#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/50/4515027.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_4515027
loop_
_publ_author_name
'Dosso, Jacopo'
'Marinelli, Davide'
'Demitri, Nicola'
'Bonifazi, Davide'
_publ_section_title
;
 Structural Properties of Highly Doped Borazino Polyphenylenes Obtained
 through Condensation Reaction.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              9343
_journal_page_last               9351
_journal_paper_doi               10.1021/acsomega.9b00830
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C84 H90 B6 N6'
_chemical_formula_sum            'C84 H90 B6 N6'
_chemical_formula_weight         1248.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.268(4)
_cell_length_b                   14.952(3)
_cell_length_c                   22.475(5)
_cell_measurement_reflns_used    13334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      1.785
_cell_volume                     7147(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.963
_diffrn_reflns_theta_min         1.785
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.037
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0845P)²+1.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10575
_reflns_number_total             11797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b00830_si_004.cif
_cod_data_source_block           2Mes
_cod_original_cell_volume        7147(2)
_cod_database_code               4515027
_shelx_shelxl_version_number     2017/1
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C14 C -0.02760(6) 0.39203(15) 0.57678(7) 0.0602(5) Uani 1 1 d . .
H14B H -0.046942 0.346763 0.551103 0.090 Uiso 1 1 calc R U
H14C H -0.043512 0.451337 0.565924 0.090 Uiso 1 1 calc R U
H14A H -0.038103 0.379401 0.618399 0.090 Uiso 1 1 calc R U
C10 C 0.04288(5) 0.38986(10) 0.56896(5) 0.0403(3) Uani 1 1 d . .
C11 C 0.07659(5) 0.46909(9) 0.56286(5) 0.0376(2) Uani 1 1 d . .
H11 H 0.054830 0.524548 0.564090 0.045 Uiso 1 1 calc R U
C12 C 0.14160(5) 0.46881(7) 0.55498(5) 0.02907(19) Uani 1 1 d . .
C15 C 0.17566(6) 0.55657(8) 0.54828(6) 0.0390(2) Uani 1 1 d . .
H15B H 0.150334 0.604568 0.565807 0.059 Uiso 1 1 calc R U
H15C H 0.182501 0.568969 0.505951 0.059 Uiso 1 1 calc R U
H15A H 0.216302 0.553267 0.568704 0.059 Uiso 1 1 calc R U
C9 C 0.07584(5) 0.30957(9) 0.56814(5) 0.0365(2) Uani 1 1 d . .
H9 H 0.053458 0.255034 0.572782 0.044 Uiso 1 1 calc R U
C8 C 0.14105(5) 0.30702(7) 0.56065(4) 0.02781(18) Uani 1 1 d . .
C13 C 0.17398(6) 0.21750(7) 0.56025(5) 0.0342(2) Uani 1 1 d . .
H13A H 0.216064 0.224343 0.543077 0.051 Uiso 1 1 calc R U
H13C H 0.149677 0.174990 0.536327 0.051 Uiso 1 1 calc R U
H13B H 0.177575 0.195107 0.601089 0.051 Uiso 1 1 calc R U
C7 C 0.17449(4) 0.38712(6) 0.55316(4) 0.02407(17) Uani 1 1 d . .
B1 B 0.24729(4) 0.38991(7) 0.53953(4) 0.02176(17) Uani 1 1 d . .
N2 N 0.26928(3) 0.40797(5) 0.47984(3) 0.02094(14) Uani 1 1 d . .
C16 C 0.22372(4) 0.41246(6) 0.43260(4) 0.02152(15) Uani 1 1 d . .
C17 C 0.18516(4) 0.33933(6) 0.42066(4) 0.02456(17) Uani 1 1 d . .
H17 H 0.190011 0.285723 0.442887 0.029 Uiso 1 1 calc R U
C18 C 0.13957(5) 0.34432(7) 0.37637(5) 0.02857(19) Uani 1 1 d . .
H18 H 0.112982 0.294484 0.368970 0.034 Uiso 1 1 calc R U
C19 C 0.13276(5) 0.42184(7) 0.34294(5) 0.0304(2) Uani 1 1 d . .
