# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_xlh20230323_0m
_database_code_depnum_ccdc_archive 'CCDC 2350036'
loop_
_audit_author_name
_audit_author_address
'Hao Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Br2 O'
_chemical_formula_sum            'C30 H26 Br2 O'
_chemical_formula_weight         562.33
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.153(3)
_cell_length_b                   11.285(3)
_cell_length_c                   13.333(4)
_cell_angle_alpha                102.153(5)
_cell_angle_beta                 109.897(6)
_cell_angle_gamma                107.222(5)
_cell_volume                     1286.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1690
_cell_measurement_temperature    293.66
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0869 before and 0.0502 after correction. 
The Ratio of minimum to maximum transmission is 0.7236. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6597
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      293.66
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2161
_reflns_number_total             4210
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.2054
_refine_ls_R_factor_gt           0.1225
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2697
_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 
 C1-C28 = C1-O26 
 1.4 with sigma of 0.02 
 C28-C27 = C28-C29 = C30-C29 
 1.53 with sigma of 0.02 
 C29-C27 
 2.3 with sigma of 0.02 
 C29-C30 \\sim C29A-C30A 
 with sigma of 0.02 
 C28-C30 \\sim C28A-C30A 
 with sigma of 0.04 
 C27-C28 \\sim C27A-C28A 
 with sigma of 0.02 
 C1-C27 \\sim C1A-C27A 
 with sigma of 0.04 
 C1-O26 \\sim C1A-O26 
 with sigma of 0.02 
 C1-C28 \\sim C1A-C28A 
 with sigma of 0.02 
 C27-C29 \\sim C27A-C29A 
 with sigma of 0.04 
 C28-C29 \\sim C28A-C29A 
 with sigma of 0.02 
 C1-C29 \\sim C1A-C29A 
 with sigma of 0.04 
 O26-C28 \\sim O26-C28A 
 with sigma of 0.04 
3. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
5. Others 
 Sof(Br1B)=1-FVAR(1) 
 Sof(Br1A)=FVAR(1) 
 Sof(Br2B)=1-FVAR(2) 
 Sof(Br2A)=FVAR(2) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)= 
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)= 
 Sof(H30E)=Sof(H30F)=1-FVAR(3) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)= 
 Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)= 
 FVAR(3) 
6.a Ternary CH refined with riding coordinates: 
 C28(H28), C28A(H28A) 
6.b Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C29(H29A,H29B), C1A(H1AA,H1AB), C29A(H29C,H29D) 
6.c Me refined with riding coordinates: 
 C27(H27A,H27B,H27C), C30A(H30D,H30E,H30F) 
6.d Aromatic/amide H refined with riding coordinates: 
 C4(H4), C3(H3), C2(H2), C26(H26), C6(H6), C8(H8), C7(H7), C12(H12), C11(H11), 
 C10(H10), C15(H15), C17(H17), C18(H18), C22(H22), C24(H24) 
6.e Fitted hexagon refined as free rotating group: 
 C5(C4,C3,C2,C26,C6), C9(C8,C7,C12,C11,C10), C19(C14,C15,C16,C17,C18), C20(C21, 
 C22,C23,C24,C25) 
6.f Idealised Me refined as rotating group: 
 C30(H30A,H30B,H30C), C27A(H27D,H27E,H27F) 
;
_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
Br1B Br 1.1045(15) 0.8715(14) 0.264(2) 0.118(3) Uani 0.40(3) 1 d . U P A 2
Br2B Br 0.173(2) 0.5557(12) 0.4980(17) 0.070(2) Uani 0.49(3) 1 d . U P B 2
C1 C 1.129(2) 0.812(5) 0.721(3) 0.114(5) Uani 0.447(18) 1 d D U P C 1
H1A H 1.197442 0.903522 0.745851 0.137 Uiso 0.447(18) 1 calc R U P C 1
H1B H 1.162196 0.758491 0.676141 0.137 Uiso 0.447(18) 1 calc R U P C 1
C5 C 0.5247(9) 0.8301(7) 0.2737(7) 0.052(2) Uani 1 1 d G U . . .
