#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:21:10 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133358.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_7133358
loop_
_publ_author_name
'Hu, Xinwei'
'Zhong, Kaihui'
'Ruan, Zhixiong'
_publ_section_title
;
 Tunable electrochemical diverse sulfurization of sulfoxonium ylides with
 disulfides.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8573
_journal_page_last               8576
_journal_paper_doi               10.1039/d4cc02479f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C16 H11 F5 O2 S2'
_chemical_formula_sum            'C16 H11 F5 O2 S2'
_chemical_formula_weight         394.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g8b14
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-06-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.637(5)
_cell_angle_beta                 91.848(5)
_cell_angle_gamma                95.942(5)
_cell_formula_units_Z            4
_cell_length_a                   9.0497(5)
_cell_length_b                   9.8617(6)
_cell_length_c                   17.5484(11)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      29.2520
_cell_measurement_theta_min      2.4940
_cell_volume                     1554.97(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  39.00   1.00    2.00    --   11.90 -57.00 120.00   95
  2  ω    -15.00  77.00   1.00    2.00    --   11.90  77.00  30.00   92
  3  ω    -11.00  84.00   1.00    2.00    --   11.90  57.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372823000
_diffrn_orient_matrix_UB_12      -0.0260910000
_diffrn_orient_matrix_UB_13      -0.0345985000
_diffrn_orient_matrix_UB_21      -0.0231117000
_diffrn_orient_matrix_UB_22      0.0652737000
_diffrn_orient_matrix_UB_23      -0.0062662000
_diffrn_orient_matrix_UB_31      0.0655307000
_diffrn_orient_matrix_UB_32      0.0173397000
_diffrn_orient_matrix_UB_33      -0.0200789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9482
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0684
_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)+(0.0489P)²+5.9498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4377
_reflns_number_total             5463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02479f2.cif
_cod_data_source_block           zkh-2
_cod_depositor_comments
'Adding full bibliography for 7133357--7133358.cif.'
_cod_database_code               7133358
_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   0.961
_shelx_estimated_absorpt_t_min   0.938
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_olex2_date_sample_data_collection 2023-05-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 69.505
_oxdiff_exptl_absorpt_empirical_full_min 0.552
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.56068(14) 0.25620(13) 0.53303(7) 0.0226(3) Uani 1 1 d . . . . .
S2 S 0.61898(14) 0.20870(13) 0.37082(7) 0.0232(3) Uani 1 1 d . . . . .
F1 F 0.8035(3) -0.0565(3) 0.40153(18) 0.0355(8) Uani 1 1 d . . . . .
F2 F 1.0037(4) -0.1187(3) 0.29804(16) 0.0358(8) Uani 1 1 d . . . . .
F3 F 1.2471(4) 0.0569(3) 0.27781(17) 0.0376(8) Uani 1 1 d . . . . .
F4 F 1.2789(3) 0.3065(3) 0.35195(17) 0.0340(7) Uani 1 1 d . . . . .
F5 F 1.0815(3) 0.3714(3) 0.45587(17) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.8731(4) 0.2105(4) 0.55953(19) 0.0301(8) Uani 1 1 d . . . . .
O2 O 0.4133(4) 0.2634(4) 0.5010(2) 0.0347(9) Uani 1 1 d . . . . .
C1 C 0.9381(6) 0.1594(5) 0.4323(3) 0.0224(11) Uani 1 1 d . . . . .
C2 C 0.9211(6) 0.0349(5) 0.3908(3) 0.0242(11) Uani 1 1 d . . . . .
C3 C 1.0239(6) 0.0002(5) 0.3391(3) 0.0259(11) Uani 1 1 d . . . . .
C4 C 1.1454(6) 0.0911(5) 0.3268(3) 0.0246(11) Uani 1 1 d . . . . .
C5 C 1.1648(6) 0.2154(5) 0.3664(3) 0.0261(11) Uani 1 1 d . . . . .
C6 C 1.0611(6) 0.2468(5) 0.4189(3) 0.0217(11) Uani 1 1 d . . . . .
