# Supplementary Information (SI) 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_031-007_syv144_me2co
_audit_block_doi                 10.5517/ccdc.csd.cc2k14vm
_database_code_depnum_ccdc_archive 'CCDC 2354600'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2024.122335 2024
loop_
_audit_author_name
_audit_author_address
"Mikhail V. Il'in"
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_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         'C16 H13 I N2, 2(C F3 O3 S)'
_chemical_formula_sum            'C18 H13 F6 I N2 O6 S2'
_chemical_formula_weight         658.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H12 N2 I S O3 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'
N N 0.0311 0.0180 '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                   9.9399(5)
_cell_length_b                   10.6305(5)
_cell_length_c                   11.8378(4)
_cell_angle_alpha                64.339(4)
_cell_angle_beta                 84.268(3)
_cell_angle_gamma                83.514(4)
_cell_volume                     1118.45(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3590
_cell_measurement_theta_min      4.1270
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    13.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.08
_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  0.0809
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9126
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        62.491
_diffrn_reflns_theta_max         62.491
_diffrn_reflns_theta_min         4.150
_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            HyPix3000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -46.00   0.50    3.00    --  -41.22 -48.00 147.00  114
  2  ω    -39.00  18.00   0.50    3.00    --  -41.22  48.00 -63.00  114
  3  ω     32.00  82.00   0.50    3.00    --   41.22  48.00 -63.00  100
  4  ω     65.00 112.00   0.50   12.00    --  100.00 -48.00 147.00   94
  5  ω    115.00 141.00   0.50   12.00    --  100.00  48.00 -63.00   52
  6  ω     86.00 112.00   0.50   12.00    --  100.00  48.00 -63.00   52
  7  ω    -63.00 -33.00   0.50    3.00    --  -41.22 -21.00  30.00   60
  8  ω   -100.00 -36.00   0.50    3.00    --  -41.22 -43.00-180.00  128
  9  ω   -111.00 -68.00   0.50    3.00    --  -41.22 -21.00  30.00   86
 10  ω    -96.00 -14.00   0.50    3.00    --  -41.22 138.00  30.00  164
 11  ω     14.00  41.00   0.50    3.00    --   41.22 -43.00  90.00   54
 12  ω     21.00  47.00   0.50    3.00    --   41.22 -43.00 -60.00   52
 13  ω    -19.00   7.00   0.50    3.00    --   41.22 -43.00 -60.00   52
 14  ω     36.00  62.00   0.50    3.00    --   41.22  32.00 -90.00   52
 15  ω    -15.00  39.00   0.50    3.00    --   41.22 -54.00  30.00  108
 16  ω    -21.00   9.00   0.50    3.00    --   41.22 -43.00  90.00   60
 17  ω     32.00  84.00   0.50    3.00    --   41.22-138.00 -90.00  104
 18  ω     19.00  96.00   0.50    3.00    --   41.22-138.00  30.00  154
 19  ω     -8.00  18.00   0.50    3.00    --   41.22 -48.00 147.00   52
 20  ω     30.00  56.00   0.50    3.00    --   41.22 -54.00 -30.00   52
 21  ω     78.00 104.00   0.50    3.00    --   41.22  32.00 -90.00   52
 22  ω    -16.00   9.00   0.50    3.00    --   41.22 -54.00 -30.00   50
 23  ω     40.00  89.00   0.50    3.00    --   41.22  32.00 150.00   98
 24  ω     32.00  96.00   0.50   12.00    --  100.00 -93.00  60.00  128
 25  ω     87.00 145.00   0.50   12.00    --  100.00  50.00 120.00  116
 26  ω     91.00 124.00   0.50   12.00    --  100.00  25.00   0.00   66
 27  ω     56.00 107.00   0.50   12.00    --  100.00-111.00 -30.00  102
 28  ω     37.00  92.00   0.50   12.00    --  100.00-111.00  60.00  110