H19 H 0.101531 0.425208 0.312800 0.037 Uiso 1 1 calc R U
C20 C 0.17178(5) 0.49426(7) 0.35379(5) 0.02961(19) Uani 1 1 d . .
H20 H 0.167794 0.547023 0.330549 0.036 Uiso 1 1 calc R U
C21 C 0.21684(4) 0.48991(6) 0.39869(4) 0.02577(17) Uani 1 1 d . .
H21 H 0.243065 0.540071 0.406255 0.031 Uiso 1 1 calc R U
N1 N 0.29424(4) 0.37786(5) 0.58505(3) 0.02287(14) Uani 1 1 d . .
C1 C 0.27396(4) 0.34698(8) 0.64282(4) 0.02917(19) Uani 1 1 d . .
C2 C 0.28844(5) 0.26007(9) 0.66084(5) 0.0375(2) Uani 1 1 d . .
H2 H 0.312528 0.222438 0.635542 0.045 Uiso 1 1 calc R U
C3 C 0.26782(7) 0.22821(13) 0.71560(6) 0.0555(4) Uani 1 1 d . .
H3 H 0.277071 0.168564 0.727241 0.067 Uiso 1 1 calc R U
C4 C 0.23393(7) 0.28320(17) 0.75300(6) 0.0689(6) Uani 1 1 d . .
H4 H 0.220015 0.261631 0.790514 0.083 Uiso 1 1 calc R U
C5 C 0.22025(7) 0.36984(16) 0.73573(6) 0.0649(5) Uani 1 1 d . .
H5 H 0.197411 0.407819 0.761829 0.078 Uiso 1 1 calc R U
C6 C 0.23968(5) 0.40223(11) 0.68025(5) 0.0434(3) Uani 1 1 d . .
H6 H 0.229477 0.461453 0.668374 0.052 Uiso 1 1 calc R U
B3 B 0.36010(4) 0.39599(7) 0.57505(4) 0.02150(17) Uani 1 1 d . .
C34 C 0.40926(4) 0.37762(6) 0.62624(4) 0.02302(16) Uani 1 1 d . .
C39 C 0.41125(5) 0.42926(7) 0.67852(4) 0.02675(18) Uani 1 1 d . .
C42 C 0.37474(6) 0.51556(8) 0.68349(5) 0.0341(2) Uani 1 1 d . .
H42C H 0.348316 0.513858 0.719192 0.051 Uiso 1 1 calc R U
H42A H 0.348116 0.522928 0.648243 0.051 Uiso 1 1 calc R U
H42B H 0.404107 0.565898 0.686265 0.051 Uiso 1 1 calc R U
C38 C 0.44879(5) 0.40232(8) 0.72650(5) 0.0327(2) Uani 1 1 d . .
H38 H 0.449046 0.437400 0.761745 0.039 Uiso 1 1 calc R U
C35 C 0.44823(4) 0.30141(6) 0.62293(5) 0.02636(18) Uani 1 1 d . .
C40 C 0.45102(6) 0.24500(7) 0.56744(5) 0.0348(2) Uani 1 1 d . .
H40B H 0.480199 0.272193 0.538951 0.052 Uiso 1 1 calc R U
H40C H 0.409033 0.241355 0.549630 0.052 Uiso 1 1 calc R U
H40A H 0.465628 0.184761 0.577639 0.052 Uiso 1 1 calc R U
C36 C 0.48554(5) 0.27713(7) 0.67158(5) 0.0316(2) Uani 1 1 d . .
H36 H 0.511580 0.225710 0.668499 0.038 Uiso 1 1 calc R U
C37 C 0.48575(5) 0.32550(8) 0.72395(5) 0.0341(2) Uani 1 1 d . .
C41 C 0.52560(6) 0.29581(11) 0.77590(6) 0.0485(3) Uani 1 1 d . .
H41A H 0.501200 0.255224 0.801184 0.073 Uiso 1 1 calc R U
H41B H 0.538425 0.348189 0.799130 0.073 Uiso 1 1 calc R U
H41C H 0.563040 0.264737 0.761113 0.073 Uiso 1 1 calc R U
N3 N 0.37790(3) 0.42610(5) 0.51630(3) 0.02088(14) Uani 1 1 d . .
C31 C 0.44039(4) 0.46130(6) 0.50800(4) 0.02063(15) Uani 1 1 d . .
