#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100194
_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  6.2157(12)
_cell_length_b  6.2221(18)
_cell_length_c  6.2284(12)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  90.02(2)
_cell_angle_gamma  90.139(16)
_cell_volume  240.88(3)
_cell_formula_units_Z  1
_diffrn_ambient_temperature  129
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 0.02513 Uiso 1.0 C
  C2 0.61682 0.32033 0.56359 0.02259 Uiso 1.0 C
  C3 0.68292 0.43816 0.38074 0.0169 Uiso 1.0 C
  C4 0.35637 0.25071 0.87303 0.01106 Uiso 1.0 C
  C5 0.75184 0.13106 0.64031 0.02248 Uiso 1.0 C
  C6 0.87607 0.35584 0.24891 0.0286 Uiso 1.0 C
  D7 0.186 0.26093 0.89557 0.01953 Uiso 1.0 D
  D8 0.42472 0.30481 1.02228 0.02566 Uiso 1.0 D
  D9 0.398 0.0886 0.85071 0.05281 Uiso 1.0 D
  D10 0.74229 0.10025 0.8093 0.07166 Uiso 1.0 D
  D11 0.9196 0.15669 0.60815 0.02249 Uiso 1.0 D
  D12 0.711 -0.00779 0.54984 0.14009 Uiso 1.0 D
  D13 1.0264 0.4244 0.3059 0.07702 Uiso 1.0 D
  D14 0.85621 0.40271 0.08078 0.05327 Uiso 1.0 D
  D15 0.88495 0.17802 0.25039 0.06147 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 1.4124(3)  N
  C1 C3 . -1_666 1.3845(3)  N
  C1 C4 . 1_555 1.5248(4) N
  C2 C1 . 1_555 1.4124(3)  N
  C2 C3 . 1_555 1.4151(3)  N
  C2 C5 . 1_555 1.5245(4) N
  C3 C1 . -1_666 1.3845(3)  N
  C3 C2 . 1_555 1.4151(3)  N
  C3 C6 . 1_555 1.5432(3)  N
  C4 C1 . 1_555 1.5248(4) N
  C4 D7 . 1_555 1.0703(2)  N
  C4 D8 . 1_555 1.0757(2)  N
  C4 D9 . 1_555 1.0512(3)  N
  C5 C2 . 1_555 1.5245(4) N
  C5 D10 . 1_555 1.0715(2)  N
  C5 D11 . 1_555 1.0734(2)  N
  C5 D12 . 1_555 1.0617(3)  N
  C6 C3 . 1_555 1.5432(3)  N
  C6 D13 . 1_555 1.0858(2)  N
  C6 D14 . 1_555 1.0940(2)  N
  C6 D15 . 1_555 1.1080(3)  N
  D7 C4 . 1_555 1.0703(2)  N
  D7 D8 . 1_555 1.7019(4) N
  D7 D9 . 1_555 1.7237(4) N
  D8 C4 . 1_555 1.0757(2)  N
  D8 D7 . 1_555 1.7019(4) N
  D8 D9 . 1_555 1.7257(5) N
  D9 C4 . 1_555 1.0512(3)  N
  D9 D7 . 1_555 1.7237(4) N
  D9 D8 . 1_555 1.7257(5) N
  D10 C5 . 1_555 1.0715(2)  N
  D10 D11 . 1_555 1.7049(4) N
  D10 D12 . 1_555 1.7608(4) N
  D11 C5 . 1_555 1.0734(2)  N
  D11 D10 . 1_555 1.7049(4) N
  D11 D12 . 1_555 1.6892(4) N
  D12 C5 . 1_555 1.0617(3)  N
  D12 D10 . 1_555 1.7608(4) N
  D12 D11 . 1_555 1.6892(4) N
  D13 C6 . 1_555 1.0858(2)  N
  D13 D14 . 1_555 1.7611(4) N
  D13 D15 . 1_555 1.7988(4) N
  D14 C6 . 1_555 1.0940(2)  N
  D14 D13 . 1_555 1.7611(4) N
  D14 D15 . 1_555 1.7617(5) N
  D15 C6 . 1_555 1.1080(3)  N
  D15 D13 . 1_555 1.7988(4) N
  D15 D14 . 1_555 1.7617(5) N