# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2356753'
loop_
_audit_author_name
_audit_author_address
'Qing-Lun Wang'
;NANKAI University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 N2 O5 S2'
_chemical_formula_weight         302.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.49590(10)
_cell_length_b                   15.2745(3)
_cell_length_c                   13.9065(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7560(10)
_cell_angle_gamma                90.00
_cell_volume                     1167.31(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      4.2680
_cell_measurement_theta_max      75.9320

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_T_max  0.5611
_exptl_absorpt_process_details   cystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5731
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         76.27
_reflns_number_total             2343
_reflns_number_gt                2178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0544P)²+1.5932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2343
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.23612(10) 0.60388(4) 0.48136(4) 0.01759(17) Uani 1 1 d . . .
O0AA O 1.2464(3) 0.67090(12) 0.24352(13) 0.0222(4) Uani 1 1 d . . .
H0AA H 1.2508 0.6960 0.2973 0.033 Uiso 1 1 calc R . .
O1 O 0.8505(3) 0.65302(11) 0.27737(12) 0.0222(4) Uani 1 1 d . . .
N2 N 0.7395(3) 0.46607(13) 0.21534(13) 0.0174(4) Uani 1 1 d . . .
N1 N 0.1644(4) 0.52154(13) 0.39239(14) 0.0181(4) Uani 1 1 d . . .
C7 C 0.5043(4) 0.42857(15) 0.35127(16) 0.0173(5) Uani 1 1 d . . .
C8 C 0.5602(4) 0.48510(15) 0.27656(16) 0.0172(5) Uani 1 1 d . . .
H8 H 0.4705 0.5378 0.2687 0.021 Uiso 1 1 calc R . .
C5 C 0.8301(4) 0.33514(16) 0.29978(17) 0.0205(5) Uani 1 1 d . . .
H5 H 0.9271 0.2841 0.3075 0.025 Uiso 1 1 calc R . .
C10 C -0.0039(4) 0.53026(15) 0.46318(16) 0.0177(5) Uani 1 1 d . . .
C4 C 0.8724(4) 0.39216(15) 0.22474(17) 0.0191(5) Uani 1 1 d . . .
H4 H 0.9956 0.3793 0.1796 0.023 Uiso 1 1 calc R . .
C2 C 1.0199(4) 0.57616(16) 0.14308(16) 0.0200(5) Uani 1 1 d . . .
H2A H 1.1553 0.5337 0.1494 0.024 Uiso 1 1 calc R . .
H2B H 1.0465 0.6108 0.0840 0.024 Uiso 1 1 calc R . .
C9 C 0.3017(4) 0.45329(15) 0.41335(16) 0.0166(5) Uani 1 1 d . . .
C3 C 0.7822(4) 0.52631(16) 0.13257(17) 0.0209(5) Uani 1 1 d . . .
H3A H 0.6461 0.5686 0.1277 0.025 Uiso 1 1 calc R . .
H3B H 0.7845 0.4918 0.0723 0.025 Uiso 1 1 calc R . .
C6 C 0.6440(4) 0.35303(16) 0.36403(17) 0.0193(5) Uani 1 1 d . . .
H6 H 0.6127 0.3143 0.4159 0.023 Uiso 1 1 calc R . .
C1 C 1.0256(4) 0.63671(15) 0.22848(17) 0.0187(5) Uani 1 1 d . . .
S0AA S 0.07855(10) 0.81139(4) 0.43763(4) 0.01842(18) Uani 1 1 d . . .
O1AA O 0.1665(4) 0.90119(12) 0.41827(14) 0.0278(4) Uani 1 1 d . . .
H1AA H 0.0481 0.9333 0.4029 0.042 Uiso 1 1 calc R . .
O2AA O 0.0386(4) 0.80402(12) 0.54110(13) 0.0326(5) Uani 1 1 d . . .
O2 O 0.2855(3) 0.75167(12) 0.41407(13) 0.0283(4) 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
S1 C10 1.722(2) . ?
S1 C9 1.747(2) 3_566 ?
