#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025163.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_4025163
loop_
_publ_author_name
'Sethuraman Indumathi'
'Subbu Perumal'
'J. Carlos Menéndez'
_publ_contact_author_address
;
Department of Physics
Thiagarajar College
Madurai - 625 009
India
;
_publ_contact_author_email       vasan692000@yahoo.co.in
_publ_contact_author_fax         '91 452 2312375'
_publ_contact_author_name        'Dr.N. Srinivasan'
_publ_contact_author_phone       '91 452 2311875'
_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         'C26 H27 Cl O6 S2'
_chemical_formula_sum            'C26 H27 Cl O6 S2'
_chemical_formula_weight         535.08
_chemical_name_systematic
;
Diethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-2,3,4,5,6,7-
hexahydro-5-thieno[3,2-c]thiopyran-4,6-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.100(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0572(5)
_cell_length_b                   15.4093(6)
_cell_length_c                   15.1911(6)
_cell_measurement_reflns_used    1087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.3
_cell_measurement_theta_min      4.5
_cell_volume                     2596.10(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLUTON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER AXS (Kappa APEX2 CCD Diffractometer)'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29752
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+1.2958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                3932
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9021327_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4025163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cl1 Cl 0.36766(10) -0.32355(7) 1.13109(8) 0.1024(4) Uani 1 1 d . . .
S1 S -0.06877(6) 0.06372(4) 0.75590(5) 0.04590(19) Uani 1 1 d . . .
S2 S 0.34043(7) -0.01804(6) 0.86250(7) 0.0663(3) Uani 1 1 d . . .
O1 O -0.0719(2) 0.03942(13) 0.66444(13) 0.0620(6) Uani 1 1 d . . .
O2 O -0.17418(18) 0.09950(13) 0.76236(15) 0.0576(5) Uani 1 1 d . . .
O3 O 0.0190(2) 0.25615(12) 0.89416(14) 0.0593(5) Uani 1 1 d . . .
O4 O 0.0701(2) 0.13085(14) 0.97139(14) 0.0669(6) Uani 1 1 d . . .
O5 O -0.20018(17) -0.07146(12) 0.83202(14) 0.0516(5) Uani 1 1 d . . .
O6 O -0.1032(2) -0.16653(14) 0.77823(18) 0.0685(6) Uani 1 1 d . . .
C1 C -0.0139(2) -0.02762(16) 0.83496(17) 0.0398(5) Uani 1 1 d . . .
H1 H 0.0041 -0.0079 0.9005 0.048 Uiso 1 1 calc R . .
C2 C 0.1035(2) -0.06114(16) 0.83030(19) 0.0418(6) Uani 1 1 d . . .
H2 H 0.0828 -0.0887 0.7677 0.050 Uiso 1 1 calc R . .
C3 C 0.1907(3) 0.01130(18) 0.8382(2) 0.0504(6) Uani 1 1 d . . .
C4 C 0.3722(3) 0.0901(2) 0.8275(3) 0.0644(8) Uani 1 1 d . . .
H4 H 0.4524 0.1081 0.8725 0.077 Uiso 1 1 calc R . .
C5 C 0.2785(3) 0.1497(2) 0.8412(3) 0.0718(9) Uani 1 1 d . . .
H5A H 0.3105 0.1742 0.9051 0.086 Uiso 1 1 calc R . .
H5B H 0.2579 0.1968 0.7953 0.086 Uiso 1 1 calc R . .
C6 C 0.1698(3) 0.09619(19) 0.8266(2) 0.0510(6) Uani 1 1 d . . .
C7 C 0.0517(3) 0.13898(17) 0.80860(19) 0.0480(6) Uani 1 1 d . . .
H7 H 0.0409 0.1875 0.7642 0.058 Uiso 1 1 calc R . .
C8 C 0.0478(2) 0.17404(17) 0.90165(19) 0.0469(6) Uani 1 1 d . . .
C9 C 0.0209(4) 0.29697(19) 0.9818(2) 0.0662(9) Uani 1 1 d . . .
H9A H 0.1032 0.3030 1.0282 0.079 Uiso 1 1 calc R . .
H9B H -0.0236 0.2620 1.0099 0.079 Uiso 1 1 calc R . .
C10 C -0.0359(4) 0.3831(2) 0.9546(3) 0.0812(11) Uani 1 1 d . . .
H10A H 0.0078 0.4166 0.9255 0.122 Uiso 1 1 calc R . .
H10B H -0.0346 0.4126 1.0107 0.122 Uiso 1 1 calc R . .
H10C H -0.1178 0.3762 0.9100 0.122 Uiso 1 1 calc R . .
C11 C -0.1103(2) -0.09767(18) 0.81049(19) 0.0449(6) Uani 1 1 d . . .
