data_tx931a
_audit_creation_date               2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H12 F2 O4 S4'
_chemical_formula_sum              'C20 H12 F2 O4 S4'
_chemical_formula_weight           482.54
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHSFO
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
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'

_cell_length_a                     18.9984(3)
_cell_length_b                     3.80922(6)
_cell_length_c                     26.9065(4)
_cell_angle_alpha                  90
_cell_angle_beta                   97.5378(16)
_cell_angle_gamma                  90
_cell_volume                       1930.37(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9296
_cell_measurement_temperature      170.00(13)
_cell_measurement_theta_max        73.8070
_cell_measurement_theta_min        3.2900
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.952
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.80992
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      1.660
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               984
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0310
_diffrn_reflns_av_unetI/netI       0.0133
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         4
_diffrn_reflns_limit_k_min         -4
_diffrn_reflns_limit_l_max         33
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              17024
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.977
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.554
_diffrn_reflns_theta_min           3.314
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        170.00(13)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00 120.00   0.50    0.60    --   46.95  38.00 -90.00  170
  2  ω     91.00 169.00   0.50    1.00    --  103.25  30.00-180.00  156
  3  ω     81.00 169.00   0.50    1.00    --  103.25  77.00 -30.00  176
  4  ω     81.00 169.00   0.50    1.00    --  103.25  77.00-150.00  176
  5  ω     81.00 169.00   0.50    1.00    --  103.25  77.00 -60.00  176
  6  ω     55.00 119.00   0.50    0.60    --   46.95 157.00-129.00  128
  7  ω     32.00 118.00   0.50    0.60    --   46.95  57.00   0.00  172
  8  ω     28.00 116.00   0.50    1.00    --  103.25 -30.00 -90.00  176
  9  ω     33.00 115.00   0.50    0.60    --   46.95-157.00-165.00  164
 10  ω     33.00 139.00   0.50    1.00    --  103.25-157.00-165.00  212
 11  ω     31.00 109.00   0.50    1.00    --  103.25 -94.00-180.00  156
 12  ω     31.00 109.00   0.50    1.00    --  103.25 -94.00-120.00  156
 13  ω     31.00 109.00   0.50    1.00    --  103.25 -94.00-150.00  156
 14  ω     12.00  91.00   0.50    0.60    --   46.95-119.00 -10.00  158
 15  ω     32.00 118.00   0.50    0.60    --   46.95  57.00  90.00  172
 16  ω     24.00 119.00   0.50    0.60    --   46.95  77.00 150.00  190
 17  ω     24.00 119.00   0.50    0.60    --   46.95  77.00   0.00  190
 18  ω     24.00 119.00   0.50    0.60    --   46.95  77.00  90.00  190
 19  ω     24.00 119.00   0.50    0.60    --   46.95  77.00 -90.00  190
 20  ω   -112.00 -27.00   0.50    1.00    --  -99.00  45.00 -60.00  170
