#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:00:53 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126494.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_7126494
loop_
_publ_author_name
'Cheng, Ruixiang'
'Xiong, Wenfang'
'Qi, Chaorong'
'Wang, Lu'
'Ren, Yanwei'
'Jiang, Huanfeng'
_publ_section_title
;
 Macrocyclization of 3-triflyloxybenzynes with tetrahydrofuran via an
 anionic thia-Fries rearrangement.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6495
_journal_page_last               6498
_journal_paper_doi               10.1039/d0cc00135j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C19 H23.27 F3 O6 S'
_chemical_formula_sum            'C19 H24.04 F3 O6 S'
_chemical_formula_weight         437.48
_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     direct
_audit_creation_date             2018-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.471(5)
_cell_angle_beta                 104.322(6)
_cell_angle_gamma                108.484(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3575(6)
_cell_length_b                   10.2713(6)
_cell_length_c                   11.5278(7)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.1110
_cell_measurement_theta_min      2.5890
_cell_volume                     1003.31(12)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  21.00   1.00    5.00    --  -11.59 -77.00-150.00  109
  2  ω    -60.00  40.00   1.00    5.00    --   11.74 -57.00 -30.00  100
  3  ω    -16.00  85.00   1.00    5.00    --   11.74  57.00 120.00  101
  4  ω     34.00  99.00   1.00    5.00    --   11.74-178.00 -30.00   65
  5  ω    -13.00  28.00   1.00    5.00    --   11.74  37.00  30.00   41
  6  ω    -20.00  53.00   1.00    5.00    --   11.74 -99.00 150.00   73
;
_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      -0.0765336000
_diffrn_orient_matrix_UB_12      -0.0187115000
_diffrn_orient_matrix_UB_13      0.0074777000
_diffrn_orient_matrix_UB_21      0.0256426000
_diffrn_orient_matrix_UB_22      -0.0268836000
_diffrn_orient_matrix_UB_23      0.0530161000
_diffrn_orient_matrix_UB_31      0.0212010000
_diffrn_orient_matrix_UB_32      0.0662341000
_diffrn_orient_matrix_UB_33      0.0358648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68769
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1776P)²+7.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2932
_reflns_number_total             3536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00135j2.cif
_cod_data_source_block           crx-440
_cod_depositor_comments          'Adding full bibliography for 7126494.cif.'
_cod_database_code               7126494
_shelx_shelxl_version_number     2017/1
_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   0.974
_shelx_estimated_absorpt_t_min   0.970
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C14, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C14 \\sim O5: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S1 \\sim C19: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O5 \\sim C15: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C19) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H12A)=Sof(H12B)=Sof(H14A)=Sof(C00V)=1-FVAR(1)
 Sof(H14)=Sof(C13)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C7(H7A,H7B), C16(H16A,H16B), C15(H15A,H15B),
 C8(H8A,H8B), C10(H10A,H10B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3), C14(H14), C14(H14A), C13(H13), C00V(H00V)
;
_olex2_date_sample_data_collection 2018-02-26
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.608
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 0.47341(13) 0.23778(12) 0.25148(10) 0.0260(3) Uani 1 1 d . U . . .
F3 F 0.4469(4) 0.1163(3) 0.0366(3) 0.0410(8) Uani 1 1 d . . . . .
F1 F 0.5136(4) 0.0075(3) 0.1851(3) 0.0432(8) Uani 1 1 d . . . . .
O6 O 0.3088(3) -0.0085(3) 0.3479(3) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.2269(3) 0.2831(3) 0.0608(3) 0.0244(8) Uani 1 1 d . . . . .
O2 O 0.5144(4) 0.3718(3) 0.2164(3) 0.0261(8) Uani 1 1 d . . . . .
O1 O 0.5541(4) 0.2337(4) 0.3723(3) 0.0313(8) Uani 1 1 d . . . . .
F2 F 0.6828(4) 0.1926(4) 0.1579(4) 0.0529(9) Uani 1 1 d . . . . .
O4 O 0.1613(4) 0.5892(4) 0.1820(4) 0.0407(10) Uani 1 1 d . . . . .
