#------------------------------------------------------------------------------
#$Date: 2022-04-20 01:23:03 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566827.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_1566827
loop_
_publ_author_name
'Zhou, Jun'
'Mao, Lijun'
'Wu, Meng-Xiang'
'Peng, Zhiyong'
'Yang, Yiming'
'Zhou, Manfei'
'Zhao, Xiao-Li'
'Shi, Xueliang'
'Yang, Hai-Bo'
_publ_section_title
;
 Extended phenothiazines: synthesis, photophysical and redox properties,
 and efficient photocatalytic oxidative coupling of amines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01086K
_journal_year                    2022
_chemical_formula_moiety         'C18 H10 F6 O6 S3'
_chemical_formula_sum            'C18 H10 F6 O6 S3'
_chemical_formula_weight         532.44
_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_creation_date             2022-01-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                100.265(2)
_cell_angle_beta                 102.985(2)
_cell_angle_gamma                94.205(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4229(2)
_cell_length_b                   10.6178(2)
_cell_length_c                   12.2594(2)
_cell_measurement_reflns_used    14180
_cell_measurement_temperature    230(80)
_cell_measurement_theta_max      74.2270
_cell_measurement_theta_min      3.7540
_cell_volume                     1043.88(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230(80)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  49.00   0.50    2.00    --    0.00  36.00 -60.00  130
  2  ω     76.00 153.00   0.50    4.00    --   95.80  36.00 -60.00  154
  3  ω     89.00 115.00   0.50    4.00    --   95.80 -36.00 142.00   52
  4  ω     17.00  69.00   0.50    4.00    --   95.80 -36.00 142.00  104
  5  ω    -21.00   5.00   0.50    2.00    --    0.00 -57.00 150.00   52
  6  ω    -85.00 -26.00   0.50    2.00    --    0.00 -19.00  60.00  118
  7  ω     41.00  87.00   0.50    2.00    --    0.00  37.00 150.00   92
  8  ω    -53.00 -28.00   0.50    2.00    --    0.00 -36.00 142.00   50
  9  ω    -19.00  15.00   0.50    2.00    --    0.00  37.00 150.00   68
 10  ω     52.00  84.00   0.50    2.00    --    0.00  57.00-120.00   64
 11  ω    -22.00  42.00   0.50    2.00    --    0.00  57.00-120.00  128
 12  ω    -21.00   9.00   0.50    2.00    --    0.00  57.00-150.00   60
 13  ω    -29.00  25.00   0.50    2.00    --    0.00  77.00 150.00  108
 14  ω    -20.00  24.00   0.50    2.00    --    0.00 -19.00  60.00   88
 15  ω    -75.00 -50.00   0.50    2.00    --    0.00 -57.00 150.00   50
 16  ω     29.00  83.00   0.50    2.00    --    0.00  37.00   0.00  108
 17  ω     41.00  85.00   0.50    2.00    --    0.00  77.00 150.00   88
 18  ω    -19.00  16.00   0.50    2.00    --    0.00  37.00   0.00   70
 19  ω    126.00 152.00   0.50    4.00    --   95.80  61.00 101.41   52
 20  ω     71.00 108.00   0.50    4.00    --   95.80  61.00 101.41   74
 21  ω     48.00 128.00   0.50    4.00    --   95.80 -82.00  60.00  160
 22  ω    133.00 183.00   0.50    4.00    --   95.80  63.00-109.00  100
 23  ω     70.00 129.00   0.50    4.00    --   95.80  63.00-109.00  118
 24  ω      6.00  44.00   0.50    4.00    --   95.80 -82.00  60.00   76
