data_resorcinol-0-1-1-3layerwater
_audit_creation_date              2013-05-17
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PC'
_symmetry_Int_Tables_number       7
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  x,-y,z+1/2
_cell_length_a                    500.0000
_cell_length_b                    10.5300
_cell_length_c                    11.0536
_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     0.50272   0.50310   0.07308   0.00000  Uiso   1.00
C2     C     0.50158   0.44565   0.13508   0.00000  Uiso   1.00
C3     C     0.50055   0.32989   0.10019   0.00000  Uiso   1.00
C4     C     0.50116   0.48869   0.25265   0.00000  Uiso   1.00
O5     O     0.50105   0.28538  -0.01433   0.00000  Uiso   1.00
C6     C     0.49907   0.25622   0.17990   0.00000  Uiso   1.00
O7     O     0.50227   0.60119   0.28247   0.00000  Uiso   1.00
C8     C     0.49964   0.41756   0.33285   0.00000  Uiso   1.00
H9     H     0.50252   0.22130  -0.00379   0.00000  Uiso   1.00
H10    H     0.49828   0.16602   0.14969   0.00000  Uiso   1.00
C11    C     0.49861   0.30163   0.29548   0.00000  Uiso   1.00
H12    H     0.50174   0.63199   0.36289   0.00000  Uiso   1.00
H13    H     0.49929   0.45066   0.42388   0.00000  Uiso   1.00
H14    H     0.49746   0.24674   0.35875   0.00000  Uiso   1.00
O29    O     0.50366   0.27551   0.58134   0.00000  Uiso   1.00
H30    H     0.50337   0.31627   0.65944   0.00000  Uiso   1.00
C31    C     0.50142   0.21014   0.55316   0.00000  Uiso   1.00
C32    C     0.50163   0.10938   0.47302   0.00000  Uiso   1.00
C33    C     0.49894   0.24104   0.60201   0.00000  Uiso   1.00
H34    H     0.50353   0.08682   0.43314   0.00000  Uiso   1.00
C35    C     0.49945   0.03304   0.44901   0.00000  Uiso   1.00
H36    H     0.49873   0.32021   0.66243   0.00000  Uiso   1.00
C37    C     0.49676   0.16651   0.57390   0.00000  Uiso   1.00
O38    O     0.49980  -0.06434   0.36926   0.00000  Uiso   1.00
C39    C     0.49699   0.05930   0.50225   0.00000  Uiso   1.00
H40    H     0.49485   0.19294   0.60884   0.00000  Uiso   1.00
H41    H     0.49880  -0.13915   0.39348   0.00000  Uiso   1.00
H42    H     0.49529  -0.00063   0.48853   0.00000  Uiso   1.00
H57    H     0.49474   0.50462   0.35511   0.00000  Uiso   1.00
C58    C     0.49354   0.44822   0.41532   0.00000  Uiso   1.00
C59    C     0.49227   0.33966   0.37486   0.00000  Uiso   1.00
C60    C     0.49339   0.48162   0.53619   0.00000  Uiso   1.00
O61    O     0.49247   0.31293   0.25524   0.00000  Uiso   1.00
C62    C     0.49081   0.26452   0.45431   0.00000  Uiso   1.00
O63    O     0.49478   0.58599   0.56931   0.00000  Uiso   1.00
C64    C     0.49189   0.40970   0.61679   0.00000  Uiso   1.00
H65    H     0.49227   0.22321   0.23658   0.00000  Uiso   1.00
H66    H     0.48988   0.17857   0.42175   0.00000  Uiso   1.00
C67    C     0.49062   0.30145   0.57442   0.00000  Uiso   1.00
H68    H     0.49432   0.61575   0.65030   0.00000  Uiso   1.00
H69    H     0.49173   0.43719   0.71038   0.00000  Uiso   1.00
H70    H     0.48950   0.24367   0.63732   0.00000  Uiso   1.00
O85    O     0.49586   0.24012   0.90704   0.00000  Uiso   1.00
H86    H     0.49559   0.30394   0.97050   0.00000  Uiso   1.00
C87    C     0.49358   0.18289   0.87478   0.00000  Uiso   1.00
C88    C     0.49380   0.08136   0.79512   0.00000  Uiso   1.00
C89    C     0.49106   0.21872   0.91738   0.00000  Uiso   1.00
H90    H     0.49576   0.05205   0.76635   0.00000  Uiso   1.00
C91    C     0.49155   0.02179   0.75199   0.00000  Uiso   1.00
H92    H     0.49089   0.29613   0.98066   0.00000  Uiso   1.00
C93    C     0.48882   0.15497   0.87510   0.00000  Uiso   1.00
O94    O     0.49196  -0.07581   0.67106   0.00000  Uiso   1.00
C95    C     0.48902   0.05649   0.79200   0.00000  Uiso   1.00
H96    H     0.48687   0.18415   0.90635   0.00000  Uiso   1.00
H97    H     0.49059  -0.07779   0.61044   0.00000  Uiso   1.00
H98    H     0.48726   0.00898   0.75804   0.00000  Uiso   1.00
