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#$Date: 2022-11-08 12:16:56 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106016.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_8106016
loop_
_publ_author_name
'Tan, Sang Loon'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of the 2:1 co-crystal
 2-[(2-carboxyphenyl)disulfanyl]benzoic acid -- 3-bromobenzoic acid,
 2(C14H10O4S2)⋅C7H5BrO2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1305
_journal_page_last               1308
_journal_paper_doi               10.1515/ncrs-2019-0489
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '2(C14 H10 O4 S2), C7 H5 Br O2'
_chemical_formula_sum            'C35 H25 Br O10 S4'
_chemical_formula_weight         813.69
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.4620(10)
_cell_angle_beta                 95.933(2)
_cell_angle_gamma                96.0080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9533(2)
_cell_length_b                   10.27180(10)
_cell_length_c                   20.6598(4)
_cell_measurement_reflns_used    19186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      4.4370
_cell_volume                     1618.11(5)
_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  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.424
_diffrn_reflns_theta_min         4.440
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.642
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0624
_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)+(0.0961P)²+5.9822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6431
_reflns_number_total             6729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0489_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106016
_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   0.673
_shelx_estimated_absorpt_t_max   0.817
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
Br1 Br 1.00883(7) 0.79638(5) 0.31164(3) 0.03747(17) Uani 1 1 d . . . . .
S1 S 0.78070(11) 0.40858(9) 0.26241(4) 0.01657(19) Uani 1 1 d . . . . .
S2 S 0.81477(12) 0.50631(8) 0.36235(4) 0.0170(2) Uani 1 1 d . . . . .
S3 S 0.53249(12) 0.89453(8) 0.74523(4) 0.0186(2) Uani 1 1 d . . . . .
S4 S 0.56038(12) 1.00647(9) 0.84254(4) 0.0184(2) Uani 1 1 d . . . . .
O1 O 0.7024(5) 0.5139(4) 0.00345(18) 0.0443(9) Uani 1 1 d . . . . .
O2 O 0.5582(5) 0.5877(4) 0.08759(19) 0.0389(8) Uani 1 1 d . . . . .
H2O H 0.477(10) 0.554(7) 0.060(4) 0.058 Uiso 1 1 d . U . . .
O3 O 0.7131(3) 0.3124(3) 0.12900(13) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.9000(4) 0.2621(3) 0.05612(13) 0.0223(6) Uani 1 1 d D . . . .
H4O H 0.810(4) 0.229(5) 0.030(2) 0.033 Uiso 1 1 d D U . . .
O5 O 0.7635(4) 0.6292(3) 0.48742(13) 0.0197(5) Uani 1 1 d . . . . .
O6 O 0.6687(4) 0.5222(3) 0.56240(13) 0.0204(5) Uani 1 1 d D . . . .
H6O H 0.646(7) 0.600(2) 0.579(3) 0.031 Uiso 1 1 d D U . . .
O7 O 0.5956(4) 0.7640(3) 0.62061(13) 0.0218(6) Uani 1 1 d . . . . .
O8 O 0.6849(4) 0.8689(3) 0.54466(14) 0.0242(6) Uani 1 1 d D . . . .
H8O H 0.711(7) 0.793(3) 0.527(3) 0.036 Uiso 1 1 d D U . . .
O9 O 0.6224(3) 1.1430(3) 0.97132(13) 0.0221(6) Uani 1 1 d . . . . .
O10 O 0.4344(4) 1.2113(3) 1.04050(14) 0.0250(6) Uani 1 1 d D . . . .
H10O H 0.520(5) 1.236(6) 1.070(2) 0.038 Uiso 1 1 d D U . . .
C1 C 0.6985(6) 0.5727(4) 0.0625(2) 0.0311(9) Uani 1 1 d . . . . .
C2 C 0.8582(6) 0.6280(4) 0.1091(2) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.8523(6) 0.6768(4) 0.1773(2) 0.0266(8) Uani 1 1 d . . . . .
