#------------------------------------------------------------------------------
#$Date: 2023-03-01 08:39:43 +0100 (Wed 01 de Mar de 2023) $
#$Revision: 281180 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131341.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_7131341
loop_
_publ_author_name
'Yamada, Manabu'
'Yoshizaki, Ruka'
'Uemura, Fumiya'
'Katagiri, Hiroshi'
'Kato, Sumio'
'Akimoto, Kazuhiko'
'Hamada, Fumio'
_publ_section_title
;
 Facile separation of cyclic aliphatic and aromatic vapors using
 crystalline thiacalixarene assemblies with preorganized channels.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2604
_journal_page_last               2607
_journal_paper_doi               10.1039/d2cc05647j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C36 H36 Br4 O4 S4, 0.63[C7H14]'
_chemical_formula_sum            'C40.41 H44.82 Br4 O4 S4'
_chemical_formula_weight         1042.38
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.1921(6)
_cell_length_b                   31.1921(6)
_cell_length_c                   24.1196(5)
_cell_measurement_reflns_used    28801
_cell_measurement_temperature    223
_cell_measurement_theta_max      26.1960
_cell_measurement_theta_min      2.1840
_cell_volume                     20323.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.847
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9419
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methylcyclohexane and chloroform (= 1:1 v/v)'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+62.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3425
_reflns_number_total             4691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05647j2.cif
_cod_data_source_block           20201104_yamada_no3_-50__sq
_cod_original_cell_volume        20323.1(9)
_cod_database_code               7131341
_shelx_shelxl_version_number     2018/3
_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   0.313
_shelx_estimated_absorpt_t_max   0.313
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.588
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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 0.07264(2) 0.28541(2) 0.79942(2) 0.07762(16) Uani 1 1 d . . . . .
Br2 Br 0.36966(2) 0.52690(2) 0.52799(2) 0.08037(16) Uani 1 1 d . . . . .
S1 S 0.05503(4) 0.333333 0.583333 0.0582(3) Uani 1 2 d S T P . .
S2 S 0.23376(3) 0.43957(4) 0.69589(4) 0.0599(3) Uani 1 1 d . . . . .
S3 S 0.30713(4) 0.333333 0.583333 0.0628(4) Uani 1 2 d S T P . .
C1 C 0.10114(12) 0.32519(13) 0.73551(14) 0.0520(8) Uani 1 1 d . . . . .
C2 C 0.07335(12) 0.31545(12) 0.68790(14) 0.0507(8) Uani 1 1 d . . . . .
H2 H 0.040204 0.289707 0.687296 0.061 Uiso 1 1 calc R U . . .
C3 C 0.09459(11) 0.34386(12) 0.64088(13) 0.0460(8) Uani 1 1 d . . . . .
C4 C 0.14412(11) 0.38161(11) 0.64118(13) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.17181(11) 0.39017(12) 0.68969(13) 0.0467(8) Uani 1 1 d . . . . .
C6 C 0.15012(12) 0.36237(13) 0.73695(14) 0.0518(8) Uani 1 1 d . . . . .
H6 H 0.168617 0.368781 0.769759 0.062 Uiso 1 1 calc R U . . .
O1 O 0.16557(8) 0.40849(8) 0.59429(9) 0.0517(6) Uani 1 1 d . . . . .
C7 C 0.16357(16) 0.45331(15) 0.58905(18) 0.0731(11) Uani 1 1 d . . . . .
H7 H 0.180354 0.475324 0.620478 0.088 Uiso 1 1 calc R U . . .
H7A H 0.129092 0.445824 0.588395 0.088 Uiso 1 1 calc R U . . .
C8 C 0.18951(19) 0.47810(18) 0.5347(2) 0.0936(14) Uani 1 1 d . . . . .
H8 H 0.223912 0.485395 0.536053 0.112 Uiso 1 1 calc R U . . .
H8A H 0.173059 0.455173 0.503878 0.112 Uiso 1 1 calc R U . . .
C9 C 0.1888(3) 0.5241(2) 0.5246(3) 0.145(2) Uani 1 1 d . . . . .
H9 H 0.155178 0.517946 0.528336 0.217 Uiso 1 1 calc R U . . .
H9A H 0.200706 0.535922 0.487414 0.217 Uiso 1 1 calc R U . . .
H9B H 0.209938 0.548974 0.551344 0.217 Uiso 1 1 calc R U . . .
C10 C 0.32913(12) 0.47031(14) 0.57175(14) 0.0544(9) Uani 1 1 d . . . . .
C11 C 0.32999(12) 0.42738(14) 0.56331(14) 0.0560(9) Uani 1 1 d . . . . .
H11 H 0.351825 0.426586 0.537017 0.067 Uiso 1 1 calc R U . . .
