#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:02:09 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062708.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_7062708
loop_
_publ_author_name
'Khoroshilova, Olesya V.'
'Borovkova, Kristina E.'
'Nikiforova, Lia R.'
'Salmova, Julia V.'
'Taraskin, Artem O.'
'Spiridonova, Daria V.'
'Vasilyev, Aleksander V.'
_publ_section_title
;
 TfOH-promoted multichannel transformations of trifluoromethyl side chain
 substituted thiophene and furan families to access antimicrobial agents
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18492
_journal_page_last               18516
_journal_paper_doi               10.1039/D3NJ02990E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C19 H13 F3 S'
_chemical_formula_sum            'C19 H13 F3 S'
_chemical_formula_weight         330.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   44.8162(4)
_cell_length_b                   9.25160(10)
_cell_length_c                   29.8662(2)
_cell_measurement_reflns_used    47275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6480
_cell_measurement_theta_min      2.9970
_cell_volume                     12139.55(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -33.00   0.50    2.70    --  -47.44 -64.00  54.00  164
  2  ω     52.00 116.00   0.50    2.70    --   47.44  64.00-169.00  128
  3  ω    -21.00  54.00   0.50    2.70    --   47.44 -64.00  54.00  150
  4  ω    -76.00 -51.00   0.50    9.00    -- -106.00  64.00-169.00   50
  5  ω   -171.00 -94.00   0.50    9.00    -- -106.00 -64.00  54.00  154
  6  ω    130.00 178.00   0.50    9.00    --  106.50  64.00-169.00   96
  7  ω     89.00 114.00   0.50    9.00    --  106.50  64.00-169.00   50
  8  ω     42.00  73.00   0.50    9.00    --  106.50 -64.00  54.00   62
  9  ω    -63.00  23.00   0.50    2.70    --  -47.44  64.00-169.00  172
 10  ω   -119.00 -74.00   0.50    2.70    --  -47.44-125.00-150.00   90
 11  ω     -8.00  28.00   0.50    2.70    --  -47.44  19.00 120.00   72
 12  ω    -94.00 -20.00   0.50    2.70    --  -47.44 125.00-180.00  148
 13  ω     50.00  95.00   0.50    2.70    --   47.44-125.00 -30.00   90
 14  ω   -122.00 -73.00   0.50    9.00    -- -106.00-125.00   0.00   98
 15  ω    -63.00 -33.00   0.50    9.00    -- -106.00  61.00 -90.00   60
 16  ω   -174.00-129.00   0.50    9.00    -- -106.00-125.00   0.00   90
 17  ω   -170.00-138.00   0.50    9.00    -- -106.00-125.00-150.00   64
 18  ω   -163.00 -89.00   0.50    9.00    -- -106.00 -61.00 120.00  148
 19  ω   -103.00 -77.00   0.50    9.00    -- -106.00-125.00-150.00   52
 20  ω    -70.00 -33.00   0.50    9.00    -- -106.00  61.00  30.00   74
 21  ω   -127.00 -67.00   0.50    9.00    -- -106.00 146.00-144.35  120
 22  ω   -108.00 -61.00   0.50    9.00    -- -106.00 112.00  18.38   94
 23  ω   -117.00 -69.00   0.50    9.00    -- -106.00 133.00  46.08   96
 24  ω   -177.00-104.00   0.50    9.00    -- -106.00 -94.00 150.00  146
 25  ω    -81.00 -36.00   0.50    9.00    -- -106.00 125.00 -30.00   90
 26  ω    -70.00 -39.00   0.50    9.00    -- -106.00  61.00 -30.00   62
 27  ω   -127.00 -73.00   0.50    9.00    -- -106.00 146.00 135.35  108
 28  ω   -112.00 -46.00   0.50    9.00    -- -106.00 125.00  30.00  132
 29  ω     85.00 111.00   0.50    9.00    --  106.50-125.00-150.00   52
 30  ω     39.00  80.00   0.50    9.00    --  106.50-125.00-150.00   82
 31  ω     85.00 170.00   0.50    9.00    --  106.50 125.00 -90.00  170
 32  ω     40.00  70.00   0.50    9.00    --  106.50 -61.00 -60.00   60
 33  ω     91.00 176.00   0.50    9.00    --  106.50  61.00-150.00  170
 34  ω     94.00 172.00   0.50    9.00    --  106.50  30.00 -30.00  156
 35  ω     37.00 109.00   0.50    9.00    --  106.50-120.00  28.41  144
 36  ω     86.00 111.00   0.50    9.00    --  106.50-125.00 -60.00   50
 37  ω     80.00 105.00   0.50    9.00    --  106.50 -94.00  90.00   50
 38  ω     38.00  63.00   0.50    9.00    --  106.50 -61.00  90.00   50
 39  ω     48.00  74.00   0.50    9.00    --  106.50 -94.00-120.00   52
 40  ω     58.00  90.00   0.50    9.00    --  106.50-125.00 -90.00   64
 41  ω     86.00 111.00   0.50    9.00    --  106.50-125.00  60.00   50
 42  ω     46.00  73.00   0.50    9.00    --  106.50-125.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343188000
_diffrn_orient_matrix_UB_12      -0.0034124000
_diffrn_orient_matrix_UB_13      -0.0207205000
_diffrn_orient_matrix_UB_21      -0.0054917000
_diffrn_orient_matrix_UB_22      0.1198969000
_diffrn_orient_matrix_UB_23      0.0332750000
_diffrn_orient_matrix_UB_31      0.0046429000
_diffrn_orient_matrix_UB_32      0.1154883000
_diffrn_orient_matrix_UB_33      -0.0351192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            77853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         11500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0325
_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)+(0.0595P)²+6.3651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10689
_reflns_number_total             11500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02990e2.cif
_cod_data_source_block           19319_okl910
_cod_depositor_comments
'Adding full bibliography for 7062703--7062708.cif.'
_cod_original_cell_volume        12139.54(19)
_cod_database_code               7062708
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C19 H13 F3 S1'
_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   0.882
_shelx_estimated_absorpt_t_min   0.424
_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 Ternary CH refined with riding coordinates:
 C6(H6), C6A(H6A), C6B(H6B), C6C(H6C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C2A(H2A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C13A(H13A),
 C14A(H14A), C16A(H16A), C17A(H17A), C2B(H2B), C8B(H8B), C9B(H9B), C10B(H10B),
 C11B(H11B), C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C2C(H2C), C8C(H8C),
  C9C(H9C), C10C(H10C), C11C(H11C), C13C(H13C), C14C(H14C), C16C(H16C),
 C17C(H17C)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C18B(H18G,H18H,H18I), C18C(H18J,
 H18K,H18L)
;
_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 2.301
_oxdiff_exptl_absorpt_empirical_full_min 0.529
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
S1 S 0.16293(2) 0.60715(3) 0.66054(2) 0.02230(8) Uani 1 1 d . . . . .
