#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063754.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_7063754
loop_
_publ_author_name
'Tolstikov, Svyatoslav E.'
'Kolesnikov, Andrey E.'
'Smirnova, Kristina A.'
'Letyagin, Gleb A.'
'Bogomyakov, Artem S.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted
 nitronyl nitroxides: peculiarities of structure and magnetic properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1039/D5NJ00967G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C48 H44 Cu2 F24 N6 O14'
_chemical_formula_weight         1511.97
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-29 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.6193(14)
_cell_angle_beta                 91.6410(15)
_cell_angle_gamma                117.0145(14)
_cell_formula_units_Z            1
_cell_length_a                   10.6583(3)
_cell_length_b                   11.4385(4)
_cell_length_c                   14.7135(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      3.10
_cell_volume                     1550.43(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23782
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.766
_diffrn_reflns_theta_min         3.096
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0425
_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)+(0.0609P)²+0.8882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4725
_reflns_number_total             5559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           090b
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_database_code               7063754
_shelx_shelxl_version_number     2019/3
_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, -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
Cu Cu 0.50273(4) 0.58098(4) 0.70201(2) 0.05332(14) Uani 1 1 d . . . . .
O1 O 0.6661(2) 0.7484(2) 0.77723(13) 0.0735(5) Uani 1 1 d . . . . .
C1 C 0.8157(4) 0.9130(5) 0.9090(3) 0.0923(11) Uani 1 1 d . . . . .
C2 C 0.6673(3) 0.8175(3) 0.85657(19) 0.0664(7) Uani 1 1 d . . . . .
O2 O 0.3659(2) 0.6520(2) 0.78480(13) 0.0703(5) Uani 1 1 d . . . . .
C3 C 0.5553(3) 0.8200(3) 0.8985(2) 0.0716(8) Uani 1 1 d . . . . .
H3 H 0.574851 0.877313 0.957627 0.086 Uiso 1 1 calc R U . . .
O3 O 0.5305(2) 0.4769(3) 0.78474(15) 0.0790(6) Uani 1 1 d . . . . .
C4 C 0.4140(3) 0.7419(3) 0.85797(18) 0.0609(6) Uani 1 1 d . . . . .
O4 O 0.6775(2) 0.5397(2) 0.62839(14) 0.0682(5) Uani 1 1 d . . . . .
C5 C 0.3025(4) 0.7727(4) 0.9048(2) 0.0823(9) Uani 1 1 d . . . . .
C6 C 0.6527(7) 0.4541(9) 0.9077(4) 0.1239(18) Uani 1 1 d . . . . .
C7 C 0.6485(4) 0.4834(4) 0.8111(2) 0.0797(9) Uani 1 1 d . . . . .
C8 C 0.7664(4) 0.5131(4) 0.7667(2) 0.0776(9) Uani 1 1 d . . . . .
H8 H 0.845427 0.514540 0.796494 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7728(3) 0.5412(3) 0.6785(2) 0.0623(7) Uani 1 1 d . . . . .
C10 C 0.9129(4) 0.5758(4) 0.6375(3) 0.0813(9) Uani 1 1 d . . . . .
O1R O 0.32836(17) 0.42167(16) 0.63005(11) 0.0511(4) Uani 1 1 d . . . . .
N2R N 0.2771(2) 0.2987(2) 0.63981(13) 0.0486(4) Uani 1 1 d . . . . .
C3R C 0.1522(3) 0.2373(3) 0.6903(2) 0.0615(6) Uani 1 1 d . . . . .
C4R C 0.1813(4) 0.3257(4) 0.7894(3) 0.0995(13) Uani 1 1 d . . . . .
H4RA H 0.185859 0.410455 0.786063 0.149 Uiso 1 1 calc R U . . .
H4RB H 0.270184 0.341563 0.820179 0.149 Uiso 1 1 calc R U . . .
H4RC H 0.106223 0.280483 0.824011 0.149 Uiso 1 1 calc R U . . .
