#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025162.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_4025162
loop_
_publ_author_name
'Sethuraman Indumathi'
'Subbu Perumal'
'J. Carlos Menéndez'
_publ_contact_author_address
;
Department of Organic Chemistry
School of Chemistry
Madurai Kamaraj University
Madurai 625 021
India
;
_publ_contact_author_email       subbu.perum@gmail.com
_publ_contact_author_name        'Prof.Subbu Perumal'
_publ_contact_author_phone       '0452 2459845'
_publ_section_title
;
 l-Proline-Catalyzed Three-Component Domino [3+2+1] Annulation for the
 Regio- and Diastereoselective Synthesis of Highly Substituted
 Thienothiopyrans Containing Three or Four Stereocenters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              472
_journal_page_last               475
_journal_paper_doi               10.1021/jo9021327
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C31 H29 Cl O5 S2'
_chemical_formula_sum            'C31 H29 Cl O5 S2'
_chemical_formula_weight         581.11
_chemical_melting_point          186
_chemical_name_systematic
;
 Ethyl 4-(4-chlorobenzoyl)-2,7-di(4-methylphenyl)-5,5-dioxo-
2,3,4,5,6,7-hexahydro-5-thieno[3,2-c]thiopyran-6-carboxylate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             16.12.07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.01
_cell_angle_beta                 91.64
_cell_angle_gamma                108.81
_cell_formula_units_Z            2
_cell_length_a                   10.937
_cell_length_b                   12.082
_cell_length_c                   12.285
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.12
_cell_volume                     1455.812
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, (1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP & PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MACH3-Nonius sealed tube'
_diffrn_measurement_method       ω-2θ
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '[North et al., 1968]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0456
_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)+(0.1020P)²+0.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                3681
_reflns_number_total             5096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9021327_si_001.cif
_cod_data_source_block           mi1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1455.6
_cod_database_code               4025162
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34671(7) 0.00059(6) 0.36353(6) 0.0442(2) Uani 1 1 d . . .
S2 S 0.34439(8) 0.38409(8) 0.60367(7) 0.0592(3) Uani 1 1 d . . .
Cl Cl 0.82748(11) -0.09806(10) -0.02637(9) 0.0848(3) Uani 1 1 d . . .
O3 O 0.3598(2) -0.08769(19) 0.26247(19) 0.0595(6) Uani 1 1 d . . .
O2 O 0.3274(2) -0.0329(2) 0.4662(2) 0.0609(6) Uani 1 1 d . . .
O1 O 0.4785(3) 0.2294(2) 0.24752(19) 0.0661(7) Uani 1 1 d . . .
O5 O 0.0033(2) -0.0756(2) 0.3443(2) 0.0710(7) Uani 1 1 d . . .
O4 O 0.0959(2) -0.1226(2) 0.18548(19) 0.0661(6) Uani 1 1 d . . .
C26 C 0.3416(3) 0.2494(3) 0.4966(2) 0.0421(6) Uani 1 1 d . . .
C7 C 0.6147(3) 0.5528(3) 0.8465(2) 0.0477(7) Uani 1 1 d . . .
H7 H 0.6197 0.6259 0.8332 0.057 Uiso 1 1 calc R . .
C24 C 0.2182(3) 0.0553(2) 0.3335(2) 0.0397(6) Uani 1 1 d . . .
H24 H 0.2400 0.0917 0.2719 0.048 Uiso 1 1 calc R . .
C28 C 0.4856(3) 0.1392(2) 0.3937(2) 0.0403(6) Uani 1 1 d . . .
H28 H 0.5589 0.1268 0.4300 0.048 Uiso 1 1 calc R . .
C27 C 0.4589(3) 0.2445(3) 0.4768(2) 0.0420(6) Uani 1 1 d . . .
C25 C 0.2083(3) 0.1564(2) 0.4403(2) 0.0396(6) Uani 1 1 d . . .
H25 H 0.1685 0.1168 0.4960 0.047 Uiso 1 1 calc R . .
C6 C 0.1203(3) 0.2200(2) 0.4071(2) 0.0404(6) Uani 1 1 d . . .
C18 C 0.6054(3) 0.1016(3) 0.2110(2) 0.0438(6) Uani 1 1 d . . .
C12 C 0.5651(3) 0.4422(3) 0.7580(2) 0.0468(7) Uani 1 1 d . . .
C9 C 0.6516(3) 0.4501(3) 0.9783(3) 0.0524(7) Uani 1 1 d . . .
C8 C 0.6569(3) 0.5554(3) 0.9546(3) 0.0518(7) Uani 1 1 d . . .
H8 H 0.6898 0.6308 1.0130 0.062 Uiso 1 1 calc R . .
C1 C 0.1563(3) 0.2885(3) 0.3333(3) 0.0522(7) Uani 1 1 d . . .
