#------------------------------------------------------------------------------
#$Date: 2024-10-25 00:10:41 +0200 (Fri 25 de Oct de 2024) $
#$Revision: 295609 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572942.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_1572942
loop_
_publ_author_name
'Stühler, Merlin R.'
'Kreische, Marie'
'Fornacon-Wood, Christoph'
'Rupf, Susanne M.'
'Langer, Robert'
'Plajer, Alex Johannes'
_publ_section_title
;
 Monomer centred selectivity guidelines in sulfurated ring-opening
 copolymerisations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05858E
_journal_year                    2024
_chemical_formula_moiety         'C11 H10 O2 S2'
_chemical_formula_sum            'C11 H10 O2 S2'
_chemical_formula_weight         238.31
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.902(2)
_cell_angle_beta                 99.837(2)
_cell_angle_gamma                110.120(2)
_cell_formula_units_Z            4
_cell_length_a                   8.5111(3)
_cell_length_b                   11.2673(4)
_cell_length_c                   12.0154(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.48
_cell_volume                     1062.56(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.931
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8909.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method 'recrystallization from ethyl acetate'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0381
_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)+(0.0264P)²+1.5643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3404
_reflns_number_total             4349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05858e2.cif
_cod_data_source_block           p-1
_cod_database_code               1572942
_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_max   0.938
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C16(H16), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.80198(8) 0.45194(6) 0.66277(5) 0.02295(15) Uani 1 1 d . . . . .
S2 S 0.67219(9) 0.35130(6) 0.42530(5) 0.02564(16) Uani 1 1 d . . . . .
S3 S 0.21359(9) 0.79262(6) 0.83354(5) 0.02501(16) Uani 1 1 d . . . . .
S4 S 0.32037(9) 0.76539(7) 1.07417(6) 0.02900(17) Uani 1 1 d . . . . .
O1 O 0.5271(2) 0.79761(17) 0.92328(16) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.2698(2) 0.12749(18) 0.63381(16) 0.0287(4) Uani 1 1 d . . . . .
O3 O 0.4839(2) 0.28876(17) 0.58695(16) 0.0244(4) Uani 1 1 d . . . . .
O4 O 0.7414(2) 0.74793(19) 0.87464(17) 0.0323(5) Uani 1 1 d . . . . .
C1 C 0.6911(3) 0.1950(2) 0.6013(2) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.4646(3) 0.5856(2) 0.8746(2) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.5459(3) 0.1094(2) 0.6294(2) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.4146(3) 0.1683(2) 0.6195(2) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.5371(3) -0.0106(2) 0.6595(2) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.436557 -0.068799 0.678792 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5969(3) 0.7130(2) 0.8887(2) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.1702(3) 0.4908(3) 0.8917(2) 0.0273(6) Uani 1 1 d . . . . .
H7 H 0.068267 0.497587 0.908303 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8358(3) 0.1644(3) 0.6024(2) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.936231 0.223258 0.583525 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3173(3) 0.5960(2) 0.8996(2) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.4744(4) 0.4700(2) 0.8420(2) 0.0255(6) Uani 1 1 d . . . . .
H10 H 0.576697 0.463832 0.825380 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7683(3) 0.5227(2) 0.4508(2) 0.0237(5) Uani 1 1 d . . . . .
H11A H 0.890329 0.550262 0.445665 0.028 Uiso 1 1 calc R U . . .
H11B H 0.711417 0.563266 0.392517 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7505(3) 0.5637(2) 0.5679(2) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.629373 0.555667 0.566110 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8280(4) 0.0440(3) 0.6321(2) 0.0272(6) Uani 1 1 d . . . . .
H13 H 0.924862 0.019942 0.633239 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6600(3) 0.3155(2) 0.5720(2) 0.0217(5) Uani 1 1 d . . . . .
C15 C 0.3481(3) 0.7330(2) 0.9309(2) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.6811(4) -0.0421(3) 0.6604(2) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.679490 -0.123680 0.680503 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8646(3) 0.6986(2) 0.6082(2) 0.0264(6) Uani 1 1 d . . . . .
H17A H 0.850242 0.718778 0.684595 0.040 Uiso 1 1 calc R U . . .
H17B H 0.833818 0.756794 0.556479 0.040 Uiso 1 1 calc R U . . .
H17C H 0.983610 0.707525 0.609614 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1293(4) 1.0003(3) 0.8801(2) 0.0293(6) Uani 1 1 d . . . . .
H18A H 0.155355 1.030875 0.807155 0.044 Uiso 1 1 calc R U . . .
H18B H 0.146140 1.072479 0.933146 0.044 Uiso 1 1 calc R U . . .
H18C H 0.010637 0.942565 0.869380 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3279(4) 0.3639(3) 0.8347(2) 0.0304(6) Uani 1 1 d . . . . .
H19 H 0.329469 0.282862 0.813209 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1788(4) 0.3747(3) 0.8584(2) 0.0314(6) Uani 1 1 d . . . . .
