#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/35/1543594.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_1543594
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 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 O26 S2 Zn'
_chemical_formula_weight         1153.99
_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                95.780(2)
_cell_angle_beta                 103.932(3)
_cell_angle_gamma                104.237(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2700(15)
_cell_length_b                   8.6609(16)
_cell_length_c                   15.721(3)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.46
_cell_volume                     1043.9(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 0.983
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5326
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0054(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0468
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2745
_reflns_number_total             3660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-3.cif
_cod_data_source_block           xb1524
_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               1543594
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
Zn1 Zn 0.0000 0.0000 1.0000 0.0315(2) Uani 1 2 d S . .
O3 O -0.2444(5) -0.0776(5) 0.9078(3) 0.0549(10) Uani 1 1 d D . .
H3C H -0.329(5) -0.152(5) 0.906(4) 0.082 Uiso 1 1 d D . .
H3D H -0.261(8) -0.038(7) 0.862(3) 0.082 Uiso 1 1 d D . .
O2 O 0.1251(5) -0.0495(4) 0.9048(2) 0.0407(8) Uani 1 1 d D . .
H2C H 0.201(5) 0.012(5) 0.890(4) 0.061 Uiso 1 1 d D . .
H2D H 0.169(7) -0.123(5) 0.916(4) 0.061 Uiso 1 1 d D . .
O1 O 0.0104(5) 0.2326(4) 0.9697(3) 0.0487(9) Uani 1 1 d D . .
H1C H 0.084(6) 0.284(6) 0.948(4) 0.073 Uiso 1 1 d D . .
H1D H -0.065(6) 0.275(7) 0.976(4) 0.073 Uiso 1 1 d D . .
Br1 Br 0.12170(7) 1.00751(7) 0.28186(3) 0.0458(2) Uani 1 1 d . . .
S1 S 0.31388(14) 0.60328(13) 0.89829(7) 0.0273(3) Uani 1 1 d . . .
O4 O 0.4505(4) 0.9578(4) 0.2466(2) 0.0389(8) Uani 1 1 d . . .
H4 H 0.5179 0.9167 0.2284 0.058 Uiso 1 1 calc R . .
O5 O 0.6972(4) 0.8393(4) 0.3436(2) 0.0354(8) Uani 1 1 d . . .
O6 O 0.6474(4) 0.7246(4) 0.4988(2) 0.0369(8) Uani 1 1 d . . .
H6 H 0.6170 0.6965 0.5422 0.055 Uiso 1 1 calc R . .
O7 O 0.4501(4) 0.6679(4) 0.6017(2) 0.0401(8) Uani 1 1 d . . .
O8 O 0.1200(4) 0.8797(4) 0.4518(2) 0.0342(8) Uani 1 1 d . . .
O11 O 0.4870(4) 0.6559(4) 0.8872(2) 0.0369(8) Uani 1 1 d . . .
O10 O 0.2698(4) 0.4369(4) 0.9131(2) 0.0361(8) Uani 1 1 d . . .
O12 O 0.2847(4) 0.7133(4) 0.9661(2) 0.0380(8) Uani 1 1 d . . .
O9 O -0.0628(4) 0.5064(4) 0.8549(2) 0.0410(9) Uani 1 1 d . . .
C1 C 0.2855(6) 0.9189(5) 0.3497(3) 0.0284(10) Uani 1 1 d . . .
C2 C 0.4285(6) 0.9042(5) 0.3223(3) 0.0295(10) Uani 1 1 d . . .
C3 C 0.5507(6) 0.8386(5) 0.3726(3) 0.0276(10) Uani 1 1 d . . .
C4 C 0.5270(6) 0.7838(5) 0.4495(3) 0.0290(10) Uani 1 1 d . . .
C5 C 0.3781(5) 0.7927(5) 0.4765(3) 0.0249(9) Uani 1 1 d . . .
C6 C 0.2614(5) 0.8621(5) 0.4267(3) 0.0273(10) Uani 1 1 d . . .
C9 C 0.3464(6) 0.7279(5) 0.5555(3) 0.0288(10) Uani 1 1 d . . .
C8 C 0.1846(6) 0.7402(5) 0.5743(3) 0.0284(10) Uani 1 1 d . . .
