# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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data_mo_ls
_database_code_depnum_ccdc_archive 'CCDC 2515669'
loop_
_audit_author_name
_audit_author_address
Aa
;jining univerisity
China
;
_audit_update_record             
;
2025-12-13 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Br N3 O3 S'
_chemical_formula_sum            'C25 H24 Br N3 O3 S'
_chemical_formula_weight         526.44
_chemical_absolute_configuration ad
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.6487(8)
_cell_length_b                   25.3457(17)
_cell_length_c                   9.8523(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.560(2)
_cell_angle_gamma                90
_cell_volume                     2489.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      21.577
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.8997.
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    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19885
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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         0.945
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3406
_reflns_number_total             5989
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0927
_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 Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C25(H25A,H25B,H25C)
;
_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
Br1 Br 0.98980(7) 0.65876(2) 0.61808(8) 0.0779(3) Uani 1 1 d . . . . .
S1 S 0.62733(13) 0.31905(5) 0.37649(14) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.4164(4) 0.48724(17) 0.3914(4) 0.0619(11) Uani 1 1 d . . . . .
O2 O 0.7593(4) 0.31204(17) 0.3735(4) 0.0645(11) Uani 1 1 d . . . . .
O3 O 0.5198(4) 0.29019(15) 0.2758(4) 0.0625(11) Uani 1 1 d . . . . .
N1 N 0.6789(4) 0.41716(17) 0.4281(5) 0.0484(11) Uani 1 1 d . . . . .
N2 N 0.5788(4) 0.38164(17) 0.3523(5) 0.0481(11) Uani 1 1 d . . . . .
N3 N 0.4224(4) 0.49463(17) 0.2641(4) 0.0418(10) Uani 1 1 d . . . . .
C1 C 0.6531(5) 0.4624(2) 0.3671(5) 0.0443(13) Uani 1 1 d . . . . .
C2 C 0.5270(5) 0.4633(2) 0.2334(5) 0.0399(12) Uani 1 1 d . . . . .
H2 H 0.5460 0.4784 0.1511 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4910(5) 0.4036(2) 0.2065(5) 0.0440(13) Uani 1 1 d . . . . .
C4 C 0.3455(5) 0.3901(3) 0.1767(7) 0.0638(17) Uani 1 1 d . . . . .
H4A H 0.2899 0.4091 0.0927 0.096 Uiso 1 1 calc R U . . .
H4B H 0.3218 0.3999 0.2587 0.096 Uiso 1 1 calc R U . . .
H4C H 0.3323 0.3529 0.1597 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5390(7) 0.3858(2) 0.0847(7) 0.0631(17) Uani 1 1 d . . . . .
H5A H 0.4878 0.4034 -0.0036 0.095 Uiso 1 1 calc R U . . .
H5B H 0.5273 0.3483 0.0717 0.095 Uiso 1 1 calc R U . . .
H5C H 0.6322 0.3944 0.1096 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7346(5) 0.5091(2) 0.4257(5) 0.0444(13) Uani 1 1 d . . . . .
C7 C 0.8307(6) 0.5087(2) 0.5642(6) 0.0602(16) Uani 1 1 d . . . . .
H7 H 0.8435 0.4781 0.6193 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9072(6) 0.5523(3) 0.6223(7) 0.0653(18) Uani 1 1 d . . . . .
H8 H 0.9715 0.5512 0.7151 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8871(5) 0.5974(2) 0.5409(7) 0.0537(15) Uani 1 1 d . . . . .
C10 C 0.7929(5) 0.5997(2) 0.4033(6) 0.0520(14) Uani 1 1 d . . . . .
H10 H 0.7804 0.6306 0.3494 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7169(5) 0.5553(2) 0.3464(6) 0.0495(13) Uani 1 1 d . . . . .
H11 H 0.6530 0.5565 0.2535 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3428(5) 0.5246(2) 0.1638(6) 0.0483(14) Uani 1 1 d . . . . .
H12 H 0.3595 0.5261 0.0773 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2309(5) 0.5560(2) 0.1695(6) 0.0480(13) Uani 1 1 d . . . . .
C14 C 0.1901(6) 0.5587(3) 0.2873(6) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.2353 0.5395 0.3706 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0814(6) 0.5900(4) 0.2819(8) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.0549 0.5927 0.3621 0.113 Uiso 1 1 calc R U . . .
