#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:58:49 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567308.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_1567308
loop_
_publ_author_name
'Reid, Amelia G.'
'Moreno, Juan J.'
'Hooe, Shelby L.'
'Baugh, Kira R.'
'Thomas, Isobel H.'
'Dickie, Diane A.'
'Machan, Charles W.'
_publ_section_title
;
 Inverse potential scaling in co-electrocatalytic activity for CO2
 reduction through redox mediator tuning and catalyst design
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9595
_journal_page_last               9606
_journal_paper_doi               10.1039/D2SC03258A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C18 H10 O2 S'
_chemical_formula_sum            'C18 H10 O2 S'
_chemical_formula_weight         290.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.0219(4)
_cell_length_b                   20.7503(10)
_cell_length_c                   17.2210(10)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.562
_cell_volume                     2508.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing.cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.15'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing.data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing.structure_refinement  'SHELXL--2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa four--circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'one pinhole collimator 0.8 mm'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns.reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1498 before and 0.0956 after correction.
The Ratio of minimum to maximum transmission is 0.7326.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0773
_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)+(0.0471P)²+5.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5275
_reflns_number_total             6229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03258a3.cif
_cod_data_source_block           mo_machan_agr_tptd_0m
_cod_depositor_comments
'Adding full bibliography for 1567306--1567312.cif.'
_cod_database_code               1567308
_shelx_shelxl_version_number     2018/3
_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_max   0.983
_shelx_estimated_absorpt_t_min   0.895
_computing.bruker_data_scaling
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.00885(12) 0.71930(4) 0.38478(5) 0.02103(19) Uani 1 1 d . . . . .
O1 O 0.8496(4) 0.69496(12) 0.42686(14) 0.0322(6) Uani 1 1 d . . . . .
O2 O 1.1887(4) 0.68707(12) 0.39551(15) 0.0324(6) Uani 1 1 d . . . . .
C1 C 1.0329(4) 0.80421(14) 0.39844(17) 0.0171(6) Uani 1 1 d . . . . .
C2 C 1.0021(4) 0.83427(14) 0.32693(16) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.9583(4) 0.79153(14) 0.26396(17) 0.0151(6) Uani 1 1 d . . . . .
C4 C 0.9526(4) 0.72679(14) 0.28416(17) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.9124(5) 0.67989(15) 0.22972(19) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.908340 0.635508 0.243158 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8777(5) 0.70103(16) 0.15340(19) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.848776 0.669898 0.114488 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8837(4) 0.76538(15) 0.13243(17) 0.0199(6) Uani 1 1 d . . . . .
H7 H 0.860743 0.777367 0.079838 0.024 Uiso 1 1 calc R U . . .
C8 C 0.9239(4) 0.81346(14) 0.18865(17) 0.0156(6) Uani 1 1 d . . . . .
C9 C 0.9322(4) 0.88284(15) 0.17567(17) 0.0168(6) Uani 1 1 d . . . . .
C10 C 0.8976(4) 0.90918(16) 0.10167(18) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.874649 0.881240 0.058804 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8964(4) 0.97450(17) 0.09022(19) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.869680 0.991211 0.039824 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9339(4) 1.01678(16) 0.1515(2) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.932424 1.062014 0.142974 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9731(4) 0.99244(15) 0.22459(19) 0.0203(6) Uani 1 1 d . . . . .
H13 H 1.001188 1.021338 0.266044 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9725(4) 0.92593(14) 0.23900(17) 0.0152(6) Uani 1 1 d . . . . .
C15 C 1.0108(4) 0.90056(14) 0.31734(17) 0.0150(6) Uani 1 1 d . . . . .
C16 C 1.0557(4) 0.93698(15) 0.38470(18) 0.0181(6) Uani 1 1 d . . . . .
H16 H 1.065287 0.982562 0.381506 0.022 Uiso 1 1 calc R U . . .
C17 C 1.0859(4) 0.90620(16) 0.45549(19) 0.0215(6) Uani 1 1 d . . . . .
H17 H 1.114828 0.931671 0.500004 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0754(4) 0.83919(16) 0.46399(18) 0.0202(6) Uani 1 1 d . . . . .
H18 H 1.096689 0.818949 0.512868 0.024 Uiso 1 1 calc R U . . .
S2 S 0.45731(11) 0.54521(3) 0.15641(4) 0.01730(18) Uani 1 1 d . . . . .
