data_MA-3
_audit_creation_date               2018-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_author_name                 'Farzaneh Fadaei Tirani'
_audit_contact_author              'Farzaneh Fadaei Tirani'
_audit_contact_author_address 
;
   Farzaneh Fadaei Tirani
   EPFL SB ISIC-GE 
   BCH 2111 (Bâtiment de chimie UNIL) 
   CH-1015 Lausanne
   Suisse
;
_audit_contact_author_email        farzaneh.fadaeitirani@epfl.ch 
_audit_contact_author_phone        '+41 21 693 9840'
_publ_contact_author_id_orcid      https://orcid.org/0000-0002-7515-7593
_publ_section_references
;
CrysAlisPro Software System, Rigaku Oxford Diffraction, (2015).
Sheldrick, G.M., ShelXT-Integrated space-group and
 crystal-structure determination, Acta Cryst., (2015), A71, 3-8.
Sheldrick, G.M., Crystal structure refinement with ShelXL,
 Acta Cryst., (2015), C71, 3-8.
O.V. Dolomanov, L.J. Bourhis, R.J. Gildea, J.A.K. Howard, H. Puschmann,
 Olex2: A complete structure solution, refinement and analysis program,
 J. Appl. Cryst., (2009), 42, 339-341.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H14 Cl F O2 S'
_chemical_formula_sum              'C20 H14 Cl F O2 S'
_chemical_formula_weight           372.82
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C20 H14 Cl F O2 S'
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'
 'Cl' 'Cl' 0.3639 0.7018 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.3502(6)
_cell_length_b                     9.7552(5)
_cell_length_c                     18.8817(13)
_cell_angle_alpha                  91.916(5)
_cell_angle_beta                   92.417(5)
_cell_angle_gamma                  104.915(5)
_cell_volume                       1661.00(18)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2697
_cell_measurement_temperature      140.00(10)
_cell_measurement_theta_max        73.3480
_cell_measurement_theta_min        5.1450
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.401
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.346
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      1.491
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               768
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -1 0 2 0.0295
 1 0 -2 0.0332
 0 -2 2 0.3187
 0 2 -2 0.2298
 0 0 -1 0.0235
 0 0 1 0.0318
 2 0 1 0.0183
 -1 0 -2 0.0306
 0 -2 -1 0.3284

_exptl_crystal_size_max            0.648
_exptl_crystal_size_mid            0.067
_exptl_crystal_size_min            0.055
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.9991 -0.0003 2.0037 0.0475 -0.1873 0.1251
 0.9991 0.0003 -2.0037 -0.0475 0.1873 -0.1251
 -0.0096 -2.0001 2.2617 -0.1396 -0.0265 0.3403
 0.0096 2.0001 -2.2617 0.1396 0.0265 -0.3403
 -0.0006 -0.0000 -1.0005 0.0437 0.0668 -0.0176
 0.0006 0.0000 1.0005 -0.0437 -0.0668 0.0176
 2.0010 0.0008 0.9952 -0.3137 0.0404 -0.1621
 -1.0014 -0.0004 -1.9984 0.2224 0.0800 0.0546
 -0.0112 -2.0002 -0.7399 -0.0084 0.1740 0.2873

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0430
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.964
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              6731
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.964
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.520
_diffrn_reflns_theta_min           4.693
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        140.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.2665
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -109.00 -18.00   1.00    1.50    --  -43.01 -57.00 150.00   91
