# Supplementary Information (SI) for CrystEngComm.
# 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. 
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data_bb242_1
_database_code_depnum_ccdc_archive 'CCDC 2339475'
loop_
_audit_author_name
_audit_author_address
'Biswajit Bhattacharya'
;BAM Federal Institute for Materials Research and Testing
Germany
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H11 Br2 N O'
_chemical_formula_sum            'C16 H11 Br2 N O'
_chemical_formula_weight         393.08
_chemical_absolute_configuration ?
_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 0.0033 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'

_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        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   30.2798(12)
_cell_length_b                   6.8134(3)
_cell_length_c                   14.1349(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.921(2)
_cell_angle_gamma                90
_cell_volume                     2909.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    400
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28451
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6005
_reflns_number_total             6463
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.369
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.107
_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)+(0.0623P)²+17.5940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(2)
 0.06(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C13(H13), C12(H12), C3(H3), C21(H21), C18(H18), C16(H16), C24(H24),
 C29(H29), C6(H6), C15(H15), C8(H8), C32(H32), C19(H19), C5(H5), C31(H31)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C23(H23A,H23B,H23C)
;
_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 0.67629(3) -0.00797(12) 0.94794(6) 0.0309(2) Uani 1 1 d . . . . .
Br3 Br 0.67739(3) 0.50586(13) 0.54476(6) 0.0326(2) Uani 1 1 d . . . . .
Br4 Br 0.30676(3) 1.03764(14) 0.61817(6) 0.0335(2) Uani 1 1 d . . . . .
Br2 Br 0.30116(2) 0.52520(16) 0.89870(6) 0.0353(2) Uani 1 1 d . . . . .
O1 O 0.7140(2) 0.3429(9) 0.8599(4) 0.0276(13) Uani 1 1 d . . . . .
O2 O 0.7219(2) 0.8595(9) 0.6282(4) 0.0275(13) Uani 1 1 d . . . . .
N2 N 0.5177(3) 0.4274(12) 0.6219(9) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.4422(3) 1.0422(12) 0.5966(5) 0.0255(15) Uani 1 1 d . . . . .
H28 H 0.4634 1.1320 0.5754 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3942(3) 0.5817(13) 0.9144(6) 0.0281(17) Uani 1 1 d . . . . .
H13 H 0.3871 0.7093 0.9359 0.034 Uiso 1 1 calc R U . . .
N1 N 0.5105(3) -0.0927(13) 0.8755(8) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.5042(3) 0.0729(13) 0.8737(7) 0.0289(18) Uani 1 1 d . . . . .
C2 C 0.6454(3) 0.2136(12) 0.8975(5) 0.0219(16) Uani 1 1 d . . . . .
C25 C 0.5035(3) 0.7996(13) 0.6284(6) 0.0242(16) Uani 1 1 d . . . . .
C12 C 0.4378(2) 0.5268(12) 0.9105(5) 0.0252(15) Uani 1 1 d . . . . .
H12 H 0.4607 0.6153 0.9312 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6503(3) 0.7287(11) 0.5948(6) 0.0222(16) Uani 1 1 d . . . . .
C3 C 0.6001(3) 0.2193(12) 0.8990(6) 0.0219(15) Uani 1 1 d . . . . .
H3 H 0.5847 0.1117 0.9241 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6050(3) 0.7372(12) 0.5962(6) 0.0238(16) Uani 1 1 d . . . . .
H21 H 0.5874 0.6299 0.5731 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6571(3) 1.0510(14) 0.6628(6) 0.0294(18) Uani 1 1 d . . . . .
H18 H 0.6746 1.1588 0.6860 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4146(3) 0.2129(13) 0.8467(6) 0.0271(17) Uani 1 1 d . . . . .
H16 H 0.4215 0.0872 0.8227 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7395(3) 0.5085(18) 0.8311(7) 0.0363(19) Uani 1 1 d . . . . .
H7A H 0.7266 0.5593 0.7705 0.054 Uiso 1 1 calc R U . . .
H7B H 0.7701 0.4671 0.8238 0.054 Uiso 1 1 calc R U . . .
H7C H 0.7392 0.6116 0.8794 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5371(3) 0.9319(12) 0.6349(5) 0.0230(15) Uani 1 1 d . . . . .
H24 H 0.5279 1.0640 0.6427 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3982(3) 1.0969(13) 0.5945(6) 0.0292(18) Uani 1 1 d . . . . .
H29 H 0.3891 1.2229 0.5720 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6465(3) 0.5322(14) 0.8264(5) 0.0263(16) Uani 1 1 d . . . . .
H6 H 0.6619 0.6397 0.8014 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3705(3) 0.2669(14) 0.8520(6) 0.0306(19) Uani 1 1 d . . . . .
H15 H 0.3473 0.1793 0.8320 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5288(3) 0.4134(12) 0.8641(5) 0.0225(16) Uani 1 1 d . . . . .
H8 H 0.5192 0.5460 0.8584 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4245(3) 0.7293(14) 0.6607(6) 0.0297(18) Uani 1 1 d . . . . .
