#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063769.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_7063769
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            'C46 H34 Cu2 F30 N6 O12'
_chemical_formula_weight         1559.87
_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_block_doi                 10.5517/ccdc.csd.cc2bjcx5
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.324(3)
_cell_angle_beta                 103.008(4)
_cell_angle_gamma                116.335(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1290(6)
_cell_length_b                   11.3259(7)
_cell_length_c                   15.4203(9)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.26
_cell_volume                     1491.47(17)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_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  0.0627
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27579
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.476
_diffrn_reflns_theta_min         2.078
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.5983
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red_brown
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0460
_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)+(0.0471P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           1231s
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_original_cell_volume        1491.47(16)
_cod_database_code               7063769
_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, -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 0.46207(4) 0.52642(4) 0.26178(2) 0.05033(16) Uani 1 1 d . . . . .
O1 O 0.5974(2) 0.4925(2) 0.20417(14) 0.0539(6) Uani 1 1 d . . . . .
C1 C 0.7491(4) 0.4887(4) 0.1121(3) 0.0672(10) Uani 1 1 d . . . . .
F1 F 0.8943(2) 0.5619(3) 0.16121(17) 0.1194(9) Uani 1 1 d . . . . .
F2 F 0.7396(3) 0.4830(3) 0.02473(15) 0.1164(9) Uani 1 1 d . . . . .
F3 F 0.7076(3) 0.3641(3) 0.11834(17) 0.1124(8) Uani 1 1 d . . . . .
C2 C 0.6508(3) 0.5447(3) 0.1438(2) 0.0511(8) Uani 1 1 d . . . . .
C3 C 0.6417(4) 0.6470(4) 0.1092(2) 0.0609(9) Uani 1 1 d . . . . .
H3A H 0.683856 0.669788 0.062095 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5723(4) 0.7196(3) 0.1406(2) 0.0545(9) Uani 1 1 d . . . . .
C5 C 0.5870(5) 0.8415(4) 0.1022(3) 0.0745(11) Uani 1 1 d . . . . .
F4 F 0.4551(3) 0.8473(2) 0.08418(17) 0.1159(8) Uani 1 1 d . . . . .
F5 F 0.6185(3) 0.8408(2) 0.02513(16) 0.1168(9) Uani 1 1 d . . . . .
F6 F 0.6873(3) 0.9559(2) 0.16256(17) 0.1465(12) Uani 1 1 d . . . . .
O2 O 0.5037(3) 0.6998(2) 0.19789(14) 0.0626(6) Uani 1 1 d . . . . .
O3 O 0.3232(2) 0.55103(19) 0.32035(13) 0.0521(5) Uani 1 1 d . . . . .
C6 C 0.1060(5) 0.5111(4) 0.3647(3) 0.0598(9) Uani 1 1 d . . . . .
F7 F -0.0448(17) 0.4470(15) 0.3322(11) 0.117(6) Uani 0.5 1 d . . P A 1
F8 F 0.151(2) 0.6401(16) 0.3826(15) 0.127(7) Uani 0.5 1 d . . P A 1
F9 F 0.149(2) 0.4783(16) 0.4379(10) 0.121(6) Uani 0.5 1 d . . P A 1
F7A F 0.102(2) 0.6222(16) 0.3685(12) 0.108(5) Uani 0.5 1 d . . P A 2
F8A F 0.1838(14) 0.5288(16) 0.4501(10) 0.111(6) Uani 0.5 1 d . . P A 2
F9A F -0.0329(17) 0.4161(12) 0.3589(11) 0.107(6) Uani 0.5 1 d . . P A 2
C7 C 0.1771(4) 0.4778(3) 0.2946(2) 0.0475(8) Uani 1 1 d . . . . .
C8 C 0.0838(4) 0.3775(3) 0.2152(2) 0.0561(8) Uani 1 1 d . . . . .
H8A H -0.023043 0.331144 0.204081 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1457(4) 0.3432(3) 0.1502(2) 0.0535(8) Uani 1 1 d . . . . .
C10 C 0.0284(6) 0.2284(6) 0.0632(3) 0.0879(14) Uani 1 1 d . . . . .
F10 F 0.079(3) 0.224(2) -0.0034(13) 0.153(10) Uani 0.5 1 d . . P B 1
F11 F -0.1069(14) 0.2107(17) 0.0412(12) 0.158(9) Uani 0.5 1 d . . P B 1
F12 F 0.0034(17) 0.1030(12) 0.0862(11) 0.141(5) Uani 0.5 1 d . . P B 1
F10A F 0.089(3) 0.189(2) 0.0130(14) 0.134(9) Uani 0.5 1 d . . P B 2
F11A F -0.0357(17) 0.2961(11) 0.0099(7) 0.154(5) Uani 0.5 1 d . . P B 2
F12A F -0.0808(19) 0.1399(14) 0.0728(9) 0.170(10) Uani 0.5 1 d . . P B 2
O4 O 0.2836(2) 0.3913(2) 0.15376(13) 0.0573(6) Uani 1 1 d . . . . .
