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#$Date: 2022-02-22 11:32:43 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104583.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_8104583
loop_
_publ_author_name
'Gao, Zhong-Fei'
'Wang, Lei'
'Hou, Gui-Ge'
'Wang, Chun-Hua'
_publ_section_title
;
 Crystal structure of
 (3E,5E)-1-(4-cyanobenzenesulfonyl)-3,5-bis(3-fluorobenzylidene)piperidin-4-one-dichloromethane
 (1/1), C27H20Cl2F2N2O3S
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1271
_journal_page_last               1274
_journal_paper_doi               10.1515/ncrs-2021-0299
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 F2 N2 O3 S, C H2 Cl2'
_chemical_formula_sum            'C27 H20 Cl2 F2 N2 O3 S'
_chemical_formula_weight         561.41
_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   mixed
_cell_angle_alpha                74.962(4)
_cell_angle_beta                 81.084(4)
_cell_angle_gamma                71.259(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7887(4)
_cell_length_b                   11.2517(6)
_cell_length_c                   13.7609(7)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8760
_cell_measurement_theta_min      2.7330
_cell_volume                     1240.68(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_min         1.961
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+1.1833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             5784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0299_suppl.cif
_cod_data_source_block           H30
_cod_database_code               8104583
_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   0.943
_shelx_estimated_absorpt_t_max   0.958
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
C1 C 0.1551(3) 0.9503(2) 0.0751(2) 0.0231(5) Uani 1 1 d . . . . .
H1A H 0.053606 0.946082 0.113060 0.028 Uiso 1 1 calc R U . . .
H1B H 0.138444 1.035979 0.032045 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2801(3) 0.9266(2) 0.14703(19) 0.0211(5) Uani 1 1 d . . . . .
C3 C 0.4535(3) 0.8806(2) 0.11010(19) 0.0224(5) Uani 1 1 d . . . . .
C4 C 0.4932(3) 0.8431(2) 0.01056(19) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.3562(3) 0.8590(3) -0.05079(19) 0.0229(5) Uani 1 1 d . . . . .
H5A H 0.337563 0.940722 -0.099644 0.027 Uiso 1 1 calc R U . . .
H5B H 0.387138 0.791133 -0.087740 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2456(3) 0.9336(2) 0.2438(2) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.333216 0.913422 0.281584 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0857(3) 0.9695(2) 0.2973(2) 0.0238(5) Uani 1 1 d . . . . .
C8 C -0.0427(3) 1.0723(2) 0.2554(2) 0.0262(6) Uani 1 1 d . . . . .
H8 H -0.029744 1.123116 0.191414 0.031 Uiso 1 1 calc R U . . .
C9 C -0.1893(3) 1.0961(3) 0.3118(2) 0.0336(7) Uani 1 1 d . . . . .
C10 C -0.2155(4) 1.0239(3) 0.4065(3) 0.0407(8) Uani 1 1 d . . . . .
H10 H -0.316448 1.041989 0.441692 0.049 Uiso 1 1 calc R U . . .
C11 C -0.0890(4) 0.9245(3) 0.4474(2) 0.0413(8) Uani 1 1 d . . . . .
H11 H -0.103849 0.874866 0.511599 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0604(4) 0.8970(3) 0.3947(2) 0.0315(6) Uani 1 1 d . . . . .
H12 H 0.145164 0.829689 0.424156 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6496(3) 0.7909(2) -0.0172(2) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.722333 0.782780 0.028225 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7205(3) 0.7452(2) -0.1090(2) 0.0232(5) Uani 1 1 d . . . . .
C15 C 0.8672(3) 0.6468(2) -0.1046(2) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.916736 0.611916 -0.044300 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9377(3) 0.6020(3) -0.1897(3) 0.0334(7) Uani 1 1 d D . . . .
C17 C 0.8708(4) 0.6518(3) -0.2816(2) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.920296 0.620270 -0.338356 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7281(4) 0.7500(3) -0.2858(2) 0.0341(7) Uani 1 1 d D . . . .
