# Electronic Supplementary Material (ESI) for ChemComm.
# 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_24b
_database_code_depnum_ccdc_archive 'CCDC 2245007'
loop_
_audit_author_name
_audit_author_address
'chen b'
;Shihezi University
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Br N3 O3'
_chemical_formula_sum            'C24 H18 Br N3 O3'
_chemical_formula_weight         476.32
_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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.11185(14)
_cell_length_b                   13.81714(17)
_cell_length_c                   15.0875(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2107.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      73.6190
_cell_measurement_theta_min      4.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.750
_diffrn_reflns_theta_min         4.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -40.92 -37.00 -30.00   98
  2  ω     23.00  97.00   1.00    1.00    --   40.92-125.00  30.00   74
  3  ω      1.00  82.00   1.00    1.00    --   40.92 -99.00 -90.00   81
  4  ω     34.00 122.00   1.00    1.37    --  107.58-125.00 -30.00   88
  5  ω     94.00 178.00   1.00    1.37    --  107.58 125.00-150.00   84
  6  ω     83.00 178.00   1.00    1.37    --  107.58  35.00  -5.00   95
  7  ω     79.00 178.00   1.00    1.37    --  107.58  30.00  60.00   99
  8  ω     31.00 140.00   1.00    1.37    --  107.58 -77.00 120.00  109
  9  ω   -115.00 -17.00   1.00    1.00    --  -40.92 -37.00-120.00   98
 10  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00-180.00  100
 11  ω     82.00 100.00   1.00    1.37    --  107.58  45.00 150.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0452200000
_diffrn_orient_matrix_UB_12      0.0053521000
_diffrn_orient_matrix_UB_13      -0.0974438000
_diffrn_orient_matrix_UB_21      0.1289571000
_diffrn_orient_matrix_UB_22      -0.0500348000
_diffrn_orient_matrix_UB_23      -0.0291871000
_diffrn_orient_matrix_UB_31      -0.0672657000
_diffrn_orient_matrix_UB_32      -0.0994662000
_diffrn_orient_matrix_UB_33      0.0094400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3983
_reflns_number_total             4198
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.037
_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)+(0.0378P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0707
_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:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 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 0.35697(3) 0.36346(3) 0.94578(3) 0.04783(12) Uani 1 1 d . . . . .
O1 O 0.5502(3) 0.76835(15) 0.89084(16) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.6803(3) 0.87736(17) 0.8309(2) 0.0645(8) Uani 1 1 d . . . . .
O3 O 0.6690(2) 0.30946(16) 0.76549(14) 0.0423(5) Uani 1 1 d . . . . .
N1 N 0.9273(3) 0.7721(3) 0.7071(2) 0.0662(10) Uani 1 1 d . . . . .
N2 N 0.8982(3) 0.21950(19) 0.60612(19) 0.0417(6) Uani 1 1 d . . . . .
N3 N 0.8104(3) 0.1341(2) 0.71673(17) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.4107(3) 0.6583(2) 0.9614(2) 0.0398(7) Uani 1 1 d . . . . .
H1 H 0.372757 0.711066 0.992722 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3649(3) 0.5662(2) 0.9747(2) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.294731 0.554408 1.015116 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4222(3) 0.4899(2) 0.92822(19) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.5263(3) 0.5037(2) 0.87114(19) 0.0294(6) Uani 1 1 d . . . . .
H4 H 0.565188 0.450162 0.841449 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5748(3) 0.5979(2) 0.85706(18) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.5129(3) 0.6738(2) 0.9021(2) 0.0321(6) Uani 1 1 d . . . . .
C7 C 0.6873(3) 0.6190(2) 0.80071(18) 0.0285(6) Uani 1 1 d . . . . .
C8 C 0.7234(3) 0.7138(2) 0.7933(2) 0.0353(7) Uani 1 1 d . . . . .
C9 C 0.6527(4) 0.7930(2) 0.8373(2) 0.0421(7) Uani 1 1 d . . . . .
C10 C 0.8376(4) 0.7451(3) 0.7437(2) 0.0440(8) Uani 1 1 d . . . . .
C11 C 0.7642(3) 0.5382(2) 0.75830(19) 0.0312(6) Uani 1 1 d . . . . .
H11A H 0.782481 0.488527 0.803940 0.037 Uiso 1 1 calc R U . . .
