# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhudq_200526_2
_database_code_depnum_ccdc_archive 'CCDC 2006570'
loop_
_audit_author_name
_audit_author_address
'Yunyun Chen'
; Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2020-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H7 F3 I O3 S, C F3 O3 S'
_chemical_formula_sum            'C11 H7 F6 I O6 S2'
_chemical_formula_weight         540.19
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7333(2)
_cell_length_b                   5.45270(10)
_cell_length_c                   21.8703(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.658(2)
_cell_angle_gamma                90
_cell_volume                     1654.58(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27295
_cell_measurement_temperature    100.01(14)
_cell_measurement_theta_max      76.3460
_cell_measurement_theta_min      2.1410
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    18.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.554
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 115.00   0.50    0.08    --   46.37  15.00-120.00  166
  2  ω    -52.00 -27.00   0.50    0.50    -- -100.00 115.00  53.00   50
  3  ω   -112.00 -76.00   0.50    0.50    -- -100.00 115.00  53.00   72
  4  ω    -22.00  17.00   0.50    0.08    --   46.37 -57.00  60.00   78
  5  ω     58.00  88.00   0.50    0.08    --   46.37-125.00-120.00   60
  6  ω   -118.00 -68.00   0.50    0.50    -- -100.00  15.00-120.00  100
  7  ω    -63.00 -28.00   0.50    0.50    -- -100.00  15.00-120.00   70
  8  ω     46.00 105.00   0.50    0.50    --  105.44 -94.00-150.00  118
  9  ω     83.00 108.00   0.50    0.50    --  105.44 -94.00-180.00   50
 10  ω     33.00 120.00   0.50    0.50    --  105.44 -45.00  60.00  174
 11  ω    -29.00  37.00   0.50    0.20    --   46.37 -20.00  82.00  132
 12  ω    -35.00   2.00   0.50    0.20    --  -46.37  38.00   0.00   74
 13  ω     30.00  78.00   0.50    0.20    --   46.37  57.00 -60.00   96
 14  ω     31.00  63.00   0.50    0.20    --   46.37  77.00   0.00   64
 15  ω     34.00  65.00   0.50    0.20    --   46.37  38.00 -60.00   62
 16  ω     23.00  60.00   0.50    0.20    --   46.37  77.00 -30.00   74
 17  ω   -124.00 -81.00   0.50    0.50    -- -100.00 -66.00  -6.32   86
 18  ω   -139.00-109.00   0.50    0.50    -- -100.00 -68.00 -65.28   60
 19  ω   -109.00 -83.00   0.50    0.50    -- -100.00 -61.00   0.00   52
 20  ω   -101.00 -76.00   0.50    0.50    -- -100.00 -77.00  60.00   50
 21  ω   -166.00-140.00   0.50    0.50    -- -100.00 -77.00  69.73   52
 22  ω   -113.00 -79.00   0.50    0.50    -- -100.00 -74.00 -51.35   68
 23  ω   -101.00 -76.00   0.50    0.50    -- -100.00 -77.00  69.73   50
 24  ω   -172.00-144.00   0.50    0.50    -- -100.00 -68.00 -65.28   56
 25  ω   -164.00 -83.00   0.50    0.50    -- -100.00 -64.00 -40.70  162
 26  ω   -104.00 -78.00   0.50    0.50    -- -100.00 -77.00   0.00   52
 27  ω   -116.00 -90.00   0.50    0.50    -- -100.00 -80.00 -69.74   52
