#------------------------------------------------------------------------------
#$Date: 2025-01-11 10:06:07 +0200 (Sat, 11 Jan 2025) $
#$Revision: 297289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132163.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_7132163
loop_
_publ_author_name
'Fang, Xiangdong'
_publ_section_title
;
 Copper-Catalyzed Nitration of Electron-Deficient BN-Naphthalene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04359B
_journal_year                    2023
_chemical_formula_moiety         'C8 H6 B I2 N'
_chemical_formula_sum            'C8 H6 B I2 N'
_chemical_formula_weight         380.75
_chemical_melting_point          436.35
_chemical_name_systematic        1,8-Diiodo-9,10-BN-Naphthalene
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.617(9)
_cell_angle_beta                 106.009(9)
_cell_angle_gamma                102.214(7)
_cell_formula_units_Z            6
_cell_length_a                   8.561(4)
_cell_length_b                   13.824(6)
_cell_length_c                   14.980(5)
_cell_measurement_reflns_used    8550
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      25.791
_cell_measurement_theta_min      2.628
_cell_volume                     1511.9(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      283.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         2.712
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.6585.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+7.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3878
_reflns_number_total             5961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04359b2.cif
_cod_data_source_block           221205a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '163.2oC' was changed to
'436.35' -- it was converted from degrees Celsius (C) to kelvins (K).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H18 B3 I6 N3'
_cod_original_formula_weight         1142.24
_cod_original_formula_moiety         '3(C8 H6 B I2 N)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1512.0(11)
_cod_database_code               7132163
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.747
_shelx_estimated_absorpt_t_min   0.402
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-C13 \\sim N2-C12
 with sigma of 0.01
 C12-C11 \\sim C14-C13
 with sigma of 0.01
 C15-C14 \\sim C11-C10
 with sigma of 0.01
 C9-C10 \\sim C16-C15
 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 1.14362(8) 0.82026(5) 0.85716(5) 0.0643(2) Uani 1 1 d . . . . .
I2 I 0.84396(8) 0.54206(5) 0.66566(5) 0.06288(19) Uani 1 1 d . . . . .
I3 I 0.94431(10) 0.68028(6) 0.48207(7) 0.0925(3) Uani 1 1 d . . . . .
I4 I 0.59128(11) 0.79143(7) 0.50173(7) 0.0903(3) Uani 1 1 d . . . . .
I5 I 0.40442(9) 0.15968(6) 0.96524(6) 0.0769(2) Uani 1 1 d . . . . .
I6 I 0.09768(9) 0.30935(6) 1.00322(6) 0.0708(2) Uani 1 1 d . . . . .
N1 N 0.5815(8) 0.7929(5) 0.7492(5) 0.0463(16) Uani 1 1 d . . . . .
N2 N 0.9059(10) 0.9234(6) 0.3438(5) 0.065(2) Uani 1 1 d D . . . .
N3 N 0.4308(9) 0.4193(5) 0.8434(5) 0.0498(17) Uani 1 1 d . . . . .
C1 C 0.9017(10) 0.8441(7) 0.8211(6) 0.0449(19) Uani 1 1 d . . . . .
C2 C 0.9124(12) 0.9492(7) 0.8692(7) 0.054(2) Uani 1 1 d . . . . .
H2 H 1.019426 1.003559 0.908655 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7590(14) 0.9750(7) 0.8587(7) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.767511 1.047071 0.892639 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6085(13) 0.9032(8) 0.8041(7) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.512798 0.925558 0.800970 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6743(11) 0.6317(7) 0.6858(6) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.5054(12) 0.5706(7) 0.6306(7) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.474579 0.496686 0.589755 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3749(12) 0.6196(8) 0.6352(7) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.259927 0.576112 0.597278 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4108(11) 0.7221(8) 0.6901(7) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.320955 0.749899 0.690442 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9630(12) 0.7792(7) 0.4027(7) 0.059(2) Uani 1 1 d D . . . .
C10 C 1.0820(15) 0.7768(10) 0.3583(9) 0.087(3) Uani 1 1 d D . . . .
H10 H 1.141144 0.727832 0.360173 0.105 Uiso 1 1 calc R U . . .
C11 C 1.1166(18) 0.8395(11) 0.3136(10) 0.105(4) Uani 1 1 d D . . . .
H11 H 1.201758 0.834463 0.286587 0.125 Uiso 1 1 calc R U . . .
C12 C 1.0352(15) 0.9130(10) 0.3038(8) 0.089(4) Uani 1 1 d D . . . .
H12 H 1.065351 0.955898 0.270734 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8248(16) 1.0007(8) 0.3365(8) 0.089(4) Uani 1 1 d D . . . .
H13 H 0.862883 1.047523 0.308680 0.107 Uiso 1 1 calc R U . . .
C14 C 0.6901(17) 1.0091(8) 0.3695(7) 0.079(4) Uani 1 1 d D . . . .
H14 H 0.632465 1.056354 0.357971 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6452(14) 0.9525(9) 0.4153(9) 0.085(3) Uani 1 1 d D . . . .
