data_AA_Relaxed
_audit_creation_date              2019-01-15
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-31M'
_symmetry_Int_Tables_number       162
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -y,-x,-z
  -x+y,y,-z
  x,x-y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  y,x,z
  x-y,-y,z
  -x,-x+y,z
_cell_length_a                    37.0730
_cell_length_b                    37.0730
_cell_length_c                    3.8880
_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     0.49909   0.10956   0.23354   0.00000  Uiso   1.00
C1     C     0.57551   0.09011   0.63882   0.00000  Uiso   1.00
C3     C     0.49162   0.04389   0.37191   0.00000  Uiso   1.00
C4     C     0.45102   0.02188   0.24820   0.00000  Uiso   1.00
C11    C     0.22065   0.63848   0.34536   0.00000  Uiso   1.00
C12    C     0.17733   0.61700   0.34388   0.00000  Uiso   1.00
H1     H     0.43683   0.03939   0.14918   0.00000  Uiso   1.00
H4     H     0.23712   0.66829   0.21168   0.00000  Uiso   1.00
H5     H     0.16037   0.62993   0.21354   0.00000  Uiso   1.00
C6     C     0.51109   0.02218   0.50000   0.00000  Uiso   1.00
C8     C     0.31167   0.68833   0.50000   0.00000  Uiso   1.00
H3     H     0.29470   0.70530   0.50000   0.00000  Uiso   1.00
C9     C     0.28932   0.64466   0.50000   0.00000  Uiso   1.00
C13    C     0.15580   0.57790   0.50000   0.00000  Uiso   1.00
C10    C     0.37838   0.75677   0.50000   0.00000  Uiso   1.00
N1     N     0.44465   0.88930   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
O1     C1      1.229   5_656
C1     O1      1.229   5_656
C1     N1      1.415   7_666
C1     C3      1.484   5_656
C3     C1      1.484   5_656
C3     C4      1.391   .    
C3     C6      1.413   .    
C4     H1      1.090   .    
C4     C4      1.405   11   
C11    C12     1.391   .    
C11    H4      1.091   .    
C11    C10     1.406   2_665
C12    H5      1.088   .    
C12    C13     1.396   .    
C6     C3      1.413   5_656
C6     C6      1.424   7_656
C8     H3      1.090   .    
C8     C9      1.402   3_565
C9     C8      1.402   2_665
C9     C10     1.480   2_665
C13    C12     1.396   6_566
C13    N1      1.448   2_665
C10    C11     1.406   4_666
C10    C11     1.406   3_565
C10    C9      1.480   3_565
N1     C13     1.448   3_565
N1     C1      1.415   7_666
N1     C1      1.415   11_565
