#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:55:52 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572082.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_1572082
loop_
_publ_author_name
'Li, Yantao'
'Bai, Haonan'
'Gao, Qi'
'Liu, Kai'
'Han, Jie'
'Li, Weipeng'
'Zhu, Chengjian'
'Xie, Jin'
_publ_section_title
;
 Stereoselective benzylic C(sp³)-H alkenylation enabled by
 metallaphotoredox catalysis.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12511
_journal_page_last               12516
_journal_paper_doi               10.1039/d4sc02830a
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H36 O6 S'
_chemical_formula_sum            'C38 H36 O6 S'
_chemical_formula_weight         620.73
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1870(17)
_cell_length_b                   8.034(2)
_cell_length_c                   65.131(17)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      47.921
_cell_measurement_theta_min      4.077
_cell_volume                     3237.4(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            39975
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.149
_diffrn_reflns_theta_min         2.714
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.2093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.6539.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(13)
_refine_ls_extinction_coef       0.0069(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0705P)²+0.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                4227
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02830a2.cif
_cod_data_source_block           cu_231126zh_xj_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572082.cif.
;
_cod_original_cell_volume        3237.5(15)
_cod_database_code               1572082
_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   0.884
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C33(H33),
  C34(H34), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1236(2) 0.66744(15) 0.53480(2) 0.0603(4) Uani 1 1 d . . . . .
O1 O 0.2605(6) 0.7648(4) 0.55200(4) 0.0611(9) Uani 1 1 d . . . . .
C1 C 0.2660(8) 0.4817(6) 0.53157(6) 0.0537(11) Uani 1 1 d . . . . .
O2 O 0.1461(6) 0.7731(4) 0.51727(5) 0.0765(11) Uani 1 1 d . . . . .
C2 C 0.1885(8) 0.3349(6) 0.54016(7) 0.0636(13) Uani 1 1 d . . . . .
H2 H 0.054603 0.334592 0.547300 0.076 Uiso 1 1 calc R U . . .
O3 O -0.0832(5) 0.6326(4) 0.54291(5) 0.0731(10) Uani 1 1 d . . . . .
C3 C 0.3062(9) 0.1894(6) 0.53832(8) 0.0693(14) Uani 1 1 d . . . . .
H3 H 0.252146 0.089077 0.544081 0.083 Uiso 1 1 calc R U . . .
O4 O 0.4043(5) 0.2411(3) 0.66365(4) 0.0510(7) Uani 1 1 d . . . . .
C4 C 0.5024(9) 0.1893(6) 0.52812(7) 0.0617(13) Uani 1 1 d . . . . .
O5 O 0.7271(6) 0.3520(4) 0.67120(5) 0.0644(9) Uani 1 1 d . . . . .
C5 C 0.6304(10) 0.0298(7) 0.52640(8) 0.0846(17) Uani 1 1 d . . . . .
H5A H 0.571124 -0.038408 0.515274 0.127 Uiso 1 1 calc R U . . .
H5B H 0.621155 -0.031651 0.539367 0.127 Uiso 1 1 calc R U . . .
H5C H 0.781920 0.056105 0.523450 0.127 Uiso 1 1 calc R U . . .
O6 O 0.8801(6) -0.0988(4) 0.77530(5) 0.0732(10) Uani 1 1 d . . . . .
C6 C 0.5767(9) 0.3354(7) 0.51942(7) 0.0676(13) Uani 1 1 d . . . . .
H6 H 0.709805 0.335021 0.512143 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4613(8) 0.4817(6) 0.52111(7) 0.0609(12) Uani 1 1 d . . . . .
H7 H 0.515012 0.581483 0.515160 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2912(8) 0.6870(6) 0.57137(6) 0.0531(11) Uani 1 1 d . . . . .
C9 C 0.1385(8) 0.6997(5) 0.58611(7) 0.0539(11) Uani 1 1 d . . . . .
H9 H 0.006279 0.755740 0.583425 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1790(7) 0.6278(5) 0.60577(6) 0.0508(11) Uani 1 1 d . . . . .
C11 C 0.0269(8) 0.6358(6) 0.62180(7) 0.0555(11) Uani 1 1 d . . . . .
H11 H -0.105326 0.693672 0.619811 0.067 Uiso 1 1 calc R U . . .
C12 C 0.0687(8) 0.5604(6) 0.64030(7) 0.0559(12) Uani 1 1 d . . . . .
H12 H -0.038163 0.563045 0.650775 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2664(8) 0.4794(5) 0.64409(6) 0.0487(10) Uani 1 1 d . . . . .