 21  ω   -118.00 -32.00   0.50    0.60    --  -46.95 -57.00-180.00  172
 22  ω   -119.00 -49.00   0.50    0.60    --  -46.95-157.00-165.00  140
 23  ω   -112.00 -24.00   0.50    1.00    --  -99.00  30.00 120.00  176
 24  ω   -115.00 -26.00   0.50    1.00    --  -99.00  61.00  90.00  178
 25  ω   -113.00 -24.00   0.50    1.00    --  -99.00  15.00  30.00  178
 26  ω   -119.00 -71.00   0.50    0.60    --  -46.95-125.00 120.00   96
 27  ω   -119.00 -71.00   0.50    0.60    --  -46.95-125.00 -30.00   96
 28  ω   -168.00 -85.00   0.50    1.00    --  -99.00 -15.00-120.00  166
 29  ω   -168.00 -75.00   0.50    1.00    --  -99.00-119.00 -10.00  186
 30  ω   -168.00 -86.00   0.50    1.00    --  -99.00 -45.00  90.00  164
 31  ω   -168.00 -86.00   0.50    1.00    --  -99.00 -30.00  30.00  164
 32  ω   -138.00 -27.00   0.50    1.00    --  -99.00 157.00-129.00  222
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0046127000
_diffrn_orient_matrix_UB_12        0.3391603000
_diffrn_orient_matrix_UB_13        0.0305983000
_diffrn_orient_matrix_UB_21        -0.0123026000
_diffrn_orient_matrix_UB_22        0.2140854000
_diffrn_orient_matrix_UB_23        -0.0489448000
_diffrn_orient_matrix_UB_31        -0.0807326000
_diffrn_orient_matrix_UB_32        -0.0520363000
_diffrn_orient_matrix_UB_33        -0.0019741000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1881
_reflns_number_total               1954
_reflns_odcompleteness_completeness  99.95
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       68.13
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max           0.227
_refine_diff_density_min           -0.298
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.087
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       244
_refine_ls_number_reflns           1954
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0348
_refine_ls_R_factor_gt             0.0339
_refine_ls_restrained_S_all        1.085
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0552P)²+2.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0968
_refine_ls_wR_factor_ref           0.0976
_refine_special_details            ?
_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. Restrained distances
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
3. Restrained planarity
 C4A, C3A, C2A, C1A, S2A, F1A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C8) = Uanis(C8A)
Uanis(C10) = Uanis(C10A)
Uanis(F1) = Uanis(F1A)
5. Others
 Sof(S1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(F1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C8A)=
 Sof(H8A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F1)=Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C7A(H7A), C8(H8), C3A(H3A), C8A(H8A)
6.b Idealised Me refined as rotating group:
 C10A(H10D,H10E,H10F), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.50794(15) -0.0494(6) 0.57469(11) 0.0283(3) Uani 0.7497(18) 1 d . . P A 1
 S1A S 0.5062(5) 1.0416(18) 0.5767(4) 0.0437(19) Uani 0.2503(18) 1 d . . P A 2
 S2 S 0.64368(3) 0.28964(14) 0.52466(2) 0.02280(18) Uani 0.7497(18) 1 d . . P A 1
