# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_031-015_aas052
_database_code_depnum_ccdc_archive 'CCDC 2361448'
loop_
_audit_author_name
_audit_author_address
"mikhail il'in"
;spbsu
Russia
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_031-015_aas052      
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        4.1 Note  
RESPONSE: This effect arises from a combination of the F atoms and 
possible deficiencies in the absorption model (possibly due to crystal length).
;
_vrf_PLAT971_031-015_aas052      
;
PROBLEM: Check Calcd Resid. Dens.  1.21Ang From I1              3.12 eA-3  
RESPONSE: Residual density near heavy atom.
;
# end Validation Reply Form
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H10 I), 2(C F3 O3 S), C12 H24 O6'
_chemical_formula_sum            'C38 H44 F6 I2 O12 S2'
_chemical_formula_weight         1124.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H34 O9 S I F3'
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      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                   9.5421(2)
_cell_length_b                   9.8378(2)
_cell_length_c                   12.7043(2)
_cell_angle_alpha                89.682(2)
_cell_angle_beta                 88.449(2)
_cell_angle_gamma                63.993(2)
_cell_volume                     1071.41(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9340
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    13.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
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    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.480
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  15.00   0.50    0.30    --  -47.38  65.00 -25.00  130
  2  ω   -115.00 -53.00   0.50    0.30    --  -47.38 -65.00-161.00  124
  3  ω     -3.00  64.00   0.50    0.30    --   47.38 -65.00-161.00  134
  4  ω     49.00 119.00   0.50    0.30    --   47.38  65.00 -25.00  140
  5  ω   -169.00 -97.00   0.50    1.20    -- -106.00 -65.00-161.00  144
  6  ω    -76.00 -34.00   0.50    1.20    -- -106.00  65.00 -25.00   84
  7  ω     96.00 177.00   0.50    1.20    --  113.25  65.00 -25.00  162
  8  ω     42.00  76.00   0.50    1.20    --  113.25 -65.00-161.00   68
  9  ω     13.00  93.00   0.50    0.30    --   47.38-125.00-150.00  160
 10  ω     74.00 119.00   0.50    0.30    --   47.38 125.00-180.00   90
 11  ω     22.00  92.00   0.50    0.30    --   47.38-125.00  60.00  140
 12  ω    -77.00 -34.00   0.50    1.20    -- -106.00  77.00 150.00   86
 13  ω   -106.00 -79.00   0.50    1.20    -- -106.00 125.00  60.00   54
 14  ω    -86.00 -60.00   0.50    1.20    -- -106.00 145.00 103.91   52
 15  ω   -132.00 -75.00   0.50    1.20    -- -106.00 154.00 166.66  114
 16  ω   -125.00 -88.00   0.50    1.20    -- -106.00 145.00 103.91   74
 17  ω    -75.00 -45.00   0.50    1.20    -- -106.00 142.00-103.64   60
 18  ω   -124.00 -87.00   0.50    1.20    -- -106.00 142.00-103.64   74
 19  ω   -115.00 -83.00   0.50    1.20    -- -106.00 -94.00 -60.00   64
 20  ω    -69.00 -33.00   0.50    1.20    -- -106.00  61.00 120.00   72
 21  ω   -125.00 -52.00   0.50    1.20    -- -106.00 143.00 -67.37  146
 22  ω   -112.00 -53.00   0.50    1.20    -- -106.00 125.00   0.00  118
 23  ω   -176.00-125.00   0.50    1.20    -- -106.00 -94.00 -60.00  102
 24  ω   -120.00 -51.00   0.50    1.20    -- -106.00 136.00-152.10  138
 25  ω     42.00  70.00   0.50    1.20    --  113.25 -61.00 120.00   56
 26  ω     69.00  94.00   0.50    1.20    --  113.25 -77.00   0.00   50
 27  ω     51.00 102.00   0.50    1.20    --  113.25-125.00-120.00  102
 28  ω     81.00 106.00   0.50    1.20    --  113.25 -94.00 150.00   50
