#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/35/1543595.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_1543595
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), Fe H12 O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Fe O26 S2'
_chemical_formula_weight         1144.45
_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                95.845(2)
_cell_angle_beta                 104.157(1)
_cell_angle_gamma                104.386(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2811(13)
_cell_length_b                   8.6908(14)
_cell_length_c                   15.713(3)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.46
_cell_volume                     1046.1(3)
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       4
_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       -18
_diffrn_reflns_number            5375
_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    2.468
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0471
_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)+(0.0482P)²+1.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2704
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-4.cif
_cod_data_source_block           xb1560
_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               1543595
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 0.12059(8) 1.00650(8) 0.28167(4) 0.0481(2) Uani 1 1 d . . .
S1 S 0.31457(15) 0.60106(14) 0.89759(7) 0.0258(3) Uani 1 1 d . . .
O4 O 0.4483(5) 0.9561(4) 0.2463(2) 0.0373(8) Uani 1 1 d . . .
H4 H 0.5184 0.9177 0.2294 0.056 Uiso 1 1 calc R . .
O5 O 0.6966(4) 0.8380(4) 0.3431(2) 0.0348(8) Uani 1 1 d . . .
O6 O 0.6466(4) 0.7253(5) 0.4988(2) 0.0388(9) Uani 1 1 d . . .
H6 H 0.6188 0.7006 0.5433 0.058 Uiso 1 1 calc R . .
O7 O 0.4495(4) 0.6675(4) 0.6013(2) 0.0396(9) Uani 1 1 d . . .
O8 O 0.1195(4) 0.8805(4) 0.4521(2) 0.0332(8) Uani 1 1 d . . .
O11 O 0.4872(4) 0.6537(4) 0.8870(2) 0.0359(8) Uani 1 1 d . . .
O10 O 0.2690(4) 0.4349(4) 0.9113(2) 0.0346(8) Uani 1 1 d . . .
O12 O 0.2870(4) 0.7107(4) 0.9662(2) 0.0366(8) Uani 1 1 d . . .
O9 O -0.0617(4) 0.5058(4) 0.8541(2) 0.0387(9) Uani 1 1 d . . .
C1 C 0.2841(6) 0.9188(6) 0.3493(3) 0.0305(11) Uani 1 1 d . . .
C2 C 0.4272(6) 0.9042(5) 0.3222(3) 0.0283(11) Uani 1 1 d . . .
C3 C 0.5495(6) 0.8374(5) 0.3718(3) 0.0278(10) Uani 1 1 d . . .
C4 C 0.5256(6) 0.7837(5) 0.4496(3) 0.0259(10) Uani 1 1 d . . .
C5 C 0.3778(6) 0.7922(5) 0.4767(3) 0.0254(10) Uani 1 1 d . . .
C6 C 0.2608(6) 0.8621(5) 0.4262(3) 0.0268(10) Uani 1 1 d . . .
C9 C 0.3455(6) 0.7289(5) 0.5554(3) 0.0285(11) Uani 1 1 d . . .
C8 C 0.1848(6) 0.7397(5) 0.5740(3) 0.0260(10) Uani 1 1 d . . .
C7 C 0.0875(7) 0.8181(6) 0.5233(3) 0.0330(11) Uani 1 1 d . . .
H7 H -0.0105 0.8302 0.5388 0.040 Uiso 1 1 calc R . .
C10 C 0.1233(6) 0.6686(5) 0.6462(3) 0.0272(10) Uani 1 1 d . . .
C11 C 0.2356(6) 0.6696(5) 0.7289(3) 0.0267(10) Uani 1 1 d . . .
H11 H 0.3549 0.7114 0.7393 0.032 Uiso 1 1 calc R . .
C12 C 0.1696(6) 0.6084(5) 0.7953(3) 0.0255(10) Uani 1 1 d . . .
C13 C -0.0106(6) 0.5500(5) 0.7822(3) 0.0288(11) Uani 1 1 d . . .
C14 C -0.1214(6) 0.5429(6) 0.6994(3) 0.0324(11) Uani 1 1 d . . .
H14 H -0.2406 0.5000 0.6888 0.039 Uiso 1 1 calc R . .
