# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_334
_database_code_depnum_ccdc_archive 'CCDC 2010595'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Zhao'
;Department of Chemistry, East China Normal University
China
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 Br N2 O4 S'
_chemical_formula_sum            'C25 H19 Br N2 O4 S'
_chemical_formula_weight         523.39
_chemical_absolute_configuration ad
_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 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.73540(10)
_cell_length_b                   18.2897(2)
_cell_length_c                   19.0257(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2343.75(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0150
_cell_measurement_theta_min      4.6420
_shelx_estimated_absorpt_T_max   0.373
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017) 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    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.648
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -58.00   1.00    1.00    --    0.00 -38.00  90.00   30
  2  ω    -15.00  29.00   1.00    1.00    --    0.00  38.00  60.00   44
  3  ω    -55.00  18.00   1.00    1.00    --    0.00 -38.00  90.00   73
  4  ω     64.00  89.00   1.00    1.00    --    0.00  77.00-150.00   25
  5  ω    -57.00  19.00   1.00    1.00    --    0.00 -38.00   0.00   76
  6  ω    -80.00  18.00   1.00    1.00    --    0.00 -38.00-120.00   98
  7  ω      6.00  52.00   1.00    2.00    --   95.80 -45.00-120.00   46
  8  ω     78.00 185.00   1.00    2.00    --   95.80  30.00  60.00  107
  9  ω      7.00  33.00   1.00    2.00    --   95.80 -45.00  90.00   26
 10  ω     76.00 102.00   1.00    2.00    --   95.80 -82.00-150.00   26
 11  ω     96.00 124.00   1.00    2.00    --   95.80 -82.00 150.00   28
 12  ω      7.00 120.00   1.00    2.00    --   95.80 -61.00  60.00  113
 13  ω     77.00 173.00   1.00    2.00    --   95.80  15.00  30.00   96
 14  ω     18.00 128.00   1.00    2.00    --   95.80 -82.00 -60.00  110
 15  ω      7.00 114.00   1.00    2.00    --   95.80 -61.00 -60.00  107
 16  ω     16.00 119.00   1.00    2.00    --   95.80 -15.00  90.00  103
 17  ω     46.00 105.00   1.00    2.00    --   95.80 -61.00 150.00   59
 18  ω     42.00 128.00   1.00    2.00    --   95.80 -82.00  60.00   86
 19  ω    100.00 128.00   1.00    2.00    --   95.80 -82.00  90.00   28
 20  ω     61.00  86.00   1.00    2.00    --   95.80 -45.00  90.00   25
 21  ω     73.00  98.00   1.00    2.00    --   95.80 -82.00  30.00   25
 22  ω     96.00 122.00   1.00    2.00    --   95.80 -82.00 120.00   26
 23  ω     77.00 102.00   1.00    2.00    --   95.80 -82.00 133.99   25
 24  ω     15.00  41.00   1.00    2.00    --   95.80 -82.00 133.99   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0663078000
_diffrn_orient_matrix_UB_12      -0.0799646000
_diffrn_orient_matrix_UB_13      -0.0095926000
_diffrn_orient_matrix_UB_21      0.0023208000
_diffrn_orient_matrix_UB_22      0.0106646000
_diffrn_orient_matrix_UB_23      -0.0803072000
_diffrn_orient_matrix_UB_31      0.2189920000
_diffrn_orient_matrix_UB_32      0.0241309000
_diffrn_orient_matrix_UB_33      0.0037330000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4040
_reflns_number_total             4171
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.036
_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)+(0.0640P)²+2.4123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.0023(2) 0.48513(5) 0.39413(4) 0.1070(5) Uani 1 1 d . . . . .
S1 S 0.4010(2) 0.14004(6) 0.85218(8) 0.0498(4) Uani 1 1 d . . . . .
O1 O 0.2832(8) 0.1191(2) 0.9113(3) 0.0732(13) Uani 1 1 d . . . . .
O2 O 0.4420(8) 0.0837(2) 0.8018(3) 0.0792(15) Uani 1 1 d . . . . .
O3 O -0.0556(6) 0.4502(2) 0.7883(2) 0.0597(11) Uani 1 1 d . . . . .
O4 O 0.1348(6) 0.53906(18) 0.7462(2) 0.0540(10) Uani 1 1 d . . . . .
