#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:44:49 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063400.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_7063400
loop_
_publ_author_name
'Martyanova, Elena G.'
'Martyanov, Timofey P.'
'Tomilin, Denis N.'
'Ushakov, Igor A.'
'Korchagin, Denis V.'
'Spirin, Maxim G.'
'Razumov, Vladimir F.'
'Sobenina, Lyubov N.'
'Trofimov, Boris A.'
_publ_section_title
;
 Pyridyl-BODIPY dyes: synthesis, optical properties and adsorption on CdSe
 quantum dots
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15036
_journal_page_last               15044
_journal_paper_doi               10.1039/D4NJ02588A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C21 H13 B F5 N3'
_chemical_formula_weight         413.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.902(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1534(7)
_cell_length_b                   7.4412(2)
_cell_length_c                   23.4217(7)
_cell_measurement_reflns_used    5017
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.2076
_cell_measurement_theta_min      2.8353
_cell_volume                     3529.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0420
_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)+(0.0504P)²+0.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5458
_reflns_number_total             7170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02588a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7063398--7063401.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063400
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
F1A F 0.58817(5) 0.16317(13) 0.65287(4) 0.0184(2) Uani 1 1 d . . . . .
F1B F 0.41861(5) -1.12074(14) 0.82906(5) 0.0213(2) Uani 1 1 d . . . . .
F2A F 0.62038(5) -0.10629(14) 0.70230(4) 0.0191(2) Uani 1 1 d . . . . .
F2B F 0.37381(5) -0.85631(14) 0.78117(4) 0.0200(2) Uani 1 1 d . . . . .
F3B F 0.41537(5) -0.93117(16) 1.06346(5) 0.0314(3) Uani 1 1 d . . . . .
F4B F 0.34391(6) -1.13840(16) 1.02265(5) 0.0321(3) Uani 1 1 d . . . . .
F3A F 0.64958(6) -0.08752(18) 0.44687(5) 0.0374(3) Uani 1 1 d . . . . .
F4A F 0.68884(6) 0.17162(17) 0.48174(6) 0.0404(3) Uani 1 1 d . . . . .
N1A N 0.58342(7) -0.09745(19) 0.59077(6) 0.0152(3) Uani 1 1 d . . . . .
F5B F 0.31374(6) -0.86143(18) 1.01194(5) 0.0392(3) Uani 1 1 d . . . . .
F5A F 0.74809(5) -0.06464(19) 0.51462(5) 0.0385(3) Uani 1 1 d . . . . .
N2A N 0.69147(7) 0.0409(2) 0.66029(6) 0.0148(3) Uani 1 1 d . . . . .
N2B N 0.32196(7) -1.0098(2) 0.84077(6) 0.0159(3) Uani 1 1 d . . . . .
N1B N 0.43162(7) -0.8586(2) 0.89331(7) 0.0163(3) Uani 1 1 d . . . . .
C12B C 0.24045(8) -1.0495(2) 0.72957(8) 0.0173(4) Uani 1 1 d . . . . .
C12A C 0.75323(8) 0.0850(2) 0.77620(8) 0.0164(4) Uani 1 1 d . . . . .
C5A C 0.66418(8) -0.0112(2) 0.55082(8) 0.0165(4) Uani 1 1 d . . . . .
C7A C 0.70718(8) 0.0525(2) 0.60820(8) 0.0165(4) Uani 1 1 d . . . . .
C4A C 0.60317(8) -0.0903(2) 0.54112(8) 0.0164(4) Uani 1 1 d . . . . .
C4B C 0.42608(9) -0.8729(2) 0.95047(8) 0.0181(4) Uani 1 1 d . . . . .
C21A C 0.81261(9) 0.0216(2) 0.82151(8) 0.0203(4) Uani 1 1 d . . . . .
H21A H 0.846876 -0.016670 0.809741 0.024 Uiso 1 1 calc R U . . .
C1B C 0.48335(8) -0.7472(2) 0.90176(8) 0.0186(4) Uani 1 1 d . . . . .
