# 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_0409d_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2102821'
loop_
_audit_author_name
_audit_author_address
'Shengguo Duan'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Br2 N2 O6 S2'
_chemical_formula_weight         682.39

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'
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'

_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                   9.708(3)
_cell_length_b                   10.645(3)
_cell_length_c                   14.207(4)
_cell_angle_alpha                86.106(4)
_cell_angle_beta                 71.609(3)
_cell_angle_gamma                84.982(4)
_cell_volume                     1386.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1975
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.117
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   ?
_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            8725
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6221
_reflns_number_gt                3561
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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] 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         6221
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_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 0.08310(9) 0.73417(8) -0.14550(5) 0.0915(3) Uani 1 1 d . . . . .
Br2 Br 0.29586(7) 1.03684(6) 0.68078(4) 0.0680(2) Uani 1 1 d . . . . .
S1 S 0.11740(14) 0.81373(11) 0.33354(9) 0.0407(3) Uani 1 1 d . . . . .
S2 S 0.03558(19) 0.40830(16) 0.32613(13) 0.0732(5) Uani 1 1 d . . . . .
O1 O 0.1452(4) 0.9047(3) 0.2525(2) 0.0548(9) Uani 1 1 d . . . . .
O2 O -0.0211(4) 0.7647(3) 0.3738(3) 0.0561(10) Uani 1 1 d . . . . .
O3 O 0.6725(4) 0.6362(4) 0.0933(3) 0.0704(12) Uani 1 1 d . . . . .
O4 O 0.4909(5) 0.8870(4) 0.1428(3) 0.0679(12) Uani 1 1 d . . . . .
O5 O 0.7397(4) 0.6769(4) 0.2244(3) 0.0621(11) Uani 1 1 d . . . . .
O6 O 0.3138(4) 0.4321(3) 0.2339(3) 0.0582(10) Uani 1 1 d . . . . .
N2 N 0.2354(4) 0.6895(3) 0.2935(3) 0.0338(8) Uani 1 1 d . . . . .
N3 N 0.4793(4) 0.5493(3) 0.3298(3) 0.0399(9) Uani 1 1 d . . . . .
C1 C 0.3552(12) 0.2126(7) 0.2079(7) 0.136(4) Uani 1 1 d . . . . .
H6 H 0.455217 0.207941 0.205900 0.204 Uiso 1 1 calc R U . . .
H5 H 0.340419 0.146142 0.170384 0.204 Uiso 1 1 calc R U . . .
H1 H 0.294050 0.203624 0.275466 0.204 Uiso 1 1 calc R U . . .
C2 C 0.3196(9) 0.3302(6) 0.1665(5) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.225974 0.328793 0.155719 0.097 Uiso 1 1 calc R U . . .
H4 H 0.392055 0.346205 0.102810 0.097 Uiso 1 1 calc R U . . .
C3 C 0.1924(6) 0.4663(4) 0.3030(4) 0.0441(12) Uani 1 1 d . . . . .
C4 C 0.2148(5) 0.5752(4) 0.3586(3) 0.0378(10) Uani 1 1 d . . . . .
H8 H 0.124050 0.591039 0.412723 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3822(5) 0.7127(4) 0.2378(3) 0.0338(10) Uani 1 1 d . . . . .
C6 C 0.4070(6) 0.8055(5) 0.1520(4) 0.0446(12) Uani 1 1 d . . . . .
C7 C 0.3342(6) 0.7891(5) 0.0768(3) 0.0454(12) Uani 1 1 d . . . . .
C8 C 0.2979(8) 0.8920(6) 0.0221(4) 0.0674(17) Uani 1 1 d . . . . .
H16 H 0.322907 0.971793 0.030680 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2246(8) 0.8770(6) -0.0453(4) 0.0734(19) Uani 1 1 d . . . . .
H13 H 0.199593 0.946167 -0.081685 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1894(6) 0.7586(6) -0.0574(4) 0.0612(15) Uani 1 1 d . . . . .
C11 C 0.2413(6) 0.9722(4) 0.5780(4) 0.0461(12) Uani 1 1 d . . . . .
C12 C 0.1220(6) 0.9023(5) 0.6023(4) 0.0499(13) Uani 1 1 d . . . . .
