#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100196.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_2100196
_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  5.2360(8)
_cell_length_b  6.1845(8)
_cell_length_c  7.9520(10)
_cell_angle_alpha  103.816(12)
_cell_angle_beta  98.460(12)
_cell_angle_gamma  100.057(11)
_cell_volume  241.36(6)
_cell_formula_units_Z  1
_diffrn_ambient_temperature  140
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 -0.56464 -0.61622 0.31929 0.00703 Uiso 1.0 C
  C2 -0.67816 -0.43311 0.38692 0.02147 Uiso 1.0 C
  C3 -0.61462 -0.31543 0.56751 0.0305 Uiso 1.0 C
  C4 -0.64705 -0.74811 0.12358 0.01857 Uiso 1.0 C
  C5 -0.87358 -0.35454 0.26333 0.01904 Uiso 1.0 C
  C6 -0.75282 -0.1249 0.63785 0.03363 Uiso 1.0 C
  D7 -0.50743 -0.68752 0.05756 0.03729 Uiso 1.0 D
  D8 -0.82479 -0.70309 0.06974 0.11386 Uiso 1.0 D
  D9 -0.68162 -0.92296 0.11284 0.07042 Uiso 1.0 D
  D10 -0.86959 -0.17877 0.31978 0.11099 Uiso 1.0 D
  D11 -0.06306 -0.4407 0.25243 0.06375 Uiso 1.0 D
  D12 -0.81648 -0.3789 0.1412 0.06264 Uiso 1.0 D
  D13 -0.95271 -0.17761 0.57953 0.07353 Uiso 1.0 D
  D14 -0.64922 0.02753 0.62018 0.04368 Uiso 1.0 D
  D15 -0.71106 -0.07869 0.77974 0.04463 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 1.40118(19) N
  C1 C3 . -1_446 1.39345(19) N
  C1 C4 . 1_555 1.5319(3)  N
  C1 D7 . 1_555 2.0993(3)  N
  C2 C1 . 1_555 1.40118(19) N
  C2 C3 . 1_555 1.4065(2)  N
  C2 C5 . 1_555 1.5346(2)  N
  C3 C1 . -1_446 1.39345(19) N
  C3 C2 . 1_555 1.4065(2)  N
  C3 C6 . 1_555 1.5255(2)  N
  C3 D13 . 1_555 2.0994(3)  N
  C4 C1 . 1_555 1.5319(3)  N
  C4 D7 . 1_555 1.03040(14) N
  C4 D8 . 1_555 1.07568(15) N
  C4 D9 . 1_555 1.04518(15) N
  C5 C2 . 1_555 1.5346(2)  N
  C5 D10 . 1_555 1.06765(16) N
  C5 D11 . 1_455 1.02167(16) N
  C5 D12 . 1_555 1.04237(14) N
  C6 C3 . 1_555 1.5255(2)  N
  C6 D13 . 1_555 1.04051(18) N
  C6 D14 . 1_555 1.05350(15) N
  C6 D15 . 1_555 1.07429(16) N
  D7 C1 . 1_555 2.0993(3)  N
  D7 C4 . 1_555 1.03040(14) N
  D7 D8 . 1_555 1.6661(2)  N
  D7 D9 . 1_555 1.7621(2)  N
  D8 C4 . 1_555 1.07568(15) N
  D8 D7 . 1_555 1.6661(2)  N
  D8 D9 . 1_555 1.7411(2)  N
  D8 D12 . 1_555 1.9398(3)  N
  D9 C4 . 1_555 1.04518(15) N
  D9 D7 . 1_555 1.7621(2)  N
  D9 D8 . 1_555 1.7411(2)  N
  D10 C5 . 1_555 1.06765(16) N
  D10 D11 . 1_455 1.6703(3)  N
  D10 D12 . 1_555 1.7386(3)  N
  D11 C5 . 1_655 1.02167(16) N
  D11 D10 . 1_655 1.6703(3)  N
  D11 D12 . 1_655 1.7090(2)  N
  D12 C5 . 1_555 1.04237(14) N
  D12 D8 . 1_555 1.9398(3)  N
  D12 D10 . 1_555 1.7386(3)  N
  D12 D11 . 1_455 1.7090(2)  N
  D13 C3 . 1_555 2.0994(3)  N
  D13 C6 . 1_555 1.04051(18) N
  D13 D14 . 1_555 1.7855(3)  N
  D13 D15 . 1_555 1.7837(3)  N
  D14 C6 . 1_555 1.05350(15) N
  D14 D13 . 1_555 1.7855(3)  N
  D14 D15 . 1_555 1.6097(2)  N
  D15 C6 . 1_555 1.07429(16) N
  D15 D13 . 1_555 1.7837(3)  N
  D15 D14 . 1_555 1.6097(2)  N