 25  ω     65.00  91.00   0.50    4.00    --   95.80  77.00-150.00   52
 26  ω     64.00 185.00   0.50    4.00    --   95.80  82.00  90.00  242
 27  ω     75.00 152.00   0.50    4.00    --   95.80  45.00  60.00  154
 28  ω    160.00 185.00   0.50    4.00    --   95.80  45.00  60.00   50
 29  ω     11.00  46.00   0.50    4.00    --   95.80 -82.00 150.00   70
 30  ω     53.00 127.00   0.50    4.00    --   95.80 -82.00 150.00  148
 31  ω     75.00 169.00   0.50    4.00    --   95.80  45.00 150.00  188
 32  ω     71.00 184.00   0.50    4.00    --   95.80  61.00  30.00  226
 33  ω     72.00 110.00   0.50    4.00    --   95.80  61.00-120.00   76
 34  ω    136.00 167.00   0.50    4.00    --   95.80  61.00-120.00   62
 35  ω      6.00 121.00   0.50    4.00    --   95.80 -77.00   0.00  230
 36  ω    149.00 174.00   0.50    4.00    --   95.80  82.00  30.00   50
 37  ω     65.00  90.00   0.50    4.00    --   95.80  77.00 -60.00   50
 38  ω     65.00  90.00   0.50    4.00    --   95.80  77.00 -30.00   50
 39  ω     65.00  90.00   0.50    4.00    --   95.80  82.00  30.00   50
 40  ω     65.00  91.00   0.50    4.00    --   95.80  77.00  60.00   52
 41  ω    104.00 181.00   0.50    4.00    --   95.80  82.00 -60.00  154
 42  ω     63.00  91.00   0.50    4.00    --   95.80  82.00 -60.00   56
 43  ω     71.00 107.00   0.50    4.00    --   95.80  61.00-180.00   72
 44  ω     65.00  91.00   0.50    4.00    --   95.80  77.00  30.00   52
 45  ω     78.00 104.00   0.50    4.00    --   95.80  45.00  90.00   52
 46  ω    133.00 158.00   0.50    4.00    --   95.80  45.00  90.00   50
 47  ω     74.00 101.00   0.50    4.00    --   95.80  48.00  -6.58   54
 48  ω     68.00 118.00   0.50    4.00    --   95.80  69.00 154.93  100
 49  ω     65.00  90.00   0.50    4.00    --   95.80  77.00 120.00   50
 50  ω    138.00 163.00   0.50    4.00    --   95.80  77.00 150.00   50
 51  ω     73.00  98.00   0.50    4.00    --   95.80  56.00  -8.60   50
 52  ω    135.00 160.00   0.50    4.00    --   95.80  56.00  -8.60   50
 53  ω     71.00 119.00   0.50    4.00    --   95.80  61.00-150.00   96
 54  ω     75.00 126.00   0.50    4.00    --   95.80  61.00   0.00  102
 55  ω     71.00  96.00   0.50    4.00    --   95.80  61.00  60.00   50
 56  ω     69.00  94.00   0.50    4.00    --   95.80  67.00 -60.48   50
 57  ω     64.00  89.00   0.50    4.00    --   95.80  80.00-126.83   50
 58  ω     31.00 128.00   0.50    4.00    --   95.80 -82.00-150.00  194
 59  ω     42.00 111.00   0.50    4.00    --   95.80 -82.00 -60.00  138
 60  ω     65.00  91.00   0.50    4.00    --   95.80  77.00 -90.00   52
 61  ω     66.00  92.00   0.50    4.00    --   95.80  77.00   0.00   52
 62  ω     65.00  90.00   0.50    4.00    --   95.80  77.00-180.00   50
 63  ω     63.00  88.00   0.50    4.00    --   95.80  82.00  60.00   50
 64  ω     68.00  93.00   0.50    4.00    --   95.80  70.00  -1.05   50
 65  ω     75.00 183.00   0.50    4.00    --   95.80  45.00-150.00  216
 66  ω     65.00  91.00   0.50    4.00    --   95.80  77.00 150.00   52
 67  ω    160.00 185.00   0.50    4.00    --   95.80  77.00-150.00   50
 68  ω     75.00 101.00   0.50    4.00    --   95.80  49.00 -65.41   52
 69  ω    148.00 174.00   0.50    4.00    --   95.80  49.00 -65.41   52