H22 H 0.068430 0.887299 0.668496 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0825(6) 0.8545(4) 0.5278(4) 0.0433(11) Uani 1 1 d . . . . .
H21 H 0.000282 0.808730 0.543136 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1664(5) 0.8751(4) 0.4291(3) 0.0374(11) Uani 1 1 d . . . . .
C15 C 0.2858(6) 0.9466(4) 0.4062(4) 0.0457(12) Uani 1 1 d . . . . .
H2 H 0.340089 0.961472 0.340191 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3248(6) 0.9957(5) 0.4803(4) 0.0512(13) Uani 1 1 d . . . . .
H3 H 0.405278 1.043567 0.465297 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3373(5) 0.5530(4) 0.4062(3) 0.0387(11) Uani 1 1 d . . . . .
H9 H 0.331692 0.626120 0.445891 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4949(5) 0.6414(4) 0.2534(3) 0.0372(10) Uani 1 1 d . . . . .
C19 C 0.6431(5) 0.6510(5) 0.1805(4) 0.0461(12) Uani 1 1 d . . . . .
C20 C 0.8907(7) 0.6852(8) 0.1597(5) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.942123 0.603654 0.157612 0.132 Uiso 1 1 calc R U . . .
H10 H 0.937507 0.744373 0.185277 0.132 Uiso 1 1 calc R U . . .
H12 H 0.891009 0.712880 0.093880 0.132 Uiso 1 1 calc R U . . .
C21 C 0.2256(6) 0.6549(5) -0.0057(4) 0.0568(14) Uani 1 1 d . . . . .
H15 H 0.201111 0.575294 -0.015193 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2985(6) 0.6705(5) 0.0606(4) 0.0498(13) Uani 1 1 d . . . . .
H14 H 0.324785 0.600275 0.095436 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5774(6) 0.4447(5) 0.3231(4) 0.0565(14) Uani 1 1 d . . . . .
H20 H 0.664435 0.443165 0.271130 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5522(8) 0.3462(5) 0.3879(5) 0.0664(17) Uani 1 1 d . . . . .
H17 H 0.620972 0.278006 0.381084 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4208(8) 0.3462(5) 0.4668(5) 0.0640(16) Uani 1 1 d . . . . .
H18 H 0.404991 0.279176 0.513557 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3211(7) 0.4386(5) 0.4753(4) 0.0559(14) Uani 1 1 d . . . . .
H19 H 0.234719 0.433369 0.527397 0.067 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 C10 1.899(5) . ?
Br2 C11 1.890(5) . ?
S1 O2 1.416(4) . ?
S1 O1 1.426(4) . ?
S1 N2 1.677(4) . ?
S1 C14 1.755(5) . ?
S2 C3 1.621(5) . ?
O3 C19 1.199(6) . ?
O4 C6 1.214(6) . ?
O5 C19 1.334(6) . ?
O5 C20 1.471(7) . ?
O6 C3 1.316(6) . ?
O6 C2 1.480(7) . ?
N2 C5 1.429(6) . ?
N2 C4 1.465(6) . ?
N3 C23 1.389(6) . ?
N3 C18 1.391(6) . ?
N3 C17 1.460(6) . ?
C1 C2 1.408(10) . ?
C1 H6 0.9600 . ?
C1 H5 0.9600 . ?
C1 H1 0.9600 . ?
C2 H7 0.9700 . ?
C2 H4 0.9700 . ?
C3 C4 1.513(6) . ?
C4 C17 1.538(6) . ?
C4 H8 0.9800 . ?
C5 C18 1.345(6) . ?
C5 C6 1.488(7) . ?
C6 C7 1.481(7) . ?
C7 C8 1.384(7) . ?
C7 C22 1.390(7) . ?
C8 C9 1.385(8) . ?
C8 H16 0.9300 . ?
C9 C10 1.370(9) . ?
C9 H13 0.9300 . ?
C10 C21 1.366(8) . ?
C11 C12 1.371(8) . ?
C11 C16 1.388(7) . ?
C12 C13 1.375(7) . ?
C12 H22 0.9300 . ?
C13 C14 1.395(7) . ?
C13 H21 0.9300 . ?
C14 C15 1.383(7) . ?
C15 C16 1.373(7) . ?
C15 H2 0.9300 . ?
C16 H3 0.9300 . ?
C17 C26 1.498(7) . ?
