data_COF\2-Zn
_audit_creation_date              2019-03-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'FDD2'
_symmetry_Int_Tables_number       43
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  x+1/4,-y+1/4,z+1/4
  -x+1/4,y+1/4,z+1/4
  x,y+1/2,z+1/2
  -x,-y+1/2,z+1/2
  x+1/4,-y+3/4,z+3/4
  -x+1/4,y+3/4,z+3/4
  x+1/2,y,z+1/2
  -x+1/2,-y,z+1/2
  x+3/4,-y+1/4,z+3/4
  -x+3/4,y+1/4,z+3/4
  x+1/2,y+1/2,z
  -x+1/2,-y+1/2,z
  x+3/4,-y+3/4,z+1/4
  -x+3/4,y+3/4,z+1/4
_cell_length_a                    29.6764
_cell_length_b                    56.8646
_cell_length_c                    9.1583
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1     C    -0.02679  -0.35031  -0.27444   0.00000  Uiso   1.00
C2     C    -0.05515  -0.33048  -0.20862   0.00000  Uiso   1.00
C3     C    -0.04929  -0.38679  -0.38424   0.00000  Uiso   1.00
N4     N    -0.05382  -0.37172  -0.27966   0.00000  Uiso   1.00
C5     C    -0.09833  -0.32562   0.01190   0.00000  Uiso   1.00
N6     N    -0.08343  -0.33944  -0.08965   0.00000  Uiso   1.00
C7     C    -0.07278  -0.40948  -0.38976   0.00000  Uiso   1.00
C8     C    -0.06233  -0.42383  -0.50998   0.00000  Uiso   1.00
C9     C    -0.12776  -0.33298   0.13371   0.00000  Uiso   1.00
C10    C    -0.13900  -0.31577   0.23747   0.00000  Uiso   1.00
C11    C    -0.08043  -0.44632  -0.53300   0.00000  Uiso   1.00
C12    C    -0.10845  -0.45481  -0.42096   0.00000  Uiso   1.00
C13    C    -0.11968  -0.44080  -0.30090   0.00000  Uiso   1.00
C14    C    -0.10269  -0.41800  -0.28254   0.00000  Uiso   1.00
C15    C    -0.16833  -0.32037   0.35496   0.00000  Uiso   1.00
C16    C    -0.18570  -0.34299   0.36989   0.00000  Uiso   1.00
C17    C    -0.17451  -0.36040   0.26797   0.00000  Uiso   1.00
C18    C    -0.14647  -0.35565   0.14884   0.00000  Uiso   1.00
O19    O    -0.14092  -0.37392   0.04817   0.00000  Uiso   1.00
C20    C    -0.05237  -0.44776  -0.78712   0.00000  Uiso   1.00
C21    C    -0.06436  -0.45832  -0.65421   0.00000  Uiso   1.00
C22    C    -0.06066  -0.48285  -0.64497   0.00000  Uiso   1.00
C23    C    -0.04203  -0.49595  -0.76052   0.00000  Uiso   1.00
C24    C    -0.02410  -0.48496  -0.88678   0.00000  Uiso   1.00
C25    C    -0.03200  -0.46057  -0.89933   0.00000  Uiso   1.00
C26    C    -0.16072  -0.29097   0.56137   0.00000  Uiso   1.00
C27    C    -0.18600  -0.30135   0.44978   0.00000  Uiso   1.00
C28    C    -0.23072  -0.29403   0.43088   0.00000  Uiso   1.00
C29    C    -0.24962  -0.27748   0.52576   0.00000  Uiso   1.00
C30    C    -0.22533  -0.26771   0.64196   0.00000  Uiso   1.00
C31    C    -0.18040  -0.27467   0.65662   0.00000  Uiso   1.00
O32    O    -0.11505  -0.40588  -0.15659   0.00000  Uiso   1.00
Zn33   Zn    0.64771   0.62370   3.63034   0.00000  Uiso   1.00
H34    H     0.00428  -0.35340  -0.20378   0.00000  Uiso   1.00
H35    H    -0.01589  -0.34523  -0.38956   0.00000  Uiso   1.00
H36    H    -0.07757  -0.32261  -0.29708   0.00000  Uiso   1.00
H37    H    -0.03194  -0.31624  -0.16368   0.00000  Uiso   1.00
H38    H    -0.02589  -0.38279  -0.47979   0.00000  Uiso   1.00
H39    H    -0.08883  -0.30620   0.01132   0.00000  Uiso   1.00