F1 F 0.23793(2) 0.47955(8) 0.62705(3) 0.03390(18) Uani 1 1 d . . . . .
F2 F 0.25657(2) 0.67883(9) 0.60738(3) 0.03487(18) Uani 1 1 d . . . . .
F3 F 0.23534(2) 0.67346(9) 0.66615(3) 0.03373(17) Uani 1 1 d . . . . .
C1 C 0.13258(3) 0.49298(12) 0.63870(4) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.13335(3) 0.44941(12) 0.59492(4) 0.0224(2) Uani 1 1 d . . . . .
H2 H 0.118697 0.387566 0.577158 0.027 Uiso 1 1 calc R U . . .
C3 C 0.15883(3) 0.50857(12) 0.57958(4) 0.0215(2) Uani 1 1 d . . . . .
C4 C 0.17230(3) 0.50306(13) 0.53861(4) 0.0231(2) Uani 1 1 d . . . . .
C5 C 0.19825(3) 0.59148(13) 0.54620(4) 0.0246(2) Uani 1 1 d . . . . .
C6 C 0.20287(3) 0.65993(13) 0.59379(4) 0.0237(2) Uani 1 1 d . . . . .
H6 H 0.200497 0.767239 0.591093 0.028 Uiso 1 1 calc R U . . .
C7 C 0.17646(3) 0.59545(12) 0.61111(4) 0.0219(2) Uani 1 1 d . . . . .
C8 C 0.16373(3) 0.42829(14) 0.49769(4) 0.0272(3) Uani 1 1 d . . . . .
H8 H 0.146270 0.367732 0.492455 0.033 Uiso 1 1 calc R U . . .
C9 C 0.18150(3) 0.44462(15) 0.46448(4) 0.0316(3) Uani 1 1 d . . . . .
H9 H 0.176156 0.393539 0.436447 0.038 Uiso 1 1 calc R U . . .
C10 C 0.20674(3) 0.53392(15) 0.47174(4) 0.0335(3) Uani 1 1 d . . . . .
H10 H 0.218266 0.544640 0.448446 0.040 Uiso 1 1 calc R U . . .
C11 C 0.21555(3) 0.60883(14) 0.51304(5) 0.0299(3) Uani 1 1 d . . . . .
H11 H 0.232938 0.669873 0.518095 0.036 Uiso 1 1 calc R U . . .
C12 C 0.10981(3) 0.45821(12) 0.66648(4) 0.0209(2) Uani 1 1 d . . . . .
C13 C 0.11661(3) 0.46534(12) 0.71413(4) 0.0227(2) Uani 1 1 d . . . . .
H13 H 0.136630 0.489633 0.729416 0.027 Uiso 1 1 calc R U . . .
C14 C 0.09430(3) 0.43715(12) 0.73936(4) 0.0240(2) Uani 1 1 d . . . . .
H14 H 0.099341 0.442660 0.771735 0.029 Uiso 1 1 calc R U . . .
C15 C 0.06475(3) 0.40107(13) 0.71819(4) 0.0246(2) Uani 1 1 d . . . . .
C16 C 0.05823(3) 0.39113(13) 0.67062(4) 0.0253(2) Uani 1 1 d . . . . .
H16 H 0.038355 0.364021 0.655454 0.030 Uiso 1 1 calc R U . . .
C17 C 0.08023(3) 0.42009(13) 0.64511(4) 0.0240(2) Uani 1 1 d . . . . .
H17 H 0.075152 0.413980 0.612749 0.029 Uiso 1 1 calc R U . . .
C18 C 0.04027(3) 0.37503(15) 0.74541(5) 0.0321(3) Uani 1 1 d . . . . .
H18A H 0.031260 0.467582 0.751626 0.048 Uiso 1 1 calc R U . . .
H18B H 0.049179 0.327859 0.774341 0.048 Uiso 1 1 calc R U . . .
H18C H 0.024464 0.312713 0.727939 0.048 Uiso 1 1 calc R U . . .
C19 C 0.23317(3) 0.62286(13) 0.62349(4) 0.0263(3) Uani 1 1 d . . . . .
S1A S 0.40645(2) 0.62804(3) 0.65972(2) 0.02559(8) Uani 1 1 d . . . . .
F1A F 0.48273(2) 0.76699(8) 0.63343(3) 0.03711(19) Uani 1 1 d . . . . .
F2A F 0.50308(2) 0.57437(9) 0.61231(3) 0.03865(19) Uani 1 1 d . . . . .
F3A F 0.48039(2) 0.56713(9) 0.66961(3) 0.03879(19) Uani 1 1 d . . . . .
C1A C 0.37730(3) 0.74944(13) 0.63805(4) 0.0243(2) Uani 1 1 d . . . . .
C2A C 0.38035(3) 0.80264(13) 0.59625(4) 0.0249(2) Uani 1 1 d . . . . .
H2A H 0.366811 0.870453 0.579043 0.030 Uiso 1 1 calc R U . . .
C3A C 0.40621(3) 0.74388(13) 0.58186(4) 0.0240(2) Uani 1 1 d . . . . .
C4A C 0.42060(3) 0.75163(13) 0.54191(4) 0.0257(2) Uani 1 1 d . . . . .
C5A C 0.44580(3) 0.65836(13) 0.54942(4) 0.0267(3) Uani 1 1 d . . . . .
C6A C 0.44916(3) 0.58608(13) 0.59631(4) 0.0268(3) Uani 1 1 d . . . . .
H6A H 0.446958 0.478881 0.592850 0.032 Uiso 1 1 calc R U . . .
C7A C 0.42225(3) 0.64905(13) 0.61261(4) 0.0249(2) Uani 1 1 d . . . . .
C8A C 0.41324(3) 0.83045(14) 0.50148(4) 0.0291(3) Uani 1 1 d . . . . .
H8A H 0.396337 0.894509 0.496257 0.035 Uiso 1 1 calc R U . . .
C9A C 0.43137(3) 0.81269(15) 0.46885(4) 0.0333(3) Uani 1 1 d . . . . .
H9A H 0.426866 0.866583 0.441267 0.040 Uiso 1 1 calc R U . . .
C10A C 0.45577(3) 0.71811(16) 0.47592(5) 0.0354(3) Uani 1 1 d . . . . .