C17 H9 0.9800 . ?
C18 C19 1.492(7) . ?
C20 H11 0.9600 . ?
C20 H10 0.9600 . ?
C20 H12 0.9600 . ?
C21 C22 1.370(7) . ?
C21 H15 0.9300 . ?
C22 H14 0.9300 . ?
C23 C24 1.334(8) . ?
C23 H20 0.9300 . ?
C24 C25 1.407(9) . ?
C24 H17 0.9300 . ?
C25 C26 1.302(8) . ?
C25 H18 0.9300 . ?
C26 H19 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 120.9(2) . . ?
O2 S1 N2 106.0(2) . . ?
O1 S1 N2 105.8(2) . . ?
O2 S1 C14 109.2(2) . . ?
O1 S1 C14 107.8(2) . . ?
N2 S1 C14 106.2(2) . . ?
C19 O5 C20 116.3(4) . . ?
C3 O6 C2 121.3(5) . . ?
C5 N2 C4 116.3(4) . . ?
C5 N2 S1 118.3(3) . . ?
C4 N2 S1 116.3(3) . . ?
C23 N3 C18 122.3(4) . . ?
C23 N3 C17 120.7(4) . . ?
C18 N3 C17 115.4(4) . . ?
C2 C1 H6 109.5 . . ?
C2 C1 H5 109.5 . . ?
H6 C1 H5 109.5 . . ?
C2 C1 H1 109.5 . . ?
H6 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
C1 C2 O6 110.2(6) . . ?
C1 C2 H7 109.6 . . ?
O6 C2 H7 109.6 . . ?
C1 C2 H4 109.6 . . ?
O6 C2 H4 109.6 . . ?
H7 C2 H4 108.1 . . ?
O6 C3 C4 110.6(4) . . ?
O6 C3 S2 126.9(4) . . ?
C4 C3 S2 122.5(4) . . ?
N2 C4 C3 109.7(4) . . ?
N2 C4 C17 110.4(4) . . ?
C3 C4 C17 115.9(4) . . ?
N2 C4 H8 106.8 . . ?
C3 C4 H8 106.8 . . ?
C17 C4 H8 106.8 . . ?
C18 C5 N2 121.2(4) . . ?
C18 C5 C6 120.2(4) . . ?
N2 C5 C6 118.0(4) . . ?
O4 C6 C7 122.3(4) . . ?
O4 C6 C5 119.7(4) . . ?
C7 C6 C5 117.8(4) . . ?
C8 C7 C22 118.4(5) . . ?
C8 C7 C6 120.7(5) . . ?
C22 C7 C6 120.9(4) . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H16 119.7 . . ?
C9 C8 H16 119.7 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H13 120.5 . . ?
C8 C9 H13 120.5 . . ?
C21 C10 C9 121.9(5) . . ?
C21 C10 Br1 117.6(5) . . ?
C9 C10 Br1 120.4(5) . . ?
C12 C11 C16 122.1(5) . . ?
C12 C11 Br2 119.1(4) . . ?
C16 C11 Br2 118.8(4) . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H22 120.4 . . ?
C13 C12 H22 120.4 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H21 120.2 . . ?
C14 C13 H21 120.2 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 S1 119.8(4) . . ?
C13 C14 S1 119.9(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H2 119.8 . . ?
C14 C15 H2 119.8 . . ?
C15 C16 C11 118.4(5) . . ?
C15 C16 H3 120.8 . . ?
C11 C16 H3 120.8 . . ?
N3 C17 C26 111.9(4) . . ?
N3 C17 C4 110.4(4) . . ?
C26 C17 C4 113.1(4) . . ?
N3 C17 H9 107.0 . . ?
C26 C17 H9 107.0 . . ?
C4 C17 H9 107.0 . . ?
C5 C18 N3 123.3(4) . . ?
C5 C18 C19 119.2(4) . . ?
N3 C18 C19 117.2(4) . . ?
O3 C19 O5 124.0(5) . . ?
O3 C19 C18 124.3(4) . . ?
O5 C19 C18 111.7(4) . . ?
O5 C20 H11 109.5 . . ?
O5 C20 H10 109.5 . . ?
H11 C20 H10 109.5 . . ?
O5 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
H10 C20 H12 109.5 . . ?
C10 C21 C22 118.8(5) . . ?
