data_dabco_GO
_audit_creation_date              2015-08-30
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PA-3'
_symmetry_Int_Tables_number       205
_symmetry_cell_setting            cubic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z+1/2
  x+1/2,-y+1/2,-z
  z,x,y
  z+1/2,-x+1/2,-y
  -z+1/2,-x,y+1/2
  -z,x+1/2,-y+1/2
  y,z,x
  -y,z+1/2,-x+1/2
  y+1/2,-z+1/2,-x
  -y+1/2,-z,x+1/2
  -x,-y,-z
  x+1/2,y,-z+1/2
  x,-y+1/2,z+1/2
  -x+1/2,y+1/2,z
  -z,-x,-y
  -z+1/2,x+1/2,y
  z+1/2,x,-y+1/2
  z,-x+1/2,y+1/2
  -y,-z,-x
  y,-z+1/2,x+1/2
  -y+1/2,z+1/2,x
  y+1/2,z,-x+1/2
_cell_length_a                    14.1058
_cell_length_b                    14.1058
_cell_length_c                    14.1058
_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    -0.34526   0.29441   0.26494   0.05000  Uiso   1.00
C2     C    -0.27422   0.36423   0.22456   0.05000  Uiso   1.00
H1     H    -0.39950   0.27275   0.21291   0.06000  Uiso   1.00
H2     H    -0.38074   0.32327   0.32823   0.06000  Uiso   1.00
H4     H    -0.24870   0.41538   0.27809   0.06000  Uiso   1.00
H6     H    -0.30418   0.40401   0.16432   0.06000  Uiso   1.00
Cl1    Cl   -0.48315   0.24669  -0.00301   0.05000  Uiso   1.00
O1     O    -0.39597   0.29224  -0.02867   0.05000  Uiso   1.00
O2     O    -0.55424   0.31747   0.01340   0.05000  Uiso   1.00
O3     O    -0.46983   0.19143   0.08094   0.05000  Uiso   1.00
O4     O    -0.51345   0.18549  -0.07875   0.05000  Uiso   1.00
N1     N    -0.29247   0.20753   0.29247   0.05000  Uiso   1.00
N2     N    -0.19093   0.30907   0.19093   0.05000  Uiso   1.00
H3     H    -0.33559   0.16441   0.33559   0.06000  Uiso   1.00
H5     H    -0.14784   0.35216   0.14784   0.06000  Uiso   1.00
K1     K    -0.50000   0.50000   0.00000   0.05000  Uiso   1.00
K2     K    -0.50000   1.00000   0.00000   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
C1     C2      1.516   .     S
C1     H1      1.103   .     S
C1     H2      1.102   .     S
C1     N1      1.486   .     S
C2     H4      1.105   .     S
C2     H6      1.103   .     S
C2     N2      1.487   .     S
Cl1    O1      1.434   .     D
Cl1    O2      1.434   .     D
Cl1    O3      1.430   .     S
Cl1    O4      1.439   .     D
N1     C1      1.486   8     S
N1     C1      1.486   11_455 S
N1     H3      1.054   .     S
N2     C2      1.487   8     S
N2     C2      1.487   11_455 S
N2     H5      1.053   .     S