C5R C 0.0294(3) 0.2349(4) 0.6328(3) 0.0965(12) Uani 1 1 d . . . . .
H5RA H 0.013591 0.180223 0.570612 0.145 Uiso 1 1 calc R U . . .
H5RB H 0.052389 0.325361 0.629717 0.145 Uiso 1 1 calc R U . . .
H5RC H -0.055066 0.197670 0.661828 0.145 Uiso 1 1 calc R U . . .
C6R C 0.1389(3) 0.0950(3) 0.6840(2) 0.0633(7) Uani 1 1 d . . . . .
C7R C 0.2143(5) 0.0839(5) 0.7691(3) 0.1024(13) Uani 1 1 d . . . . .
H7RA H 0.213202 -0.002208 0.756339 0.154 Uiso 1 1 calc R U . . .
H7RB H 0.166141 0.092210 0.822296 0.154 Uiso 1 1 calc R U . . .
H7RC H 0.310831 0.154810 0.782223 0.154 Uiso 1 1 calc R U . . .
C8R C -0.0118(4) -0.0219(4) 0.6563(3) 0.0899(11) Uani 1 1 d . . . . .
H8RA H -0.051627 -0.019942 0.597568 0.135 Uiso 1 1 calc R U . . .
H8RB H -0.069270 -0.013290 0.703612 0.135 Uiso 1 1 calc R U . . .
H8RC H -0.009374 -0.105947 0.650126 0.135 Uiso 1 1 calc R U . . .
N9R N 0.2255(2) 0.0857(2) 0.60630(15) 0.0565(5) Uani 1 1 d . . . . .
O10R O 0.2215(2) -0.02480(19) 0.56469(16) 0.0747(6) Uani 1 1 d . . . . .
C11R C 0.3099(2) 0.2071(2) 0.59092(16) 0.0482(5) Uani 1 1 d . . . . .
C12R C 0.4178(2) 0.2345(2) 0.52822(16) 0.0469(5) Uani 1 1 d . . . . .
C13R C 0.4140(2) 0.2951(2) 0.45721(16) 0.0481(5) Uani 1 1 d . . . . .
H13R H 0.339623 0.315111 0.449264 0.058 Uiso 1 1 calc R U . . .
N14R N 0.5119(2) 0.3267(2) 0.39901(13) 0.0480(4) Uani 1 1 d . . . . .
C15R C 0.6185(3) 0.2972(3) 0.41243(18) 0.0547(6) Uani 1 1 d . . . . .
H15R H 0.687946 0.319180 0.372823 0.066 Uiso 1 1 calc R U . . .
C16R C 0.6307(3) 0.2366(3) 0.48130(19) 0.0578(6) Uani 1 1 d . . . . .
H16R H 0.705644 0.216725 0.486924 0.069 Uiso 1 1 calc R U . . .
C17R C 0.5304(3) 0.2053(2) 0.54229(17) 0.0515(5) Uani 1 1 d . . . . .
O18R O 0.5309(2) 0.1534(2) 0.61545(13) 0.0644(5) Uani 1 1 d . . . . .
C19R C 0.6485(3) 0.1303(3) 0.6390(2) 0.0693(7) Uani 1 1 d . . . . .
H19A H 0.736754 0.214556 0.652906 0.083 Uiso 1 1 calc R U . . .
H19B H 0.656501 0.067647 0.587250 0.083 Uiso 1 1 calc R U . . .
C20R C 0.6192(4) 0.0725(5) 0.7231(3) 0.0971(12) Uani 1 1 d . . . . .
H20A H 0.527828 -0.006457 0.710109 0.146 Uiso 1 1 calc R U . . .
H20B H 0.619658 0.138519 0.775219 0.146 Uiso 1 1 calc R U . . .
H20C H 0.691222 0.048334 0.737944 0.146 Uiso 1 1 calc R U . . .
