# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_y
_database_code_depnum_ccdc_archive 'CCDC 2304589'
loop_
_audit_author_name
_audit_author_address
'Xiao-Sheng Yan'
;Xiamen University
China
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 I2 N4 O4 S'
_chemical_formula_sum            'C24 H22 I2 N4 O4 S'
_chemical_formula_weight         716.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H22I2N4O4S
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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   4.7109(4)
_cell_length_b                   5.1887(3)
_cell_length_c                   25.0379(15)
_cell_angle_alpha                84.320(5)
_cell_angle_beta                 88.126(6)
_cell_angle_gamma                87.821(6)
_cell_volume                     608.31(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4190
_cell_measurement_theta_min      5.3180
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    21.445
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -3 0.0437
3 0 3 0.0687
0 -3 -1 0.1623
0 3 1 0.0313
0 0 16 0.0164
0 0 -16 0.0164

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.033
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
-3.0313 -0.0643 -2.6428 0.1237 0.9435 0.3075
3.0313 0.0643 2.6428 -0.1237 -0.9435 -0.3075
0.1169 -3.3511 -0.5891 0.0317 0.2410 -0.9700
-0.1169 3.3511 0.5891 -0.0317 -0.2410 0.9700
-0.0047 -0.0654 16.1447 -0.9938 0.0256 -0.1082
0.0047 0.0654 -16.1447 0.9938 -0.0256 0.1082

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3774
_diffrn_reflns_point_group_measured_fraction_full 0.573
_diffrn_reflns_point_group_measured_fraction_max 0.553
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.076
_diffrn_reflns_theta_min         3.549
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -16.00   1.00    2.00    --  -41.35 -57.00   0.00   94
  2  ω    -67.00  29.00   1.00    2.00    --  -41.35  57.00 150.00   96
  3  ω     65.00 107.00   1.00    2.00    --   41.35-147.00 -25.00   42
  4  ω    -29.00  61.00   1.00    2.00    --   41.35 -37.00-150.00   90
  5  ω     83.00 123.00   1.00    8.00    --  105.38 -61.00 -30.00   40
  6  ω    121.00 162.00   1.00    8.00    --  105.38  61.00 -90.00   41
  7  ω     35.00  98.00   1.00    8.00    --  105.38 -77.00 120.00   63
  8  ω     39.00 129.00   1.00    8.00    --  105.38 -45.00-150.00   90
  9  ω     68.00 106.00   1.00    8.00    --  105.38 -94.00-150.00   38
 10  ω     43.00  71.00   1.00    8.00    --  105.38-124.00 139.00   28
 11  ω     77.00 104.00   1.00    8.00    --  105.38-124.00 139.00   27
 12  ω     47.00 128.00   1.00    8.00    --  105.38 -45.00 -60.00   81
 13  ω    110.00 169.00   1.00    8.00    --  105.38  77.00 -60.00   59
 14  ω     26.00  62.00   1.00    8.00    --  105.38 -94.00-120.00   36
 15  ω     27.00  63.00   1.00    8.00    --  105.38 -94.00-150.00   36
 16  ω     69.00 102.00   1.00    8.00    --  105.38 -94.00 -30.00   33
 17  ω     71.00 106.00   1.00    8.00    --  105.38 -94.00 -90.00   35
 18  ω     40.00 172.00   1.00    8.00    --  105.38   0.00 -90.00  132
;
_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      0.0128097000
_diffrn_orient_matrix_UB_12      0.0018180000
_diffrn_orient_matrix_UB_13      -0.0615448000
_diffrn_orient_matrix_UB_21      -0.3104974000
_diffrn_orient_matrix_UB_22      -0.0829621000
_diffrn_orient_matrix_UB_23      0.0011576000
_diffrn_orient_matrix_UB_31      -0.1026700000
_diffrn_orient_matrix_UB_32      0.2868517000
_diffrn_orient_matrix_UB_33      -0.0055696000
_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         0.150
_reflns_Friedel_fraction_full    0.156
_reflns_Friedel_fraction_max     0.145
_reflns_number_gt                2601
_reflns_number_total             2694
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.278
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.012
_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)+(0.1330P)²+6.3026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4.a Ternary CH refined with riding coordinates:
 C16(H16), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C13(H13), C5(H5), N2(H2), C2(H2A), N4(H4), N3(H3), C23(H23),
 C12(H12), N1(H1), C21(H21), C6(H6), C24(H24), C3(H3A)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.67774(17) -0.34111(16) 0.94500(5) 0.0330(4) Uani 1 1 d . U . . .