C7 C 0.8279(6) 0.1952(5) 0.4915(3) 0.0219(11) Uani 1 1 d . . . . .
C8 C 0.6835(5) 0.2133(5) 0.4652(3) 0.0215(10) Uani 1 1 d . . . . .
C9 C 0.6294(6) 0.4125(6) 0.5800(3) 0.0309(12) Uani 1 1 d . . . . .
H9A H 0.627511 0.485877 0.544278 0.046 Uiso 1 1 calc R U . . .
H9B H 0.731810 0.407536 0.598715 0.046 Uiso 1 1 calc R U . . .
H9C H 0.567194 0.431146 0.623143 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5581(7) 0.1374(6) 0.6052(3) 0.0337(13) Uani 1 1 d . . . . .
H10A H 0.498218 0.167446 0.647084 0.051 Uiso 1 1 calc R U . . .
H10B H 0.659921 0.131042 0.624460 0.051 Uiso 1 1 calc R U . . .
H10C H 0.514836 0.047727 0.584221 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6566(5) 0.3794(5) 0.3413(3) 0.0217(11) Uani 1 1 d . . . . .
C12 C 0.7602(6) 0.4744(5) 0.3798(3) 0.0248(11) Uani 1 1 d . . . . .
H12 H 0.812644 0.450613 0.424199 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7863(6) 0.6050(6) 0.3524(3) 0.0294(12) Uani 1 1 d . . . . .
H13 H 0.856018 0.670954 0.378739 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7115(6) 0.6389(6) 0.2873(3) 0.0306(12) Uani 1 1 d . . . . .
H14 H 0.730261 0.727678 0.268639 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6100(6) 0.5439(6) 0.2498(3) 0.0329(13) Uani 1 1 d . . . . .
H15 H 0.560165 0.567043 0.204462 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5790(6) 0.4147(5) 0.2770(3) 0.0250(11) Uani 1 1 d . . . . .
H16 H 0.505466 0.350899 0.251821 0.030 Uiso 1 1 calc R U . . .
S3 S 0.14936(14) 0.23516(13) 0.13316(7) 0.0236(3) Uani 1 1 d . . . . .
S4 S 0.06406(14) 0.24284(14) -0.02984(7) 0.0246(3) Uani 1 1 d . . . . .
F6 F 0.5531(4) -0.0791(3) 0.20552(17) 0.0415(8) Uani 1 1 d . . . . .
F7 F 0.7991(4) 0.1029(4) 0.22267(17) 0.0435(9) Uani 1 1 d . . . . .
F8 F 0.8132(3) 0.3383(4) 0.14738(17) 0.0380(8) Uani 1 1 d . . . . .
F9 F 0.5949(3) 0.3808(3) 0.04596(17) 0.0336(7) Uani 1 1 d . . . . .
F10 F 0.3308(4) -0.0358(3) 0.10594(18) 0.0364(8) Uani 1 1 d . . . . .
O3 O 0.3725(4) 0.1958(4) -0.05565(19) 0.0310(9) Uani 1 1 d . . . . .
O4 O -0.0792(4) 0.2533(5) 0.0020(2) 0.0413(10) Uani 1 1 d . . . . .
C17 C 0.6979(6) 0.2424(6) 0.1347(3) 0.0269(12) Uani 1 1 d . . . . .
C18 C 0.6877(6) 0.1270(6) 0.1745(3) 0.0291(12) Uani 1 1 d . . . . .
C19 C 0.5633(6) 0.0339(5) 0.1650(3) 0.0278(12) Uani 1 1 d . . . . .
C20 C 0.4503(6) 0.0571(5) 0.1139(3) 0.0279(12) Uani 1 1 d . . . . .
C21 C 0.4582(5) 0.1732(5) 0.0720(3) 0.0225(11) Uani 1 1 d . . . . .
C22 C 0.5838(6) 0.2647(5) 0.0829(3) 0.0245(11) Uani 1 1 d . . . . .
C23 C 0.3394(6) 0.1971(5) 0.0128(3) 0.0212(11) Uani 1 1 d . . . . .