C16 C 0.0130(7) 0.6174(3) 0.1555(10) 0.086(2) Uani 1 1 d . . . . .
H16 H -0.0594 0.6385 0.1519 0.104 Uiso 1 1 calc R U . . .
C17 C 0.0492(7) 0.6139(3) 0.0382(9) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.0007 0.6316 -0.0466 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1582(6) 0.5840(2) 0.0446(7) 0.0626(16) Uani 1 1 d . . . . .
H18 H 0.1843 0.5823 -0.0360 0.075 Uiso 1 1 calc R U . . .
C19 C 0.5233(6) 0.3197(2) 0.5947(7) 0.0593(17) Uani 1 1 d . . . . .
H19 H 0.4538 0.3403 0.5344 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5204(7) 0.3025(3) 0.7264(7) 0.0672(17) Uani 1 1 d . . . . .
H20 H 0.4481 0.3114 0.7541 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6249(7) 0.2720(2) 0.8189(7) 0.0647(17) Uani 1 1 d . . . . .
C22 C 0.7299(7) 0.2594(2) 0.7759(7) 0.0650(17) Uani 1 1 d . . . . .
H22 H 0.8002 0.2392 0.8366 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7340(6) 0.2762(2) 0.6438(6) 0.0544(15) Uani 1 1 d . . . . .
H23 H 0.8065 0.2673 0.6166 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6304(5) 0.3061(2) 0.5526(6) 0.0490(13) Uani 1 1 d . . . . .
C25 C 0.6217(11) 0.2528(3) 0.9640(8) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.6536 0.2171 0.9803 0.148 Uiso 1 1 calc R U . . .
H25B H 0.5314 0.2543 0.9633 0.148 Uiso 1 1 calc R U . . .
H25C H 0.6781 0.2750 1.0401 0.148 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 C9 1.899(5) . ?
S1 O2 1.427(4) . ?
S1 O3 1.426(4) . ?
S1 N2 1.659(5) . ?
S1 C24 1.755(6) . ?
O1 N3 1.292(5) . ?
N1 N2 1.395(5) . ?
N1 C1 1.278(6) . ?
N2 C3 1.518(6) . ?
N3 C2 1.483(6) . ?
N3 C12 1.297(6) . ?
C1 C2 1.515(7) . ?
C1 C6 1.463(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.560(7) . ?
C3 C4 1.512(7) . ?
C3 C5 1.528(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(7) . ?
C6 C11 1.382(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(8) . ?
C9 C10 1.375(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.451(8) . ?
C13 C14 1.376(8) . ?
C13 C18 1.395(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.379(9) . ?
C19 C24 1.387(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(9) . ?
C21 C22 1.365(9) . ?
C21 C25 1.522(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(7) . ?
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 O3 118.6(3) . . ?
O2 S1 N2 112.0(2) . . ?
O2 S1 C24 108.7(3) . . ?
O3 S1 N2 104.9(2) . . ?
O3 S1 C24 108.9(2) . . ?
N2 S1 C24 102.6(2) . . ?
C1 N1 N2 109.2(4) . . ?
N1 N2 S1 113.5(3) . . ?
N1 N2 C3 111.8(4) . . ?
C3 N2 S1 122.9(3) . . ?
O1 N3 C2 114.7(4) . . ?
O1 N3 C12 125.6(4) . . ?
C12 N3 C2 119.6(4) . . ?
N1 C1 C2 113.6(4) . . ?
N1 C1 C6 122.8(4) . . ?
C6 C1 C2 123.5(4) . . ?
N3 C2 C1 109.3(4) . . ?
N3 C2 H2 110.4 . . ?
N3 C2 C3 113.4(4) . . ?
C1 C2 H2 110.4 . . ?
C1 C2 C3 102.9(4) . . ?
C3 C2 H2 110.4 . . ?
N2 C3 C2 99.3(4) . . ?
N2 C3 C5 111.7(4) . . ?
C4 C3 N2 110.5(4) . . ?
C4 C3 C2 115.2(5) . . ?
C4 C3 C5 112.6(5) . . ?
C5 C3 C2 106.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 120.8(5) . . ?
C11 C6 C1 121.2(5) . . ?
C11 C6 C7 118.0(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(5) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 Br1 120.0(4) . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 Br1 118.5(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 C10 121.0(5) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N3 C12 H12 115.9 . . ?