H3 H 0.7471 0.6762 0.1953 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0049(6) 0.7261(4) 0.2178(2) 0.0289(9) Uani 1 1 d . . . . .
C5 C 1.1596(6) 0.7260(5) 0.1935(3) 0.0371(11) Uani 1 1 d . . . . .
H5 H 1.2634 0.7583 0.2227 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1593(7) 0.6770(5) 0.1244(3) 0.0408(11) Uani 1 1 d . . . . .
H6 H 1.2646 0.6771 0.1064 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0125(7) 0.6296(5) 0.0827(3) 0.0349(10) Uani 1 1 d . . . . .
H7 H 1.0142 0.5976 0.0358 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8611(5) 0.3092(3) 0.11679(17) 0.0150(7) Uani 1 1 d . . . . .
C9 C 1.0095(5) 0.3574(3) 0.16954(17) 0.0149(7) Uani 1 1 d . . . . .
C10 C 1.1742(5) 0.3543(4) 0.15098(19) 0.0188(7) Uani 1 1 d . . . . .
H10 H 1.1875 0.3249 0.1049 0.023 Uiso 1 1 calc R U . . .
C11 C 1.3176(5) 0.3933(4) 0.1986(2) 0.0221(8) Uani 1 1 d . . . . .
H11 H 1.4285 0.3909 0.1855 0.027 Uiso 1 1 calc R U . . .
C12 C 1.2966(5) 0.4360(4) 0.2659(2) 0.0208(7) Uani 1 1 d . . . . .
H12 H 1.3941 0.4613 0.2991 0.025 Uiso 1 1 calc R U . . .
C13 C 1.1350(5) 0.4420(4) 0.28533(18) 0.0193(7) Uani 1 1 d . . . . .
H13 H 1.1234 0.4726 0.3315 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9891(5) 0.4038(3) 0.23784(18) 0.0170(7) Uani 1 1 d . . . . .
C15 C 0.8289(5) 0.3753(4) 0.40607(18) 0.0170(7) Uani 1 1 d . . . . .
C16 C 0.8785(5) 0.2520(4) 0.37535(19) 0.0196(7) Uani 1 1 d . . . . .
H16 H 0.9071 0.2375 0.3309 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8864(5) 0.1499(4) 0.4093(2) 0.0236(8) Uani 1 1 d . . . . .
H17 H 0.9183 0.0658 0.3874 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8485(5) 0.1695(4) 0.4743(2) 0.0236(8) Uani 1 1 d . . . . .
H18 H 0.8550 0.0998 0.4973 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8005(5) 0.2931(4) 0.50569(19) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.7744 0.3072 0.5504 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7904(5) 0.3960(3) 0.47256(18) 0.0162(7) Uani 1 1 d . . . . .
C21 C 0.7398(5) 0.5266(4) 0.50773(17) 0.0170(7) Uani 1 1 d . . . . .
C22 C 0.6129(5) 0.8653(4) 0.59878(17) 0.0170(7) Uani 1 1 d . . . . .
C23 C 0.5550(5) 0.9938(4) 0.63122(19) 0.0186(7) Uani 1 1 d . . . . .
C24 C 0.5407(5) 1.0916(4) 0.59543(19) 0.0229(8) Uani 1 1 d . . . . .
H24 H 0.5715 1.0756 0.5513 0.027 Uiso 1 1 calc R U . . .
C25 C 0.4821(6) 1.2127(4) 0.6229(2) 0.0270(9) Uani 1 1 d . . . . .
H25 H 0.4758 1.2800 0.5984 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4336(6) 1.2337(4) 0.6860(2) 0.0285(9) Uani 1 1 d . . . . .
H26 H 0.3905 1.3150 0.7047 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4469(6) 1.1369(4) 0.7228(2) 0.0257(8) Uani 1 1 d . . . . .
