# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2414288'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews '
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Br4'
_chemical_formula_sum            'C24 H12 Br4'
_chemical_formula_weight         619.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

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

_cell_length_a                   7.9052(3)
_cell_length_b                   12.3181(4)
_cell_length_c                   22.0431(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.0060(10)
_cell_angle_gamma                90
_cell_volume                     2146.49(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      25.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.918
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    7.507
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III C14 Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            43873
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7343
_reflns_number_gt                6463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.940

_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.
;

_computing_data_collection       
"Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)"
_computing_cell_refinement       'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_data_reduction        'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_structure_solution    'XT, VERSION 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7343
_refine_ls_number_parameters     505
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8921(8) 0.7121(5) 0.6640(3) 0.0482(16) Uani 1 1 d . . . . .
C2 C 0.8957(9) 0.5896(6) 0.6635(3) 0.0508(16) Uani 1 1 d . . . . .
C3 C 0.7897(8) 0.5382(5) 0.6197(3) 0.0521(15) Uani 1 1 d . . . . .
C4 C 0.6844(8) 0.6114(5) 0.5820(3) 0.0502(15) Uani 1 1 d . . . . .
C5 C 0.7834(8) 0.7050(5) 0.5586(3) 0.0467(13) Uani 1 1 d . . . . .
C6 C 0.8937(8) 0.7555(6) 0.6012(3) 0.0469(15) Uani 1 1 d . . . . .
C7 C 1.0023(8) 0.8362(5) 0.5821(3) 0.0525(15) Uani 1 1 d . . . . .
H7 H 1.074025 0.869182 0.610076 0.063 Uiso 1 1 calc R U . . .
C8 C 1.0064(8) 0.8697(5) 0.5206(3) 0.0514(14) Uani 1 1 d . . . . .
C9 C 0.9002(9) 0.8178(7) 0.4779(3) 0.0530(17) Uani 1 1 d . . . . .
C10 C 0.7882(9) 0.7350(6) 0.4986(3) 0.0543(16) Uani 1 1 d . . . . .
H10 H 0.717081 0.700715 0.470990 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1153(10) 0.9525(6) 0.5002(4) 0.0702(19) Uani 1 1 d . . . . .
H11 H 1.187280 0.986709 0.527570 0.084 Uiso 1 1 calc R U . . .
C12 C 1.1162(12) 0.9831(7) 0.4404(4) 0.079(2) Uani 1 1 d . . . . .
H12 H 1.186649 1.039078 0.427585 0.095 Uiso 1 1 calc R U . . .
C13 C 1.0117(12) 0.9304(8) 0.3986(4) 0.081(2) Uani 1 1 d . . . . .
H13 H 1.013893 0.951167 0.358028 0.097 Uiso 1 1 calc R U . . .
C14 C 0.9067(10) 0.8491(8) 0.4167(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.838809 0.814064 0.388329 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9986(8) 0.5283(6) 0.6988(3) 0.0589(17) Uani 1 1 d . . . . .
H15 H 1.064979 0.562157 0.727993 0.071 Uiso 1 1 calc R U . . .
C16 C 1.0077(9) 0.4128(6) 0.6922(3) 0.0589(17) Uani 1 1 d . . . . .
C17 C 0.9069(10) 0.3628(6) 0.6475(4) 0.0627(19) Uani 1 1 d . . . . .
C18 C 0.7966(10) 0.4279(6) 0.6118(3) 0.0607(18) Uani 1 1 d . . . . .
H18 H 0.728383 0.395277 0.582656 0.073 Uiso 1 1 calc R U . . .
C19 C 1.1158(10) 0.3488(7) 0.7275(4) 0.081(3) Uani 1 1 d . . . . .
H19 H 1.184486 0.381461 0.756439 0.097 Uiso 1 1 calc R U . . .
C20 C 1.1217(14) 0.2393(9) 0.7199(6) 0.101(3) Uani 1 1 d . . . . .
H20 H 1.191128 0.197533 0.744715 0.122 Uiso 1 1 calc R U . . .
C21 C 1.0258(14) 0.1899(8) 0.6759(6) 0.096(3) Uani 1 1 d . . . . .
H21 H 1.033751 0.115158 0.670785 0.115 Uiso 1 1 calc R U . . .
