#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202903.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_7202903
loop_
_publ_author_name
'Giraud, Marion'
'Léaustic, Anne'
'Guillot, Régis'
'Yu, Pei'
'Lacroix, Pascal G.'
'Nakatani, Keitaro'
'Pansu, Robert'
'Maurel, François'
_publ_section_title
;
 Dithiazolylethene-based molecular switches for nonlinear optical
 properties and fluorescence: synthesis, crystal structure and ligating
 properties
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4414
_journal_paper_doi               10.1039/b704806h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C35 H18 Cu F18 N4 O7 S2'
_chemical_formula_sum            'C35 H18 Cu F18 N4 O7 S2'
_chemical_formula_weight         1076.19
_chemical_name_common
;
Cu (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2-
pyridyl)thiazoyl) perfluorocyclopentene) (hfac)2
;
_chemical_name_systematic
;
Cu [1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl]
perfluorocyclopentene] (hfac)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.804(5)
_cell_angle_beta                 91.091(5)
_cell_angle_gamma                105.202(5)
_cell_formula_units_Z            2
_cell_length_a                   8.946(5)
_cell_length_b                   11.774(5)
_cell_length_c                   19.493(5)
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.13
_cell_volume                     1977.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20257
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+1.9213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                6235
_reflns_number_total             8326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704806h.txt
_cod_data_source_block           Cu(hfac)2.2a
_cod_database_code               7202903
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34638(4) 0.17679(3) 0.640150(17) 0.01512(9) Uani 1 1 d . . .
S2 S 0.09193(7) 0.16122(6) 0.96691(4) 0.01805(15) Uani 1 1 d . . .
S3 S 0.09847(8) -0.18230(6) 0.72596(4) 0.01765(15) Uani 1 1 d . . .
F4 F -0.52472(18) -0.33290(16) 0.81140(10) 0.0345(5) Uani 1 1 d . . .
F5 F -0.46902(18) -0.10477(16) 0.82983(9) 0.0289(4) Uani 1 1 d . . .
F6 F -0.0325(2) 0.27231(15) 0.45452(9) 0.0362(5) Uani 1 1 d . . .
F7 F -0.40275(18) -0.15118(15) 0.93010(8) 0.0268(4) Uani 1 1 d . . .
F8 F -0.3367(2) -0.33951(15) 0.88152(9) 0.0303(4) Uani 1 1 d . . .
F9 F 0.7302(2) 0.25159(15) 0.81097(9) 0.0294(4) Uani 1 1 d . . .
F10 F -0.3359(2) -0.25678(17) 0.71427(9) 0.0336(4) Uani 1 1 d . . .
F11 F -0.1916(2) -0.34419(14) 0.77037(10) 0.0313(4) Uani 1 1 d . . .
F12 F 0.84690(19) 0.47013(17) 0.53656(10) 0.0348(5) Uani 1 1 d . . .
F13 F 0.6314(2) 0.44922(16) 0.48171(9) 0.0344(4) Uani 1 1 d . . .
F14 F 0.0735(3) 0.1334(2) 0.43308(10) 0.0580(7) Uani 1 1 d . . .
F15 F 0.6957(2) 0.57610(15) 0.56674(10) 0.0342(4) Uani 1 1 d . . .
F16 F 0.8436(2) 0.42551(18) 0.78224(11) 0.0512(6) Uani 1 1 d . . .
F17 F 0.3468(2) 0.55674(16) 0.67508(11) 0.0447(5) Uani 1 1 d . . .
F18 F 0.1144(2) 0.54163(15) 0.64044(10) 0.0361(5) Uani 1 1 d . . .
O3 O 0.5150(2) 0.29092(17) 0.56799(10) 0.0217(4) Uani 1 1 d . . .
O1 O 0.1256(2) -0.02981(17) 0.89114(10) 0.0204(4) Uani 1 1 d . . .
F21 F 0.1611(3) 0.47911(19) 0.73801(11) 0.0604(7) Uani 1 1 d . . .
F1 F -0.1206(2) 0.10723(18) 0.49714(11) 0.0506(6) Uani 1 1 d . . .
F2 F 0.6194(3) 0.39049(19) 0.82592(10) 0.0474(6) Uani 1 1 d . . .
O24 O 0.1931(2) 0.15046(15) 0.55970(9) 0.0170(4) Uani 1 1 d . . .
C25 C 0.0368(3) 0.0395(2) 0.91066(14) 0.0173(6) Uani 1 1 d . . .