  2  ω    -63.00  30.00   1.00    1.50    --  -43.01  57.00 -60.00   93
  3  ω    -70.00  19.00   1.00    1.50    --  -43.01  57.00  90.00   89
  4  ω     71.00  98.00   1.00    1.50    --   43.01-125.00 -60.00   27
  5  ω     81.00 135.00   1.00    6.00    --  105.68 -61.00 120.00   54
  6  ω     53.00 126.00   1.00    6.00    --  105.68 -45.00  90.00   73
  7  ω     61.00 110.00   1.00    6.00    --  105.68 -77.00 -90.00   49
  8  ω     36.00 131.00   1.00    6.00    --  105.68 -45.00 -90.00   95
  9  ω     51.00 132.00   1.00    6.00    --  105.68 -45.00   0.00   81
 10  ω     43.00 118.00   1.00    6.00    --  105.68-125.00 -60.00   75
 11  ω    130.00 178.00   1.00    6.00    --  105.68  61.00  60.00   48
 12  ω     96.00 123.00   1.00    6.00    --  105.68 125.00-150.00   27
 13  ω     57.00 108.00   1.00    6.00    --  105.68 -94.00 120.00   51
 14  ω     58.00 106.00   1.00    6.00    --  105.68 -94.00  30.00   48
 15  ω     19.00 178.00   1.00    6.00    --  105.68   0.00-120.00  159
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1350652000
_diffrn_orient_matrix_UB_12        0.0210782000
_diffrn_orient_matrix_UB_13        -0.0436386000
_diffrn_orient_matrix_UB_21        0.0534720000
_diffrn_orient_matrix_UB_22        -0.0625598000
_diffrn_orient_matrix_UB_23        -0.0668267000
_diffrn_orient_matrix_UB_31        -0.0897300000
_diffrn_orient_matrix_UB_32        -0.1496897000
_diffrn_orient_matrix_UB_33        0.0176856000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4978
_reflns_number_total               6731
_reflns_special_details
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.20a (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           0.339
_refine_diff_density_min           -0.532
_refine_diff_density_rms           0.076
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       452
_refine_ls_number_reflns           6731
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0650
_refine_ls_R_factor_gt             0.0450
_refine_ls_restrained_S_all        1.022
_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)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1180
_refine_ls_wR_factor_ref           0.1296
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4429(15)
 0.5571(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
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
 Cl1 Cl 0.38382(8) 0.51698(8) 0.69389(4) 0.03310(18) Uani 1 1 d . . . . .
 S1 S 0.04290(7) 0.73435(7) 0.65095(3) 0.02290(16) Uani 1 1 d . . . . .
 F1 F -0.5034(2) 0.3045(2) 0.57047(10) 0.0419(5) Uani 1 1 d . . . . .
 O1 O 0.0738(2) 0.8311(2) 0.59397(10) 0.0297(4) Uani 1 1 d . . . . .
 O2 O 0.0261(2) 0.7875(2) 0.72123(10) 0.0276(4) Uani 1 1 d . . . . .
 C1 C -0.1180(3) 0.6012(3) 0.62501(14) 0.0222(5) Uani 1 1 d . . . . .
 C2 C -0.1821(3) 0.5973(3) 0.55662(15) 0.0282(6) Uani 1 1 d . . . . .
 H2 H -0.136686 0.663670 0.523353 0.034 Uiso 1 1 calc R . . . .
 C3 C -0.3130(3) 0.4953(3) 0.53774(15) 0.0301(6) Uani 1 1 d . . . . .
 H3 H -0.359323 0.491001 0.491679 0.036 Uiso 1 1 calc R . . . .
 C4 C -0.3741(3) 0.4000(3) 0.58776(16) 0.0297(6) Uani 1 1 d . . . . .
 C5 C -0.3105(3) 0.4004(3) 0.65521(15) 0.0295(6) Uani 1 1 d . . . . .
 H5 H -0.355191 0.332247 0.687871 0.035 Uiso 1 1 calc R . . . .
 C6 C -0.1802(3) 0.5023(3) 0.67405(14) 0.0247(5) Uani 1 1 d . . . . .
 H6 H -0.133540 0.504792 0.719935 0.030 Uiso 1 1 calc R . . . .
 C7 C 0.1818(3) 0.6434(3) 0.65199(14) 0.0237(5) Uani 1 1 d . . . . .
 H7 H 0.208907 0.612911 0.607386 0.028 Uiso 1 1 calc R . . . .