 29  ω     95.00 153.00   0.50   12.00    --  100.00  42.00 -90.00  116
 30  ω     53.00  92.00   0.50   12.00    --  100.00 -25.00  90.00   78
 31  ω     72.00 108.00   0.50   12.00    --  100.00-111.00  30.00   72
 32  ω     61.00  87.00   0.50   12.00    --  100.00-133.00   0.00   52
 33  ω     53.00 109.00   0.50   12.00    --  100.00 -33.00  90.00  112
 34  ω     97.00 136.00   0.50   12.00    --  100.00  33.00 150.00   78
 35  ω     88.00 128.00   0.50   12.00    --  100.00  42.00-120.00   80
 36  ω     64.00 109.00   0.50   12.00    --  100.00-133.00 -90.00   90
 37  ω     58.00 105.00   0.50   12.00    --  100.00 -25.00 -60.00   94
 38  ω    132.00 157.00   0.50   12.00    --  100.00  25.00 -30.00   50
 39  ω    114.00 154.00   0.50   12.00    --  100.00  77.00 150.00   80
 40  ω     37.00 109.00   0.50   12.00    --  100.00 -50.00 -90.00  144
 41  ω    110.00 144.00   0.50   12.00    --  100.00   8.00  90.00   68
 42  ω     79.00 117.00   0.50   12.00    --  100.00-133.00-180.00   76
 43  ω     39.00 122.00   0.50   12.00    --  100.00 -68.00  60.00  166
 44  ω     43.00 113.00   0.50   12.00    --  100.00 -42.00  30.00  140
 45  ω     79.00 104.00   0.50   12.00    --  100.00-111.00-180.00   50
 46  ω     94.00 137.00   0.50   12.00    --  100.00  33.00  90.00   86
 47  ω     85.00 156.00   0.50   12.00    --  100.00  50.00   0.00  142
 48  ω     40.00  65.00   0.50   12.00    --  100.00 -77.00-180.00   50
 49  ω     89.00 118.00   0.50   12.00    --  100.00 -59.00-180.00   58
 50  ω     91.00 119.00   0.50   12.00    --  100.00  25.00 -30.00   56
 51  ω     37.00 104.00   0.50   12.00    --  100.00-111.00 -60.00  134
 52  ω     52.00 117.00   0.50   12.00    --  100.00-133.00 -60.00  130
 53  ω     50.00  75.00   0.50   12.00    --  100.00 178.00 -60.00   50
 54  ω    113.00 144.00   0.50   12.00    --  100.00 178.00 -60.00   62
 55  ω    128.00 154.00   0.50   12.00    --  100.00  33.00-150.00   52
 56  ω    119.00 145.00   0.50   12.00    --  100.00  17.00 120.00   52
 57  ω     44.00  73.00   0.50   12.00    --  100.00 -59.00-180.00   58
 58  ω     72.00 112.00   0.50   12.00    --  100.00 -59.00 -30.00   80
 59  ω     82.00 107.00   0.50   12.00    --  100.00-111.00  90.00   50
 60  ω     86.00 111.00   0.50   12.00    --  100.00  93.00 -90.00   50
 61  ω    130.00 155.00   0.50   12.00    --  100.00  25.00   0.00   50
 62  ω     37.00  62.00   0.50   12.00    --  100.00-111.00-180.00   50
 63  ω     75.00 100.00   0.50   12.00    --  100.00 -68.00 -30.00   50
 64  ω     34.00  85.00   0.50   12.00    --  100.00 -87.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1038513000
_diffrn_orient_matrix_UB_12      0.1110300000
_diffrn_orient_matrix_UB_13      -0.0627917000
_diffrn_orient_matrix_UB_21      0.0803758000
_diffrn_orient_matrix_UB_22      -0.0926460000
_diffrn_orient_matrix_UB_23      -0.0578083000
_diffrn_orient_matrix_UB_31      -0.0846474000
_diffrn_orient_matrix_UB_32      0.0713821000
_diffrn_orient_matrix_UB_33      -0.1167408000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2939
_reflns_number_total             3519
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.703
_refine_diff_density_min         -2.300
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1875P)²+5.5888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2881
_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. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C5)
Uanis(C10) = Uanis(C3)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C7(H7), C16(H16), C8(H8), C15(H15), C2(H2), C14(H14),
 C13(H13), C9(H9)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.40457(8) 0.21013(8) 0.72160(6) 0.0369(4) Uani 1 1 d . . . . .
