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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_10608
_audit_block_doi                 10.5517/ccdc.csd.cc2bybh4
_database_code_depnum_ccdc_archive 'CCDC 2173146'
loop_
_audit_author_name
_audit_author_address
'Wei Wu'
; State Key Laboratory of Functions and Applications of Medicinal Plants, Guizhou Medical University
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br N O3 S'
_chemical_formula_sum            'C17 H16 Br N O3 S'
_chemical_formula_weight         394.28
_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                   8.2932(10)
_cell_length_b                   8.8298(11)
_cell_length_c                   12.4718(14)
_cell_angle_alpha                95.863(10)
_cell_angle_beta                 90.752(10)
_cell_angle_gamma                116.824(12)
_cell_volume                     808.94(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0970
_cell_measurement_theta_min      2.9300
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  50.00   1.00    2.50    --   15.65 -99.00   0.00   61
  2  ω    -25.00  22.00   1.00    2.50    --  -16.43 -99.00 120.00   47
  3  ω    -53.00  20.00   1.00    2.50    --   15.65 -38.00 150.00   73
  4  ω    -50.00 -23.00   1.00    2.50    --  -16.43 121.00  30.00   27
  5  ω    -39.00  82.00   1.00    2.50    --   15.65   0.00-180.00  121
  6  ω    -86.00 -44.00   1.00    2.50    --  -16.43 152.00-169.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221891000
_diffrn_orient_matrix_UB_12      -0.0288493000
_diffrn_orient_matrix_UB_13      -0.0559155000
_diffrn_orient_matrix_UB_21      -0.0333613000
_diffrn_orient_matrix_UB_22      -0.0858102000
_diffrn_orient_matrix_UB_23      0.0111105000
_diffrn_orient_matrix_UB_31      -0.0872983000
_diffrn_orient_matrix_UB_32      -0.0052742000
_diffrn_orient_matrix_UB_33      0.0057605000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2022
_reflns_number_total             2687
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.074
_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)+(0.0595P)²+1.7408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C2(H2), C16(H16), C15(H15), C3(H3), C13(H13)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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
Br1 Br 0.96076(10) 0.44499(10) 0.73140(6) 0.0676(3) Uani 1 1 d . . . . .
S1 S 0.39743(18) 0.15061(19) 0.23029(12) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.6917(5) -0.0077(5) 0.1975(3) 0.0440(10) Uani 1 1 d . . . . .
O1 O 0.3010(5) -0.0021(5) 0.1585(4) 0.0524(11) Uani 1 1 d . . . . .
O2 O 0.3014(5) 0.2143(6) 0.3000(4) 0.0524(11) Uani 1 1 d . . . . .
N1 N 0.5346(6) 0.1135(6) 0.3070(4) 0.0329(10) Uani 1 1 d . . . . .
C11 C 0.5353(7) 0.3150(7) 0.1562(4) 0.0346(13) Uani 1 1 d . . . . .
C1 C 0.6288(7) 0.2147(7) 0.4041(4) 0.0321(12) Uani 1 1 d . . . . .
C6 C 0.7107(7) 0.1278(7) 0.4530(4) 0.0343(13) Uani 1 1 d . . . . .
C10 C 0.5751(7) -0.0314(7) 0.2809(4) 0.0353(13) Uani 1 1 d . . . . .
H10 H 0.4632 -0.1384 0.2643 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8078(7) 0.1980(8) 0.5493(5) 0.0407(14) Uani 1 1 d . . . . .
H5 H 0.8614 0.1411 0.5828 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6324(8) 0.2817(8) 0.0760(5) 0.0424(14) Uani 1 1 d . . . . .
H12 H 0.6235 0.1728 0.0604 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6472(7) 0.3692(7) 0.4509(5) 0.0383(13) Uani 1 1 d . . . . .
H2 H 0.5926 0.4257 0.4178 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6759(7) -0.0340(7) 0.3840(5) 0.0378(13) Uani 1 1 d . . . . .
H7 H 0.6044 -0.1350 0.4200 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5447(8) 0.4750(8) 0.1768(5) 0.0404(14) Uani 1 1 d . . . . .
H16 H 0.4770 0.4961 0.2298 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7574(8) 0.5762(8) 0.0408(5) 0.0416(14) Uani 1 1 d . . . . .
C15 C 0.6535(8) 0.6024(8) 0.1194(5) 0.0458(15) Uani 1 1 d . . . . .
H15 H 0.6579 0.7098 0.1334 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8270(8) 0.3534(8) 0.5973(4) 0.0427(14) Uani 1 1 d . . . . .
C3 C 0.7493(8) 0.4408(8) 0.5492(5) 0.0433(14) Uani 1 1 d . . . . .
H3 H 0.7649 0.5464 0.5819 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8494(8) -0.0349(8) 0.3430(5) 0.0454(15) Uani 1 1 d . . . . .