C14 C 0.4170(8) 0.4711(5) 0.62884(6) 0.0527(11) Uani 1 1 d . . . . .
H14 H 0.550399 0.416092 0.631312 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3772(7) 0.5436(5) 0.60932(6) 0.0505(10) Uani 1 1 d . . . . .
C16 C 0.5324(8) 0.5379(6) 0.59338(7) 0.0602(12) Uani 1 1 d . . . . .
H16 H 0.667547 0.485102 0.595725 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4899(8) 0.6079(6) 0.57451(7) 0.0606(13) Uani 1 1 d . . . . .
H17 H 0.593889 0.602576 0.563794 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3007(8) 0.4016(6) 0.66516(7) 0.0551(11) Uani 1 1 d . . . . .
H18A H 0.391114 0.476632 0.673624 0.066 Uiso 1 1 calc R U . . .
H18B H 0.159287 0.388830 0.672096 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6172(8) 0.2301(5) 0.66767(6) 0.0489(10) Uani 1 1 d . . . . .
C20 C 0.6993(7) 0.0563(5) 0.66670(6) 0.0481(10) Uani 1 1 d . . . . .
C21 C 0.8749(8) 0.0328(6) 0.65094(6) 0.0549(11) Uani 1 1 d . . . . .
H21A H 0.929861 -0.082506 0.652089 0.066 Uiso 1 1 calc R U . . .
H21B H 0.995752 0.108592 0.654389 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8111(8) 0.0634(5) 0.62883(6) 0.0526(11) Uani 1 1 d . . . . .
C23 C 0.6130(9) 0.0129(7) 0.62125(7) 0.0689(13) Uani 1 1 d . . . . .
H23 H 0.509798 -0.036965 0.630128 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5654(12) 0.0355(8) 0.60053(9) 0.091(2) Uani 1 1 d . . . . .
H24 H 0.429591 0.000193 0.595294 0.110 Uiso 1 1 calc R U . . .
C25 C 0.7120(15) 0.1076(9) 0.58769(9) 0.099(2) Uani 1 1 d . . . . .
H25 H 0.677771 0.122107 0.573586 0.119 Uiso 1 1 calc R U . . .
C26 C 0.9077(13) 0.1593(9) 0.59499(9) 0.094(2) Uani 1 1 d . . . . .
H26 H 1.009117 0.210095 0.586002 0.112 Uiso 1 1 calc R U . . .
C27 C 0.9577(9) 0.1375(7) 0.61548(7) 0.0693(14) Uani 1 1 d . . . . .
H27 H 1.094005 0.173632 0.620510 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6276(7) -0.0589(5) 0.67999(6) 0.0474(10) Uani 1 1 d . . . . .
C29 C 0.7054(8) -0.2374(5) 0.67921(8) 0.0583(12) Uani 1 1 d . . . . .
H29A H 0.653996 -0.289950 0.666533 0.088 Uiso 1 1 calc R U . . .
H29B H 0.648756 -0.298385 0.691077 0.088 Uiso 1 1 calc R U . . .
H29C H 0.863704 -0.239485 0.679500 0.088 Uiso 1 1 calc R U . . .
C30 C 0.4708(7) -0.0204(6) 0.69725(6) 0.0518(11) Uani 1 1 d . . . . .
H30 H 0.433653 0.100464 0.696266 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2612(8) -0.1181(7) 0.69460(8) 0.0707(14) Uani 1 1 d . . . . .
H31A H 0.292345 -0.237608 0.695128 0.106 Uiso 1 1 calc R U . . .
H31B H 0.196037 -0.090469 0.681322 0.106 Uiso 1 1 calc R U . . .
H31C H 0.160714 -0.088914 0.705662 0.106 Uiso 1 1 calc R U . . .
C32 C 0.5834(7) -0.0473(5) 0.71802(6) 0.0475(10) Uani 1 1 d . . . . .
C33 C 0.5077(8) -0.1561(6) 0.73289(7) 0.0569(11) Uani 1 1 d . . . . .
H33 H 0.383385 -0.221788 0.730117 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6101(9) -0.1710(6) 0.75175(7) 0.0645(12) Uani 1 1 d . . . . .
H34 H 0.554885 -0.245511 0.761784 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7927(8) -0.0772(6) 0.75596(6) 0.0558(12) Uani 1 1 d . . . . .
C36 C 0.8739(8) 0.0299(6) 0.74129(6) 0.0556(11) Uani 1 1 d . . . . .