C24 C 0.1979(6) 0.2186(5) 0.0386(3) 0.0224(11) Uani 1 1 d . . . . .
C25 C 0.1203(7) 0.3893(6) -0.0793(3) 0.0338(13) Uani 1 1 d . . . . .
H25A H 0.045351 0.401396 -0.119293 0.051 Uiso 1 1 calc R U . . .
H25B H 0.215732 0.378774 -0.102606 0.051 Uiso 1 1 calc R U . . .
H25C H 0.131314 0.469456 -0.043648 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0557(7) 0.1103(6) -0.1009(3) 0.0366(14) Uani 1 1 d . . . . .
H26A H 0.032375 0.022422 -0.077834 0.055 Uiso 1 1 calc R U . . .
H26B H 0.151850 0.111628 -0.125166 0.055 Uiso 1 1 calc R U . . .
H26C H -0.021868 0.123090 -0.139449 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1826(5) 0.4132(5) 0.1581(3) 0.0209(10) Uani 1 1 d . . . . .
C28 C 0.2731(5) 0.5038(5) 0.1171(3) 0.0226(11) Uani 1 1 d . . . . .
H28 H 0.319625 0.472157 0.072929 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2951(6) 0.6404(5) 0.1410(3) 0.0280(12) Uani 1 1 d . . . . .
H29 H 0.355053 0.702329 0.112048 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2315(6) 0.6881(6) 0.2060(3) 0.0298(12) Uani 1 1 d . . . . .
H30 H 0.248978 0.781563 0.222646 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1415(6) 0.5968(6) 0.2467(3) 0.0295(12) Uani 1 1 d . . . . .
H31 H 0.097050 0.628711 0.291508 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1154(6) 0.4615(6) 0.2235(3) 0.0277(12) Uani 1 1 d . . . . .
H32 H 0.052271 0.400794 0.251558 0.033 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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C8 112.5(2) . . ?
O2 S1 C9 110.6(3) . . ?
O2 S1 C10 110.9(3) . . ?
C8 S1 C9 109.2(2) . . ?
C8 S1 C10 109.0(3) . . ?
C9 S1 C10 104.3(3) . . ?
C8 S2 C11 105.3(2) . . ?
C2 C1 C7 121.6(4) . . ?
C6 C1 C2 117.0(4) . . ?
C6 C1 C7 121.4(4) . . ?
F1 C2 C1 120.2(4) . . ?
F1 C2 C3 118.2(5) . . ?
C3 C2 C1 121.6(5) . . ?
F2 C3 C2 120.8(5) . . ?
F2 C3 C4 119.4(4) . . ?
C4 C3 C2 119.7(5) . . ?
F3 C4 C3 119.9(5) . . ?
F3 C4 C5 120.0(5) . . ?
C5 C4 C3 120.1(5) . . ?
F4 C5 C4 120.2(5) . . ?
F4 C5 C6 120.7(5) . . ?
C4 C5 C6 119.0(5) . . ?
F5 C6 C1 119.7(4) . . ?
F5 C6 C5 117.7(4) . . ?
C1 C6 C5 122.6(5) . . ?
O1 C7 C1 117.8(4) . . ?
O1 C7 C8 124.7(4) . . ?
C8 C7 C1 117.4(4) . . ?
S1 C8 S2 116.3(3) . . ?
C7 C8 S1 116.8(3) . . ?
C7 C8 S2 126.8(4) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 122.3(4) . . ?
C16 C11 S2 117.3(4) . . ?
C16 C11 C12 120.3(5) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.3(5) . . ?
C15 C16 H16 120.3 . . ?
C24 S3 C27 105.1(2) . . ?
O4 S4 C24 112.3(2) . . ?
O4 S4 C25 110.5(3) . . ?
O4 S4 C26 111.3(3) . . ?
C24 S4 C25 109.6(3) . . ?
C24 S4 C26 109.4(3) . . ?
C25 S4 C26 103.3(3) . . ?
F8 C17 C18 120.6(5) . . ?
