# 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_nps-ms1-lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2495193'
loop_
_audit_author_name
_audit_author_address
'Muskan .'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Br N O2 S'
_chemical_formula_sum            'C25 H24 Br N O2 S'
_chemical_formula_weight         482.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Se'
_chemical_oxdiff_usercomment     18-04-2024
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.0627(6)
_cell_length_b                   14.3169(7)
_cell_length_c                   12.8459(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.479(4)
_cell_angle_gamma                90
_cell_volume                     2216.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    168(20)
_cell_measurement_theta_max      29.5500
_cell_measurement_theta_min      3.3070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.945
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      168(20)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  60.00   0.50    4.00    --   -5.22  38.00 -30.00  156
  2  ω    -74.00 -17.00   0.50    4.00    --   -5.22 -38.00 150.00  114
  3  ω    -15.00  76.00   0.50    4.00    --    5.38  77.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0436610000
_diffrn_orient_matrix_UB_12      -0.0003769000
_diffrn_orient_matrix_UB_13      -0.0352442000
_diffrn_orient_matrix_UB_21      0.0014180000
_diffrn_orient_matrix_UB_22      -0.0494758000
_diffrn_orient_matrix_UB_23      0.0020735000
_diffrn_orient_matrix_UB_31      -0.0395461000
_diffrn_orient_matrix_UB_32      -0.0020962000
_diffrn_orient_matrix_UB_33      -0.0424706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3869
_reflns_number_total             5625
_reflns_odcompleteness_completeness 99.75
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+1.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Br(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br1(0.75) Br2(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C00P(H00K,H00O), C00T(H00U,H00V)
3.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R)
3.c Idealised Me refined as rotating group:
 C00O(H00A,H00D,H00E), C00S(H00P,H00S,H00T)
;
_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
S002 S 0.72930(6) 0.66885(6) 0.52523(5) 0.0270(2) Uani 1 1 d . . . . .
O003 O 0.72906(18) 0.57694(18) 0.57040(17) 0.0369(6) Uani 1 1 d . . . . .
O004 O 0.70990(19) 0.74754(19) 0.59143(17) 0.0377(6) Uani 1 1 d . . . . .
N005 N 0.5177(2) 0.6385(2) 0.2883(2) 0.0370(7) Uani 1 1 d . . . . .
C006 C 0.5739(2) 0.7604(2) 0.3905(2) 0.0235(6) Uani 1 1 d . . . . .
C007 C 0.6322(2) 0.6764(2) 0.4223(2) 0.0245(6) Uani 1 1 d . . . . .
C008 C 0.6309(3) 0.5048(2) 0.3581(2) 0.0295(7) Uani 1 1 d . . . . .
C009 C 0.5961(2) 0.6037(2) 0.3592(2) 0.0280(6) Uani 1 1 d . . . . .
C00A C 0.8597(2) 0.6857(2) 0.4709(2) 0.0284(7) Uani 1 1 d . . . . .
C00B C 0.5744(2) 0.8532(2) 0.4225(2) 0.0297(7) Uani 1 1 d . . . . .
H00B H 0.621917 0.873331 0.479017 0.036 Uiso 1 1 calc R U . . .
C00C C 0.7365(3) 0.4805(3) 0.3282(3) 0.0359(8) Uani 1 1 d . . . . .
H00C H 0.786606 0.528065 0.308918 0.043 Uiso 1 1 calc R U . . .
C00D C 0.6987(3) 0.3176(2) 0.3566(3) 0.0348(7) Uani 1 1 d . . . . .
C00E C 0.5031(2) 0.7331(2) 0.3061(2) 0.0303(7) Uani 1 1 d . . . . .
C00F C 0.4347(3) 0.8873(3) 0.2865(3) 0.0378(8) Uani 1 1 d . . . . .
H00F H 0.388114 0.931987 0.251748 0.045 Uiso 1 1 calc R U . . .
C00G C 0.5047(3) 0.9154(2) 0.3708(3) 0.0342(7) Uani 1 1 d . . . . .