H36 H 1.000111 0.093692 0.743954 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7681(8) 0.0429(5) 0.72262(6) 0.0521(11) Uani 1 1 d . . . . .
H37 H 0.824535 0.116560 0.712547 0.063 Uiso 1 1 calc R U . . .
C38 C 1.0712(9) -0.0062(7) 0.78002(8) 0.0766(15) Uani 1 1 d . . . . .
H38A H 1.183543 -0.031601 0.769886 0.115 Uiso 1 1 calc R U . . .
H38B H 1.122367 -0.036602 0.793752 0.115 Uiso 1 1 calc R U . . .
H38C H 1.038545 0.113154 0.779643 0.115 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
O1 S1 C1 103.5(2) . . ?
O2 S1 O1 102.5(2) . . ?
O2 S1 C1 111.2(2) . . ?
O3 S1 O1 108.3(2) . . ?
O3 S1 C1 109.4(2) . . ?
O3 S1 O2 120.3(2) . . ?
C8 O1 S1 118.4(3) . . ?
C2 C1 S1 120.2(4) . . ?
C7 C1 S1 119.9(4) . . ?
C7 C1 C2 119.9(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C19 O4 C18 118.7(4) . . ?
C3 C4 C5 119.7(5) . . ?
C6 C4 C3 119.2(5) . . ?
C6 C4 C5 121.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 O6 C38 117.0(4) . . ?
C4 C6 H6 119.4 . . ?
C7 C6 C4 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C1 C7 H7 120.4 . . ?
C6 C7 C1 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C9 C8 O1 120.3(4) . . ?
C9 C8 C17 123.1(4) . . ?
C17 C8 O1 116.6(4) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 C15 118.6(4) . . ?
C15 C10 C9 119.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C18 117.9(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C18 122.8(4) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.4(4) . . ?
C16 C15 C10 118.8(4) . . ?
C16 C15 C14 121.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C8 C17 H17 120.5 . . ?
C16 C17 C8 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
O4 C18 C13 111.5(3) . . ?
O4 C18 H18A 109.3 . . ?
O4 C18 H18B 109.3 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 C20 112.8(4) . . ?
O5 C19 O4 122.1(4) . . ?
O5 C19 C20 125.1(4) . . ?
C19 C20 C21 113.1(4) . . ?
C28 C20 C19 120.5(4) . . ?
C28 C20 C21 126.3(4) . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C20 C21 C22 116.1(4) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 C27 118.7(4) . . ?
C27 C22 C21 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C20 C28 C29 121.8(4) . . ?
C20 C28 C30 123.3(4) . . ?
C29 C28 C30 114.9(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30 107.3 . . ?
C28 C30 C31 110.8(4) . . ?
C28 C30 C32 109.5(3) . . ?
C31 C30 H30 107.3 . . ?
C31 C30 C32 114.4(4) . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 123.4(4) . . ?
C37 C32 C30 119.4(4) . . ?
C37 C32 C33 117.2(4) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
O6 C35 C34 115.6(4) . . ?
C36 C35 O6 124.5(5) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.9(5) . . ?
C37 C36 H36 120.6 . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.7(4) . . ?
C36 C37 H37 118.7 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
S1 O1 1.608(3) . ?
S1 C1 1.746(5) . ?
S1 O2 1.430(3) . ?
S1 O3 1.412(4) . ?
O1 C8 1.421(5) . ?
C1 C2 1.390(6) . ?
C1 C7 1.388(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
O4 C18 1.444(5) . ?
O4 C19 1.346(6) . ?
C4 C5 1.510(7) . ?
C4 C6 1.382(7) . ?
O5 C19 1.214(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C35 1.382(5) . ?
O6 C38 1.431(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(6) . ?
C8 C17 1.399(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(6) . ?
C10 C11 1.407(6) . ?
C10 C15 1.419(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(6) . ?
C13 C14 1.363(6) . ?
C13 C18 1.523(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.420(6) . ?
C15 C16 1.415(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.487(6) . ?
C20 C21 1.506(6) . ?
C20 C28 1.343(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(6) . ?
C22 C23 1.382(7) . ?
C22 C27 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.513(6) . ?
C28 C30 1.517(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.525(7) . ?
C30 C32 1.537(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.386(6) . ?
C32 C37 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(7) . ?
C35 C36 1.381(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 O1 C8 C9 -84.3(5) . . . . ?
S1 O1 C8 C17 99.6(4) . . . . ?
S1 C1 C2 C3 -177.3(4) . . . . ?
S1 C1 C7 C6 177.2(4) . . . . ?
