# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2456766'
loop_
_audit_author_name
_audit_author_address
'Kai zhangkai'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2025-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Br N2 O2'
_chemical_formula_sum            'C26 H21 Br N2 O2'
_chemical_formula_weight         473.36
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.932(4)
_cell_length_b                   14.231(7)
_cell_length_c                   9.581(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.044(6)
_cell_angle_gamma                90
_cell_volume                     1094.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.728
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7906
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.651
_reflns_Friedel_fraction_max     0.609
_reflns_number_gt                3647
_reflns_number_total             4217
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.056
_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)+(0.0267P)²+0.3514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C14(H14)
1.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_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 0.70752(7) 0.06424(4) 0.19632(6) 0.0835(2) Uani 1 1 d . . . . .
O1 O 0.3013(3) 0.49992(19) 0.1591(3) 0.0461(6) Uani 1 1 d . . . . .
O2 O 0.0894(3) 0.5950(2) 0.0978(4) 0.0619(9) Uani 1 1 d . . . . .
N1 N 0.7141(3) 0.4389(2) 0.2407(4) 0.0438(7) Uani 1 1 d . . . . .
N2 N 0.5470(3) 0.4184(2) 0.1920(4) 0.0420(7) Uani 1 1 d . . . . .
C1 C 0.8994(4) 0.5740(3) 0.3394(5) 0.0519(9) Uani 1 1 d . . . . .
H1A H 0.954048 0.572549 0.450848 0.081(15) Uiso 1 1 calc R . . . .
H1B H 0.885236 0.638087 0.304469 0.089(18) Uiso 1 1 calc R . . . .
H1C H 0.966080 0.541178 0.299249 0.084(17) Uiso 1 1 calc R . . . .
C2 C 0.7320(4) 0.5275(3) 0.2824(4) 0.0392(7) Uani 1 1 d . . . . .
C3 C 0.5791(3) 0.5679(3) 0.2639(3) 0.0360(6) Uani 1 1 d . . . . .
C4 C 0.4698(4) 0.4973(3) 0.2068(4) 0.0367(7) Uani 1 1 d . . . . .
C5 C 0.2352(4) 0.5867(3) 0.1714(4) 0.0413(9) Uani 1 1 d . . . . .
C6 C 0.3524(4) 0.6573(3) 0.2920(4) 0.0371(7) Uani 1 1 d . . . . .
C7 C 0.3765(5) 0.6144(3) 0.4478(4) 0.0466(9) Uani 1 1 d . . . . .
H7A H 0.428639 0.553929 0.460586 0.053(11) Uiso 1 1 calc R . . . .
H7B H 0.270068 0.607400 0.448820 0.045(11) Uiso 1 1 calc R . . . .
H7C H 0.445832 0.654952 0.531257 0.069(14) Uiso 1 1 calc R . . . .
C8 C 0.2684(4) 0.7530(3) 0.2610(4) 0.0407(8) Uani 1 1 d . . . . .
C9 C 0.2346(6) 0.7997(4) 0.3711(6) 0.0651(12) Uani 1 1 d . . . . .
H9 H 0.258579 0.771117 0.465822 0.089(19) Uiso 1 1 calc R . . . .
C10 C 0.1644(8) 0.8899(5) 0.3399(8) 0.0855(18) Uani 1 1 d . . . . .
H10 H 0.144176 0.920823 0.415444 0.11(2) Uiso 1 1 calc R . . . .
C11 C 0.1252(7) 0.9331(4) 0.2021(6) 0.0774(15) Uani 1 1 d . . . . .
H11 H 0.077166 0.992577 0.182449 0.069(14) Uiso 1 1 calc R . . . .
C12 C 0.1575(5) 0.8878(3) 0.0923(5) 0.0636(12) Uani 1 1 d . . . . .
H12 H 0.132880 0.916982 -0.002101 0.071(15) Uiso 1 1 calc R . . . .
C13 C 0.2261(5) 0.7994(3) 0.1208(5) 0.0500(9) Uani 1 1 d . . . . .
H13 H 0.245020 0.769465 0.043710 0.066(15) Uiso 1 1 calc R . . . .
C14 C 0.5240(4) 0.6653(2) 0.2813(4) 0.0349(7) Uani 1 1 d . . . . .
H14 H 0.502072 0.699489 0.185508 0.031(9) Uiso 1 1 calc R . . . .
C15 C 0.6531(4) 0.7214(3) 0.4153(4) 0.0390(7) Uani 1 1 d . . . . .
C16 C 0.6766(5) 0.8156(3) 0.3936(6) 0.0573(10) Uani 1 1 d . . . . .