F1A F 0.8327(14) 0.9225(18) 0.9977(8) 0.172(7) Uani 0.5 1 d . . P A 1
F2A F 0.8624(17) 1.0308(13) 0.8893(12) 0.163(6) Uani 0.5 1 d . . P A 1
F3A F 0.9135(15) 0.870(2) 0.8762(10) 0.123(4) Uani 0.5 1 d . . P A 1
F7A F 0.690(3) 0.552(3) 0.9689(14) 0.187(9) Uani 0.5 1 d . U P B 1
F6A F 0.262(2) 0.832(2) 0.8520(13) 0.141(6) Uani 0.5 1 d . . P C 1
F5A F 0.355(5) 0.841(7) 0.992(4) 0.107(5) Uani 0.5 1 d . . P C 1
F4A F 0.191(6) 0.656(7) 0.907(4) 0.117(7) Uani 0.5 1 d . . P C 1
F8A F 0.528(3) 0.348(3) 0.9179(13) 0.167(7) Uani 0.5 1 d . U P B 1
F9A F 0.748(3) 0.408(2) 0.9182(16) 0.194(9) Uani 0.5 1 d . U P B 1
F10A F 1.0271(14) 0.6604(15) 0.6945(8) 0.156(7) Uani 0.5 1 d . . P D 1
F11A F 0.9206(15) 0.6295(13) 0.5683(10) 0.142(5) Uani 0.5 1 d . . P D 1
F12A F 0.9251(15) 0.4678(14) 0.6052(11) 0.125(5) Uani 0.5 1 d . . P D 1
F1B F 0.8814(16) 1.0171(14) 0.8758(9) 0.153(7) Uani 0.5 1 d . . P A 2
F2B F 0.8871(17) 0.855(2) 0.9111(11) 0.172(7) Uani 0.5 1 d . . P A 2
F3B F 0.8120(14) 0.9663(14) 0.9949(8) 0.121(4) Uani 0.5 1 d . . P A 2
F7B F 0.559(3) 0.345(2) 0.9112(16) 0.177(8) Uani 0.5 1 d . U P B 2
F6B F 0.295(2) 0.8721(19) 0.8770(12) 0.133(5) Uani 0.5 1 d . . P C 2
F5B F 0.326(5) 0.823(7) 0.996(4) 0.107(5) Uani 0.5 1 d . . P C 2
F4B F 0.174(6) 0.670(7) 0.891(4) 0.117(7) Uani 0.5 1 d . . P C 2
F8B F 0.781(2) 0.475(3) 0.9395(13) 0.176(8) Uani 0.5 1 d . U P B 2
F9B F 0.637(3) 0.552(4) 0.9736(15) 0.168(7) Uani 0.5 1 d . U P B 2
F10B F 0.9080(15) 0.5881(17) 0.5539(7) 0.171(7) Uani 0.5 1 d . . P D 2
F11B F 0.9612(19) 0.4937(15) 0.6479(16) 0.179(7) Uani 0.5 1 d . . P D 2
F12B F 1.0110(14) 0.6891(10) 0.6888(12) 0.140(6) Uani 0.5 1 d . . P D 2
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'
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'
Cu Cu -1.9646 0.5888 '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
O3 Cu O1R 92.40(9) . . ?
O3 Cu O1 90.10(10) . . ?
O1R Cu O1 174.76(8) . . ?
O3 Cu N14R 170.42(8) . 2_666 ?
O1R Cu N14R 85.75(7) . 2_666 ?
O1 Cu N14R 92.53(9) . 2_666 ?
O3 Cu O2 98.85(9) . . ?
O1R Cu O2 89.23(7) . . ?
O1 Cu O2 85.83(8) . . ?
N14R Cu O2 90.53(8) 2_666 . ?
O3 Cu O4 81.75(8) . . ?
O1R Cu O4 99.98(7) . . ?
O1 Cu O4 84.93(8) . . ?
N14R Cu O4 89.31(7) 2_666 . ?
O2 Cu O4 170.75(8) . . ?
C2 O1 Cu 126.8(2) . . ?