 C8 C 0.2528(3) 0.6132(3) 0.70954(14) 0.0227(5) Uani 1 1 d . . . . .
 C9 C 0.2444(3) 0.6490(3) 0.78596(14) 0.0233(5) Uani 1 1 d . . . . .
 C10 C 0.3019(4) 0.7871(3) 0.81263(15) 0.0297(6) Uani 1 1 d . . . . .
 H10 H 0.340224 0.860236 0.781298 0.036 Uiso 1 1 calc R . . . .
 C11 C 0.3039(4) 0.8194(3) 0.88547(15) 0.0312(6) Uani 1 1 d . . . . .
 H11 H 0.345108 0.914423 0.903074 0.037 Uiso 1 1 calc R . . . .
 C12 C 0.2467(3) 0.7150(3) 0.93259(14) 0.0216(5) Uani 1 1 d . . . . .
 C13 C 0.1873(3) 0.5766(3) 0.90452(15) 0.0283(6) Uani 1 1 d . . . . .
 H13 H 0.146946 0.503514 0.935554 0.034 Uiso 1 1 calc R . . . .
 C14 C 0.1860(3) 0.5432(3) 0.83199(15) 0.0287(6) Uani 1 1 d . . . . .
 H14 H 0.145151 0.448289 0.814153 0.034 Uiso 1 1 calc R . . . .
 C15 C 0.2509(3) 0.7494(3) 1.01010(14) 0.0225(5) Uani 1 1 d . . . . .
 C16 C 0.2085(4) 0.6441(3) 1.05852(16) 0.0336(7) Uani 1 1 d . . . . .
 H16 H 0.176680 0.547618 1.041683 0.040 Uiso 1 1 calc R . . . .
 C17 C 0.2115(4) 0.6762(4) 1.13092(17) 0.0413(8) Uani 1 1 d . . . . .
 H17 H 0.182347 0.601811 1.162740 0.050 Uiso 1 1 calc R . . . .
 C18 C 0.2561(3) 0.8146(4) 1.15679(16) 0.0328(6) Uani 1 1 d . . . . .
 H18 H 0.256775 0.836387 1.206231 0.039 Uiso 1 1 calc R . . . .
 C19 C 0.3001(4) 0.9218(4) 1.11025(17) 0.0391(7) Uani 1 1 d . . . . .
 H19 H 0.333274 1.017674 1.127775 0.047 Uiso 1 1 calc R . . . .
 C20 C 0.2959(4) 0.8894(3) 1.03744(16) 0.0351(7) Uani 1 1 d . . . . .
 H20 H 0.324277 0.964346 1.005863 0.042 Uiso 1 1 calc R . . . .
 Cl2 Cl 0.40893(7) 0.06110(7) 0.68463(4) 0.02921(17) Uani 1 1 d . . . . .
 S2 S 0.02019(7) 0.21900(7) 0.65335(3) 0.02288(16) Uani 1 1 d . . . . .
 F2 F -0.5169(2) -0.2263(2) 0.57348(10) 0.0460(5) Uani 1 1 d . . . . .
 O3 O 0.0441(2) 0.3151(2) 0.59605(10) 0.0293(4) Uani 1 1 d . . . . .
 O4 O 0.0035(2) 0.2721(2) 0.72354(10) 0.0271(4) Uani 1 1 d . . . . .
 C21 C -0.1383(3) 0.0807(3) 0.62833(15) 0.0251(5) Uani 1 1 d . . . . .
 C22 C -0.1991(3) 0.0704(3) 0.55946(15) 0.0314(6) Uani 1 1 d . . . . .
 H22 H -0.153369 0.135459 0.525676 0.038 Uiso 1 1 calc R . . . .
 C23 C -0.3268(3) -0.0351(4) 0.54002(16) 0.0350(7) Uani 1 1 d . . . . .
 H23 H -0.369567 -0.044372 0.492995 0.042 Uiso 1 1 calc R . . . .
