#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/35/1543596.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_1543596
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), H12 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Ni O26 S2'
_chemical_formula_weight         1147.29
_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                95.604(2)
_cell_angle_beta                 103.893(3)
_cell_angle_gamma                104.322(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2621(9)
_cell_length_b                   8.6303(9)
_cell_length_c                   15.7267(17)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.47
_cell_volume                     1039.94(19)
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5280
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0325
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3143
_reflns_number_total             3709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-5.cif
_cod_data_source_block           xb1585
_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               1543596
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 0.12181(5) 1.00793(4) 0.28137(2) 0.04339(15) Uani 1 1 d . . .
S1 S 0.31492(9) 0.60456(8) 0.89879(4) 0.02363(18) Uani 1 1 d . . .
O11 O 0.4876(3) 0.6578(3) 0.88756(13) 0.0347(5) Uani 1 1 d . . .
O10 O 0.2710(3) 0.4375(2) 0.91366(13) 0.0327(5) Uani 1 1 d . . .
O12 O 0.2842(3) 0.7146(2) 0.96630(13) 0.0337(5) Uani 1 1 d . . .
O9 O -0.0621(3) 0.5068(3) 0.85580(13) 0.0367(5) Uani 1 1 d . . .
O7 O 0.4507(3) 0.6670(3) 0.60166(13) 0.0363(5) Uani 1 1 d . . .
O8 O 0.1197(3) 0.8796(3) 0.45128(13) 0.0315(5) Uani 1 1 d . . .
O6 O 0.6476(3) 0.7246(3) 0.49846(13) 0.0360(5) Uani 1 1 d . . .
H6 H 0.6127 0.6874 0.5389 0.054 Uiso 1 1 calc R . .
O5 O 0.6989(3) 0.8393(2) 0.34333(14) 0.0337(5) Uani 1 1 d . . .
O4 O 0.4502(3) 0.9579(3) 0.24584(13) 0.0347(5) Uani 1 1 d . . .
H4 H 0.5293 0.9293 0.2321 0.052 Uiso 1 1 calc R . .
C17 C -0.2437(4) 0.4691(5) 0.8479(2) 0.0453(9) Uani 1 1 d . . .
H17A H -0.2868 0.5569 0.8283 0.068 Uiso 1 1 calc R . .
H17B H -0.2634 0.4533 0.9046 0.068 Uiso 1 1 calc R . .
H17C H -0.3033 0.3718 0.8054 0.068 Uiso 1 1 calc R . .
C13 C -0.0094(4) 0.5515(3) 0.78407(19) 0.0265(6) Uani 1 1 d . . .
C12 C 0.1698(4) 0.6095(3) 0.79630(17) 0.0220(6) Uani 1 1 d . . .
C11 C 0.2350(4) 0.6697(3) 0.72953(18) 0.0241(6) Uani 1 1 d . . .
H11 H 0.3543 0.7121 0.7397 0.029 Uiso 1 1 calc R . .
C10 C 0.1233(4) 0.6678(3) 0.64635(18) 0.0254(6) Uani 1 1 d . . .
C15 C -0.0531(4) 0.5974(3) 0.63353(19) 0.0290(7) Uani 1 1 d . . .
H15 H -0.1288 0.5873 0.5777 0.035 Uiso 1 1 calc R . .
C14 C -0.1197(4) 0.5419(4) 0.7009(2) 0.0317(7) Uani 1 1 d . . .
H14 H -0.2389 0.4981 0.6904 0.038 Uiso 1 1 calc R . .
C8 C 0.1860(4) 0.7398(3) 0.57419(18) 0.0248(6) Uani 1 1 d . . .
C7 C 0.0873(4) 0.8170(4) 0.52333(18) 0.0294(7) Uani 1 1 d . . .
H7 H -0.0115 0.8284 0.5388 0.035 Uiso 1 1 calc R . .
C6 C 0.2627(4) 0.8629(3) 0.42633(18) 0.0245(6) Uani 1 1 d . . .
C1 C 0.2845(4) 0.9191(3) 0.34896(18) 0.0264(6) Uani 1 1 d . . .
C2 C 0.4297(4) 0.9052(3) 0.32166(18) 0.0264(6) Uani 1 1 d . . .