O3 O 0.2742(3) 0.57452(11) 0.14325(13) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.6175(3) 0.57457(11) 0.11917(13) 0.0252(5) Uani 1 1 d . . . . .
C19 C 0.4501(4) 0.46111(14) 0.13624(17) 0.0158(6) Uani 1 1 d . . . . .
C20 C 0.4951(4) 0.42776(14) 0.20438(17) 0.0152(6) Uani 1 1 d . . . . .
C21 C 0.5265(4) 0.46789(14) 0.27104(16) 0.0139(5) Uani 1 1 d . . . . .
C22 C 0.5102(4) 0.53372(14) 0.25689(17) 0.0154(6) Uani 1 1 d . . . . .
C23 C 0.5371(4) 0.57817(14) 0.31551(18) 0.0182(6) Uani 1 1 d . . . . .
H23 H 0.525865 0.623156 0.306280 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5820(4) 0.55359(15) 0.38955(18) 0.0196(6) Uani 1 1 d . . . . .
H24 H 0.602907 0.582864 0.431269 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5969(4) 0.48810(15) 0.40380(17) 0.0171(6) Uani 1 1 d . . . . .
H25 H 0.626899 0.473588 0.454906 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5684(4) 0.44266(13) 0.34418(17) 0.0143(5) Uani 1 1 d . . . . .
C27 C 0.5806(4) 0.37209(14) 0.35067(18) 0.0166(6) Uani 1 1 d . . . . .
C28 C 0.6151(4) 0.34261(16) 0.42284(19) 0.0208(6) Uani 1 1 d . . . . .
H28 H 0.630352 0.368619 0.467929 0.025 Uiso 1 1 calc R U . . .
C29 C 0.6273(5) 0.27683(17) 0.4294(2) 0.0259(7) Uani 1 1 d . . . . .
H29 H 0.646909 0.257683 0.479051 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6109(5) 0.23795(16) 0.3635(2) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.623897 0.192529 0.368012 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5759(4) 0.26545(15) 0.2921(2) 0.0220(7) Uani 1 1 d . . . . .
H31 H 0.564792 0.238599 0.247589 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5563(4) 0.33253(14) 0.28359(18) 0.0166(6) Uani 1 1 d . . . . .
C33 C 0.5090(4) 0.36089(14) 0.20777(17) 0.0161(6) Uani 1 1 d . . . . .
C34 C 0.4734(4) 0.32815(15) 0.13709(19) 0.0204(6) Uani 1 1 d . . . . .
H34 H 0.481180 0.282458 0.135713 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4271(4) 0.36164(16) 0.06968(19) 0.0216(6) Uani 1 1 d . . . . .
H35 H 0.404159 0.338089 0.023127 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4130(4) 0.42922(16) 0.06775(18) 0.0201(6) Uani 1 1 d . . . . .
H36 H 0.379412 0.451675 0.021400 0.024 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1930
-1.00 1.00 1.00 0.1840
1.00 0.00 -1.00 0.1930
-1.00 0.00 1.00 0.2060
-1.00 -1.00 1.00 0.2120
1.00 1.00 -1.00 0.1770
0.00 1.00 1.00 0.0700
0.00 -1.00 -1.00 0.0320
0.00 0.00 -1.00 0.0270
0.00 0.00 1.00 0.0340
0.00 1.00 -1.00 0.0440
0.00 1.00 0.00 0.0820
0.00 -1.00 0.00 0.0650
-1.00 1.00 0.00 0.1900
1.00 -1.00 0.00 0.2000
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
O1 S1 O2 117.53(16) . . ?
O1 S1 C1 110.69(15) . . ?
O1 S1 C4 111.22(15) . . ?
O2 S1 C1 111.20(15) . . ?
O2 S1 C4 110.15(15) . . ?
C4 S1 C1 93.49(14) . . ?
C2 C1 S1 108.2(2) . . ?
C18 C1 S1 130.5(2) . . ?
C18 C1 C2 121.2(3) . . ?
C1 C2 C3 114.8(3) . . ?
C15 C2 C1 122.9(3) . . ?
C15 C2 C3 122.3(3) . . ?
C4 C3 C2 114.6(3) . . ?
C4 C3 C8 123.0(3) . . ?
C8 C3 C2 122.3(3) . . ?
C3 C4 S1 108.8(2) . . ?
C5 C4 S1 129.9(2) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.5(3) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 115.8(3) . . ?
C3 C8 C9 117.3(3) . . ?
C7 C8 C9 126.8(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 C14 118.4(3) . . ?