H1 H 0.2324 0.2917 0.3003 0.063 Uiso 1 1 calc R . .
C31 C 0.5223(3) 0.1623(3) 0.2793(2) 0.0443(7) Uani 1 1 d . . .
C17 C 0.6220(3) 0.1151(3) 0.1031(3) 0.0514(7) Uani 1 1 d . . .
H17 H 0.5847 0.1646 0.0789 0.062 Uiso 1 1 calc R . .
C29 C 0.5728(3) 0.3583(3) 0.5420(3) 0.0552(8) Uani 1 1 d . . .
H29A H 0.6111 0.4034 0.4906 0.066 Uiso 1 1 calc R . .
H29B H 0.6390 0.3349 0.5742 0.066 Uiso 1 1 calc R . .
C30 C 0.5236(3) 0.4402(3) 0.6393(3) 0.0526(8) Uani 1 1 d . . .
H30 H 0.5579 0.5249 0.6366 0.063 Uiso 1 1 calc R . .
C16 C 0.6926(3) 0.0565(3) 0.0314(3) 0.0578(8) Uani 1 1 d . . .
H16 H 0.7043 0.0671 -0.0400 0.069 Uiso 1 1 calc R . .
C13 C 0.6633(3) 0.0282(3) 0.2459(3) 0.0575(8) Uani 1 1 d . . .
H13 H 0.6549 0.0194 0.3183 0.069 Uiso 1 1 calc R . .
C23 C 0.0921(3) -0.0541(3) 0.2903(3) 0.0483(7) Uani 1 1 d . . .
C5 C 0.0061(3) 0.2156(3) 0.4529(3) 0.0559(8) Uani 1 1 d . . .
H5 H -0.0211 0.1687 0.5015 0.067 Uiso 1 1 calc R . .
C2 C 0.0805(4) 0.3524(3) 0.3079(3) 0.0617(9) Uani 1 1 d . . .
H2 H 0.1062 0.3974 0.2576 0.074 Uiso 1 1 calc R . .
C11 C 0.5569(4) 0.3357(3) 0.7823(3) 0.0709(11) Uani 1 1 d . . .
H11 H 0.5217 0.2599 0.7247 0.085 Uiso 1 1 calc R . .
C3 C -0.0331(3) 0.3502(3) 0.3563(3) 0.0605(9) Uani 1 1 d . . .
C20 C 0.7001(4) 0.4535(4) 1.0965(3) 0.0715(10) Uani 1 1 d . . .
H20A H 0.6886 0.3712 1.0961 0.107 Uiso 1 1 calc R . .
H20B H 0.6516 0.4884 1.1520 0.107 Uiso 1 1 calc R . .
H20C H 0.7909 0.5031 1.1162 0.107 Uiso 1 1 calc R . .
C15 C 0.7455(3) -0.0179(3) 0.0672(3) 0.0562(8) Uani 1 1 d . . .
C4 C -0.0690(3) 0.2801(3) 0.4275(3) 0.0667(9) Uani 1 1 d . . .
H4 H -0.1457 0.2757 0.4597 0.080 Uiso 1 1 calc R . .
C14 C 0.7335(4) -0.0318(3) 0.1737(3) 0.0655(9) Uani 1 1 d . . .
H14 H 0.7719 -0.0808 0.1972 0.079 Uiso 1 1 calc R . .
C10 C 0.6000(4) 0.3395(3) 0.8901(3) 0.0701(10) Uani 1 1 d . . .
H10 H 0.5942 0.2664 0.9039 0.084 Uiso 1 1 calc R . .
C19 C -0.1151(4) 0.4218(4) 0.3308(4) 0.0928(14) Uani 1 1 d . . .
H19A H -0.0748 0.4657 0.2801 0.139 Uiso 1 1 calc R . .
H19B H -0.1217 0.4794 0.4012 0.139 Uiso 1 1 calc R . .
H19C H -0.2006 0.3656 0.2950 0.139 Uiso 1 1 calc R . .
C22 C -0.0085(4) -0.2415(3) 0.1390(4) 0.0835(12) Uani 1 1 d . . .
H22A H -0.0234 -0.2832 0.1966 0.100 Uiso 1 1 calc R . .
H22B H -0.0885 -0.2295 0.1184 0.100 Uiso 1 1 calc R . .
C21 C 0.0265(6) -0.3140(6) 0.0412(8) 0.201(5) Uani 1 1 d . . .
H21A H -0.0421 -0.3926 0.0104 0.302 Uiso 1 1 calc R . .
H21B H 0.1054 -0.3261 0.0622 0.302 Uiso 1 1 calc R . .
H21C H 0.0402 -0.2728 -0.0158 0.302 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'
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
_geom_angle_publ_flag
O3 S1 O2 118.74(14) . . ?