C3 C 0.5516(4) 0.8384(3) 0.37208(18) 0.0254(6) Uani 1 1 d . . .
C4 C 0.5279(4) 0.7844(3) 0.44981(18) 0.0250(6) Uani 1 1 d . . .
C5 C 0.3793(4) 0.7927(3) 0.47665(17) 0.0230(6) Uani 1 1 d . . .
C9 C 0.3470(4) 0.7293(3) 0.55545(18) 0.0257(6) Uani 1 1 d . . .
C16 C 0.7192(4) 0.6886(4) 0.3196(2) 0.0390(8) Uani 1 1 d . . .
H16A H 0.7322 0.6347 0.3703 0.058 Uiso 1 1 calc R . .
H16B H 0.8207 0.7010 0.2984 0.058 Uiso 1 1 calc R . .
H16C H 0.6189 0.6253 0.2735 0.058 Uiso 1 1 calc R . .
Ni1 Ni 0.0000 0.0000 1.0000 0.02465(15) Uani 1 2 d S . .
O3 O -0.2403(3) -0.0754(3) 0.90970(16) 0.0493(7) Uani 1 1 d D . .
H3C H -0.311(4) -0.159(3) 0.913(3) 0.074 Uiso 1 1 d D . .
H3D H -0.246(6) -0.037(5) 0.8641(16) 0.074 Uiso 1 1 d D . .
O1 O 0.0119(3) 0.2299(3) 0.97005(17) 0.0421(6) Uani 1 1 d D . .
H1C H 0.081(4) 0.284(4) 0.948(2) 0.063 Uiso 1 1 d D . .
H1D H -0.055(4) 0.271(5) 0.988(3) 0.063 Uiso 1 1 d D . .
O2 O 0.1215(3) -0.0502(3) 0.90511(16) 0.0365(5) Uani 1 1 d D . .
H2C H 0.201(3) 0.021(3) 0.898(2) 0.055 Uiso 1 1 d D . .
H2D H 0.168(5) -0.121(3) 0.919(2) 0.055 Uiso 1 1 d D . .
O13 O 0.4027(3) 0.1748(3) 0.88030(15) 0.0394(5) Uani 1 1 d D . .
H13C H 0.496(3) 0.193(5) 0.918(2) 0.059 Uiso 1 1 d D . .
H13D H 0.375(5) 0.259(3) 0.884(3) 0.059 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'
Ni Ni 0.3393 1.1124 '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 112.45(12) . .
O11 S1 O12 112.95(13) . .
O10 S1 O12 112.05(12) . .
O11 S1 C12 106.08(13) . .
O10 S1 C12 106.39(13) . .
O12 S1 C12 106.32(12) . .
C13 O9 C17 117.2(2) . .
C7 O8 C6 118.6(2) . .
C4 O6 H6 109.5 . .
C16 O5 C3 115.4(2) . .
C2 O4 H4 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 . .
O9 C13 C14 124.8(3) . .
O9 C13 C12 116.7(2) . .
C14 C13 C12 118.6(3) . .
C11 C12 C13 120.8(3) . .
C11 C12 S1 119.6(2) . .
C13 C12 S1 119.6(2) . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C15 C10 C11 117.3(3) . .
C15 C10 C8 119.9(3) . .
C11 C10 C8 122.8(3) . .
C14 C15 C10 122.2(3) . .
C14 C15 H15 118.9 . .
C10 C15 H15 118.9 . .
C15 C14 C13 120.1(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C7 C8 C9 118.7(3) . .
C7 C8 C10 118.1(3) . .
C9 C8 C10 123.2(2) . .
C8 C7 O8 125.4(3) . .
C8 C7 H7 117.3 . .
O8 C7 H7 117.3 . .
O8 C6 C1 116.6(3) . .
O8 C6 C5 121.0(2) . .
C1 C6 C5 122.4(3) . .
C6 C1 C2 118.3(3) . .
C6 C1 Br1 121.2(2) . .
C2 C1 Br1 120.6(2) . .
O4 C2 C1 118.4(3) . .
O4 C2 C3 120.9(3) . .
C1 C2 C3 120.7(3) . .
C4 C3 O5 122.9(3) . .
C4 C3 C2 120.0(3) . .
