# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_tx11374_auto
_database_code_depnum_ccdc_archive 'CCDC 2233765'
loop_
_audit_author_name
_audit_author_address
'Tian yuan'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H18 Br2 O4), C H2 Cl2'
_chemical_formula_sum            'C45 H38 Br4 Cl2 O8'
_chemical_formula_weight         1097.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
Cl Cl 0.3639 0.7018 '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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   12.52272(12)
_cell_length_b                   7.55112(7)
_cell_length_c                   23.7108(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6582(9)
_cell_angle_gamma                90
_cell_volume                     2195.85(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12095
_cell_measurement_temperature    169.95(10)
_cell_measurement_theta_max      76.7800
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.987
_diffrn_reflns_theta_min         3.720
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 115.00   0.50    0.05    --   47.70  77.00 120.00  180
  2  ω    104.00 175.00   0.50    0.05    --  107.36  57.00 120.00  142
  3  ω     90.00 173.00   0.50    0.05    --  107.36  80.00  65.00  166
  4  ω     95.00 178.00   0.50    0.05    --  107.36  37.00  30.00  166
  5  ω    103.00 178.00   0.50    0.05    --  107.36  37.00   0.00  150
  6  ω    107.00 152.00   0.50    0.05    --  107.36  19.00-150.00   90
  7  ω     99.00 175.00   0.50    0.05    --  107.36  37.00-150.00  152
  8  ω     95.00 176.00   0.50    0.05    --  107.36  19.00-180.00  162
  9  ω    -18.00  30.00   0.50    0.05    --   47.70 -19.00-180.00   96
 10  ω    -24.00  72.00   0.50    0.05    --   47.70 -80.00 -57.00  192
 11  ω    -12.00  28.00   0.50    0.05    --   47.70 -19.00   0.00   80
 12  ω     84.00 110.00   0.50    0.05    --  107.36-125.00  60.00   52
 13  ω     81.00 111.00   0.50    0.05    --  107.36-125.00 -60.00   60
 14  ω     36.00  71.00   0.50    0.05    --  107.36-125.00 -60.00   70
 15  ω     65.00 130.00   0.50    0.05    --  107.36 -80.00 -57.00  130
 16  ω     42.00  68.00   0.50    0.05    --  107.36 -57.00-150.00   52
 17  ω     39.00  69.00   0.50    0.05    --  107.36 -57.00 120.00   60
 18  ω    -72.00  25.00   0.50    0.05    --  -47.70  80.00  65.00  194
 19  ω    -62.00 -37.00   0.50    0.05    -- -104.50  57.00  90.00   50
 20  ω   -123.00 -49.00   0.50    0.05    -- -104.50  80.00  65.00  148
 21  ω   -100.00 -59.00   0.50    0.05    -- -104.50  77.00   0.00   82
 22  ω    -58.00 -32.00   0.50    0.05    -- -104.50  57.00  30.00   52
 23  ω    -62.00 -35.00   0.50    0.05    -- -104.50  57.00  60.00   54
 24  ω    -62.00 -32.00   0.50    0.05    -- -104.50  57.00   0.00   60
 25  ω    -61.00 -33.00   0.50    0.05    -- -104.50  57.00 -60.00   56
 26  ω    -59.00 -33.00   0.50    0.05    -- -104.50  57.00-120.00   52
 27  ω    -59.00 -33.00   0.50    0.05    -- -104.50  57.00-150.00   52
 28  ω    -98.00 -49.00   0.50    0.05    -- -104.50  77.00 -90.00   98
 29  ω   -105.00 -63.00   0.50    0.05    -- -104.50 125.00  60.00   84
 30  ω    -57.00 -32.00   0.50    0.05    -- -104.50 125.00  60.00   50
 31  ω   -168.00 -90.00   0.50    0.05    -- -104.50 -57.00 -90.00  156
 32  ω   -173.00-140.00   0.50    0.05    -- -104.50 -80.00 -57.00   66
 33  ω   -111.00 -75.00   0.50    0.05    --  -47.70-125.00  30.00   72
 34  ω   -174.00-149.00   0.50    0.05    -- -104.50 -19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058065000
_diffrn_orient_matrix_UB_12      -0.1750147000
_diffrn_orient_matrix_UB_13      -0.0338043000
_diffrn_orient_matrix_UB_21      -0.1231132000
_diffrn_orient_matrix_UB_22      -0.0123052000
_diffrn_orient_matrix_UB_23      -0.0007660000
_diffrn_orient_matrix_UB_31      -0.0244550000
_diffrn_orient_matrix_UB_32      0.1040125000
_diffrn_orient_matrix_UB_33      -0.0570797000
_diffrn_oxdiff_digest_frames     
;
01fb807f654097548dc1048c7750be8a7b00110f6f1
;
_diffrn_oxdiff_digest_hkl        
;
014a523737aeb17a0a1b4cc4e80d894362512a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                4406
_reflns_number_total             4439
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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         0.470
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       0.00198(9)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.047
_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)+(0.0357P)²+1.6069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0621
_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. Restrained distances
 Cl1-C23 = Cl2-C23
 1.77 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C23 \\sim Cl2: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(Cl1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5) Cl1(0.5) Cl2(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C14(H14), C15(H15), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
;
_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 0.97334(2) 0.62550(6) 0.75825(2) 0.04798(13) Uani 1 1 d . . . . .