H10A H 0.467442 0.706225 0.452862 0.042 Uiso 1 1 calc R U . . .
C11A C 0.46347(3) 0.63947(15) 0.51680(5) 0.0327(3) Uani 1 1 d . . . . .
H11A H 0.480330 0.575181 0.521885 0.039 Uiso 1 1 calc R U . . .
C12A C 0.35374(3) 0.78305(13) 0.66433(4) 0.0236(2) Uani 1 1 d . . . . .
C13A C 0.34640(3) 0.68663(13) 0.69649(4) 0.0282(3) Uani 1 1 d . . . . .
H13A H 0.356894 0.597131 0.701808 0.034 Uiso 1 1 calc R U . . .
C14A C 0.32394(3) 0.72038(14) 0.72070(4) 0.0307(3) Uani 1 1 d . . . . .
H14A H 0.319303 0.653425 0.742460 0.037 Uiso 1 1 calc R U . . .
C15A C 0.30801(3) 0.85040(14) 0.71380(4) 0.0286(3) Uani 1 1 d . . . . .
C16A C 0.31548(3) 0.94680(13) 0.68194(4) 0.0286(3) Uani 1 1 d . . . . .
H16A H 0.304968 1.036278 0.676718 0.034 Uiso 1 1 calc R U . . .
C17A C 0.33805(3) 0.91426(13) 0.65768(4) 0.0268(3) Uani 1 1 d . . . . .
H17A H 0.342875 0.982040 0.636300 0.032 Uiso 1 1 calc R U . . .
C18A C 0.28368(3) 0.88643(16) 0.74032(5) 0.0362(3) Uani 1 1 d . . . . .
H18D H 0.291800 0.954791 0.764756 0.054 Uiso 1 1 calc R U . . .
H18E H 0.277163 0.797907 0.753649 0.054 Uiso 1 1 calc R U . . .
H18F H 0.266233 0.930039 0.719795 0.054 Uiso 1 1 calc R U . . .
C19A C 0.47887(3) 0.62356(13) 0.62782(5) 0.0302(3) Uani 1 1 d . . . . .
S1B S 0.41573(2) 0.13742(3) 0.65198(2) 0.02394(8) Uani 1 1 d . . . . .
F1B F 0.49063(2) 0.27149(8) 0.61713(3) 0.03554(18) Uani 1 1 d . . . . .
F2B F 0.50819(2) 0.07272(9) 0.59508(3) 0.03475(18) Uani 1 1 d . . . . .
F3B F 0.48789(2) 0.07514(8) 0.65484(2) 0.03226(17) Uani 1 1 d . . . . .
C1B C 0.38498(3) 0.25149(12) 0.63201(4) 0.0225(2) Uani 1 1 d . . . . .
C2B C 0.38497(3) 0.29860(13) 0.58829(4) 0.0230(2) Uani 1 1 d . . . . .
H2B H 0.370006 0.361041 0.571479 0.028 Uiso 1 1 calc R U . . .
C3B C 0.41012(3) 0.24223(12) 0.57144(4) 0.0223(2) Uani 1 1 d . . . . .
C4B C 0.42301(3) 0.25380(13) 0.53002(4) 0.0228(2) Uani 1 1 d . . . . .
C5B C 0.44955(3) 0.16937(13) 0.53638(4) 0.0240(2) Uani 1 1 d . . . . .
C6B C 0.45476(3) 0.09482(13) 0.58312(4) 0.0244(2) Uani 1 1 d . . . . .
H6B H 0.452492 -0.012150 0.578981 0.029 Uiso 1 1 calc R U . . .
C7B C 0.42837(3) 0.15429(13) 0.60184(4) 0.0234(2) Uani 1 1 d . . . . .
C8B C 0.41360(3) 0.33149(14) 0.48989(4) 0.0258(2) Uani 1 1 d . . . . .
H8B H 0.395575 0.388158 0.485408 0.031 Uiso 1 1 calc R U . . .
C9B C 0.43125(3) 0.32429(14) 0.45629(4) 0.0284(3) Uani 1 1 d . . . . .
H9B H 0.425225 0.377148 0.428716 0.034 Uiso 1 1 calc R U . . .
C10B C 0.45746(3) 0.24101(14) 0.46267(4) 0.0290(3) Uani 1 1 d . . . . .
H10B H 0.469189 0.237664 0.439448 0.035 Uiso 1 1 calc R U . . .
C11B C 0.46687(3) 0.16162(14) 0.50299(4) 0.0273(3) Uani 1 1 d . . . . .
H11B H 0.484742 0.103890 0.507236 0.033 Uiso 1 1 calc R U . . .
C12B C 0.36295(3) 0.28410(12) 0.66112(4) 0.0222(2) Uani 1 1 d . . . . .
C13B C 0.37068(3) 0.27448(12) 0.70874(4) 0.0233(2) Uani 1 1 d . . . . .
H13B H 0.390883 0.249614 0.723032 0.028 Uiso 1 1 calc R U . . .
C14B C 0.34912(3) 0.30090(12) 0.73530(4) 0.0248(2) Uani 1 1 d . . . . .
H14B H 0.354877 0.294321 0.767600 0.030 Uiso 1 1 calc R U . . .
C15B C 0.31923(3) 0.33684(13) 0.71565(4) 0.0248(2) Uani 1 1 d . . . . .
C16B C 0.31181(3) 0.34945(13) 0.66822(4) 0.0263(2) Uani 1 1 d . . . . .
H16B H 0.291703 0.376369 0.654035 0.032 Uiso 1 1 calc R U . . .
C17B C 0.33316(3) 0.32351(13) 0.64138(4) 0.0248(2) Uani 1 1 d . . . . .
H17B H 0.327483 0.332638 0.609141 0.030 Uiso 1 1 calc R U . . .
C18B C 0.29531(3) 0.35794(15) 0.74422(4) 0.0319(3) Uani 1 1 d . . . . .
H18G H 0.286082 0.264521 0.748886 0.048 Uiso 1 1 calc R U . . .
H18H H 0.279572 0.423885 0.728451 0.048 Uiso 1 1 calc R U . . .
H18I H 0.304748 0.399137 0.773866 0.048 Uiso 1 1 calc R U . . .
C19B C 0.48532(3) 0.12920(13) 0.61257(4) 0.0273(3) Uani 1 1 d . . . . .
S1C S 0.16034(2) 0.11413(3) 0.65254(2) 0.02715(8) Uani 1 1 d . . . . .
F1C F 0.23747(2) -0.01965(8) 0.62351(3) 0.0410(2) Uani 1 1 d . . . . .