C10 C21 H15 120.6 . . ?
C22 C21 H15 120.6 . . ?
C21 C22 C7 121.3(5) . . ?
C21 C22 H14 119.3 . . ?
C7 C22 H14 119.3 . . ?
C24 C23 N3 122.9(6) . . ?
C24 C23 H20 118.5 . . ?
N3 C23 H20 118.5 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H17 120.3 . . ?
C25 C24 H17 120.3 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H18 119.5 . . ?
C24 C25 H18 119.5 . . ?
C25 C26 C17 123.9(6) . . ?
C25 C26 H19 118.1 . . ?
C17 C26 H19 118.1 . . ?

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 N2 C5 172.3(3) . . . . ?
O1 S1 N2 C5 42.8(3) . . . . ?
C14 S1 N2 C5 -71.7(3) . . . . ?
O2 S1 N2 C4 -41.8(3) . . . . ?
O1 S1 N2 C4 -171.4(3) . . . . ?
C14 S1 N2 C4 74.2(3) . . . . ?
C3 O6 C2 C1 -89.7(8) . . . . ?
C2 O6 C3 C4 -177.8(5) . . . . ?
C2 O6 C3 S2 -0.5(8) . . . . ?
C5 N2 C4 C3 -91.5(4) . . . . ?
S1 N2 C4 C3 121.9(4) . . . . ?
C5 N2 C4 C17 37.4(5) . . . . ?
S1 N2 C4 C17 -109.2(4) . . . . ?
O6 C3 C4 N2 69.9(5) . . . . ?
S2 C3 C4 N2 -107.6(4) . . . . ?
O6 C3 C4 C17 -56.0(5) . . . . ?
S2 C3 C4 C17 126.5(4) . . . . ?
C4 N2 C5 C18 -7.5(5) . . . . ?
S1 N2 C5 C18 138.4(4) . . . . ?
C4 N2 C5 C6 163.7(4) . . . . ?
S1 N2 C5 C6 -50.4(5) . . . . ?
C18 C5 C6 O4 -56.7(7) . . . . ?
N2 C5 C6 O4 132.0(5) . . . . ?
C18 C5 C6 C7 119.3(5) . . . . ?
N2 C5 C6 C7 -52.0(6) . . . . ?
O4 C6 C7 C8 -32.3(8) . . . . ?
C5 C6 C7 C8 151.8(5) . . . . ?
O4 C6 C7 C22 148.8(5) . . . . ?
C5 C6 C7 C22 -27.2(7) . . . . ?
C22 C7 C8 C9 1.6(9) . . . . ?
C6 C7 C8 C9 -177.4(6) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
C8 C9 C10 C21 -0.5(10) . . . . ?
C8 C9 C10 Br1 177.8(5) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
Br2 C11 C12 C13 -179.7(4) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
C12 C13 C14 S1 179.6(4) . . . . ?
O2 S1 C14 C15 -169.4(4) . . . . ?
O1 S1 C14 C15 -36.4(4) . . . . ?
N2 S1 C14 C15 76.7(4) . . . . ?
O2 S1 C14 C13 8.8(4) . . . . ?
O1 S1 C14 C13 141.9(4) . . . . ?
N2 S1 C14 C13 -105.1(4) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
S1 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C12 C11 C16 C15 -0.2(8) . . . . ?
Br2 C11 C16 C15 178.9(4) . . . . ?
C23 N3 C17 C26 4.1(6) . . . . ?
C18 N3 C17 C26 170.2(4) . . . . ?
C23 N3 C17 C4 -122.9(4) . . . . ?
C18 N3 C17 C4 43.2(5) . . . . ?
N2 C4 C17 N3 -54.9(5) . . . . ?
C3 C4 C17 N3 70.6(5) . . . . ?
N2 C4 C17 C26 178.9(4) . . . . ?
C3 C4 C17 C26 -55.6(6) . . . . ?
N2 C5 C18 N3 -6.4(6) . . . . ?
C6 C5 C18 N3 -177.4(4) . . . . ?
N2 C5 C18 C19 167.4(4) . . . . ?
C6 C5 C18 C19 -3.6(6) . . . . ?
C23 N3 C18 C5 152.6(5) . . . . ?
C17 N3 C18 C5 -13.3(6) . . . . ?
