#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:29:41 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570058.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_1570058
loop_
_publ_author_name
'Hauk, Pascal'
'Mazan, Valérie'
'Gallou, Fabrice'
'Wencel-Delord, Joanna'
_publ_section_title
;
 Micellar catalysis: a green solution to enable undirected and mild C-H
 activation of (oligo)thiophenes at the challenging β-position.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12049
_journal_page_last               12055
_journal_paper_doi               10.1039/d3sc03708h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C16 H14 S2'
_chemical_formula_sum            'C16 H14 S2'
_chemical_formula_weight         270.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.93940(10)
_cell_length_b                   17.7242(4)
_cell_length_c                   25.3518(6)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.81
_cell_volume                     2655.45(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.939
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0321
_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)+(0.0424P)²+1.9257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5805
_reflns_number_total             6355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03708h2.cif
_cod_data_source_block           ephjwd220921
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570058.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570058
_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   0.928
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.6263(2) 0.06666(8) 0.37815(5) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.7467(3) 0.00138(8) 0.37485(7) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.880700 -0.002401 0.357450 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4105(2) -0.01838(8) 0.42363(5) 0.01953(19) Uani 1 1 d . . . . .
S1 S 0.62923(7) -0.07278(2) 0.40555(2) 0.03022(10) Uani 1 1 d . . . . .
C4 C 0.4265(2) 0.05453(8) 0.40633(5) 0.01953(19) Uani 1 1 d . . . . .
H4 H 0.319672 0.092835 0.412022 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2375(3) -0.05086(10) 0.45637(6) 0.0297(3) Uani 1 1 d . . . . .
H5A H 0.119925 -0.013149 0.460551 0.045 Uiso 1 1 calc R U . . .
H5B H 0.310571 -0.065068 0.491325 0.045 Uiso 1 1 calc R U . . .
H5C H 0.168879 -0.095594 0.438628 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6973(2) 0.14042(7) 0.35819(5) 0.0164(2) Uani 1 1 d . . . . .
C7 C 0.5946(2) 0.20755(7) 0.37247(5) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.470562 0.204955 0.393333 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6693(2) 0.27845(8) 0.35692(5) 0.0166(2) Uani 1 1 d . . . . .
C9 C 0.8496(2) 0.28096(8) 0.32518(6) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.902225 0.328255 0.313750 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9516(2) 0.21490(8) 0.31036(6) 0.0224(3) Uani 1 1 d . . . . .
H10 H 1.073838 0.217443 0.288950 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8772(2) 0.14515(8) 0.32644(5) 0.0195(3) Uani 1 1 d . . . . .
H11 H 0.948405 0.100384 0.315902 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5720(2) 0.34893(8) 0.37605(5) 0.0165(2) Uani 1 1 d . . . . .
C13 C 0.6677(2) 0.41842(8) 0.37164(6) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.796022 0.427545 0.353003 0.024 Uiso 1 1 calc R U . . .
S2 S 0.53058(6) 0.48732(2) 0.40343(2) 0.02247(9) Uani 1 1 d . . . . .
C14 C 0.3355(2) 0.42389(8) 0.42363(5) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.3765(2) 0.35319(8) 0.40565(5) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.285320 0.310744 0.411969 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1586(3) 0.44846(9) 0.45807(6) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.049561 0.407487 0.460827 0.040 Uiso 1 1 calc R U . . .
H16B H 0.079823 0.492965 0.442463 0.040 Uiso 1 1 calc R U . . .
H16C H 0.230411 0.461023 0.493463 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9548(2) 0.48759(7) 0.26122(5) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.8284(2) 0.44022(8) 0.22284(5) 0.0187(3) Uani 1 1 d . . . . .
H18 H 0.676542 0.450541 0.209368 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9468(2) 0.37858(8) 0.20729(6) 0.0184(3) Uani 1 1 d . . . . .
S3 S 1.21930(6) 0.37902(2) 0.24032(2) 0.02172(9) Uani 1 1 d . . . . .
C20 C 1.1700(2) 0.46059(8) 0.27376(6) 0.0203(3) Uani 1 1 d . . . . .
H20 H 1.279318 0.484365 0.298191 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8680(3) 0.31709(9) 0.17081(6) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.710517 0.326361 0.156902 0.043 Uiso 1 1 calc R U . . .
H21B H 0.878207 0.268952 0.189911 0.043 Uiso 1 1 calc R U . . .
H21C H 0.962970 0.315112 0.141370 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8585(2) 0.55518(7) 0.28499(5) 0.0167(2) Uani 1 1 d . . . . .
C23 C 0.6643(2) 0.58997(8) 0.26024(6) 0.0217(3) Uani 1 1 d . . . . .
H23 H 0.595850 0.570933 0.227452 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5713(3) 0.65214(9) 0.28333(6) 0.0255(3) Uani 1 1 d . . . . .
H24 H 0.440440 0.675644 0.266019 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6676(2) 0.68028(8) 0.33144(6) 0.0221(3) Uani 1 1 d . . . . .
H25 H 0.601779 0.722665 0.346939 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8617(2) 0.64646(7) 0.35730(5) 0.0166(2) Uani 1 1 d . . . . .
