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#$Date: 2022-09-23 03:46:06 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158892.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_7158892
loop_
_publ_author_name
'Sivanantham, Mathiyazhagan'
'Jennifer G, Abigail'
'Varathan, E.'
'Ramasamy, Mohankumar'
'Senadi, Gopal Chandru'
_publ_section_title
;
 Iodo-Sulphonylation of 1,6-Enynones: A Metal-Free Strategy to Synthesize
 N-Substituted Succinimides
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01277D
_journal_year                    2022
_chemical_formula_moiety         'C26 H22 I N O4 S'
_chemical_formula_sum            'C26 H22 I N O4 S'
_chemical_formula_weight         571.40
_chemical_name_common            Organic
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8903(6)
_cell_length_b                   15.0921(7)
_cell_length_c                   14.6135(7)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.9230
_cell_measurement_theta_min      3.1496
_cell_volume                     2402.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39026
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.075
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+1.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5438
_reflns_number_total             6983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01277d2.cif
_cod_data_source_block           SRM_RMK_SM_232_21032022_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7158892
_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   0.644
_shelx_estimated_absorpt_t_max   0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
I1 I -0.06848(2) 0.29663(2) 0.24681(2) 0.06366(8) Uani 1 1 d . . . . .
S1 S 0.30248(5) 0.43463(3) 0.25938(4) 0.04243(13) Uani 1 1 d . . . . .
O1 O 0.35428(13) 0.18427(11) 0.47828(10) 0.0411(3) Uani 1 1 d . . . . .
O2 O 0.38043(15) 0.21989(11) 0.17833(11) 0.0439(3) Uani 1 1 d . . . . .
O3 O 0.27154(19) 0.51470(11) 0.20071(14) 0.0604(5) Uani 1 1 d . . . . .
O4 O 0.42398(15) 0.39868(11) 0.28929(14) 0.0536(4) Uani 1 1 d . . . . .
N1 N 0.39449(14) 0.19725(10) 0.33791(12) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.51749(17) 0.16309(14) 0.37913(14) 0.0332(4) Uani 1 1 d . . . . .
C2 C 0.6135(2) 0.21832(17) 0.38631(19) 0.0475(5) Uani 1 1 d . . . . .
H2 H 0.599156 0.277016 0.365484 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7323(2) 0.1840(2) 0.4255(2) 0.0613(7) Uani 1 1 d . . . . .
H3 H 0.798233 0.220077 0.431455 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7522(2) 0.0973(2) 0.4552(2) 0.0611(7) Uani 1 1 d . . . . .
H4 H 0.831706 0.074872 0.480916 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6559(2) 0.04280(18) 0.44749(19) 0.0536(6) Uani 1 1 d . . . . .
H5 H 0.670352 -0.016027 0.467794 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5373(2) 0.07602(15) 0.40936(16) 0.0415(5) Uani 1 1 d . . . . .
H6 H 0.471749 0.039834 0.404245 0.050 Uiso 1 1 calc R U . . .
C7 C 0.32068(17) 0.20396(12) 0.39147(14) 0.0296(4) Uani 1 1 d . . . . .
C8 C 0.19903(16) 0.23981(12) 0.32044(13) 0.0291(4) Uani 1 1 d . . . . .
C9 C 0.20796(17) 0.25693(12) 0.22108(13) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.33685(17) 0.22459(12) 0.23947(14) 0.0304(4) Uani 1 1 d . . . . .
C11 C 0.1181(2) 0.20083(14) 0.13428(15) 0.0392(4) Uani 1 1 d . . . . .
H11A H 0.037026 0.225444 0.112386 0.059 Uiso 1 1 calc R U . . .
H11B H 0.117455 0.141077 0.156612 0.059 Uiso 1 1 calc R U . . .
H11C H 0.143797 0.201052 0.079851 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1939(2) 0.35416(13) 0.18590(15) 0.0375(4) Uani 1 1 d . . . . .
H12A H 0.113242 0.374011 0.178787 0.045 Uiso 1 1 calc R U . . .
H12B H 0.194486 0.354867 0.119715 0.045 Uiso 1 1 calc R U . . .
C13 C 0.10397(18) 0.24760(14) 0.34666(15) 0.0358(4) Uani 1 1 d . . . . .
