# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_mo_12_21_a
_database_code_depnum_ccdc_archive 'CCDC 2440703'
loop_
_audit_author_name
_audit_author_address
'simiao Zhang' 'Soochow University'
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;
_audit_creation_date             2025-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Br I N O5 S2'
_chemical_formula_sum            'C20 H15 Br I N O5 S2'
_chemical_formula_weight         620.26
_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 0.0033 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'
Br Br -0.2901 2.4595 '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                   9.5438(3)
_cell_length_b                   10.8153(3)
_cell_length_c                   21.2219(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.1680(10)
_cell_angle_gamma                90
_cell_volume                     2190.05(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    294.00
_cell_measurement_theta_max      25.587
_cell_measurement_theta_min      2.689
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    3.510
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8665.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.840
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      294.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3554
_reflns_number_total             4706
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+1.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0782
_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:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.60866(3) 0.86803(2) 0.58486(2) 0.07590(11) Uani 1 1 d . . . . .
Br1 Br 0.89805(4) 0.85675(4) 0.98594(2) 0.07147(13) Uani 1 1 d . . . . .
S1 S 0.51076(8) 0.63889(6) 0.76495(4) 0.04285(18) Uani 1 1 d . . . . .
S2 S 0.22317(9) 0.58517(7) 0.75974(4) 0.0521(2) Uani 1 1 d . . . . .
O1 O 0.5678(2) 0.52322(17) 0.74372(11) 0.0524(5) Uani 1 1 d . . . . .
O2 O 0.7876(2) 0.5993(2) 0.65867(12) 0.0597(6) Uani 1 1 d . . . . .
O3 O 0.6075(3) 0.5383(2) 0.59641(12) 0.0636(6) Uani 1 1 d . . . . .
O4 O 0.1148(3) 0.6073(3) 0.80386(12) 0.0698(7) Uani 1 1 d . . . . .
N1 N 0.3625(3) 0.6461(2) 0.79260(12) 0.0472(6) Uani 1 1 d . . . . .
O5 O 0.2490(3) 0.4613(2) 0.74036(13) 0.0722(7) Uani 1 1 d . . . . .
C1 C 0.6155(3) 0.7014(3) 0.82607(14) 0.0422(7) Uani 1 1 d . . . . .
C2 C 0.5931(3) 0.7282(3) 0.65213(15) 0.0470(7) Uani 1 1 d . . . . .
C3 C 0.5276(3) 0.7494(3) 0.70429(15) 0.0475(7) Uani 1 1 d . . . . .
H3 H 0.487615 0.826909 0.709906 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7825(3) 0.7932(3) 0.92037(15) 0.0466(7) Uani 1 1 d . . . . .
C5 C 0.1882(3) 0.6758(3) 0.69252(16) 0.0479(7) Uani 1 1 d . . . . .
C6 C 0.6612(4) 0.6096(3) 0.63237(15) 0.0492(8) Uani 1 1 d . . . . .
C7 C 0.2240(3) 0.7187(3) 0.58261(16) 0.0569(9) Uani 1 1 d . . . . .
C8 C 0.8414(4) 0.7223(3) 0.87407(17) 0.0567(9) Uani 1 1 d . . . . .
H8 H 0.937136 0.706175 0.874960 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2417(4) 0.6414(3) 0.63625(17) 0.0551(8) Uani 1 1 d . . . . .
H9 H 0.289998 0.567058 0.632908 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5583(3) 0.7768(3) 0.87140(16) 0.0549(8) Uani 1 1 d . . . . .
H10 H 0.463482 0.796516 0.869575 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7576(4) 0.6757(3) 0.82672(17) 0.0566(9) Uani 1 1 d . . . . .
H11 H 0.795700 0.627163 0.795229 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6428(4) 0.8222(3) 0.91914(17) 0.0582(9) Uani 1 1 d . . . . .
H12 H 0.605484 0.872082 0.950308 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1103(4) 0.7853(3) 0.69850(17) 0.0615(9) Uani 1 1 d . . . . .
H13 H 0.071240 0.805756 0.736912 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1510(4) 0.8307(3) 0.58924(17) 0.0628(9) Uani 1 1 d . . . . .
