# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1871132'
loop_
_audit_author_name
_audit_author_address
'Hu Ming'
;Nanchang Hangkong University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-02-25 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         'C22 H18 Br N O4 S2'
_chemical_formula_sum            'C22 H18 Br N O4 S2'
_chemical_formula_weight         504.40

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'
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'
O O 0.0106 0.0060 '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'

_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                   12.9721(15)
_cell_length_b                   11.6133(14)
_cell_length_c                   15.7313(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.6630(10)
_cell_angle_gamma                90
_cell_volume                     2186.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.29

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.532
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.099
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.777
_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            16519
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4060
_reflns_number_gt                2725
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0413P)²+0.8428P] 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         4060
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001

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 0.10384(3) 0.92277(3) 0.24118(3) 0.06753(16) Uani 1 1 d . . . . .
C1 C 0.2511(2) 0.8671(3) 0.3032(2) 0.0463(8) Uani 1 1 d . . . . .
C2 C 0.3015(3) 0.8840(3) 0.3971(2) 0.0566(9) Uani 1 1 d . . . . .
H2 H 0.263193 0.918806 0.429405 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4106(3) 0.8477(3) 0.4417(2) 0.0544(9) Uani 1 1 d . . . . .
H3 H 0.445916 0.857164 0.505115 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4677(2) 0.7976(3) 0.3931(2) 0.0426(7) Uani 1 1 d . . . . .
C5 C 0.4148(2) 0.7805(3) 0.2994(2) 0.0439(7) Uani 1 1 d . . . . .
H5 H 0.453020 0.746020 0.266849 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3053(2) 0.8146(3) 0.2540(2) 0.0456(8) Uani 1 1 d . . . . .
H6 H 0.268827 0.802233 0.190996 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5843(2) 0.7688(3) 0.4398(2) 0.0437(7) Uani 1 1 d . . . . .
C8 C 0.6893(2) 0.7460(3) 0.43044(19) 0.0409(7) Uani 1 1 d . . . . .
C9 C 0.7894(2) 0.5390(3) 0.5109(2) 0.0444(8) Uani 1 1 d . . . . .
C10 C 0.7327(3) 0.4790(3) 0.5543(2) 0.0517(8) Uani 1 1 d . . . . .
H10 H 0.655917 0.468316 0.525505 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7902(3) 0.4347(3) 0.6407(2) 0.0569(9) Uani 1 1 d . . . . .
H11 H 0.751775 0.393496 0.669869 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9047(3) 0.4502(3) 0.6852(2) 0.0535(9) Uani 1 1 d . . . . .
C13 C 0.9601(3) 0.5099(3) 0.6402(2) 0.0564(9) Uani 1 1 d . . . . .
H13 H 1.036890 0.520181 0.668967 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9041(2) 0.5550(3) 0.5530(2) 0.0490(8) Uani 1 1 d . . . . .
H14 H 0.942515 0.595254 0.523269 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9657(4) 0.4042(3) 0.7807(3) 0.0804(13) Uani 1 1 d . . . . .
H15A H 0.989022 0.326478 0.777138 0.121 Uiso 1 1 calc R U . . .
H15B H 0.917004 0.405383 0.813707 0.121 Uiso 1 1 calc R U . . .
H15C H 1.030015 0.451139 0.812267 0.121 Uiso 1 1 calc R U . . .
C16 C 0.9006(2) 0.8452(3) 0.4662(2) 0.0451(8) Uani 1 1 d . . . . .
C17 C 0.9659(3) 0.8011(3) 0.4227(2) 0.0521(8) Uani 1 1 d . . . . .
H17 H 0.935783 0.787415 0.359623 0.063 Uiso 1 1 calc R U . . .
C18 C 1.0771(3) 0.7774(3) 0.4745(2) 0.0535(9) Uani 1 1 d . . . . .
H18 H 1.121365 0.746537 0.445602 0.064 Uiso 1 1 calc R U . . .
C19 C 1.1237(2) 0.7987(3) 0.5677(2) 0.0501(8) Uani 1 1 d . . . . .
C20 C 1.0571(3) 0.8461(3) 0.6093(2) 0.0588(9) Uani 1 1 d . . . . .
H20 H 1.088021 0.862615 0.671961 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9463(3) 0.8694(3) 0.5598(2) 0.0555(9) Uani 1 1 d . . . . .
H21 H 0.902371 0.900997 0.588628 0.067 Uiso 1 1 calc R U . . .
C22 C 1.2439(3) 0.7692(4) 0.6232(3) 0.0716(11) Uani 1 1 d . . . . .
H22A H 1.248303 0.693617 0.649076 0.107 Uiso 1 1 calc R U . . .
H22B H 1.274806 0.824345 0.671999 0.107 Uiso 1 1 calc R U . . .
H22C H 1.285270 0.770956 0.584142 0.107 Uiso 1 1 calc R U . . .
O1 O 0.60920(17) 0.5483(2) 0.36314(16) 0.0670(7) Uani 1 1 d . . . . .
O2 O 0.78581(19) 0.6087(2) 0.35137(15) 0.0603(6) Uani 1 1 d . . . . .
O3 O 0.72035(19) 0.96253(19) 0.44265(16) 0.0629(6) Uani 1 1 d . . . . .
O4 O 0.73280(19) 0.8646(2) 0.30799(15) 0.0629(6) Uani 1 1 d . . . . .
N1 N 0.6629(2) 0.7577(2) 0.51681(16) 0.0506(7) Uani 1 1 d . . . . .
S1 S 0.71593(6) 0.60163(7) 0.40276(6) 0.0479(2) Uani 1 1 d . . . . .
S2 S 0.75767(6) 0.86717(7) 0.40434(6) 0.0481(2) 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 C1 1.893(3) . ?
C1 C6 1.374(4) . ?
C1 C2 1.379(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 C7 1.443(4) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.254(3) . ?
C7 C8 1.450(4) . ?
C8 N1 1.530(4) . ?
C8 S2 1.793(3) . ?
C8 S1 1.799(3) . ?
C9 C10 1.371(4) . ?
C9 C14 1.389(4) . ?
C9 S1 1.756(3) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 C15 1.501(5) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.376(4) . ?
C16 C21 1.388(4) . ?
C16 S2 1.750(3) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C22 1.504(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1 S1 1.423(2) . ?
O2 S1 1.431(2) . ?
O3 S2 1.431(2) . ?
O4 S2 1.423(2) . ?