 70  ω     74.00  99.00   0.50    4.00    --   95.80  48.00  99.25   50
 71  ω     64.00  90.00   0.50    4.00    --   95.80  82.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1201403000
_diffrn_orient_matrix_UB_12      0.1244400000
_diffrn_orient_matrix_UB_13      0.0473561000
_diffrn_orient_matrix_UB_21      -0.1384990000
_diffrn_orient_matrix_UB_22      0.0710384000
_diffrn_orient_matrix_UB_23      0.0364985000
_diffrn_orient_matrix_UB_31      0.0459992000
_diffrn_orient_matrix_UB_32      -0.0389713000
_diffrn_orient_matrix_UB_33      0.1172682000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22837
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0331
_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)+(0.0485P)²+0.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3393
_reflns_number_total             3692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01086k2.cif
_cod_data_source_block           exp_2557
_cod_database_code               1566827
_shelx_shelxl_version_number     2018/1
_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   0.526
_shelx_estimated_absorpt_t_min   0.354
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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 1.805
_oxdiff_exptl_absorpt_empirical_full_min 0.647
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 0.41964(6) 0.47750(4) 0.17304(4) 0.03744(14) Uani 1 1 d . . . . .
S2 S 0.31239(5) 0.16714(4) 0.23842(4) 0.03421(13) Uani 1 1 d . . . . .
S3 S 0.72622(6) 0.73856(5) 0.20648(4) 0.04075(14) Uani 1 1 d . . . . .
F1 F 0.8533(2) 0.88768(14) 0.09198(17) 0.0796(5) Uani 1 1 d . . . . .
F2 F 0.67374(18) 0.96960(13) 0.17260(17) 0.0761(5) Uani 1 1 d . . . . .
F3 F 0.9120(2) 0.95318(15) 0.27364(18) 0.0887(6) Uani 1 1 d . . . . .
F4 F 0.49952(18) 0.04892(14) 0.37621(15) 0.0735(4) Uani 1 1 d . . . . .
F5 F 0.2739(2) 0.08909(14) 0.42158(13) 0.0707(4) Uani 1 1 d . . . . .
F6 F 0.27319(19) -0.06092(12) 0.28005(14) 0.0669(4) Uani 1 1 d . . . . .
O1 O 0.60628(16) 0.67900(13) 0.08842(12) 0.0415(3) Uani 1 1 d . . . . .
O2 O 0.86433(18) 0.67075(16) 0.21289(15) 0.0545(4) Uani 1 1 d . . . . .
O3 O 0.64372(18) 0.76077(15) 0.29493(12) 0.0511(4) Uani 1 1 d . . . . .
O4 O 0.42326(15) 0.28989(11) 0.31659(11) 0.0352(3) Uani 1 1 d . . . . .
O5 O 0.3900(2) 0.11946(14) 0.15187(13) 0.0510(4) Uani 1 1 d . . . . .
O6 O 0.14493(16) 0.18617(13) 0.21514(13) 0.0466(3) Uani 1 1 d . . . . .
C1 C 0.2446(2) 0.52128(18) 0.50562(16) 0.0345(4) Uani 1 1 d . . . . .
C2 C 0.3064(2) 0.40824(18) 0.45994(16) 0.0344(4) Uani 1 1 d . . . . .
H2 H 0.314772 0.339674 0.497876 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3530(2) 0.40108(16) 0.36051(16) 0.0311(4) Uani 1 1 d . . . . .
C4 C 0.3481(2) 0.50259(16) 0.29975(15) 0.0314(4) Uani 1 1 d . . . . .
C5 C 0.2910(2) 0.61343(17) 0.34452(16) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.288568 0.682498 0.307219 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2360(2) 0.62446(17) 0.44616(16) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.1702(3) 0.7360(2) 0.49031(18) 0.0442(5) Uani 1 1 d . . . . .
H7 H 0.163330 0.804538 0.452330 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1167(3) 0.7436(2) 0.58858(19) 0.0504(5) Uani 1 1 d . . . . .