H8A H 0.9516 0.0289 0.3953 0.055 Uiso 1 1 calc R U . . .
H8B H 0.8341 -0.1506 0.3266 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7436(8) 0.4138(8) 0.0191(5) 0.0439(15) Uani 1 1 d . . . . .
H13 H 0.8102 0.3927 -0.0346 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8723(8) 0.0499(8) 0.2443(5) 0.0455(15) Uani 1 1 d . . . . .
H9A H 0.9323 0.1732 0.2619 0.055 Uiso 1 1 calc R U . . .
H9B H 0.9435 0.0173 0.1947 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8811(9) 0.7196(9) -0.0176(6) 0.0604(18) Uani 1 1 d . . . . .
H17A H 0.8331 0.7997 -0.0214 0.091 Uiso 1 1 calc R U . . .
H17B H 0.8914 0.6754 -0.0894 0.091 Uiso 1 1 calc R U . . .
H17C H 0.9985 0.7760 0.0203 0.091 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0716(5) 0.0701(6) 0.0472(5) -0.0019(4) -0.0055(3) 0.0220(4)
S1 0.0271(7) 0.0428(9) 0.0481(9) 0.0107(7) 0.0019(6) 0.0172(6)
O3 0.055(3) 0.046(3) 0.044(2) 0.0088(19) 0.0130(19) 0.033(2)
O1 0.038(2) 0.043(3) 0.065(3) 0.005(2) -0.011(2) 0.009(2)
O2 0.034(2) 0.064(3) 0.071(3) 0.020(2) 0.013(2) 0.030(2)
N1 0.034(2) 0.033(3) 0.037(3) 0.004(2) 0.0013(19) 0.020(2)
C11 0.031(3) 0.041(4) 0.033(3) 0.006(3) -0.003(2) 0.017(3)
C1 0.031(3) 0.037(3) 0.034(3) 0.011(2) 0.010(2) 0.018(2)
C6 0.031(3) 0.040(3) 0.036(3) 0.013(3) 0.011(2) 0.017(3)
C10 0.035(3) 0.029(3) 0.042(3) 0.005(2) 0.003(2) 0.015(2)
C5 0.040(3) 0.051(4) 0.040(3) 0.018(3) 0.012(3) 0.026(3)
C12 0.048(4) 0.046(4) 0.042(4) 0.009(3) 0.004(3) 0.029(3)
C2 0.047(3) 0.038(4) 0.041(3) 0.013(3) 0.013(3) 0.027(3)
C7 0.039(3) 0.032(3) 0.049(4) 0.013(3) 0.009(3) 0.019(3)
C16 0.041(3) 0.043(4) 0.041(3) 0.002(3) 0.002(3) 0.023(3)
C14 0.043(3) 0.046(4) 0.035(3) 0.010(3) -0.008(3) 0.020(3)
C15 0.058(4) 0.037(4) 0.046(4) 0.001(3) -0.009(3) 0.026(3)
C4 0.042(3) 0.051(4) 0.032(3) 0.004(3) 0.004(2) 0.018(3)
C3 0.048(4) 0.036(4) 0.041(4) 0.003(3) 0.014(3) 0.015(3)
C8 0.043(3) 0.048(4) 0.051(4) -0.004(3) -0.002(3) 0.028(3)
C13 0.045(4) 0.055(4) 0.041(4) 0.010(3) 0.009(3) 0.029(3)
C9 0.044(4) 0.041(4) 0.053(4) 0.004(3) 0.017(3) 0.020(3)
C17 0.059(4) 0.053(5) 0.066(5) 0.023(4) 0.005(3) 0.019(3)

_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 C4 1.884(6) . ?
S1 O1 1.422(4) . ?
S1 O2 1.425(4) . ?
S1 N1 1.640(4) . ?
S1 C11 1.753(6) . ?
O3 C10 1.397(6) . ?
O3 C9 1.440(7) . ?
N1 C1 1.414(7) . ?
N1 C10 1.470(7) . ?
C11 C12 1.382(8) . ?
C11 C16 1.376(8) . ?
C1 C6 1.406(7) . ?
C1 C2 1.368(8) . ?
C6 C5 1.359(8) . ?
C6 C7 1.495(8) . ?
C10 H10 0.9800 . ?
C10 C7 1.532(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.536(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(8) . ?
C14 C15 1.383(8) . ?
C14 C13 1.384(8) . ?
C14 C17 1.490(8) . ?
C15 H15 0.9300 . ?
C4 C3 1.379(8) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.476(8) . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O1 S1 O2 119.9(2) . . ?
O1 S1 N1 105.6(2) . . ?
O1 S1 C11 109.1(3) . . ?
O2 S1 N1 107.3(2) . . ?
