#------------------------------------------------------------------------------
#$Date: 2022-05-20 12:39:53 +0300 (Fri, 20 May 2022) $
#$Revision: 275577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105321.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_8105321
loop_
_publ_author_name
'Zhang, Li-Xia'
'Hou, Yun'
_publ_section_title
;
 Crystal structure and anti-inflammatory activity of
 (3E,5E)-1-((4-chlorophenyl)sulfonyl)-3,5-bis(4-fluorobenzylidene)piperidin-4-one-dichloromethane
 (1/1), C26H20Cl3F2NO3S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              891
_journal_page_last               893
_journal_paper_doi               10.1515/ncrs-2020-0085
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C25 H18 Cl F2 N O3 S, C H2 Cl2'
_chemical_formula_sum            'C26 H20 Cl3 F2 N O3 S'
_chemical_formula_weight         570.84
_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
_cell_angle_alpha                68.166(7)
_cell_angle_beta                 80.707(7)
_cell_angle_gamma                71.169(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6281(7)
_cell_length_b                   11.3695(9)
_cell_length_c                   14.3529(11)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7560
_cell_measurement_theta_min      2.5130
_cell_volume                     1235.65(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 1.000
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0564
_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)+(0.0435P)²+1.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3604
_reflns_number_total             4615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0085_suppl.cif
_cod_data_source_block           H32
_cod_database_code               8105321
_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   0.938
_shelx_estimated_absorpt_t_max   0.947
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 0.1505(4) 0.1361(3) 0.5557(2) 0.0240(7) Uani 1 1 d . . . . .
H1A H 0.123157 0.196682 0.592811 0.029 Uiso 1 1 calc R U . . .
H1B H 0.175292 0.046803 0.603975 0.029 Uiso 1 1 calc R U . . .
C2 C 0.0032(4) 0.1610(3) 0.4983(2) 0.0229(7) Uani 1 1 d . . . . .
C3 C 0.0335(4) 0.1375(3) 0.4005(2) 0.0243(7) Uani 1 1 d . . . . .
C4 C 0.2068(4) 0.0958(3) 0.3617(2) 0.0217(7) Uani 1 1 d . . . . .
C5 C 0.3424(4) 0.0674(3) 0.4285(2) 0.0232(7) Uani 1 1 d . . . . .
H5A H 0.367902 -0.024421 0.472155 0.028 Uiso 1 1 calc R U . . .
H5B H 0.440141 0.080907 0.387111 0.028 Uiso 1 1 calc R U . . .
C6 C -0.1521(4) 0.2080(3) 0.5283(2) 0.0235(7) Uani 1 1 d . . . . .
H6 H -0.231699 0.222679 0.485395 0.028 Uiso 1 1 calc R U . . .
C7 C -0.2125(4) 0.2393(3) 0.6203(2) 0.0245(7) Uani 1 1 d . . . . .
C8 C -0.3574(4) 0.3413(3) 0.6180(3) 0.0297(8) Uani 1 1 d . . . . .
H8 H -0.414099 0.385485 0.559151 0.036 Uiso 1 1 calc R U . . .
C9 C -0.4179(4) 0.3776(3) 0.7017(3) 0.0336(8) Uani 1 1 d . . . . .
H9 H -0.512624 0.446996 0.699370 0.040 Uiso 1 1 calc R U . . .
C10 C -0.3343(5) 0.3085(4) 0.7882(3) 0.0333(8) Uani 1 1 d . . . . .
C11 C -0.1940(4) 0.2040(3) 0.7957(3) 0.0303(8) Uani 1 1 d . . . . .
H11 H -0.141806 0.157585 0.856074 0.036 Uiso 1 1 calc R U . . .
C12 C -0.1334(4) 0.1703(3) 0.7113(2) 0.0263(7) Uani 1 1 d . . . . .
H12 H -0.038502 0.100738 0.714707 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2336(4) 0.0919(3) 0.2682(2) 0.0246(7) Uani 1 1 d . . . . .
