# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2423576'
loop_
_audit_author_name
_audit_author_address
'yongqiang xu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N O S'
_chemical_formula_sum            'C19 H17 N O S'
_chemical_formula_weight         307.39
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.2703(15)
_cell_length_b                   9.7437(12)
_cell_length_c                   17.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.312(3)
_cell_angle_gamma                90
_cell_volume                     1872.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.466
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1597 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.4863. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.3628
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16332
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2363
_reflns_number_total             3271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+3.0810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00H(H00I,H00J), C00L(H00N,H00O)
1.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00B(H00D), C00D(H00E), C00E(H00F), C00F(H00G), C00G(H00H),
 C00I(H00K), C00J(H00L), C00K(H00M), C00M(H00P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.67737(7) 0.51863(8) 0.63009(5) 0.0266(3) Uani 1 1 d . . . . .
O002 O 0.83736(19) 0.4953(3) 0.48918(14) 0.0377(6) Uani 1 1 d . . . . .
N003 N 0.9637(2) 0.4062(3) 0.58783(17) 0.0297(7) Uani 1 1 d . . . . .
C004 C 0.7613(3) 0.3650(3) 0.59785(19) 0.0257(8) Uani 1 1 d . . . . .
C005 C 0.9550(3) 0.3224(3) 0.6536(2) 0.0273(8) Uani 1 1 d . . . . .
C006 C 0.6169(3) 0.4671(3) 0.71944(19) 0.0279(8) Uani 1 1 d . . . . .
C007 C 0.8349(3) 0.2947(3) 0.6624(2) 0.0255(8) Uani 1 1 d . . . . .
C008 C 0.6820(3) 0.2693(4) 0.5439(2) 0.0304(8) Uani 1 1 d . . . . .
H00A H 0.662699 0.315181 0.492902 0.036 Uiso 1 1 calc R . . . .
H00B H 0.726175 0.183988 0.534081 0.036 Uiso 1 1 calc R . . . .
C009 C 0.8567(3) 0.4321(3) 0.5512(2) 0.0276(8) Uani 1 1 d . . . . .
C00A C 0.5706(3) 0.2345(3) 0.5797(2) 0.0294(8) Uani 1 1 d . . . . .
H00C H 0.569825 0.160419 0.615774 0.035 Uiso 1 1 calc R . . . .
C00B C 1.0454(3) 0.2678(4) 0.7022(2) 0.0339(9) Uani 1 1 d . . . . .
H00D H 1.126423 0.287202 0.694697 0.041 Uiso 1 1 calc R . . . .
C00C C 0.4956(3) 0.4391(3) 0.7253(2) 0.0323(8) Uani 1 1 d . . . . .
C00D C 0.8062(3) 0.2088(3) 0.7223(2) 0.0306(8) Uani 1 1 d . . . . .
H00E H 0.725392 0.187729 0.729229 0.037 Uiso 1 1 calc R . . . .
C00E C 0.4723(3) 0.3048(4) 0.5623(2) 0.0332(9) Uani 1 1 d . . . . .
H00F H 0.464859 0.349715 0.512893 0.040 Uiso 1 1 calc R . . . .
C00F C 0.6956(3) 0.4633(4) 0.7860(2) 0.0355(9) Uani 1 1 d . . . . .
H00G H 0.776286 0.489005 0.782154 0.043 Uiso 1 1 calc R . . . .
C00G C 0.8958(3) 0.1538(4) 0.7720(2) 0.0401(9) Uani 1 1 d . . . . .
H00H H 0.876207 0.094698 0.813268 0.048 Uiso 1 1 calc R . . . .
C00H C 0.3978(3) 0.4523(4) 0.6606(2) 0.0396(9) Uani 1 1 d . . . . .
H00I H 0.419475 0.525700 0.624296 0.048 Uiso 1 1 calc R . . . .
H00J H 0.323849 0.480960 0.683829 0.048 Uiso 1 1 calc R . . . .
C00I C 1.0144(3) 0.1836(4) 0.7625(2) 0.0416(10) Uani 1 1 d . . . . .
H00K H 1.074805 0.145805 0.797807 0.050 Uiso 1 1 calc R . . . .
C00J C 0.5412(4) 0.3889(5) 0.8632(3) 0.0551(12) Uani 1 1 d . . . . .
H00L H 0.514783 0.359850 0.911963 0.066 Uiso 1 1 calc R . . . .
C00K C 0.6589(4) 0.4229(4) 0.8573(2) 0.0479(11) Uani 1 1 d . . . . .
H00M H 0.714122 0.418519 0.901989 0.058 Uiso 1 1 calc R . . . .
C00L C 0.3726(3) 0.3197(4) 0.6132(2) 0.0403(10) Uani 1 1 d . . . . .
H00N H 0.368981 0.239800 0.648698 0.048 Uiso 1 1 calc R . . . .
H00O H 0.295922 0.326864 0.581157 0.048 Uiso 1 1 calc R . . . .
C00M C 0.4630(4) 0.3974(4) 0.7985(2) 0.0472(11) Uani 1 1 d . . . . .
H00P H 0.382188 0.373508 0.803618 0.057 Uiso 1 1 calc R . . . .
H003 H 1.026(3) 0.434(4) 0.572(2) 0.028(10) Uiso 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
S001 C004 1.875(3) . ?
S001 C006 1.791(3) . ?
O002 C009 1.232(4) . ?
N003 C005 1.399(4) . ?
N003 C009 1.340(4) . ?
C004 C007 1.496(5) . ?
C004 C008 1.547(5) . ?
C004 C009 1.533(4) . ?
C005 C007 1.401(4) . ?
C005 C00B 1.373(5) . ?
C006 C00C 1.405(5) . ?
C006 C00F 1.390(5) . ?
C007 C00D 1.379(5) . ?
C008 C00A 1.477(4) . ?
C00A C00E 1.317(5) . ?
C00B C00I 1.383(5) . ?
C00C C00H 1.507(5) . ?
C00C C00M 1.391(5) . ?
C00D C00G 1.378(5) . ?
C00E C00L 1.480(5) . ?
C00F C00K 1.373(5) . ?
C00G C00I 1.389(5) . ?
C00H C00L 1.540(5) . ?
C00J C00K 1.378(6) . ?
C00J C00M 1.365(6) . ?

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
C006 S001 C004 105.04(15) . . ?
C009 N003 C005 111.8(3) . . ?
C007 C004 S001 114.3(2) . . ?
C007 C004 C008 115.3(3) . . ?
C007 C004 C009 102.0(2) . . ?
C008 C004 S001 112.0(2) . . ?
C009 C004 S001 101.6(2) . . ?
C009 C004 C008 110.1(3) . . ?
N003 C005 C007 109.0(3) . . ?
C00B C005 N003 128.3(3) . . ?
C00B C005 C007 122.7(3) . . ?
C00C C006 S001 123.3(3) . . ?
C00F C006 S001 116.5(3) . . ?
C00F C006 C00C 120.1(3) . . ?
C005 C007 C004 108.6(3) . . ?
C00D C007 C004 132.7(3) . . ?
C00D C007 C005 118.6(3) . . ?
C00A C008 C004 111.2(3) . . ?
O002 C009 N003 126.2(3) . . ?
O002 C009 C004 125.2(3) . . ?
N003 C009 C004 108.6(3) . . ?
C00E C00A C008 120.9(3) . . ?
C005 C00B C00I 117.6(3) . . ?
C006 C00C C00H 126.4(3) . . ?
C00M C00C C006 116.4(3) . . ?
C00M C00C C00H 117.2(3) . . ?
C00G C00D C007 119.5(3) . . ?
C00A C00E C00L 125.6(3) . . ?
C00K C00F C006 121.2(4) . . ?
C00D C00G C00I 120.9(3) . . ?
C00C C00H C00L 114.3(3) . . ?
C00B C00I C00G 120.7(3) . . ?
C00M C00J C00K 119.5(4) . . ?
C00F C00K C00J 119.3(4) . . ?
C00E C00L C00H 105.9(3) . . ?