C19 C 0.6523(3) 0.7978(3) -0.2023(2) 0.0277(6) Uani 1 1 d . . . . .
H19 H 0.556304 0.864538 -0.207821 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3020(3) 0.6245(2) 0.15259(18) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.2511(3) 0.6259(2) 0.25291(19) 0.0240(5) Uani 1 1 d . . . . .
H21 H 0.146134 0.671444 0.270636 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3575(3) 0.5591(2) 0.3264(2) 0.0259(6) Uani 1 1 d . . . . .
H22 H 0.324655 0.558935 0.393970 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5147(3) 0.4918(2) 0.29827(19) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.5653(3) 0.4900(2) 0.1975(2) 0.0241(5) Uani 1 1 d . . . . .
H24 H 0.669891 0.443777 0.179727 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4586(3) 0.5575(2) 0.12419(19) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.491249 0.558129 0.056509 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6296(4) 0.4243(3) 0.3735(2) 0.0301(6) Uani 1 1 d . . . . .
C27 C 0.7397(4) 0.7305(3) 0.3522(2) 0.0403(8) Uani 1 1 d . . . . .
H27A H 0.764444 0.810790 0.321723 0.048 Uiso 1 1 calc R U . . .
H27B H 0.727871 0.693610 0.298449 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.55934(10) 0.76047(12) 0.42894(7) 0.0659(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89824(9) 0.62350(7) 0.42406(6) 0.0384(2) Uani 1 1 d . . . . .
F1 F -0.3130(2) 1.19405(18) 0.27309(15) 0.0469(5) Uani 1 1 d . . . . .
F2 F 1.0812(4) 0.5073(3) -0.1850(3) 0.0429(10) Uani 0.643(5) 1 d . . P A 1
H18 H 0.687(11) 0.775(9) -0.349(3) 0.052 Uiso 0.643(5) 1 d D U P A 1
F2' F 0.6617(8) 0.8121(6) -0.3704(4) 0.0425(18) Uani 0.357(5) 1 d . . P A 2
H16 H 1.027(11) 0.531(9) -0.173(11) 0.051 Uiso 0.357(5) 1 d D U P A 2
N1 N 0.2053(2) 0.8547(2) 0.01211(15) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.7232(3) 0.3712(2) 0.43143(19) 0.0394(6) Uani 1 1 d . . . . .
O1 O 0.5608(2) 0.87332(18) 0.16111(13) 0.0270(4) Uani 1 1 d . . . . .
O2 O 0.0085(2) 0.74401(18) 0.10387(14) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.2126(2) 0.65024(18) -0.02404(14) 0.0279(4) Uani 1 1 d . . . . .
S1 S 0.16951(7) 0.71565(6) 0.05705(5) 0.02108(16) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 111.2(2) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C6 C2 C3 118.1(2) . .
C6 C2 C1 124.1(2) . .
C3 C2 C1 117.6(2) . .
O1 C3 C4 120.9(2) . .
O1 C3 C2 120.5(2) . .
C4 C3 C2 118.6(2) . .
C13 C4 C3 117.7(2) . .
C13 C4 C5 123.6(2) . .
C3 C4 C5 118.6(2) . .
N1 C5 C4 112.7(2) . .
N1 C5 H5A 109.0 . .
C4 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C2 C6 C7 127.5(2) . .
C2 C6 H6 116.2 . .
C7 C6 H6 116.2 . .
C8 C7 C12 118.6(3) . .
C8 C7 C6 122.9(2) . .
C12 C7 C6 118.4(2) . .
C9 C8 C7 118.1(3) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
F1 C9 C10 117.6(3) . .
F1 C9 C8 118.9(3) . .
C10 C9 C8 123.4(3) . .
C11 C10 C9 118.1(3) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
C10 C11 C12 120.9(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C7 120.8(3) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C4 C13 C14 128.8(2) . .
