#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:07:53 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063035.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_7063035
loop_
_publ_author_name
'Holst, Devon P.'
'Dovijarski, Aleksa'
'Lough, Alan J.'
'Bender, Timothy P.'
_publ_section_title
;
 Triphenyl borates used to avoid the bay-position halogenation of boron
 subnaphthalocyanines; and for the subnaphthalocyanine, subphthalocyanine
 and hybrids formation
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5127
_journal_page_last               5143
_journal_paper_doi               10.1039/D4NJ00115J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C42 H18 B F5 N6 O'
_chemical_formula_sum            'C42 H18 B F5 N6 O'
_chemical_formula_weight         728.43
_chemical_name_systematic        F5-BsubNc
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.155(2)
_cell_angle_beta                 94.457(2)
_cell_angle_gamma                92.624(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2507(3)
_cell_length_b                   14.9183(5)
_cell_length_c                   16.3974(6)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.49
_cell_measurement_theta_min      2.70
_cell_volume                     2009.51(12)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            78098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.486
_diffrn_reflns_theta_min         2.704
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method 'vapour diffusion'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1471P)²+0.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5367
_reflns_number_total             7318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00115j2.cif
_cod_data_source_block           d20154_a_sq
_cod_depositor_comments          'Adding full bibliography for 7063035.cif.'
_cod_database_code               7063035
_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_min   0.862
_shelx_estimated_absorpt_t_max   0.977
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
F1 F 0.5992(3) 0.25087(15) 0.08623(12) 0.0619(6) Uani 1 1 d . . . . .
F2 F 0.3241(3) 0.25948(17) -0.01042(14) 0.0777(7) Uani 1 1 d . . . . .
F3 F 0.0436(3) 0.17696(18) 0.03101(16) 0.0808(7) Uani 1 1 d . . . . .
F4 F 0.0430(2) 0.08394(16) 0.17265(14) 0.0656(6) Uani 1 1 d . . . . .
F5 F 0.3154(2) 0.08099(13) 0.27378(11) 0.0544(5) Uani 1 1 d . . . . .
O1 O 0.6033(2) 0.16110(12) 0.23359(12) 0.0352(4) Uani 1 1 d . . . . .
N1 N 0.7898(3) 0.20034(14) 0.35080(14) 0.0315(5) Uani 1 1 d . . . . .
N2 N 1.0330(3) 0.24295(15) 0.28958(14) 0.0327(5) Uani 1 1 d . . . . .
N3 N 0.7803(3) 0.30220(14) 0.24326(14) 0.0321(5) Uani 1 1 d . . . . .
N4 N 0.5871(3) 0.41548(15) 0.24204(15) 0.0369(5) Uani 1 1 d . . . . .
N5 N 0.5610(3) 0.28916(15) 0.32780(14) 0.0325(5) Uani 1 1 d . . . . .
N6 N 0.6042(3) 0.21380(16) 0.45377(15) 0.0373(6) Uani 1 1 d . . . . .
C1 C 0.7406(3) 0.18250(18) 0.42662(17) 0.0325(6) Uani 1 1 d . . . . .
C2 C 0.8814(3) 0.14742(18) 0.47244(18) 0.0348(6) Uani 1 1 d . . . . .
C3 C 0.9009(4) 0.11195(18) 0.54875(18) 0.0379(6) Uani 1 1 d . . . . .
H3A H 0.810956 0.104984 0.581268 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0562(4) 0.08593(18) 0.57836(18) 0.0375(6) Uani 1 1 d . . . . .
C5 C 1.0836(4) 0.04406(19) 0.65542(19) 0.0437(7) Uani 1 1 d . . . . .
H5A H 0.994952 0.033751 0.688216 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2329(4) 0.0188(2) 0.68269(19) 0.0472(8) Uani 1 1 d . . . . .
H6A H 1.247471 -0.009316 0.734036 0.057 Uiso 1 1 calc R U . . .
C7 C 1.3678(4) 0.0338(2) 0.6356(2) 0.0478(8) Uani 1 1 d . . . . .
H7A H 1.472296 0.016115 0.655834 0.057 Uiso 1 1 calc R U . . .
C8 C 1.3487(4) 0.0733(2) 0.5615(2) 0.0432(7) Uani 1 1 d . . . . .
