# Supplementary Information (SI) for ChemComm.
# 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_sjl-1
_database_code_depnum_ccdc_archive 'CCDC 2383179'
loop_
_audit_author_name
_audit_author_address
SJL
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Br2 N2 O4'
_chemical_formula_sum            'C24 H16 Br2 N2 O4'
_chemical_formula_weight         556.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.02870(10)
_cell_length_b                   20.8713(2)
_cell_length_c                   8.81380(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.2430(10)
_cell_angle_gamma                90
_cell_volume                     2342.19(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8930
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      74.0850
_cell_measurement_theta_min      3.4630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (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_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12255
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.302
_diffrn_reflns_theta_min         4.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  31.00   0.50    0.50    --    0.00 -82.00-180.00  122
  2  ω    -33.00  -2.00   0.50    0.50    --    0.00 -82.00   0.00   62
  3  ω    -33.00  23.00   0.50    0.50    --    0.00 -82.00  60.00  112
  4  ω    -14.00  11.00   0.50    0.50    --    0.00 -82.00-150.00   50
  5  ω     84.00 185.00   0.50    0.50    --   95.80  45.00 150.00  202
  6  ω      6.00 119.00   0.50    0.50    --   95.80 -61.00-120.00  226
  7  ω     79.00 110.00   0.50    0.50    --   95.80  30.00  90.00   62
  8  ω     76.00 152.00   0.50    0.50    --   95.80  45.00-180.00  152
  9  ω     90.00 116.00   0.50    0.50    --   95.80 -61.00  30.00   52
 10  ω    142.00 183.00   0.50    0.50    --   95.80  30.00  90.00   82
 11  ω     52.00 115.00   0.50    0.50    --   95.80 -45.00   0.00  126
 12  ω     79.00 162.00   0.50    0.50    --   95.80  30.00 120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319502000
_diffrn_orient_matrix_UB_12      0.0318152000
_diffrn_orient_matrix_UB_13      0.1407901000
_diffrn_orient_matrix_UB_21      -0.1081933000
_diffrn_orient_matrix_UB_22      -0.0327630000
_diffrn_orient_matrix_UB_23      -0.0428351000
_diffrn_orient_matrix_UB_31      0.0436513000
_diffrn_orient_matrix_UB_32      -0.0580033000
_diffrn_orient_matrix_UB_33      0.1016389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4300
_reflns_number_total             4631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00143(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.021
_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)+(0.0508P)²+1.6403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0987
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C19(H19),
 C20(H20), C22(H22), C23(H23)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.13584(2) 0.33630(2) -0.27779(4) 0.06099(13) Uani 1 1 d . . . . .
Br2 Br 0.96684(3) 0.65755(2) 0.80633(5) 0.07854(15) Uani 1 1 d . . . . .
O1 O 0.53446(14) 0.24014(8) 0.3176(2) 0.0529(4) Uani 1 1 d . . . . .
O2 O 0.43053(12) 0.43229(8) 0.60392(18) 0.0437(4) Uani 1 1 d . . . . .
O3 O 0.46803(12) 0.49004(8) 0.82693(19) 0.0445(4) Uani 1 1 d . . . . .
O4 O 0.65169(12) 0.42835(7) 1.01628(16) 0.0379(3) Uani 1 1 d . . . . .
H4 H 0.622155 0.463451 1.025830 0.057 Uiso 1 1 calc R U . . .
N1 N 0.48841(14) 0.39031(9) 0.5224(2) 0.0415(4) Uani 1 1 d . . . . .
N2 N 0.58778(12) 0.42180(8) 0.74600(18) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.42661(16) 0.30376(10) 0.1253(2) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.40984(17) 0.36254(11) 0.0487(3) 0.0407(5) Uani 1 1 d . . . . .
H2 H 0.458248 0.396558 0.079270 0.049 Uiso 1 1 calc R U . . .
C3 C 0.32334(17) 0.37193(11) -0.0715(3) 0.0424(5) Uani 1 1 d . . . . .
H3 H 0.312264 0.411909 -0.123937 0.051 Uiso 1 1 calc R U . . .
C4 C 0.25416(17) 0.32226(12) -0.1130(3) 0.0432(5) Uani 1 1 d . . . . .
C5 C 0.2678(2) 0.26365(13) -0.0395(3) 0.0564(7) Uani 1 1 d . . . . .
H5 H 0.218564 0.230057 -0.070105 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3547(2) 0.25469(12) 0.0797(3) 0.0495(6) Uani 1 1 d . . . . .
H6 H 0.365269 0.214453 0.131078 0.059 Uiso 1 1 calc R U . . .
C7 C 0.52030(16) 0.29163(10) 0.2524(2) 0.0348(4) Uani 1 1 d . . . . .
