#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/03/2220375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220375
loop_
_publ_author_name
'Brito, Iván'
'Szilágyi, Lászlo'
'López-Rodríguez, Matías'
_publ_section_title
;
 2,3,4,6-Tetra-O-acetyl-β-<small>D</small>-galactopyranosyl
 2,3,4,6-tetra-O-acetyl-β-<small>D</small>-glucopyranosyl
 disulfide tetrahydrofuran solvate
;
_journal_coeditor_code           TK2332
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2472
_journal_page_last               o2473
_journal_paper_doi               10.1107/S1600536808039494
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H38 O18 S2, C4 H8 O'
_chemical_formula_moiety         'C28 H38 O18 S2, C4 H8 O'
_chemical_formula_sum            'C32 H46 O19 S2'
_chemical_formula_weight         798.81
_chemical_name_systematic
;
2,3,4,6-Tetra-O-acetyl-β-D-galactopyranosyl
2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl disulfide
tetrahydrofuran solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.573(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6499(14)
_cell_length_b                   10.0096(10)
_cell_length_c                   15.4029(15)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     2070.2(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN(Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ scans, and ω scans with κ  offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13257
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack, (1983), 3438 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.86
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                4763
_reflns_number_total             7410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2332.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220375
_cod_database_fobs_code          2220375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_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
S S1 0.94859(8) 0.98543(12) 0.93468(8) 0.0609(3) Uani d . 1 . .
O O1 0.8235(2) 1.1214(3) 0.98368(19) 0.0587(7) Uani d . 1 . .
O O2 0.5745(2) 1.1063(3) 0.7358(2) 0.0692(8) Uani d . 1 . .
O O3 0.5648(4) 1.2681(6) 0.6357(3) 0.146(2) Uani d . 1 . .
O O4 0.7645(2) 1.0285(3) 0.7398(2) 0.0644(8) Uani d . 1 . .
O O5 0.6752(4) 0.8414(4) 0.7054(3) 0.1135(14) Uani d . 1 . .
O O6 0.8497(3) 1.2956(4) 1.1307(2) 0.0822(9) Uani d . 1 . .
O O7 0.8713(4) 1.0964(5) 1.2001(3) 0.1132(14) Uani d . 1 . .
O O8 0.5850(2) 1.2941(3) 0.8764(2) 0.0684(8) Uani d . 1 . .
O O9 0.5145(3) 1.1965(4) 0.9648(3) 0.1042(13) Uani d . 1 . .
C C1 0.8424(3) 1.0964(4) 0.9008(3) 0.0546(10) Uani d . 1 . .
H H1 0.8612 1.1814 0.8809 0.066 Uiso calc R 1 . .
C C2 0.7471(3) 1.0494(4) 0.8225(3) 0.0548(10) Uani d . 1 . .
H H2 0.7253 0.9658 0.8412 0.066 Uiso calc R 1 . .
C C3 0.6682(3) 1.1554(4) 0.8047(3) 0.0580(11) Uani d . 1 . .
H H3 0.6874 1.2365 0.7806 0.07 Uiso calc R 1 . .
C C4 0.6549(3) 1.1872(5) 0.8953(3) 0.0624(11) Uani d . 1 . .
H H4 0.6301 1.1083 0.9166 0.075 Uiso calc R 1 . .
C C5 0.7552(3) 1.2286(4) 0.9704(3) 0.0601(11) Uani d . 1 . .
H H5 0.7793 1.3079 0.9487 0.072 Uiso calc R 1 . .
C C6 0.5307(4) 1.1702(7) 0.6531(4) 0.0865(16) Uani d . 1 . .
C C7 0.4395(5) 1.1036(8) 0.5895(4) 0.116(2) Uani d . 1 . .
H H7A 0.3886 1.1144 0.6135 0.174 Uiso calc R 1 . .
H H7B 0.4524 1.0102 0.5859 0.174 Uiso calc R 1 . .
H H7C 0.4175 1.1426 0.5275 0.174 Uiso calc R 1 . .
C C8 0.7260(4) 0.9197(6) 0.6875(4) 0.0773(14) Uani d . 1 . .
C C9 0.7533(5) 0.9114(8) 0.6047(4) 0.116(2) Uani d . 1 . .
H H9A 0.7772 0.8231 0.6009 0.175 Uiso calc R 1 . .
H H9B 0.8046 0.9754 0.6117 0.175 Uiso calc R 1 . .
