# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_exp_2199_auto
_database_code_depnum_ccdc_archive 'CCDC 2256775'
loop_
_audit_author_name
_audit_author_address
'gl Liu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H9 Br)'
_chemical_formula_sum            'C28 H18 Br2'
_chemical_formula_weight         514.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Br'
_chemical_oxdiff_usercomment     2209273583-2
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0968(4)
_cell_length_b                   8.4996(2)
_cell_length_c                   16.1971(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.102(3)
_cell_angle_gamma                90
_cell_volume                     1972.70(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11754
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2150
_cell_measurement_theta_min      6.0440
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    5.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 119.00   0.50    0.05    --   47.98  38.00  30.00  162
  2  ω     99.00 157.00   0.50    0.10    --  104.70  30.00  90.00  116
  3  ω     94.00 175.00   0.50    0.10    --  104.70  45.00  30.00  162
  4  ω    115.00 176.00   0.50    0.10    --  104.70  45.00 -90.00  122
  5  ω     33.00 101.00   0.50    0.10    --  104.70 -95.00-150.00  136
  6  ω     33.00 108.00   0.50    0.10    --  104.70-121.00  24.00  150
  7  ω     59.00  85.00   0.50    0.10    --  104.70-125.00 -30.00   52
  8  ω     86.00 131.00   0.50    0.10    --  104.70-153.00-134.00   90
  9  ω     77.00 102.00   0.50    0.10    --  104.70-125.00-120.00   50
 10  ω     29.00  54.00   0.50    0.05    --   47.98-121.00  24.00   50
 11  ω     78.00 118.00   0.50    0.05    --   47.98 153.00 -93.00   80
 12  ω     87.00 112.00   0.50    0.10    --  104.70 153.00 -93.00   50
 13  ω     82.00 118.00   0.50    0.10    --  104.70 121.00 107.00   72
 14  ω    -23.00  27.00   0.50    0.05    --  -47.98  19.00-120.00  100
 15  ω    -69.00 -43.00   0.50    0.10    --  -99.00  61.00 -60.00   52
 16  ω    -57.00 -27.00   0.50    0.10    --  -99.00  61.00 -30.00   60
 17  ω   -101.00 -75.00   0.50    0.10    --  -99.00  77.00  90.00   52
 18  ω    -68.00 -34.00   0.50    0.10    --  -99.00  61.00 150.00   68
 19  ω    -80.00 -51.00   0.50    0.05    --  -47.98 121.00 107.00   58
 20  ω   -126.00 -70.00   0.50    0.10    --  -99.00 144.00   9.27  112
 21  ω    -92.00 -67.00   0.50    0.10    --  -99.00 121.00 107.00   50
 22  ω   -115.00 -78.00   0.50    0.05    --  -47.98-125.00  90.00   74
 23  ω   -118.00 -74.00   0.50    0.05    --  -47.98-125.00 150.00   88
 24  ω   -171.00-103.00   0.50    0.10    --  -99.00-121.00  24.00  136
 25  ω   -114.00 -64.00   0.50    0.05    --  -47.98-153.00-134.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0596609000
_diffrn_orient_matrix_UB_12      -0.0745235000
_diffrn_orient_matrix_UB_13      -0.0958616000
_diffrn_orient_matrix_UB_21      0.0163409000
_diffrn_orient_matrix_UB_22      -0.1640670000
_diffrn_orient_matrix_UB_23      0.0451743000
_diffrn_orient_matrix_UB_31      -0.0879048000
_diffrn_orient_matrix_UB_32      0.0198820000
_diffrn_orient_matrix_UB_33      0.0138560000
_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                3272
_reflns_number_total             3477
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.155
_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)+(0.0219P)²+3.9571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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
Br15 Br 0.60251(2) 0.16842(3) 0.64608(2) 0.01699(10) Uani 1 1 d . . . . .
C1 C 0.55513(19) 0.4968(3) 0.63750(19) 0.0131(6) Uani 1 1 d . . . . .
C2 C 0.53691(19) 0.3559(3) 0.57301(19) 0.0130(5) Uani 1 1 d . . . . .
C3 C 0.43191(19) 0.3226(3) 0.52192(19) 0.0133(6) Uani 1 1 d . . . . .