H13 H 0.140381 0.119017 0.232139 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3899(4) 0.0507(3) 0.2150(2) 0.0253(7) Uani 1 1 d . . . . .
C15 C 0.5229(4) -0.0547(3) 0.2621(3) 0.0273(8) Uani 1 1 d . . . . .
H15 H 0.514740 -0.100326 0.330670 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6664(4) -0.0915(4) 0.2073(3) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.753911 -0.162064 0.238526 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6774(5) -0.0227(4) 0.1069(3) 0.0413(10) Uani 1 1 d . . . . .
C18 C 0.5488(5) 0.0814(4) 0.0573(3) 0.0468(11) Uani 1 1 d . . . . .
H18 H 0.558889 0.127080 -0.011122 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4056(5) 0.1155(4) 0.1121(3) 0.0390(9) Uani 1 1 d . . . . .
H19 H 0.317212 0.183543 0.079387 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1837(4) 0.3993(3) 0.3456(2) 0.0213(7) Uani 1 1 d . . . . .
C21 C 0.0247(4) 0.4625(3) 0.3716(2) 0.0223(7) Uani 1 1 d . . . . .
H21 H -0.005298 0.457657 0.437888 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0882(4) 0.5325(3) 0.2977(3) 0.0277(8) Uani 1 1 d . . . . .
H22 H -0.195318 0.574756 0.313744 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0402(4) 0.5387(3) 0.2005(3) 0.0297(8) Uani 1 1 d . . . . .
C24 C 0.1183(4) 0.4793(3) 0.1732(3) 0.0302(8) Uani 1 1 d . . . . .
H24 H 0.148373 0.486952 0.106488 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2309(4) 0.4087(3) 0.2465(2) 0.0255(7) Uani 1 1 d . . . . .
H25 H 0.338095 0.367473 0.229746 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7406(5) 0.2420(4) 0.1571(3) 0.0588(13) Uani 1 1 d D . . . .
H26A H 0.777247 0.258599 0.210190 0.071 Uiso 1 1 calc R U . A 1
H26B H 0.684885 0.174014 0.188004 0.071 Uiso 1 1 calc R U . A 1
Cl1 Cl -0.18620(13) 0.62225(12) 0.10932(8) 0.0556(3) Uani 1 1 d . . . . .
Cl3 Cl 0.91159(12) 0.18618(13) 0.08250(8) 0.0555(3) Uani 1 1 d . . . . .
F1 F -0.3932(3) 0.3428(2) 0.87104(16) 0.0446(6) Uani 1 1 d . . . . .
F2 F 0.8169(3) -0.0589(2) 0.05308(19) 0.0606(7) Uani 1 1 d . . . . .
N1 N 0.2965(3) 0.1528(2) 0.48993(19) 0.0214(6) Uani 1 1 d . . . . .
O1 O -0.0804(3) 0.1524(2) 0.35244(17) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.2820(3) 0.3543(2) 0.52082(16) 0.0286(5) Uani 1 1 d . . . . .
O3 O 0.4865(3) 0.2816(2) 0.39536(17) 0.0291(5) Uani 1 1 d . . . . .
S1 S 0.32409(10) 0.30046(8) 0.44126(6) 0.0220(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5987(3) 0.39303(19) 0.0811(2) 0.0402(8) Uani 0.642(11) 1 d D . P B 1
Cl2' Cl 0.6653(13) 0.3959(3) 0.1206(6) 0.072(3) Uani 0.358(11) 1 d D . P B 2
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 112.8(3) . .
N1 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C6 C2 C3 118.0(3) . .
C6 C2 C1 123.8(3) . .
C3 C2 C1 118.2(3) . .
O1 C3 C2 121.0(3) . .
O1 C3 C4 120.4(3) . .
C2 C3 C4 118.6(3) . .
C13 C4 C3 118.5(3) . .
C13 C4 C5 123.5(3) . .
C3 C4 C5 118.0(3) . .
N1 C5 C4 111.8(3) . .
N1 C5 H5A 109.3 . .
