# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20211112
_database_code_depnum_ccdc_archive 'CCDC 2156050'
loop_
_audit_author_name
_audit_author_address
'Shangfeng Ren'
;jiangxi university of science and technology
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H9 I N2 O S'
_chemical_formula_sum            'C16 H9 I N2 O S'
_chemical_formula_weight         404.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   19.9343(14)
_cell_length_b                   7.2169(5)
_cell_length_c                   20.7700(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.434(7)
_cell_angle_gamma                90
_cell_volume                     2893.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.8430
_cell_measurement_theta_min      3.4940
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  48.00   1.00    3.31    --   16.20 -99.00-120.00   44
  2  ω     48.00  83.00   1.00    3.31    --   16.20  57.00 -90.00   35
  3  ω    -46.00  85.00   1.00    3.31    --   16.20   0.00 -90.00  131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212653000
_diffrn_orient_matrix_UB_12      -0.0477529000
_diffrn_orient_matrix_UB_13      -0.0274576000
_diffrn_orient_matrix_UB_21      -0.0294899000
_diffrn_orient_matrix_UB_22      0.0188793000
_diffrn_orient_matrix_UB_23      0.0122685000
_diffrn_orient_matrix_UB_31      -0.0055040000
_diffrn_orient_matrix_UB_32      0.0837062000
_diffrn_orient_matrix_UB_33      -0.0184178000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4708
_reflns_number_total             6791
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00255(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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 0.47281(2) 0.66138(5) 0.36715(2) 0.05465(12) Uani 1 1 d . . . . .
S1 S 0.46784(7) 0.66581(19) 0.05497(6) 0.0569(4) Uani 1 1 d . . . . .
O1 O 0.59152(16) 0.6655(5) 0.29120(17) 0.0622(10) Uani 1 1 d . . . . .
N1 N 0.40912(17) 0.6781(4) 0.15238(16) 0.0331(8) Uani 1 1 d . . . . .
N2 N 0.5333(2) 0.6644(5) 0.1821(2) 0.0497(10) Uani 1 1 d . . . . .
C1 C 0.3779(2) 0.6798(6) 0.0370(2) 0.0444(11) Uani 1 1 d . . . . .
C2 C 0.3327(3) 0.6881(7) -0.0256(2) 0.0579(14) Uani 1 1 d . . . . .
H2 H 0.349488 0.683929 -0.063487 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2628(3) 0.7024(7) -0.0309(2) 0.0580(14) Uani 1 1 d . . . . .
H3 H 0.232163 0.707714 -0.072728 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2374(3) 0.7091(7) 0.0252(2) 0.0534(13) Uani 1 1 d . . . . .
H4 H 0.189992 0.718184 0.020942 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2827(2) 0.7024(6) 0.0879(2) 0.0480(12) Uani 1 1 d . . . . .
H5 H 0.265659 0.708323 0.125693 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3526(2) 0.6869(5) 0.0942(2) 0.0372(10) Uani 1 1 d . . . . .
C7 C 0.4071(2) 0.6758(5) 0.2196(2) 0.0357(9) Uani 1 1 d . . . . .
C8 C 0.4688(2) 0.6714(5) 0.2657(2) 0.0363(10) Uani 1 1 d . . . . .
C9 C 0.5356(2) 0.6676(6) 0.2492(2) 0.0435(11) Uani 1 1 d . . . . .
C10 C 0.4737(2) 0.6697(6) 0.1401(2) 0.0421(11) Uani 1 1 d . . . . .
C11 C 0.3399(2) 0.6741(6) 0.2379(2) 0.0370(10) Uani 1 1 d . . . . .
C12 C 0.3068(2) 0.5081(7) 0.2418(2) 0.0482(11) Uani 1 1 d . . . . .
H12 H 0.325437 0.398367 0.230305 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2465(3) 0.5043(8) 0.2625(2) 0.0571(13) Uani 1 1 d . . . . .
H13 H 0.224091 0.392142 0.264406 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2192(3) 0.6648(8) 0.2802(3) 0.0601(14) Uani 1 1 d . . . . .
H14 H 0.179090 0.661537 0.295375 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2513(3) 0.8300(8) 0.2757(3) 0.0614(14) Uani 1 1 d . . . . .
