# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2348301'
loop_
_audit_author_name
_audit_author_address
'Xuesen Fan'
;Henan Normal University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 Br N2 O'
_chemical_formula_sum            'C19 H17 Br N2 O'
_chemical_formula_weight         369.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6641(9)
_cell_length_b                   7.1775(2)
_cell_length_c                   15.5658(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.601(3)
_cell_angle_gamma                90
_cell_volume                     3452.41(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9200
_cell_measurement_theta_min      5.7170
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.318
_diffrn_reflns_theta_min         5.727
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  34.00   1.00    1.00    --  -35.62  27.00 -93.00   73
  2  ω    -81.00 -20.00   1.00    1.00    --  -35.62 -27.00 103.00   61
  3  ω     -9.00  17.00   1.00    1.00    --   35.62 -27.00 103.00   26
  4  ω     35.00  60.00   1.00    1.00    --   35.62  27.00 -93.00   25
  5  ω     89.00 153.00   1.00    1.00    --  106.81  27.00 -93.00   64
  6  ω     38.00 103.00   1.00    1.00    --  106.81 -27.00 103.00   65
  7  ω   -105.00 -66.00   1.00    1.00    --  -35.62-178.00 -90.00   39
  8  ω     67.00 103.00   1.00    1.00    --   35.62 178.00  60.00   36
  9  ω      7.00  73.00   1.00    1.00    --   35.62 -99.00-180.00   66
 10  ω     19.00 102.00   1.00    1.00    --   35.62  57.00 -60.00   83
 11  ω     59.00  85.00   1.00    1.00    --  106.81-111.00-150.00   26
 12  ω    105.00 144.00   1.00    1.00    --  106.81 111.00 150.00   39
 13  ω    113.00 173.00   1.00    1.00    --  106.81  77.00 -90.00   60
 14  ω    148.00 173.00   1.00    1.00    --  106.81 111.00 150.00   25
 15  ω     58.00 122.00   1.00    1.00    --  106.81 -61.00  60.00   64
 16  ω     45.00  87.00   1.00    1.00    --  106.81-111.00  60.00   42
 17  ω     42.00 122.00   1.00    1.00    --  106.81 -45.00-180.00   80
 18  ω     65.00  95.00   1.00    1.00    --  106.81 -95.00 150.00   30
 19  ω     48.00 108.00   1.00    1.00    --  106.81-111.00  90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0061802000
_diffrn_orient_matrix_UB_12      -0.0760441000
_diffrn_orient_matrix_UB_13      -0.0944886000
_diffrn_orient_matrix_UB_21      0.0494593000
_diffrn_orient_matrix_UB_22      -0.0068871000
_diffrn_orient_matrix_UB_23      0.0100999000
_diffrn_orient_matrix_UB_31      0.0006420000
_diffrn_orient_matrix_UB_32      -0.2005792000
_diffrn_orient_matrix_UB_33      0.0355366000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2719
_reflns_number_total             3291
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.127
_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)+(0.0592P)²+3.4788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1361
_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 Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 0.51655(2) 1.13653(7) 0.11711(3) 0.0760(2) Uani 1 1 d . . . . .
O1 O 0.60919(10) 0.1988(4) 0.41750(17) 0.0642(7) Uani 1 1 d . . . . .
N1 N 0.61432(8) 0.4472(3) 0.32845(15) 0.0397(6) Uani 1 1 d . . . . .
N2 N 0.63327(8) 0.4918(4) 0.25467(16) 0.0391(5) Uani 1 1 d . . . . .
C1 C 0.60675(9) 0.6344(4) 0.21146(19) 0.0377(6) Uani 1 1 d . . . . .
C2 C 0.60375(11) 0.7016(5) 0.1271(2) 0.0481(8) Uani 1 1 d . . . . .
H2 H 0.619632 0.648100 0.089815 0.058 Uiso 1 1 calc R U . . .
C3 C 0.57635(12) 0.8512(5) 0.0997(2) 0.0534(9) Uani 1 1 d . . . . .
H3 H 0.573439 0.898122 0.043045 0.064 Uiso 1 1 calc R U . . .
