# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_200731e
_database_code_depnum_ccdc_archive 'CCDC 2043627'
loop_
_audit_author_name
_audit_author_address
'Hongru Chen'
;Wuhan University of Technology
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Br F N O4 S'
_chemical_formula_weight         428.27

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9939(12)
_cell_length_b                   10.6492(13)
_cell_length_c                   16.5159(19)
_cell_angle_alpha                98.666(3)
_cell_angle_beta                 99.199(3)
_cell_angle_gamma                90.008(2)
_cell_volume                     1714.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1391
_cell_measurement_theta_min      2.528
_cell_measurement_theta_max      27.502

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4285
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5865
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2340
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5876
_reflns_number_gt                2122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.070(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5876
_refine_ls_number_parameters     456
_refine_ls_number_restraints     1410
_refine_ls_R_factor_all          0.2372
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.3387
_refine_ls_wR_factor_gt          0.2947
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.1079(2) 0.2666(2) 0.32265(11) 0.0795(9) Uani 1 1 d U . .
Br2 Br 0.6684(2) 0.3196(2) 0.32258(11) 0.0795(9) Uani 1 1 d U . .
S1 S 0.0636(6) 0.6289(5) 0.9272(3) 0.0689(14) Uani 1 1 d U . .
S2 S 0.5639(6) 0.6319(5) 0.9262(3) 0.0709(14) Uani 1 1 d U . .
F1 F 0.1430(15) 0.7347(12) 0.9078(7) 0.110(4) Uani 1 1 d U . .
F2 F 0.6407(14) 0.7423(10) 0.9101(7) 0.101(4) Uani 1 1 d U . .
N1 N 0.2830(14) 0.2732(12) 0.6420(7) 0.053(2) Uani 1 1 d U . .
N2 N 0.7847(15) 0.2748(12) 0.6387(7) 0.056(2) Uani 1 1 d U . .
O1 O 0.5001(13) 0.1636(11) 0.8140(7) 0.075(3) Uani 1 1 d U . .
O2 O 0.4646(14) 0.0576(12) 0.6851(7) 0.082(4) Uani 1 1 d U . .
O3 O 0.0941(17) 0.6362(13) 1.0116(7) 0.102(4) Uani 1 1 d U . .
O4 O -0.0700(14) 0.6423(12) 0.8892(7) 0.085(4) Uani 1 1 d U . .
O5 O 0.9500(15) 0.1191(13) 0.8073(8) 0.090(3) Uani 1 1 d U . .
O6 O 1.0197(15) 0.1111(12) 0.6891(7) 0.087(4) Uani 1 1 d U . .
O7 O 0.5937(16) 0.6289(12) 1.0097(7) 0.094(4) Uani 1 1 d U . .
O8 O 0.4293(14) 0.6457(13) 0.8864(7) 0.083(4) Uani 1 1 d U . .
C1 C 0.444(2) 0.1494(17) 0.7339(10) 0.062(3) Uani 1 1 d U . .
C2 C 0.3555(19) 0.2574(16) 0.7192(9) 0.060(3) Uani 1 1 d U . .
C3 C 0.2993(18) 0.3257(15) 0.7789(9) 0.058(3) Uani 1 1 d U . .
H3 H 0.3241 0.3257 0.8356 0.070 Uiso 1 1 calc R . .
C4 C 0.1978(18) 0.3966(16) 0.7420(9) 0.054(3) Uani 1 1 d U . .
C5 C 0.1810(18) 0.3630(16) 0.6600(9) 0.057(3) Uani 1 1 d U . .
C6 C 0.0923(17) 0.3969(15) 0.5928(9) 0.056(3) Uani 1 1 d U . .
H6 H 0.0282 0.4580 0.6032 0.068 Uiso 1 1 calc R . .
C7 C 0.0957(18) 0.3452(15) 0.5138(9) 0.058(3) Uani 1 1 d U . .
H7 H 0.0267 0.3601 0.4717 0.070 Uiso 1 1 calc R . .
C8 C 0.2029(16) 0.2697(14) 0.4955(9) 0.048(3) Uani 1 1 d U . .
C9 C 0.3093(18) 0.2417(14) 0.5577(9) 0.049(3) Uani 1 1 d U . .
C10 C 0.4216(18) 0.1796(15) 0.5441(9) 0.059(3) Uani 1 1 d U . .