H27 H 0.4129 1.1534 0.7664 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5088(5) 1.0165(4) 0.69696(18) 0.0193(7) Uani 1 1 d . . . . .
C29 C 0.3508(5) 1.0177(3) 0.86487(18) 0.0172(7) Uani 1 1 d . . . . .
C30 C 0.2067(5) 0.9649(4) 0.81789(19) 0.0191(7) Uani 1 1 d . . . . .
H30 H 0.2201 0.9236 0.7729 0.023 Uiso 1 1 calc R U . . .
C31 C 0.0434(5) 0.9719(4) 0.8360(2) 0.0219(8) Uani 1 1 d . . . . .
H31 H -0.0531 0.9357 0.8032 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0205(5) 1.0311(4) 0.9012(2) 0.0233(8) Uani 1 1 d . . . . .
H32 H -0.0911 1.0336 0.9136 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1622(5) 1.0868(4) 0.94836(19) 0.0197(7) Uani 1 1 d . . . . .
H33 H 0.1470 1.1286 0.9931 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3271(5) 1.0823(3) 0.93098(18) 0.0153(7) Uani 1 1 d . . . . .
C35 C 0.4743(5) 1.1469(3) 0.98236(18) 0.0159(7) 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'
Br Br -0.6763 1.2805 '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
C14 S1 S2 106.14(13) . .
C15 S2 S1 105.08(12) . .
C28 S3 S4 103.77(13) . .
C29 S4 S3 106.66(13) . .
C1 O2 H2O 111(5) . .
C8 O4 H4O 109(4) . .
C21 O6 H6O 107(4) . .
C22 O8 H8O 111(4) . .
C35 O10 H10O 112(4) . .
O1 C1 O2 122.6(5) . .
O1 C1 C2 121.1(4) . .
O2 C1 C2 116.3(4) . .
C3 C2 C7 121.3(4) . .
C3 C2 C1 120.3(4) . .
C7 C2 C1 118.4(4) . .
C4 C3 C2 117.3(4) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C5 C4 C3 122.7(4) . .
C5 C4 Br1 117.0(4) . .
C3 C4 Br1 120.2(3) . .
C4 C5 C6 117.9(5) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C7 C6 C5 121.3(5) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C2 119.4(5) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
O3 C8 O4 122.9(3) . .
O3 C8 C9 122.4(3) . .
O4 C8 C9 114.7(3) . .
C10 C9 C14 119.6(3) . .
C10 C9 C8 118.8(3) . .
C14 C9 C8 121.6(3) . .
C11 C10 C9 121.2(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 118.9(4) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C13 120.8(4) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C9 118.5(3) . .
C13 C14 S1 121.2(3) . .
C9 C14 S1 120.2(3) . .
C16 C15 C20 118.9(3) . .
C16 C15 S2 120.9(3) . .
C20 C15 S2 120.2(3) . .
C15 C16 C17 120.5(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.8(3) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 121.1(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C15 119.6(3) . .
C19 C20 C21 119.6(3) . .
C15 C20 C21 120.8(3) . .
O5 C21 O6 123.4(3) . .
O5 C21 C20 122.2(3) . .
O6 C21 C20 114.4(3) . .
O7 C22 O8 122.9(3) . .
O7 C22 C23 122.9(3) . .
O8 C22 C23 114.2(3) . .
C24 C23 C28 119.8(3) . .
C24 C23 C22 118.9(3) . .
C28 C23 C22 121.3(3) . .
C23 C24 C25 121.3(4) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C26 C25 C24 119.0(4) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 120.6(4) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C28 121.3(4) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C27 C28 C23 117.9(3) . .
C27 C28 S3 121.3(3) . .
C23 C28 S3 120.7(3) . .
C30 C29 C34 118.3(3) . .
C30 C29 S4 121.3(3) . .
C34 C29 S4 120.4(3) . .