 28  ω   -103.00 -77.00   0.50    0.50    -- -100.00 -77.00 -40.88   52
 29  ω   -100.00 -75.00   0.50    0.50    -- -100.00 -80.00  17.77   50
 30  ω   -173.00-106.00   0.50    0.50    -- -100.00 -77.00  60.00  134
 31  ω   -114.00 -80.00   0.50    0.50    -- -100.00 -72.00 -25.36   68
 32  ω   -170.00-145.00   0.50    0.50    -- -100.00 -72.00  73.16   50
 33  ω   -127.00 -79.00   0.50    0.50    -- -100.00 -72.00  73.16   96
 34  ω   -159.00-133.00   0.50    0.50    -- -100.00 -74.00  -0.70   52
 35  ω   -110.00 -77.00   0.50    0.50    -- -100.00 -74.00  -0.70   66
 36  ω   -102.00 -76.00   0.50    0.50    -- -100.00 -77.00  30.00   52
 37  ω   -108.00 -82.00   0.50    0.50    -- -100.00 -61.00  30.00   52
 38  ω   -102.00 -76.00   0.50    0.50    -- -100.00 -77.00 -60.00   52
 39  ω   -100.00 -74.00   0.50    0.50    -- -100.00 -82.00  30.58   52
 40  ω   -128.00 -81.00   0.50    0.50    -- -100.00 -72.00 -10.64   94
 41  ω   -102.00 -76.00   0.50    0.50    -- -100.00 -77.00 -30.00   52
 42  ω   -168.00-123.00   0.50    0.50    -- -100.00 -80.00  17.77   90
 43  ω   -111.00 -78.00   0.50    0.50    -- -100.00 -72.00 -18.19   66
 44  ω   -104.00 -76.00   0.50    0.50    -- -100.00 -78.00 -63.92   56
 45  ω   -160.00-126.00   0.50    0.50    -- -100.00 -77.00  30.00   68
 46  ω   -150.00-120.00   0.50    0.50    -- -100.00 -72.00 -25.36   60
 47  ω   -105.00 -80.00   0.50    0.50    -- -100.00 -68.00 -65.28   50
 48  ω   -102.00 -77.00   0.50    0.50    -- -100.00 -74.00 -38.89   50
 49  ω   -113.00 -87.00   0.50    0.50    -- -100.00 -45.00   0.00   52
 50  ω   -118.00 -85.00   0.50    0.50    -- -100.00 -49.00  -2.51   66
 51  ω   -111.00 -85.00   0.50    0.50    -- -100.00 -47.00  -2.21   52
 52  ω   -123.00 -85.00   0.50    0.50    -- -100.00 -52.00  23.48   76
 53  ω   -112.00 -86.00   0.50    0.50    -- -100.00 -57.00  21.26   52
 54  ω     32.00 125.00   0.50    0.50    --  107.00 -15.00 -60.00  186
 55  ω     74.00 122.00   0.50    0.50    --  107.00 -77.00  90.00   96
 56  ω     74.00 101.00   0.50    0.50    --  107.00 -94.00 -90.00   54
 57  ω     43.00  68.00   0.50    0.50    --  107.00 -77.00  90.00   50
 58  ω     47.00  73.00   0.50    0.50    --  107.00 -94.00 -90.00   52
 59  ω    106.00 131.00   0.50    0.50    --  107.00 -77.00-120.00   50
 60  ω     34.00  86.00   0.50    0.50    --  107.00 -77.00-120.00  104
 61  ω    131.00 161.00   0.50    0.50    --  107.00  45.00-120.00   60
 62  ω     98.00 124.00   0.50    0.50    --  107.00  45.00-120.00   52
 63  ω     75.00 103.00   0.50    0.50    --  107.00-125.00 -90.00   56
 64  ω   -118.00 -76.00   0.50    0.20    --  -46.37 -57.00  30.00   84
 65  ω   -118.00 -23.00   0.50    0.20    --  -46.37 -77.00 150.00  190
 66  ω    -62.00  29.00   0.50    0.20    --  -46.37  19.00 -60.00  182
 67  ω     23.00 118.00   0.50    0.20    --   46.37  77.00-150.00  190
 68  ω     15.00  95.00   0.50    0.20    --   46.37-125.00  90.00  160
