#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/50/4515090.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_4515090
loop_
_publ_author_name
'Sherstobitova, Tatiana'
'Maryunina, Kseniya'
'Tolstikov, Svyatoslav'
'Letyagin, Gleb'
'Romanenko, Galina'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
_publ_section_title
;
 Ligand Structure Effects on Molecular Assembly and Magnetic Properties of
 Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide
 Derivatives
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17160
_journal_paper_doi               10.1021/acsomega.9b01575
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C23 H20 Cu F12 N3 O6'
_chemical_formula_weight         725.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.6340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7802(6)
_cell_length_b                   12.5818(5)
_cell_length_c                   15.4138(7)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      3.14
_cell_volume                     2899.9(2)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0446
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         3.092
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6706
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0338
_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)+(0.0429P)²+1.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5524
_reflns_number_total             7228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916621.cif
_cod_data_source_block           jjj
_cod_database_code               4515090
_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   0.792
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu Cu 0.31962(2) 0.45754(2) 0.39091(2) 0.02678(7) Uani 1 1 d . . . . .
O1 O 0.29814(9) 0.30527(10) 0.35069(10) 0.0398(3) Uani 1 1 d . . . . .
C1 C 0.22033(19) 0.14455(19) 0.3126(2) 0.0625(7) Uani 1 1 d . . . . .
F1 F 0.2460(8) 0.0964(7) 0.2517(5) 0.131(5) Uani 0.5 1 d . . P A 1
F2 F 0.2833(5) 0.1109(5) 0.3886(5) 0.093(2) Uani 0.5 1 d . . P A 1
F3 F 0.1476(6) 0.1085(7) 0.3157(12) 0.159(6) Uani 0.5 1 d . . P A 1
F1A F 0.2739(6) 0.0975(7) 0.2802(10) 0.150(6) Uani 0.5 1 d . . P A 2
F2A F 0.2261(10) 0.1152(6) 0.3919(5) 0.145(4) Uani 0.5 1 d . . P A 2
F3A F 0.1429(6) 0.1056(7) 0.2613(6) 0.112(3) Uani 0.5 1 d . . P A 2
C2 C 0.22453(14) 0.26623(15) 0.30355(14) 0.0407(4) Uani 1 1 d . . . . .
C3 C 0.15035(14) 0.31581(18) 0.24668(16) 0.0515(5) Uani 1 1 d . . . . .
H3A H 0.099117 0.275752 0.219868 0.062 Uiso 1 1 calc R U . . .
C4 C 0.14879(13) 0.42485(18) 0.22736(14) 0.0438(5) Uani 1 1 d . . . . .
C5 C 0.05982(18) 0.4684(2) 0.1628(2) 0.0750(9) Uani 1 1 d . . . . .
F4 F -0.0090(5) 0.4194(7) 0.1657(8) 0.105(3) Uani 0.5 1 d . . P B 1
F5 F 0.0483(7) 0.5673(9) 0.1736(9) 0.171(6) Uani 0.5 1 d . . P B 1
F6 F 0.0596(8) 0.4518(10) 0.0773(5) 0.148(5) Uani 0.5 1 d . . P B 1
F4A F -0.0056(6) 0.4457(10) 0.1955(11) 0.178(6) Uani 0.5 1 d . . P B 2
F5A F 0.0604(6) 0.5674(8) 0.1486(7) 0.085(2) Uani 0.5 1 d . . P B 2
F6A F 0.0388(9) 0.4244(8) 0.0816(7) 0.172(7) Uani 0.5 1 d . . P B 2
O2 O 0.21000(9) 0.49004(11) 0.25392(9) 0.0426(3) Uani 1 1 d . . . . .
O3 O 0.39468(9) 0.37138(11) 0.53020(9) 0.0409(3) Uani 1 1 d . . . . .
C6 C 0.40148(19) 0.2120(2) 0.6104(2) 0.0637(7) Uani 1 1 d . . . . .
F7 F 0.3501(6) 0.1360(7) 0.6226(9) 0.131(5) Uani 0.5 1 d . . P C 1
F8 F 0.4425(9) 0.1623(7) 0.5562(6) 0.127(2) Uani 0.5 1 d . . P C 1
F9 F 0.4614(8) 0.2333(4) 0.6787(7) 0.135(4) Uani 0.5 1 d . . P C 1
F7A F 0.3724(9) 0.1246(5) 0.5824(10) 0.146(5) Uani 0.5 1 d . . P C 2
F8A F 0.4852(4) 0.2173(10) 0.6269(11) 0.144(5) Uani 0.5 1 d . . P C 2
F9A F 0.3945(8) 0.2163(7) 0.6972(4) 0.120(3) Uani 0.5 1 d . . P C 2
C7 C 0.34965(14) 0.30671(16) 0.55622(13) 0.0399(4) Uani 1 1 d . . . . .
