#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/33/7233353.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_7233353
loop_
_publ_author_name
'Yin, Ya'
'Chen, Zhao'
'Yang, Yue'
'Liu, Gang'
'Fan, Congbin'
'Pu, Shouzhi'
_publ_section_title
;
 Thiophene-containing tetraphenylethene derivatives with different
 aggregation-induced emission (AIE) and mechanofluorochromic
 characteristics
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              24338
_journal_paper_doi               10.1039/C9RA04611A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C36 H24 O2 S2'
_chemical_formula_weight         552.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-19 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0738(19)
_cell_length_b                   11.139(2)
_cell_length_c                   28.078(6)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.90
_cell_volume                     2837.9(10)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.673
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6566
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
; 
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0474
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3699
_reflns_number_total             6468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra04611a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7233353
_shelx_shelxl_version_number     2016/6
_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   0.947
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.4879(5) 0.0651(4) 0.52620(18) 0.0621(13) Uani 1 1 d . .
H1A H 0.491912 -0.011015 0.539780 0.075 Uiso 1 1 calc R U
O1 O 0.8449(5) 1.2325(3) 0.33140(16) 0.1143(15) Uani 1 1 d . .
S1 S 0.70031(13) 0.98882(10) 0.35078(4) 0.0592(3) Uani 1 1 d . .
C2 C 0.5475(5) 0.0852(4) 0.48188(17) 0.0567(12) Uani 1 1 d . .
H2A H 0.591777 0.022435 0.465353 0.068 Uiso 1 1 calc R U
O2 O 0.0289(4) 0.0519(3) 0.13700(11) 0.0739(10) Uani 1 1 d . .
S2 S 0.16075(13) 0.13443(9) 0.23042(3) 0.0493(3) Uani 1 1 d . .
C3 C 0.5418(4) 0.1982(3) 0.46191(14) 0.0448(10) Uani 1 1 d . .
H3A H 0.581996 0.210695 0.431844 0.054 Uiso 1 1 calc R U
C4 C 0.4771(4) 0.2938(3) 0.48587(13) 0.0347(9) Uani 1 1 d . .
C5 C 0.4183(4) 0.2717(4) 0.53085(13) 0.0427(10) Uani 1 1 d . .
H5A H 0.375717 0.334198 0.547959 0.051 Uiso 1 1 calc R U
C6 C 0.4225(5) 0.1581(4) 0.55021(15) 0.0550(12) Uani 1 1 d . .
H6A H 0.380569 0.144417 0.579937 0.066 Uiso 1 1 calc R U
C7 C 0.4736(4) 0.4167(3) 0.46489(13) 0.0338(9) Uani 1 1 d . .
C8 C 0.5076(4) 0.5158(3) 0.49869(12) 0.0370(9) Uani 1 1 d . .
C9 C 0.6338(4) 0.5138(4) 0.52685(13) 0.0465(10) Uani 1 1 d . .
H9A H 0.698620 0.449281 0.524869 0.056 Uiso 1 1 calc R U
C10 C 0.6632(6) 0.6072(4) 0.55768(14) 0.0643(13) Uani 1 1 d . .
H10A H 0.748393 0.605509 0.576063 0.077 Uiso 1 1 calc R U
C11 C 0.5684(7) 0.7024(4) 0.56156(17) 0.0717(15) Uani 1 1 d . .
H11A H 0.589209 0.764733 0.582557 0.086 Uiso 1 1 calc R U
C12 C 0.4427(6) 0.7057(4) 0.53440(16) 0.0616(13) Uani 1 1 d . .
H12A H 0.378097 0.770146 0.537089 0.074 Uiso 1 1 calc R U
C13 C 0.4121(5) 0.6134(3) 0.50311(13) 0.0461(11) Uani 1 1 d . .
H13A H 0.326899 0.616361 0.484743 0.055 Uiso 1 1 calc R U
C14 C 0.4390(4) 0.4393(3) 0.41886(12) 0.0347(9) Uani 1 1 d . .
C15 C 0.4699(4) 0.5591(3) 0.39692(12) 0.0352(9) Uani 1 1 d . .
C16 C 0.3625(4) 0.6215(3) 0.37120(12) 0.0398(9) Uani 1 1 d . .
H16A H 0.268504 0.589004 0.368350 0.048 Uiso 1 1 calc R U
C17 C 0.3930(4) 0.7299(3) 0.35005(13) 0.0400(10) Uani 1 1 d . .
H17A H 0.319032 0.770235 0.333639 0.048 Uiso 1 1 calc R U
C18 C 0.5329(4) 0.7802(3) 0.35284(12) 0.0366(9) Uani 1 1 d . .
