#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:02:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128722.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_7128722
loop_
_publ_author_name
'Shibata, Takanori'
'Sekine, Ayato'
'Akino, Mika'
'Ito, Mamoru'
_publ_section_title
;
 Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for
 the synthesis of sulfur-containing polycyclic compounds.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9048
_journal_page_last               9051
_journal_paper_doi               10.1039/d1cc03226g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H22 O2 S'
_chemical_formula_sum            'C30 H22 O2 S'
_chemical_formula_weight         446.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.627(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.9234(7)
_cell_length_b                   21.4147(19)
_cell_length_c                   12.0958(10)
_cell_measurement_reflns_used    25050
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.90
_cell_volume                     2285.3(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.902
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1108P)²+1.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3764
_reflns_number_total             5212
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc03226g2.cif
_cod_data_source_block           191007_sekine_18diyne_Ni_pro_O2
_cod_depositor_comments
'Adding full bibliography for 7128722--7128724.cif.'
_cod_original_cell_volume        2285.2(3)
_cod_database_code               7128722
_shelxl_version_number           2014/6
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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
S1 S 0.18582(9) -0.03799(3) 0.30999(6) 0.0313(2) Uani 1 1 d . . . . .
O2 O 0.2051(3) -0.05403(11) 0.4272(2) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.1088(3) -0.08284(11) 0.2334(2) 0.0484(6) Uani 1 1 d . . . . .
C4 C 0.2724(3) 0.07532(13) 0.1733(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.4793(3) 0.09270(13) 0.0823(2) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.1353(3) 0.08202(14) 0.2260(2) 0.0311(6) Uani 1 1 d . . . . .
C7 C 0.2509(3) 0.16827(13) 0.0371(2) 0.0309(6) Uani 1 1 d . . . . .
C8 C 0.3265(3) 0.11388(13) 0.0977(2) 0.0300(6) Uani 1 1 d . . . . .
C9 C 0.4799(3) -0.07220(14) 0.3135(2) 0.0315(6) Uani 1 1 d . . . . .
C10 C 0.3853(3) 0.02541(13) 0.2058(2) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.0489(4) 0.13700(14) 0.2204(3) 0.0391(7) Uani 1 1 d . . . . .
H11 H 0.0751 0.1704 0.1780 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0896(3) 0.03406(13) 0.2923(2) 0.0303(6) Uani 1 1 d . . . . .
C13 C 0.3655(3) -0.02417(13) 0.2717(2) 0.0288(6) Uani 1 1 d . . . . .
C14 C 0.5163(3) 0.03886(13) 0.1470(2) 0.0297(6) Uani 1 1 d . . . . .
C15 C -0.0744(4) 0.14263(16) 0.2766(3) 0.0439(8) Uani 1 1 d . . . . .
H15 H -0.1301 0.1795 0.2710 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6501(4) 0.00743(15) 0.1402(3) 0.0355(7) Uani 1 1 d . . . . .
H16 H 0.6739 -0.0292 0.1802 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2974(4) 0.22906(15) 0.0632(3) 0.0400(7) Uani 1 1 d . . . . .
H17 H 0.3807 0.2361 0.1178 0.048 Uiso 1 1 calc R U . . .
C18 C -0.1160(4) 0.09395(16) 0.3414(3) 0.0414(8) Uani 1 1 d . . . . .
H18 H -0.1989 0.0982 0.3791 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2218(4) 0.27931(15) 0.0091(3) 0.0422(8) Uani 1 1 d . . . . .
H19 H 0.2535 0.3197 0.0289 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0342(4) 0.03958(15) 0.3494(3) 0.0355(7) Uani 1 1 d . . . . .
H20 H -0.0610 0.0067 0.3925 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4603(4) -0.13422(15) 0.2811(3) 0.0430(8) Uani 1 1 d . . . . .
H21 H 0.3746 -0.1464 0.2324 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5764(4) 0.11700(15) 0.0144(3) 0.0362(7) Uani 1 1 d . . . . .
H22 H 0.5511 0.1528 -0.0277 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1298(4) 0.15904(16) -0.0480(3) 0.0426(8) Uani 1 1 d . . . . .
H23 H 0.0982 0.1187 -0.0681 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7484(4) 0.03195(16) 0.0719(3) 0.0405(7) Uani 1 1 d . . . . .