H32 H 0.4334 0.6029 0.6832 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3675(3) 0.9656(14) 0.6257(6) 0.0276(18) Uani 1 1 d . . . . .
C27 C 0.4562(3) 0.8558(13) 0.6297(6) 0.0252(17) Uani 1 1 d . . . . .
C11 C 0.4486(3) 0.3407(12) 0.8761(6) 0.0224(15) Uani 1 1 d . . . . .
C19 C 0.6115(3) 1.0608(12) 0.6621(6) 0.0253(16) Uani 1 1 d . . . . .
H19 H 0.5982 1.1778 0.6831 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6010(2) 0.5411(12) 0.8294(5) 0.0227(15) Uani 1 1 d . . . . .
H5 H 0.5860 0.6569 0.8079 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3610(3) 0.4527(13) 0.8875(6) 0.0280(18) Uani 1 1 d . . . . .
C1 C 0.6701(3) 0.3660(12) 0.8598(6) 0.0221(15) Uani 1 1 d . . . . .
C26 C 0.5121(3) 0.5923(14) 0.6243(7) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.5763(3) 0.3856(11) 0.8630(6) 0.0212(15) Uani 1 1 d . . . . .
C17 C 0.6776(3) 0.8841(12) 0.6297(6) 0.0231(16) Uani 1 1 d . . . . .
C9 C 0.4960(3) 0.2825(12) 0.8719(6) 0.0239(16) Uani 1 1 d . . . . .
C20 C 0.5848(3) 0.9060(12) 0.6320(6) 0.0238(16) Uani 1 1 d . . . . .
C23 C 0.7491(3) 1.0274(18) 0.6532(7) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.7441 1.1296 0.6049 0.058 Uiso 1 1 calc R U . . .
H23B H 0.7803 0.9886 0.6570 0.058 Uiso 1 1 calc R U . . .
H23C H 0.7415 1.0782 0.7149 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3803(3) 0.7812(15) 0.6600(7) 0.0321(19) Uani 1 1 d . . . . .
H31 H 0.3592 0.6928 0.6824 0.038 Uiso 1 1 calc R U . . .


_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 C2 1.890(8) . ?
Br3 C22 1.886(8) . ?
Br4 C30 1.898(8) . ?
Br2 C14 1.894(8) . ?
O1 C7 1.442(12) . ?
O1 C1 1.339(10) . ?
O2 C17 1.352(11) . ?
O2 C23 1.440(12) . ?
N2 C26 1.137(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(12) . ?
C28 C27 1.408(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(11) . ?
C13 C14 1.370(13) . ?
N1 C10 1.145(13) . ?
C10 C9 1.449(12) . ?
C2 C3 1.372(12) . ?
C2 C1 1.405(12) . ?
C25 C24 1.358(12) . ?
C25 C27 1.483(12) . ?
C25 C26 1.438(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.404(12) . ?
C22 C21 1.374(12) . ?
C22 C17 1.411(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.413(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(11) . ?
C18 C17 1.391(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(13) . ?
C16 C11 1.390(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C20 1.459(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(10) . ?
C6 C1 1.404(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(13) . ?
C8 H8 0.9500 . ?
C8 C4 1.453(11) . ?
C8 C9 1.343(11) . ?
C32 H32 0.9500 . ?
C32 C27 1.384(13) . ?
C32 C31 1.383(14) . ?
C30 C31 1.392(13) . ?
C11 C9 1.496(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.399(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31 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
C1 O1 C7 117.4(7) . . ?
C17 O2 C23 116.7(7) . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.1(8) . . ?
C27 C28 H28 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(8) . . ?
N1 C10 C9 179.6(13) . . ?
C3 C2 Br1 119.1(6) . . ?
C3 C2 C1 122.9(8) . . ?
C1 C2 Br1 118.1(6) . . ?
C24 C25 C27 123.1(8) . . ?
C24 C25 C26 121.1(8) . . ?
C26 C25 C27 115.7(8) . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.3(8) . . ?
C11 C12 H12 119.8 . . ?
C21 C22 Br3 119.9(6) . . ?
C21 C22 C17 121.6(8) . . ?
C17 C22 Br3 118.5(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(8) . . ?
C4 C3 H3 120.0 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(8) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.8(8) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C24 H24 114.5 . . ?
C25 C24 C20 131.1(8) . . ?
C20 C24 H24 114.5 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(8) . . ?
C30 C29 H29 120.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.7(8) . . ?
C1 C6 H6 119.7 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.7(8) . . ?
C14 C15 H15 120.6 . . ?
C4 C8 H8 114.7 . . ?
C9 C8 H8 114.7 . . ?
C9 C8 C4 130.6(8) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C27 122.0(9) . . ?
C29 C30 Br4 118.9(7) . . ?
C29 C30 C31 121.1(8) . . ?
C31 C30 Br4 120.0(7) . . ?
C28 C27 C25 119.8(8) . . ?
C32 C27 C28 117.9(8) . . ?
C32 C27 C25 122.3(8) . . ?
C12 C11 C9 120.0(7) . . ?
C16 C11 C12 119.0(8) . . ?
C16 C11 C9 121.0(8) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(8) . . ?
C20 C19 H19 119.0 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.3(8) . . ?
