# Supplementary Information (SI) for RSC Medicinal 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. 
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#######################################################################

data_250219b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2426211'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo'
;Sichuan University
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Br N3 O3'
_chemical_formula_sum            'C24 H24 Br N3 O3'
_chemical_formula_weight         482.37
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6793(5)
_cell_length_b                   17.3490(7)
_cell_length_c                   12.0900(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.5510(10)
_cell_angle_gamma                90
_cell_volume                     2237.76(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3671
_reflns_number_total             5137
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.009
_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)+(0.0380P)²+0.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0921
_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.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.97584(3) 0.28576(2) 0.13267(2) 0.06788(11) Uani 1 1 d . . . . .
O1 O 0.69337(16) 0.14371(8) 0.43765(13) 0.0554(4) Uani 1 1 d . . . . .
O2 O 0.62391(14) 0.51926(8) 0.79308(13) 0.0529(4) Uani 1 1 d . . . . .
O3 O 0.74173(13) 0.43658(8) 0.69791(12) 0.0455(3) Uani 1 1 d . . . . .
N1 N 0.60372(17) 0.23737(9) 0.53984(13) 0.0417(4) Uani 1 1 d . . . . .
N2 N 0.54270(15) 0.40483(9) 0.73052(13) 0.0386(4) Uani 1 1 d . . . . .
N3 N 0.61582(16) 0.37179(9) 0.48848(13) 0.0413(4) Uani 1 1 d . . . . .
C1 C 0.8616(2) 0.31117(13) 0.24321(18) 0.0495(5) Uani 1 1 d . . . . .
C2 C 0.8238(2) 0.25558(13) 0.31606(17) 0.0468(5) Uani 1 1 d . . . . .
H2 H 0.854672 0.205572 0.312015 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7389(2) 0.27503(11) 0.39591(16) 0.0412(4) Uani 1 1 d . . . . .
C4 C 0.6795(2) 0.21216(11) 0.46044(16) 0.0425(4) Uani 1 1 d . . . . .
C5 C 0.5285(2) 0.18206(12) 0.60069(18) 0.0482(5) Uani 1 1 d . . . . .
H5A H 0.576755 0.163957 0.665435 0.058 Uiso 1 1 calc R U . . .
H5B H 0.508701 0.137932 0.553857 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4085(2) 0.21868(12) 0.6364(2) 0.0530(5) Uani 1 1 d . . . . .
H6A H 0.352083 0.226882 0.572330 0.064 Uiso 1 1 calc R U . . .
H6B H 0.367470 0.184739 0.687231 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4378(2) 0.29413(12) 0.69173(17) 0.0438(5) Uani 1 1 d . . . . .
C8 C 0.36911(19) 0.33658(12) 0.77111(17) 0.0451(5) Uani 1 1 d . . . . .
C9 C 0.2576(2) 0.32204(16) 0.8243(2) 0.0591(6) Uani 1 1 d . . . . .
H9 H 0.212175 0.277165 0.809719 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2165(2) 0.37565(17) 0.8988(2) 0.0659(7) Uani 1 1 d . . . . .
H10 H 0.142071 0.366996 0.933938 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2846(2) 0.44228(16) 0.9223(2) 0.0623(6) Uani 1 1 d . . . . .
H11 H 0.255176 0.477084 0.973513 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3947(2) 0.45818(13) 0.87150(18) 0.0511(5) Uani 1 1 d . . . . .
H12 H 0.439974 0.502873 0.887748 0.061 Uiso 1 1 calc R U . . .
C13 C 0.43558(19) 0.40500(11) 0.79520(16) 0.0411(4) Uani 1 1 d . . . . .
C14 C 0.54055(18) 0.33547(11) 0.66889(16) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.62805(19) 0.31679(10) 0.57994(15) 0.0370(4) Uani 1 1 d . . . . .
H15 H 0.714083 0.319277 0.611494 0.044 Uiso 1 1 calc R U . . .
C16 C 0.69671(19) 0.35105(11) 0.40419(16) 0.0411(4) Uani 1 1 d . . . . .
C17 C 0.7346(2) 0.40581(12) 0.32799(18) 0.0500(5) Uani 1 1 d . . . . .
H17 H 0.705215 0.456156 0.331835 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8153(2) 0.38566(13) 0.24723(18) 0.0522(5) Uani 1 1 d . . . . .
H18 H 0.838667 0.421962 0.195441 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4876(2) 0.39000(17) 0.4491(2) 0.0699(7) Uani 1 1 d . . . . .
H19A H 0.445232 0.343428 0.426496 0.105 Uiso 1 1 calc R U . . .
H19B H 0.489780 0.424698 0.387410 0.105 Uiso 1 1 calc R U . . .
H19C H 0.443736 0.413812 0.507742 0.105 Uiso 1 1 calc R U . . .
