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#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/35/1543592.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_1543592
loop_
_publ_author_name
'Juan Shi'
'Yan-Chang Wang'
'Qiu-Ya Wang'
'Zun-Ting Zhang'
_publ_section_title
;
 Non-covalent interactions promoting assembly of
 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum,
 nickel, magnesium, cadmium)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              259
_journal_page_last               264
_journal_paper_doi               10.1016/j.ica.2013.09.012
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         '2(C17 H12 Br O9 S), Cd H12 O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Cd O26 S2'
_chemical_formula_weight         1201.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.209(2)
_cell_angle_beta                 104.168(1)
_cell_angle_gamma                104.003(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3303(8)
_cell_length_b                   8.8013(8)
_cell_length_c                   15.6701(14)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.42
_cell_volume                     1063.60(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5413
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0058(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+2.0879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                3075
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-1.cif
_cod_data_source_block           xb1707
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.012' was
changed to '10.1016/j.ica.2013.09.012'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 1.0000 0.03185(15) Uani 1 2 d S . .
O3 O -0.2690(5) -0.0853(5) 0.9030(3) 0.0602(12) Uani 1 1 d D . .
H3C H -0.341(5) -0.169(4) 0.900(4) 0.052(18) Uiso 1 1 d D . .
H3D H -0.279(9) -0.042(7) 0.859(3) 0.08(2) Uiso 1 1 d D . .
O1 O 0.0016(6) 0.2456(4) 0.9681(3) 0.0500(10) Uani 1 1 d D . .
O2 O 0.1397(5) -0.0541(5) 0.8969(2) 0.0401(8) Uani 1 1 d D . .
H1C H 0.066(7) 0.296(7) 0.943(4) 0.07(2) Uiso 1 1 d D . .
H2C H 0.224(6) 0.012(7) 0.893(5) 0.09(3) Uiso 1 1 d D . .
H1D H -0.059(7) 0.294(7) 0.986(4) 0.07(2) Uiso 1 1 d D . .
H2D H 0.167(10) -0.135(6) 0.909(5) 0.10(3) Uiso 1 1 d D . .
Br1 Br 0.12447(7) 1.00650(7) 0.28168(3) 0.04641(18) Uani 1 1 d . . .
S1 S 0.30953(13) 0.59458(12) 0.89536(7) 0.0238(2) Uani 1 1 d . . .
O6 O 0.6446(4) 0.7253(4) 0.4990(2) 0.0388(8) Uani 1 1 d . . .
H6 H 0.6116 0.6931 0.5407 0.058 Uiso 1 1 calc R . .
O5 O 0.6977(4) 0.8380(4) 0.3450(2) 0.0368(8) Uani 1 1 d D . .
O4 O 0.4523(4) 0.9554(4) 0.2472(2) 0.0369(8) Uani 1 1 d . . .
H4 H 0.5383 0.9362 0.2375 0.055 Uiso 1 1 calc R . .
O8 O 0.1220(4) 0.8808(4) 0.4518(2) 0.0347(8) Uani 1 1 d . . .
O7 O 0.4463(4) 0.6661(4) 0.6000(2) 0.0409(8) Uani 1 1 d . . .
O11 O 0.4810(4) 0.6422(4) 0.8848(2) 0.0334(7) Uani 1 1 d . . .
O12 O 0.2839(4) 0.7058(4) 0.9643(2) 0.0344(7) Uani 1 1 d . . .
O10 O 0.2622(4) 0.4314(4) 0.9094(2) 0.0336(7) Uani 1 1 d . . .
O9 O -0.0654(4) 0.5045(4) 0.8507(2) 0.0365(8) Uani 1 1 d . . .
C3 C 0.5499(6) 0.8376(5) 0.3730(3) 0.0273(10) Uani 1 1 d . . .
C2 C 0.4300(6) 0.9045(5) 0.3225(3) 0.0276(10) Uani 1 1 d . . .
C1 C 0.2864(6) 0.9192(5) 0.3496(3) 0.0283(10) Uani 1 1 d . . .
C6 C 0.2636(5) 0.8632(5) 0.4266(3) 0.0255(9) Uani 1 1 d . . .
C5 C 0.3783(6) 0.7933(5) 0.4769(3) 0.0263(9) Uani 1 1 d . . .
C4 C 0.5264(6) 0.7852(5) 0.4500(3) 0.0267(9) Uani 1 1 d . . .
C16 C 0.7197(6) 0.6923(6) 0.3216(3) 0.0435(13) Uani 1 1 d D . .