C4 C 0.55345(10) 0.9303(5) 0.1560(2) 0.0471(7) Uani 1 1 d . . . . .
C5 C 0.55637(10) 0.8645(4) 0.2411(2) 0.0415(7) Uani 1 1 d . . . . .
H5 H 0.540997 0.920249 0.278727 0.050 Uiso 1 1 calc R U . . .
C6 C 0.58294(9) 0.7134(4) 0.26745(18) 0.0357(6) Uani 1 1 d . . . . .
C7 C 0.59211(10) 0.6103(4) 0.35533(18) 0.0359(6) Uani 1 1 d . . . . .
C8 C 0.62221(10) 0.7208(4) 0.42560(18) 0.0382(6) Uani 1 1 d . . . . .
H8 H 0.612680 0.836799 0.440068 0.046 Uiso 1 1 calc R U . . .
C9 C 0.66088(10) 0.6662(4) 0.46814(19) 0.0419(7) Uani 1 1 d . . . . .
H9 H 0.669832 0.549755 0.452915 0.050 Uiso 1 1 calc R U . . .
C10 C 0.69154(10) 0.7676(5) 0.53673(19) 0.0432(7) Uani 1 1 d . . . . .
C11 C 0.68539(12) 0.9516(5) 0.5576(2) 0.0549(8) Uani 1 1 d . . . . .
H11 H 0.661356 1.016526 0.527006 0.066 Uiso 1 1 calc R U . . .
C12 C 0.71491(15) 1.0391(7) 0.6238(3) 0.0728(12) Uani 1 1 d . . . . .
H12 H 0.710308 1.162183 0.638090 0.087 Uiso 1 1 calc R U . . .
C13 C 0.75103(14) 0.9463(8) 0.6689(3) 0.0752(13) Uani 1 1 d . . . . .
H13 H 0.770768 1.006560 0.713202 0.090 Uiso 1 1 calc R U . . .
C14 C 0.75773(12) 0.7667(8) 0.6485(2) 0.0676(11) Uani 1 1 d . . . . .
H14 H 0.782192 0.703842 0.678675 0.081 Uiso 1 1 calc R U . . .
C15 C 0.72830(11) 0.6767(6) 0.5831(2) 0.0540(9) Uani 1 1 d . . . . .
H15 H 0.733151 0.553255 0.569841 0.065 Uiso 1 1 calc R U . . .
C16 C 0.55065(11) 0.5552(5) 0.3847(2) 0.0499(8) Uani 1 1 d . . . . .
H16A H 0.532041 0.486915 0.338404 0.075 Uiso 1 1 calc R U . . .
H16B H 0.536035 0.665510 0.397608 0.075 Uiso 1 1 calc R U . . .
H16C H 0.557916 0.478846 0.436434 0.075 Uiso 1 1 calc R U . . .
C17 C 0.62049(11) 0.2692(5) 0.3547(2) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.64529(12) 0.1792(5) 0.2923(2) 0.0533(8) Uani 1 1 d . . . . .
H18A H 0.675921 0.171245 0.318971 0.064 Uiso 1 1 calc R U . . .
H18B H 0.634368 0.055225 0.275431 0.064 Uiso 1 1 calc R U . . .
C19 C 0.63723(13) 0.3093(5) 0.2134(2) 0.0530(8) Uani 1 1 d . . . . .
H19A H 0.661275 0.307941 0.184021 0.064 Uiso 1 1 calc R U . . .
H19B H 0.610849 0.276757 0.171462 0.064 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 C4 1.901(3) . ?
O1 C17 1.222(4) . ?
N1 N2 1.443(3) . ?
N1 C7 1.473(4) . ?
N1 C17 1.342(4) . ?
N2 C1 1.399(4) . ?
N2 C19 1.476(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.391(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(5) . ?
C4 C5 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C6 C7 1.526(4) . ?
C7 C8 1.509(4) . ?
C7 C16 1.533(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.318(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.469(4) . ?
C10 C11 1.384(5) . ?
C10 C15 1.391(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.520(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.519(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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
N2 N1 C7 110.9(2) . . ?