O1R O 0.5920(3) 0.6674(2) 0.66155(15) 0.0810(8) Uani 1 1 d . . . . .
N2R N 0.6233(3) 0.7887(2) 0.65907(15) 0.0465(6) Uani 1 1 d . . . . .
C3R C 0.5698(4) 0.8686(3) 0.7133(2) 0.0555(8) Uani 1 1 d . . . . .
C4R C 0.3945(4) 0.7921(4) 0.6740(4) 0.138(2) Uani 1 1 d . . . . .
H4RA H 0.352641 0.838333 0.705895 0.207 Uiso 1 1 calc R U . . .
H4RB H 0.363963 0.788414 0.609606 0.207 Uiso 1 1 calc R U . . .
H4RC H 0.355660 0.701088 0.681384 0.207 Uiso 1 1 calc R U . . .
C5R C 0.6231(6) 0.8716(4) 0.8137(2) 0.1283(19) Uani 1 1 d . . . . .
H5RA H 0.589630 0.922429 0.849051 0.193 Uiso 1 1 calc R U . . .
H5RB H 0.579279 0.779983 0.820212 0.193 Uiso 1 1 calc R U . . .
H5RC H 0.734408 0.914175 0.835495 0.193 Uiso 1 1 calc R U . . .
C6R C 0.6470(3) 1.0086(3) 0.69089(19) 0.0472(8) Uani 1 1 d . . . . .
C7R C 0.7899(5) 1.1187(4) 0.7669(2) 0.1196(17) Uani 1 1 d . . . . .
H7RA H 0.760240 1.143581 0.818237 0.179 Uiso 1 1 calc R U . . .
H7RB H 0.860677 1.085144 0.786186 0.179 Uiso 1 1 calc R U . . .
H7RC H 0.839398 1.197188 0.744530 0.179 Uiso 1 1 calc R U . . .
C8R C 0.5400(5) 1.0629(4) 0.6557(3) 0.0979(13) Uani 1 1 d . . . . .
H8RA H 0.501829 1.084306 0.703632 0.147 Uiso 1 1 calc R U . . .
H8RB H 0.595645 1.143871 0.637091 0.147 Uiso 1 1 calc R U . . .
H8RC H 0.454298 0.995238 0.603830 0.147 Uiso 1 1 calc R U . . .
N9R N 0.7043(3) 0.9764(3) 0.61407(17) 0.0513(7) Uani 1 1 d . . . . .
O10R O 0.7613(3) 1.0608(2) 0.56788(17) 0.0866(8) Uani 1 1 d . . . . .
C11R C 0.6930(3) 0.8538(3) 0.60339(19) 0.0402(7) Uani 1 1 d . . . . .
C12R C 0.7384(3) 0.7929(3) 0.53332(18) 0.0401(7) Uani 1 1 d . . . . .
C13R C 0.6212(3) 0.7062(3) 0.45290(19) 0.0476(8) Uani 1 1 d . . . . .
H13A H 0.520869 0.689733 0.447767 0.057 Uiso 1 1 calc R U . . .
N14R N 0.6432(3) 0.6445(2) 0.38183(15) 0.0441(6) Uani 1 1 d . . . . .
C15R C 0.7882(4) 0.6704(3) 0.3915(2) 0.0521(8) Uani 1 1 d . . . . .
H15A H 0.806650 0.628724 0.343129 0.063 Uiso 1 1 calc R U . . .
C16R C 0.9119(3) 0.7550(3) 0.4689(2) 0.0530(8) Uani 1 1 d . . . . .
H16A H 1.011016 0.769704 0.472200 0.064 Uiso 1 1 calc R U . . .
C17R C 0.8881(3) 0.8181(3) 0.54162(19) 0.0424(7) Uani 1 1 d . . . . .
C18R C 1.0219(4) 0.9081(4) 0.6268(3) 0.0534(8) Uani 1 1 d . . . . .
F19R F 1.1072(18) 1.0266(8) 0.6198(6) 0.114(3) Uani 0.5 1 d . . P C 1
F20R F 1.1146(13) 0.8558(10) 0.6489(10) 0.105(4) Uani 0.5 1 d . . P C 1
F21R F 0.9859(9) 0.9222(19) 0.7022(6) 0.110(5) Uani 0.5 1 d . . P C 1
F19A F 1.1531(8) 0.942(2) 0.6178(6) 0.137(5) Uani 0.5 1 d . . P C 2
F20A F 1.0069(18) 0.8564(10) 0.6935(7) 0.122(6) Uani 0.5 1 d . . P C 2
F21A F 1.0267(11) 1.0263(9) 0.6555(9) 0.093(3) Uani 0.5 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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 O1 177.06(9) . . ?