C22 C 0.9184(12) 0.2480(7) 0.6391(5) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.854618 0.213336 0.609360 0.094 Uiso 1 1 calc R U . . .
C23 C 0.8782(8) 0.7730(6) 0.7133(3) 0.0519(19) Uani 1 1 d . . . . .
C24 C 0.5169(8) 0.6011(6) 0.5737(3) 0.0601(17) Uani 1 1 d . . . . .
C25 C 0.3927(8) 0.2889(5) 0.3361(3) 0.0475(16) Uani 1 1 d . . . . .
C26 C 0.3939(8) 0.2442(6) 0.3988(3) 0.0485(15) Uani 1 1 d . . . . .
C27 C 0.2835(8) 0.2951(5) 0.4416(3) 0.0463(13) Uani 1 1 d . . . . .
C28 C 0.1842(8) 0.3884(5) 0.4182(3) 0.0505(15) Uani 1 1 d . . . . .
C29 C 0.2900(8) 0.4622(6) 0.3804(3) 0.0528(15) Uani 1 1 d . . . . .
C30 C 0.3958(9) 0.4102(6) 0.3364(3) 0.0513(16) Uani 1 1 d . . . . .
C31 C 0.4993(8) 0.4716(6) 0.3011(4) 0.0608(18) Uani 1 1 d . . . . .
H31 H 0.566133 0.437818 0.271973 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5078(8) 0.5871(6) 0.3078(3) 0.0593(17) Uani 1 1 d . . . . .
C33 C 0.4055(10) 0.6375(6) 0.3526(4) 0.0624(19) Uani 1 1 d . . . . .
C34 C 0.2966(9) 0.5726(6) 0.3884(3) 0.0591(17) Uani 1 1 d . . . . .
H34 H 0.228774 0.605087 0.417705 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6165(10) 0.6515(7) 0.2723(4) 0.082(3) Uani 1 1 d . . . . .
H35 H 0.684933 0.618693 0.243297 0.098 Uiso 1 1 calc R U . . .
C36 C 0.6228(14) 0.7611(8) 0.2797(6) 0.096(3) Uani 1 1 d . . . . .
H36 H 0.691997 0.803038 0.254924 0.116 Uiso 1 1 calc R U . . .
C37 C 0.5261(15) 0.8100(8) 0.3242(6) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.533520 0.884790 0.329323 0.117 Uiso 1 1 calc R U . . .
C38 C 0.4194(13) 0.7521(7) 0.3612(5) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.357153 0.786858 0.391229 0.097 Uiso 1 1 calc R U . . .
C39 C 0.5030(8) 0.1637(5) 0.4182(3) 0.0529(15) Uani 1 1 d . . . . .
H39 H 0.575344 0.130739 0.390514 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5063(8) 0.1307(6) 0.4795(3) 0.0529(15) Uani 1 1 d . . . . .
C41 C 0.4010(9) 0.1823(6) 0.5219(3) 0.0536(17) Uani 1 1 d . . . . .
C42 C 0.2874(8) 0.2654(6) 0.5017(3) 0.0546(16) Uani 1 1 d . . . . .
H42 H 0.215875 0.299308 0.529286 0.066 Uiso 1 1 calc R U . . .
C43 C 0.6158(10) 0.0471(6) 0.4999(4) 0.0693(19) Uani 1 1 d . . . . .
H43 H 0.687797 0.012574 0.472681 0.083 Uiso 1 1 calc R U . . .
C44 C 0.6155(12) 0.0174(8) 0.5595(4) 0.082(2) Uani 1 1 d . . . . .
H44 H 0.685764 -0.038536 0.572420 0.098 Uiso 1 1 calc R U . . .
C45 C 0.5117(12) 0.0696(8) 0.6011(4) 0.082(2) Uani 1 1 d . . . . .
H45 H 0.513949 0.048637 0.641588 0.098 Uiso 1 1 calc R U . . .
C46 C 0.4071(10) 0.1509(8) 0.5833(4) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.339301 0.185857 0.611682 0.083 Uiso 1 1 calc R U . . .
C47 C 0.3783(9) 0.2284(6) 0.2869(3) 0.0533(19) Uani 1 1 d . . . . .
C48 C 0.0174(8) 0.3986(6) 0.4263(3) 0.0598(17) Uani 1 1 d . . . . .