C19 C 0.6401(5) 0.7187(4) 0.37802(13) 0.0460(10) Uani 1 1 d . .
H19A H 0.734309 0.751102 0.380413 0.055 Uiso 1 1 calc R U
C20 C 0.6095(4) 0.6096(4) 0.39975(13) 0.0431(10) Uani 1 1 d . .
H20A H 0.683399 0.569851 0.416417 0.052 Uiso 1 1 calc R U
C21 C 0.5672(4) 0.8943(3) 0.32891(13) 0.0396(10) Uani 1 1 d . .
C22 C 0.5096(5) 0.9393(4) 0.28778(14) 0.0489(11) Uani 1 1 d . .
H22A H 0.434221 0.901950 0.270938 0.059 Uiso 1 1 calc R U
C23 C 0.5749(5) 1.0471(4) 0.27332(15) 0.0558(12) Uani 1 1 d . .
H23A H 0.548779 1.087765 0.245643 0.067 Uiso 1 1 calc R U
C24 C 0.6797(5) 1.0860(4) 0.30380(15) 0.0503(11) Uani 1 1 d . .
C25 C 0.7621(6) 1.1968(5) 0.3008(2) 0.0770(16) Uani 1 1 d . .
H25A H 0.750631 1.243538 0.273658 0.092 Uiso 1 1 calc R U
C26 C 0.3711(4) 0.3495(3) 0.38645(12) 0.0335(9) Uani 1 1 d . .
C27 C 0.2610(4) 0.2715(3) 0.40173(13) 0.0376(10) Uani 1 1 d . .
H27A H 0.231164 0.273373 0.433409 0.045 Uiso 1 1 calc R U
C28 C 0.1954(4) 0.1918(3) 0.37088(13) 0.0389(10) Uani 1 1 d . .
H28A H 0.122888 0.140017 0.382169 0.047 Uiso 1 1 calc R U
C29 C 0.2353(4) 0.1872(3) 0.32338(12) 0.0366(9) Uani 1 1 d . .
C30 C 0.3428(5) 0.2666(3) 0.30776(12) 0.0420(10) Uani 1 1 d . .
H30A H 0.370640 0.265962 0.275880 0.050 Uiso 1 1 calc R U
C31 C 0.4090(4) 0.3462(3) 0.33847(13) 0.0408(10) Uani 1 1 d . .
H31A H 0.480292 0.398725 0.326978 0.049 Uiso 1 1 calc R U
C32 C 0.1621(4) 0.1041(3) 0.29035(12) 0.0398(9) Uani 1 1 d . .
C33 C 0.0871(4) 0.0008(4) 0.29981(14) 0.0513(11) Uani 1 1 d . .
H33A H 0.077139 -0.031299 0.330215 0.062 Uiso 1 1 calc R U
C34 C 0.0268(5) -0.0518(4) 0.25915(17) 0.0583(12) Uani 1 1 d . .
H34A H -0.027968 -0.122417 0.259818 0.070 Uiso 1 1 calc R U
C35 C 0.0556(4) 0.0098(4) 0.21853(14) 0.0455(10) Uani 1 1 d . .
C36 C 0.0054(5) -0.0140(4) 0.17065(17) 0.0593(13) Uani 1 1 d . .
H36A H -0.047991 -0.083954 0.165237 0.071 Uiso 1 1 calc R U
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
C2 C1 C6 119.5(4)
C2 C1 H1A 120.3
C6 C1 H1A 120.3
C21 S1 C24 92.0(2)
C1 C2 C3 120.1(4)
C1 C2 H2A 119.9
C3 C2 H2A 119.9
C32 S2 C35 92.0(2)
C2 C3 C4 121.2(4)
C2 C3 H3A 119.4
C4 C3 H3A 119.4
C3 C4 C5 117.8(4)
C3 C4 C7 121.4(3)
C5 C4 C7 120.8(4)
C6 C5 C4 120.6(4)
C6 C5 H5A 119.7
C4 C5 H5A 119.7
C1 C6 C5 120.8(4)
C1 C6 H6A 119.6
C5 C6 H6A 119.6
C14 C7 C8 121.3(3)
C14 C7 C4 123.5(3)
C8 C7 C4 115.1(3)
C9 C8 C13 118.2(3)
C9 C8 C7 121.4(4)
C13 C8 C7 120.4(3)
C10 C9 C8 120.2(4)
C10 C9 H9A 119.9
C8 C9 H9A 119.9
C11 C10 C9 120.9(4)
C11 C10 H10A 119.6
C9 C10 H10A 119.6