C10B C 0.26178(8) -1.0550(2) 0.79740(8) 0.0169(4) Uani 1 1 d . . . . .
C7B C 0.32000(9) -1.0263(2) 0.89963(8) 0.0180(4) Uani 1 1 d . . . . .
C8B C 0.25586(9) -1.0894(3) 0.89028(9) 0.0213(4) Uani 1 1 d . . . . .
H8BA H 0.240963 -1.116419 0.922061 0.026 Uiso 1 1 calc R U . . .
C21B C 0.17736(9) -0.9838(3) 0.69354(8) 0.0198(4) Uani 1 1 d . . . . .
H21B H 0.149912 -0.943912 0.713370 0.024 Uiso 1 1 calc R U . . .
C10A C 0.74591(8) 0.0875(2) 0.71126(8) 0.0156(4) Uani 1 1 d . . . . .
C3B C 0.47706(9) -0.7693(3) 0.99465(8) 0.0210(4) Uani 1 1 d . . . . .
H3BA H 0.485792 -0.756307 1.037633 0.025 Uiso 1 1 calc R U . . .
C19B C 0.19194(8) -1.0372(2) 0.59913(8) 0.0178(4) Uani 1 1 d . . . . .
H19A H 0.175790 -1.031853 0.554898 0.021 Uiso 1 1 calc R U . . .
C18B C 0.25331(9) -1.1064(3) 0.63414(9) 0.0230(4) Uani 1 1 d . . . . .
H18A H 0.279159 -1.151790 0.613425 0.028 Uiso 1 1 calc R U . . .
C17A C 0.70458(9) 0.1469(2) 0.79522(8) 0.0186(4) Uani 1 1 d . . . . .
H17A H 0.664208 0.193376 0.765291 0.022 Uiso 1 1 calc R U . . .
C19A C 0.77304(9) 0.0725(3) 0.90160(8) 0.0223(4) Uani 1 1 d . . . . .
H19B H 0.779431 0.065778 0.944170 0.027 Uiso 1 1 calc R U . . .
C9B C 0.22004(9) -1.1037(3) 0.82795(8) 0.0197(4) Uani 1 1 d . . . . .
H9BA H 0.175146 -1.139777 0.808124 0.024 Uiso 1 1 calc R U . . .
C5B C 0.37107(9) -0.9622(2) 0.95242(8) 0.0183(4) Uani 1 1 d . . . . .
C2A C 0.50863(9) -0.2473(3) 0.50913(8) 0.0204(4) Uani 1 1 d . . . . .
H2AA H 0.470957 -0.316355 0.484569 0.025 Uiso 1 1 calc R U . . .
C6B C 0.36168(9) -0.9728(3) 1.01298(8) 0.0227(4) Uani 1 1 d . . . . .
C1A C 0.52631(8) -0.1934(2) 0.57133(8) 0.0177(4) Uani 1 1 d . . . . .
C17B C 0.27858(9) -1.1120(2) 0.69834(8) 0.0193(4) Uani 1 1 d . . . . .
H17B H 0.321687 -1.157915 0.721394 0.023 Uiso 1 1 calc R U . . .
C18A C 0.71540(9) 0.1404(3) 0.85769(9) 0.0232(4) Uani 1 1 d . . . . .
H18B H 0.682347 0.183556 0.870325 0.028 Uiso 1 1 calc R U . . .
C16A C 0.47606(8) -0.1127(3) 0.64791(8) 0.0208(4) Uani 1 1 d . . . . .
H16A H 0.495171 0.003836 0.654002 0.025 Uiso 1 1 calc R U . . .
C9A C 0.79738(9) 0.1340(2) 0.69208(9) 0.0193(4) Uani 1 1 d . . . . .
H9AA H 0.840743 0.171173 0.718691 0.023 Uiso 1 1 calc R U . . .
C16B C 0.51647(9) -0.8179(3) 0.81330(9) 0.0237(4) Uani 1 1 d . . . . .
