#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:59:07 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517870.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_4517870
loop_
_publ_author_name
'Gadde, Karthik'
'Mampuys, Pieter'
'Guidetti, Andrea'
'Ching, H. Y. Vincent'
'Herrebout, Wouter A.'
'Van Doorslaer, Sabine'
'Abbaspour Tehrani, Kourosch'
'Maes, Bert U. W.'
_publ_section_title
;
 Thiosulfonylation of Unactivated Alkenes with Visible-Light Organic
 Photocatalysis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              8765
_journal_page_last               8779
_journal_paper_doi               10.1021/acscatal.0c02159
_journal_year                    2020
_chemical_formula_moiety         'C20 H24 O4 S2'
_chemical_formula_sum            'C20 H24 O4 S2'
_chemical_formula_weight         392.51
_chemical_name_common            3k
_chemical_name_systematic
;
6-(4-methylbenzene-1-sulfonyl)-5-[(4-methylphenyl)sulfanyl]hexanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 105.975(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.047(5)
_cell_length_b                   8.8040(13)
_cell_length_c                   24.664(4)
_cell_measurement_reflns_used    28538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      81.25
_cell_measurement_theta_min      2
_cell_volume                     3976.2(14)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear 2.1 (Rigaku, 2014)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku Rapid2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27205
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.682
_diffrn_reflns_theta_min         3.728
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Minor & Otinowski)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00055(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0611
_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)+(0.0827P)²+4.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5764
_reflns_number_total             7241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02159_si_002.cif
_cod_data_source_block           kg1236100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517870.cif.
;
_cod_original_cell_volume        3976.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517870
_shelx_shelxl_version_number     2016/4
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.36002(19) 0.3387(4) 0.31359(15) 0.0474(8) Uani 0.9807(16) 1 d D . P A 1
H1A H 0.355173 0.238192 0.296851 0.057 Uiso 0.9807(16) 1 calc R U P A 1
H1B H 0.337143 0.336372 0.344195 0.057 Uiso 0.9807(16) 1 calc R U P A 1
C91 C 0.36002(19) 0.3387(4) 0.31359(15) 0.0474(8) Uani 0.0193(16) 1 d D . P A 2
H91A H 0.362714 0.384686 0.349848 0.057 Uiso 0.0193(16) 1 calc R U P A 2
H91B H 0.328385 0.250890 0.310461 0.057 Uiso 0.0193(16) 1 calc R U P A 2
C2 C 0.31834(19) 0.4526(4) 0.26880(14) 0.0454(8) Uani 1 1 d . . . . .
H2 H 0.333246 0.555545 0.282263 0.054 Uiso 1 1 calc R U . A 1
S2 S 0.22023(5) 0.43395(11) 0.25991(4) 0.0498(3) Uani 1 1 d . . . . .
C3 C 0.3341(2) 0.4310(4) 0.21176(14) 0.0479(8) Uani 1 1 d . . . . .
H3A H 0.386254 0.441344 0.216868 0.057 Uiso 1 1 calc R U . . .
H3B H 0.320350 0.328609 0.198504 0.057 Uiso 1 1 calc R U . . .
O3 O 0.23179(13) 0.7215(3) 0.07120(9) 0.0467(6) Uani 1 1 d . . . . .
C4 C 0.2942(2) 0.5429(4) 0.16687(14) 0.0476(8) Uani 1 1 d . . . . .
H4A H 0.243606 0.512025 0.152696 0.057 Uiso 1 1 calc R U . . .
H4B H 0.295188 0.642717 0.183694 0.057 Uiso 1 1 calc R U . . .
H4 H 0.295(2) 0.731(5) 0.0016(19) 0.069(13) Uiso 1 1 d . . . . .
O4 O 0.32033(15) 0.6664(3) 0.03049(11) 0.0537(7) Uani 1 1 d . . . . .
C5 C 0.3284(2) 0.5521(4) 0.11802(14) 0.0496(9) Uani 1 1 d . . . . .
H5A H 0.378218 0.587986 0.132135 0.060 Uiso 1 1 calc R U . . .
H5B H 0.330037 0.450968 0.102866 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2882(2) 0.6545(4) 0.07158(14) 0.0468(8) Uani 1 1 d . . . . .
C7 C 0.20815(19) 0.5031(4) 0.32458(15) 0.0479(8) Uani 1 1 d . . . . .
