#------------------------------------------------------------------------------
#$Date: 2022-01-26 04:53:06 +0200 (Wed, 26 Jan 2022) $
#$Revision: 272243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022525
loop_
_publ_author_name
'Grześkiewicz, Anita M.'
'Stefański, Tomasz'
'Dutkiewicz, Zbigniew'
'Kubicki, Maciej'
_publ_section_title
;
 Weak intermolecular interactions in a series of biologically active
 4'-methylthio-trans-stilbenes
;
_journal_coeditor_code           WP3023
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000420
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C18 H20 O3 S'
_chemical_formula_moiety         'C18 H20 O3 S'
_chemical_formula_sum            'C18 H20 O3 S'
_chemical_formula_weight         316.40
_chemical_name_common
;
3,4,5-Trimethoxy-4'-methylsulfanyl-trans-stilbene
;
_chemical_name_systematic
;
1-[(E)-2-(3,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.094(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9270(4)
_cell_length_b                   7.2754(3)
_cell_length_c                   40.2818(19)
_cell_measurement_reflns_used    4347
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.9100
_cell_measurement_theta_min      3.3600
_cell_volume                     3197.7(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            14744
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.317
_diffrn_reflns_theta_min         2.977
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0470
_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+1.4658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5810
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wp3023sup1.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022525
_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.
;
_shelxl_version_number           .2013
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.32347(16) 0.1101(3) 0.36336(4) 0.0150(4) Uani d 1 . .
C C2A 0.21929(16) 0.0855(3) 0.38112(5) 0.0156(4) Uani d 1 . .
H H2A 0.1405 0.0921 0.3700 0.019 Uiso calc 1 . .
C C3A 0.22963(16) 0.0513(3) 0.41504(5) 0.0159(4) Uani d 1 . .
O O3A 0.13277(11) 0.0197(2) 0.43436(3) 0.0218(3) Uani d 1 . .
C C31A 0.01356(17) 0.0085(3) 0.41835(5) 0.0253(5) Uani d 1 . .
H H31A 0.0144 -0.0799 0.4000 0.038 Uiso calc 1 . .
H H31B -0.0107 0.1296 0.4096 0.038 Uiso calc 1 . .
H H31C -0.0451 -0.0321 0.4344 0.038 Uiso calc 1 . .
C C4A 0.34488(16) 0.0420(3) 0.43173(4) 0.0143(4) Uani d 1 . .
O O4A 0.35464(11) -0.00736(19) 0.46451(3) 0.0174(3) Uani d 1 . .
C C42A 0.37446(19) 0.1443(3) 0.48713(5) 0.0241(4) Uani d 1 . .
H H42A 0.4491 0.2101 0.4818 0.036 Uiso calc 1 . .
H H42B 0.3835 0.0978 0.5100 0.036 Uiso calc 1 . .
H H42C 0.3043 0.2282 0.4851 0.036 Uiso calc 1 . .
C C5A 0.44953(16) 0.0672(3) 0.41380(4) 0.0147(4) Uani d 1 . .
O O5A 0.55763(11) 0.0481(2) 0.43216(3) 0.0192(3) Uani d 1 . .
C C51A 0.66764(16) 0.0534(3) 0.41469(5) 0.0203(4) Uani d 1 . .
H H51A 0.6629 -0.0376 0.3967 0.030 Uiso calc 1 . .
H H51B 0.7377 0.0251 0.4301 0.030 Uiso calc 1 . .
H H51C 0.6780 0.1763 0.4053 0.030 Uiso calc 1 . .
C C6A 0.43980(16) 0.1022(3) 0.37986(4) 0.0154(4) Uani d 1 . .
H H6A 0.5114 0.1207 0.3679 0.019 Uiso calc 1 . .
C C7A 0.30779(16) 0.1303(3) 0.32703(4) 0.0155(4) Uani d 1 . .
H H7A 0.2277 0.1097 0.3174 0.019 Uiso calc 1 . .
C C8A 0.39382(16) 0.1746(3) 0.30629(5) 0.0158(4) Uani d 1 . .
H H8A 0.4717 0.2084 0.3160 0.019 Uiso calc 1 . .
C C1'A 0.38024(16) 0.1762(3) 0.26988(4) 0.0140(4) Uani d 1 . .
C C2'A 0.47394(16) 0.2492(3) 0.25149(5) 0.0157(4) Uani d 1 . .