O1 S1 C1 C2 103.5(4) . . . . ?
O1 S1 C1 C7 -73.9(4) . . . . ?
O1 C8 C9 C10 -176.7(4) . . . . ?
O1 C8 C17 C16 176.7(4) . . . . ?
C1 S1 O1 C8 -58.4(4) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
O2 S1 O1 C8 -174.2(3) . . . . ?
O2 S1 C1 C2 -147.1(4) . . . . ?
O2 S1 C1 C7 35.5(4) . . . . ?
C2 C1 C7 C6 -0.2(7) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C4 C6 -1.4(7) . . . . ?
O3 S1 O1 C8 57.7(4) . . . . ?
O3 S1 C1 C2 -11.8(4) . . . . ?
O3 S1 C1 C7 170.8(4) . . . . ?
C3 C4 C6 C7 1.4(7) . . . . ?
O4 C19 C20 C21 120.4(4) . . . . ?
O4 C19 C20 C28 -63.9(5) . . . . ?
C4 C6 C7 C1 -0.6(7) . . . . ?
O5 C19 C20 C21 -58.0(6) . . . . ?
O5 C19 C20 C28 117.7(5) . . . . ?
C5 C4 C6 C7 -179.4(5) . . . . ?
O6 C35 C36 C37 -178.6(4) . . . . ?
C7 C1 C2 C3 0.2(7) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C8 C9 C10 C15 -0.5(7) . . . . ?
C9 C8 C17 C16 0.7(8) . . . . ?
C9 C10 C11 C12 177.9(4) . . . . ?
C9 C10 C15 C14 -179.6(4) . . . . ?
C9 C10 C15 C16 1.9(7) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C15 C16 C17 -2.1(7) . . . . ?
C11 C10 C15 C14 -0.4(6) . . . . ?
C11 C10 C15 C16 -178.8(4) . . . . ?
C11 C12 C13 C14 -2.1(7) . . . . ?
C11 C12 C13 C18 179.0(4) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C12 C13 C18 O4 138.5(4) . . . . ?
C13 C14 C15 C10 0.9(7) . . . . ?
C13 C14 C15 C16 179.3(4) . . . . ?
C14 C13 C18 O4 -40.4(6) . . . . ?
C14 C15 C16 C17 179.5(4) . . . . ?
C15 C10 C11 C12 -1.4(7) . . . . ?
C15 C16 C17 C8 0.8(8) . . . . ?
C17 C8 C9 C10 -0.8(7) . . . . ?
C18 O4 C19 O5 -4.9(6) . . . . ?
C18 O4 C19 C20 176.7(3) . . . . ?
C18 C13 C14 C15 179.2(4) . . . . ?
C19 O4 C18 C13 101.5(4) . . . . ?
C19 C20 C21 C22 -63.1(5) . . . . ?
C19 C20 C28 C29 179.1(4) . . . . ?
C19 C20 C28 C30 -3.2(7) . . . . ?
C20 C21 C22 C23 -39.6(6) . . . . ?
C20 C21 C22 C27 143.2(5) . . . . ?
C20 C28 C30 C31 118.1(5) . . . . ?
C20 C28 C30 C32 -114.9(5) . . . . ?
C21 C20 C28 C29 -5.9(7) . . . . ?
C21 C20 C28 C30 171.8(4) . . . . ?
C21 C22 C23 C24 -176.6(5) . . . . ?
C21 C22 C27 C26 176.8(5) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C23 C22 C27 C26 -0.5(8) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C25 C26 C27 C22 0.0(9) . . . . ?
C27 C22 C23 C24 0.7(7) . . . . ?
C28 C20 C21 C22 121.5(5) . . . . ?
C28 C30 C32 C33 -122.4(4) . . . . ?
C28 C30 C32 C37 58.9(5) . . . . ?
C29 C28 C30 C31 -64.1(5) . . . . ?
C29 C28 C30 C32 63.0(5) . . . . ?
C30 C32 C33 C34 -177.3(4) . . . . ?
C30 C32 C37 C36 177.6(4) . . . . ?
C31 C30 C32 C33 2.6(6) . . . . ?
C31 C30 C32 C37 -176.1(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C32 C37 C36 -1.2(6) . . . . ?
C33 C34 C35 O6 178.8(4) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C35 C36 C37 C32 0.1(7) . . . . ?
C37 C32 C33 C34 1.5(7) . . . . ?
C38 O6 C35 C34 178.9(4) . . . . ?
C38 O6 C35 C36 -1.7(7) . . . . ?