C8 C 0.1430(2) 0.4648(4) 0.33640(17) 0.0512(9) Uani 1 1 d . . . . .
H8 H 0.109907 0.401090 0.312051 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1270(2) 0.5211(5) 0.38430(17) 0.0549(9) Uani 1 1 d . . . . .
H9 H 0.082747 0.496247 0.391120 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1761(2) 0.6140(4) 0.42223(16) 0.0507(9) Uani 1 1 d . . . . .
C11 C 0.2412(2) 0.6495(5) 0.41028(16) 0.0516(9) Uani 1 1 d . . . . .
H11 H 0.274993 0.710892 0.435132 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2572(2) 0.5955(4) 0.36216(15) 0.0473(8) Uani 1 1 d . . . . .
H12 H 0.301204 0.621659 0.355098 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1578(2) 0.6784(5) 0.47391(17) 0.0591(10) Uani 1 1 d . . . . .
H13A H 0.149434 0.596571 0.497107 0.089 Uiso 1 1 calc R U . . .
H13B H 0.114558 0.739788 0.462198 0.089 Uiso 1 1 calc R U . . .
H13C H 0.197698 0.739527 0.495033 0.089 Uiso 1 1 calc R U . . .
S1 S 0.45504(5) 0.37939(10) 0.34229(4) 0.0435(3) Uani 0.9807(16) 1 d D . P A 1
O1 O 0.48940(13) 0.3928(3) 0.29718(10) 0.0473(6) Uani 0.9807(16) 1 d D . P A 1
O2 O 0.48345(14) 0.2693(3) 0.38612(10) 0.0516(6) Uani 0.9807(16) 1 d D . P A 1
C14 C 0.45449(18) 0.5585(4) 0.37390(14) 0.0436(8) Uani 0.9807(16) 1 d D . P A 1
C15 C 0.44671(19) 0.5669(4) 0.42843(14) 0.0461(8) Uani 0.9807(16) 1 d D . P A 1
H15 H 0.447572 0.478932 0.449471 0.055 Uiso 0.9807(16) 1 calc R U P A 1
C16 C 0.43778(19) 0.7059(5) 0.45081(15) 0.0467(9) Uani 0.9807(16) 1 d D . P A 1
H16 H 0.434306 0.711804 0.487629 0.056 Uiso 0.9807(16) 1 calc R U P A 1
C17 C 0.43382(18) 0.8391(4) 0.41901(14) 0.0436(8) Uani 0.9807(16) 1 d D . P A 1
C18 C 0.4435(2) 0.8284(4) 0.36509(15) 0.0449(9) Uani 0.9807(16) 1 d D . P A 1
H18 H 0.442830 0.916411 0.344075 0.054 Uiso 0.9807(16) 1 calc R U P A 1
C19 C 0.45406(18) 0.6900(4) 0.34235(14) 0.0446(8) Uani 0.9807(16) 1 d D . P A 1
H19 H 0.460806 0.684501 0.306467 0.054 Uiso 0.9807(16) 1 calc R U P A 1
C20 C 0.4171(2) 0.9895(5) 0.44144(17) 0.0539(10) Uani 0.9807(16) 1 d D . P A 1
H20A H 0.365279 1.005789 0.430466 0.081 Uiso 0.9807(16) 1 calc R U P A 1
H20B H 0.440544 1.069210 0.426337 0.081 Uiso 0.9807(16) 1 calc R U P A 1
H20C H 0.434860 0.989645 0.481835 0.081 Uiso 0.9807(16) 1 calc R U P A 1
S91 S 0.4364(16) 0.276(4) 0.3181(14) 0.0435(3) Uani 0.0193(16) 1 d D . P A 2
O91 O 0.462(3) 0.245(8) 0.268(2) 0.0473(6) Uani 0.0193(16) 1 d D . P A 2
O92 O 0.4969(15) 0.331(8) 0.367(3) 0.0516(6) Uani 0.0193(16) 1 d D . P A 2
C94 C 0.420(4) 0.098(5) 0.347(2) 0.0436(8) Uani 0.0193(16) 1 d D . P A 2
C95 C 0.406(6) 0.099(8) 0.399(3) 0.0461(8) Uani 0.0193(16) 1 d D . P A 2
H95 H 0.398080 0.189639 0.416129 0.055 Uiso 0.0193(16) 1 calc R U P A 2
