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#$Date: 2022-07-11 10:47:10 +0300 (Mon, 11 Jul 2022) $
#$Revision: 276747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105671.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_8105671
loop_
_publ_author_name
'Tan, Sang Loon'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of the co-crystal
 2-[(2-carboxyphenyl)disulfanyl]benzoic acid -- 3-chlorobenzoic acid
 (2/1), C35H25ClO10S4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               436
_journal_paper_doi               10.1515/ncrs-2018-0442
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '2(C14 H10 O4 S2), C7 H5 Cl O2'
_chemical_formula_sum            'C35 H25 Cl O10 S4'
_chemical_formula_weight         769.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.632(2)
_cell_angle_beta                 96.082(2)
_cell_angle_gamma                96.053(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9798(2)
_cell_length_b                   10.2392(3)
_cell_length_c                   20.6956(4)
_cell_measurement_reflns_used    19905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9530
_cell_measurement_theta_min      4.4240
_cell_volume                     1619.14(7)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL2014/7 [3]'
_computing_structure_refinement  'SHELXL2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.055
_diffrn_reflns_theta_min         4.438
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6563
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+4.3830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6113
_reflns_number_total             6563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0442_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1619.13(7)
_cod_database_code               8105671
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.99576(11) 0.78924(9) 0.30664(4) 0.0374(2) Uani 1 1 d . . . . .
O1 O 0.7090(3) 0.5151(3) 0.00324(12) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.5573(3) 0.5863(3) 0.08599(13) 0.0342(5) Uani 1 1 d D . . . .
H2O H 0.480(8) 0.551(8) 0.054(3) 0.16(4) Uiso 1 1 d D . . . .
C1 C 0.6993(4) 0.5720(3) 0.06257(16) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.8567(4) 0.6284(3) 0.11016(16) 0.0244(6) Uani 1 1 d . . . . .
C3 C 0.8490(4) 0.6768(3) 0.17820(16) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.7429 0.6755 0.1951 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9988(4) 0.7269(3) 0.22069(16) 0.0285(7) Uani 1 1 d . . . . .
C5 C 1.1553(4) 0.7277(3) 0.19732(18) 0.0312(7) Uani 1 1 d . . . . .
H5 H 1.2571 0.7611 0.2276 0.037 Uiso 1 1 calc R U . . .
C6 C 1.1614(4) 0.6795(3) 0.12970(18) 0.0310(7) Uani 1 1 d . . . . .
H6 H 1.2680 0.6804 0.1132 0.037 Uiso 1 1 calc R U . . .
C7 C 1.0129(4) 0.6296(3) 0.08563(17) 0.0285(6) Uani 1 1 d . . . . .
H7 H 1.0175 0.5965 0.0390 0.034 Uiso 1 1 calc R U . . .
S1 S 0.78621(9) 0.40830(7) 0.26149(3) 0.02272(17) Uani 1 1 d . . . . .
S2 S 0.81972(9) 0.50572(7) 0.36157(3) 0.02302(17) Uani 1 1 d . . . . .
O3 O 0.7184(3) 0.3119(2) 0.12761(10) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.9046(3) 0.2609(2) 0.05497(10) 0.0246(4) Uani 1 1 d D . . . .
H4O H 0.817(4) 0.233(5) 0.0272(18) 0.056(14) Uiso 1 1 d D . . . .
O5 O 0.7639(3) 0.6263(2) 0.48620(10) 0.0248(4) Uani 1 1 d . . . . .
O6 O 0.6717(3) 0.5185(2) 0.56095(10) 0.0260(5) Uani 1 1 d D . . . .
H6O H 0.650(5) 0.5964(19) 0.5773(19) 0.037(11) Uiso 1 1 d D . . . .
C8 C 0.8664(4) 0.3090(3) 0.11575(13) 0.0192(5) Uani 1 1 d . . . . .
C9 C 1.0138(4) 0.3573(3) 0.16869(14) 0.0194(5) Uani 1 1 d . . . . .
C10 C 1.1782(4) 0.3535(3) 0.15064(14) 0.0222(6) Uani 1 1 d . . . . .
H10 H 1.1918 0.3223 0.1047 0.027 Uiso 1 1 calc R U . . .
C11 C 1.3216(4) 0.3944(3) 0.19857(15) 0.0253(6) Uani 1 1 d . . . . .
H11 H 1.4322 0.3925 0.1857 0.030 Uiso 1 1 calc R U . . .
C12 C 1.3005(4) 0.4381(3) 0.26537(15) 0.0247(6) Uani 1 1 d . . . . .
H12 H 1.3977 0.4642 0.2986 0.030 Uiso 1 1 calc R U . . .
C13 C 1.1398(4) 0.4443(3) 0.28459(14) 0.0233(6) Uani 1 1 d . . . . .