Br2 Br 0.07143(3) 0.13761(6) 0.71266(2) 0.04743(13) Uani 1 1 d . . . . .
O1 O 0.44157(15) 0.7263(3) 0.62670(8) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.3205(2) 1.0218(3) 0.51652(12) 0.0429(6) Uani 1 1 d . . . . .
O3 O 0.16700(17) 0.4499(4) 0.46477(10) 0.0391(6) Uani 1 1 d . . . . .
O4 O 0.4205(2) 0.3798(4) 0.43421(12) 0.0425(6) Uani 1 1 d . . . . .
C1 C 0.8358(2) 0.6746(4) 0.71091(12) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.7425(2) 0.6192(5) 0.72858(11) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.747490 0.553152 0.763117 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6419(2) 0.6613(4) 0.69530(11) 0.0258(6) Uani 1 1 d . . . . .
H3 H 0.577365 0.624371 0.707202 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6341(2) 0.7578(4) 0.64425(11) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.7294(2) 0.8062(4) 0.62614(12) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.724909 0.867500 0.590760 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8306(2) 0.7650(4) 0.65964(13) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.895561 0.798397 0.647509 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5268(2) 0.8106(4) 0.61162(12) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.4989(3) 0.9338(4) 0.56958(14) 0.0322(7) Uani 1 1 d . . . . .
H8 H 0.547560 1.005858 0.553684 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3819(3) 0.9349(4) 0.55361(14) 0.0321(7) Uani 1 1 d . . . . .
C10 C 0.3408(2) 0.8024(4) 0.59323(13) 0.0272(6) Uani 1 1 d . . . . .
C11 C 0.2828(3) 0.8970(5) 0.63487(17) 0.0404(9) Uani 1 1 d . . . . .
H11A H 0.265699 0.811985 0.662977 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.215208 0.950000 0.613527 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.330207 0.990209 0.655010 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.2717(2) 0.6540(4) 0.55923(12) 0.0248(5) Uani 1 1 d . . . . .
H12 H 0.209156 0.712890 0.533010 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2230(2) 0.5296(4) 0.59748(12) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.2890(2) 0.4329(4) 0.64116(15) 0.0307(6) Uani 1 1 d . . . . .
H14 H 0.366001 0.442948 0.646630 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2437(3) 0.3222(4) 0.67681(14) 0.0322(6) Uani 1 1 d . . . . .
H15 H 0.289121 0.260292 0.707450 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1320(2) 0.3032(4) 0.66714(13) 0.0300(6) Uani 1 1 d . . . . .
C17 C 0.0641(3) 0.3970(5) 0.62412(14) 0.0343(7) Uani 1 1 d . . . . .
H17 H -0.012805 0.383698 0.618108 0.041 Uiso 1 1 calc R . . . .
C18 C 0.1105(2) 0.5107(4) 0.58993(13) 0.0299(6) Uani 1 1 d . . . . .
H18 H 0.064446 0.577245 0.560738 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3364(2) 0.5551(4) 0.52078(13) 0.0278(6) Uani 1 1 d . . . . .