C96 C 0.402(7) -0.037(10) 0.426(4) 0.0467(9) Uani 0.0193(16) 1 d D . P A 2
H96 H 0.389340 -0.038230 0.459791 0.056 Uiso 0.0193(16) 1 calc R U P A 2
C97 C 0.417(6) -0.174(8) 0.403(4) 0.0436(8) Uani 0.0193(16) 1 d D . P A 2
C98 C 0.437(8) -0.170(6) 0.352(5) 0.0449(9) Uani 0.0193(16) 1 d D . P A 2
H98 H 0.447711 -0.260316 0.336663 0.054 Uiso 0.0193(16) 1 calc R U P A 2
C99 C 0.442(7) -0.034(6) 0.326(4) 0.0446(8) Uani 0.0193(16) 1 d D . P A 2
H99 H 0.459751 -0.031534 0.293912 0.054 Uiso 0.0193(16) 1 calc R U P A 2
C90 C 0.413(8) -0.323(10) 0.431(6) 0.0539(10) Uani 0.0193(16) 1 d D . P A 2
H90A H 0.381999 -0.391229 0.404413 0.081 Uiso 0.0193(16) 1 calc R U P A 2
H90B H 0.393650 -0.307855 0.462383 0.081 Uiso 0.0193(16) 1 calc R U P A 2
H90C H 0.461175 -0.366590 0.443763 0.081 Uiso 0.0193(16) 1 calc R U P A 2
C21 C 0.64059(19) 0.7410(4) 0.22388(14) 0.0446(8) Uani 1 1 d . . . . .
H21A H 0.670064 0.759015 0.198104 0.053 Uiso 1 1 calc R U . . .
H21B H 0.643616 0.831642 0.246765 0.053 Uiso 1 1 calc R U . . .
S21 S 0.54791(5) 0.72026(10) 0.18282(3) 0.0442(2) Uani 1 1 d . . . . .
O21 O 0.53302(14) 0.8491(3) 0.14519(10) 0.0527(6) Uani 1 1 d . . . . .
C22 C 0.67576(18) 0.6102(4) 0.26309(14) 0.0435(8) Uani 1 1 d . . . . .
H22 H 0.662400 0.513296 0.243413 0.052 Uiso 1 1 calc R U . . .
S22 S 0.77490(5) 0.63427(11) 0.28135(4) 0.0472(2) Uani 1 1 d . . . . .
O22 O 0.50167(13) 0.6934(3) 0.21939(10) 0.0486(6) Uani 1 1 d . . . . .
C23 C 0.65407(19) 0.6078(4) 0.31845(14) 0.0443(8) Uani 1 1 d . . . . .
H23A H 0.672232 0.699146 0.339663 0.053 Uiso 1 1 calc R U . . .
H23B H 0.601223 0.608579 0.309944 0.053 Uiso 1 1 calc R U . . .
H233 H 0.682(2) 0.652(5) 0.5186(19) 0.069(14) Uiso 1 1 d . . . . .
O23 O 0.65847(14) 0.5928(3) 0.49155(11) 0.0507(6) Uani 1 1 d . . . . .
C24 C 0.6837(2) 0.4691(4) 0.35493(14) 0.0487(9) Uani 1 1 d . . . . .
H24A H 0.668207 0.377773 0.332885 0.058 Uiso 1 1 calc R U . . .
H24B H 0.736615 0.471965 0.365578 0.058 Uiso 1 1 calc R U . . .
O24 O 0.74879(13) 0.6444(3) 0.45218(10) 0.0487(6) Uani 1 1 d . . . . .
C25 C 0.6578(2) 0.4616(4) 0.40810(14) 0.0493(9) Uani 1 1 d . . . . .
H25A H 0.605338 0.476475 0.397726 0.059 Uiso 1 1 calc R U . . .
H25B H 0.667770 0.360794 0.424269 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6928(2) 0.5763(4) 0.45218(14) 0.0454(8) Uani 1 1 d . . . . .
C27 C 0.79749(18) 0.5900(4) 0.21804(14) 0.0416(7) Uani 1 1 d . . . . .
C28 C 0.87017(19) 0.6135(4) 0.21886(14) 0.0449(8) Uani 1 1 d . . . . .
H28 H 0.902996 0.652195 0.251086 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8937(2) 0.5795(4) 0.17180(16) 0.0475(8) Uani 1 1 d . . . . .