O0AA C1 1.335(3) . ?
O0AA H0AA 0.8400 . ?
O1 C1 1.212(3) . ?
N2 C8 1.343(3) . ?
N2 C4 1.350(3) . ?
N2 C3 1.495(3) . ?
N1 C9 1.317(3) . ?
N1 C10 1.366(3) . ?
C7 C8 1.388(3) . ?
C7 C6 1.396(3) . ?
C7 C9 1.467(3) . ?
C8 H8 0.9500 . ?
C5 C4 1.381(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C10 C10 1.380(5) 3_566 ?
C4 H4 0.9500 . ?
C2 C1 1.505(3) . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 S1 1.747(2) 3_566 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6 0.9500 . ?
S0AA O2AA 1.4627(18) . ?
S0AA O1AA 1.4803(18) . ?
S0AA O2 1.4976(19) . ?
O1AA H1AA 0.8400 . ?

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
C10 S1 C9 87.60(11) . 3_566 ?
C1 O0AA H0AA 109.5 . . ?
C8 N2 C4 121.4(2) . . ?
C8 N2 C3 118.6(2) . . ?
C4 N2 C3 119.92(19) . . ?
C9 N1 C10 108.00(19) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C9 117.2(2) . . ?
C6 C7 C9 123.9(2) . . ?
N2 C8 C7 120.7(2) . . ?
N2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C10 C10 117.1(3) . 3_566 ?
N1 C10 S1 132.80(18) . . ?
C10 C10 S1 110.1(2) 3_566 . ?
N2 C4 C5 120.3(2) . . ?
N2 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C1 C2 C3 113.15(19) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N1 C9 C7 120.7(2) . . ?
N1 C9 S1 117.20(16) . 3_566 ?
C7 C9 S1 122.09(17) . 3_566 ?
N2 C3 C2 112.3(2) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O1 C1 O0AA 124.0(2) . . ?
O1 C1 C2 124.1(2) . . ?
O0AA C1 C2 111.92(19) . . ?
O2AA S0AA O1AA 107.68(11) . . ?
O2AA S0AA O2 107.01(12) . . ?
O1AA S0AA O2 105.89(11) . . ?
S0AA O1AA H1AA 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        76.27
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2356754'
loop_
_audit_author_name
_audit_author_address
'Qing-Lun Wang'
;NANKAI University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Br2 Cd N4 O5 S2'
_chemical_formula_weight         728.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3132(2)
_cell_length_b                   8.5739(2)
_cell_length_c                   16.6728(4)
_cell_angle_alpha                81.781(2)
_cell_angle_beta                 88.042(2)
_cell_angle_gamma                89.048(2)
_cell_volume                     1175.40(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8595
_cell_measurement_theta_min      5.2930
_cell_measurement_theta_max      75.6880

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    13.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1072
_exptl_absorpt_correction_T_max  0.1739
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11327
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.21
_diffrn_reflns_theta_max         75.89
_reflns_number_total             4701
_reflns_number_gt                4461
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+3.6634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4701
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41592(5) 0.54187(5) 0.11467(2) 0.02727(11) Uani 1 1 d . . .
Br2 Br 0.44388(5) 0.46165(5) 0.38349(2) 0.02435(10) Uani 1 1 d . . .
C1 C 0.4736(5) 1.0154(5) 0.0376(2) 0.0212(7) Uani 1 1 d . . .
C2 C 0.2636(5) 0.8914(4) 0.0091(2) 0.0205(7) Uani 1 1 d . . .
C3 C 0.1043(5) 0.8183(4) 0.0181(2) 0.0207(7) Uani 1 1 d . . .
C4 C 0.0258(4) 0.7954(4) 0.0940(2) 0.0190(7) Uani 1 1 d . . .
H4 H 0.0734 0.8277 0.1384 0.023 Uiso 1 1 calc R . .
C5 C 0.0303(5) 0.7697(5) -0.0473(2) 0.0268(8) Uani 1 1 d . . .