C14 C 0.10203(18) 0.22248(14) 0.44422(15) 0.0365(4) Uani 1 1 d . . . . .
C15 C 0.1029(2) 0.13470(16) 0.47060(18) 0.0477(5) Uani 1 1 d . . . . .
H15 H 0.108388 0.090380 0.428358 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0957(3) 0.11252(19) 0.5602(2) 0.0567(6) Uani 1 1 d . . . . .
H16 H 0.096240 0.053252 0.577823 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0877(2) 0.1774(2) 0.62298(19) 0.0552(6) Uani 1 1 d . . . . .
H17 H 0.081738 0.162063 0.682546 0.066 Uiso 1 1 calc R U . . .
C18 C 0.0884(3) 0.2647(2) 0.59784(19) 0.0559(6) Uani 1 1 d . . . . .
H18 H 0.084670 0.308625 0.641174 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0945(2) 0.28798(16) 0.50862(19) 0.0480(5) Uani 1 1 d . . . . .
H19 H 0.093666 0.347406 0.491531 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2776(2) 0.45459(13) 0.36862(17) 0.0424(5) Uani 1 1 d . . . . .
C21 C 0.3641(2) 0.42702(17) 0.46013(18) 0.0530(6) Uani 1 1 d . . . . .
H21 H 0.431234 0.393514 0.463469 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3499(3) 0.4495(2) 0.5457(2) 0.0648(7) Uani 1 1 d . . . . .
H22 H 0.407928 0.430445 0.607000 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2515(3) 0.49971(19) 0.5431(2) 0.0627(7) Uani 1 1 d . . . . .
C24 C 0.1659(3) 0.52680(18) 0.4508(2) 0.0659(7) Uani 1 1 d . . . . .
H24 H 0.099121 0.560697 0.447551 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1778(2) 0.50456(16) 0.3637(2) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.119358 0.522928 0.302267 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2376(4) 0.5239(3) 0.6381(3) 0.1035(13) Uani 1 1 d . . . . .
H26A H 0.183907 0.574065 0.626115 0.155 Uiso 1 1 calc R U . . .
H26B H 0.316514 0.538375 0.688930 0.155 Uiso 1 1 calc R U . . .
H26C H 0.203387 0.474591 0.659739 0.155 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
O4 S1 O3 118.88(12) . . ?
O4 S1 C20 107.62(11) . . ?
O3 S1 C20 107.46(11) . . ?
O4 S1 C12 108.80(10) . . ?
O3 S1 C12 105.21(10) . . ?
C20 S1 C12 108.52(10) . . ?
C10 N1 C7 113.63(15) . . ?
C10 N1 C1 122.63(16) . . ?
C7 N1 C1 123.72(15) . . ?
C6 C1 C2 121.41(19) . . ?
C6 C1 N1 119.48(18) . . ?
C2 C1 N1 119.10(19) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 N1 123.77(17) . . ?
O1 C7 C8 129.58(17) . . ?
N1 C7 C8 106.65(15) . . ?
C13 C8 C7 121.61(17) . . ?
C13 C8 C9 130.56(17) . . ?
C7 C8 C9 107.73(15) . . ?
C8 C9 C10 103.14(14) . . ?
C8 C9 C12 116.15(16) . . ?
C10 C9 C12 109.26(16) . . ?
C8 C9 C11 113.65(16) . . ?
C10 C9 C11 106.55(15) . . ?
C12 C9 C11 107.56(15) . . ?
O2 C10 N1 125.00(18) . . ?
O2 C10 C9 126.17(18) . . ?
N1 C10 C9 108.77(15) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 S1 119.47(14) . . ?
C9 C12 H12A 107.5 . . ?
S1 C12 H12A 107.5 . . ?
C9 C12 H12B 107.5 . . ?
S1 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C8 C13 C14 126.42(17) . . ?
C8 C13 I1 122.01(15) . . ?
C14 C13 I1 111.55(13) . . ?
C15 C14 C19 119.3(2) . . ?
C15 C14 C13 120.84(19) . . ?
C19 C14 C13 119.9(2) . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 120.2(2) . . ?
C25 C20 S1 119.89(18) . . ?
C21 C20 S1 119.60(19) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 C26 120.8(3) . . ?
C24 C23 C26 121.1(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.2(2) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
I1 C13 2.1167(19) . ?
