# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2123138'
loop_
_audit_author_name
_audit_author_address
'Chengcai Xia'
;Shandong First Medical University
China
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(4-bromo-2-nitrophenyl)benzenesulfonamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C12H9BrN2O4S
_chemical_formula_sum            'C24 H18 Br2 N4 O8 S2'
_chemical_formula_weight         714.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.609(6)
_cell_length_b                   8.728(5)
_cell_length_c                   29.627(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.652(12)
_cell_angle_gamma                90
_cell_volume                     2742(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2736
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      21.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    3.164
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13522
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4825
_reflns_number_gt                2902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4825
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br01 Br 0.31293(6) 0.98714(6) 0.65168(2) 0.0846(3) Uani 1 1 d . . . . .
Br02 Br 0.70831(6) 0.75030(8) 0.65136(2) 0.0931(3) Uani 1 1 d . . . . .
S1 S 0.48691(12) 0.27762(14) 0.75811(4) 0.0521(3) Uani 1 1 d . . . . .
S2 S 0.22686(16) 0.72455(19) 0.47659(4) 0.0760(5) Uani 1 1 d . . . . .
N2 N 0.1859(3) 0.4083(4) 0.65387(14) 0.0516(10) Uani 1 1 d . U . . .
O1 O 0.4521(3) 0.1207(4) 0.76413(11) 0.0649(9) Uani 1 1 d . . . . .
O2 O 0.5132(3) 0.3721(4) 0.79615(11) 0.0742(10) Uani 1 1 d . . . . .
O4 O 0.1671(3) 0.2985(4) 0.67502(14) 0.0752(11) Uani 1 1 d . . . . .
N1 N 0.3666(3) 0.3479(4) 0.72879(12) 0.0519(10) Uani 1 1 d . . . . .
H1 H 0.3045 0.2866 0.7235 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6171(4) 0.2874(5) 0.72274(14) 0.0427(10) Uani 1 1 d . . . . .
O8 O 0.3023(4) 0.8378(5) 0.45619(12) 0.0961(13) Uani 1 1 d . . . . .
C7 C 0.3537(4) 0.4961(5) 0.71153(14) 0.0406(10) Uani 1 1 d . . . . .
N4 N 0.3205(4) 0.6008(5) 0.50347(13) 0.0697(12) Uani 1 1 d . . . . .
H4A H 0.3143 0.5064 0.4954 0.084 Uiso 1 1 calc R U . . .
N3 N 0.4010(5) 0.3667(5) 0.5691(2) 0.0732(13) Uani 1 1 d . . . . .
O3 O 0.1434(4) 0.4404(5) 0.61734(15) 0.1071(16) Uani 1 1 d . U . . .
C12 C 0.2718(4) 0.5289(5) 0.67491(14) 0.0403(10) Uani 1 1 d . . . . .
O5 O 0.3404(5) 0.3253(5) 0.53555(17) 0.1017(14) Uani 1 1 d . . . . .
O7 O 0.1487(4) 0.6293(6) 0.44903(12) 0.1073(15) Uani 1 1 d . . . . .
C11 C 0.2601(4) 0.6740(5) 0.65741(14) 0.0468(11) Uani 1 1 d . . . . .
H11 H 0.2043 0.6930 0.6333 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3314(4) 0.7907(5) 0.67579(15) 0.0468(11) Uani 1 1 d . . . . .
O6 O 0.4215(5) 0.2905(5) 0.60223(19) 0.1140(16) Uani 1 1 d . . . . .
C16 C 0.4082(5) 0.6347(6) 0.53790(16) 0.0556(12) Uani 1 1 d . . . . .
C8 C 0.4231(4) 0.6172(5) 0.72951(15) 0.0513(12) Uani 1 1 d . . . . .
H8 H 0.4783 0.6000 0.7539 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4117(5) 0.7626(5) 0.71175(16) 0.0542(12) Uani 1 1 d . . . . .
H9 H 0.4591 0.8423 0.7243 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6228(5) 0.1913(5) 0.68574(16) 0.0574(13) Uani 1 1 d . . . . .
H5 H 0.5569 0.1234 0.6796 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5400(5) 0.5570(6) 0.60271(17) 0.0617(14) Uani 1 1 d . . . . .
H18 H 0.5666 0.4813 0.6229 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5881(5) 0.7024(6) 0.60566(16) 0.0609(13) Uani 1 1 d . . . . .
C17 C 0.4510(5) 0.5251(5) 0.56909(17) 0.0568(13) Uani 1 1 d . . . . .
C1 C 0.7160(5) 0.3862(6) 0.73199(17) 0.0610(13) Uani 1 1 d . . . . .
H1A H 0.7136 0.4525 0.7565 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1386(5) 0.8105(7) 0.51859(16) 0.0619(14) Uani 1 1 d . . . . .
C14 C 0.5484(5) 0.8127(6) 0.57554(18) 0.0686(14) Uani 1 1 d . . . . .
H14 H 0.5813 0.9113 0.5778 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4610(5) 0.7792(6) 0.54231(18) 0.0686(15) Uani 1 1 d . . . . .