C15 C 0.8606(4) 0.4842(4) 0.6469(2) 0.0793(12) Uani 1 1 d . . . . .
H15A H 0.869369 0.472639 0.602254 0.119 Uiso 1 1 calc R U . . .
H15B H 0.808637 0.416624 0.664117 0.119 Uiso 1 1 calc R U . . .
H15C H 0.952208 0.487071 0.666381 0.119 Uiso 1 1 calc R U . . .
C16 C 0.0923(5) 0.8609(3) 0.6480(2) 0.0727(11) Uani 1 1 d . . . . .
H16 H 0.040782 0.933393 0.652084 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2761(4) 0.6870(5) 0.5233(2) 0.0798(12) Uani 1 1 d . . . . .
H17 H 0.323633 0.612833 0.517977 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2565(5) 0.7661(7) 0.4733(2) 0.0998(18) Uani 1 1 d . . . . .
H18 H 0.291012 0.744619 0.434087 0.120 Uiso 1 1 calc R U . . .
C19 C 0.1351(5) 0.9103(4) 0.5363(2) 0.0868(14) Uani 1 1 d . . . . .
H19 H 0.089178 0.985672 0.540426 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1868(6) 0.8765(6) 0.4800(3) 0.1010(18) Uani 1 1 d . . . . .
H20 H 0.175081 0.928533 0.445394 0.121 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 C2 2.087(3) . ?
Br1 C4 1.887(3) . ?
S1 O1 1.440(2) . ?
S1 N1 1.545(3) . ?
S1 C1 1.757(3) . ?
S1 C3 1.766(3) . ?
S2 O4 1.429(3) . ?
S2 N1 1.628(3) . ?
S2 O5 1.425(2) . ?
S2 C5 1.757(3) . ?
O2 C6 1.324(4) . ?
O2 C15 1.451(4) . ?
O3 C6 1.193(4) . ?
C1 C10 1.381(4) . ?
C1 C11 1.383(4) . ?
C2 C3 1.303(4) . ?
C2 C6 1.501(4) . ?
C3 H3 0.9300 . ?
C4 C8 1.376(4) . ?
C4 C12 1.370(4) . ?
C5 C9 1.360(5) . ?
C5 C13 1.405(4) . ?
C7 C9 1.420(5) . ?
C7 C14 1.406(5) . ?
C7 C17 1.405(5) . ?
C8 H8 0.9300 . ?
C8 C11 1.368(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C16 1.356(5) . ?
C14 C16 1.417(6) . ?
C14 C19 1.420(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.374(7) . ?
C18 H18 0.9300 . ?
C18 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(7) . ?
C20 H20 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
O1 S1 N1 121.17(14) . . ?
O1 S1 C1 110.63(14) . . ?
O1 S1 C3 108.61(14) . . ?
N1 S1 C1 102.24(14) . . ?
N1 S1 C3 109.91(15) . . ?
C1 S1 C3 102.62(14) . . ?
O4 S2 N1 104.30(15) . . ?
O4 S2 C5 108.10(16) . . ?
N1 S2 C5 105.18(14) . . ?
O5 S2 O4 118.57(17) . . ?
O5 S2 N1 111.10(15) . . ?
O5 S2 C5 108.75(16) . . ?
C6 O2 C15 115.8(3) . . ?
S1 N1 S2 124.27(17) . . ?
C10 C1 S1 120.9(2) . . ?
C10 C1 C11 120.9(3) . . ?
C11 C1 S1 118.2(2) . . ?
C3 C2 I1 119.7(2) . . ?
C3 C2 C6 127.3(3) . . ?
C6 C2 I1 113.0(2) . . ?
S1 C3 H3 118.2 . . ?
C2 C3 S1 123.6(2) . . ?
C2 C3 H3 118.2 . . ?
C8 C4 Br1 119.2(2) . . ?
C12 C4 Br1 119.0(2) . . ?
C12 C4 C8 121.7(3) . . ?
C9 C5 S2 119.5(3) . . ?
C9 C5 C13 121.2(3) . . ?
C13 C5 S2 119.3(3) . . ?
O2 C6 C2 110.5(3) . . ?
O3 C6 O2 126.2(3) . . ?
O3 C6 C2 123.3(3) . . ?
C14 C7 C9 118.6(3) . . ?
