#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102757.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_8102757
loop_
_publ_author_name
'Xiaochuan Li'
'Zhengzheng Guo'
'Young-A Son'
'Jiange Wang'
'Sheng Wang'
_publ_section_title
;
 Crystal structure of
 (4-(3,4-bis(2,5-dimethylthiophen-3-yl)cyclopent-3-en-1-yl)phenyl)
 methanol, C24H26OS2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C24 H26 O S2'
_chemical_formula_weight         394.57
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4931(10)
_cell_length_b                   40.201(3)
_cell_length_c                   8.487(7)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      2.95
_cell_volume                     4262(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29093
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+4.7010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                2655
_reflns_number_total             3966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3052.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4262.6(6)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               8102757
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1635(6) 0.2516(2) 1.1172(12) 0.134(2) Uani 0.510(6) 1 d PDU A 1
H1 H -0.2182 0.2530 1.0641 0.201 Uiso 0.510(6) 1 calc PR A 1
C18 C -0.0708(7) 0.2614(2) 1.0210(10) 0.136(2) Uani 0.510(6) 1 d PDU A 1
H18A H -0.0273 0.2770 1.0802 0.163 Uiso 0.510(6) 1 calc PR A 1
H18B H -0.0959 0.2726 0.9269 0.163 Uiso 0.510(6) 1 calc PR A 1
O1' O -0.1703(6) 0.2610(2) 0.9291(13) 0.134(2) Uani 0.490(6) 1 d PDU A 2
H1' H -0.1614 0.2502 0.8483 0.201 Uiso 0.490(6) 1 calc PR A 2
C18' C -0.0706(7) 0.2615(2) 1.0209(12) 0.136(2) Uani 0.490(6) 1 d PDU A 2
H18C H -0.0869 0.2602 1.1325 0.163 Uiso 0.490(6) 1 calc PR A 2
H18D H -0.0321 0.2820 1.0014 0.163 Uiso 0.490(6) 1 calc PR A 2
S1 S 0.43014(10) 0.02472(3) 1.16886(15) 0.0758(4) Uani 1 1 d . . .
S2 S 0.66645(9) 0.10019(3) 0.69007(16) 0.0751(4) Uani 1 1 d . . .
C1 C 0.2664(6) -0.01808(12) 1.0631(8) 0.114(2) Uani 1 1 d . . .
H1A H 0.2067 -0.0184 0.9918 0.171 Uiso 1 1 calc R . .
H1B H 0.2423 -0.0239 1.1670 0.171 Uiso 1 1 calc R . .
H1C H 0.3191 -0.0339 1.0287 0.171 Uiso 1 1 calc R . .
C2 C 0.3147(4) 0.01607(11) 1.0660(6) 0.0749(13) Uani 1 1 d . . .
C3 C 0.2786(3) 0.04384(10) 0.9927(5) 0.0628(11) Uani 1 1 d . . .
H3 H 0.2164 0.0443 0.9325 0.075 Uiso 1 1 calc R . .
C4 C 0.3444(3) 0.07230(9) 1.0161(5) 0.0531(9) Uani 1 1 d . . .
C5 C 0.4305(3) 0.06592(10) 1.1116(5) 0.0575(10) Uani 1 1 d . . .
C6 C 0.5164(3) 0.08866(13) 1.1703(6) 0.0752(13) Uani 1 1 d . . .
H6A H 0.5738 0.0894 1.0951 0.113 Uiso 1 1 calc R . .
H6B H 0.5430 0.0806 1.2693 0.113 Uiso 1 1 calc R . .
H6C H 0.4876 0.1106 1.1840 0.113 Uiso 1 1 calc R . .
C7 C 0.3189(3) 0.10513(9) 0.9479(4) 0.0530(9) Uani 1 1 d . . .
C8 C 0.2068(3) 0.11911(9) 0.9570(5) 0.0566(10) Uani 1 1 d . . .
H8A H 0.1880 0.1246 1.0648 0.068 Uiso 1 1 calc R . .
H8B H 0.1550 0.1034 0.9161 0.068 Uiso 1 1 calc R . .
C9 C 0.2110(3) 0.15044(10) 0.8545(5) 0.0632(11) Uani 1 1 d . . .
H9 H 0.1929 0.1436 0.7470 0.076 Uiso 1 1 calc R . .
C10 C 0.3315(3) 0.15998(10) 0.8537(5) 0.0571(10) Uani 1 1 d . . .
H10A H 0.3521 0.1698 0.7538 0.069 Uiso 1 1 calc R . .
H10B H 0.3481 0.1754 0.9381 0.069 Uiso 1 1 calc R . .
C11 C 0.3864(3) 0.12678(9) 0.8790(5) 0.0530(9) Uani 1 1 d . . .
C12 C 0.1366(3) 0.17901(10) 0.8963(5) 0.0605(10) Uani 1 1 d D A .
C13 C 0.0416(3) 0.17447(10) 0.9726(5) 0.0619(11) Uani 1 1 d D . .
