# Supplementary Information (SI) for Green Chemistry.
# 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_xry-2-20231206_auto
_database_code_depnum_ccdc_archive 'CCDC 2391962'
loop_
_audit_author_name
_audit_author_address
'Qi-Liang Yang'
;Henan normal university
China
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_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         'C21 H19 Br N2 O6 S'
_chemical_formula_sum            'C21 H19 Br N2 O6 S'
_chemical_formula_weight         507.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S1 Br1 C1 N1 O1'
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'
Br Br -0.6763 1.2805 '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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.2458(2)
_cell_length_b                   12.0306(2)
_cell_length_c                   21.0605(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1950(10)
_cell_angle_gamma                90
_cell_volume                     4324.96(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2620
_cell_measurement_theta_min      4.2350
_shelx_estimated_absorpt_T_max   0.391
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.399
_diffrn_reflns_theta_min         4.242
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -58.00   1.00    1.00    --  -35.62 -25.00 -82.00   25
  2  ω    -61.00  32.00   1.00    1.00    --  -35.62  25.00  81.00   93
  3  ω     81.00 106.00   1.00    1.00    --   35.62  25.00  81.00   25
  4  ω     -7.00  33.00   1.00    1.00    --   35.62 -25.00 -82.00   40
  5  ω    106.00 154.00   1.00    1.36    --  106.81  25.00  81.00   48
  6  ω     37.00 124.00   1.00    1.36    --  106.81 -25.00 -82.00   87
  7  ω   -103.00 -20.00   1.00    1.00    --  -35.62 -57.00 -90.00   83
  8  ω    -97.00 -56.00   1.00    1.00    --  -35.62-178.00 150.00   41
  9  ω   -108.00 -42.00   1.00    1.00    --  -35.62-178.00  90.00   66
 10  ω     78.00 104.00   1.00    1.00    --   35.62 178.00 -90.00   26
 11  ω     43.00 115.00   1.00    1.36    --  106.81 -30.00 150.00   72
 12  ω    107.00 172.00   1.00    1.36    --  106.81  45.00 -30.00   65
 13  ω     46.00  97.00   1.00    1.36    --  106.81-111.00  60.00   51
 14  ω    106.00 174.00   1.00    1.36    --  106.81  77.00  90.00   68
 15  ω     56.00 133.00   1.00    1.36    --  106.81 -77.00 150.00   77
 16  ω    118.00 144.00   1.00    1.36    --  106.81 111.00   0.00   26
 17  ω     49.00  97.00   1.00    1.36    --  106.81-111.00 -30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0178537000
_diffrn_orient_matrix_UB_12      -0.0429064000
_diffrn_orient_matrix_UB_13      -0.0694911000
_diffrn_orient_matrix_UB_21      -0.0883059000
_diffrn_orient_matrix_UB_22      0.0016808000
_diffrn_orient_matrix_UB_23      0.0046986000
_diffrn_orient_matrix_UB_31      -0.0051885000
_diffrn_orient_matrix_UB_32      0.1206285000
_diffrn_orient_matrix_UB_33      -0.0247708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3674
_reflns_number_total             4114
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         0.491
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.037
_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)+(0.0604P)²+2.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1080
_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, All O(H) groups
2. Others
 Sof(Br)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00I(H00I)
3.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
3.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00U(H00U), C00V(H00V)
3.d Idealised Me refined as rotating group:
 C00R(H00C,H00D,H00E), C00T(H00F,H00G,H00H)
3.e Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_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
Br Br 0.5564(4) 1.1677(9) 0.4468(8) 0.087(2) Uani 0.31(4) 1 d . . P A 2
S002 S 0.72262(3) 0.79950(5) 0.63823(3) 0.04318(16) Uani 1 1 d . . . . .
O003 O 0.52096(10) 0.70290(13) 0.69001(10) 0.0515(4) Uani 1 1 d . . . . .
O004 O 0.49330(11) 0.54029(14) 0.77379(10) 0.0566(5) Uani 1 1 d . . . . .
H004 H 0.486178 0.604922 0.783896 0.085 Uiso 1 1 calc R U . . .
O005 O 0.54434(13) 0.26030(14) 0.67947(10) 0.0625(5) Uani 1 1 d . . . . .