H11B H 0.850430 0.564263 0.738293 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6962(3) 0.4885(2) 0.67851(19) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.606778 0.466168 0.698109 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6779(3) 0.55464(19) 0.59911(19) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.5541(3) 0.5625(2) 0.5601(2) 0.0347(6) Uani 1 1 d . . . . .
H14 H 0.480172 0.531195 0.586340 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5377(3) 0.6161(2) 0.4823(2) 0.0393(7) Uani 1 1 d . . . . .
H15 H 0.452549 0.621826 0.456291 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6443(3) 0.6606(2) 0.4436(2) 0.0369(6) Uani 1 1 d . . . . .
H16 H 0.632931 0.696048 0.390142 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7677(3) 0.6542(2) 0.4818(2) 0.0352(7) Uani 1 1 d . . . . .
H17 H 0.840995 0.686025 0.455359 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7846(3) 0.6010(2) 0.5592(2) 0.0333(6) Uani 1 1 d . . . . .
H18 H 0.869946 0.596268 0.585170 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7757(4) 0.3991(2) 0.6498(2) 0.0409(7) Uani 1 1 d . . . . .
H19A H 0.755757 0.385121 0.586869 0.049 Uiso 1 1 calc R U . . .
H19B H 0.871152 0.414374 0.654090 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7480(3) 0.3095(2) 0.7039(2) 0.0326(6) Uani 1 1 d . . . . .
C21 C 0.8188(3) 0.2224(2) 0.6764(2) 0.0332(6) Uani 1 1 d . . . . .
C22 C 0.8889(4) 0.0733(2) 0.6695(3) 0.0497(9) Uani 1 1 d . . . . .
H22 H 0.904068 0.006585 0.680998 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9417(4) 0.1266(3) 0.6025(3) 0.0510(9) Uani 1 1 d . . . . .
H23 H 1.000901 0.102133 0.559029 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7336(5) 0.1078(3) 0.7955(2) 0.0552(10) Uani 1 1 d . . . . .
H24A H 0.773426 0.137666 0.848018 0.083 Uiso 1 1 calc R U . . .
H24B H 0.733483 0.037259 0.802422 0.083 Uiso 1 1 calc R U . . .
H24C H 0.642491 0.130843 0.788764 0.083 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 C3 1.886(3) . ?
O1 C6 1.370(4) . ?
O1 C9 1.358(4) . ?
O2 C9 1.202(4) . ?
O3 C20 1.226(4) . ?
N1 C10 1.126(5) . ?
N2 C21 1.330(4) . ?
N2 C23 1.358(4) . ?
N3 C21 1.367(4) . ?
N3 C22 1.358(5) . ?
N3 C24 1.465(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(5) . ?
C1 C6 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C3 C4 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(4) . ?
C5 C6 1.397(4) . ?
C5 C7 1.450(4) . ?
C7 C8 1.364(4) . ?
C7 C11 1.503(4) . ?
C8 C9 1.466(5) . ?
C8 C10 1.442(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.548(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.518(4) . ?
C12 C19 1.536(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(4) . ?
C20 C21 1.460(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C9 O1 C6 121.5(3) . . ?
C21 N2 C23 104.8(3) . . ?
C21 N3 C24 128.0(3) . . ?
C22 N3 C21 106.4(3) . . ?
C22 N3 C24 125.6(3) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 Br1 119.0(2) . . ?
C4 C3 Br1 119.0(2) . . ?
C4 C3 C2 122.0(3) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C7 123.2(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C7 119.0(3) . . ?
O1 C6 C1 115.6(3) . . ?
O1 C6 C5 122.2(3) . . ?
C1 C6 C5 122.2(3) . . ?
C5 C7 C11 120.4(2) . . ?
C8 C7 C5 116.8(3) . . ?
C8 C7 C11 122.6(3) . . ?
C7 C8 C9 123.3(3) . . ?
C7 C8 C10 123.0(3) . . ?
C10 C8 C9 113.6(3) . . ?
O1 C9 C8 117.0(3) . . ?
O2 C9 O1 117.9(3) . . ?
O2 C9 C8 125.1(3) . . ?
N1 C10 C8 177.6(4) . . ?
C7 C11 H11A 108.4 . . ?