C10 C11 C12 119.9(4)
C10 C11 H11A 120.1
C12 C11 H11A 120.1
C11 C12 C13 120.1(4)
C11 C12 H12A 120.0
C13 C12 H12A 120.0
C12 C13 C8 120.8(4)
C12 C13 H13A 119.6
C8 C13 H13A 119.6
C7 C14 C26 123.8(3)
C7 C14 C15 121.0(3)
C26 C14 C15 115.2(3)
C20 C15 C16 117.7(3)
C20 C15 C14 120.6(3)
C16 C15 C14 121.7(4)
C17 C16 C15 121.3(4)
C17 C16 H16A 119.3
C15 C16 H16A 119.3
C16 C17 C18 120.9(4)
C16 C17 H17A 119.5
C18 C17 H17A 119.5
C19 C18 C17 118.2(3)
C19 C18 C21 120.8(4)
C17 C18 C21 121.0(4)
C18 C19 C20 121.1(4)
C18 C19 H19A 119.4
C20 C19 H19A 119.4
C19 C20 C15 120.8(4)
C19 C20 H20A 119.6
C15 C20 H20A 119.6
C22 C21 C18 128.6(4)
C22 C21 S1 110.3(3)
C18 C21 S1 121.0(3)
C21 C22 C23 113.5(4)
C21 C22 H22A 123.2
C23 C22 H22A 123.2
C24 C23 C22 112.9(4)
C24 C23 H23A 123.5
C22 C23 H23A 123.5
C23 C24 C25 127.0(4)
C23 C24 S1 111.2(3)
C25 C24 S1 121.8(4)
O1 C25 C24 124.2(5)
O1 C25 H25A 117.9
C24 C25 H25A 117.9
C27 C26 C31 117.4(3)
C27 C26 C14 121.9(3)
C31 C26 C14 120.6(3)
C28 C27 C26 121.3(3)
C28 C27 H27A 119.4
C26 C27 H27A 119.4
C27 C28 C29 121.1(4)
C27 C28 H28A 119.4
C29 C28 H28A 119.4
C28 C29 C30 117.8(3)
C28 C29 C32 120.9(4)
C30 C29 C32 121.3(3)
C31 C30 C29 121.3(3)
C31 C30 H30A 119.3
C29 C30 H30A 119.3
C30 C31 C26 121.1(3)
C30 C31 H31A 119.5
C26 C31 H31A 119.5
C33 C32 C29 129.4(3)
C33 C32 S2 110.7(3)
C29 C32 S2 119.9(3)
C32 C33 C34 113.0(4)
C32 C33 H33A 123.5
C34 C33 H33A 123.5
C35 C34 C33 113.5(4)
C35 C34 H34A 123.2
C33 C34 H34A 123.2
C34 C35 C36 128.9(4)
C34 C35 S2 110.7(3)
C36 C35 S2 120.3(3)
O2 C36 C35 123.9(4)
O2 C36 H36A 118.1
C35 C36 H36A 118.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.375(6)
C1 C6 1.372(6)
C1 H1A 0.9300
O1 C25 1.208(6)
S1 C21 1.716(4)
S1 C24 1.717(4)
C2 C3 1.379(5)
C2 H2A 0.9300
O2 C36 1.216(5)
S2 C32 1.716(4)
S2 C35 1.717(4)
C3 C4 1.389(5)
C3 H3A 0.9300
C4 C5 1.393(5)
C4 C7 1.491(5)
C5 C6 1.377(5)
C5 H5A 0.9300
C6 H6A 0.9300
C7 C14 1.354(5)
C7 C8 1.488(5)
C8 C9 1.392(5)
C8 C13 1.396(5)
C9 C10 1.379(5)
C9 H9A 0.9300
C10 C11 1.370(6)
C10 H10A 0.9300
C11 C12 1.372(6)
C11 H11A 0.9300
C12 C13 1.380(5)
C12 H12A 0.9300
C13 H13A 0.9300
C14 C26 1.486(5)
C14 C15 1.497(5)
C15 C20 1.388(5)
C15 C16 1.398(5)
C16 C17 1.374(5)
C16 H16A 0.9300
C17 C18 1.389(5)
C17 H17A 0.9300
C18 C19 1.384(5)
C18 C21 1.471(5)
C19 C20 1.388(5)
C19 H19A 0.9300
C20 H20A 0.9300
C21 C22 1.363(5)
C22 C23 1.399(5)
C22 H22A 0.9300
C23 C24 1.351(5)
C23 H23A 0.9300
C24 C25 1.445(6)
C25 H25A 0.9300
C26 C27 1.391(5)
C26 C31 1.391(5)
C27 C28 1.376(5)