O006 O 0.76614(10) 0.72956(17) 0.60159(11) 0.0650(6) Uani 1 1 d . . . . .
O007 O 0.45811(11) 0.58176(18) 0.58538(11) 0.0665(6) Uani 1 1 d . . . . .
N008 N 0.57865(11) 0.41856(16) 0.73403(9) 0.0431(4) Uani 1 1 d . . . . .
O009 O 0.76202(12) 0.85475(18) 0.69391(10) 0.0699(6) Uani 1 1 d . . . . .
N00A N 0.49023(11) 0.42161(17) 0.63835(10) 0.0458(5) Uani 1 1 d . . . . .
C00B C 0.64366(11) 0.72575(18) 0.66178(10) 0.0351(4) Uani 1 1 d . . . . .
C00C C 0.62959(11) 0.61730(18) 0.65565(10) 0.0343(4) Uani 1 1 d . . . . .
C00D C 0.67733(12) 0.52704(18) 0.63452(11) 0.0374(4) Uani 1 1 d . . . . .
C00E C 0.67491(12) 0.90209(18) 0.58700(10) 0.0377(5) Uani 1 1 d . . . . .
C00F C 0.55179(12) 0.59550(17) 0.68073(11) 0.0378(5) Uani 1 1 d . . . . .
C00G C 0.53898(14) 0.36096(19) 0.68496(12) 0.0441(5) Uani 1 1 d . . . . .
C00H C 0.49458(12) 0.5349(2) 0.63065(12) 0.0437(5) Uani 1 1 d . . . . .
C00I C 0.56191(14) 0.53354(19) 0.74461(12) 0.0431(5) Uani 1 1 d . . . . .
H00I H 0.605696 0.566286 0.773297 0.052 Uiso 1 1 calc R U . . .
C00J C 0.65738(14) 0.8792(2) 0.52210(11) 0.0456(5) Uani 1 1 d . . . . .
H00J H 0.670286 0.810802 0.505902 0.055 Uiso 1 1 calc R U . . .
C00K C 0.60187(14) 1.0600(2) 0.50743(12) 0.0480(6) Uani 1 1 d . . . . .
C00L C 0.58193(14) 0.78388(19) 0.69281(13) 0.0457(5) Uani 1 1 d . . . . .
H00A H 0.601430 0.803739 0.736831 0.055 Uiso 1 1 calc R U . . .
H00B H 0.563782 0.850487 0.669309 0.055 Uiso 1 1 calc R U . . .
C00M C 0.65486(16) 1.0021(2) 0.61247(12) 0.0498(6) Uani 1 1 d . . . . .
H00M H 0.666409 1.015547 0.656281 0.060 Uiso 1 1 calc R U . . .
C00N C 0.62029(15) 0.9599(2) 0.48165(11) 0.0514(6) Uani 1 1 d . . . . .
H00N H 0.608069 0.946636 0.437864 0.062 Uiso 1 1 calc R U . . .
C00O C 0.74823(14) 0.4999(2) 0.67135(13) 0.0504(6) Uani 1 1 d . . . . .
H00O H 0.766122 0.541880 0.707579 0.060 Uiso 1 1 calc R U . . .
C00P C 0.61735(17) 1.0820(2) 0.57190(13) 0.0560(6) Uani 1 1 d . . . . .
H00P H 0.602853 1.149570 0.588110 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.65185(16) 0.4636(2) 0.58041(13) 0.0543(6) Uani 1 1 d . . . . .
H00Q H 0.605046 0.480654 0.554529 0.065 Uiso 1 1 calc R U . . .
C00R C 0.63224(18) 0.3587(3) 0.78208(15) 0.0640(7) Uani 1 1 d . . . . .
H00C H 0.602926 0.322318 0.811534 0.096 Uiso 1 1 calc R U . . .
H00D H 0.668450 0.410207 0.805049 0.096 Uiso 1 1 calc R U . . .
H00E H 0.660590 0.304274 0.761255 0.096 Uiso 1 1 calc R U . . .
C00S C 0.79212(19) 0.4123(3) 0.65503(18) 0.0721(9) Uani 1 1 d . . . . .
H00S H 0.839744 0.395693 0.679842 0.087 Uiso 1 1 calc R U . . .