H5 H 0.0810 0.7840 -0.0984 0.032 Uiso 1 1 calc R . .
C6 C -0.1190(5) 0.7001(6) -0.0361(3) 0.0325(10) Uani 1 1 d . . .
H6 H -0.1698 0.6686 -0.0799 0.039 Uiso 1 1 calc R . .
C7 C -0.1922(5) 0.6776(5) 0.0395(2) 0.0271(9) Uani 1 1 d . . .
H7 H -0.2918 0.6289 0.0474 0.032 Uiso 1 1 calc R . .
C8 C -0.2015(5) 0.6955(5) 0.1844(2) 0.0236(8) Uani 1 1 d . . .
H8A H -0.3150 0.7224 0.1799 0.028 Uiso 1 1 calc R . .
H8B H -0.1552 0.7612 0.2202 0.028 Uiso 1 1 calc R . .
C9 C -0.1824(5) 0.5232(5) 0.2196(2) 0.0239(8) Uani 1 1 d . . .
H9A H -0.2242 0.4584 0.1822 0.029 Uiso 1 1 calc R . .
H9B H -0.2456 0.5029 0.2699 0.029 Uiso 1 1 calc R . .
C10 C -0.0068(4) 0.4758(4) 0.2362(2) 0.0190(7) Uani 1 1 d . . .
C11 C 0.4435(5) 0.0592(5) 0.2696(2) 0.0236(8) Uani 1 1 d . . .
C12 C 0.3998(5) -0.1181(5) 0.2848(2) 0.0272(9) Uani 1 1 d . . .
H12A H 0.3970 -0.1571 0.2330 0.033 Uiso 1 1 calc R . .
H12B H 0.4837 -0.1760 0.3159 0.033 Uiso 1 1 calc R . .
C13 C 0.2395(5) -0.1505(5) 0.3296(2) 0.0250(8) Uani 1 1 d . . .
H13A H 0.1536 -0.0994 0.2972 0.030 Uiso 1 1 calc R . .
H13B H 0.2201 -0.2630 0.3384 0.030 Uiso 1 1 calc R . .
C14 C 0.3146(5) -0.1766(4) 0.4717(2) 0.0238(8) Uani 1 1 d . . .
H14 H 0.3615 -0.2732 0.4647 0.029 Uiso 1 1 calc R . .
C15 C 0.3221(5) -0.1233(5) 0.5453(2) 0.0279(9) Uani 1 1 d . . .
H15 H 0.3713 -0.1842 0.5885 0.033 Uiso 1 1 calc R . .
C16 C 0.2553(5) 0.0227(4) 0.5542(2) 0.0239(8) Uani 1 1 d . . .
H16 H 0.2610 0.0611 0.6035 0.029 Uiso 1 1 calc R . .
C17 C 0.1798(4) 0.1115(4) 0.4898(2) 0.0196(7) Uani 1 1 d . . .
C18 C 0.1719(4) 0.0510(4) 0.4169(2) 0.0198(7) Uani 1 1 d . . .
H18 H 0.1198 0.1080 0.3735 0.024 Uiso 1 1 calc R . .
C19 C 0.1069(4) 0.2667(4) 0.4956(2) 0.0201(7) Uani 1 1 d . . .
C20 C -0.0228(5) 0.4856(4) 0.4626(2) 0.0205(7) Uani 1 1 d . . .
Cd01 Cd 0.31267(3) 0.40275(3) 0.253423(15) 0.02016(8) Uani 1 1 d . . .
N1 N 0.3245(4) 0.9639(4) 0.06525(19) 0.0236(7) Uani 1 1 d . . .
N2 N -0.1194(4) 0.7261(4) 0.10264(19) 0.0209(6) Uani 1 1 d . . .
N3 N 0.0229(4) 0.3470(4) 0.43784(19) 0.0237(7) Uani 1 1 d . . .
N4 N 0.2396(4) -0.0897(4) 0.40941(19) 0.0214(6) Uani 1 1 d . . .
O1 O 0.0840(3) 0.5773(3) 0.25656(17) 0.0254(6) Uani 1 1 d . . .