C17 C7 C9 122.4(4) . . ?
C17 C7 C14 119.0(4) . . ?
C4 C8 H8 120.4 . . ?
C11 C8 C4 119.2(3) . . ?
C11 C8 H8 120.4 . . ?
C5 C9 C7 120.1(3) . . ?
C5 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
C1 C10 H10 120.3 . . ?
C12 C10 C1 119.4(3) . . ?
C12 C10 H10 120.3 . . ?
C1 C11 H11 120.3 . . ?
C8 C11 C1 119.4(3) . . ?
C8 C11 H11 120.3 . . ?
C4 C12 C10 119.3(3) . . ?
C4 C12 H12 120.4 . . ?
C10 C12 H12 120.4 . . ?
C5 C13 H13 120.1 . . ?
C16 C13 C5 119.7(3) . . ?
C16 C13 H13 120.1 . . ?
C7 C14 C16 119.5(3) . . ?
C7 C14 C19 119.2(4) . . ?
C16 C14 C19 121.3(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C14 120.7(3) . . ?
C13 C16 H16 119.6 . . ?
C14 C16 H16 119.6 . . ?
C7 C17 H17 120.1 . . ?
C18 C17 C7 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C20 121.2(5) . . ?
C20 C18 H18 119.4 . . ?
C14 C19 H19 120.0 . . ?
C20 C19 C14 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C20 H20 119.6 . . ?
C19 C20 C18 120.8(5) . . ?
C19 C20 H20 119.6 . . ?

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 C2 C3 S1 -178.88(16) . . . . ?
I1 C2 C6 O2 99.0(3) . . . . ?
I1 C2 C6 O3 -78.9(4) . . . . ?
Br1 C4 C8 C11 179.7(3) . . . . ?
Br1 C4 C12 C10 179.7(3) . . . . ?
S1 C1 C10 C12 178.8(3) . . . . ?
S1 C1 C11 C8 -179.4(3) . . . . ?
S2 C5 C9 C7 -174.9(3) . . . . ?
S2 C5 C13 C16 174.7(3) . . . . ?
O1 S1 N1 S2 -48.7(3) . . . . ?
O1 S1 C1 C10 -151.6(3) . . . . ?
O1 S1 C1 C11 30.0(3) . . . . ?
O1 S1 C3 C2 -5.6(3) . . . . ?
O4 S2 N1 S1 175.94(19) . . . . ?
O4 S2 C5 C9 -156.3(3) . . . . ?
O4 S2 C5 C13 26.3(3) . . . . ?
N1 S1 C1 C10 -21.2(3) . . . . ?
N1 S1 C1 C11 160.3(3) . . . . ?
N1 S1 C3 C2 -140.3(3) . . . . ?
N1 S2 C5 C9 92.7(3) . . . . ?
N1 S2 C5 C13 -84.6(3) . . . . ?
O5 S2 N1 S1 47.1(2) . . . . ?
O5 S2 C5 C9 -26.3(3) . . . . ?
O5 S2 C5 C13 156.3(3) . . . . ?
C1 S1 N1 S2 -172.25(18) . . . . ?
C1 S1 C3 C2 111.6(3) . . . . ?
C1 C10 C12 C4 0.9(5) . . . . ?
C3 S1 N1 S2 79.3(2) . . . . ?
C3 S1 C1 C10 92.7(3) . . . . ?
C3 S1 C1 C11 -85.7(3) . . . . ?
C3 C2 C6 O2 -81.8(4) . . . . ?
C3 C2 C6 O3 100.2(4) . . . . ?
C4 C8 C11 C1 0.4(5) . . . . ?
C5 S2 N1 S1 -70.4(2) . . . . ?
C5 C13 C16 C14 0.1(6) . . . . ?
C6 C2 C3 S1 2.0(5) . . . . ?
C7 C14 C16 C13 2.5(6) . . . . ?
C7 C14 C19 C20 1.7(6) . . . . ?
C7 C17 C18 C20 0.2(7) . . . . ?
C8 C4 C12 C10 1.7(5) . . . . ?
C9 C5 C13 C16 -2.6(5) . . . . ?
C9 C7 C14 C16 -2.7(5) . . . . ?
C9 C7 C14 C19 178.6(3) . . . . ?