C29 C30 C31 120.9(3) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 120.7(4) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 119.3(4) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C34 120.9(4) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C29 119.8(3) . .
C33 C34 C35 119.0(3) . .
C29 C34 C35 121.1(3) . .
O9 C35 O10 122.4(3) . .
O9 C35 C34 122.6(3) . .
O10 C35 C34 115.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.901(5) .
S1 C14 1.785(4) .
S1 S2 2.0512(12) .
S2 C15 1.793(4) .
S3 C28 1.786(4) .
S3 S4 2.0473(12) .
S4 C29 1.783(4) .
O1 C1 1.234(6) .
O2 C1 1.287(6) .
O2 H2O 0.81(8) .
O3 C8 1.231(5) .
O4 C8 1.315(4) .
O4 H4O 0.835(10) .
O5 C21 1.226(5) .
O6 C21 1.322(4) .
O6 H6O 0.836(10) .
O7 C22 1.228(5) .
O8 C22 1.314(5) .
O8 H8O 0.836(10) .
O9 C35 1.226(5) .
O10 C35 1.317(4) .
O10 H10O 0.836(10) .
C1 C2 1.484(7) .
C2 C3 1.388(6) .
C2 C7 1.394(7) .
C3 C4 1.376(6) .
C3 H3 0.9500 .
C4 C5 1.376(7) .
C5 C6 1.398(8) .
C5 H5 0.9500 .
C6 C7 1.349(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.479(5) .
C9 C10 1.404(5) .
C9 C14 1.412(5) .
C10 C11 1.385(5) .
C10 H10 0.9500 .
C11 C12 1.391(6) .
C11 H11 0.9500 .
C12 C13 1.389(5) .
C12 H12 0.9500 .
C13 C14 1.397(5) .
C13 H13 0.9500 .
C15 C16 1.394(5) .
C15 C20 1.411(5) .
C16 C17 1.394(5) .
C16 H16 0.9500 .
C17 C18 1.380(6) .
C17 H17 0.9500 .
C18 C19 1.395(5) .
C18 H18 0.9500 .
C19 C20 1.392(5) .
C19 H19 0.9500 .
C20 C21 1.486(5) .
C22 C23 1.477(5) .
C23 C24 1.386(5) .
C23 C28 1.417(5) .
C24 C25 1.391(6) .
C24 H24 0.9500 .
C25 C26 1.373(6) .
C25 H25 0.9500 .
C26 C27 1.390(6) .
C26 H26 0.9500 .
C27 C28 1.390(5) .
C27 H27 0.9500 .
C29 C30 1.395(5) .
C29 C34 1.414(5) .
C30 C31 1.392(6) .
C30 H30 0.9500 .
C31 C32 1.382(6) .
C31 H31 0.9500 .
C32 C33 1.387(6) .
C32 H32 0.9500 .
C33 C34 1.398(5) .
C33 H33 0.9500 .
C34 C35 1.480(5) .
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 C3 -170.9(4) . . . .
O2 C1 C2 C3 7.9(6) . . . .
O1 C1 C2 C7 9.1(6) . . . .
O2 C1 C2 C7 -172.1(4) . . . .
C7 C2 C3 C4 -0.3(6) . . . .
C1 C2 C3 C4 179.7(4) . . . .
C2 C3 C4 C5 -1.3(6) . . . .
C2 C3 C4 Br1 179.4(3) . . . .
C3 C4 C5 C6 1.8(7) . . . .
Br1 C4 C5 C6 -178.9(4) . . . .
C4 C5 C6 C7 -0.8(7) . . . .
C5 C6 C7 C2 -0.7(7) . . . .
C3 C2 C7 C6 1.3(6) . . . .
C1 C2 C7 C6 -178.7(4) . . . .
O3 C8 C9 C10 -178.0(3) . . . .
O4 C8 C9 C10 2.4(5) . . . .
