data_3dmof-opt-tol-dftb
_audit_creation_date              2019-10-10
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'I-4'
_symmetry_Int_Tables_number       82
_symmetry_cell_setting            tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  y,-x,-z
  -y,x,-z
  x+1/2,y+1/2,z+1/2
  -x+1/2,-y+1/2,z+1/2
  y+1/2,-x+1/2,-z+1/2
  -y+1/2,x+1/2,-z+1/2
_cell_length_a                    10.1578
_cell_length_b                    10.1578
_cell_length_c                    13.2942
_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     0.55761  -0.26263   0.13667   0.00000  Uiso   1.00
H5     H     0.84208   0.05709   0.12402   0.00000  Uiso   1.00
H9     H    -0.02408  -0.32481   0.09083   0.00000  Uiso   1.00
H13    H     0.60582  -0.01942   0.13699   0.00000  Uiso   1.00
C1     C     0.26465   0.18598   0.61655   0.00000  Uiso   1.00
C5     C     0.25140   0.04317   0.62300   0.00000  Uiso   1.00
C9     C     0.65837  -0.22633   0.12734   0.00000  Uiso   1.00
C13    C     0.81569  -0.04741   0.12043   0.00000  Uiso   1.00
C17    C     0.39143   0.23965   0.60443   0.00000  Uiso   1.00
C21    C     0.31500   0.09141   0.12822   0.00000  Uiso   1.00
N1     N    -0.15923  -0.53717   0.16729   0.00000  Uiso   1.00
N5     N     0.29404  -0.16415   0.65977   0.00000  Uiso   1.00
N9     N     0.15186  -0.03221   0.58840   0.00000  Uiso   1.00
N13    N     0.18002  -0.16113   0.61282   0.00000  Uiso   1.00
N17    N    -0.08258  -0.13123   0.10791   0.00000  Uiso   1.00
Zn1    Zn   -0.00000  -0.50000   0.25000   0.00000  Uiso   1.00
Zn2    Zn    0.00000  -0.00000   0.50000   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     C9      1.095   .     S
H5     C13     1.096   .     S
H9     C17     1.094   5_444 S
H13    C21     1.093   2_655 S
C1     C5      1.459   .     S
C1     C9      1.407   5_455 S
C1     C17     1.408   .     D
C5     N1      1.355   5     D
C5     N9      1.349   .     S
C9     C1      1.407   5_544 S
C9     C21     1.397   2_655 D
C13    C21     1.405   2_655 S
C13    N17     1.349   1_655 D
C17    H9      1.094   5     S
C17    N17     1.339   5     S
C21    H13     1.093   2_655 S
C21    C9      1.397   2_655 D
C21    C13     1.405   2_655 S
N1     C5      1.355   5_444 D
N1     N5      1.378   5_444 S
N1     Zn1     1.992   .     S
N5     N1      1.378   5     S
N5     N13     1.316   .     D
N9     N13     1.379   .     S
N9     Zn2     1.967   .     S
N17    C13     1.349   1_455 D
N17    C17     1.339   5_444 S
Zn1    N1      1.992   2_545 S
Zn1    N1      1.992   7_545 S
Zn1    N1      1.992   8_445 S
Zn2    N9      1.967   4_556 S
Zn2    N9      1.967   3_556 S
Zn2    N9      1.967   2     S