C8 C 0.59957(18) 0.34563(10) 0.2903(2) 0.0366(4) Uani 1 1 d . . . . .
H8A H 0.633210 0.351947 0.200744 0.044 Uiso 1 1 calc R U . . .
H8B H 0.561611 0.385602 0.303975 0.044 Uiso 1 1 calc R U . . .
C9 C 0.68389(17) 0.33502(9) 0.4330(2) 0.0336(4) Uani 1 1 d . . . . .
C10 C 0.77924(18) 0.30866(11) 0.4178(3) 0.0407(5) Uani 1 1 d . . . . .
H10 H 0.788242 0.295849 0.318044 0.049 Uiso 1 1 calc R U . . .
C11 C 0.86118(18) 0.30067(11) 0.5445(3) 0.0426(5) Uani 1 1 d . . . . .
H11 H 0.925320 0.282298 0.530868 0.051 Uiso 1 1 calc R U . . .
C12 C 0.85052(17) 0.31927(10) 0.6915(3) 0.0374(4) Uani 1 1 d . . . . .
H12 H 0.907335 0.314000 0.778049 0.045 Uiso 1 1 calc R U . . .
C13 C 0.75655(16) 0.34558(9) 0.7115(2) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.67368(16) 0.35352(9) 0.5823(2) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.58072(15) 0.38658(9) 0.6118(2) 0.0313(4) Uani 1 1 d . . . . .
C16 C 0.74087(16) 0.36346(10) 0.8706(2) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.810365 0.366695 0.942216 0.039 Uiso 1 1 calc R U . . .
H16B H 0.701132 0.328883 0.909309 0.039 Uiso 1 1 calc R U . . .
C17 C 0.68207(15) 0.42682(10) 0.8734(2) 0.0307(4) Uani 1 1 d . . . . .
C18 C 0.74767(15) 0.48501(9) 0.8515(2) 0.0312(4) Uani 1 1 d . . . . .
C19 C 0.83178(17) 0.50064(11) 0.9718(3) 0.0391(5) Uani 1 1 d . . . . .
H19 H 0.845178 0.475662 1.064015 0.047 Uiso 1 1 calc R U . . .
C20 C 0.89607(17) 0.55225(11) 0.9584(3) 0.0442(5) Uani 1 1 d . . . . .
H20 H 0.953102 0.562865 1.041062 0.053 Uiso 1 1 calc R U . . .
C21 C 0.87666(19) 0.58788(11) 0.8247(3) 0.0476(6) Uani 1 1 d . . . . .
C22 C 0.7928(2) 0.57405(13) 0.7049(3) 0.0577(7) Uani 1 1 d . . . . .
H22 H 0.778926 0.599760 0.613879 0.069 Uiso 1 1 calc R U . . .
C23 C 0.72942(19) 0.52248(12) 0.7188(3) 0.0468(6) Uani 1 1 d . . . . .
H23 H 0.672182 0.512451 0.635933 0.056 Uiso 1 1 calc R U . . .
C24 C 0.49422(16) 0.45223(10) 0.7380(2) 0.0355(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
Br1 C4 1.903(2) . ?
Br2 C21 1.898(2) . ?
O1 C7 1.214(3) . ?
O2 N1 1.443(2) . ?
O2 C24 1.358(3) . ?
O3 C24 1.211(3) . ?
O4 H4 0.8400 . ?
O4 C17 1.398(2) . ?
N1 C15 1.293(3) . ?
N2 C15 1.379(3) . ?
N2 C17 1.482(2) . ?
N2 C24 1.363(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.389(3) . ?
C1 C7 1.493(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(3) . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.500(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.405(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 C14 1.403(3) . ?
C13 C16 1.506(3) . ?
C14 C15 1.464(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(3) . ?
C17 C18 1.521(3) . ?
C18 C19 1.393(3) . ?
C18 C23 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(4) . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 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
C24 O2 N1 109.41(15) . . ?
C17 O4 H4 109.5 . . ?
C15 N1 O2 104.47(16) . . ?
C15 N2 C17 125.55(16) . . ?
C24 N2 C15 107.93(16) . . ?
C24 N2 C17 126.49(17) . . ?
C2 C1 C7 122.09(19) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 C7 119.08(19) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 Br1 117.86(18) . . ?
C3 C4 C5 122.3(2) . . ?
C5 C4 Br1 119.88(18) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
O1 C7 C1 121.5(2) . . ?
O1 C7 C8 121.67(19) . . ?
C1 C7 C8 116.72(18) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.74(17) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 119.23(19) . . ?
C10 C9 C14 117.56(19) . . ?
C14 C9 C8 123.13(19) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.44(19) . . ?
C12 C13 C16 120.95(18) . . ?
