data_2100225
_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 O7 S1'
_chemical_formula_sum  'C20 H24 O7 S'
_chemical_formula_weight  408.45
_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  8.8113(3)
_cell_length_b  12.2699(3)
_cell_length_c  17.5640(6)
_cell_angle_alpha  90
_cell_angle_beta  103.988(2)
_cell_angle_gamma  90
_cell_volume  1842.60(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.472
_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 0.1307(2) 0.16085(14) 0.33121(10) 0.0212(4) Uani d . 1 . . C
  C2 0.2817(2) 0.16099(14) 0.38027(10) 0.0219(4) Uani d . 1 . . C
  C3 0.3846(2) 0.24607(15) 0.37397(10) 0.0228(4) Uani d . 1 . . C
  C4 0.3340(2) 0.32981(14) 0.32078(10) 0.0221(4) Uani d . 1 . . C
  C4A 0.1828(2) 0.32929(14) 0.27266(10) 0.0209(4) Uani d . 1 . . C
  C5 0.1282(2) 0.42173(14) 0.21689(11) 0.0241(4) Uani d . 1 . . C
  C11B 0.08030(19) 0.24316(14) 0.27612(10) 0.0210(4) Uani d . 1 . . C
  C12 -0.0606(3) 0.1030(2) 0.39317(18) 0.0457(6) Uani d . 1 . . C
  C13 0.3584(3) 0.0963(2) 0.51153(12) 0.0368(5) Uani d . 1 . . C
  C14 0.6423(2) 0.31688(19) 0.40804(14) 0.0337(5) Uani d . 1 . . C
  O1 0.03009(15) 0.07741(10) 0.33878(7) 0.0246(3) Uani d . 1 . . O
  O2 0.32735(16) 0.07378(10) 0.42962(7) 0.0270(3) Uani d . 1 . . O
  O3 0.53039(14) 0.24138(11) 0.42333(7) 0.0287(3) Uani d . 1 . . O
  O6 0.0871(3) 0.5785(2) 0.31160(17) 0.0299(6) Uani d P 0.5 . . O
  S1 0 0.51860(5) 0.25 0.0332(2) Uani d S 1 . . S
  H4 0.401(3) 0.3897(18) 0.3150(13) 0.027(5) Uiso d . 1 . . H
  H5A 0.216(3) 0.4675(18) 0.2093(12) 0.028(5) Uiso d . 1 . . H
  H5B 0.070(3) 0.3939(18) 0.1668(13) 0.028(5) Uiso d . 1 . . H
  H12A -0.127(4) 0.039(3) 0.3966(17) 0.066(9) Uiso d . 1 . . H
  H12B -0.004(4) 0.111(3) 0.441(2) 0.085(12) Uiso d . 1 . . H
  H12C -0.112(4) 0.174(3) 0.382(2) 0.082(11) Uiso d . 1 . . H
  H13A 0.265(5) 0.128(3) 0.523(2) 0.090(12) Uiso d . 1 . . H
  H13B 0.456(4) 0.149(3) 0.526(2) 0.079(10) Uiso d . 1 . . H
  H13C 0.370(3) 0.030(2) 0.5379(15) 0.040(6) Uiso d . 1 . . H
  H14A 0.748(3) 0.298(2) 0.4450(15) 0.041(6) Uiso d . 1 . . H
  H14B 0.615(3) 0.390(2) 0.4154(16) 0.049(7) Uiso d . 1 . . H
  H14C 0.651(3) 0.308(2) 0.3549(16) 0.038(6) 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 0.0197(8) 0.0197(8) 0.0242(9) -0.0013(6) 0.0051(7) -0.0024(6)
  C2 0.0229(9) 0.0203(8) 0.0216(8) 0.0026(7) 0.0038(7) 0.0003(6)
  C3 0.0164(8) 0.0256(8) 0.0249(9) 0.0007(7) 0.0022(7) -0.0026(7)
  C4 0.0185(8) 0.0218(8) 0.0256(9) -0.0013(7) 0.0047(7) -0.0011(7)
  C4A 0.0176(8) 0.0224(8) 0.0223(8) 0.0017(6) 0.0042(6) 0.0002(7)
  C5 0.0201(9) 0.0239(8) 0.0274(9) 0.0007(7) 0.0039(7) 0.0034(7)
  C11B 0.0177(9) 0.0217(8) 0.0226(8) 0.0016(6) 0.0031(7) -0.0022(6)
  C12 0.0459(14) 0.0396(13) 0.0619(17) -0.0165(11) 0.0332(13) -0.0159(11)
  C13 0.0491(14) 0.0359(11) 0.0246(10) 0.0063(10) 0.0073(9) 0.0057(8)
  C14 0.0175(9) 0.0410(12) 0.0398(12) -0.0031(8) 0.0014(8) 0.0095(9)
  O1 0.0230(7) 0.0216(6) 0.0295(7) -0.0037(5) 0.0069(5) -0.0003(5)
  O2 0.0307(7) 0.0224(7) 0.0247(7) 0.0024(5) 0.0003(5) 0.0027(5)
  O3 0.0176(7) 0.0322(7) 0.0318(7) -0.0027(5) -0.0026(5) 0.0066(5)
  O6 0.0215(13) 0.0262(13) 0.0417(15) -0.0076(10) 0.0070(11) -0.0150(11)
  S1 0.0210(3) 0.0208(3) 0.0577(5) 0 0.0093(3) 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 . 1.382(2) ?
  C1 C11B . 1.395(2) ?
  C1 C2 . 1.399(2) ?
  C2 O2 . 1.375(2) ?
  C2 C3 . 1.405(3) ?
  C3 O3 . 1.366(2) ?
  C3 C4 . 1.388(3) ?
  C4 C4A . 1.395(2) ?
  C4 H4 . 0.96(2) ?
  C4A C11B . 1.401(2) ?
  C4A C5 . 1.500(2) ?
  C5 S1 . 1.8289(19) ?
  C5 H5A . 0.99(2) ?
  C5 H5B . 0.97(2) ?
  C11B C11B 2 1.489(3) ?
  C12 O1 . 1.421(3) ?
  C12 H12A . 0.99(3) ?
  C12 H12B . 0.88(4) ?
  C12 H12C . 0.98(4) ?
  C13 O2 . 1.425(2) ?
  C13 H13A . 0.98(4) ?
  C13 H13B . 1.05(4) ?
  C13 H13C . 0.93(3) ?
  C14 O3 . 1.425(2) ?
  C14 H14A . 1.02(3) ?
  C14 H14B . 0.94(3) ?
  C14 H14C . 0.96(3) ?
  O6 S1 . 1.378(3) ?
  S1 O6 2 1.378(3) ?
  S1 C5 2 1.8289(19) ?