C4 C 0.5148(9) 0.9260(8) 0.3521(6) 0.055(2) Uani 1 1 d G U . . .
H4 H 0.526800 0.919780 0.422854 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4870(10) 1.0311(7) 0.3246(7) 0.066(3) Uani 1 1 d G U . . .
H3 H 0.480387 1.095259 0.377052 0.079 Uiso 1 1 calc R U . . .
C2 C 0.4691(10) 1.0403(7) 0.2188(8) 0.072(3) Uani 1 1 d G U . . .
H2 H 0.450461 1.110686 0.200473 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4789(11) 0.9444(9) 0.1405(6) 0.079(3) Uani 1 1 d G U . . .
H26 H 0.466950 0.950633 0.069694 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5068(10) 0.8393(7) 0.1679(6) 0.067(3) Uani 1 1 d G U . . .
H6 H 0.513363 0.775152 0.115494 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4810(10) 0.5848(7) 0.2055(7) 0.059(2) Uani 1 1 d G U . . .
C8 C 0.3274(10) 0.5438(9) 0.1337(8) 0.081(3) Uani 1 1 d G U . . .
H8 H 0.277117 0.599250 0.142561 0.097 Uiso 1 1 calc R U . . .
C7 C 0.2489(9) 0.4199(10) 0.0488(8) 0.096(4) Uani 1 1 d G U . . .
H7 H 0.146125 0.392442 0.000773 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3240(12) 0.3370(7) 0.0356(7) 0.094(4) Uani 1 1 d G U . . .
H12 H 0.271508 0.254095 -0.021250 0.113 Uiso 1 1 calc R U . . .
C11 C 0.4776(12) 0.3780(8) 0.1073(8) 0.084(3) Uani 1 1 d G U . . .
H11 H 0.527884 0.322554 0.098516 0.101 Uiso 1 1 calc R U . . .
C10 C 0.5561(9) 0.5019(9) 0.1923(7) 0.072(3) Uani 1 1 d G U . . .
H10 H 0.658879 0.529362 0.240305 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5633(14) 0.7164(11) 0.3044(11) 0.0502(19) Uani 1 1 d . U . . .
C19 C 0.6655(7) 0.7195(7) 0.4971(7) 0.056(2) Uani 1 1 d G U . . .
C14 C 0.5323(9) 0.6928(7) 0.4033(6) 0.050(2) Uani 1 1 d G U . . .
C15 C 0.3918(7) 0.6464(7) 0.4073(6) 0.055(2) Uani 1 1 d G U . . .
H15 H 0.302688 0.628483 0.344586 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3846(8) 0.6267(7) 0.5051(7) 0.059(2) Uani 1 1 d G U . . .
C17 C 0.5178(10) 0.6534(8) 0.5989(6) 0.062(3) Uani 1 1 d G U . . .
H17 H 0.512937 0.640208 0.664309 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6582(8) 0.6998(8) 0.5949(6) 0.066(3) Uani 1 1 d G U . . .
H18 H 0.747379 0.717711 0.657634 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7929(9) 0.7676(8) 0.4708(7) 0.057(2) Uani 1 1 d G U . . .
C21 C 0.7368(6) 0.7627(8) 0.3586(7) 0.050(2) Uani 1 1 d G U . . .
C22 C 0.8366(9) 0.7970(8) 0.3094(6) 0.063(3) Uani 1 1 d G U . . .
H22 H 0.799007 0.793766 0.234368 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9925(8) 0.8362(9) 0.3725(8) 0.075(3) Uani 1 1 d G U . . .
C24 C 1.0487(7) 0.8410(9) 0.4847(8) 0.080(3) Uani 1 1 d G U . . .
H24 H 1.153009 0.867205 0.526859 0.096 Uiso 1 1 calc R U . . .
C25 C 0.9489(10) 0.8067(9) 0.5338(6) 0.074(3) Uani 1 1 d G U . . .
O26 O 0.9781(13) 0.7954(12) 0.6510(10) 0.113(3) Uani 1 1 d D U . . .
