# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_ABS318
_database_code_depnum_ccdc_archive 'CCDC 1976500'
loop_
_audit_author_name
_audit_author_address
'Subrata Kundu'
;Indian Institute of Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 Br3 N3'
_chemical_formula_sum            'C27 H26 Br3 N3'
_chemical_formula_weight         632.24
_journal_name_requested          'Chemical Science'

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2431(5)
_cell_length_b                   26.7192(16)
_cell_length_c                   12.0799(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.315(2)
_cell_angle_gamma                90
_cell_volume                     2617.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      2.2935
_cell_measurement_theta_max      22.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    4.643
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32544
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6491
_reflns_number_gt                4221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0285P)²+0.9601P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6491
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 1.04805(5) 0.67541(2) 0.64559(3) 0.02706(11) Uani 1 1 d . . . . .
Br2 Br 0.85011(6) 0.51266(2) 0.35774(3) 0.03132(12) Uani 1 1 d . . . . .
Br3 Br 0.37636(5) 0.65160(2) 0.44544(3) 0.03096(12) Uani 1 1 d . . . . .
N1 N 0.7377(4) 0.66887(10) 0.8127(2) 0.0194(7) Uani 1 1 d . . . . .
N2 N 0.6829(4) 0.74732(10) 0.7701(2) 0.0200(7) Uani 1 1 d . . . . .
N3 N 0.6667(4) 0.69452(10) 0.6143(2) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.6982(4) 0.70118(12) 0.7222(3) 0.0149(8) Uani 1 1 d . . . . .
C2 C 0.7405(5) 0.69550(15) 0.9133(3) 0.0287(10) Uani 1 1 d . . . . .
H2 H 0.762120 0.681867 0.987149 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7078(5) 0.74272(14) 0.8872(3) 0.0280(10) Uani 1 1 d . . . . .
H3 H 0.702063 0.769130 0.938970 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7536(5) 0.61557(13) 0.8096(3) 0.0169(8) Uani 1 1 d . . . . .
C5 C 0.9035(5) 0.59334(14) 0.8539(3) 0.0230(9) Uani 1 1 d . . . . .
C6 C 0.9130(5) 0.54140(15) 0.8477(3) 0.0249(9) Uani 1 1 d . . . . .
H6 H 1.014313 0.525523 0.878187 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7812(5) 0.51186(14) 0.7991(3) 0.0236(9) Uani 1 1 d . . . . .
C8 C 0.6330(5) 0.53593(14) 0.7599(3) 0.0232(9) Uani 1 1 d . . . . .
H8 H 0.540560 0.516377 0.727118 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6142(5) 0.58731(13) 0.7665(3) 0.0210(8) Uani 1 1 d . . . . .
C13 C 0.6597(5) 0.79427(12) 0.7118(3) 0.0169(8) Uani 1 1 d . . . . .
C14 C 0.5030(5) 0.80751(14) 0.6557(3) 0.0222(9) Uani 1 1 d . . . . .
C15 C 0.4829(5) 0.85432(14) 0.6065(3) 0.0260(9) Uani 1 1 d . . . . .
H15 H 0.377031 0.863510 0.566757 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6104(5) 0.88828(14) 0.6128(3) 0.0239(9) Uani 1 1 d . . . . .
C17 C 0.7647(5) 0.87366(13) 0.6700(3) 0.0223(9) Uani 1 1 d . . . . .
H17 H 0.854100 0.896495 0.675021 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7931(5) 0.82704(13) 0.7202(3) 0.0187(8) Uani 1 1 d . . . . .
C10 C 1.0490(5) 0.62257(16) 0.9140(3) 0.0332(10) Uani 1 1 d . . . . .
H10A H 1.043556 0.656944 0.885288 0.050 Uiso 1 1 calc R U . . .
H10B H 1.151278 0.606775 0.901075 0.050 Uiso 1 1 calc R U . . .
H10C H 1.046975 0.623035 0.994885 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7982(5) 0.45603(14) 0.7909(4) 0.0381(11) Uani 1 1 d . . . . .
H11A H 0.817956 0.447185 0.715682 0.057 Uiso 1 1 calc R U . . .
H11B H 0.696606 0.439892 0.804070 0.057 Uiso 1 1 calc R U . . .
H11C H 0.891126 0.444612 0.847526 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4474(5) 0.61097(15) 0.7384(4) 0.0305(10) Uani 1 1 d . . . . .