H H9C 0.6959 0.9302 0.5478 0.175 Uiso calc R 1 . .
C C10 0.7520(4) 1.2569(6) 1.0644(3) 0.0802(15) Uani d . 1 . .
H H10A 0.7049 1.3282 1.058 0.096 Uiso calc R 1 . .
H H10B 0.7302 1.1779 1.0873 0.096 Uiso calc R 1 . .
C C11 0.9038(5) 1.2052(7) 1.1941(4) 0.0896(17) Uani d . 1 . .
C C12 1.0060(5) 1.2548(8) 1.2510(4) 0.122(2) Uani d . 1 . .
H H12A 1.0442 1.1855 1.2929 0.183 Uiso calc R 1 . .
H H12B 1.0025 1.3309 1.2875 0.183 Uiso calc R 1 . .
H H12C 1.0374 1.2801 1.2094 0.183 Uiso calc R 1 . .
C C13 0.5199(3) 1.2900(6) 0.9193(3) 0.0704(12) Uani d . 1 . .
C C14 0.4608(4) 1.4138(5) 0.9033(4) 0.0890(16) Uani d . 1 . .
H H14A 0.4028 1.3978 0.9161 0.133 Uiso calc R 1 . .
H H14B 0.4408 1.4417 0.8386 0.133 Uiso calc R 1 . .
H H14C 0.5005 1.4826 0.9447 0.133 Uiso calc R 1 . .
S S2 0.89370(8) 0.80485(11) 0.95029(7) 0.0611(3) Uani d . 1 . .
O O21 0.98609(19) 0.7760(3) 1.13641(18) 0.0584(7) Uani d . 1 . .
O O22 0.7552(2) 0.5961(3) 1.1697(2) 0.0684(8) Uani d . 1 . .
O O23 0.6851(3) 0.7007(4) 1.2553(3) 0.0950(11) Uani d . 1 . .
O O24 0.7182(2) 0.7573(3) 1.0062(2) 0.0678(8) Uani d . 1 . .
O O25 0.6962(4) 0.5714(5) 0.9230(3) 0.1235(16) Uani d . 1 . .
O O26 1.1652(2) 0.8389(4) 1.2729(2) 0.0751(9) Uani d . 1 . .
O O27 1.1690(4) 0.9965(5) 1.3749(4) 0.1336(17) Uani d . 1 . .
O O28 0.9183(2) 0.7190(4) 1.3348(2) 0.0803(9) Uani d . 1 A .
O O29A 0.988(5) 0.519(4) 1.3922(18) 0.103(15) Uani d P 0.31(7) A 1
O O29B 0.921(4) 0.5063(16) 1.3697(18) 0.155(9) Uani d P 0.69(7) A 2
C C21 0.8909(3) 0.8131(4) 1.0674(3) 0.0531(9) Uani d . 1 . .
H H21 0.8739 0.9037 1.0799 0.064 Uiso calc R 1 . .
C C22 0.8144(3) 0.7149(4) 1.0712(3) 0.0576(10) Uani d . 1 . .
H H22 0.8288 0.626 1.0531 0.069 Uiso calc R 1 . .
C C23 0.8154(3) 0.7094(5) 1.1694(3) 0.0601(11) Uani d . 1 . .
H H23 0.7853 0.791 1.1815 0.072 Uiso calc R 1 . .
C C24 0.9198(3) 0.6941(4) 1.2442(3) 0.0593(11) Uani d . 1 . .
H H24 0.943 0.6028 1.2424 0.071 Uiso calc R 1 . .
C C25 0.9914(3) 0.7911(5) 1.2309(3) 0.0593(10) Uani d . 1 . .
H H25 0.974 0.8827 1.2407 0.071 Uiso calc R 1 . .
C C26 0.6918(4) 0.6043(5) 1.2123(4) 0.0740(13) Uani d . 1 . .
C C27 0.6347(5) 0.4806(6) 1.2017(5) 0.1028(18) Uani d . 1 . .
H H27A 0.584 0.494 1.2256 0.154 Uiso calc R 1 . .
H H27B 0.6785 0.4103 1.2367 0.154 Uiso calc R 1 . .
H H27C 0.6042 0.4566 1.136 0.154 Uiso calc R 1 . .
C C28 0.6681(4) 0.6785(6) 0.9334(4) 0.0798(14) Uani d . 1 . .
C C29 0.5757(4) 0.7449(7) 0.8683(4) 0.105(2) Uani d . 1 . .