H00G H 0.503888 0.978759 0.392638 0.041 Uiso 1 1 calc R U . . .
C00H C 0.5933(3) 0.3422(2) 0.3866(3) 0.0377(8) Uani 1 1 d . . . . .
H00H H 0.543772 0.294702 0.407185 0.045 Uiso 1 1 calc R U . . .
C00I C 0.7693(3) 0.3887(2) 0.3263(3) 0.0369(8) Uani 1 1 d . . . . .
H00I H 0.841154 0.373443 0.303987 0.044 Uiso 1 1 calc R U . . .
C00J C 0.5589(3) 0.4350(2) 0.3872(3) 0.0350(7) Uani 1 1 d . . . . .
H00J H 0.486387 0.450454 0.407463 0.042 Uiso 1 1 calc R U . . .
C00K C 1.0683(3) 0.7172(3) 0.3939(3) 0.0424(9) Uani 1 1 d . . . . .
C00L C 0.4328(3) 0.7962(3) 0.2536(3) 0.0391(8) Uani 1 1 d . . . . .
H00L H 0.385014 0.776777 0.196936 0.047 Uiso 1 1 calc R U . . .
C00M C 0.9415(3) 0.6208(3) 0.4857(3) 0.0487(10) Uani 1 1 d . . . . .
H00M H 0.927009 0.564575 0.521968 0.058 Uiso 1 1 calc R U . . .
C00N C 0.8808(3) 0.7676(3) 0.4179(3) 0.0482(10) Uani 1 1 d . . . . .
H00N H 0.824408 0.813406 0.407676 0.058 Uiso 1 1 calc R U . . .
C00O C 0.6572(4) 0.1441(3) 0.3807(3) 0.0499(10) Uani 1 1 d . . . . .
H00A H 0.591882 0.149180 0.333035 0.075 Uiso 1 1 calc R U . . .
H00D H 0.634924 0.152761 0.452569 0.075 Uiso 1 1 calc R U . . .
H00E H 0.690756 0.082184 0.373663 0.075 Uiso 1 1 calc R U . . .
C00P C 0.7403(3) 0.2179(3) 0.3546(3) 0.0430(9) Uani 1 1 d . . . . .
H00K H 0.766749 0.204808 0.284233 0.052 Uiso 1 1 calc R U . . .
H00O H 0.804893 0.212571 0.404442 0.052 Uiso 1 1 calc R U . . .
C00Q C 1.0462(3) 0.6367(3) 0.4476(4) 0.0555(11) Uani 1 1 d . . . . .
H00Q H 1.103026 0.591453 0.458838 0.067 Uiso 1 1 calc R U . . .
C00R C 0.9853(3) 0.7816(3) 0.3800(3) 0.0561(11) Uani 1 1 d . . . . .
H00R H 0.999788 0.837682 0.343395 0.067 Uiso 1 1 calc R U . . .
C00S C 1.1833(4) 0.7338(4) 0.3534(3) 0.0644(13) Uani 1 1 d . . . . .
H00P H 1.206789 0.797930 0.369571 0.097 Uiso 1 1 calc R U . . .
H00S H 1.181295 0.724460 0.277744 0.097 Uiso 1 1 calc R U . . .
H00T H 1.236012 0.689836 0.386718 0.097 Uiso 1 1 calc R U . . .
C00T C 0.4739(4) 0.5875(3) 0.1918(5) 0.0800(18) Uani 1 1 d . . . . .
H00U H 0.478928 0.628655 0.130237 0.096 Uiso 1 1 calc R U . . .
H00V H 0.519519 0.531305 0.180452 0.096 Uiso 1 1 calc R U . . .
C2 C 0.3613(4) 0.5609(4) 0.2036(4) 0.0676(13) Uani 1 1 d . . . . .
Br1 Br 0.31161(6) 0.49604(4) 0.07449(6) 0.0533(2) Uani 0.75 1 d . . P . .