C23 N3 C18 C19 -21.3(6) . . . . ?
C17 N3 C18 C19 172.8(4) . . . . ?
C20 O5 C19 O3 -0.9(8) . . . . ?
C20 O5 C19 C18 178.4(5) . . . . ?
C5 C18 C19 O3 -55.0(7) . . . . ?
N3 C18 C19 O3 119.2(6) . . . . ?
C5 C18 C19 O5 125.7(5) . . . . ?
N3 C18 C19 O5 -60.2(5) . . . . ?
C9 C10 C21 C22 0.3(9) . . . . ?
Br1 C10 C21 C22 -178.1(4) . . . . ?
C10 C21 C22 C7 0.9(8) . . . . ?
C8 C7 C22 C21 -1.8(8) . . . . ?
C6 C7 C22 C21 177.1(5) . . . . ?
C18 N3 C23 C24 -169.0(5) . . . . ?
C17 N3 C23 C24 -3.9(8) . . . . ?
N3 C23 C24 C25 0.3(9) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C24 C25 C26 C17 -2.0(9) . . . . ?
N3 C17 C26 C25 -1.3(7) . . . . ?
C4 C17 C26 C25 124.2(6) . . . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_0714_0m
_database_code_depnum_ccdc_archive 'CCDC 2102822'
loop_
_audit_author_name
_audit_author_address
'Shengguo Duan'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 Br N2 O7 S2'
_chemical_formula_weight         639.48

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.860(6)
_cell_length_b                   36.16(3)
_cell_length_c                   9.697(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.082(12)
_cell_angle_gamma                90
_cell_volume                     2754(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3846
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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            23225
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             6388
_reflns_number_gt                3161
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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] 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         6388
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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_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 0.49858(10) 0.74552(2) 0.96284(8) 0.0882(3) Uani 1 1 d . . . . .
S1 S 0.21104(17) 0.58922(3) 0.21931(14) 0.0504(4) Uani 1 1 d . . . . .
S2 S 0.69512(15) 0.62633(3) 0.35796(14) 0.0507(4) Uani 1 1 d . . . . .
O1 O 0.4706(5) 0.57548(9) 0.6556(4) 0.0712(12) Uani 1 1 d . . . . .
O2 O 0.0989(5) 0.57523(8) 0.5839(4) 0.0597(10) Uani 1 1 d . . . . .
O3 O 0.1283(8) 0.53199(11) 0.4245(5) 0.119(2) Uani 1 1 d . . . . .
O4 O 0.1476(5) 0.60357(9) -0.0687(4) 0.0616(10) Uani 1 1 d . . . . .
O5 O 0.1615(5) 0.71245(8) 0.1738(4) 0.0619(10) Uani 1 1 d . . . . .
O6 O 0.7580(5) 0.61864(10) 0.4943(4) 0.0705(11) Uani 1 1 d . . . . .
O7 O 0.7569(5) 0.65720(10) 0.2835(5) 0.0697(11) Uani 1 1 d . . . . .
N1 N 0.1809(4) 0.65347(9) 0.0802(4) 0.0412(9) Uani 1 1 d . . . . .
N2 N 0.4855(4) 0.63431(9) 0.3732(4) 0.0406(9) Uani 1 1 d . . . . .
C1 C 0.5389(6) 0.63879(14) 0.8182(5) 0.0503(12) Uani 1 1 d . . . . .
H1 H 0.587764 0.616707 0.848705 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5527(6) 0.66985(14) 0.9000(6) 0.0578(14) Uani 1 1 d . . . . .
H2 H 0.612729 0.669156 0.984421 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4750(7) 0.70218(13) 0.8535(5) 0.0523(13) Uani 1 1 d . . . . .
C4 C 0.3828(7) 0.70392(13) 0.7310(5) 0.0509(12) Uani 1 1 d . . . . .
H4 H 0.327606 0.725615 0.703699 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3736(6) 0.67254(11) 0.6484(5) 0.0453(11) Uani 1 1 d . . . . .
H5 H 0.313739 0.673361 0.563986 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4528(6) 0.64002(12) 0.6906(5) 0.0430(11) Uani 1 1 d . . . . .
C7 C 0.4429(6) 0.60564(12) 0.6058(5) 0.0466(12) Uani 1 1 d . . . . .