 C24 C -0.3899(3) -0.1264(3) 0.59122(17) 0.0322(6) Uani 1 1 d . . . . .
 C25 C -0.3304(3) -0.1203(3) 0.65981(16) 0.0304(6) Uani 1 1 d . . . . .
 H25 H -0.375829 -0.186401 0.693197 0.036 Uiso 1 1 calc R . . . .
 C26 C -0.2017(3) -0.0144(3) 0.67858(15) 0.0262(6) Uani 1 1 d . . . . .
 H26 H -0.157602 -0.007256 0.725264 0.031 Uiso 1 1 calc R . . . .
 C27 C 0.1672(3) 0.1377(3) 0.65260(14) 0.0245(5) Uani 1 1 d . . . . .
 H27 H 0.183561 0.096625 0.608330 0.029 Uiso 1 1 calc R . . . .
 C28 C 0.2590(3) 0.1269(3) 0.70734(14) 0.0218(5) Uani 1 1 d . . . . .
 C29 C 0.2548(3) 0.1597(3) 0.78428(14) 0.0227(5) Uani 1 1 d . . . . .
 C30 C 0.1326(3) 0.0953(3) 0.82229(15) 0.0273(6) Uani 1 1 d . . . . .
 H30 H 0.049638 0.030067 0.798716 0.033 Uiso 1 1 calc R . . . .
 C31 C 0.1320(3) 0.1266(3) 0.89463(14) 0.0268(6) Uani 1 1 d . . . . .
 H31 H 0.047817 0.082326 0.919821 0.032 Uiso 1 1 calc R . . . .
 C32 C 0.2519(3) 0.2213(3) 0.93115(14) 0.0215(5) Uani 1 1 d . . . . .
 C33 C 0.3750(3) 0.2826(3) 0.89226(15) 0.0282(6) Uani 1 1 d . . . . .
 H33 H 0.458563 0.347162 0.915721 0.034 Uiso 1 1 calc R . . . .
 C34 C 0.3770(3) 0.2509(3) 0.82035(15) 0.0278(6) Uani 1 1 d . . . . .
 H34 H 0.462734 0.291778 0.795445 0.033 Uiso 1 1 calc R . . . .
 C35 C 0.2516(3) 0.2537(3) 1.00889(14) 0.0238(5) Uani 1 1 d . . . . .
 C36 C 0.3837(3) 0.3124(3) 1.04905(15) 0.0276(6) Uani 1 1 d . . . . .
 H36 H 0.475062 0.333478 1.026290 0.033 Uiso 1 1 calc R . . . .
 C37 C 0.3836(3) 0.3403(3) 1.12161(16) 0.0326(6) Uani 1 1 d . . . . .
 H37 H 0.474496 0.380941 1.147818 0.039 Uiso 1 1 calc R . . . .
 C38 C 0.2523(3) 0.3095(3) 1.15606(15) 0.0296(6) Uani 1 1 d . . . . .
 H38 H 0.253189 0.326791 1.205909 0.035 Uiso 1 1 calc R . . . .
 C39 C 0.1195(3) 0.2532(3) 1.11761(15) 0.0304(6) Uani 1 1 d . . . . .
 H39 H 0.028828 0.232735 1.140923 0.036 Uiso 1 1 calc R . . . .
 C40 C 0.1191(3) 0.2267(3) 1.04455(15) 0.0265(6) Uani 1 1 d . . . . .
 H40 H 0.027446 0.189508 1.018395 0.032 Uiso 1 1 calc R . . . .


_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
 Cl1 C8 1.753(3) . ?
 S1 O1 1.444(2) . ?
 S1 O2 1.438(2) . ?
 S1 C1 1.755(3) . ?
 S1 C7 1.751(3) . ?
 F1 C4 1.343(3) . ?
 C1 C2 1.395(4) . ?
 C1 C6 1.394(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.388(4) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.383(4) . ?
 C4 C5 1.382(4) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.384(4) . ?
 C6 H6 0.9500 . ?