C27 C 1.032(4) 0.808(4) 0.866(3) 0.105(6) Uani 0.447(18) 1 d D U P C 1
H27A H 1.041181 0.781997 0.931271 0.157 Uiso 0.447(18) 1 calc R U P C 1
H27B H 1.058613 0.901873 0.887714 0.157 Uiso 0.447(18) 1 calc R U P C 1
H27C H 0.928287 0.762420 0.808658 0.157 Uiso 0.447(18) 1 calc R U P C 1
C28 C 1.138(4) 0.774(3) 0.819(3) 0.116(5) Uani 0.447(18) 1 d D U P C 1
H28 H 1.243753 0.813224 0.878331 0.139 Uiso 0.447(18) 1 calc R U P C 1
C29 C 1.071(5) 0.626(3) 0.786(4) 0.123(6) Uani 0.447(18) 1 d D U P C 1
H29A H 0.980062 0.597555 0.716046 0.147 Uiso 0.447(18) 1 calc R U P C 1
H29B H 1.034279 0.611479 0.842591 0.147 Uiso 0.447(18) 1 calc R U P C 1
C30 C 1.132(5) 0.520(4) 0.766(4) 0.145(10) Uani 0.447(18) 1 d D U P C 1
H30A H 1.055013 0.435730 0.749931 0.217 Uiso 0.447(18) 1 calc R U P C 1
H30B H 1.221332 0.539152 0.833226 0.217 Uiso 0.447(18) 1 calc R U P C 1
H30C H 1.157370 0.518886 0.703217 0.217 Uiso 0.447(18) 1 calc R U P C 1
Br1A Br 1.1362(9) 0.8855(7) 0.3260(12) 0.093(2) Uani 0.60(3) 1 d . U P A 1
Br2A Br 0.234(2) 0.5787(12) 0.5372(12) 0.068(2) Uani 0.51(3) 1 d . U P B 1
C1A C 1.140(2) 0.850(4) 0.723(2) 0.113(5) Uani 0.553(18) 1 d D U P C 2
H1AA H 1.186069 0.941024 0.729161 0.136 Uiso 0.553(18) 1 calc R U P C 2
H1AB H 1.187840 0.800351 0.689775 0.136 Uiso 0.553(18) 1 calc R U P C 2
C27A C 1.112(4) 0.934(3) 0.895(2) 0.107(7) Uani 0.553(18) 1 d D U P C 2
H27D H 1.198663 1.011192 0.951973 0.160 Uiso 0.553(18) 1 calc R U P C 2
H27E H 1.054605 0.889391 0.929620 0.160 Uiso 0.553(18) 1 calc R U P C 2
H27F H 1.048735 0.959834 0.839587 0.160 Uiso 0.553(18) 1 calc R U P C 2
C28A C 1.167(3) 0.843(3) 0.837(2) 0.116(5) Uani 0.553(18) 1 d D U P C 2
H28A H 1.275639 0.865428 0.882753 0.139 Uiso 0.553(18) 1 calc R U P C 2
C29A C 1.072(4) 0.708(3) 0.828(3) 0.120(6) Uani 0.553(18) 1 d D U P C 2
H29C H 0.989363 0.674136 0.752017 0.144 Uiso 0.553(18) 1 calc R U P C 2
H29D H 1.025490 0.726715 0.878874 0.144 Uiso 0.553(18) 1 calc R U P C 2
C30A C 1.099(4) 0.587(3) 0.842(3) 0.137(9) Uani 0.553(18) 1 d D U P C 2
H30D H 1.004269 0.519367 0.828484 0.205 Uiso 0.553(18) 1 calc R U P C 2
H30E H 1.135824 0.555930 0.789612 0.205 Uiso 0.553(18) 1 calc R U P C 2
H30F H 1.172585 0.609432 0.918693 0.205 Uiso 0.553(18) 1 calc R U P C 2


_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
Br1B C23 2.151(19) . ?
Br2B C16 2.018(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 O26 1.425(15) . ?
C1 C28 1.444(17) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C5 C13 1.541(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C6 1.3900 . ?