N1 N 0.3063(6) 0.20958(19) 0.8101(2) 0.0391(9) Uani 1 1 d . . . . .
N2 N 0.4164(5) 0.43859(19) 0.7196(2) 0.0348(8) Uani 1 1 d . . . . .
H2 H 0.477975 0.475797 0.702595 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6084(7) 0.2558(3) 0.8575(3) 0.0389(10) Uani 1 1 d . . . . .
C2 C 0.7503(9) 0.3051(3) 0.8806(3) 0.0553(14) Uani 1 1 d . . . . .
H2A H 0.745898 0.353816 0.866581 0.066 Uiso 1 1 calc R . . . .
C3 C 0.8992(10) 0.2803(5) 0.9251(4) 0.0709(18) Uani 1 1 d . . . . .
H3 H 0.994749 0.313121 0.940944 0.085 Uiso 1 1 calc R . . . .
C4 C 0.9091(11) 0.2085(5) 0.9463(4) 0.073(2) Uani 1 1 d . . . . .
H4 H 1.011444 0.193137 0.975565 0.087 Uiso 1 1 calc R . . . .
C5 C 0.7645(10) 0.1586(4) 0.9237(4) 0.0653(17) Uani 1 1 d . . . . .
H5 H 0.768193 0.109760 0.937399 0.078 Uiso 1 1 calc R . . . .
C6 C 0.6185(8) 0.1845(3) 0.8809(3) 0.0472(12) Uani 1 1 d . . . . .
C7 C 0.4258(7) 0.2663(2) 0.8125(2) 0.0336(9) Uani 1 1 d . . . . .
C8 C 0.3809(7) 0.3299(2) 0.7730(2) 0.0331(9) Uani 1 1 d . . . . .
C9 C 0.1914(7) 0.3391(2) 0.7300(2) 0.0304(9) Uani 1 1 d . . . . .
H9 H 0.076223 0.333598 0.761050 0.036 Uiso 1 1 calc R . . . .
C10 C 0.2079(7) 0.4218(2) 0.7056(2) 0.0316(9) Uani 1 1 d . . . . .
C11 C 0.4995(7) 0.3892(2) 0.7618(2) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.624971 0.394562 0.781567 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1727(8) 0.2862(2) 0.6693(2) 0.0372(10) Uani 1 1 d . . . . .
C13 C 0.3367(9) 0.2545(3) 0.6381(3) 0.0500(13) Uani 1 1 d . . . . .
H13 H 0.462655 0.263650 0.656008 0.060 Uiso 1 1 calc R . . . .
C14 C 0.3147(13) 0.2086(3) 0.5796(3) 0.0667(18) Uani 1 1 d . . . . .
H14 H 0.426096 0.187621 0.558890 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1315(16) 0.1946(4) 0.5531(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.117489 0.164337 0.514137 0.093 Uiso 1 1 calc R . . . .
C16 C -0.0311(13) 0.2249(4) 0.5835(4) 0.073(2) Uani 1 1 d . . . . .
H16 H -0.156171 0.215135 0.565048 0.088 Uiso 1 1 calc R . . . .
C17 C -0.0138(9) 0.2705(3) 0.6419(3) 0.0509(13) Uani 1 1 d . . . . .
H17 H -0.126824 0.290309 0.662495 0.061 Uiso 1 1 calc R . . . .
C18 C 0.1554(7) 0.4375(2) 0.6290(2) 0.0341(10) Uani 1 1 d . . . . .
C19 C 0.2997(9) 0.4324(3) 0.5776(3) 0.0497(13) Uani 1 1 d . . . . .
H19 H 0.428209 0.419120 0.590092 0.060 Uiso 1 1 calc R . . . .
C20 C 0.2559(11) 0.4469(3) 0.5075(3) 0.0625(17) Uani 1 1 d . . . . .
H20 H 0.353966 0.444014 0.473148 0.075 Uiso 1 1 calc R . . . .
C21 C 0.0647(11) 0.4655(3) 0.4901(3) 0.0588(16) Uani 1 1 d . . . . .
C22 C -0.0788(10) 0.4717(3) 0.5387(3) 0.0559(14) Uani 1 1 d . . . . .