O26 O 0.5165(2) 0.22345(16) 0.71114(10) 0.0203(4) Uani 1 1 d . . .
N2 N 0.1680(2) 0.03276(19) 0.69418(11) 0.0154(5) Uani 1 1 d . . .
O28 O -0.1523(3) 0.6297(2) 1.13770(11) 0.0393(6) Uani 1 1 d . . .
N29 N -0.1934(2) 0.09316(19) 0.92338(11) 0.0160(5) Uani 1 1 d . . .
C99 C -0.1519(3) -0.1390(2) 0.79559(14) 0.0159(6) Uani 1 1 d . . .
O4 O -0.3655(3) 0.5925(2) 1.07694(14) 0.0416(6) Uani 1 1 d . . .
C3 C -0.3124(3) 0.3966(3) 1.01387(16) 0.0246(7) Uani 1 1 d . . .
H3 H -0.4035 0.4159 1.0019 0.029 Uiso 1 1 calc R . .
O2 O 0.2872(2) 0.31637(16) 0.67258(10) 0.0189(4) Uani 1 1 d . . .
C34 C 0.1116(3) 0.3258(2) 0.58122(14) 0.0187(6) Uani 1 1 d . . .
H34 H 0.0478 0.3699 0.5646 0.022 Uiso 1 1 calc R . .
C35 C -0.1189(3) 0.0166(2) 0.89261(13) 0.0151(5) Uani 1 1 d . . .
C36 C -0.2635(3) -0.2561(2) 0.77589(15) 0.0204(6) Uani 1 1 d . . .
C37 C -0.3799(3) -0.2759(3) 0.83291(15) 0.0228(6) Uani 1 1 d . . .
C38 C 0.0383(3) 0.0179(2) 0.73287(14) 0.0166(6) Uani 1 1 d . . .
C39 C -0.2021(3) -0.0851(2) 0.84980(14) 0.0156(6) Uani 1 1 d . . .
C40 C -0.0987(3) 0.1735(2) 0.96290(14) 0.0169(6) Uani 1 1 d . . .
C41 C -0.1388(3) 0.2720(2) 0.99999(14) 0.0171(6) Uani 1 1 d . . .
N5 N -0.2471(3) 0.5685(2) 1.09555(13) 0.0280(6) Uani 1 1 d . . .
C43 C 0.7057(3) 0.3466(3) 0.78316(16) 0.0248(7) Uani 1 1 d . . .
C44 C -0.0156(3) -0.0936(2) 0.75534(14) 0.0163(6) Uani 1 1 d . . .
C45 C -0.3663(3) -0.1508(3) 0.86340(14) 0.0192(6) Uani 1 1 d . . .
C46 C 0.0098(3) 0.1845(2) 0.48143(15) 0.0206(6) Uani 1 1 d . . .
C47 C 0.2108(3) -0.0648(2) 0.68603(14) 0.0160(6) Uani 1 1 d . . .
C48 C 0.6979(3) 0.4673(3) 0.54405(15) 0.0220(6) Uani 1 1 d . . .
C49 C 0.1160(3) 0.2218(2) 0.54577(14) 0.0160(6) Uani 1 1 d . . .
C50 C 0.6202(3) 0.3737(2) 0.59307(15) 0.0188(6) Uani 1 1 d . . .
C51 C 0.6805(3) 0.3917(2) 0.66109(15) 0.0229(6) Uani 1 1 d . . .
H51 H 0.7613 0.4583 0.6722 0.028 Uiso 1 1 calc R . .
C52 C -0.2752(3) 0.3005(2) 0.98194(15) 0.0215(6) Uani 1 1 d . . .
H52 H -0.3420 0.2545 0.9481 0.026 Uiso 1 1 calc R . .
C53 C -0.0409(3) 0.3404(3) 1.05149(15) 0.0250(7) Uani 1 1 d . . .
H53 H 0.0497 0.3212 1.0643 0.030 Uiso 1 1 calc R . .
N1 N 0.4186(2) 0.03151(19) 0.61841(11) 0.0141(5) Uani 1 1 d . . .
C55 C -0.0299(3) 0.1199(2) 0.74364(15) 0.0219(6) Uani 1 1 d . . .
H55A H 0.0325 0.1869 0.7221 0.033 Uiso 1 1 calc R . .
H55B H -0.0331 0.1386 0.7920 0.033 Uiso 1 1 calc R . .
H55C H -0.1332 0.0999 0.7238 0.033 Uiso 1 1 calc R . .