H15 H 0.559253 0.964275 0.439988 0.102 Uiso 1 1 calc R U . . .
C16 C 0.7126(12) 0.8754(7) 0.4315(7) 0.059(2) Uani 1 1 d D . . . .
C17 C 0.4583(11) 0.2701(7) 0.9007(7) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.5842(13) 0.2630(8) 0.8633(8) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.636328 0.210935 0.866254 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6372(15) 0.3332(10) 0.8201(9) 0.087(4) Uani 1 1 d . . . . .
H19 H 0.728649 0.328911 0.798708 0.105 Uiso 1 1 calc R U . . .
C20 C 0.5627(15) 0.4056(8) 0.8083(7) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.599277 0.447690 0.776050 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3665(14) 0.4985(7) 0.8313(7) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.411723 0.538855 0.799948 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2420(14) 0.5201(8) 0.8625(8) 0.071(3) Uani 1 1 d . . . . .
H22 H 0.202451 0.575000 0.853022 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1685(12) 0.4603(8) 0.9101(8) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.079903 0.475773 0.930316 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2245(11) 0.3815(7) 0.9265(6) 0.050(2) Uani 1 1 d . . . . .
B1 B 0.7280(12) 0.7527(7) 0.7515(7) 0.044(2) Uani 1 1 d . . . . .
B2 B 0.8556(13) 0.8538(8) 0.3957(7) 0.052(3) Uani 1 1 d . . . . .
B3 B 0.3658(12) 0.3518(7) 0.8925(7) 0.042(2) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C4 N1 C8 118.1(7) . . ?
C4 N1 B1 120.8(7) . . ?
C8 N1 B1 121.0(7) . . ?
C12 N2 C13 120.2(10) . . ?
C12 N2 B2 120.3(8) . . ?
C13 N2 B2 119.5(8) . . ?
C20 N3 B3 121.2(8) . . ?
C21 N3 C20 116.8(8) . . ?
C21 N3 B3 122.0(8) . . ?
C2 C1 I1 113.3(6) . . ?
C2 C1 B1 122.0(8) . . ?
B1 C1 I1 124.6(6) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(9) . . ?
C4 C3 H3 118.6 . . ?
N1 C4 H4 118.4 . . ?
C3 C4 N1 123.2(8) . . ?
C3 C4 H4 118.4 . . ?
C6 C5 I2 113.4(6) . . ?
C6 C5 B1 120.9(8) . . ?
B1 C5 I2 125.7(6) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(8) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(8) . . ?
C8 C7 H7 118.8 . . ?
N1 C8 H8 119.0 . . ?
C7 C8 N1 122.0(8) . . ?
C7 C8 H8 119.0 . . ?
C10 C9 I3 116.3(8) . . ?
C10 C9 B2 119.9(9) . . ?
B2 C9 I3 123.7(6) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(12) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.9(12) . . ?
C12 C11 H11 118.0 . . ?
N2 C12 H12 120.1 . . ?
C11 C12 N2 119.8(10) . . ?
C11 C12 H12 120.1 . . ?
N2 C13 H13 119.0 . . ?
C14 C13 N2 122.0(9) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 117.2 . . ?
C14 C15 C16 125.6(10) . . ?
C16 C15 H15 117.2 . . ?
C15 C16 I4 114.0(7) . . ?
C15 C16 B2 120.1(9) . . ?
B2 C16 I4 125.8(6) . . ?
C18 C17 I5 114.2(7) . . ?
C18 C17 B3 120.5(8) . . ?
B3 C17 I5 125.3(6) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(10) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.5 . . ?
C20 C19 C18 123.1(10) . . ?
C20 C19 H19 118.5 . . ?
N3 C20 H20 119.5 . . ?
C19 C20 N3 121.0(9) . . ?
C19 C20 H20 119.5 . . ?
N3 C21 H21 118.8 . . ?
C22 C21 N3 122.5(8) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(9) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 I6 113.2(7) . . ?
C23 C24 B3 121.1(8) . . ?
B3 C24 I6 125.7(6) . . ?
N1 B1 C1 111.9(7) . . ?
N1 B1 C5 113.5(7) . . ?
C5 B1 C1 134.6(8) . . ?
N2 B2 C9 112.9(8) . . ?
N2 B2 C16 112.4(8) . . ?
C16 B2 C9 134.7(9) . . ?
N3 B3 C17 113.5(7) . . ?
N3 B3 C24 112.5(7) . . ?
C24 B3 C17 134.0(8) . . ?
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
I1 C1 2.117(8) . ?
I2 C5 2.119(8) . ?
I3 C9 2.100(9) . ?
I4 C16 2.108(9) . ?
I5 C17 2.102(9) . ?
I6 C24 2.119(8) . ?
N1 C4 1.400(11) . ?
N1 C8 1.405(11) . ?
N1 B1 1.472(11) . ?
N2 C12 1.408(10) . ?
N2 C13 1.410(10) . ?
N2 B2 1.492(12) . ?
N3 C20 1.392(12) . ?