H24 H 0.8391 0.0115 0.0671 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6069(4) -0.05555(16) 0.3890(3) 0.0407(7) Uani 1 1 d . . . . .
H25 H 0.6195 -0.0144 0.4131 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0985(4) 0.27018(15) -0.0749(3) 0.0404(7) Uani 1 1 d . . . . .
C27 C 0.7137(4) 0.08625(17) 0.0109(3) 0.0409(8) Uani 1 1 d . . . . .
H27 H 0.7822 0.1023 -0.0326 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0561(4) 0.20946(17) -0.1028(3) 0.0483(9) Uani 1 1 d . . . . .
H28 H -0.0241 0.2024 -0.1600 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0152(5) 0.32515(19) -0.1332(4) 0.0560(10) Uani 1 1 d . . . . .
H29A H 0.0606 0.3633 -0.1027 0.067 Uiso 1 1 calc R U . . .
H29B H 0.0210 0.3233 -0.2117 0.067 Uiso 1 1 calc R U . . .
H29C H -0.0891 0.3239 -0.1222 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7144(4) -0.09985(19) 0.4285(3) 0.0522(9) Uani 1 1 d . . . . .
H30 H 0.7996 -0.0879 0.4780 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6975(5) -0.1617(2) 0.3954(4) 0.0585(11) Uani 1 1 d . . . . .
C32 C 0.5695(5) -0.17805(18) 0.3218(4) 0.0573(10) Uani 1 1 d . . . . .
H32 H 0.5563 -0.2194 0.2991 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8144(7) -0.2100(3) 0.4395(6) 0.105(2) Uani 1 1 d . . . . .
H33A H 0.7843 -0.2500 0.4078 0.126 Uiso 1 1 calc R U . . .
H33B H 0.9108 -0.1986 0.4193 0.126 Uiso 1 1 calc R U . . .
H33C H 0.8226 -0.2122 0.5194 0.126 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
O3 S1 O2 116.72(16) . . ?
O3 S1 C13 108.01(14) . . ?
O2 S1 C13 108.62(15) . . ?
O3 S1 C12 109.26(15) . . ?
O2 S1 C12 108.17(14) . . ?
C13 S1 C12 105.49(14) . . ?
C8 C4 C6 129.0(3) . . ?
C8 C4 C10 108.5(3) . . ?
C6 C4 C10 122.2(2) . . ?
C22 C5 C14 121.6(3) . . ?
C22 C5 C8 129.3(3) . . ?
C14 C5 C8 109.1(2) . . ?
C12 C6 C11 115.9(3) . . ?
C12 C6 C4 120.6(3) . . ?
C11 C6 C4 123.3(3) . . ?
C17 C7 C23 118.3(3) . . ?
C17 C7 C8 121.7(3) . . ?
C23 C7 C8 120.0(3) . . ?
C4 C8 C5 108.9(3) . . ?
C4 C8 C7 128.5(3) . . ?
C5 C8 C7 122.7(2) . . ?
C21 C9 C25 119.1(3) . . ?
C21 C9 C13 121.1(3) . . ?
C25 C9 C13 119.8(3) . . ?
C13 C10 C4 125.3(3) . . ?
C13 C10 C14 128.0(3) . . ?
C4 C10 C14 106.6(2) . . ?
C15 C11 C6 121.4(3) . . ?
C15 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C20 C12 C6 122.8(3) . . ?
C20 C12 S1 115.0(2) . . ?
C6 C12 S1 122.2(2) . . ?
C10 C13 C9 126.9(3) . . ?
C10 C13 S1 119.4(2) . . ?
C9 C13 S1 113.7(2) . . ?
C16 C14 C5 120.0(3) . . ?
C16 C14 C10 133.0(3) . . ?
C5 C14 C10 106.8(2) . . ?
C11 C15 C18 120.8(3) . . ?
C11 C15 H15 119.6 . . ?
C18 C15 H15 119.6 . . ?
C14 C16 C24 118.5(3) . . ?
C14 C16 H16 120.8 . . ?
C24 C16 H16 120.8 . . ?
C19 C17 C7 121.0(3) . . ?
C19 C17 H17 119.5 . . ?
C7 C17 H17 119.5 . . ?