 69  ω     23.00 118.00   0.50    0.20    --   46.37  77.00  90.00  190
 70  ω     -8.00  17.00   0.50    0.20    --   46.37 -20.00  82.00   50
 71  ω   -104.00 -78.00   0.50    0.50    -- -100.00 -72.00 -31.78   52
 72  ω   -106.00 -80.00   0.50    0.50    -- -100.00 -70.00  -1.80   52
 73  ω   -101.00 -75.00   0.50    0.50    -- -100.00 -79.00 -55.23   52
 74  ω    -99.00 -73.00   0.50    0.50    -- -100.00 -83.00  46.15   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0958612000
_diffrn_orient_matrix_UB_12      -0.0738759000
_diffrn_orient_matrix_UB_13      0.0086644000
_diffrn_orient_matrix_UB_21      -0.0512344000
_diffrn_orient_matrix_UB_22      0.0180863000
_diffrn_orient_matrix_UB_23      -0.0739400000
_diffrn_orient_matrix_UB_31      0.0226716000
_diffrn_orient_matrix_UB_32      -0.2720916000
_diffrn_orient_matrix_UB_33      -0.0072686000
_diffrn_oxdiff_digest_frames     
;
0148f508113ba8bacc3b32ac5ddd485c390093817dd
;
_diffrn_oxdiff_digest_hkl        
;
018ee03bcfbcfa0ce97392702c9173e2acfe8d
;
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3328
_reflns_number_total             3396
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         2.122
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.116
_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)+(0.0599P)²+7.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1191
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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
I1 I 0.62531(2) 0.28837(6) 0.47790(2) 0.03441(14) Uani 1 1 d . . . . .
S1 S 0.96759(8) 0.6681(2) 0.59189(6) 0.0289(3) Uani 1 1 d . . . . .
S2 S 0.37861(11) 0.1535(3) 0.39422(7) 0.0456(4) Uani 1 1 d . . . . .
F1 F 0.9111(3) 0.3969(10) 0.67003(17) 0.0601(11) Uani 1 1 d . . . . .
F2 F 1.0363(3) 0.6178(9) 0.71565(16) 0.0547(10) Uani 1 1 d . . . . .
O0AA O 0.9180(2) 0.4707(7) 0.53817(16) 0.0313(8) Uani 1 1 d . . . . .
F0AA F 1.0479(3) 0.2922(7) 0.66380(19) 0.0516(9) Uani 1 1 d . . . . .
O5 O 1.0578(3) 0.7207(8) 0.5858(2) 0.0396(9) Uani 1 1 d . . . . .
O6 O 0.9022(3) 0.8521(8) 0.5943(2) 0.0436(10) Uani 1 1 d . . . . .
O3 O 0.4411(3) 0.3385(8) 0.3854(2) 0.0442(10) Uani 1 1 d . . . . .
F7 F 0.2272(3) -0.0648(11) 0.31637(19) 0.0770(16) Uani 1 1 d . . . . .
F4 F 0.3315(4) 0.0375(10) 0.2720(2) 0.0814(16) Uani 1 1 d . . . . .
C5 C 0.6685(3) 0.5642(8) 0.4274(2) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.8165(3) 0.4533(10) 0.5107(2) 0.0273(10) Uani 1 1 d . . . . .
C2 C 0.6087(3) 0.6936(9) 0.3749(2) 0.0220(9) Uani 1 1 d . . . . .
H2 H 0.543114 0.659875 0.357935 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7670(3) 0.6065(9) 0.4554(2) 0.0225(9) Uani 1 1 d . . . . .
C4 C 0.7492(4) 0.9196(11) 0.3755(2) 0.0326(11) Uani 1 1 d . . . . .
H4 H 0.776681 1.040814 0.357412 0.039 Uiso 1 1 calc R . . . .
C0AA C 0.6500(3) 0.8755(10) 0.3484(2) 0.0265(10) Uani 1 1 d . . . . .
C6 C 0.8070(3) 0.7899(10) 0.4278(2) 0.0296(11) Uani 1 1 d . . . . .
