# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2022664'
loop_
_audit_author_name
_audit_author_address
bromophenylsulfane 'Jiangsu Vocational College of Medicine'
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H14 Br N S2'
_chemical_formula_weight         424.36

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.4365(5)
_cell_length_b                   9.6809(7)
_cell_length_c                   20.5558(11)
_cell_angle_alpha                89.393(3)
_cell_angle_beta                 88.231(3)
_cell_angle_gamma                74.156(3)
_cell_volume                     1805.64(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5301
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.511
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15061
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         26.772
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7459
_reflns_number_gt                4769
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²+0.1540P] 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         7459
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
Br1 Br 0.64231(9) 1.30113(8) -0.06199(3) 0.0929(3) Uani 1 1 d . . . . .
Br2 Br 0.15353(7) 1.37662(6) -0.05201(3) 0.0703(2) Uani 1 1 d . . . . .
C1 C 0.2279(4) 0.7485(4) 0.52697(17) 0.0246(8) Uani 1 1 d . . . . .
C2 C 0.3497(4) 0.7987(4) 0.32521(17) 0.0254(8) Uani 1 1 d . . . . .
C3 C 0.1671(4) 0.8348(4) 0.41286(18) 0.0329(9) Uani 1 1 d . . . . .
H3 H 0.069321 0.871905 0.426551 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2696(4) 0.7635(4) 0.45791(17) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.3336(4) 0.6936(4) 0.57375(18) 0.0338(9) Uani 1 1 d . . . . .
H5 H 0.432649 0.663973 0.561008 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4126(4) 0.7088(5) 0.43389(18) 0.0346(10) Uani 1 1 d . . . . .
H6 H 0.484239 0.659215 0.462098 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0820(4) 0.7904(4) 0.54923(19) 0.0335(9) Uani 1 1 d . . . . .
H7 H 0.008540 0.827394 0.519642 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4526(4) 0.7250(5) 0.37024(19) 0.0360(10) Uani 1 1 d . . . . .
H8 H 0.550168 0.686203 0.356532 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2060(4) 0.8521(4) 0.34885(18) 0.0324(9) Uani 1 1 d . . . . .
H9 H 0.133937 0.900983 0.320647 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1491(4) 0.7252(4) 0.65880(19) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.123093 0.717984 0.702462 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0425(4) 0.7788(5) 0.61425(19) 0.0371(10) Uani 1 1 d . . . . .
H11 H -0.056178 0.807467 0.627602 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2937(4) 0.6825(5) 0.6385(2) 0.0413(11) Uani 1 1 d . . . . .
H12 H 0.366159 0.645513 0.668571 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3931(4) 0.8194(4) 0.25793(18) 0.0285(8) Uani 1 1 d . . . . .
C14 C 0.4918(5) 0.5556(5) 0.2157(2) 0.0387(10) Uani 1 1 d . . . . .
C15 C 0.3279(4) 0.9195(4) 0.21415(19) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.372625 0.911285 0.172892 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1707(4) 1.1459(5) 0.1481(2) 0.0367(10) Uani 1 1 d . . . . .
C17 C 0.0752(5) 1.1272(5) 0.1017(2) 0.0451(11) Uani 1 1 d . . . . .
H17 H 0.013446 1.068619 0.110500 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1612(5) 1.2834(5) 0.0296(2) 0.0461(12) Uani 1 1 d . . . . .
C19 C 0.0710(5) 1.1957(6) 0.0417(2) 0.0530(13) Uani 1 1 d . . . . .
H19 H 0.007677 1.182312 0.010085 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2601(5) 1.2355(5) 0.1347(2) 0.0447(11) Uani 1 1 d . . . . .
H20 H 0.323301 1.250184 0.166151 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2558(5) 1.3031(5) 0.0752(2) 0.0521(13) Uani 1 1 d . . . . .
H21 H 0.317237 1.361837 0.066066 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8601(4) 0.7678(4) 0.32543(18) 0.0282(8) Uani 1 1 d . . . . .
C23 C 0.8820(4) 0.6369(4) 0.35797(19) 0.0359(10) Uani 1 1 d . . . . .
H23 H 0.928079 0.552576 0.335781 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7710(4) 0.7510(4) 0.45827(18) 0.0265(8) Uani 1 1 d . . . . .
C25 C 0.8378(4) 0.6287(4) 0.42159(18) 0.0314(9) Uani 1 1 d . . . . .
H25 H 0.852708 0.538907 0.441007 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7516(4) 0.8822(4) 0.42583(19) 0.0312(9) Uani 1 1 d . . . . .
H26 H 0.708224 0.966676 0.448418 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7266(4) 0.7424(4) 0.52750(18) 0.0282(8) Uani 1 1 d . . . . .
C28 C 0.7636(4) 0.6119(5) 0.56100(19) 0.0349(9) Uani 1 1 d . . . . .