H16B H 0.507416 -0.941889 0.815486 0.028 Uiso 1 1 calc R U . . .
C3A C 0.55552(9) -0.1823(2) 0.49022(8) 0.0201(4) Uani 1 1 d . . . . .
H3AA H 0.555806 -0.196680 0.450027 0.024 Uiso 1 1 calc R U . . .
C8A C 0.77349(9) 0.1159(2) 0.62933(8) 0.0196(4) Uani 1 1 d . . . . .
H8AA H 0.796685 0.140900 0.603867 0.023 Uiso 1 1 calc R U . . .
C20A C 0.82172(9) 0.0142(3) 0.88343(9) 0.0247(4) Uani 1 1 d . . . . .
H20A H 0.861934 -0.031605 0.913821 0.030 Uiso 1 1 calc R U . . .
C13B C 0.51979(9) -0.5143(3) 0.84793(9) 0.0278(5) Uani 1 1 d . . . . .
H13A H 0.513429 -0.427385 0.874671 0.033 Uiso 1 1 calc R U . . .
C20B C 0.15459(9) -0.9763(3) 0.62935(9) 0.0223(4) Uani 1 1 d . . . . .
H20B H 0.112048 -0.927841 0.605673 0.027 Uiso 1 1 calc R U . . .
C6A C 0.68735(9) 0.0011(3) 0.49860(8) 0.0223(4) Uani 1 1 d . . . . .
C11B C 0.50569(8) -0.6950(3) 0.85305(8) 0.0193(4) Uani 1 1 d . . . . .
C13A C 0.45792(10) -0.4026(3) 0.60142(10) 0.0327(5) Uani 1 1 d . . . . .
H13B H 0.464260 -0.490162 0.574832 0.039 Uiso 1 1 calc R U . . .
B1B B 0.38688(10) -0.9612(3) 0.83277(9) 0.0164(4) Uani 1 1 d . . . . .
C15B C 0.54046(9) -0.7578(3) 0.77066(9) 0.0314(5) Uani 1 1 d . . . . .
H15A H 0.547679 -0.843366 0.743977 0.038 Uiso 1 1 calc R U . . .
B1A B 0.61984(9) -0.0009(3) 0.65412(9) 0.0151(4) Uani 1 1 d . . . . .
C15A C 0.43668(9) -0.1616(3) 0.67824(9) 0.0259(5) Uani 1 1 d . . . . .
H15B H 0.429468 -0.076102 0.704952 0.031 Uiso 1 1 calc R U . . .
C2B C 0.51177(9) -0.6907(3) 0.96408(9) 0.0216(4) Uani 1 1 d . . . . .
H2BA H 0.548461 -0.612138 0.982055 0.026 Uiso 1 1 calc R U . . .
N3B N 0.55429(9) -0.5817(3) 0.76496(9) 0.0440(5) Uani 1 1 d . . . . .
N3A N 0.40779(9) -0.3245(3) 0.67205(9) 0.0368(5) Uani 1 1 d . . . . .
C11A C 0.48784(8) -0.2343(3) 0.60828(8) 0.0200(4) Uani 1 1 d . . . . .
C14B C 0.54307(10) -0.4621(3) 0.80380(10) 0.0355(5) Uani 1 1 d . . . . .
H14A H 0.551567 -0.338327 0.800411 0.043 Uiso 1 1 calc R U . . .
C14A C 0.41893(11) -0.4418(3) 0.63348(11) 0.0400(6) Uani 1 1 d . . . . .
H14B H 0.399018 -0.557149 0.628014 0.048 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
C1A N1A C4A 107.66(14) . . ?
C1A N1A B1A 128.08(14) . . ?
C4A N1A B1A 124.16(14) . . ?
C10A N2A C7A 107.77(13) . . ?
C10A N2A B1A 129.79(14) . . ?
C7A N2A B1A 122.17(14) . . ?
C10B N2B C7B 107.66(13) . . ?
C10B N2B B1B 129.93(14) . . ?
C7B N2B B1B 122.25(14) . . ?