H H29A 0.5918 0.8306 0.8502 0.157 Uiso calc R 1 . .
H H29B 0.5313 0.7564 0.8997 0.157 Uiso calc R 1 . .
H H29C 0.5441 0.6907 0.8129 0.157 Uiso calc R 1 . .
C C210 1.0967(3) 0.7613(5) 1.2966(3) 0.0708(13) Uani d . 1 . .
H H21A 1.1056 0.7808 1.3612 0.085 Uiso calc R 1 . .
H H21B 1.1102 0.6671 1.2928 0.085 Uiso calc R 1 . .
C C211 1.1968(4) 0.9552(5) 1.3177(4) 0.0830(15) Uani d . 1 . .
C C212 1.2625(6) 1.0235(7) 1.2826(6) 0.128(2) Uani d . 1 . .
H H21C 1.2737 1.1132 1.3067 0.191 Uiso calc R 1 . .
H H21D 1.2324 1.0257 1.2146 0.191 Uiso calc R 1 . .
H H21E 1.3249 0.9769 1.3032 0.191 Uiso calc R 1 . .
C C213 0.9328(8) 0.6160(10) 1.3954(5) 0.115(3) Uani d . 1 . .
C C214 0.9212(7) 0.6644(11) 1.4834(5) 0.174(4) Uani d . 1 A .
H H21F 0.9701 0.6219 1.5381 0.261 Uiso calc R 1 . .
H H21G 0.8557 0.6426 1.4792 0.261 Uiso calc R 1 . .
H H21H 0.9304 0.7595 1.4888 0.261 Uiso calc R 1 . .
O O31 0.7418(11) 0.0601(14) 0.3640(9) 0.306(5) Uani d DU 1 . .
C C31 0.6827(15) 0.2535(13) 0.4405(8) 0.301(9) Uani d DU 1 . .
H H31A 0.6559 0.3386 0.4113 0.361 Uiso calc R 1 . .
H H31B 0.71 0.265 0.5087 0.361 Uiso calc R 1 . .
C C32 0.7705(12) 0.2047(18) 0.4071(10) 0.291(7) Uani d DU 1 . .
H H32A 0.7751 0.2654 0.3599 0.349 Uiso calc R 1 . .
H H32B 0.8343 0.203 0.4608 0.349 Uiso calc R 1 . .
C C33 0.6337(11) 0.0251(15) 0.3603(6) 0.235(5) Uani d DU 1 . .
H H33A 0.5878 0.0138 0.2947 0.282 Uiso calc R 1 . .
H H33B 0.637 -0.059 0.3927 0.282 Uiso calc R 1 . .
C C34 0.5917(12) 0.1382(19) 0.4080(8) 0.281(6) Uani d DU 1 . .
H H34A 0.5818 0.1036 0.4624 0.337 Uiso calc R 1 . .
H H34B 0.5293 0.1746 0.363 0.337 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 S1 S2 104.17(14) y
C5 O1 C1 112.2(3) ?
C6 O2 C3 119.4(4) ?
C8 O4 C2 118.8(4) ?
C11 O6 C10 117.9(5) ?
C13 O8 C4 117.6(3) ?
O1 C1 C2 108.7(3) ?
O1 C1 S1 107.5(3) y
C2 C1 S1 116.9(3) ?
O1 C1 H1 107.8 ?
C2 C1 H1 107.8 ?
S1 C1 H1 107.8 ?
O4 C2 C1 109.0(3) ?
O4 C2 C3 110.0(3) ?
C1 C2 C3 108.8(3) ?
O4 C2 H2 109.7 ?
C1 C2 H2 109.7 ?
C3 C2 H2 109.7 ?
O2 C3 C2 109.1(3) ?
O2 C3 C4 108.3(3) ?
C2 C3 C4 110.6(3) ?
O2 C3 H3 109.6 ?
C2 C3 H3 109.6 ?
C4 C3 H3 109.6 ?
O8 C4 C3 108.4(3) ?
O8 C4 C5 110.3(3) ?
C3 C4 C5 108.4(3) ?
O8 C4 H4 109.9 ?
C3 C4 H4 109.9 ?
C5 C4 H4 109.9 ?
O1 C5 C10 107.2(3) ?
O1 C5 C4 108.3(3) ?
C10 C5 C4 113.1(4) ?
O1 C5 H5 109.4 ?
C10 C5 H5 109.4 ?
C4 C5 H5 109.4 ?
O3 C6 O2 121.9(6) ?