H8 H 0.072857 0.817007 0.616356 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1273(3) 0.6422(2) 0.64761(18) 0.0495(5) Uani 1 1 d . . . . .
H9 H 0.091635 0.649051 0.714687 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1896(2) 0.5333(2) 0.60744(17) 0.0432(5) Uani 1 1 d . . . . .
H10 H 0.196102 0.466338 0.647309 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3356(2) 0.59927(17) 0.10409(15) 0.0337(4) Uani 1 1 d . . . . .
C12 C 0.1670(2) 0.60650(19) 0.07582(17) 0.0406(4) Uani 1 1 d . . . . .
H12 H 0.097123 0.550380 0.098907 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1021(3) 0.6953(2) 0.01435(18) 0.0452(5) Uani 1 1 d . . . . .
H13 H -0.010567 0.698711 -0.003426 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2038(3) 0.7790(2) -0.02095(19) 0.0491(5) Uani 1 1 d . . . . .
H14 H 0.159420 0.838348 -0.062931 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3715(3) 0.7750(2) 0.00594(18) 0.0466(5) Uani 1 1 d . . . . .
H15 H 0.440787 0.830800 -0.017860 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4338(2) 0.68656(18) 0.06873(16) 0.0358(4) Uani 1 1 d . . . . .
C17 C 0.7938(3) 0.8974(2) 0.1834(2) 0.0559(6) Uani 1 1 d . . . . .
C18 C 0.3427(3) 0.05482(19) 0.3363(2) 0.0464(5) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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
C11 S1 C4 102.05(8) . . ?
O4 S2 C18 99.83(9) . . ?
O5 S2 O4 107.92(8) . . ?
O5 S2 O6 122.46(10) . . ?
O5 S2 C18 105.07(10) . . ?
O6 S2 O4 111.47(7) . . ?
O6 S2 C18 107.53(10) . . ?
O1 S3 C17 101.23(10) . . ?
O2 S3 O1 106.22(9) . . ?
O2 S3 O3 123.18(10) . . ?
O2 S3 C17 105.40(10) . . ?
O3 S3 O1 112.10(8) . . ?
O3 S3 C17 106.35(10) . . ?
C16 O1 S3 121.66(11) . . ?
C3 O4 S2 121.22(11) . . ?
C2 C1 C6 118.64(17) . . ?
C10 C1 C2 122.04(18) . . ?
C10 C1 C6 119.32(18) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.33(17) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 O4 119.72(16) . . ?
C2 C3 C4 123.54(16) . . ?
C4 C3 O4 116.56(15) . . ?
C3 C4 S1 117.22(13) . . ?
C5 C4 S1 125.29(14) . . ?
C5 C4 C3 117.48(16) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.26(17) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.70(16) . . ?
C5 C6 C7 121.73(18) . . ?
C7 C6 C1 118.57(18) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C1 C10 H10 119.7 . . ?
C9 C10 C1 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 S1 121.77(14) . . ?
C16 C11 S1 121.28(15) . . ?
C16 C11 C12 116.80(17) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.20(18) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.23(19) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.14(19) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.66(19) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 O1 119.62(17) . . ?
C15 C16 O1 117.18(17) . . ?
C15 C16 C11 122.96(18) . . ?
F1 C17 S3 111.34(16) . . ?
F1 C17 F3 108.4(2) . . ?
F2 C17 S3 111.48(16) . . ?
F2 C17 F1 109.0(2) . . ?
F2 C17 F3 109.1(2) . . ?
F3 C17 S3 107.37(18) . . ?
F4 C18 S2 110.72(14) . . ?
F4 C18 F5 109.7(2) . . ?
F4 C18 F6 108.50(18) . . ?
F5 C18 S2 110.85(14) . . ?
F5 C18 F6 108.28(17) . . ?
F6 C18 S2 108.70(16) . . ?
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 C4 1.7731(18) . ?
S1 C11 1.7726(19) . ?
S2 O4 1.5695(13) . ?
