# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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__r20190105a
_database_code_depnum_ccdc_archive 'CCDC 2072822'
loop_
_audit_author_name
_audit_author_address
gz
;Nankai universty
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

#=========================================

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;
????
;



#-----------------------------------------------------------

_cell_length_a                   8.0631(41)
_cell_length_b                   9.1192(49)
_cell_length_c                   12.4009(67)
_cell_angle_alpha                106.1959(72)
_cell_angle_beta                 95.5585(53)
_cell_angle_gamma                96.7674(59)
_cell_volume                     861.4545(0)
_cell_formula_units_Z            2
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    2604
_cell_measurement_theta_min      1.7261
_cell_measurement_theta_max      27.8267
_symmetry_space_group_name_H-M   P1

#-----------------------------------------------------------

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_chemical_formula_weight         ?
_chemical_formula_analytical     ?
_exptl_absorpt_coefficient_mu    0.0000
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7295
_exptl_special_details           
;
 ?
;

#-----------------------------------------------------------

_diffrn_special_details          
;
 ?
;
_diffrn_ambient_temperature      113.1500
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_source_current           16.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            4063
_diffrn_number_total             4063
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/detI    0.0980
_diffrn_reflns_theta_full        27.8267
_diffrn_measured_fraction_theta_max 27.8267
_diffrn_measured_fraction_theta_full 99.8000
_diffrn_reflns_theta_min         1.7261
_diffrn_reflns_theta_max         27.8267
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0781
	          2theta: -24.9097
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0781
	          2theta: -24.9097
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0781
	          2theta: -24.9097

;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_orient_matrix_UB_11      -0.1173
_diffrn_orient_matrix_UB_12      -0.0436
_diffrn_orient_matrix_UB_13      0.0155
_diffrn_orient_matrix_UB_21      -0.0048
_diffrn_orient_matrix_UB_22      -0.0704
_diffrn_orient_matrix_UB_23      -0.0915
_diffrn_orient_matrix_UB_31      0.0201
_diffrn_orient_matrix_UB_32      -0.0777
_diffrn_orient_matrix_UB_33      0.0273
_diffrn_orient_matrix_type       d*Trek
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2094576'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Nankai University
China
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Br N O S'
_chemical_formula_weight         396.29

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.028(4)
_cell_length_b                   11.443(2)
_cell_length_c                   15.478(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.67(3)
_cell_angle_gamma                90
_cell_volume                     3411.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4531
_cell_measurement_theta_min      2.0702
_cell_measurement_theta_max      27.8426