F8 C17 C22 119.5(5) . . ?
C18 C17 C22 119.8(5) . . ?
F7 C18 C17 120.1(5) . . ?
F7 C18 C19 119.9(5) . . ?
C17 C18 C19 120.0(5) . . ?
F6 C19 C18 119.6(5) . . ?
F6 C19 C20 120.6(5) . . ?
C18 C19 C20 119.8(5) . . ?
F10 C20 C19 118.3(5) . . ?
F10 C20 C21 120.3(5) . . ?
C19 C20 C21 121.4(5) . . ?
C20 C21 C23 122.3(5) . . ?
C22 C21 C20 117.4(5) . . ?
C22 C21 C23 120.1(4) . . ?
F9 C22 C17 118.6(5) . . ?
F9 C22 C21 119.9(5) . . ?
C21 C22 C17 121.5(5) . . ?
O3 C23 C21 118.3(4) . . ?
O3 C23 C24 124.0(5) . . ?
C24 C23 C21 117.6(4) . . ?
S4 C24 S3 116.9(3) . . ?
C23 C24 S3 126.1(4) . . ?
C23 C24 S4 116.8(4) . . ?
S4 C25 H25A 109.5 . . ?
S4 C25 H25B 109.5 . . ?
S4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C26 H26A 109.5 . . ?
S4 C26 H26B 109.5 . . ?
S4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S3 123.3(4) . . ?
C28 C27 C32 119.4(5) . . ?
C32 C27 S3 117.3(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(5) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
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 O2 1.440(4) . ?
S1 C8 1.722(5) . ?
S1 C9 1.759(5) . ?
S1 C10 1.764(5) . ?
S2 C8 1.736(5) . ?
S2 C11 1.786(5) . ?
F1 C2 1.345(6) . ?
F2 C3 1.341(6) . ?
F3 C4 1.337(5) . ?
F4 C5 1.335(6) . ?
F5 C6 1.356(5) . ?
O1 C7 1.246(6) . ?
C1 C2 1.390(7) . ?
C1 C6 1.369(7) . ?
C1 C7 1.520(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.373(7) . ?
C5 C6 1.383(7) . ?
C7 C8 1.403(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(7) . ?
C11 C16 1.387(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
S3 C24 1.735(5) . ?
S3 C27 1.782(5) . ?
S4 O4 1.440(4) . ?
S4 C24 1.721(5) . ?
S4 C25 1.758(6) . ?
S4 C26 1.759(5) . ?
F6 C19 1.346(6) . ?
F7 C18 1.342(6) . ?
F8 C17 1.339(6) . ?
F9 C22 1.338(6) . ?
F10 C20 1.342(6) . ?
O3 C23 1.247(6) . ?
C17 C18 1.360(8) . ?
C17 C22 1.394(7) . ?
C18 C19 1.377(8) . ?
C19 C20 1.382(7) . ?
C20 C21 1.385(7) . ?
C21 C22 1.379(7) . ?
C21 C23 1.515(7) . ?
C23 C24 1.406(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.390(7) . ?
C27 C32 1.403(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(7) . ?
C32 H32 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
S2 C11 C12 C13 178.5(4) . . . . ?
S2 C11 C16 C15 -176.8(4) . . . . ?
F1 C2 C3 F2 3.0(7) . . . . ?
F1 C2 C3 C4 -180.0(4) . . . . ?
F2 C3 C4 F3 -4.3(7) . . . . ?
F2 C3 C4 C5 177.6(4) . . . . ?
F3 C4 C5 F4 5.1(7) . . . . ?
F3 C4 C5 C6 -177.6(4) . . . . ?
F4 C5 C6 F5 -1.3(7) . . . . ?
F4 C5 C6 C1 176.2(4) . . . . ?
O1 C7 C8 S1 -1.5(7) . . . . ?
O1 C7 C8 S2 173.7(4) . . . . ?
O2 S1 C8 S2 8.3(4) . . . . ?
O2 S1 C8 C7 -176.1(4) . . . . ?