O3 S1 C28 108.44(13) . . ?
O2 S1 C28 109.19(13) . . ?
O3 S1 C24 110.09(13) . . ?
O2 S1 C24 108.34(13) . . ?
C28 S1 C24 100.48(12) . . ?
C26 S2 C30 92.84(14) . . ?
C23 O4 C22 116.9(3) . . ?
C27 C26 C25 129.3(2) . . ?
C27 C26 S2 114.2(2) . . ?
C25 C26 S2 116.5(2) . . ?
C12 C7 C8 120.5(3) . . ?
C23 C24 C25 113.0(2) . . ?
C23 C24 S1 108.70(18) . . ?
C25 C24 S1 110.62(17) . . ?
C27 C28 C31 113.3(2) . . ?
C27 C28 S1 110.1(2) . . ?
C31 C28 S1 109.26(18) . . ?
C26 C27 C28 125.7(3) . . ?
C26 C27 C29 115.6(3) . . ?
C28 C27 C29 118.7(3) . . ?
C26 C25 C6 110.8(2) . . ?
C26 C25 C24 111.4(2) . . ?
C6 C25 C24 109.8(2) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C25 121.4(3) . . ?
C1 C6 C25 120.5(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C31 117.4(3) . . ?
C13 C18 C31 124.1(3) . . ?
C7 C12 C11 117.8(3) . . ?
C7 C12 C30 120.3(3) . . ?
C11 C12 C30 121.9(3) . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C20 121.8(3) . . ?
C10 C9 C20 120.8(3) . . ?
C9 C8 C7 121.9(3) . . ?
C2 C1 C6 120.8(3) . . ?
O1 C31 C18 121.7(3) . . ?
O1 C31 C28 117.7(3) . . ?
C18 C31 C28 120.6(2) . . ?
C16 C17 C18 121.1(3) . . ?
C27 C29 C30 108.7(3) . . ?
C12 C30 C29 114.3(2) . . ?
C12 C30 S2 112.2(2) . . ?
C29 C30 S2 106.15(19) . . ?
C15 C16 C17 119.0(3) . . ?
C14 C13 C18 120.6(3) . . ?
O5 C23 O4 125.2(3) . . ?
O5 C23 C24 124.6(3) . . ?
O4 C23 C24 110.2(3) . . ?
C6 C5 C4 120.9(3) . . ?
C1 C2 C3 121.1(3) . . ?
C10 C11 C12 121.3(3) . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 C19 121.1(4) . . ?
C2 C3 C19 121.5(4) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 Cl 118.8(3) . . ?
C14 C15 Cl 119.5(3) . . ?
C3 C4 C5 121.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C11 C10 C9 121.1(3) . . ?
C21 C22 O4 109.3(4) . . ?
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
S1 O3 1.426(2) . ?
S1 O2 1.434(2) . ?
S1 C28 1.793(3) . ?
S1 C24 1.806(3) . ?
S2 C26 1.758(3) . ?
S2 C30 1.847(3) . ?
Cl C15 1.741(3) . ?
O1 C31 1.210(3) . ?
O5 C23 1.194(4) . ?
O4 C23 1.321(4) . ?
O4 C22 1.455(4) . ?
C26 C27 1.330(4) . ?
C26 C25 1.516(4) . ?
C7 C12 1.382(4) . ?
C7 C8 1.382(4) . ?
C24 C23 1.517(4) . ?
C24 C25 1.544(4) . ?
C28 C27 1.497(4) . ?
C28 C31 1.550(4) . ?
C27 C29 1.509(4) . ?
C25 C6 1.523(4) . ?
C6 C5 1.377(4) . ?
C6 C1 1.383(4) . ?
C18 C17 1.392(4) . ?
C18 C13 1.393(4) . ?
C18 C31 1.477(4) . ?
C12 C11 1.381(4) . ?
C12 C30 1.506(4) . ?
C9 C8 1.371(4) . ?
C9 C10 1.382(4) . ?
C9 C20 1.515(4) . ?
C1 C2 1.385(4) . ?
C17 C16 1.379(4) . ?
C29 C30 1.545(4) . ?
C16 C15 1.374(5) . ?
C13 C14 1.387(4) . ?
C5 C4 1.385(5) . ?
C2 C3 1.389(5) . ?
C11 C10 1.376(5) . ?
C3 C4 1.371(5) . ?
C3 C19 1.513(5) . ?
C15 C14 1.371(5) . ?
C22 C21 1.410(7) . ?
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
C30 S2 C26 C27 -5.0(2) . . . . ?
C30 S2 C26 C25 175.0(2) . . . . ?
O3 S1 C24 C23 58.6(2) . . . . ?
O2 S1 C24 C23 -72.8(2) . . . . ?