 S2A S 0.64371(9) 0.7101(6) 0.52468(7) 0.0375(7) Uani 0.2503(18) 1 d . . P A 2
 F1 F 0.83078(17) -0.0525(5) 0.57436(12) 0.0317(5) Uani 0.7497(18) 1 d . . P A 1
 O1 O 0.68772(16) 0.4207(6) 0.69002(12) 0.0332(6) Uani 0.7497(18) 1 d . . P A 1
 O1A O 0.6849(6) 0.575(2) 0.6907(4) 0.051(3) Uani 0.2503(18) 1 d . . P A 2
 O2 O 0.60673(9) 0.3178(5) 0.74205(6) 0.0329(4) Uani 0.7497(18) 1 d . . P A 1
 O2A O 0.6061(3) 0.669(2) 0.7427(2) 0.0502(17) Uani 0.2503(18) 1 d . . P A 2
 C1 C 0.73268(11) 0.2054(5) 0.52136(8) 0.0220(4) Uani 0.7497(18) 1 d D . P A 1
 C1A C 0.7328(4) 0.794(2) 0.5218(3) 0.0387(19) Uani 0.2503(18) 1 d D . P A 2
 C2 C 0.7614(2) 0.0555(6) 0.56548(14) 0.0245(6) Uani 0.7497(18) 1 d D . P A 1
 C3 C 0.7155(3) -0.005(2) 0.6011(3) 0.0281(5) Uani 0.7497(18) 1 d D . P A 1
 H3 H 0.728389 -0.114679 0.631843 0.034 Uiso 0.7497(18) 1 calc R . P A 1
 C4 C 0.64849(12) 0.1197(7) 0.58457(8) 0.0229(4) Uani 0.7497(18) 1 d D . P A 1
 C4A C 0.6490(4) 0.888(3) 0.5846(3) 0.0398(19) Uani 0.2503(18) 1 d D . P A 2
 C5 C 0.58510(14) 0.0978(7) 0.60902(9) 0.0234(5) Uani 0.7497(18) 1 d . . P A 1
 C5A C 0.5851(4) 0.910(3) 0.6101(3) 0.038(2) Uani 0.2503(18) 1 d . . P A 2
 C6 C 0.57483(11) 0.1629(6) 0.65842(8) 0.0227(4) Uani 0.7497(18) 1 d . . P A 1
 C6A C 0.5743(4) 0.832(2) 0.6589(3) 0.0398(19) Uani 0.2503(18) 1 d . . P A 2
 C7 C 0.50381(17) 0.0932(8) 0.66719(12) 0.0293(6) Uani 0.7497(18) 1 d . . P A 1
 H7 H 0.487764 0.128365 0.698014 0.035 Uiso 0.7497(18) 1 calc R . P A 1
 C7A C 0.5041(5) 0.912(4) 0.6675(4) 0.042(2) Uani 0.2503(18) 1 d . . P A 2
 H7A H 0.487146 0.873837 0.697938 0.051 Uiso 0.2503(18) 1 calc R . P A 2
 C8 C 0.4609(4) -0.0324(11) 0.6252(3) 0.0295(9) Uani 0.7497(18) 1 d . . P A 1
 H8 H 0.413584 -0.097723 0.624401 0.035 Uiso 0.7497(18) 1 calc R . P A 1
 C9 C 0.62941(11) 0.3112(6) 0.69667(8) 0.0233(4) Uani 0.7497(18) 1 d . . P A 1
 C9A C 0.6293(4) 0.680(2) 0.6970(3) 0.0394(19) Uani 0.2503(18) 1 d . . P A 2
 F1A F 0.8290(6) 1.053(2) 0.5719(4) 0.0317(5) Uani 0.2503(18) 1 d . . P A 2
 C2A C 0.7599(8) 0.950(3) 0.5660(5) 0.0245(6) Uani 0.2503(18) 1 d D . P A 2
 C3A C 0.7156(9) 1.010(6) 0.6025(9) 0.0281(5) Uani 0.2503(18) 1 d D . P A 2
 H3A H 0.728773 1.115372 0.633536 0.034 Uiso 0.2503(18) 1 calc R . P A 2
 C8A C 0.4654(13) 1.046(5) 0.6279(10) 0.0295(9) Uani 0.2503(18) 1 d . . P A 2
 H8A H 0.419850 1.133924 0.628397 0.035 Uiso 0.2503(18) 1 calc R . P A 2
 C10A C 0.6570(12) 0.551(4) 0.7845(7) 0.0343(8) Uani 0.2503(18) 1 d . . P A 2
 H10D H 0.688079 0.379142 0.772997 0.051 Uiso 0.2503(18) 1 calc GR . P A 2
 H10E H 0.632128 0.449068 0.809800 0.051 Uiso 0.2503(18) 1 calc GR . P A 2
 H10F H 0.684501 0.747768 0.798451 0.051 Uiso 0.2503(18) 1 calc GR . P A 2
 C10 C 0.6569(3) 0.4522(9) 0.7812(2) 0.0343(8) Uani 0.7497(18) 1 d . . P A 1
 H10A H 0.675243 0.671437 0.770866 0.051 Uiso 0.7497(18) 1 calc GR . P A 1
 H10B H 0.695094 0.287730 0.788537 0.051 Uiso 0.7497(18) 1 calc GR . P A 1
 H10C H 0.634168 0.488446 0.810614 0.051 Uiso 0.7497(18) 1 calc GR . P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C5 1.721(4) . ?
 S1 C8 1.722(8) . ?
 S1A C5A 1.721(13) . ?
 S1A C8A 1.67(3) . ?
 S2 C1 1.735(2) . ?
 S2 C4 1.728(2) . ?
 S2A C1A 1.734(8) . ?
