# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_dd18298
_database_code_depnum_ccdc_archive 'CCDC 1917695'
loop_
_audit_author_name
_audit_author_address
'Huang fei'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Br N3 O'
_chemical_formula_weight         494.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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. 
;

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'

_cell_length_a                   15.2746(6)
_cell_length_b                   18.9300(6)
_cell_length_c                   8.0164(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2317.93(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5270
_cell_measurement_theta_min      5.063
_cell_measurement_theta_max      54.258

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.799
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10978
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4468
_reflns_number_gt                3937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.966

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0086(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1591 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.025(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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_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 0.95165(2) 0.51057(2) 0.14620(8) 0.05136(15) Uani 1 1 d . . . . .
O1 O 0.36240(17) 0.32717(13) 0.4310(4) 0.0576(8) Uani 1 1 d . . . . .
N1 N 0.65582(17) 0.34401(12) 0.4635(3) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.57733(18) 0.37367(13) 0.4442(3) 0.0315(6) Uani 1 1 d . . . . .
N3 N 0.59604(16) 0.24865(12) 0.6273(4) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.6615(2) 0.26763(15) 0.5010(4) 0.0296(7) Uani 1 1 d . . . . .
H1 H 0.7211 0.2571 0.5461 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5210(2) 0.27929(16) 0.6156(4) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.5096(2) 0.34021(16) 0.5050(4) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.4226(2) 0.36818(17) 0.4550(4) 0.0379(8) Uani 1 1 d . . . . .
C5 C 0.4114(2) 0.44625(16) 0.4336(4) 0.0340(8) Uani 1 1 d . . . . .
C6 C 0.3450(2) 0.46923(19) 0.3273(5) 0.0421(9) Uani 1 1 d . . . . .
H6 H 0.3103 0.4358 0.2686 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3298(3) 0.54078(19) 0.3076(5) 0.0491(10) Uani 1 1 d . . . . .
H7 H 0.2852 0.5566 0.2339 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3794(3) 0.58902(19) 0.3950(5) 0.0505(10) Uani 1 1 d . . . . .
H8 H 0.3689 0.6381 0.3806 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4439(2) 0.56686(19) 0.5029(5) 0.0474(10) Uani 1 1 d . . . . .
H9 H 0.4768 0.6005 0.5648 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4608(2) 0.49516(18) 0.5211(5) 0.0407(9) Uani 1 1 d . . . . .
H10 H 0.5062 0.4797 0.5934 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4499(2) 0.25731(18) 0.7306(4) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.4370(3) 0.1857(2) 0.7581(5) 0.0450(10) Uani 1 1 d . . . . .
H12 H 0.4727 0.1522 0.7019 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3731(3) 0.1628(2) 0.8656(6) 0.0609(12) Uani 1 1 d . . . . .
H13 H 0.3645 0.1136 0.8832 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3220(3) 0.2106(3) 0.9471(6) 0.0681(13) Uani 1 1 d . . . . .
H14 H 0.2778 0.1946 1.0212 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3339(3) 0.2816(3) 0.9230(7) 0.0725(13) Uani 1 1 d . . . . .
H15 H 0.2982 0.3145 0.9812 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3978(3) 0.3056(2) 0.8140(5) 0.0530(11) Uani 1 1 d . . . . .
H16 H 0.4057 0.3548 0.7967 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6462(2) 0.22243(15) 0.3472(4) 0.0279(7) Uani 1 1 d . . . . .
C18 C 0.6241(2) 0.24969(17) 0.1930(4) 0.0381(8) Uani 1 1 d . . . . .
H18 H 0.6198 0.2994 0.1792 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6082(3) 0.2060(2) 0.0592(5) 0.0476(10) Uani 1 1 d . . . . .
H19 H 0.5939 0.2256 -0.0464 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6131(2) 0.1337(2) 0.0790(5) 0.0496(11) Uani 1 1 d . . . . .
H20 H 0.6010 0.1033 -0.0124 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6353(2) 0.10604(19) 0.2304(6) 0.0494(11) Uani 1 1 d . . . . .
H21 H 0.6387 0.0563 0.2440 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6529(2) 0.14966(16) 0.3637(5) 0.0380(8) Uani 1 1 d . . . . .
H22 H 0.6697 0.1298 0.4677 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7276(2) 0.38255(15) 0.3974(4) 0.0290(7) Uani 1 1 d . . . . .
C24 C 0.7147(2) 0.45292(16) 0.3500(5) 0.0382(8) Uani 1 1 d . . . . .
H24 H 0.6595 0.4748 0.3676 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7822(3) 0.49036(16) 0.2777(5) 0.0426(9) Uani 1 1 d . . . . .
H25 H 0.7732 0.5379 0.2437 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8622(2) 0.45905(16) 0.2548(4) 0.0344(8) Uani 1 1 d . . . . .
C27 C 0.8764(2) 0.39037(17) 0.3052(4) 0.0390(8) Uani 1 1 d . . . . .
H27 H 0.9325 0.3695 0.2916 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8085(2) 0.35178(16) 0.3762(4) 0.0346(8) Uani 1 1 d . . . . .
H28 H 0.8179 0.3043 0.4100 0.042 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 C26 1.891(3) . ?
O1 C4 1.219(4) . ?
N1 N2 1.333(3) . ?
N1 C23 1.420(4) . ?
N1 C1 1.479(4) . ?
N2 C3 1.307(4) . ?
N3 C2 1.287(4) . ?
N3 C1 1.468(4) . ?
C1 C17 1.518(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.465(4) . ?
C2 C11 1.484(5) . ?
C3 C4 1.485(4) . ?
C4 C5 1.498(4) . ?
C5 C10 1.385(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.385(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 C22 1.387(4) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.376(4) . ?
C23 C24 1.399(4) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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 C23 115.8(2) . . ?
N2 N1 C1 119.2(2) . . ?
C23 N1 C1 122.2(2) . . ?
C3 N2 N1 117.7(3) . . ?
C2 N3 C1 116.5(3) . . ?
N3 C1 N1 109.8(2) . . ?
N3 C1 C17 108.5(2) . . ?
N1 C1 C17 112.2(2) . . ?
N3 C1 H1 108.8 . . ?
N1 C1 H1 108.8 . . ?
C17 C1 H1 108.8 . . ?
N3 C2 C3 120.3(3) . . ?
N3 C2 C11 118.7(3) . . ?
C3 C2 C11 120.6(3) . . ?
N2 C3 C2 120.8(3) . . ?
N2 C3 C4 115.8(3) . . ?
C2 C3 C4 123.4(3) . . ?
O1 C4 C3 119.4(3) . . ?
O1 C4 C5 121.6(3) . . ?
C3 C4 C5 119.0(3) . . ?
C10 C5 C6 119.8(3) . . ?
C10 C5 C4 122.6(3) . . ?
C6 C5 C4 117.5(3) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 119.9(4) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C2 122.4(3) . . ?
C12 C11 C2 118.5(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.5(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C22 118.3(3) . . ?
C18 C17 C1 123.6(3) . . ?
C22 C17 C1 118.1(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 119.8(3) . . ?
C28 C23 N1 121.5(3) . . ?
C24 C23 N1 118.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 Br1 118.9(2) . . ?
C27 C26 Br1 120.5(3) . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.9(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?

