
Zr494  O674    2.072   .     S
Zr494  O690    2.273   .     S
Zr494  O686    2.273   .     S
Zr495  O135    2.235   1_545 S
Zr495  O475    2.235   1_545 S
Zr495  O671    2.072   1_545 S
Zr495  O675    2.072   .     S
Zr495  O691    2.273   .     S
Zr495  O687    2.273   1_545 S
Zr496  O160    2.235   1_554 S
Zr496  O460    2.235   1_554 S
Zr496  O672    2.072   .     S
Zr496  O676    2.072   1_554 S
Zr496  O692    2.273   .     S
Zr496  O688    2.273   1_554 S
Zr497  O185    2.235   1_454 S
Zr497  O345    2.235   1_454 S
Zr497  O665    2.072   .     S
Zr497  O673    2.072   1_454 S
Zr497  O681    2.273   1_554 S
Zr497  O689    2.273   1_455 S
Zr498  O190    2.235   1_455 S
Zr498  O350    2.235   1_455 S
Zr498  O666    2.072   .     S
Zr498  O674    2.072   1_455 S
Zr498  O682    2.273   .     S
Zr498  O690    2.273   1_455 S
Zr499  O667    2.072   .     S
Zr499  O675    2.072   .     S
Zr499  O683    2.273   .     S
Zr499  O691    2.273   .     S
Zr500  O200    2.235   1_554 S
Zr500  O360    2.235   1_554 S
Zr500  O668    2.072   .     S
Zr500  O676    2.072   1_554 S
Zr500  O684    2.273   1_554 S
Zr500  O692    2.273   .     S
Zr501  O205    2.235   1_554 S
Zr501  O225    2.235   1_455 S
Zr501  O385    2.235   1_554 S
Zr501  O365    2.235   1_455 S
Zr501  O677    2.072   1_554 S
Zr501  O669    2.072   1_455 S
Zr501  O693    2.273   .     S
Zr501  O685    2.273   1_454 S
Zr502  O230    2.235   1_455 S
Zr502  O370    2.235   1_455 S
Zr502  O678    2.072   .     S
Zr502  O670    2.072   1_455 S
Zr502  O694    2.273   .     S
Zr502  O686    2.273   1_455 S
Zr503  O679    2.072   .     S
Zr503  O671    2.072   .     S
Zr503  O695    2.273   .     S
Zr503  O687    2.273   .     S
Zr504  O220    2.235   1_554 S
Zr504  O400    2.235   1_554 S
Zr504  O680    2.072   1_554 S
Zr504  O672    2.072   .     S
Zr504  O696    2.273   .     S
Zr504  O688    2.273   1_554 S
H505   O694    0.970   .     S
H506   O693    0.970   .     S
H507   O690    0.970   .     S
H508   O689    0.970   .     S
H509   O686    0.970   .     S
H510   O685    0.970   .     S
H511   O682    0.970   .     S
H512   O681    0.970   .     S
H513   O683    0.970   .     S
H514   O695    0.970   .     S
H515   O687    0.970   .     S
H516   O691    0.970   .     S
H517   O692    0.970   .     S
H518   O684    0.970   .     S
H519   O688    0.970   .     S
H520   O696    0.970   .     S
C521   C534    1.484   .     S
C522   C533    1.484   .     S
C523   C536    1.484   .     S
C524   C535    1.484   .     S
C525   C530    1.484   .     S
C526   C529    1.484   .     S
C527   C532    1.484   .     S
C528   C531    1.484   .     S
C537   C551    1.484   .     S
C538   C552    1.484   .     S
C539   C549    1.484   .     S
C540   C550    1.484   .     S
C541   C547    1.484   .     S
C542   C548    1.484   .     S
C543   C545    1.484   .     S
C544   C546    1.484   .     S
C553   C568    1.484   .     S
C554   C567    1.484   .     S
C555   C566    1.484   .     S
C556   C565    1.484   .     S
C557   C564    1.484   .     S
C558   C563    1.484   .     S
C559   C562    1.484   .     S
C560   C561    1.484   .     S
C569   C570    1.490   .     S
C571   C572    1.490   .     S
C573   C574    1.490   .     S
C575   C576    1.490   .     S
C577   C578    1.490   .     S
C579   C580    1.490   .     S
C581   C582    1.490   .     S
C583   C584    1.490   .     S
C585   C586    1.490   .     S
C587   C588    1.490   .     S
C589   C590    1.490   .     S
C591   C592    1.490   .     S
C593   C594    1.490   .     S
C595   C596    1.490   .     S
C597   C598    1.490   .     S
C599   C600    1.490   .     S
C601   C602    1.490   .     S
C603   C604    1.490   .     S
C605   C606    1.490   .     S
C607   C608    1.490   .     S
C609   C610    1.490   .     S
C611   C612    1.490   .     S
C613   C614    1.490   .     S
C615   C616    1.490   .     S
C617   C618    1.490   .     S
C619   C620    1.490   .     S
C621   C622    1.490   .     S
C623   C624    1.490   .     S
C625   C626    1.490   .     S
C627   C628    1.490   .     S
C629   C630    1.490   .     S
C631   C632    1.490   .     S
C633   C634    1.490   .     S
C635   C636    1.490   .     S
C637   C638    1.490   .     S
C639   C640    1.490   .     S
C641   C642    1.490   .     S
C643   C644    1.490   .     S
C645   C646    1.490   .     S
C647   C648    1.490   .     S
C649   C650    1.490   .     S
C651   C652    1.490   .     S
C653   C654    1.490   .     S
C655   C656    1.490   .     S
C657   C658    1.490   .     S
C659   C660    1.490   .     S
C661   C662    1.490   .     S
C663   C664    1.490   .     S
O669   Zr481   2.072   1_665 S
O669   Zr493   2.072   1_565 S
O669   Zr501   2.072   1_655 S
O670   Zr482   2.072   1_655 S
O670   Zr502   2.072   1_655 S
O671   Zr483   2.072   1_565 S
O671   Zr495   2.072   1_565 S
O673   Zr485   2.072   1_655 S
O673   Zr493   2.072   1_556 S
O673   Zr497   2.072   1_656 S
O674   Zr486   2.072   1_655 S
O674   Zr498   2.072   1_655 S
O676   Zr496   2.072   1_556 S
O676   Zr500   2.072   1_556 S
O677   Zr485   2.072   1_565 S
O677   Zr489   2.072   1_566 S
O677   Zr501   2.072   1_556 S
O679   Zr487   2.072   1_565 S
O679   Zr491   2.072   1_565 S
O680   Zr492   2.072   1_556 S
O680   Zr504   2.072   1_556 S
O681   Zr489   2.273   1_556 S
O681   Zr497   2.273   1_556 S
O684   Zr492   2.273   1_556 S
O684   Zr500   2.273   1_556 S
O685   Zr485   2.273   1_665 S
O685   Zr493   2.273   1_566 S
O685   Zr501   2.273   1_656 S
O686   Zr486   2.273   1_655 S
O686   Zr502   2.273   1_655 S
O687   Zr487   2.273   1_565 S
O687   Zr495   2.273   1_565 S
O688   Zr496   2.273   1_556 S
O688   Zr504   2.273   1_556 S
O689   Zr481   2.273   1_655 S
O689   Zr497   2.273   1_655 S
O690   Zr482   2.273   1_655 S
O690   Zr498   2.273   1_655 S
O693   Zr481   2.273   1_565 S
O693   Zr489   2.273   1_565 S
O695   Zr483   2.273   1_565 S
O695   Zr491   2.273   1_565 S
