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                    14.3907
_cell_length_b                    14.3907
_cell_length_c                    14.3907
_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    -0.33910   0.29759   0.25755   0.05000  Uiso   1.00
C2     C    -0.26990   0.36650   0.21769   0.05000  Uiso   1.00
H1     H    -0.39134   0.27451   0.20634   0.06000  Uiso   1.00
H2     H    -0.37494   0.32624   0.31890   0.06000  Uiso   1.00
H4     H    -0.24636   0.41794   0.26959   0.06000  Uiso   1.00
H6     H    -0.29865   0.40404   0.15733   0.06000  Uiso   1.00
Cl1    Cl   -0.47374   0.24354  -0.01142   0.05000  Uiso   1.00
O1     O    -0.38655   0.28190  -0.04035   0.05000  Uiso   1.00
O2     O    -0.53933   0.31739   0.00266   0.05000  Uiso   1.00
O3     O    -0.46186   0.19275   0.07312   0.05000  Uiso   1.00
O4     O    -0.50848   0.18193  -0.08219   0.05000  Uiso   1.00
N1     N    -0.28644   0.21356   0.28644   0.05000  Uiso   1.00
N2     N    -0.18685   0.31315   0.18685   0.05000  Uiso   1.00
H3     H    -0.32876   0.17124   0.32876   0.06000  Uiso   1.00
H5     H    -0.14459   0.35541   0.14459   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      1.518   .     S
C1     H1      1.104   .     S
C1     H2      1.102   .     S
C1     N1      1.486   .     S
C2     H4      1.105   .     S
C2     H6      1.103   .     S
C2     N2      1.488   .     S
Cl1    O1      1.433   .     D
Cl1    O2      1.436   .     D
Cl1    O3      1.429   .     S
Cl1    O4      1.440   .     D
N1     C1      1.486   8     S
N1     C1      1.486   11_455 S
N1     H3      1.055   .     S
N2     C2      1.488   8     S
N2     C2      1.488   11_455 S
N2     H5      1.053   .     S