N3 C12 C13 128.1(5) . . ?
C13 C12 H12 115.9 . . ?
C14 C13 C12 124.5(5) . . ?
C14 C13 C18 118.5(5) . . ?
C18 C13 C12 117.0(5) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(7) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C24 119.7(6) . . ?
C24 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C25 120.9(7) . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 C25 120.6(7) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 S1 121.2(4) . . ?
C23 C24 S1 118.7(5) . . ?
C23 C24 C19 119.7(5) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 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 C9 C10 C11 -179.6(4) . . . . ?
S1 N2 C3 C2 -158.2(4) . . . . ?
S1 N2 C3 C4 80.3(6) . . . . ?
S1 N2 C3 C5 -45.8(6) . . . . ?
O1 N3 C2 C1 -40.4(6) . . . . ?
O1 N3 C2 C3 73.7(5) . . . . ?
O1 N3 C12 C13 -0.1(9) . . . . ?
O2 S1 N2 N1 -42.0(4) . . . . ?
O2 S1 N2 C3 97.8(4) . . . . ?
O2 S1 C24 C19 167.1(4) . . . . ?
O2 S1 C24 C23 -20.8(5) . . . . ?
O3 S1 N2 N1 -171.9(4) . . . . ?
O3 S1 N2 C3 -32.1(5) . . . . ?
O3 S1 C24 C19 -62.4(5) . . . . ?
O3 S1 C24 C23 109.7(4) . . . . ?
N1 N2 C3 C2 -17.7(5) . . . . ?
N1 N2 C3 C4 -139.2(5) . . . . ?
N1 N2 C3 C5 94.7(6) . . . . ?
N1 C1 C2 N3 110.6(5) . . . . ?
N1 C1 C2 C3 -10.1(6) . . . . ?
N1 C1 C6 C7 -11.3(8) . . . . ?
N1 C1 C6 C11 170.0(5) . . . . ?
N2 S1 C24 C19 48.4(5) . . . . ?
N2 S1 C24 C23 -139.5(4) . . . . ?
N2 N1 C1 C2 -1.1(6) . . . . ?
N2 N1 C1 C6 176.1(5) . . . . ?
N3 C2 C3 N2 -102.5(4) . . . . ?
N3 C2 C3 C4 15.4(6) . . . . ?
N3 C2 C3 C5 141.3(4) . . . . ?
N3 C12 C13 C14 -0.4(10) . . . . ?
N3 C12 C13 C18 -178.4(5) . . . . ?
C1 N1 N2 S1 157.1(4) . . . . ?
C1 N1 N2 C3 12.8(6) . . . . ?
C1 C2 C3 N2 15.4(5) . . . . ?
C1 C2 C3 C4 133.3(5) . . . . ?
C1 C2 C3 C5 -100.8(5) . . . . ?
C1 C6 C7 C8 -179.2(6) . . . . ?
C1 C6 C11 C10 179.0(5) . . . . ?
C2 N3 C12 C13 176.7(5) . . . . ?
C2 C1 C6 C7 165.6(5) . . . . ?
C2 C1 C6 C11 -13.2(8) . . . . ?
C6 C1 C2 N3 -66.6(6) . . . . ?
C6 C1 C2 C3 172.7(5) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C6 C11 C10 0.2(8) . . . . ?
C7 C8 C9 Br1 179.4(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C6 0.0(8) . . . . ?
C11 C6 C7 C8 -0.4(9) . . . . ?
C12 N3 C2 C1 142.4(5) . . . . ?
C12 N3 C2 C3 -103.5(5) . . . . ?
C12 C13 C14 C15 -180.0(6) . . . . ?
C12 C13 C18 C17 178.6(6) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C15 C16 C17 0.4(12) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C16 C17 C18 C13 1.5(11) . . . . ?
C18 C13 C14 C15 -2.1(10) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C19 C20 C21 C25 -179.8(6) . . . . ?
C20 C19 C24 S1 171.0(5) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 S1 -171.4(4) . . . . ?
C22 C23 C24 C19 0.8(8) . . . . ?
C24 S1 N2 N1 74.4(4) . . . . ?
C24 S1 N2 C3 -145.8(4) . . . . ?
C24 C19 C20 C21 0.6(9) . . . . ?
C25 C21 C22 C23 179.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