C20 C18 C15 119.6(3) . . ?
C20 C18 H18 120.2 . . ?
C15 C18 H18 120.2 . . ?
C17 C19 C26 120.8(3) . . ?
C17 C19 H19 119.6 . . ?
C26 C19 H19 119.6 . . ?
C18 C20 C12 119.4(3) . . ?
C18 C20 H20 120.3 . . ?
C12 C20 H20 120.3 . . ?
C32 C21 C9 119.7(3) . . ?
C32 C21 H21 120.2 . . ?
C9 C21 H21 120.2 . . ?
C5 C22 C27 118.1(3) . . ?
C5 C22 H22 120.9 . . ?
C27 C22 H22 120.9 . . ?
C28 C23 C7 120.4(3) . . ?
C28 C23 H23 119.8 . . ?
C7 C23 H23 119.8 . . ?
C27 C24 C16 121.4(3) . . ?
C27 C24 H24 119.3 . . ?
C16 C24 H24 119.3 . . ?
C30 C25 C9 120.4(3) . . ?
C30 C25 H25 119.8 . . ?
C9 C25 H25 119.8 . . ?
C28 C26 C19 117.8(3) . . ?
C28 C26 C29 121.5(3) . . ?
C19 C26 C29 120.7(3) . . ?
C24 C27 C22 120.4(3) . . ?
C24 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C23 C28 C26 121.7(3) . . ?
C23 C28 H28 119.2 . . ?
C26 C28 H28 119.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C25 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 C33 120.9(4) . . ?
C32 C31 C33 120.9(4) . . ?
C21 C32 C31 121.6(4) . . ?
C21 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
S1 O3 1.436(2) . ?
S1 O2 1.444(2) . ?
S1 C13 1.760(3) . ?
S1 C12 1.763(3) . ?
C4 C8 1.372(4) . ?
C4 C6 1.468(4) . ?
C4 C10 1.481(4) . ?
C5 C22 1.382(4) . ?
C5 C14 1.405(4) . ?
C5 C8 1.474(4) . ?
C6 C12 1.401(4) . ?
C6 C11 1.404(4) . ?
C7 C17 1.388(4) . ?
C7 C23 1.390(4) . ?
C7 C8 1.484(4) . ?
C9 C21 1.388(4) . ?
C9 C25 1.391(4) . ?
C9 C13 1.483(4) . ?
C10 C13 1.355(4) . ?
C10 C14 1.485(4) . ?
C11 C15 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C20 1.393(4) . ?
C14 C16 1.384(4) . ?
C15 C18 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.394(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C20 1.370(5) . ?
C18 H18 0.9300 . ?
C19 C26 1.395(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C32 1.389(5) . ?
C21 H21 0.9300 . ?
C22 C27 1.397(5) . ?
C22 H22 0.9300 . ?
C23 C28 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C27 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C30 1.383(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.382(5) . ?
C26 C29 1.509(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(6) . ?
C31 C33 1.509(6) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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
C8 C4 C6 C12 172.9(3) . . . . ?
C10 C4 C6 C12 -13.4(4) . . . . ?
C8 C4 C6 C11 -11.7(5) . . . . ?
C10 C4 C6 C11 162.0(3) . . . . ?
C6 C4 C8 C5 171.5(3) . . . . ?
C10 C4 C8 C5 -2.8(3) . . . . ?
C6 C4 C8 C7 -9.1(5) . . . . ?
C10 C4 C8 C7 176.6(3) . . . . ?
C22 C5 C8 C4 179.7(3) . . . . ?
C14 C5 C8 C4 2.1(3) . . . . ?
C22 C5 C8 C7 0.3(5) . . . . ?
C14 C5 C8 C7 -177.4(3) . . . . ?
C17 C7 C8 C4 108.3(4) . . . . ?
C23 C7 C8 C4 -71.5(4) . . . . ?
C17 C7 C8 C5 -72.4(4) . . . . ?
C23 C7 C8 C5 107.8(3) . . . . ?
C8 C4 C10 C13 -174.2(3) . . . . ?
C6 C4 C10 C13 11.0(4) . . . . ?
C8 C4 C10 C14 2.6(3) . . . . ?
C6 C4 C10 C14 -172.2(3) . . . . ?