C00T C 0.44100(19) 0.3593(3) 0.58769(17) 0.0737(9) Uani 1 1 d . . . . .
H00F H 0.468214 0.351374 0.551234 0.111 Uiso 1 1 calc R U . . .
H00G H 0.392852 0.398779 0.575248 0.111 Uiso 1 1 calc R U . . .
H00H H 0.429791 0.287092 0.603517 0.111 Uiso 1 1 calc R U . . .
C00U C 0.6974(2) 0.3742(3) 0.56540(18) 0.0793(10) Uani 1 1 d . . . . .
H00U H 0.680535 0.330848 0.529512 0.095 Uiso 1 1 calc R U . . .
C00V C 0.7663(2) 0.3498(3) 0.6029(2) 0.0872(12) Uani 1 1 d . . . . .
H00V H 0.795905 0.289540 0.592597 0.105 Uiso 1 1 calc R U . . .
Br1 Br 0.55479(14) 1.1754(2) 0.4549(2) 0.0614(8) Uani 0.69(4) 1 d . . P A 1


_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
Br C00K 1.907(6) . ?
S002 O006 1.425(2) . ?
S002 O009 1.432(2) . ?
S002 C00B 1.755(2) . ?
S002 C00E 1.764(2) . ?
O003 C00F 1.421(3) . ?
O003 C00L 1.428(3) . ?
O004 H004 0.8200 . ?
O004 C00I 1.411(3) . ?
O005 C00G 1.221(3) . ?
O007 C00H 1.205(3) . ?
N008 C00G 1.347(3) . ?
N008 C00I 1.437(3) . ?
N008 C00R 1.459(3) . ?
N00A C00G 1.403(3) . ?
N00A C00H 1.376(3) . ?
N00A C00T 1.471(3) . ?
C00B C00C 1.330(3) . ?
C00B C00L 1.499(3) . ?
C00C C00D 1.470(3) . ?
C00C C00F 1.533(3) . ?
C00D C00O 1.390(3) . ?
C00D C00Q 1.390(3) . ?
C00E C00J 1.385(3) . ?
C00E C00M 1.381(3) . ?
C00F C00H 1.523(3) . ?
C00F C00I 1.526(3) . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.386(4) . ?
C00K C00N 1.377(4) . ?
C00K C00P 1.372(4) . ?
C00K Br1 1.885(3) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.384(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.370(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.395(4) . ?
C00R H00C 0.9600 . ?
C00R H00D 0.9600 . ?
C00R H00E 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00V 1.352(6) . ?
C00T H00F 0.9600 . ?
C00T H00G 0.9600 . ?
C00T H00H 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.362(6) . ?
C00V H00V 0.9300 . ?

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
O006 S002 O009 119.49(14) . . ?
O006 S002 C00B 110.13(11) . . ?
O006 S002 C00E 108.52(11) . . ?
O009 S002 C00B 107.45(11) . . ?
O009 S002 C00E 107.55(12) . . ?
C00B S002 C00E 102.33(10) . . ?
C00F O003 C00L 109.76(17) . . ?
C00I O004 H004 109.5 . . ?
C00G N008 C00I 121.5(2) . . ?
C00G N008 C00R 118.7(2) . . ?
C00I N008 C00R 119.3(2) . . ?
C00G N00A C00T 118.0(2) . . ?
C00H N00A C00G 124.1(2) . . ?
C00H N00A C00T 117.1(2) . . ?
C00C C00B S002 127.35(16) . . ?
C00C C00B C00L 111.64(18) . . ?
C00L C00B S002 121.01(16) . . ?
C00B C00C C00D 130.68(19) . . ?
C00B C00C C00F 106.91(18) . . ?
C00D C00C C00F 122.25(18) . . ?
C00O C00D C00C 119.4(2) . . ?
C00Q C00D C00C 121.9(2) . . ?
C00Q C00D C00O 118.6(2) . . ?
C00J C00E S002 118.80(18) . . ?
C00M C00E S002 119.52(18) . . ?
C00M C00E C00J 121.7(2) . . ?
O003 C00F C00C 104.77(16) . . ?
O003 C00F C00H 108.19(18) . . ?
O003 C00F C00I 108.71(19) . . ?
C00H C00F C00C 110.84(18) . . ?