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.538
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20089
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         27.857
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4058
_reflns_number_gt                2923
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00272(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4058
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_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 0.15475(2) 0.75211(2) 0.05925(2) 0.03380(10) Uani 1 1 d . . . . .
S1 S 0.45354(3) 0.89211(5) 0.40000(4) 0.02251(14) Uani 1 1 d . . . . .
O1 O 0.42255(7) 0.61826(13) 0.28365(10) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.27241(9) 0.78254(14) 0.22193(12) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.20945(11) 0.82777(18) 0.17552(14) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.18293(11) 0.92307(19) 0.20345(16) 0.0255(5) Uani 1 1 d . . . . .
H2 H 0.137406 0.951101 0.167252 0.031 Uiso 1 1 calc R U . . .
C3 C 0.22574(12) 0.97665(19) 0.28708(16) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.209826 1.042768 0.309794 0.031 Uiso 1 1 calc R U . . .
C4 C 0.29197(11) 0.93285(18) 0.33726(15) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.322012 0.968525 0.394562 0.026 Uiso 1 1 calc R U . . .
C5 C 0.31340(10) 0.83648(17) 0.30238(14) 0.0167(4) Uani 1 1 d . . . . .
C6 C 0.38451(10) 0.78005(17) 0.35133(14) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.38820(11) 0.69813(18) 0.43092(14) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.32831(11) 0.66165(19) 0.44049(15) 0.0232(5) Uani 1 1 d . . . . .
H8 H 0.284255 0.688311 0.397136 0.028 Uiso 1 1 calc R U . . .
C9 C 0.33244(13) 0.58621(19) 0.51328(16) 0.0300(5) Uani 1 1 d . . . . .
H9 H 0.291074 0.561138 0.518532 0.036 Uiso 1 1 calc R U . . .
C10 C 0.39587(13) 0.5476(2) 0.57772(16) 0.0323(6) Uani 1 1 d . . . . .
H10 H 0.398472 0.497629 0.628068 0.039 Uiso 1 1 calc R U . . .
C11 C 0.45567(13) 0.5825(2) 0.56806(16) 0.0317(6) Uani 1 1 d . . . . .
H11 H 0.499551 0.555644 0.611761 0.038 Uiso 1 1 calc R U . . .
C12 C 0.45228(11) 0.65627(19) 0.49541(15) 0.0253(5) Uani 1 1 d . . . . .
H12 H 0.493773 0.678659 0.489265 0.030 Uiso 1 1 calc R U . . .
C13 C 0.40498(10) 0.71940(19) 0.27733(15) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.40463(11) 0.79534(19) 0.19597(14) 0.0215(5) Uani 1 1 d . . . . .
H14A H 0.446088 0.774923 0.183911 0.026 Uiso 1 1 calc R U . . .
H14B H 0.363333 0.773886 0.138811 0.026 Uiso 1 1 calc R U . . .
C15 C 0.40405(11) 0.92618(19) 0.20787(15) 0.0229(5) Uani 1 1 d . . . . .
C16 C 0.37995(12) 0.9988(2) 0.12857(17) 0.0334(6) Uani 1 1 d . . . . .
H16 H 0.360739 0.964796 0.067453 0.040 Uiso 1 1 calc R U . . .
C17 C 0.38354(14) 1.1192(2) 0.13740(18) 0.0413(7) Uani 1 1 d . . . . .
H17 H 0.367518 1.166866 0.082539 0.050 Uiso 1 1 calc R U . . .
C18 C 0.41022(14) 1.1703(2) 0.22539(19) 0.0403(7) Uani 1 1 d . . . . .
H18 H 0.413079 1.252950 0.231170 0.048 Uiso 1 1 calc R U . . .
C19 C 0.43298(12) 1.1006(2) 0.30572(16) 0.0305(6) Uani 1 1 d . . . . .
H19 H 0.451006 1.135340 0.366574 0.037 Uiso 1 1 calc R U . . .
C20 C 0.42916(11) 0.9796(2) 0.29633(15) 0.0235(5) 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 1.910(2) . ?
S1 C20 1.783(2) . ?
S1 C6 1.855(2) . ?
O1 C13 1.207(2) . ?
N1 C1 1.332(3) . ?
N1 C5 1.346(3) . ?
C1 C2 1.371(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.522(3) . ?
C6 C7 1.525(3) . ?
C6 C13 1.541(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.385(3) . ?
C13 C14 1.528(3) . ?
C14 C15 1.509(3) . ?
C15 C20 1.396(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.377(4) . ?
C18 C19 1.390(3) . ?
C19 C20 1.390(3) . ?