C1B N1B C4B 107.61(15) . . ?
C1B N1B B1B 128.08(14) . . ?
C4B N1B B1B 124.27(14) . . ?
C21B C12B C17B 117.91(16) . . ?
C21B C12B C10B 118.03(15) . . ?
C17B C12B C10B 124.03(16) . . ?
C21A C12A C17A 118.64(16) . . ?
C21A C12A C10A 117.90(15) . . ?
C17A C12A C10A 123.45(16) . . ?
C7A C5A C4A 122.73(16) . . ?
C7A C5A C6A 116.22(15) . . ?
C4A C5A C6A 121.00(16) . . ?
C5A C7A N2A 120.71(15) . . ?
C5A C7A C8A 131.24(16) . . ?
N2A C7A C8A 107.62(15) . . ?
N1A C4A C5A 119.04(15) . . ?
N1A C4A C3A 107.77(15) . . ?
C5A C4A C3A 133.00(16) . . ?
N1B C4B C5B 118.77(16) . . ?
N1B C4B C3B 107.82(15) . . ?
C5B C4B C3B 132.94(16) . . ?
C20A C21A C12A 120.21(17) . . ?
N1B C1B C2B 109.31(15) . . ?
N1B C1B C11B 125.23(16) . . ?
C2B C1B C11B 125.46(17) . . ?
N2B C10B C9B 109.19(15) . . ?
N2B C10B C12B 126.57(15) . . ?
C9B C10B C12B 124.20(16) . . ?
C5B C7B N2B 120.68(15) . . ?
C5B C7B C8B 130.96(16) . . ?
N2B C7B C8B 107.67(15) . . ?
C9B C8B C7B 107.68(16) . . ?
C20B C21B C12B 120.48(16) . . ?
N2A C10A C9A 108.94(15) . . ?
N2A C10A C12A 126.68(15) . . ?
C9A C10A C12A 124.34(16) . . ?
C2B C3B C4B 107.49(16) . . ?
C20B C19B C18B 118.45(16) . . ?
C19B C18B C17B 122.02(17) . . ?
C18A C17A C12A 119.90(17) . . ?
C18A C19A C20A 119.43(17) . . ?
C8B C9B C10B 107.76(16) . . ?
C7B C5B C4B 122.79(16) . . ?
C7B C5B C6B 116.55(15) . . ?
C4B C5B C6B 120.29(16) . . ?
C3A C2A C1A 107.74(16) . . ?
F3B C6B F5B 106.80(16) . . ?
F3B C6B F4B 106.37(15) . . ?
F5B C6B F4B 106.67(15) . . ?
F3B C6B C5B 114.02(15) . . ?
F5B C6B C5B 111.04(15) . . ?
F4B C6B C5B 111.51(16) . . ?
N1A C1A C2A 109.11(15) . . ?
N1A C1A C11A 126.39(16) . . ?
C2A C1A C11A 124.49(16) . . ?
C18B C17B C12B 119.72(17) . . ?
C19A C18A C17A 121.04(17) . . ?
C15A C16A C11A 119.98(18) . . ?
C8A C9A C10A 107.89(16) . . ?
C15B C16B C11B 119.39(19) . . ?
C2A C3A C4A 107.70(16) . . ?
C9A C8A C7A 107.72(15) . . ?
C19A C20A C21A 120.73(18) . . ?
C14B C13B C11B 119.88(19) . . ?
C19B C20B C21B 121.37(18) . . ?
F4A C6A F3A 106.44(15) . . ?
F4A C6A F5A 106.80(15) . . ?
F3A C6A F5A 105.30(15) . . ?
F4A C6A C5A 110.79(15) . . ?
F3A C6A C5A 114.32(15) . . ?
F5A C6A C5A 112.66(15) . . ?
C16B C11B C13B 118.02(17) . . ?
C16B C11B C1B 123.27(18) . . ?
C13B C11B C1B 118.64(16) . . ?
C14A C13A C11A 119.82(19) . . ?
F2B B1B F1B 111.15(14) . . ?