I2 I 0.35229(16) 0.11972(15) 0.04453(5) 0.0363(4) Uani 1 1 d . U . . .
S1 S 0.6032(10) 0.4358(9) 0.48282(18) 0.0250(8) Uani 1 1 d . U . . .
C19 C 0.007(4) 0.534(4) 0.2022(7) 0.021(3) Uani 1 1 d . U . . .
O3 O 0.187(3) 0.389(3) 0.3932(6) 0.027(3) Uani 1 1 d . U . . .
O4 O 0.326(3) 0.712(3) 0.2836(5) 0.030(3) Uani 1 1 d . U . . .
C20 C -0.081(6) 0.622(5) 0.1497(10) 0.045(6) Uani 1 1 d . U . . .
H20 H -0.196074 0.776280 0.144702 0.054 Uiso 1 1 calc R U . . .
C15 C 0.203(4) 0.612(3) 0.4070(7) 0.021(3) Uani 1 1 d . U . . .
C13 C 0.312(4) 0.864(4) 0.4862(7) 0.025(3) Uani 1 1 d . U . . .
H13 H 0.183075 1.006208 0.477521 0.030 Uiso 1 1 calc R U . . .
C4 C 1.004(5) 0.208(4) 0.7891(9) 0.023(3) Uani 1 1 d . U . . .
C5 C 1.117(5) 0.247(4) 0.8390(10) 0.031(4) Uani 1 1 d . U . . .
H5 H 1.248332 0.378818 0.842095 0.037 Uiso 1 1 calc R U . . .
O2 O 0.917(3) 0.285(3) 0.5855(6) 0.030(3) Uani 1 1 d . U . . .
N2 N 0.929(3) 0.691(3) 0.6103(6) 0.024(3) Uani 1 1 d . U . . .
H2 H 0.871102 0.853971 0.603214 0.029 Uiso 1 1 calc R U . . .
C2 C 0.719(5) -0.126(4) 0.8284(7) 0.032(4) Uani 1 1 d . U . . .
H2A H 0.580424 -0.251302 0.824932 0.039 Uiso 1 1 calc R U . . .
C16 C -0.098(4) 0.815(4) 0.3353(7) 0.023(3) Uani 1 1 d . U . . .
H16 H -0.250141 0.689616 0.346259 0.027 Uiso 1 1 calc R U . . .
N4 N -0.098(3) 0.651(3) 0.2475(6) 0.023(3) Uani 1 1 d . U . . .
H4 H -0.282938 0.681448 0.250624 0.028 Uiso 1 1 calc R U . . .
N3 N 0.087(3) 0.825(3) 0.3806(6) 0.022(3) Uani 1 1 d . U . . .
H3 H 0.123287 0.976674 0.391057 0.027 Uiso 1 1 calc R U . . .
C8 C 1.109(3) 0.620(3) 0.6568(7) 0.019(3) Uani 1 1 d . U . . .
H8 H 1.272341 0.506110 0.645770 0.023 Uiso 1 1 calc R U . . .
C23 C 0.306(7) 0.220(6) 0.1603(9) 0.059(7) Uani 1 1 d . U . . .
H23 H 0.442050 0.079492 0.163693 0.071 Uiso 1 1 calc R U . . .