C00J C00M C00C 123.3(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 239.4 55.2 ?
2 0.000 0.500 0.000 239.4 55.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2423578'
loop_
_audit_author_name
_audit_author_address
'yongqiang xu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Br N O S'
_chemical_formula_sum            'C20 H18 Br N O S'
_chemical_formula_weight         400.32
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.640(5)
_cell_length_b                   13.250(4)
_cell_length_c                   7.717(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.778(8)
_cell_angle_gamma                90
_cell_volume                     1692.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1369 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.7892.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1601
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1884
_reflns_number_total             3228
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00E(H00E)
1.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00J(H00C,H00G), C00K(H00J,H00K)
1.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00L(H00L),
 C00N(H00P), C00O(H00Q)
1.d Idealised Me refined as rotating group:
 C00M(H00M,H00N,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.87902(3) 0.77911(5) 0.60028(7) 0.0304(2) Uani 1 1 d . . . . .
S002 S 0.51121(9) 0.71837(10) 0.76387(18) 0.0225(4) Uani 1 1 d . . . . .
O003 O 0.2464(2) 0.9505(3) 0.6110(5) 0.0321(10) Uani 1 1 d . . . . .
N004 N 0.1452(3) 0.8408(3) 0.5068(5) 0.0228(11) Uani 1 1 d . . . . .
C005 C 0.2194(3) 0.8655(4) 0.5940(7) 0.0236(13) Uani 1 1 d . . . . .
C006 C 0.2007(3) 0.6873(4) 0.5850(7) 0.0213(13) Uani 1 1 d . . . . .
C007 C 0.7705(3) 0.7649(4) 0.6520(7) 0.0229(14) Uani 1 1 d . . . . .
C008 C 0.1338(3) 0.7364(4) 0.5001(7) 0.0222(13) Uani 1 1 d . . . . .
C009 C 0.7209(3) 0.8482(4) 0.6464(6) 0.0225(13) Uani 1 1 d . . . . .
H009 H 0.741716 0.912138 0.617529 0.027 Uiso 1 1 calc R U . . .
C00A C 0.2574(3) 0.7673(4) 0.6540(7) 0.0205(13) Uani 1 1 d . . . . .
C00B C 0.6409(3) 0.8406(4) 0.6823(6) 0.0191(13) Uani 1 1 d . . . . .
C00C C 0.6116(3) 0.7445(4) 0.7211(7) 0.0222(14) Uani 1 1 d . . . . .
C00D C 0.0696(4) 0.6837(5) 0.4186(7) 0.0289(15) Uani 1 1 d . . . . .
H00D H 0.024403 0.717895 0.360872 0.035 Uiso 1 1 calc R U . . .
C00E C 0.4611(3) 0.8407(4) 0.7274(7) 0.0224(13) Uani 1 1 d . . . . .
H00E H 0.445421 0.849202 0.599714 0.027 Uiso 1 1 calc R U . . .
C00F C 0.6634(3) 0.6602(4) 0.7289(6) 0.0232(13) Uani 1 1 d . . . . .
H00F H 0.643359 0.595882 0.757920 0.028 Uiso 1 1 calc R U . . .
C00G C 0.5877(3) 0.9326(4) 0.6787(7) 0.0237(14) Uani 1 1 d . . . . .
H00A H 0.566346 0.946170 0.556533 0.028 Uiso 1 1 calc R U . . .
H00B H 0.621279 0.991248 0.719990 0.028 Uiso 1 1 calc R U . . .
C00H C 0.3266(3) 0.7558(4) 0.7558(7) 0.0254(14) Uani 1 1 d . . . . .
H00H H 0.340955 0.688803 0.789951 0.031 Uiso 1 1 calc R U . . .
C00I C 0.2039(4) 0.5830(4) 0.5895(7) 0.0293(15) Uani 1 1 d . . . . .
H00I H 0.249385 0.548852 0.646103 0.035 Uiso 1 1 calc R U . . .
C00J C 0.5167(3) 0.9245(4) 0.7889(7) 0.0252(14) Uani 1 1 d . . . . .
H00C H 0.537468 0.912562 0.911947 0.030 Uiso 1 1 calc R U . . .
H00G H 0.486505 0.988953 0.782906 0.030 Uiso 1 1 calc R U . . .
C00K C 0.3840(3) 0.8374(4) 0.8217(7) 0.0247(14) Uani 1 1 d . . . . .
H00J H 0.399231 0.826891 0.947694 0.030 Uiso 1 1 calc R U . . .
H00K H 0.356154 0.903339 0.807264 0.030 Uiso 1 1 calc R U . . .
C00L C 0.7426(3) 0.6700(5) 0.6950(7) 0.0269(14) Uani 1 1 d . . . . .
H00L H 0.777544 0.613109 0.700792 0.032 Uiso 1 1 calc R U . . .
C00M C 0.0852(3) 0.9141(4) 0.4402(7) 0.0331(16) Uani 1 1 d . . . . .
H00M H 0.036135 0.905388 0.499100 0.050 Uiso 1 1 calc R U . . .
H00N H 0.072330 0.903969 0.314692 0.050 Uiso 1 1 calc R U . . .
H00O H 0.106481 0.982364 0.461814 0.050 Uiso 1 1 calc R U . . .
C00N C 0.1389(4) 0.5298(5) 0.5093(7) 0.0322(15) Uani 1 1 d . . . . .
H00P H 0.139667 0.458157 0.513496 0.039 Uiso 1 1 calc R U . . .
C00O C 0.0729(4) 0.5781(5) 0.4231(7) 0.0361(17) Uani 1 1 d . . . . .
H00Q H 0.029691 0.539650 0.366867 0.043 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
Br01 C007 1.897(6) . ?
S002 C00C 1.770(6) . ?
S002 C00E 1.831(5) . ?
O003 C005 1.214(6) . ?
N004 C005 1.384(7) . ?
N004 C008 1.397(7) . ?
N004 C00M 1.449(6) . ?
C005 C00A 1.500(7) . ?
C006 C008 1.394(7) . ?
C006 C00A 1.482(7) . ?
C006 C00I 1.383(7) . ?
C007 C009 1.376(7) . ?
C007 C00L 1.393(8) . ?
C008 C00D 1.375(8) . ?
C009 H009 0.9500 . ?
C009 C00B 1.390(7) . ?
C00A C00H 1.335(7) . ?
C00B C00C 1.405(7) . ?
C00B C00G 1.506(7) . ?
C00C C00F 1.408(7) . ?
C00D H00D 0.9500 . ?
C00D C00O 1.400(8) . ?
C00E H00E 1.0000 . ?
C00E C00J 1.492(7) . ?
C00E C00K 1.539(7) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.376(7) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00J 1.527(7) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.496(7) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.383(7) . ?
C00J H00C 0.9900 . ?
C00J H00G 0.9900 . ?
C00K H00J 0.9900 . ?
C00K H00K 0.9900 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 0.9500 . ?
C00N C00O 1.383(8) . ?
C00O H00Q 0.9500 . ?

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
C00C S002 C00E 102.8(3) . . ?
C005 N004 C008 111.3(4) . . ?
C005 N004 C00M 124.3(5) . . ?
C008 N004 C00M 124.3(5) . . ?
O003 C005 N004 125.0(5) . . ?
O003 C005 C00A 129.1(5) . . ?
N004 C005 C00A 105.9(5) . . ?
C008 C006 C00A 106.6(5) . . ?
C00I C006 C008 120.3(5) . . ?
C00I C006 C00A 133.1(5) . . ?
C009 C007 Br01 119.7(4) . . ?
C009 C007 C00L 121.2(5) . . ?
C00L C007 Br01 119.2(4) . . ?
C006 C008 N004 110.2(5) . . ?
C00D C008 N004 128.0(5) . . ?
C00D C008 C006 121.7(5) . . ?
C007 C009 H009 119.4 . . ?
C007 C009 C00B 121.3(5) . . ?
C00B C009 H009 119.4 . . ?
C006 C00A C005 106.0(5) . . ?
C00H C00A C005 126.3(5) . . ?