Br2 Br 0.36659(12) 0.51634(10) 0.03200(10) 0.0309(3) Uani 0.25 1 d . . P . .
H2A H 0.386(3) 0.507(2) 0.273(3) 0.037 Uiso 1 1 d . U . . .
H2B H 0.310(4) 0.628(4) 0.216(4) 0.084(16) 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
S002 O003 1.438(3) . ?
S002 O004 1.437(2) . ?
S002 C007 1.731(3) . ?
S002 C00A 1.765(3) . ?
N005 C009 1.378(4) . ?
N005 C00E 1.385(5) . ?
N005 C00T 1.514(6) . ?
C006 C007 1.443(4) . ?
C006 C00B 1.392(5) . ?
C006 C00E 1.407(4) . ?
C007 C009 1.378(4) . ?
C008 C009 1.477(4) . ?
C008 C00C 1.391(5) . ?
C008 C00J 1.385(5) . ?
C00A C00M 1.363(5) . ?
C00A C00N 1.384(5) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.376(5) . ?
C00C H00C 0.9500 . ?
C00C C00I 1.374(5) . ?
C00D C00H 1.390(5) . ?
C00D C00I 1.394(5) . ?
C00D C00P 1.512(5) . ?
C00E C00L 1.394(5) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.402(5) . ?
C00F C00L 1.371(5) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00J 1.393(5) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00Q 1.374(6) . ?
C00K C00R 1.367(6) . ?
C00K C00S 1.522(5) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.393(5) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.386(5) . ?
C00O H00A 0.9800 . ?
C00O H00D 0.9800 . ?
C00O H00E 0.9800 . ?
C00O C00P 1.504(5) . ?
C00P H00K 0.9900 . ?
C00P H00O 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00P 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00T H00U 0.9900 . ?
C00T H00V 0.9900 . ?
C00T C2 1.424(7) . ?
C2 Br1 1.971(5) . ?
C2 Br2 2.298(5) . ?
C2 H2A 1.21(4) . ?
C2 H2B 1.16(5) . ?
Br1 Br2 0.9239(14) . ?

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
O003 S002 C007 110.62(14) . . ?
O003 S002 C00A 107.60(15) . . ?
O004 S002 O003 118.38(15) . . ?
O004 S002 C007 106.30(14) . . ?
O004 S002 C00A 107.30(15) . . ?
C007 S002 C00A 105.95(13) . . ?
C009 N005 C00E 109.5(3) . . ?
C009 N005 C00T 124.9(3) . . ?
C00E N005 C00T 124.3(3) . . ?
C00B C006 C007 135.8(3) . . ?
C00B C006 C00E 119.2(3) . . ?
C00E C006 C007 105.0(3) . . ?
C006 C007 S002 125.0(2) . . ?
C009 C007 S002 126.0(2) . . ?
C009 C007 C006 108.9(2) . . ?
C00C C008 C009 120.4(3) . . ?
C00J C008 C009 120.5(3) . . ?
C00J C008 C00C 119.1(3) . . ?
N005 C009 C007 107.8(3) . . ?
N005 C009 C008 121.8(3) . . ?
C007 C009 C008 130.3(3) . . ?
C00M C00A S002 120.2(3) . . ?
C00M C00A C00N 119.9(3) . . ?
C00N C00A S002 119.7(3) . . ?
C006 C00B H00B 120.6 . . ?
C00G C00B C006 118.7(3) . . ?
C00G C00B H00B 120.6 . . ?
C008 C00C H00C 119.6 . . ?
C00I C00C C008 120.8(3) . . ?
C00I C00C H00C 119.6 . . ?
C00H C00D C00I 118.0(3) . . ?
C00H C00D C00P 123.5(3) . . ?
C00I C00D C00P 118.5(3) . . ?
N005 C00E C006 108.7(3) . . ?
N005 C00E C00L 129.3(3) . . ?
C00L C00E C006 122.0(3) . . ?
C00G C00F H00F 119.6 . . ?