H H2'A 0.5436 0.3021 0.2629 0.019 Uiso calc 1 . .
C C3'A 0.46784(16) 0.2463(3) 0.21734(5) 0.0155(4) Uani d 1 . .
H H3'A 0.5327 0.2977 0.2056 0.019 Uiso calc 1 . .
C C4'A 0.36746(15) 0.1688(3) 0.19976(4) 0.0135(4) Uani d 1 . .
S S4'A 0.37190(4) 0.15985(8) 0.15622(2) 0.02039(13) Uani d 1 . .
C C41A 0.21376(17) 0.1311(3) 0.14232(5) 0.0212(4) Uani d 1 . .
H H41A 0.2051 0.1481 0.1182 0.032 Uiso calc 1 . .
H H41B 0.1635 0.2223 0.1532 0.032 Uiso calc 1 . .
H H41C 0.1865 0.0072 0.1480 0.032 Uiso calc 1 . .
C C5'A 0.27219(15) 0.0962(3) 0.21752(4) 0.0135(4) Uani d 1 . .
H H5'A 0.2025 0.0441 0.2059 0.016 Uiso calc 1 . .
C C6'A 0.27907(15) 0.1002(3) 0.25202(4) 0.0142(4) Uani d 1 . .
H H6'A 0.2137 0.0502 0.2638 0.017 Uiso calc 1 . .
C C1B 0.24956(17) 0.4361(3) 0.61267(4) 0.0154(4) Uani d 1 . .
C C2B 0.13261(17) 0.4710(3) 0.59876(5) 0.0170(4) Uani d 1 . .
H H2B 0.0645 0.4706 0.6125 0.020 Uiso calc 1 . .
C C3B 0.11494(16) 0.5063(3) 0.56498(5) 0.0165(4) Uani d 1 . .
O O3B 0.00344(11) 0.5411(2) 0.54931(3) 0.0219(3) Uani d 1 . .
C C31B -0.10282(16) 0.5127(3) 0.56762(5) 0.0213(4) Uani d 1 . .
H H31D -0.1762 0.5418 0.5535 0.032 Uiso calc 1 . .
H H31E -0.0993 0.5927 0.5872 0.032 Uiso calc 1 . .
H H31F -0.1061 0.3840 0.5747 0.032 Uiso calc 1 . .
C C4B 0.21489(16) 0.5116(3) 0.54475(4) 0.0163(4) Uani d 1 . .
O O4B 0.20078(12) 0.5488(2) 0.51144(3) 0.0202(3) Uani d 1 . .
C C42B 0.1625(3) 0.7320(3) 0.50383(6) 0.0439(7) Uani d 1 . .
H H42D 0.1712 0.7560 0.4801 0.066 Uiso calc 1 . .
H H42E 0.2134 0.8187 0.5171 0.066 Uiso calc 1 . .
H H42F 0.0765 0.7472 0.5090 0.066 Uiso calc 1 . .
C C5B 0.33243(16) 0.4725(3) 0.55861(5) 0.0157(4) Uani d 1 . .
C C6B 0.34987(16) 0.4355(3) 0.59241(5) 0.0162(4) Uani d 1 . .
H H6B 0.4297 0.4098 0.6018 0.019 Uiso calc 1 . .
C C1'B 0.36902(16) 0.3374(3) 0.70322(4) 0.0151(4) Uani d 1 . .
C C2'B 0.46956(16) 0.2490(3) 0.71888(5) 0.0163(4) Uani d 1 . .
H H2'B 0.5302 0.1969 0.7057 0.020 Uiso calc 1 . .
C C3'B 0.48306(15) 0.2356(3) 0.75291(5) 0.0144(4) Uani d 1 . .
H H3'B 0.5521 0.1732 0.7628 0.017 Uiso calc 1 . .
C C4'B 0.39701(15) 0.3122(2) 0.77304(4) 0.0122(4) Uani d 1 . .
S S4'B 0.42812(4) 0.29019(7) 0.81617(2) 0.01773(12) Uani d 1 . .
C C41B 0.2914(2) 0.3764(3) 0.83334(5) 0.0317(5) Uani d 1 . .
H H41D 0.2204 0.3074 0.8241 0.047 Uiso calc 1 . .
H H41E 0.2815 0.5068 0.8277 0.047 Uiso calc 1 . .
H H41F 0.2975 0.3621 0.8576 0.047 Uiso calc 1 . .