C4 C5 H5 118.8 . . ?
C13 C14 Br2 119.8(7) . . ?
C13 C14 C15 121.0(8) . . ?
C15 C14 Br2 119.2(7) . . ?
O1 C1 C2 117.8(7) . . ?
O1 C1 C6 125.3(8) . . ?
C6 C1 C2 116.9(7) . . ?
N2 C26 C25 177.8(12) . . ?
C3 C4 C8 125.5(7) . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C8 117.3(7) . . ?
O2 C17 C22 117.3(7) . . ?
O2 C17 C18 124.8(8) . . ?
C18 C17 C22 117.9(8) . . ?
C10 C9 C11 115.1(7) . . ?
C8 C9 C10 122.0(8) . . ?
C8 C9 C11 122.9(7) . . ?
C21 C20 C24 124.3(8) . . ?
C19 C20 C21 118.2(8) . . ?
C19 C20 C24 117.4(7) . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C30 118.7(9) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?

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 C2 C3 C4 178.9(6) . . . . ?
Br1 C2 C1 O1 1.5(10) . . . . ?
Br1 C2 C1 C6 -177.5(6) . . . . ?
Br3 C22 C21 C20 -178.7(6) . . . . ?
Br3 C22 C17 O2 -2.4(10) . . . . ?
Br3 C22 C17 C18 177.4(6) . . . . ?
Br4 C30 C31 C32 177.1(7) . . . . ?
C28 C29 C30 Br4 -177.6(6) . . . . ?
C28 C29 C30 C31 0.7(13) . . . . ?
C13 C12 C11 C16 -0.4(12) . . . . ?
C13 C12 C11 C9 179.9(7) . . . . ?
C2 C3 C4 C8 -177.2(8) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C25 C24 C20 C21 17.9(14) . . . . ?
C25 C24 C20 C19 -165.3(9) . . . . ?
C12 C13 C14 Br2 177.1(6) . . . . ?
C12 C13 C14 C15 -2.6(13) . . . . ?
C12 C11 C9 C10 155.7(8) . . . . ?
C12 C11 C9 C8 -26.2(12) . . . . ?
C22 C21 C20 C24 178.7(7) . . . . ?
C22 C21 C20 C19 1.9(12) . . . . ?
C3 C2 C1 O1 -178.4(7) . . . . ?
C3 C2 C1 C6 2.6(12) . . . . ?
C21 C22 C17 O2 177.9(7) . . . . ?
C21 C22 C17 C18 -2.3(12) . . . . ?
C18 C19 C20 C21 -3.4(12) . . . . ?
C18 C19 C20 C24 179.6(7) . . . . ?
C16 C15 C14 Br2 -178.1(7) . . . . ?
C16 C15 C14 C13 1.6(13) . . . . ?
C16 C11 C9 C10 -24.0(11) . . . . ?
C16 C11 C9 C8 154.1(8) . . . . ?
C7 O1 C1 C2 -173.2(7) . . . . ?
C7 O1 C1 C6 5.8(12) . . . . ?
C24 C25 C27 C28 27.9(12) . . . . ?
C24 C25 C27 C32 -153.4(9) . . . . ?
C29 C28 C27 C25 178.2(8) . . . . ?
C29 C28 C27 C32 -0.4(12) . . . . ?
C29 C30 C31 C32 -1.2(13) . . . . ?
C6 C5 C4 C3 3.1(11) . . . . ?
C6 C5 C4 C8 179.1(7) . . . . ?
C15 C16 C11 C12 -0.6(12) . . . . ?
C15 C16 C11 C9 179.1(8) . . . . ?
C27 C28 C29 C30 0.1(13) . . . . ?
C27 C25 C24 C20 -177.8(8) . . . . ?
C27 C32 C31 C30 0.9(14) . . . . ?
C11 C16 C15 C14 0.1(13) . . . . ?
C19 C18 C17 O2 -179.4(7) . . . . ?
C19 C18 C17 C22 0.8(12) . . . . ?
C5 C6 C1 O1 179.9(7) . . . . ?
C5 C6 C1 C2 -1.1(11) . . . . ?
C14 C13 C12 C11 2.0(12) . . . . ?
C1 C2 C3 C4 -1.2(12) . . . . ?
C1 C6 C5 C4 -1.7(12) . . . . ?
C26 C25 C24 C20 5.2(14) . . . . ?
C26 C25 C27 C28 -154.9(8) . . . . ?
C26 C25 C27 C32 23.7(12) . . . . ?
C4 C8 C9 C10 -4.9(14) . . . . ?
C4 C8 C9 C11 177.1(8) . . . . ?
C17 C22 C21 C20 1.0(12) . . . . ?
C17 C18 C19 C20 2.1(12) . . . . ?
C9 C8 C4 C3 -20.9(14) . . . . ?
C9 C8 C4 C5 163.5(8) . . . . ?
C23 O2 C17 C22 172.8(7) . . . . ?
C23 O2 C17 C18 -7.0(12) . . . . ?
C31 C32 C27 C28 -0.1(13) . . . . ?
C31 C32 C27 C25 -178.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(2)
2 0.06(2)