Br1 Br 0.87330(10) 0.72091(8) 0.79320(4) 0.0739(3) Uani 1 1 d . . . . .
Br2 Br 0.84621(12) 0.92470(7) 0.71122(4) 0.0752(3) Uani 1 1 d . . . . .
Br3 Br 0.38917(12) 0.48568(9) 0.60711(5) 0.0909(4) Uani 1 1 d . . . . .
Br4 Br 0.38164(10) 0.70688(11) 0.53623(4) 0.0848(3) Uani 1 1 d . . . . .
Br5 Br 0.34632(12) 0.07527(7) 0.28881(4) 0.0751(3) Uani 1 1 d . . . . .
Br6 Br 0.37334(10) 0.27910(8) 0.20687(4) 0.0740(3) Uani 1 1 d . . . . .
Br7 Br -0.11840(10) 0.29319(11) 0.46382(4) 0.0848(3) Uani 1 1 d . . . . .
Br8 Br -0.11091(12) 0.51430(9) 0.39299(5) 0.0909(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
C1 C23 1.325(11) . ?
C1 C6 1.484(11) . ?
C1 C2 1.510(10) . ?
C2 C15 1.355(10) . ?
C2 C3 1.426(10) . ?
C3 C18 1.371(10) . ?
C3 C4 1.482(10) . ?
C4 C24 1.343(9) . ?
C4 C5 1.486(9) . ?
C5 C10 1.374(9) . ?
C5 C6 1.424(9) . ?
C6 C7 1.379(10) . ?
C7 C8 1.417(10) . ?
C8 C11 1.408(10) . ?
C8 C9 1.415(10) . ?
C9 C14 1.403(11) . ?
C9 C10 1.426(11) . ?
C11 C12 1.372(11) . ?
C12 C13 1.397(13) . ?
C13 C14 1.361(12) . ?
C15 C16 1.432(10) . ?
C16 C19 1.399(11) . ?
C16 C17 1.409(12) . ?
C17 C18 1.423(12) . ?
C17 C22 1.429(12) . ?
C19 C20 1.360(14) . ?
C20 C21 1.374(17) . ?
C21 C22 1.375(15) . ?
C23 Br1 1.876(7) . ?
C23 Br2 1.886(8) . ?
C24 Br4 1.877(8) . ?
C24 Br3 1.893(7) . ?
C25 C47 1.322(11) . ?
C25 C26 1.488(10) . ?
C25 C30 1.494(10) . ?
C26 C39 1.383(10) . ?
C26 C27 1.430(9) . ?
C27 C42 1.374(9) . ?
C27 C28 1.484(9) . ?
C28 C48 1.337(9) . ?
C28 C29 1.490(10) . ?
C29 C34 1.371(10) . ?
C29 C30 1.433(10) . ?
C30 C31 1.358(10) . ?
C31 C32 1.432(10) . ?
C32 C35 1.408(11) . ?
C32 C33 1.419(12) . ?
C33 C34 1.415(12) . ?
C33 C38 1.429(12) . ?
C35 C36 1.361(14) . ?
C36 C37 1.382(17) . ?
C37 C38 1.372(16) . ?
C39 C40 1.410(10) . ?
C40 C41 1.404(10) . ?
C40 C43 1.419(10) . ?
C41 C46 1.408(11) . ?
C41 C42 1.433(11) . ?
C43 C44 1.363(11) . ?
C44 C45 1.389(14) . ?
C45 C46 1.356(12) . ?
C47 Br6 1.871(7) . ?
C47 Br5 1.903(8) . ?
C48 Br7 1.877(8) . ?
C48 Br8 1.897(8) . ?

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
C23 C1 C6 124.2(7) . . ?
C23 C1 C2 125.0(7) . . ?
C6 C1 C2 110.7(7) . . ?
C15 C2 C3 119.6(7) . . ?
C15 C2 C1 124.3(7) . . ?
C3 C2 C1 116.0(6) . . ?
C18 C3 C2 120.2(7) . . ?
C18 C3 C4 123.6(6) . . ?
C2 C3 C4 116.1(6) . . ?
C24 C4 C3 124.9(6) . . ?
C24 C4 C5 123.0(6) . . ?
C3 C4 C5 111.8(5) . . ?
C10 C5 C6 120.0(6) . . ?