H10 H 0.4860 0.1621 0.5880 0.070 Uiso 1 1 calc R . .
C11 C 0.4395(18) 0.1411(14) 0.4603(9) 0.056(3) Uani 1 1 d U . .
H11 H 0.5179 0.1008 0.4479 0.067 Uiso 1 1 calc R . .
C12 C 0.3411(17) 0.1643(15) 0.3998(10) 0.055(3) Uani 1 1 d U . .
H12 H 0.3496 0.1325 0.3453 0.066 Uiso 1 1 calc R . .
C13 C 0.2336(18) 0.2291(15) 0.4130(9) 0.056(3) Uani 1 1 d U . .
C14 C 0.1072(19) 0.4908(16) 0.7832(9) 0.063(3) Uani 1 1 d U . .
H14A H 0.1212 0.5736 0.7678 0.075 Uiso 1 1 calc R . .
H14B H 0.0132 0.4648 0.7633 0.075 Uiso 1 1 calc R . .
C15 C 0.1351(19) 0.5005(15) 0.8761(9) 0.059(3) Uani 1 1 d U . .
H15A H 0.2325 0.5055 0.8943 0.071 Uiso 1 1 calc R . .
H15B H 0.1012 0.4236 0.8915 0.071 Uiso 1 1 calc R . .
C16 C 0.558(2) 0.0570(18) 0.8403(11) 0.085(4) Uani 1 1 d U . .
H16A H 0.6308 0.0308 0.8091 0.102 Uiso 1 1 calc R . .
H16B H 0.4912 -0.0117 0.8298 0.102 Uiso 1 1 calc R . .
C17 C 0.611(2) 0.080(2) 0.9254(12) 0.107(7) Uani 1 1 d U . .
H17A H 0.6796 0.1465 0.9357 0.161 Uiso 1 1 calc R . .
H17B H 0.6506 0.0040 0.9423 0.161 Uiso 1 1 calc R . .
H17C H 0.5397 0.1055 0.9564 0.161 Uiso 1 1 calc R . .
C18 C 0.946(2) 0.1489(18) 0.7296(11) 0.066(3) Uani 1 1 d U . .
C19 C 0.8271(19) 0.2360(16) 0.7150(10) 0.064(3) Uani 1 1 d U . .
C20 C 0.7756(18) 0.3095(15) 0.7745(10) 0.060(3) Uani 1 1 d U . .
H20 H 0.7850 0.2996 0.8301 0.072 Uiso 1 1 calc R . .
C21 C 0.7071(19) 0.4012(16) 0.7383(9) 0.059(3) Uani 1 1 d U . .
C22 C 0.7090(18) 0.3869(15) 0.6568(9) 0.056(3) Uani 1 1 d U . .
C23 C 0.6584(16) 0.4489(14) 0.5904(9) 0.053(3) Uani 1 1 d U . .
H23 H 0.6120 0.5234 0.6020 0.064 Uiso 1 1 calc R . .
C24 C 0.6704(17) 0.4123(15) 0.5158(9) 0.056(3) Uani 1 1 d U . .
H24 H 0.6406 0.4635 0.4759 0.067 Uiso 1 1 calc R . .
C25 C 0.7301(18) 0.2917(15) 0.4915(9) 0.057(3) Uani 1 1 d U . .
C26 C 0.7884(19) 0.2232(15) 0.5537(9) 0.057(3) Uani 1 1 d U . .
C27 C 0.8337(18) 0.0992(15) 0.5356(9) 0.059(3) Uani 1 1 d U . .
H27 H 0.8570 0.0496 0.5772 0.071 Uiso 1 1 calc R . .
C28 C 0.8424(18) 0.0543(15) 0.4565(10) 0.063(3) Uani 1 1 d U . .
H28 H 0.8773 -0.0261 0.4447 0.075 Uiso 1 1 calc R . .
C29 C 0.8033(17) 0.1192(15) 0.3930(9) 0.054(3) Uani 1 1 d U . .
H29 H 0.8103 0.0846 0.3388 0.065 Uiso 1 1 calc R . .
C30 C 0.7529(18) 0.2382(16) 0.4113(9) 0.058(3) Uani 1 1 d U . .
C31 C 0.6301(19) 0.5094(15) 0.7819(9) 0.061(3) Uani 1 1 d U . .