H20 H 0.079959 0.300603 0.851741 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2458(4) 0.9309(3) 0.9274(2) 0.0286(6) Uani 1 1 d . . . . .
H21 H 0.366722 0.989496 0.935689 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2159(4) 0.8800(3) 1.0409(2) 0.0312(6) Uani 1 1 d . . . . .
H22A H 0.092034 0.839084 1.038736 0.037 Uiso 1 1 calc R U . . .
H22B H 0.261024 0.950879 1.100842 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'
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'
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
C14 S1 C12 93.39(12) . . ?
C11 S2 C14 97.51(12) . . ?
C15 S3 C21 94.47(12) . . ?
C22 S4 C15 97.32(12) . . ?
C6 O1 C15 110.94(19) . . ?
C4 O3 C14 111.12(19) . . ?
C3 C1 C8 121.1(2) . . ?
C3 C1 C14 109.2(2) . . ?
C8 C1 C14 129.7(2) . . ?
C9 C2 C6 108.5(2) . . ?
C9 C2 C10 122.2(2) . . ?
C10 C2 C6 129.2(2) . . ?
C1 C3 C4 108.5(2) . . ?
C1 C3 C5 122.0(2) . . ?
C5 C3 C4 129.5(2) . . ?
O2 C4 O3 121.2(2) . . ?
O2 C4 C3 131.0(2) . . ?
O3 C4 C3 107.8(2) . . ?
C3 C5 H5 121.4 . . ?
C3 C5 C16 117.2(2) . . ?
C16 C5 H5 121.4 . . ?
O1 C6 C2 107.8(2) . . ?
O4 C6 O1 121.1(2) . . ?
O4 C6 C2 131.1(2) . . ?
C9 C7 H7 121.6 . . ?
C9 C7 C20 116.8(3) . . ?
C20 C7 H7 121.6 . . ?
C1 C8 H8 121.3 . . ?
C1 C8 C13 117.3(2) . . ?
C13 C8 H8 121.3 . . ?
C2 C9 C7 121.2(2) . . ?
C2 C9 C15 109.1(2) . . ?
C7 C9 C15 129.6(2) . . ?
C2 C10 H10 121.6 . . ?
C19 C10 C2 116.9(3) . . ?
C19 C10 H10 121.6 . . ?
S2 C11 H11A 109.7 . . ?
S2 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 S2 109.80(18) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
S1 C12 H12 108.9 . . ?
C11 C12 S1 105.98(17) . . ?
C11 C12 H12 108.9 . . ?
C17 C12 S1 110.96(18) . . ?
C17 C12 C11 113.1(2) . . ?
C17 C12 H12 108.9 . . ?
C8 C13 H13 119.3 . . ?
C8 C13 C16 121.3(3) . . ?
C16 C13 H13 119.3 . . ?
S1 C14 S2 108.08(13) . . ?
O3 C14 S1 110.33(16) . . ?
O3 C14 S2 108.25(16) . . ?
O3 C14 C1 103.33(19) . . ?
C1 C14 S1 113.19(18) . . ?
C1 C14 S2 113.49(17) . . ?
S3 C15 S4 108.17(13) . . ?
O1 C15 S3 110.31(17) . . ?
O1 C15 S4 108.62(16) . . ?
O1 C15 C9 103.61(19) . . ?
C9 C15 S3 111.61(18) . . ?
C9 C15 S4 114.41(18) . . ?
C5 C16 C13 121.0(3) . . ?
C5 C16 H16 119.5 . . ?
C13 C16 H16 119.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
C10 C19 H19 119.6 . . ?
C10 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C7 C20 H20 119.0 . . ?
C19 C20 C7 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
S3 C21 H21 109.0 . . ?
C18 C21 S3 110.9(2) . . ?
C18 C21 H21 109.0 . . ?
C18 C21 C22 113.5(2) . . ?
C22 C21 S3 105.28(19) . . ?
C22 C21 H21 109.0 . . ?
S4 C22 H22A 109.6 . . ?
S4 C22 H22B 109.6 . . ?
C21 C22 S4 110.44(19) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
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 C12 1.825(3) . ?
S1 C14 1.798(3) . ?
S2 C11 1.817(3) . ?
S2 C14 1.826(3) . ?
S3 C15 1.796(3) . ?
S3 C21 1.822(3) . ?
S4 C15 1.825(3) . ?
S4 C22 1.817(3) . ?
O1 C6 1.376(3) . ?
O1 C15 1.465(3) . ?
O2 C4 1.202(3) . ?
O3 C4 1.374(3) . ?
O3 C14 1.467(3) . ?
O4 C6 1.198(3) . ?
C1 C3 1.380(4) . ?
C1 C8 1.387(4) . ?
C1 C14 1.505(3) . ?
C2 C6 1.474(4) . ?
C2 C9 1.381(4) . ?
C2 C10 1.388(4) . ?
C3 C4 1.473(4) . ?
C3 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C16 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C9 1.384(4) . ?
C7 C20 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C13 1.391(4) . ?
C9 C15 1.504(3) . ?