C1 C2 C3 F2 -178.1(4) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C7 C8 S1 -179.1(3) . . . . ?
C1 C7 C8 S2 -4.0(7) . . . . ?
C2 C1 C6 F5 178.0(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C1 C7 O1 114.9(5) . . . . ?
C2 C1 C7 C8 -67.2(6) . . . . ?
C2 C3 C4 F3 178.7(4) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 F4 -176.8(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 F5 -178.5(4) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C6 C1 C2 F1 179.4(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C1 C7 O1 -63.1(6) . . . . ?
C6 C1 C7 C8 114.7(5) . . . . ?
C7 C1 C2 F1 1.3(7) . . . . ?
C7 C1 C2 C3 -177.5(5) . . . . ?
C7 C1 C6 F5 -3.9(7) . . . . ?
C7 C1 C6 C5 178.6(4) . . . . ?
C8 S2 C11 C12 19.4(5) . . . . ?
C8 S2 C11 C16 -161.4(4) . . . . ?
C9 S1 C8 S2 -114.9(3) . . . . ?
C9 S1 C8 C7 60.7(5) . . . . ?
C10 S1 C8 S2 131.7(3) . . . . ?
C10 S1 C8 C7 -52.6(5) . . . . ?
C11 S2 C8 S1 86.9(3) . . . . ?
C11 S2 C8 C7 -88.3(5) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C11 C16 C15 2.4(7) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 C11 -2.7(8) . . . . ?
C16 C11 C12 C13 -0.6(7) . . . . ?
S3 C27 C28 C29 -179.0(4) . . . . ?
S3 C27 C32 C31 177.8(4) . . . . ?
F6 C19 C20 F10 0.0(7) . . . . ?
F6 C19 C20 C21 179.6(4) . . . . ?
F7 C18 C19 F6 1.6(7) . . . . ?
F7 C18 C19 C20 -178.3(4) . . . . ?
F8 C17 C18 F7 -5.3(7) . . . . ?
F8 C17 C18 C19 175.2(4) . . . . ?
F8 C17 C22 F9 1.6(7) . . . . ?
F8 C17 C22 C21 -175.5(4) . . . . ?
F10 C20 C21 C22 179.9(4) . . . . ?
F10 C20 C21 C23 -3.7(7) . . . . ?
O3 C23 C24 S3 -174.5(4) . . . . ?
O3 C23 C24 S4 0.5(7) . . . . ?
O4 S4 C24 S3 -9.0(4) . . . . ?
O4 S4 C24 C23 175.5(4) . . . . ?
C17 C18 C19 F6 -179.0(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C17 C22 F9 178.3(4) . . . . ?
C18 C17 C22 C21 1.3(7) . . . . ?
C18 C19 C20 F10 179.9(4) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C19 C20 C21 C23 176.7(4) . . . . ?
C20 C21 C22 F9 -177.7(4) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C20 C21 C23 O3 -112.3(5) . . . . ?
C20 C21 C23 C24 67.2(6) . . . . ?
C21 C23 C24 S3 6.0(7) . . . . ?
C21 C23 C24 S4 -179.0(3) . . . . ?
C22 C17 C18 F7 178.0(4) . . . . ?
C22 C17 C18 C19 -1.5(7) . . . . ?
C22 C21 C23 O3 64.0(6) . . . . ?
C22 C21 C23 C24 -116.4(5) . . . . ?
C23 C21 C22 F9 5.8(7) . . . . ?
C23 C21 C22 C17 -177.2(4) . . . . ?
C24 S3 C27 C28 -18.7(5) . . . . ?
C24 S3 C27 C32 162.7(4) . . . . ?
C25 S4 C24 S3 114.2(3) . . . . ?
C25 S4 C24 C23 -61.3(4) . . . . ?
C26 S4 C24 S3 -133.1(3) . . . . ?
C26 S4 C24 C23 51.4(5) . . . . ?
C27 S3 C24 S4 -85.1(3) . . . . ?
C27 S3 C24 C23 90.0(5) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C30 C31 C32 C27 1.0(8) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