H31A H 0.6669 0.5904 0.7744 0.073 Uiso 1 1 calc R . .
H31B H 0.5354 0.5037 0.7564 0.073 Uiso 1 1 calc R . .
C32 C 0.6398(19) 0.5048(14) 0.8736(9) 0.058(3) Uani 1 1 d U . .
H32A H 0.7346 0.5038 0.8981 0.070 Uiso 1 1 calc R . .
H32B H 0.5971 0.4263 0.8808 0.070 Uiso 1 1 calc R . .
C33 C 1.044(2) 0.039(2) 0.8369(12) 0.092(5) Uani 1 1 d U . .
H33A H 1.0019 -0.0444 0.8341 0.111 Uiso 1 1 calc R . .
H33B H 1.1147 0.0290 0.8025 0.111 Uiso 1 1 calc R . .
C34 C 1.100(2) 0.082(2) 0.9160(14) 0.123(7) Uani 1 1 d U . .
H34A H 1.1606 0.1522 0.9172 0.185 Uiso 1 1 calc R . .
H34B H 1.1492 0.0152 0.9397 0.185 Uiso 1 1 calc R . .
H34C H 1.0296 0.1091 0.9476 0.185 Uiso 1 1 calc R . .


_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 C13 1.883(15) . ?
Br2 C30 1.898(14) . ?
S1 O3 1.369(12) . ?
S1 O4 1.399(14) . ?
S1 F1 1.480(13) . ?
S1 C15 1.714(16) . ?
S2 O7 1.369(12) . ?
S2 O8 1.417(14) . ?
S2 F2 1.483(13) . ?
S2 C32 1.737(15) . ?
N1 C2 1.396(18) . ?
N1 C5 1.433(19) . ?
N1 C9 1.448(17) . ?
N2 C19 1.387(18) . ?
N2 C22 1.433(18) . ?
N2 C26 1.435(18) . ?
O1 C1 1.338(17) . ?
O1 C16 1.373(18) . ?
O2 C1 1.210(19) . ?
O5 C33 1.357(19) . ?
O5 C18 1.362(19) . ?
O6 C18 1.11(2) . ?
C1 C2 1.48(2) . ?
C2 C3 1.33(2) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.331(19) . ?
C4 C14 1.51(2) . ?
C5 C6 1.398(19) . ?
C6 C7 1.343(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.42(2) . ?
C8 C13 1.45(2) . ?
C9 C10 1.34(2) . ?
C10 C11 1.422(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.31(2) . ?
C12 H12 0.9300 . ?
C14 C15 1.503(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.40(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.52(2) . ?
C19 C20 1.33(2) . ?
C20 C21 1.35(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.335(19) . ?
C21 C31 1.54(2) . ?
C22 C23 1.392(19) . ?
C23 C24 1.260(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.44(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(19) . ?
C25 C30 1.41(2) . ?
C26 C27 1.401(19) . ?
C27 C28 1.337(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C31 C32 1.509(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.35(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O3 S1 O4 120.3(9) . . ?
O3 S1 F1 104.6(9) . . ?
O4 S1 F1 106.0(8) . . ?
O3 S1 C15 112.2(8) . . ?
O4 S1 C15 110.5(8) . . ?
F1 S1 C15 100.9(8) . . ?
O7 S2 O8 121.6(9) . . ?
O7 S2 F2 106.5(9) . . ?
O8 S2 F2 104.9(8) . . ?
O7 S2 C32 109.1(7) . . ?
O8 S2 C32 110.7(8) . . ?
F2 S2 C32 102.1(8) . . ?
C2 N1 C5 105.2(12) . . ?
C2 N1 C9 133.5(14) . . ?
C5 N1 C9 119.6(12) . . ?
C19 N2 C22 105.0(12) . . ?
C19 N2 C26 135.6(13) . . ?
C22 N2 C26 119.0(12) . . ?
C1 O1 C16 115.3(13) . . ?
C33 O5 C18 120.3(16) . . ?
O2 C1 O1 121.9(15) . . ?
O2 C1 C2 128.6(15) . . ?
O1 C1 C2 109.5(14) . . ?
C3 C2 N1 109.2(15) . . ?
C3 C2 C1 122.9(15) . . ?
N1 C2 C1 124.4(14) . . ?