C6 H6 0.9300 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C9 C13 1.527(13) . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C13 C14 1.514(12) . ?
C13 C21 1.525(13) . ?
C19 C14 1.3900 . ?
C19 C18 1.3900 . ?
C19 C20 1.437(8) . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 Br2A 1.697(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 Br1A 1.761(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 O26 1.529(14) . ?
O26 C1A 1.44(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.518(18) . ?
C28 H28 0.9800 . ?
C28 C29 1.504(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C28A 1.47(2) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C27A C28A 1.50(2) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.49(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.51(2) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?

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
H1A C1 H1B 107.8 . . ?
O26 C1 H1A 109.0 . . ?
O26 C1 H1B 109.0 . . ?
O26 C1 C28 113(2) . . ?
C28 C1 H1A 109.0 . . ?
C28 C1 H1B 109.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C13 120.9(7) . . ?
C6 C5 C13 119.0(7) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C26 120.0 . . ?
C26 C2 H2 120.0 . . ?
C2 C26 H26 120.0 . . ?
C6 C26 C2 120.0 . . ?
C6 C26 H26 120.0 . . ?
C5 C6 H6 120.0 . . ?
C26 C6 C5 120.0 . . ?
C26 C6 H6 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C13 119.7(7) . . ?
C10 C9 C13 120.1(7) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C13 C5 114.0(9) . . ?
C14 C13 C5 113.1(8) . . ?
C14 C13 C9 107.9(8) . . ?
C14 C13 C21 99.2(8) . . ?
C21 C13 C5 108.1(8) . . ?
C21 C13 C9 113.6(8) . . ?
C14 C19 C18 120.0 . . ?
C14 C19 C20 108.5(6) . . ?
C18 C19 C20 131.5(6) . . ?
C19 C14 C13 112.1(7) . . ?
C15 C14 C13 127.9(7) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 Br2B 115.8(7) . . ?
C15 C16 Br2A 130.7(8) . . ?
C17 C16 Br2B 124.2(7) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 Br2A 109.2(8) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C21 C20 C19 108.3(7) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 C19 131.6(6) . . ?
C20 C21 C13 111.8(7) . . ?
C20 C21 C22 120.0 . . ?
C22 C21 C13 128.2(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 Br1B 108.4(7) . . ?
C22 C23 Br1A 126.6(7) . . ?
C24 C23 Br1B 131.5(7) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Br1A 113.4(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 O26 109.2(7) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 O26 130.7(7) . . ?
C1 O26 C25 116.9(16) . . ?
C1A O26 C25 110.4(14) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C1 C28 C27 112(2) . . ?
C1 C28 H28 111.3 . . ?
C1 C28 C29 111(3) . . ?
C27 C28 H28 111.3 . . ?
C29 C28 C27 100.2(15) . . ?
C29 C28 H28 111.3 . . ?
C28 C29 H29A 103.7 . . ?
C28 C29 H29B 103.7 . . ?
C28 C29 C30 134(3) . . ?
H29A C29 H29B 105.3 . . ?
C30 C29 H29A 103.7 . . ?
C30 C29 H29B 103.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O26 C1A H1AA 109.7 . . ?
O26 C1A H1AB 109.7 . . ?
O26 C1A C28A 110(2) . . ?
H1AA C1A H1AB 108.2 . . ?
C28A C1A H1AA 109.7 . . ?
C28A C1A H1AB 109.7 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C28A C27A H27D 109.5 . . ?
C28A C27A H27E 109.5 . . ?
C28A C27A H27F 109.5 . . ?
C1A C28A C27A 109(2) . . ?
C1A C28A H28A 110.7 . . ?
C1A C28A C29A 110(2) . . ?
C27A C28A H28A 110.7 . . ?
C29A C28A C27A 105(2) . . ?
C29A C28A H28A 110.7 . . ?
C28A C29A H29C 103.2 . . ?
C28A C29A H29D 103.2 . . ?
C28A C29A C30A 136(3) . . ?
H29C C29A H29D 105.2 . . ?
C30A C29A H29C 103.2 . . ?