S1 O4 1.4373(18) . ?
S1 O3 1.4413(17) . ?
S1 C20 1.763(2) . ?
S1 C12 1.784(2) . ?
O1 C7 1.204(2) . ?
O2 C10 1.201(2) . ?
N1 C10 1.385(2) . ?
N1 C7 1.394(2) . ?
N1 C1 1.436(2) . ?
C1 C6 1.376(3) . ?
C1 C2 1.383(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.503(2) . ?
C8 C13 1.336(3) . ?
C8 C9 1.520(3) . ?
C9 C10 1.526(3) . ?
C9 C12 1.542(3) . ?
C9 C11 1.543(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.484(3) . ?
C14 C15 1.379(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.383(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 C26 1.507(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C10 N1 C1 C6 -114.3(2) . . . . ?
C7 N1 C1 C6 63.9(3) . . . . ?
C10 N1 C1 C2 64.8(3) . . . . ?
C7 N1 C1 C2 -117.0(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 -179.3(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
N1 C1 C6 C5 178.9(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C10 N1 C7 O1 -179.29(18) . . . . ?
C1 N1 C7 O1 2.3(3) . . . . ?
C10 N1 C7 C8 0.2(2) . . . . ?
C1 N1 C7 C8 -178.19(16) . . . . ?
O1 C7 C8 C13 -5.9(3) . . . . ?
N1 C7 C8 C13 174.68(18) . . . . ?
O1 C7 C8 C9 177.5(2) . . . . ?
N1 C7 C8 C9 -1.94(19) . . . . ?
C13 C8 C9 C10 -173.4(2) . . . . ?
C7 C8 C9 C10 2.77(19) . . . . ?
C13 C8 C9 C12 67.1(3) . . . . ?
C7 C8 C9 C12 -116.71(17) . . . . ?
C13 C8 C9 C11 -58.5(3) . . . . ?
C7 C8 C9 C11 117.70(17) . . . . ?
C7 N1 C10 O2 -175.59(19) . . . . ?
C1 N1 C10 O2 2.8(3) . . . . ?
C7 N1 C10 C9 1.7(2) . . . . ?
C1 N1 C10 C9 -179.95(16) . . . . ?
C8 C9 C10 O2 174.52(19) . . . . ?
C12 C9 C10 O2 -61.4(2) . . . . ?
C11 C9 C10 O2 54.6(3) . . . . ?
C8 C9 C10 N1 -2.71(19) . . . . ?
C12 C9 C10 N1 121.42(16) . . . . ?
C11 C9 C10 N1 -122.65(17) . . . . ?
C8 C9 C12 S1 62.1(2) . . . . ?
C10 C9 C12 S1 -54.0(2) . . . . ?
C11 C9 C12 S1 -169.23(15) . . . . ?
O4 S1 C12 C9 45.22(19) . . . . ?
O3 S1 C12 C9 173.63(16) . . . . ?
C20 S1 C12 C9 -71.60(18) . . . . ?
C7 C8 C13 C14 -0.9(3) . . . . ?
C9 C8 C13 C14 174.90(19) . . . . ?
C7 C8 C13 I1 -179.30(13) . . . . ?
C9 C8 C13 I1 -3.5(3) . . . . ?
C8 C13 C14 C15 -71.3(3) . . . . ?
I1 C13 C14 C15 107.3(2) . . . . ?
C8 C13 C14 C19 111.1(3) . . . . ?
I1 C13 C14 C19 -70.3(2) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C13 C14 C15 C16 -177.2(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C14 -1.0(4) . . . . ?
C15 C14 C19 C18 0.1(4) . . . . ?
C13 C14 C19 C18 177.7(2) . . . . ?
O4 S1 C20 C25 167.71(19) . . . . ?
O3 S1 C20 C25 38.6(2) . . . . ?
C12 S1 C20 C25 -74.7(2) . . . . ?
O4 S1 C20 C21 -6.4(2) . . . . ?
O3 S1 C20 C21 -135.5(2) . . . . ?
C12 S1 C20 C21 111.2(2) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
S1 C20 C21 C22 174.2(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C21 C22 C23 C26 -179.9(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C26 C23 C24 C25 -179.7(3) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
S1 C20 C25 C24 -173.8(2) . . . . ?