H13 H 1.1283 0.4760 0.3307 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9944(4) 0.4043(3) 0.23691(14) 0.0207(6) Uani 1 1 d . . . . .
C15 C 0.8330(4) 0.3744(3) 0.40463(14) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.8839(4) 0.2504(3) 0.37377(15) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.9135 0.2366 0.3296 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8916(4) 0.1483(3) 0.40669(16) 0.0291(7) Uani 1 1 d . . . . .
H17 H 0.9244 0.0644 0.3846 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8522(4) 0.1664(3) 0.47164(17) 0.0297(7) Uani 1 1 d . . . . .
H18 H 0.8585 0.0959 0.4942 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8031(4) 0.2894(3) 0.50334(16) 0.0271(6) Uani 1 1 d . . . . .
H19 H 0.7759 0.3026 0.5478 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7933(4) 0.3934(3) 0.47070(14) 0.0215(6) Uani 1 1 d . . . . .
C21 C 0.7417(4) 0.5228(3) 0.50620(14) 0.0213(6) Uani 1 1 d . . . . .
S3 S 0.53104(9) 0.89128(7) 0.74390(3) 0.02117(16) Uani 1 1 d . . . . .
S4 S 0.56090(9) 1.00475(7) 0.84118(3) 0.02130(16) Uani 1 1 d . . . . .
O7 O 0.5967(3) 0.7603(2) 0.61967(10) 0.0255(4) Uani 1 1 d . . . . .
O8 O 0.6858(3) 0.8659(2) 0.54392(11) 0.0305(5) Uani 1 1 d D . . . .
H8O H 0.708(6) 0.787(2) 0.529(2) 0.066(16) Uiso 1 1 d D . . . .
O9 O 0.6257(3) 1.1438(2) 0.96992(10) 0.0255(5) Uani 1 1 d . . . . .
O10 O 0.4396(3) 1.2103(2) 1.03995(10) 0.0299(5) Uani 1 1 d D . . . .
H10O H 0.532(3) 1.235(5) 1.0652(19) 0.057(14) Uiso 1 1 d D . . . .
C22 C 0.6135(4) 0.8625(3) 0.59818(14) 0.0212(6) Uani 1 1 d . . . . .
C23 C 0.5560(4) 0.9908(3) 0.63037(14) 0.0208(6) Uani 1 1 d . . . . .
C24 C 0.5439(4) 1.0907(3) 0.59503(15) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.5782 1.0759 0.5516 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4830(4) 1.2109(3) 0.62180(15) 0.0265(6) Uani 1 1 d . . . . .
H25 H 0.4757 1.2781 0.5972 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4331(4) 1.2311(3) 0.68499(16) 0.0272(6) Uani 1 1 d . . . . .
H26 H 0.3905 1.3128 0.7038 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4444(4) 1.1336(3) 0.72139(15) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.4080 1.1491 0.7645 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5084(4) 1.0133(3) 0.69551(14) 0.0203(6) Uani 1 1 d . . . . .
C29 C 0.3519(4) 1.0168(3) 0.86387(14) 0.0197(5) Uani 1 1 d . . . . .
C30 C 0.2075(4) 0.9642(3) 0.81723(14) 0.0223(6) Uani 1 1 d . . . . .
H30 H 0.2198 0.9220 0.7722 0.027 Uiso 1 1 calc R U . . .
C31 C 0.0457(4) 0.9726(3) 0.83558(15) 0.0245(6) Uani 1 1 d . . . . .
H31 H -0.0513 0.9372 0.8029 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0246(4) 1.0321(3) 0.90117(16) 0.0251(6) Uani 1 1 d . . . . .
H32 H -0.0863 1.0349 0.9138 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1658(4) 1.0873(3) 0.94788(15) 0.0229(6) Uani 1 1 d . . . . .
H33 H 0.1514 1.1295 0.9926 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3309(4) 1.0821(3) 0.93034(13) 0.0188(5) Uani 1 1 d . . . . .
C35 C 0.4784(4) 1.1473(3) 0.98131(13) 0.0194(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 O2 H2O 107(6) . .
O1 C1 O2 123.4(3) . .
O1 C1 C2 119.9(3) . .
O2 C1 C2 116.7(3) . .
C7 C2 C3 120.6(3) . .
C7 C2 C1 118.9(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 118.5(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 121.7(3) . .
C3 C4 Cl1 120.3(3) . .
C5 C4 Cl1 118.0(3) . .
C6 C5 C4 119.2(3) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 120.4(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 119.5(3) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
C14 S1 S2 106.35(10) . .
C15 S2 S1 105.15(10) . .
C8 O4 H4O 111(3) . .
C21 O6 H6O 107(3) . .