F2C F 0.25567(2) 0.17726(9) 0.60121(3) 0.03892(19) Uani 1 1 d . . . . .
F3C F 0.23433(2) 0.17891(9) 0.65999(3) 0.03808(19) Uani 1 1 d . . . . .
C1C C 0.13075(3) -0.00570(12) 0.63124(4) 0.0244(2) Uani 1 1 d . . . . .
C2C C 0.13322(3) -0.05857(13) 0.58914(4) 0.0239(2) Uani 1 1 d . . . . .
H2C H 0.119438 -0.125790 0.572127 0.029 Uiso 1 1 calc R U . . .
C3C C 0.15891(3) -0.00035(12) 0.57417(4) 0.0236(2) Uani 1 1 d . . . . .
C4C C 0.17269(3) -0.00813(13) 0.53349(4) 0.0239(2) Uani 1 1 d . . . . .
C5C C 0.19825(3) 0.08316(13) 0.54073(4) 0.0259(2) Uani 1 1 d . . . . .
C6C C 0.20206(3) 0.15632(13) 0.58753(4) 0.0274(3) Uani 1 1 d . . . . .
H6C H 0.199480 0.263257 0.583699 0.033 Uiso 1 1 calc R U . . .
C7C C 0.17551(3) 0.09286(13) 0.60477(4) 0.0258(2) Uani 1 1 d . . . . .
C8C C 0.16448(3) -0.08492(14) 0.49293(4) 0.0266(3) Uani 1 1 d . . . . .
H8C H 0.147165 -0.146397 0.487880 0.032 Uiso 1 1 calc R U . . .
C9C C 0.18232(3) -0.06957(14) 0.45972(4) 0.0300(3) Uani 1 1 d . . . . .
H9C H 0.177098 -0.121472 0.431820 0.036 Uiso 1 1 calc R U . . .
C10C C 0.20758(3) 0.02071(15) 0.46705(5) 0.0314(3) Uani 1 1 d . . . . .
H10C H 0.219411 0.029799 0.444085 0.038 Uiso 1 1 calc R U . . .
C11C C 0.21583(3) 0.09835(14) 0.50774(5) 0.0304(3) Uani 1 1 d . . . . .
H11C H 0.233096 0.160134 0.512661 0.036 Uiso 1 1 calc R U . . .
C12C C 0.10738(3) -0.03862(13) 0.65806(4) 0.0246(2) Uani 1 1 d . . . . .
C13C C 0.10015(3) 0.05820(13) 0.69022(4) 0.0299(3) Uani 1 1 d . . . . .
H13C H 0.110550 0.148000 0.695289 0.036 Uiso 1 1 calc R U . . .
C14C C 0.07790(3) 0.02401(14) 0.71476(4) 0.0321(3) Uani 1 1 d . . . . .
H14C H 0.073342 0.091036 0.736552 0.039 Uiso 1 1 calc R U . . .
C15C C 0.06207(3) -0.10626(14) 0.70825(4) 0.0288(3) Uani 1 1 d . . . . .
C16C C 0.06934(3) -0.20259(13) 0.67608(4) 0.0279(3) Uani 1 1 d . . . . .
H16C H 0.058854 -0.292168 0.670972 0.034 Uiso 1 1 calc R U . . .
C17C C 0.09163(3) -0.16953(13) 0.65146(4) 0.0256(2) Uani 1 1 d . . . . .
H17C H 0.096248 -0.236900 0.629807 0.031 Uiso 1 1 calc R U . . .
C18C C 0.03813(3) -0.14343(16) 0.73539(5) 0.0371(3) Uani 1 1 d . . . . .
H18J H 0.020447 -0.185882 0.715087 0.056 Uiso 1 1 calc R U . . .
H18K H 0.031910 -0.055533 0.749408 0.056 Uiso 1 1 calc R U . . .
H18L H 0.046466 -0.213059 0.759335 0.056 Uiso 1 1 calc R U . . .
C19C C 0.23233(3) 0.12259(13) 0.61808(5) 0.0313(3) 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'
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
C7 S1 C1 91.27(6) . . ?
C2 C1 S1 111.65(9) . . ?
C2 C1 C12 128.47(11) . . ?
C12 C1 S1 119.86(8) . . ?
C1 C2 H2 124.3 . . ?
C1 C2 C3 111.48(10) . . ?
C3 C2 H2 124.3 . . ?
C2 C3 C4 138.06(11) . . ?
C7 C3 C2 113.38(10) . . ?
C7 C3 C4 108.56(10) . . ?
C5 C4 C3 108.01(10) . . ?
C8 C4 C3 131.46(11) . . ?
C8 C4 C5 120.53(11) . . ?
C4 C5 C6 110.28(10) . . ?
C11 C5 C4 121.08(12) . . ?
C11 C5 C6 128.63(12) . . ?
C5 C6 H6 110.0 . . ?
C7 C6 C5 100.56(9) . . ?
C7 C6 H6 110.0 . . ?
C7 C6 C19 112.69(10) . . ?
C19 C6 C5 113.14(10) . . ?
C19 C6 H6 110.0 . . ?
C3 C7 S1 112.21(9) . . ?
C3 C7 C6 112.56(10) . . ?
C6 C7 S1 135.22(9) . . ?
C4 C8 H8 120.9 . . ?
C4 C8 C9 118.22(12) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.09(12) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.86(12) . . ?
C11 C10 H10 119.6 . . ?
C5 C11 C10 118.20(12) . . ?
C5 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C1 121.87(10) . . ?
C13 C12 C17 118.24(10) . . ?
C17 C12 C1 119.88(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.52(10) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.38(11) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 117.88(11) . . ?
C14 C15 C18 121.47(11) . . ?
C16 C15 C18 120.65(11) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.21(11) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.74(11) . . ?
C16 C17 H17 119.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 C19 C6 112.43(10) . . ?
F2 C19 F1 106.63(10) . . ?
F2 C19 F3 106.89(9) . . ?
F2 C19 C6 112.22(10) . . ?
F3 C19 F1 106.77(10) . . ?
F3 C19 C6 111.53(10) . . ?
C7A S1A C1A 91.31(6) . . ?
C2A C1A S1A 111.45(9) . . ?
C2A C1A C12A 128.40(11) . . ?
C12A C1A S1A 120.15(9) . . ?
C1A C2A H2A 124.1 . . ?
C1A C2A C3A 111.78(11) . . ?
C3A C2A H2A 124.1 . . ?
C2A C3A C4A 138.03(11) . . ?
C7A C3A C2A 113.23(11) . . ?