C4 C 0.3912(2) 0.1749(3) 0.5051(2) 0.0170(6) Uani 1 1 d . . . . .
H4 H 0.429195 0.083900 0.528172 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2945(2) 0.1593(4) 0.4542(2) 0.0215(7) Uani 1 1 d . . . . .
H5 H 0.267059 0.057600 0.443229 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2385(2) 0.2904(4) 0.4198(2) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.172753 0.279084 0.385704 0.025 Uiso 1 1 calc R U . . .
C7 C 0.27870(19) 0.4382(4) 0.43518(19) 0.0168(6) Uani 1 1 d . . . . .
H7 H 0.240387 0.528584 0.411561 0.020 Uiso 1 1 calc R U . . .
C8 C 0.37508(19) 0.4550(3) 0.48516(18) 0.0128(5) Uani 1 1 d . . . . .
C9 C 0.42100(19) 0.6140(3) 0.49976(19) 0.0135(6) Uani 1 1 d . . . . .
H9 H 0.372826 0.696309 0.489299 0.016 Uiso 1 1 calc R U . . .
C10 C 0.49557(18) 0.6257(3) 0.59885(19) 0.0126(5) Uani 1 1 d . . . . .
C11 C 0.62817(19) 0.5092(3) 0.72685(19) 0.0156(6) Uani 1 1 d . . . . .
H11 H 0.669957 0.423577 0.753259 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6400(2) 0.6468(4) 0.7775(2) 0.0172(6) Uani 1 1 d . . . . .
H12 H 0.690235 0.654750 0.838359 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5796(2) 0.7722(4) 0.7404(2) 0.0170(6) Uani 1 1 d . . . . .
H13 H 0.587289 0.865091 0.775820 0.020 Uiso 1 1 calc R U . . .
C14 C 0.50735(19) 0.7609(3) 0.65067(19) 0.0146(6) Uani 1 1 d . . . . .
H14 H 0.465690 0.846734 0.624685 0.017 Uiso 1 1 calc R U . . .
Br30 Br 0.15216(2) 0.17820(3) 0.61253(2) 0.01784(10) Uani 1 1 d . . . . .
C16 C 0.13875(19) 0.5015(3) 0.55497(19) 0.0136(6) Uani 1 1 d . . . . .
C17 C 0.07576(19) 0.3594(3) 0.54137(19) 0.0136(6) Uani 1 1 d . . . . .
C18 C 0.02541(19) 0.3171(3) 0.43806(19) 0.0135(6) Uani 1 1 d . . . . .
C19 C 0.0124(2) 0.1659(3) 0.4022(2) 0.0175(6) Uani 1 1 d . . . . .
H19 H 0.036455 0.078700 0.442984 0.021 Uiso 1 1 calc R U . . .
C20 C -0.0358(2) 0.1410(4) 0.3070(2) 0.0212(7) Uani 1 1 d . . . . .
H20 H -0.043321 0.037016 0.283190 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0727(2) 0.2662(4) 0.2468(2) 0.0210(7) Uani 1 1 d . . . . .
H21 H -0.104959 0.248760 0.181814 0.025 Uiso 1 1 calc R U . . .
C22 C -0.0623(2) 0.4180(4) 0.2824(2) 0.0177(6) Uani 1 1 d . . . . .
H22 H -0.088288 0.504445 0.241400 0.021 Uiso 1 1 calc R U . . .
C23 C -0.01393(18) 0.4440(3) 0.37747(19) 0.0141(6) Uani 1 1 d . . . . .
C24 C -0.00223(19) 0.6072(3) 0.41825(19) 0.0136(6) Uani 1 1 d . . . . .
H24 H -0.013775 0.685268 0.367995 0.016 Uiso 1 1 calc R U . . .
C25 C 0.09759(19) 0.6254(3) 0.49229(19) 0.0132(6) Uani 1 1 d . . . . .
C26 C 0.22916(19) 0.5191(3) 0.62554(19) 0.0161(6) Uani 1 1 d . . . . .
H26 H 0.257338 0.436542 0.669005 0.019 Uiso 1 1 calc R U . . .
C27 C 0.2785(2) 0.6567(4) 0.6329(2) 0.0182(6) Uani 1 1 d . . . . .
H27 H 0.340234 0.667746 0.681452 0.022 Uiso 1 1 calc R U . . .