C27 C 0.9551(2) 0.58434(7) 0.33348(5) 0.0163(2) Uani 1 1 d . . . . .
H27 H 1.087231 0.561289 0.350544 0.020 Uiso 1 1 calc R U . . .
C28 C 0.9659(2) 0.67765(7) 0.40815(5) 0.0165(2) Uani 1 1 d . . . . .
C29 C 1.1868(2) 0.66776(8) 0.42805(6) 0.0207(3) Uani 1 1 d . . . . .
H29 H 1.291878 0.637466 0.411658 0.025 Uiso 1 1 calc R U . . .
S4 S 1.25159(6) 0.71659(2) 0.48617(2) 0.02466(9) Uani 1 1 d . . . . .
C30 C 0.9813(2) 0.75250(8) 0.48482(5) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.8484(2) 0.72651(8) 0.44149(5) 0.0179(3) Uani 1 1 d . . . . .
H31 H 0.693253 0.739478 0.434093 0.021 Uiso 1 1 calc R U . . .
C32 C 0.9150(3) 0.80532(9) 0.52680(6) 0.0246(3) Uani 1 1 d . . . . .
H32A H 0.990264 0.854037 0.523400 0.037 Uiso 1 1 calc R U . . .
H32B H 0.960886 0.783904 0.561875 0.037 Uiso 1 1 calc R U . . .
H32C H 0.750630 0.812545 0.522578 0.037 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 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'
S S 0.1246 0.1234 '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
C2 C1 C4 111.14(12) . . ?
C2 C1 C6 123.98(13) . . ?
C4 C1 C6 124.80(12) . . ?
C1 C2 S1 112.50(11) . . ?
C1 C2 H2 123.7 . . ?
S1 C2 H2 123.7 . . ?
C4 C3 C5 127.76(14) . . ?
C4 C3 S1 111.45(11) . . ?
C5 C3 S1 120.73(11) . . ?
C2 S1 C3 92.51(7) . . ?
C3 C4 C1 112.38(13) . . ?
C3 C4 H4 123.8 . . ?
C1 C4 H4 123.8 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.27(12) . . ?
C7 C6 C1 121.09(12) . . ?
C11 C6 C1 120.57(12) . . ?
C6 C7 C8 122.03(12) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 118.08(12) . . ?
C7 C8 C12 121.34(12) . . ?
C9 C8 C12 120.46(12) . . ?
C10 C9 C8 120.50(13) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.78(13) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 120.33(13) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C13 C12 C15 110.95(12) . . ?
C13 C12 C8 123.78(12) . . ?
C15 C12 C8 125.07(12) . . ?
C12 C13 S2 112.53(10) . . ?
C12 C13 H13 123.7 . . ?
S2 C13 H13 123.7 . . ?
C13 S2 C14 92.29(7) . . ?
C15 C14 C16 128.46(13) . . ?
C15 C14 S2 110.55(10) . . ?
C16 C14 S2 120.94(11) . . ?
C14 C15 C12 113.64(13) . . ?
C14 C15 H15 123.2 . . ?
C12 C15 H15 123.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 111.34(12) . . ?
C20 C17 C22 125.20(12) . . ?
C18 C17 C22 123.42(12) . . ?
C19 C18 C17 114.19(13) . . ?
C19 C18 H18 122.9 . . ?
C17 C18 H18 122.9 . . ?
C18 C19 C21 128.77(14) . . ?
C18 C19 S3 109.53(11) . . ?
C21 C19 S3 121.65(11) . . ?
C20 S3 C19 92.57(7) . . ?
C17 C20 S3 112.36(11) . . ?
C17 C20 H20 123.8 . . ?
S3 C20 H20 123.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.50(12) . . ?
C23 C22 C17 120.54(12) . . ?
C27 C22 C17 120.93(12) . . ?
C24 C23 C22 120.35(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.66(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.32(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 118.55(12) . . ?
C27 C26 C28 121.42(12) . . ?
C25 C26 C28 120.02(12) . . ?
C26 C27 C22 121.61(12) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C29 C28 C31 111.35(12) . . ?
C29 C28 C26 125.11(12) . . ?
C31 C28 C26 123.44(12) . . ?
C28 C29 S4 112.07(10) . . ?
C28 C29 H29 124.0 . . ?
S4 C29 H29 124.0 . . ?
C29 S4 C30 92.32(7) . . ?
C31 C30 C32 127.55(13) . . ?
C31 C30 S4 110.68(10) . . ?
C32 C30 S4 121.76(11) . . ?
C30 C31 C28 113.57(12) . . ?
C30 C31 H31 123.2 . . ?
C28 C31 H31 123.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C1 C2 1.3672(19) . ?
C1 C4 1.4612(19) . ?
C1 C6 1.4782(18) . ?
C2 S1 1.7114(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3709(19) . ?
C3 C5 1.499(2) . ?
C3 S1 1.7165(15) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4009(18) . ?
C6 C11 1.4031(18) . ?
C7 C8 1.4023(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4031(19) . ?
C8 C12 1.4784(18) . ?