C33 C 0.54088(4) 0.46460(6) 0.45857(4) 0.02186(16) Uani 1 1 d . .
H33 H 0.568882 0.440193 0.429922 0.026 Uiso 1 1 calc R U
C32 C 0.48201(4) 0.42589(6) 0.46643(4) 0.02210(16) Uani 1 1 d . .
H32 H 0.470216 0.375286 0.443434 0.027 Uiso 1 1 calc R U
B2 B 0.33494(4) 0.42256(6) 0.46640(4) 0.02023(16) Uani 1 1 d . .
C22 C 0.35814(4) 0.42889(6) 0.40002(4) 0.02094(15) Uani 1 1 d . .
C27 C 0.37749(4) 0.50938(6) 0.37391(4) 0.02260(16) Uani 1 1 d . .
C30 C 0.37526(5) 0.59628(6) 0.40783(5) 0.02828(18) Uani 1 1 d . .
H30B H 0.418122 0.618611 0.413772 0.042 Uiso 1 1 calc R U
H30A H 0.355288 0.586413 0.446574 0.042 Uiso 1 1 calc R U
H30C H 0.350911 0.640315 0.385197 0.042 Uiso 1 1 calc R U
C26 C 0.39867(5) 0.51060(7) 0.31519(4) 0.02841(18) Uani 1 1 d . .
H26 H 0.411414 0.565719 0.297965 0.034 Uiso 1 1 calc R U
C23 C 0.36145(4) 0.34972(6) 0.36591(4) 0.02491(17) Uani 1 1 d . .
C28 C 0.34109(6) 0.26102(7) 0.39178(5) 0.0340(2) Uani 1 1 d . .
H28C H 0.358122 0.212238 0.367524 0.051 Uiso 1 1 calc R U
H28B H 0.295076 0.257636 0.391991 0.051 Uiso 1 1 calc R U
H28A H 0.356880 0.255688 0.432587 0.051 Uiso 1 1 calc R U
C24 C 0.38336(5) 0.35288(7) 0.30747(5) 0.0309(2) Uani 1 1 d . .
H24 H 0.385905 0.299076 0.285116 0.037 Uiso 1 1 calc R U
C25 C 0.40154(5) 0.43279(8) 0.28124(5) 0.0323(2) Uani 1 1 d . .
C29 C 0.42275(7) 0.43658(11) 0.21708(6) 0.0481(3) Uani 1 1 d . .
H29C H 0.407518 0.383514 0.195941 0.072 Uiso 1 1 calc R U
H29B H 0.468787 0.438239 0.215517 0.072 Uiso 1 1 calc R U
H29A H 0.405705 0.490460 0.198203 0.072 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 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0015 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 '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'
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
C10 C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C14 H14A 109.5 . .
H14B C14 H14A 109.5 . .
H14C C14 H14A 109.5 . .
C9 C10 C11 118.30(10) . .
C9 C10 C14 121.39(13) . .
C11 C10 C14 120.31(14) . .
C10 C11 C12 121.40(11) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C7 119.94(10) . .
C11 C12 C15 119.15(10) . .
C7 C12 C15 120.91(9) . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C15 H15A 109.5 . .
H15B C15 H15A 109.5 . .
H15C C15 H15A 109.5 . .
C10 C9 C8 121.71(11) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C8 C7 119.61(10) . .
C9 C8 C13 119.02(10) . .
C7 C8 C13 121.37(9) . .
C8 C13 H13A 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
H13C C13 H13B 109.5 . .
C8 C7 C12 119.02(9) . .
C8 C7 B1 122.88(9) . .
C12 C7 B1 118.03(8) . .
N1 B1 N2 117.25(8) . .
N1 B1 C7 122.58(8) . .
N2 B1 C7 120.14(8) . .
C16 N2 B2 119.30(8) . .
C16 N2 B1 118.39(7) . .
B2 N2 B1 122.31(7) . .
C17 C16 C21 119.02(8) . .
C17 C16 N2 120.13(8) . .
C21 C16 N2 120.85(8) . .
C18 C17 C16 120.39(9) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 120.29(9) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 119.63(9) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 120.19(9) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 120.46(9) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
B1 N1 C1 118.12(7) . .