F2B B1B N1B 110.65(15) . . ?
F1B B1B N1B 108.73(14) . . ?
F2B B1B N2B 111.20(14) . . ?
F1B B1B N2B 108.67(15) . . ?
N1B B1B N2B 106.28(13) . . ?
N3B C15B C16B 123.28(19) . . ?
F2A B1A F1A 110.65(14) . . ?
F2A B1A N1A 110.55(15) . . ?
F1A B1A N1A 108.77(14) . . ?
F2A B1A N2A 111.57(14) . . ?
F1A B1A N2A 107.97(15) . . ?
N1A B1A N2A 107.20(13) . . ?
N3A C15A C16A 123.55(18) . . ?
C3B C2B C1B 107.76(17) . . ?
C15B N3B C14B 116.87(18) . . ?
C14A N3A C15A 116.45(17) . . ?
C16A C11A C13A 116.80(16) . . ?
C16A C11A C1A 124.49(17) . . ?
C13A C11A C1A 118.62(17) . . ?
N3B C14B C13B 122.5(2) . . ?
N3A C14A C13A 123.4(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
F1A B1A 1.403(2) . ?
F1B B1B 1.400(2) . ?
F2A B1A 1.370(2) . ?
F2B B1B 1.368(2) . ?
F3B C6B 1.330(2) . ?
F4B C6B 1.341(2) . ?
F3A C6A 1.335(2) . ?
F4A C6A 1.333(2) . ?
N1A C1A 1.361(2) . ?
N1A C4A 1.400(2) . ?
N1A B1A 1.549(2) . ?
F5B C6B 1.339(2) . ?
F5A C6A 1.335(2) . ?
N2A C10A 1.354(2) . ?
N2A C7A 1.400(2) . ?
N2A B1A 1.565(2) . ?
N2B C10B 1.351(2) . ?
N2B C7B 1.402(2) . ?
N2B B1B 1.566(2) . ?
N1B C1B 1.362(2) . ?
N1B C4B 1.397(2) . ?
N1B B1B 1.561(2) . ?
C12B C21B 1.396(2) . ?
C12B C17B 1.402(2) . ?
C12B C10B 1.463(2) . ?
C12A C21A 1.396(2) . ?
C12A C17A 1.401(2) . ?
C12A C10A 1.463(2) . ?
C5A C7A 1.379(2) . ?
C5A C4A 1.406(2) . ?
C5A C6A 1.509(2) . ?
C7A C8A 1.427(2) . ?
C4A C3A 1.409(2) . ?
C4B C5B 1.405(2) . ?
C4B C3B 1.412(3) . ?
C21A C20A 1.382(2) . ?
C1B C2B 1.400(2) . ?
C1B C11B 1.468(2) . ?
C10B C9B 1.427(2) . ?
C7B C5B 1.379(2) . ?
C7B C8B 1.427(2) . ?
C8B C9B 1.354(3) . ?
C21B C20B 1.380(3) . ?
C10A C9A 1.427(2) . ?
C3B C2B 1.376(3) . ?
C19B C20B 1.366(3) . ?
C19B C18B 1.372(3) . ?
C18B C17B 1.376(3) . ?
C17A C18A 1.384(2) . ?
C19A C18A 1.371(3) . ?
C19A C20A 1.380(3) . ?
C5B C6B 1.517(2) . ?
C2A C3A 1.372(2) . ?
C2A C1A 1.405(2) . ?
C1A C11A 1.472(2) . ?
C16A C15A 1.379(3) . ?
C16A C11A 1.395(2) . ?
C9A C8A 1.352(3) . ?
C16B C15B 1.382(3) . ?
C16B C11B 1.393(2) . ?
C13B C14B 1.385(3) . ?
C13B C11B 1.396(3) . ?
C13A C14A 1.386(3) . ?
C13A C11A 1.395(3) . ?
C15B N3B 1.365(3) . ?
C15A N3A 1.351(3) . ?
N3B C14B 1.365(3) . ?
N3A C14A 1.349(3) . ?