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
C23 N1 N2 C3 -179.3(3) . . . . ?
C1 N1 N2 C3 19.4(4) . . . . ?
C2 N3 C1 N1 38.6(4) . . . . ?
C2 N3 C1 C17 -84.4(3) . . . . ?
N2 N1 C1 N3 -43.6(4) . . . . ?
C23 N1 C1 N3 156.3(3) . . . . ?
N2 N1 C1 C17 77.2(3) . . . . ?
C23 N1 C1 C17 -83.0(3) . . . . ?
C1 N3 C2 C3 -12.7(4) . . . . ?
C1 N3 C2 C11 174.5(3) . . . . ?
N1 N2 C3 C2 10.7(4) . . . . ?
N1 N2 C3 C4 -169.5(3) . . . . ?
N3 C2 C3 N2 -14.6(5) . . . . ?
C11 C2 C3 N2 158.1(3) . . . . ?
N3 C2 C3 C4 165.7(3) . . . . ?
C11 C2 C3 C4 -21.7(5) . . . . ?
N2 C3 C4 O1 143.8(4) . . . . ?
C2 C3 C4 O1 -36.4(5) . . . . ?
N2 C3 C4 C5 -35.5(4) . . . . ?
C2 C3 C4 C5 144.3(3) . . . . ?
O1 C4 C5 C10 152.2(4) . . . . ?
C3 C4 C5 C10 -28.5(5) . . . . ?
O1 C4 C5 C6 -24.4(5) . . . . ?
C3 C4 C5 C6 155.0(3) . . . . ?
C10 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C6 C5 C10 C9 0.1(6) . . . . ?
C4 C5 C10 C9 -176.3(3) . . . . ?
C8 C9 C10 C5 -1.5(6) . . . . ?
N3 C2 C11 C16 134.3(4) . . . . ?
C3 C2 C11 C16 -38.5(5) . . . . ?
N3 C2 C11 C12 -44.1(5) . . . . ?
C3 C2 C11 C12 143.1(3) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
C2 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C2 C11 C16 C15 -178.4(4) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
N3 C1 C17 C18 117.6(3) . . . . ?
N1 C1 C17 C18 -3.9(4) . . . . ?
N3 C1 C17 C22 -60.8(4) . . . . ?
N1 C1 C17 C22 177.7(3) . . . . ?
C22 C17 C18 C19 0.6(5) . . . . ?
C1 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C17 1.5(6) . . . . ?
C18 C17 C22 C21 -1.8(5) . . . . ?
C1 C17 C22 C21 176.7(3) . . . . ?
N2 N1 C23 C28 -165.7(3) . . . . ?
C1 N1 C23 C28 -4.9(5) . . . . ?
N2 N1 C23 C24 13.0(4) . . . . ?
C1 N1 C23 C24 173.8(3) . . . . ?
C28 C23 C24 C25 2.0(5) . . . . ?
N1 C23 C24 C25 -176.7(3) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C24 C25 C26 Br1 177.2(3) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
Br1 C26 C27 C28 -176.3(3) . . . . ?
C24 C23 C28 C27 -1.1(5) . . . . ?
N1 C23 C28 C27 177.6(3) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4