C2 C3 C4 108.3(14) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
C5 C4 C3 109.3(15) . . ?
C5 C4 C14 122.0(15) . . ?
C3 C4 C14 128.5(13) . . ?
C4 C5 C6 135.0(17) . . ?
C4 C5 N1 107.6(14) . . ?
C6 C5 N1 117.5(14) . . ?
C7 C6 C5 122.9(16) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 119.5(15) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 122.5(14) . . ?
C7 C8 C13 125.1(13) . . ?
C9 C8 C13 111.6(14) . . ?
C10 C9 C8 125.7(15) . . ?
C10 C9 N1 119.0(13) . . ?
C8 C9 N1 115.0(14) . . ?
C9 C10 C11 117.8(15) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 118.5(16) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C11 123.6(16) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C8 122.5(15) . . ?
C12 C13 Br1 120.0(13) . . ?
C8 C13 Br1 117.5(12) . . ?
C15 C14 C4 111.8(13) . . ?
C15 C14 H14A 109.3 . . ?
C4 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C4 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 S1 114.0(11) . . ?
C14 C15 H15A 108.8 . . ?
S1 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
S1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O1 C16 C17 111.2(15) . . ?
O1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
O1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O5 122.1(19) . . ?
O6 C18 C19 131.2(18) . . ?
O5 C18 C19 106.8(16) . . ?
C20 C19 N2 110.5(14) . . ?
C20 C19 C18 125.0(15) . . ?
N2 C19 C18 122.3(15) . . ?
C19 C20 C21 106.6(15) . . ?
C19 C20 H20 126.7 . . ?
C21 C20 H20 126.7 . . ?
C22 C21 C20 112.2(15) . . ?
C22 C21 C31 121.6(14) . . ?
C20 C21 C31 126.2(14) . . ?
C21 C22 C23 137.5(16) . . ?
C21 C22 N2 105.6(13) . . ?
C23 C22 N2 116.9(14) . . ?
C24 C23 C22 125.3(16) . . ?
C24 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
C23 C24 C25 120.7(15) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C30 113.3(15) . . ?
C26 C25 C24 118.5(14) . . ?
C30 C25 C24 127.7(14) . . ?
C25 C26 C27 122.1(15) . . ?
C25 C26 N2 118.7(14) . . ?
C27 C26 N2 118.6(13) . . ?
C28 C27 C26 118.0(14) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 123.6(16) . . ?
C27 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C30 117.7(15) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C25 123.6(14) . . ?
C29 C30 Br2 118.5(11) . . ?
C25 C30 Br2 116.0(12) . . ?
C32 C31 C21 112.2(12) . . ?
C32 C31 H31A 109.2 . . ?
C21 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C21 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 S2 113.4(10) . . ?
C31 C32 H32A 108.9 . . ?
S2 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
S2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 O5 111.2(18) . . ?
C34 C33 H33A 109.4 . . ?
O5 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
O5 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C16 O1 C1 O2 -13(3) . . . . ?
C16 O1 C1 C2 165.3(17) . . . . ?
C5 N1 C2 C3 2.9(19) . . . . ?
C9 N1 C2 C3 167.5(17) . . . . ?
C5 N1 C2 C1 161.9(17) . . . . ?
C9 N1 C2 C1 -33(3) . . . . ?
O2 C1 C2 C3 153(2) . . . . ?
O1 C1 C2 C3 -25(3) . . . . ?
O2 C1 C2 N1 -3(3) . . . . ?
O1 C1 C2 N1 179.0(17) . . . . ?
N1 C2 C3 C4 -6(2) . . . . ?
C1 C2 C3 C4 -165.1(17) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C2 C3 C4 C14 -178.4(18) . . . . ?
C3 C4 C5 C6 177(2) . . . . ?
C14 C4 C5 C6 1(3) . . . . ?
C3 C4 C5 N1 -5(2) . . . . ?
C14 C4 C5 N1 179.9(15) . . . . ?
C2 N1 C5 C4 1.1(19) . . . . ?
C9 N1 C5 C4 -166.1(15) . . . . ?
C2 N1 C5 C6 179.9(16) . . . . ?
C9 N1 C5 C6 13(2) . . . . ?
C4 C5 C6 C7 -179(2) . . . . ?
N1 C5 C6 C7 3(3) . . . . ?