C00H C00F C00I 110.98(18) . . ?
C00I C00F C00C 113.05(18) . . ?
O005 C00G N008 123.1(2) . . ?
O005 C00G N00A 119.7(2) . . ?
N008 C00G N00A 117.2(2) . . ?
O007 C00H N00A 121.7(2) . . ?
O007 C00H C00F 122.5(2) . . ?
N00A C00H C00F 115.7(2) . . ?
O004 C00I N008 108.80(18) . . ?
O004 C00I C00F 110.99(19) . . ?
O004 C00I H00I 109.2 . . ?
N008 C00I C00F 109.50(18) . . ?
N008 C00I H00I 109.2 . . ?
C00F C00I H00I 109.2 . . ?
C00E C00J H00J 120.5 . . ?
C00E C00J C00N 118.9(2) . . ?
C00N C00J H00J 120.5 . . ?
C00N C00K Br 115.2(6) . . ?
C00N C00K Br1 121.1(2) . . ?
C00P C00K Br 122.4(6) . . ?
C00P C00K C00N 122.4(2) . . ?
C00P C00K Br1 116.5(2) . . ?
O003 C00L C00B 103.19(18) . . ?
O003 C00L H00A 111.1 . . ?
O003 C00L H00B 111.1 . . ?
C00B C00L H00A 111.1 . . ?
C00B C00L H00B 111.1 . . ?
H00A C00L H00B 109.1 . . ?
C00E C00M H00M 120.5 . . ?
C00E C00M C00P 119.1(2) . . ?
C00P C00M H00M 120.5 . . ?
C00J C00N H00N 120.6 . . ?
C00K C00N C00J 118.8(2) . . ?
C00K C00N H00N 120.6 . . ?
C00D C00O H00O 119.5 . . ?
C00S C00O C00D 120.9(3) . . ?
C00S C00O H00O 119.5 . . ?
C00K C00P C00M 119.0(2) . . ?
C00K C00P H00P 120.5 . . ?
C00M C00P H00P 120.5 . . ?
C00D C00Q H00Q 120.4 . . ?
C00D C00Q C00U 119.1(3) . . ?
C00U C00Q H00Q 120.4 . . ?
N008 C00R H00C 109.5 . . ?
N008 C00R H00D 109.5 . . ?
N008 C00R H00E 109.5 . . ?
H00C C00R H00D 109.5 . . ?
H00C C00R H00E 109.5 . . ?
H00D C00R H00E 109.5 . . ?
C00O C00S H00S 119.9 . . ?
C00V C00S C00O 120.1(3) . . ?
C00V C00S H00S 119.9 . . ?
N00A C00T H00F 109.5 . . ?
N00A C00T H00G 109.5 . . ?
N00A C00T H00H 109.5 . . ?
H00F C00T H00G 109.5 . . ?
H00F C00T H00H 109.5 . . ?
H00G C00T H00H 109.5 . . ?
C00Q C00U H00U 119.7 . . ?
C00V C00U C00Q 120.5(3) . . ?
C00V C00U H00U 119.7 . . ?
C00S C00V C00U 120.7(3) . . ?
C00S C00V H00V 119.7 . . ?
C00U C00V H00V 119.7 . . ?

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
Br C00K C00N C00J 176.6(3) . . . . ?
Br C00K C00P C00M -176.0(3) . . . . ?
S002 C00B C00C C00D 7.0(4) . . . . ?
S002 C00B C00C C00F -177.50(16) . . . . ?
S002 C00B C00L O003 166.61(16) . . . . ?
S002 C00E C00J C00N -179.63(18) . . . . ?
S002 C00E C00M C00P -179.9(2) . . . . ?
O003 C00F C00H O007 36.1(3) . . . . ?
O003 C00F C00H N00A -147.41(19) . . . . ?
O003 C00F C00I O004 49.0(2) . . . . ?
O003 C00F C00I N008 169.11(18) . . . . ?
O006 S002 C00B C00C 8.8(2) . . . . ?
O006 S002 C00B C00L -171.25(19) . . . . ?
O006 S002 C00E C00J 26.0(2) . . . . ?
O006 S002 C00E C00M -155.1(2) . . . . ?
O009 S002 C00B C00C -122.9(2) . . . . ?