B1 N1 B3 122.56(8) . .
C1 N1 B3 119.32(8) . .
C6 C1 C2 119.66(11) . .
C6 C1 N1 120.81(11) . .
C2 C1 N1 119.53(10) . .
C3 C2 C1 120.42(14) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C4 C3 C2 120.00(16) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.82(13) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.78(15) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 119.31(15) . .
C1 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
N1 B3 N3 117.04(8) . .
N1 B3 C34 119.75(8) . .
N3 B3 C34 123.12(8) . .
C39 C34 C35 118.02(9) . .
C39 C34 B3 122.22(8) . .
C35 C34 B3 119.41(8) . .
C38 C39 C34 120.15(9) . .
C38 C39 C42 118.79(9) . .
C34 C39 C42 121.03(9) . .
C39 C42 H42C 109.5 . .
C39 C42 H42A 109.5 . .
H42C C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42C C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C37 C38 C39 121.80(10) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C36 C35 C34 120.10(9) . .
C36 C35 C40 118.64(9) . .
C34 C35 C40 121.26(9) . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C35 C40 H40A 109.5 . .
H40B C40 H40A 109.5 . .
H40C C40 H40A 109.5 . .
C37 C36 C35 122.13(10) . .
C37 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C36 C37 C38 117.71(9) . .
C36 C37 C41 120.45(11) . .
C38 C37 C41 121.83(12) . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C31 N3 B3 118.26(7) . .
C31 N3 B2 119.67(7) . .
B3 N3 B2 122.07(7) . .
C32 C31 C33 118.78(7) . 5_666
C32 C31 N3 122.31(7) . .
C33 C31 N3 118.87(7) 5_666 .
C32 C33 C31 121.24(8) . 5_666
C32 C33 H33 119.4 . .
C31 C33 H33 119.4 5_666 .
C33 C32 C31 119.97(8) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
N2 B2 N3 116.96(8) . .
N2 B2 C22 120.67(8) . .
N3 B2 C22 122.29(8) . .
C27 C22 C23 118.56(8) . .
C27 C22 B2 122.74(8) . .
C23 C22 B2 118.67(8) . .
C26 C27 C22 120.17(8) . .
C26 C27 C30 118.53(8) . .
C22 C27 C30 121.30(8) . .
C27 C30 H30B 109.5 . .
C27 C30 H30A 109.5 . .
H30B C30 H30A 109.5 . .
C27 C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
C25 C26 C27 121.45(10) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C24 C23 C22 119.99(9) . .
C24 C23 C28 119.19(9) . .
C22 C23 C28 120.82(9) . .
C23 C28 H28C 109.5 . .
C23 C28 H28B 109.5 . .
H28C C28 H28B 109.5 . .
C23 C28 H28A 109.5 . .
H28C C28 H28A 109.5 . .
H28B C28 H28A 109.5 . .
C25 C24 C23 121.51(9) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 118.32(9) . .
C24 C25 C29 121.39(11) . .
C26 C25 C29 120.28(11) . .
C25 C29 H29C 109.5 . .
C25 C29 H29B 109.5 . .
H29C C29 H29B 109.5 . .
C25 C29 H29A 109.5 . .
H29C C29 H29A 109.5 . .
H29B C29 H29A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C14 C10 1.5097(16) .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14A 0.9800 .
C10 C9 1.390(2) .
C10 C11 1.3914(19) .
C11 C12 1.3940(14) .
C11 H11 0.9500 .
C12 C7 1.4081(14) .
C12 C15 1.5065(16) .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 H15A 0.9800 .
C9 C8 1.3975(14) .
C9 H9 0.9500 .
C8 C7 1.4031(13) .
C8 C13 1.5106(16) .
C13 H13A 0.9800 .
C13 H13C 0.9800 .
C13 H13B 0.9800 .
C7 B1 1.5789(13) .
B1 N1 1.4408(12) .
B1 N2 1.4463(13) .
N2 C16 1.4389(11) .
N2 B2 1.4453(12) .
C16 C17 1.3930(12) .
C16 C21 1.3939(13) .
C17 C18 1.3917(13) .
C17 H17 0.9500 .
C18 C19 1.3889(14) .