C28 C 0.2386(2) 0.7783(3) 0.5699(2) 0.0167(6) Uani 1 1 d . . . . .
H28 H 0.272863 0.871732 0.574683 0.020 Uiso 1 1 calc R U . . .
C29 C 0.14792(19) 0.7618(3) 0.49976(19) 0.0152(6) Uani 1 1 d . . . . .
H29 H 0.120100 0.844658 0.456471 0.018 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
Br15 C2 1.979(3) . ?
C1 C2 1.527(4) . ?
C1 C10 1.402(4) . ?
C1 C11 1.392(4) . ?
C2 C3 1.532(4) . ?
C2 C9 1.625(4) 3_666 ?
C3 C4 1.385(4) . ?
C3 C8 1.400(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.506(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.507(4) . ?
C10 C14 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
Br30 C17 1.980(3) . ?
C16 C17 1.527(4) . ?
C16 C25 1.402(4) . ?
C16 C26 1.390(4) . ?
C17 C18 1.533(4) . ?
C17 C24 1.617(4) 3_566 ?
C18 C19 1.386(4) . ?
C18 C23 1.400(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.511(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.513(4) . ?
C25 C29 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 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
C10 C1 C2 115.4(2) . . ?
C11 C1 C2 125.4(2) . . ?
C11 C1 C10 119.1(3) . . ?
C1 C2 Br15 109.78(18) . . ?
C1 C2 C3 109.6(2) . . ?
C1 C2 C9 111.0(2) . 3_666 ?
C3 C2 Br15 109.34(18) . . ?
C3 C2 C9 111.0(2) . 3_666 ?
C9 C2 Br15 105.99(17) 3_666 . ?
C4 C3 C2 125.4(3) . . ?
C4 C3 C8 119.1(3) . . ?
C8 C3 C2 115.3(2) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C9 118.4(2) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 C9 121.4(3) . . ?
C2 C9 H9 108.3 3_666 . ?
C8 C9 C2 111.4(2) . 3_666 ?
C8 C9 H9 108.3 . . ?
C8 C9 C10 108.8(2) . . ?
C10 C9 C2 111.6(2) . 3_666 ?
C10 C9 H9 108.3 . . ?
C1 C10 C9 118.3(2) . . ?
C14 C10 C1 120.1(3) . . ?
C14 C10 C9 121.6(3) . . ?
C1 C11 H11 120.0 . . ?
C1 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C10 C14 C13 120.7(3) . . ?
C10 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C25 C16 C17 115.2(2) . . ?
C26 C16 C17 125.6(3) . . ?
C26 C16 C25 119.1(3) . . ?
C16 C17 Br30 109.61(18) . . ?
C16 C17 C18 109.2(2) . . ?
C16 C17 C24 111.3(2) . 3_566 ?
C18 C17 Br30 109.40(19) . . ?
C18 C17 C24 111.2(2) . 3_566 ?
C24 C17 Br30 106.03(17) 3_566 . ?
C19 C18 C17 125.3(3) . . ?
C19 C18 C23 119.1(3) . . ?
C23 C18 C17 115.4(2) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C24 118.3(2) . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 C24 121.7(3) . . ?
C17 C24 H24 108.3 3_566 . ?
C23 C24 C17 111.7(2) . 3_566 ?
C23 C24 H24 108.3 . . ?
C23 C24 C25 108.4(2) . . ?
C25 C24 C17 111.7(2) . 3_566 ?
C25 C24 H24 108.3 . . ?
C16 C25 C24 118.6(2) . . ?
C29 C25 C16 120.0(3) . . ?
C29 C25 C24 121.4(3) . . ?
C16 C26 H26 119.8 . . ?
C27 C26 C16 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C25 C29 C28 120.6(3) . . ?
C25 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?

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
Br15 C2 C3 C4 -18.5(3) . . . . ?
Br15 C2 C3 C8 165.78(19) . . . . ?
C1 C2 C3 C4 -138.8(3) . . . . ?
C1 C2 C3 C8 45.4(3) . . . . ?
C1 C10 C14 C13 1.8(4) . . . . ?
C1 C11 C12 C13 0.4(4) . . . . ?
C2 C1 C10 C9 0.0(3) . . . . ?
C2 C1 C10 C14 -178.6(2) . . . . ?