C8 C 0.25750(15) 0.30965(18) 0.54261(16) 0.0500(5) Uani 1 1 d . . . . .
H8A H 0.232475 0.257734 0.569860 0.060 Uiso 1 1 calc R U . . .
C9 C 0.20300(14) 0.38665(17) 0.49038(16) 0.0446(5) Uani 1 1 d . . . . .
C10 C 0.1042(2) 0.3843(3) 0.4834(3) 0.0797(10) Uani 1 1 d . . . . .
F10 F 0.0526(7) 0.4074(13) 0.4095(7) 0.139(6) Uani 0.5 1 d . . P D 1
F11 F 0.0840(4) 0.3047(6) 0.5236(8) 0.108(3) Uani 0.5 1 d . . P D 1
F12 F 0.0994(5) 0.4662(5) 0.5467(8) 0.136(3) Uani 0.5 1 d . . P D 1
F10A F 0.0649(4) 0.2908(7) 0.4375(11) 0.166(3) Uani 0.5 1 d . . P D 2
F11A F 0.0843(4) 0.3857(16) 0.5531(5) 0.176(5) Uani 0.5 1 d . . P D 2
F12A F 0.0571(8) 0.4551(9) 0.4303(11) 0.132(5) Uani 0.5 1 d . . P D 2
O4 O 0.22242(9) 0.46098(10) 0.44475(10) 0.0424(3) Uani 1 1 d . . . . .
O1S O 0.64843(8) 0.39282(9) 0.57544(8) 0.0307(3) Uani 1 1 d . . . . .
N1S N 0.68227(9) 0.33694(11) 0.52352(10) 0.0297(3) Uani 1 1 d . . . . .
C1S C 0.74813(13) 0.24950(15) 0.56204(13) 0.0394(4) Uani 1 1 d . . . . .
C2S C 0.69481(19) 0.16383(18) 0.59198(18) 0.0625(7) Uani 1 1 d . . . . .
H2S1 H 0.733241 0.104831 0.617577 0.094 Uiso 1 1 calc R U . . .
H2S2 H 0.671185 0.192533 0.637216 0.094 Uiso 1 1 calc R U . . .
H2S3 H 0.646470 0.140257 0.539977 0.094 Uiso 1 1 calc R U . . .
C3S C 0.82353(16) 0.2898(2) 0.64406(16) 0.0643(7) Uani 1 1 d . . . . .
H3S1 H 0.865285 0.233263 0.668196 0.096 Uiso 1 1 calc R U . . .
H3S2 H 0.853543 0.347517 0.625412 0.096 Uiso 1 1 calc R U . . .
H3S3 H 0.799392 0.314014 0.690382 0.096 Uiso 1 1 calc R U . . .
C4S C 0.77559(13) 0.22014(16) 0.47605(14) 0.0416(5) Uani 1 1 d . . . . .
C5S C 0.77867(18) 0.10097(19) 0.45818(18) 0.0627(7) Uani 1 1 d . . . . .
H5S1 H 0.826766 0.069180 0.505990 0.094 Uiso 1 1 calc R U . . .
H5S2 H 0.723086 0.068974 0.456993 0.094 Uiso 1 1 calc R U . . .
H5S3 H 0.788109 0.089881 0.400328 0.094 Uiso 1 1 calc R U . . .
C6S C 0.85960(16) 0.2747(2) 0.4717(2) 0.0694(7) Uani 1 1 d . . . . .
H6S1 H 0.910470 0.246809 0.518717 0.104 Uiso 1 1 calc R U . . .
H6S2 H 0.866521 0.262217 0.412863 0.104 Uiso 1 1 calc R U . . .
H6S3 H 0.855086 0.349741 0.480655 0.104 Uiso 1 1 calc R U . . .
N2S N 0.69967(10) 0.26862(13) 0.40027(11) 0.0360(3) Uani 1 1 d . . . . .
O2S O 0.68631(11) 0.24746(13) 0.31647(10) 0.0530(4) Uani 1 1 d . . . . .
C7S C 0.65220(11) 0.33829(14) 0.43199(12) 0.0287(3) Uani 1 1 d . . . . .
C8S C 0.57703(11) 0.40141(13) 0.37571(11) 0.0278(3) Uani 1 1 d . . . . .
C9S C 0.49951(11) 0.40377(13) 0.39909(11) 0.0278(3) Uani 1 1 d . . . . .
H9S H 0.496832 0.364600 0.449319 0.033 Uiso 1 1 calc R U . . .
N3S N 0.42838(9) 0.46057(11) 0.35174(9) 0.0267(3) Uani 1 1 d . . . . .