H28 H 0.815879 0.528907 0.539335 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6475(4) 0.8637(4) 0.56254(19) 0.0328(9) Uani 1 1 d . . . . .
H29 H 0.620263 0.952348 0.541702 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7943(4) 0.8909(4) 0.36187(18) 0.0325(9) Uani 1 1 d . . . . .
H30 H 0.779155 0.980606 0.342324 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6093(4) 0.8541(5) 0.6272(2) 0.0406(10) Uani 1 1 d . . . . .
H31 H 0.556514 0.936127 0.649476 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7234(4) 0.6042(5) 0.6263(2) 0.0415(11) Uani 1 1 d . . . . .
H32 H 0.748079 0.516086 0.647627 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6484(4) 0.7242(5) 0.6593(2) 0.0405(10) Uani 1 1 d . . . . .
H33 H 0.623703 0.718639 0.703209 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9672(5) 0.5201(5) 0.2039(2) 0.0473(12) Uani 1 1 d . . . . .
C35 C 0.8508(4) 0.8758(4) 0.21224(19) 0.0315(9) Uani 1 1 d . . . . .
H35 H 0.897770 0.865471 0.171422 0.038 Uiso 1 1 calc R U . . .
C36 C 0.9079(4) 0.7761(4) 0.25737(18) 0.0301(9) Uani 1 1 d . . . . .
C37 C 0.6813(4) 1.0942(5) 0.1432(2) 0.0360(10) Uani 1 1 d . . . . .
C38 C 0.6563(5) 1.0157(5) 0.0904(2) 0.0433(11) Uani 1 1 d . . . . .
H38 H 0.647032 0.923123 0.096361 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6454(5) 1.0773(5) 0.0290(2) 0.0472(11) Uani 1 1 d . . . . .
H39 H 0.630583 1.025733 -0.006937 0.057 Uiso 1 1 calc R U . . .
C40 C 0.6946(5) 1.2311(5) 0.1343(2) 0.0433(11) Uani 1 1 d . . . . .
H40 H 0.714118 1.281914 0.169495 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6568(5) 1.2165(5) 0.0214(2) 0.0478(12) Uani 1 1 d . . . . .
C42 C 0.6792(5) 1.2936(5) 0.0732(2) 0.0513(12) Uani 1 1 d . . . . .
H42 H 0.684087 1.387632 0.067511 0.062 Uiso 1 1 calc R U . . .
N1 N 0.8988(5) 0.4453(5) 0.1890(2) 0.0625(12) Uani 1 1 d . . . . .
N2 N 0.4436(5) 0.4615(5) 0.2083(2) 0.0595(12) Uani 1 1 d . . . . .
S1 S 1.06154(11) 0.63568(13) 0.22695(6) 0.0443(3) Uani 1 1 d . . . . .
S2 S 0.55945(10) 0.69880(12) 0.22550(5) 0.0369(3) Uani 1 1 d . . . . .
S3 S 0.69688(12) 1.02247(13) 0.22327(5) 0.0430(3) Uani 1 1 d . . . . .
S4 S 0.17041(12) 1.06212(13) 0.22516(5) 0.0429(3) Uani 1 1 d . . . . .


_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 C41 1.885(4) . ?
Br2 C18 1.891(4) . ?
C1 C7 1.389(5) . ?
C1 C5 1.400(5) . ?
C1 C4 1.478(5) . ?
C2 C9 1.388(5) . ?
C2 C8 1.404(5) . ?
C2 C13 1.457(5) . ?
C3 C9 1.376(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(5) . ?
C5 C12 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C8 1.370(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.367(6) . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.348(5) . ?
C13 S2 1.795(4) . ?
C14 N2 1.138(6) . ?
C14 S2 1.693(5) . ?
C15 S4 1.741(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(6) . ?
C16 C20 1.385(6) . ?
C16 S4 1.773(4) . ?
C17 C19 1.390(6) . ?
C17 H17 0.9300 . ?
C18 C21 1.363(7) . ?
C18 C19 1.372(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.394(5) . ?
C22 C30 1.397(5) . ?
C22 C36 1.465(5) . ?
C23 C25 1.368(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(5) . ?
C24 C26 1.398(5) . ?
C24 C27 1.479(5) . ?
C25 H25 0.9300 . ?
C26 C30 1.372(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(5) . ?
C27 C29 1.400(5) . ?
C28 C32 1.390(5) . ?
C28 H28 0.9300 . ?
C29 C31 1.376(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.377(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N1 1.144(6) . ?
C34 S1 1.688(6) . ?
C35 C36 1.345(5) . ?
C35 S3 1.743(4) . ?
C35 H35 0.9300 . ?
C36 S1 1.797(4) . ?
C37 C40 1.375(6) . ?
C37 C38 1.393(6) . ?
C37 S3 1.775(4) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9300 . ?