H13 H 0.0217 0.1530 1.0013 0.074 Uiso 1 1 calc R . .
C14 C -0.0261(3) 0.20051(11) 1.0088(6) 0.0726(12) Uani 1 1 d D A .
H14 H -0.0905 0.1961 1.0595 0.087 Uiso 1 1 calc R . .
C15 C -0.0016(4) 0.23178(12) 0.9730(9) 0.114(2) Uani 1 1 d D . .
C16 C 0.0909(5) 0.23639(14) 0.8821(11) 0.139(2) Uani 1 1 d DU A .
H16 H 0.1065 0.2575 0.8437 0.167 Uiso 1 1 calc R . .
C17 C 0.1599(4) 0.21036(13) 0.8480(9) 0.121(2) Uani 1 1 d DU . .
H17 H 0.2224 0.2144 0.7917 0.145 Uiso 1 1 calc R A .
C19 C 0.4768(4) 0.06387(11) 0.6947(6) 0.0721(12) Uani 1 1 d . . .
H19A H 0.4874 0.0467 0.7720 0.108 Uiso 1 1 calc R . .
H19B H 0.5042 0.0565 0.5950 0.108 Uiso 1 1 calc R . .
H19C H 0.4018 0.0686 0.6851 0.108 Uiso 1 1 calc R . .
C20 C 0.5344(3) 0.09459(10) 0.7447(5) 0.0595(10) Uani 1 1 d . . .
C21 C 0.4981(3) 0.12169(9) 0.8260(5) 0.0540(9) Uani 1 1 d . . .
C22 C 0.5789(3) 0.14632(11) 0.8433(5) 0.0617(11) Uani 1 1 d . . .
H22 H 0.5672 0.1663 0.8961 0.074 Uiso 1 1 calc R . .
C23 C 0.6740(3) 0.13856(11) 0.7770(6) 0.0674(11) Uani 1 1 d . . .
C24 C 0.7756(4) 0.15852(14) 0.7763(8) 0.1000(18) Uani 1 1 d . . .
H24A H 0.7640 0.1792 0.8302 0.150 Uiso 1 1 calc R . .
H24B H 0.7967 0.1629 0.6695 0.150 Uiso 1 1 calc R . .
H24C H 0.8310 0.1462 0.8287 0.150 Uiso 1 1 calc R . .
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
C18 O1 H1 109.5 . . ?
O1 C18 C15 112.7(7) . . ?
O1 C18 H18A 109.1 . . ?
C15 C18 H18A 109.1 . . ?
O1 C18 H18B 109.1 . . ?
C15 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18' O1' H1' 109.5 . . ?
O1' C18' C15 109.2(7) . . ?
O1' C18' H18C 109.8 . . ?
C15 C18' H18C 109.8 . . ?
O1' C18' H18D 109.8 . . ?
C15 C18' H18D 109.8 . . ?
H18C C18' H18D 108.3 . . ?
C2 S1 C5 93.0(2) . . ?
C23 S2 C20 93.1(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 127.8(5) . . ?
C3 C2 S1 110.2(3) . . ?
C1 C2 S1 122.0(4) . . ?
C2 C3 C4 114.0(4) . . ?
C2 C3 H3 123.0 . . ?
C4 C3 H3 123.0 . . ?
C5 C4 C3 112.6(4) . . ?
C5 C4 C7 124.6(4) . . ?
C3 C4 C7 122.7(4) . . ?
C4 C5 C6 130.2(4) . . ?
C4 C5 S1 110.1(3) . . ?
C6 C5 S1 119.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C7 C4 127.9(3) . . ?
C11 C7 C8 111.2(3) . . ?
C4 C7 C8 120.8(3) . . ?
C7 C8 C9 104.2(3) . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C12 C9 C8 117.9(4) . . ?
C12 C9 C10 114.0(4) . . ?
C8 C9 C10 103.8(3) . . ?
C12 C9 H9 106.8 . . ?
C8 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C11 C10 C9 102.7(3) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C7 C11 C21 129.3(3) . . ?
C7 C11 C10 110.4(3) . . ?
C21 C11 C10 120.3(3) . . ?
C17 C12 C13 117.0(4) . . ?
C17 C12 C9 120.0(4) . . ?
C13 C12 C9 122.8(4) . . ?
C12 C13 C14 122.5(4) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.2(5) . . ?
C14 C15 C18 123.1(5) . . ?
C16 C15 C18 120.7(5) . . ?
C14 C15 C18' 123.2(6) . . ?
C16 C15 C18' 120.6(6) . . ?
C18 C15 C18' 0.1(6) . . ?
C17 C16 C15 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C12 C17 C16 120.3(5) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C19 130.0(4) . . ?
C21 C20 S2 110.4(3) . . ?
C19 C20 S2 119.5(3) . . ?
C20 C21 C22 111.8(4) . . ?
C20 C21 C11 125.2(4) . . ?
C22 C21 C11 122.8(3) . . ?