C12 C 0.29886(11) 0.38489(13) 0.59328(14) 0.0505(8) Uani 1 1 d . . . . .
C13 C 0.26687(10) 0.38636(12) 0.63338(13) 0.0461(8) Uani 1 1 d . . . . .
C14 C 0.26643(11) 0.43069(12) 0.64139(13) 0.0477(8) Uani 1 1 d . . . . .
C15 C 0.29744(11) 0.47247(13) 0.61020(14) 0.0522(8) Uani 1 1 d . . . . .
H15 H 0.296822 0.502035 0.615303 0.063 Uiso 1 1 calc R U . . .
O2 O 0.23546(8) 0.34512(9) 0.66277(9) 0.0522(5) Uani 1 1 d D . . . .
C16A C 0.2528(3) 0.3292(4) 0.7102(3) 0.065(3) Uani 0.635(13) 1 d D . P A 1
H16A H 0.275411 0.358216 0.732119 0.079 Uiso 0.635(13) 1 calc R U P A 1
H16B H 0.271321 0.313458 0.696890 0.079 Uiso 0.635(13) 1 calc R U P A 1
C17A C 0.2109(3) 0.2932(3) 0.7467(3) 0.076(3) Uani 0.635(13) 1 d D . P A 1
H17A H 0.224327 0.280184 0.774538 0.091 Uiso 0.635(13) 1 calc R U P A 1
H17B H 0.197356 0.311255 0.766428 0.091 Uiso 0.635(13) 1 calc R U P A 1
C18A C 0.1694(4) 0.2503(5) 0.7164(6) 0.089(4) Uani 0.635(13) 1 d D . P A 1
H18A H 0.158589 0.262636 0.685641 0.134 Uiso 0.635(13) 1 calc R U P A 1
H18B H 0.141936 0.231939 0.741571 0.134 Uiso 0.635(13) 1 calc R U P A 1
H18C H 0.180953 0.228690 0.702362 0.134 Uiso 0.635(13) 1 calc R U P A 1
C16B C 0.2566(6) 0.3482(4) 0.7173(4) 0.070(5) Uani 0.365(13) 1 d D . P A 2
H16C H 0.245335 0.364074 0.744058 0.085 Uiso 0.365(13) 1 calc R U P A 2
H16D H 0.292894 0.366556 0.715990 0.085 Uiso 0.365(13) 1 calc R U P A 2
C17B C 0.2373(5) 0.2946(4) 0.7319(7) 0.094(5) Uani 0.365(13) 1 d D . P A 2
H17C H 0.250778 0.280576 0.705448 0.113 Uiso 0.365(13) 1 calc R U P A 2
H17D H 0.249611 0.292974 0.768811 0.113 Uiso 0.365(13) 1 calc R U P A 2
C18B C 0.1817(6) 0.2630(6) 0.7320(13) 0.109(9) Uani 0.365(13) 1 d D . P A 2
H18D H 0.167875 0.275726 0.759069 0.163 Uiso 0.365(13) 1 calc R U P A 2
H18E H 0.172286 0.229183 0.741344 0.163 Uiso 0.365(13) 1 calc R U P A 2
H18F H 0.169003 0.263748 0.695443 0.163 Uiso 0.365(13) 1 calc R U P A 2
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'
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
_geom_angle_publ_flag
C3 S1 C3 105.88(19) . 16 ?
C14 S2 C5 105.29(14) . . ?
C12 S3 C12 106.1(2) 16 . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 Br1 119.7(3) . . ?
C6 C1 Br1 119.2(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 S1 117.1(2) . . ?
C4 C3 S1 122.2(3) . . ?
O1 C4 C3 120.5(3) . . ?
O1 C4 C5 120.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 S2 116.9(2) . . ?
C4 C5 S2 122.4(3) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 O1 C7 115.1(2) . . ?
O1 C7 C8 107.3(3) . . ?
O1 C7 H7 110.2 . . ?
C8 C7 H7 110.2 . . ?
O1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
H7 C7 H7A 108.5 . . ?
C9 C8 C7 111.9(5) . . ?
C9 C8 H8 109.2 . . ?
C7 C8 H8 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
H8 C8 H8A 107.9 . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C10 C15 120.8(3) . . ?
C11 C10 Br2 119.9(3) . . ?
C15 C10 Br2 119.2(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 S3 116.5(2) . . ?
C13 C12 S3 123.5(3) . . ?
O2 C13 C14 120.1(3) . . ?
O2 C13 C12 120.9(3) . . ?
C14 C13 C12 118.9(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 S2 116.1(3) . . ?
C13 C14 S2 123.2(3) . . ?
C10 C15 C14 119.7(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C13 O2 C16B 108.7(5) . . ?
C13 O2 C16A 121.2(4) . . ?