H29 H 0.942635 0.592957 0.173251 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8452(2) 0.5254(4) 0.12222(15) 0.0474(8) Uani 1 1 d . . . . .
C31 C 0.77329(19) 0.5025(4) 0.12235(15) 0.0464(8) Uani 1 1 d . . . . .
H31 H 0.740144 0.465620 0.089951 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7493(2) 0.5332(4) 0.16961(14) 0.0456(8) Uani 1 1 d . . . . .
H32 H 0.700884 0.515599 0.168682 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8707(2) 0.4933(5) 0.07075(16) 0.0594(10) Uani 1 1 d . . . . .
H33A H 0.890513 0.392464 0.073192 0.089 Uiso 1 1 calc R U . . .
H33B H 0.907623 0.565416 0.068626 0.089 Uiso 1 1 calc R U . . .
H33C H 0.830160 0.501488 0.037611 0.089 Uiso 1 1 calc R U . . .
C34 C 0.54761(18) 0.5556(4) 0.14193(14) 0.0410(7) Uani 1 1 d . . . . .
C35 C 0.53328(18) 0.4146(4) 0.16306(14) 0.0456(8) Uani 1 1 d . . . . .
H35 H 0.521146 0.408046 0.197018 0.055 Uiso 1 1 calc R U . . .
C36 C 0.53760(19) 0.2858(4) 0.13225(14) 0.0467(8) Uani 1 1 d . . . . .
H36 H 0.527686 0.191726 0.145661 0.056 Uiso 1 1 calc R U . . .
C37 C 0.55651(19) 0.2930(5) 0.08136(15) 0.0490(9) Uani 1 1 d . . . . .
C38 C 0.56833(19) 0.4348(5) 0.06095(14) 0.0496(9) Uani 1 1 d . . . . .
H38 H 0.579231 0.441906 0.026526 0.059 Uiso 1 1 calc R U . . .
C39 C 0.56419(19) 0.5662(4) 0.09092(14) 0.0468(8) Uani 1 1 d . . . . .
H39 H 0.572495 0.660467 0.076842 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5643(2) 0.1505(5) 0.04985(17) 0.0589(10) Uani 1 1 d . . . . .
H40A H 0.537172 0.069843 0.060887 0.088 Uiso 1 1 calc R U . . .
H40B H 0.614875 0.122633 0.058512 0.088 Uiso 1 1 calc R U . . .
H40C H 0.545697 0.168003 0.010047 0.088 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 C1 S1 114.8(3) . . ?
S91 C91 C2 125.3(13) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 C91 112.7(3) . . ?
C3 C2 S2 109.4(2) . . ?
C1 C2 S2 109.6(2) . . ?
C91 C2 S2 109.6(2) . . ?
C7 S2 C2 104.00(16) . . ?
C4 C3 C2 113.8(3) . . ?
C5 C4 C3 112.0(3) . . ?
C6 C5 C4 113.6(3) . . ?
O3 C6 O4 123.1(3) . . ?
O3 C6 C5 124.1(3) . . ?
O4 C6 C5 112.9(3) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 S2 124.8(3) . . ?
C8 C7 S2 116.6(3) . . ?
C9 C8 C7 120.6(4) . . ?
C8 C9 C10 121.1(4) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 C13 121.3(4) . . ?
C9 C10 C13 121.0(4) . . ?
C10 C11 C12 121.6(4) . . ?
C7 C12 C11 120.4(4) . . ?
O2 S1 O1 118.48(16) . . ?
O2 S1 C14 108.48(16) . . ?
O1 S1 C14 109.12(16) . . ?
O2 S1 C1 106.99(16) . . ?
O1 S1 C1 109.61(16) . . ?
C14 S1 C1 103.06(17) . . ?
C19 C14 C15 120.6(3) . . ?
C19 C14 S1 119.8(3) . . ?
C15 C14 S1 119.3(3) . . ?
C16 C15 C14 119.5(3) . . ?
C15 C16 C17 121.0(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C20 120.4(3) . . ?
C16 C17 C20 121.0(3) . . ?
C19 C18 C17 121.3(3) . . ?
C18 C19 C14 119.1(3) . . ?
O91 S91 O92 112.2(18) . . ?
O91 S91 C91 122(2) . . ?
O92 S91 C91 116(2) . . ?
O91 S91 C94 108(2) . . ?