C10 C 0.850(4) 0.516(4) 0.5783(7) 0.025(3) Uani 1 1 d . U . . .
C12 C 0.481(4) 0.837(4) 0.5323(7) 0.028(3) Uani 1 1 d . U . . .
H12 H 0.477570 0.959336 0.558174 0.033 Uiso 1 1 calc R U . . .
C22 C 0.200(4) 0.301(3) 0.1119(7) 0.024(3) Uani 1 1 d . U . . .
C1 C 0.823(4) -0.105(3) 0.8777(7) 0.026(3) Uani 1 1 d . U . . .
N1 N 1.113(3) 0.373(3) 0.7430(6) 0.020(3) Uani 1 1 d . U . . .
H1 H 1.295094 0.407411 0.741003 0.025 Uiso 1 1 calc R U . . .
C17 C -0.236(4) 1.078(4) 0.3228(8) 0.027(4) Uani 1 1 d . U . . .
H17A H -0.422927 1.084238 0.341160 0.040 Uiso 1 1 calc R U . . .
H17B H -0.259737 1.110988 0.283918 0.040 Uiso 1 1 calc R U . . .
H17C H -0.116880 1.209403 0.334999 0.040 Uiso 1 1 calc R U . . .
C21 C -0.006(5) 0.490(4) 0.1055(8) 0.039(4) Uani 1 1 d . U . . .
H21 H -0.094941 0.531651 0.072049 0.046 Uiso 1 1 calc R U . . .
C9 C 1.222(4) 0.871(4) 0.6735(7) 0.025(3) Uani 1 1 d . U . . .
H9A H 1.371638 0.932868 0.647783 0.038 Uiso 1 1 calc R U . . .
H9B H 1.300333 0.838365 0.709383 0.038 Uiso 1 1 calc R U . . .
H9C H 1.066955 1.001749 0.673890 0.038 Uiso 1 1 calc R U . . .
C14 C 0.356(4) 0.661(3) 0.4557(7) 0.022(3) Uani 1 1 d . U . . .
C6 C 1.031(4) 0.085(4) 0.8832(8) 0.031(4) Uani 1 1 d . U . . .
H6 H 1.109769 0.099762 0.917165 0.038 Uiso 1 1 calc R U . . .
C24 C 0.214(6) 0.344(6) 0.2060(9) 0.055(7) Uani 1 1 d . U . . .
H24 H 0.297318 0.294071 0.239600 0.066 Uiso 1 1 calc R U . . .
C7 C 0.941(3) 0.476(3) 0.7029(7) 0.019(3) Uani 1 1 d . U . . .
O1 O 0.691(2) 0.459(3) 0.7029(5) 0.028(3) Uani 1 1 d . U . . .
C11 C 0.653(4) 0.615(3) 0.5355(7) 0.023(3) Uani 1 1 d . U . . .
C3 C 0.806(4) 0.029(4) 0.7827(8) 0.027(4) Uani 1 1 d . U . . .
H3A H 0.731544 0.010865 0.748580 0.033 Uiso 1 1 calc R U . . .
C18 C 0.069(3) 0.720(3) 0.2869(7) 0.019(3) Uani 1 1 d . 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 C1 2.095(18) . ?
I2 C22 2.105(16) . ?
S1 C14 1.723(18) . ?
S1 C11 1.714(17) . ?
C19 C20 1.42(3) . ?
C19 N4 1.41(2) . ?
C19 C24 1.36(3) . ?
O3 C15 1.24(2) . ?
O4 C18 1.21(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(3) . ?
C15 N3 1.34(2) . ?
C15 C14 1.48(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.42(2) . ?
C13 C14 1.37(3) . ?
C4 C5 1.41(3) . ?
C4 N1 1.46(3) . ?
C4 C3 1.36(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(3) . ?
O2 C10 1.22(2) . ?
N2 H2 0.8800 . ?