H8A H 1.440228 0.083380 0.530593 0.052 Uiso 1 1 calc R U . . .
C9 C 1.1923(3) 0.09963(17) 0.53007(18) 0.0360(6) Uani 1 1 d . . . . .
C10 C 1.1706(3) 0.13720(18) 0.45220(18) 0.0368(6) Uani 1 1 d . . . . .
H10A H 1.260893 0.147487 0.420444 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0167(3) 0.15893(18) 0.42249(17) 0.0334(6) Uani 1 1 d . . . . .
C12 C 0.9543(3) 0.19856(17) 0.34678(17) 0.0323(6) Uani 1 1 d . . . . .
C13 C 0.9444(3) 0.29738(18) 0.24093(17) 0.0337(6) Uani 1 1 d . . . . .
C14 C 0.9973(3) 0.37377(18) 0.19354(17) 0.0344(6) Uani 1 1 d . . . . .
C15 C 1.1465(3) 0.40109(19) 0.16853(17) 0.0368(6) Uani 1 1 d . . . . .
H15A H 1.239379 0.367121 0.181251 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1594(4) 0.4805(2) 0.12362(17) 0.0389(7) Uani 1 1 d . . . . .
C17 C 1.3097(4) 0.5113(2) 0.09451(19) 0.0454(7) Uani 1 1 d . . . . .
H17A H 1.404046 0.478021 0.105719 0.054 Uiso 1 1 calc R U . . .
C18 C 1.3203(4) 0.5876(2) 0.0509(2) 0.0497(8) Uani 1 1 d . . . . .
H18A H 1.421661 0.606648 0.031645 0.060 Uiso 1 1 calc R U . . .
C19 C 1.1826(4) 0.6390(2) 0.03388(19) 0.0479(8) Uani 1 1 d . . . . .
H19A H 1.191689 0.692249 0.003482 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0371(4) 0.6121(2) 0.06098(18) 0.0432(7) Uani 1 1 d . . . . .
H20A H 0.944923 0.646748 0.048595 0.052 Uiso 1 1 calc R U . . .
C21 C 1.0199(4) 0.53342(19) 0.10744(17) 0.0381(6) Uani 1 1 d . . . . .
C22 C 0.8688(4) 0.50568(19) 0.13641(18) 0.0378(6) Uani 1 1 d . . . . .
H22A H 0.776679 0.541134 0.127356 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8574(3) 0.42723(19) 0.17758(17) 0.0353(6) Uani 1 1 d . . . . .
C24 C 0.7237(3) 0.38339(18) 0.21699(18) 0.0353(6) Uani 1 1 d . . . . .
C25 C 0.5162(3) 0.37202(18) 0.30187(18) 0.0360(6) Uani 1 1 d . . . . .
C26 C 0.4184(3) 0.40676(19) 0.36454(19) 0.0395(7) Uani 1 1 d . . . . .
C27 C 0.3442(3) 0.4883(2) 0.3729(2) 0.0450(7) Uani 1 1 d . . . . .
H27A H 0.340959 0.529971 0.329762 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2743(4) 0.5076(2) 0.4463(2) 0.0502(8) Uani 1 1 d . . . . .
C29 C 0.1957(4) 0.5893(2) 0.4579(3) 0.0597(10) Uani 1 1 d . . . . .
H29A H 0.192508 0.632278 0.415936 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1252(4) 0.6064(3) 0.5284(3) 0.0662(11) Uani 1 1 d . . . . .
H30A H 0.070351 0.660491 0.534310 0.079 Uiso 1 1 calc R U . . .
C31 C 0.1319(4) 0.5456(3) 0.5923(3) 0.0670(11) Uani 1 1 d . . . . .
H31A H 0.081334 0.558732 0.641016 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2106(4) 0.4678(3) 0.5853(2) 0.0588(9) Uani 1 1 d . . . . .
H32A H 0.217801 0.427941 0.629769 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2818(4) 0.4460(2) 0.5118(2) 0.0493(8) Uani 1 1 d . . . . .
C34 C 0.3588(4) 0.3640(2) 0.5028(2) 0.0456(7) Uani 1 1 d . . . . .