O113   O     0.50418   0.03987   0.71940   0.00000  Uiso   1.00
H114   H     0.50250   0.05315   0.76094   0.00000  Uiso   1.00
H115   H     0.50385  -0.01803   0.65298   0.00000  Uiso   1.00
O119   O     0.50752  -0.00172   0.88689   0.00000  Uiso   1.00
H120   H     0.50781  -0.07924   0.93336   0.00000  Uiso   1.00
H121   H     0.50642  -0.00870   0.81326   0.00000  Uiso   1.00
O125   O     0.50471   0.13106   0.04167   0.00000  Uiso   1.00
H126   H     0.50608   0.16044   0.09673   0.00000  Uiso   1.00
H127   H     0.50572   0.08366  -0.02039   0.00000  Uiso   1.00
O131   O     0.50837   0.13478   0.58000   0.00000  Uiso   1.00
H132   H     0.50661   0.15957   0.60668   0.00000  Uiso   1.00
H133   H     0.50862   0.04934   0.61270   0.00000  Uiso   1.00
O137   O     0.51133   0.15690   0.93622   0.00000  Uiso   1.00
H138   H     0.51005   0.09393   0.90654   0.00000  Uiso   1.00
H139   H     0.51161   0.21080   0.86360   0.00000  Uiso   1.00
O143   O     0.50934   0.10824   0.15452   0.00000  Uiso   1.00
H144   H     0.51081   0.08208   0.20656   0.00000  Uiso   1.00
H145   H     0.51021   0.14256   0.08270   0.00000  Uiso   1.00
O149   O     0.51226   0.24181   0.72281   0.00000  Uiso   1.00
H150   H     0.51317   0.16071   0.71829   0.00000  Uiso   1.00
H151   H     0.51070   0.22295   0.67337   0.00000  Uiso   1.00
O155   O     0.51556   0.02554   0.98567   0.00000  Uiso   1.00
H156   H     0.51693   0.08889   0.98045   0.00000  Uiso   1.00
H157   H     0.51392   0.07546   0.96621   0.00000  Uiso   1.00
O161   O     0.51390   0.00255   0.22823   0.00000  Uiso   1.00
H162   H     0.51502   0.01784   0.29763   0.00000  Uiso   1.00
H163   H     0.51486   0.01463   0.15251   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     C2      1.077   .     S
C2     C3      1.378   .     S
C2     C4      1.393   .     S
C3     O5      1.372   .     S
C3     C6      1.390   .     S
C4     O7      1.350   .     S
C4     C8      1.386   .     S
O5     H9      1.004   .     S
C6     H10     1.080   .     S
C6     C11     1.383   .     S
O7     H12     0.983   .     S
C8     C11     1.388   .     S
C8     H13     1.079   .     S
C11    H14     1.075   .     S
O29    H30     0.975   .     S
O29    C31     1.349   .     S
C31    C32     1.386   .     S
C31    C33     1.390   .     S
C32    H34     1.070   .     S
C32    C35     1.382   .     S
C33    H36     1.073   .     S
C33    C37     1.378   .     S
C35    O38     1.363   .     S
C35    C39     1.391   .     S
C37    C39     1.384   .     S
C37    H40     1.071   .     S
O38    H41     0.970   .     S
C39    H42     1.071   .     S
H57    C58     1.076   .     S
C58    C59     1.382   .     S
C58    C60     1.384   .     S
C59    O61     1.356   .     S
C59    C62     1.390   .     S
C60    O63     1.351   .     S
C60    C64     1.390   .     S
O61    H65     0.973   .     S
C62    H66     1.080   .     S
C62    C67     1.387   .     S
O63    H68     0.976   .     S
C64    C67     1.386   .     S
C64    H69     1.077   .     S
C67    H70     1.079   .     S
O85    H86     0.980   .     S
O85    C87     1.338   .     S
C87    C88     1.390   .     S
C87    C89     1.395   .     S
C88    H90     1.073   .     S
C88    C91     1.374   .     S
C89    H92     1.078   .     S
C89    C93     1.389   .     S
C91    O94     1.378   .     S
C91    C95     1.390   .     S
C93    C95     1.389   .     S
C93    H96     1.079   .     S
O94    H97     0.958   .     S
C95    H98     1.079   .     S
O113   H114    0.965   .     S
O113   H115    0.968   .     S
O119   H120    0.975   .     S
O119   H121    0.986   .     S
O125   H126    0.967   .     S
O125   H127    0.987   .     S
O131   H132    0.965   .     S
O131   H133    0.977   .     S
O137   H138    0.979   .     S
O137   H139    0.993   .     S
O143   H144    0.971   .     S
O143   H145    0.974   .     S
O149   H150    0.971   .     S
O149   H151    0.972   .     S
O155   H156    0.957   .     S
O155   H157    0.997   .     S
O161   H162    0.963   .     S
O161   H163    0.974   .     S