C18 H18 0.9500 .
C19 C20 1.3859(15) .
C19 H19 0.9500 .
C20 C21 1.3932(14) .
C20 H20 0.9500 .
C21 H21 0.9500 .
N1 C1 1.4439(12) .
N1 B3 1.4443(12) .
C1 C6 1.3862(16) .
C1 C2 1.3955(17) .
C2 C3 1.3906(17) .
C2 H2 0.9500 .
C3 C4 1.379(3) .
C3 H3 0.9500 .
C4 C5 1.383(3) .
C4 H4 0.9500 .
C5 C6 1.400(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
B3 N3 1.4456(13) .
B3 C34 1.5788(13) .
C34 C39 1.4066(13) .
C34 C35 1.4110(13) .
C39 C38 1.4010(14) .
C39 C42 1.5100(15) .
C42 H42C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C38 C37 1.3930(17) .
C38 H38 0.9500 .
C35 C36 1.3989(14) .
C35 C40 1.5067(15) .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 H40A 0.9800 .
C36 C37 1.3816(17) .
C36 H36 0.9500 .
C37 C41 1.5095(15) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N3 C31 1.4416(11) .
N3 B2 1.4476(12) .
C31 C32 1.3916(12) .
C31 C33 1.3967(12) 5_666
C33 C32 1.3906(12) .
C33 H33 0.9500 .
C32 H32 0.9500 .
B2 C22 1.5740(14) .
C22 C27 1.4009(12) .
C22 C23 1.4121(12) .
C27 C26 1.3947(13) .
C27 C30 1.5071(13) .
C30 H30B 0.9800 .
C30 H30A 0.9800 .
C30 H30C 0.9800 .
C26 C25 1.3926(15) .
C26 H26 0.9500 .
C23 C24 1.3943(15) .
C23 C28 1.5114(15) .
C28 H28C 0.9800 .
C28 H28B 0.9800 .
C28 H28A 0.9800 .
C24 C25 1.3874(17) .
C24 H24 0.9500 .
C25 C29 1.5119(16) .
C29 H29C 0.9800 .
C29 H29B 0.9800 .
C29 H29A 0.9800 .
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_4
C9 C10 C11 C12 1.18(17) . .
C14 C10 C11 C12 -179.35(11) . .
C10 C11 C12 C7 -0.10(17) . .
C10 C11 C12 C15 179.66(11) . .
C11 C10 C9 C8 -0.82(17) . .
C14 C10 C9 C8 179.71(11) . .
C10 C9 C8 C7 -0.62(16) . .
C10 C9 C8 C13 179.93(10) . .
C9 C8 C7 C12 1.70(14) . .
C13 C8 C7 C12 -178.86(9) . .
C9 C8 C7 B1 -175.17(9) . .
C13 C8 C7 B1 4.27(14) . .
C11 C12 C7 C8 -1.36(15) . .
C15 C12 C7 C8 178.89(10) . .
C11 C12 C7 B1 175.66(9) . .
C15 C12 C7 B1 -4.09(14) . .
C8 C7 B1 N1 -79.18(12) . .
C12 C7 B1 N1 103.92(11) . .
C8 C7 B1 N2 102.89(11) . .
C12 C7 B1 N2 -74.01(11) . .
N1 B1 N2 C16 174.62(8) . .
C7 B1 N2 C16 -7.34(12) . .
N1 B1 N2 B2 -6.13(13) . .
C7 B1 N2 B2 171.92(8) . .
B2 N2 C16 C17 122.16(9) . .
B1 N2 C16 C17 -58.56(12) . .
B2 N2 C16 C21 -58.67(12) . .
B1 N2 C16 C21 120.60(10) . .
C21 C16 C17 C18 -1.36(14) . .
N2 C16 C17 C18 177.82(9) . .
C16 C17 C18 C19 1.07(16) . .
C17 C18 C19 C20 0.19(16) . .
C18 C19 C20 C21 -1.14(16) . .
C19 C20 C21 C16 0.84(16) . .
C17 C16 C21 C20 0.41(14) . .
N2 C16 C21 C20 -178.76(9) . .
N2 B1 N1 C1 -171.09(8) . .
C7 B1 N1 C1 10.91(13) . .