C12 C -0.2961(3) -0.1327(2) 0.8188(3) 0.0645(8) Uani 1 1 d . . .
H12A H -0.2636 -0.1853 0.8548 0.077 Uiso 1 1 calc R . .
H12B H -0.3360 -0.1479 0.7517 0.077 Uiso 1 1 calc R . .
C13 C -0.3818(4) -0.0922(3) 0.8525(4) 0.1122(18) Uani 1 1 d . . .
H13A H -0.3414 -0.0772 0.9189 0.168 Uiso 1 1 calc R . .
H13B H -0.4461 -0.1321 0.8449 0.168 Uiso 1 1 calc R . .
H13C H -0.4142 -0.0407 0.8159 0.168 Uiso 1 1 calc R . .
C2A C 0.1639(2) -0.12904(16) 0.90629(18) 0.0410(5) Uani 1 1 d . . .
C2B C 0.1956(2) -0.11112(17) 1.00221(19) 0.0479(6) Uani 1 1 d . . .
H2B H 0.1743 -0.0580 1.0201 0.058 Uiso 1 1 calc R . .
C2C C 0.2579(3) -0.1702(2) 1.0716(2) 0.0562(7) Uani 1 1 d . . .
H2C H 0.2783 -0.1579 1.1360 0.067 Uiso 1 1 calc R . .
C2D C 0.2895(3) -0.2479(2) 1.0437(2) 0.0594(8) Uani 1 1 d . . .
C2E C 0.2591(3) -0.26794(19) 0.9495(3) 0.0651(8) Uani 1 1 d . . .
H2E H 0.2809 -0.3211 0.9321 0.078 Uiso 1 1 calc R . .
C2F C 0.1959(3) -0.20853(18) 0.8810(2) 0.0527(7) Uani 1 1 d . . .
H2F H 0.1743 -0.2218 0.8167 0.063 Uiso 1 1 calc R . .
C4A C 0.3711(3) 0.0913(2) 0.7284(2) 0.0576(7) Uani 1 1 d . . .
C4B C 0.2884(4) 0.0485(3) 0.6521(3) 0.0855(12) Uani 1 1 d . . .
H4B H 0.2292 0.0156 0.6614 0.103 Uiso 1 1 calc R . .
C4C C 0.2896(4) 0.0523(3) 0.5634(3) 0.0876(11) Uani 1 1 d . . .
H4C H 0.2314 0.0218 0.5139 0.105 Uiso 1 1 calc R . .
C4D C 0.3717(4) 0.0984(4) 0.5445(3) 0.0972(13) Uani 1 1 d . . .
C4E C 0.4501(5) 0.1473(5) 0.6189(4) 0.142(3) Uani 1 1 d . . .
H4E H 0.5041 0.1841 0.6076 0.170 Uiso 1 1 calc R . .
C4F C 0.4503(4) 0.1429(4) 0.7094(4) 0.1143(18) Uani 1 1 d . . .
H4F H 0.5056 0.1757 0.7584 0.137 Uiso 1 1 calc R . .
C4G C 0.3736(6) 0.1008(5) 0.4456(4) 0.156(3) Uani 1 1 d . . .
H4G1 H 0.3817 0.0428 0.4257 0.233 Uiso 1 1 calc R . .
H4G2 H 0.4406 0.1353 0.4469 0.233 Uiso 1 1 calc R . .
H4G3 H 0.2998 0.1258 0.4014 0.233 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 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 '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
O2 S1 O1 119.07(13) . . ?
O2 S1 C7 107.99(13) . . ?
O1 S1 C7 108.29(13) . . ?
O2 S1 C1 111.20(12) . . ?
O1 S1 C1 107.90(12) . . ?
C7 S1 C1 100.80(12) . . ?
C3 S2 C4 91.11(14) . . ?
C8 O3 C9 115.4(2) . . ?
C11 O5 C12 117.3(2) . . ?
C11 C1 C2 112.3(2) . . ?
C11 C1 S1 110.23(17) . . ?
C2 C1 S1 109.71(17) . . ?
C11 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
S1 C1 H1 108.1 . . ?
C3 C2 C2A 109.8(2) . . ?
C3 C2 C1 112.0(2) . . ?
C2A C2 C1 111.9(2) . . ?
C3 C2 H2 107.6 . . ?
C2A C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C6 C3 C2 128.9(3) . . ?
C6 C3 S2 114.0(2) . . ?
C2 C3 S2 117.0(2) . . ?
C4A C4 C5 114.4(3) . . ?
C4A C4 S2 112.4(2) . . ?
C5 C4 S2 104.8(2) . . ?
C4A C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
S2 C4 H4 108.3 . . ?
C6 C5 C4 107.5(3) . . ?
C6 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C3 C6 C5 114.5(3) . . ?