C C5'B 0.29495(15) 0.4007(3) 0.75807(4) 0.0142(4) Uani d 1 . .
H H5'B 0.2348 0.4532 0.7714 0.017 Uiso calc 1 . .
C C6'B 0.28167(16) 0.4117(3) 0.72358(5) 0.0155(4) Uani d 1 . .
H H6'B 0.2116 0.4712 0.7136 0.019 Uiso calc 1 . .
C C8B 0.36040(16) 0.3535(3) 0.66673(5) 0.0167(4) Uani d 1 . .
H H8B 0.4314 0.3243 0.6552 0.020 Uiso calc 1 . .
C C7B 0.26096(17) 0.4057(3) 0.64865(5) 0.0167(4) Uani d 1 . .
H H7B 0.1891 0.4256 0.6604 0.020 Uiso calc 1 . .
O O5B 0.42281(11) 0.47856(19) 0.53670(3) 0.0190(3) Uani d 1 . .
C C51B 0.54412(16) 0.4313(3) 0.54911(5) 0.0219(4) Uani d 1 . .
H H51D 0.5995 0.4318 0.5308 0.033 Uiso calc 1 . .
H H51E 0.5433 0.3085 0.5591 0.033 Uiso calc 1 . .
H H51F 0.5725 0.5211 0.5659 0.033 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C6A . . 119.82(16) ?
C2A C1A C7A . . 118.08(15) ?
C6A C1A C7A . . 121.94(16) ?
C3A C2A C1A . . 120.35(16) ?
C3A C2A H2A . . 119.8 ?
C1A C2A H2A . . 119.8 ?
O3A C3A C2A . . 124.52(16) ?
O3A C3A C4A . . 115.06(16) ?
C2A C3A C4A . . 120.40(17) ?
C3A O3A C31A . . 117.98(15) ?
O3A C31A H31A . . 109.5 ?
O3A C31A H31B . . 109.5 ?
H31A C31A H31B . . 109.5 ?
O3A C31A H31C . . 109.5 ?
H31A C31A H31C . . 109.5 ?
H31B C31A H31C . . 109.5 ?
O4A C4A C3A . . 119.93(16) ?
O4A C4A C5A . . 120.70(15) ?
C3A C4A C5A . . 119.11(16) ?
C4A O4A C42A . . 114.27(15) ?
O4A C42A H42A . . 109.5 ?
O4A C42A H42B . . 109.5 ?
H42A C42A H42B . . 109.5 ?
O4A C42A H42C . . 109.5 ?
H42A C42A H42C . . 109.5 ?
H42B C42A H42C . . 109.5 ?
O5A C5A C6A . . 124.71(16) ?
O5A C5A C4A . . 114.48(16) ?
C6A C5A C4A . . 120.77(16) ?
C5A O5A C51A . . 117.21(14) ?
O5A C51A H51A . . 109.5 ?
O5A C51A H51B . . 109.5 ?
H51A C51A H51B . . 109.5 ?
O5A C51A H51C . . 109.5 ?
H51A C51A H51C . . 109.5 ?
H51B C51A H51C . . 109.5 ?
C5A C6A C1A . . 119.53(16) ?
C5A C6A H6A . . 120.2 ?
C1A C6A H6A . . 120.2 ?
C8A C7A C1A . . 126.91(16) ?
C8A C7A H7A . . 116.5 ?
C1A C7A H7A . . 116.5 ?
C7A C8A C1'A . . 126.40(16) ?
C7A C8A H8A . . 116.8 ?
C1'A C8A H8A . . 116.8 ?
C6'A C1'A C2'A . . 117.22(16) ?
C6'A C1'A C8A . . 123.06(16) ?
C2'A C1'A C8A . . 119.66(16) ?
C3'A C2'A C1'A . . 121.78(16) ?
C3'A C2'A H2'A . . 119.1 ?
C1'A C2'A H2'A . . 119.1 ?
C2'A C3'A C4'A . . 120.64(16) ?
C2'A C3'A H3'A . . 119.7 ?
C4'A C3'A H3'A . . 119.7 ?
C3'A C4'A C5'A . . 118.73(16) ?
C3'A C4'A S4'A . . 117.31(14) ?
C5'A C4'A S4'A . . 123.91(14) ?
C4'A S4'A C41A . . 103.71(9) ?
S4'A C41A H41A . . 109.5 ?