C7A C3A C4A 108.70(11) . . ?
C5A C4A C3A 108.02(11) . . ?
C8A C4A C3A 131.60(12) . . ?
C8A C4A C5A 120.37(12) . . ?
C4A C5A C6A 110.17(11) . . ?
C11A C5A C4A 121.32(12) . . ?
C11A C5A C6A 128.50(12) . . ?
C5A C6A H6A 110.4 . . ?
C7A C6A C5A 100.75(10) . . ?
C7A C6A H6A 110.4 . . ?
C7A C6A C19A 111.94(10) . . ?
C19A C6A C5A 112.61(10) . . ?
C19A C6A H6A 110.4 . . ?
C3A C7A S1A 112.23(10) . . ?
C3A C7A C6A 112.33(11) . . ?
C6A C7A S1A 135.42(9) . . ?
C4A C8A H8A 120.9 . . ?
C4A C8A C9A 118.18(12) . . ?
C9A C8A H8A 120.9 . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A C8A 121.27(12) . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.76(13) . . ?
C11A C10A H10A 119.6 . . ?
C5A C11A C10A 118.06(13) . . ?
C5A C11A H11A 121.0 . . ?
C10A C11A H11A 121.0 . . ?
C13A C12A C1A 121.62(11) . . ?
C13A C12A C17A 118.18(11) . . ?
C17A C12A C1A 120.20(11) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A C12A 120.58(12) . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A H14A 119.3 . . ?
C13A C14A C15A 121.40(12) . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A C18A 121.09(12) . . ?
C16A C15A C14A 117.96(12) . . ?
C16A C15A C18A 120.95(12) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 121.06(12) . . ?
C17A C16A H16A 119.5 . . ?
C12A C17A H17A 119.6 . . ?
C16A C17A C12A 120.82(11) . . ?
C16A C17A H17A 119.6 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
F1A C19A C6A 112.33(10) . . ?
F2A C19A F1A 106.56(10) . . ?
F2A C19A F3A 107.04(10) . . ?
F2A C19A C6A 112.37(11) . . ?
F3A C19A F1A 106.64(11) . . ?
F3A C19A C6A 111.52(10) . . ?
C7B S1B C1B 91.21(6) . . ?
C2B C1B S1B 111.62(9) . . ?
C2B C1B C12B 128.42(11) . . ?
C12B C1B S1B 119.96(9) . . ?
C1B C2B H2B 124.2 . . ?
C1B C2B C3B 111.58(10) . . ?
C3B C2B H2B 124.2 . . ?
C2B C3B C4B 137.97(11) . . ?
C7B C3B C2B 113.36(11) . . ?
C7B C3B C4B 108.65(10) . . ?
C5B C4B C3B 108.01(10) . . ?
C8B C4B C3B 131.39(11) . . ?
C8B C4B C5B 120.59(11) . . ?
C4B C5B C6B 110.23(10) . . ?
C11B C5B C4B 120.87(11) . . ?
C11B C5B C6B 128.90(11) . . ?
C5B C6B H6B 109.8 . . ?
C7B C6B C5B 100.60(9) . . ?
C7B C6B H6B 109.8 . . ?
C19B C6B C5B 113.17(10) . . ?
C19B C6B H6B 109.8 . . ?
C19B C6B C7B 113.27(10) . . ?
C3B C7B S1B 112.23(9) . . ?
C3B C7B C6B 112.46(10) . . ?
C6B C7B S1B 135.31(9) . . ?
C4B C8B H8B 120.8 . . ?
C4B C8B C9B 118.45(11) . . ?
C9B C8B H8B 120.8 . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B C8B 120.83(12) . . ?
C10B C9B H9B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C9B C10B C11B 120.83(12) . . ?
C11B C10B H10B 119.6 . . ?
C5B C11B C10B 118.42(11) . . ?
C5B C11B H11B 120.8 . . ?
C10B C11B H11B 120.8 . . ?
C13B C12B C1B 121.86(10) . . ?
C17B C12B C1B 120.10(10) . . ?
C17B C12B C13B 118.03(11) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B C12B 120.63(10) . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B H14B 119.3 . . ?
C13B C14B C15B 121.44(11) . . ?
C15B C14B H14B 119.3 . . ?
C14B C15B C16B 117.70(11) . . ?
C14B C15B C18B 121.63(11) . . ?
C16B C15B C18B 120.66(11) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B C15B 121.31(11) . . ?
C17B C16B H16B 119.3 . . ?
C12B C17B H17B 119.6 . . ?
C16B C17B C12B 120.86(11) . . ?
C16B C17B H17B 119.6 . . ?
C15B C18B H18G 109.5 . . ?
C15B C18B H18H 109.5 . . ?
C15B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
F1B C19B F2B 106.70(10) . . ?
F1B C19B F3B 106.87(10) . . ?
F1B C19B C6B 112.91(10) . . ?
F2B C19B C6B 111.44(10) . . ?
F3B C19B F2B 106.87(9) . . ?
F3B C19B C6B 111.70(10) . . ?
C7C S1C C1C 91.22(6) . . ?
C2C C1C S1C 111.50(9) . . ?
C2C C1C C12C 128.27(11) . . ?
C12C C1C S1C 120.23(9) . . ?
C1C C2C H2C 124.2 . . ?
C1C C2C C3C 111.69(11) . . ?
C3C C2C H2C 124.2 . . ?
C2C C3C C4C 137.78(11) . . ?
C7C C3C C2C 113.38(11) . . ?
C7C C3C C4C 108.80(11) . . ?
C5C C4C C3C 107.83(10) . . ?
C8C C4C C3C 131.58(11) . . ?
C8C C4C C5C 120.59(11) . . ?
C4C C5C C6C 110.29(11) . . ?
C11C C5C C4C 120.83(12) . . ?
C11C C5C C6C 128.87(11) . . ?
C5C C6C H6C 110.1 . . ?
C7C C6C C5C 100.74(10) . . ?
C7C C6C H6C 110.1 . . ?
C7C C6C C19C 112.88(11) . . ?
C19C C6C C5C 112.65(10) . . ?
C19C C6C H6C 110.1 . . ?
C3C C7C S1C 112.20(10) . . ?
C3C C7C C6C 112.33(11) . . ?
C6C C7C S1C 135.41(9) . . ?
C4C C8C H8C 120.8 . . ?
C4C C8C C9C 118.45(12) . . ?
C9C C8C H8C 120.8 . . ?
C8C C9C H9C 119.6 . . ?
C10C C9C C8C 120.75(12) . . ?
C10C C9C H9C 119.6 . . ?