C9 C7 C17 C18 -179.5(4) . . . . ?
C10 C1 C11 C8 2.2(5) . . . . ?
C11 C1 C10 C12 -2.8(5) . . . . ?
C12 C4 C8 C11 -2.3(5) . . . . ?
C13 C5 C9 C7 2.4(5) . . . . ?
C14 C7 C9 C5 0.3(5) . . . . ?
C14 C7 C17 C18 0.7(6) . . . . ?
C14 C19 C20 C18 -0.8(7) . . . . ?
C15 O2 C6 O3 -6.4(5) . . . . ?
C15 O2 C6 C2 175.7(3) . . . . ?
C16 C14 C19 C20 -177.0(4) . . . . ?
C17 C7 C9 C5 -179.5(3) . . . . ?
C17 C7 C14 C16 177.0(4) . . . . ?
C17 C7 C14 C19 -1.6(5) . . . . ?
C17 C18 C20 C19 -0.1(8) . . . . ?
C19 C14 C16 C13 -178.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zsm_2
_database_code_depnum_ccdc_archive 'CCDC 2449195'
loop_
_audit_author_name
_audit_author_address
'simiao Zhang'
;Soochow University
China
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Br2 N O5 S2'
_chemical_formula_sum            'C25 H23 Br2 N O5 S2'
_chemical_formula_weight         641.38
_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 0.0033 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'
Br Br -0.2901 2.4595 '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                   14.7144(8)
_cell_length_b                   14.9499(8)
_cell_length_c                   12.2357(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.903(2)
_cell_angle_gamma                90
_cell_volume                     2677.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    295.20
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.659
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1336 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.6221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32157
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      295.20
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             4698
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+1.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1269
_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:
 C1(H1), C4(H4), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
Br1 Br 0.13031(4) 0.08280(4) 0.57611(4) 0.1029(2) Uani 1 1 d . . . . .
Br2 Br 0.90152(3) 0.41303(4) 0.16892(6) 0.1084(2) Uani 1 1 d . . . . .
S1 S 0.47615(5) 0.77630(5) 0.27052(6) 0.0469(2) Uani 1 1 d . . . . .
S2 S 0.51994(5) 0.60265(5) 0.21261(6) 0.0468(2) Uani 1 1 d . . . . .
O1 O 0.31082(14) 0.36399(13) 0.32003(16) 0.0528(5) Uani 1 1 d . . . . .
O2 O 0.51586(15) 0.83159(14) 0.35778(17) 0.0557(5) Uani 1 1 d . . . . .
O3 O 0.46283(16) 0.59570(15) 0.11031(17) 0.0587(6) Uani 1 1 d . . . . .
O4 O 0.38134(17) 0.43725(15) 0.46589(18) 0.0628(6) Uani 1 1 d . . . . .
O5 O 0.45715(17) 0.81597(16) 0.16406(17) 0.0648(6) Uani 1 1 d . . . . .
N1 N 0.54675(17) 0.69384(17) 0.2648(2) 0.0527(6) Uani 1 1 d . . . . .
C1 C 0.4021(2) 0.48486(18) 0.2847(2) 0.0456(6) Uani 1 1 d . . . . .
H1 H 0.375081 0.483372 0.212626 0.055 Uiso 1 1 calc R U . . .
C2 C 0.37352(19) 0.73079(19) 0.3087(2) 0.0459(6) Uani 1 1 d . . . . .
C3 C 0.3655(2) 0.42804(18) 0.3695(2) 0.0460(7) Uani 1 1 d . . . . .
C4 C 0.47227(19) 0.53710(19) 0.3113(2) 0.0459(6) Uani 1 1 d . . . . .
H4 H 0.497485 0.539569 0.384165 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2715(2) 0.30005(19) 0.3849(2) 0.0478(7) Uani 1 1 d . . . . .
C6 C 0.6263(2) 0.5517(2) 0.2033(3) 0.0511(7) Uani 1 1 d . . . . .
C7 C 0.3671(2) 0.7075(2) 0.4162(2) 0.0530(7) Uani 1 1 d . . . . .
H7 H 0.416302 0.716853 0.469134 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2117(2) 0.6573(2) 0.3685(3) 0.0568(8) Uani 1 1 d . . . . .