C14 C9 C8 120.5(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C15 120.3(3) . . ?
C13 C14 C9 118.7(3) . . ?
C13 C14 C15 121.0(3) . . ?
C2 C15 C14 117.2(3) . . ?
C2 C15 C16 116.2(3) . . ?
C16 C15 C14 126.6(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(3) . . ?
C18 C17 H17 118.6 . . ?
C1 C18 C17 116.8(3) . . ?
C1 C18 H18 121.6 . . ?
C17 C18 H18 121.6 . . ?
O3 S2 O4 117.05(14) . . ?
O3 S2 C19 111.24(14) . . ?
O3 S2 C22 112.33(14) . . ?
O4 S2 C19 110.32(14) . . ?
O4 S2 C22 109.85(14) . . ?
C22 S2 C19 93.61(14) . . ?
C20 C19 S2 108.5(2) . . ?
C36 C19 S2 130.1(2) . . ?
C36 C19 C20 121.4(3) . . ?
C19 C20 C21 114.5(3) . . ?
C33 C20 C19 123.0(3) . . ?
C33 C20 C21 122.4(3) . . ?
C22 C21 C20 114.8(3) . . ?
C26 C21 C20 122.3(3) . . ?
C26 C21 C22 122.9(3) . . ?
C21 C22 S2 108.5(2) . . ?
C23 C22 S2 130.2(2) . . ?
C23 C22 C21 121.3(3) . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.6(3) . . ?
C24 C23 H23 121.7 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(3) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 115.7(3) . . ?
C21 C26 C27 117.0(3) . . ?
C25 C26 C27 127.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 C32 118.9(3) . . ?
C32 C27 C26 120.4(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C33 120.9(3) . . ?
C31 C32 C27 118.4(3) . . ?
C31 C32 C33 120.7(3) . . ?
C20 C33 C32 116.9(3) . . ?
C20 C33 C34 115.6(3) . . ?
C34 C33 C32 127.5(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.3(3) . . ?
C36 C35 H35 118.8 . . ?
C19 C36 C35 116.6(3) . . ?
C19 C36 H36 121.7 . . ?
C35 C36 H36 121.7 . . ?
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 O1 1.436(3) . ?
S1 O2 1.438(3) . ?
S1 C1 1.785(3) . ?
S1 C4 1.777(3) . ?
C1 C2 1.394(4) . ?
C1 C18 1.370(4) . ?
C2 C3 1.430(4) . ?
C2 C15 1.387(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.391(4) . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(4) . ?
C8 C9 1.458(4) . ?
C9 C10 1.404(4) . ?
C9 C14 1.434(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(4) . ?
C14 C15 1.468(4) . ?
C15 C16 1.415(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
S2 O3 1.437(2) . ?
S2 O4 1.440(2) . ?
S2 C19 1.780(3) . ?
S2 C22 1.779(3) . ?
C19 C20 1.393(4) . ?
C19 C36 1.373(4) . ?
C20 C21 1.432(4) . ?
C20 C33 1.392(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(4) . ?
C26 C27 1.471(4) . ?
C27 C28 1.402(4) . ?
C27 C32 1.425(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.406(4) . ?
C32 C33 1.464(4) . ?
C33 C34 1.412(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(5) . ?
C36 H36 0.9500 . ?
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
S1 C1 C2 C3 0.9(3) . . . . ?
S1 C1 C2 C15 -179.9(2) . . . . ?
S1 C1 C18 C17 179.4(2) . . . . ?
S1 C4 C5 C6 -178.4(2) . . . . ?
O1 S1 C1 C2 -115.6(2) . . . . ?
O1 S1 C1 C18 65.1(3) . . . . ?
O1 S1 C4 C3 115.3(2) . . . . ?
O1 S1 C4 C5 -66.2(3) . . . . ?
O2 S1 C1 C2 111.9(2) . . . . ?
O2 S1 C1 C18 -67.5(3) . . . . ?
O2 S1 C4 C3 -112.6(2) . . . . ?
O2 S1 C4 C5 65.9(3) . . . . ?
C1 S1 C4 C3 1.5(2) . . . . ?
C1 S1 C4 C5 180.0(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C8 -179.9(3) . . . . ?
C1 C2 C15 C14 -179.1(3) . . . . ?
C1 C2 C15 C16 0.8(4) . . . . ?
C2 C1 C18 C17 0.1(4) . . . . ?
C2 C3 C4 S1 -1.3(3) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C8 C7 179.6(3) . . . . ?