O5 C3 C2 116.9(2) . .
O6 C4 C3 119.4(3) . .
O6 C4 C5 120.7(2) . .
C3 C4 C5 119.9(3) . .
C6 C5 C4 118.6(2) . .
C6 C5 C9 120.4(3) . .
C4 C5 C9 121.0(3) . .
O7 C9 C8 123.1(3) . .
O7 C9 C5 121.2(3) . .
C8 C9 C5 115.6(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 . .
O3 Ni1 O3 180.000(1) . 2_557
O3 Ni1 O2 92.28(10) . .
O3 Ni1 O2 87.72(10) 2_557 .
O3 Ni1 O2 87.72(10) . 2_557
O3 Ni1 O2 92.28(10) 2_557 2_557
O2 Ni1 O2 180.000(1) . 2_557
O3 Ni1 O1 86.92(11) . .
O3 Ni1 O1 93.08(11) 2_557 .
O2 Ni1 O1 91.65(9) . .
O2 Ni1 O1 88.35(9) 2_557 .
O3 Ni1 O1 93.08(11) . 2_557
O3 Ni1 O1 86.92(11) 2_557 2_557
O2 Ni1 O1 88.35(9) . 2_557
O2 Ni1 O1 91.65(9) 2_557 2_557
O1 Ni1 O1 180.00(3) . 2_557
Ni1 O3 H3C 120(3) . .
Ni1 O3 H3D 114(3) . .
H3C O3 H3D 122(4) . .
Ni1 O1 H1C 127(3) . .
Ni1 O1 H1D 113(3) . .
H1C O1 H1D 119(4) . .
Ni1 O2 H2C 120(3) . .
Ni1 O2 H2D 108(3) . .
H2C O2 H2D 102(4) . .
H13C O13 H13D 105(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.873(3) .
S1 O11 1.446(2) .
S1 O10 1.454(2) .
S1 O12 1.465(2) .
S1 C12 1.774(3) .
O9 C13 1.359(3) .
O9 C17 1.426(4) .
O7 C9 1.247(3) .
O8 C7 1.357(3) .
O8 C6 1.366(3) .
O6 C4 1.340(3) .
O6 H6 0.8200 .
O5 C16 1.379(4) .
O5 C3 1.395(3) .
O4 C2 1.350(3) .
O4 H4 0.8200 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C13 C14 1.385(4) .
C13 C12 1.400(4) .
C12 C11 1.379(4) .
C11 C10 1.404(4) .
C11 H11 0.9300 .
C10 C15 1.390(4) .
C10 C8 1.484(4) .
C15 C14 1.379(4) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C8 C7 1.344(4) .
C8 C9 1.452(4) .
C7 H7 0.9300 .
C6 C1 1.388(4) .
C6 C5 1.391(4) .
C1 C2 1.395(4) .
C2 C3 1.403(4) .
C3 C4 1.390(4) .
C4 C5 1.406(4) .
C5 C9 1.458(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Ni1 O3 2.052(2) .
Ni1 O3 2.052(2) 2_557
Ni1 O2 2.057(2) .
Ni1 O2 2.057(2) 2_557
Ni1 O1 2.068(2) .
Ni1 O1 2.068(2) 2_557
O3 H3C 0.82(3) .
O3 H3D 0.82(3) .
O1 H1C 0.81(3) .
O1 H1D 0.81(4) .
O2 H2C 0.82(3) .
O2 H2D 0.82(3) .
O13 H13C 0.82(3) .
O13 H13D 0.82(3) .
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 0.81(3) 2.01(3) 2.812(3) 170(4) .
O1 H1D O12 0.81(4) 2.21(4) 2.979(3) 159(4) 2_567
O2 H2C O13 0.82(3) 1.95(3) 2.770(3) 175(4) .
O2 H2D O12 0.82(3) 2.01(3) 2.822(3) 174(4) 1_545
O3 H3C O11 0.82(3) 1.922(16) 2.717(3) 164(4) 1_445
O3 H3D O4 0.82(3) 2.39(3) 3.055(3) 140(4) 2_566
O3 H3D Br1 0.82(3) 2.73(3) 3.435(2) 146(4) 2_566
O4 H4 O13 0.82 2.16 2.851(3) 142.0 2_666
O6 H6 O7 0.82 1.83 2.560(3) 147.5 .