C9 C 0.2873(2) 0.6703(2) 0.4452(3) 0.0588(8) Uani 1 1 d . . . . .
H9 H 0.283845 0.653390 0.517786 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3219(2) 0.2522(2) 0.4649(3) 0.0566(8) Uani 1 1 d . . . . .
H10 H 0.384196 0.263006 0.480271 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1885(2) 0.1729(2) 0.4980(3) 0.0631(9) Uani 1 1 d . . . . .
C12 C 0.3012(2) 0.7152(2) 0.2296(3) 0.0606(8) Uani 1 1 d . . . . .
H12 H 0.306297 0.728478 0.156234 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2797(2) 0.1882(2) 0.5224(3) 0.0645(9) Uani 1 1 d . . . . .
H13 H 0.313062 0.155569 0.577465 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7021(3) 0.5748(3) 0.2739(3) 0.0702(10) Uani 1 1 d . . . . .
H14 H 0.697785 0.617922 0.328002 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6312(2) 0.4873(2) 0.1234(3) 0.0655(9) Uani 1 1 d . . . . .
H15 H 0.579551 0.471986 0.077007 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2216(2) 0.6796(3) 0.2610(3) 0.0689(9) Uani 1 1 d . . . . .
H16 H 0.172750 0.670212 0.207763 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1802(2) 0.2842(2) 0.3592(3) 0.0672(9) Uani 1 1 d . . . . .
H17 H 0.146968 0.316393 0.303661 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1234(2) 0.6184(3) 0.4035(4) 0.0732(10) Uani 1 1 d . . . . .
C19 C 0.1380(2) 0.2192(3) 0.4174(3) 0.0742(10) Uani 1 1 d . . . . .
H19 H 0.075965 0.207496 0.401478 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7132(3) 0.4462(3) 0.1132(4) 0.0767(11) Uani 1 1 d . . . . .
H20 H 0.717822 0.402956 0.059420 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7886(3) 0.4695(2) 0.1832(4) 0.0729(10) Uani 1 1 d . . . . .
C22 C 0.7837(3) 0.5331(3) 0.2628(4) 0.0815(11) Uani 1 1 d . . . . .
H22 H 0.835501 0.547970 0.309252 0.098 Uiso 1 1 calc R U . . .
C23 C 0.1358(4) 0.5189(3) 0.4185(6) 0.123(2) Uani 1 1 d . . . . .
H23A H 0.151766 0.492888 0.351382 0.185 Uiso 1 1 calc R U . . .
H23B H 0.079820 0.492914 0.437399 0.185 Uiso 1 1 calc R U . . .
H23C H 0.183596 0.507683 0.476311 0.185 Uiso 1 1 calc R U . . .
C24 C 0.1011(4) 0.6617(4) 0.5094(5) 0.124(2) Uani 1 1 d . . . . .
H24A H 0.142718 0.640219 0.569217 0.186 Uiso 1 1 calc R U . . .
H24B H 0.039685 0.646766 0.522395 0.186 Uiso 1 1 calc R U . . .
H24C H 0.106823 0.725415 0.503655 0.186 Uiso 1 1 calc R U . . .
C25 C 0.0420(3) 0.6368(5) 0.3178(6) 0.143(3) Uani 1 1 d . . . . .
H25A H 0.042005 0.698700 0.296934 0.214 Uiso 1 1 calc R U . . .
H25B H -0.013805 0.623071 0.348510 0.214 Uiso 1 1 calc R U . . .
H25C H 0.046909 0.600119 0.254262 0.214 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
Br1 C11 1.905(3) . ?
Br2 C21 1.887(4) . ?
S1 O2 1.427(2) . ?
S1 O5 1.432(2) . ?
S1 N1 1.618(3) . ?
S1 C2 1.763(3) . ?
S2 O3 1.438(2) . ?
S2 N1 1.540(3) . ?
S2 C4 1.757(3) . ?
S2 C6 1.756(3) . ?
O1 C3 1.353(3) . ?
O1 C5 1.405(3) . ?
O4 C3 1.187(4) . ?
C1 H1 0.9300 . ?
C1 C3 1.483(4) . ?
C1 C4 1.309(4) . ?
C2 C7 1.373(4) . ?