O2 S1 C11 107.8(3) . . ?
N1 S1 C11 106.3(2) . . ?
C10 O3 C9 108.5(4) . . ?
C1 N1 S1 125.2(4) . . ?
C1 N1 C10 111.9(4) . . ?
C10 N1 S1 122.9(4) . . ?
C12 C11 S1 119.4(4) . . ?
C16 C11 S1 120.2(4) . . ?
C16 C11 C12 120.4(5) . . ?
C6 C1 N1 107.6(5) . . ?
C2 C1 N1 131.1(5) . . ?
C2 C1 C6 121.3(5) . . ?
C1 C6 C7 110.7(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 130.1(5) . . ?
O3 C10 N1 113.0(4) . . ?
O3 C10 H10 110.8 . . ?
O3 C10 C7 107.4(4) . . ?
N1 C10 H10 110.8 . . ?
N1 C10 C7 103.9(4) . . ?
C7 C10 H10 110.8 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C6 C7 C10 104.7(4) . . ?
C6 C7 H7 111.7 . . ?
C6 C7 C8 113.1(5) . . ?
C10 C7 H7 111.7 . . ?
C10 C7 C8 103.4(5) . . ?
C8 C7 H7 111.7 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 C17 120.6(6) . . ?
C13 C14 C17 121.5(6) . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C5 C4 Br1 118.7(5) . . ?
C5 C4 C3 121.2(5) . . ?
C3 C4 Br1 120.1(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 C7 102.1(5) . . ?
C9 C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.3 . . ?
O3 C9 C8 105.3(5) . . ?
O3 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Br1 C4 C3 C2 -178.6(4) . . . . ?
S1 N1 C1 C6 171.8(4) . . . . ?
S1 N1 C1 C2 -8.0(8) . . . . ?
S1 N1 C10 O3 74.7(5) . . . . ?
S1 N1 C10 C7 -169.3(4) . . . . ?
S1 C11 C12 C13 -178.9(4) . . . . ?
S1 C11 C16 C15 179.5(4) . . . . ?
O3 C10 C7 C6 110.8(5) . . . . ?
O3 C10 C7 C8 -7.9(6) . . . . ?
O1 S1 N1 C1 -165.9(4) . . . . ?
O1 S1 N1 C10 14.7(5) . . . . ?
O1 S1 C11 C12 -43.1(5) . . . . ?
O1 S1 C11 C16 136.0(4) . . . . ?
O2 S1 N1 C1 -36.9(5) . . . . ?
O2 S1 N1 C10 143.7(4) . . . . ?
O2 S1 C11 C12 -174.9(4) . . . . ?
O2 S1 C11 C16 4.3(5) . . . . ?
N1 S1 C11 C12 70.3(5) . . . . ?
N1 S1 C11 C16 -110.5(4) . . . . ?
N1 C1 C6 C5 -178.9(5) . . . . ?
N1 C1 C6 C7 2.3(6) . . . . ?
N1 C1 C2 C3 179.7(5) . . . . ?
N1 C10 C7 C6 -9.1(5) . . . . ?
N1 C10 C7 C8 -127.8(5) . . . . ?
C11 S1 N1 C1 78.2(5) . . . . ?
C11 S1 N1 C10 -101.2(5) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C11 C16 C15 C14 -0.7(8) . . . . ?
C1 N1 C10 O3 -104.8(5) . . . . ?
C1 N1 C10 C7 11.3(6) . . . . ?
C1 C6 C5 C4 -0.7(8) . . . . ?
C1 C6 C7 C10 4.5(6) . . . . ?
C1 C6 C7 C8 116.3(5) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C6 C5 C4 Br1 179.4(4) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
C6 C7 C8 C9 -85.9(6) . . . . ?
C10 O3 C9 C8 33.4(6) . . . . ?
C10 N1 C1 C6 -8.8(6) . . . . ?
C10 N1 C1 C2 171.4(5) . . . . ?
C10 C7 C8 C9 26.7(6) . . . . ?
C5 C6 C7 C10 -174.1(5) . . . . ?
C5 C6 C7 C8 -62.2(8) . . . . ?
C5 C4 C3 C2 1.0(9) . . . . ?
C12 C11 C16 C15 -1.4(8) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
C2 C1 C6 C7 -177.9(5) . . . . ?
C7 C6 C5 C4 177.7(5) . . . . ?
C7 C8 C9 O3 -36.6(6) . . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C15 C14 C13 C12 -1.5(8) . . . . ?
C13 C14 C15 C16 2.1(8) . . . . ?
C9 O3 C10 N1 98.9(5) . . . . ?
C9 O3 C10 C7 -15.1(6) . . . . ?
C17 C14 C15 C16 -177.4(5) . . . . ?
C17 C14 C13 C12 178.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.673