H15 H 0.232028 0.939369 0.286609 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3122(2) 0.8364(7) 0.2548(2) 0.0486(12) Uani 1 1 d . . . . .
H16 H 0.334132 0.949037 0.252289 0.058 Uiso 1 1 calc R U . . .
I2 I 1.08887(2) 0.79469(4) 0.61498(2) 0.04652(11) Uani 1 1 d . . . . .
S2 S 0.80080(8) 0.6863(2) 0.39009(6) 0.0659(4) Uani 1 1 d . . . . .
O2 O 1.0562(2) 0.7176(5) 0.45927(16) 0.0635(10) Uani 1 1 d . . . . .
N3 N 0.87383(19) 0.7234(5) 0.51092(16) 0.0366(8) Uani 1 1 d . . . . .
N4 N 0.9382(2) 0.7061(5) 0.42835(17) 0.0501(10) Uani 1 1 d . . . . .
C17 C 0.7577(3) 0.6957(6) 0.4531(2) 0.0496(12) Uani 1 1 d . . . . .
C18 C 0.6869(3) 0.6836(7) 0.4455(3) 0.0629(15) Uani 1 1 d . . . . .
H18 H 0.656920 0.673535 0.403433 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6617(3) 0.6869(7) 0.5014(3) 0.0660(15) Uani 1 1 d . . . . .
H19 H 0.614158 0.679249 0.496924 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7060(3) 0.7014(8) 0.5642(3) 0.0637(15) Uani 1 1 d . . . . .
H20 H 0.687993 0.702539 0.601396 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7777(3) 0.7144(7) 0.5721(2) 0.0524(12) Uani 1 1 d . . . . .
H21 H 0.807534 0.724243 0.614267 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8032(2) 0.7124(6) 0.5160(2) 0.0418(11) Uani 1 1 d . . . . .
C23 C 0.9346(2) 0.7509(5) 0.56084(18) 0.0324(9) Uani 1 1 d . . . . .
C24 C 0.9956(2) 0.7538(5) 0.54337(19) 0.0349(10) Uani 1 1 d . . . . .
C25 C 1.0007(3) 0.7233(6) 0.4745(2) 0.0442(11) Uani 1 1 d . . . . .
C26 C 0.8806(3) 0.7052(6) 0.4467(2) 0.0435(11) Uani 1 1 d . . . . .
C27 C 0.9293(2) 0.7746(6) 0.62972(18) 0.0351(9) Uani 1 1 d . . . . .
C28 C 0.9351(2) 0.6221(7) 0.6703(2) 0.0489(12) Uani 1 1 d . . . . .
H28 H 0.942856 0.504776 0.655139 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9289(3) 0.6491(10) 0.7353(2) 0.0733(19) Uani 1 1 d . . . . .
H29 H 0.931749 0.547438 0.763338 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9190(3) 0.8197(12) 0.7582(2) 0.078(2) Uani 1 1 d . . . . .
H30 H 0.915299 0.834475 0.801696 0.094 Uiso 1 1 calc R U . . .
C31 C 0.9144(3) 0.9698(9) 0.7177(3) 0.0690(17) Uani 1 1 d . . . . .
H31 H 0.907656 1.086694 0.733893 0.083 Uiso 1 1 calc R U . . .
C32 C 0.9195(2) 0.9514(7) 0.6524(2) 0.0460(11) Uani 1 1 d . . . . .
H32 H 0.916406 1.054130 0.624746 0.055 Uiso 1 1 calc R U . . .


_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 C8 2.089(4) . ?
S1 C1 1.740(5) . ?
S1 C10 1.744(5) . ?
O1 C9 1.232(5) . ?
N1 C6 1.433(5) . ?
N1 C7 1.406(5) . ?
N1 C10 1.375(5) . ?
N2 C9 1.384(6) . ?
N2 C10 1.287(6) . ?
C1 C2 1.386(7) . ?
C1 C6 1.402(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(6) . ?
C7 C8 1.359(6) . ?
C7 C11 1.482(5) . ?
C8 C9 1.456(6) . ?
C11 C12 1.379(6) . ?
C11 C16 1.377(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(6) . ?
C16 H16 0.9300 . ?
I2 C24 2.092(4) . ?