C5 C6 C7 C8 -10(3) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C6 C7 C8 C13 -167.1(17) . . . . ?
C7 C8 C9 C10 -173.5(17) . . . . ?
C13 C8 C9 C10 -4(2) . . . . ?
C7 C8 C9 N1 13(2) . . . . ?
C13 C8 C9 N1 -176.8(13) . . . . ?
C2 N1 C9 C10 3(3) . . . . ?
C5 N1 C9 C10 166.2(16) . . . . ?
C2 N1 C9 C8 177.1(16) . . . . ?
C5 N1 C9 C8 -20(2) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
N1 C9 C10 C11 175.2(14) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
C11 C12 C13 C8 -7(3) . . . . ?
C11 C12 C13 Br1 175.3(13) . . . . ?
C7 C8 C13 C12 175.6(18) . . . . ?
C9 C8 C13 C12 6(2) . . . . ?
C7 C8 C13 Br1 -7(2) . . . . ?
C9 C8 C13 Br1 -176.7(11) . . . . ?
C5 C4 C14 C15 172.8(18) . . . . ?
C3 C4 C14 C15 -2(3) . . . . ?
C4 C14 C15 S1 166.4(13) . . . . ?
O3 S1 C15 C14 -178.5(14) . . . . ?
O4 S1 C15 C14 44.3(17) . . . . ?
F1 S1 C15 C14 -67.6(15) . . . . ?
C1 O1 C16 C17 -178(2) . . . . ?
C33 O5 C18 O6 -2(3) . . . . ?
C33 O5 C18 C19 177.9(17) . . . . ?
C22 N2 C19 C20 4(2) . . . . ?
C26 N2 C19 C20 -168.1(19) . . . . ?
C22 N2 C19 C18 -159.4(16) . . . . ?
C26 N2 C19 C18 28(3) . . . . ?
O6 C18 C19 C20 -155(2) . . . . ?
O5 C18 C19 C20 25(3) . . . . ?
O6 C18 C19 N2 6(3) . . . . ?
O5 C18 C19 N2 -173.4(17) . . . . ?
N2 C19 C20 C21 -4(2) . . . . ?
C18 C19 C20 C21 159.2(18) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C19 C20 C21 C31 -179.8(19) . . . . ?
C20 C21 C22 C23 180(2) . . . . ?
C31 C21 C22 C23 2(4) . . . . ?
C20 C21 C22 N2 1(2) . . . . ?
C31 C21 C22 N2 -177.7(15) . . . . ?
C19 N2 C22 C21 -3(2) . . . . ?
C26 N2 C22 C21 171.0(16) . . . . ?
C19 N2 C22 C23 177.6(16) . . . . ?
C26 N2 C22 C23 -8(2) . . . . ?
C21 C22 C23 C24 -177(2) . . . . ?
N2 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C23 C24 C25 C26 -7(3) . . . . ?
C23 C24 C25 C30 -178.8(19) . . . . ?
C30 C25 C26 C27 -15(3) . . . . ?
C24 C25 C26 C27 172.2(17) . . . . ?
C30 C25 C26 N2 173.5(16) . . . . ?
C24 C25 C26 N2 1(3) . . . . ?
C19 N2 C26 C25 178(2) . . . . ?
C22 N2 C26 C25 7(2) . . . . ?
C19 N2 C26 C27 7(3) . . . . ?
C22 N2 C26 C27 -164.9(16) . . . . ?
C25 C26 C27 C28 12(3) . . . . ?
N2 C26 C27 C28 -177.0(16) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C25 -5(3) . . . . ?
C28 C29 C30 Br2 -169.2(14) . . . . ?
C26 C25 C30 C29 12(3) . . . . ?
C24 C25 C30 C29 -176.1(18) . . . . ?
C26 C25 C30 Br2 176.5(13) . . . . ?
C24 C25 C30 Br2 -12(3) . . . . ?
C22 C21 C31 C32 178.8(18) . . . . ?
C20 C21 C31 C32 1(3) . . . . ?
C21 C31 C32 S2 175.8(13) . . . . ?
O7 S2 C32 C31 -171.8(14) . . . . ?
O8 S2 C32 C31 51.9(17) . . . . ?
F2 S2 C32 C31 -59.4(15) . . . . ?
C18 O5 C33 C34 136(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.182