H16C H 0.6200 0.6285 0.2753 0.065 Uiso 1 1 calc R . .
H16B H 0.7347 0.6409 0.3728 0.065 Uiso 1 1 calc R . .
H16A H 0.8198 0.7048 0.3001 0.065 Uiso 1 1 calc R . .
C9 C 0.3441(5) 0.7284(5) 0.5543(3) 0.0260(9) Uani 1 1 d . . .
C8 C 0.1841(6) 0.7392(5) 0.5726(3) 0.0278(10) Uani 1 1 d . . .
C7 C 0.0886(6) 0.8187(5) 0.5226(3) 0.0317(10) Uani 1 1 d . . .
H7 H -0.0085 0.8318 0.5383 0.038 Uiso 1 1 calc R . .
C10 C 0.1218(6) 0.6670(5) 0.6444(3) 0.0256(9) Uani 1 1 d . . .
C15 C -0.0539(6) 0.6012(5) 0.6298(3) 0.0311(10) Uani 1 1 d . . .
H15 H -0.1283 0.5945 0.5737 0.037 Uiso 1 1 calc R . .
C14 C -0.1214(6) 0.5453(5) 0.6968(3) 0.0313(10) Uani 1 1 d . . .
H14 H -0.2400 0.5048 0.6859 0.038 Uiso 1 1 calc R . .
C13 C -0.0117(6) 0.5500(5) 0.7800(3) 0.0267(9) Uani 1 1 d . . .
C12 C 0.1662(5) 0.6041(5) 0.7929(3) 0.0232(9) Uani 1 1 d . . .
C11 C 0.2328(5) 0.6649(5) 0.7269(3) 0.0252(9) Uani 1 1 d . . .
H11 H 0.3513 0.7044 0.7375 0.030 Uiso 1 1 calc R . .
C17 C -0.2449(6) 0.4721(7) 0.8439(4) 0.0467(13) Uani 1 1 d . . .
H17C H -0.3072 0.3771 0.8007 0.070 Uiso 1 1 calc R . .
H17B H -0.2855 0.5598 0.8253 0.070 Uiso 1 1 calc R . .
H17A H -0.2628 0.4576 0.9011 0.070 Uiso 1 1 calc R . .
O13 O 0.4100(5) 0.1823(4) 0.8803(2) 0.0400(8) Uani 1 1 d D . .
H13C H 0.493(5) 0.199(6) 0.924(2) 0.056(19) Uiso 1 1 d D . .
H13D H 0.367(7) 0.256(5) 0.883(4) 0.07(2) Uiso 1 1 d D . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O1 180.000(1) 2_557 .
O1 Cd1 O3 93.64(16) 2_557 .
O1 Cd1 O3 86.36(16) . .
O1 Cd1 O3 86.36(16) 2_557 2_557
O1 Cd1 O3 93.64(16) . 2_557
O3 Cd1 O3 180.000(1) . 2_557
O1 Cd1 O2 86.55(13) 2_557 .
O1 Cd1 O2 93.45(13) . .
O3 Cd1 O2 95.56(16) . .
O3 Cd1 O2 84.44(16) 2_557 .
O1 Cd1 O2 93.45(13) 2_557 2_557
O1 Cd1 O2 86.55(13) . 2_557
O3 Cd1 O2 84.44(16) . 2_557
O3 Cd1 O2 95.56(16) 2_557 2_557
O2 Cd1 O2 180.000(2) . 2_557
Cd1 O3 H3C 126(4) . .
Cd1 O3 H3D 113(5) . .
H3C O3 H3D 118(7) . .
Cd1 O1 H1C 125(5) . .
Cd1 O1 H1D 120(5) . .
H1C O1 H1D 115(6) . .
Cd1 O2 H2C 121(5) . .
Cd1 O2 H2D 104(6) . .
H2C O2 H2D 109(7) . .
O11 S1 O10 112.28(19) . .
O11 S1 O12 112.4(2) . .
O10 S1 O12 112.19(19) . .
O11 S1 C12 106.45(19) . .
O10 S1 C12 107.0(2) . .
O12 S1 C12 106.00(18) . .
C4 O6 H6 109.5 . .
C16 O5 C3 115.8(4) . .
C2 O4 H4 109.5 . .
C7 O8 C6 118.7(3) . .
C13 O9 C17 118.1(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 O5 122.6(4) . .
C2 C3 O5 117.0(4) . .
O4 C2 C1 119.1(4) . .