H34A H 0.365255 0.322877 0.546211 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4243(3) 0.34474(19) 0.43001(19) 0.0377(6) Uani 1 1 d . . . . .
C36 C 0.5251(3) 0.27296(19) 0.40642(18) 0.0355(6) Uani 1 1 d . . . . .
C37 C 0.4655(4) 0.16786(19) 0.18430(18) 0.0384(6) Uani 1 1 d . . . . .
C38 C 0.4616(4) 0.2122(2) 0.1103(2) 0.0471(8) Uani 1 1 d . . . . .
C39 C 0.3215(5) 0.2158(2) 0.0596(2) 0.0528(8) Uani 1 1 d . . . . .
C40 C 0.1801(4) 0.1732(2) 0.0808(2) 0.0546(9) Uani 1 1 d . . . . .
C41 C 0.1805(4) 0.1276(2) 0.1527(2) 0.0489(8) Uani 1 1 d . . . . .
C42 C 0.3187(4) 0.1260(2) 0.20317(18) 0.0420(7) Uani 1 1 d . . . . .
B1 B 0.6775(4) 0.2345(2) 0.2845(2) 0.0330(7) 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C37 O1 B1 123.4(2) . . ?
C12 N1 C1 113.5(2) . . ?
C12 N1 B1 123.6(2) . . ?
C1 N1 B1 122.0(2) . . ?
C12 N2 C13 116.8(2) . . ?
C13 N3 C24 113.0(2) . . ?
C13 N3 B1 123.2(2) . . ?
C24 N3 B1 122.9(2) . . ?
C24 N4 C25 117.6(2) . . ?
C36 N5 C25 112.9(2) . . ?
C36 N5 B1 122.3(2) . . ?
C25 N5 B1 122.6(2) . . ?
C1 N6 C36 116.8(2) . . ?
N6 C1 N1 122.9(2) . . ?
N6 C1 C2 129.6(3) . . ?
N1 C1 C2 105.6(2) . . ?
C3 C2 C11 121.2(3) . . ?
C3 C2 C1 132.0(3) . . ?
C11 C2 C1 106.8(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 C9 120.1(3) . . ?
C5 C4 C9 117.8(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 C4 120.1(3) . . ?
C8 C9 C4 119.1(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C2 120.2(2) . . ?
C10 C11 C12 132.9(3) . . ?
C2 C11 C12 106.8(2) . . ?
N2 C12 N1 122.4(2) . . ?
N2 C12 C11 130.4(3) . . ?
N1 C12 C11 105.8(2) . . ?
N2 C13 N3 122.6(2) . . ?
N2 C13 C14 129.8(3) . . ?
N3 C13 C14 106.1(2) . . ?
C15 C14 C23 120.8(2) . . ?
C15 C14 C13 132.3(3) . . ?
C23 C14 C13 106.8(2) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 C21 120.3(3) . . ?
C17 C16 C21 118.2(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 C16 119.8(2) . . ?
C20 C21 C16 118.6(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C14 121.1(3) . . ?
C22 C23 C24 131.9(3) . . ?
C14 C23 C24 106.9(2) . . ?
N4 C24 N3 121.8(2) . . ?
N4 C24 C23 131.0(2) . . ?
N3 C24 C23 105.6(2) . . ?
N4 C25 N5 122.9(3) . . ?
N4 C25 C26 129.5(3) . . ?
N5 C25 C26 105.6(2) . . ?
C27 C26 C35 120.4(3) . . ?
C27 C26 C25 131.8(3) . . ?
C35 C26 C25 107.3(2) . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 C33 120.8(3) . . ?
C29 C28 C33 118.1(3) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 C28 119.9(3) . . ?
C32 C33 C28 119.3(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C26 121.2(3) . . ?
C34 C35 C36 131.4(3) . . ?
C26 C35 C36 106.9(2) . . ?
N6 C36 N5 122.7(3) . . ?
N6 C36 C35 129.2(3) . . ?
N5 C36 C35 106.3(2) . . ?
O1 C37 C38 122.9(3) . . ?
O1 C37 C42 121.2(2) . . ?
C38 C37 C42 115.8(3) . . ?
F1 C38 C39 118.5(3) . . ?
F1 C38 C37 119.4(3) . . ?
C39 C38 C37 122.1(3) . . ?