S4'A C41A H41B . . 109.5 ?
H41A C41A H41B . . 109.5 ?
S4'A C41A H41C . . 109.5 ?
H41A C41A H41C . . 109.5 ?
H41B C41A H41C . . 109.5 ?
C6'A C5'A C4'A . . 120.19(16) ?
C6'A C5'A H5'A . . 119.9 ?
C4'A C5'A H5'A . . 119.9 ?
C5'A C6'A C1'A . . 121.43(16) ?
C5'A C6'A H6'A . . 119.3 ?
C1'A C6'A H6'A . . 119.3 ?
C2B C1B C6B . . 119.78(16) ?
C2B C1B C7B . . 116.95(16) ?
C6B C1B C7B . . 123.25(16) ?
C3B C2B C1B . . 120.31(17) ?
C3B C2B H2B . . 119.8 ?
C1B C2B H2B . . 119.8 ?
O3B C3B C2B . . 124.14(16) ?
O3B C3B C4B . . 115.53(16) ?
C2B C3B C4B . . 120.32(16) ?
C3B O3B C31B . . 117.75(15) ?
O3B C31B H31D . . 109.5 ?
O3B C31B H31E . . 109.5 ?
H31D C31B H31E . . 109.5 ?
O3B C31B H31F . . 109.5 ?
H31D C31B H31F . . 109.5 ?
H31E C31B H31F . . 109.5 ?
O4B C4B C3B . . 121.77(16) ?
O4B C4B C5B . . 118.86(16) ?
C3B C4B C5B . . 119.35(17) ?
C4B O4B C42B . . 114.31(16) ?
O4B C42B H42D . . 109.5 ?
O4B C42B H42E . . 109.5 ?
H42D C42B H42E . . 109.5 ?
O4B C42B H42F . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
O5B C5B C6B . . 125.13(16) ?
O5B C5B C4B . . 114.63(16) ?
C6B C5B C4B . . 120.22(17) ?
C5B C6B C1B . . 119.95(16) ?
C5B C6B H6B . . 120.0 ?
C1B C6B H6B . . 120.0 ?
C2'B C1'B C6'B . . 117.29(16) ?
C2'B C1'B C8B . . 119.65(16) ?
C6'B C1'B C8B . . 123.03(16) ?
C3'B C2'B C1'B . . 121.58(17) ?
C3'B C2'B H2'B . . 119.2 ?
C1'B C2'B H2'B . . 119.2 ?
C2'B C3'B C4'B . . 120.90(16) ?
C2'B C3'B H3'B . . 119.5 ?
C4'B C3'B H3'B . . 119.5 ?
C3'B C4'B C5'B . . 118.83(16) ?
C3'B C4'B S4'B . . 116.01(13) ?
C5'B C4'B S4'B . . 125.15(14) ?
C4'B S4'B C41B . . 103.20(9) ?
S4'B C41B H41D . . 109.5 ?
S4'B C41B H41E . . 109.5 ?
H41D C41B H41E . . 109.5 ?
S4'B C41B H41F . . 109.5 ?
H41D C41B H41F . . 109.5 ?
H41E C41B H41F . . 109.5 ?
C6'B C5'B C4'B . . 119.71(17) ?
C6'B C5'B H5'B . . 120.1 ?
C4'B C5'B H5'B . . 120.1 ?
C5'B C6'B C1'B . . 121.67(16) ?
C5'B C6'B H6'B . . 119.2 ?
C1'B C6'B H6'B . . 119.2 ?
C7B C8B C1'B . . 125.13(17) ?
C7B C8B H8B . . 117.4 ?
C1'B C8B H8B . . 117.4 ?
C8B C7B C1B . . 127.45(17) ?
C8B C7B H7B . . 116.3 ?
C1B C7B H7B . . 116.3 ?
C5B O5B C51B . . 117.14(14) ?
O5B C51B H51D . . 109.5 ?
O5B C51B H51E . . 109.5 ?
H51D C51B H51E . . 109.5 ?
O5B C51B H51F . . 109.5 ?
H51D C51B H51F . . 109.5 ?
H51E C51B H51F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.389(3) ?
C1A C6A . 1.403(2) ?
C1A C7A . 1.471(2) ?
C2A C3A . 1.387(2) ?
C2A H2A . 0.9500 ?
C3A O3A . 1.367(2) ?
C3A C4A . 1.397(2) ?