C4 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
C4 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
C2 C6 C7 128.1(3) . .
C2 C6 H6 115.9 . .
C7 C6 H6 115.9 . .
C8 C7 C12 118.2(3) . .
C8 C7 C6 118.7(3) . .
C12 C7 C6 123.1(3) . .
C9 C8 C7 121.2(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 C8 118.2(3) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
F1 C10 C9 118.6(3) . .
F1 C10 C11 118.3(3) . .
C9 C10 C11 123.1(3) . .
C12 C11 C10 118.2(3) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C7 121.1(3) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
C4 C13 C14 128.7(3) . .
C4 C13 H13 115.6 . .
C14 C13 H13 115.6 . .
C19 C14 C15 118.1(3) . .
C19 C14 C13 118.6(3) . .
C15 C14 C13 123.3(3) . .
C16 C15 C14 120.7(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 119.0(3) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
F2 C17 C16 119.2(4) . .
F2 C17 C18 118.6(4) . .
C16 C17 C18 122.2(4) . .
C19 C18 C17 118.3(4) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C14 121.6(4) . .
C18 C19 H19 119.2 . .
C14 C19 H19 119.2 . .
C25 C20 C21 120.9(3) . .
C25 C20 S1 119.9(3) . .
C21 C20 S1 119.2(2) . .
C22 C21 C20 119.1(3) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 119.2(3) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 122.3(3) . .
C22 C23 Cl1 118.4(3) . .
C24 C23 Cl1 119.3(3) . .
C25 C24 C23 118.8(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C20 119.7(3) . .
C24 C25 H25 120.2 . .
C20 C25 H25 120.2 . .
Cl2' C26 Cl3 114.1(3) . .
Cl3 C26 Cl2 110.7(2) . .
Cl3 C26 H26A 109.5 . .
Cl2 C26 H26A 109.5 . .
Cl3 C26 H26B 109.5 . .
Cl2 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C1 N1 C5 112.3(2) . .
C1 N1 S1 118.8(2) . .
C5 N1 S1 118.7(2) . .
O2 S1 O3 120.22(13) . .
O2 S1 N1 105.59(13) . .
O3 S1 N1 105.73(13) . .
O2 S1 C20 108.15(14) . .
O3 S1 C20 108.15(14) . .
N1 S1 C20 108.52(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.466(4) .
C1 C2 1.519(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C6 1.337(4) .
C2 C3 1.492(4) .
C3 O1 1.222(4) .
C3 C4 1.497(5) .
C4 C13 1.340(4) .
C4 C5 1.509(4) .
C5 N1 1.468(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.467(5) .
C6 H6 0.9300 .
C7 C8 1.399(5) .
C7 C12 1.402(5) .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 C10 1.369(5) .
C9 H9 0.9300 .
C10 F1 1.358(4) .
C10 C11 1.381(5) .
C11 C12 1.378(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.465(5) .
C13 H13 0.9300 .
C14 C19 1.391(5) .
C14 C15 1.403(5) .
C15 C16 1.386(5) .
C15 H15 0.9300 .
C16 C17 1.366(5) .
C16 H16 0.9300 .
C17 F2 1.353(4) .
C17 C18 1.385(6) .
C18 C19 1.378(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.389(4) .
C20 C21 1.391(4) .
C20 S1 1.768(3) .
C21 C22 1.383(4) .
C21 H21 0.9300 .
C22 C23 1.372(5) .
C22 H22 0.9300 .
C23 C24 1.380(5) .
C23 Cl1 1.743(3) .
C24 C25 1.376(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 Cl2' 1.566(5) .
C26 Cl3 1.765(4) .
C26 Cl2 1.822(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
N1 S1 1.642(3) .
O2 S1 1.433(2) .
O3 S1 1.434(2) .
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
C26 H26A^a^ O1 0.97 2.27 3.090(4) 141.6 1_655 yes
C25 H25 Cl2^a^ 0.93 2.85 3.641(4) 144.0 . yes
C18 H18 F1 0.93 2.53 3.294(4) 139.9 1_654 yes
C1 H1B O1 0.97 2.48 3.266(4) 137.6 2_556 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 -149.9(3) . . . .