S2 C17 1.736(5) . ?
S2 C26 1.731(5) . ?
O2 C25 1.226(5) . ?
N3 C22 1.439(6) . ?
N3 C23 1.398(5) . ?
N3 C26 1.380(5) . ?
N4 C25 1.374(6) . ?
N4 C26 1.298(6) . ?
C17 C18 1.385(7) . ?
C17 C22 1.398(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.401(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(6) . ?
C23 C24 1.353(6) . ?
C23 C27 1.470(5) . ?
C24 C25 1.476(5) . ?
C27 C28 1.374(6) . ?
C27 C32 1.391(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(6) . ?
C32 H32 0.9300 . ?

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
C1 S1 C10 91.2(2) . . ?
C7 N1 C6 128.8(3) . . ?
C10 N1 C6 114.9(3) . . ?
C10 N1 C7 116.3(4) . . ?
C10 N2 C9 118.3(4) . . ?
C2 C1 S1 126.7(4) . . ?
C2 C1 C6 120.4(4) . . ?
C6 C1 S1 112.9(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 109.9(4) . . ?
C5 C6 N1 130.5(4) . . ?
C5 C6 C1 119.6(4) . . ?
N1 C7 C11 120.5(4) . . ?
C8 C7 N1 117.1(4) . . ?
C8 C7 C11 122.4(4) . . ?
C7 C8 I1 120.9(3) . . ?
C7 C8 C9 123.7(4) . . ?
C9 C8 I1 115.4(3) . . ?
O1 C9 N2 120.6(4) . . ?
O1 C9 C8 123.6(4) . . ?
N2 C9 C8 115.8(4) . . ?
N1 C10 S1 111.0(3) . . ?
N2 C10 S1 120.2(3) . . ?
N2 C10 N1 128.7(4) . . ?
C12 C11 C7 119.8(4) . . ?
C16 C11 C7 120.2(4) . . ?
C16 C11 C12 119.9(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.2(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C26 S2 C17 91.6(2) . . ?
C23 N3 C22 129.4(3) . . ?
C26 N3 C22 113.5(4) . . ?
C26 N3 C23 117.1(4) . . ?
C26 N4 C25 120.7(4) . . ?
C18 C17 S2 126.4(4) . . ?
C18 C17 C22 121.2(5) . . ?
C22 C17 S2 112.4(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(5) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 N3 110.7(4) . . ?
C21 C22 N3 129.3(4) . . ?
C21 C22 C17 120.0(5) . . ?
N3 C23 C27 118.6(4) . . ?
C24 C23 N3 118.3(3) . . ?
C24 C23 C27 123.1(4) . . ?
C23 C24 I2 120.7(3) . . ?
C23 C24 C25 122.7(4) . . ?
C25 C24 I2 116.6(3) . . ?
O2 C25 N4 122.5(4) . . ?
O2 C25 C24 122.6(5) . . ?
N4 C25 C24 114.9(4) . . ?
N3 C26 S2 111.7(4) . . ?
N4 C26 S2 122.2(3) . . ?
N4 C26 N3 126.1(4) . . ?
C28 C27 C23 119.3(4) . . ?
C28 C27 C32 121.6(4) . . ?
C32 C27 C23 119.1(4) . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.8(5) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(6) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 117.9(5) . . ?
C27 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?

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 C8 C9 O1 -2.5(6) . . . . ?
I1 C8 C9 N2 176.7(3) . . . . ?
S1 C1 C2 C3 -178.7(4) . . . . ?
S1 C1 C6 N1 -0.8(5) . . . . ?
S1 C1 C6 C5 178.6(3) . . . . ?
N1 C7 C8 I1 -178.6(3) . . . . ?
N1 C7 C8 C9 -0.5(6) . . . . ?
N1 C7 C11 C12 86.0(5) . . . . ?
N1 C7 C11 C16 -97.7(5) . . . . ?
C1 S1 C10 N1 1.0(3) . . . . ?
C1 S1 C10 N2 -179.2(4) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C1 C6 N1 -179.4(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 N1 179.7(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C6 N1 C7 C8 -178.4(4) . . . . ?
C6 N1 C7 C11 2.9(6) . . . . ?