O3 C6 C7 125.7(6) ?
O2 C6 C7 112.4(6) ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
O5 C8 O4 123.3(5) ?
O5 C8 C9 124.9(6) ?
O4 C8 C9 111.8(5) ?
C8 C9 H9A 109.5 ?
C8 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C8 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
O6 C10 C5 109.3(4) ?
O6 C10 H10A 109.8 ?
C5 C10 H10A 109.8 ?
O6 C10 H10B 109.8 ?
C5 C10 H10B 109.8 ?
H10A C10 H10B 108.3 ?
O7 C11 O6 122.0(6) ?
O7 C11 C12 126.3(6) ?
O6 C11 C12 111.6(6) ?
C11 C12 H12A 109.5 ?
C11 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C11 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O9 C13 O8 122.3(4) ?
O9 C13 C14 125.9(4) ?
O8 C13 C14 111.8(5) ?
C13 C14 H14A 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C13 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C21 S2 S1 104.10(15) ?
C21 O21 C25 111.7(3) ?
C26 O22 C23 120.0(4) ?
C28 O24 C22 118.2(4) ?
C211 O26 C210 118.4(4) ?
C213 O28 C24 118.9(5) ?
O21 C21 C22 108.8(3) ?
O21 C21 S2 108.9(2) ?
C22 C21 S2 108.6(3) ?
O21 C21 H21 110.2 ?
C22 C21 H21 110.2 ?
S2 C21 H21 110.2 ?
O24 C22 C21 108.6(3) ?
O24 C22 C23 108.9(3) ?
C21 C22 C23 110.7(4) ?
O24 C22 H22 109.5 ?
C21 C22 H22 109.5 ?
C23 C22 H22 109.5 ?
O22 C23 C22 105.8(3) ?
O22 C23 C24 110.7(4) ?
C22 C23 C24 111.6(3) ?
O22 C23 H23 109.6 ?
C22 C23 H23 109.6 ?
C24 C23 H23 109.6 ?
O28 C24 C25 107.8(3) ?
O28 C24 C23 108.8(3) ?
C25 C24 C23 112.4(3) ?
O28 C24 H24 109.3 ?
C25 C24 H24 109.3 ?
C23 C24 H24 109.3 ?
O21 C25 C210 106.7(3) ?
O21 C25 C24 108.2(3) ?
C210 C25 C24 111.5(4) ?
O21 C25 H25 110.1 ?
C210 C25 H25 110.1 ?
C24 C25 H25 110.1 ?
O23 C26 O22 123.2(5) ?
O23 C26 C27 125.0(4) ?
O22 C26 C27 111.8(4) ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
O25 C28 O24 123.3(5) ?
O25 C28 C29 126.1(6) ?
O24 C28 C29 110.6(5) ?
C28 C29 H29A 109.5 ?
C28 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C28 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
O26 C210 C25 111.0(4) ?
O26 C210 H21A 109.4 ?
C25 C210 H21A 109.4 ?
O26 C210 H21B 109.4 ?
C25 C210 H21B 109.4 ?
H21A C210 H21B 108 ?
O27 C211 O26 122.4(6) ?
O27 C211 C212 126.2(6) ?
O26 C211 C212 111.2(5) ?
C211 C212 H21C 109.5 ?
C211 C212 H21D 109.5 ?
H21C C212 H21D 109.5 ?
C211 C212 H21E 109.5 ?
H21C C212 H21E 109.5 ?
H21D C212 H21E 109.5 ?
O29B C213 O29A 43.8(10) ?
O29B C213 O28 121.9(11) ?
O29A C213 O28 118.7(18) ?
O29B C213 C214 123.7(11) ?
O29A C213 C214 125.3(12) ?
O28 C213 C214 109.4(8) ?
C213 C214 H21F 109.5 ?
C213 C214 H21G 109.5 ?
H21F C214 H21G 109.5 ?
C213 C214 H21H 109.5 ?
H21F C214 H21H 109.5 ?
H21G C214 H21H 109.5 ?
C32 O31 C33 108.0(14) ?
C32 C31 C34 109.3(9) ?
C32 C31 H31A 109.8 ?
C34 C31 H31A 109.8 ?
C32 C31 H31B 109.8 ?
C34 C31 H31B 109.8 ?
H31A C31 H31B 108.3 ?
O31 C32 C31 107.2(12) ?
O31 C32 H32A 110.3 ?
C31 C32 H32A 110.3 ?