C7 C 0.0880(6) 0.8169(6) 0.5232(3) 0.0345(11) Uani 1 1 d . . .
H7 H -0.0111 0.8282 0.5383 0.041 Uiso 1 1 calc R . .
C10 C 0.1215(6) 0.6686(5) 0.6461(3) 0.0259(10) Uani 1 1 d . . .
C11 C 0.2337(5) 0.6700(5) 0.7292(3) 0.0268(10) Uani 1 1 d . . .
H11 H 0.3528 0.7120 0.7392 0.032 Uiso 1 1 calc R . .
C12 C 0.1687(5) 0.6091(5) 0.7966(3) 0.0256(10) Uani 1 1 d . . .
C13 C -0.0101(6) 0.5512(5) 0.7828(3) 0.0280(10) Uani 1 1 d . . .
C14 C -0.1197(6) 0.5426(6) 0.7005(3) 0.0342(11) Uani 1 1 d . . .
H14 H -0.2387 0.4995 0.6904 0.041 Uiso 1 1 calc R . .
C15 C -0.0549(6) 0.5973(6) 0.6329(3) 0.0325(11) Uani 1 1 d . . .
H15 H -0.1309 0.5865 0.5769 0.039 Uiso 1 1 calc R . .
C17 C -0.2446(6) 0.4681(7) 0.8474(3) 0.0500(14) Uani 1 1 d . . .
H17C H -0.3046 0.3731 0.8034 0.075 Uiso 1 1 calc R . .
H17B H -0.2876 0.5569 0.8302 0.075 Uiso 1 1 calc R . .
H17A H -0.2638 0.4485 0.9037 0.075 Uiso 1 1 calc R . .
C16 C 0.7197(6) 0.6877(6) 0.3194(3) 0.0413(12) Uani 1 1 d . . .
H16C H 0.6200 0.6241 0.2729 0.062 Uiso 1 1 calc R . .
H16B H 0.7329 0.6339 0.3700 0.062 Uiso 1 1 calc R . .
H16A H 0.8214 0.7012 0.2985 0.062 Uiso 1 1 calc R . .
O13 O 0.4037(5) 0.1759(4) 0.8799(2) 0.0427(8) Uiso 1 1 d D . .
H13C H 0.496(4) 0.196(6) 0.920(2) 0.064 Uiso 1 1 d D . .
H13D H 0.370(6) 0.257(4) 0.884(3) 0.064 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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O2 180.000(2) . 2_557
O2 Zn1 O3 92.74(16) . .
O2 Zn1 O3 87.26(16) 2_557 .
O2 Zn1 O3 87.26(16) . 2_557
O2 Zn1 O3 92.74(16) 2_557 2_557
O3 Zn1 O3 180.000(1) . 2_557
O2 Zn1 O1 88.25(14) . 2_557
O2 Zn1 O1 91.75(14) 2_557 2_557
O3 Zn1 O1 93.10(16) . 2_557
O3 Zn1 O1 86.90(16) 2_557 2_557
O2 Zn1 O1 91.75(14) . .
O2 Zn1 O1 88.25(14) 2_557 .
O3 Zn1 O1 86.90(16) . .
O3 Zn1 O1 93.10(16) 2_557 .
O1 Zn1 O1 180.000(1) 2_557 .
Zn1 O3 H3C 130(5) . .
Zn1 O3 H3D 119(5) . .
H3C O3 H3D 111(7) . .
Zn1 O2 H2C 129(4) . .
Zn1 O2 H2D 110(4) . .
H2C O2 H2D 102(6) . .
Zn1 O1 H1C 124(4) . .
Zn1 O1 H1D 120(5) . .
H1C O1 H1D 116(6) . .
O11 S1 O10 112.38(19) . .
O11 S1 O12 112.66(19) . .
O10 S1 O12 112.06(19) . .
O11 S1 C12 106.43(19) . .
O10 S1 C12 106.6(2) . .
O12 S1 C12 106.15(19) . .
C2 O4 H4 109.5 . .
C3 O5 C16 116.0(3) . .
C4 O6 H6 109.5 . .
C7 O8 C6 118.3(4) . .
C13 O9 C17 117.5(4) . .
C2 C1 C6 118.9(4) . .
C2 C1 Br1 120.6(3) . .