C4 C13 H13 115.6 . .
C14 C13 H13 115.6 . .
C15 C14 C19 118.2(3) . .
C15 C14 C13 118.2(2) . .
C19 C14 C13 123.5(2) . .
C16 C15 C14 119.8(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
F2 C16 C15 119.4(3) . .
F2 C16 C17 118.1(3) . .
C15 C16 C17 122.5(3) . .
C15 C16 H16 110(9) . .
C17 C16 H16 128(9) . .
C18 C17 C16 117.4(3) . .
C18 C17 H17 121.3 . .
C16 C17 H17 121.3 . .
F2' C18 C17 122.6(4) . .
F2' C18 C19 115.0(4) . .
C17 C18 C19 122.2(3) . .
C17 C18 H18 113(6) . .
C19 C18 H18 125(6) . .
C18 C19 C14 119.8(3) . .
C18 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
C21 C20 C25 121.3(2) . .
C21 C20 S1 119.98(19) . .
C25 C20 S1 118.66(19) . .
C22 C21 C20 119.5(2) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 119.4(2) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 121.0(2) . .
C24 C23 C26 118.6(2) . .
C22 C23 C26 120.4(2) . .
C25 C24 C23 119.4(2) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C20 119.4(2) . .
C24 C25 H25 120.3 . .
C20 C25 H25 120.3 . .
N2 C26 C23 178.5(3) . .
Cl1 C27 Cl2 110.21(17) . .
Cl1 C27 H27A 109.6 . .
Cl2 C27 H27A 109.6 . .
Cl1 C27 H27B 109.6 . .
Cl2 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
C1 N1 C5 112.4(2) . .
C1 N1 S1 118.77(17) . .
C5 N1 S1 118.99(17) . .
O3 S1 O2 120.78(12) . .
O3 S1 N1 106.16(11) . .
O2 S1 N1 105.97(11) . .
O3 S1 C20 107.21(11) . .
O2 S1 C20 107.81(12) . .
N1 S1 C20 108.44(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.470(3) .
C1 C2 1.507(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C6 1.336(4) .
C2 C3 1.497(4) .
C3 O1 1.230(3) .
C3 C4 1.495(4) .
C4 C13 1.348(4) .
C4 C5 1.514(3) .
C5 N1 1.475(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.466(4) .
C6 H6 0.9300 .
C7 C8 1.401(4) .
C7 C12 1.403(4) .
C8 C9 1.382(4) .
C8 H8 0.9300 .
C9 F1 1.336(3) .
C9 C10 1.374(5) .
C10 C11 1.368(5) .
C10 H10 0.9300 .
C11 C12 1.380(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.461(4) .
C13 H13 0.9300 .
C14 C15 1.402(3) .
C14 C19 1.405(4) .
C15 C16 1.375(4) .
C15 H15 0.9300 .
C16 F2 1.362(4) .
C16 C17 1.381(5) .
C16 H16 0.931(10) .
C17 C18 1.377(4) .
C17 H17 0.9300 .
C18 F2' 1.307(6) .
C18 C19 1.381(4) .
C18 H18 0.931(10) .
C19 H19 0.9300 .
C20 C21 1.386(4) .
C20 C25 1.391(4) .
C20 S1 1.773(2) .
C21 C22 1.382(4) .
C21 H21 0.9300 .
C22 C23 1.394(4) .
C22 H22 0.9300 .
C23 C24 1.392(4) .
C23 C26 1.447(4) .
C24 C25 1.383(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 N2 1.144(4) .
C27 Cl1 1.750(3) .
C27 Cl2 1.761(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N1 S1 1.638(2) .
O2 S1 1.4332(19) .
O3 S1 1.4305(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21 Cl2 0.93 2.87 3.595(3) 135.8 1_455 yes
C5 H5A O1 0.97 2.44 3.256(3) 141.9 2_675 yes
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
N1 C1 C2 C6 -137.3(2) . . . .
N1 C1 C2 C3 36.8(3) . . . .