H12A H 0.417972 0.625608 0.806470 0.046 Uiso 1 1 calc R U . . .
H12B H 0.365806 0.585519 0.708110 0.046 Uiso 1 1 calc R U . . .
H12C H 0.449224 0.637265 0.682047 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3611(5) 0.77174(15) 0.6492(4) 0.0330(10) Uani 1 1 d . . . . .
H19A H 0.378923 0.743000 0.602456 0.050 Uiso 1 1 calc R U . . .
H19B H 0.258576 0.788720 0.615966 0.050 Uiso 1 1 calc R U . . .
H19C H 0.353321 0.760160 0.725083 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5857(6) 0.93953(14) 0.5596(3) 0.0342(11) Uani 1 1 d . . . . .
H20A H 0.473094 0.942248 0.516983 0.051 Uiso 1 1 calc R U . . .
H20B H 0.664560 0.944422 0.508680 0.051 Uiso 1 1 calc R U . . .
H20C H 0.603398 0.965174 0.618500 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9630(5) 0.81240(15) 0.7800(4) 0.0315(10) Uani 1 1 d . . . . .
H21A H 0.962627 0.808909 0.860750 0.047 Uiso 1 1 calc R U . . .
H21B H 1.042361 0.838306 0.768231 0.047 Uiso 1 1 calc R U . . .
H21C H 0.994555 0.780464 0.750054 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7118(4) 0.65251(12) 0.5611(3) 0.0153(8) Uani 1 1 d . . . . .
C23 C 0.8751(4) 0.63618(13) 0.5654(3) 0.0183(8) Uani 1 1 d . . . . .
C24 C 0.9175(5) 0.59519(13) 0.5072(3) 0.0205(8) Uani 1 1 d . . . . .
H24 H 1.029310 0.584893 0.515253 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7958(5) 0.56955(13) 0.4376(3) 0.0211(8) Uani 1 1 d . . . . .
C26 C 0.6337(5) 0.58619(13) 0.4210(3) 0.0221(9) Uani 1 1 d . . . . .
H26 H 0.550284 0.569572 0.369635 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5965(4) 0.62689(13) 0.4800(3) 0.0179(8) Uani 1 1 d . . . . .


_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 C23 1.891(4) . ?
Br2 C25 1.896(4) . ?
Br3 C27 1.906(4) . ?
N1 C1 1.385(4) . ?
N1 C2 1.405(4) . ?
N1 C4 1.431(4) . ?
N2 C1 1.377(4) . ?
N2 C3 1.398(4) . ?
N2 C13 1.435(4) . ?
N3 C1 1.295(4) . ?
N3 C22 1.377(4) . ?
C2 C3 1.317(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 C9 1.395(5) . ?
C5 C6 1.393(5) . ?
C5 C10 1.505(5) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 C11 1.503(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.496(5) . ?
C13 C14 1.393(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.501(5) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 C20 1.511(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.508(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.413(5) . ?
C22 C23 1.407(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C26 C27 1.365(5) . ?
C26 H26 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
C1 N1 C2 109.4(3) . . ?
C1 N1 C4 127.5(3) . . ?
C2 N1 C4 122.7(3) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C13 126.2(3) . . ?
C3 N2 C13 123.8(3) . . ?
C1 N3 C22 124.0(3) . . ?
N3 C1 N2 121.9(3) . . ?
N3 C1 N1 133.3(3) . . ?
N2 C1 N1 104.6(3) . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 108.3(3) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C5 C4 C9 121.9(3) . . ?
C5 C4 N1 119.6(3) . . ?
C9 C4 N1 118.4(3) . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C10 119.7(4) . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 117.2(3) . . ?
C6 C7 C11 121.2(4) . . ?
C8 C7 C11 121.6(4) . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C4 117.7(3) . . ?
C8 C9 C12 120.9(3) . . ?
C4 C9 C12 121.2(3) . . ?
C14 C13 C18 121.8(3) . . ?
C14 C13 N2 119.4(3) . . ?
C18 C13 N2 118.6(3) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C19 121.4(4) . . ?
C13 C14 C19 120.6(3) . . ?
C16 C15 C14 122.7(4) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C20 121.9(4) . . ?
C17 C16 C20 120.5(4) . . ?
C16 C17 C18 122.5(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C21 120.8(3) . . ?
C13 C18 C21 121.6(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C27 120.9(3) . . ?