O5 O 0.1509(5) 0.2677(4) 0.5952(3) 0.0457(8) Uani 1 1 d . U . . .
C2 C 0.0422(5) -0.0259(4) 0.2492(4) 0.0212(10) Uani 1 1 d . . . . .
H2 H 0.000566 -0.096710 0.289953 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0010(5) 0.1256(5) 0.1040(4) 0.0217(10) Uani 1 1 d . . . . .
H4 H -0.068743 0.155333 0.049684 0.026 Uiso 1 1 calc R . . . .
C3 C -0.0552(5) 0.0208(5) 0.1670(4) 0.0245(11) Uani 1 1 d . . . . .
H3 H -0.163391 -0.019451 0.153101 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1631(5) 0.1866(5) 0.1222(4) 0.0218(10) Uani 1 1 d . . . . .
C1 C 0.2048(5) 0.0343(5) 0.2710(4) 0.0220(10) Uani 1 1 d . . . . .
C17 C 0.2211(5) 0.0117(5) 0.5305(4) 0.0229(10) Uani 1 1 d . . . . .
H17A H 0.208305 -0.033669 0.599798 0.027 Uiso 1 1 calc R . . . .
H17B H 0.121290 0.020450 0.490226 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2619(5) -0.0790(5) 0.4434(4) 0.0282(11) Uani 1 1 d . . . . .
H18A H 0.346859 -0.106510 0.488194 0.034 Uiso 1 1 calc R . . . .
H18B H 0.171242 -0.162904 0.407344 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2663(5) 0.1457(5) 0.2112(4) 0.0256(11) Uani 1 1 d . . . . .
C7 C 0.1283(5) 0.3492(5) -0.0119(4) 0.0275(11) Uani 1 1 d . . . . .
H7A H 0.065127 0.376507 0.033715 0.033 Uiso 1 1 calc R . . . .
H7B H 0.058589 0.285673 -0.085446 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3444(6) 0.1562(7) 0.5753(5) 0.0427(16) Uani 1 1 d . . . . .
H16A H 0.365741 0.197238 0.505647 0.051 Uiso 1 1 calc R . . . .
H16B H 0.441153 0.147632 0.623045 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2975(8) 0.2541(6) 0.6520(5) 0.0450(10) Uani 1 1 d . U . . .
H15A H 0.292475 0.220455 0.727735 0.054 Uiso 1 1 calc R . . . .
H15B H 0.378907 0.345459 0.671622 0.054 Uiso 1 1 calc R . . . .
C19 C 0.5279(6) 0.1293(5) 0.1515(4) 0.0290(6) Uani 1 1 d . U . A 1
C8 C 0.2388(6) 0.4756(6) -0.0425(5) 0.0477(14) Uani 1 1 d . . . . .
H8A H 0.176613 0.519605 -0.094631 0.057 Uiso 1 1 calc R . . . .
H8B H 0.299745 0.444943 -0.088329 0.057 Uiso 1 1 calc R . . . .
C10 C 0.2762(7) 0.6665(6) 0.1284(7) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.358718 0.737861 0.191346 0.071 Uiso 1 1 calc R . . . .
H10B H 0.227058 0.713449 0.069568 0.071 Uiso 1 1 calc R . . . .
C9 C 0.3512(6) 0.5832(6) 0.0658(7) 0.0567(18) Uani 1 1 d . . . . .
H9A H 0.400869 0.536415 0.124472 0.068 Uiso 1 1 calc R . . . .
H9B H 0.433217 0.647062 0.039318 0.068 Uiso 1 1 calc R . . . .
C11 C 0.2246(9) 0.5510(6) 0.2940(6) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.284800 0.633703 0.354983 0.076 Uiso 1 1 calc R . . . .
H11B H 0.294201 0.501008 0.283865 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0925(13) 0.4611(6) 0.3331(6) 0.084(3) Uani 1 1 d . . . . .