C3 C6 C7 125.2(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C7 C8 111.0(2) . . ?
C6 C7 S1 110.17(19) . . ?
C8 C7 S1 109.23(19) . . ?
C6 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
S1 C7 H7 108.8 . . ?
O4 C8 O3 125.4(3) . . ?
O4 C8 C7 123.2(2) . . ?
O3 C8 C7 111.4(2) . . ?
O3 C9 C10 107.0(3) . . ?
O3 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 125.4(3) . . ?
O6 C11 C1 124.3(2) . . ?
O5 C11 C1 110.3(2) . . ?
O5 C12 C13 108.0(3) . . ?
O5 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
O5 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2B C2A C2F 118.5(2) . . ?
C2B C2A C2 121.1(2) . . ?
C2F C2A C2 120.2(2) . . ?
C2C C2B C2A 121.3(3) . . ?
C2C C2B H2B 119.4 . . ?
C2A C2B H2B 119.4 . . ?
C2B C2C C2D 118.4(3) . . ?
C2B C2C H2C 120.8 . . ?
C2D C2C H2C 120.8 . . ?
C2E C2D C2C 121.9(3) . . ?
C2E C2D Cl1 119.4(2) . . ?
C2C C2D Cl1 118.8(3) . . ?
C2D C2E C2F 119.0(3) . . ?
C2D C2E H2E 120.5 . . ?
C2F C2E H2E 120.5 . . ?
C2E C2F C2A 120.9(3) . . ?
C2E C2F H2F 119.6 . . ?
C2A C2F H2F 119.6 . . ?
C4F C4A C4B 116.3(4) . . ?
C4F C4A C4 119.3(3) . . ?
C4B C4A C4 124.2(3) . . ?
C4C C4B C4A 122.3(4) . . ?
C4C C4B H4B 118.9 . . ?
C4A C4B H4B 118.9 . . ?
C4D C4C C4B 122.3(4) . . ?
C4D C4C H4C 118.8 . . ?
C4B C4C H4C 118.8 . . ?
C4C C4D C4E 116.2(4) . . ?
C4C C4D C4G 121.9(5) . . ?
C4E C4D C4G 121.9(5) . . ?
C4F C4E C4D 121.6(4) . . ?
C4F C4E H4E 119.2 . . ?
C4D C4E H4E 119.2 . . ?
C4A C4F C4E 121.0(4) . . ?
C4A C4F H4F 119.5 . . ?
C4E C4F H4F 119.5 . . ?
C4D C4G H4G1 109.5 . . ?
C4D C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
C4D C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 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
Cl1 C2D 1.740(3) . ?
S1 O2 1.424(2) . ?
S1 O1 1.425(2) . ?
S1 C7 1.784(3) . ?
S1 C1 1.799(2) . ?
S2 C3 1.754(3) . ?
S2 C4 1.835(3) . ?
O3 C8 1.305(3) . ?
O3 C9 1.465(3) . ?
O4 C8 1.189(3) . ?
O5 C11 1.312(3) . ?
O5 C12 1.445(4) . ?
O6 C11 1.186(3) . ?
C1 C11 1.522(4) . ?
C1 C2 1.534(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.506(4) . ?
C2 C2A 1.516(4) . ?
C2 H2 0.9800 . ?
C3 C6 1.331(4) . ?
C4 C4A 1.500(5) . ?
C4 C5 1.531(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.490(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.494(4) . ?
C7 C8 1.531(4) . ?
C7 H7 0.9800 . ?
C9 C10 1.476(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.461(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2A C2B 1.381(4) . ?
C2A C2F 1.383(4) . ?
C2B C2C 1.372(4) . ?
C2B H2B 0.9300 . ?
C2C C2D 1.373(4) . ?
C2C H2C 0.9300 . ?
C2D C2E 1.366(5) . ?
C2E C2F 1.371(4) . ?
C2E H2E 0.9300 . ?
C2F H2F 0.9300 . ?
C4A C4F 1.359(5) . ?
C4A C4B 1.366(5) . ?
C4B C4C 1.355(6) . ?
C4B H4B 0.9300 . ?
C4C C4D 1.337(6) . ?
C4C H4C 0.9300 . ?
C4D C4E 1.379(7) . ?
C4D C4G 1.512(7) . ?
C4E C4F 1.376(7) . ?
C4E H4E 0.9300 . ?
C4F H4F 0.9300 . ?
C4G H4G1 0.9600 . ?
C4G H4G2 0.9600 . ?
C4G H4G3 0.9600 . ?
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
O2 S1 C1 C11 59.0(2) . . . . ?
O1 S1 C1 C11 -73.3(2) . . . . ?
C7 S1 C1 C11 173.26(17) . . . . ?
O2 S1 C1 C2 -176.80(17) . . . . ?