C23 C22 C21 114.9(4) . . ?
C23 C22 H22 122.6 . . ?
C21 C22 H22 122.6 . . ?
C22 C23 C24 128.4(4) . . ?
C22 C23 S2 109.8(3) . . ?
C24 C23 S2 121.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O1 C18 1.471(8) . ?
O1 H1 0.8200 . ?
C18 C15 1.527(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1' C18' 1.469(8) . ?
O1' H1' 0.8200 . ?
C18' C15 1.527(9) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
S1 C2 1.721(5) . ?
S1 C5 1.726(4) . ?
S2 C23 1.712(5) . ?
S2 C20 1.728(4) . ?
C1 C2 1.500(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.355(6) . ?
C3 C4 1.422(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 C7 1.476(5) . ?
C5 C6 1.495(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C11 1.345(5) . ?
C7 C8 1.511(5) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.520(6) . ?
C9 C10 1.553(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.516(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C21 1.481(5) . ?
C12 C17 1.357(6) . ?
C12 C13 1.364(6) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.329(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(8) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.491(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.367(5) . ?
C21 C22 1.422(5) . ?
C22 C23 1.352(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.501(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
O1 H1 O1 0.82 1.56 2.165(15) 128.6 2_455
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
C5 S1 C2 C3 -0.5(4) . . . . ?
C5 S1 C2 C1 179.3(5) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
S1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C3 C4 C7 -179.4(4) . . . . ?
C3 C4 C5 C6 -177.8(4) . . . . ?
C7 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 S1 0.9(4) . . . . ?
C7 C4 C5 S1 178.9(3) . . . . ?
C2 S1 C5 C4 -0.3(3) . . . . ?
C2 S1 C5 C6 178.6(4) . . . . ?
C5 C4 C7 C11 44.6(6) . . . . ?
C3 C4 C7 C11 -137.5(4) . . . . ?
C5 C4 C7 C8 -132.2(4) . . . . ?
C3 C4 C7 C8 45.6(6) . . . . ?
C11 C7 C8 C9 10.3(5) . . . . ?
C4 C7 C8 C9 -172.4(3) . . . . ?
C7 C8 C9 C12 -150.5(4) . . . . ?
C7 C8 C9 C10 -23.3(4) . . . . ?
C12 C9 C10 C11 156.9(3) . . . . ?
C8 C9 C10 C11 27.3(4) . . . . ?
C4 C7 C11 C21 12.6(7) . . . . ?
C8 C7 C11 C21 -170.4(4) . . . . ?
C4 C7 C11 C10 -169.2(4) . . . . ?
C8 C7 C11 C10 7.9(5) . . . . ?
C9 C10 C11 C7 -22.4(4) . . . . ?
C9 C10 C11 C21 156.0(4) . . . . ?
C8 C9 C12 C17 157.9(5) . . . . ?
C10 C9 C12 C17 35.7(7) . . . . ?
C8 C9 C12 C13 -26.8(6) . . . . ?
C10 C9 C12 C13 -149.0(4) . . . . ?
C17 C12 C13 C14 -3.9(8) . . . . ?
C9 C12 C13 C14 -179.3(4) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 C16 6.5(10) . . . . ?
C13 C14 C15 C18 -175.7(6) . . . . ?
C13 C14 C15 C18' -175.7(6) . . . . ?
O1 C18 C15 C14 2.9(11) . . . . ?
O1 C18 C15 C16 -179.4(8) . . . . ?
O1 C18 C15 C18' -178(100) . . . . ?
O1' C18' C15 C14 -70.4(11) . . . . ?
O1' C18' C15 C16 107.3(10) . . . . ?
O1' C18' C15 C18 -71(100) . . . . ?
C14 C15 C16 C17 -7.6(12) . . . . ?
C18 C15 C16 C17 174.5(8) . . . . ?
C18' C15 C16 C17 174.5(8) . . . . ?
C13 C12 C17 C16 2.7(10) . . . . ?
C9 C12 C17 C16 178.3(7) . . . . ?
C15 C16 C17 C12 3.1(13) . . . . ?
C23 S2 C20 C21 0.5(3) . . . . ?
C23 S2 C20 C19 177.8(4) . . . . ?
C19 C20 C21 C22 -177.5(4) . . . . ?
S2 C20 C21 C22 -0.6(4) . . . . ?
C19 C20 C21 C11 -2.4(7) . . . . ?
S2 C20 C21 C11 174.5(3) . . . . ?
C7 C11 C21 C20 44.2(7) . . . . ?
C10 C11 C21 C20 -134.0(4) . . . . ?
C7 C11 C21 C22 -141.3(4) . . . . ?
C10 C11 C21 C22 40.6(6) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C11 C21 C22 C23 -174.9(4) . . . . ?
C21 C22 C23 C24 -178.8(5) . . . . ?
C21 C22 C23 S2 0.1(5) . . . . ?
C20 S2 C23 C22 -0.3(4) . . . . ?
C20 S2 C23 C24 178.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207295