H12A H 0.031372 0.375838 0.275231 0.101 Uiso 0.539(11) 1 calc R . P B 2
H12B H 0.023784 0.509573 0.348857 0.101 Uiso 0.539(11) 1 calc R . P B 2
C14 C 0.1359(11) 0.3148(7) 0.4819(6) 0.0675(17) Uani 1 1 d . U . . .
H14 H 0.164912 0.273587 0.421054 0.081 Uiso 0.461(11) 1 calc R . P B 1
H14A H 0.069279 0.247869 0.414884 0.081 Uiso 0.539(11) 1 calc R . P B 2
C13 C 0.0823(12) 0.4143(10) 0.4633(9) 0.024(2) Uani 0.461(11) 1 d . . P B 1
H13 H 0.042800 0.454433 0.517264 0.029 Uiso 0.08(11) 1 calc R . . B 1
C00V C 0.1990(10) 0.4331(10) 0.4583(8) 0.027(2) Uani 0.539(11) 1 d . . P B 2
H00V H 0.294692 0.497285 0.506145 0.033 Uiso 0.11(12) 1 calc R . . B 2
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 C6 113.7(2) . . ?
O2 S1 C19 106.0(2) . . ?
O1 S1 O2 115.2(2) . . ?
O1 S1 C6 113.6(2) . . ?
O1 S1 C19 106.8(2) . . ?
C6 S1 C19 99.8(2) . . ?
C1 O6 C18 119.0(3) . . ?
C5 O3 C7 119.0(3) . . ?
C11 O4 C10 114.5(5) . . ?
C14 O5 C15 116.6(6) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
O3 C5 C4 123.6(4) . . ?
O3 C5 C6 117.6(4) . . ?
C4 C5 C6 118.7(4) . . ?
O6 C1 C2 122.8(4) . . ?
O6 C1 C6 117.6(4) . . ?
C2 C1 C6 119.6(4) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C18 C17 C16 113.3(4) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
O6 C18 C17 112.3(4) . . ?
O6 C18 H18A 109.1 . . ?
O6 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C5 C6 S1 119.9(3) . . ?
C5 C6 C1 120.0(4) . . ?
C1 C6 S1 120.1(3) . . ?
O3 C7 H7A 110.5 . . ?
O3 C7 H7B 110.5 . . ?
O3 C7 C8 106.4(4) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C17 C16 C15 114.1(5) . . ?
H16A C16 H16B 107.6 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
O5 C15 C16 114.3(4) . . ?
O5 C15 H15A 108.7 . . ?
O5 C15 H15B 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
F3 C19 S1 111.1(4) . . ?
F3 C19 F2 106.3(4) . . ?
F1 C19 S1 111.4(4) . . ?
F1 C19 F3 111.8(4) . . ?
F1 C19 F2 107.0(4) . . ?
F2 C19 S1 109.0(3) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 115.0(5) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
O4 C10 H10A 108.3 . . ?
O4 C10 H10B 108.3 . . ?
O4 C10 C9 115.8(4) . . ?
H10A C10 H10B 107.4 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 C8 114.7(5) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O4 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
O4 C11 C12 108.4(6) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 H12A 112.3 . . ?
C11 C12 H12B 112.3 . . ?
C11 C12 C13 132.0(7) . . ?
C11 C12 C00V 97.2(7) . . ?
H12A C12 H12B 109.9 . . ?
C00V C12 H12A 112.3 . . ?
C00V C12 H12B 112.3 . . ?
O5 C14 H14 120.0 . . ?
O5 C14 H14A 115.1 . . ?
C13 C14 O5 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C00V C14 O5 129.8(7) . . ?
C00V C14 H14A 115.1 . . ?
C12 C13 H13 124.4 . . ?
C14 C13 C12 111.3(9) . . ?
C14 C13 H13 124.4 . . ?
C12 C00V H00V 124.0 . . ?
C14 C00V C12 111.9(7) . . ?
C14 C00V H00V 124.0 . . ?
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 1.426(3) . ?
S1 O1 1.421(3) . ?
S1 C6 1.786(4) . ?
S1 C19 1.811(6) . ?
F3 C19 1.326(6) . ?
F1 C19 1.314(6) . ?
O6 C1 1.353(5) . ?