H16 H 0.611556 0.844108 0.298654 0.072(15) Uiso 1 1 calc R . . . .
C17 C 0.7961(7) 0.8674(4) 0.5121(7) 0.0822(16) Uani 1 1 d . . . . .
H17 H 0.811111 0.930571 0.496470 0.065(13) Uiso 1 1 calc R . . . .
C18 C 0.8925(7) 0.8264(4) 0.6524(7) 0.0791(15) Uani 1 1 d . . . . .
H18 H 0.972806 0.861506 0.731893 0.091(18) Uiso 1 1 calc R . . . .
C19 C 0.8705(5) 0.7337(4) 0.6754(6) 0.0661(14) Uani 1 1 d . . . . .
H19 H 0.936191 0.705783 0.770725 0.078(16) Uiso 1 1 calc R . . . .
C20 C 0.7509(5) 0.6810(3) 0.5577(5) 0.0490(9) Uani 1 1 d . . . . .
H20 H 0.736401 0.618019 0.574497 0.048(11) Uiso 1 1 calc R . . . .
C21 C 0.4898(5) 0.3261(3) 0.1465(4) 0.0436(8) Uani 1 1 d . . . . .
C22 C 0.3191(5) 0.3075(4) 0.0619(6) 0.0649(13) Uani 1 1 d . . . . .
H22 H 0.241596 0.356073 0.031335 0.083(19) Uiso 1 1 calc R . . . .
C23 C 0.2686(6) 0.2151(4) 0.0250(7) 0.0803(17) Uani 1 1 d . . . . .
H23 H 0.155486 0.202035 -0.029529 0.14(3) Uiso 1 1 calc R . . . .
C24 C 0.3817(7) 0.1416(4) 0.0668(6) 0.0675(14) Uani 1 1 d . . . . .
H24 H 0.346077 0.079707 0.042876 0.073(14) Uiso 1 1 calc R . . . .
C25 C 0.5483(6) 0.1631(3) 0.1448(5) 0.0540(10) Uani 1 1 d . . . . .
C26 C 0.6046(5) 0.2535(3) 0.1865(4) 0.0447(8) Uani 1 1 d . . . . .
H26 H 0.718009 0.265809 0.240729 0.053(12) Uiso 1 1 calc R . . . .


_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 C25 1.905(5) . ?
O1 C4 1.368(4) . ?
O1 C5 1.395(5) . ?
O2 C5 1.183(4) . ?
N1 N2 1.386(4) . ?
N1 C2 1.312(5) . ?
N2 C4 1.357(5) . ?
N2 C21 1.408(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.502(5) . ?
C2 C3 1.419(5) . ?
C3 C4 1.339(5) . ?
C3 C14 1.504(5) . ?
C5 C6 1.543(5) . ?
C6 C7 1.538(5) . ?
C6 C8 1.519(5) . ?
C6 C14 1.585(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.387(6) . ?
C8 C13 1.392(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.522(5) . ?
C15 C16 1.387(6) . ?
C15 C20 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(6) . ?
C21 C26 1.385(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(7) . ?
C25 C26 1.376(6) . ?
C26 H26 0.9300 . ?

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
C4 O1 C5 116.2(3) . . ?
C2 N1 N2 105.9(3) . . ?
N1 N2 C21 119.5(3) . . ?
C4 N2 N1 108.2(3) . . ?
C4 N2 C21 132.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.2(3) . . ?
N1 C2 C3 111.7(3) . . ?
C3 C2 C1 128.1(4) . . ?
C2 C3 C14 134.6(3) . . ?
C4 C3 C2 103.7(4) . . ?
C4 C3 C14 121.4(3) . . ?
N2 C4 O1 121.5(3) . . ?
C3 C4 O1 127.8(3) . . ?
C3 C4 N2 110.6(3) . . ?
O1 C5 C6 117.8(3) . . ?
O2 C5 O1 115.7(3) . . ?
O2 C5 C6 126.0(3) . . ?
C5 C6 C14 110.8(3) . . ?
C7 C6 C5 103.2(3) . . ?
C7 C6 C14 111.3(3) . . ?
C8 C6 C5 108.9(3) . . ?
C8 C6 C7 113.1(3) . . ?
C8 C6 C14 109.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 122.3(4) . . ?
C9 C8 C13 116.7(4) . . ?
C13 C8 C6 121.0(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.3(4) . . ?
C12 C13 H13 118.8 . . ?
C3 C14 C6 108.3(3) . . ?
C3 C14 H14 107.1 . . ?