O3 C8 C9 C14 3.3(5) . . . .
O4 C8 C9 C14 -176.4(3) . . . .
C14 C9 C10 C11 1.4(5) . . . .
C8 C9 C10 C11 -177.4(3) . . . .
C9 C10 C11 C12 0.1(6) . . . .
C10 C11 C12 C13 -1.2(6) . . . .
C11 C12 C13 C14 0.8(6) . . . .
C12 C13 C14 C9 0.6(5) . . . .
C12 C13 C14 S1 178.9(3) . . . .
C10 C9 C14 C13 -1.7(5) . . . .
C8 C9 C14 C13 177.1(3) . . . .
C10 C9 C14 S1 180.0(3) . . . .
C8 C9 C14 S1 -1.2(5) . . . .
S2 S1 C14 C13 9.5(3) . . . .
S2 S1 C14 C9 -172.3(2) . . . .
S1 S2 C15 C16 23.6(3) . . . .
S1 S2 C15 C20 -156.7(3) . . . .
C20 C15 C16 C17 1.3(6) . . . .
S2 C15 C16 C17 -178.9(3) . . . .
C15 C16 C17 C18 -1.2(6) . . . .
C16 C17 C18 C19 0.5(6) . . . .
C17 C18 C19 C20 0.0(6) . . . .
C18 C19 C20 C15 0.1(6) . . . .
C18 C19 C20 C21 -179.6(4) . . . .
C16 C15 C20 C19 -0.8(5) . . . .
S2 C15 C20 C19 179.5(3) . . . .
C16 C15 C20 C21 179.0(3) . . . .
S2 C15 C20 C21 -0.8(5) . . . .
C19 C20 C21 O5 164.0(4) . . . .
C15 C20 C21 O5 -15.8(6) . . . .
C19 C20 C21 O6 -15.7(5) . . . .
C15 C20 C21 O6 164.6(3) . . . .
O7 C22 C23 C24 -164.4(4) . . . .
O8 C22 C23 C24 15.8(5) . . . .
O7 C22 C23 C28 13.5(6) . . . .
O8 C22 C23 C28 -166.3(4) . . . .
C28 C23 C24 C25 0.2(6) . . . .
C22 C23 C24 C25 178.1(4) . . . .
C23 C24 C25 C26 -1.7(7) . . . .
C24 C25 C26 C27 1.7(7) . . . .
C25 C26 C27 C28 -0.2(7) . . . .
C26 C27 C28 C23 -1.3(6) . . . .
C26 C27 C28 S3 177.9(4) . . . .
C24 C23 C28 C27 1.3(6) . . . .
C22 C23 C28 C27 -176.6(4) . . . .
C24 C23 C28 S3 -177.9(3) . . . .
C22 C23 C28 S3 4.2(5) . . . .
S4 S3 C28 C27 -25.2(4) . . . .
S4 S3 C28 C23 154.0(3) . . . .
S3 S4 C29 C30 -4.7(3) . . . .
S3 S4 C29 C34 176.1(3) . . . .
C34 C29 C30 C31 -1.9(5) . . . .
S4 C29 C30 C31 178.8(3) . . . .
C29 C30 C31 C32 -0.2(6) . . . .
C30 C31 C32 C33 1.6(6) . . . .
C31 C32 C33 C34 -0.8(6) . . . .
C32 C33 C34 C29 -1.4(5) . . . .
C32 C33 C34 C35 178.0(3) . . . .
C30 C29 C34 C33 2.7(5) . . . .
S4 C29 C34 C33 -178.1(3) . . . .
C30 C29 C34 C35 -176.7(3) . . . .
S4 C29 C34 C35 2.6(5) . . . .
C33 C34 C35 O9 177.5(3) . . . .
C29 C34 C35 O9 -3.1(5) . . . .
C33 C34 C35 O10 -3.8(5) . . . .
C29 C34 C35 O10 175.6(3) . . . .
