#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:56:25 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567482.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_1567482
loop_
_publ_author_name
'He, Shuang'
'Liu, Junjie'
'Yang, Ge'
'Bin, Zhengyang'
'You, Jingsong'
_publ_section_title
;
 Dipole moment engineering enables universal B-N-embedded bipolar hosts
 for OLEDs: an old dog learns a new trick.
;
_journal_issue                   11
_journal_name_full               'Materials horizons'
_journal_page_first              2818
_journal_page_last               2823
_journal_paper_doi               10.1039/d2mh00856d
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C54 H42 B N3'
_chemical_formula_sum            'C54 H42 B N3'
_chemical_formula_weight         743.71
_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             2021-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.5860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5838(11)
_cell_length_b                   9.1201(4)
_cell_length_c                   19.3361(9)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.306
_cell_measurement_theta_min      2.406
_cell_volume                     4004.7(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0791
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34785
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.407
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8852.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0460
_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)+(0.0444P)²+1.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2819
_reflns_number_total             4587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2mh00856d2.cif
_cod_data_source_block           mo_hs_1473_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567481--1567482.cif.'
_cod_database_code               1567482
_shelx_shelxl_version_number     2014/7
_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   0.985
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C29(H29), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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
N1 N 0.66486(5) 0.55700(14) 0.54917(7) 0.0443(3) Uani 1 1 d . . . . .
N2 N 0.5000 0.25571(17) 0.2500 0.0367(4) Uani 1 2 d S T P . .
C1 C 0.61475(9) 0.6993(2) 0.70535(13) 0.0711(6) Uani 1 1 d . . . . .
H1 H 0.6043 0.7302 0.7410 0.085 Uiso 1 1 calc R U . . .
C29 C 0.66745(9) 0.7427(2) 0.71958(11) 0.0631(5) Uani 1 1 d . . . . .
H29 H 0.6921 0.8033 0.7652 0.076 Uiso 1 1 calc R U . . .
C3 C 0.68509(7) 0.69907(16) 0.66827(10) 0.0454(4) Uani 1 1 d . . . . .
C4 C 0.64732(6) 0.60617(16) 0.60106(9) 0.0390(3) Uani 1 1 d . . . . .
C5 C 0.62389(6) 0.47889(17) 0.47344(9) 0.0416(4) Uani 1 1 d . . . . .
C6 C 0.60746(6) 0.33777(17) 0.47586(9) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.6247 0.2919 0.5277 0.052 Uiso 1 1 calc R U . . .
C7 C 0.56569(6) 0.26051(16) 0.40317(9) 0.0374(3) Uani 1 1 d . . . . .
C8 C 0.54090(6) 0.33205(15) 0.32540(8) 0.0361(3) Uani 1 1 d . . . . .
C9 C 0.56163(6) 0.47125(16) 0.32386(9) 0.0424(4) Uani 1 1 d . . . . .
H9 H 0.5479 0.5149 0.2724 0.051 Uiso 1 1 calc R U . . .
C10 C 0.60173(6) 0.54495(17) 0.39652(9) 0.0444(4) Uani 1 1 d . . . . .
H10 H 0.6139 0.6387 0.3941 0.053 Uiso 1 1 calc R U . . .
C11 C 0.72503(6) 0.55245(16) 0.58072(9) 0.0423(4) Uani 1 1 d . . . . .
C12 C 0.76418(6) 0.64299(17) 0.64803(10) 0.0467(4) Uani 1 1 d . . . . .
C13 C 0.82336(8) 0.6310(2) 0.67984(12) 0.0685(5) Uani 1 1 d . . . . .
H13 H 0.8504 0.6886 0.7256 0.082 Uiso 1 1 calc R U . . .
C14 C 0.84339(8) 0.5370(3) 0.64609(14) 0.0799(6) Uani 1 1 d . . . . .
H14 H 0.8835 0.5313 0.6690 0.096 Uiso 1 1 calc R U . . .
C15 C 0.78687(9) 0.8045(3) 0.76844(13) 0.0896(7) Uani 1 1 d . . . . .
H15A H 0.7706 0.8772 0.7856 0.134 Uiso 1 1 calc R U . . .
H15B H 0.8203 0.8447 0.7717 0.134 Uiso 1 1 calc R U . . .