O1 S1 C1 C2 50.9(2) . . . . ?
C7 S1 C1 C2 -62.51(19) . . . . ?
C11 C1 C2 C3 170.4(2) . . . . ?
S1 C1 C2 C3 47.4(3) . . . . ?
C11 C1 C2 C2A -65.7(3) . . . . ?
S1 C1 C2 C2A 171.29(17) . . . . ?
C2A C2 C3 C6 -141.8(3) . . . . ?
C1 C2 C3 C6 -16.8(4) . . . . ?
C2A C2 C3 S2 40.2(3) . . . . ?
C1 C2 C3 S2 165.27(19) . . . . ?
C4 S2 C3 C6 -13.3(3) . . . . ?
C4 S2 C3 C2 165.0(2) . . . . ?
C3 S2 C4 C4A -100.9(2) . . . . ?
C3 S2 C4 C5 23.9(3) . . . . ?
C4A C4 C5 C6 94.7(3) . . . . ?
S2 C4 C5 C6 -28.8(3) . . . . ?
C2 C3 C6 C5 179.2(3) . . . . ?
S2 C3 C6 C5 -2.8(4) . . . . ?
C2 C3 C6 C7 4.2(5) . . . . ?
S2 C3 C6 C7 -177.8(2) . . . . ?
C4 C5 C6 C3 21.5(4) . . . . ?
C4 C5 C6 C7 -163.2(3) . . . . ?
C3 C6 C7 C8 96.9(3) . . . . ?
C5 C6 C7 C8 -77.9(3) . . . . ?
C3 C6 C7 S1 -24.3(4) . . . . ?
C5 C6 C7 S1 161.0(2) . . . . ?
O2 S1 C7 C6 165.51(18) . . . . ?
O1 S1 C7 C6 -64.3(2) . . . . ?
C1 S1 C7 C6 48.8(2) . . . . ?
O2 S1 C7 C8 43.3(2) . . . . ?
O1 S1 C7 C8 173.52(18) . . . . ?
C1 S1 C7 C8 -73.4(2) . . . . ?
C9 O3 C8 O4 3.0(4) . . . . ?
C9 O3 C8 C7 -176.1(3) . . . . ?
C6 C7 C8 O4 -52.8(4) . . . . ?
S1 C7 C8 O4 68.9(3) . . . . ?
C6 C7 C8 O3 126.3(3) . . . . ?
S1 C7 C8 O3 -112.0(2) . . . . ?
C8 O3 C9 C10 -169.4(3) . . . . ?
C12 O5 C11 O6 2.5(4) . . . . ?
C12 O5 C11 C1 -176.2(2) . . . . ?
C2 C1 C11 O6 -10.2(4) . . . . ?
S1 C1 C11 O6 112.5(3) . . . . ?
C2 C1 C11 O5 168.5(2) . . . . ?
S1 C1 C11 O5 -68.8(2) . . . . ?
C11 O5 C12 C13 176.5(3) . . . . ?
C3 C2 C2A C2B 67.9(3) . . . . ?
C1 C2 C2A C2B -57.2(3) . . . . ?
C3 C2 C2A C2F -107.6(3) . . . . ?
C1 C2 C2A C2F 127.3(3) . . . . ?
C2F C2A C2B C2C 0.3(4) . . . . ?
C2 C2A C2B C2C -175.3(3) . . . . ?
C2A C2B C2C C2D 0.6(4) . . . . ?
C2B C2C C2D C2E -1.0(5) . . . . ?
C2B C2C C2D Cl1 -179.6(2) . . . . ?
C2C C2D C2E C2F 0.4(5) . . . . ?
Cl1 C2D C2E C2F 179.0(2) . . . . ?
C2D C2E C2F C2A 0.5(5) . . . . ?
C2B C2A C2F C2E -0.8(4) . . . . ?
C2 C2A C2F C2E 174.8(3) . . . . ?
C5 C4 C4A C4F 96.8(4) . . . . ?
S2 C4 C4A C4F -143.8(4) . . . . ?
C5 C4 C4A C4B -77.8(4) . . . . ?
S2 C4 C4A C4B 41.6(4) . . . . ?
C4F C4A C4B C4C 4.3(6) . . . . ?
C4 C4A C4B C4C 179.0(4) . . . . ?
C4A C4B C4C C4D -0.2(7) . . . . ?
C4B C4C C4D C4E -4.6(8) . . . . ?
C4B C4C C4D C4G 178.8(5) . . . . ?
C4C C4D C4E C4F 5.4(9) . . . . ?
C4G C4D C4E C4F -178.0(6) . . . . ?
C4B C4A C4F C4E -3.4(8) . . . . ?
C4 C4A C4F C4E -178.4(5) . . . . ?
C4D C4E C4F C4A -1.4(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 44633980