C00H C00A C006 127.6(5) . . ?
C009 C00B C00C 117.9(5) . . ?
C009 C00B C00G 120.6(5) . . ?
C00C C00B C00G 121.4(5) . . ?
C00B C00C S002 124.9(4) . . ?
C00B C00C C00F 120.2(5) . . ?
C00F C00C S002 114.9(4) . . ?
C008 C00D H00D 121.0 . . ?
C008 C00D C00O 118.0(6) . . ?
C00O C00D H00D 121.0 . . ?
S002 C00E H00E 108.7 . . ?
C00J C00E S002 110.6(4) . . ?
C00J C00E H00E 108.7 . . ?
C00J C00E C00K 113.0(4) . . ?
C00K C00E S002 106.9(4) . . ?
C00K C00E H00E 108.7 . . ?
C00C C00F H00F 119.6 . . ?
C00L C00F C00C 120.7(5) . . ?
C00L C00F H00F 119.6 . . ?
C00B C00G H00A 108.6 . . ?
C00B C00G H00B 108.6 . . ?
C00B C00G C00J 114.7(4) . . ?
H00A C00G H00B 107.6 . . ?
C00J C00G H00A 108.6 . . ?
C00J C00G H00B 108.6 . . ?
C00A C00H H00H 116.5 . . ?
C00A C00H C00K 126.9(5) . . ?
C00K C00H H00H 116.5 . . ?
C006 C00I H00I 120.9 . . ?
C00N C00I C006 118.1(6) . . ?
C00N C00I H00I 120.9 . . ?
C00E C00J C00G 111.4(4) . . ?
C00E C00J H00C 109.3 . . ?
C00E C00J H00G 109.3 . . ?
C00G C00J H00C 109.3 . . ?
C00G C00J H00G 109.3 . . ?
H00C C00J H00G 108.0 . . ?
C00E C00K H00J 108.9 . . ?
C00E C00K H00K 108.9 . . ?
C00H C00K C00E 113.2(4) . . ?
C00H C00K H00J 108.9 . . ?
C00H C00K H00K 108.9 . . ?
H00J C00K H00K 107.8 . . ?
C007 C00L H00L 120.7 . . ?
C00F C00L C007 118.7(6) . . ?
C00F C00L H00L 120.7 . . ?
N004 C00M H00M 109.5 . . ?
N004 C00M H00N 109.5 . . ?
N004 C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00I C00N H00P 119.1 . . ?
C00O C00N C00I 121.8(6) . . ?
C00O C00N H00P 119.1 . . ?
C00D C00O H00Q 119.9 . . ?
C00N C00O C00D 120.1(6) . . ?
C00N C00O H00Q 119.9 . . ?

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
Br01 C007 C009 C00B 179.5(4) . . . . ?
Br01 C007 C00L C00F -178.7(4) . . . . ?
S002 C00C C00F C00L 178.8(4) . . . . ?
S002 C00E C00J C00G 66.6(5) . . . . ?
S002 C00E C00K C00H -60.3(5) . . . . ?
O003 C005 C00A C006 -175.2(5) . . . . ?
O003 C005 C00A C00H 7.6(9) . . . . ?
N004 C005 C00A C006 3.0(5) . . . . ?
N004 C005 C00A C00H -174.1(5) . . . . ?
N004 C008 C00D C00O 177.3(5) . . . . ?
C005 N004 C008 C006 0.6(6) . . . . ?
C005 N004 C008 C00D -176.9(5) . . . . ?
C005 C00A C00H C00K -4.6(9) . . . . ?
C006 C008 C00D C00O 0.1(8) . . . . ?
C006 C00A C00H C00K 178.9(5) . . . . ?
C006 C00I C00N C00O 1.4(8) . . . . ?
C007 C009 C00B C00C -1.3(8) . . . . ?
C007 C009 C00B C00G 179.0(5) . . . . ?
C008 N004 C005 O003 176.1(5) . . . . ?
C008 N004 C005 C00A -2.3(6) . . . . ?
C008 C006 C00A C005 -2.7(6) . . . . ?
C008 C006 C00A C00H 174.4(5) . . . . ?
C008 C006 C00I C00N -0.6(8) . . . . ?
C008 C00D C00O C00N 0.7(8) . . . . ?
C009 C007 C00L C00F 1.3(8) . . . . ?
C009 C00B C00C S002 -178.1(4) . . . . ?
C009 C00B C00C C00F 2.2(7) . . . . ?
C009 C00B C00G C00J -155.8(5) . . . . ?
C00A C006 C008 N004 1.4(6) . . . . ?
C00A C006 C008 C00D 179.1(5) . . . . ?
C00A C006 C00I C00N -179.6(5) . . . . ?
C00A C00H C00K C00E -105.2(6) . . . . ?
C00B C00C C00F C00L -1.5(8) . . . . ?
C00B C00G C00J C00E -61.3(6) . . . . ?
C00C S002 C00E C00J -36.8(4) . . . . ?
C00C S002 C00E C00K -160.2(3) . . . . ?
C00C C00B C00G C00J 24.5(7) . . . . ?
C00C C00F C00L C007 -0.3(8) . . . . ?
C00E S002 C00C C00B 4.2(5) . . . . ?
C00E S002 C00C C00F -176.1(4) . . . . ?
C00G C00B C00C S002 1.7(7) . . . . ?
C00G C00B C00C C00F -178.0(5) . . . . ?
C00I C006 C008 N004 -177.8(5) . . . . ?
C00I C006 C008 C00D -0.1(8) . . . . ?
C00I C006 C00A C005 176.4(6) . . . . ?
C00I C006 C00A C00H -6.5(10) . . . . ?
C00I C00N C00O C00D -1.4(8) . . . . ?
C00J C00E C00K C00H 177.8(5) . . . . ?
C00K C00E C00J C00G -173.6(4) . . . . ?
C00L C007 C009 C00B -0.5(8) . . . . ?
C00M N004 C005 O003 -7.3(8) . . . . ?
C00M N004 C005 C00A 174.4(5) . . . . ?
C00M N004 C008 C006 -176.1(5) . . . . ?
C00M N004 C008 C00D 6.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2423577'
loop_
_audit_author_name
_audit_author_address
'yongqiang xu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N O S'
_chemical_formula_sum            'C20 H17 N O S'
_chemical_formula_weight         319.40
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.0368(6)
_cell_length_b                   14.1257(11)
_cell_length_c                   14.1169(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.904(2)
_cell_angle_gamma                90
_cell_volume                     1594.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7748
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1762 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24917
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.405
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2985
_reflns_number_total             4332
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+3.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.2076
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C009(H00C,H00D)
1.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C006(H006), C00B(H00E), C00C(H00F), C00E(H00G), C00F(H00H),
 C00K(H00L), C00L(H00M), C00M(H00N), C00N(H00O)
1.c Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.20956(9) 0.33354(5) 0.29550(5) 0.0198(2) Uani 1 1 d . . . . .
O002 O 0.1980(3) 0.50284(15) 0.43889(16) 0.0265(5) Uani 1 1 d . . . . .
N003 N 0.0568(3) 0.37893(18) 0.50227(17) 0.0225(5) Uani 1 1 d . . . . .
H003 H -0.029903 0.410005 0.519771 0.027 Uiso 1 1 calc R U . . .
C004 C 0.2911(3) 0.3381(2) 0.42578(18) 0.0165(5) Uani 1 1 d . . . . .
C005 C 0.7087(4) 0.2447(2) 0.2688(2) 0.0267(7) Uani 1 1 d . . . . .
H00A H 0.746677 0.180863 0.251489 0.032 Uiso 1 1 calc R U . . .
H00B H 0.795608 0.290621 0.254261 0.032 Uiso 1 1 calc R U . . .
C006 C 0.6925(4) 0.2471(2) 0.3749(2) 0.0227(6) Uani 1 1 d . . . . .
H006 H 0.761259 0.206525 0.415876 0.027 Uiso 1 1 calc R U . . .
C007 C 0.1789(4) 0.4185(2) 0.45636(19) 0.0211(6) Uani 1 1 d . . . . .