H22 H -0.206555 0.485415 0.525779 0.067 Uiso 1 1 calc R . . . .
C23 C -0.0337(8) 0.4571(3) 0.6093(3) 0.0482(12) Uani 1 1 d . . . . .
H23 H -0.132750 0.460724 0.643177 0.058 Uiso 1 1 calc R . . . .
C24 C 0.0782(7) 0.4705(2) 0.7525(2) 0.0344(10) Uani 1 1 d . . . . .
C25 C 0.0304(12) 0.5941(3) 0.7869(4) 0.074(2) Uani 1 1 d . . . . .
H25A H -0.098385 0.602310 0.766803 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.104711 0.638858 0.786438 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.015741 0.577445 0.834521 0.111 Uiso 1 1 calc GR . . . .


_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 C21 1.908(6) . ?
S1 O1 1.429(5) . ?
S1 O2 1.434(5) . ?
S1 N1 1.632(4) . ?
S1 C6 1.762(6) . ?
O3 C24 1.189(6) . ?
O4 C24 1.316(6) . ?
O4 C25 1.452(7) . ?
N1 C7 1.313(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.462(6) . ?
N2 C11 1.333(6) . ?
C1 C2 1.385(8) . ?
C1 C6 1.380(7) . ?
C1 C7 1.511(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.388(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(8) . ?
C7 C8 1.419(6) . ?
C8 C9 1.525(6) . ?
C8 C11 1.363(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.587(6) . ?
C9 C12 1.513(6) . ?
C10 C18 1.529(6) . ?
C10 C24 1.533(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(8) . ?
C12 C17 1.390(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.401(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(7) . ?
C18 C23 1.375(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(10) . ?
C21 C22 1.343(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(8) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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 116.1(3) . . ?
O1 S1 N1 112.2(3) . . ?
O1 S1 C6 109.9(3) . . ?
O2 S1 N1 107.9(3) . . ?
O2 S1 C6 112.2(3) . . ?
N1 S1 C6 96.7(2) . . ?
C24 O4 C25 118.1(5) . . ?
C7 N1 S1 111.0(3) . . ?
C10 N2 H2 124.1 . . ?
C11 N2 H2 124.1 . . ?
C11 N2 C10 111.8(4) . . ?
C2 C1 C7 131.2(4) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C7 110.0(4) . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C3 118.6(6) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 H5 121.4 . . ?
C1 C6 S1 107.2(4) . . ?
C5 C6 S1 128.7(5) . . ?
C5 C6 C1 123.9(6) . . ?
N1 C7 C1 114.8(4) . . ?
N1 C7 C8 119.9(4) . . ?
C8 C7 C1 125.3(4) . . ?
C7 C8 C9 123.5(4) . . ?
C11 C8 C7 127.6(4) . . ?
C11 C8 C9 108.6(4) . . ?
C8 C9 H9 109.2 . . ?
C8 C9 C10 101.7(3) . . ?
C10 C9 H9 109.2 . . ?
C12 C9 C8 114.2(4) . . ?
C12 C9 H9 109.2 . . ?
C12 C9 C10 113.1(4) . . ?
N2 C10 C9 102.3(3) . . ?
N2 C10 C18 110.9(4) . . ?
N2 C10 C24 108.7(3) . . ?
C18 C10 C9 116.2(3) . . ?
C18 C10 C24 108.3(3) . . ?
C24 C10 C9 110.1(4) . . ?
N2 C11 C8 112.8(4) . . ?
N2 C11 H11 123.6 . . ?
C8 C11 H11 123.6 . . ?
C13 C12 C9 122.0(4) . . ?
C13 C12 C17 118.3(5) . . ?
C17 C12 C9 119.6(5) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(7) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.9(6) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C10 120.0(4) . . ?
C23 C18 C10 121.5(4) . . ?
C23 C18 C19 118.5(5) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 Br1 118.9(5) . . ?
C22 C21 Br1 119.0(5) . . ?
C22 C21 C20 122.0(5) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 120.7(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O3 C24 O4 124.6(4) . . ?
O3 C24 C10 125.8(4) . . ?
O4 C24 C10 109.6(4) . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_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 2.305
_oxdiff_exptl_absorpt_empirical_full_min 0.538
