#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/35/1543593.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_1543593
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), Co H12 O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Co O26 S2'
_chemical_formula_weight         1147.53
_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                95.879(2)
_cell_angle_beta                 104.034(1)
_cell_angle_gamma                104.262(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2655(8)
_cell_length_b                   8.6640(9)
_cell_length_c                   15.7231(15)
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.36
_cell_volume                     1042.83(18)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5340
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             581
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0418
_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)+(0.0363P)²+1.1201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2811
_reflns_number_total             3722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-2.cif
_cod_data_source_block           xb1497
_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               1543593
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
Br1 Br 0.12021(6) 1.00675(7) 0.28179(3) 0.04444(19) Uani 1 1 d . . .
S1 S 0.31584(13) 0.60469(13) 0.89837(6) 0.0248(3) Uani 1 1 d . . .
O4 O 0.4485(4) 0.9559(4) 0.24611(19) 0.0364(8) Uani 1 1 d . . .
H4 H 0.5258 0.9250 0.2318 0.055 Uiso 1 1 calc R . .
O5 O 0.6974(4) 0.8377(4) 0.34350(19) 0.0359(7) Uani 1 1 d . . .
O6 O 0.6468(4) 0.7246(4) 0.4986(2) 0.0369(8) Uani 1 1 d . . .
H6 H 0.6135 0.6911 0.5401 0.055 Uiso 1 1 calc R . .
O7 O 0.4497(4) 0.6678(4) 0.60152(19) 0.0367(8) Uani 1 1 d . . .
O8 O 0.1189(4) 0.8801(4) 0.45155(18) 0.0324(7) Uani 1 1 d . . .
O9 O -0.0603(4) 0.5085(4) 0.85556(18) 0.0373(8) Uani 1 1 d . . .
O10 O 0.2725(4) 0.4384(3) 0.91279(19) 0.0330(7) Uani 1 1 d . . .
O11 O 0.4882(4) 0.6577(4) 0.88735(19) 0.0362(7) Uani 1 1 d . . .
O12 O 0.2873(4) 0.7152(4) 0.96643(18) 0.0337(7) Uani 1 1 d . . .
O13 O 0.4043(4) 0.1777(4) 0.8789(2) 0.0393(8) Uiso 1 1 d D . .
H13C H 0.491(4) 0.198(6) 0.921(2) 0.059 Uiso 1 1 d D . .
H13D H 0.377(6) 0.262(3) 0.883(3) 0.059 Uiso 1 1 d D . .
C1 C 0.2834(5) 0.9183(5) 0.3492(3) 0.0274(10) Uani 1 1 d . . .
C2 C 0.4276(5) 0.9036(5) 0.3222(3) 0.0271(9) Uani 1 1 d . . .
C3 C 0.5490(5) 0.8375(5) 0.3723(3) 0.0265(9) Uani 1 1 d . . .
C4 C 0.5267(5) 0.7835(5) 0.4495(3) 0.0261(9) Uani 1 1 d . . .
C5 C 0.3780(5) 0.7922(5) 0.4770(3) 0.0230(9) Uani 1 1 d . . .
C6 C 0.2618(5) 0.8622(5) 0.4264(3) 0.0260(9) Uani 1 1 d . . .
C7 C 0.0877(6) 0.8174(5) 0.5231(3) 0.0316(10) Uani 1 1 d . . .
H7 H -0.0110 0.8289 0.5385 0.038 Uiso 1 1 calc R . .
C8 C 0.1859(5) 0.7396(5) 0.5745(3) 0.0270(9) Uani 1 1 d . . .
C9 C 0.3460(5) 0.7292(5) 0.5551(3) 0.0273(10) Uani 1 1 d . . .
C10 C 0.1227(5) 0.6684(5) 0.6464(3) 0.0266(9) Uani 1 1 d . . .
C11 C 0.2355(5) 0.6708(5) 0.7290(3) 0.0254(9) Uani 1 1 d . . .
H11 H 0.3547 0.7130 0.7391 0.030 Uiso 1 1 calc R . .
C12 C 0.1699(5) 0.6102(5) 0.7959(3) 0.0220(9) Uani 1 1 d . . .
