#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100234.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_2100234
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  46
_journal_page_last  57
_chemical_name_common  'quinol:2(N-methylmorpholine)'
_chemical_formula_moiety  '2(C5H11NO)(C6H6O2)'
_chemical_formula_sum  'C16 H28 N2 O4'
_chemical_formula_weight  312.4082
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.9612(10)
_cell_length_b  7.3146(11)
_cell_length_c  9.659(2)
_cell_angle_alpha  106.182(3)
_cell_angle_beta  104.481(3)
_cell_angle_gamma  106.201(2)
_cell_volume  423.94(12)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.224
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1A 0.41864(14) 0.24781(13) 0.66204(10) 0.0372(3) Uani d . 1 . . O
  H1A 0.332(3) 0.269(3) 0.712(2) 0.061(5) Uiso d . 1 . . H
  C1A 0.45668(16) 0.37535(16) 0.58385(12) 0.0281(3) Uani d . 1 . . C
  C2A 0.40603(17) 0.54952(16) 0.60802(12) 0.0289(3) Uani d . 1 . . C
  H2A 0.3414 0.5844 0.6821 0.035 Uiso calc R 1 . . H
  C3A 0.44913(17) 0.67307(16) 0.52471(12) 0.0293(3) Uani d . 1 . . C
  H3A 0.4137 0.7918 0.5423 0.035 Uiso calc R 1 . . H
  C1S 0.0212(2) 0.39650(18) 0.79816(15) 0.0369(3) Uani d . 1 . . C
  H1S1 -0.0952 0.3682 0.8385 0.055 Uiso calc R 1 . . H
  H1S2 -0.0370 0.3836 0.6909 0.055 Uiso calc R 1 . . H
  H1S3 0.1260 0.5362 0.8605 0.055 Uiso calc R 1 . . H
  N1S 0.12536(14) 0.24977(13) 0.80499(10) 0.0254(2) Uani d . 1 . . N
  C2S -0.03361(18) 0.03902(16) 0.72026(13) 0.0311(3) Uani d . 1 . . C
  H2S1 -0.1006 0.0187 0.6111 0.037 Uiso calc R 1 . . H
  H2S2 -0.1474 0.0169 0.7651 0.037 Uiso calc R 1 . . H
  C3S 0.0714(2) -0.11455(16) 0.72879(13) 0.0345(3) Uani d . 1 . . C
  H3S1 -0.0384 -0.2553 0.6734 0.041 Uiso calc R 1 . . H
  H3S2 0.1775 -0.0988 0.6769 0.041 Uiso calc R 1 . . H
  O4S 0.17518(14) -0.08750(12) 0.88378(10) 0.0349(2) Uani d . 1 . . O
  C5S 0.32736(19) 0.11710(17) 0.96806(13) 0.0340(3) Uani d . 1 . . C
  H5S1 0.4406 0.1422 0.9230 0.041 Uiso calc R 1 . . H
  H5S2 0.3955 0.1341 1.0763 0.041 Uiso calc R 1 . . H
  C6S 0.22386(18) 0.27224(16) 0.96507(12) 0.0291(3) Uani d . 1 . . C
  H6S1 0.1134 0.2507 1.0129 0.035 Uiso calc R 1 . . H
  H6S2 0.3328 0.4127 1.0250 0.035 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1A 0.0437(5) 0.0412(5) 0.0438(5) 0.0203(4) 0.0265(4) 0.0267(4)
  C1A 0.0256(5) 0.0294(5) 0.0264(5) 0.0057(4) 0.0082(4) 0.0120(4)
  C2A 0.0273(5) 0.0305(5) 0.0258(5) 0.0071(4) 0.0113(4) 0.0080(4)
  C3A 0.0279(5) 0.0283(5) 0.0302(5) 0.0090(4) 0.0105(4) 0.0101(4)
  C1S 0.0399(6) 0.0317(6) 0.0490(7) 0.0206(5) 0.0191(5) 0.0195(5)
  N1S 0.0283(4) 0.0215(4) 0.0296(5) 0.0108(3) 0.0117(4) 0.0114(3)
  C2S 0.0301(5) 0.0256(5) 0.0320(5) 0.0079(4) 0.0060(4) 0.0097(4)
  C3S 0.0426(6) 0.0226(5) 0.0346(6) 0.0115(4) 0.0111(5) 0.0087(4)
  O4S 0.0409(5) 0.0250(4) 0.0393(5) 0.0114(3) 0.0107(4) 0.0168(3)
  C5S 0.0335(6) 0.0299(6) 0.0350(6) 0.0101(4) 0.0056(5) 0.0146(5)
  C6S 0.0332(5) 0.0238(5) 0.0277(5) 0.0079(4) 0.0109(4) 0.0089(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1A C1A . 1.3659(13) ?
  O1A H1A . 0.887(19) ?
  C1A C3A 2_666 1.3861(16) ?
  C1A C2A . 1.3886(16) ?
  C2A C3A . 1.3889(15) ?
  C2A H2A . 0.9500 ?
  C3A C1A 2_666 1.3861(16) ?
  C3A H3A . 0.9500 ?
  C1S N1S . 1.4599(13) ?
  C1S H1S1 . 0.9800 ?
  C1S H1S2 . 0.9800 ?
  C1S H1S3 . 0.9800 ?
  N1S C6S . 1.4674(14) ?
  N1S C2S . 1.4706(13) ?
  C2S C3S . 1.5110(15) ?
  C2S H2S1 . 0.9900 ?
  C2S H2S2 . 0.9900 ?
  C3S O4S . 1.4199(14) ?
  C3S H3S1 . 0.9900 ?
  C3S H3S2 . 0.9900 ?
  O4S C5S . 1.4246(14) ?
  C5S C6S . 1.5072(15) ?
  C5S H5S1 . 0.9900 ?
  C5S H5S2 . 0.9900 ?
  C6S H6S1 . 0.9900 ?
  C6S H6S2 . 0.9900 ?