O13 H13C O12 0.82(3) 2.16(3) 2.959(3) 165(4) 2_667
O13 H13D O10 0.82(3) 2.01(4) 2.804(3) 165(4) .
C15 H15 O6 0.93 2.58 3.333(4) 138.9 1_455
C17 H17A O11 0.96 2.56 3.197(4) 123.6 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
C17 O9 C13 C14 -9.1(4) . . . .
C17 O9 C13 C12 171.5(3) . . . .
O9 C13 C12 C11 -174.8(2) . . . .
C14 C13 C12 C11 5.8(4) . . . .
O9 C13 C12 S1 5.5(4) . . . .
C14 C13 C12 S1 -173.9(2) . . . .
O11 S1 C12 C11 -4.8(3) . . . .
O10 S1 C12 C11 -124.8(2) . . . .
O12 S1 C12 C11 115.6(2) . . . .
O11 S1 C12 C13 174.9(2) . . . .
O10 S1 C12 C13 54.9(2) . . . .
O12 S1 C12 C13 -64.7(2) . . . .
C13 C12 C11 C10 -2.8(4) . . . .
S1 C12 C11 C10 176.9(2) . . . .
C12 C11 C10 C15 -2.4(4) . . . .
C12 C11 C10 C8 176.3(3) . . . .
C11 C10 C15 C14 4.7(4) . . . .
C8 C10 C15 C14 -174.0(3) . . . .
C10 C15 C14 C13 -1.7(5) . . . .
O9 C13 C14 C15 177.1(3) . . . .
C12 C13 C14 C15 -3.6(4) . . . .
C15 C10 C8 C7 36.5(4) . . . .
C11 C10 C8 C7 -142.1(3) . . . .
C15 C10 C8 C9 -142.7(3) . . . .
C11 C10 C8 C9 38.6(4) . . . .
C9 C8 C7 O8 4.0(5) . . . .
C10 C8 C7 O8 -175.3(3) . . . .
C6 O8 C7 C8 0.8(4) . . . .
C7 O8 C6 C1 175.9(2) . . . .
C7 O8 C6 C5 -4.1(4) . . . .
O8 C6 C1 C2 179.6(3) . . . .
C5 C6 C1 C2 -0.4(4) . . . .
O8 C6 C1 Br1 -1.6(4) . . . .
C5 C6 C1 Br1 178.4(2) . . . .
C6 C1 C2 O4 179.2(3) . . . .
Br1 C1 C2 O4 0.3(4) . . . .
C6 C1 C2 C3 -1.0(4) . . . .
Br1 C1 C2 C3 -179.9(2) . . . .
C16 O5 C3 C4 66.0(4) . . . .
C16 O5 C3 C2 -118.0(3) . . . .
O4 C2 C3 C4 -179.8(3) . . . .
C1 C2 C3 C4 0.4(4) . . . .
O4 C2 C3 O5 4.1(4) . . . .
C1 C2 C3 O5 -175.7(3) . . . .
O5 C3 C4 O6 -2.5(4) . . . .
C2 C3 C4 O6 -178.3(3) . . . .
O5 C3 C4 C5 177.5(3) . . . .
C2 C3 C4 C5 1.7(4) . . . .
O8 C6 C5 C4 -177.5(3) . . . .
C1 C6 C5 C4 2.5(4) . . . .
O8 C6 C5 C9 2.6(4) . . . .
C1 C6 C5 C9 -177.4(3) . . . .
O6 C4 C5 C6 176.9(2) . . . .
C3 C4 C5 C6 -3.1(4) . . . .
O6 C4 C5 C9 -3.1(4) . . . .
C3 C4 C5 C9 176.8(2) . . . .
C7 C8 C9 O7 176.5(3) . . . .
C10 C8 C9 O7 -4.3(5) . . . .
C7 C8 C9 C5 -5.2(4) . . . .
C10 C8 C9 C5 174.1(2) . . . .
C6 C5 C9 O7 -179.5(3) . . . .
C4 C5 C9 O7 0.6(4) . . . .
C6 C5 C9 C8 2.1(4) . . . .
C4 C5 C9 C8 -177.8(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302656
