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

data_204_2_a
_database_code_depnum_ccdc_archive 'CCDC 2018227'
loop_
_audit_author_name
_audit_author_address
'Wenlong Liu'
;the Yangzhou University Crystallographic data centre
China
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-04-29 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         'C23 H21 Br N2 O2 S'
_chemical_formula_sum            'C23 H21 Br N2 O2 S'
_chemical_formula_weight         469.39

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      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                   12.3545(4)
_cell_length_b                   11.9990(4)
_cell_length_c                   14.3274(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.0510(10)
_cell_angle_gamma                90
_cell_volume                     2118.61(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.061
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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            32627
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4888
_reflns_number_gt                3584
_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)+(0.0562P)²+1.0775P] 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         4888
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.6456(2) 0.8131(2) 0.7914(2) 0.0511(6) Uani 1 1 d . . . . .
C2 C 0.6431(2) 0.7552(2) 0.7084(2) 0.0541(6) Uani 1 1 d . . . . .
H2 H 0.687417 0.776360 0.661654 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5743(2) 0.6654(2) 0.69536(18) 0.0469(6) Uani 1 1 d . . . . .
H3 H 0.572903 0.625724 0.639537 0.056 Uiso 1 1 calc R U . . .
C4 C 0.50694(18) 0.6331(2) 0.76390(16) 0.0401(5) Uani 1 1 d . . . . .
C5 C 0.5109(2) 0.6932(2) 0.84689(18) 0.0495(6) Uani 1 1 d . . . . .
H5 H 0.466496 0.672581 0.893738 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5800(2) 0.7833(2) 0.8609(2) 0.0553(7) Uani 1 1 d . . . . .
H6 H 0.582024 0.823184 0.916629 0.066 Uiso 1 1 calc R U . . .
C7 C 0.43296(19) 0.53849(19) 0.74944(16) 0.0398(5) Uani 1 1 d . . . . .
C8 C 0.3652(2) 0.4915(2) 0.82305(17) 0.0469(6) Uani 1 1 d . . . . .
H8A H 0.308099 0.542919 0.837252 0.056 Uiso 1 1 calc R U . . .
H8B H 0.409464 0.475352 0.880097 0.056 Uiso 1 1 calc R U . . .
C9 C 0.31722(19) 0.3831(2) 0.77827(16) 0.0424(5) Uani 1 1 d . . . . .
C10 C 0.1945(2) 0.3782(3) 0.78458(19) 0.0542(7) Uani 1 1 d . . . . .
H10A H 0.161661 0.443150 0.755526 0.081 Uiso 1 1 calc R U . . .
H10B H 0.178291 0.375625 0.849111 0.081 Uiso 1 1 calc R U . . .
H10C H 0.166229 0.312624 0.753084 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3777(2) 0.2811(2) 0.81770(16) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.3247(2) 0.1893(2) 0.85089(17) 0.0525(6) Uani 1 1 d . . . . .
H12 H 0.249240 0.187628 0.847163 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3826(3) 0.0996(3) 0.8896(2) 0.0671(8) Uani 1 1 d . . . . .
H13 H 0.345815 0.038820 0.912242 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4933(3) 0.1000(3) 0.8948(2) 0.0749(9) Uani 1 1 d . . . . .
H14 H 0.531866 0.039586 0.920667 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5469(3) 0.1894(3) 0.8619(3) 0.0804(10) Uani 1 1 d . . . . .
H15 H 0.622306 0.189691 0.865106 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4904(2) 0.2788(3) 0.8241(2) 0.0652(8) Uani 1 1 d . . . . .
H16 H 0.528373 0.339338 0.802337 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4501(2) 0.2418(2) 0.58339(17) 0.0460(6) Uani 1 1 d . . . . .
C18 C 0.4538(2) 0.1330(2) 0.6146(2) 0.0585(7) Uani 1 1 d . . . . .
H18 H 0.394186 0.101837 0.641098 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5464(3) 0.0708(3) 0.6063(2) 0.0648(8) Uani 1 1 d . . . . .
H19 H 0.548548 -0.002720 0.626768 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6363(2) 0.1162(3) 0.56777(19) 0.0574(7) Uani 1 1 d . . . . .
C21 C 0.6311(2) 0.2256(3) 0.53886(19) 0.0582(7) Uani 1 1 d . . . . .
H21 H 0.691349 0.257317 0.513944 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5389(2) 0.2898(2) 0.54571(18) 0.0531(6) Uani 1 1 d . . . . .
H22 H 0.536740 0.363445 0.525433 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7372(3) 0.0473(3) 0.5581(3) 0.0804(10) Uani 1 1 d . . . . .
H23A H 0.772528 0.033911 0.618879 0.121 Uiso 1 1 calc R U . . .
H23B H 0.785628 0.086762 0.520247 0.121 Uiso 1 1 calc R U . . .
H23C H 0.717586 -0.022563 0.528917 0.121 Uiso 1 1 calc R U . . .
N1 N 0.34134(16) 0.40583(17) 0.67759(13) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.41845(15) 0.48991(17) 0.66969(13) 0.0424(5) Uani 1 1 d . . . . .
O1 O 0.31519(16) 0.38414(19) 0.50653(12) 0.0628(5) Uani 1 1 d . . . . .
O2 O 0.24543(14) 0.24260(17) 0.61229(13) 0.0599(5) Uani 1 1 d . . . . .
S1 S 0.32877(5) 0.31793(6) 0.58904(4) 0.04688(17) Uani 1 1 d . . . . .
Br1 Br 0.74033(3) 0.93655(3) 0.81072(3) 0.07593(15) 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
C1 C6 1.374(4) . ?
C1 C2 1.377(4) . ?
C1 Br1 1.896(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 C7 1.463(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.284(3) . ?
C7 C8 1.502(3) . ?
C8 C9 1.549(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.518(3) . ?
C9 C11 1.522(3) . ?
C9 C10 1.527(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.383(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.382(4) . ?
C17 C18 1.380(4) . ?
C17 S1 1.762(3) . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 C23 1.510(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 N2 1.398(3) . ?
N1 S1 1.649(2) . ?
O1 S1 1.424(2) . ?
O2 S1 1.4271(19) . ?