O3A C31A . 1.424(2) ?
C31A H31A . 0.9800 ?
C31A H31B . 0.9800 ?
C31A H31C . 0.9800 ?
C4A O4A . 1.367(2) ?
C4A C5A . 1.397(2) ?
O4A C42A . 1.440(2) ?
C42A H42A . 0.9800 ?
C42A H42B . 0.9800 ?
C42A H42C . 0.9800 ?
C5A O5A . 1.367(2) ?
C5A C6A . 1.389(2) ?
O5A C51A . 1.426(2) ?
C51A H51A . 0.9800 ?
C51A H51B . 0.9800 ?
C51A H51C . 0.9800 ?
C6A H6A . 0.9500 ?
C7A C8A . 1.331(3) ?
C7A H7A . 0.9500 ?
C8A C1'A . 1.466(2) ?
C8A H8A . 0.9500 ?
C1'A C6'A . 1.400(2) ?
C1'A C2'A . 1.400(3) ?
C2'A C3'A . 1.374(2) ?
C2'A H2'A . 0.9500 ?
C3'A C4'A . 1.392(2) ?
C3'A H3'A . 0.9500 ?
C4'A C5'A . 1.398(2) ?
C4'A S4'A . 1.7581(18) ?
S4'A C41A . 1.7998(19) ?
C41A H41A . 0.9800 ?
C41A H41B . 0.9800 ?
C41A H41C . 0.9800 ?
C5'A C6'A . 1.388(2) ?
C5'A H5'A . 0.9500 ?
C6'A H6'A . 0.9500 ?
C1B C2B . 1.391(3) ?
C1B C6B . 1.402(3) ?
C1B C7B . 1.465(2) ?
C2B C3B . 1.388(3) ?
C2B H2B . 0.9500 ?
C3B O3B . 1.365(2) ?
C3B C4B . 1.398(3) ?
O3B C31B . 1.424(2) ?
C31B H31D . 0.9800 ?
C31B H31E . 0.9800 ?
C31B H31F . 0.9800 ?
C4B O4B . 1.369(2) ?
C4B C5B . 1.402(2) ?
O4B C42B . 1.425(3) ?
C42B H42D . 0.9800 ?
C42B H42E . 0.9800 ?
C42B H42F . 0.9800 ?
C5B O5B . 1.360(2) ?
C5B C6B . 1.391(3) ?
C6B H6B . 0.9500 ?
C1'B C2'B . 1.394(2) ?
C1'B C6'B . 1.400(3) ?
C1'B C8B . 1.473(3) ?
C2'B C3'B . 1.374(2) ?
C2'B H2'B . 0.9500 ?
C3'B C4'B . 1.391(2) ?
C3'B H3'B . 0.9500 ?
C4'B C5'B . 1.396(2) ?
C4'B S4'B . 1.7594(17) ?
S4'B C41B . 1.794(2) ?
C41B H41D . 0.9800 ?
C41B H41E . 0.9800 ?
C41B H41F . 0.9800 ?
C5'B C6'B . 1.391(2) ?
C5'B H5'B . 0.9500 ?
C6'B H6'B . 0.9500 ?
C8B C7B . 1.330(3) ?
C8B H8B . 0.9500 ?
C7B H7B . 0.9500 ?
O5B C51B . 1.433(2) ?
C51B H51D . 0.9800 ?
C51B H51E . 0.9800 ?
C51B H51F . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . -0.7(3) ?
C7A C1A C2A C3A . . . . 174.92(17) ?
C1A C2A C3A O3A . . . . -177.86(18) ?
C1A C2A C3A C4A . . . . 0.3(3) ?
C2A C3A O3A C31A . . . . 4.5(3) ?
C4A C3A O3A C31A . . . . -173.74(17) ?
O3A C3A C4A O4A . . . . 4.0(3) ?
C2A C3A C4A O4A . . . . -174.35(17) ?
O3A C3A C4A C5A . . . . 178.16(16) ?
C2A C3A C4A C5A . . . . -0.2(3) ?
C3A C4A O4A C42A . . . . -101.9(2) ?
C5A C4A O4A C42A . . . . 84.0(2) ?
O4A C4A C5A O5A . . . . -3.3(3) ?
C3A C4A C5A O5A . . . . -177.49(16) ?
O4A C4A C5A C6A . . . . 174.56(17) ?
C3A C4A C5A C6A . . . . 0.4(3) ?
