# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_190515h
_database_code_depnum_ccdc_archive 'CCDC 1949074'
loop_
_audit_author_name
_audit_author_address
AD
;Qufu Normal University
China
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H11.50 Br N3 O'
_chemical_formula_weight         293.65

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2294(8)
_cell_length_b                   10.6907(8)
_cell_length_c                   11.7250(9)
_cell_angle_alpha                98.227(2)
_cell_angle_beta                 103.378(3)
_cell_angle_gamma                91.2920(10)
_cell_volume                     1232.54(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1544
_cell_measurement_theta_min      2.723
_cell_measurement_theta_max      27.715

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3500
_exptl_absorpt_correction_T_max  0.5563
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5903
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.1421
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4092
_reflns_number_gt                1936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0949P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0044(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4092
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32738(12) 0.84078(10) 0.89716(9) 0.0799(5) Uani 1 1 d . . .
Br2 Br 0.62554(12) -0.35154(11) 0.07826(10) 0.0905(5) Uani 1 1 d . . .
N1 N 0.1706(6) 0.2183(7) 0.3716(6) 0.0496(18) Uani 1 1 d . . .
N2 N 0.3075(7) 0.2226(8) 0.3893(7) 0.064(2) Uani 1 1 d . . .
N3 N 0.3539(6) 0.3137(7) 0.4767(7) 0.058(2) Uani 1 1 d . . .
N4 N 0.7330(6) 0.2636(7) 0.6129(6) 0.0491(18) Uani 1 1 d . . .
N5 N 0.8626(7) 0.2614(8) 0.6004(7) 0.068(2) Uani 1 1 d . . .
N6 N 0.8662(7) 0.1682(8) 0.5154(8) 0.068(2) Uani 1 1 d . . .
O1 O 0.0671(6) 0.2015(6) 0.1686(5) 0.0648(18) Uani 1 1 d . . .
O2 O 0.7314(6) 0.2854(6) 0.8149(5) 0.0692(18) Uani 1 1 d . . .
C1 C 0.0844(9) 0.1364(9) 0.2663(8) 0.057(2) Uani 1 1 d . . .
H1 H -0.0037 0.1199 0.2823 0.069 Uiso 1 1 calc R . .
C2 C 0.1429(11) 0.0115(9) 0.2343(10) 0.084(4) Uani 1 1 d . . .
H2A H 0.2105 -0.0087 0.3009 0.101 Uiso 1 1 calc R . .
H2B H 0.0731 -0.0564 0.2099 0.101 Uiso 1 1 calc R . .
C3 C 0.2038(12) 0.0314(12) 0.1345(10) 0.102(4) Uani 1 1 d . . .
H3 H 0.2604 -0.0212 0.1009 0.123 Uiso 1 1 calc R . .
C4 C 0.1542(11) 0.1545(11) 0.0996(9) 0.084(3) Uani 1 1 d . . .
H4A H 0.2299 0.2150 0.1109 0.101 Uiso 1 1 calc R . .
H4B H 0.1076 0.1418 0.0164 0.101 Uiso 1 1 calc R . .
C5 C 0.1331(8) 0.3050(8) 0.4474(7) 0.048(2) Uani 1 1 d . . .
H5 H 0.0457 0.3200 0.4536 0.058 Uiso 1 1 calc R . .
C6 C 0.2505(7) 0.3693(8) 0.5160(7) 0.042(2) Uani 1 1 d . . .
C7 C 0.2693(8) 0.4771(8) 0.6096(7) 0.046(2) Uani 1 1 d . . .
C8 C 0.3864(8) 0.5570(8) 0.6379(7) 0.051(2) Uani 1 1 d . . .
H8 H 0.4536 0.5380 0.5977 0.061 Uiso 1 1 calc R . .
C9 C 0.4055(9) 0.6639(9) 0.7244(7) 0.058(2) Uani 1 1 d . . .
H9 H 0.4849 0.7147 0.7435 0.069 Uiso 1 1 calc R . .
C10 C 0.3026(9) 0.6926(8) 0.7814(6) 0.049(2) Uani 1 1 d . . .
C11 C 0.1853(9) 0.6158(9) 0.7556(8) 0.059(3) Uani 1 1 d . . .
H11 H 0.1179 0.6355 0.7953 0.071 Uiso 1 1 calc R . .
C12 C 0.1700(8) 0.5117(9) 0.6717(7) 0.052(2) Uani 1 1 d . . .
H12 H 0.0907 0.4611 0.6545 0.062 Uiso 1 1 calc R . .
C13 C 0.6967(9) 0.3450(9) 0.7110(8) 0.065(3) Uani 1 1 d . . .
H13 H 0.5994 0.3547 0.6912 0.078 Uiso 1 1 calc R . .
C14 C 0.7704(10) 0.4770(9) 0.7425(10) 0.081(3) Uani 1 1 d . . .
H14A H 0.8115 0.4952 0.6796 0.098 Uiso 1 1 calc R . .
H14B H 0.7091 0.5422 0.7565 0.098 Uiso 1 1 calc R . .