C2 C3 C8 C9 -0.6(4) . . . . ?
C2 C15 C16 C17 -0.8(4) . . . . ?
C3 C2 C15 C14 0.1(4) . . . . ?
C3 C2 C15 C16 -180.0(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C8 C9 C10 -179.4(3) . . . . ?
C3 C8 C9 C14 -0.7(4) . . . . ?
C4 S1 C1 C2 -1.3(2) . . . . ?
C4 S1 C1 C18 179.3(3) . . . . ?
C4 C3 C8 C7 -0.6(4) . . . . ?
C4 C3 C8 C9 179.3(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C3 0.9(4) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C14 179.2(3) . . . . ?
C8 C3 C4 S1 178.9(2) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
C8 C9 C10 C11 176.8(3) . . . . ?
C8 C9 C14 C13 -177.9(3) . . . . ?
C8 C9 C14 C15 1.6(4) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C9 C14 C15 C2 -1.3(4) . . . . ?
C9 C14 C15 C16 178.8(3) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C10 C9 C14 C15 -179.6(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C12 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C2 178.2(3) . . . . ?
C13 C14 C15 C16 -1.7(4) . . . . ?
C14 C9 C10 C11 -1.9(4) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C15 C2 C3 C4 -179.0(3) . . . . ?
C15 C2 C3 C8 0.8(4) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C1 -0.1(5) . . . . ?
C18 C1 C2 C3 -179.7(3) . . . . ?
C18 C1 C2 C15 -0.5(4) . . . . ?
S2 C19 C20 C21 2.4(3) . . . . ?
S2 C19 C20 C33 -177.5(2) . . . . ?
S2 C19 C36 C35 177.0(2) . . . . ?
S2 C22 C23 C24 -178.5(2) . . . . ?
O3 S2 C19 C20 -118.1(2) . . . . ?
O3 S2 C19 C36 63.4(3) . . . . ?
O3 S2 C22 C21 116.6(2) . . . . ?
O3 S2 C22 C23 -64.5(3) . . . . ?
O4 S2 C19 C20 110.3(2) . . . . ?
O4 S2 C19 C36 -68.3(3) . . . . ?
O4 S2 C22 C21 -111.2(2) . . . . ?
O4 S2 C22 C23 67.6(3) . . . . ?
C19 S2 C22 C21 1.9(2) . . . . ?
C19 S2 C22 C23 -179.3(3) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C19 C20 C21 C26 178.5(3) . . . . ?
C19 C20 C33 C32 -179.6(3) . . . . ?
C19 C20 C33 C34 -0.3(4) . . . . ?
C20 C19 C36 C35 -1.4(4) . . . . ?
C20 C21 C22 S2 -0.9(3) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C20 C21 C26 C25 179.6(3) . . . . ?
C20 C21 C26 C27 0.3(4) . . . . ?
C20 C33 C34 C35 -0.2(4) . . . . ?
C21 C20 C33 C32 0.5(4) . . . . ?
C21 C20 C33 C34 179.8(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C21 C26 C27 C28 -177.6(3) . . . . ?
C21 C26 C27 C32 2.0(4) . . . . ?
C22 S2 C19 C20 -2.4(2) . . . . ?
C22 S2 C19 C36 179.0(3) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C22 C21 C26 C27 179.8(3) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C24 C25 C26 C27 179.6(3) . . . . ?
C25 C26 C27 C28 3.3(4) . . . . ?
C25 C26 C27 C32 -177.1(3) . . . . ?
C26 C21 C22 S2 179.6(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C26 C27 C28 C29 -179.8(3) . . . . ?
C26 C27 C32 C31 177.8(3) . . . . ?
C26 C27 C32 C33 -3.2(4) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C27 C32 C33 C20 1.9(4) . . . . ?
C27 C32 C33 C34 -177.3(3) . . . . ?
C28 C27 C32 C31 -2.6(4) . . . . ?
C28 C27 C32 C33 176.4(3) . . . . ?
C28 C29 C30 C31 -2.3(5) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C27 2.3(4) . . . . ?
C30 C31 C32 C33 -176.7(3) . . . . ?
C31 C32 C33 C20 -179.1(3) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?
C32 C33 C34 C35 179.0(3) . . . . ?
C33 C20 C21 C22 178.9(3) . . . . ?
C33 C20 C21 C26 -1.6(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C19 0.9(4) . . . . ?
C36 C19 C20 C21 -178.9(3) . . . . ?
C36 C19 C20 C33 1.2(4) . . . . ?