C8 C 0.3926(6) 0.60878(11) 0.4546(5) 0.0422(11) Uani 1 1 d . . . . .
C9 C 0.2668(6) 0.58859(11) 0.3959(5) 0.0445(11) Uani 1 1 d . . . . .
C10 C 0.1579(7) 0.56186(13) 0.4724(6) 0.0551(14) Uani 1 1 d . . . . .
C11 C -0.0130(7) 0.55180(15) 0.6627(6) 0.0678(16) Uani 1 1 d . . . . .
H11A H -0.003427 0.558486 0.758516 0.102 Uiso 1 1 calc R U . . .
H11B H 0.019219 0.526382 0.652097 0.102 Uiso 1 1 calc R U . . .
H11C H -0.128561 0.555107 0.629520 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3984(5) 0.65197(12) 0.2605(5) 0.0404(11) Uani 1 1 d . . . . .
H12 H 0.427201 0.676144 0.238312 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2770(5) 0.63494(11) 0.1858(5) 0.0397(10) Uani 1 1 d . . . . .
C14 C 0.1307(6) 0.69124(11) 0.0810(5) 0.0443(11) Uani 1 1 d . . . . .
C15 C 0.0352(5) 0.69720(12) -0.0499(5) 0.0443(11) Uani 1 1 d . . . . .
C16 C -0.0349(7) 0.72931(14) -0.1051(6) 0.0580(14) Uani 1 1 d . . . . .
H16 H -0.030932 0.751522 -0.056749 0.070 Uiso 1 1 calc R U . . .
C17 C -0.1121(7) 0.72676(15) -0.2375(6) 0.0620(15) Uani 1 1 d . . . . .
H17 H -0.161113 0.747816 -0.277222 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1178(7) 0.69434(15) -0.3101(6) 0.0607(15) Uani 1 1 d . . . . .
H18 H -0.171455 0.693785 -0.397187 0.073 Uiso 1 1 calc R U . . .
C19 C -0.0452(6) 0.66235(14) -0.2564(5) 0.0521(13) Uani 1 1 d . . . . .
H19 H -0.046132 0.640436 -0.306658 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0298(5) 0.66426(12) -0.1236(5) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.1228(6) 0.63573(13) -0.0425(5) 0.0453(11) Uani 1 1 d . . . . .
C22 C 0.7083(6) 0.58609(13) 0.2577(6) 0.0475(12) Uani 1 1 d . . . . .
C23 C 0.7488(7) 0.58875(16) 0.1217(6) 0.0611(14) Uani 1 1 d . . . . .
H23 H 0.771783 0.611675 0.083089 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7552(8) 0.5571(2) 0.0428(7) 0.080(2) Uani 1 1 d . . . . .
H24 H 0.781426 0.558951 -0.049751 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7236(8) 0.52266(16) 0.0982(9) 0.080(2) Uani 1 1 d . . . . .
C26 C 0.6842(8) 0.52096(15) 0.2363(8) 0.0746(18) Uani 1 1 d . . . . .
H26 H 0.661871 0.498047 0.275265 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6772(7) 0.55183(14) 0.3167(6) 0.0583(14) Uani 1 1 d . . . . .
H27 H 0.652005 0.549988 0.409418 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7363(10) 0.4883(2) 0.0101(9) 0.122(3) Uani 1 1 d . . . . .
H28A H 0.664272 0.469303 0.045464 0.183 Uiso 1 1 calc R U . . .
H28B H 0.852016 0.479731 0.012314 0.183 Uiso 1 1 calc R U . . .
H28C H 0.700622 0.493935 -0.083203 0.183 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 C3 1.897(5) . ?
S1 C9 1.752(5) . ?
S1 C13 1.767(4) . ?
S2 O6 1.422(4) . ?
S2 O7 1.425(4) . ?
S2 N2 1.685(4) . ?
S2 C22 1.755(5) . ?
O1 C7 1.210(5) . ?
O2 C10 1.286(6) . ?
O2 C11 1.458(6) . ?
O3 C10 1.195(6) . ?
O4 C21 1.208(5) . ?
O5 C14 1.200(5) . ?
N1 C21 1.413(5) . ?
N1 C13 1.418(5) . ?
N1 C14 1.422(5) . ?
N2 C12 1.420(5) . ?