 29  ω     57.00  82.00   0.50    1.20    --  113.25-125.00  30.00   50
 30  ω     45.00  80.00   0.50    1.20    --  113.25 -94.00-180.00   70
 31  ω    110.00 178.00   0.50    1.20    --  113.25  61.00   0.00  136
 32  ω    134.00 160.00   0.50    1.20    --  113.25  30.00 150.00   52
 33  ω    120.00 176.00   0.50    1.20    --  113.25  61.00 -90.00  112
 34  ω    101.00 158.00   0.50    1.20    --  113.25  45.00 120.00  114
 35  ω     46.00  86.00   0.50    1.20    --  113.25 -94.00  90.00   80
 36  ω     42.00  67.00   0.50    1.20    --  113.25 -61.00-120.00   50
 37  ω    114.00 171.00   0.50    1.20    --  113.25  15.00  60.00  114
 38  ω     92.00 134.00   0.50    1.20    --  113.25-157.00-171.62   84
 39  ω    119.00 178.00   0.50    1.20    --  113.25  45.00-120.00  118
 40  ω     45.00  95.00   0.50    1.20    --  113.25 -94.00 -60.00  100
 41  ω     65.00 108.00   0.50    1.20    --  113.25-125.00  60.00   86
;
_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      0.0714369000
_diffrn_orient_matrix_UB_12      0.1130577000
_diffrn_orient_matrix_UB_13      0.0047925000
_diffrn_orient_matrix_UB_21      -0.1151271000
_diffrn_orient_matrix_UB_22      0.0855486000
_diffrn_orient_matrix_UB_23      0.0906657000
_diffrn_orient_matrix_UB_31      0.1180563000
_diffrn_orient_matrix_UB_32      -0.1012919000
_diffrn_orient_matrix_UB_33      0.0804545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3227
_reflns_number_total             3403
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.11
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.147
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.083
_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)+(0.0870P)²+3.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C5)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C16(H16A,H16B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,
 H17B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C2(H2), C6(H6), C11(H11), C10(H10), C9(H9), C3(H3), C4(H4),
 C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.02085(4) 0.60414(4) 0.66558(3) 0.02275(19) Uani 1 1 d . . . . .
S1 S 0.57664(18) 0.07273(18) 0.76995(12) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.2411(5) 0.2652(5) 0.5226(3) 0.0277(10) Uani 1 1 d . . . . .
O1 O 0.0319(5) 0.7760(5) 0.4942(3) 0.0289(10) Uani 1 1 d . . . . .
O2 O 0.2563(5) 0.4950(5) 0.3917(4) 0.0304(10) Uani 1 1 d . . . . .
F1 F 0.6096(10) 0.2636(7) 0.8992(5) 0.088(2) Uani 1 1 d . . . . .
C7 C 0.1371(8) 0.6738(8) 0.7302(5) 0.0262(14) Uani 1 1 d . . . . .
C18 C -0.0861(9) 0.8551(8) 0.4215(5) 0.0324(15) Uani 1 1 d . . . . .
H18A H -0.0630 0.7972 0.3546 0.039 Uiso 1 1 calc R U . . .
H18B H -0.0880 0.9547 0.4064 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3821(8) 0.2525(8) 0.4731(5) 0.0324(16) Uani 1 1 d . . . . .
H16A H 0.3955 0.2056 0.4025 0.039 Uiso 1 1 calc R U . . .
H16B H 0.4723 0.1879 0.5157 0.039 Uiso 1 1 calc R U . . .
C1 C -0.0460(9) 0.4941(8) 0.8022(5) 0.0292(15) Uani 1 1 d . . . . .
C13 C 0.1852(8) 0.7513(8) 0.4598(5) 0.0311(15) Uani 1 1 d . . . . .
H13A H 0.2555 0.7154 0.5202 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1820 0.8490 0.4369 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2889(8) 0.5674(9) 0.7504(5) 0.0338(16) Uani 1 1 d . . . . .
H12 H 0.3210 0.4629 0.7372 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2527(9) 0.6381(8) 0.3706(6) 0.0327(15) Uani 1 1 d . . . . .
H14A H 0.1905 0.6806 0.3072 0.039 Uiso 1 1 calc R U . . .
H14B H 0.3604 0.6238 0.3543 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0837(9) 0.8267(8) 0.7504(5) 0.0342(16) Uani 1 1 d . . . . .
