#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126351
loop_
_publ_author_name
'Zhu, Zhongzhi'
'Lin, Hanze'
'Liang, Baihui'
'Huang, Junjie'
'Liang, Wanyi'
'Chen, Lu'
'Huang, Yubing'
'Chen, Xiuwen'
'Li, Yibiao'
_publ_section_title
;
 Copper-catalyzed [2+3]-annulation of N-H imines with vinyl azides: access
 to polyaryl 2H-imidazoles.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5621
_journal_page_last               5624
_journal_paper_doi               10.1039/c9cc10042c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C21 H14 Br2 N2'
_chemical_formula_sum            'C21 H14 Br2 N2'
_chemical_formula_weight         454.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.355(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.820(9)
_cell_length_b                   13.989(3)
_cell_length_c                   18.950(5)
_cell_measurement_reflns_used    6083
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.21
_cell_volume                     7433(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.452
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7542.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+10.5642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4498
_reflns_number_total             8464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc10042c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
         Adding full bibliography for 7126351.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H28 Br4 N4'
_cod_original_formula_weight         908.32
_cod_original_formula_moiety         '2(C21 H14 Br2 N2)'
_cod_original_formula_units_Z            8
_cod_database_code               7126351
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Br4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Br4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.89677(2) 1.04570(3) 0.59228(3) 0.07007(16) Uani 1 1 d . . . . .
Br2 Br 0.72030(2) 0.61701(4) 0.87193(3) 0.0887(2) Uani 1 1 d . . . . .
N1 N 0.79063(10) 0.6026(2) 0.55141(15) 0.0466(8) Uani 1 1 d . . . . .
N2 N 0.86405(10) 0.5666(2) 0.63516(15) 0.0397(7) Uani 1 1 d . . . . .
C1 C 0.94593(19) 0.2708(3) 0.5665(3) 0.0741(13) Uani 1 1 d . . . . .
H1 H 0.965858 0.219552 0.563062 0.089 Uiso 1 1 calc R . . . .
C2 C 0.9016(2) 0.2727(3) 0.5246(3) 0.0771(14) Uani 1 1 d . . . . .
H2 H 0.891314 0.223541 0.491621 0.092 Uiso 1 1 calc R . . . .
C3 C 0.87079(17) 0.3481(3) 0.5301(2) 0.0658(12) Uani 1 1 d . . . . .
H3 H 0.839767 0.348211 0.501839 0.079 Uiso 1 1 calc R . . . .
C4 C 0.88661(13) 0.4228(3) 0.5778(2) 0.0452(9) Uani 1 1 d . . . . .
C5 C 0.93300(14) 0.4199(3) 0.6199(2) 0.0509(10) Uani 1 1 d . . . . .
H5 H 0.944328 0.469606 0.651755 0.061 Uiso 1 1 calc R . . . .
C6 C 0.96235(16) 0.3435(3) 0.6145(2) 0.0634(11) Uani 1 1 d . . . . .
H6 H 0.993189 0.341263 0.643310 0.076 Uiso 1 1 calc R . . . .
C7 C 0.85542(12) 0.5041(3) 0.58420(19) 0.0421(9) Uani 1 1 d . . . . .
C8 C 0.80980(14) 0.5272(3) 0.5327(2) 0.0493(10) Uani 1 1 d . . . . .
H8 H 0.796676 0.491253 0.491696 0.059 Uiso 1 1 calc R . . . .
C9 C 0.82369(12) 0.6342(3) 0.61931(18) 0.0419(9) Uani 1 1 d . . . . .
C10 C 0.79772(12) 0.6304(2) 0.68161(19) 0.0378(8) Uani 1 1 d . . . . .
C11 C 0.74835(13) 0.6312(2) 0.6684(2) 0.0464(9) Uani 1 1 d . . . . .
H11 H 0.730426 0.634372 0.620890 0.056 Uiso 1 1 calc R . . . .
C12 C 0.72550(14) 0.6275(3) 0.7245(2) 0.0525(10) Uani 1 1 d . . . . .
H12 H 0.692371 0.627476 0.715156 0.063 Uiso 1 1 calc R . . . .
C13 C 0.75236(15) 0.6237(3) 0.7950(2) 0.0535(10) Uani 1 1 d . . . . .
C14 C 0.80085(15) 0.6239(3) 0.8097(2) 0.0576(11) Uani 1 1 d . . . . .
H14 H 0.818591 0.622170 0.857358 0.069 Uiso 1 1 calc R . . . .
C15 C 0.82337(13) 0.6266(3) 0.7529(2) 0.0519(10) Uani 1 1 d . . . . .
H15 H 0.856513 0.625904 0.762757 0.062 Uiso 1 1 calc R . . . .
C16 C 0.84211(12) 0.7348(2) 0.61081(19) 0.0418(9) Uani 1 1 d . . . . .