C13 C -0.0092(5) 0.5518(5) 0.7836(3) 0.0252(9) Uani 1 1 d . . .
C14 C -0.1190(5) 0.5439(5) 0.7007(3) 0.0320(10) Uani 1 1 d . . .
H14 H -0.2383 0.5018 0.6904 0.038 Uiso 1 1 calc R . .
C15 C -0.0536(6) 0.5980(5) 0.6329(3) 0.0306(10) Uani 1 1 d . . .
H15 H -0.1295 0.5869 0.5769 0.037 Uiso 1 1 calc R . .
C16 C 0.7183(6) 0.6886(6) 0.3202(3) 0.0416(12) Uani 1 1 d . . .
H16A H 0.7303 0.6352 0.3710 0.062 Uiso 1 1 calc R . .
H16B H 0.8205 0.7011 0.2998 0.062 Uiso 1 1 calc R . .
H16C H 0.6186 0.6252 0.2735 0.062 Uiso 1 1 calc R . .
C17 C -0.2427(6) 0.4682(7) 0.8476(3) 0.0468(13) Uani 1 1 d . . .
H17A H -0.2880 0.5538 0.8270 0.070 Uiso 1 1 calc R . .
H17B H -0.2614 0.4543 0.9045 0.070 Uiso 1 1 calc R . .
H17C H -0.3009 0.3696 0.8058 0.070 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.0000 1.0000 0.0261(2) Uani 1 2 d S . .
O1 O 0.0111(5) 0.2336(4) 0.9694(2) 0.0429(8) Uani 1 1 d D . .
H1C H 0.092(5) 0.284(6) 0.952(4) 0.064 Uiso 1 1 d D . .
H1D H -0.054(6) 0.274(6) 0.990(3) 0.064 Uiso 1 1 d D . .
O2 O 0.1282(4) -0.0490(4) 0.9058(2) 0.0378(8) Uani 1 1 d D . .
H2C H 0.195(5) 0.029(4) 0.895(3) 0.057 Uiso 1 1 d D . .
H2D H 0.170(6) -0.122(4) 0.920(3) 0.057 Uiso 1 1 d D . .
O3 O -0.2401(4) -0.0781(5) 0.9074(2) 0.0483(9) Uani 1 1 d D . .
H3C H -0.326(5) -0.151(5) 0.906(4) 0.072 Uiso 1 1 d D . .
H3D H -0.259(7) -0.044(7) 0.860(2) 0.072 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'
Co Co 0.3494 0.9721 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O11 S1 O10 112.27(17) . .
O11 S1 O12 112.38(19) . .
O10 S1 O12 112.42(17) . .
O11 S1 C12 106.18(18) . .
O10 S1 C12 106.65(18) . .
O12 S1 C12 106.37(17) . .
C2 O4 H4 109.5 . .
C16 O5 C3 115.7(3) . .
C4 O6 H6 109.5 . .
C7 O8 C6 118.0(3) . .
C13 O9 C17 117.2(3) . .
H13C O13 H13D 102(5) . .
C6 C1 C2 118.0(4) . .
C6 C1 Br1 121.1(3) . .
C2 C1 Br1 120.9(3) . .
O4 C2 C1 118.4(4) . .
O4 C2 C3 120.7(4) . .
C1 C2 C3 120.9(4) . .
C4 C3 C2 120.5(4) . .
C4 C3 O5 122.3(4) . .
C2 C3 O5 117.1(4) . .
O6 C4 C3 120.0(4) . .
O6 C4 C5 120.2(4) . .
C3 C4 C5 119.8(4) . .
C6 C5 C4 118.1(4) . .
C6 C5 C9 120.7(4) . .
C4 C5 C9 121.3(4) . .
O8 C6 C1 116.4(3) . .
O8 C6 C5 120.9(4) . .
C1 C6 C5 122.7(4) . .
O8 C7 C8 126.4(4) . .
O8 C7 H7 116.8 . .
C8 C7 H7 116.8 . .
C7 C8 C9 117.7(4) . .
C7 C8 C10 118.3(4) . .
C9 C8 C10 124.0(4) . .
O7 C9 C8 122.5(4) . .
O7 C9 C5 121.3(4) . .