C10 C5 C4 123.9(6) . . ?
C6 C5 C4 115.6(6) . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 C1 123.3(6) . . ?
C5 C6 C1 116.9(6) . . ?
C6 C7 C8 121.0(6) . . ?
C11 C8 C9 118.5(6) . . ?
C11 C8 C7 122.0(6) . . ?
C9 C8 C7 119.5(6) . . ?
C14 C9 C8 119.7(7) . . ?
C14 C9 C10 121.8(7) . . ?
C8 C9 C10 118.5(6) . . ?
C5 C10 C9 121.2(6) . . ?
C12 C11 C8 120.6(7) . . ?
C11 C12 C13 120.2(7) . . ?
C14 C13 C12 120.6(8) . . ?
C13 C14 C9 120.4(8) . . ?
C2 C15 C16 121.7(7) . . ?
C19 C16 C17 119.1(7) . . ?
C19 C16 C15 122.4(7) . . ?
C17 C16 C15 118.5(7) . . ?
C16 C17 C18 119.1(7) . . ?
C16 C17 C22 119.2(8) . . ?
C18 C17 C22 121.7(8) . . ?
C3 C18 C17 120.9(7) . . ?
C20 C19 C16 120.8(9) . . ?
C19 C20 C21 120.4(9) . . ?
C20 C21 C22 121.8(9) . . ?
C21 C22 C17 118.5(10) . . ?
C1 C23 Br1 125.3(6) . . ?
C1 C23 Br2 123.5(6) . . ?
Br1 C23 Br2 111.0(4) . . ?
C4 C24 Br4 123.8(6) . . ?
C4 C24 Br3 123.0(6) . . ?
Br4 C24 Br3 112.9(3) . . ?
C47 C25 C26 123.7(7) . . ?
C47 C25 C30 124.7(7) . . ?
C26 C25 C30 111.5(7) . . ?
C39 C26 C27 119.4(6) . . ?
C39 C26 C25 123.9(6) . . ?
C27 C26 C25 116.5(6) . . ?
C42 C27 C26 120.3(6) . . ?
C42 C27 C28 123.6(6) . . ?
C26 C27 C28 115.7(6) . . ?
C48 C28 C27 123.2(7) . . ?
C48 C28 C29 124.9(6) . . ?
C27 C28 C29 111.7(5) . . ?
C34 C29 C30 120.5(6) . . ?
C34 C29 C28 123.7(6) . . ?
C30 C29 C28 115.7(6) . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 C25 124.3(7) . . ?
C29 C30 C25 116.1(6) . . ?
C30 C31 C32 121.4(7) . . ?
C35 C32 C33 119.2(7) . . ?
C35 C32 C31 122.1(7) . . ?
C33 C32 C31 118.7(7) . . ?
C34 C33 C32 119.2(7) . . ?
C34 C33 C38 122.1(8) . . ?
C32 C33 C38 118.7(8) . . ?
C29 C34 C33 120.8(7) . . ?
C36 C35 C32 121.0(9) . . ?
C35 C36 C37 119.8(9) . . ?
C38 C37 C36 122.3(9) . . ?
C37 C38 C33 118.9(10) . . ?
C26 C39 C40 121.0(6) . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 C43 118.6(7) . . ?
C39 C40 C43 121.6(6) . . ?
C40 C41 C46 119.7(7) . . ?
C40 C41 C42 119.2(7) . . ?
C46 C41 C42 121.2(7) . . ?
C27 C42 C41 120.3(6) . . ?
C44 C43 C40 120.0(7) . . ?
C43 C44 C45 120.9(8) . . ?
C46 C45 C44 120.8(8) . . ?
C45 C46 C41 120.1(8) . . ?
C25 C47 Br6 126.0(6) . . ?
C25 C47 Br5 123.5(6) . . ?
Br6 C47 Br5 110.4(4) . . ?
C28 C48 Br7 123.9(6) . . ?
C28 C48 Br8 123.1(6) . . ?
Br7 C48 Br8 112.6(3) . . ?

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
C23 C1 C2 C15 -50.7(11) . . . . ?
C6 C1 C2 C15 133.5(7) . . . . ?
C23 C1 C2 C3 133.4(7) . . . . ?
C6 C1 C2 C3 -42.4(8) . . . . ?