C30A C29A H29D 103.2 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

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
Br1B C23 C24 C25 -176.7(8) . . . . ?
Br2B C16 C17 C18 178.8(7) . . . . ?
C1 C28 C29 C30 84(6) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C13 C14 C19 -115.1(8) . . . . ?
C5 C13 C14 C15 66.8(11) . . . . ?
C5 C13 C21 C20 116.6(7) . . . . ?
C5 C13 C21 C22 -63.9(10) . . . . ?
C4 C5 C6 C26 0.0 . . . . ?
C4 C5 C13 C9 144.5(7) . . . . ?
C4 C5 C13 C14 20.7(12) . . . . ?
C4 C5 C13 C21 -88.2(9) . . . . ?
C4 C3 C2 C26 0.0 . . . . ?
C3 C2 C26 C6 0.0 . . . . ?
C2 C26 C6 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C13 C9 -38.6(10) . . . . ?
C6 C5 C13 C14 -162.4(7) . . . . ?
C6 C5 C13 C21 88.8(9) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C9 C13 C14 C19 117.9(7) . . . . ?
C9 C13 C14 C15 -60.2(10) . . . . ?
C9 C13 C21 C20 -115.8(8) . . . . ?
C9 C13 C21 C22 63.6(11) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C13 C5 -42.5(10) . . . . ?
C8 C9 C13 C14 84.0(9) . . . . ?
C8 C9 C13 C21 -167.0(7) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C13 C5 142.2(7) . . . . ?
C10 C9 C13 C14 -91.2(9) . . . . ?
C10 C9 C13 C21 17.8(11) . . . . ?
C13 C5 C4 C3 176.9(8) . . . . ?
C13 C5 C6 C26 -177.0(8) . . . . ?
C13 C9 C8 C7 -175.3(8) . . . . ?
C13 C9 C10 C11 175.2(8) . . . . ?
C13 C14 C15 C16 178.0(8) . . . . ?
C13 C21 C22 C23 -179.4(9) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C20 C21 C13 3.1(8) . . . . ?
C19 C20 C21 C22 -176.4(7) . . . . ?
C19 C20 C25 C24 175.4(9) . . . . ?
C19 C20 C25 O26 -1.3(10) . . . . ?
C14 C13 C21 C20 -1.5(8) . . . . ?
C14 C13 C21 C22 177.9(6) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C19 C20 C21 -3.5(6) . . . . ?
C14 C19 C20 C25 -179.3(5) . . . . ?
C14 C15 C16 Br2B -178.9(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 Br2A 176.8(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C18 C19 C14 C13 -178.3(7) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C18 C19 C20 C21 177.5(5) . . . . ?
C18 C19 C20 C25 1.7(11) . . . . ?
C20 C19 C14 C13 2.6(7) . . . . ?
C20 C19 C14 C15 -179.2(7) . . . . ?
C20 C19 C18 C17 178.9(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C25 O26 C1 171(2) . . . . ?
C20 C25 O26 C1A -173.4(18) . . . . ?
C21 C13 C14 C19 -0.7(8) . . . . ?
C21 C13 C14 C15 -178.8(6) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 O26 -176.7(8) . . . . ?
C21 C22 C23 Br1B 177.4(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 Br1A -178.9(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C23 C24 C25 O26 175.8(10) . . . . ?
C24 C25 O26 C1 -6(3) . . . . ?
C24 C25 O26 C1A 10(2) . . . . ?
C25 C20 C21 C13 179.5(7) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C25 O26 C1A C28A 178(2) . . . . ?
O26 C1 C28 C27 -35(4) . . . . ?
O26 C1 C28 C29 75(4) . . . . ?
O26 C1A C28A C27A -67(3) . . . . ?
O26 C1A C28A C29A 48(3) . . . . ?
C27 C28 C29 C30 -158(5) . . . . ?
C28 C1 O26 C25 -169(2) . . . . ?
Br1A C23 C24 C25 179.0(7) . . . . ?
Br2A C16 C17 C18 -177.4(6) . . . . ?
C1A C28A C29A C30A 103(5) . . . . ?
C27A C28A C29A C30A -139(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