F2B C1 F1B 110.0(12) . . ?
F2B C1 F3B 107.7(10) . . ?
F1B C1 F3B 102.6(10) . . ?
F1A C1 F2A 112.4(11) . . ?
F1A C1 F3A 102.9(10) . . ?
F2A C1 F3A 103.1(11) . . ?
F2B C1 C2 111.5(9) . . ?
F1B C1 C2 112.9(8) . . ?
F1A C1 C2 116.6(7) . . ?
F3B C1 C2 111.7(7) . . ?
F2A C1 C2 110.0(8) . . ?
F3A C1 C2 110.8(8) . . ?
O1 C2 C3 129.0(3) . . ?
O1 C2 C1 113.8(3) . . ?
C3 C2 C1 117.2(3) . . ?
C4 O2 Cu 122.50(19) . . ?
C2 C3 C4 123.8(3) . . ?
C7 O3 Cu 125.6(2) . . ?
O2 C4 C3 127.7(3) . . ?
O2 C4 C5 114.2(3) . . ?
C3 C4 C5 118.0(3) . . ?
C9 O4 Cu 117.82(18) . . ?
F4B C5 F6B 108(2) . . ?
F4B C5 F5B 103(3) . . ?
F6B C5 F5B 99(4) . . ?
F6A C5 F5A 116(4) . . ?
F6A C5 F4A 109(2) . . ?
F5A C5 F4A 107(4) . . ?
F6A C5 C4 107.4(9) . . ?
F4B C5 C4 115(3) . . ?
F6B C5 C4 110.4(9) . . ?
F5B C5 C4 119(3) . . ?
F5A C5 C4 109(3) . . ?
F4A C5 C4 109(3) . . ?
F7B C6 F8B 112.9(17) . . ?
F7A C6 F9A 106.1(17) . . ?
F7A C6 F8A 113.2(18) . . ?
F9A C6 F8A 102.1(16) . . ?
F7B C6 F9B 107(2) . . ?
F8B C6 F9B 101.8(14) . . ?
F7A C6 C7 112.1(16) . . ?
F7B C6 C7 113.0(11) . . ?
F8B C6 C7 111.9(8) . . ?
F9A C6 C7 110.4(11) . . ?
F8A C6 C7 112.3(8) . . ?
F9B C6 C7 109.0(13) . . ?
O3 C7 C8 129.7(3) . . ?
O3 C7 C6 111.9(3) . . ?
C8 C7 C6 118.4(3) . . ?
C7 C8 C9 122.6(3) . . ?
O4 C9 C8 127.2(3) . . ?
O4 C9 C10 115.5(3) . . ?
C8 C9 C10 117.2(3) . . ?
F11A C10 F10A 104.3(10) . . ?
F10B C10 F11B 112.3(11) . . ?
F11A C10 F12A 105.6(10) . . ?
F10A C10 F12A 107.3(10) . . ?
F10B C10 F12B 107.7(10) . . ?
F11B C10 F12B 101.6(10) . . ?
F10B C10 C9 114.2(7) . . ?
F11A C10 C9 112.4(6) . . ?
F10A C10 C9 115.5(7) . . ?
F11B C10 C9 111.5(9) . . ?
F12A C10 C9 111.1(7) . . ?
F12B C10 C9 108.6(8) . . ?
N2R O1R Cu 126.51(14) . . ?
O1R N2R C11R 123.5(2) . . ?
O1R N2R C3R 122.60(19) . . ?
C11R N2R C3R 112.6(2) . . ?
N2R C3R C5R 104.7(2) . . ?
N2R C3R C4R 109.8(2) . . ?
C5R C3R C4R 110.6(3) . . ?
N2R C3R C6R 101.54(19) . . ?
C5R C3R C6R 113.6(3) . . ?
C4R C3R C6R 115.6(3) . . ?
N9R C6R C8R 109.0(3) . . ?
N9R C6R C7R 105.0(2) . . ?