C6 N1 C10 S1 -1.7(4) . . . . ?
C6 N1 C10 N2 178.5(4) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C7 N1 C6 C1 -178.0(4) . . . . ?
C7 N1 C6 C5 2.8(7) . . . . ?
C7 N1 C10 S1 178.0(3) . . . . ?
C7 N1 C10 N2 -1.8(7) . . . . ?
C7 C8 C9 O1 179.3(4) . . . . ?
C7 C8 C9 N2 -1.4(6) . . . . ?
C7 C11 C12 C13 176.3(4) . . . . ?
C7 C11 C16 C15 -176.2(4) . . . . ?
C8 C7 C11 C12 -92.7(5) . . . . ?
C8 C7 C11 C16 83.7(5) . . . . ?
C9 N2 C10 S1 -180.0(3) . . . . ?
C9 N2 C10 N1 -0.2(7) . . . . ?
C10 S1 C1 C2 178.4(5) . . . . ?
C10 S1 C1 C6 -0.1(4) . . . . ?
C10 N1 C6 C1 1.6(5) . . . . ?
C10 N1 C6 C5 -177.7(4) . . . . ?
C10 N1 C7 C8 2.0(5) . . . . ?
C10 N1 C7 C11 -176.7(4) . . . . ?
C10 N2 C9 O1 -178.9(4) . . . . ?
C10 N2 C9 C8 1.8(6) . . . . ?
C11 C7 C8 I1 0.1(6) . . . . ?
C11 C7 C8 C9 178.2(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
C14 C15 C16 C11 0.8(8) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
I2 C24 C25 O2 1.6(6) . . . . ?
I2 C24 C25 N4 -177.0(3) . . . . ?
S2 C17 C18 C19 177.6(4) . . . . ?
S2 C17 C22 N3 1.9(5) . . . . ?
S2 C17 C22 C21 -177.4(4) . . . . ?
N3 C23 C24 I2 179.9(3) . . . . ?
N3 C23 C24 C25 -1.9(6) . . . . ?
N3 C23 C27 C28 92.3(5) . . . . ?
N3 C23 C27 C32 -88.4(5) . . . . ?
C17 S2 C26 N3 -1.7(4) . . . . ?
C17 S2 C26 N4 179.9(4) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C17 C22 N3 -179.7(4) . . . . ?
C18 C17 C22 C21 0.9(7) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C21 C22 N3 -179.8(4) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C22 N3 C23 C24 179.2(4) . . . . ?
C22 N3 C23 C27 -0.5(6) . . . . ?
C22 N3 C26 S2 3.1(5) . . . . ?
C22 N3 C26 N4 -178.5(4) . . . . ?
C22 C17 C18 C19 -0.5(8) . . . . ?
C23 N3 C22 C17 176.1(4) . . . . ?
C23 N3 C22 C21 -4.7(7) . . . . ?
C23 N3 C26 S2 -176.3(3) . . . . ?
C23 N3 C26 N4 2.1(7) . . . . ?
C23 C24 C25 O2 -176.6(4) . . . . ?
C23 C24 C25 N4 4.8(6) . . . . ?
C23 C27 C28 C29 -179.2(4) . . . . ?
C23 C27 C32 C31 179.7(4) . . . . ?
C24 C23 C27 C28 -87.4(5) . . . . ?
C24 C23 C27 C32 91.8(5) . . . . ?
C25 N4 C26 S2 179.3(3) . . . . ?
C25 N4 C26 N3 1.1(7) . . . . ?
C26 S2 C17 C18 -178.4(4) . . . . ?
C26 S2 C17 C22 -0.2(4) . . . . ?
C26 N3 C22 C17 -3.2(5) . . . . ?
C26 N3 C22 C21 176.0(5) . . . . ?
C26 N3 C23 C24 -1.5(6) . . . . ?
C26 N3 C23 C27 178.8(4) . . . . ?
C26 N4 C25 O2 177.1(4) . . . . ?
C26 N4 C25 C24 -4.3(6) . . . . ?
C27 C23 C24 I2 -0.4(6) . . . . ?
C27 C23 C24 C25 177.8(4) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C27 C32 C31 -1.1(6) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C27 0.1(7) . . . . ?
C32 C27 C28 C29 1.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.612