C2 C12 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C10 1.368(4) . ?
C5 C17 1.368(4) . ?
C6 C14 1.382(5) . ?
C6 C15 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.379(4) . ?
C8 C9 1.394(5) . ?
C8 C16 1.378(5) . ?
C8 C18 1.525(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C13 1.373(5) . ?
C11 C13 1.365(5) . ?
C11 C19 1.362(5) . ?
C12 H12 0.9300 . ?
C12 C16 1.377(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C22 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C20 1.371(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C19 1.388(5) . ?
C18 C23 1.507(6) . ?
C18 C24 1.513(6) . ?
C18 C25 1.533(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.374(6) . ?
C21 C22 1.368(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
O2 S1 O5 117.85(14) . . ?
O2 S1 N1 104.97(13) . . ?
O2 S1 C2 108.74(13) . . ?
O5 S1 N1 110.01(15) . . ?
O5 S1 C2 107.97(14) . . ?
N1 S1 C2 106.78(13) . . ?
O3 S2 N1 121.80(14) . . ?
O3 S2 C4 108.63(14) . . ?
O3 S2 C6 110.93(14) . . ?
N1 S2 C4 108.19(14) . . ?
N1 S2 C6 102.67(14) . . ?
C6 S2 C4 102.96(14) . . ?
C3 O1 C5 119.3(2) . . ?
S2 N1 S1 123.66(16) . . ?
C3 C1 H1 120.0 . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C3 120.1(3) . . ?
C7 C2 S1 119.8(2) . . ?
C7 C2 C12 120.3(3) . . ?
C12 C2 S1 119.9(2) . . ?
O1 C3 C1 109.5(2) . . ?
O4 C3 O1 125.0(3) . . ?
O4 C3 C1 125.5(3) . . ?
S2 C4 H4 119.3 . . ?
C1 C4 S2 121.5(2) . . ?
C1 C4 H4 119.3 . . ?
C10 C5 O1 122.3(3) . . ?
C17 C5 O1 116.1(3) . . ?
C17 C5 C10 121.4(3) . . ?
C14 C6 S2 121.1(3) . . ?
C15 C6 S2 117.5(3) . . ?
C15 C6 C14 121.4(3) . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C9 119.5(3) . . ?
C9 C7 H7 120.3 . . ?
C9 C8 C18 120.6(3) . . ?
C16 C8 C9 116.9(3) . . ?
C16 C8 C18 122.5(3) . . ?
C7 C9 C8 121.7(3) . . ?
C7 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C5 C10 H10 120.3 . . ?
C5 C10 C13 119.3(3) . . ?
C13 C10 H10 120.3 . . ?
C13 C11 Br1 119.5(3) . . ?
C19 C11 Br1 118.9(3) . . ?
C19 C11 C13 121.6(3) . . ?
C2 C12 H12 120.5 . . ?
C16 C12 C2 119.0(3) . . ?
C16 C12 H12 120.5 . . ?
C10 C13 H13 120.3 . . ?
C11 C13 C10 119.5(3) . . ?
C11 C13 H13 120.3 . . ?
C6 C14 H14 120.6 . . ?
C22 C14 C6 118.7(3) . . ?
C22 C14 H14 120.6 . . ?
C6 C15 H15 120.4 . . ?
C20 C15 C6 119.2(3) . . ?
C20 C15 H15 120.4 . . ?
C8 C16 H16 118.8 . . ?
C12 C16 C8 122.4(3) . . ?
C12 C16 H16 118.8 . . ?
C5 C17 H17 120.5 . . ?
C5 C17 C19 119.0(3) . . ?
C19 C17 H17 120.5 . . ?
C8 C18 C25 111.6(4) . . ?
C23 C18 C8 108.3(3) . . ?
C23 C18 C24 110.5(4) . . ?
C23 C18 C25 109.7(4) . . ?
C24 C18 C8 110.1(3) . . ?
C24 C18 C25 106.7(5) . . ?
C11 C19 C17 119.2(3) . . ?
C11 C19 H19 120.4 . . ?
C17 C19 H19 120.4 . . ?
C15 C20 H20 120.3 . . ?
C15 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 Br2 119.4(3) . . ?
C22 C21 Br2 119.2(3) . . ?