O4 C2 C3 120.4(4) . .
C1 C2 C3 120.5(4) . .
C6 C1 C2 118.3(4) . .
C6 C1 Br1 120.9(3) . .
C2 C1 Br1 120.7(3) . .
O8 C6 C5 120.9(4) . .
O8 C6 C1 116.8(4) . .
C5 C6 C1 122.4(4) . .
C6 C5 C4 118.3(4) . .
C6 C5 C9 120.4(4) . .
C4 C5 C9 121.3(4) . .
O6 C4 C3 119.6(4) . .
O6 C4 C5 120.2(4) . .
C3 C4 C5 120.2(4) . .
O5 C16 H16C 109.5 . .
O5 C16 H16B 109.5 . .
H16C C16 H16B 109.5 . .
O5 C16 H16A 109.5 . .
H16C C16 H16A 109.5 . .
H16B C16 H16A 109.5 . .
O7 C9 C8 123.4(4) . .
O7 C9 C5 120.9(4) . .
C8 C9 C5 115.7(4) . .
C7 C8 C9 118.5(4) . .
C7 C8 C10 118.7(4) . .
C9 C8 C10 122.8(4) . .
O8 C7 C8 125.5(4) . .
O8 C7 H7 117.2 . .
C8 C7 H7 117.2 . .
C15 C10 C11 118.3(4) . .
C15 C10 C8 119.0(4) . .
C11 C10 C8 122.8(4) . .
C14 C15 C10 121.7(4) . .
C14 C15 H15 119.1 . .
C10 C15 H15 119.1 . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
O9 C13 C14 124.2(4) . .
O9 C13 C12 117.1(4) . .
C14 C13 C12 118.7(4) . .
C11 C12 C13 121.1(4) . .
C11 C12 S1 119.3(3) . .
C13 C12 S1 119.6(3) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
O9 C17 H17C 109.5 . .
O9 C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
O9 C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
H17B C17 H17A 109.5 . .
H13C O13 H13D 109(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.269(4) 2_557
Cd1 O1 2.269(4) .
Cd1 O3 2.273(4) .
Cd1 O3 2.273(4) 2_557
Cd1 O2 2.284(3) .
Cd1 O2 2.284(3) 2_557
O3 H3C 0.82(4) .
O3 H3D 0.82(5) .
O1 H1C 0.82(6) .
O1 H1D 0.82(6) .
O2 H2C 0.82(6) .
O2 H2D 0.83(6) .
Br1 C1 1.876(4) .
S1 O11 1.444(3) .
S1 O10 1.451(3) .
S1 O12 1.468(3) .
S1 C12 1.775(4) .
O6 C4 1.344(5) .
O6 H6 0.8200 .
O5 C16 1.363(5) .
O5 C3 1.404(5) .
O4 C2 1.345(5) .
O4 H4 0.8200 .
O8 C7 1.347(5) .
O8 C6 1.369(5) .
O7 C9 1.245(5) .
O9 C13 1.356(5) .
O9 C17 1.427(5) .
C3 C4 1.378(6) .
C3 C2 1.403(6) .
C2 C1 1.392(6) .
C1 C6 1.390(6) .
C6 C5 1.390(6) .
C5 C4 1.412(6) .
C5 C9 1.457(6) .
C16 H16C 0.9600 .
C16 H16B 0.9600 .
C16 H16A 0.9600 .
C9 C8 1.452(6) .
C8 C7 1.349(6) .
C8 C10 1.490(6) .
C7 H7 0.9300 .
C10 C15 1.388(6) .
C10 C11 1.398(6) .
C15 C14 1.388(6) .
C15 H15 0.9300 .
C14 C13 1.388(6) .
C14 H14 0.9300 .
C13 C12 1.398(6) .
C12 C11 1.386(6) .
C11 H11 0.9300 .
C17 H17C 0.9600 .
C17 H17B 0.9600 .
C17 H17A 0.9600 .
O13 H13C 0.82(4) .
O13 H13D 0.82(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1C O10 0.82(6) 2.00(6) 2.795(5) 166(7) .
O1 H1D O12 0.81(6) 2.20(3) 2.931(5) 150(6) 2_567
O2 H2C O13 0.82(6) 1.94(6) 2.758(5) 174(8) .