C00L C00F H00F 119.6 . . ?
C00L C00F C00G 120.8(3) . . ?
C00B C00G C00F 121.5(3) . . ?
C00B C00G H00G 119.2 . . ?
C00F C00G H00G 119.2 . . ?
C00D C00H H00H 119.4 . . ?
C00D C00H C00J 121.3(3) . . ?
C00J C00H H00H 119.4 . . ?
C00C C00I C00D 121.0(3) . . ?
C00C C00I H00I 119.5 . . ?
C00D C00I H00I 119.5 . . ?
C008 C00J C00H 119.8(3) . . ?
C008 C00J H00J 120.1 . . ?
C00H C00J H00J 120.1 . . ?
C00Q C00K C00S 120.2(4) . . ?
C00R C00K C00Q 118.3(3) . . ?
C00R C00K C00S 121.5(4) . . ?
C00E C00L H00L 121.1 . . ?
C00F C00L C00E 117.8(3) . . ?
C00F C00L H00L 121.1 . . ?
C00A C00M H00M 120.0 . . ?
C00A C00M C00Q 120.1(4) . . ?
C00Q C00M H00M 120.0 . . ?
C00A C00N H00N 120.5 . . ?
C00A C00N C00R 119.0(4) . . ?
C00R C00N H00N 120.5 . . ?
H00A C00O H00D 109.5 . . ?
H00A C00O H00E 109.5 . . ?
H00D C00O H00E 109.5 . . ?
C00P C00O H00A 109.5 . . ?
C00P C00O H00D 109.5 . . ?
C00P C00O H00E 109.5 . . ?
C00D C00P H00K 108.3 . . ?
C00D C00P H00O 108.3 . . ?
C00O C00P C00D 115.8(3) . . ?
C00O C00P H00K 108.3 . . ?
C00O C00P H00O 108.3 . . ?
H00K C00P H00O 107.4 . . ?
C00K C00Q C00M 120.8(4) . . ?
C00K C00Q H00Q 119.6 . . ?
C00M C00Q H00Q 119.6 . . ?
C00K C00R C00N 121.9(4) . . ?
C00K C00R H00R 119.1 . . ?
C00N C00R H00R 119.1 . . ?
C00K C00S H00P 109.5 . . ?
C00K C00S H00S 109.5 . . ?
C00K C00S H00T 109.5 . . ?
H00P C00S H00S 109.5 . . ?
H00P C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
N005 C00T H00U 109.6 . . ?
N005 C00T H00V 109.6 . . ?
H00U C00T H00V 108.2 . . ?
C2 C00T N005 110.1(5) . . ?
C2 C00T H00U 109.6 . . ?
C2 C00T H00V 109.6 . . ?
C00T C2 Br1 107.1(4) . . ?
C00T C2 Br2 84.7(3) . . ?
C00T C2 H2A 92.6(19) . . ?
C00T C2 H2B 108(3) . . ?
Br1 C2 Br2 23.43(7) . . ?
Br1 C2 H2A 111.9(18) . . ?
Br1 C2 H2B 111(3) . . ?
Br2 C2 H2A 120.8(18) . . ?
Br2 C2 H2B 113(3) . . ?
H2A C2 H2B 123(3) . . ?
Br2 Br1 C2 98.56(18) . . ?
Br1 Br2 C2 58.01(15) . . ?

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
S002 C007 C009 N005 179.0(2) . . . . ?
S002 C007 C009 C008 -2.6(5) . . . . ?
S002 C00A C00M C00Q -176.5(3) . . . . ?
S002 C00A C00N C00R 177.0(3) . . . . ?
O003 S002 C007 C006 150.2(2) . . . . ?
O003 S002 C007 C009 -28.3(3) . . . . ?
O003 S002 C00A C00M -6.3(3) . . . . ?
O003 S002 C00A C00N 177.2(3) . . . . ?
O004 S002 C007 C006 20.5(3) . . . . ?
O004 S002 C007 C009 -158.0(3) . . . . ?