N3 C22 C23 124.9(3) . . ?
C27 C22 C23 113.3(3) . . ?
C24 C23 C22 123.8(3) . . ?
C24 C23 Br1 117.7(3) . . ?
C22 C23 Br1 118.4(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 Br2 119.9(3) . . ?
C26 C25 Br2 119.5(3) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C22 124.2(3) . . ?
C26 C27 Br3 117.1(3) . . ?
C22 C27 Br3 118.7(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
C22 N3 C1 N2 165.9(3) . . . . ?
C22 N3 C1 N1 -19.9(6) . . . . ?
C3 N2 C1 N3 173.9(3) . . . . ?
C13 N2 C1 N3 -11.3(6) . . . . ?
C3 N2 C1 N1 -1.7(4) . . . . ?
C13 N2 C1 N1 173.1(3) . . . . ?
C2 N1 C1 N3 -173.0(4) . . . . ?
C4 N1 C1 N3 -0.6(7) . . . . ?
C2 N1 C1 N2 1.9(4) . . . . ?
C4 N1 C1 N2 174.3(3) . . . . ?
C1 N1 C2 C3 -1.3(5) . . . . ?
C4 N1 C2 C3 -174.2(4) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
C1 N2 C3 C2 1.0(5) . . . . ?
C13 N2 C3 C2 -174.0(4) . . . . ?
C1 N1 C4 C5 119.2(4) . . . . ?
C2 N1 C4 C5 -69.2(5) . . . . ?
C1 N1 C4 C9 -63.9(5) . . . . ?
C2 N1 C4 C9 107.7(4) . . . . ?
C9 C4 C5 C6 3.9(5) . . . . ?
N1 C4 C5 C6 -179.4(3) . . . . ?
C9 C4 C5 C10 -171.9(3) . . . . ?
N1 C4 C5 C10 4.9(5) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C10 C5 C6 C7 176.4(4) . . . . ?
C5 C6 C7 C8 -2.8(6) . . . . ?
C5 C6 C7 C11 178.0(4) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C11 C7 C8 C9 180.0(4) . . . . ?
C7 C8 C9 C4 3.3(6) . . . . ?
C7 C8 C9 C12 -171.3(4) . . . . ?
C5 C4 C9 C8 -5.7(5) . . . . ?
N1 C4 C9 C8 177.5(3) . . . . ?
C5 C4 C9 C12 168.9(3) . . . . ?
N1 C4 C9 C12 -7.9(5) . . . . ?
C1 N2 C13 C14 80.1(5) . . . . ?
C3 N2 C13 C14 -105.7(4) . . . . ?
C1 N2 C13 C18 -104.6(4) . . . . ?
C3 N2 C13 C18 69.5(5) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
N2 C13 C14 C15 176.0(3) . . . . ?
C18 C13 C14 C19 -179.2(3) . . . . ?
N2 C13 C14 C19 -4.1(5) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C19 C14 C15 C16 178.9(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C14 C15 C16 C20 -179.3(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C20 C16 C17 C18 180.0(3) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C16 C17 C18 C21 179.1(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
N2 C13 C18 C17 -175.4(3) . . . . ?
C14 C13 C18 C21 -179.4(3) . . . . ?
N2 C13 C18 C21 5.4(5) . . . . ?
C1 N3 C22 C27 130.9(4) . . . . ?
C1 N3 C22 C23 -60.7(5) . . . . ?
N3 C22 C23 C24 -177.0(3) . . . . ?
C27 C22 C23 C24 -7.8(5) . . . . ?
N3 C22 C23 Br1 -2.2(5) . . . . ?
C27 C22 C23 Br1 167.0(2) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
Br1 C23 C24 C25 -172.3(3) . . . . ?
C23 C24 C25 C26 3.6(5) . . . . ?
C23 C24 C25 Br2 -179.4(3) . . . . ?
C24 C25 C26 C27 -3.5(5) . . . . ?
Br2 C25 C26 C27 179.4(3) . . . . ?
C25 C26 C27 C22 -2.6(6) . . . . ?
C25 C26 C27 Br3 175.0(3) . . . . ?
N3 C22 C27 C26 177.5(3) . . . . ?
C23 C22 C27 C26 7.9(5) . . . . ?
N3 C22 C27 Br3 0.0(4) . . . . ?
C23 C22 C27 Br3 -169.7(2) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.115