H6 H 0.872604 0.823832 0.444901 0.036 Uiso 1 1 calc R . . . .
C7 C 0.9922(4) 0.4774(12) 0.6654(2) 0.0382(12) Uani 1 1 d . . . . .
O8 O 0.4268(6) -0.0814(11) 0.4112(3) 0.093(2) Uani 1 1 d . . . . .
O9 O 0.3271(5) 0.1925(16) 0.4351(3) 0.108(3) Uani 1 1 d . . . . .
C10 C 0.7698(4) 0.2889(10) 0.5329(3) 0.0392(13) Uani 1 1 d . . . . .
H10 H 0.798037 0.187408 0.568420 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5880(4) 1.0279(10) 0.2922(2) 0.0340(11) Uani 1 1 d . . . . .
H11A H 0.605763 0.996044 0.254598 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.597351 1.198681 0.303261 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.521475 0.985965 0.283167 0.051 Uiso 1 1 calc GR . . . .
F12 F 0.2459(4) 0.3101(14) 0.2922(4) 0.114(2) Uani 1 1 d . . . . .
C13 C 0.2931(5) 0.0973(18) 0.3152(3) 0.060(2) Uani 1 1 d . . . . .


_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
I1 C5 2.089(4) . ?
I1 C10 2.063(6) . ?
S1 O0AA 1.579(4) . ?
S1 O5 1.409(4) . ?
S1 O6 1.405(4) . ?
S1 C7 1.845(6) . ?
S2 O3 1.422(4) . ?
S2 O8 1.451(7) . ?
S2 O9 1.369(5) . ?
S2 C13 1.790(7) . ?
F1 C7 1.308(7) . ?
F2 C7 1.318(7) . ?
O0AA C1 1.414(6) . ?
F0AA C7 1.310(7) . ?
F7 C13 1.320(8) . ?
F4 C13 1.295(8) . ?
C5 C2 1.382(6) . ?
C5 C3 1.391(6) . ?
C1 C3 1.449(7) . ?
C1 C10 1.318(8) . ?
C2 H2 0.9300 . ?
C2 C0AA 1.388(7) . ?
C3 C6 1.396(7) . ?
C4 H4 0.9300 . ?
C4 C0AA 1.400(7) . ?
C4 C6 1.371(7) . ?
C0AA C11 1.510(7) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
F12 C13 1.359(11) . ?

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
C10 I1 C5 82.5(2) . . ?
O0AA S1 C7 99.8(2) . . ?
O5 S1 O0AA 106.5(2) . . ?
O5 S1 C7 106.4(3) . . ?
O6 S1 O0AA 111.3(2) . . ?
O6 S1 O5 122.6(3) . . ?
O6 S1 C7 107.8(3) . . ?
O3 S2 O8 112.2(4) . . ?
O3 S2 C13 105.5(3) . . ?
O8 S2 C13 102.8(4) . . ?
O9 S2 O3 120.3(4) . . ?
O9 S2 O8 107.5(5) . . ?
O9 S2 C13 107.0(4) . . ?
C1 O0AA S1 121.3(3) . . ?
C2 C5 I1 125.7(3) . . ?
C2 C5 C3 124.1(4) . . ?
C3 C5 I1 110.2(3) . . ?
O0AA C1 C3 118.6(4) . . ?
C10 C1 O0AA 119.8(5) . . ?
C10 C1 C3 121.4(4) . . ?
C5 C2 H2 121.2 . . ?
C5 C2 C0AA 117.7(4) . . ?
C0AA C2 H2 121.2 . . ?
C5 C3 C1 115.5(4) . . ?
C5 C3 C6 117.3(4) . . ?
C6 C3 C1 127.3(4) . . ?
C0AA C4 H4 119.0 . . ?
C6 C4 H4 119.0 . . ?
C6 C4 C0AA 122.1(5) . . ?
C2 C0AA C4 119.2(4) . . ?
C2 C0AA C11 120.2(4) . . ?