S2 O5 1.4065(15) . ?
S2 O6 1.4118(14) . ?
S2 C18 1.829(2) . ?
S3 O1 1.5615(15) . ?
S3 O2 1.4070(16) . ?
S3 O3 1.4091(15) . ?
S3 C17 1.830(2) . ?
F1 C17 1.318(3) . ?
F2 C17 1.311(3) . ?
F3 C17 1.323(3) . ?
F4 C18 1.312(3) . ?
F5 C18 1.315(3) . ?
F6 C18 1.319(3) . ?
O1 C16 1.429(2) . ?
O4 C3 1.433(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.418(3) . ?
C1 C10 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(3) . ?
C3 C4 1.413(2) . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(3) . ?
C6 C7 1.416(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(3) . ?
C11 C16 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
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 C4 C5 C6 179.84(14) . . . . ?
S1 C11 C12 C13 -174.85(16) . . . . ?
S1 C11 C16 O1 -0.3(2) . . . . ?
S1 C11 C16 C15 174.00(16) . . . . ?
S2 O4 C3 C2 87.08(19) . . . . ?
S2 O4 C3 C4 -97.53(16) . . . . ?
S3 O1 C16 C11 -81.6(2) . . . . ?
S3 O1 C16 C15 103.86(18) . . . . ?
O1 S3 C17 F1 -54.28(19) . . . . ?
O1 S3 C17 F2 67.7(2) . . . . ?
O1 S3 C17 F3 -172.84(15) . . . . ?
O2 S3 O1 C16 155.82(14) . . . . ?
O2 S3 C17 F1 56.2(2) . . . . ?
O2 S3 C17 F2 178.22(18) . . . . ?
O2 S3 C17 F3 -62.35(19) . . . . ?
O3 S3 O1 C16 18.66(17) . . . . ?
O3 S3 C17 F1 -171.53(17) . . . . ?
O3 S3 C17 F2 -49.5(2) . . . . ?
O3 S3 C17 F3 69.90(18) . . . . ?
O4 S2 C18 F4 -53.33(17) . . . . ?
O4 S2 C18 F5 68.67(16) . . . . ?
O4 S2 C18 F6 -172.43(14) . . . . ?
O4 C3 C4 S1 3.0(2) . . . . ?
O4 C3 C4 C5 -175.88(15) . . . . ?
O5 S2 O4 C3 140.28(14) . . . . ?
O5 S2 C18 F4 58.39(18) . . . . ?
O5 S2 C18 F5 -179.61(15) . . . . ?
O5 S2 C18 F6 -60.70(17) . . . . ?
O6 S2 O4 C3 3.12(16) . . . . ?
O6 S2 C18 F4 -169.71(15) . . . . ?
O6 S2 C18 F5 -47.71(18) . . . . ?
O6 S2 C18 F6 71.20(16) . . . . ?
C1 C2 C3 O4 176.88(15) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C6 C7 C8 0.2(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 178.37(17) . . . . ?
C2 C1 C10 C9 -178.45(18) . . . . ?
C2 C3 C4 S1 178.23(14) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 S1 C11 C12 -58.16(17) . . . . ?
C4 S1 C11 C16 126.31(16) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C4 C5 C6 C7 -177.17(18) . . . . ?
C5 C6 C7 C8 179.52(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C1 C10 C9 0.7(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C1 0.0(3) . . . . ?
C10 C1 C2 C3 178.23(17) . . . . ?
C10 C1 C6 C5 179.82(17) . . . . ?
C10 C1 C6 C7 -0.8(3) . . . . ?
C11 S1 C4 C3 162.77(14) . . . . ?
C11 S1 C4 C5 -18.41(18) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C11 C16 O1 -175.99(16) . . . . ?
C12 C11 C16 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 O1 175.88(18) . . . . ?
C14 C15 C16 C11 1.5(3) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C17 S3 O1 C16 -94.32(15) . . . . ?
C18 S2 O4 C3 -110.25(14) . . . . ?