 C7 H7 0.9500 . ?
 C7 C8 1.331(4) . ?
 C8 C9 1.483(4) . ?
 C9 C10 1.384(4) . ?
 C9 C14 1.389(4) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.399(4) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.391(4) . ?
 C12 C13 1.397(4) . ?
 C12 C15 1.487(4) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.396(4) . ?
 C14 H14 0.9500 . ?
 C15 C16 1.390(4) . ?
 C15 C20 1.396(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.390(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.373(5) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.380(5) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.397(5) . ?
 C20 H20 0.9500 . ?
 Cl2 C28 1.748(3) . ?
 S2 O3 1.442(2) . ?
 S2 O4 1.436(2) . ?
 S2 C21 1.763(3) . ?
 S2 C27 1.755(3) . ?
 F2 C24 1.349(3) . ?
 C21 C22 1.387(4) . ?
 C21 C26 1.392(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.388(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.382(5) . ?
 C24 C25 1.381(5) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.393(4) . ?
 C26 H26 0.9500 . ?
 C27 H27 0.9500 . ?
 C27 C28 1.340(4) . ?
 C28 C29 1.481(4) . ?
 C29 C30 1.395(4) . ?
 C29 C34 1.390(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.390(4) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.395(4) . ?
 C32 C33 1.402(4) . ?
 C32 C35 1.492(4) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.385(4) . ?
 C34 H34 0.9500 . ?
 C35 C36 1.399(4) . ?
 C35 C40 1.404(4) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.388(4) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.382(4) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.385(4) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.395(4) . ?
 C40 H40 0.9500 . ?

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
 O1 S1 C1 107.57(12) . . ?
 O1 S1 C7 106.21(13) . . ?
 O2 S1 O1 119.75(13) . . ?
 O2 S1 C1 108.28(13) . . ?
 O2 S1 C7 110.47(12) . . ?
 C7 S1 C1 103.31(13) . . ?
 C2 C1 S1 119.8(2) . . ?
 C6 C1 S1 118.8(2) . . ?
 C6 C1 C2 121.4(3) . . ?
 C1 C2 H2 120.4 . . ?
 C3 C2 C1 119.3(3) . . ?
 C3 C2 H2 120.4 . . ?
 C2 C3 H3 120.9 . . ?
 C4 C3 C2 118.3(3) . . ?
 C4 C3 H3 120.9 . . ?
 F1 C4 C3 118.4(3) . . ?
 F1 C4 C5 118.3(3) . . ?
 C5 C4 C3 123.3(3) . . ?
 C4 C5 H5 120.8 . . ?
 C4 C5 C6 118.4(3) . . ?
 C6 C5 H5 120.8 . . ?
 C1 C6 H6 120.3 . . ?
 C5 C6 C1 119.3(3) . . ?
 C5 C6 H6 120.3 . . ?
 S1 C7 H7 117.0 . . ?
 C8 C7 S1 126.0(2) . . ?
 C8 C7 H7 117.0 . . ?
 C7 C8 Cl1 115.6(2) . . ?
 C7 C8 C9 131.7(3) . . ?
 C9 C8 Cl1 112.77(19) . . ?
 C10 C9 C8 120.2(2) . . ?
 C10 C9 C14 119.4(3) . . ?
 C14 C9 C8 120.3(3) . . ?
 C9 C10 H10 119.8 . . ?
 C9 C10 C11 120.4(3) . . ?
 C11 C10 H10 119.8 . . ?
 C10 C11 H11 119.4 . . ?
 C12 C11 C10 121.2(3) . . ?
 C12 C11 H11 119.4 . . ?
 C11 C12 C13 117.6(3) . . ?
 C11 C12 C15 121.1(3) . . ?
 C13 C12 C15 121.4(2) . . ?
 C12 C13 H13 119.2 . . ?
 C14 C13 C12 121.6(3) . . ?
 C14 C13 H13 119.2 . . ?
 C9 C14 C13 119.8(3) . . ?