O2 C16A C17A 112.5(6) . . ?
O2 C16A H16A 109.1 . . ?
C17A C16A H16A 109.1 . . ?
O2 C16A H16B 109.1 . . ?
C17A C16A H16B 109.1 . . ?
H16A C16A H16B 107.8 . . ?
C18A C17A C16A 114.6(8) . . ?
C18A C17A H17A 108.6 . . ?
C16A C17A H17A 108.6 . . ?
C18A C17A H17B 108.6 . . ?
C16A C17A H17B 108.6 . . ?
H17A C17A H17B 107.6 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O2 C16B C17B 102.8(8) . . ?
O2 C16B H16C 111.2 . . ?
C17B C16B H16C 111.2 . . ?
O2 C16B H16D 111.2 . . ?
C17B C16B H16D 111.2 . . ?
H16C C16B H16D 109.1 . . ?
C18B C17B C16B 114.6(8) . . ?
C18B C17B H17C 108.6 . . ?
C16B C17B H17C 108.6 . . ?
C18B C17B H17D 108.6 . . ?
C16B C17B H17D 108.6 . . ?
H17C C17B H17D 107.6 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.898(4) . ?
Br2 C10 1.896(4) . ?
S1 C3 1.775(3) . ?
S1 C3 1.775(3) 16 ?
S2 C14 1.768(3) . ?
S2 C5 1.776(3) . ?
S3 C12 1.768(3) 16 ?
S3 C12 1.768(3) . ?
C1 C2 1.378(5) . ?
C1 C6 1.381(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.398(4) . ?
C4 O1 1.367(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.387(5) . ?
C6 H6 0.9400 . ?
O1 C7 1.436(4) . ?
C7 C8 1.531(6) . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C8 C9 1.468(7) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.368(5) . ?
C10 C15 1.382(5) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.407(4) . ?
C13 O2 1.363(4) . ?
C13 C14 1.403(5) . ?
C14 C15 1.393(5) . ?
C15 H15 0.9400 . ?
O2 C16B 1.454(5) . ?
O2 C16A 1.454(5) . ?
C16A C17A 1.508(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C17A C18A 1.508(7) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C16B C17B 1.508(7) . ?
C16B H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C17B C18B 1.508(7) . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
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
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(5) . . . . ?
Br1 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 S1 -173.9(2) . . . . ?
C3 S1 C3 C2 -127.5(3) 16 . . . ?
C3 S1 C3 C4 57.5(2) 16 . . . ?
C2 C3 C4 O1 177.7(3) . . . . ?
S1 C3 C4 O1 -7.5(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
S1 C3 C4 C5 174.8(2) . . . . ?
O1 C4 C5 C6 -179.1(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
O1 C4 C5 S2 6.3(4) . . . . ?
C3 C4 C5 S2 -176.0(2) . . . . ?
C14 S2 C5 C6 128.3(3) . . . . ?
C14 S2 C5 C4 -56.9(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
Br1 C1 C6 C5 177.2(2) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
S2 C5 C6 C1 176.5(2) . . . . ?
C3 C4 O1 C7 92.7(4) . . . . ?
C5 C4 O1 C7 -89.7(4) . . . . ?
C4 O1 C7 C8 179.7(3) . . . . ?
O1 C7 C8 C9 178.9(5) . . . . ?
C15 C10 C11 C12 0.1(5) . . . . ?
Br2 C10 C11 C12 -177.1(2) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C10 C11 C12 S3 -174.5(3) . . . . ?
C12 S3 C12 C11 -133.2(3) 16 . . . ?
C12 S3 C12 C13 53.8(2) 16 . . . ?
C11 C12 C13 O2 179.0(3) . . . . ?
S3 C12 C13 O2 -8.2(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
S3 C12 C13 C14 174.1(2) . . . . ?
O2 C13 C14 C15 -178.1(3) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
O2 C13 C14 S2 10.2(4) . . . . ?
C12 C13 C14 S2 -172.0(2) . . . . ?
C5 S2 C14 C15 133.5(2) . . . . ?
C5 S2 C14 C13 -54.5(3) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
Br2 C10 C15 C14 178.1(2) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
S2 C14 C15 C10 171.5(2) . . . . ?
C14 C13 O2 C16B -81.4(8) . . . . ?
C12 C13 O2 C16B 100.9(8) . . . . ?
C14 C13 O2 C16A -102.3(6) . . . . ?
C12 C13 O2 C16A 80.0(6) . . . . ?
C13 O2 C16A C17A 162.6(6) . . . . ?
O2 C16A C17A C18A 50.2(16) . . . . ?
C13 O2 C16B C17B -149.7(9) . . . . ?
O2 C16B C17B C18B -58(2) . . . . ?
