#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100224.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_2100224
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  335
_journal_page_last  345
_chemical_formula_moiety  'C20 H24 O6 S1'
_chemical_formula_sum  'C20 H24 O6 S'
_chemical_formula_weight  392.45
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  8.6029(2)
_cell_length_b  12.2965(3)
_cell_length_c  17.6032(4)
_cell_angle_alpha  90
_cell_angle_beta  104.0380
_cell_angle_gamma  90
_cell_volume  1806.55(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.443
_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
  C1 0.55184(14) 0.58168(9) 0.66847(7) 0.0135(3) Uani d . 1 . . C
  C2 0.65913(15) 0.58284(9) 0.62049(7) 0.0142(3) Uani d . 1 . . C
  C3 0.77012(15) 0.49775(10) 0.62572(7) 0.0146(3) Uani d . 1 . . C
  C4 0.77115(15) 0.41306(10) 0.67830(7) 0.0146(3) Uani d . 1 . . C
  C4A 0.66397(15) 0.41269(9) 0.72640(7) 0.0138(3) Uani d . 1 . . C
  C5 0.66577(16) 0.32012(10) 0.78250(8) 0.0163(3) Uani d . 1 . . C
  C11B 0.55516(14) 0.49830(9) 0.72330(7) 0.0138(3) Uani d . 1 . . C
  C12 0.28299(17) 0.63325(13) 0.62107(10) 0.0263(3) Uani d . 1 . . C
  C13 0.5804(2) 0.65199(13) 0.49157(8) 0.0279(3) Uani d . 1 . . C
  C14 0.98301(18) 0.41644(12) 0.58250(9) 0.0251(3) Uani d . 1 . . C
  O1 0.44194(11) 0.66526(7) 0.66090(5) 0.0177(2) Uani d . 1 . . O
  O2 0.66061(11) 0.66986(7) 0.57123(5) 0.0178(2) Uani d . 1 . . O
  O3 0.87013(11) 0.50350(7) 0.57639(5) 0.0193(2) Uani d . 1 . . O
  S6 0.5 0.22488(3) 0.75 0.01952(15) Uani d S 1 . . S
  H14B 1.044(2) 0.4347(14) 0.5450(10) 0.031(5) Uiso d . 1 . . H
  H4 0.847(2) 0.3561(14) 0.6814(10) 0.023(4) Uiso d . 1 . . H
  H14A 0.928(2) 0.3476(15) 0.5698(10) 0.031(5) Uiso d . 1 . . H
  H13C 0.594(2) 0.7161(15) 0.4628(11) 0.030(5) Uiso d . 1 . . H
  H8B 0.6576(18) 0.3479(13) 0.8335(9) 0.019(4) Uiso d . 1 . . H
  H8A 0.759(2) 0.2756(13) 0.7889(9) 0.020(4) Uiso d . 1 . . H
  H14C 1.058(2) 0.4178(14) 0.6363(11) 0.027(4) Uiso d . 1 . . H
  H12A 0.280(3) 0.6008(19) 0.5714(14) 0.055(6) Uiso d . 1 . . H
  H13B 0.465(3) 0.6393(18) 0.4877(13) 0.051(6) Uiso d . 1 . . H
  H12C 0.211(3) 0.6965(17) 0.6134(11) 0.043(5) Uiso d . 1 . . H
  H13A 0.629(3) 0.591(2) 0.4700(14) 0.065(7) Uiso d . 1 . . H
  H12B 0.241(3) 0.5780(19) 0.6481(14) 0.059(7) Uiso d . 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
  C1 0.0152(6) 0.0100(5) 0.0149(5) 0.0001(4) 0.0026(5) -0.0015(4)
  C2 0.0179(6) 0.0112(5) 0.0130(5) -0.0027(4) 0.0028(5) 0.0008(4)
  C3 0.0153(6) 0.0153(6) 0.0140(5) -0.0017(4) 0.0051(5) -0.0008(4)
  C4 0.0153(6) 0.0128(6) 0.0159(6) 0.0014(4) 0.0039(5) 0.0001(4)
  C4A 0.0152(6) 0.0125(5) 0.0136(5) -0.0010(4) 0.0031(5) 0.0010(4)
  C5 0.0170(6) 0.0145(6) 0.0180(6) 0.0020(5) 0.0056(5) 0.0033(5)
  C11B 0.0151(6) 0.0124(5) 0.0144(6) -0.0015(4) 0.0047(5) -0.0009(4)
  C12 0.0194(7) 0.0228(7) 0.0336(8) 0.0045(5) 0.0007(6) -0.0032(6)
  C13 0.0416(9) 0.0247(7) 0.0148(6) -0.0045(6) 0.0022(6) 0.0036(5)
  C14 0.0225(7) 0.0273(8) 0.0304(7) 0.0100(6) 0.0159(6) 0.0097(6)
  O1 0.0173(5) 0.0122(4) 0.0232(5) 0.0031(3) 0.0042(4) 0.0001(3)
  O2 0.0253(5) 0.0135(4) 0.0141(4) -0.0021(3) 0.0040(4) 0.0033(3)
  O3 0.0208(5) 0.0198(5) 0.0209(5) 0.0049(4) 0.0123(4) 0.0052(4)
  S6 0.0200(2) 0.0112(2) 0.0291(3) 0 0.00936(19) 0
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
  C1 O1 . 1.3809(14) ?
  C1 C2 . 1.3942(17) ?
  C1 C11B . 1.4037(16) ?
  C2 O2 . 1.3792(14) ?
  C2 C3 . 1.4044(17) ?
  C3 O3 . 1.3644(15) ?
  C3 C4 . 1.3919(17) ?
  C4 C4A . 1.3949(17) ?
  C4 H4 . 0.947(17) ?
  C4A C11B . 1.4010(17) ?
  C4A C5 . 1.5046(17) ?
  C5 S6 . 1.8267(13) ?
  C5 H8B . 0.980(16) ?
  C5 H8A . 0.958(17) ?
  C11B C11B 2_656 1.489(2) ?
  C12 O1 . 1.4323(17) ?
  C12 H12A . 0.96(2) ?
  C12 H12C . 0.99(2) ?
  C12 H12B . 0.95(2) ?
  C13 O2 . 1.4218(16) ?
  C13 H13C . 0.960(18) ?
  C13 H13B . 0.99(2) ?
  C13 H13A . 0.98(3) ?
  C14 O3 . 1.4318(16) ?
  C14 H14B . 0.967(18) ?
  C14 H14A . 0.969(18) ?
  C14 H14C . 1.010(18) ?
  S6 C5 2_656 1.8267(13) ?