O3 C8 O4 122.5(3) . .
O3 C8 C9 122.5(2) . .
O4 C8 C9 115.0(2) . .
C10 C9 C14 119.1(3) . .
C10 C9 C8 118.8(2) . .
C14 C9 C8 122.1(3) . .
C11 C10 C9 121.3(3) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 118.9(3) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 121.0(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C9 118.9(3) . .
C13 C14 S1 121.0(2) . .
C9 C14 S1 120.0(2) . .
C16 C15 C20 118.5(3) . .
C16 C15 S2 120.9(2) . .
C20 C15 S2 120.6(2) . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.9(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 120.9(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C15 119.9(3) . .
C19 C20 C21 119.3(3) . .
C15 C20 C21 120.9(3) . .
O5 C21 O6 122.9(3) . .
O5 C21 C20 122.0(3) . .
O6 C21 C20 115.0(3) . .
C28 S3 S4 103.77(10) . .
C29 S4 S3 106.63(10) . .
C22 O8 H8O 106(4) . .
C35 O10 H10O 106(3) . .
O7 C22 O8 122.5(3) . .
O7 C22 C23 123.3(3) . .
O8 C22 C23 114.3(2) . .
C24 C23 C28 119.5(3) . .
C24 C23 C22 119.2(3) . .
C28 C23 C22 121.3(3) . .
C25 C24 C23 121.6(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C26 C25 C24 118.7(3) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C25 C26 C27 121.0(3) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 120.9(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C23 118.4(3) . .
C27 C28 S3 120.8(2) . .
C23 C28 S3 120.9(2) . .
C30 C29 C34 118.7(3) . .
C30 C29 S4 121.4(2) . .
C34 C29 S4 119.9(2) . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C30 120.6(3) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 C31 119.4(3) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 121.1(3) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C29 119.2(3) . .
C33 C34 C35 119.2(2) . .
C29 C34 C35 121.5(3) . .
O9 C35 O10 122.5(3) . .
O9 C35 C34 122.6(2) . .
O10 C35 C34 114.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C4 1.746(3) .
O1 C1 1.243(4) .
O2 C1 1.288(4) .
O2 H2O 0.843(10) .
C1 C2 1.483(4) .
C2 C7 1.395(4) .
C2 C3 1.389(4) .
C3 C4 1.378(4) .
C3 H3 0.9500 .
C4 C5 1.386(5) .
C5 C6 1.378(5) .
C5 H5 0.9500 .
C6 C7 1.386(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
S1 C14 1.790(3) .
S1 S2 2.0515(10) .
S2 C15 1.786(3) .
O3 C8 1.233(4) .
O4 C8 1.318(3) .
O4 H4O 0.835(10) .
O5 C21 1.229(4) .
O6 C21 1.323(3) .
O6 H6O 0.834(10) .
C8 C9 1.475(4) .
C9 C10 1.404(4) .
C9 C14 1.411(4) .
C10 C11 1.389(4) .
C10 H10 0.9500 .
C11 C12 1.383(4) .
C11 H11 0.9500 .
C12 C13 1.385(4) .
C12 H12 0.9500 .
C13 C14 1.398(4) .
C13 H13 0.9500 .
C15 C16 1.402(4) .
C15 C20 1.410(4) .
C16 C17 1.379(5) .
C16 H16 0.9500 .
C17 C18 1.387(5) .
C17 H17 0.9500 .
C18 C19 1.393(4) .
C18 H18 0.9500 .
C19 C20 1.393(4) .
C19 H19 0.9500 .
C20 C21 1.478(4) .
S3 C28 1.788(3) .
S3 S4 2.0487(9) .
S4 C29 1.789(3) .
O7 C22 1.230(4) .
O8 C22 1.322(4) .
O8 H8O 0.838(10) .
O9 C35 1.226(4) .
O10 C35 1.318(3) .
O10 H10O 0.837(10) .
C22 C23 1.469(4) .
C23 C24 1.396(4) .
C23 C28 1.413(4) .
C24 C25 1.386(4) .
C24 H24 0.9500 .
C25 C26 1.383(4) .
C25 H25 0.9500 .
C26 C27 1.390(4) .
C26 H26 0.9500 .
C27 C28 1.394(4) .
C27 H27 0.9500 .
C29 C30 1.392(4) .
C29 C34 1.417(4) .
C30 C31 1.390(4) .
C30 H30 0.9500 .
C31 C32 1.387(4) .
C31 H31 0.9500 .
C32 C33 1.379(4) .
C32 H32 0.9500 .
C33 C34 1.406(4) .
C33 H33 0.9500 .
C34 C35 1.477(4) .
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
O1 C1 C2 C7 6.9(4) . . . .
O2 C1 C2 C7 -172.7(3) . . . .