C17 C 0.81684(13) 0.7972(3) 0.5598(2) 0.0497(10) Uani 1 1 d . . . . .
H17 H 0.788635 0.777155 0.528777 0.060 Uiso 1 1 calc R . . . .
C18 C 0.83312(14) 0.8900(3) 0.5544(2) 0.0542(10) Uani 1 1 d . . . . .
H18 H 0.815784 0.932058 0.520261 0.065 Uiso 1 1 calc R . . . .
C19 C 0.88397(13) 0.7656(3) 0.6560(2) 0.0515(10) Uani 1 1 d . . . . .
H19 H 0.901353 0.723992 0.690455 0.062 Uiso 1 1 calc R . . . .
C20 C 0.90071(14) 0.8586(3) 0.6507(2) 0.0556(10) Uani 1 1 d . . . . .
H20 H 0.928970 0.879259 0.681369 0.067 Uiso 1 1 calc R . . . .
C21 C 0.87462(14) 0.9186(3) 0.5996(2) 0.0489(10) Uani 1 1 d . . . . .
Br3 Br 0.49159(2) 1.18425(4) 0.61446(3) 0.0906(2) Uani 1 1 d . . . . .
Br4 Br 0.53104(2) 0.44689(4) 0.61935(4) 0.1081(2) Uani 1 1 d . U . . .
N3 N 0.66040(11) 0.8507(2) 0.59807(15) 0.0462(7) Uani 1 1 d . . . . .
N4 N 0.66372(10) 0.8482(2) 0.72527(15) 0.0431(7) Uani 1 1 d . . . . .
C22 C 0.82977(16) 0.9025(3) 0.8794(3) 0.0675(13) Uani 1 1 d . . . . .
H22 H 0.857131 0.913722 0.915461 0.081 Uiso 1 1 calc R . . . .
C23 C 0.78720(18) 0.8904(3) 0.8986(2) 0.0704(13) Uani 1 1 d . . . . .
H23 H 0.785652 0.892098 0.947061 0.085 Uiso 1 1 calc R . . . .
C24 C 0.74630(15) 0.8754(3) 0.8442(2) 0.0553(10) Uani 1 1 d . . . . .
H24 H 0.717020 0.867132 0.856104 0.066 Uiso 1 1 calc R . . . .
C25 C 0.74917(13) 0.8730(2) 0.7723(2) 0.0437(9) Uani 1 1 d . . . . .
C26 C 0.79303(14) 0.8843(3) 0.7554(2) 0.0575(11) Uani 1 1 d . . . . .
H26 H 0.795463 0.882337 0.707332 0.069 Uiso 1 1 calc R . . . .
C27 C 0.83319(15) 0.8986(3) 0.8104(3) 0.0695(13) Uani 1 1 d . . . . .
H27 H 0.862796 0.905607 0.799262 0.083 Uiso 1 1 calc R . . . .
C28 C 0.70554(13) 0.8601(2) 0.71412(19) 0.0419(8) Uani 1 1 d . . . . .
C29 C 0.70312(14) 0.8608(3) 0.6353(2) 0.0484(9) Uani 1 1 d . . . . .
H29 H 0.729494 0.867770 0.615273 0.058 Uiso 1 1 calc R . . . .
C30 C 0.63092(12) 0.8416(2) 0.65234(18) 0.0393(8) Uani 1 1 d . . . . .
C31 C 0.60549(12) 0.7455(3) 0.6444(2) 0.0446(9) Uani 1 1 d . . . . .
C32 C 0.59436(14) 0.6997(3) 0.5779(2) 0.0623(11) Uani 1 1 d . . . . .
H32 H 0.602372 0.728135 0.537909 0.075 Uiso 1 1 calc R . . . .
C33 C 0.57132(16) 0.6117(3) 0.5701(3) 0.0717(13) Uani 1 1 d . . . . .
H33 H 0.563925 0.581160 0.525287 0.086 Uiso 1 1 calc R . . . .
C34 C 0.55968(15) 0.5705(3) 0.6291(3) 0.0667(12) Uani 1 1 d . . . . .
C35 C 0.56925(16) 0.6154(3) 0.6943(3) 0.0765(14) Uani 1 1 d . . . . .
H35 H 0.560509 0.587326 0.733830 0.092 Uiso 1 1 calc R . . . .
C36 C 0.59207(15) 0.7030(3) 0.7019(2) 0.0647(12) Uani 1 1 d . . . . .
H36 H 0.598414 0.733674 0.746624 0.078 Uiso 1 1 calc R . . . .
C37 C 0.59615(12) 0.9252(3) 0.64297(19) 0.0416(9) Uani 1 1 d . . . . .
C38 C 0.58284(13) 0.9650(3) 0.7018(2) 0.0509(10) Uani 1 1 d . . . . .
H38 H 0.594854 0.939714 0.747818 0.061 Uiso 1 1 calc R . . . .