 C9 C14 H14 120.1 . . ?
 C13 C14 H14 120.1 . . ?
 C16 C15 C12 121.7(3) . . ?
 C16 C15 C20 117.0(3) . . ?
 C20 C15 C12 121.4(3) . . ?
 C15 C16 H16 119.1 . . ?
 C17 C16 C15 121.7(3) . . ?
 C17 C16 H16 119.1 . . ?
 C16 C17 H17 119.8 . . ?
 C18 C17 C16 120.5(3) . . ?
 C18 C17 H17 119.8 . . ?
 C17 C18 H18 120.3 . . ?
 C17 C18 C19 119.4(3) . . ?
 C19 C18 H18 120.3 . . ?
 C18 C19 H19 119.9 . . ?
 C18 C19 C20 120.1(3) . . ?
 C20 C19 H19 119.9 . . ?
 C15 C20 C19 121.4(3) . . ?
 C15 C20 H20 119.3 . . ?
 C19 C20 H20 119.3 . . ?
 O3 S2 C21 107.09(13) . . ?
 O3 S2 C27 105.40(12) . . ?
 O4 S2 O3 119.43(13) . . ?
 O4 S2 C21 108.46(13) . . ?
 O4 S2 C27 110.94(12) . . ?
 C27 S2 C21 104.47(13) . . ?
 C22 C21 S2 119.5(2) . . ?
 C22 C21 C26 121.3(3) . . ?
 C26 C21 S2 119.2(2) . . ?
 C21 C22 H22 120.1 . . ?
 C21 C22 C23 119.8(3) . . ?
 C23 C22 H22 120.1 . . ?
 C22 C23 H23 121.0 . . ?
 C24 C23 C22 117.9(3) . . ?
 C24 C23 H23 121.0 . . ?
 F2 C24 C23 118.4(3) . . ?
 F2 C24 C25 118.1(3) . . ?
 C25 C24 C23 123.5(3) . . ?
 C24 C25 H25 121.0 . . ?
 C24 C25 C26 118.0(3) . . ?
 C26 C25 H25 121.0 . . ?
 C21 C26 C25 119.4(3) . . ?
 C21 C26 H26 120.3 . . ?
 C25 C26 H26 120.3 . . ?
 S2 C27 H27 116.3 . . ?
 C28 C27 S2 127.4(2) . . ?
 C28 C27 H27 116.3 . . ?
 C27 C28 Cl2 114.8(2) . . ?
 C27 C28 C29 131.1(3) . . ?
 C29 C28 Cl2 114.06(19) . . ?
 C30 C29 C28 121.1(3) . . ?
 C34 C29 C28 119.9(2) . . ?
 C34 C29 C30 118.9(3) . . ?
 C29 C30 H30 120.0 . . ?
 C31 C30 C29 120.1(3) . . ?
 C31 C30 H30 120.0 . . ?
 C30 C31 H31 119.2 . . ?
 C30 C31 C32 121.6(3) . . ?
 C32 C31 H31 119.2 . . ?
 C31 C32 C33 117.4(3) . . ?
 C31 C32 C35 121.6(2) . . ?
 C33 C32 C35 121.0(3) . . ?
 C32 C33 H33 119.4 . . ?
 C34 C33 C32 121.3(3) . . ?
 C34 C33 H33 119.4 . . ?
 C29 C34 H34 119.7 . . ?
 C33 C34 C29 120.6(3) . . ?
 C33 C34 H34 119.7 . . ?
 C36 C35 C32 121.1(2) . . ?
 C36 C35 C40 117.5(3) . . ?
 C40 C35 C32 121.4(3) . . ?
 C35 C36 H36 119.5 . . ?
 C37 C36 C35 121.1(3) . . ?
 C37 C36 H36 119.5 . . ?
 C36 C37 H37 119.7 . . ?
 C38 C37 C36 120.6(3) . . ?
 C38 C37 H37 119.7 . . ?