O92 S91 C94 98(2) . . ?
C91 S91 C94 95(3) . . ?
C99 C94 C95 121(2) . . ?
C99 C94 S91 119(2) . . ?
C95 C94 S91 118(2) . . ?
C96 C95 C94 119(2) . . ?
C95 C96 C97 120(3) . . ?
C98 C97 C96 119(2) . . ?
C98 C97 C90 120(3) . . ?
C96 C97 C90 121(3) . . ?
C99 C98 C97 121(3) . . ?
C98 C99 C94 119(2) . . ?
C22 C21 S21 118.2(2) . . ?
O22 S21 O21 119.00(15) . . ?
O22 S21 C34 108.43(16) . . ?
O21 S21 C34 107.99(16) . . ?
O22 S21 C21 109.90(15) . . ?
O21 S21 C21 105.82(16) . . ?
C34 S21 C21 104.78(16) . . ?
C23 C22 C21 113.2(3) . . ?
C23 C22 S22 107.2(2) . . ?
C21 C22 S22 108.1(2) . . ?
C27 S22 C22 104.01(16) . . ?
C24 C23 C22 112.9(3) . . ?
C25 C24 C23 112.8(3) . . ?
C26 C25 C24 114.2(3) . . ?
O24 C26 O23 123.7(3) . . ?
O24 C26 C25 123.0(3) . . ?
O23 C26 C25 113.4(3) . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 S22 125.1(3) . . ?
C28 C27 S22 115.8(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C30 121.1(3) . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C33 121.6(3) . . ?
C29 C30 C33 120.8(3) . . ?
C30 C31 C32 121.8(3) . . ?
C27 C32 C31 120.1(3) . . ?
C39 C34 C35 121.0(3) . . ?
C39 C34 S21 120.0(3) . . ?
C35 C34 S21 119.0(3) . . ?
C36 C35 C34 118.4(3) . . ?
C35 C36 C37 121.7(4) . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 C40 121.0(3) . . ?
C36 C37 C40 120.8(4) . . ?
C39 C38 C37 121.2(3) . . ?
C34 C39 C38 119.3(3) . . ?
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
C1 C2 1.541(5) . ?
C1 S1 1.789(4) . ?
C91 S91 1.53(3) . ?
C91 C2 1.541(5) . ?
C2 C3 1.529(5) . ?
C2 S2 1.828(4) . ?
S2 C7 1.780(4) . ?
C3 C4 1.520(5) . ?
O3 C6 1.224(4) . ?
C4 C5 1.520(5) . ?
O4 C6 1.324(4) . ?
C5 C6 1.492(5) . ?
C7 C12 1.385(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.390(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.387(5) . ?
C10 C13 1.521(5) . ?
C11 C12 1.388(5) . ?
S1 O2 1.442(3) . ?
S1 O1 1.443(3) . ?
S1 C14 1.761(4) . ?
C14 C19 1.394(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.401(5) . ?
C17 C18 1.395(5) . ?
C17 C20 1.503(5) . ?
C18 C19 1.379(5) . ?
S91 O91 1.466(19) . ?
S91 O92 1.504(19) . ?
S91 C94 1.779(19) . ?
C94 C99 1.390(19) . ?
C94 C95 1.399(19) . ?
C95 C96 1.37(2) . ?
C96 C97 1.399(19) . ?
C97 C98 1.392(19) . ?
C97 C90 1.504(19) . ?
C98 C99 1.38(2) . ?
C21 C22 1.534(5) . ?
C21 S21 1.786(4) . ?
S21 O22 1.443(3) . ?
S21 O21 1.444(3) . ?
S21 C34 1.765(4) . ?
C22 C23 1.531(5) . ?
C22 S22 1.829(4) . ?
S22 C27 1.773(3) . ?
C23 C24 1.529(5) . ?
O23 C26 1.320(4) . ?
C24 C25 1.524(5) . ?
O24 C26 1.224(4) . ?
C25 C26 1.499(5) . ?
C27 C32 1.384(5) . ?
C27 C28 1.394(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.398(5) . ?
C30 C31 1.385(5) . ?
C30 C33 1.506(5) . ?
C31 C32 1.390(5) . ?
C34 C39 1.382(5) . ?
C34 C35 1.402(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.388(5) . ?
C37 C40 1.504(5) . ?
C38 C39 1.386(5) . ?
