data_quinone
_audit_creation_date              2018-08-29
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    7.0550
_cell_length_b                    6.7950
_cell_length_c                    5.7670
_cell_angle_alpha                 90.0000
_cell_angle_beta                  101.4700
_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     0.06380   0.17030   0.13410   0.00000  Uiso   1.00
C2     C    -0.04590   0.18480  -0.10950   0.00000  Uiso   1.00
C3     C     0.10690  -0.02720   0.23340   0.00000  Uiso   1.00
O4     O     0.11820   0.31680   0.25020   0.00000  Uiso   1.00
C5     C     0.43620   0.67030  -0.13410   0.00000  Uiso   1.00
C6     C     0.54590   0.68480   0.10950   0.00000  Uiso   1.00
C7     C     0.39310   0.47280  -0.23340   0.00000  Uiso   1.00
O8     O     0.38180   0.81680  -0.25020   0.00000  Uiso   1.00
C9     C    -0.06380  -0.17030  -0.13410   0.00000  Uiso   1.00
C10    C     0.04590  -0.18480   0.10950   0.00000  Uiso   1.00
C11    C    -0.10690   0.02720  -0.23340   0.00000  Uiso   1.00
O12    O    -0.11820  -0.31680  -0.25020   0.00000  Uiso   1.00
C13    C     0.56380   0.32970   0.13410   0.00000  Uiso   1.00
C14    C     0.45410   0.31520  -0.10950   0.00000  Uiso   1.00
C15    C     0.60690   0.52720   0.23340   0.00000  Uiso   1.00
O16    O     0.61820   0.18320   0.25020   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
C1     C2      1.466   .     S
C1     C3      1.467   .     S
C1     O4      1.218   .     D
C2     C11     1.312   .     D
C3     C10     1.312   .     D
C5     C6      1.466   .     S
C5     C7      1.467   .     S
C5     O8      1.218   .     D
C6     C15     1.312   .     D
C7     C14     1.312   .     D
C9     C10     1.466   .     S
C9     C11     1.467   .     S
C9     O12     1.218   .     D
C13    C14     1.466   .     S
C13    C15     1.467   .     S
C13    O16     1.218   .     D