#####################################################################
data_PCN-608
_audit_creation_date              2018-01-15
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6/MMM'
_symmetry_Int_Tables_number       191
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z
  y,-x+y,z
  x-y,x,z
  y,x,-z
  x-y,-y,-z
  -x,-x+y,-z
  -y,-x,-z
  -x+y,y,-z
  x,x-y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  x,y,-z
  -y,x-y,-z
  -x+y,-x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
  y,x,z
  x-y,-y,z
  -x,-x+y,z
_cell_length_a                    40.5842
_cell_length_b                    40.5842
_cell_length_c                    15.6163
_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     0.48120   0.57801   0.07657   0.05000  Uiso   1.00
O2     O     0.53640   0.58870   0.13861   0.05000  Uiso   1.00
H6B    H     0.55614   0.53399   0.26056   0.05000  Uiso   0.50
C1     C     0.50995   0.59719   0.12612   0.05000  Uiso   1.00
C2     C     0.51252   0.63138   0.17224   0.05000  Uiso   1.00
C3     C     0.48829   0.64572   0.15005   0.05000  Uiso   1.00
H3     H     0.46815   0.63291   0.09796   0.05000  Uiso   1.00
C4     C     0.48961   0.67668   0.19435   0.05000  Uiso   1.00
H4     H     0.47062   0.68685   0.17501   0.05000  Uiso   1.00
C5     C     0.51483   0.69437   0.26333   0.05000  Uiso   1.00
C6     C     0.53903   0.68009   0.28579   0.05000  Uiso   1.00
H6     H     0.55909   0.69309   0.33783   0.05000  Uiso   1.00
C7     C     0.53813   0.64940   0.24075   0.05000  Uiso   1.00
H7     H     0.55728   0.63944   0.26015   0.05000  Uiso   1.00
C8     C     0.51577   0.72745   0.31133   0.05000  Uiso   1.00
C9     C     0.51664   0.72843   0.40211   0.05000  Uiso   1.00
H9     H     0.51631   0.70469   0.43347   0.05000  Uiso   1.00
H12B   H     0.57045   0.80768   0.16437   0.05000  Uiso   0.50
ZR1    Zr    0.46865   0.53135   0.00000   0.05000  Uiso   1.00
ZR2    Zr    0.54055   0.54055   0.10699   0.05000  Uiso   1.00
O5     O     0.58915   0.58915   0.14432   0.05000  Uiso   1.00
H5A    H     0.60614   0.60614   0.09922   0.05000  Uiso   1.00
H5B    H     0.59566   0.59566   0.20516   0.05000  Uiso   1.00
O6     O     0.53301   0.53301   0.23793   0.05000  Uiso   1.00
O3     O     0.48287   0.51713   0.11647   0.05000  Uiso   1.00
O4     O     0.56094   0.52771   0.00000   0.05000  Uiso   1.00
O7     O     0.51689   0.75844   0.17682   0.05000  Uiso   1.00
C10    C     0.51691   0.75846   0.45037   0.05000  Uiso   1.00
C11    C     0.51567   0.75783   0.26659   0.05000  Uiso   1.00
C12    C     0.55476   0.77738   0.14374   0.05000  Uiso   1.00
H12A   H     0.55345   0.77673   0.07299   0.05000  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
O1     C1      1.288   .     A
O1     ZR1     2.076   .     S
O2     C1      1.296   .     A
O2     ZR2     2.102   .     S
H6B    O6      0.985   .     S
C1     C2      1.520   .     S
C2     C3      1.414   .     A
C2     C7      1.414   .     A
C3     H3      1.084   .     S
C3     C4      1.412   .     A
C4     H4      1.083   .     S
C4     C5      1.410   .     A
C5     C6      1.412   .     A
C5     C8      1.521   .     S
C6     H6      1.083   .     S
C6     C7      1.415   .     A
C7     H7      1.083   .     S
C8     C9      1.418   .     A
C8     C11     1.419   .     A
C9     H9      1.075   .     S
C9     C10     1.428   .     A
H12B   C12     1.113   .     S
ZR1    O1      2.076   10_665 S
ZR1    O1      2.076   16    S
ZR1    O1      2.076   19_665 S
ZR1    O3      2.075   .     S
ZR1    O3      2.075   10_665 S
ZR1    O4      2.076   7     S
ZR1    O4      2.076   4_665 S
ZR2    O2      2.102   22    S
ZR2    O5      2.057   .     S
ZR2    O6      2.068   .     S
ZR2    O3      2.045   .     S
ZR2    O3      2.045   4_665 S
ZR2    O4      2.044   .     S
ZR2    O4      2.044   7     S
O5     H5A     0.986   .     S
O5     H5B     0.986   .     S
O6     H6B     0.985   22    S
O3     ZR2     2.045   4_665 S
O4     ZR2     2.044   7     S
O4     ZR1     2.076   4_665 S
O7     C11     1.403   .     S
O7     C12     1.428   .     S
C10    C9      1.428   21_565 A
C10    C10     1.550   12_566 S
C11    C8      1.419   21_565 A
C12    H12B    1.113   21_565 S
C12    H12A    1.106   .     S
#####################################################################
data_PCN-608-BDC
_audit_creation_date              2018-01-15
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6/MMM'
_symmetry_Int_Tables_number       191