C22 C21 C20 121.4(3) . . ?
C14 C22 H22 120.1 . . ?
C21 C22 C14 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Br1 C11 C13 C10 179.0(3) . . . . ?
Br1 C11 C19 C17 -179.2(3) . . . . ?
Br2 C21 C22 C14 179.8(3) . . . . ?
S1 C2 C7 C9 -178.7(3) . . . . ?
S1 C2 C12 C16 180.0(3) . . . . ?
S2 C6 C14 C22 -179.8(3) . . . . ?
S2 C6 C15 C20 179.7(3) . . . . ?
O1 C5 C10 C13 -177.4(3) . . . . ?
O1 C5 C17 C19 177.5(3) . . . . ?
O2 S1 N1 S2 158.44(18) . . . . ?
O2 S1 C2 C7 -35.8(3) . . . . ?
O2 S1 C2 C12 146.9(3) . . . . ?
O3 S2 N1 S1 42.7(2) . . . . ?
O3 S2 C4 C1 7.0(3) . . . . ?
O3 S2 C6 C14 157.6(3) . . . . ?
O3 S2 C6 C15 -22.8(3) . . . . ?
O5 S1 N1 S2 -73.8(2) . . . . ?
O5 S1 C2 C7 -164.8(3) . . . . ?
O5 S1 C2 C12 18.0(3) . . . . ?
N1 S1 C2 C7 77.0(3) . . . . ?
N1 S1 C2 C12 -100.3(3) . . . . ?
N1 S2 C4 C1 141.1(3) . . . . ?
N1 S2 C6 C14 26.0(3) . . . . ?
N1 S2 C6 C15 -154.4(3) . . . . ?
C2 S1 N1 S2 43.1(2) . . . . ?
C2 C7 C9 C8 -1.5(5) . . . . ?
C2 C12 C16 C8 -1.2(6) . . . . ?
C3 O1 C5 C10 -50.7(4) . . . . ?
C3 O1 C5 C17 133.1(3) . . . . ?
C3 C1 C4 S2 177.9(2) . . . . ?
C4 S2 N1 S1 -84.1(2) . . . . ?
C4 S2 C6 C14 -86.3(3) . . . . ?
C4 S2 C6 C15 93.2(3) . . . . ?
C4 C1 C3 O1 -164.0(3) . . . . ?
C4 C1 C3 O4 16.3(5) . . . . ?
C5 O1 C3 O4 -2.8(4) . . . . ?
C5 O1 C3 C1 177.5(2) . . . . ?
C5 C10 C13 C11 0.6(5) . . . . ?
C5 C17 C19 C11 -0.2(6) . . . . ?
C6 S2 N1 S1 167.49(18) . . . . ?
C6 S2 C4 C1 -110.7(3) . . . . ?
C6 C14 C22 C21 -0.4(6) . . . . ?
C6 C15 C20 C21 0.5(6) . . . . ?
C7 C2 C12 C16 2.8(5) . . . . ?
C9 C8 C16 C12 -1.6(6) . . . . ?
C9 C8 C18 C23 -77.0(5) . . . . ?
C9 C8 C18 C24 43.9(5) . . . . ?
C9 C8 C18 C25 162.2(4) . . . . ?
C10 C5 C17 C19 1.2(5) . . . . ?
C12 C2 C7 C9 -1.4(5) . . . . ?
C13 C11 C19 C17 -0.6(6) . . . . ?
C14 C6 C15 C20 -0.7(5) . . . . ?
C15 C6 C14 C22 0.7(6) . . . . ?
C15 C20 C21 Br2 -179.9(3) . . . . ?
C15 C20 C21 C22 -0.2(6) . . . . ?
C16 C8 C9 C7 3.0(5) . . . . ?
C16 C8 C18 C23 101.7(5) . . . . ?
C16 C8 C18 C24 -137.3(4) . . . . ?
C16 C8 C18 C25 -19.1(6) . . . . ?
C17 C5 C10 C13 -1.4(5) . . . . ?
C18 C8 C9 C7 -178.3(3) . . . . ?
C18 C8 C16 C12 179.6(4) . . . . ?
C19 C11 C13 C10 0.4(6) . . . . ?
C20 C21 C22 C14 0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