O2 H2D O12 0.83(6) 2.04(7) 2.849(5) 165(8) 1_545
O3 H3C O11 0.82(4) 1.89(4) 2.705(5) 175(6) 1_445
O3 H3D O4 0.82(5) 2.25(4) 2.974(5) 148(7) 2_566
O3 H3D Br1 0.82(5) 2.83(5) 3.470(4) 137(6) 2_566
O4 H4 O13 0.82 2.21 2.837(5) 133.9 2_666
O6 H6 O7 0.82 1.83 2.559(4) 148.1 .
O13 H13C O12 0.82(4) 2.14(4) 2.938(5) 168(5) 2_667
O13 H13D O10 0.82(5) 2.00(5) 2.810(5) 171(6) .
C15 H15 O6 0.93 2.56 3.315(5) 139.0 1_455
C17 H17B O11 0.96 2.57 3.167(6) 120.5 1_455
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 O5 C3 C4 65.5(6) . . . .
C16 O5 C3 C2 -119.1(4) . . . .
C4 C3 C2 O4 -179.8(4) . . . .
O5 C3 C2 O4 4.7(6) . . . .
C4 C3 C2 C1 0.2(7) . . . .
O5 C3 C2 C1 -175.3(4) . . . .
O4 C2 C1 C6 178.8(4) . . . .
C3 C2 C1 C6 -1.2(7) . . . .
O4 C2 C1 Br1 0.7(6) . . . .
C3 C2 C1 Br1 -179.3(3) . . . .
C7 O8 C6 C5 -4.8(6) . . . .
C7 O8 C6 C1 175.6(4) . . . .
C2 C1 C6 O8 179.4(4) . . . .
Br1 C1 C6 O8 -2.5(6) . . . .
C2 C1 C6 C5 -0.2(7) . . . .
Br1 C1 C6 C5 177.9(3) . . . .
O8 C6 C5 C4 -177.1(4) . . . .
C1 C6 C5 C4 2.5(7) . . . .
O8 C6 C5 C9 3.8(6) . . . .
C1 C6 C5 C9 -176.6(4) . . . .
C2 C3 C4 O6 -178.2(4) . . . .
O5 C3 C4 O6 -2.9(7) . . . .
C2 C3 C4 C5 2.2(7) . . . .
O5 C3 C4 C5 177.5(4) . . . .
C6 C5 C4 O6 176.9(4) . . . .
C9 C5 C4 O6 -4.1(6) . . . .
C6 C5 C4 C3 -3.5(6) . . . .
C9 C5 C4 C3 175.5(4) . . . .
C6 C5 C9 O7 -179.7(4) . . . .
C4 C5 C9 O7 1.2(7) . . . .
C6 C5 C9 C8 1.3(6) . . . .
C4 C5 C9 C8 -177.7(4) . . . .
O7 C9 C8 C7 175.5(4) . . . .
C5 C9 C8 C7 -5.5(6) . . . .
O7 C9 C8 C10 -4.1(7) . . . .
C5 C9 C8 C10 174.8(4) . . . .
C6 O8 C7 C8 0.2(7) . . . .
C9 C8 C7 O8 5.0(7) . . . .
C10 C8 C7 O8 -175.3(4) . . . .
C7 C8 C10 C15 36.5(6) . . . .
C9 C8 C10 C15 -143.8(4) . . . .
C7 C8 C10 C11 -142.4(5) . . . .
C9 C8 C10 C11 37.3(6) . . . .
C11 C10 C15 C14 4.9(7) . . . .
C8 C10 C15 C14 -174.0(4) . . . .
C10 C15 C14 C13 -2.0(7) . . . .
C17 O9 C13 C14 -9.7(7) . . . .
C17 O9 C13 C12 170.6(4) . . . .
C15 C14 C13 O9 177.1(4) . . . .
C15 C14 C13 C12 -3.2(7) . . . .
O9 C13 C12 C11 -174.8(4) . . . .
C14 C13 C12 C11 5.5(6) . . . .
O9 C13 C12 S1 5.3(5) . . . .
C14 C13 C12 S1 -174.4(3) . . . .
O11 S1 C12 C11 -5.9(4) . . . .
O10 S1 C12 C11 -126.1(3) . . . .
O12 S1 C12 C11 114.0(4) . . . .
O11 S1 C12 C13 174.1(3) . . . .
O10 S1 C12 C13 53.8(4) . . . .
O12 S1 C12 C13 -66.1(4) . . . .
C13 C12 C11 C10 -2.6(6) . . . .
S1 C12 C11 C10 177.3(3) . . . .
C15 C10 C11 C12 -2.6(6) . . . .
C8 C10 C11 C12 176.3(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302652