N3 C21 1.368(11) . ?
N3 B3 1.479(11) . ?
C1 C2 1.357(11) . ?
C1 B1 1.536(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.414(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.283(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(12) . ?
C5 B1 1.516(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.429(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.294(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(11) . ?
C9 B2 1.531(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.296(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.385(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.269(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(11) . ?
C16 B2 1.512(14) . ?
C17 C18 1.352(12) . ?
C17 B3 1.528(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.329(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.326(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.418(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(12) . ?
C24 B3 1.517(12) . ?
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
I1 C1 C2 C3 -174.8(6) . . . . ?
I1 C1 B1 N1 174.3(5) . . . . ?
I1 C1 B1 C5 -5.4(13) . . . . ?
I2 C5 C6 C7 -179.4(6) . . . . ?
I2 C5 B1 N1 178.9(5) . . . . ?
I2 C5 B1 C1 -1.4(13) . . . . ?
I3 C9 C10 C11 -174.7(11) . . . . ?
I3 C9 B2 N2 174.3(6) . . . . ?
I3 C9 B2 C16 -3.9(15) . . . . ?
I4 C16 B2 N2 176.7(6) . . . . ?
I4 C16 B2 C9 -5.0(15) . . . . ?
I5 C17 C18 C19 -178.5(8) . . . . ?
I5 C17 B3 N3 -180.0(5) . . . . ?
I5 C17 B3 C24 2.1(14) . . . . ?
I6 C24 B3 N3 -178.5(5) . . . . ?
I6 C24 B3 C17 -0.6(14) . . . . ?
N2 C13 C14 C15 5.8(17) . . . . ?
N3 C21 C22 C23 -0.3(15) . . . . ?
C1 C2 C3 C4 -0.9(14) . . . . ?
C2 C1 B1 N1 -2.9(11) . . . . ?
C2 C1 B1 C5 177.4(9) . . . . ?
C2 C3 C4 N1 -0.6(14) . . . . ?
C4 N1 C8 C7 178.3(8) . . . . ?
C4 N1 B1 C1 1.5(10) . . . . ?
C4 N1 B1 C5 -178.7(7) . . . . ?
C5 C6 C7 C8 0.6(14) . . . . ?
C6 C5 B1 N1 0.9(11) . . . . ?
C6 C5 B1 C1 -179.4(8) . . . . ?
C6 C7 C8 N1 0.1(14) . . . . ?
C8 N1 C4 C3 -178.5(8) . . . . ?
C8 N1 B1 C1 -180.0(7) . . . . ?
C8 N1 B1 C5 -0.2(10) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C9 B2 N2 -3.8(13) . . . . ?
C10 C9 B2 C16 177.9(10) . . . . ?
C10 C11 C12 N2 0(2) . . . . ?
C12 N2 C13 C14 176.1(10) . . . . ?
C12 N2 B2 C9 2.5(11) . . . . ?
C12 N2 B2 C16 -178.9(8) . . . . ?
C13 N2 C12 C11 178.3(11) . . . . ?
C13 N2 B2 C9 -176.6(8) . . . . ?
C13 N2 B2 C16 2.1(11) . . . . ?
C13 C14 C15 C16 -4.1(19) . . . . ?
C14 C15 C16 I4 -176.0(10) . . . . ?
C14 C15 C16 B2 1.4(17) . . . . ?
C15 C16 B2 N2 -0.4(13) . . . . ?
C15 C16 B2 C9 177.9(10) . . . . ?
C17 C18 C19 C20 -3.7(18) . . . . ?
C18 C17 B3 N3 -1.1(12) . . . . ?
C18 C17 B3 C24 -179.1(9) . . . . ?
C18 C19 C20 N3 3.2(18) . . . . ?
C20 N3 C21 C22 -179.3(9) . . . . ?
C20 N3 B3 C17 0.6(11) . . . . ?
C20 N3 B3 C24 179.0(8) . . . . ?
C21 N3 C20 C19 177.6(10) . . . . ?
C21 N3 B3 C17 -178.6(7) . . . . ?
C21 N3 B3 C24 -0.2(11) . . . . ?
C21 C22 C23 C24 1.1(16) . . . . ?
C22 C23 C24 I6 178.1(7) . . . . ?
C22 C23 C24 B3 -1.4(14) . . . . ?
C23 C24 B3 N3 1.0(12) . . . . ?
C23 C24 B3 C17 178.9(9) . . . . ?
B1 N1 C4 C3 0.1(12) . . . . ?
B1 N1 C8 C7 -0.3(12) . . . . ?
B1 C1 C2 C3 2.7(12) . . . . ?
B1 C5 C6 C7 -1.1(12) . . . . ?
B2 N2 C12 C11 -0.8(15) . . . . ?
B2 N2 C13 C14 -4.8(14) . . . . ?
B2 C9 C10 C11 3.6(18) . . . . ?
B3 N3 C20 C19 -1.7(14) . . . . ?
B3 N3 C21 C22 -0.1(13) . . . . ?
B3 C17 C18 C19 2.6(15) . . . . ?