S2 S 0.5609(4) 0.3370(4) 0.3707(3) 0.0429(8) Uani 1 1 d . . . . .
S1 S 0.0590(4) 0.1661(4) 0.7220(3) 0.0428(8) Uani 1 1 d . . . . .
F5 F 0.6794(9) 0.1067(9) 0.5349(7) 0.052(2) Uani 1 1 d . . . . .
F2 F -0.0158(9) 0.0036(9) 0.6287(7) 0.049(2) Uani 1 1 d . . . . .
F3 F 0.1448(10) 0.1357(9) 0.5188(8) 0.056(2) Uani 1 1 d . . . . .
F1 F -0.0605(10) 0.2244(10) 0.5171(9) 0.066(3) Uani 1 1 d . . . . .
F6 F 0.7658(10) 0.1709(10) 0.3484(8) 0.063(2) Uani 1 1 d . . . . .
F4 F 0.5783(11) 0.0777(10) 0.3967(9) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.4619(10) 0.3150(11) 0.4742(8) 0.048(3) Uani 1 1 d . . . . .
O5 O 0.5060(10) 0.3696(11) 0.2538(8) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.1793(11) 0.0733(11) 0.7752(9) 0.052(3) Uani 1 1 d . . . . .
O6 O 0.6656(11) 0.4233(10) 0.3639(8) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.0848(11) 0.3127(11) 0.6616(10) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.7018(11) 0.3636(11) 0.8295(8) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.7451(11) 0.4205(11) 0.7064(9) 0.036(2) Uani 1 1 d . . . . .
O1 O -0.0663(12) 0.1331(13) 0.7986(11) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.5939(12) 0.2903(12) 0.8425(10) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.5026(14) 0.2200(13) 0.9473(10) 0.0340(17) Uani 1 1 d . . . . .
C6 C 0.5034(14) 0.2018(13) 1.0708(11) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.5738 0.2363 1.0956 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7236(15) 0.4935(14) 0.9533(13) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.6573 0.5632 0.9056 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4022(14) 0.1336(14) 1.1574(12) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.4023 0.1250 1.2407 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5750(14) 0.3039(13) 0.7226(10) 0.0340(17) Uani 1 1 d . . . . .
C11 C 0.7656(13) 0.3798(14) 0.9270(10) 0.034(3) Uani 1 1 d . . . . .
C16 C 0.8666(13) 0.2807(14) 0.9917(10) 0.037(3) Uani 1 1 d . . . . .
H16 H 0.8965 0.2048 0.9709 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3983(14) 0.1635(13) 0.9132(10) 0.0340(17) Uani 1 1 d . . . . .
C1 C 0.8479(15) 0.5253(15) 0.6606(12) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.8108 0.6089 0.6718 0.068 Uiso 1 1 calc R U . . .
H1B H 0.8716 0.5511 0.5714 0.068 Uiso 1 1 calc R U . . .
H1C H 0.9293 0.4853 0.7084 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2990(15) 0.0767(14) 1.1255(13) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.2313 0.0287 1.1872 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9235(13) 0.2955(15) 1.0885(12) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.9926 0.2289 1.1347 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6697(14) 0.3857(13) 0.6411(12) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.6794 0.4127 0.5532 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8794(16) 0.4056(15) 1.1164(12) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.9175 0.4155 1.1824 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7796(16) 0.5026(16) 1.0488(13) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.7492 0.5782 1.0699 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2965(17) 0.0912(15) 1.0014(13) 0.048(4) Uani 1 1 d . . . . .