C008 C 0.5872(4) 0.3030(2) 0.41161(19) 0.0203(6) Uani 1 1 d . . . . .
C009 C 0.5458(4) 0.2679(2) 0.2075(2) 0.0251(6) Uani 1 1 d . . . . .
H00C H 0.507114 0.331567 0.224724 0.030 Uiso 1 1 calc R U . . .
H00D H 0.567145 0.269502 0.139687 0.030 Uiso 1 1 calc R U . . .
C00A C 0.2296(4) 0.2546(2) 0.47789(18) 0.0203(6) Uani 1 1 d . . . . .
C00B C 0.4728(4) 0.3616(2) 0.43567(19) 0.0220(6) Uani 1 1 d . . . . .
H00E H 0.507039 0.421765 0.460571 0.026 Uiso 1 1 calc R U . . .
C00C C 0.2891(4) 0.1638(2) 0.4901(2) 0.0215(6) Uani 1 1 d . . . . .
H00F H 0.387145 0.144909 0.462861 0.026 Uiso 1 1 calc R U . . .
C00D C 0.2633(4) 0.2170(2) 0.26186(18) 0.0195(6) Uani 1 1 d . . . . .
C00E C 0.1447(4) 0.1461(2) 0.27115(19) 0.0222(6) Uani 1 1 d . . . . .
H00G H 0.045781 0.160937 0.299535 0.027 Uiso 1 1 calc R U . . .
C00F C 0.1684(5) 0.0552(2) 0.2400(2) 0.0307(7) Uani 1 1 d . . . . .
H00H H 0.086650 0.007754 0.246430 0.037 Uiso 1 1 calc R U . . .
C00G C 0.0855(4) 0.2826(2) 0.51842(19) 0.0212(6) Uani 1 1 d . . . . .
C00H C 0.4103(4) 0.1969(2) 0.21993(19) 0.0218(6) Uani 1 1 d . . . . .
C00I C 0.2707(5) 0.0016(2) 0.5624(3) 0.0383(9) Uani 1 1 d . . . . .
H00I H 0.305870 -0.025464 0.503687 0.057 Uiso 1 1 calc R U . . .
H00J H 0.183121 -0.038191 0.585139 0.057 Uiso 1 1 calc R U . . .
H00K H 0.366757 0.004295 0.611058 0.057 Uiso 1 1 calc R U . . .
C00J C 0.2040(4) 0.0994(2) 0.5429(2) 0.0259(6) Uani 1 1 d . . . . .
C00K C 0.4326(4) 0.1035(2) 0.1900(2) 0.0254(7) Uani 1 1 d . . . . .
H00L H 0.532070 0.087417 0.162693 0.030 Uiso 1 1 calc R U . . .
C00L C 0.3137(5) 0.0341(2) 0.1990(2) 0.0308(7) Uani 1 1 d . . . . .
H00M H 0.331644 -0.028261 0.177082 0.037 Uiso 1 1 calc R U . . .
C00M C 0.0573(4) 0.1282(2) 0.5784(2) 0.0272(7) Uani 1 1 d . . . . .
H00N H -0.003108 0.083428 0.611659 0.033 Uiso 1 1 calc R U . . .
C00N C -0.0050(4) 0.2199(2) 0.5674(2) 0.0258(7) Uani 1 1 d . . . . .
H00O H -0.105352 0.238396 0.592534 0.031 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
S01 C004 1.889(3) . ?
S01 C00D 1.779(3) . ?
O002 C007 1.229(4) . ?
N003 H003 0.8800 . ?
N003 C007 1.351(4) . ?
N003 C00G 1.395(4) . ?
C004 C007 1.540(4) . ?
C004 C00A 1.500(4) . ?
C004 C00B 1.490(4) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C005 C006 1.518(4) . ?
C005 C009 1.529(5) . ?
C006 H006 0.9500 . ?
C006 C008 1.304(4) . ?
C008 C00B 1.307(4) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C009 C00H 1.504(4) . ?
C00A C00C 1.373(4) . ?
C00A C00G 1.400(4) . ?
C00B H00E 0.9500 . ?
C00C H00F 0.9500 . ?
C00C C00J 1.399(4) . ?
C00D C00E 1.398(4) . ?
C00D C00H 1.403(4) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.376(4) . ?
C00F H00H 0.9500 . ?
C00F C00L 1.388(5) . ?
C00G C00N 1.377(4) . ?
C00H C00K 1.403(4) . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00I C00J 1.498(5) . ?
C00J C00M 1.389(5) . ?
C00K H00L 0.9500 . ?
C00K C00L 1.383(5) . ?
C00L H00M 0.9500 . ?
C00M H00N 0.9500 . ?
C00M C00N 1.392(5) . ?
C00N H00O 0.9500 . ?

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
C00D S01 C004 102.81(12) . . ?
C007 N003 H003 124.3 . . ?
C007 N003 C00G 111.4(2) . . ?
C00G N003 H003 124.3 . . ?
C007 C004 S01 98.24(18) . . ?
C00A C004 S01 110.60(19) . . ?
C00A C004 C007 102.2(2) . . ?
C00B C004 S01 109.71(17) . . ?
C00B C004 C007 114.0(2) . . ?
C00B C004 C00A 119.9(2) . . ?
H00A C005 H00B 107.7 . . ?
C006 C005 H00A 108.9 . . ?
C006 C005 H00B 108.9 . . ?
C006 C005 C009 113.5(2) . . ?
C009 C005 H00A 108.9 . . ?
C009 C005 H00B 108.9 . . ?
C005 C006 H006 118.9 . . ?
C008 C006 C005 122.1(3) . . ?
C008 C006 H006 118.9 . . ?
O002 C007 N003 127.5(3) . . ?
O002 C007 C004 124.8(2) . . ?
N003 C007 C004 107.7(2) . . ?
C006 C008 C00B 171.7(3) . . ?
C005 C009 H00C 109.1 . . ?
C005 C009 H00D 109.1 . . ?
H00C C009 H00D 107.9 . . ?
C00H C009 C005 112.3(3) . . ?
C00H C009 H00C 109.1 . . ?
C00H C009 H00D 109.1 . . ?
C00C C00A C004 131.9(3) . . ?
C00C C00A C00G 120.3(3) . . ?
C00G C00A C004 107.8(3) . . ?
C004 C00B H00E 118.5 . . ?
C008 C00B C004 122.9(3) . . ?
C008 C00B H00E 118.5 . . ?
C00A C00C H00F 120.3 . . ?
C00A C00C C00J 119.4(3) . . ?
C00J C00C H00F 120.3 . . ?
C00E C00D S01 116.8(2) . . ?
C00E C00D C00H 120.4(3) . . ?
C00H C00D S01 122.5(2) . . ?
C00D C00E H00G 119.3 . . ?
C00F C00E C00D 121.3(3) . . ?
C00F C00E H00G 119.3 . . ?
C00E C00F H00H 120.5 . . ?
C00E C00F C00L 118.9(3) . . ?
C00L C00F H00H 120.5 . . ?
N003 C00G C00A 109.8(2) . . ?
C00N C00G N003 128.5(3) . . ?
C00N C00G C00A 121.7(3) . . ?
C00D C00H C009 124.4(3) . . ?
C00K C00H C009 118.4(3) . . ?
C00K C00H C00D 117.2(3) . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00J C00I H00I 109.5 . . ?
C00J C00I H00J 109.5 . . ?
C00J C00I H00K 109.5 . . ?
C00C C00J C00I 120.8(3) . . ?
C00M C00J C00C 118.8(3) . . ?
C00M C00J C00I 120.4(3) . . ?
C00H C00K H00L 119.1 . . ?
C00L C00K C00H 121.8(3) . . ?
C00L C00K H00L 119.1 . . ?
C00F C00L H00M 119.8 . . ?
C00K C00L C00F 120.3(3) . . ?
C00K C00L H00M 119.8 . . ?
C00J C00M H00N 118.6 . . ?
C00J C00M C00N 122.8(3) . . ?