 C37 C38 H38 120.1 . . ?
 C37 C38 C39 119.7(3) . . ?
 C39 C38 H38 120.1 . . ?
 C38 C39 H39 120.1 . . ?
 C38 C39 C40 119.8(3) . . ?
 C40 C39 H39 120.1 . . ?
 C35 C40 H40 119.4 . . ?
 C39 C40 C35 121.3(3) . . ?
 C39 C40 H40 119.4 . . ?

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
 Cl1 C8 C9 C10 107.0(3) . . . . ?
 Cl1 C8 C9 C14 -69.5(3) . . . . ?
 S1 C1 C2 C3 -177.2(2) . . . . ?
 S1 C1 C6 C5 177.3(2) . . . . ?
 S1 C7 C8 Cl1 178.56(16) . . . . ?
 S1 C7 C8 C9 -3.1(5) . . . . ?
 F1 C4 C5 C6 -177.5(3) . . . . ?
 O1 S1 C1 C2 5.7(3) . . . . ?
 O1 S1 C1 C6 -173.5(2) . . . . ?
 O1 S1 C7 C8 137.9(3) . . . . ?
 O2 S1 C1 C2 136.5(2) . . . . ?
 O2 S1 C1 C6 -42.7(3) . . . . ?
 O2 S1 C7 C8 6.6(3) . . . . ?
 C1 S1 C7 C8 -109.0(3) . . . . ?
 C1 C2 C3 C4 -0.7(4) . . . . ?
 C2 C1 C6 C5 -1.9(4) . . . . ?
 C2 C3 C4 F1 177.7(3) . . . . ?
 C2 C3 C4 C5 -0.8(5) . . . . ?
 C3 C4 C5 C6 0.9(5) . . . . ?
 C4 C5 C6 C1 0.4(4) . . . . ?
 C6 C1 C2 C3 2.0(4) . . . . ?
 C7 S1 C1 C2 -106.3(2) . . . . ?
 C7 S1 C1 C6 74.5(2) . . . . ?
 C7 C8 C9 C10 -71.4(4) . . . . ?
 C7 C8 C9 C14 112.1(4) . . . . ?
 C8 C9 C10 C11 -175.4(3) . . . . ?
 C8 C9 C14 C13 175.9(3) . . . . ?
 C9 C10 C11 C12 -0.9(5) . . . . ?
 C10 C9 C14 C13 -0.7(4) . . . . ?
 C10 C11 C12 C13 0.1(4) . . . . ?
 C10 C11 C12 C15 179.1(3) . . . . ?
 C11 C12 C13 C14 0.4(4) . . . . ?
 C11 C12 C15 C16 -173.2(3) . . . . ?
 C11 C12 C15 C20 7.7(4) . . . . ?
 C12 C13 C14 C9 -0.1(5) . . . . ?
 C12 C15 C16 C17 -179.5(3) . . . . ?
 C12 C15 C20 C19 -179.9(3) . . . . ?
 C13 C12 C15 C16 5.8(4) . . . . ?
 C13 C12 C15 C20 -173.3(3) . . . . ?
 C14 C9 C10 C11 1.3(5) . . . . ?
 C15 C12 C13 C14 -178.6(3) . . . . ?
 C15 C16 C17 C18 0.4(6) . . . . ?
 C16 C15 C20 C19 0.9(5) . . . . ?
 C16 C17 C18 C19 -0.9(5) . . . . ?
 C17 C18 C19 C20 1.4(5) . . . . ?
 C18 C19 C20 C15 -1.5(5) . . . . ?
 C20 C15 C16 C17 -0.4(5) . . . . ?
 Cl2 C28 C29 C30 -122.1(3) . . . . ?
 Cl2 C28 C29 C34 54.9(3) . . . . ?
 S2 C21 C22 C23 -177.8(2) . . . . ?
 S2 C21 C26 C25 177.4(2) . . . . ?
 S2 C27 C28 Cl2 -171.37(16) . . . . ?