O004 S002 C00A C00M 122.1(3) . . . . ?
O004 S002 C00A C00N -54.4(3) . . . . ?
N005 C00E C00L C00F -179.6(3) . . . . ?
N005 C00T C2 Br1 179.7(3) . . . . ?
N005 C00T C2 Br2 172.8(3) . . . . ?
C006 C007 C009 N005 0.3(3) . . . . ?
C006 C007 C009 C008 178.6(3) . . . . ?
C006 C00B C00G C00F -0.7(5) . . . . ?
C006 C00E C00L C00F 0.4(5) . . . . ?
C007 S002 C00A C00M -124.6(3) . . . . ?
C007 S002 C00A C00N 58.8(3) . . . . ?
C007 C006 C00B C00G 179.7(3) . . . . ?
C007 C006 C00E N005 0.2(3) . . . . ?
C007 C006 C00E C00L -179.8(3) . . . . ?
C008 C00C C00I C00D -1.6(6) . . . . ?
C009 N005 C00E C006 0.0(4) . . . . ?
C009 N005 C00E C00L 180.0(3) . . . . ?
C009 N005 C00T C2 110.3(5) . . . . ?
C009 C008 C00C C00I -179.6(3) . . . . ?
C009 C008 C00J C00H -179.4(3) . . . . ?
C00A S002 C007 C006 -93.5(3) . . . . ?
C00A S002 C007 C009 88.0(3) . . . . ?
C00A C00M C00Q C00K -0.7(7) . . . . ?
C00A C00N C00R C00K -0.3(7) . . . . ?
C00B C006 C007 S002 1.7(5) . . . . ?
C00B C006 C007 C009 -179.6(3) . . . . ?
C00B C006 C00E N005 179.6(3) . . . . ?
C00B C006 C00E C00L -0.4(5) . . . . ?
C00C C008 C009 N005 110.2(4) . . . . ?
C00C C008 C009 C007 -68.0(5) . . . . ?
C00C C008 C00J C00H 0.3(5) . . . . ?
C00D C00H C00J C008 -0.5(6) . . . . ?
C00E N005 C009 C007 -0.2(4) . . . . ?
C00E N005 C009 C008 -178.7(3) . . . . ?
C00E N005 C00T C2 -84.4(5) . . . . ?
C00E C006 C007 S002 -179.0(2) . . . . ?
C00E C006 C007 C009 -0.3(3) . . . . ?
C00E C006 C00B C00G 0.5(4) . . . . ?
C00G C00F C00L C00E -0.6(5) . . . . ?
C00H C00D C00I C00C 1.4(5) . . . . ?
C00H C00D C00P C00O 3.9(6) . . . . ?
C00I C00D C00H C00J -0.4(5) . . . . ?
C00I C00D C00P C00O -175.7(3) . . . . ?
C00J C008 C009 N005 -70.1(4) . . . . ?
C00J C008 C009 C007 111.7(4) . . . . ?
C00J C008 C00C C00I 0.7(5) . . . . ?
C00L C00F C00G C00B 0.7(5) . . . . ?
C00M C00A C00N C00R 0.4(6) . . . . ?
C00N C00A C00M C00Q 0.1(6) . . . . ?
C00P C00D C00H C00J 180.0(4) . . . . ?
C00P C00D C00I C00C -178.9(3) . . . . ?
C00Q C00K C00R C00N -0.4(6) . . . . ?
C00R C00K C00Q C00M 0.8(6) . . . . ?
C00S C00K C00Q C00M 179.6(4) . . . . ?
C00S C00K C00R C00N -179.1(4) . . . . ?
C00T N005 C009 C007 167.0(4) . . . . ?
C00T N005 C009 C008 -11.5(5) . . . . ?
C00T N005 C00E C006 -167.3(4) . . . . ?
C00T N005 C00E C00L 12.7(6) . . . . ?

_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 5.832
_oxdiff_exptl_absorpt_empirical_full_min 0.658