O2 O 0.0405(3) 0.3402(3) 0.22676(18) 0.0298(6) Uani 1 1 d . . .
O3 O 0.3217(4) 0.1474(3) 0.2547(2) 0.0344(7) Uani 1 1 d . . .
O4 O 0.5817(4) 0.0975(4) 0.27344(19) 0.0373(7) Uani 1 1 d . . .
O8 O 0.9069(5) 0.0371(4) 0.2448(2) 0.0371(8) Uani 1 1 d . . .
S1 S -0.13355(13) 0.64396(12) 0.41803(6) 0.0276(2) Uani 1 1 d . . .
S2 S 0.61840(12) 1.11856(12) 0.07853(6) 0.0262(2) Uani 1 1 d . . .
H81 H 0.941(8) 0.129(8) 0.239(4) 0.060(19) Uiso 1 1 d . . .
H82 H 0.819(9) 0.053(8) 0.247(4) 0.06(2) 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
Br1 Cd01 2.5731(5) . ?
Br2 Cd01 2.5769(4) . ?
C1 N1 1.365(5) . ?
C1 C1 1.374(7) 2_675 ?
C1 S2 1.721(4) . ?
C2 N1 1.314(5) . ?
C2 C3 1.468(5) . ?
C2 S2 1.744(4) 2_675 ?
C3 C5 1.388(5) . ?
C3 C4 1.393(5) . ?
C4 N2 1.348(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C7 N2 1.350(5) . ?
C7 H7 0.9300 . ?
C8 N2 1.495(5) . ?
C8 C9 1.518(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.532(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O2 1.250(5) . ?
C10 O1 1.252(5) . ?
C11 O4 1.206(5) . ?
C11 O3 1.263(5) . ?
C11 C12 1.552(6) . ?
C12 C13 1.516(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N4 1.497(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.353(5) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(5) . ?
C17 C19 1.468(5) . ?
C18 N4 1.343(5) . ?
C18 H18 0.9300 . ?
C19 N3 1.315(5) . ?
C19 S1 1.747(4) 2_566 ?
C20 N3 1.356(5) . ?
C20 C20 1.374(7) 2_566 ?
C20 S1 1.721(4) . ?
Cd01 O3 2.186(3) . ?
Cd01 O1 2.404(3) . ?
Cd01 O2 2.404(3) . ?
O8 H81 0.83(7) . ?
O8 H82 0.74(7) . ?
S1 C19 1.747(4) 2_566 ?
S2 C2 1.744(4) 2_675 ?

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
N1 C1 C1 118.0(4) . 2_675 ?
N1 C1 S2 132.6(3) . . ?
C1 C1 S2 109.4(4) 2_675 . ?
N1 C2 C3 123.0(3) . . ?
N1 C2 S2 117.3(3) . 2_675 ?
C3 C2 S2 119.8(3) . 2_675 ?
C5 C3 C4 119.0(3) . . ?
C5 C3 C2 121.5(3) . . ?
C4 C3 C2 119.6(3) . . ?
N2 C4 C3 119.7(3) . . ?
N2 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C3 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C3 C5 H5 120.2 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N2 C7 C6 119.9(4) . . ?
N2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N2 C8 C9 110.1(3) . . ?
N2 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 112.7(3) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 O1 123.0(4) . . ?
O2 C10 C9 119.1(3) . . ?
O1 C10 C9 117.8(3) . . ?
O4 C11 O3 128.0(4) . . ?
O4 C11 C12 119.5(4) . . ?
O3 C11 C12 112.5(4) . . ?
C13 C12 C11 113.4(3) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 C12 110.1(3) . . ?
N4 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N4 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C15 120.5(4) . . ?
N4 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C19 122.5(3) . . ?
C18 C17 C19 118.6(3) . . ?
N4 C18 C17 119.9(3) . . ?
N4 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 C17 123.6(3) . . ?
N3 C19 S1 116.5(3) . 2_566 ?
C17 C19 S1 119.9(3) . 2_566 ?