O009 S002 C00B C00L 57.1(2) . . . . ?
O009 S002 C00E C00J 156.53(19) . . . . ?
O009 S002 C00E C00M -24.5(2) . . . . ?
C00B S002 C00E C00J -90.45(19) . . . . ?
C00B S002 C00E C00M 88.5(2) . . . . ?
C00B C00C C00D C00O 65.2(3) . . . . ?
C00B C00C C00D C00Q -118.3(3) . . . . ?
C00B C00C C00F O003 9.4(2) . . . . ?
C00B C00C C00F C00H 125.90(19) . . . . ?
C00B C00C C00F C00I -108.8(2) . . . . ?
C00C C00B C00L O003 -13.4(3) . . . . ?
C00C C00D C00O C00S 176.3(2) . . . . ?
C00C C00D C00Q C00U -175.5(2) . . . . ?
C00C C00F C00H O007 -78.3(3) . . . . ?
C00C C00F C00H N00A 98.3(2) . . . . ?
C00C C00F C00I O004 164.86(18) . . . . ?
C00C C00F C00I N008 -75.0(2) . . . . ?
C00D C00C C00F O003 -174.6(2) . . . . ?
C00D C00C C00F C00H -58.1(3) . . . . ?
C00D C00C C00F C00I 67.2(3) . . . . ?
C00D C00O C00S C00V -0.8(5) . . . . ?
C00D C00Q C00U C00V -0.6(5) . . . . ?
C00E S002 C00B C00C 124.0(2) . . . . ?
C00E S002 C00B C00L -56.0(2) . . . . ?
C00E C00J C00N C00K -0.2(4) . . . . ?
C00E C00M C00P C00K -0.7(4) . . . . ?
C00F O003 C00L C00B 19.5(3) . . . . ?
C00F C00C C00D C00O -109.8(2) . . . . ?
C00F C00C C00D C00Q 66.7(3) . . . . ?
C00G N008 C00I O004 77.8(3) . . . . ?
C00G N008 C00I C00F -43.7(3) . . . . ?
C00G N00A C00H O007 171.0(2) . . . . ?
C00G N00A C00H C00F -5.6(3) . . . . ?
C00H N00A C00G O005 -162.8(2) . . . . ?
C00H N00A C00G N008 16.6(3) . . . . ?
C00H C00F C00I O004 -69.9(2) . . . . ?
C00H C00F C00I N008 50.2(2) . . . . ?
C00I N008 C00G O005 -170.0(2) . . . . ?
C00I N008 C00G N00A 10.6(3) . . . . ?
C00I C00F C00H O007 155.2(2) . . . . ?
C00I C00F C00H N00A -28.2(3) . . . . ?
C00J C00E C00M C00P -1.0(4) . . . . ?
C00L O003 C00F C00C -18.3(2) . . . . ?
C00L O003 C00F C00H -136.6(2) . . . . ?
C00L O003 C00F C00I 102.8(2) . . . . ?
C00L C00B C00C C00D -173.0(2) . . . . ?
C00L C00B C00C C00F 2.5(2) . . . . ?
C00M C00E C00J C00N 1.4(4) . . . . ?
C00N C00K C00P C00M 1.9(4) . . . . ?
C00O C00D C00Q C00U 1.0(4) . . . . ?
C00O C00S C00V C00U 1.2(5) . . . . ?
C00P C00K C00N C00J -1.4(4) . . . . ?
C00Q C00D C00O C00S -0.3(4) . . . . ?
C00Q C00U C00V C00S -0.5(5) . . . . ?
C00R N008 C00G O005 1.7(3) . . . . ?
C00R N008 C00G N00A -177.6(2) . . . . ?
C00R N008 C00I O004 -93.9(3) . . . . ?
C00R N008 C00I C00F 144.6(2) . . . . ?
C00T N00A C00G O005 6.1(3) . . . . ?
C00T N00A C00G N008 -174.5(2) . . . . ?
C00T N00A C00H O007 2.0(4) . . . . ?
C00T N00A C00H C00F -174.6(2) . . . . ?
Br1 C00K C00N C00J 177.7(2) . . . . ?
Br1 C00K C00P C00M -177.3(2) . . . . ?

_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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.734