H15 H 0.4362 0.8556 0.5220 0.082 Uiso 1 1 calc R U . . .
C3 C 0.8197(5) 0.2914(7) 0.6674(2) 0.0740(16) Uani 1 1 d . . . . .
H3 H 0.8881 0.2944 0.6485 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1535(6) 0.9634(7) 0.5289(2) 0.0802(17) Uani 1 1 d . . . . .
H24 H 0.2113 1.0233 0.5139 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7229(5) 0.1944(6) 0.65817(17) 0.0639(14) Uani 1 1 d . . . . .
H4 H 0.7249 0.1303 0.6331 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0541(6) 0.7208(7) 0.5412(2) 0.0834(17) Uani 1 1 d . . . . .
H20 H 0.0455 0.6176 0.5338 0.100 Uiso 1 1 calc R U . . .
C2 C 0.8175(5) 0.3853(7) 0.7045(2) 0.0725(16) Uani 1 1 d . . . . .
H2 H 0.8858 0.4491 0.7111 0.087 Uiso 1 1 calc R U . . .
C21 C -0.0176(7) 0.7832(13) 0.5746(3) 0.117(3) Uani 1 1 d . . . . .
H21 H -0.0743 0.7236 0.5903 0.140 Uiso 1 1 calc R U . . .
C23 C 0.0800(8) 1.0264(9) 0.5625(3) 0.104(2) Uani 1 1 d . . . . .
H23 H 0.0880 1.1296 0.5699 0.125 Uiso 1 1 calc R U . . .
C22 C -0.0023(8) 0.9383(14) 0.5841(3) 0.115(3) Uani 1 1 d . . . . .
H22 H -0.0509 0.9824 0.6063 0.139 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
Br01 C10 1.866(4) . ?
Br02 C13 1.881(5) . ?
S1 O2 1.417(4) . ?
S1 O1 1.431(3) . ?
S1 N1 1.642(4) . ?
S1 C6 1.760(5) . ?
S2 O7 1.417(4) . ?
S2 O8 1.418(4) . ?
S2 N4 1.656(4) . ?
S2 C19 1.748(6) . ?
N2 O4 1.165(4) . ?
N2 O3 1.194(5) . ?
N2 C12 1.515(6) . ?
N1 C7 1.396(5) . ?
N1 H1 0.8600 . ?
C6 C1 1.380(6) . ?
C6 C5 1.383(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.400(6) . ?
N4 C16 1.392(6) . ?
N4 H4A 0.8600 . ?
N3 O6 1.201(6) . ?
N3 O5 1.222(6) . ?
N3 C17 1.481(6) . ?
C12 C11 1.373(6) . ?
C11 C10 1.372(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.367(6) . ?
C16 C15 1.385(7) . ?
C16 C17 1.397(7) . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C5 C4 1.359(7) . ?
C5 H5 0.9300 . ?
C18 C13 1.370(7) . ?
C18 C17 1.380(7) . ?
C18 H18 0.9300 . ?
C13 C14 1.371(7) . ?
C1 C2 1.368(7) . ?
C1 H1A 0.9300 . ?
C19 C24 1.377(7) . ?
C19 C20 1.378(8) . ?
C14 C15 1.364(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C3 C4 1.353(7) . ?
C3 C2 1.372(7) . ?
C3 H3 0.9300 . ?
C24 C23 1.395(10) . ?
C24 H24 0.9300 . ?
C4 H4 0.9300 . ?
C20 C21 1.378(9) . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C21 C22 1.391(10) . ?
C21 H21 0.9300 . ?
C23 C22 1.340(11) . ?
C23 H23 0.9300 . ?
C22 H22 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
O2 S1 O1 120.2(2) . . ?
O2 S1 N1 109.6(2) . . ?
O1 S1 N1 103.0(2) . . ?
O2 S1 C6 107.8(2) . . ?
O1 S1 C6 109.3(2) . . ?
N1 S1 C6 106.16(19) . . ?
O7 S2 O8 119.5(2) . . ?
O7 S2 N4 103.1(3) . . ?
O8 S2 N4 108.8(3) . . ?
O7 S2 C19 110.2(3) . . ?
O8 S2 C19 108.9(3) . . ?
N4 S2 C19 105.3(2) . . ?
O4 N2 O3 127.9(4) . . ?
O4 N2 C12 117.4(4) . . ?
O3 N2 C12 114.6(4) . . ?
C7 N1 S1 127.3(3) . . ?
C7 N1 H1 116.3 . . ?
S1 N1 H1 116.3 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 S1 121.2(4) . . ?
C5 C6 S1 119.7(3) . . ?
C8 C7 N1 121.3(4) . . ?
C8 C7 C12 117.0(4) . . ?
N1 C7 C12 121.7(4) . . ?
C16 N4 S2 126.4(4) . . ?
C16 N4 H4A 116.8 . . ?
S2 N4 H4A 116.8 . . ?
O6 N3 O5 125.4(5) . . ?
O6 N3 C17 117.4(5) . . ?
O5 N3 C17 117.2(5) . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 N2 116.0(4) . . ?
C7 C12 N2 122.0(4) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 Br01 121.3(3) . . ?