C15 C 0.8766(12) 0.4680(11) 0.8551(10) 0.096(4) Uani 1 1 d . . .
H15A H 0.9641 0.4561 0.8377 0.115 Uiso 1 1 calc R . .
H15B H 0.8825 0.5444 0.9122 0.115 Uiso 1 1 calc R . .
C16 C 0.8325(12) 0.3589(11) 0.9009(10) 0.095(4) Uani 1 1 d . . .
H16A H 0.9085 0.3078 0.9246 0.114 Uiso 1 1 calc R . .
H16B H 0.7987 0.3874 0.9704 0.114 Uiso 1 1 calc R . .
C17 C 0.6568(8) 0.1730(8) 0.5358(7) 0.050(2) Uani 1 1 d . . .
H17 H 0.5651 0.1550 0.5260 0.060 Uiso 1 1 calc R . .
C18 C 0.7404(7) 0.1109(8) 0.4731(7) 0.048(2) Uani 1 1 d . . .
C19 C 0.7131(8) 0.0021(8) 0.3782(7) 0.049(2) Uani 1 1 d . . .
C20 C 0.8160(8) -0.0724(9) 0.3518(9) 0.059(3) Uani 1 1 d . . .
H20 H 0.9039 -0.0502 0.3948 0.071 Uiso 1 1 calc R . .
C21 C 0.7929(9) -0.1769(10) 0.2652(9) 0.069(3) Uani 1 1 d . . .
H21 H 0.8627 -0.2259 0.2501 0.082 Uiso 1 1 calc R . .
C22 C 0.6603(9) -0.2063(9) 0.2006(8) 0.060(3) Uani 1 1 d . . .
C23 C 0.5561(9) -0.1375(9) 0.2220(9) 0.060(3) Uani 1 1 d . . .
H23 H 0.4687 -0.1605 0.1782 0.072 Uiso 1 1 calc R . .
C24 C 0.5816(7) -0.0333(9) 0.3092(8) 0.058(3) Uani 1 1 d . . .
H24 H 0.5107 0.0148 0.3230 0.070 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 C10 1.904(8) . ?
Br2 C22 1.923(9) . ?
N1 C5 1.317(10) . ?
N1 N2 1.365(9) . ?
N1 C1 1.489(11) . ?
N2 N3 1.301(9) . ?
N3 C6 1.364(9) . ?
N4 C17 1.324(10) . ?
N4 N5 1.368(9) . ?
N4 C13 1.465(11) . ?
N5 N6 1.312(10) . ?
N6 C18 1.363(10) . ?
O1 C4 1.392(10) . ?
O1 C1 1.403(10) . ?
O2 C16 1.399(11) . ?
O2 C13 1.430(11) . ?
C1 C2 1.509(12) . ?
C1 H1 0.9800 . ?
C2 C3 1.485(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(14) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.385(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(11) . ?
C7 C8 1.402(11) . ?
C7 C12 1.407(11) . ?
C8 C9 1.393(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(12) . ?
C11 C12 1.356(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.539(13) . ?
C13 H13 0.9800 . ?
C14 C15 1.520(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.457(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.375(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.462(12) . ?
C19 C20 1.399(12) . ?
C19 C24 1.412(11) . ?
C20 C21 1.374(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(12) . ?
C23 C24 1.375(12) . ?
C23 H23 0.9300 . ?
C24 H24 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
C5 N1 N2 110.9(7) . . ?
C5 N1 C1 128.2(7) . . ?
N2 N1 C1 120.3(7) . . ?
N3 N2 N1 106.4(6) . . ?
N2 N3 C6 110.2(6) . . ?
C17 N4 N5 110.1(7) . . ?
C17 N4 C13 127.6(7) . . ?
N5 N4 C13 121.7(7) . . ?
N6 N5 N4 107.2(7) . . ?
N5 N6 C18 108.9(7) . . ?
C4 O1 C1 108.0(7) . . ?
C16 O2 C13 110.0(8) . . ?
O1 C1 N1 108.6(8) . . ?
O1 C1 C2 108.1(8) . . ?
N1 C1 C2 113.6(7) . . ?
O1 C1 H1 108.8 . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C3 C2 C1 104.1(9) . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 C4 105.1(8) . . ?
C2 C3 H3 127.4 . . ?
C4 C3 H3 127.4 . . ?
O1 C4 C3 109.7(8) . . ?
O1 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O1 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C6 106.0(7) . . ?
N1 C5 H5 127.0 . . ?
C6 C5 H5 127.0 . . ?
N3 C6 C5 106.5(7) . . ?
N3 C6 C7 123.5(7) . . ?
C5 C6 C7 130.0(7) . . ?
C8 C7 C12 116.5(8) . . ?
C8 C7 C6 120.7(7) . . ?
C12 C7 C6 122.7(8) . . ?
C9 C8 C7 122.1(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 118.1(9) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 Br1 120.7(7) . . ?
C9 C10 Br1 118.0(7) . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 122.7(8) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
O2 C13 N4 108.5(7) . . ?
O2 C13 C14 106.8(7) . . ?
N4 C13 C14 114.1(9) . . ?