C9C C10C H10C 119.5 . . ?
C9C C10C C11C 120.92(12) . . ?
C11C C10C H10C 119.5 . . ?
C5C C11C C10C 118.47(12) . . ?
C5C C11C H11C 120.8 . . ?
C10C C11C H11C 120.8 . . ?
C13C C12C C1C 121.90(11) . . ?
C17C C12C C1C 119.84(11) . . ?
C17C C12C C13C 118.26(11) . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C C12C 120.40(12) . . ?
C14C C13C H13C 119.8 . . ?
C13C C14C H14C 119.2 . . ?
C13C C14C C15C 121.58(12) . . ?
C15C C14C H14C 119.2 . . ?
C14C C15C C16C 117.86(12) . . ?
C14C C15C C18C 121.31(12) . . ?
C16C C15C C18C 120.83(12) . . ?
C15C C16C H16C 119.5 . . ?
C17C C16C C15C 120.98(12) . . ?
C17C C16C H16C 119.5 . . ?
C12C C17C H17C 119.5 . . ?
C16C C17C C12C 120.92(11) . . ?
C16C C17C H17C 119.5 . . ?
C15C C18C H18J 109.5 . . ?
C15C C18C H18K 109.5 . . ?
C15C C18C H18L 109.5 . . ?
H18J C18C H18K 109.5 . . ?
H18J C18C H18L 109.5 . . ?
H18K C18C H18L 109.5 . . ?
F1C C19C F2C 106.65(11) . . ?
F1C C19C F3C 106.85(11) . . ?
F1C C19C C6C 112.86(10) . . ?
F2C C19C C6C 111.58(11) . . ?
F3C C19C F2C 106.82(10) . . ?
F3C C19C C6C 111.72(11) . . ?
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 C1 1.7437(11) . ?
S1 C7 1.7066(12) . ?
F1 C19 1.3437(14) . ?
F2 C19 1.3411(14) . ?
F3 C19 1.3426(14) . ?
C1 C2 1.3754(16) . ?
C1 C12 1.4720(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4213(16) . ?
C3 C4 1.4680(16) . ?
C3 C7 1.3649(17) . ?
C4 C5 1.4033(17) . ?
C4 C8 1.3909(17) . ?
C5 C6 1.5325(16) . ?
C5 C11 1.3823(17) . ?
C6 H6 1.0000 . ?
C6 C7 1.5055(16) . ?
C6 C19 1.5076(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3974(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3969(16) . ?
C12 C17 1.3984(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3903(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3907(17) . ?
C15 C16 1.3959(17) . ?
C15 C18 1.5081(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3857(17) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S1A C1A 1.7474(12) . ?
S1A C7A 1.7064(13) . ?
F1A C19A 1.3444(15) . ?
F2A C19A 1.3409(16) . ?
F3A C19A 1.3420(15) . ?
C1A C2A 1.3737(17) . ?
C1A C12A 1.4679(17) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.4214(17) . ?
C3A C4A 1.4657(17) . ?
C3A C7A 1.3671(17) . ?
C4A C5A 1.4037(18) . ?
C4A C8A 1.3934(17) . ?
C5A C6A 1.5322(17) . ?
C5A C11A 1.3824(18) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.5042(17) . ?
C6A C19A 1.5114(17) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3962(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.384(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.404(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3968(17) . ?
C12A C17A 1.3974(17) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3861(18) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3931(19) . ?
C15A C16A 1.3924(18) . ?
C15A C18A 1.5061(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3883(18) . ?
C17A H17A 0.9500 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
S1B C1B 1.7448(12) . ?
S1B C7B 1.7096(12) . ?
F1B C19B 1.3399(14) . ?
F2B C19B 1.3447(15) . ?
F3B C19B 1.3415(14) . ?
C1B C2B 1.3762(16) . ?
C1B C12B 1.4702(16) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.4211(16) . ?
C3B C4B 1.4689(16) . ?
C3B C7B 1.3646(16) . ?
C4B C5B 1.4044(17) . ?
C4B C8B 1.3899(17) . ?
C5B C6B 1.5331(16) . ?
C5B C11B 1.3812(17) . ?
C6B H6B 1.0000 . ?
C6B C7B 1.5080(16) . ?
C6B C19B 1.5083(17) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3967(17) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3859(19) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.4025(18) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3986(16) . ?
C12B C17B 1.3969(16) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3876(17) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3925(17) . ?
C15B C16B 1.3946(17) . ?
C15B C18B 1.5085(17) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3854(17) . ?
C17B H17B 0.9500 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
S1C C1C 1.7488(12) . ?
S1C C7C 1.7084(13) . ?
F1C C19C 1.3403(15) . ?
F2C C19C 1.3462(16) . ?
F3C C19C 1.3425(16) . ?
C1C C2C 1.3736(17) . ?
C1C C12C 1.4706(17) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.4210(17) . ?
C3C C4C 1.4693(17) . ?
C3C C7C 1.3652(17) . ?
C4C C5C 1.4050(17) . ?
C4C C8C 1.3898(17) . ?
C5C C6C 1.5318(17) . ?
C5C C11C 1.3848(18) . ?
C6C H6C 1.0000 . ?
C6C C7C 1.5062(17) . ?
C6C C19C 1.5103(17) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.3985(18) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.3889(19) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.397(2) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.3975(17) . ?
C12C C17C 1.3962(17) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.3855(19) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.3926(19) . ?
C15C C16C 1.3953(18) . ?
C15C C18C 1.5066(18) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.3864(18) . ?
C17C H17C 0.9500 . ?
C18C H18J 0.9800 . ?
C18C H18K 0.9800 . ?
C18C H18L 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 C1 C2 C3 0.45(13) . . . . ?
S1 C1 C12 C13 -24.64(15) . . . . ?
S1 C1 C12 C17 153.79(9) . . . . ?
C1 S1 C7 C3 -0.21(9) . . . . ?
C1 S1 C7 C6 178.60(12) . . . . ?
C1 C2 C3 C4 178.98(13) . . . . ?
C1 C2 C3 C7 -0.62(15) . . . . ?
C1 C12 C13 C14 177.55(10) . . . . ?
C1 C12 C17 C16 -178.08(11) . . . . ?
C2 C1 C12 C13 157.15(12) . . . . ?
C2 C1 C12 C17 -24.41(18) . . . . ?
C2 C3 C4 C5 179.31(13) . . . . ?
C2 C3 C4 C8 -1.3(2) . . . . ?
C2 C3 C7 S1 0.51(13) . . . . ?
C2 C3 C7 C6 -178.58(9) . . . . ?