O6 C18 1.446(6) . ?
O3 C5 1.335(6) . ?
O3 C7 1.455(6) . ?
F2 C19 1.368(6) . ?
O4 C10 1.426(8) . ?
O4 C11 1.421(7) . ?
O5 C15 1.422(8) . ?
O5 C14 1.418(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C2 C1 1.397(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(7) . ?
C4 C5 1.399(6) . ?
C3 H3 0.9300 . ?
C5 C6 1.412(6) . ?
C1 C6 1.421(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(7) . ?
C17 C16 1.516(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.523(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.510(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.484(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.627(12) . ?
C12 C00V 1.642(12) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C13 1.284(13) . ?
C14 C00V 1.255(12) . ?
C13 H13 0.9300 . ?
C00V H00V 0.9300 . ?
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
O6 C1 C6 S1 -7.3(6) . . . . ?
O6 C1 C6 C5 174.5(4) . . . . ?
O3 C5 C6 S1 7.8(6) . . . . ?
O3 C5 C6 C1 -174.0(4) . . . . ?
O3 C7 C8 C9 -61.2(6) . . . . ?
O2 S1 C6 C5 18.0(5) . . . . ?
O2 S1 C6 C1 -160.1(4) . . . . ?
O2 S1 C19 F3 -62.5(4) . . . . ?
O2 S1 C19 F1 172.1(3) . . . . ?
O2 S1 C19 F2 54.3(4) . . . . ?
O1 S1 C6 C5 152.4(4) . . . . ?
O1 S1 C6 C1 -25.8(5) . . . . ?
O1 S1 C19 F3 174.3(3) . . . . ?
O1 S1 C19 F1 48.8(4) . . . . ?
O1 S1 C19 F2 -68.9(4) . . . . ?
O4 C10 C9 C8 63.3(7) . . . . ?
O4 C11 C12 C13 -163.7(8) . . . . ?
O4 C11 C12 C00V 179.1(5) . . . . ?
O5 C14 C13 C12 174.2(7) . . . . ?
O5 C14 C00V C12 -153.5(9) . . . . ?
C2 C1 C6 S1 172.4(4) . . . . ?
C2 C1 C6 C5 -5.8(7) . . . . ?
C4 C5 C6 S1 -171.5(4) . . . . ?
C4 C5 C6 C1 6.7(7) . . . . ?
C3 C2 C1 O6 -178.0(4) . . . . ?
C3 C2 C1 C6 2.3(7) . . . . ?
C3 C4 C5 O3 176.5(4) . . . . ?
C3 C4 C5 C6 -4.2(7) . . . . ?
C5 O3 C7 C8 165.7(4) . . . . ?
C5 C4 C3 C2 0.8(7) . . . . ?
C1 O6 C18 C17 -61.3(5) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C17 C16 C15 O5 -54.2(7) . . . . ?
C18 O6 C1 C2 -23.6(6) . . . . ?
C18 O6 C1 C6 156.1(4) . . . . ?
C18 C17 C16 C15 173.7(4) . . . . ?
C6 S1 C19 F3 55.8(4) . . . . ?
C6 S1 C19 F1 -69.6(4) . . . . ?
C6 S1 C19 F2 172.6(3) . . . . ?
C7 O3 C5 C4 12.4(7) . . . . ?
C7 O3 C5 C6 -166.9(4) . . . . ?
C7 C8 C9 C10 -72.7(7) . . . . ?
C16 C17 C18 O6 -48.9(5) . . . . ?
C15 O5 C14 C13 -131.1(8) . . . . ?
C15 O5 C14 C00V -70.8(12) . . . . ?
C19 S1 C6 C5 -94.4(4) . . . . ?
C19 S1 C6 C1 87.5(4) . . . . ?
C10 O4 C11 C12 -175.0(5) . . . . ?
C11 O4 C10 C9 76.8(6) . . . . ?
C11 C12 C13 C14 -79.7(11) . . . . ?
C11 C12 C00V C14 -147.7(8) . . . . ?
C14 O5 C15 C16 -57.8(6) . . . . ?