C39 C41 1.388(7) . ?
C39 H39 0.9300 . ?
C40 C42 1.382(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(7) . ?
C42 H42 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
C7 C1 C5 116.4(3) . . ?
C7 C1 C4 121.8(3) . . ?
C5 C1 C4 121.8(3) . . ?
C9 C2 C8 116.1(3) . . ?
C9 C2 C13 122.3(3) . . ?
C8 C2 C13 121.5(3) . . ?
C9 C3 C4 122.2(3) . . ?
C9 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C6 C4 C3 115.8(3) . . ?
C6 C4 C1 122.3(3) . . ?
C3 C4 C1 121.9(3) . . ?
C12 C5 C1 121.4(3) . . ?
C12 C5 H5 119.3 . . ?
C1 C5 H5 119.3 . . ?
C8 C6 C4 122.6(3) . . ?
C8 C6 H6 118.7 . . ?
C4 C6 H6 118.7 . . ?
C11 C7 C1 122.0(4) . . ?
C11 C7 H7 119.0 . . ?
C1 C7 H7 119.0 . . ?
C6 C8 C2 121.5(3) . . ?
C6 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C3 C9 C2 121.8(3) . . ?
C3 C9 H9 119.1 . . ?
C2 C9 H9 119.1 . . ?
C12 C10 C11 119.5(4) . . ?
C12 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C7 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C7 C11 H11 120.0 . . ?
C10 C12 C5 120.7(4) . . ?
C10 C12 H12 119.6 . . ?
C5 C12 H12 119.6 . . ?
C15 C13 C2 129.9(3) . . ?
C15 C13 S2 112.1(3) . . ?
C2 C13 S2 117.9(3) . . ?
N2 C14 S2 178.3(5) . . ?
C13 C15 S4 128.1(3) . . ?
C13 C15 H15 115.9 . . ?
S4 C15 H15 115.9 . . ?
C17 C16 C20 119.4(4) . . ?
C17 C16 S4 119.4(3) . . ?
C20 C16 S4 121.1(3) . . ?
C16 C17 C19 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C19 C17 H17 120.0 . . ?
C21 C18 C19 121.1(4) . . ?
C21 C18 Br2 120.0(4) . . ?
C19 C18 Br2 118.9(4) . . ?
C18 C19 C17 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C21 C20 C16 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C20 H20 119.8 . . ?
C18 C21 C20 119.7(4) . . ?
C18 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C30 116.4(3) . . ?
C23 C22 C36 121.8(4) . . ?
C30 C22 C36 121.8(3) . . ?
C25 C23 C22 122.0(4) . . ?
C25 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C26 115.8(3) . . ?
C25 C24 C27 122.1(3) . . ?
C26 C24 C27 122.1(4) . . ?
C23 C25 C24 122.1(4) . . ?
C23 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C30 C26 C24 122.3(4) . . ?
C30 C26 H26 118.8 . . ?
C24 C26 H26 118.8 . . ?
C28 C27 C29 117.0(3) . . ?
C28 C27 C24 121.0(4) . . ?
C29 C27 C24 122.0(3) . . ?
C32 C28 C27 120.9(4) . . ?
C32 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C31 C29 C27 121.2(4) . . ?
C31 C29 H29 119.4 . . ?
C27 C29 H29 119.4 . . ?
C26 C30 C22 121.4(4) . . ?
C26 C30 H30 119.3 . . ?
C22 C30 H30 119.3 . . ?
C29 C31 C33 120.6(4) . . ?
C29 C31 H31 119.7 . . ?
C33 C31 H31 119.7 . . ?
C33 C32 C28 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C28 C32 H32 119.6 . . ?
C32 C33 C31 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C31 C33 H33 120.2 . . ?
N1 C34 S1 177.5(5) . . ?
C36 C35 S3 125.9(3) . . ?
C36 C35 H35 117.0 . . ?
S3 C35 H35 117.0 . . ?
C35 C36 C22 128.8(3) . . ?
C35 C36 S1 113.3(3) . . ?
C22 C36 S1 117.9(3) . . ?
C40 C37 C38 120.3(4) . . ?
C40 C37 S3 117.9(3) . . ?
C38 C37 S3 121.7(4) . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C41 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C41 C39 H39 120.3 . . ?
C37 C40 C42 120.3(4) . . ?
C37 C40 H40 119.9 . . ?
C42 C40 H40 119.9 . . ?
C42 C41 C39 121.3(4) . . ?
C42 C41 Br1 119.0(4) . . ?
C39 C41 Br1 119.7(4) . . ?
C41 C42 C40 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C40 C42 H42 120.3 . . ?
C34 S1 C36 98.1(2) . . ?
C14 S2 C13 97.07(19) . . ?
C35 S3 C37 100.11(18) . . ?
C15 S4 C16 98.97(18) . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.080