C8R C6R C7R 111.2(3) . . ?
N9R C6R C3R 101.0(2) . . ?
C8R C6R C3R 115.1(3) . . ?
C7R C6R C3R 114.4(3) . . ?
O10R N9R C11R 125.3(2) . . ?
O10R N9R C6R 122.7(2) . . ?
C11R N9R C6R 111.9(2) . . ?
N2R C11R N9R 109.5(2) . . ?
N2R C11R C12R 125.1(2) . . ?
N9R C11R C12R 125.4(2) . . ?
C13R C12R C17R 119.3(2) . . ?
C13R C12R C11R 120.2(2) . . ?
C17R C12R C11R 120.5(2) . . ?
N14R C13R C12R 123.3(2) . . ?
C13R N14R C15R 117.1(2) . . ?
C13R N14R Cu 119.82(16) . 2_666 ?
C15R N14R Cu 123.11(17) . 2_666 ?
N14R C15R C16R 123.7(2) . . ?
C15R C16R C17R 119.3(2) . . ?
O18R C17R C16R 126.8(2) . . ?
O18R C17R C12R 115.8(2) . . ?
C16R C17R C12R 117.4(2) . . ?
C17R O18R C19R 119.3(2) . . ?
O18R C19R C20R 106.8(3) . . ?
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
Cu O3 1.968(2) . ?
Cu O1R 1.9822(17) . ?
Cu O1 1.983(2) . ?
Cu N14R 2.029(2) 2_666 ?
Cu O2 2.2467(19) . ?
Cu O4 2.361(2) . ?
O1 C2 1.267(3) . ?
C1 F2B 1.218(18) . ?
C1 F1B 1.282(12) . ?
C1 F1A 1.288(12) . ?
C1 F3B 1.298(11) . ?
C1 F2A 1.305(14) . ?
C1 F3A 1.400(18) . ?
C1 C2 1.520(5) . ?
C2 C3 1.369(4) . ?
O2 C4 1.235(3) . ?
C3 C4 1.390(4) . ?
O3 C7 1.269(4) . ?
C4 C5 1.530(4) . ?
O4 C9 1.230(3) . ?
C5 F6A 1.308(18) . ?
C5 F4B 1.32(6) . ?
C5 F6B 1.318(17) . ?
C5 F5B 1.32(6) . ?
C5 F5A 1.32(6) . ?
C5 F4A 1.33(7) . ?
C6 F7A 1.18(3) . ?
C6 F7B 1.21(2) . ?
C6 F8B 1.331(19) . ?
C6 F9A 1.35(2) . ?
C6 F8A 1.37(3) . ?
C6 F9B 1.40(3) . ?
C6 C7 1.529(5) . ?
C7 C8 1.367(5) . ?
C8 C9 1.395(4) . ?
C9 C10 1.537(5) . ?
C10 F10B 1.267(10) . ?
C10 F11A 1.277(10) . ?
C10 F10A 1.291(12) . ?
C10 F11B 1.289(16) . ?
C10 F12A 1.296(13) . ?
C10 F12B 1.293(12) . ?
O1R N2R 1.298(3) . ?
N2R C11R 1.334(3) . ?
N2R C3R 1.495(3) . ?
C3R C5R 1.524(5) . ?
C3R C4R 1.529(4) . ?
C3R C6R 1.551(4) . ?
C6R N9R 1.507(3) . ?
C6R C8R 1.525(4) . ?
C6R C7R 1.525(5) . ?
N9R O10R 1.270(3) . ?
N9R C11R 1.339(3) . ?
C11R C12R 1.457(3) . ?
C12R C13R 1.374(3) . ?
C12R C17R 1.404(3) . ?
C13R N14R 1.336(3) . ?
N14R C15R 1.344(3) . ?
C15R C16R 1.372(4) . ?
C16R C17R 1.384(4) . ?
C17R O18R 1.331(3) . ?
O18R C19R 1.440(3) . ?
C19R C20R 1.492(5) . ?