F2 C39 C38 119.8(3) . . ?
F2 C39 C40 120.4(3) . . ?
C38 C39 C40 119.8(3) . . ?
F3 C40 C41 121.0(3) . . ?
F3 C40 C39 119.5(3) . . ?
C41 C40 C39 119.5(3) . . ?
F4 C41 C42 120.1(3) . . ?
F4 C41 C40 119.6(3) . . ?
C42 C41 C40 120.3(3) . . ?
F5 C42 C41 119.0(3) . . ?
F5 C42 C37 118.5(3) . . ?
C41 C42 C37 122.4(3) . . ?
O1 B1 N1 110.6(2) . . ?
O1 B1 N3 116.5(2) . . ?
N1 B1 N3 104.0(2) . . ?
O1 B1 N5 115.2(2) . . ?
N1 B1 N5 104.9(2) . . ?
N3 B1 N5 104.4(2) . . ?
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
F1 C38 1.340(4) . ?
F2 C39 1.333(4) . ?
F3 C40 1.343(4) . ?
F4 C41 1.348(4) . ?
F5 C42 1.351(3) . ?
O1 C37 1.352(3) . ?
O1 B1 1.447(4) . ?
N1 C12 1.365(3) . ?
N1 C1 1.365(3) . ?
N1 B1 1.486(4) . ?
N2 C12 1.349(3) . ?
N2 C13 1.349(3) . ?
N3 C13 1.362(4) . ?
N3 C24 1.383(3) . ?
N3 B1 1.496(4) . ?
N4 C24 1.335(4) . ?
N4 C25 1.343(4) . ?
N5 C36 1.369(4) . ?
N5 C25 1.373(3) . ?
N5 B1 1.499(4) . ?
N6 C1 1.342(4) . ?
N6 C36 1.345(4) . ?
C1 C2 1.457(4) . ?
C2 C3 1.369(4) . ?
C2 C11 1.441(4) . ?
C3 C4 1.409(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.428(4) . ?
C4 C9 1.433(4) . ?
C5 C6 1.350(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.415(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.407(4) . ?
C10 C11 1.379(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.454(4) . ?
C13 C14 1.462(4) . ?
C14 C15 1.374(4) . ?
C14 C23 1.443(4) . ?
C15 C16 1.412(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.424(4) . ?
C16 C21 1.436(4) . ?
C17 C18 1.360(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.413(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.420(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.415(4) . ?
C22 C23 1.366(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.458(4) . ?
C25 C26 1.457(4) . ?
C26 C27 1.396(4) . ?
C26 C35 1.431(4) . ?
C27 C28 1.405(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.422(5) . ?
C28 C33 1.428(5) . ?
C29 C30 1.358(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.400(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.364(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.419(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.413(5) . ?
C34 C35 1.378(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.450(4) . ?
C37 C38 1.393(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.373(5) . ?
C39 C40 1.376(5) . ?
C40 C41 1.371(5) . ?
C41 C42 1.358(5) . ?
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
C36 N6 C1 N1 -7.4(4) . . . . ?
C36 N6 C1 C2 154.4(3) . . . . ?
C12 N1 C1 N6 152.8(3) . . . . ?
B1 N1 C1 N6 -16.7(4) . . . . ?
C12 N1 C1 C2 -12.7(3) . . . . ?
B1 N1 C1 C2 177.8(2) . . . . ?
N6 C1 C2 C3 21.7(5) . . . . ?
N1 C1 C2 C3 -174.1(3) . . . . ?
N6 C1 C2 C11 -156.1(3) . . . . ?
N1 C1 C2 C11 8.1(3) . . . . ?
C11 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C2 C3 C4 C9 2.2(4) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
C9 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 -177.4(3) . . . . ?
C7 C8 C9 C4 1.5(5) . . . . ?
C3 C4 C9 C10 -1.5(4) . . . . ?
C5 C4 C9 C10 177.4(3) . . . . ?
C3 C4 C9 C8 179.6(3) . . . . ?
C5 C4 C9 C8 -1.6(4) . . . . ?
C8 C9 C10 C11 177.7(3) . . . . ?
C4 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C2 3.1(4) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C3 C2 C11 C10 -2.4(4) . . . . ?
C1 C2 C11 C10 175.7(3) . . . . ?