H40    H    -0.03770  -0.41737  -0.59665   0.00000  Uiso   1.00
H41    H    -0.12422  -0.29732   0.22828   0.00000  Uiso   1.00
H42    H    -0.12248  -0.47345  -0.42696   0.00000  Uiso   1.00
H43    H    -0.14346  -0.44784  -0.21345   0.00000  Uiso   1.00
H44    H    -0.20902  -0.34733   0.46505   0.00000  Uiso   1.00
H45    H    -0.18834  -0.37898   0.28099   0.00000  Uiso   1.00
H46    H    -0.05921  -0.42826  -0.80561   0.00000  Uiso   1.00
H47    H    -0.07282  -0.49243  -0.54295   0.00000  Uiso   1.00
H48    H    -0.04106  -0.51597  -0.75417   0.00000  Uiso   1.00
H49    H    -0.02132  -0.45133  -1.00424   0.00000  Uiso   1.00
H50    H    -0.12367  -0.29575   0.57555   0.00000  Uiso   1.00
H51    H    -0.25180  -0.30157   0.33794   0.00000  Uiso   1.00
H52    H    -0.28597  -0.27152   0.50980   0.00000  Uiso   1.00
H53    H    -0.15967  -0.26672   0.74905   0.00000  Uiso   1.00
C54    C     0.50000   0.50000   4.49524   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1     C2      1.531   .     S
C1     N4      1.459   .     S
C1     H34     1.140   .     S
C1     H35     1.140   .     S
C2     N6      1.467   .     S
C2     H36     1.140   .     S
C2     H37     1.140   .     S
C3     N4      1.292   .     D
C3     C7      1.468   .     S
C3     H38     1.140   .     S
N4     Zn33    2.056   3_451 S
C5     N6      1.295   .     D
C5     C9      1.477   .     S
C5     H39     1.140   .     S
N6     Zn33    2.046   3_451 S
C7     C8      1.405   .     A
C7     C14     1.409   .     A
C8     C11     1.403   .     A
C8     H40     1.140   .     S
C9     C10     1.404   .     A
C9     C18     1.410   .     A
C10    C15     1.409   .     A
C10    H41     1.140   .     S
C11    C12     1.406   .     A
C11    C21     1.388   .     S
C12    C13     1.398   .     A
C12    H42     1.140   .     S
C13    C14     1.401   .     A
C13    H43     1.140   .     S
C14    O32     1.393   .     S
C15    C16     1.392   .     A
C15    C27     1.483   .     S
C16    C17     1.400   .     A
C16    H44     1.140   .     S
C17    C18     1.398   .     A
C17    H45     1.140   .     S
C18    O19     1.399   .     S
O19    Zn33    1.918   3_451 S
C20    C21     1.403   .     A
C20    C25     1.397   .     A
C20    H46     1.140   .     S
C21    C22     1.402   .     A
C22    C23     1.407   .     A
C22    H47     1.140   .     S
C23    C24     1.418   .     A
C23    H48     1.140   .     S
C24    C25     1.411   .     A
C24    C54     1.553   9_445 S
C25    H49     1.140   .     S
C26    C27     1.399   .     A
C26    C31     1.400   .     A
C26    H50     1.140   .     S
C27    C28     1.402   .     A
C28    C29     1.398   .     A
C28    H51     1.140   .     S
C29    C30     1.400   .     A
C29    H52     1.140   .     S
C30    C31     1.397   .     A
C30    C54     1.564   3_451 S
C31    H53     1.140   .     S
O32    Zn33    1.899   3_451 S
Zn33   N4      2.056   11_558 S
Zn33   N6      2.046   11_558 S
Zn33   O19     1.918   11_558 S
Zn33   O32     1.899   11_558 S
C54    C30     1.564   11_558 S
C54    C30     1.564   8_558 S
C54    C24     1.553   10    S
C54    C24     1.553   9_565 S