C6 C2 C3 O1 -13.6(4) . . . .
C1 C2 C3 O1 171.9(2) . . . .
C6 C2 C3 C4 165.9(2) . . . .
C1 C2 C3 C4 -8.5(3) . . . .
O1 C3 C4 C13 5.5(4) . . . .
C2 C3 C4 C13 -174.1(2) . . . .
O1 C3 C4 C5 -177.6(2) . . . .
C2 C3 C4 C5 2.8(3) . . . .
C13 C4 C5 N1 151.1(2) . . . .
C3 C4 C5 N1 -25.6(3) . . . .
C3 C2 C6 C7 -176.7(2) . . . .
C1 C2 C6 C7 -2.6(4) . . . .
C2 C6 C7 C8 -42.8(4) . . . .
C2 C6 C7 C12 137.0(3) . . . .
C12 C7 C8 C9 -0.9(4) . . . .
C6 C7 C8 C9 178.8(3) . . . .
C7 C8 C9 F1 179.8(2) . . . .
C7 C8 C9 C10 -0.3(4) . . . .
F1 C9 C10 C11 -179.0(3) . . . .
C8 C9 C10 C11 1.0(5) . . . .
C9 C10 C11 C12 -0.5(5) . . . .
C10 C11 C12 C7 -0.7(5) . . . .
C8 C7 C12 C11 1.4(4) . . . .
C6 C7 C12 C11 -178.3(3) . . . .
C3 C4 C13 C14 179.4(2) . . . .
C5 C4 C13 C14 2.7(4) . . . .
C4 C13 C14 C15 -152.0(3) . . . .
C4 C13 C14 C19 30.3(4) . . . .
C19 C14 C15 C16 -1.9(4) . . . .
C13 C14 C15 C16 -179.7(2) . . . .
C14 C15 C16 F2 179.3(3) . . . .
C14 C15 C16 C17 1.2(4) . . . .
F2 C16 C17 C18 -178.2(3) . . . .
C15 C16 C17 C18 0.0(4) . . . .
C16 C17 C18 F2' 173.7(4) . . . .
C16 C17 C18 C19 -0.4(5) . . . .
F2' C18 C19 C14 -174.9(4) . . . .
C17 C18 C19 C14 -0.4(4) . . . .
C15 C14 C19 C18 1.5(4) . . . .
C13 C14 C19 C18 179.2(3) . . . .
C25 C20 C21 C22 -0.3(4) . . . .
S1 C20 C21 C22 -177.2(2) . . . .
C20 C21 C22 C23 0.3(4) . . . .
C21 C22 C23 C24 -0.7(4) . . . .
C21 C22 C23 C26 178.2(2) . . . .
C22 C23 C24 C25 1.0(4) . . . .
C26 C23 C24 C25 -177.9(2) . . . .
C23 C24 C25 C20 -0.9(4) . . . .
C21 C20 C25 C24 0.6(4) . . . .
S1 C20 C25 C24 177.54(19) . . . .
C2 C1 N1 C5 -61.2(3) . . . .
C2 C1 N1 S1 84.3(2) . . . .
C4 C5 N1 C1 55.5(3) . . . .
C4 C5 N1 S1 -89.9(2) . . . .
C1 N1 S1 O3 173.08(17) . . . .
C5 N1 S1 O3 -43.7(2) . . . .
C1 N1 S1 O2 43.5(2) . . . .
C5 N1 S1 O2 -173.30(17) . . . .
C1 N1 S1 C20 -72.0(2) . . . .
C5 N1 S1 C20 71.2(2) . . . .
C21 C20 S1 O3 -150.7(2) . . . .
C25 C20 S1 O3 32.3(2) . . . .
C21 C20 S1 O2 -19.2(2) . . . .
C25 C20 S1 O2 163.8(2) . . . .
C21 C20 S1 N1 95.1(2) . . . .
C25 C20 S1 N1 -81.9(2) . . . .