 S2 C27 C28 C29 9.4(5) . . . . ?
 F2 C24 C25 C26 -178.2(3) . . . . ?
 O3 S2 C21 C22 9.6(3) . . . . ?
 O3 S2 C21 C26 -169.2(2) . . . . ?
 O3 S2 C27 C28 128.5(3) . . . . ?
 O4 S2 C21 C22 139.7(2) . . . . ?
 O4 S2 C21 C26 -39.1(3) . . . . ?
 O4 S2 C27 C28 -2.1(3) . . . . ?
 C21 S2 C27 C28 -118.8(3) . . . . ?
 C21 C22 C23 C24 0.6(5) . . . . ?
 C22 C21 C26 C25 -1.4(4) . . . . ?
 C22 C23 C24 F2 177.8(3) . . . . ?
 C22 C23 C24 C25 -1.8(5) . . . . ?
 C23 C24 C25 C26 1.5(5) . . . . ?
 C24 C25 C26 C21 0.1(4) . . . . ?
 C26 C21 C22 C23 1.0(5) . . . . ?
 C27 S2 C21 C22 -101.9(3) . . . . ?
 C27 S2 C21 C26 79.3(2) . . . . ?
 C27 C28 C29 C30 57.2(4) . . . . ?
 C27 C28 C29 C34 -125.9(3) . . . . ?
 C28 C29 C30 C31 179.2(3) . . . . ?
 C28 C29 C34 C33 -180.0(3) . . . . ?
 C29 C30 C31 C32 -0.3(5) . . . . ?
 C30 C29 C34 C33 -3.0(4) . . . . ?
 C30 C31 C32 C33 -1.0(4) . . . . ?
 C30 C31 C32 C35 -179.5(3) . . . . ?
 C31 C32 C33 C34 0.3(4) . . . . ?
 C31 C32 C35 C36 160.5(3) . . . . ?
 C31 C32 C35 C40 -19.5(4) . . . . ?
 C32 C33 C34 C29 1.7(5) . . . . ?
 C32 C35 C36 C37 -178.9(3) . . . . ?
 C32 C35 C40 C39 178.1(3) . . . . ?
 C33 C32 C35 C36 -17.9(4) . . . . ?
 C33 C32 C35 C40 162.1(3) . . . . ?
 C34 C29 C30 C31 2.3(4) . . . . ?
 C35 C32 C33 C34 178.8(3) . . . . ?
 C35 C36 C37 C38 0.6(5) . . . . ?
 C36 C35 C40 C39 -1.9(4) . . . . ?
 C36 C37 C38 C39 -1.5(5) . . . . ?
 C37 C38 C39 C40 0.7(5) . . . . ?
 C38 C39 C40 C35 1.0(5) . . . . ?
 C40 C35 C36 C37 1.1(4) . . . . ?


_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  2.119
_oxdiff_exptl_absorpt_empirical_full_min  0.822
_oxdiff_twin_integration_method    simultaneous
_oxdiff_twin_items                 2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
  _oxdiff_twin_reflns_isolated
  _oxdiff_twin_reflns_overlapped
  _twin_individual_twin_lattice_type
  _twin_individual_twin_matrix_11
  _twin_individual_twin_matrix_12
  _twin_individual_twin_matrix_13
  _twin_individual_twin_matrix_21
  _twin_individual_twin_matrix_22
  _twin_individual_twin_matrix_23
  _twin_individual_twin_matrix_31
  _twin_individual_twin_matrix_32
  _twin_individual_twin_matrix_33
 1 0.4429(15) 9112 2447 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
 0.0000 1.0000
 2 0.5571(15) 0 2447 nmt -0.9999 -0.4947 -0.0002 -0.0002 0.9998 -0.0000 0.0015
 -0.1293 -1.0001

_twin_special_details
;
Component 2 rotated by -179.9605° 
 around [-0.24 0.97 -0.06] (reciprocal) or [-0.00 1.00 -0.00] (direct)
;