C00N C00M H00N 118.6 . . ?
C00G C00N C00M 116.9(3) . . ?
C00G C00N H00O 121.6 . . ?
C00M C00N H00O 121.6 . . ?

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
S01 C004 C007 O002 -75.3(3) . . . . ?
S01 C004 C007 N003 103.1(2) . . . . ?
S01 C004 C00A C00C 84.8(4) . . . . ?
S01 C004 C00A C00G -95.2(2) . . . . ?
S01 C004 C00B C008 -69.6(3) . . . . ?
S01 C00D C00E C00F 174.7(2) . . . . ?
S01 C00D C00H C009 6.3(4) . . . . ?
S01 C00D C00H C00K -175.3(2) . . . . ?
N003 C00G C00N C00M -175.9(3) . . . . ?
C004 S01 C00D C00E 90.3(2) . . . . ?
C004 S01 C00D C00H -95.3(2) . . . . ?
C004 C00A C00C C00J -179.7(3) . . . . ?
C004 C00A C00G N003 -4.2(3) . . . . ?
C004 C00A C00G C00N 176.9(3) . . . . ?
C005 C009 C00H C00D 113.1(3) . . . . ?
C005 C009 C00H C00K -65.3(3) . . . . ?
C006 C005 C009 C00H -62.8(3) . . . . ?
C007 N003 C00G C00A -2.8(3) . . . . ?
C007 N003 C00G C00N 176.0(3) . . . . ?
C007 C004 C00A C00C -171.4(3) . . . . ?
C007 C004 C00A C00G 8.5(3) . . . . ?
C007 C004 C00B C008 -178.7(3) . . . . ?
C009 C005 C006 C008 -30.5(4) . . . . ?
C009 C00H C00K C00L 180.0(3) . . . . ?
C00A C004 C007 O002 171.4(3) . . . . ?
C00A C004 C007 N003 -10.2(3) . . . . ?
C00A C004 C00B C008 59.9(4) . . . . ?
C00A C00C C00J C00I -176.5(3) . . . . ?
C00A C00C C00J C00M 2.6(4) . . . . ?
C00A C00G C00N C00M 2.7(4) . . . . ?
C00B C004 C007 O002 40.6(4) . . . . ?
C00B C004 C007 N003 -141.0(2) . . . . ?
C00B C004 C00A C00C -44.4(4) . . . . ?
C00B C004 C00A C00G 135.6(3) . . . . ?
C00C C00A C00G N003 175.7(3) . . . . ?
C00C C00A C00G C00N -3.1(4) . . . . ?
C00C C00J C00M C00N -3.0(5) . . . . ?
C00D S01 C004 C007 -157.46(18) . . . . ?
C00D S01 C004 C00A -51.1(2) . . . . ?
C00D S01 C004 C00B 83.3(2) . . . . ?
C00D C00E C00F C00L 0.3(5) . . . . ?
C00D C00H C00K C00L 1.5(4) . . . . ?
C00E C00D C00H C009 -179.4(3) . . . . ?
C00E C00D C00H C00K -1.0(4) . . . . ?
C00E C00F C00L C00K 0.1(5) . . . . ?
C00G N003 C007 O002 -173.3(3) . . . . ?
C00G N003 C007 C004 8.4(3) . . . . ?
C00G C00A C00C C00J 0.3(4) . . . . ?
C00H C00D C00E C00F 0.2(4) . . . . ?
C00H C00K C00L C00F -1.0(5) . . . . ?
C00I C00J C00M C00N 176.1(3) . . . . ?
C00J C00M C00N C00G 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2423579'
loop_
_audit_author_name
_audit_author_address
'yongqiang xu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Br N O S'
_chemical_formula_sum            'C20 H18 Br N O S'
_chemical_formula_weight         400.32
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0549(11)
_cell_length_b                   15.033(3)
_cell_length_c                   17.847(4)
_cell_angle_alpha                65.113(6)
_cell_angle_beta                 87.985(5)
_cell_angle_gamma                89.238(6)
_cell_volume                     1716.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1855 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.6619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34519
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4335
_reflns_number_total             6044
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+5.5948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9189(13)
 0.0811(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00J(H00J), C018(H018)
3.b Secondary CH2 refined with riding coordinates:
 C00G(H00F,H00G), C00O(H00H,H00K), C00Y(H00L,H00O), C00Z(H00D,H00E), C017(H01D,
 H01E), C01C(H01G,H01H)
3.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00I(H00I), C00M(H00M), C00N(H00N),
 C00S(H00S), C00V(H00V), C00X(H00X), C012(H012), C013(H013), C014(H014),
 C015(H015), C019(H019), C01A(H01L), C01B(H01F)
3.d Idealised Me refined as rotating group:
 C010(H01I,H01J,H01K), C016(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br01 Br -0.12865(15) 0.13138(7) 0.94784(6) 0.0488(3) Uani 1 1 d . . . . .
Br02 Br 0.55663(15) -0.10729(8) 0.94466(6) 0.0525(3) Uani 1 1 d . . . . .
S003 S 0.9587(3) 0.08801(16) 0.58313(12) 0.0319(5) Uani 1 1 d . . . . .
S004 S 0.4066(3) 0.28945(17) 0.61919(13) 0.0326(5) Uani 1 1 d . . . . .
O005 O 0.8645(8) 0.4612(4) 0.3489(4) 0.0372(14) Uani 1 1 d . . . . .
O006 O 0.3193(8) 0.1992(5) 0.3554(4) 0.0408(15) Uani 1 1 d . . . . .
N007 N 0.3526(9) 0.3327(5) 0.2278(4) 0.0299(15) Uani 1 1 d . . . . .
N008 N 0.8803(9) 0.4700(5) 0.2158(4) 0.0270(14) Uani 1 1 d . . . . .
C009 C 0.8621(10) 0.3071(6) 0.2415(5) 0.0256(17) Uani 1 1 d . . . . .
C00A C 0.4240(10) 0.5549(6) 0.2506(5) 0.0294(18) Uani 1 1 d . . . . .
H00A H 0.431670 0.573196 0.295243 0.035 Uiso 1 1 calc R U . . .
C00B C -0.0493(11) 0.2369(6) 0.7767(5) 0.0291(18) Uani 1 1 d . . . . .
H00B H -0.179123 0.254720 0.776143 0.035 Uiso 1 1 calc R U . . .
C00C C 0.3514(10) 0.3472(6) 0.4212(5) 0.0270(17) Uani 1 1 d . . . . .
H00C H 0.329135 0.280768 0.458345 0.032 Uiso 1 1 calc R U . . .
C00D C 0.2492(11) 0.2464(6) 0.7051(5) 0.0272(17) Uani 1 1 d . . . . .
C00E C 0.6729(13) -0.0468(6) 0.8371(5) 0.0336(19) Uani 1 1 d . . . . .
C00F C 0.8751(10) 0.4032(6) 0.1796(5) 0.0258(17) Uani 1 1 d . . . . .
C00G C 0.5926(12) 0.1019(7) 0.5359(5) 0.0345(19) Uani 1 1 d . . . . .
H00F H 0.504800 0.105640 0.492604 0.041 Uiso 1 1 calc R U . . .
H00G H 0.597207 0.167521 0.536266 0.041 Uiso 1 1 calc R U . . .
C00H C 0.6406(10) 0.0136(5) 0.6899(5) 0.0232(16) Uani 1 1 d . . . . .
C00I C 0.4343(11) 0.5979(6) 0.1044(5) 0.0318(19) Uani 1 1 d . . . . .
H00I H 0.449218 0.646459 0.049323 0.038 Uiso 1 1 calc R U . . .
C00J C 0.7874(12) 0.0758(6) 0.5146(5) 0.0325(19) Uani 1 1 d . . . . .
H00J H 0.785378 0.005599 0.523366 0.039 Uiso 1 1 calc R U . . .
C00K C 0.3913(10) 0.4591(6) 0.2659(5) 0.0271(17) Uani 1 1 d . . . . .
