data_cdmof_opt_crys17
_audit_creation_date              2019-10-15
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P3121'
_symmetry_Int_Tables_number       152
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z+1/3
  -x+y,-x,z+2/3
  y,x,-z
  x-y,-y,-z+2/3
  -x,-x+y,-z+1/3
_cell_length_a                    13.3489
_cell_length_b                    13.3489
_cell_length_c                    9.0152
_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
H1     H     0.35555   0.84599   0.35003   0.00000  Uiso   1.00
H7     H     0.68024   0.87275   0.46998   0.00000  Uiso   1.00
H13    H     0.58490   0.88167   0.01648   0.00000  Uiso   1.00
H19    H     0.72497   0.87754   0.19940   0.00000  Uiso   1.00
C1     C     0.51344   0.85525   0.43095   0.00000  Uiso   1.00
C7     C     0.43941   0.85572   0.32210   0.00000  Uiso   1.00
C13    C     0.61832   0.86526   0.38651   0.00000  Uiso   1.00
C19    C     0.56746   0.87361   0.13515   0.00000  Uiso   1.00
C25    C     0.64388   0.87029   0.23658   0.00000  Uiso   1.00
C31    C     0.48445   0.84631   0.58803   0.00000  Uiso   1.00
N1     N     0.46733   0.86752   0.17737   0.00000  Uiso   1.00
N7     N     0.26314   0.94521   0.22008   0.00000  Uiso   1.00
N13    N     0.50958   0.78519   0.68550   0.00000  Uiso   1.00
N19    N     0.43138   0.89672   0.65690   0.00000  Uiso   1.00
N25    N     0.42383   0.86411   0.80305   0.00000  Uiso   1.00
N31    N     0.46981   0.79651   0.82036   0.00000  Uiso   1.00
Cd1    Cd    0.35692   0.92030   0.01970   0.00000  Uiso   1.00
N37    N     0.29913   0.00000   0.83333   0.00000  Uiso   1.00
N40    N     0.20666   0.00000   0.83333   0.00000  Uiso   1.00
N43    N     0.11831   0.00000   0.83333   0.00000  Uiso   1.00
N46    N     0.29385   0.00000   0.33333   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     C7      1.090   .     S
H7     C13     1.085   .     S
H13    C19     1.089   .     S
H19    C25     1.090   .     S
C1     C7      1.395   .     D
C1     C13     1.397   .     S
C1     C31     1.457   .     S
C7     N1      1.344   .     S
C13    C25     1.387   .     D
C19    C25     1.387   .     S
C19    N1      1.353   .     D
C31    N13     1.351   .     D
C31    N19     1.348   .     S
N1     Cd1     2.393   .     S
N7     N46     1.202   1_565 D
N7     Cd1     2.315   .     S
N13    N31     1.365   .     S
N13    Cd1     2.340   3_565 S
N19    N25     1.375   .     S
N19    Cd1     2.410   5_675 S
N25    N31     1.330   .     D
N25    Cd1     2.418   1_556 S
Cd1    N19     2.410   5_675 S
Cd1    N13     2.340   2_664 S
Cd1    N37     2.317   1_564 S
Cd1    N25     2.418   1_554 S
N37    N40     1.234   .     S
N37    Cd1     2.317   1_546 S
N37    Cd1     2.317   5_665 S
N40    N43     1.179   .     T
N46    N7      1.202   1_545 D
N46    N7      1.202   5_665 D