H15C H 0.7990 0.7207 0.8048 0.134 Uiso 1 1 calc R U . . .
C16 C 0.74022(7) 0.75782(18) 0.67792(11) 0.0522(4) Uani 1 1 d . . . . .
C17 C 0.72246(10) 0.8921(2) 0.62019(16) 0.0854(7) Uani 1 1 d . . . . .
H17A H 0.6934 0.8638 0.5632 0.128 Uiso 1 1 calc R U . . .
H17B H 0.7565 0.9302 0.6244 0.128 Uiso 1 1 calc R U . . .
H17C H 0.7064 0.9662 0.6369 0.128 Uiso 1 1 calc R U . . .
C18 C 0.80445(8) 0.4514(2) 0.57876(13) 0.0702(6) Uani 1 1 d . . . . .
H18 H 0.8179 0.3889 0.5551 0.084 Uiso 1 1 calc R U . . .
C19 C 0.74542(7) 0.45800(19) 0.54612(11) 0.0550(4) Uani 1 1 d . . . . .
H19 H 0.7190 0.3991 0.5007 0.066 Uiso 1 1 calc R U . . .
C20 C 0.54939(6) 0.10945(16) 0.40758(10) 0.0414(4) Uani 1 1 d . . . . .
C21 C 0.52000(6) 0.02437(16) 0.33396(10) 0.0423(4) Uani 1 1 d . . . . .
B22 B 0.5000 0.0978(3) 0.2500 0.0402(6) Uani 1 2 d S T P . .
C23 C 0.50397(7) -0.11976(18) 0.33903(12) 0.0545(4) Uani 1 1 d . . . . .
H23 H 0.4835 -0.1770 0.2907 0.065 Uiso 1 1 calc R U . . .
C24 C 0.51807(8) -0.1775(2) 0.41399(13) 0.0634(5) Uani 1 1 d . . . . .
H24 H 0.5074 -0.2732 0.4161 0.076 Uiso 1 1 calc R U . . .
C25 C 0.54796(8) -0.0939(2) 0.48586(13) 0.0651(5) Uani 1 1 d . . . . .
H25 H 0.5579 -0.1337 0.5366 0.078 Uiso 1 1 calc R U . . .
C26 C 0.56312(7) 0.04805(19) 0.48284(11) 0.0558(4) Uani 1 1 d . . . . .
H26 H 0.5828 0.1042 0.5316 0.067 Uiso 1 1 calc R U . . .
C27 C 0.57798(8) 0.6108(2) 0.63864(12) 0.0591(5) Uani 1 1 d . . . . .
H27 H 0.5421 0.5821 0.6284 0.071 Uiso 1 1 calc R U . . .
C28 C 0.59382(7) 0.56379(17) 0.58645(10) 0.0474(4) Uani 1 1 d . . . . .
H28 H 0.5686 0.5033 0.5411 0.057 Uiso 1 1 calc R U . . .
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'
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 C5 119.66(12) . . ?
C11 N1 C4 119.80(12) . . ?
C11 N1 C5 118.75(12) . . ?
C8 N2 C8 121.27(16) . 2_655 ?
C8 N2 B22 119.37(8) . . ?
C8 N2 B22 119.36(8) 2_655 . ?
C29 C1 H1 120.2 . . ?
C27 C1 H1 120.2 . . ?
C27 C1 C29 119.58(16) . . ?
C1 C29 H29 118.9 . . ?
C1 C29 C3 122.29(17) . . ?
C3 C29 H29 118.9 . . ?
C29 C3 C4 117.35(15) . . ?
C29 C3 C16 122.90(15) . . ?
C4 C3 C16 119.55(13) . . ?
C3 C4 N1 118.55(13) . . ?
C28 C4 N1 121.31(14) . . ?
C28 C4 C3 120.14(14) . . ?
C6 C5 N1 121.02(14) . . ?
C6 C5 C10 119.42(14) . . ?
C10 C5 N1 119.54(14) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.45(14) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.53(13) . . ?
C6 C7 C20 121.27(13) . . ?
C8 C7 C20 121.18(13) . . ?
C7 C8 N2 119.33(13) . . ?
C9 C8 N2 121.27(13) . . ?
C9 C8 C7 119.07(13) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.59(14) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 H10 120.2 . . ?
C9 C10 C5 119.62(14) . . ?