C4 C0AA C11 120.6(5) . . ?
C3 C6 H6 120.1 . . ?
C4 C6 C3 119.7(4) . . ?
C4 C6 H6 120.1 . . ?
F1 C7 S1 109.9(4) . . ?
F1 C7 F2 109.7(5) . . ?
F1 C7 F0AA 109.9(6) . . ?
F2 C7 S1 107.3(4) . . ?
F0AA C7 S1 110.6(4) . . ?
F0AA C7 F2 109.4(5) . . ?
I1 C10 H10 124.7 . . ?
C1 C10 I1 110.5(4) . . ?
C1 C10 H10 124.7 . . ?
C0AA C11 H11A 109.5 . . ?
C0AA C11 H11B 109.5 . . ?
C0AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F7 C13 S2 112.3(5) . . ?
F7 C13 F12 106.9(7) . . ?
F4 C13 S2 114.2(5) . . ?
F4 C13 F7 110.5(7) . . ?
F4 C13 F12 103.8(7) . . ?
F12 C13 S2 108.5(6) . . ?

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
I1 C5 C2 C0AA 178.4(3) . . . . ?
I1 C5 C3 C1 0.9(5) . . . . ?
I1 C5 C3 C6 -178.8(4) . . . . ?
S1 O0AA C1 C3 86.7(5) . . . . ?
S1 O0AA C1 C10 -97.7(5) . . . . ?
O0AA S1 C7 F1 -62.0(5) . . . . ?
O0AA S1 C7 F2 178.8(4) . . . . ?
O0AA S1 C7 F0AA 59.5(4) . . . . ?
O0AA C1 C3 C5 174.5(4) . . . . ?
O0AA C1 C3 C6 -5.8(7) . . . . ?
O0AA C1 C10 I1 -174.9(3) . . . . ?
O5 S1 O0AA C1 -151.8(4) . . . . ?
O5 S1 C7 F1 -172.6(4) . . . . ?
O5 S1 C7 F2 68.2(4) . . . . ?
O5 S1 C7 F0AA -51.0(5) . . . . ?
O6 S1 O0AA C1 -15.8(5) . . . . ?
O6 S1 C7 F1 54.2(5) . . . . ?
O6 S1 C7 F2 -65.0(4) . . . . ?
O6 S1 C7 F0AA 175.8(4) . . . . ?
O3 S2 C13 F7 -177.2(6) . . . . ?
O3 S2 C13 F4 56.0(8) . . . . ?
O3 S2 C13 F12 -59.3(6) . . . . ?
C5 C2 C0AA C4 0.1(7) . . . . ?
C5 C2 C0AA C11 -178.3(4) . . . . ?
C5 C3 C6 C4 0.3(7) . . . . ?
C1 C3 C6 C4 -179.4(5) . . . . ?
C2 C5 C3 C1 179.1(4) . . . . ?
C2 C5 C3 C6 -0.7(7) . . . . ?
C3 C5 C2 C0AA 0.5(7) . . . . ?
C3 C1 C10 I1 0.6(7) . . . . ?
C0AA C4 C6 C3 0.3(8) . . . . ?
C6 C4 C0AA C2 -0.5(8) . . . . ?
C6 C4 C0AA C11 177.9(5) . . . . ?
C7 S1 O0AA C1 97.7(4) . . . . ?
O8 S2 C13 F7 65.2(7) . . . . ?
O8 S2 C13 F4 -61.7(7) . . . . ?
O8 S2 C13 F12 -176.9(6) . . . . ?
O9 S2 C13 F7 -48.0(8) . . . . ?
O9 S2 C13 F4 -174.8(7) . . . . ?
O9 S2 C13 F12 70.0(7) . . . . ?
C10 C1 C3 C5 -1.1(7) . . . . ?
C10 C1 C3 C6 178.6(5) . . . . ?

_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 3.886
_oxdiff_exptl_absorpt_empirical_full_min 0.559