C00L C 0.3792(10) 0.4334(6) 0.1983(5) 0.0293(18) Uani 1 1 d . . . . .
C00M C 0.8624(11) -0.0224(6) 0.8274(5) 0.0290(17) Uani 1 1 d . . . . .
H00M H 0.936092 -0.033916 0.874197 0.035 Uiso 1 1 calc R U . . .
C00N C 0.8822(11) 0.4248(6) 0.0962(5) 0.0309(18) Uani 1 1 d . . . . .
H00N H 0.893383 0.490334 0.055333 0.037 Uiso 1 1 calc R U . . .
C00O C 0.5158(11) 0.0285(6) 0.6191(5) 0.0300(18) Uani 1 1 d . . . . .
H00H H 0.389674 0.050967 0.630101 0.036 Uiso 1 1 calc R U . . .
H00K H 0.498195 -0.035296 0.616442 0.036 Uiso 1 1 calc R U . . .
C00P C 0.3626(10) 0.3675(6) 0.3413(5) 0.0281(17) Uani 1 1 d . . . . .
C00Q C 0.3415(11) 0.2877(7) 0.3123(5) 0.0333(19) Uani 1 1 d . . . . .
C00R C 0.8566(10) 0.3139(6) 0.3217(5) 0.0286(18) Uani 1 1 d . . . . .
C00S C 0.8511(11) 0.2469(6) 0.3985(5) 0.0293(18) Uani 1 1 d . . . . .
H00S H 0.846246 0.269289 0.440973 0.035 Uiso 1 1 calc R U . . .
C00T C 0.0590(11) 0.2742(6) 0.7025(5) 0.0272(17) Uani 1 1 d . . . . .
C00U C 0.8350(11) 0.0367(5) 0.6802(4) 0.0244(16) Uani 1 1 d . . . . .
C00V C 0.9429(11) 0.0189(6) 0.7495(5) 0.0326(19) Uani 1 1 d . . . . .
H00V H 1.073750 0.035603 0.742199 0.039 Uiso 1 1 calc R U . . .
C00W C 0.8663(10) 0.4209(6) 0.3015(5) 0.0265(17) Uani 1 1 d . . . . .
C00X C 0.4459(11) 0.6255(6) 0.1695(5) 0.0327(19) Uani 1 1 d . . . . .
H00X H 0.468631 0.692078 0.158606 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.8518(12) 0.1382(6) 0.4246(5) 0.036(2) Uani 1 1 d . . . . .
H00L H 0.981980 0.118120 0.416037 0.043 Uiso 1 1 calc R U . . .
H00O H 0.768225 0.123254 0.388006 0.043 Uiso 1 1 calc R U . . .
C00Z C -0.0354(11) 0.3453(6) 0.6256(5) 0.0293(18) Uani 1 1 d . . . . .
H00D H -0.047982 0.409375 0.628561 0.035 Uiso 1 1 calc R U . . .
H00E H -0.164997 0.321131 0.624944 0.035 Uiso 1 1 calc R U . . .
C010 C 0.9127(11) 0.5741(6) 0.1729(5) 0.0342(19) Uani 1 1 d . . . . .
H01I H 1.046692 0.586386 0.155496 0.051 Uiso 1 1 calc R U . . .
H01J H 0.879518 0.605465 0.209907 0.051 Uiso 1 1 calc R U . . .
H01K H 0.833836 0.601283 0.124246 0.051 Uiso 1 1 calc R U . . .
C011 C 0.0278(12) 0.1752(6) 0.8500(5) 0.0325(19) Uani 1 1 d . . . . .
C012 C 0.8630(12) 0.2497(7) 0.1341(5) 0.0339(19) Uani 1 1 d . . . . .
H012 H 0.859293 0.197346 0.117583 0.041 Uiso 1 1 calc R U . . .
C013 C 0.5633(12) -0.0277(6) 0.7701(5) 0.0309(18) Uani 1 1 d . . . . .
H013 H 0.431817 -0.042859 0.778658 0.037 Uiso 1 1 calc R U . . .
C014 C 0.3236(11) 0.1798(6) 0.7807(5) 0.0291(18) Uani 1 1 d . . . . .
H014 H 0.451671 0.159043 0.781748 0.035 Uiso 1 1 calc R U . . .
C015 C 0.2149(12) 0.1445(6) 0.8525(5) 0.035(2) Uani 1 1 d . . . . .
H015 H 0.266613 0.099878 0.903001 0.042 Uiso 1 1 calc R U . . .
C016 C 0.3441(13) 0.2790(7) 0.1762(5) 0.037(2) Uani 1 1 d . . . . .
H01A H 0.249707 0.309386 0.133815 0.056 Uiso 1 1 calc R U . . .
H01B H 0.308169 0.210722 0.210613 0.056 Uiso 1 1 calc R U . . .
H01C H 0.468706 0.280862 0.149499 0.056 Uiso 1 1 calc R U . . .
C017 C 0.0674(12) 0.3609(6) 0.5452(5) 0.0345(19) Uani 1 1 d . . . . .
H01D H 0.060955 0.299901 0.537012 0.041 Uiso 1 1 calc R U . . .
H01E H 0.002457 0.413213 0.498919 0.041 Uiso 1 1 calc R U . . .
C018 C 0.2693(12) 0.3888(6) 0.5433(5) 0.0340(19) Uani 1 1 d . . . . .
H018 H 0.272769 0.445805 0.558209 0.041 Uiso 1 1 calc R U . . .
C019 C 0.8724(11) 0.3464(6) 0.0751(5) 0.0308(18) Uani 1 1 d . . . . .
H019 H 0.871950 0.359108 0.018300 0.037 Uiso 1 1 calc R U . . .
C01A C 0.8592(11) 0.2304(6) 0.2180(5) 0.0308(18) Uani 1 1 d . . . . .
H01L H 0.854725 0.164601 0.258876 0.037 Uiso 1 1 calc R U . . .
C01B C 0.4017(11) 0.5018(7) 0.1177(5) 0.036(2) Uani 1 1 d . . . . .
H01F H 0.395116 0.483717 0.072871 0.043 Uiso 1 1 calc R U . . .
C01C C 0.3708(13) 0.4199(7) 0.4586(5) 0.040(2) Uani 1 1 d . . . . .
H01G H 0.319062 0.483780 0.420117 0.048 Uiso 1 1 calc R U . . .
H01H H 0.507171 0.429363 0.464325 0.048 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
Br01 C011 1.902(8) . ?
Br02 C00E 1.904(8) . ?
S003 C00J 1.813(8) . ?
S003 C00U 1.774(7) . ?
S004 C00D 1.752(8) . ?
S004 C018 1.832(9) . ?
O005 C00W 1.231(10) . ?
O006 C00Q 1.234(11) . ?
N007 C00L 1.391(11) . ?
N007 C00Q 1.369(11) . ?
N007 C016 1.461(10) . ?
N008 C00F 1.405(10) . ?
N008 C00W 1.390(10) . ?
N008 C010 1.441(10) . ?
C009 C00F 1.403(11) . ?
C009 C00R 1.475(11) . ?
C009 C01A 1.384(11) . ?
C00A H00A 0.9500 . ?
C00A C00K 1.370(12) . ?
C00A C00X 1.393(12) . ?
C00B H00B 0.9500 . ?
C00B C00T 1.402(11) . ?
C00B C011 1.372(11) . ?
C00C H00C 0.9500 . ?
C00C C00P 1.325(11) . ?
C00C C01C 1.510(11) . ?
C00D C00T 1.397(11) . ?
C00D C014 1.412(11) . ?
C00E C00M 1.377(12) . ?
C00E C013 1.370(11) . ?
C00F C00N 1.383(11) . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00G C00J 1.504(12) . ?
C00G C00O 1.515(11) . ?
C00H C00O 1.502(11) . ?
C00H C00U 1.406(11) . ?
C00H C013 1.393(11) . ?
C00I H00I 0.9500 . ?
C00I C00X 1.393(12) . ?
C00I C01B 1.382(12) . ?
C00J H00J 1.0000 . ?
C00J C00Y 1.535(11) . ?