H19A H 0.381411 0.641271 0.504420 0.033 Uiso 1 1 calc R . . . .
H19B H 0.386376 0.470264 0.544670 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2651(2) 0.4563(4) 0.47239(12) 0.0246(5) Uani 1 1 d . . . . .
C21 C 0.3233(3) 0.3641(4) 0.42910(13) 0.0259(6) Uani 1 1 d . . . . .
C22 C 0.2536(3) 0.2629(4) 0.38193(14) 0.0332(7) Uani 1 1 d . . . . .
H22A H 0.299825 0.198029 0.360226 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.206433 0.344884 0.356135 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.208494 0.178869 0.398296 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.0312(6) 0.1010(9) 0.5055(3) 0.0420(18) Uani 0.5 1 d D U P A -1
H23A H -0.014442 0.208420 0.496569 0.050 Uiso 0.5 1 calc R . P A -1
H23B H 0.106183 0.138941 0.523101 0.050 Uiso 0.5 1 calc R . P A -1
Cl1 Cl -0.0212(17) -0.032(3) 0.5548(7) 0.054(3) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.0326(18) -0.016(3) 0.4420(7) 0.051(2) Uani 0.5 1 d D U 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
Br1 C1 1.893(3) . ?
Br2 C16 1.906(3) . ?
O1 C7 1.351(3) . ?
O1 C10 1.466(3) . ?
O2 C9 1.233(4) . ?
O3 C20 1.206(4) . ?
O4 C21 1.204(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.384(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.396(4) . ?
C4 C7 1.463(4) . ?
C5 C6 1.389(4) . ?
C7 C8 1.357(4) . ?
C8 C9 1.438(4) . ?
C9 C10 1.531(5) . ?
C10 C11 1.517(4) . ?
C10 C12 1.540(4) . ?
C12 C13 1.517(4) . ?
C12 C19 1.531(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.379(4) . ?
C16 C17 1.383(5) . ?
C17 C18 1.386(5) . ?
C19 C20 1.502(4) . ?
C20 C21 1.540(4) . ?
C21 C22 1.484(4) . ?
C23 Cl1 1.767(11) . ?
C23 Cl2 1.749(11) . ?

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
C7 O1 C10 108.2(2) . . ?
C2 C1 Br1 119.0(2) . . ?
C2 C1 C6 121.5(3) . . ?
C6 C1 Br1 119.5(2) . . ?
C3 C2 C1 119.1(3) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 C7 119.7(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C7 121.1(3) . . ?
C6 C5 C4 120.3(3) . . ?
C1 C6 C5 119.2(3) . . ?
O1 C7 C4 114.9(2) . . ?
O1 C7 C8 114.7(3) . . ?
C8 C7 C4 130.4(3) . . ?
C7 C8 C9 107.2(3) . . ?
O2 C9 C8 130.2(3) . . ?
O2 C9 C10 123.2(3) . . ?
C8 C9 C10 106.6(3) . . ?
O1 C10 C9 103.3(2) . . ?
O1 C10 C11 107.8(2) . . ?
O1 C10 C12 109.2(2) . . ?
C9 C10 C12 112.2(2) . . ?
C11 C10 C9 110.8(3) . . ?
C11 C10 C12 113.0(3) . . ?
C13 C12 C10 112.9(2) . . ?
C13 C12 C19 112.2(2) . . ?
C19 C12 C10 110.9(2) . . ?
C14 C13 C12 121.3(3) . . ?
C18 C13 C12 120.3(3) . . ?
C18 C13 C14 118.4(3) . . ?
C15 C14 C13 120.9(3) . . ?
C16 C15 C14 119.1(3) . . ?
C15 C16 Br2 118.7(2) . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 Br2 119.9(2) . . ?
C16 C17 C18 118.7(3) . . ?
C17 C18 C13 121.4(3) . . ?
C20 C19 C12 113.1(2) . . ?
O3 C20 C19 124.4(3) . . ?
O3 C20 C21 119.2(3) . . ?
C19 C20 C21 116.4(2) . . ?
O4 C21 C20 119.6(3) . . ?
O4 C21 C22 123.7(3) . . ?
C22 C21 C20 116.7(3) . . ?
Cl2 C23 Cl1 110.6(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 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.782