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
C20 S1 C6 97.32(10) . . ?
C1 N1 C5 116.71(18) . . ?
N1 C1 C2 125.5(2) . . ?
N1 C1 Br1 115.11(16) . . ?
C2 C1 Br1 119.35(16) . . ?
C1 C2 C3 116.9(2) . . ?
C4 C3 C2 119.5(2) . . ?
C5 C4 C3 118.8(2) . . ?
N1 C5 C4 122.66(19) . . ?
N1 C5 C6 113.71(18) . . ?
C4 C5 C6 123.63(18) . . ?
C5 C6 C7 112.60(16) . . ?
C5 C6 C13 109.44(16) . . ?
C7 C6 C13 112.62(17) . . ?
C5 C6 S1 111.17(14) . . ?
C7 C6 S1 108.61(14) . . ?
C13 C6 S1 101.92(14) . . ?
C8 C7 C12 118.35(19) . . ?
C8 C7 C6 121.08(19) . . ?
C12 C7 C6 120.56(19) . . ?
C7 C8 C9 120.5(2) . . ?
C10 C9 C8 120.8(2) . . ?
C9 C10 C11 119.1(2) . . ?
C10 C11 C12 120.8(2) . . ?
C11 C12 C7 120.6(2) . . ?
O1 C13 C14 120.82(19) . . ?
O1 C13 C6 122.64(19) . . ?
C14 C13 C6 116.50(18) . . ?
C15 C14 C13 117.47(18) . . ?
C20 C15 C16 117.5(2) . . ?
C20 C15 C14 122.43(19) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 121.3(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 119.9(2) . . ?
C18 C19 C20 119.5(2) . . ?
C19 C20 C15 121.5(2) . . ?
C19 C20 S1 118.77(17) . . ?
C15 C20 S1 119.70(17) . . ?

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
C5 N1 C1 C2 -0.9(3) . . . . ?
C5 N1 C1 Br1 177.52(14) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
Br1 C1 C2 C3 -178.13(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 1.0(3) . . . . ?
C1 N1 C5 C6 -179.89(17) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C3 C4 C5 C6 -179.54(18) . . . . ?
N1 C5 C6 C7 -98.0(2) . . . . ?
C4 C5 C6 C7 81.1(2) . . . . ?
N1 C5 C6 C13 28.1(2) . . . . ?
C4 C5 C6 C13 -152.82(19) . . . . ?
N1 C5 C6 S1 139.92(15) . . . . ?
C4 C5 C6 S1 -41.0(2) . . . . ?
C20 S1 C6 C5 -49.37(16) . . . . ?
C20 S1 C6 C7 -173.78(14) . . . . ?
C20 S1 C6 C13 67.15(15) . . . . ?
C5 C6 C7 C8 13.5(3) . . . . ?
C13 C6 C7 C8 -110.8(2) . . . . ?
S1 C6 C7 C8 137.08(17) . . . . ?
C5 C6 C7 C12 -167.52(18) . . . . ?
C13 C6 C7 C12 68.2(2) . . . . ?
S1 C6 C7 C12 -44.0(2) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C6 C7 C12 C11 179.6(2) . . . . ?
C5 C6 C13 O1 -126.8(2) . . . . ?
C7 C6 C13 O1 -0.7(3) . . . . ?
S1 C6 C13 O1 115.48(19) . . . . ?
C5 C6 C13 C14 55.4(2) . . . . ?
C7 C6 C13 C14 -178.52(16) . . . . ?
S1 C6 C13 C14 -62.33(19) . . . . ?
O1 C13 C14 C15 -161.5(2) . . . . ?
C6 C13 C14 C15 16.4(3) . . . . ?
C13 C14 C15 C20 24.5(3) . . . . ?
C13 C14 C15 C16 -157.8(2) . . . . ?
C20 C15 C16 C17 2.7(3) . . . . ?
C14 C15 C16 C17 -175.2(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C15 1.1(4) . . . . ?
C18 C19 C20 S1 -176.14(19) . . . . ?
C16 C15 C20 C19 -2.7(3) . . . . ?
C14 C15 C20 C19 175.1(2) . . . . ?
C16 C15 C20 S1 174.53(16) . . . . ?
C14 C15 C20 S1 -7.7(3) . . . . ?
C6 S1 C20 C19 140.63(18) . . . . ?
C6 S1 C20 C15 -36.7(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
C14 H14B Br1 0.99 2.95 3.674(2) 130.9 7_565 yes
C2 H2 O1 0.95 2.57 3.210(3) 125.1 4 yes

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.075