C8 C9 C5 116.1(3) . .
C15 C10 C11 118.0(4) . .
C15 C10 C8 119.9(4) . .
C11 C10 C8 122.1(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 121.1(4) . .
C11 C12 S1 119.5(3) . .
C13 C12 S1 119.4(3) . .
O9 C13 C14 125.4(4) . .
O9 C13 C12 116.5(3) . .
C14 C13 C12 118.1(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 121.6(4) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
O5 C16 H16A 109.5 . .
O5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O9 C17 H17A 109.5 . .
O9 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O9 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 Co1 O3 180.00(14) 2_557 .
O3 Co1 O2 92.59(14) 2_557 2_557
O3 Co1 O2 87.41(14) . 2_557
O3 Co1 O2 87.41(14) 2_557 .
O3 Co1 O2 92.59(14) . .
O2 Co1 O2 180.000(1) 2_557 .
O3 Co1 O1 87.07(15) 2_557 2_557
O3 Co1 O1 92.93(15) . 2_557
O2 Co1 O1 91.63(12) 2_557 2_557
O2 Co1 O1 88.37(12) . 2_557
O3 Co1 O1 92.93(15) 2_557 .
O3 Co1 O1 87.07(15) . .
O2 Co1 O1 88.37(12) 2_557 .
O2 Co1 O1 91.63(12) . .
O1 Co1 O1 180.000(1) 2_557 .
Co1 O1 H1C 121(4) . .
Co1 O1 H1D 111(4) . .
H1C O1 H1D 125(6) . .
Co1 O2 H2C 117(4) . .
Co1 O2 H2D 106(4) . .
H2C O2 H2D 116(5) . .
Co1 O3 H3C 130(4) . .
Co1 O3 H3D 122(4) . .
H3C O3 H3D 108(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.874(4) .
S1 O11 1.443(3) .
S1 O10 1.452(3) .
S1 O12 1.464(3) .
S1 C12 1.776(4) .
O4 C2 1.356(5) .
O4 H4 0.8200 .
O5 C16 1.369(5) .
O5 C3 1.407(5) .
O6 C4 1.342(5) .
O6 H6 0.8200 .
O7 C9 1.246(5) .
O8 C7 1.350(5) .
O8 C6 1.371(4) .
O9 C13 1.356(5) .
O9 C17 1.432(5) .
O13 H13C 0.82(3) .
O13 H13D 0.82(3) .
C1 C6 1.387(6) .
C1 C2 1.388(5) .
C2 C3 1.396(6) .
C3 C4 1.381(6) .
C4 C5 1.414(5) .
C5 C6 1.392(5) .
C5 C9 1.449(5) .
C7 C8 1.353(6) .
C7 H7 0.9300 .
C8 C9 1.450(6) .
C8 C10 1.483(6) .
C10 C15 1.388(6) .
C10 C11 1.397(5) .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.399(5) .
C13 C14 1.381(6) .
C14 C15 1.379(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
Co1 O3 2.062(3) 2_557
Co1 O3 2.062(3) .
Co1 O2 2.086(3) 2_557
Co1 O2 2.086(3) .
Co1 O1 2.113(3) 2_557
Co1 O1 2.113(3) .
O1 H1C 0.83(5) .
O1 H1D 0.82(5) .
O2 H2C 0.82(4) .
O2 H2D 0.82(4) .
O3 H3C 0.82(4) .
O3 H3D 0.82(4) .
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 0.83(5) 2.01(5) 2.824(4) 170(5) .
O1 H1D O12 0.82(5) 2.22(5) 2.992(4) 158(5) 2_567
O2 H2C O13 0.82(4) 1.97(4) 2.770(5) 163(5) .
O2 H2D O12 0.82(4) 2.00(4) 2.815(4) 174(5) 1_545
O3 H3C O11 0.82(4) 1.90(5) 2.713(4) 170(6) 1_445
O3 H3D O4 0.82(4) 2.33(3) 3.053(4) 148(5) 2_566
O3 H3D Br1 0.82(4) 2.76(4) 3.423(3) 139(5) 2_566
O4 H4 O13 0.82 2.14 2.841(4) 143.5 2_666
O6 H6 O7 0.82 1.83 2.561(4) 148.0 .