O1 C1 C2 C3 -171.9(3) . . . .
O2 C1 C2 C3 8.6(4) . . . .
C7 C2 C3 C4 0.5(4) . . . .
C1 C2 C3 C4 179.2(3) . . . .
C2 C3 C4 C5 -1.1(5) . . . .
C2 C3 C4 Cl1 179.9(2) . . . .
C3 C4 C5 C6 1.2(5) . . . .
Cl1 C4 C5 C6 -179.8(2) . . . .
C4 C5 C6 C7 -0.6(5) . . . .
C5 C6 C7 C2 -0.1(5) . . . .
C3 C2 C7 C6 0.1(5) . . . .
C1 C2 C7 C6 -178.7(3) . . . .
O3 C8 C9 C10 -178.4(3) . . . .
O4 C8 C9 C10 2.4(4) . . . .
O3 C8 C9 C14 2.9(4) . . . .
O4 C8 C9 C14 -176.3(2) . . . .
C14 C9 C10 C11 0.3(4) . . . .
C8 C9 C10 C11 -178.4(3) . . . .
C9 C10 C11 C12 0.8(5) . . . .
C10 C11 C12 C13 -1.5(5) . . . .
C11 C12 C13 C14 1.1(5) . . . .
C12 C13 C14 C9 0.1(4) . . . .
C12 C13 C14 S1 178.5(2) . . . .
C10 C9 C14 C13 -0.8(4) . . . .
C8 C9 C14 C13 177.9(3) . . . .
C10 C9 C14 S1 -179.2(2) . . . .
C8 C9 C14 S1 -0.6(4) . . . .
S2 S1 C14 C13 8.8(3) . . . .
S2 S1 C14 C9 -172.8(2) . . . .
S1 S2 C15 C16 24.1(3) . . . .
S1 S2 C15 C20 -156.2(2) . . . .
C20 C15 C16 C17 1.3(4) . . . .
S2 C15 C16 C17 -179.0(2) . . . .
C15 C16 C17 C18 -1.2(5) . . . .
C16 C17 C18 C19 0.5(5) . . . .
C17 C18 C19 C20 0.0(5) . . . .
C18 C19 C20 C15 0.2(5) . . . .
C18 C19 C20 C21 -179.6(3) . . . .
C16 C15 C20 C19 -0.8(4) . . . .
S2 C15 C20 C19 179.5(2) . . . .
C16 C15 C20 C21 179.0(3) . . . .
S2 C15 C20 C21 -0.7(4) . . . .
C19 C20 C21 O5 164.7(3) . . . .
C15 C20 C21 O5 -15.1(4) . . . .
C19 C20 C21 O6 -14.7(4) . . . .
C15 C20 C21 O6 165.5(3) . . . .
O7 C22 C23 C24 -165.4(3) . . . .
O8 C22 C23 C24 14.8(4) . . . .
O7 C22 C23 C28 12.8(4) . . . .
O8 C22 C23 C28 -167.0(3) . . . .
C28 C23 C24 C25 -1.2(5) . . . .
C22 C23 C24 C25 177.0(3) . . . .
C23 C24 C25 C26 -0.2(5) . . . .
C24 C25 C26 C27 0.4(5) . . . .
C25 C26 C27 C28 0.8(5) . . . .
C26 C27 C28 C23 -2.2(4) . . . .
C26 C27 C28 S3 177.3(2) . . . .
C24 C23 C28 C27 2.4(4) . . . .
C22 C23 C28 C27 -175.8(3) . . . .
C24 C23 C28 S3 -177.1(2) . . . .
C22 C23 C28 S3 4.6(4) . . . .
S4 S3 C28 C27 -26.6(3) . . . .
S4 S3 C28 C23 152.9(2) . . . .
S3 S4 C29 C30 -4.9(3) . . . .
S3 S4 C29 C34 175.7(2) . . . .
C34 C29 C30 C31 -1.4(4) . . . .
S4 C29 C30 C31 179.2(2) . . . .
C29 C30 C31 C32 -0.9(4) . . . .
C30 C31 C32 C33 2.1(4) . . . .
C31 C32 C33 C34 -1.1(4) . . . .
C32 C33 C34 C29 -1.2(4) . . . .
C32 C33 C34 C35 177.6(3) . . . .
C30 C29 C34 C33 2.5(4) . . . .
S4 C29 C34 C33 -178.2(2) . . . .
C30 C29 C34 C35 -176.3(3) . . . .
S4 C29 C34 C35 3.0(4) . . . .
C33 C34 C35 O9 178.2(3) . . . .
C29 C34 C35 O9 -3.0(4) . . . .
C33 C34 C35 O10 -2.2(4) . . . .
C29 C34 C35 O10 176.6(3) . . . .