C6 C1 Br1 120.5(3) . .
O4 C2 C1 118.8(4) . .
O4 C2 C3 120.4(4) . .
C1 C2 C3 120.8(4) . .
C4 C3 O5 122.9(4) . .
C4 C3 C2 120.0(4) . .
O5 C3 C2 117.0(4) . .
O6 C4 C3 119.7(4) . .
O6 C4 C5 120.5(4) . .
C3 C4 C5 119.8(4) . .
C6 C5 C4 119.0(4) . .
C6 C5 C9 120.5(4) . .
C4 C5 C9 120.5(4) . .
O8 C6 C5 121.3(4) . .
O8 C6 C1 117.1(4) . .
C5 C6 C1 121.5(4) . .
O7 C9 C8 123.6(4) . .
O7 C9 C5 121.5(4) . .
C8 C9 C5 114.9(4) . .
C7 C8 C9 118.3(4) . .
C7 C8 C10 118.6(4) . .
C9 C8 C10 123.0(4) . .
C8 C7 O8 126.4(4) . .
C8 C7 H7 116.8 . .
O8 C7 H7 116.8 . .
C15 C10 C11 117.4(4) . .
C15 C10 C8 120.1(4) . .
C11 C10 C8 122.5(4) . .
C12 C11 C10 120.8(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 119.8(4) . .
C11 C12 S1 119.6(3) . .
C13 C12 S1 120.6(3) . .
O9 C13 C14 124.7(4) . .
O9 C13 C12 115.8(4) . .
C14 C13 C12 119.6(4) . .
C13 C14 C15 120.5(4) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 121.6(4) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
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 . .
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 . .
H13C O13 H13D 106(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.080(3) .
Zn1 O2 2.080(3) 2_557
Zn1 O3 2.088(4) .
Zn1 O3 2.088(4) 2_557
Zn1 O1 2.102(4) 2_557
Zn1 O1 2.102(4) .
O3 H3C 0.82(4) .
O3 H3D 0.83(5) .
O2 H2C 0.81(5) .
O2 H2D 0.82(5) .
O1 H1C 0.83(5) .
O1 H1D 0.82(6) .
Br1 C1 1.882(4) .
S1 O11 1.450(3) .
S1 O10 1.454(3) .
S1 O12 1.461(3) .
S1 C12 1.767(4) .
O4 C2 1.356(5) .
O4 H4 0.8200 .
O5 C3 1.392(5) .
O5 C16 1.399(5) .
O6 C4 1.347(5) .
O6 H6 0.8200 .
O7 C9 1.237(5) .
O8 C7 1.350(5) .
O8 C6 1.359(5) .
O9 C13 1.368(5) .
O9 C17 1.431(5) .
C1 C2 1.381(6) .
C1 C6 1.391(6) .
C2 C3 1.399(6) .
C3 C4 1.383(6) .
C4 C5 1.412(6) .
C5 C6 1.387(6) .
C5 C9 1.466(6) .
C9 C8 1.465(6) .
C8 C7 1.336(6) .
C8 C10 1.482(6) .
C7 H7 0.9300 .
C10 C15 1.392(6) .
C10 C11 1.405(6) .
C11 C12 1.392(6) .
C11 H11 0.9300 .
C12 C13 1.394(6) .
C13 C14 1.372(6) .
C14 C15 1.376(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 H17C 0.9600 .
C17 H17B 0.9600 .
C17 H17A 0.9600 .
C16 H16C 0.9600 .
C16 H16B 0.9600 .
C16 H16A 0.9600 .
O13 H13C 0.83(3) .
O13 H13D 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) 1.99(5) 2.810(5) 171(6) .
O1 H1D O12 0.82(6) 2.24(3) 2.974(5) 150(6) 2_567
O2 H2C O13 0.81(5) 1.96(4) 2.765(5) 168(6) .
O2 H2D O12 0.82(5) 2.02(5) 2.830(5) 170(6) 1_545
O3 H3C O11 0.82(4) 1.90(4) 2.711(5) 170(6) 1_445
O3 H3D O4 0.83(5) 2.31(4) 3.043(5) 149(6) 2_566
O3 H3D Br1 0.83(5) 2.79(5) 3.436(4) 137(6) 2_566
O4 H4 O13 0.82 2.12 2.851(5) 149.0 2_666
O6 H6 O7 0.82 1.83 2.560(4) 147.9 .