N3 C20 C20 118.4(4) . 2_566 ?
N3 C20 S1 132.7(3) . . ?
C20 C20 S1 108.9(4) 2_566 . ?
O3 Cd01 O1 129.75(11) . . ?
O3 Cd01 O2 76.69(11) . . ?
O1 Cd01 O2 54.43(9) . . ?
O3 Cd01 Br1 109.77(9) . . ?
O1 Cd01 Br1 92.95(7) . . ?
O2 Cd01 Br1 102.49(7) . . ?
O3 Cd01 Br2 107.43(8) . . ?
O1 Cd01 Br2 98.02(6) . . ?
O2 Cd01 Br2 131.61(7) . . ?
Br1 Cd01 Br2 119.540(16) . . ?
C2 N1 C1 107.4(3) . . ?
C4 N2 C7 121.9(3) . . ?
C4 N2 C8 120.0(3) . . ?
C7 N2 C8 118.1(3) . . ?
C19 N3 C20 107.9(3) . . ?
C18 N4 C14 121.6(3) . . ?
C18 N4 C13 119.9(3) . . ?
C14 N4 C13 118.4(3) . . ?
C10 O1 Cd01 91.2(2) . . ?
C10 O2 Cd01 91.3(2) . . ?
C11 O3 Cd01 125.9(3) . . ?
H81 O8 H82 100(7) . . ?
C20 S1 C19 88.25(18) . 2_566 ?
C1 S2 C2 87.90(18) . 2_675 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        75.89
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2356755'
loop_
_audit_author_name
_audit_author_address
'Qing-Lun Wang'
;NANKAI University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H9 Br N2 O2.50 S Zn0.50'
_chemical_formula_weight         341.85

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   11.9566(4)
_cell_length_b                   12.1665(3)
_cell_length_c                   16.0453(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.158(3)
_cell_angle_gamma                90.00
_cell_volume                     2332.45(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4562
_cell_measurement_theta_min      2.3700
_cell_measurement_theta_max      29.3600

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    4.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_T_max  0.5391
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7280
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         29.40
_reflns_number_total             2561
_reflns_number_gt                2284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0298P)²+1.2021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2561
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.501287(17) 0.073420(15) 0.123113(12) 0.01575(7) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.17548(2) 0.2500 0.01085(9) Uani 1 2 d S . .
S1 S 0.11013(4) 0.27966(4) 0.42528(3) 0.01633(12) Uani 1 1 d . . .
O2 O 0.61410(12) 0.29181(11) 0.25733(9) 0.0161(3) Uani 1 1 d . . .
O1 O 0.77789(13) 0.20381(11) 0.26054(9) 0.0201(3) Uani 1 1 d . . .
N2 N 0.67111(15) 0.43684(12) 0.40550(10) 0.0129(3) Uani 1 1 d . . .
O3 O 0.5000 0.63184(17) 0.2500 0.0232(5) Uani 1 2 d SG . .
H3A H 0.4336 0.6599 0.2550 0.035 Uiso 0.50 1 d PG . .
H3B H 0.5457 0.6850 0.2638 0.035 Uiso 0.50 1 d PG . .
N1 N 0.33801(14) 0.33939(12) 0.44293(10) 0.0141(3) Uani 1 1 d . . .
C7 C 0.56615(17) 0.39962(15) 0.41361(13) 0.0130(4) Uani 1 1 d . . .
H7 H 0.5135 0.4038 0.3679 0.016 Uiso 1 1 calc R . .
C8 C 0.70499(17) 0.48102(15) 0.32338(12) 0.0147(4) Uani 1 1 d . . .
H8A H 0.7473 0.5503 0.3322 0.018 Uiso 1 1 calc R . .
H8B H 0.6373 0.4976 0.2881 0.018 Uiso 1 1 calc R . .
C10 C 0.72004(17) 0.28741(15) 0.26401(11) 0.0128(4) Uani 1 1 d . . .
C6 C 0.74833(18) 0.43189(15) 0.46904(13) 0.0168(4) Uani 1 1 d . . .