N2 C8 1.47(2) . ?
N2 C10 1.34(2) . ?
C2 H2A 0.9500 . ?
C2 C1 1.36(3) . ?
C2 C3 1.39(3) . ?
C16 H16 1.0000 . ?
C16 N3 1.46(2) . ?
C16 C17 1.50(3) . ?
C16 C18 1.54(2) . ?
N4 H4 0.8800 . ?
N4 C18 1.37(2) . ?
N3 H3 0.8800 . ?
C8 H8 1.0000 . ?
C8 C9 1.53(2) . ?
C8 C7 1.53(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.35(3) . ?
C23 C24 1.42(3) . ?
C10 C11 1.48(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.38(3) . ?
C22 C21 1.36(3) . ?
C1 C6 1.44(3) . ?
N1 H1 0.8800 . ?
N1 C7 1.36(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C7 O1 1.19(2) . ?
C3 H3A 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
C11 S1 C14 91.5(9) . . ?
N4 C19 C20 122(2) . . ?
C24 C19 C20 117(2) . . ?
C24 C19 N4 121.8(18) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 118.8 . . ?
O3 C15 N3 124.3(16) . . ?
O3 C15 C14 121.5(16) . . ?
N3 C15 C14 114.2(15) . . ?
C12 C13 H13 124.1 . . ?
C14 C13 H13 124.1 . . ?
C14 C13 C12 111.9(17) . . ?
C5 C4 N1 115.6(18) . . ?
C3 C4 C5 124(2) . . ?
C3 C4 N1 120.6(17) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 118(2) . . ?
C6 C5 H5 121.2 . . ?
C8 N2 H2 119.0 . . ?
C10 N2 H2 119.0 . . ?
C10 N2 C8 122.0(15) . . ?
C1 C2 H2A 118.7 . . ?
C1 C2 C3 122.7(19) . . ?
C3 C2 H2A 118.7 . . ?
N3 C16 H16 108.3 . . ?
N3 C16 C17 108.6(14) . . ?
N3 C16 C18 110.8(14) . . ?
C17 C16 H16 108.3 . . ?
C17 C16 C18 112.5(15) . . ?
C18 C16 H16 108.3 . . ?
C19 N4 H4 118.1 . . ?
C18 N4 C19 123.8(15) . . ?
C18 N4 H4 118.1 . . ?
C15 N3 C16 122.8(15) . . ?
C15 N3 H3 118.6 . . ?
C16 N3 H3 118.6 . . ?
N2 C8 H8 109.2 . . ?
N2 C8 C9 107.0(14) . . ?
N2 C8 C7 111.2(13) . . ?
C9 C8 H8 109.2 . . ?
C9 C8 C7 111.1(15) . . ?
C7 C8 H8 109.2 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 120(2) . . ?
C24 C23 H23 120.2 . . ?
O2 C10 N2 123.4(17) . . ?
O2 C10 C11 121.1(16) . . ?
N2 C10 C11 115.3(17) . . ?
C13 C12 H12 123.6 . . ?
C11 C12 C13 112.9(16) . . ?
C11 C12 H12 123.6 . . ?
C23 C22 I2 118.6(16) . . ?
C23 C22 C21 122.3(18) . . ?
C21 C22 I2 119.1(13) . . ?
C2 C1 I1 120.7(15) . . ?
C2 C1 C6 118.9(17) . . ?
C6 C1 I1 120.4(12) . . ?
C4 N1 H1 119.1 . . ?
C7 N1 C4 121.8(15) . . ?
C7 N1 H1 119.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.2(19) . . ?
C22 C21 H21 121.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 S1 120.2(13) . . ?
C13 C14 S1 112.3(13) . . ?
C13 C14 C15 127.4(16) . . ?
C5 C6 C1 120.0(17) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C19 C24 C23 121(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N1 C7 C8 112.0(14) . . ?
O1 C7 C8 122.7(15) . . ?