C15 C -0.0541(6) 0.5999(6) 0.6323(3) 0.0305(11) Uani 1 1 d . . .
H15 H -0.1296 0.5921 0.5764 0.037 Uiso 1 1 calc R . .
C17 C -0.2437(7) 0.4682(7) 0.8464(4) 0.0475(14) Uani 1 1 d . . .
H17A H -0.2868 0.5552 0.8268 0.071 Uiso 1 1 calc R . .
H17B H -0.2623 0.4533 0.9033 0.071 Uiso 1 1 calc R . .
H17C H -0.3039 0.3710 0.8039 0.071 Uiso 1 1 calc R . .
C16 C 0.7175(7) 0.6887(7) 0.3207(3) 0.0418(13) Uani 1 1 d . . .
H16A H 0.7339 0.6381 0.3725 0.063 Uiso 1 1 calc R . .
H16B H 0.8171 0.7003 0.2984 0.063 Uiso 1 1 calc R . .
H16C H 0.6159 0.6232 0.2756 0.063 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.0000 1.0000 0.0285(3) Uani 1 2 d S . .
O1 O 0.0085(5) 0.2349(4) 0.9699(3) 0.0438(9) Uani 1 1 d D . .
H1C H 0.074(7) 0.281(7) 0.943(4) 0.066 Uiso 1 1 d D . .
H1D H -0.050(7) 0.281(7) 0.992(4) 0.066 Uiso 1 1 d D . .
O2 O 0.1301(5) -0.0503(4) 0.9036(3) 0.0411(9) Uani 1 1 d D . .
H2C H 0.200(6) 0.014(6) 0.887(4) 0.062 Uiso 1 1 d D . .
H2D H 0.184(7) -0.115(6) 0.918(4) 0.062 Uiso 1 1 d D . .
O3 O -0.2432(5) -0.0822(5) 0.9051(3) 0.0512(10) Uani 1 1 d D . .
H3C H -0.326(6) -0.157(5) 0.904(5) 0.077 Uiso 1 1 d D . .
H3D H -0.252(9) -0.043(8) 0.860(3) 0.077 Uiso 1 1 d D . .
O13 O 0.4059(5) 0.1767(5) 0.8787(2) 0.0413(9) Uani 1 1 d D . .
H13C H 0.496(4) 0.208(7) 0.919(3) 0.062 Uiso 1 1 d D . .
H13D H 0.377(8) 0.260(4) 0.881(4) 0.062 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'
Fe Fe 0.3463 0.8444 '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 112.6(2) . .
O11 S1 O12 112.3(2) . .
O10 S1 O12 112.1(2) . .
O11 S1 C12 106.2(2) . .
O10 S1 C12 106.5(2) . .
O12 S1 C12 106.5(2) . .
C2 O4 H4 109.5 . .
C16 O5 C3 115.3(4) . .
C4 O6 H6 109.5 . .
C7 O8 C6 118.6(4) . .
C13 O9 C17 117.1(4) . .
C2 C1 C6 118.5(4) . .
C2 C1 Br1 120.9(3) . .
C6 C1 Br1 120.6(4) . .
O4 C2 C1 118.7(4) . .
O4 C2 C3 119.9(4) . .
C1 C2 C3 121.4(4) . .
C4 C3 O5 123.0(4) . .
C4 C3 C2 119.3(4) . .
O5 C3 C2 117.6(4) . .
O6 C4 C3 119.1(4) . .
O6 C4 C5 120.6(4) . .
C3 C4 C5 120.2(4) . .
C6 C5 C4 118.5(4) . .
C6 C5 C9 120.3(4) . .
C4 C5 C9 121.2(4) . .
O8 C6 C1 117.2(4) . .
O8 C6 C5 120.8(4) . .
C1 C6 C5 122.0(4) . .
O7 C9 C8 123.6(4) . .
O7 C9 C5 120.9(4) . .
C8 C9 C5 115.6(4) . .
C7 C8 C9 118.4(4) . .
C7 C8 C10 118.6(4) . .
C9 C8 C10 122.9(4) . .
O8 C7 C8 125.9(4) . .
O8 C7 H7 117.0 . .
C8 C7 H7 117.0 . .
C15 C10 C11 118.1(4) . .