H8 H -0.0210 0.8969 0.7380 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2415(8) 0.1229(7) 0.5348(5) 0.0322(16) Uani 1 1 d . . . . .
H17A H 0.3244 0.0601 0.5833 0.039 Uiso 1 1 calc R U . . .
H17B H 0.2625 0.0702 0.4659 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3739(8) 0.4065(9) 0.4633(6) 0.0347(16) Uani 1 1 d . . . . .
H15A H 0.3501 0.4566 0.5332 0.042 Uiso 1 1 calc R U . . .
H15B H 0.4762 0.3986 0.4378 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6115(10) 0.1304(9) 0.8984(6) 0.0374(17) Uani 1 1 d . . . . .
C2 C -0.1861(10) 0.5649(10) 0.8597(6) 0.0418(18) Uani 1 1 d . . . . .
H2 H -0.2657 0.6603 0.8401 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0735(11) 0.3576(9) 0.8285(6) 0.0427(19) Uani 1 1 d . . . . .
H6 H 0.1680 0.3135 0.7878 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3929(10) 0.6182(13) 0.7906(6) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.4968 0.5480 0.8054 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3438(11) 0.7714(14) 0.8089(6) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.4154 0.8057 0.8344 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1935(12) 0.8737(11) 0.7906(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.1618 0.9779 0.8050 0.058 Uiso 1 1 calc R U . . .
F2 F 0.4986(14) 0.1522(16) 0.9646(6) 0.160(6) Uani 1 1 d . . . . .
F3 F 0.7310(13) 0.0373(9) 0.9400(6) 0.156(5) Uani 1 1 d . . . . .
C3 C -0.2022(15) 0.4862(16) 0.9483(7) 0.073(4) Uani 1 1 d . . . . .
H3 H -0.2957 0.5275 0.9901 0.087 Uiso 1 1 calc R U . . .
O5 O 0.7068(12) 0.0616(15) 0.7109(6) 0.109(4) Uani 1 1 d . . . . .
O6 O 0.583(2) -0.0679(14) 0.7855(7) 0.153(6) Uani 1 1 d . . . . .
C4 C -0.0807(18) 0.3471(14) 0.9750(7) 0.075(3) Uani 1 1 d . . . . .
H4 H -0.0921 0.2951 1.0353 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0492(18) 0.2874(14) 0.9177(7) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.1295 0.1927 0.9380 0.090 Uiso 1 1 calc R U . . .
O4 O 0.4467(14) 0.1917(15) 0.7367(10) 0.195(9) 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 C7 2.096(6) . ?
I1 C1 2.104(6) . ?
S1 C19 1.816(7) . ?
S1 O5 1.396(8) . ?
S1 O6 1.369(9) . ?
S1 O4 1.354(9) . ?
O3 C16 1.425(9) . ?
O3 C17 1.406(8) . ?
O1 C18 1.416(8) . ?
O1 C13 1.431(9) . ?
O2 C14 1.418(9) . ?
O2 C15 1.426(9) . ?
F1 C19 1.303(10) . ?
C7 C12 1.396(10) . ?
C7 C8 1.383(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.493(11) 2_566 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.486(11) . ?
C1 C2 1.393(12) . ?
C1 C6 1.374(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.401(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.424(12) . ?
C17 C18 1.493(11) 2_566 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 F2 1.290(11) . ?
C19 F3 1.237(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(15) . ?
C10 H10 0.9500 . ?
C10 C9 1.369(14) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.31(2) . ?
C5 H5 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
C7 I1 C1 95.2(2) . . ?
O5 S1 C19 102.2(5) . . ?
O6 S1 C19 104.8(5) . . ?
O6 S1 O5 110.3(8) . . ?
O4 S1 C19 104.7(4) . . ?
O4 S1 O5 110.0(10) . . ?
O4 S1 O6 122.6(11) . . ?
C17 O3 C16 111.5(5) . . ?
C18 O1 C13 114.4(5) . . ?
C14 O2 C15 113.4(5) . . ?
C12 C7 I1 119.9(5) . . ?
C8 C7 I1 117.1(5) . . ?
C8 C7 C12 123.0(7) . . ?