C2 C1 C11 C12 177.1(3) . . . . ?
C2 C3 C4 C5 -177.3(3) . . . . ?
C2 C3 C8 C7 178.3(2) . . . . ?
C2 C3 C8 C9 -0.7(3) . . . . ?
C2 C9 C10 C1 -79.1(3) 3_666 . . . ?
C2 C9 C10 C14 99.4(3) 3_666 . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C8 C9 C2 79.8(3) . . . 3_666 ?
C3 C8 C9 C10 -43.7(3) . . . . ?
C4 C3 C8 C7 2.2(4) . . . . ?
C4 C3 C8 C9 -176.7(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C3 -1.4(4) . . . . ?
C6 C7 C8 C9 177.6(2) . . . . ?
C7 C8 C9 C2 -99.2(3) . . . 3_666 ?
C7 C8 C9 C10 137.3(3) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
C8 C9 C10 C1 44.2(3) . . . . ?
C8 C9 C10 C14 -137.3(3) . . . . ?
C9 C2 C3 C4 98.1(3) 3_666 . . . ?
C9 C2 C3 C8 -77.6(3) 3_666 . . . ?
C9 C10 C14 C13 -176.7(2) . . . . ?
C10 C1 C2 Br15 -165.08(19) . . . . ?
C10 C1 C2 C3 -45.0(3) . . . . ?
C10 C1 C2 C9 78.0(3) . . . 3_666 ?
C10 C1 C11 C12 1.6(4) . . . . ?
C11 C1 C2 Br15 19.3(3) . . . . ?
C11 C1 C2 C3 139.4(3) . . . . ?
C11 C1 C2 C9 -97.6(3) . . . 3_666 ?
C11 C1 C10 C9 175.9(2) . . . . ?
C11 C1 C10 C14 -2.6(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C10 0.2(4) . . . . ?
Br30 C17 C18 C19 17.5(3) . . . . ?
Br30 C17 C18 C23 -166.11(19) . . . . ?
C16 C17 C18 C19 137.4(3) . . . . ?
C16 C17 C18 C23 -46.1(3) . . . . ?
C16 C25 C29 C28 -1.1(4) . . . . ?
C16 C26 C27 C28 -0.2(4) . . . . ?
C17 C16 C25 C24 -0.7(3) . . . . ?
C17 C16 C25 C29 178.5(2) . . . . ?
C17 C16 C26 C27 -177.5(3) . . . . ?
C17 C18 C19 C20 179.0(3) . . . . ?
C17 C18 C23 C22 -179.1(2) . . . . ?
C17 C18 C23 C24 0.9(3) . . . . ?
C17 C24 C25 C16 79.7(3) 3_566 . . . ?
C17 C24 C25 C29 -99.5(3) 3_566 . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C18 C23 C24 C17 -79.9(3) . . . 3_566 ?
C18 C23 C24 C25 43.6(3) . . . . ?
C19 C18 C23 C22 -2.5(4) . . . . ?
C19 C18 C23 C24 177.6(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C18 0.7(4) . . . . ?
C21 C22 C23 C24 -179.4(2) . . . . ?
C22 C23 C24 C17 100.1(3) . . . 3_566 ?
C22 C23 C24 C25 -136.4(3) . . . . ?
C23 C18 C19 C20 2.7(4) . . . . ?
C23 C24 C25 C16 -43.9(3) . . . . ?
C23 C24 C25 C29 137.0(3) . . . . ?
C24 C17 C18 C19 -99.3(3) 3_566 . . . ?
C24 C17 C18 C23 77.1(3) 3_566 . . . ?
C24 C25 C29 C28 178.1(2) . . . . ?
C25 C16 C17 Br30 165.73(19) . . . . ?
C25 C16 C17 C18 45.9(3) . . . . ?
C25 C16 C17 C24 -77.3(3) . . . 3_566 ?
C25 C16 C26 C27 -1.0(4) . . . . ?
C26 C16 C17 Br30 -17.7(3) . . . . ?
C26 C16 C17 C18 -137.5(3) . . . . ?
C26 C16 C17 C24 99.3(3) . . . 3_566 ?
C26 C16 C25 C24 -177.5(2) . . . . ?
C26 C16 C25 C29 1.7(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C28 C29 C25 -0.1(4) . . . . ?

_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.833