C00K C00L 1.417(11) . ?
C00K C00P 1.475(11) . ?
C00L C01B 1.377(12) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.368(11) . ?
C00N H00N 0.9500 . ?
C00N C019 1.382(12) . ?
C00O H00H 0.9900 . ?
C00O H00K 0.9900 . ?
C00P C00Q 1.505(12) . ?
C00R C00S 1.315(11) . ?
C00R C00W 1.496(12) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.498(12) . ?
C00T C00Z 1.511(11) . ?
C00U C00V 1.400(11) . ?
C00V H00V 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00L 0.9900 . ?
C00Y H00O 0.9900 . ?
C00Z H00D 0.9900 . ?
C00Z H00E 0.9900 . ?
C00Z C017 1.512(11) . ?
C010 H01I 0.9800 . ?
C010 H01J 0.9800 . ?
C010 H01K 0.9800 . ?
C011 C015 1.389(12) . ?
C012 H012 0.9500 . ?
C012 C019 1.392(12) . ?
C012 C01A 1.400(12) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C015 1.372(12) . ?
C015 H015 0.9500 . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H01D 0.9900 . ?
C017 H01E 0.9900 . ?
C017 C018 1.485(12) . ?
C018 H018 1.0000 . ?
C018 C01C 1.535(11) . ?
C019 H019 0.9500 . ?
C01A H01L 0.9500 . ?
C01B H01F 0.9500 . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?

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
C00U S003 C00J 102.2(4) . . ?
C00D S004 C018 101.7(4) . . ?
C00L N007 C016 125.0(7) . . ?
C00Q N007 C00L 112.0(7) . . ?
C00Q N007 C016 123.0(7) . . ?
C00F N008 C010 126.2(7) . . ?
C00W N008 C00F 110.6(6) . . ?
C00W N008 C010 123.0(7) . . ?
C00F C009 C00R 107.1(7) . . ?
C01A C009 C00F 118.5(7) . . ?
C01A C009 C00R 134.4(7) . . ?
C00K C00A H00A 120.0 . . ?
C00K C00A C00X 120.0(8) . . ?
C00X C00A H00A 120.0 . . ?
C00T C00B H00B 119.2 . . ?
C011 C00B H00B 119.2 . . ?
C011 C00B C00T 121.5(7) . . ?
C00P C00C H00C 116.9 . . ?
C00P C00C C01C 126.1(7) . . ?
C01C C00C H00C 116.9 . . ?
C00T C00D S004 123.9(6) . . ?
C00T C00D C014 119.5(7) . . ?
C014 C00D S004 116.5(6) . . ?
C00M C00E Br02 120.3(6) . . ?
C013 C00E Br02 118.5(7) . . ?
C013 C00E C00M 121.2(8) . . ?
C009 C00F N008 109.9(7) . . ?
C00N C00F N008 127.2(8) . . ?
C00N C00F C009 123.0(8) . . ?
H00F C00G H00G 107.8 . . ?
C00J C00G H00F 109.0 . . ?
C00J C00G H00G 109.0 . . ?
C00J C00G C00O 112.8(7) . . ?
C00O C00G H00F 109.0 . . ?
C00O C00G H00G 109.0 . . ?
C00U C00H C00O 123.6(7) . . ?
C013 C00H C00O 119.2(7) . . ?
C013 C00H C00U 117.3(7) . . ?
C00X C00I H00I 119.0 . . ?
C01B C00I H00I 119.0 . . ?
C01B C00I C00X 122.0(8) . . ?
S003 C00J H00J 108.1 . . ?
C00G C00J S003 110.0(6) . . ?
C00G C00J H00J 108.1 . . ?
C00G C00J C00Y 113.3(7) . . ?
C00Y C00J S003 109.2(6) . . ?
C00Y C00J H00J 108.1 . . ?
C00A C00K C00L 119.1(8) . . ?
C00A C00K C00P 134.5(8) . . ?
C00L C00K C00P 106.3(7) . . ?
N007 C00L C00K 109.5(7) . . ?
C01B C00L N007 128.5(8) . . ?
C01B C00L C00K 121.9(8) . . ?
C00E C00M H00M 120.5 . . ?
C00V C00M C00E 118.9(7) . . ?
C00V C00M H00M 120.5 . . ?
C00F C00N H00N 121.6 . . ?
C019 C00N C00F 116.8(8) . . ?
C019 C00N H00N 121.6 . . ?
C00G C00O H00H 108.7 . . ?
C00G C00O H00K 108.7 . . ?
C00H C00O C00G 114.2(7) . . ?
C00H C00O H00H 108.7 . . ?
C00H C00O H00K 108.7 . . ?
H00H C00O H00K 107.6 . . ?
C00C C00P C00K 133.5(8) . . ?
C00C C00P C00Q 120.7(7) . . ?
C00K C00P C00Q 105.9(7) . . ?
O006 C00Q N007 126.3(8) . . ?
O006 C00Q C00P 127.4(8) . . ?
N007 C00Q C00P 106.2(7) . . ?
C009 C00R C00W 105.8(7) . . ?
C00S C00R C009 132.4(8) . . ?
C00S C00R C00W 121.8(7) . . ?
C00R C00S H00S 117.2 . . ?
C00R C00S C00Y 125.5(8) . . ?
C00Y C00S H00S 117.2 . . ?
C00B C00T C00Z 117.8(7) . . ?
C00D C00T C00B 117.9(7) . . ?
C00D C00T C00Z 124.2(7) . . ?
C00H C00U S003 123.7(5) . . ?
C00V C00U S003 116.1(6) . . ?
C00V C00U C00H 120.3(7) . . ?
C00M C00V C00U 120.9(7) . . ?
C00M C00V H00V 119.6 . . ?
C00U C00V H00V 119.6 . . ?
O005 C00W N008 124.6(7) . . ?
O005 C00W C00R 128.7(7) . . ?
N008 C00W C00R 106.7(7) . . ?
C00A C00X H00X 120.3 . . ?
C00I C00X C00A 119.5(8) . . ?
C00I C00X H00X 120.3 . . ?
C00J C00Y H00L 108.4 . . ?
C00J C00Y H00O 108.4 . . ?
C00S C00Y C00J 115.6(7) . . ?
C00S C00Y H00L 108.4 . . ?
C00S C00Y H00O 108.4 . . ?
H00L C00Y H00O 107.4 . . ?
C00T C00Z H00D 108.5 . . ?
C00T C00Z H00E 108.5 . . ?
C00T C00Z C017 115.0(7) . . ?
H00D C00Z H00E 107.5 . . ?
C017 C00Z H00D 108.5 . . ?
C017 C00Z H00E 108.5 . . ?
N008 C010 H01I 109.5 . . ?
N008 C010 H01J 109.5 . . ?
N008 C010 H01K 109.5 . . ?
H01I C010 H01J 109.5 . . ?
H01I C010 H01K 109.5 . . ?
H01J C010 H01K 109.5 . . ?
C00B C011 Br01 118.4(6) . . ?
C00B C011 C015 120.8(8) . . ?
C015 C011 Br01 120.8(6) . . ?
C019 C012 H012 120.4 . . ?
C019 C012 C01A 119.2(8) . . ?
C01A C012 H012 120.4 . . ?
C00E C013 C00H 121.4(8) . . ?
C00E C013 H013 119.3 . . ?
C00H C013 H013 119.3 . . ?
C00D C014 H014 119.3 . . ?
C015 C014 C00D 121.4(8) . . ?
C015 C014 H014 119.3 . . ?
C011 C015 H015 120.7 . . ?
C014 C015 C011 118.7(8) . . ?
C014 C015 H015 120.7 . . ?
N007 C016 H01A 109.5 . . ?
N007 C016 H01B 109.5 . . ?
N007 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00Z C017 H01D 109.1 . . ?
C00Z C017 H01E 109.1 . . ?
H01D C017 H01E 107.8 . . ?
C018 C017 C00Z 112.5(7) . . ?
C018 C017 H01D 109.1 . . ?
C018 C017 H01E 109.1 . . ?