C20 C 0.63844(19) 0.45964(11) 0.74504(16) 0.0401(4) Uani 1 1 d . . . . .
C21 C 0.8559(2) 0.48550(12) 0.70382(18) 0.0484(5) Uani 1 1 d . . . . .
C22 C 0.9484(2) 0.43715(16) 0.6424(3) 0.0731(8) Uani 1 1 d . . . . .
H22A H 0.959903 0.388421 0.679066 0.110 Uiso 1 1 calc R U . . .
H22B H 1.027307 0.463616 0.641312 0.110 Uiso 1 1 calc R U . . .
H22C H 0.916680 0.428775 0.567797 0.110 Uiso 1 1 calc R U . . .
C23 C 0.8311(3) 0.56123(15) 0.6445(2) 0.0707(7) Uani 1 1 d . . . . .
H23A H 0.796205 0.551312 0.571353 0.106 Uiso 1 1 calc R U . . .
H23B H 0.908278 0.589119 0.639707 0.106 Uiso 1 1 calc R U . . .
H23C H 0.773007 0.591253 0.684938 0.106 Uiso 1 1 calc R U . . .
C24 C 0.8985(2) 0.49550(17) 0.8244(2) 0.0679(7) Uani 1 1 d . . . . .
H24A H 0.849889 0.535299 0.857095 0.102 Uiso 1 1 calc R U . . .
H24B H 0.985557 0.509574 0.828991 0.102 Uiso 1 1 calc R U . . .
H24C H 0.887164 0.447955 0.863285 0.102 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 C1 1.901(2) . ?
O1 C4 1.230(2) . ?
O2 C20 1.200(2) . ?
O3 C20 1.326(2) . ?
O3 C21 1.485(2) . ?
N1 C4 1.355(3) . ?
N1 C5 1.470(3) . ?
N1 C15 1.480(2) . ?
N2 C13 1.414(2) . ?
N2 C14 1.415(2) . ?
N2 C20 1.402(2) . ?
N3 C15 1.462(2) . ?
N3 C16 1.412(3) . ?
N3 C19 1.464(3) . ?
C1 C2 1.379(3) . ?
C1 C18 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(3) . ?
C3 C4 1.498(3) . ?
C3 C16 1.399(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.497(3) . ?
C7 C8 1.437(3) . ?
C7 C14 1.349(3) . ?
C8 C9 1.402(3) . ?
C8 C13 1.407(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(3) . ?
C14 C15 1.491(3) . ?
C15 H15 0.9800 . ?
C16 C17 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.516(3) . ?
C21 C23 1.514(3) . ?
C21 C24 1.517(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
C20 O3 C21 120.27(15) . . ?
C4 N1 C5 120.05(16) . . ?
C4 N1 C15 115.53(16) . . ?
C5 N1 C15 122.40(16) . . ?
C13 N2 C14 107.36(15) . . ?
C20 N2 C13 122.20(16) . . ?
C20 N2 C14 129.61(16) . . ?
C15 N3 C19 115.93(17) . . ?
C16 N3 C15 110.05(15) . . ?
C16 N3 C19 114.46(17) . . ?
C2 C1 Br1 120.14(17) . . ?
C2 C1 C18 121.0(2) . . ?
C18 C1 Br1 118.84(16) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.19(18) . . ?
C2 C3 C16 119.93(19) . . ?
C16 C3 C4 120.26(18) . . ?
O1 C4 N1 123.53(19) . . ?
O1 C4 C3 121.88(19) . . ?
N1 C4 C3 114.46(16) . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 110.98(17) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.39(18) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C8 C7 C6 130.08(19) . . ?
C14 C7 C6 121.94(19) . . ?
C14 C7 C8 107.96(18) . . ?
C9 C8 C7 133.2(2) . . ?
C9 C8 C13 119.2(2) . . ?
C13 C8 C7 107.62(17) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.5(2) . . ?
C13 C12 H12 121.2 . . ?
C8 C13 N2 107.27(17) . . ?
C12 C13 N2 130.89(19) . . ?
C12 C13 C8 121.84(19) . . ?
N2 C14 C15 124.64(16) . . ?
C7 C14 N2 109.79(17) . . ?
C7 C14 C15 124.98(18) . . ?
N1 C15 C14 109.39(15) . . ?
N1 C15 H15 108.4 . . ?
N3 C15 N1 110.58(15) . . ?
N3 C15 C14 111.46(15) . . ?
N3 C15 H15 108.4 . . ?
C14 C15 H15 108.4 . . ?
C3 C16 N3 120.09(17) . . ?
C17 C16 N3 120.52(18) . . ?
C17 C16 C3 119.40(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C1 C18 H18 120.1 . . ?
C17 C18 C1 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 O3 126.61(19) . . ?
O2 C20 N2 122.43(18) . . ?
O3 C20 N2 110.96(16) . . ?