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 121.0(2) . . ?
C6 C1 Br1 119.2(2) . . ?
C2 C1 Br1 119.8(2) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C7 121.1(2) . . ?
C5 C4 C7 120.5(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C4 121.7(2) . . ?
N2 C7 C8 113.9(2) . . ?
C4 C7 C8 124.4(2) . . ?
C7 C8 C9 103.91(19) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N1 C9 C11 111.90(19) . . ?
N1 C9 C10 109.0(2) . . ?
C11 C9 C10 114.2(2) . . ?
N1 C9 C8 98.49(18) . . ?
C11 C9 C8 111.0(2) . . ?
C10 C9 C8 111.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.3(3) . . ?
C12 C11 C9 122.5(2) . . ?
C16 C11 C9 120.2(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 120.8(3) . . ?
C22 C17 S1 120.2(2) . . ?
C18 C17 S1 119.0(2) . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C23 121.1(3) . . ?
C19 C20 C23 120.8(3) . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 118.4(3) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 N1 C9 112.78(18) . . ?
N2 N1 S1 115.28(15) . . ?
C9 N1 S1 127.03(16) . . ?
C7 N2 N1 107.98(19) . . ?
O1 S1 O2 120.16(12) . . ?
O1 S1 N1 106.32(12) . . ?
O2 S1 N1 104.82(11) . . ?
O1 S1 C17 107.56(12) . . ?
O2 S1 C17 108.22(13) . . ?
N1 S1 C17 109.43(11) . . ?

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 -0.5(4) . . . . ?
Br1 C1 C2 C3 179.8(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C7 179.3(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C7 C4 C5 C6 -179.5(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
Br1 C1 C6 C5 -179.9(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C3 C4 C7 N2 -8.0(4) . . . . ?
C5 C4 C7 N2 171.7(2) . . . . ?
C3 C4 C7 C8 174.0(2) . . . . ?
C5 C4 C7 C8 -6.3(4) . . . . ?
N2 C7 C8 C9 10.7(3) . . . . ?
C4 C7 C8 C9 -171.1(2) . . . . ?
C7 C8 C9 N1 -15.1(2) . . . . ?
C7 C8 C9 C11 102.3(2) . . . . ?
C7 C8 C9 C10 -129.4(2) . . . . ?
N1 C9 C11 C12 -120.6(2) . . . . ?
C10 C9 C11 C12 3.8(3) . . . . ?
C8 C9 C11 C12 130.4(2) . . . . ?
N1 C9 C11 C16 61.3(3) . . . . ?
C10 C9 C11 C16 -174.2(3) . . . . ?
C8 C9 C11 C16 -47.6(3) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C9 C11 C12 C13 -177.5(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
C9 C11 C16 C15 178.0(3) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
S1 C17 C18 C19 176.8(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C18 C19 C20 C23 -179.5(3) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C23 C20 C21 C22 179.0(3) . . . . ?
C18 C17 C22 C21 0.9(4) . . . . ?
S1 C17 C22 C21 -177.24(19) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C11 C9 N1 N2 -99.9(2) . . . . ?
C10 C9 N1 N2 132.8(2) . . . . ?
C8 C9 N1 N2 16.9(2) . . . . ?
C11 C9 N1 S1 53.9(3) . . . . ?
C10 C9 N1 S1 -73.4(3) . . . . ?
C8 C9 N1 S1 170.64(18) . . . . ?
C4 C7 N2 N1 -178.2(2) . . . . ?
C8 C7 N2 N1 0.0(3) . . . . ?
C9 N1 N2 C7 -11.5(3) . . . . ?
S1 N1 N2 C7 -168.58(17) . . . . ?
N2 N1 S1 O1 -50.76(19) . . . . ?
C9 N1 S1 O1 156.0(2) . . . . ?
N2 N1 S1 O2 -179.01(17) . . . . ?
C9 N1 S1 O2 27.8(2) . . . . ?
N2 N1 S1 C17 65.1(2) . . . . ?
C9 N1 S1 C17 -88.1(2) . . . . ?
C22 C17 S1 O1 37.0(2) . . . . ?
C18 C17 S1 O1 -141.2(2) . . . . ?
C22 C17 S1 O2 168.2(2) . . . . ?
C18 C17 S1 O2 -10.0(2) . . . . ?
C22 C17 S1 N1 -78.1(2) . . . . ?
C18 C17 S1 N1 103.7(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
_geom_hbond_publ_flag
C8 H8A O2 0.97 2.60 3.462(3) 147.9 2_556 yes
C10 H10C O2 0.96 2.45 3.059(3) 121.0 . yes

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.051