N2 C8 1.432(6) . ?
C1 C2 1.377(7) . ?
C1 C6 1.388(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(6) . ?
C7 C8 1.509(7) . ?
C8 C9 1.339(6) . ?
C9 C10 1.504(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.328(6) . ?
C12 H12 0.9300 . ?
C14 C15 1.467(6) . ?
C15 C16 1.384(6) . ?
C15 C20 1.388(6) . ?
C16 C17 1.403(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.475(6) . ?
C22 C23 1.372(8) . ?
C22 C27 1.390(7) . ?
C23 C24 1.379(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(10) . ?
C25 C28 1.514(8) . ?
C26 C27 1.364(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C9 S1 C13 97.3(2) . . ?
O6 S2 O7 120.8(2) . . ?
O6 S2 N2 105.1(2) . . ?
O7 S2 N2 105.2(2) . . ?
O6 S2 C22 109.1(2) . . ?
O7 S2 C22 109.9(3) . . ?
N2 S2 C22 105.5(2) . . ?
C10 O2 C11 117.7(4) . . ?
C21 N1 C13 122.7(3) . . ?
C21 N1 C14 111.1(3) . . ?
C13 N1 C14 126.2(3) . . ?
C12 N2 C8 118.2(3) . . ?
C12 N2 S2 117.1(3) . . ?
C8 N2 S2 117.2(3) . . ?
C2 C1 C6 120.9(5) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 Br1 119.0(4) . . ?
C2 C3 Br1 118.8(4) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 122.0(4) . . ?
C1 C6 C7 118.6(4) . . ?
O1 C7 C6 121.7(4) . . ?
O1 C7 C8 119.6(4) . . ?
C6 C7 C8 118.7(4) . . ?
C9 C8 N2 120.0(4) . . ?
C9 C8 C7 122.4(4) . . ?
N2 C8 C7 117.6(3) . . ?
C8 C9 C10 124.4(5) . . ?
C8 C9 S1 124.2(4) . . ?
C10 C9 S1 111.3(3) . . ?
O3 C10 O2 126.5(6) . . ?
O3 C10 C9 119.7(6) . . ?
O2 C10 C9 113.7(4) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 121.9(4) . . ?
C13 C12 H12 119.1 . . ?
N2 C12 H12 119.1 . . ?
C12 C13 N1 121.9(4) . . ?
C12 C13 S1 122.9(3) . . ?
N1 C13 S1 115.0(3) . . ?
O5 C14 N1 124.7(4) . . ?
O5 C14 C15 129.6(4) . . ?
N1 C14 C15 105.6(4) . . ?
C16 C15 C20 121.1(4) . . ?
C16 C15 C14 129.9(4) . . ?
C20 C15 C14 108.9(4) . . ?
C15 C16 C17 116.8(5) . . ?
C15 C16 H16 121.6 . . ?
C17 C16 H16 121.6 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 117.4(5) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 C21 108.7(4) . . ?
C19 C20 C21 129.8(4) . . ?
O4 C21 N1 124.4(4) . . ?
O4 C21 C20 130.0(4) . . ?
N1 C21 C20 105.7(4) . . ?
C23 C22 C27 120.6(5) . . ?
C23 C22 S2 119.7(4) . . ?
C27 C22 S2 119.8(4) . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C28 120.2(7) . . ?
C26 C25 C28 122.0(7) . . ?
C27 C26 C25 122.1(6) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 118.9(6) . . ?
C26 C27 H27 120.6 . . ?
C22 C27 H27 120.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O6 S2 N2 C12 164.1(3) . . . . ?
O7 S2 N2 C12 35.6(4) . . . . ?
C22 S2 N2 C12 -80.7(3) . . . . ?
O6 S2 N2 C8 -46.5(4) . . . . ?
O7 S2 N2 C8 -175.0(3) . . . . ?
C22 S2 N2 C8 68.8(4) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 Br1 -178.2(4) . . . . ?
C2 C3 C4 C5 -2.8(8) . . . . ?
Br1 C3 C4 C5 176.8(4) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C2 C1 C6 C5 -2.9(8) . . . . ?
C2 C1 C6 C7 179.5(5) . . . . ?
C5 C6 C7 O1 -159.9(5) . . . . ?
C1 C6 C7 O1 17.7(7) . . . . ?