O3 C21 C22 102.24(17) . . ?
O3 C21 C23 110.31(19) . . ?
O3 C21 C24 108.80(17) . . ?
C22 C21 C24 111.1(2) . . ?
C23 C21 C22 110.6(2) . . ?
C23 C21 C24 113.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Br1 C1 C2 C3 -179.30(16) . . . . ?
Br1 C1 C18 C17 -178.60(17) . . . . ?
N1 C5 C6 C7 -49.3(2) . . . . ?
N2 C14 C15 N1 175.95(17) . . . . ?
N2 C14 C15 N3 -61.4(2) . . . . ?
N3 C16 C17 C18 178.80(19) . . . . ?
C1 C2 C3 C4 168.51(19) . . . . ?
C1 C2 C3 C16 -2.5(3) . . . . ?
C2 C1 C18 C17 2.9(3) . . . . ?
C2 C3 C4 O1 -7.5(3) . . . . ?
C2 C3 C4 N1 176.63(19) . . . . ?
C2 C3 C16 N3 -176.74(18) . . . . ?
C2 C3 C16 C17 3.7(3) . . . . ?
C3 C16 C17 C18 -1.7(3) . . . . ?
C4 N1 C5 C6 -149.95(19) . . . . ?
C4 N1 C15 N3 58.6(2) . . . . ?
C4 N1 C15 C14 -178.31(17) . . . . ?
C4 C3 C16 N3 12.4(3) . . . . ?
C4 C3 C16 C17 -167.17(19) . . . . ?
C5 N1 C4 O1 -2.7(3) . . . . ?
C5 N1 C4 C3 173.10(18) . . . . ?
C5 N1 C15 N3 -137.64(19) . . . . ?
C5 N1 C15 C14 -14.5(2) . . . . ?
C5 C6 C7 C8 -155.7(2) . . . . ?
C5 C6 C7 C14 26.2(3) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
C6 C7 C8 C13 -178.7(2) . . . . ?
C6 C7 C14 N2 178.35(18) . . . . ?
C6 C7 C14 C15 6.9(3) . . . . ?
C7 C8 C9 C10 179.4(2) . . . . ?
C7 C8 C13 N2 0.6(2) . . . . ?
C7 C8 C13 C12 -178.57(19) . . . . ?
C7 C14 C15 N1 -13.8(3) . . . . ?
C7 C14 C15 N3 108.8(2) . . . . ?
C8 C7 C14 N2 -0.2(2) . . . . ?
C8 C7 C14 C15 -171.68(18) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C8 C13 N2 -179.88(19) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 N2 180.0(2) . . . . ?
C11 C12 C13 C8 -1.0(3) . . . . ?
C13 N2 C14 C7 0.6(2) . . . . ?
C13 N2 C14 C15 172.12(17) . . . . ?
C13 N2 C20 O2 -17.7(3) . . . . ?
C13 N2 C20 O3 163.27(17) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C14 N2 C13 C8 -0.8(2) . . . . ?
C14 N2 C13 C12 178.4(2) . . . . ?
C14 N2 C20 O2 174.11(19) . . . . ?
C14 N2 C20 O3 -4.9(3) . . . . ?
C14 C7 C8 C9 -179.7(2) . . . . ?
C14 C7 C8 C13 -0.3(2) . . . . ?
C15 N1 C4 O1 161.5(2) . . . . ?
C15 N1 C4 C3 -22.7(2) . . . . ?
C15 N1 C5 C6 47.0(3) . . . . ?
C15 N3 C16 C3 22.4(2) . . . . ?
C15 N3 C16 C17 -158.04(18) . . . . ?
C16 N3 C15 N1 -56.1(2) . . . . ?
C16 N3 C15 C14 -178.04(16) . . . . ?
C16 C3 C4 O1 163.5(2) . . . . ?
C16 C3 C4 N1 -12.4(3) . . . . ?
C16 C17 C18 C1 -1.6(3) . . . . ?
C18 C1 C2 C3 -0.8(3) . . . . ?
C19 N3 C15 N1 75.7(2) . . . . ?
C19 N3 C15 C14 -46.2(2) . . . . ?
C19 N3 C16 C3 -110.2(2) . . . . ?
C19 N3 C16 C17 69.3(3) . . . . ?
C20 O3 C21 C22 179.08(19) . . . . ?
C20 O3 C21 C23 -63.2(2) . . . . ?
C20 O3 C21 C24 61.5(2) . . . . ?
C20 N2 C13 C8 -171.28(17) . . . . ?
C20 N2 C13 C12 7.8(3) . . . . ?
C20 N2 C14 C7 170.17(19) . . . . ?
C20 N2 C14 C15 -18.3(3) . . . . ?
C21 O3 C20 O2 1.5(3) . . . . ?
C21 O3 C20 N2 -179.47(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