O31 C32 H32B 110.3 ?
C31 C32 H32B 110.3 ?
H32A C32 H32B 108.5 ?
C34 C33 O31 112.7(12) ?
C34 C33 H33A 109.1 ?
O31 C33 H33A 109 ?
C34 C33 H33B 109.1 ?
O31 C33 H33B 109 ?
H33A C33 H33B 107.8 ?
C33 C34 C31 102.6(10) ?
C33 C34 H34A 111.2 ?
C31 C34 H34A 111.3 ?
C33 C34 H34B 111.2 ?
C31 C34 H34B 111.3 ?
H34A C34 H34B 109.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.810(4) y
S1 S2 2.0313(16) y
O1 C5 1.425(5) ?
O1 C1 1.432(4) ?
O2 C6 1.338(7) ?
O2 C3 1.445(5) ?
O3 C6 1.178(7) ?
O4 C8 1.337(6) ?
O4 C2 1.410(5) ?
O5 C8 1.187(6) ?
O6 C11 1.335(6) ?
O6 C10 1.440(6) ?
O7 C11 1.207(7) ?
O8 C13 1.361(5) ?
O8 C4 1.428(5) ?
O9 C13 1.191(6) ?
C1 C2 1.510(6) ?
C1 H1 0.98 ?
C2 C3 1.511(6) ?
C2 H2 0.98 ?
C3 C4 1.517(6) ?
C3 H3 0.98 ?
C4 C5 1.520(6) ?
C4 H4 0.98 ?
C5 C10 1.495(6) ?
C5 H5 0.98 ?
C6 C7 1.463(8) ?
C7 H7A 0.96 ?
C7 H7B 0.96 ?
C7 H7C 0.96 ?
C8 C9 1.484(8) ?
C9 H9A 0.96 ?
C9 H9B 0.96 ?
C9 H9C 0.96 ?
C10 H10A 0.97 ?
C10 H10B 0.97 ?
C11 C12 1.486(9) ?
C12 H12A 0.96 ?
C12 H12B 0.96 ?
C12 H12C 0.96 ?
C13 C14 1.475(7) ?
C14 H14A 0.96 ?
C14 H14B 0.96 ?
C14 H14C 0.96 ?
S2 C21 1.823(4) y
O21 C21 1.424(4) ?
O21 C25 1.434(4) ?
O22 C26 1.337(5) ?
O22 C23 1.437(5) ?
O23 C26 1.196(6) ?
O24 C28 1.326(6) ?
O24 C22 1.429(5) ?
O25 C28 1.182(7) ?
O26 C211 1.339(6) ?
O26 C210 1.427(5) ?
O27 C211 1.183(6) ?
O28 C213 1.349(8) ?
O28 C24 1.427(5) ?
O29A C213 1.27(3) ?
O29B C213 1.156(17) ?
C21 C22 1.509(6) ?
C21 H21 0.98 ?
C22 C23 1.509(6) ?
C22 H22 0.98 ?
C23 C24 1.510(6) ?
C23 H23 0.98 ?
C24 C25 1.503(6) ?
C24 H24 0.98 ?
C25 C210 1.497(6) ?
C25 H25 0.98 ?
C26 C27 1.466(7) ?
C27 H27A 0.96 ?
C27 H27B 0.96 ?
C27 H27C 0.96 ?
C28 C29 1.481(7) ?
C29 H29A 0.96 ?
C29 H29B 0.96 ?
C29 H29C 0.96 ?
C210 H21A 0.97 ?
C210 H21B 0.97 ?
C211 C212 1.450(9) ?
C212 H21C 0.96 ?
C212 H21D 0.96 ?
C212 H21E 0.96 ?
C213 C214 1.513(9) ?
C214 H21F 0.96 ?
C214 H21G 0.96 ?
C214 H21H 0.96 ?
O31 C32 1.578(16) ?
O31 C33 1.601(14) ?
C31 C32 1.640(17) ?
C31 C34 1.68(2) ?
C31 H31A 0.97 ?
C31 H31B 0.97 ?
C32 H32A 0.97 ?
C32 H32B 0.97 ?
C33 C34 1.601(15) ?
C33 H33A 0.97 ?
C33 H33B 0.97 ?
C34 H34A 0.97 ?
C34 H34B 0.97 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C5 O1 C1 C2 -64.8(4) ?
C5 O1 C1 S1 167.8(3) ?
S2 S1 C1 O1 74.3(3) ?