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
C6 C1 C2 122.1(3) . . ?
C6 C1 Br1 119.7(2) . . ?
C2 C1 Br1 118.2(2) . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C7 119.8(3) . . ?
C5 C4 C7 120.1(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C4 144.9(3) . . ?
N1 C7 C8 68.5(2) . . ?
C4 C7 C8 146.3(3) . . ?
C7 C8 N1 49.68(16) . . ?
C7 C8 S2 116.6(2) . . ?
N1 C8 S2 115.7(2) . . ?
C7 C8 S1 118.0(2) . . ?
N1 C8 S1 115.3(2) . . ?
S2 C8 S1 121.21(17) . . ?
C10 C9 C14 120.8(3) . . ?
C10 C9 S1 119.9(2) . . ?
C14 C9 S1 119.2(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C15 121.1(3) . . ?
C11 C12 C15 120.5(4) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.6(3) . . ?
C17 C16 S2 120.1(2) . . ?
C21 C16 S2 119.2(2) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 C22 120.6(3) . . ?
C20 C19 C22 120.8(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 N1 C8 61.8(2) . . ?
O1 S1 O2 119.93(15) . . ?
O1 S1 C9 108.49(15) . . ?
O2 S1 C9 110.23(14) . . ?
O1 S1 C8 105.50(14) . . ?
O2 S1 C8 107.81(14) . . ?
C9 S1 C8 103.57(14) . . ?
O4 S2 O3 119.35(15) . . ?
O4 S2 C16 110.25(15) . . ?
O3 S2 C16 109.68(14) . . ?
O4 S2 C8 107.34(14) . . ?
O3 S2 C8 103.50(14) . . ?
C16 S2 C8 105.64(14) . . ?