C9 C10 H10 120.2 . . ?
C12 C11 N1 119.02(13) . . ?
C19 C11 N1 120.63(14) . . ?
C19 C11 C12 120.34(14) . . ?
C11 C12 C16 119.35(13) . . ?
C13 C12 C11 117.45(15) . . ?
C13 C12 C16 122.98(15) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.07(18) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.0 . . ?
C18 C14 C13 119.98(17) . . ?
C18 C14 H14 120.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C3 C16 C15 111.79(15) . . ?
C3 C16 C17 107.90(14) . . ?
C12 C16 C3 109.37(13) . . ?
C12 C16 C15 111.23(15) . . ?
C12 C16 C17 107.54(15) . . ?
C15 C16 C17 108.86(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 120.1 . . ?
C14 C18 C19 119.87(17) . . ?
C19 C18 H18 120.1 . . ?
C11 C19 H19 119.9 . . ?
C18 C19 C11 120.26(16) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C7 118.64(13) . . ?
C26 C20 C7 121.78(15) . . ?
C26 C20 C21 119.57(14) . . ?
C20 C21 B22 118.90(14) . . ?
C20 C21 C23 117.92(15) . . ?
C23 C21 B22 122.72(15) . . ?
N2 B22 C21 115.77(10) . . ?
N2 B22 C21 115.77(10) . 2_655 ?
C21 B22 C21 128.5(2) . 2_655 ?
C21 C23 H23 119.4 . . ?
C24 C23 C21 121.26(17) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.13(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.15(17) . . ?
C26 C25 H25 119.9 . . ?
C20 C26 H26 119.5 . . ?
C25 C26 C20 120.93(18) . . ?
C25 C26 H26 119.5 . . ?
C1 C27 H27 119.9 . . ?
C1 C27 C28 120.19(17) . . ?
C28 C27 H27 119.9 . . ?
C4 C28 H28 119.8 . . ?
C27 C28 C4 120.44(16) . . ?
C27 C28 H28 119.8 . . ?
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
N1 C4 1.4118(18) . ?
N1 C5 1.4319(18) . ?
N1 C11 1.4066(18) . ?
N2 C8 1.4198(15) 2_655 ?
N2 C8 1.4197(16) . ?
N2 B22 1.440(3) . ?
C1 H1 0.9300 . ?
C1 C29 1.375(3) . ?
C1 C27 1.364(3) . ?
C29 H29 0.9300 . ?
C29 C3 1.388(2) . ?
C3 C4 1.398(2) . ?
C3 C16 1.521(2) . ?
C4 C28 1.391(2) . ?
C5 C6 1.374(2) . ?
C5 C10 1.384(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(2) . ?
C7 C8 1.4098(19) . ?
C7 C20 1.467(2) . ?
C8 C9 1.400(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(2) . ?
C11 C19 1.391(2) . ?
C12 C13 1.384(2) . ?
C12 C16 1.517(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9300 . ?
C14 C18 1.367(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.531(2) . ?
C16 C17 1.538(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(2) . ?
C20 C26 1.396(2) . ?
C21 B22 1.5399(18) . ?
C21 C23 1.408(2) . ?
B22 C21 1.5399(18) 2_655 ?
C23 H23 0.9300 . ?
C23 C24 1.375(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(2) . ?
C28 H28 0.9300 . ?
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
N1 C4 C28 C27 178.84(14) . . . . ?
N1 C5 C6 C7 177.29(13) . . . . ?
N1 C5 C10 C9 -178.83(13) . . . . ?
N1 C11 C12 C13 177.22(15) . . . . ?
N1 C11 C12 C16 -8.0(2) . . . . ?
N1 C11 C19 C18 -178.25(16) . . . . ?
N2 C8 C9 C10 -179.19(13) . . . . ?
C1 C29 C3 C4 -0.9(3) . . . . ?
C1 C29 C3 C16 173.79(17) . . . . ?
C1 C27 C28 C4 -0.1(3) . . . . ?
C29 C1 C27 C28 0.7(3) . . . . ?
C29 C3 C4 N1 -178.37(14) . . . . ?
C29 C3 C4 C28 1.5(2) . . . . ?
C29 C3 C16 C12 151.36(16) . . . . ?
C29 C3 C16 C15 27.7(2) . . . . ?
C29 C3 C16 C17 -91.9(2) . . . . ?