O3 Cu O4 90.65(8) . . ?
O1 Cu O4 88.37(8) . . ?
O3 Cu N14R 89.05(8) . . ?
O1 Cu N14R 91.54(9) . . ?
O4 Cu N14R 172.09(9) . . ?
O3 Cu O2 94.70(8) . . ?
O1 Cu O2 88.14(8) . . ?
O4 Cu O2 93.69(8) . . ?
N14R Cu O2 94.21(8) . . ?
O3 Cu O1R 82.70(8) . 2_666 ?
O1 Cu O1R 94.47(8) . 2_666 ?
O4 Cu O1R 86.70(8) . 2_666 ?
N14R Cu O1R 85.43(8) . 2_666 ?
O2 Cu O1R 177.37(7) . 2_666 ?
C2 O1 Cu 127.6(2) . . ?
F1 C1 F3 106.3(3) . . ?
F1 C1 F2 108.0(3) . . ?
F3 C1 F2 104.7(3) . . ?
F1 C1 C2 111.3(3) . . ?
F3 C1 C2 113.2(3) . . ?
F2 C1 C2 112.9(3) . . ?
O1 C2 C3 129.8(3) . . ?
O1 C2 C1 112.6(3) . . ?
C3 C2 C1 117.5(3) . . ?
O1 C2 Cu 32.11(13) . . ?
C3 C2 Cu 97.8(2) . . ?
C1 C2 Cu 144.6(3) . . ?
C2 C3 C4 123.6(3) . . ?
O2 C4 C3 127.8(3) . . ?
O2 C4 C5 114.9(3) . . ?
C3 C4 C5 117.3(3) . . ?
O2 C4 Cu 38.15(15) . . ?
C3 C4 Cu 89.7(2) . . ?
C5 C4 Cu 153.1(3) . . ?
F6 C5 F5 109.8(4) . . ?
F6 C5 F4 103.7(3) . . ?
F5 C5 F4 104.7(3) . . ?
F6 C5 C4 111.3(3) . . ?
F5 C5 C4 114.9(3) . . ?
F4 C5 C4 111.7(3) . . ?
C4 O2 Cu 122.0(2) . . ?
C7 O3 Cu 126.23(18) . . ?
F9 C6 F8 110.6(12) . . ?
F9 C6 F7 109.7(11) . . ?
F8 C6 F7 107.1(12) . . ?
F7A C6 F9A 107.1(12) . . ?
F7A C6 F8A 102.2(11) . . ?
F9A C6 F8A 100.9(10) . . ?
F9 C6 C7 109.4(8) . . ?
F7A C6 C7 115.2(8) . . ?
F8 C6 C7 108.7(9) . . ?
F7 C6 C7 111.4(8) . . ?
F9A C6 C7 116.2(7) . . ?
F8A C6 C7 113.4(6) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 C6 112.5(3) . . ?
C8 C7 C6 119.8(3) . . ?
O3 C7 Cu 32.92(12) . . ?
C8 C7 Cu 95.13(19) . . ?
C6 C7 Cu 144.7(2) . . ?
C7 C8 C9 121.1(3) . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 115.2(3) . . ?
C8 C9 C10 116.2(4) . . ?
O4 C9 Cu 34.60(13) . . ?
C8 C9 Cu 94.05(19) . . ?
C10 C9 Cu 149.4(3) . . ?
F12A C10 F10A 114.0(13) . . ?
F10 C10 F11 113.9(15) . . ?
F12A C10 F11A 103.3(12) . . ?
F10A C10 F11A 103.6(12) . . ?
F10 C10 F12 102.7(13) . . ?
F11 C10 F12 100.9(11) . . ?
F12A C10 C9 116.7(7) . . ?
F10 C10 C9 114.5(12) . . ?
F10A C10 C9 114.1(12) . . ?
F11 C10 C9 116.3(7) . . ?
F11A C10 C9 102.7(6) . . ?
F12 C10 C9 106.1(7) . . ?
C9 O4 Cu 124.62(19) . . ?
N2R O1R Cu 154.10(18) . 2_666 ?
O1R N2R C11R 124.6(2) . . ?
O1R N2R C3R 122.8(2) . . ?
C11R N2R C3R 112.3(2) . . ?
N2R C3R C4R 105.3(3) . . ?
N2R C3R C5R 108.7(3) . . ?
C4R C3R C5R 111.2(4) . . ?