C28 S1 C24 C23 172.78(19) . . . . ?
O3 S1 C24 C25 -176.79(18) . . . . ?
O2 S1 C24 C25 51.9(2) . . . . ?
C28 S1 C24 C25 -62.6(2) . . . . ?
O3 S1 C28 C27 163.82(17) . . . . ?
O2 S1 C28 C27 -65.4(2) . . . . ?
C24 S1 C28 C27 48.36(19) . . . . ?
O3 S1 C28 C31 38.8(2) . . . . ?
O2 S1 C28 C31 169.51(18) . . . . ?
C24 S1 C28 C31 -76.7(2) . . . . ?
C25 C26 C27 C28 -2.3(5) . . . . ?
S2 C26 C27 C28 177.7(2) . . . . ?
C25 C26 C27 C29 175.3(3) . . . . ?
S2 C26 C27 C29 -4.6(3) . . . . ?
C31 C28 C27 C26 101.5(3) . . . . ?
S1 C28 C27 C26 -21.2(3) . . . . ?
C31 C28 C27 C29 -76.1(3) . . . . ?
S1 C28 C27 C29 161.2(2) . . . . ?
C27 C26 C25 C6 -133.4(3) . . . . ?
S2 C26 C25 C6 46.6(3) . . . . ?
C27 C26 C25 C24 -10.8(4) . . . . ?
S2 C26 C25 C24 169.23(18) . . . . ?
C23 C24 C25 C26 167.2(2) . . . . ?
S1 C24 C25 C26 45.1(3) . . . . ?
C23 C24 C25 C6 -69.6(3) . . . . ?
S1 C24 C25 C6 168.22(19) . . . . ?
C26 C25 C6 C5 -118.8(3) . . . . ?
C24 C25 C6 C5 117.7(3) . . . . ?
C26 C25 C6 C1 58.4(3) . . . . ?
C24 C25 C6 C1 -65.1(3) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
C8 C7 C12 C30 -177.9(3) . . . . ?
C10 C9 C8 C7 -1.2(5) . . . . ?
C20 C9 C8 C7 178.9(3) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
C5 C6 C1 C2 1.1(5) . . . . ?
C25 C6 C1 C2 -176.2(3) . . . . ?
C17 C18 C31 O1 -5.9(4) . . . . ?
C13 C18 C31 O1 176.9(3) . . . . ?
C17 C18 C31 C28 172.7(3) . . . . ?
C13 C18 C31 C28 -4.5(4) . . . . ?
C27 C28 C31 O1 -28.7(4) . . . . ?
S1 C28 C31 O1 94.4(3) . . . . ?
C27 C28 C31 C18 152.6(3) . . . . ?
S1 C28 C31 C18 -84.2(3) . . . . ?
C13 C18 C17 C16 0.7(5) . . . . ?
C31 C18 C17 C16 -176.7(3) . . . . ?
C26 C27 C29 C30 14.2(4) . . . . ?
C28 C27 C29 C30 -168.0(2) . . . . ?
C7 C12 C30 C29 133.8(3) . . . . ?
C11 C12 C30 C29 -45.4(5) . . . . ?
C7 C12 C30 S2 -105.4(3) . . . . ?
C11 C12 C30 S2 75.5(4) . . . . ?
C27 C29 C30 C12 107.9(3) . . . . ?
C27 C29 C30 S2 -16.3(3) . . . . ?
C26 S2 C30 C12 -113.1(2) . . . . ?
C26 S2 C30 C29 12.3(2) . . . . ?
C18 C17 C16 C15 1.0(5) . . . . ?
C17 C18 C13 C14 -1.3(5) . . . . ?
C31 C18 C13 C14 176.0(3) . . . . ?
C22 O4 C23 O5 -8.8(5) . . . . ?
C22 O4 C23 C24 170.3(3) . . . . ?
C25 C24 C23 O5 -15.7(4) . . . . ?
S1 C24 C23 O5 107.5(3) . . . . ?
C25 C24 C23 O4 165.1(2) . . . . ?
S1 C24 C23 O4 -71.6(3) . . . . ?
C1 C6 C5 C4 -1.3(5) . . . . ?
C25 C6 C5 C4 175.9(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C7 C12 C11 C10 -1.7(6) . . . . ?
C30 C12 C11 C10 177.4(4) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C19 178.8(3) . . . . ?
C17 C16 C15 C14 -2.3(5) . . . . ?
C17 C16 C15 Cl 176.8(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C19 C3 C4 C5 -179.1(3) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C16 C15 C14 C13 1.7(5) . . . . ?
Cl C15 C14 C13 -177.3(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C20 C9 C10 C11 -179.3(4) . . . . ?
C23 O4 C22 C21 -165.6(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 44633701