S004 C018 H018 107.6 . . ?
C017 C018 S004 111.9(6) . . ?
C017 C018 H018 107.6 . . ?
C017 C018 C01C 114.1(7) . . ?
C01C C018 S004 107.9(6) . . ?
C01C C018 H018 107.6 . . ?
C00N C019 C012 122.4(8) . . ?
C00N C019 H019 118.8 . . ?
C012 C019 H019 118.8 . . ?
C009 C01A C012 120.0(8) . . ?
C009 C01A H01L 120.0 . . ?
C012 C01A H01L 120.0 . . ?
C00I C01B H01F 121.3 . . ?
C00L C01B C00I 117.5(8) . . ?
C00L C01B H01F 121.3 . . ?
C00C C01C C018 114.0(7) . . ?
C00C C01C H01G 108.7 . . ?
C00C C01C H01H 108.7 . . ?
C018 C01C H01G 108.7 . . ?
C018 C01C H01H 108.7 . . ?
H01G C01C H01H 107.6 . . ?

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
Br01 C011 C015 C014 -178.5(6) . . . . ?
Br02 C00E C00M C00V 178.5(6) . . . . ?
Br02 C00E C013 C00H -178.0(6) . . . . ?
S003 C00J C00Y C00S -66.5(8) . . . . ?
S003 C00U C00V C00M -178.7(6) . . . . ?
S004 C00D C00T C00B -177.7(6) . . . . ?
S004 C00D C00T C00Z -0.4(11) . . . . ?
S004 C00D C014 C015 177.4(6) . . . . ?
S004 C018 C01C C00C 73.2(8) . . . . ?
N007 C00L C01B C00I -177.3(7) . . . . ?
N008 C00F C00N C019 -179.2(7) . . . . ?
C009 C00F C00N C019 1.2(11) . . . . ?
C009 C00R C00S C00Y 1.0(14) . . . . ?
C009 C00R C00W O005 179.5(8) . . . . ?
C009 C00R C00W N008 -1.2(8) . . . . ?
C00A C00K C00L N007 177.8(6) . . . . ?
C00A C00K C00L C01B 0.8(11) . . . . ?
C00A C00K C00P C00C 3.1(15) . . . . ?
C00A C00K C00P C00Q -177.8(8) . . . . ?
C00B C00T C00Z C017 -163.9(7) . . . . ?
C00B C011 C015 C014 2.3(13) . . . . ?
C00C C00P C00Q O006 -2.5(13) . . . . ?
C00C C00P C00Q N007 177.7(7) . . . . ?
C00D S004 C018 C017 -41.8(7) . . . . ?
C00D S004 C018 C01C -168.1(6) . . . . ?
C00D C00T C00Z C017 18.8(12) . . . . ?
C00D C014 C015 C011 0.2(12) . . . . ?
C00E C00M C00V C00U 0.4(12) . . . . ?
C00F N008 C00W O005 -179.0(7) . . . . ?
C00F N008 C00W C00R 1.6(8) . . . . ?
C00F C009 C00R C00S -177.5(8) . . . . ?
C00F C009 C00R C00W 0.4(8) . . . . ?
C00F C009 C01A C012 -2.1(12) . . . . ?
C00F C00N C019 C012 -2.4(11) . . . . ?
C00G C00J C00Y C00S 56.4(10) . . . . ?
C00H C00U C00V C00M 0.9(12) . . . . ?
C00J S003 C00U C00H -10.9(8) . . . . ?
C00J S003 C00U C00V 168.7(6) . . . . ?
C00J C00G C00O C00H 56.7(10) . . . . ?
C00K C00A C00X C00I 0.0(11) . . . . ?
C00K C00L C01B C00I -0.9(11) . . . . ?
C00K C00P C00Q O006 178.2(8) . . . . ?
C00K C00P C00Q N007 -1.5(8) . . . . ?
C00L N007 C00Q O006 -179.6(8) . . . . ?
C00L N007 C00Q C00P 0.2(9) . . . . ?
C00L C00K C00P C00C -176.8(8) . . . . ?
C00L C00K C00P C00Q 2.3(8) . . . . ?
C00M C00E C013 C00H 2.7(13) . . . . ?
C00O C00G C00J S003 -68.0(8) . . . . ?
C00O C00G C00J C00Y 169.4(7) . . . . ?
C00O C00H C00U S003 0.8(11) . . . . ?
C00O C00H C00U C00V -178.8(7) . . . . ?
C00O C00H C013 C00E 177.1(8) . . . . ?
C00P C00C C01C C018 154.5(8) . . . . ?
C00P C00K C00L N007 -2.2(8) . . . . ?
C00P C00K C00L C01B -179.3(7) . . . . ?
C00Q N007 C00L C00K 1.3(9) . . . . ?
C00Q N007 C00L C01B 178.1(8) . . . . ?
C00R C009 C00F N008 0.6(8) . . . . ?
C00R C009 C00F C00N -179.7(7) . . . . ?
C00R C009 C01A C012 178.9(8) . . . . ?
C00R C00S C00Y C00J -163.0(8) . . . . ?
C00S C00R C00W O005 -2.4(13) . . . . ?
C00S C00R C00W N008 176.9(7) . . . . ?
C00T C00B C011 Br01 178.2(6) . . . . ?
C00T C00B C011 C015 -2.6(13) . . . . ?
C00T C00D C014 C015 -2.5(12) . . . . ?
C00T C00Z C017 C018 -53.1(10) . . . . ?
C00U S003 C00J C00G 41.8(7) . . . . ?
C00U S003 C00J C00Y 166.7(6) . . . . ?
C00U C00H C00O C00G -20.7(11) . . . . ?
C00U C00H C013 C00E -1.3(12) . . . . ?
C00W N008 C00F C009 -1.5(8) . . . . ?
C00W N008 C00F C00N 178.8(7) . . . . ?
C00W C00R C00S C00Y -176.6(7) . . . . ?
C00X C00A C00K C00L -0.4(11) . . . . ?
C00X C00A C00K C00P 179.8(8) . . . . ?
C00X C00I C01B C00L 0.5(12) . . . . ?
C00Z C017 C018 S004 65.7(9) . . . . ?
C00Z C017 C018 C01C -171.5(7) . . . . ?
C010 N008 C00F C009 173.2(7) . . . . ?
C010 N008 C00F C00N -6.5(12) . . . . ?
C010 N008 C00W O005 6.1(12) . . . . ?
C010 N008 C00W C00R -173.3(6) . . . . ?
C011 C00B C00T C00D 0.2(12) . . . . ?
C011 C00B C00T C00Z -177.2(8) . . . . ?
C013 C00E C00M C00V -2.2(13) . . . . ?
C013 C00H C00O C00G 161.0(7) . . . . ?
C013 C00H C00U S003 179.1(6) . . . . ?
C013 C00H C00U C00V -0.4(11) . . . . ?
C014 C00D C00T C00B 2.2(11) . . . . ?
C014 C00D C00T C00Z 179.5(8) . . . . ?
C016 N007 C00L C00K -176.5(7) . . . . ?
C016 N007 C00L C01B 0.3(13) . . . . ?
C016 N007 C00Q O006 -1.7(13) . . . . ?
C016 N007 C00Q C00P 178.1(7) . . . . ?
C017 C018 C01C C00C -51.8(10) . . . . ?
C018 S004 C00D C00T 10.8(8) . . . . ?
C018 S004 C00D C014 -169.1(6) . . . . ?
C019 C012 C01A C009 0.9(12) . . . . ?
C01A C009 C00F N008 -178.7(7) . . . . ?
C01A C009 C00F C00N 1.1(11) . . . . ?
C01A C009 C00R C00S 1.6(16) . . . . ?
C01A C009 C00R C00W 179.5(8) . . . . ?
C01A C012 C019 C00N 1.4(12) . . . . ?
C01B C00I C00X C00A -0.1(12) . . . . ?
C01C C00C C00P C00K -1.3(14) . . . . ?
C01C C00C C00P C00Q 179.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9189(13)
2 0.0811(13)