C3 C4 C28 C27 -1.1(2) . . . . ?
C4 N1 C5 C6 -71.65(18) . . . . ?
C4 N1 C5 C10 110.19(16) . . . . ?
C4 N1 C11 C12 -23.5(2) . . . . ?
C4 N1 C11 C19 155.80(15) . . . . ?
C4 C3 C16 C12 -34.0(2) . . . . ?
C4 C3 C16 C15 -157.68(16) . . . . ?
C4 C3 C16 C17 82.66(18) . . . . ?
C5 N1 C4 C3 -171.35(13) . . . . ?
C5 N1 C4 C28 8.8(2) . . . . ?
C5 N1 C11 C12 171.82(14) . . . . ?
C5 N1 C11 C19 -8.9(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C20 179.43(13) . . . . ?
C6 C5 C10 C9 3.0(2) . . . . ?
C6 C7 C8 N2 177.70(11) . . . . ?
C6 C7 C8 C9 4.13(19) . . . . ?
C6 C7 C20 C21 -163.27(13) . . . . ?
C6 C7 C20 C26 15.7(2) . . . . ?
C7 C8 C9 C10 -5.7(2) . . . . ?
C7 C20 C21 B22 -6.72(18) . . . . ?
C7 C20 C21 C23 -179.18(12) . . . . ?
C7 C20 C26 C25 -179.41(15) . . . . ?
C8 N2 C8 C7 157.73(13) 2_655 . . . ?
C8 N2 C8 C9 -28.84(10) 2_655 . . . ?
C8 N2 B22 C21 29.53(8) . . . . ?
C8 N2 B22 C21 -150.47(8) 2_655 . . . ?
C8 N2 B22 C21 -150.46(8) . . . 2_655 ?
C8 N2 B22 C21 29.54(8) 2_655 . . 2_655 ?
C8 C7 C20 C21 15.2(2) . . . . ?
C8 C7 C20 C26 -165.87(13) . . . . ?
C8 C9 C10 C5 2.1(2) . . . . ?
C10 C5 C6 C7 -4.5(2) . . . . ?
C11 N1 C4 C3 24.1(2) . . . . ?
C11 N1 C4 C28 -155.83(14) . . . . ?
C11 N1 C5 C6 93.10(17) . . . . ?
C11 N1 C5 C10 -85.07(17) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C16 C3 34.7(2) . . . . ?
C11 C12 C16 C15 158.66(16) . . . . ?
C11 C12 C16 C17 -82.23(18) . . . . ?
C12 C11 C19 C18 1.0(3) . . . . ?
C12 C13 C14 C18 0.1(3) . . . . ?
C13 C12 C16 C3 -150.88(17) . . . . ?
C13 C12 C16 C15 -26.9(2) . . . . ?
C13 C12 C16 C17 92.2(2) . . . . ?
C13 C14 C18 C19 -1.2(3) . . . . ?
C14 C18 C19 C11 0.7(3) . . . . ?
C16 C3 C4 N1 6.7(2) . . . . ?
C16 C3 C4 C28 -173.37(14) . . . . ?
C16 C12 C13 C14 -173.02(19) . . . . ?
C19 C11 C12 C13 -2.0(2) . . . . ?
C19 C11 C12 C16 172.70(15) . . . . ?
C20 C7 C8 N2 -0.81(19) . . . . ?
C20 C7 C8 C9 -174.38(12) . . . . ?
C20 C21 B22 N2 -14.83(13) . . . . ?
C20 C21 B22 C21 165.16(13) . . . 2_655 ?
C20 C21 C23 C24 -1.9(2) . . . . ?
C21 C20 C26 C25 -0.5(2) . . . . ?
C21 C23 C24 C25 0.5(3) . . . . ?
B22 N2 C8 C7 -22.27(13) . . . . ?
B22 N2 C8 C9 151.16(10) . . . . ?
B22 C21 C23 C24 -174.06(13) . . . . ?
C23 C21 B22 N2 157.24(11) . . . . ?
C23 C21 B22 C21 -22.76(11) . . . 2_655 ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C20 -0.9(3) . . . . ?
C26 C20 C21 B22 174.31(12) . . . . ?
C26 C20 C21 C23 1.8(2) . . . . ?
C27 C1 C29 C3 -0.2(3) . . . . ?