H6 H 0.8220 0.4582 0.4615 0.020 Uiso 1 1 calc R . .
C9 C 0.77737(18) 0.39808(15) 0.27900(13) 0.0158(4) Uani 1 1 d . . .
H9A H 0.8473 0.3863 0.3128 0.019 Uiso 1 1 calc R . .
H9B H 0.7980 0.4292 0.2247 0.019 Uiso 1 1 calc R . .
C1 C 0.24530(17) 0.28394(15) 0.46558(12) 0.0136(4) Uani 1 1 d . . .
C3 C 0.53472(17) 0.35491(15) 0.48909(12) 0.0135(4) Uani 1 1 d . . .
C2 C 0.42058(17) 0.31318(15) 0.49552(12) 0.0132(4) Uani 1 1 d . . .
C5 C 0.72036(19) 0.38874(17) 0.54473(13) 0.0187(4) Uani 1 1 d . . .
H5 H 0.7744 0.3855 0.5896 0.022 Uiso 1 1 calc R . .
C4 C 0.61344(18) 0.35031(16) 0.55501(13) 0.0176(4) Uani 1 1 d . . .
H4 H 0.5935 0.3206 0.6072 0.021 Uiso 1 1 calc R . .


_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 Zn1 2.3852(2) . ?
Zn1 O2 1.9663(14) . ?
Zn1 O2 1.9663(13) 2_655 ?
Zn1 Br1 2.3852(2) 2_655 ?
S1 C1 1.719(2) . ?
S1 C2 1.7495(19) 7_556 ?
O2 C10 1.268(2) . ?
O1 C10 1.232(2) . ?
N2 C7 1.345(3) . ?
N2 C6 1.351(3) . ?
N2 C8 1.493(2) . ?
O3 H3A 0.8701 . ?
O3 H3B 0.8701 . ?
N1 C2 1.314(3) . ?
N1 C1 1.359(3) . ?
C7 C3 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.526(3) . ?
C6 C5 1.376(3) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C1 1.380(4) 7_556 ?
C3 C4 1.390(3) . ?
C3 C2 1.463(3) . ?
C2 S1 1.7495(19) 7_556 ?
C5 C4 1.377(3) . ?
C5 H5 0.9500 . ?
C4 H4 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
O2 Zn1 O2 87.92(8) . 2_655 ?
O2 Zn1 Br1 110.51(4) . 2_655 ?
O2 Zn1 Br1 113.52(4) 2_655 2_655 ?
O2 Zn1 Br1 113.52(4) . . ?
O2 Zn1 Br1 110.51(4) 2_655 . ?
Br1 Zn1 Br1 117.260(15) 2_655 . ?
C1 S1 C2 88.08(10) . 7_556 ?
C10 O2 Zn1 131.54(12) . . ?
C7 N2 C6 121.71(17) . . ?
C7 N2 C8 119.45(17) . . ?
C6 N2 C8 118.80(17) . . ?
H3A O3 H3B 104.5 . . ?
C2 N1 C1 107.97(16) . . ?
N2 C7 C3 119.94(19) . . ?
N2 C7 H7 120.0 . . ?
C3 C7 H7 120.0 . . ?
N2 C8 C9 110.60(15) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O1 C10 O2 126.26(18) . . ?
O1 C10 C9 119.07(18) . . ?
O2 C10 C9 114.67(17) . . ?
N2 C6 C5 120.09(19) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C9 C10 113.49(17) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C1 C1 117.9(2) . 7_556 ?
N1 C1 S1 132.79(15) . . ?
C1 C1 S1 109.3(2) 7_556 . ?
C4 C3 C7 118.70(18) . . ?
C4 C3 C2 122.61(18) . . ?
C7 C3 C2 118.68(18) . . ?
N1 C2 C3 123.42(17) . . ?
N1 C2 S1 116.75(15) . 7_556 ?
C3 C2 S1 119.81(15) . 7_556 ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C4 C3 120.02(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        29.40
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.074