C39 C 0.55185(13) 1.0421(3) 0.6937(2) 0.0547(10) Uani 1 1 d . . . . .
H39 H 0.543084 1.068535 0.733693 0.066 Uiso 1 1 calc R . . . .
C40 C 0.53433(13) 1.0787(3) 0.6257(2) 0.0525(10) Uani 1 1 d . . . . .
C41 C 0.54659(15) 1.0409(3) 0.5661(2) 0.0628(11) Uani 1 1 d . . . . .
H41 H 0.534389 1.066700 0.520314 0.075 Uiso 1 1 calc R . . . .
C42 C 0.57752(14) 0.9635(3) 0.5748(2) 0.0540(10) Uani 1 1 d . . . . .
H42 H 0.585854 0.936993 0.534423 0.065 Uiso 1 1 calc R . . . .
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'
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
C8 N1 C9 104.8(3) . . ?
C7 N2 C9 106.1(3) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C7 121.3(4) . . ?
C5 C4 C7 120.0(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 C4 124.9(3) . . ?
N2 C7 C8 109.6(3) . . ?
C4 C7 C8 125.5(3) . . ?
N1 C8 C7 111.9(3) . . ?
N1 C8 H8 124.1 . . ?
C7 C8 H8 124.1 . . ?
N1 C9 C10 109.1(3) . . ?
N1 C9 C16 110.7(3) . . ?
N2 C9 N1 107.7(3) . . ?
N2 C9 C10 108.8(3) . . ?
N2 C9 C16 109.6(3) . . ?
C16 C9 C10 110.8(3) . . ?
C11 C10 C9 121.5(3) . . ?
C15 C10 C9 120.4(3) . . ?
C15 C10 C11 118.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 Br2 118.7(3) . . ?
C14 C13 Br2 120.1(3) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C9 121.2(3) . . ?
C19 C16 C9 120.0(3) . . ?
C19 C16 C17 118.8(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C21 C18 C17 119.4(4) . . ?
C21 C18 H18 120.3 . . ?
C16 C19 H19 119.5 . . ?
C16 C19 C20 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C18 C21 Br1 119.3(3) . . ?
C18 C21 C20 121.6(4) . . ?
C20 C21 Br1 119.0(3) . . ?
C29 N3 C30 105.1(3) . . ?
C28 N4 C30 106.0(3) . . ?
C23 C22 H22 119.0 . . ?
C27 C22 H22 119.0 . . ?
C27 C22 C23 122.0(4) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C28 120.2(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 C28 120.4(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N4 C28 C25 124.2(3) . . ?
N4 C28 C29 109.9(3) . . ?
C29 C28 C25 125.9(3) . . ?
N3 C29 C28 111.8(3) . . ?
N3 C29 H29 124.1 . . ?
C28 C29 H29 124.1 . . ?
N3 C30 N4 107.2(3) . . ?
N3 C30 C31 110.3(3) . . ?
N3 C30 C37 108.7(3) . . ?
N4 C30 C31 109.6(3) . . ?
N4 C30 C37 108.7(3) . . ?
C31 C30 C37 112.2(3) . . ?
C32 C31 C30 120.3(3) . . ?
C36 C31 C30 121.5(3) . . ?
C36 C31 C32 118.3(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 Br4 119.0(4) . . ?
C35 C34 Br4 120.1(4) . . ?
C35 C34 C33 120.9(4) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.1(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C30 120.9(3) . . ?
C38 C37 C42 118.6(3) . . ?
C42 C37 C30 120.5(3) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 Br3 118.9(3) . . ?
C41 C40 Br3 119.5(3) . . ?
C41 C40 C39 121.6(4) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.1(4) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C41 120.8(4) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
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 C21 1.904(4) . ?
Br2 C13 1.900(4) . ?
N1 C8 1.277(4) . ?
N1 C9 1.481(4) . ?
N2 C7 1.284(4) . ?
N2 C9 1.475(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.339(6) . ?
C1 C6 1.373(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(5) . ?
C4 C5 1.390(5) . ?
C4 C7 1.472(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.481(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.538(5) . ?
C9 C16 1.525(5) . ?
C10 C11 1.387(5) . ?
C10 C15 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 C14 1.360(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 C19 1.377(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C21 1.360(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
Br3 C40 1.903(4) . ?
Br4 C34 1.906(4) . ?
N3 C29 1.277(4) . ?
N3 C30 1.483(4) . ?
N4 C28 1.282(4) . ?
N4 C30 1.486(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C22 C27 1.335(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(5) . ?
C25 C26 1.383(5) . ?
C25 C28 1.480(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.479(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.522(5) . ?
C30 C37 1.523(5) . ?
C31 C32 1.385(5) . ?
C31 C36 1.373(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(6) . ?
C34 C35 1.356(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(5) . ?
C37 C42 1.387(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(5) . ?
C40 C41 1.365(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(5) . ?
C42 H42 0.9300 . ?