C15 C10 C8 119.1(4) . .
C11 C10 C8 122.8(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 121.0(4) . .
C11 C12 S1 119.4(3) . .
C13 C12 S1 119.6(3) . .
O9 C13 C14 125.0(4) . .
O9 C13 C12 116.1(4) . .
C14 C13 C12 118.9(4) . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C10 121.9(4) . .
C14 C15 H15 119.0 . .
C10 C15 H15 119.0 . .
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 . .
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 . .
O3 Fe1 O3 180.00(17) 2_557 .
O3 Fe1 O1 92.64(16) 2_557 .
O3 Fe1 O1 87.36(16) . .
O3 Fe1 O1 87.36(16) 2_557 2_557
O3 Fe1 O1 92.64(16) . 2_557
O1 Fe1 O1 180.000(1) . 2_557
O3 Fe1 O2 92.02(16) 2_557 2_557
O3 Fe1 O2 87.98(16) . 2_557
O1 Fe1 O2 87.53(13) . 2_557
O1 Fe1 O2 92.47(13) 2_557 2_557
O3 Fe1 O2 87.98(16) 2_557 .
O3 Fe1 O2 92.02(16) . .
O1 Fe1 O2 92.47(14) . .
O1 Fe1 O2 87.53(13) 2_557 .
O2 Fe1 O2 180.000(2) 2_557 .
Fe1 O1 H1C 123(4) . .
Fe1 O1 H1D 115(4) . .
H1C O1 H1D 121(6) . .
Fe1 O2 H2C 128(4) . .
Fe1 O2 H2D 111(4) . .
H2C O2 H2D 101(6) . .
Fe1 O3 H3C 128(5) . .
Fe1 O3 H3D 116(5) . .
H3C O3 H3D 115(7) . .
H13C O13 H13D 98(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.875(5) .
S1 O11 1.445(3) .
S1 O10 1.451(3) .
S1 O12 1.464(3) .
S1 C12 1.773(5) .
O4 C2 1.353(5) .
O4 H4 0.8200 .
O5 C16 1.373(6) .
O5 C3 1.398(5) .
O6 C4 1.346(5) .
O6 H6 0.8200 .
O7 C9 1.245(5) .
O8 C7 1.345(5) .
O8 C6 1.369(5) .
O9 C13 1.358(5) .
O9 C17 1.432(6) .
C1 C2 1.383(6) .
C1 C6 1.389(6) .
C2 C3 1.402(6) .
C3 C4 1.393(6) .
C4 C5 1.407(6) .
C5 C6 1.397(6) .
C5 C9 1.460(6) .
C9 C8 1.453(6) .
C8 C7 1.349(6) .
C8 C10 1.482(6) .
C7 H7 0.9300 .
C10 C15 1.394(7) .
C10 C11 1.399(6) .
C11 C12 1.385(6) .
C11 H11 0.9300 .
C12 C13 1.407(6) .
C13 C14 1.381(6) .
C14 C15 1.388(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Fe1 O3 2.094(4) 2_557
Fe1 O3 2.094(4) .
Fe1 O1 2.130(3) .
Fe1 O1 2.130(3) 2_557
Fe1 O2 2.131(4) 2_557
Fe1 O2 2.131(4) .
O1 H1C 0.82(6) .
O1 H1D 0.82(6) .
O2 H2C 0.81(5) .
O2 H2D 0.82(6) .
O3 H3C 0.82(5) .
O3 H3D 0.81(5) .
O13 H13C 0.82(5) .
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) 2.03(6) 2.821(5) 164(6) .
O1 H1D O12 0.82(6) 2.23(3) 2.983(5) 153(6) 2_567
O2 H2C O13 0.81(5) 1.97(5) 2.760(5) 165(6) .
O2 H2D O12 0.82(6) 2.03(5) 2.847(5) 170(6) 1_545
O3 H3C O11 0.82(5) 1.91(6) 2.710(5) 172(7) 1_445
O3 H3D O4 0.81(5) 2.35(4) 3.038(5) 142(6) 2_566
O3 H3D Br1 0.81(5) 2.72(4) 3.406(4) 143(6) 2_566
O4 H4 O13 0.82 2.11 2.834(5) 147.7 2_666
O6 H6 O7 0.82 1.83 2.561(5) 147.1 .