C3 C2 C11 C12 -179.4(3) . . . . ?
C1 C2 C11 C12 -1.4(3) . . . . ?
C13 N2 C12 N1 6.6(4) . . . . ?
C13 N2 C12 C11 -158.4(3) . . . . ?
C1 N1 C12 N2 -156.4(3) . . . . ?
B1 N1 C12 N2 12.9(4) . . . . ?
C1 N1 C12 C11 11.9(3) . . . . ?
B1 N1 C12 C11 -178.8(2) . . . . ?
C10 C11 C12 N2 -15.5(5) . . . . ?
C2 C11 C12 N2 161.1(3) . . . . ?
C10 C11 C12 N1 177.6(3) . . . . ?
C2 C11 C12 N1 -5.9(3) . . . . ?
C12 N2 C13 N3 -5.8(4) . . . . ?
C12 N2 C13 C14 157.9(3) . . . . ?
C24 N3 C13 N2 154.6(3) . . . . ?
B1 N3 C13 N2 -14.5(4) . . . . ?
C24 N3 C13 C14 -12.5(3) . . . . ?
B1 N3 C13 C14 178.5(3) . . . . ?
N2 C13 C14 C15 17.2(5) . . . . ?
N3 C13 C14 C15 -177.0(3) . . . . ?
N2 C13 C14 C23 -159.4(3) . . . . ?
N3 C13 C14 C23 6.5(3) . . . . ?
C23 C14 C15 C16 -2.8(4) . . . . ?
C13 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 -178.7(3) . . . . ?
C14 C15 C16 C21 2.5(4) . . . . ?
C15 C16 C17 C18 179.6(3) . . . . ?
C21 C16 C17 C18 -1.5(5) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C19 C20 C21 C16 -1.7(5) . . . . ?
C15 C16 C21 C22 -0.2(4) . . . . ?
C17 C16 C21 C22 -179.1(3) . . . . ?
C15 C16 C21 C20 -179.1(3) . . . . ?
C17 C16 C21 C20 2.1(4) . . . . ?
C20 C21 C22 C23 177.0(3) . . . . ?
C16 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 C14 1.5(4) . . . . ?
C21 C22 C23 C24 177.2(3) . . . . ?
C15 C14 C23 C22 0.8(5) . . . . ?
C13 C14 C23 C22 177.8(3) . . . . ?
C15 C14 C23 C24 -175.8(3) . . . . ?
C13 C14 C23 C24 1.2(3) . . . . ?
C25 N4 C24 N3 8.2(4) . . . . ?
C25 N4 C24 C23 -155.6(3) . . . . ?
C13 N3 C24 N4 -154.2(3) . . . . ?
B1 N3 C24 N4 14.9(4) . . . . ?
C13 N3 C24 C23 13.2(3) . . . . ?
B1 N3 C24 C23 -177.7(3) . . . . ?
C22 C23 C24 N4 -18.6(5) . . . . ?
C14 C23 C24 N4 157.5(3) . . . . ?
C22 C23 C24 N3 175.6(3) . . . . ?
C14 C23 C24 N3 -8.3(3) . . . . ?
C24 N4 C25 N5 -11.5(4) . . . . ?
C24 N4 C25 C26 150.1(3) . . . . ?
C36 N5 C25 N4 155.4(3) . . . . ?
B1 N5 C25 N4 -8.3(4) . . . . ?
C36 N5 C25 C26 -10.0(3) . . . . ?
B1 N5 C25 C26 -173.6(2) . . . . ?
N4 C25 C26 C27 13.7(5) . . . . ?
N5 C25 C26 C27 177.8(3) . . . . ?
N4 C25 C26 C35 -158.2(3) . . . . ?
N5 C25 C26 C35 5.8(3) . . . . ?
C35 C26 C27 C28 -0.7(4) . . . . ?
C25 C26 C27 C28 -171.7(3) . . . . ?
C26 C27 C28 C29 -179.4(3) . . . . ?
C26 C27 C28 C33 1.3(4) . . . . ?
C27 C28 C29 C30 178.4(3) . . . . ?
C33 C28 C29 C30 -2.2(5) . . . . ?
C28 C29 C30 C31 1.9(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 -2.2(5) . . . . ?