C7 C11 H11B 108.4 . . ?
C7 C11 C12 115.5(2) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12 108.0 . . ?
C13 C12 C11 113.6(2) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C19 109.0(2) . . ?
C19 C12 C11 110.1(3) . . ?
C19 C12 H12 108.0 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 C12 121.6(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C12 C19 H19A 108.7 . . ?
C12 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C12 114.2(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
O3 C20 C19 122.1(3) . . ?
O3 C20 C21 122.4(3) . . ?
C21 C20 C19 115.6(3) . . ?
N2 C21 N3 111.4(3) . . ?
N2 C21 C20 123.2(3) . . ?
N3 C21 C20 125.3(3) . . ?
N3 C22 H22 126.7 . . ?
N3 C22 C23 106.5(3) . . ?
C23 C22 H22 126.7 . . ?
N2 C23 H23 124.6 . . ?
C22 C23 N2 110.8(3) . . ?
C22 C23 H23 124.6 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 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 C3 C4 C5 179.4(2) . . . . ?
O3 C20 C21 N2 175.4(3) . . . . ?
O3 C20 C21 N3 -2.8(5) . . . . ?
N3 C22 C23 N2 -0.1(4) . . . . ?
C1 C2 C3 Br1 -179.2(2) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C2 C1 C6 O1 178.1(3) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C7 177.6(3) . . . . ?
C4 C5 C6 O1 -178.0(3) . . . . ?
C4 C5 C6 C1 2.5(4) . . . . ?
C4 C5 C7 C8 -179.9(3) . . . . ?
C4 C5 C7 C11 -3.9(4) . . . . ?
C5 C7 C8 C9 -1.5(4) . . . . ?
C5 C7 C8 C10 176.4(3) . . . . ?
C5 C7 C11 C12 75.1(3) . . . . ?
C6 O1 C9 O2 -179.6(3) . . . . ?
C6 O1 C9 C8 -1.1(4) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C5 C7 C8 -1.9(4) . . . . ?
C6 C5 C7 C11 174.1(3) . . . . ?
C7 C5 C6 O1 3.8(4) . . . . ?
C7 C5 C6 C1 -175.6(3) . . . . ?
C7 C8 C9 O1 3.0(5) . . . . ?
C7 C8 C9 O2 -178.6(3) . . . . ?
C7 C11 C12 C13 65.2(3) . . . . ?
C7 C11 C12 C19 -172.2(2) . . . . ?
C8 C7 C11 C12 -109.1(3) . . . . ?
C9 O1 C6 C1 177.3(3) . . . . ?
C9 O1 C6 C5 -2.2(5) . . . . ?
C10 C8 C9 O1 -175.0(3) . . . . ?
C10 C8 C9 O2 3.4(5) . . . . ?
C11 C7 C8 C9 -177.4(3) . . . . ?
C11 C7 C8 C10 0.5(5) . . . . ?
C11 C12 C13 C14 -128.8(3) . . . . ?
C11 C12 C13 C18 57.2(4) . . . . ?
C11 C12 C19 C20 82.3(3) . . . . ?
C12 C13 C14 C15 -174.3(3) . . . . ?
C12 C13 C18 C17 174.1(3) . . . . ?
C12 C19 C20 O3 -0.4(5) . . . . ?
C12 C19 C20 C21 178.0(3) . . . . ?
C13 C12 C19 C20 -152.5(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C19 C12 C13 C14 108.1(3) . . . . ?
C19 C12 C13 C18 -66.0(4) . . . . ?
C19 C20 C21 N2 -3.0(4) . . . . ?
C19 C20 C21 N3 178.8(3) . . . . ?
C21 N2 C23 C22 0.3(4) . . . . ?
C21 N3 C22 C23 -0.1(4) . . . . ?
C22 N3 C21 N2 0.3(4) . . . . ?
C22 N3 C21 C20 178.7(3) . . . . ?
C23 N2 C21 N3 -0.3(4) . . . . ?
C23 N2 C21 C20 -178.8(3) . . . . ?
C24 N3 C21 N2 180.0(3) . . . . ?
C24 N3 C21 C20 -1.6(5) . . . . ?
C24 N3 C22 C23 -179.8(3) . . . . ?

_olex2_date_sample_data_collection 2022-12-28
_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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.534