O1 C7 N1 125.3(16) . . ?
C10 C11 S1 119.7(14) . . ?
C12 C11 S1 111.5(13) . . ?
C12 C11 C10 128.7(16) . . ?
C4 C3 C2 117.2(18) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
O4 C18 C16 122.9(15) . . ?
O4 C18 N4 123.2(16) . . ?
N4 C18 C16 113.9(13) . . ?

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 C1 C6 C5 -177.5(17) . . . . ?
I2 C22 C21 C20 -174(2) . . . . ?
C19 C20 C21 C22 -12(4) . . . . ?
C19 N4 C18 O4 8(3) . . . . ?
C19 N4 C18 C16 -173.2(16) . . . . ?
O3 C15 N3 C16 6(3) . . . . ?
O3 C15 C14 S1 20(2) . . . . ?
O3 C15 C14 C13 -154.9(19) . . . . ?
C20 C19 N4 C18 -133(2) . . . . ?
C20 C19 C24 C23 -8(4) . . . . ?
C13 C12 C11 S1 -1(2) . . . . ?
C13 C12 C11 C10 -177.6(18) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?
C4 N1 C7 C8 -174.6(15) . . . . ?
C4 N1 C7 O1 6(3) . . . . ?
C5 C4 N1 C7 -141(2) . . . . ?
C5 C4 C3 C2 -1(3) . . . . ?
O2 C10 C11 S1 -20(3) . . . . ?
O2 C10 C11 C12 156(2) . . . . ?
N2 C8 C7 N1 170.5(14) . . . . ?
N2 C8 C7 O1 -10(2) . . . . ?
N2 C10 C11 S1 164.3(14) . . . . ?
N2 C10 C11 C12 -19(3) . . . . ?
C2 C1 C6 C5 1(3) . . . . ?
N4 C19 C20 C21 -172(2) . . . . ?
N4 C19 C24 C23 177(3) . . . . ?
N3 C15 C14 S1 -160.7(13) . . . . ?
N3 C15 C14 C13 25(3) . . . . ?
N3 C16 C18 O4 -15(2) . . . . ?
N3 C16 C18 N4 166.0(15) . . . . ?
C8 N2 C10 O2 1(3) . . . . ?
C8 N2 C10 C11 176.0(15) . . . . ?
C23 C22 C21 C20 8(4) . . . . ?
C10 N2 C8 C9 164.4(17) . . . . ?
C10 N2 C8 C7 -74(2) . . . . ?
C12 C13 C14 S1 0(2) . . . . ?
C12 C13 C14 C15 175.1(17) . . . . ?
C22 C23 C24 C19 4(5) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
N1 C4 C5 C6 -176.6(19) . . . . ?
N1 C4 C3 C2 178.2(19) . . . . ?
C17 C16 N3 C15 168.6(17) . . . . ?
C17 C16 C18 O4 107(2) . . . . ?
C17 C16 C18 N4 -72.2(18) . . . . ?
C9 C8 C7 N1 -70.5(18) . . . . ?
C9 C8 C7 O1 109.3(19) . . . . ?
C14 S1 C11 C10 177.9(15) . . . . ?
C14 S1 C11 C12 0.8(15) . . . . ?
C14 C15 N3 C16 -173.1(15) . . . . ?
C14 C13 C12 C11 0(2) . . . . ?
C24 C19 C20 C21 13(4) . . . . ?
C24 C19 N4 C18 42(3) . . . . ?
C24 C23 C22 I2 178(2) . . . . ?
C24 C23 C22 C21 -4(5) . . . . ?
C11 S1 C14 C15 -175.9(15) . . . . ?
C11 S1 C14 C13 -0.6(15) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C3 C4 N1 C7 40(3) . . . . ?
C3 C2 C1 I1 179.2(16) . . . . ?
C3 C2 C1 C6 0(3) . . . . ?
C18 C16 N3 C15 -67(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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.652