C17 N1 N2 113.3(2) . . ?
C17 N1 C7 135.8(3) . . ?
N1 N2 C19 103.8(2) . . ?
C1 N2 N1 103.6(2) . . ?
C1 N2 C19 122.6(3) . . ?
C2 C1 N2 128.4(3) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 N2 110.3(2) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 Br1 119.4(2) . . ?
C3 C4 C5 122.1(3) . . ?
C5 C4 Br1 118.5(2) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C7 109.9(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 129.2(3) . . ?
N1 C7 C6 98.1(2) . . ?
N1 C7 C8 111.0(2) . . ?
N1 C7 C16 111.9(3) . . ?
C6 C7 C16 112.6(2) . . ?
C8 C7 C6 111.2(2) . . ?
C8 C7 C16 111.4(2) . . ?
C7 C8 H8 117.3 . . ?
C9 C8 C7 125.3(3) . . ?
C9 C8 H8 117.3 . . ?
C8 C9 H9 116.1 . . ?
C8 C9 C10 127.8(3) . . ?
C10 C9 H9 116.1 . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 C15 118.1(3) . . ?
C15 C10 C9 119.4(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 N1 126.0(3) . . ?
O1 C17 C18 128.2(3) . . ?
N1 C17 C18 105.7(3) . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 C17 103.7(3) . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
N2 C19 C18 102.1(3) . . ?
N2 C19 H19A 111.4 . . ?
N2 C19 H19B 111.4 . . ?
C18 C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
H19A C19 H19B 109.2 . . ?

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 C4 C5 C6 179.2(2) . . . . ?
O1 C17 C18 C19 162.5(4) . . . . ?
N1 N2 C1 C2 -164.3(3) . . . . ?
N1 N2 C1 C6 18.3(3) . . . . ?
N1 N2 C19 C18 -32.2(3) . . . . ?
N1 C7 C8 C9 -10.1(4) . . . . ?
N1 C17 C18 C19 -19.4(4) . . . . ?
N2 N1 C7 C6 24.7(3) . . . . ?
N2 N1 C7 C8 -91.7(3) . . . . ?
N2 N1 C7 C16 143.1(2) . . . . ?
N2 N1 C17 O1 176.9(3) . . . . ?
N2 N1 C17 C18 -1.3(4) . . . . ?
N2 C1 C2 C3 -177.0(3) . . . . ?
N2 C1 C6 C5 176.1(3) . . . . ?
N2 C1 C6 C7 -3.1(3) . . . . ?
C1 N2 C19 C18 -148.5(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C6 C7 N1 -12.9(3) . . . . ?
C1 C6 C7 C8 103.3(3) . . . . ?
C1 C6 C7 C16 -130.8(3) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C2 C3 C4 Br1 179.4(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 N1 168.0(3) . . . . ?
C5 C6 C7 C8 -75.7(4) . . . . ?
C5 C6 C7 C16 50.1(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C7 C8 C9 -118.2(3) . . . . ?
C7 N1 N2 C1 -27.9(3) . . . . ?
C7 N1 N2 C19 -157.0(3) . . . . ?
C7 N1 C17 O1 -4.4(6) . . . . ?
C7 N1 C17 C18 177.4(3) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 C9 C10 C11 -9.1(5) . . . . ?
C8 C9 C10 C15 170.8(3) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C9 C10 C15 C14 -179.5(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C10 0.3(6) . . . . ?
C15 C10 C11 C12 -1.1(5) . . . . ?
C16 C7 C8 C9 115.3(3) . . . . ?
C17 N1 N2 C1 151.1(3) . . . . ?
C17 N1 N2 C19 22.0(3) . . . . ?
C17 N1 C7 C6 -153.9(3) . . . . ?
C17 N1 C7 C8 89.6(4) . . . . ?
C17 N1 C7 C16 -35.6(5) . . . . ?
C17 C18 C19 N2 31.6(3) . . . . ?
C19 N2 C1 C2 -47.8(5) . . . . ?
C19 N2 C1 C6 134.7(3) . . . . ?

_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.746