C5 C6 C7 C8 18.6(7) . . . . ?
C1 C6 C7 C8 -163.9(5) . . . . ?
C12 N2 C8 C9 32.1(6) . . . . ?
S2 N2 C8 C9 -117.0(4) . . . . ?
C12 N2 C8 C7 -148.3(4) . . . . ?
S2 N2 C8 C7 62.6(5) . . . . ?
O1 C7 C8 C9 50.6(7) . . . . ?
C6 C7 C8 C9 -127.9(5) . . . . ?
O1 C7 C8 N2 -129.0(5) . . . . ?
C6 C7 C8 N2 52.5(6) . . . . ?
N2 C8 C9 C10 -178.1(4) . . . . ?
C7 C8 C9 C10 2.3(7) . . . . ?
N2 C8 C9 S1 3.3(6) . . . . ?
C7 C8 C9 S1 -176.3(3) . . . . ?
C13 S1 C9 C8 -28.4(4) . . . . ?
C13 S1 C9 C10 152.8(3) . . . . ?
C11 O2 C10 O3 1.2(9) . . . . ?
C11 O2 C10 C9 177.9(4) . . . . ?
C8 C9 C10 O3 -135.2(6) . . . . ?
S1 C9 C10 O3 43.6(7) . . . . ?
C8 C9 C10 O2 47.9(7) . . . . ?
S1 C9 C10 O2 -133.4(4) . . . . ?
C8 N2 C12 C13 -34.2(6) . . . . ?
S2 N2 C12 C13 114.9(4) . . . . ?
N2 C12 C13 N1 174.9(4) . . . . ?
N2 C12 C13 S1 0.5(7) . . . . ?
C21 N1 C13 C12 145.4(5) . . . . ?
C14 N1 C13 C12 -34.3(7) . . . . ?
C21 N1 C13 S1 -39.7(6) . . . . ?
C14 N1 C13 S1 140.6(4) . . . . ?
C9 S1 C13 C12 26.5(5) . . . . ?
C9 S1 C13 N1 -148.4(3) . . . . ?
C21 N1 C14 O5 179.0(5) . . . . ?
C13 N1 C14 O5 -1.3(8) . . . . ?
C21 N1 C14 C15 0.0(5) . . . . ?
C13 N1 C14 C15 179.7(4) . . . . ?
O5 C14 C15 C16 4.8(9) . . . . ?
N1 C14 C15 C16 -176.4(5) . . . . ?
O5 C14 C15 C20 -178.7(5) . . . . ?
N1 C14 C15 C20 0.1(5) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
C14 C15 C16 C17 176.7(5) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C16 C15 C20 C19 0.6(7) . . . . ?
C14 C15 C20 C19 -176.3(4) . . . . ?
C16 C15 C20 C21 176.6(5) . . . . ?
C14 C15 C20 C21 -0.3(5) . . . . ?
C18 C19 C20 C15 -1.7(7) . . . . ?
C18 C19 C20 C21 -176.8(5) . . . . ?
C13 N1 C21 O4 0.7(8) . . . . ?
C14 N1 C21 O4 -179.6(5) . . . . ?
C13 N1 C21 C20 -179.9(4) . . . . ?
C14 N1 C21 C20 -0.2(5) . . . . ?
C15 C20 C21 O4 179.6(5) . . . . ?
C19 C20 C21 O4 -4.8(9) . . . . ?
C15 C20 C21 N1 0.3(5) . . . . ?
C19 C20 C21 N1 175.9(5) . . . . ?
O6 S2 C22 C23 -143.6(4) . . . . ?
O7 S2 C22 C23 -9.1(5) . . . . ?
N2 S2 C22 C23 103.9(4) . . . . ?
O6 S2 C22 C27 36.6(5) . . . . ?
O7 S2 C22 C27 171.1(4) . . . . ?
N2 S2 C22 C27 -75.9(4) . . . . ?
C27 C22 C23 C24 1.3(8) . . . . ?
S2 C22 C23 C24 -178.6(4) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C23 C24 C25 C28 -178.3(5) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C28 C25 C26 C27 178.2(5) . . . . ?
C25 C26 C27 C22 0.9(8) . . . . ?
C23 C22 C27 C26 -1.3(7) . . . . ?
S2 C22 C27 C26 178.5(4) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.115