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z
  y,-x+y,z
  x-y,x,z
  y,x,-z
  x-y,-y,-z
  -x,-x+y,-z
  -y,-x,-z
  -x+y,y,-z
  x,x-y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  x,y,-z
  -y,x-y,-z
  -x+y,-x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
  y,x,z
  x-y,-y,z
  -x,-x+y,z
_cell_length_a                    41.1712
_cell_length_b                    41.1712
_cell_length_c                    14.8063
_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     0.51819   0.09537   0.41939   0.05266  Uani   1.00
O2     O     0.46849   0.05184   0.33794   0.07611  Uani   1.00
C3     C     0.49240   0.08621   0.35947   0.07333  Uani   1.00
C4     C     0.48975   0.11783   0.31520   0.07063  Uani   1.00
C5     C     0.45496   0.11475   0.29310   0.09426  Uani   1.00
H6     H     0.42918   0.08855   0.30461   0.11300  Uiso   1.00
C7     C     0.45310   0.14573   0.25795   0.11664  Uani   1.00
H8     H     0.42601   0.14265   0.24217   0.13900  Uiso   1.00
C9     C     0.48589   0.18039   0.24202   0.09946  Uani   1.00
C10    C     0.52057   0.18270   0.25934   0.14839  Uani   1.00
H11    H     0.54639   0.20777   0.24141   0.17700  Uiso   1.00
C12    C     0.52244   0.15244   0.29809   0.10240  Uani   1.00
H13    H     0.54963   0.15584   0.31342   0.12200  Uiso   1.00
C14    C     0.48403   0.21207   0.19589   0.10877  Uani   1.00
C15    C     0.47920   0.21021   0.10169   0.09754  Uani   1.00
H16    H     0.47712   0.18585   0.06939   0.11600  Uiso   1.00
H17    H     0.58755   0.60912   0.40907   0.00000  Uiso   1.00
H18    H     0.25249   0.54871   0.67015   0.00000  Uiso   1.00
H19    H     0.53754   0.58393   0.50000   0.00000  Uiso   1.00
O20    O     0.47399   0.03065   0.50000   0.07250  Uiso   1.00
H21    H     0.26898   0.53796   0.57046   0.00000  Uiso   1.00
C22    C     0.26724   0.53449   0.64387   0.00000  Uiso   1.00
Zr23   Zr    0.46097  -0.00000   0.38337   0.04788  Uani   1.00
O24    O     0.47240  -0.00000   0.24589   0.09879  Uani   1.00
O25    O     0.41025  -0.00000   0.37501   0.07929  Uani   1.00
C26    C     0.47085  -0.00000   0.05065   0.29671  Uani   1.00
H27    H     0.44769  -0.00000   0.08554   0.35400  Uiso   1.00
Zr28   Zr    0.53112   0.06224   0.50000   0.04679  Uani   1.00
O29    O     0.51743   0.03486   0.37749   0.08912  Uani   1.00
O30    O     0.49535   0.24768   0.33560   0.15806  Uani   1.00
C31    C     0.48799   0.24399   0.24283   0.11555  Uani   1.00
C32    C     0.47816   0.23908   0.05161   0.08558  Uani   1.00
C33    C     0.50000   0.00000   0.20434   0.22016  Uani   1.00
C34    C     0.50000   0.00000   0.10091   0.11027  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     Zr28    2.072   .     S
O1     C3      1.287   .     A
O2     Zr23    2.108   .     S
O2     C3      1.296   .     A
C3     C4      1.510   .     S
C4     C12     1.410   .     A
C4     C5      1.412   .     A
C5     C7      1.415   .     A
C5     H6      1.084   .     S
C7     C9      1.410   .     A
C7     H8      1.083   .     S
C9     C10     1.406   .     A
C9     C14     1.508   .     S
C10    C12     1.408   .     A
C10    H11     1.081   .     S
C12    H13     1.081   .     S
C14    C15     1.406   .     A
C14    C31     1.422   .     A
C15    C32     1.420   .     A
C15    H16     1.075   .     S
H17    O25     0.985   3_665 S
H18    C22     1.104   .     S
H19    O20     0.976   9_666 S
O20    Zr23    2.046   .     S
O20    Zr23    2.046   8_556 S
O20    Zr28    2.041   .     S
O20    H19     0.976   9_656 S
H21    C22     1.094   .     S
C22    H18     1.104   20    S
C22    O30     1.428   7_556 S
Zr23   O29     2.033   .     S
Zr23   O29     2.033   4_655 S
Zr23   O20     2.046   8_556 S
Zr23   O24     2.089   .     S
Zr23   O25     2.092   .     S
Zr23   O2      2.108   23    S
O24    C33     1.292   .     A
O25    H17     0.985   2_655 S
O25    H17     0.985   24_655 S
C26    C34     1.412   .     A
C26    H27     1.084   .     S
C26    C26     1.500   8     S
Zr28   O29     2.060   .     S
Zr28   O29     2.060   11_656 S
Zr28   O1      2.072   11_656 S
Zr28   O1      2.072   16_556 S
Zr28   O1      2.072   20_655 S
Zr28   O20     2.041   11_656 S
O29    Zr23    2.033   4_655 S
O30    C31     1.398   .     S
O30    C22     1.428   7_556 S
C31    C14     1.422   21    A
C32    C15     1.420   21    A
C32    C32     1.528   12    S
C33    O24     1.292   4_655 A
C33    C34     1.532   .     S
C34    C26     1.412   4_655 A