C10S C 0.43310(12) 0.51842(14) 0.28057(12) 0.0315(4) Uani 1 1 d . . . . .
H10S H 0.384267 0.560307 0.249536 0.038 Uiso 1 1 calc R U . . .
C11S C 0.50738(13) 0.51892(15) 0.25081(13) 0.0349(4) Uani 1 1 d . . . . .
C12S C 0.50669(16) 0.5826(2) 0.16742(16) 0.0551(6) Uani 1 1 d . . . . .
H12A H 0.450537 0.619003 0.143569 0.083 Uiso 1 1 calc R U . . .
H12B H 0.554425 0.633640 0.184215 0.083 Uiso 1 1 calc R U . . .
H12C H 0.514677 0.535713 0.121536 0.083 Uiso 1 1 calc R U . . .
C13S C 0.58030(12) 0.45825(15) 0.29945(12) 0.0337(4) Uani 1 1 d . . . . .
H13S H 0.631059 0.455528 0.281261 0.040 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'
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
O4 Cu O1S 92.08(5) . 3_666
O4 Cu N3S 172.68(6) . .
O1S Cu N3S 83.63(5) 3_666 .
O4 Cu O1 94.23(6) . .
O1S Cu O1 173.68(5) 3_666 .
N3S Cu O1 90.09(6) . .
O4 Cu O2 85.65(6) . .
O1S Cu O2 97.22(5) 3_666 .
N3S Cu O2 100.75(5) . .
O1 Cu O2 83.28(5) . .
O4 Cu O3 81.86(5) . .
O1S Cu O3 100.79(5) 3_666 .
N3S Cu O3 93.09(5) . .
O1 Cu O3 80.14(5) . .
O2 Cu O3 158.37(5) . .
C2 O1 Cu 125.80(13) . .
F2A C1 F1A 113.6(7) . .
F3 C1 F1 111.4(8) . .
F2A C1 F3A 103.9(6) . .
F1A C1 F3A 101.4(6) . .
F3 C1 F2 106.6(7) . .
F1 C1 F2 99.9(6) . .
F2A C1 C2 113.0(4) . .
F3 C1 C2 115.5(5) . .
F1A C1 C2 112.1(5) . .
F1 C1 C2 111.6(5) . .
F3A C1 C2 111.9(5) . .
F2 C1 C2 110.6(3) . .
O1 C2 C3 129.48(19) . .
O1 C2 C1 113.24(19) . .
C3 C2 C1 117.29(19) . .
C2 C3 C4 122.38(19) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
O2 C4 C3 128.4(2) . .
O2 C4 C5 115.7(2) . .
C3 C4 C5 115.87(19) . .
F4 C5 F5 108.2(8) . .
F5A C5 F6A 105.3(7) . .
F5A C5 F4A 109.3(8) . .
F6A C5 F4A 106.4(8) . .
F4 C5 F6 103.1(7) . .
F5 C5 F6 109.0(8) . .
F5A C5 C4 114.0(5) . .
F4 C5 C4 114.9(5) . .
F5 C5 C4 113.7(5) . .
F6A C5 C4 111.5(6) . .
F4A C5 C4 109.9(5) . .
F6 C5 C4 107.2(6) . .
C4 O2 Cu 117.80(13) . .
C7 O3 Cu 115.27(12) . .
F7A C6 F8A 111.8(7) . .
F9 C6 F7 112.9(7) . .
F9 C6 F8 104.2(6) . .
F7 C6 F8 101.1(6) . .
F7A C6 F9A 104.0(7) . .
F8A C6 F9A 101.8(6) . .
F9 C6 C7 116.0(3) . .
F7A C6 C7 115.7(4) . .
F8A C6 C7 114.2(4) . .
F7 C6 C7 113.6(5) . .
F8 C6 C7 107.3(3) . .
F9A C6 C7 107.7(3) . .
O3 C7 C8 127.89(19) . .
O3 C7 C6 115.41(19) . .
C8 C7 C6 116.70(19) . .
C9 C8 C7 122.14(19) . .
C9 C8 H8A 118.9 . .
C7 C8 H8A 118.9 . .
O4 C9 C8 129.06(19) . .
O4 C9 C10 113.5(2) . .
C8 C9 C10 117.5(2) . .
F11A C10 F12A 107.2(9) . .
F10 C10 F11 116.9(8) . .
F11A C10 F10A 105.1(7) . .
F12A C10 F10A 100.8(7) . .
F10 C10 F12 107.6(8) . .
F11 C10 F12 99.2(5) . .
F11A C10 C9 119.0(5) . .
F10 C10 C9 115.3(6) . .
F12A C10 C9 113.7(6) . .
F11 C10 C9 113.0(3) . .
F10A C10 C9 109.0(3) . .