C12 C6 C11 C15 -0.5(5) . . . . ?
C4 C6 C11 C15 -176.1(3) . . . . ?
C11 C6 C12 C20 0.3(5) . . . . ?
C4 C6 C12 C20 176.1(3) . . . . ?
C11 C6 C12 S1 -179.4(2) . . . . ?
C4 C6 C12 S1 -3.7(4) . . . . ?
O3 S1 C12 C20 83.3(3) . . . . ?
O2 S1 C12 C20 -44.8(3) . . . . ?
C13 S1 C12 C20 -160.9(2) . . . . ?
O3 S1 C12 C6 -97.0(3) . . . . ?
O2 S1 C12 C6 135.0(3) . . . . ?
C13 S1 C12 C6 18.9(3) . . . . ?
C4 C10 C13 C9 -174.7(3) . . . . ?
C14 C10 C13 C9 9.3(5) . . . . ?
C4 C10 C13 S1 8.5(4) . . . . ?
C14 C10 C13 S1 -167.6(2) . . . . ?
C21 C9 C13 C10 -115.6(4) . . . . ?
C25 C9 C13 C10 66.4(4) . . . . ?
C21 C9 C13 S1 61.5(4) . . . . ?
C25 C9 C13 S1 -116.6(3) . . . . ?
O3 S1 C13 C10 95.8(3) . . . . ?
O2 S1 C13 C10 -136.7(2) . . . . ?
C12 S1 C13 C10 -20.9(3) . . . . ?
O3 S1 C13 C9 -81.4(2) . . . . ?
O2 S1 C13 C9 46.1(3) . . . . ?
C12 S1 C13 C9 161.8(2) . . . . ?
C22 C5 C14 C16 -2.6(4) . . . . ?
C8 C5 C14 C16 175.3(3) . . . . ?
C22 C5 C14 C10 -178.3(3) . . . . ?
C8 C5 C14 C10 -0.4(3) . . . . ?
C13 C10 C14 C16 0.5(5) . . . . ?
C4 C10 C14 C16 -176.1(3) . . . . ?
C13 C10 C14 C5 175.4(3) . . . . ?
C4 C10 C14 C5 -1.3(3) . . . . ?
C6 C11 C15 C18 0.5(6) . . . . ?
C5 C14 C16 C24 2.7(4) . . . . ?
C10 C14 C16 C24 177.0(3) . . . . ?
C23 C7 C17 C19 2.5(5) . . . . ?
C8 C7 C17 C19 -177.3(3) . . . . ?
C11 C15 C18 C20 -0.2(6) . . . . ?
C7 C17 C19 C26 -1.4(6) . . . . ?
C15 C18 C20 C12 0.0(5) . . . . ?
C6 C12 C20 C18 -0.1(5) . . . . ?
S1 C12 C20 C18 179.7(3) . . . . ?
C25 C9 C21 C32 -1.9(5) . . . . ?
C13 C9 C21 C32 -179.9(3) . . . . ?
C14 C5 C22 C27 0.4(4) . . . . ?
C8 C5 C22 C27 -177.0(3) . . . . ?
C17 C7 C23 C28 -1.6(5) . . . . ?
C8 C7 C23 C28 178.3(3) . . . . ?
C14 C16 C24 C27 -0.6(5) . . . . ?
C21 C9 C25 C30 2.0(5) . . . . ?
C13 C9 C25 C30 -179.9(3) . . . . ?
C17 C19 C26 C28 -0.8(6) . . . . ?
C17 C19 C26 C29 179.4(3) . . . . ?
C16 C24 C27 C22 -1.6(5) . . . . ?
C5 C22 C27 C24 1.7(5) . . . . ?
C7 C23 C28 C26 -0.6(6) . . . . ?
C19 C26 C28 C23 1.7(6) . . . . ?
C29 C26 C28 C23 -178.5(4) . . . . ?
C9 C25 C30 C31 -1.0(6) . . . . ?
C25 C30 C31 C32 -0.2(7) . . . . ?
C25 C30 C31 C33 -179.4(5) . . . . ?
C9 C21 C32 C31 0.8(6) . . . . ?
C30 C31 C32 C21 0.3(7) . . . . ?
C33 C31 C32 C21 179.5(5) . . . . ?