H9 H 0.2278 0.0531 0.9782 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0333(16) 0.1314(14) 0.5899(13) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.6502(15) 0.1664(16) 0.4152(12) 0.045(3) 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 C3 2.063(15) . ?
I1 C10 2.097(10) . ?
S2 O4 1.445(9) . ?
S2 O5 1.423(10) . ?
S2 O6 1.437(12) . ?
S2 C19 1.804(14) . ?
S1 O3 1.465(10) . ?
S1 O2 1.448(11) . ?
S1 O1 1.447(12) . ?
S1 C18 1.802(14) . ?
F5 C19 1.326(15) . ?
F2 C18 1.363(17) . ?
F3 C18 1.316(18) . ?
F1 C18 1.343(16) . ?
F6 C19 1.322(17) . ?
F4 C19 1.346(19) . ?
N1 N2 1.358(14) . ?
N1 C4 1.353(17) . ?
N1 C11 1.452(16) . ?
N2 C1 1.484(19) . ?
N2 C2 1.313(17) . ?
C4 C5 1.430(17) . ?
C4 C3 1.394(17) . ?
C5 C6 1.390(17) . ?
C5 C10 1.43(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(19) . ?
C12 C13 1.352(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C3 C2 1.36(2) . ?
C11 C16 1.386(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(19) . ?
C10 C9 1.41(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.36(2) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C9 H9 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
C3 I1 C10 80.9(5) . . ?
O4 S2 C19 103.0(6) . . ?
O5 S2 O4 115.0(6) . . ?
O5 S2 O6 114.7(6) . . ?
O5 S2 C19 105.4(7) . . ?
O6 S2 O4 113.7(6) . . ?
O6 S2 C19 103.0(7) . . ?
O3 S1 C18 102.8(6) . . ?
O2 S1 O3 113.3(7) . . ?
O2 S1 O1 115.8(7) . . ?
O2 S1 C18 102.0(7) . . ?
O1 S1 O3 116.1(7) . . ?
O1 S1 C18 104.3(7) . . ?
N2 N1 C4 108.2(10) . . ?
N2 N1 C11 123.9(11) . . ?
C4 N1 C11 127.8(10) . . ?
N1 N2 C1 120.1(11) . . ?
C2 N2 N1 110.2(11) . . ?
C2 N2 C1 128.8(11) . . ?
N1 C4 C5 132.3(10) . . ?
N1 C4 C3 105.6(11) . . ?
C3 C4 C5 121.9(12) . . ?
C6 C5 C4 129.4(13) . . ?
C6 C5 C10 118.9(12) . . ?
C10 C5 C4 111.7(9) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(13) . . ?
C7 C6 H6 120.0 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.1(12) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(13) . . ?
C8 C7 H7 119.2 . . ?
C4 C3 I1 111.2(10) . . ?
C2 C3 I1 140.0(9) . . ?
C2 C3 C4 108.6(13) . . ?
C12 C11 N1 119.2(11) . . ?
C16 C11 N1 119.0(12) . . ?
C16 C11 C12 121.8(12) . . ?
C11 C16 H16 120.9 . . ?
C11 C16 C15 118.2(13) . . ?
C15 C16 H16 120.9 . . ?
C5 C10 I1 114.2(9) . . ?
C9 C10 I1 124.3(10) . . ?
C9 C10 C5 121.3(11) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(14) . . ?
C9 C8 H8 120.2 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(12) . . ?
C14 C15 H15 120.0 . . ?
N2 C2 C3 107.3(12) . . ?
N2 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 119.9(12) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 122.1(13) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C10 C9 C8 118.2(14) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
F2 C18 S1 110.9(9) . . ?
F3 C18 S1 112.8(10) . . ?
F3 C18 F2 108.4(11) . . ?
F3 C18 F1 107.7(12) . . ?
F1 C18 S1 111.0(10) . . ?
F1 C18 F2 105.6(12) . . ?
F5 C19 S2 112.5(10) . . ?
F5 C19 F4 107.1(12) . . ?