C11 C10 Br01 118.7(3) . . ?
C15 C16 N4 121.5(5) . . ?
C15 C16 C17 116.0(5) . . ?
N4 C16 C17 122.5(5) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C13 C18 C17 118.6(5) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C14 C13 C18 120.2(5) . . ?
C14 C13 Br02 120.1(4) . . ?
C18 C13 Br02 119.7(4) . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 N3 115.2(5) . . ?
C16 C17 N3 122.0(5) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 H1A 120.5 . . ?
C6 C1 H1A 120.5 . . ?
C24 C19 C20 121.0(6) . . ?
C24 C19 S2 120.9(5) . . ?
C20 C19 S2 118.1(5) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.9(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C19 C24 C23 118.6(7) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C20 C21 C22 117.8(8) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C22 C23 C24 120.0(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 C21 122.4(8) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?

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
O2 S1 N1 C7 54.4(4) . . . . ?
O1 S1 N1 C7 -176.5(4) . . . . ?
C6 S1 N1 C7 -61.7(4) . . . . ?
O2 S1 C6 C1 -5.8(4) . . . . ?
O1 S1 C6 C1 -138.0(4) . . . . ?
N1 S1 C6 C1 111.6(4) . . . . ?
O2 S1 C6 C5 172.2(3) . . . . ?
O1 S1 C6 C5 40.0(4) . . . . ?
N1 S1 C6 C5 -70.4(4) . . . . ?
S1 N1 C7 C8 -21.8(6) . . . . ?
S1 N1 C7 C12 157.2(3) . . . . ?
O7 S2 N4 C16 -173.8(4) . . . . ?
O8 S2 N4 C16 58.4(5) . . . . ?
C19 S2 N4 C16 -58.3(5) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
N1 C7 C12 C11 -179.1(4) . . . . ?
C8 C7 C12 N2 -176.7(4) . . . . ?
N1 C7 C12 N2 4.2(6) . . . . ?
O4 N2 C12 C11 -159.0(4) . . . . ?
O3 N2 C12 C11 19.5(6) . . . . ?
O4 N2 C12 C7 17.9(6) . . . . ?
O3 N2 C12 C7 -163.6(4) . . . . ?
C7 C12 C11 C10 0.7(7) . . . . ?
N2 C12 C11 C10 177.6(4) . . . . ?
C12 C11 C10 C9 -1.1(7) . . . . ?
C12 C11 C10 Br01 -179.5(3) . . . . ?
S2 N4 C16 C15 -24.9(7) . . . . ?
S2 N4 C16 C17 157.0(4) . . . . ?
N1 C7 C8 C9 178.8(4) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
C11 C10 C9 C8 0.8(7) . . . . ?
Br01 C10 C9 C8 179.2(3) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C1 C6 C5 C4 -0.9(7) . . . . ?
S1 C6 C5 C4 -179.0(4) . . . . ?
C17 C18 C13 C14 -0.3(7) . . . . ?
C17 C18 C13 Br02 179.5(4) . . . . ?
C13 C18 C17 C16 0.2(7) . . . . ?
C13 C18 C17 N3 -178.3(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
N4 C16 C17 C18 178.6(4) . . . . ?
C15 C16 C17 N3 178.7(4) . . . . ?
N4 C16 C17 N3 -3.1(7) . . . . ?
O6 N3 C17 C18 14.3(7) . . . . ?
O5 N3 C17 C18 -166.9(5) . . . . ?
O6 N3 C17 C16 -164.1(5) . . . . ?
O5 N3 C17 C16 14.6(7) . . . . ?
C5 C6 C1 C2 -0.7(7) . . . . ?
S1 C6 C1 C2 177.4(4) . . . . ?
O7 S2 C19 C24 -136.2(4) . . . . ?
O8 S2 C19 C24 -3.3(5) . . . . ?
N4 S2 C19 C24 113.2(4) . . . . ?
O7 S2 C19 C20 44.1(5) . . . . ?
O8 S2 C19 C20 176.9(4) . . . . ?
N4 S2 C19 C20 -66.5(4) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
Br02 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
N4 C16 C15 C14 -179.0(5) . . . . ?
C17 C16 C15 C14 -0.8(8) . . . . ?
C20 C19 C24 C23 -0.7(8) . . . . ?
S2 C19 C24 C23 179.5(4) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C6 C5 C4 C3 1.0(8) . . . . ?
C24 C19 C20 C21 0.2(8) . . . . ?
S2 C19 C20 C21 180.0(5) . . . . ?
C6 C1 C2 C3 2.2(8) . . . . ?
C4 C3 C2 C1 -2.1(8) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C19 C24 C23 C22 0.4(9) . . . . ?
C24 C23 C22 C21 0.4(11) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.86 2.02 2.648(5) 129.2 .
N4 H4A O5 0.86 1.99 2.593(6) 125.8 .
C8 H8 O2 0.93 2.37 3.046(6) 129.1 .
C5 H5 Br01 0.93 2.95 3.848(5) 164.0 1_545
C15 H15 O8 0.93 2.39 3.060(7) 129.2 .

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.068