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
C6 C1 C2 C3 0.8(5) . . . . ?
Br1 C1 C2 C3 -177.3(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C3 C4 C7 175.0(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C7 C4 C5 C6 -176.0(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
Br1 C1 C6 C5 176.3(2) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C3 C4 C7 N1 12.3(7) . . . . ?
C5 C4 C7 N1 -171.0(4) . . . . ?
C3 C4 C7 C8 -157.6(4) . . . . ?
C5 C4 C7 C8 19.2(7) . . . . ?
C4 C7 C8 N1 173.7(6) . . . . ?
N1 C7 C8 S2 -102.2(2) . . . . ?
C4 C7 C8 S2 71.5(6) . . . . ?
N1 C7 C8 S1 100.6(2) . . . . ?
C4 C7 C8 S1 -85.7(5) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
S1 C9 C10 C11 -177.1(2) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C15 178.2(3) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C15 C12 C13 C14 -178.5(3) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
S1 C9 C14 C13 176.9(2) . . . . ?
C21 C16 C17 C18 2.2(5) . . . . ?
S2 C16 C17 C18 -175.8(3) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C17 C18 C19 C22 178.2(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C22 C19 C20 C21 -177.6(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C17 C16 C21 C20 -1.6(5) . . . . ?
S2 C16 C21 C20 176.4(3) . . . . ?
C4 C7 N1 C8 -174.0(6) . . . . ?
S2 C8 N1 C7 104.0(3) . . . . ?
S1 C8 N1 C7 -106.3(2) . . . . ?
C10 C9 S1 O1 -18.6(3) . . . . ?
C14 C9 S1 O1 164.0(2) . . . . ?
C10 C9 S1 O2 -151.7(3) . . . . ?
C14 C9 S1 O2 30.8(3) . . . . ?
C10 C9 S1 C8 93.2(3) . . . . ?
C14 C9 S1 C8 -84.3(3) . . . . ?
C7 C8 S1 O1 20.8(3) . . . . ?
N1 C8 S1 O1 76.8(2) . . . . ?
S2 C8 S1 O1 -135.38(17) . . . . ?
C7 C8 S1 O2 150.0(2) . . . . ?
N1 C8 S1 O2 -153.98(18) . . . . ?
S2 C8 S1 O2 -6.1(2) . . . . ?
C7 C8 S1 C9 -93.2(2) . . . . ?
N1 C8 S1 C9 -37.2(2) . . . . ?
S2 C8 S1 C9 110.70(18) . . . . ?
C17 C16 S2 O4 -16.0(3) . . . . ?
C21 C16 S2 O4 165.9(3) . . . . ?
C17 C16 S2 O3 -149.4(3) . . . . ?
C21 C16 S2 O3 32.5(3) . . . . ?
C17 C16 S2 C8 99.7(3) . . . . ?
C21 C16 S2 C8 -78.4(3) . . . . ?
C7 C8 S2 O4 -99.6(2) . . . . ?
N1 C8 S2 O4 -155.38(19) . . . . ?
S1 C8 S2 O4 56.9(2) . . . . ?
C7 C8 S2 O3 27.5(2) . . . . ?
N1 C8 S2 O3 -28.3(2) . . . . ?
S1 C8 S2 O3 -176.04(16) . . . . ?
C7 C8 S2 C16 142.8(2) . . . . ?
N1 C8 S2 C16 87.0(2) . . . . ?
S1 C8 S2 C16 -60.8(2) . . . . ?

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
C2 H2 O3 0.93 2.38 3.189(4) 145.3 3_676
C6 H6 N1 0.93 2.64 3.567(4) 173.4 4_575

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.056