O1 C18 H18A 109.6 . . ?
O1 C18 H18B 109.6 . . ?
O1 C18 C17 110.3(5) . 2_566 ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 2_566 . ?
C17 C18 H18B 109.6 2_566 . ?
O3 C16 H16A 110.0 . . ?
O3 C16 H16B 110.0 . . ?
O3 C16 C15 108.6(5) . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C2 C1 I1 117.0(6) . . ?
C6 C1 I1 118.9(6) . . ?
C6 C1 C2 124.1(7) . . ?
O1 C13 H13A 108.8 . . ?
O1 C13 H13B 108.8 . . ?
O1 C13 C14 114.0(6) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C7 C12 H12 120.7 . . ?
C7 C12 C11 118.5(8) . . ?
C11 C12 H12 120.7 . . ?
O2 C14 C13 114.3(6) . . ?
O2 C14 H14A 108.7 . . ?
O2 C14 H14B 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C7 C8 H8 121.6 . . ?
C7 C8 C9 116.7(7) . . ?
C9 C8 H8 121.6 . . ?
O3 C17 C18 108.8(5) . 2_566 ?
O3 C17 H17A 109.9 . . ?
O3 C17 H17B 109.9 . . ?
C18 C17 H17A 109.9 2_566 . ?
C18 C17 H17B 109.9 2_566 . ?
H17A C17 H17B 108.3 . . ?
O2 C15 C16 110.5(5) . . ?
O2 C15 H15A 109.6 . . ?
O2 C15 H15B 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
F1 C19 S1 113.7(5) . . ?
F2 C19 S1 111.6(6) . . ?
F2 C19 F1 100.5(9) . . ?
F3 C19 S1 114.2(6) . . ?
F3 C19 F1 109.9(9) . . ?
F3 C19 F2 105.8(10) . . ?
C1 C2 H2 122.1 . . ?
C1 C2 C3 115.8(9) . . ?
C3 C2 H2 122.1 . . ?
C1 C6 H6 121.7 . . ?
C1 C6 C5 116.6(10) . . ?
C5 C6 H6 121.7 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(8) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.4(12) . . ?
C4 C5 H5 118.8 . . ?

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 C7 C12 C11 178.1(5) . . . . ?
I1 C7 C8 C9 -177.8(5) . . . . ?
I1 C1 C2 C3 177.7(5) . . . . ?
I1 C1 C6 C5 -178.1(6) . . . . ?
O3 C16 C15 O2 -66.7(7) . . . . ?
O1 C13 C14 O2 -55.4(8) . . . . ?
C7 C12 C11 C10 -0.3(11) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C18 O1 C13 C14 -70.2(8) . . . . ?
C16 O3 C17 C18 -175.2(5) . . . 2_566 ?
C1 C2 C3 C4 1.1(11) . . . . ?
C1 C6 C5 C4 -0.1(12) . . . . ?
C13 O1 C18 C17 -179.2(5) . . . 2_566 ?
C12 C7 C8 C9 2.0(10) . . . . ?
C12 C11 C10 C9 1.7(12) . . . . ?
C14 O2 C15 C16 -174.1(6) . . . . ?
C8 C7 C12 C11 -1.6(10) . . . . ?
C17 O3 C16 C15 -179.7(5) . . . . ?
C15 O2 C14 C13 -73.8(7) . . . . ?
C2 C1 C6 C5 0.8(11) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C6 C1 C2 C3 -1.3(11) . . . . ?
C11 C10 C9 C8 -1.2(12) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
O5 S1 C19 F1 64.9(9) . . . . ?
O5 S1 C19 F2 177.7(10) . . . . ?
O5 S1 C19 F3 -62.4(11) . . . . ?
O6 S1 C19 F1 179.9(10) . . . . ?
O6 S1 C19 F2 -67.3(12) . . . . ?
O6 S1 C19 F3 52.7(12) . . . . ?
O4 S1 C19 F1 -49.9(12) . . . . ?
O4 S1 C19 F2 62.9(13) . . . . ?
O4 S1 C19 F3 -177.1(13) . . . . ?

_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 2.619
_oxdiff_exptl_absorpt_empirical_full_min 0.380