C56 C 0.6262(3) 0.3160(2) 0.71221(14) 0.0181(6) Uani 1 1 d . . .
C57 C 0.5178(3) -0.1705(3) 0.59438(15) 0.0236(6) Uani 1 1 d . . .
H57 H 0.5495 -0.2387 0.5853 0.028 Uiso 1 1 calc R . .
C58 C 0.3441(3) -0.0709(2) 0.64485(14) 0.0163(6) Uani 1 1 d . . .
C59 C -0.2114(3) 0.4632(2) 1.06385(15) 0.0215(6) Uani 1 1 d . . .
C60 C 0.5968(3) -0.0657(3) 0.56903(15) 0.0219(6) Uani 1 1 d . . .
H60 H 0.6843 -0.0614 0.5432 0.026 Uiso 1 1 calc R . .
C61 C 0.5445(3) 0.0327(3) 0.58243(14) 0.0199(6) Uani 1 1 d . . .
H61 H 0.5995 0.1037 0.5656 0.024 Uiso 1 1 calc R . .
C62 C 0.3905(3) -0.1729(2) 0.63354(15) 0.0210(6) Uani 1 1 d . . .
H62 H 0.3365 -0.2425 0.6521 0.025 Uiso 1 1 calc R . .
C63 C 0.2906(3) 0.0083(3) 0.90991(15) 0.0211(6) Uani 1 1 d . . .
H63A H 0.3333 -0.0594 0.9078 0.025 Uiso 1 1 calc R . .
H63B H 0.3040 0.0417 0.9568 0.025 Uiso 1 1 calc R . .
C64 C -0.0770(3) 0.4365(3) 1.08366(15) 0.0265(7) Uani 1 1 d . . .
H64 H -0.0116 0.4822 1.1180 0.032 Uiso 1 1 calc R . .
C65 C 0.3772(3) 0.0982(3) 0.86307(16) 0.0255(7) Uani 1 1 d . . .
H65A H 0.4850 0.1212 0.8767 0.038 Uiso 1 1 calc R . .
H65B H 0.3364 0.1660 0.8657 0.038 Uiso 1 1 calc R . .
H65C H 0.3655 0.0649 0.8167 0.038 Uiso 1 1 calc R . .
C66 C 0.2006(3) 0.3654(2) 0.64103(14) 0.0171(6) Uani 1 1 d . . .
C67 C 0.2026(4) 0.4862(3) 0.67416(16) 0.0261(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 0.0033 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'
S S 0.1246 0.1234 '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
O2 Cu1 O26 86.14(8) . . ?
O2 Cu1 N1 172.85(8) . . ?
O26 Cu1 N1 87.56(8) . . ?
O2 Cu1 O24 91.32(7) . . ?
O26 Cu1 O24 170.98(8) . . ?
N1 Cu1 O24 95.41(8) . . ?
O2 Cu1 O3 88.76(8) . . ?
O26 Cu1 O3 86.46(8) . . ?
N1 Cu1 O3 94.22(9) . . ?
O24 Cu1 O3 84.84(8) . . ?
O2 Cu1 N2 100.64(8) . . ?
O26 Cu1 N2 101.28(8) . . ?
N1 Cu1 N2 77.30(9) . . ?
O24 Cu1 N2 87.69(8) . . ?
O3 Cu1 N2 168.13(7) . . ?
C25 S2 C40 88.78(13) . . ?
C47 S3 C44 89.14(14) . . ?
C50 O3 Cu1 118.89(18) . . ?
C25 O1 C63 118.3(2) . . ?
C49 O24 Cu1 123.24(17) . . ?
O1 C25 C35 123.7(2) . . ?
O1 C25 S2 125.65(19) . . ?
C35 C25 S2 110.4(2) . . ?
C56 O26 Cu1 125.27(18) . . ?
C47 N2 C38 111.7(2) . . ?
C47 N2 Cu1 107.19(18) . . ?
C38 N2 Cu1 141.08(17) . . ?
C40 N29 C35 111.4(2) . . ?
C39 C99 C44 128.1(2) . . ?
C39 C99 C36 111.0(2) . . ?
C44 C99 C36 120.8(2) . . ?
C59 C3 C52 118.5(3) . . ?
C66 O2 Cu1 125.87(17) . . ?
C49 C34 C66 121.2(2) . . ?
N29 C35 C25 114.6(2) . . ?
N29 C35 C39 121.7(2) . . ?
C25 C35 C39 123.5(2) . . ?
F10 C36 F11 105.9(2) . . ?
F10 C36 C99 112.4(2) . . ?