F6 C19 S2 112.4(10) . . ?
F6 C19 F5 107.0(11) . . ?
F6 C19 F4 105.3(12) . . ?
F4 C19 S2 112.1(10) . . ?

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 C3 C2 N2 173.3(11) . . . . ?
I1 C10 C9 C8 -175.0(9) . . . . ?
O4 S2 C19 F5 -43.9(13) . . . . ?
O4 S2 C19 F6 -164.7(10) . . . . ?
O4 S2 C19 F4 76.9(11) . . . . ?
O5 S2 C19 F5 -164.8(11) . . . . ?
O5 S2 C19 F6 74.4(12) . . . . ?
O5 S2 C19 F4 -44.0(12) . . . . ?
O3 S1 C18 F2 73.0(11) . . . . ?
O3 S1 C18 F3 -48.9(11) . . . . ?
O3 S1 C18 F1 -169.9(10) . . . . ?
O6 S2 C19 F5 74.6(12) . . . . ?
O6 S2 C19 F6 -46.2(11) . . . . ?
O6 S2 C19 F4 -164.6(10) . . . . ?
O2 S1 C18 F2 -169.5(9) . . . . ?
O2 S1 C18 F3 68.7(11) . . . . ?
O2 S1 C18 F1 -52.3(12) . . . . ?
N1 N2 C2 C3 -0.2(14) . . . . ?
N1 C4 C5 C6 -3(2) . . . . ?
N1 C4 C5 C10 176.5(12) . . . . ?
N1 C4 C3 I1 -175.8(7) . . . . ?
N1 C4 C3 C2 -0.9(14) . . . . ?
N1 C11 C16 C15 -177.7(12) . . . . ?
N2 N1 C4 C5 -174.0(12) . . . . ?
N2 N1 C4 C3 0.8(13) . . . . ?
N2 N1 C11 C12 88.6(15) . . . . ?
N2 N1 C11 C16 -91.7(14) . . . . ?
O1 S1 C18 F2 -48.6(11) . . . . ?
O1 S1 C18 F3 -170.5(10) . . . . ?
O1 S1 C18 F1 68.5(12) . . . . ?
C4 N1 N2 C1 170.1(10) . . . . ?
C4 N1 N2 C2 -0.4(13) . . . . ?
C4 N1 C11 C12 -92.6(16) . . . . ?
C4 N1 C11 C16 87.1(15) . . . . ?
C4 C5 C6 C7 177.9(12) . . . . ?
C4 C5 C10 I1 -3.3(12) . . . . ?
C4 C5 C10 C9 -179.3(11) . . . . ?
C4 C3 C2 N2 0.7(14) . . . . ?
C5 C4 C3 I1 -0.4(15) . . . . ?
C5 C4 C3 C2 174.6(10) . . . . ?
C5 C6 C7 C8 2.3(19) . . . . ?
C5 C10 C9 C8 0.6(18) . . . . ?
C6 C5 C10 I1 176.5(9) . . . . ?
C6 C5 C10 C9 0.5(17) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C12 C11 C16 C15 2.0(19) . . . . ?
C7 C8 C9 C10 -0.3(19) . . . . ?
C3 C4 C5 C6 -177.3(12) . . . . ?
C3 C4 C5 C10 2.5(16) . . . . ?
C11 N1 N2 C1 -10.9(17) . . . . ?
C11 N1 N2 C2 178.7(11) . . . . ?
C11 N1 C4 C5 7(2) . . . . ?
C11 N1 C4 C3 -178.2(11) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C11 C16 C15 C14 0(2) . . . . ?
C16 C15 C14 C13 0(2) . . . . ?
C10 C5 C6 C7 -1.9(18) . . . . ?
C1 N2 C2 C3 -169.6(12) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C13 C12 C11 N1 176.7(13) . . . . ?
C13 C12 C11 C16 -3(2) . . . . ?

_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 3.973
_oxdiff_exptl_absorpt_empirical_full_min 0.245