N2 B1 N1 B3 9.30(13) . .
C7 B1 N1 B3 -168.69(8) . .
B1 N1 C1 C6 -70.77(13) . .
B3 N1 C1 C6 108.85(11) . .
B1 N1 C1 C2 108.46(10) . .
B3 N1 C1 C2 -71.92(12) . .
C6 C1 C2 C3 1.06(17) . .
N1 C1 C2 C3 -178.18(10) . .
C1 C2 C3 C4 -1.33(19) . .
C2 C3 C4 C5 0.4(2) . .
C3 C4 C5 C6 0.9(2) . .
C2 C1 C6 C5 0.17(18) . .
N1 C1 C6 C5 179.39(11) . .
C4 C5 C6 C1 -1.1(2) . .
B1 N1 B3 N3 -0.85(13) . .
C1 N1 B3 N3 179.55(8) . .
B1 N1 B3 C34 -177.59(8) . .
C1 N1 B3 C34 2.82(13) . .
N1 B3 C34 C39 -69.07(12) . .
N3 B3 C34 C39 114.41(10) . .
N1 B3 C34 C35 103.98(10) . .
N3 B3 C34 C35 -72.54(12) . .
C35 C34 C39 C38 -3.05(14) . .
B3 C34 C39 C38 170.09(9) . .
C35 C34 C39 C42 175.22(9) . .
B3 C34 C39 C42 -11.64(14) . .
C34 C39 C38 C37 1.08(16) . .
C42 C39 C38 C37 -177.23(10) . .
C39 C34 C35 C36 2.45(13) . .
B3 C34 C35 C36 -170.89(9) . .
C39 C34 C35 C40 -177.20(9) . .
B3 C34 C35 C40 9.46(13) . .
C34 C35 C36 C37 0.18(15) . .
C40 C35 C36 C37 179.84(10) . .
C35 C36 C37 C38 -2.18(16) . .
C35 C36 C37 C41 178.60(10) . .
C39 C38 C37 C36 1.55(16) . .
C39 C38 C37 C41 -179.24(11) . .
N1 B3 N3 C31 168.05(8) . .
C34 B3 N3 C31 -15.34(12) . .
N1 B3 N3 B2 -11.41(12) . .
C34 B3 N3 B2 165.20(8) . .
B3 N3 C31 C32 123.26(9) . .
B2 N3 C31 C32 -57.27(12) . .
B3 N3 C31 C33 -58.92(11) . 5_666
B2 N3 C31 C33 120.56(9) . 5_666
C31 C33 C32 C31 0.38(15) 5_666 .
C33 C31 C32 C33 -0.37(14) 5_666 .
N3 C31 C32 C33 177.46(8) . .
C16 N2 B2 N3 174.03(7) . .
B1 N2 B2 N3 -5.22(12) . .
C16 N2 B2 C22 -9.18(12) . .
B1 N2 B2 C22 171.57(8) . .
C31 N3 B2 N2 -165.13(8) . .
B3 N3 B2 N2 14.33(12) . .
C31 N3 B2 C22 18.14(12) . .
B3 N3 B2 C22 -162.41(8) . .
N2 B2 C22 C27 108.15(10) . .
N3 B2 C22 C27 -75.23(11) . .
N2 B2 C22 C23 -73.88(11) . .
N3 B2 C22 C23 102.74(10) . .
C23 C22 C27 C26 0.87(13) . .
B2 C22 C27 C26 178.84(8) . .
C23 C22 C27 C30 -179.93(8) . .
B2 C22 C27 C30 -1.95(13) . .
C22 C27 C26 C25 -0.37(15) . .
C30 C27 C26 C25 -179.60(9) . .
C27 C22 C23 C24 -0.29(13) . .
B2 C22 C23 C24 -178.34(8) . .
C27 C22 C23 C28 -179.90(9) . .
B2 C22 C23 C28 2.04(12) . .
C22 C23 C24 C25 -0.82(14) . .
C28 C23 C24 C25 178.80(9) . .
C23 C24 C25 C26 1.30(15) . .
C23 C24 C25 C29 -177.46(11) . .
C27 C26 C25 C24 -0.71(15) . .
C27 C26 C25 C29 178.07(11) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345536