C15 C2 C3 C18 -2.5(10) . . . . ?
C1 C2 C3 C18 173.6(6) . . . . ?
C15 C2 C3 C4 -178.5(6) . . . . ?
C1 C2 C3 C4 -2.4(9) . . . . ?
C18 C3 C4 C24 55.3(10) . . . . ?
C2 C3 C4 C24 -128.8(7) . . . . ?
C18 C3 C4 C5 -130.1(6) . . . . ?
C2 C3 C4 C5 45.8(8) . . . . ?
C24 C4 C5 C10 -56.7(9) . . . . ?
C3 C4 C5 C10 128.6(7) . . . . ?
C24 C4 C5 C6 131.3(7) . . . . ?
C3 C4 C5 C6 -43.4(8) . . . . ?
C10 C5 C6 C7 1.5(10) . . . . ?
C4 C5 C6 C7 173.8(6) . . . . ?
C10 C5 C6 C1 -174.7(6) . . . . ?
C4 C5 C6 C1 -2.3(9) . . . . ?
C23 C1 C6 C7 53.1(10) . . . . ?
C2 C1 C6 C7 -131.0(7) . . . . ?
C23 C1 C6 C5 -130.9(7) . . . . ?
C2 C1 C6 C5 45.0(8) . . . . ?
C5 C6 C7 C8 -0.2(10) . . . . ?
C1 C6 C7 C8 175.7(6) . . . . ?
C6 C7 C8 C11 179.5(7) . . . . ?
C6 C7 C8 C9 -1.5(10) . . . . ?
C11 C8 C9 C14 0.5(10) . . . . ?
C7 C8 C9 C14 -178.6(7) . . . . ?
C11 C8 C9 C10 -179.2(7) . . . . ?
C7 C8 C9 C10 1.8(10) . . . . ?
C6 C5 C10 C9 -1.1(10) . . . . ?
C4 C5 C10 C9 -172.8(6) . . . . ?
C14 C9 C10 C5 179.9(7) . . . . ?
C8 C9 C10 C5 -0.5(10) . . . . ?
C9 C8 C11 C12 1.0(11) . . . . ?
C7 C8 C11 C12 -180.0(8) . . . . ?
C8 C11 C12 C13 -1.6(13) . . . . ?
C11 C12 C13 C14 0.7(14) . . . . ?
C12 C13 C14 C9 0.8(13) . . . . ?
C8 C9 C14 C13 -1.4(11) . . . . ?
C10 C9 C14 C13 178.2(8) . . . . ?
C3 C2 C15 C16 1.8(10) . . . . ?
C1 C2 C15 C16 -174.0(7) . . . . ?
C2 C15 C16 C19 178.7(7) . . . . ?
C2 C15 C16 C17 0.3(10) . . . . ?
C19 C16 C17 C18 179.8(7) . . . . ?
C15 C16 C17 C18 -1.7(10) . . . . ?
C19 C16 C17 C22 -0.4(10) . . . . ?
C15 C16 C17 C22 178.1(7) . . . . ?
C2 C3 C18 C17 1.1(10) . . . . ?
C4 C3 C18 C17 176.7(6) . . . . ?
C16 C17 C18 C3 1.1(10) . . . . ?
C22 C17 C18 C3 -178.7(7) . . . . ?
C17 C16 C19 C20 -1.4(12) . . . . ?
C15 C16 C19 C20 -179.8(8) . . . . ?
C16 C19 C20 C21 2.4(15) . . . . ?
C19 C20 C21 C22 -1.6(16) . . . . ?
C20 C21 C22 C17 -0.2(14) . . . . ?
C16 C17 C22 C21 1.2(11) . . . . ?
C18 C17 C22 C21 -179.0(8) . . . . ?
C6 C1 C23 Br1 179.3(5) . . . . ?
C2 C1 C23 Br1 4.0(10) . . . . ?
C6 C1 C23 Br2 3.4(9) . . . . ?
C2 C1 C23 Br2 -171.9(5) . . . . ?
C3 C4 C24 Br4 169.8(5) . . . . ?
C5 C4 C24 Br4 -4.2(9) . . . . ?
C3 C4 C24 Br3 -2.6(9) . . . . ?
C5 C4 C24 Br3 -176.7(5) . . . . ?
C47 C25 C26 C39 54.1(10) . . . . ?