 S2A C4A 1.739(9) . ?
 F1 C2 1.372(5) . ?
 O1 C9 1.219(4) . ?
 O1A C9A 1.162(13) . ?
 O2 C9 1.347(3) . ?
 O2 C10 1.420(5) . ?
 O2A C9A 1.360(10) . ?
 O2A C10A 1.46(2) . ?
 C1 C1 1.438(4) 7_656 ?
 C1 C2 1.365(4) . ?
 C1A C1A 1.456(16) 7_666 ?
 C1A C2A 1.368(13) . ?
 C2 C3 1.398(6) . ?
 C3 C4 1.376(6) . ?
 C4 C5 1.448(3) . ?
 C4A C5A 1.474(12) . ?
 C4A C3A 1.375(18) . ?
 C5 C6 1.391(3) . ?
 C5A C6A 1.385(12) . ?
 C6 C7 1.425(4) . ?
 C6 C9 1.474(3) . ?
 C6A C7A 1.417(12) . ?
 C6A C9A 1.483(11) . ?
 C7 C8 1.390(7) . ?
 C7A C8A 1.32(3) . ?
 F1A C2A 1.360(19) . ?
 C2A C3A 1.393(16) . ?

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
 C5 S1 C8 93.3(3) . . ?
 C8A S1A C5A 92.2(11) . . ?
 C4 S2 C1 92.63(10) . . ?
 C1A S2A C4A 91.8(4) . . ?
 C9 O2 C10 114.6(3) . . ?
 C9A O2A C10A 116.6(10) . . ?
 C1 C1 S2 123.3(2) 7_656 . ?
 C2 C1 S2 108.3(2) . . ?
 C2 C1 C1 128.4(3) . 7_656 ?
 C1A C1A S2A 122.5(7) 7_666 . ?
 C2A C1A S2A 107.4(8) . . ?
 C2A C1A C1A 130.1(11) . 7_666 ?
 F1 C2 C3 120.2(4) . . ?
 C1 C2 F1 122.8(3) . . ?
 C1 C2 C3 116.8(4) . . ?
 C4 C3 C2 110.8(5) . . ?
 C3 C4 S2 111.4(3) . . ?
 C3 C4 C5 128.4(4) . . ?
 C5 C4 S2 119.99(17) . . ?
 C5A C4A S2A 120.2(6) . . ?
 C3A C4A S2A 113.3(11) . . ?
 C3A C4A C5A 126.4(12) . . ?
 C4 C5 S1 118.4(2) . . ?
 C6 C5 S1 110.8(2) . . ?
 C6 C5 C4 130.8(2) . . ?
 C4A C5A S1A 119.2(7) . . ?
 C6A C5A S1A 109.2(7) . . ?
 C6A C5A C4A 131.6(8) . . ?
 C5 C6 C7 112.3(2) . . ?
 C5 C6 C9 124.2(2) . . ?
 C7 C6 C9 123.4(2) . . ?
 C5A C6A C7A 111.7(8) . . ?
 C5A C6A C9A 124.0(8) . . ?
 C7A C6A C9A 124.4(8) . . ?
 C8 C7 C6 113.4(4) . . ?
 C8A C7A C6A 112.9(14) . . ?
 C7 C8 S1 110.2(4) . . ?
 O1 C9 O2 122.1(2) . . ?
 O1 C9 C6 126.8(2) . . ?
 O2 C9 C6 111.13(18) . . ?
 O1A C9A O2A 121.9(9) . . ?
 O1A C9A C6A 127.3(9) . . ?
 O2A C9A C6A 110.8(7) . . ?
 C1A C2A C3A 119.4(15) . . ?
 F1A C2A C1A 118.2(13) . . ?
 F1A C2A C3A 122.3(13) . . ?
 C4A C3A C2A 108.0(18) . . ?
 C7A C8A S1A 113.3(18) . . ?

_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  1.392
_oxdiff_exptl_absorpt_empirical_full_min  0.732