O13 H13C O12 0.82(3) 2.13(3) 2.939(4) 172(5) 2_667
O13 H13D O10 0.82(3) 2.00(4) 2.796(4) 164(5) .
C15 H15 O6 0.93 2.58 3.327(5) 138.1 1_455
C17 H17A O11 0.96 2.58 3.209(6) 123.7 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
C6 C1 C2 O4 179.0(4) . . . .
Br1 C1 C2 O4 0.5(6) . . . .
C6 C1 C2 C3 -1.4(6) . . . .
Br1 C1 C2 C3 -179.9(3) . . . .
O4 C2 C3 C4 -179.6(4) . . . .
C1 C2 C3 C4 0.8(7) . . . .
O4 C2 C3 O5 4.0(6) . . . .
C1 C2 C3 O5 -175.6(4) . . . .
C16 O5 C3 C4 65.3(5) . . . .
C16 O5 C3 C2 -118.4(4) . . . .
C2 C3 C4 O6 -178.0(4) . . . .
O5 C3 C4 O6 -1.8(6) . . . .
C2 C3 C4 C5 1.2(6) . . . .
O5 C3 C4 C5 177.5(4) . . . .
O6 C4 C5 C6 176.6(4) . . . .
C3 C4 C5 C6 -2.6(6) . . . .
O6 C4 C5 C9 -3.9(6) . . . .
C3 C4 C5 C9 176.8(4) . . . .
C7 O8 C6 C1 175.8(4) . . . .
C7 O8 C6 C5 -4.8(6) . . . .
C2 C1 C6 O8 179.4(4) . . . .
Br1 C1 C6 O8 -2.1(5) . . . .
C2 C1 C6 C5 -0.1(7) . . . .
Br1 C1 C6 C5 178.4(3) . . . .
C4 C5 C6 O8 -177.3(4) . . . .
C9 C5 C6 O8 3.2(6) . . . .
C4 C5 C6 C1 2.1(6) . . . .
C9 C5 C6 C1 -177.4(4) . . . .
C6 O8 C7 C8 1.2(7) . . . .
O8 C7 C8 C9 3.8(7) . . . .
O8 C7 C8 C10 -175.5(4) . . . .
C7 C8 C9 O7 176.1(4) . . . .
C10 C8 C9 O7 -4.7(7) . . . .
C7 C8 C9 C5 -5.0(6) . . . .
C10 C8 C9 C5 174.2(4) . . . .
C6 C5 C9 O7 -179.3(4) . . . .
C4 C5 C9 O7 1.2(6) . . . .
C6 C5 C9 C8 1.8(6) . . . .
C4 C5 C9 C8 -177.7(4) . . . .
C7 C8 C10 C15 37.0(6) . . . .
C9 C8 C10 C15 -142.2(4) . . . .
C7 C8 C10 C11 -142.4(4) . . . .
C9 C8 C10 C11 38.4(6) . . . .
C15 C10 C11 C12 -2.7(6) . . . .
C8 C10 C11 C12 176.7(4) . . . .
C10 C11 C12 C13 -2.5(6) . . . .
C10 C11 C12 S1 176.8(3) . . . .
O11 S1 C12 C11 -4.7(4) . . . .
O10 S1 C12 C11 -124.6(3) . . . .
O12 S1 C12 C11 115.2(3) . . . .
O11 S1 C12 C13 174.6(3) . . . .
O10 S1 C12 C13 54.7(3) . . . .
O12 S1 C12 C13 -65.5(3) . . . .
C17 O9 C13 C14 -7.2(6) . . . .
C17 O9 C13 C12 172.2(4) . . . .
C11 C12 C13 O9 -174.4(4) . . . .
S1 C12 C13 O9 6.3(5) . . . .
C11 C12 C13 C14 5.1(6) . . . .
S1 C12 C13 C14 -174.2(3) . . . .
O9 C13 C14 C15 177.1(4) . . . .
C12 C13 C14 C15 -2.4(6) . . . .
C13 C14 C15 C10 -2.9(7) . . . .
C11 C10 C15 C14 5.5(6) . . . .
C8 C10 C15 C14 -174.0(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302653