C9 C10 1.3872(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.3655(19) . ?
C12 C15 1.4461(18) . ?
C13 S2 1.7132(14) . ?
C13 H13 0.9500 . ?
S2 C14 1.7285(15) . ?
C14 C15 1.3637(19) . ?
C14 C16 1.4965(19) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.3722(19) . ?
C17 C18 1.4383(18) . ?
C17 C22 1.4812(18) . ?
C18 C19 1.3778(19) . ?
C18 H18 0.9500 . ?
C19 C21 1.475(2) . ?
C19 S3 1.7463(15) . ?
S3 C20 1.7159(14) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3996(19) . ?
C22 C27 1.4023(18) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4024(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3970(18) . ?
C26 C28 1.4803(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.3687(19) . ?
C28 C31 1.4386(18) . ?
C29 S4 1.7192(14) . ?
C29 H29 0.9500 . ?
S4 C30 1.7242(15) . ?
C30 C31 1.3671(19) . ?
C30 C32 1.4992(19) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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
C4 C1 C2 S1 -1.13(16) . . . . ?
C6 C1 C2 S1 175.85(11) . . . . ?
C1 C2 S1 C3 0.49(13) . . . . ?
C4 C3 S1 C2 0.34(12) . . . . ?
C5 C3 S1 C2 -177.17(13) . . . . ?
C5 C3 C4 C1 176.26(14) . . . . ?
S1 C3 C4 C1 -1.03(15) . . . . ?
C2 C1 C4 C3 1.39(17) . . . . ?
C6 C1 C4 C3 -175.55(12) . . . . ?
C2 C1 C6 C7 -166.26(14) . . . . ?
C4 C1 C6 C7 10.3(2) . . . . ?
C2 C1 C6 C11 10.6(2) . . . . ?
C4 C1 C6 C11 -172.82(13) . . . . ?
C11 C6 C7 C8 -1.3(2) . . . . ?
C1 C6 C7 C8 175.63(12) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C6 C7 C8 C12 -174.75(12) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C12 C8 C9 C10 175.36(13) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C6 -0.2(2) . . . . ?
C7 C6 C11 C10 0.7(2) . . . . ?
C1 C6 C11 C10 -176.25(13) . . . . ?
C7 C8 C12 C13 165.73(14) . . . . ?
C9 C8 C12 C13 -10.3(2) . . . . ?
C7 C8 C12 C15 -8.7(2) . . . . ?
C9 C8 C12 C15 175.32(13) . . . . ?
C15 C12 C13 S2 1.29(15) . . . . ?
C8 C12 C13 S2 -173.81(10) . . . . ?
C12 C13 S2 C14 -0.42(12) . . . . ?
C13 S2 C14 C15 -0.62(11) . . . . ?
C13 S2 C14 C16 177.00(12) . . . . ?
C16 C14 C15 C12 -175.92(13) . . . . ?
S2 C14 C15 C12 1.48(15) . . . . ?
C13 C12 C15 C14 -1.81(17) . . . . ?
C8 C12 C15 C14 173.22(13) . . . . ?
C20 C17 C18 C19 0.47(17) . . . . ?
C22 C17 C18 C19 -177.58(12) . . . . ?
C17 C18 C19 C21 177.08(14) . . . . ?
C17 C18 C19 S3 -0.23(15) . . . . ?
C18 C19 S3 C20 -0.04(11) . . . . ?
C21 C19 S3 C20 -177.58(13) . . . . ?
C18 C17 C20 S3 -0.48(15) . . . . ?
C22 C17 C20 S3 177.53(10) . . . . ?
C19 S3 C20 C17 0.31(11) . . . . ?
C20 C17 C22 C23 162.51(14) . . . . ?
C18 C17 C22 C23 -19.7(2) . . . . ?
C20 C17 C22 C27 -19.5(2) . . . . ?
C18 C17 C22 C27 158.29(13) . . . . ?
C27 C22 C23 C24 0.3(2) . . . . ?
C17 C22 C23 C24 178.36(13) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C24 C25 C26 C28 178.88(13) . . . . ?
C25 C26 C27 C22 -0.5(2) . . . . ?
C28 C26 C27 C22 -179.20(12) . . . . ?
C23 C22 C27 C26 0.3(2) . . . . ?
C17 C22 C27 C26 -177.77(12) . . . . ?
C27 C26 C28 C29 21.7(2) . . . . ?
C25 C26 C28 C29 -156.98(14) . . . . ?
C27 C26 C28 C31 -162.23(13) . . . . ?
C25 C26 C28 C31 19.1(2) . . . . ?
C31 C28 C29 S4 0.08(15) . . . . ?
C26 C28 C29 S4 176.57(10) . . . . ?
C28 C29 S4 C30 -0.49(12) . . . . ?
C29 S4 C30 C31 0.78(11) . . . . ?
C29 S4 C30 C32 -178.76(12) . . . . ?
C32 C30 C31 C28 178.63(13) . . . . ?
S4 C30 C31 C28 -0.88(15) . . . . ?
C29 C28 C31 C30 0.52(17) . . . . ?
C26 C28 C31 C30 -176.04(12) . . . . ?