S2 S1 C1 C2 -48.2(3) ?
C8 O4 C2 C1 137.4(4) ?
C8 O4 C2 C3 -103.4(4) ?
O1 C1 C2 O4 178.3(3) ?
S1 C1 C2 O4 -59.9(4) ?
O1 C1 C2 C3 58.3(4) ?
S1 C1 C2 C3 -179.9(3) ?
C6 O2 C3 C2 -118.1(4) ?
C6 O2 C3 C4 121.5(4) ?
O4 C2 C3 O2 65.7(4) ?
C1 C2 C3 O2 -175.0(3) ?
O4 C2 C3 C4 -175.3(3) ?
C1 C2 C3 C4 -56.0(4) ?
C13 O8 C4 C3 142.4(4) ?
C13 O8 C4 C5 -99.0(4) ?
O2 C3 C4 O8 -64.5(4) ?
C2 C3 C4 O8 175.9(3) ?
O2 C3 C4 C5 175.6(3) ?
C2 C3 C4 C5 56.1(4) ?
C1 O1 C5 C10 -172.6(4) ?
C1 O1 C5 C4 65.0(4) ?
O8 C4 C5 O1 -177.4(3) ?
C3 C4 C5 O1 -58.8(4) ?
O8 C4 C5 C10 63.9(5) ?
C3 C4 C5 C10 -177.6(4) ?
C3 O2 C6 O3 -2.4(8) ?
C3 O2 C6 C7 176.9(4) ?
C2 O4 C8 O5 2.4(7) ?
C2 O4 C8 C9 -178.6(4) ?
C11 O6 C10 C5 -102.8(5) ?
O1 C5 C10 O6 60.9(5) ?
C4 C5 C10 O6 -179.8(4) ?
C10 O6 C11 O7 -3.9(7) ?
C10 O6 C11 C12 174.3(4) ?
C4 O8 C13 O9 -6.1(7) ?
C4 O8 C13 C14 172.9(4) ?
C1 S1 S2 C21 -80.25(19) y
C25 O21 C21 C22 -66.6(4) ?
C25 O21 C21 S2 175.1(3) ?
S1 S2 C21 O21 -85.4(3) ?
S1 S2 C21 C22 156.3(2) ?
C28 O24 C22 C21 116.5(4) ?
C28 O24 C22 C23 -122.8(4) ?
O21 C21 C22 O24 176.3(3) ?
S2 C21 C22 O24 -65.2(3) ?
O21 C21 C22 C23 56.8(4) ?
S2 C21 C22 C23 175.2(3) ?
C26 O22 C23 C22 -138.6(4) ?
C26 O22 C23 C24 100.4(4) ?
O24 C22 C23 O22 71.7(4) ?
C21 C22 C23 O22 -169.0(3) ?
O24 C22 C23 C24 -167.9(4) ?
C21 C22 C23 C24 -48.5(5) ?
C213 O28 C24 C25 -128.2(6) ?
C213 O28 C24 C23 109.8(6) ?
O22 C23 C24 O28 -75.1(4) ?
C22 C23 C24 O28 167.4(4) ?
O22 C23 C24 C25 165.7(3) ?
C22 C23 C24 C25 48.1(5) ?
C21 O21 C25 C210 -175.0(4) ?
C21 O21 C25 C24 64.9(4) ?
O28 C24 C25 O21 -174.4(3) ?
C23 C24 C25 O21 -54.6(4) ?
O28 C24 C25 C210 68.6(4) ?
C23 C24 C25 C210 -171.6(4) ?
C23 O22 C26 O23 -3.7(8) ?
C23 O22 C26 C27 177.8(4) ?
C22 O24 C28 O25 5.0(7) ?
C22 O24 C28 C29 -173.7(4) ?
C211 O26 C210 C25 93.8(5) ?
O21 C25 C210 O26 52.3(5) ?
C24 C25 C210 O26 170.2(4) ?
C210 O26 C211 O27 -1.1(8) ?
C210 O26 C211 C212 -177.6(5) ?
C24 O28 C213 O29B -20(3) ?
C24 O28 C213 O29A 31(3) ?
C24 O28 C213 C214 -176.2(6) ?
C33 O31 C32 C31 5.7(13) ?
C34 C31 C32 O31 -4.8(14) ?
C32 O31 C33 C34 -4.8(13) ?
O31 C33 C34 C31 1.7(12) ?
C32 C31 C34 C33 1.9(12) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139075734