O13 H13C O12 0.82(5) 2.12(5) 2.934(5) 174(6) 2_667
O13 H13D O10 0.82(5) 2.02(6) 2.811(5) 163(6) .
C15 H15 O6 0.93 2.55 3.316(6) 139.7 1_455
C17 H17A O11 0.96 2.57 3.201(7) 123.1 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 178.6(4) . . . .
Br1 C1 C2 O4 0.7(6) . . . .
C6 C1 C2 C3 -1.5(7) . . . .
Br1 C1 C2 C3 -179.4(4) . . . .
C16 O5 C3 C4 64.8(6) . . . .
C16 O5 C3 C2 -119.5(5) . . . .
O4 C2 C3 C4 -179.7(4) . . . .
C1 C2 C3 C4 0.4(7) . . . .
O4 C2 C3 O5 4.5(7) . . . .
C1 C2 C3 O5 -175.5(4) . . . .
O5 C3 C4 O6 -1.9(7) . . . .
C2 C3 C4 O6 -177.5(4) . . . .
O5 C3 C4 C5 177.5(4) . . . .
C2 C3 C4 C5 1.8(7) . . . .
O6 C4 C5 C6 176.5(4) . . . .
C3 C4 C5 C6 -2.9(7) . . . .
O6 C4 C5 C9 -3.9(7) . . . .
C3 C4 C5 C9 176.7(4) . . . .
C7 O8 C6 C1 176.0(4) . . . .
C7 O8 C6 C5 -5.4(6) . . . .
C2 C1 C6 O8 179.0(4) . . . .
Br1 C1 C6 O8 -3.1(6) . . . .
C2 C1 C6 C5 0.4(7) . . . .
Br1 C1 C6 C5 178.3(4) . . . .
C4 C5 C6 O8 -176.7(4) . . . .
C9 C5 C6 O8 3.6(7) . . . .
C4 C5 C6 C1 1.8(7) . . . .
C9 C5 C6 C1 -177.8(4) . . . .
C6 C5 C9 O7 -179.4(4) . . . .
C4 C5 C9 O7 1.0(7) . . . .
C6 C5 C9 C8 1.9(6) . . . .
C4 C5 C9 C8 -177.7(4) . . . .
O7 C9 C8 C7 175.7(5) . . . .
C5 C9 C8 C7 -5.6(6) . . . .
O7 C9 C8 C10 -4.2(7) . . . .
C5 C9 C8 C10 174.4(4) . . . .
C6 O8 C7 C8 1.3(7) . . . .
C9 C8 C7 O8 4.4(8) . . . .
C10 C8 C7 O8 -175.7(4) . . . .
C7 C8 C10 C15 36.8(6) . . . .
C9 C8 C10 C15 -143.3(5) . . . .
C7 C8 C10 C11 -142.1(5) . . . .
C9 C8 C10 C11 37.9(7) . . . .
C15 C10 C11 C12 -2.1(7) . . . .
C8 C10 C11 C12 176.8(4) . . . .
C10 C11 C12 C13 -2.4(7) . . . .
C10 C11 C12 S1 176.7(3) . . . .
O11 S1 C12 C11 -4.7(4) . . . .
O10 S1 C12 C11 -125.0(4) . . . .
O12 S1 C12 C11 115.2(4) . . . .
O11 S1 C12 C13 174.4(4) . . . .
O10 S1 C12 C13 54.1(4) . . . .
O12 S1 C12 C13 -65.7(4) . . . .
C17 O9 C13 C14 -8.2(7) . . . .
C17 O9 C13 C12 171.2(4) . . . .
C11 C12 C13 O9 -174.5(4) . . . .
S1 C12 C13 O9 6.4(6) . . . .
C11 C12 C13 C14 5.0(7) . . . .
S1 C12 C13 C14 -174.1(4) . . . .
O9 C13 C14 C15 176.4(4) . . . .
C12 C13 C14 C15 -3.0(7) . . . .
C13 C14 C15 C10 -1.6(7) . . . .
C11 C10 C15 C14 4.1(7) . . . .
C8 C10 C15 C14 -174.8(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302655