O2 C13 H13 109.1 . . ?
N4 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C15 C14 C13 103.7(8) . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 105.4(8) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
O2 C16 C15 110.7(9) . . ?
O2 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 C18 106.1(7) . . ?
N4 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N6 C18 C17 107.7(8) . . ?
N6 C18 C19 121.6(8) . . ?
C17 C18 C19 130.8(7) . . ?
C20 C19 C24 116.7(9) . . ?
C20 C19 C18 121.6(8) . . ?
C24 C19 C18 121.7(8) . . ?
C21 C20 C19 122.8(8) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 117.3(9) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 Br2 119.3(7) . . ?
C21 C22 Br2 118.0(7) . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C19 121.5(8) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?

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
C5 N1 N2 N3 -0.4(10) . . . . ?
C1 N1 N2 N3 171.2(8) . . . . ?
N1 N2 N3 C6 -0.3(10) . . . . ?
C17 N4 N5 N6 -0.4(10) . . . . ?
C13 N4 N5 N6 171.5(8) . . . . ?
N4 N5 N6 C18 0.2(10) . . . . ?
C4 O1 C1 N1 100.9(8) . . . . ?
C4 O1 C1 C2 -22.8(10) . . . . ?
C5 N1 C1 O1 87.2(11) . . . . ?
N2 N1 C1 O1 -82.7(9) . . . . ?
C5 N1 C1 C2 -152.4(9) . . . . ?
N2 N1 C1 C2 37.7(12) . . . . ?
O1 C1 C2 C3 20.7(11) . . . . ?
N1 C1 C2 C3 -99.9(10) . . . . ?
C1 C2 C3 C4 -10.8(12) . . . . ?
C1 O1 C4 C3 15.7(12) . . . . ?
C2 C3 C4 O1 -2.3(13) . . . . ?
N2 N1 C5 C6 0.8(10) . . . . ?
C1 N1 C5 C6 -169.8(8) . . . . ?
N2 N3 C6 C5 0.8(10) . . . . ?
N2 N3 C6 C7 -177.5(8) . . . . ?
N1 C5 C6 N3 -1.0(10) . . . . ?
N1 C5 C6 C7 177.1(8) . . . . ?
N3 C6 C7 C8 21.8(12) . . . . ?
C5 C6 C7 C8 -156.0(9) . . . . ?
N3 C6 C7 C12 -161.9(8) . . . . ?
C5 C6 C7 C12 20.3(14) . . . . ?
C12 C7 C8 C9 1.1(12) . . . . ?
C6 C7 C8 C9 177.7(8) . . . . ?
C7 C8 C9 C10 -1.7(13) . . . . ?
C8 C9 C10 C11 1.6(12) . . . . ?
C8 C9 C10 Br1 -178.7(6) . . . . ?
C9 C10 C11 C12 -1.0(13) . . . . ?
Br1 C10 C11 C12 179.2(6) . . . . ?
C10 C11 C12 C7 0.5(13) . . . . ?
C8 C7 C12 C11 -0.5(12) . . . . ?
C6 C7 C12 C11 -177.0(8) . . . . ?
C16 O2 C13 N4 115.3(9) . . . . ?
C16 O2 C13 C14 -8.2(11) . . . . ?
C17 N4 C13 O2 90.7(9) . . . . ?
N5 N4 C13 O2 -79.7(10) . . . . ?
C17 N4 C13 C14 -150.3(8) . . . . ?
N5 N4 C13 C14 39.3(11) . . . . ?
O2 C13 C14 C15 16.2(11) . . . . ?
N4 C13 C14 C15 -103.8(9) . . . . ?
C13 C14 C15 C16 -18.0(13) . . . . ?
C13 O2 C16 C15 -3.7(14) . . . . ?
C14 C15 C16 O2 14.1(15) . . . . ?
N5 N4 C17 C18 0.5(10) . . . . ?
C13 N4 C17 C18 -170.9(8) . . . . ?
N5 N6 C18 C17 0.1(10) . . . . ?
N5 N6 C18 C19 -179.2(8) . . . . ?
N4 C17 C18 N6 -0.3(10) . . . . ?
N4 C17 C18 C19 178.9(8) . . . . ?
N6 C18 C19 C20 20.2(13) . . . . ?
C17 C18 C19 C20 -158.9(9) . . . . ?
N6 C18 C19 C24 -160.1(9) . . . . ?
C17 C18 C19 C24 20.8(14) . . . . ?
C24 C19 C20 C21 -1.3(14) . . . . ?
C18 C19 C20 C21 178.4(9) . . . . ?
C19 C20 C21 C22 1.2(15) . . . . ?
C20 C21 C22 C23 -1.0(15) . . . . ?
C20 C21 C22 Br2 179.6(7) . . . . ?
C21 C22 C23 C24 1.0(15) . . . . ?
Br2 C22 C23 C24 -179.7(7) . . . . ?
C22 C23 C24 C19 -1.1(15) . . . . ?
C20 C19 C24 C23 1.3(14) . . . . ?
C18 C19 C24 C23 -178.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.129