C3 C14 C15 114.4(3) . . ?
C6 C14 H14 107.1 . . ?
C15 C14 C6 112.3(3) . . ?
C15 C14 H14 107.1 . . ?
C16 C15 C14 119.3(3) . . ?
C20 C15 C14 122.0(3) . . ?
C20 C15 C16 118.6(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.4(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 N2 120.6(4) . . ?
C26 C21 N2 119.1(3) . . ?
C26 C21 C22 120.3(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(4) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 Br1 118.9(3) . . ?
C24 C25 C26 122.5(4) . . ?
C26 C25 Br1 118.7(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.0(4) . . ?
C25 C26 H26 120.5 . . ?

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
Br1 C25 C26 C21 178.6(3) . . . . ?
O1 C5 C6 C7 -72.4(4) . . . . ?
O1 C5 C6 C8 167.2(3) . . . . ?
O1 C5 C6 C14 46.8(4) . . . . ?
O2 C5 C6 C7 99.7(4) . . . . ?
O2 C5 C6 C8 -20.7(5) . . . . ?
O2 C5 C6 C14 -141.1(4) . . . . ?
N1 N2 C4 O1 176.3(3) . . . . ?
N1 N2 C4 C3 -0.5(4) . . . . ?
N1 N2 C21 C22 -164.2(4) . . . . ?
N1 N2 C21 C26 15.8(5) . . . . ?
N1 C2 C3 C4 -0.7(4) . . . . ?
N1 C2 C3 C14 -174.7(3) . . . . ?
N2 N1 C2 C1 -178.9(3) . . . . ?
N2 N1 C2 C3 0.4(4) . . . . ?
N2 C21 C22 C23 -177.6(4) . . . . ?
N2 C21 C26 C25 178.6(3) . . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C3 C14 4.6(6) . . . . ?
C2 N1 N2 C4 0.0(4) . . . . ?
C2 N1 N2 C21 -177.0(3) . . . . ?
C2 C3 C4 O1 -175.8(3) . . . . ?
C2 C3 C4 N2 0.7(4) . . . . ?
C2 C3 C14 C6 -163.5(3) . . . . ?
C2 C3 C14 C15 -37.4(5) . . . . ?
C3 C14 C15 C16 138.3(4) . . . . ?
C3 C14 C15 C20 -40.2(5) . . . . ?
C4 O1 C5 O2 162.6(3) . . . . ?
C4 O1 C5 C6 -24.5(5) . . . . ?
C4 N2 C21 C22 19.6(6) . . . . ?
C4 N2 C21 C26 -160.4(4) . . . . ?
C4 C3 C14 C6 23.4(4) . . . . ?
C4 C3 C14 C15 149.5(3) . . . . ?
C5 O1 C4 N2 -176.1(3) . . . . ?
C5 O1 C4 C3 0.1(5) . . . . ?
C5 C6 C8 C9 120.5(4) . . . . ?
C5 C6 C8 C13 -61.5(4) . . . . ?
C5 C6 C14 C3 -43.1(4) . . . . ?
C5 C6 C14 C15 -170.4(3) . . . . ?
C6 C8 C9 C10 176.9(5) . . . . ?
C6 C8 C13 C12 -176.8(4) . . . . ?
C6 C14 C15 C16 -97.6(4) . . . . ?
C6 C14 C15 C20 83.8(4) . . . . ?
C7 C6 C8 C9 6.5(5) . . . . ?
C7 C6 C8 C13 -175.5(3) . . . . ?
C7 C6 C14 C3 71.1(4) . . . . ?
C7 C6 C14 C15 -56.2(4) . . . . ?
C8 C6 C14 C3 -163.1(3) . . . . ?
C8 C6 C14 C15 69.5(3) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C9 C8 C13 C12 1.3(6) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C11 C12 C13 C8 -1.2(7) . . . . ?
C13 C8 C9 C10 -1.2(7) . . . . ?
C14 C3 C4 O1 -0.8(6) . . . . ?
C14 C3 C4 N2 175.7(3) . . . . ?
C14 C6 C8 C9 -118.2(4) . . . . ?
C14 C6 C8 C13 59.8(4) . . . . ?
C14 C15 C16 C17 -178.3(4) . . . . ?
C14 C15 C20 C19 178.1(4) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C15 C20 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
C21 N2 C4 O1 -7.3(6) . . . . ?
C21 N2 C4 C3 176.0(4) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 Br1 -177.4(4) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 C25 C26 C21 -1.0(6) . . . . ?
C26 C21 C22 C23 2.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