C31 C32 C33 C34 -177.8(3) . . . . ?
C31 C32 C33 C28 1.8(5) . . . . ?
C27 C28 C33 C34 -0.7(4) . . . . ?
C29 C28 C33 C34 180.0(3) . . . . ?
C27 C28 C33 C32 179.7(3) . . . . ?
C29 C28 C33 C32 0.3(4) . . . . ?
C32 C33 C34 C35 179.0(3) . . . . ?
C28 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C26 1.2(4) . . . . ?
C33 C34 C35 C36 171.8(3) . . . . ?
C27 C26 C35 C34 -0.6(4) . . . . ?
C25 C26 C35 C34 172.5(3) . . . . ?
C27 C26 C35 C36 -173.2(3) . . . . ?
C25 C26 C35 C36 -0.1(3) . . . . ?
C1 N6 C36 N5 11.9(4) . . . . ?
C1 N6 C36 C35 -150.9(3) . . . . ?
C25 N5 C36 N6 -156.2(3) . . . . ?
B1 N5 C36 N6 7.5(4) . . . . ?
C25 N5 C36 C35 10.0(3) . . . . ?
B1 N5 C36 C35 173.7(2) . . . . ?
C34 C35 C36 N6 -12.3(5) . . . . ?
C26 C35 C36 N6 159.3(3) . . . . ?
C34 C35 C36 N5 -177.2(3) . . . . ?
C26 C35 C36 N5 -5.6(3) . . . . ?
B1 O1 C37 C38 75.6(4) . . . . ?
B1 O1 C37 C42 -108.0(3) . . . . ?
O1 C37 C38 F1 -0.6(5) . . . . ?
C42 C37 C38 F1 -177.3(3) . . . . ?
O1 C37 C38 C39 177.8(3) . . . . ?
C42 C37 C38 C39 1.1(5) . . . . ?
F1 C38 C39 F2 -2.0(5) . . . . ?
C37 C38 C39 F2 179.7(3) . . . . ?
F1 C38 C39 C40 177.0(3) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
F2 C39 C40 F3 -1.0(6) . . . . ?
C38 C39 C40 F3 -180.0(3) . . . . ?
F2 C39 C40 C41 179.2(3) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
F3 C40 C41 F4 1.8(5) . . . . ?
C39 C40 C41 F4 -178.4(3) . . . . ?
F3 C40 C41 C42 -178.7(3) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
F4 C41 C42 F5 -0.8(5) . . . . ?
C40 C41 C42 F5 179.6(3) . . . . ?
F4 C41 C42 C37 178.1(3) . . . . ?
C40 C41 C42 C37 -1.4(5) . . . . ?
O1 C37 C42 F5 2.5(4) . . . . ?
C38 C37 C42 F5 179.2(3) . . . . ?
O1 C37 C42 C41 -176.4(3) . . . . ?
C38 C37 C42 C41 0.3(5) . . . . ?
C37 O1 B1 N1 160.7(2) . . . . ?
C37 O1 B1 N3 -80.8(3) . . . . ?
C37 O1 B1 N5 41.9(3) . . . . ?
C12 N1 B1 O1 97.9(3) . . . . ?
C1 N1 B1 O1 -93.7(3) . . . . ?
C12 N1 B1 N3 -27.9(3) . . . . ?
C1 N1 B1 N3 140.5(2) . . . . ?
C12 N1 B1 N5 -137.3(2) . . . . ?
C1 N1 B1 N5 31.1(3) . . . . ?
C13 N3 B1 O1 -93.4(3) . . . . ?
C24 N3 B1 O1 98.6(3) . . . . ?
C13 N3 B1 N1 28.6(4) . . . . ?
C24 N3 B1 N1 -139.3(3) . . . . ?
C13 N3 B1 N5 138.4(3) . . . . ?
C24 N3 B1 N5 -29.6(3) . . . . ?
C36 N5 B1 O1 95.1(3) . . . . ?
C25 N5 B1 O1 -102.7(3) . . . . ?
C36 N5 B1 N1 -26.7(3) . . . . ?
C25 N5 B1 N1 135.4(2) . . . . ?
C36 N5 B1 N3 -135.9(2) . . . . ?
C25 N5 B1 N3 26.3(3) . . . . ?