C30 C25 C26 C39 -130.5(7) . . . . ?
C47 C25 C26 C27 -131.1(7) . . . . ?
C30 C25 C26 C27 44.4(8) . . . . ?
C39 C26 C27 C42 0.8(10) . . . . ?
C25 C26 C27 C42 -174.3(6) . . . . ?
C39 C26 C27 C28 173.8(6) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C42 C27 C28 C48 -56.4(9) . . . . ?
C26 C27 C28 C48 131.0(7) . . . . ?
C42 C27 C28 C29 128.7(7) . . . . ?
C26 C27 C28 C29 -44.0(8) . . . . ?
C48 C28 C29 C34 55.2(10) . . . . ?
C27 C28 C29 C34 -130.0(6) . . . . ?
C48 C28 C29 C30 -128.6(7) . . . . ?
C27 C28 C29 C30 46.2(8) . . . . ?
C34 C29 C30 C31 -2.1(10) . . . . ?
C28 C29 C30 C31 -178.5(6) . . . . ?
C34 C29 C30 C25 173.5(6) . . . . ?
C28 C29 C30 C25 -2.9(9) . . . . ?
C47 C25 C30 C31 -51.3(11) . . . . ?
C26 C25 C30 C31 133.4(7) . . . . ?
C47 C25 C30 C29 133.4(7) . . . . ?
C26 C25 C30 C29 -41.9(8) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C25 C30 C31 C32 -173.8(7) . . . . ?
C30 C31 C32 C35 178.9(7) . . . . ?
C30 C31 C32 C33 0.2(10) . . . . ?
C35 C32 C33 C34 -179.8(7) . . . . ?
C31 C32 C33 C34 -1.0(10) . . . . ?
C35 C32 C33 C38 -1.5(10) . . . . ?
C31 C32 C33 C38 177.3(7) . . . . ?
C30 C29 C34 C33 1.2(10) . . . . ?
C28 C29 C34 C33 177.3(6) . . . . ?
C32 C33 C34 C29 0.3(10) . . . . ?
C38 C33 C34 C29 -177.9(7) . . . . ?
C33 C32 C35 C36 -0.9(12) . . . . ?
C31 C32 C35 C36 -179.7(8) . . . . ?
C32 C35 C36 C37 2.4(15) . . . . ?
C35 C36 C37 C38 -1.3(16) . . . . ?
C36 C37 C38 C33 -1.1(15) . . . . ?
C34 C33 C38 C37 -179.2(8) . . . . ?
C32 C33 C38 C37 2.5(12) . . . . ?
C27 C26 C39 C40 0.4(10) . . . . ?
C25 C26 C39 C40 175.1(7) . . . . ?
C26 C39 C40 C41 -1.9(10) . . . . ?
C26 C39 C40 C43 179.1(7) . . . . ?
C39 C40 C41 C46 -178.6(7) . . . . ?
C43 C40 C41 C46 0.4(10) . . . . ?
C39 C40 C41 C42 2.2(10) . . . . ?
C43 C40 C41 C42 -178.8(7) . . . . ?
C26 C27 C42 C41 -0.5(10) . . . . ?
C28 C27 C42 C41 -172.9(6) . . . . ?
C40 C41 C42 C27 -1.0(10) . . . . ?
C46 C41 C42 C27 179.9(7) . . . . ?
C41 C40 C43 C44 0.9(12) . . . . ?
C39 C40 C43 C44 180.0(8) . . . . ?
C40 C43 C44 C45 -1.4(14) . . . . ?
C43 C44 C45 C46 0.5(15) . . . . ?
C44 C45 C46 C41 0.9(13) . . . . ?
C40 C41 C46 C45 -1.3(12) . . . . ?
C42 C41 C46 C45 177.8(8) . . . . ?
C26 C25 C47 Br6 179.3(5) . . . . ?
C30 C25 C47 Br6 4.4(10) . . . . ?
C26 C25 C47 Br5 3.0(10) . . . . ?
C30 C25 C47 Br5 -171.9(5) . . . . ?
C27 C28 C48 Br7 -4.1(9) . . . . ?
C29 C28 C48 Br7 170.1(5) . . . . ?
C27 C28 C48 Br8 -176.9(5) . . . . ?
C29 C28 C48 Br8 -2.7(9) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.109



