data_2100191
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  200
_journal_page_last  206
loop_
_publ_author_name
  'Stride, J.A.'
_chemical_name_common  d-hexamethylbenzene
_chemical_formula_moiety  C6(CD3)6
_chemical_formula_sum  'C12 D18'
_chemical_formula_weight  180.38
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +x,+y,+z
  -1 -x,-y,-z
_cell_length_a  6.1934(10)
_cell_length_b  6.2008(13)
_cell_length_c  6.2102(9)
_cell_angle_alpha  90.012(15)
_cell_angle_beta  90.116(19)
_cell_angle_gamma  90.266(13)
_cell_volume  238.495(15)
_cell_formula_units_Z  1
_diffrn_ambient_temperature  80
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  C1 0.43326 0.38278 0.68151 0.00816 Uiso 1.0 C
  C2 0.61682 0.32033 0.56359 0.01719 Uiso 1.0 C
  C3 0.68292 0.43816 0.38074 0.00902 Uiso 1.0 C
  C4 0.35637 0.25071 0.87303 0.01082 Uiso 1.0 C
  C5 0.75184 0.13106 0.64003 0.01285 Uiso 1.0 C
  C6 0.87607 0.35584 0.24891 0.02152 Uiso 1.0 C
  D7 0.186 0.26093 0.89557 0.02856 Uiso 1.0 D
  D8 0.42472 0.30481 1.02228 0.03618 Uiso 1.0 D
  D9 0.398 0.0886 0.85071 0.0311 Uiso 1.0 D
  D10 0.74229 0.10025 0.8093 0.03583 Uiso 1.0 D
  D11 0.9196 0.15669 0.60815 0.04149 Uiso 1.0 D
  D12 0.711 -0.00779 0.54984 0.03607 Uiso 1.0 D
  D13 1.0264 0.4244 0.3059 0.05361 Uiso 1.0 D
  D14 0.85621 0.40271 0.08078 0.02963 Uiso 1.0 D
  D15 0.88495 0.17802 0.25039 0.03271 Uiso 1.0 D
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1_555 1.4092(3)  N
  C1 C3 . -1_666 1.3808(3)  N
  C1 C4 . 1_555 1.5202(3)  N
  C2 C1 . 1_555 1.4092(3)  N
  C2 C3 . 1_555 1.4108(3)  N
  C2 C5 . 1_555 1.5198(3)  N
  C3 C1 . -1_666 1.3808(3)  N
  C3 C2 . 1_555 1.4108(3)  N
  C3 C6 . 1_555 1.5399(3)  N
  C4 C1 . 1_555 1.5202(3)  N
  C4 D7 . 1_555 1.06684(17) N
  C4 D8 . 1_555 1.07142(19) N
  C4 D9 . 1_555 1.0482(2)  N
  C5 C2 . 1_555 1.5198(3)  N
  C5 D10 . 1_555 1.07016(15) N
  C5 D11 . 1_555 1.06924(17) N
  C5 D12 . 1_555 1.0565(2)  N
  C6 C3 . 1_555 1.5399(3)  N
  C6 D13 . 1_555 1.08064(19) N
  C6 D14 . 1_555 1.09069(16) N
  C6 D15 . 1_555 1.1043(2)  N
  D7 C4 . 1_555 1.06684(17) N
  D7 D8 . 1_555 1.6943(3)  N
  D7 D9 . 1_555 1.7198(3)  N
  D8 C4 . 1_555 1.07142(19) N
  D8 D7 . 1_555 1.6943(3)  N
  D8 D9 . 1_555 1.7196(3)  N
  D9 C4 . 1_555 1.0482(2)  N
  D9 D7 . 1_555 1.7198(3)  N
  D9 D8 . 1_555 1.7196(3)  N
  D10 C5 . 1_555 1.07016(15) N
  D10 D11 . 1_555 1.7003(3)  N
  D10 D12 . 1_555 1.7550(3)  N
  D11 C5 . 1_555 1.06924(17) N
  D11 D10 . 1_555 1.7003(3)  N
  D11 D12 . 1_555 1.6811(3)  N
  D12 C5 . 1_555 1.0565(2)  N
  D12 D10 . 1_555 1.7550(3)  N
  D12 D11 . 1_555 1.6811(3)  N
  D13 C6 . 1_555 1.08064(19) N
  D13 D14 . 1_555 1.7539(3)  N
  D13 D15 . 1_555 1.7907(3)  N
  D14 C6 . 1_555 1.09069(16) N
  D14 D13 . 1_555 1.7539(3)  N
  D14 D15 . 1_555 1.7563(3)  N
  D15 C6 . 1_555 1.1043(2)  N
  D15 D13 . 1_555 1.7907(3)  N
  D15 D14 . 1_555 1.7563(3)  N