O13 H13C O12 0.83(3) 2.142(16) 2.955(5) 168(4) 2_667
O13 H13D O10 0.82(4) 2.00(4) 2.807(5) 168(5) .
C15 H15 O6 0.93 2.57 3.320(5) 138.3 1_455
C17 H17B O11 0.96 2.54 3.194(6) 125.5 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
C6 C1 C2 O4 179.1(4) . . . .
Br1 C1 C2 O4 1.3(6) . . . .
C6 C1 C2 C3 -2.2(7) . . . .
Br1 C1 C2 C3 179.9(3) . . . .
C16 O5 C3 C4 65.1(6) . . . .
C16 O5 C3 C2 -118.0(4) . . . .
O4 C2 C3 C4 -179.8(4) . . . .
C1 C2 C3 C4 1.6(7) . . . .
O4 C2 C3 O5 3.3(6) . . . .
C1 C2 C3 O5 -175.3(4) . . . .
O5 C3 C4 O6 -1.5(7) . . . .
C2 C3 C4 O6 -178.3(4) . . . .
O5 C3 C4 C5 177.5(4) . . . .
C2 C3 C4 C5 0.7(7) . . . .
O6 C4 C5 C6 176.7(4) . . . .
C3 C4 C5 C6 -2.3(6) . . . .
O6 C4 C5 C9 -4.0(6) . . . .
C3 C4 C5 C9 177.0(4) . . . .
C7 O8 C6 C5 -4.9(6) . . . .
C7 O8 C6 C1 176.1(4) . . . .
C4 C5 C6 O8 -177.2(4) . . . .
C9 C5 C6 O8 3.4(6) . . . .
C4 C5 C6 C1 1.7(7) . . . .
C9 C5 C6 C1 -177.6(4) . . . .
C2 C1 C6 O8 179.6(4) . . . .
Br1 C1 C6 O8 -2.6(6) . . . .
C2 C1 C6 C5 0.6(7) . . . .
Br1 C1 C6 C5 178.4(3) . . . .
C6 C5 C9 O7 -178.8(4) . . . .
C4 C5 C9 O7 1.9(7) . . . .
C6 C5 C9 C8 1.2(6) . . . .
C4 C5 C9 C8 -178.1(4) . . . .
O7 C9 C8 C7 175.7(4) . . . .
C5 C9 C8 C7 -4.4(6) . . . .
O7 C9 C8 C10 -5.7(7) . . . .
C5 C9 C8 C10 174.3(4) . . . .
C9 C8 C7 O8 3.2(7) . . . .
C10 C8 C7 O8 -175.4(4) . . . .
C6 O8 C7 C8 1.5(7) . . . .
C7 C8 C10 C15 36.9(6) . . . .
C9 C8 C10 C15 -141.7(4) . . . .
C7 C8 C10 C11 -142.6(5) . . . .
C9 C8 C10 C11 38.8(6) . . . .
C15 C10 C11 C12 -3.0(6) . . . .
C8 C10 C11 C12 176.5(4) . . . .
C10 C11 C12 C13 -2.2(6) . . . .
C10 C11 C12 S1 176.8(3) . . . .
O11 S1 C12 C11 -4.9(4) . . . .
O10 S1 C12 C11 -125.0(3) . . . .
O12 S1 C12 C11 115.4(4) . . . .
O11 S1 C12 C13 174.2(3) . . . .
O10 S1 C12 C13 54.0(4) . . . .
O12 S1 C12 C13 -65.6(4) . . . .
C17 O9 C13 C14 -8.6(7) . . . .
C17 O9 C13 C12 171.4(4) . . . .
C11 C12 C13 O9 -174.7(4) . . . .
S1 C12 C13 O9 6.2(6) . . . .
C11 C12 C13 C14 5.2(7) . . . .
S1 C12 C13 C14 -173.8(3) . . . .
O9 C13 C14 C15 177.1(4) . . . .
C12 C13 C14 C15 -2.9(7) . . . .
C13 C14 C15 C10 -2.6(7) . . . .
C11 C10 C15 C14 5.4(7) . . . .
C8 C10 C15 C14 -174.1(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302654