C10 H10 0.9500 . ?
C10 C19 1.388(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) . ?
C12 H12 1.0000 . ?
C12 C17 1.512(4) . ?
C13 H13 0.9500 . ?
C13 C16 1.393(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C21 1.508(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.516(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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
S2 C11 C12 S1 43.4(2) . . . . ?
S2 C11 C12 C17 165.15(18) . . . . ?
S3 C21 C22 S4 44.0(2) . . . . ?
C1 C3 C4 O2 178.5(3) . . . . ?
C1 C3 C4 O3 -0.7(3) . . . . ?
C1 C3 C5 C16 -0.1(4) . . . . ?
C1 C8 C13 C16 -0.4(4) . . . . ?
C2 C9 C15 S3 117.6(2) . . . . ?
C2 C9 C15 S4 -119.2(2) . . . . ?
C2 C9 C15 O1 -1.1(3) . . . . ?
C2 C10 C19 C20 0.5(4) . . . . ?
C3 C1 C8 C13 0.4(4) . . . . ?
C3 C1 C14 S1 119.6(2) . . . . ?
C3 C1 C14 S2 -116.8(2) . . . . ?
C3 C1 C14 O3 0.2(3) . . . . ?
C3 C5 C16 C13 0.1(4) . . . . ?
C4 O3 C14 S1 -121.98(19) . . . . ?
C4 O3 C14 S2 119.94(18) . . . . ?
C4 O3 C14 C1 -0.7(3) . . . . ?
C4 C3 C5 C16 179.1(2) . . . . ?
C5 C3 C4 O2 -0.7(5) . . . . ?
C5 C3 C4 O3 -179.9(2) . . . . ?
C6 O1 C15 S3 -118.00(19) . . . . ?
C6 O1 C15 S4 123.60(19) . . . . ?
C6 O1 C15 C9 1.6(3) . . . . ?
C6 C2 C9 C7 179.0(2) . . . . ?
C6 C2 C9 C15 0.3(3) . . . . ?
C6 C2 C10 C19 -179.5(3) . . . . ?
C7 C9 C15 S3 -61.0(3) . . . . ?
C7 C9 C15 S4 62.3(3) . . . . ?
C7 C9 C15 O1 -179.6(3) . . . . ?
C8 C1 C3 C4 -179.5(2) . . . . ?
C8 C1 C3 C5 -0.2(4) . . . . ?
C8 C1 C14 S1 -60.7(3) . . . . ?
C8 C1 C14 S2 63.0(3) . . . . ?
C8 C1 C14 O3 180.0(3) . . . . ?
C8 C13 C16 C5 0.1(4) . . . . ?
C9 C2 C6 O1 0.7(3) . . . . ?
C9 C2 C6 O4 -178.8(3) . . . . ?
C9 C2 C10 C19 0.4(4) . . . . ?
C9 C7 C20 C19 0.4(4) . . . . ?
C10 C2 C6 O1 -179.5(2) . . . . ?
C10 C2 C6 O4 1.0(5) . . . . ?
C10 C2 C9 C7 -0.9(4) . . . . ?
C10 C2 C9 C15 -179.5(2) . . . . ?
C10 C19 C20 C7 -0.9(4) . . . . ?
C11 S2 C14 S1 -17.71(15) . . . . ?
C11 S2 C14 O3 101.79(17) . . . . ?
C11 S2 C14 C1 -144.12(19) . . . . ?
C12 S1 C14 S2 38.37(14) . . . . ?
C12 S1 C14 O3 -79.81(18) . . . . ?
C12 S1 C14 C1 164.96(19) . . . . ?
C14 S1 C12 C11 -49.92(19) . . . . ?
C14 S1 C12 C17 -173.07(19) . . . . ?
C14 S2 C11 C12 -15.9(2) . . . . ?
C14 O3 C4 O2 -178.4(2) . . . . ?
C14 O3 C4 C3 0.9(3) . . . . ?
C14 C1 C3 C4 0.3(3) . . . . ?
C14 C1 C3 C5 179.6(2) . . . . ?
C14 C1 C8 C13 -179.3(3) . . . . ?
C15 S3 C21 C18 -172.1(2) . . . . ?
C15 S3 C21 C22 -48.9(2) . . . . ?
C15 S4 C22 C21 -18.0(2) . . . . ?
C15 O1 C6 O4 178.1(2) . . . . ?
C15 O1 C6 C2 -1.4(3) . . . . ?
C18 C21 C22 S4 165.5(2) . . . . ?
C20 C7 C9 C2 0.5(4) . . . . ?
C20 C7 C9 C15 178.8(3) . . . . ?
C21 S3 C15 S4 36.42(15) . . . . ?
C21 S3 C15 O1 -82.25(18) . . . . ?
C21 S3 C15 C9 163.14(19) . . . . ?
C22 S4 C15 S3 -15.20(16) . . . . ?
C22 S4 C15 O1 104.54(18) . . . . ?
C22 S4 C15 C9 -140.3(2) . . . . ?