C6A C5A O5A C51A . . . . -4.1(3) ?
C4A C5A O5A C51A . . . . 173.72(16) ?
O5A C5A C6A C1A . . . . 176.88(17) ?
C4A C5A C6A C1A . . . . -0.8(3) ?
C2A C1A C6A C5A . . . . 0.9(3) ?
C7A C1A C6A C5A . . . . -174.49(17) ?
C2A C1A C7A C8A . . . . 172.15(19) ?
C6A C1A C7A C8A . . . . -12.4(3) ?
C1A C7A C8A C1'A . . . . 173.35(18) ?
C7A C8A C1'A C6'A . . . . -11.4(3) ?
C7A C8A C1'A C2'A . . . . 171.54(19) ?
C6'A C1'A C2'A C3'A . . . . -0.2(3) ?
C8A C1'A C2'A C3'A . . . . 177.03(17) ?
C1'A C2'A C3'A C4'A . . . . -0.4(3) ?
C2'A C3'A C4'A C5'A . . . . 0.9(3) ?
C2'A C3'A C4'A S4'A . . . . -176.50(14) ?
C3'A C4'A S4'A C41A . . . . -160.45(15) ?
C5'A C4'A S4'A C41A . . . . 22.33(18) ?
C3'A C4'A C5'A C6'A . . . . -0.7(3) ?
S4'A C4'A C5'A C6'A . . . . 176.46(14) ?
C4'A C5'A C6'A C1'A . . . . 0.1(3) ?
C2'A C1'A C6'A C5'A . . . . 0.4(3) ?
C8A C1'A C6'A C5'A . . . . -176.78(17) ?
C6B C1B C2B C3B . . . . -0.5(3) ?
C7B C1B C2B C3B . . . . 178.16(17) ?
C1B C2B C3B O3B . . . . 179.71(18) ?
C1B C2B C3B C4B . . . . -1.5(3) ?
C2B C3B O3B C31B . . . . -9.7(3) ?
C4B C3B O3B C31B . . . . 171.52(17) ?
O3B C3B C4B O4B . . . . -0.2(3) ?
C2B C3B C4B O4B . . . . -179.02(17) ?
O3B C3B C4B C5B . . . . -178.24(17) ?
C2B C3B C4B C5B . . . . 2.9(3) ?
C3B C4B O4B C42B . . . . 67.6(3) ?
C5B C4B O4B C42B . . . . -114.3(2) ?
O4B C4B C5B O5B . . . . 0.9(3) ?
C3B C4B C5B O5B . . . . 179.00(17) ?
O4B C4B C5B C6B . . . . 179.54(17) ?
C3B C4B C5B C6B . . . . -2.3(3) ?
O5B C5B C6B C1B . . . . 178.92(18) ?
C4B C5B C6B C1B . . . . 0.4(3) ?
C2B C1B C6B C5B . . . . 1.0(3) ?
C7B C1B C6B C5B . . . . -177.50(18) ?
C6'B C1'B C2'B C3'B . . . . -0.2(3) ?
C8B C1'B C2'B C3'B . . . . 178.07(17) ?
C1'B C2'B C3'B C4'B . . . . -0.8(3) ?
C2'B C3'B C4'B C5'B . . . . 1.1(3) ?
C2'B C3'B C4'B S4'B . . . . -178.29(14) ?
C3'B C4'B S4'B C41B . . . . -172.99(15) ?
C5'B C4'B S4'B C41B . . . . 7.66(19) ?
C3'B C4'B C5'B C6'B . . . . -0.4(3) ?
S4'B C4'B C5'B C6'B . . . . 178.91(14) ?
C4'B C5'B C6'B C1'B . . . . -0.6(3) ?
C2'B C1'B C6'B C5'B . . . . 0.9(3) ?
C8B C1'B C6'B C5'B . . . . -177.33(17) ?
C2'B C1'B C8B C7B . . . . 167.97(19) ?
C6'B C1'B C8B C7B . . . . -13.8(3) ?
C1'B C8B C7B C1B . . . . 175.50(18) ?
C2B C1B C7B C8B . . . . 173.1(2) ?
C6B C1B C7B C8B . . . . -8.3(3) ?
C6B C5B O5B C51B . . . . 4.3(3) ?
C4B C5B O5B C51B . . . . -177.12(17) ?

_cod_database_fobs_code 2022525