C27 H27A 0.9300
C28 C29 1.383(5)
C28 H28A 0.9300
C29 C30 1.388(5)
C29 C32 1.469(5)
C30 C31 1.375(5)
C30 H30A 0.9300
C31 H31A 0.9300
C32 C33 1.363(5)
C33 C34 1.395(5)
C33 H33A 0.9300
C34 C35 1.357(5)
C34 H34A 0.9300
C35 C36 1.444(5)
C36 H36A 0.9300
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
C34 H34A S2 0.93 2.98 3.898(4) 170.7 3_545
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
C6 C1 C2 C3 0.2(7)
C1 C2 C3 C4 0.3(6)
C2 C3 C4 C5 0.1(6)
C2 C3 C4 C7 178.6(4)
C3 C4 C5 C6 -1.1(6)
C7 C4 C5 C6 -179.6(4)
C2 C1 C6 C5 -1.2(7)
C4 C5 C6 C1 1.6(6)
C3 C4 C7 C14 44.2(6)
C5 C4 C7 C14 -137.4(4)
C3 C4 C7 C8 -137.3(4)
C5 C4 C7 C8 41.1(5)
C14 C7 C8 C9 -129.7(4)
C4 C7 C8 C9 51.8(5)
C14 C7 C8 C13 50.7(5)
C4 C7 C8 C13 -127.8(4)
C13 C8 C9 C10 -0.8(6)
C7 C8 C9 C10 179.6(4)
C8 C9 C10 C11 0.8(6)
C9 C10 C11 C12 -0.2(7)
C10 C11 C12 C13 -0.2(7)
C11 C12 C13 C8 0.2(6)
C9 C8 C13 C12 0.3(6)
C7 C8 C13 C12 179.9(3)
C8 C7 C14 C26 -165.3(3)
C4 C7 C14 C26 13.1(6)
C8 C7 C14 C15 15.6(6)
C4 C7 C14 C15 -166.0(3)
C7 C14 C15 C20 52.1(5)
C26 C14 C15 C20 -127.1(4)
C7 C14 C15 C16 -130.8(4)
C26 C14 C15 C16 50.0(5)
C20 C15 C16 C17 -1.0(5)
C14 C15 C16 C17 -178.1(3)
C15 C16 C17 C18 1.2(5)
C16 C17 C18 C19 -0.8(5)
C16 C17 C18 C21 178.0(3)
C17 C18 C19 C20 0.3(5)
C21 C18 C19 C20 -178.5(3)
C18 C19 C20 C15 -0.2(6)
C16 C15 C20 C19 0.5(5)
C14 C15 C20 C19 177.7(3)
C19 C18 C21 C22 147.3(4)
C17 C18 C21 C22 -31.5(6)
C19 C18 C21 S1 -29.9(5)
C17 C18 C21 S1 151.4(3)
C24 S1 C21 C22 -1.2(3)
C24 S1 C21 C18 176.4(3)
C18 C21 C22 C23 -175.7(4)
S1 C21 C22 C23 1.6(4)
C21 C22 C23 C24 -1.4(5)
C22 C23 C24 C25 -176.3(4)
C22 C23 C24 S1 0.5(5)
C21 S1 C24 C23 0.4(3)
C21 S1 C24 C25 177.4(4)
C23 C24 C25 O1 172.8(5)
S1 C24 C25 O1 -3.7(8)
C7 C14 C26 C27 40.3(6)
C15 C14 C26 C27 -140.5(4)
C7 C14 C26 C31 -144.1(4)
C15 C14 C26 C31 35.0(5)
C31 C26 C27 C28 1.9(5)
C14 C26 C27 C28 177.6(4)
C26 C27 C28 C29 -0.8(6)
C27 C28 C29 C30 -0.6(6)
C27 C28 C29 C32 -178.4(3)
C28 C29 C30 C31 0.8(6)
C32 C29 C30 C31 178.5(4)
C29 C30 C31 C26 0.4(6)
C27 C26 C31 C30 -1.7(5)
C14 C26 C31 C30 -177.5(3)
C28 C29 C32 C33 -22.3(6)
C30 C29 C32 C33 160.1(4)
C28 C29 C32 S2 156.2(3)
C30 C29 C32 S2 -21.5(5)
C35 S2 C32 C33 1.3(3)
C35 S2 C32 C29 -177.4(3)
C29 C32 C33 C34 177.4(4)
S2 C32 C33 C34 -1.2(5)
C32 C33 C34 C35 0.4(5)
C33 C34 C35 C36 -176.5(4)
C33 C34 C35 S2 0.6(5)
C32 S2 C35 C34 -1.1(3)
C32 S2 C35 C36 176.3(3)
C34 C35 C36 O2 174.4(5)
S2 C35 C36 O2 -2.5(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338656