C3 C4 C5 C6 0.07(13) . . . . ?
C3 C4 C5 C11 -179.25(10) . . . . ?
C3 C4 C8 C9 -179.75(12) . . . . ?
C4 C3 C7 S1 -179.21(8) . . . . ?
C4 C3 C7 C6 1.70(13) . . . . ?
C4 C5 C6 C7 0.84(12) . . . . ?
C4 C5 C6 C19 121.26(11) . . . . ?
C4 C5 C11 C10 -0.93(18) . . . . ?
C4 C8 C9 C10 -0.74(18) . . . . ?
C5 C4 C8 C9 -0.45(17) . . . . ?
C5 C6 C7 S1 179.64(10) . . . . ?
C5 C6 C7 C3 -1.56(12) . . . . ?
C5 C6 C19 F1 -54.46(14) . . . . ?
C5 C6 C19 F2 65.73(13) . . . . ?
C5 C6 C19 F3 -174.35(10) . . . . ?
C6 C5 C11 C10 179.89(11) . . . . ?
C7 S1 C1 C2 -0.15(9) . . . . ?
C7 S1 C1 C12 -178.64(9) . . . . ?
C7 C3 C4 C5 -1.08(13) . . . . ?
C7 C3 C4 C8 178.29(12) . . . . ?
C7 C6 C19 F1 58.79(14) . . . . ?
C7 C6 C19 F2 178.99(9) . . . . ?
C7 C6 C19 F3 -61.10(13) . . . . ?
C8 C4 C5 C6 -179.38(10) . . . . ?
C8 C4 C5 C11 1.30(18) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C5 -0.27(19) . . . . ?
C11 C5 C6 C7 -179.91(12) . . . . ?
C11 C5 C6 C19 -59.48(16) . . . . ?
C12 C1 C2 C3 178.78(11) . . . . ?
C12 C13 C14 C15 0.08(17) . . . . ?
C13 C12 C17 C16 0.41(17) . . . . ?
C13 C14 C15 C16 1.23(17) . . . . ?
C13 C14 C15 C18 -178.06(11) . . . . ?
C14 C15 C16 C17 -1.74(17) . . . . ?
C15 C16 C17 C12 0.94(18) . . . . ?
C17 C12 C13 C14 -0.91(17) . . . . ?
C18 C15 C16 C17 177.56(11) . . . . ?
C19 C6 C7 S1 58.89(15) . . . . ?
C19 C6 C7 C3 -122.30(11) . . . . ?
S1A C1A C2A C3A 0.40(13) . . . . ?
S1A C1A C12A C13A -24.88(15) . . . . ?
S1A C1A C12A C17A 154.93(9) . . . . ?
C1A S1A C7A C3A 0.09(9) . . . . ?
C1A S1A C7A C6A -178.32(12) . . . . ?
C1A C2A C3A C4A 176.99(13) . . . . ?
C1A C2A C3A C7A -0.34(15) . . . . ?
C1A C12A C13A C14A -179.61(11) . . . . ?
C1A C12A C17A C16A 179.29(11) . . . . ?
C2A C1A C12A C13A 155.49(12) . . . . ?
C2A C1A C12A C17A -24.70(18) . . . . ?
C2A C3A C4A C5A -177.29(13) . . . . ?
C2A C3A C4A C8A 2.2(2) . . . . ?
C2A C3A C7A S1A 0.12(13) . . . . ?
C2A C3A C7A C6A 178.91(10) . . . . ?
C3A C4A C5A C6A -0.95(13) . . . . ?
C3A C4A C5A C11A 178.07(11) . . . . ?
C3A C4A C8A C9A -178.87(12) . . . . ?
C4A C3A C7A S1A -178.00(8) . . . . ?
C4A C3A C7A C6A 0.80(14) . . . . ?
C4A C5A C6A C7A 1.33(12) . . . . ?
C4A C5A C6A C19A -118.09(12) . . . . ?
C4A C5A C11A C10A 0.89(18) . . . . ?
C4A C8A C9A C10A 0.91(19) . . . . ?
C5A C4A C8A C9A 0.61(18) . . . . ?
C5A C6A C7A S1A 177.13(10) . . . . ?
C5A C6A C7A C3A -1.28(13) . . . . ?
C5A C6A C19A F1A 56.13(15) . . . . ?
C5A C6A C19A F2A -64.02(14) . . . . ?
C5A C6A C19A F3A 175.78(10) . . . . ?
C6A C5A C11A C10A 179.71(12) . . . . ?
C7A S1A C1A C2A -0.29(9) . . . . ?
C7A S1A C1A C12A -179.97(9) . . . . ?
C7A C3A C4A C5A 0.12(13) . . . . ?
C7A C3A C4A C8A 179.65(12) . . . . ?
C7A C6A C19A F1A -56.55(14) . . . . ?
C7A C6A C19A F2A -176.71(10) . . . . ?
C7A C6A C19A F3A 63.10(13) . . . . ?
C8A C4A C5A C6A 179.45(11) . . . . ?
C8A C4A C5A C11A -1.53(18) . . . . ?
C8A C9A C10A C11A -1.6(2) . . . . ?
C9A C10A C11A C5A 0.63(19) . . . . ?
C11A C5A C6A C7A -177.60(12) . . . . ?
C11A C5A C6A C19A 62.98(17) . . . . ?
C12A C1A C2A C3A -179.95(11) . . . . ?
C12A C13A C14A C15A 0.11(19) . . . . ?
C13A C12A C17A C16A -0.90(17) . . . . ?
C13A C14A C15A C16A -0.49(18) . . . . ?
C13A C14A C15A C18A -179.87(12) . . . . ?
C14A C15A C16A C17A 0.18(18) . . . . ?
C15A C16A C17A C12A 0.53(18) . . . . ?
C17A C12A C13A C14A 0.58(17) . . . . ?
C18A C15A C16A C17A 179.56(11) . . . . ?
C19A C6A C7A S1A -62.98(15) . . . . ?
C19A C6A C7A C3A 118.61(12) . . . . ?
S1B C1B C2B C3B -0.38(13) . . . . ?
S1B C1B C12B C13B 24.40(15) . . . . ?
S1B C1B C12B C17B -154.43(9) . . . . ?
C1B S1B C7B C3B -0.02(10) . . . . ?
C1B S1B C7B C6B -179.70(12) . . . . ?
C1B C2B C3B C4B -177.78(13) . . . . ?
C1B C2B C3B C7B 0.38(15) . . . . ?
C1B C12B C13B C14B -177.70(11) . . . . ?
C1B C12B C17B C16B 177.62(11) . . . . ?