N1 C1 C2 C3 27.3(4) . . . .
C6 C2 C3 O1 -4.7(4) . . . .
C1 C2 C3 O1 178.0(3) . . . .
C6 C2 C3 C4 174.9(3) . . . .
C1 C2 C3 C4 -2.4(4) . . . .
O1 C3 C4 C13 8.5(4) . . . .
C2 C3 C4 C13 -171.2(3) . . . .
O1 C3 C4 C5 -174.7(3) . . . .
C2 C3 C4 C5 5.6(4) . . . .
C13 C4 C5 N1 143.2(3) . . . .
C3 C4 C5 N1 -33.4(4) . . . .
C3 C2 C6 C7 -179.8(3) . . . .
C1 C2 C6 C7 -2.6(5) . . . .
C2 C6 C7 C8 149.1(3) . . . .
C2 C6 C7 C12 -32.0(5) . . . .
C12 C7 C8 C9 2.9(5) . . . .
C6 C7 C8 C9 -178.2(3) . . . .
C7 C8 C9 C10 -1.7(5) . . . .
C8 C9 C10 F1 -179.6(3) . . . .
C8 C9 C10 C11 -0.6(5) . . . .
F1 C10 C11 C12 -179.3(3) . . . .
C9 C10 C11 C12 1.7(5) . . . .
C10 C11 C12 C7 -0.5(5) . . . .
C8 C7 C12 C11 -1.7(4) . . . .
C6 C7 C12 C11 179.5(3) . . . .
C3 C4 C13 C14 -177.8(3) . . . .
C5 C4 C13 C14 5.6(5) . . . .
C4 C13 C14 C19 -145.3(3) . . . .
C4 C13 C14 C15 37.3(5) . . . .
C19 C14 C15 C16 0.9(4) . . . .
C13 C14 C15 C16 178.2(3) . . . .
C14 C15 C16 C17 0.8(5) . . . .
C15 C16 C17 F2 -179.6(3) . . . .
C15 C16 C17 C18 -1.2(5) . . . .
F2 C17 C18 C19 178.3(3) . . . .
C16 C17 C18 C19 -0.1(6) . . . .
C17 C18 C19 C14 1.8(6) . . . .
C15 C14 C19 C18 -2.2(5) . . . .
C13 C14 C19 C18 -179.7(3) . . . .
C25 C20 C21 C22 1.7(4) . . . .
S1 C20 C21 C22 -175.7(2) . . . .
C20 C21 C22 C23 -0.5(5) . . . .
C21 C22 C23 C24 -1.2(5) . . . .
C21 C22 C23 Cl1 177.7(2) . . . .
C22 C23 C24 C25 1.6(5) . . . .
Cl1 C23 C24 C25 -177.2(2) . . . .
C23 C24 C25 C20 -0.4(5) . . . .
C21 C20 C25 C24 -1.2(4) . . . .
S1 C20 C25 C24 176.1(2) . . . .
C2 C1 N1 C5 -56.7(3) . . . .
C2 C1 N1 S1 88.0(3) . . . .
C4 C5 N1 C1 59.8(3) . . . .
C4 C5 N1 S1 -85.0(3) . . . .
C1 N1 S1 O2 42.3(2) . . . .
C5 N1 S1 O2 -175.2(2) . . . .
C1 N1 S1 O3 170.8(2) . . . .
C5 N1 S1 O3 -46.7(2) . . . .
C1 N1 S1 C20 -73.4(2) . . . .
C5 N1 S1 C20 69.1(3) . . . .
C25 C20 S1 O2 152.2(2) . . . .
C21 C20 S1 O2 -30.4(3) . . . .
C25 C20 S1 O3 20.5(3) . . . .
C21 C20 S1 O3 -162.1(2) . . . .
C25 C20 S1 N1 -93.7(3) . . . .
C21 C20 S1 N1 83.7(3) . . . .