F12 C10 C9 102.3(4) . .
C9 O4 Cu 125.40(12) . .
N1S O1S Cu 123.79(10) . 3_666
O1S N1S C7S 124.40(14) . .
O1S N1S C1S 121.44(14) . .
C7S N1S C1S 113.24(14) . .
N1S C1S C3S 110.12(16) . .
N1S C1S C2S 104.98(17) . .
C3S C1S C2S 110.2(2) . .
N1S C1S C4S 100.50(14) . .
C3S C1S C4S 115.36(19) . .
C2S C1S C4S 114.70(17) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N2S C4S C6S 105.79(18) . .
N2S C4S C5S 108.68(17) . .
C6S C4S C5S 111.0(2) . .
N2S C4S C1S 101.19(14) . .
C6S C4S C1S 114.47(19) . .
C5S C4S C1S 114.69(19) . .
C4S C5S H5S1 109.5 . .
C4S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C4S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C4S C6S H6S1 109.5 . .
C4S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C4S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
O2S N2S C7S 125.25(16) . .
O2S N2S C4S 122.40(15) . .
C7S N2S C4S 112.29(15) . .
N1S C7S N2S 108.95(15) . .
N1S C7S C8S 125.50(15) . .
N2S C7S C8S 125.49(15) . .
C9S C8S C13S 118.97(15) . .
C9S C8S C7S 118.40(15) . .
C13S C8S C7S 122.63(15) . .
N3S C9S C8S 121.94(16) . .
N3S C9S H9S 119.0 . .
C8S C9S H9S 119.0 . .
C9S N3S C10S 118.84(15) . .
C9S N3S Cu 118.64(11) . .
C10S N3S Cu 122.51(11) . .
N3S C10S C11S 123.18(16) . .
N3S C10S H10S 118.4 . .
C11S C10S H10S 118.4 . .
C13S C11S C10S 117.50(16) . .
C13S C11S C12S 122.11(18) . .
C10S C11S C12S 120.38(17) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
C11S C13S C8S 119.49(16) . .
C11S C13S H13S 120.3 . .
C8S C13S H13S 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O4 1.9638(13) .
Cu O1S 1.9751(12) 3_666
Cu N3S 1.9934(14) .
Cu O1 2.0088(13) .
Cu O2 2.2987(13) .
Cu O3 2.3585(13) .
O1 C2 1.257(2) .
C1 F2A 1.252(8) .
C1 F3 1.248(8) .
C1 F1A 1.260(7) .
C1 F1 1.288(8) .
C1 F3A 1.320(8) .
C1 F2 1.339(7) .
C1 C2 1.541(3) .
C2 C3 1.368(3) .
C3 C4 1.402(3) .
C3 H3A 0.9300 .
C4 O2 1.233(2) .
C4 C5 1.539(3) .
C5 F5A 1.264(10) .
C5 F4 1.262(8) .
C5 F5 1.276(13) .
C5 F6A 1.312(10) .
C5 F4A 1.316(12) .
C5 F6 1.334(10) .
O3 C7 1.229(2) .
C6 F9 1.200(5) .
C6 F7A 1.216(7) .
C6 F8A 1.266(6) .
C6 F7 1.306(7) .
C6 F8 1.362(6) .
C6 F9A 1.377(5) .
C6 C7 1.533(3) .
C7 C8 1.402(3) .
C8 C9 1.373(3) .
C8 H8A 0.9300 .
C9 O4 1.265(2) .
C9 C10 1.529(3) .
C10 F11A 1.211(7) .
C10 F10 1.206(9) .
C10 F12A 1.276(11) .
C10 F11 1.269(5) .
C10 F10A 1.410(7) .
C10 F12 1.437(9) .
O1S N1S 1.3012(18) .
N1S C7S 1.337(2) .
N1S C1S 1.499(2) .
C1S C3S 1.520(3) .
C1S C2S 1.527(3) .
C1S C4S 1.565(3) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
C4S N2S 1.509(2) .
C4S C6S 1.513(3) .
C4S C5S 1.528(3) .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C6S H6S1 0.9600 .
C6S H6S2 0.9600 .
C6S H6S3 0.9600 .
N2S O2S 1.269(2) .
N2S C7S 1.343(2) .
C7S C8S 1.460(2) .
C8S C9S 1.382(2) .
C8S C13S 1.391(2) .
C9S N3S 1.334(2) .
C9S H9S 0.9300 .
N3S C10S 1.338(2) .
C10S C11S 1.388(3) .
C10S H10S 0.9300 .
C11S C13S 1.385(3) .
C11S C12S 1.512(3) .
C12S H12A 0.9600 .
C12S H12B 0.9600 .
C12S H12C 0.9600 .
C13S H13S 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345570