C14 C13 C16 119.57(18) . . ?
C9 C14 C15 122.82(18) . . ?
C13 C14 C9 121.23(19) . . ?
C13 C14 C15 115.77(18) . . ?
N1 C15 N2 112.02(18) . . ?
N1 C15 C14 128.16(18) . . ?
N2 C15 C14 119.74(17) . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
C13 C16 C17 113.34(16) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
O4 C17 N2 109.67(16) . . ?
O4 C17 C16 105.81(15) . . ?
O4 C17 C18 111.74(16) . . ?
N2 C17 C16 105.31(15) . . ?
N2 C17 C18 110.97(15) . . ?
C18 C17 C16 113.02(16) . . ?
C19 C18 C17 117.57(18) . . ?
C23 C18 C17 123.91(18) . . ?
C23 C18 C19 118.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 Br2 118.97(18) . . ?
C20 C21 C22 121.1(2) . . ?
C22 C21 Br2 119.93(19) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
O2 C24 N2 106.07(17) . . ?
O3 C24 O2 123.99(19) . . ?
O3 C24 N2 129.94(19) . . ?

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 C5 C6 179.8(2) . . . . ?
Br2 C21 C22 C23 178.6(2) . . . . ?
O1 C7 C8 C9 -11.4(3) . . . . ?
O2 N1 C15 N2 0.9(2) . . . . ?
O2 N1 C15 C14 -175.81(19) . . . . ?
O4 C17 C18 C19 49.4(2) . . . . ?
O4 C17 C18 C23 -131.4(2) . . . . ?
N1 O2 C24 O3 176.8(2) . . . . ?
N1 O2 C24 N2 -2.8(2) . . . . ?
N2 C17 C18 C19 172.18(17) . . . . ?
N2 C17 C18 C23 -8.7(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C7 C8 C9 171.60(18) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C7 O1 -179.5(2) . . . . ?
C2 C1 C7 C8 -2.5(3) . . . . ?
C2 C3 C4 Br1 179.82(18) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C7 O1 -0.7(3) . . . . ?
C6 C1 C7 C8 176.3(2) . . . . ?
C7 C1 C2 C3 178.4(2) . . . . ?
C7 C1 C6 C5 -178.8(2) . . . . ?
C7 C8 C9 C10 94.4(2) . . . . ?
C7 C8 C9 C14 -89.0(2) . . . . ?
C8 C9 C10 C11 176.9(2) . . . . ?
C8 C9 C14 C13 -176.78(18) . . . . ?
C8 C9 C14 C15 -1.8(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C14 C15 N1 18.0(3) . . . . ?
C9 C14 C15 N2 -158.50(19) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C10 C9 C14 C15 174.85(19) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C11 C12 C13 C16 177.21(19) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C12 C13 C14 C15 -174.99(18) . . . . ?
C12 C13 C16 C17 139.48(19) . . . . ?
C13 C14 C15 N1 -166.8(2) . . . . ?
C13 C14 C15 N2 16.7(3) . . . . ?
C13 C16 C17 O4 165.78(16) . . . . ?
C13 C16 C17 N2 49.7(2) . . . . ?
C13 C16 C17 C18 -71.6(2) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C14 C13 C16 C17 -42.8(2) . . . . ?
C15 N2 C17 O4 -142.63(18) . . . . ?
C15 N2 C17 C16 -29.2(2) . . . . ?
C15 N2 C17 C18 93.4(2) . . . . ?
C15 N2 C24 O2 3.3(2) . . . . ?
C15 N2 C24 O3 -176.3(2) . . . . ?
C16 C13 C14 C9 -177.44(18) . . . . ?
C16 C13 C14 C15 7.2(3) . . . . ?
C16 C17 C18 C19 -69.8(2) . . . . ?
C16 C17 C18 C23 109.3(2) . . . . ?
C17 N2 C15 N1 179.02(18) . . . . ?
C17 N2 C15 C14 -4.0(3) . . . . ?
C17 N2 C24 O2 -178.44(17) . . . . ?
C17 N2 C24 O3 2.1(4) . . . . ?
C17 C18 C19 C20 178.7(2) . . . . ?
C17 C18 C23 C22 -178.9(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C20 C21 Br2 -178.89(18) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C21 C22 C23 C18 0.9(4) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
C24 O2 N1 C15 1.2(2) . . . . ?
C24 N2 C15 N1 -2.7(2) . . . . ?
C24 N2 C15 C14 174.34(18) . . . . ?
C24 N2 C17 O4 39.4(3) . . . . ?
C24 N2 C17 C16 152.79(19) . . . . ?
C24 N2 C17 C18 -84.6(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 144.4 44.8 ?
2 0.000 0.500 0.500 144.4 44.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.721