N2R C3R C6R 101.7(2) . . ?
C4R C3R C6R 113.9(3) . . ?
C5R C3R C6R 115.0(3) . . ?
N9R C6R C8R 107.9(2) . . ?
N9R C6R C7R 105.7(3) . . ?
C8R C6R C7R 110.0(3) . . ?
N9R C6R C3R 101.9(2) . . ?
C8R C6R C3R 115.7(3) . . ?
C7R C6R C3R 114.6(3) . . ?
O10R N9R C11R 125.2(3) . . ?
O10R N9R C6R 122.8(2) . . ?
C11R N9R C6R 112.0(3) . . ?
N2R C11R N9R 110.8(3) . . ?
N2R C11R C12R 124.2(3) . . ?
N9R C11R C12R 124.8(3) . . ?
C13R C12R C17R 118.5(3) . . ?
C13R C12R C11R 116.4(2) . . ?
C17R C12R C11R 125.2(3) . . ?
N14R C13R C12R 123.9(3) . . ?
N14R C13R Cu 36.55(13) . . ?
C12R C13R Cu 160.3(2) . . ?
C15R N14R C13R 116.5(2) . . ?
C15R N14R Cu 122.74(19) . . ?
C13R N14R Cu 120.68(19) . . ?
N14R C15R C16R 123.6(3) . . ?
N14R C15R Cu 35.31(13) . . ?
C16R C15R Cu 158.8(2) . . ?
C15R C16R C17R 119.5(3) . . ?
C16R C17R C12R 118.0(3) . . ?
C16R C17R C18R 119.7(3) . . ?
C12R C17R C18R 122.3(3) . . ?
F20A C18R F19A 111.1(8) . . ?
F19R C18R F21R 107.6(7) . . ?
F19R C18R F20R 106.0(7) . . ?
F21R C18R F20R 101.3(7) . . ?
F20A C18R F21A 102.9(6) . . ?
F19A C18R F21A 104.3(8) . . ?
F20A C18R C17R 110.8(5) . . ?
F19A C18R C17R 114.6(4) . . ?
F19R C18R C17R 113.9(4) . . ?
F21R C18R C17R 115.5(5) . . ?
F20R C18R C17R 111.4(4) . . ?
F21A C18R C17R 112.4(4) . . ?
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 1.9302(18) . ?
Cu O1 1.935(2) . ?
Cu O4 1.9813(19) . ?
Cu N14R 2.060(2) . ?
Cu O2 2.225(2) . ?
Cu O1R 2.530(2) 2_666 ?
O1 C2 1.261(3) . ?
C1 F1 1.296(4) . ?
C1 F3 1.305(4) . ?
C1 F2 1.320(4) . ?
C1 C2 1.528(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.404(4) . ?
C4 O2 1.225(3) . ?
C4 C5 1.532(5) . ?
C5 F6 1.295(4) . ?
C5 F5 1.298(4) . ?
C5 F4 1.335(4) . ?
O3 C7 1.264(3) . ?
C6 F9 1.277(14) . ?
C6 F7A 1.274(15) . ?
C6 F8 1.291(17) . ?
C6 F7 1.301(15) . ?
C6 F9A 1.312(14) . ?
C6 F8A 1.312(14) . ?
C6 C7 1.522(4) . ?
C7 C8 1.362(4) . ?
C8 C9 1.397(4) . ?
C9 O4 1.238(3) . ?
C9 C10 1.539(5) . ?
C10 F12A 1.174(10) . ?
C10 F10 1.253(18) . ?
C10 F10A 1.247(17) . ?
C10 F11 1.251(12) . ?
C10 F11A 1.431(13) . ?
C10 F12 1.434(14) . ?
O1R N2R 1.274(3) . ?
N2R C11R 1.324(3) . ?
N2R C3R 1.502(3) . ?
C3R C4R 1.512(5) . ?
C3R C5R 1.511(4) . ?
C3R C6R 1.551(4) . ?
C6R N9R 1.503(3) . ?
C6R C8R 1.503(4) . ?
C6R C7R 1.511(4) . ?
N9R O10R 1.274(3) . ?
N9R C11R 1.327(3) . ?
C11R C12R 1.474(4) . ?
C12R C13R 1.380(3) . ?
C12R C17R 1.384(3) . ?
C13R N14R 1.339(3) . ?
N14R C15R 1.332(3) . ?
C15R C16R 1.372(4) . ?
C16R C17R 1.377(4) . ?
C17R C18R 1.494(4) . ?
C18R F20A 1.253(10) . ?
C18R F19A 1.256(7) . ?
C18R F19R 1.268(8) . ?
C18R F21R 1.306(9) . ?
C18R F20R 1.324(8) . ?
C18R F21A 1.330(7) . ?