C2B C1B C12B C13B -156.54(12) . . . . ?
C2B C1B C12B C17B 24.64(18) . . . . ?
C2B C3B C4B C5B 178.49(13) . . . . ?
C2B C3B C4B C8B -0.3(2) . . . . ?
C2B C3B C7B S1B -0.20(13) . . . . ?
C2B C3B C7B C6B 179.56(10) . . . . ?
C3B C4B C5B C6B 1.24(13) . . . . ?
C3B C4B C5B C11B -178.94(11) . . . . ?
C3B C4B C8B C9B 178.24(12) . . . . ?
C4B C3B C7B S1B 178.50(8) . . . . ?
C4B C3B C7B C6B -1.74(14) . . . . ?
C4B C5B C6B C7B -2.10(12) . . . . ?
C4B C5B C6B C19B -123.25(11) . . . . ?
C4B C5B C11B C10B 0.49(18) . . . . ?
C4B C8B C9B C10B 0.37(18) . . . . ?
C5B C4B C8B C9B -0.43(18) . . . . ?
C5B C6B C7B S1B -177.99(10) . . . . ?
C5B C6B C7B C3B 2.33(13) . . . . ?
C5B C6B C19B F1B 52.91(14) . . . . ?
C5B C6B C19B F2B -67.15(13) . . . . ?
C5B C6B C19B F3B 173.39(10) . . . . ?
C6B C5B C11B C10B -179.74(11) . . . . ?
C7B S1B C1B C2B 0.23(9) . . . . ?
C7B S1B C1B C12B 179.44(10) . . . . ?
C7B C3B C4B C5B 0.28(13) . . . . ?
C7B C3B C4B C8B -178.51(12) . . . . ?
C7B C6B C19B F1B -60.78(14) . . . . ?
C7B C6B C19B F2B 179.15(10) . . . . ?
C7B C6B C19B F3B 59.70(13) . . . . ?
C8B C4B C5B C6B -179.81(11) . . . . ?
C8B C4B C5B C11B 0.01(18) . . . . ?
C8B C9B C10B C11B 0.13(19) . . . . ?
C9B C10B C11B C5B -0.56(18) . . . . ?
C11B C5B C6B C7B 178.11(12) . . . . ?
C11B C5B C6B C19B 56.96(17) . . . . ?
C12B C1B C2B C3B -179.51(11) . . . . ?
C12B C13B C14B C15B 0.36(17) . . . . ?
C13B C12B C17B C16B -1.25(17) . . . . ?
C13B C14B C15B C16B -1.75(17) . . . . ?
C13B C14B C15B C18B 176.72(11) . . . . ?
C14B C15B C16B C17B 1.65(18) . . . . ?
C15B C16B C17B C12B -0.17(18) . . . . ?
C17B C12B C13B C14B 1.15(17) . . . . ?
C18B C15B C16B C17B -176.84(11) . . . . ?
C19B C6B C7B S1B -56.91(16) . . . . ?
C19B C6B C7B C3B 123.41(11) . . . . ?
S1C C1C C2C C3C -0.64(13) . . . . ?
S1C C1C C12C C13C 25.81(15) . . . . ?
S1C C1C C12C C17C -154.54(9) . . . . ?
C1C S1C C7C C3C 0.10(10) . . . . ?
C1C S1C C7C C6C 177.26(13) . . . . ?
C1C C2C C3C C4C -176.78(13) . . . . ?
C1C C2C C3C C7C 0.73(15) . . . . ?
C1C C12C C13C C14C 179.71(11) . . . . ?
C1C C12C C17C C16C -179.51(11) . . . . ?
C2C C1C C12C C13C -154.48(12) . . . . ?
C2C C1C C12C C17C 25.17(18) . . . . ?
C2C C3C C4C C5C 177.84(13) . . . . ?
C2C C3C C4C C8C -1.6(2) . . . . ?
C2C C3C C7C S1C -0.49(13) . . . . ?
C2C C3C C7C C6C -178.33(10) . . . . ?
C3C C4C C5C C6C -0.30(13) . . . . ?
C3C C4C C5C C11C -179.68(11) . . . . ?
C3C C4C C8C C9C 179.67(12) . . . . ?
C4C C3C C7C S1C 177.75(8) . . . . ?
C4C C3C C7C C6C -0.10(14) . . . . ?
C4C C5C C6C C7C 0.23(12) . . . . ?
C4C C5C C6C C19C 120.76(11) . . . . ?
C4C C5C C11C C10C -0.03(18) . . . . ?
C4C C8C C9C C10C -0.22(18) . . . . ?
C5C C4C C8C C9C 0.28(17) . . . . ?
C5C C6C C7C S1C -177.23(10) . . . . ?
C5C C6C C7C C3C -0.08(13) . . . . ?
C5C C6C C19C F1C -55.03(15) . . . . ?
C5C C6C C19C F2C 65.04(13) . . . . ?
C5C C6C C19C F3C -175.46(10) . . . . ?
C6C C5C C11C C10C -179.28(12) . . . . ?
C7C S1C C1C C2C 0.32(9) . . . . ?
C7C S1C C1C C12C -179.93(9) . . . . ?
C7C C3C C4C C5C 0.25(13) . . . . ?
C7C C3C C4C C8C -179.20(12) . . . . ?
C7C C6C C19C F1C 58.26(15) . . . . ?
C7C C6C C19C F2C 178.33(10) . . . . ?
C7C C6C C19C F3C -62.18(14) . . . . ?
C8C C4C C5C C6C 179.22(11) . . . . ?
C8C C4C C5C C11C -0.16(18) . . . . ?
C8C C9C C10C C11C 0.04(19) . . . . ?
C9C C10C C11C C5C 0.09(19) . . . . ?
C11C C5C C6C C7C 179.55(12) . . . . ?
C11C C5C C6C C19C -59.92(17) . . . . ?
C12C C1C C2C C3C 179.64(11) . . . . ?
C12C C13C C14C C15C -0.20(19) . . . . ?
C13C C12C C17C C16C 0.15(17) . . . . ?
C13C C14C C15C C16C 0.15(18) . . . . ?
C13C C14C C15C C18C 179.36(12) . . . . ?
C14C C15C C16C C17C 0.06(18) . . . . ?
C15C C16C C17C C12C -0.21(18) . . . . ?
C17C C12C C13C C14C 0.05(18) . . . . ?
C18C C15C C16C C17C -179.16(11) . . . . ?
C19C C6C C7C S1C 62.40(16) . . . . ?
C19C C6C C7C C3C -120.44(12) . . . . ?