F11 C36 C99 112.1(2) . . ?
F10 C36 C37 110.6(2) . . ?
F11 C36 C37 111.4(2) . . ?
C99 C36 C37 104.7(2) . . ?
F4 C37 F8 107.3(2) . . ?
F4 C37 C36 113.9(2) . . ?
F8 C37 C36 110.2(2) . . ?
F4 C37 C45 113.1(2) . . ?
F8 C37 C45 109.0(2) . . ?
C36 C37 C45 103.3(2) . . ?
C44 C38 N2 114.1(2) . . ?
C44 C38 C55 127.8(3) . . ?
N2 C38 C55 118.1(2) . . ?
C99 C39 C35 128.9(2) . . ?
C99 C39 C45 109.2(2) . . ?
C35 C39 C45 121.9(2) . . ?
N29 C40 C41 125.2(2) . . ?
N29 C40 S2 114.8(2) . . ?
C41 C40 S2 119.93(19) . . ?
C52 C41 C53 119.2(3) . . ?
C52 C41 C40 119.3(2) . . ?
C53 C41 C40 121.4(2) . . ?
O4 N5 O28 123.8(3) . . ?
O4 N5 C59 118.5(2) . . ?
O28 N5 C59 117.6(3) . . ?
F2 C43 F9 107.0(3) . . ?
F2 C43 F16 107.2(3) . . ?
F9 C43 F16 106.5(2) . . ?
F2 C43 C56 111.1(2) . . ?
F9 C43 C56 111.4(2) . . ?
F16 C43 C56 113.2(3) . . ?
C38 C44 C99 127.8(2) . . ?
C38 C44 S3 110.2(2) . . ?
C99 C44 S3 121.9(2) . . ?
F7 C45 F5 106.7(2) . . ?
F7 C45 C39 114.7(2) . . ?
F5 C45 C39 111.1(2) . . ?
F7 C45 C37 111.6(2) . . ?
F5 C45 C37 109.0(2) . . ?
C39 C45 C37 103.8(2) . . ?
F14 C46 F6 107.7(3) . . ?
F14 C46 F1 107.1(3) . . ?
F6 C46 F1 105.9(2) . . ?
F14 C46 C49 112.3(2) . . ?
F6 C46 C49 113.6(2) . . ?
F1 C46 C49 109.8(2) . . ?
N2 C47 C58 121.4(2) . . ?
N2 C47 S3 114.9(2) . . ?
C58 C47 S3 123.7(2) . . ?
F13 C48 F12 106.9(2) . . ?
F13 C48 F15 106.8(2) . . ?
F12 C48 F15 106.1(2) . . ?
F13 C48 C50 112.8(2) . . ?
F12 C48 C50 111.5(2) . . ?
F15 C48 C50 112.3(2) . . ?
O24 C49 C34 129.0(2) . . ?
O24 C49 C46 113.9(2) . . ?
C34 C49 C46 117.0(2) . . ?
O3 C50 C51 128.2(3) . . ?
O3 C50 C48 116.4(2) . . ?
C51 C50 C48 115.4(2) . . ?
C56 C51 C50 123.6(3) . . ?
C3 C52 C41 120.6(3) . . ?
C64 C53 C41 120.7(3) . . ?
C61 N1 C58 117.6(2) . . ?
C61 N1 Cu1 123.00(18) . . ?
C58 N1 Cu1 119.28(18) . . ?
O26 C56 C51 130.6(3) . . ?
O26 C56 C43 112.1(2) . . ?
C51 C56 C43 117.3(2) . . ?
C60 C57 C62 118.8(3) . . ?
N1 C58 C62 122.2(2) . . ?
N1 C58 C47 114.7(2) . . ?
C62 C58 C47 123.2(2) . . ?
C64 C59 C3 122.4(3) . . ?
C64 C59 N5 119.0(2) . . ?
C3 C59 N5 118.6(3) . . ?
C57 C60 C61 118.9(3) . . ?
N1 C61 C60 123.2(3) . . ?
C57 C62 C58 119.3(3) . . ?
O1 C63 C65 111.6(2) . . ?
C59 C64 C53 118.6(3) . . ?
O2 C66 C34 128.7(2) . . ?
O2 C66 C67 112.4(2) . . ?
C34 C66 C67 118.9(2) . . ?
F21 C67 F18 108.8(3) . . ?
F21 C67 F17 106.6(3) . . ?
F18 C67 F17 106.1(2) . . ?
F21 C67 C66 111.7(2) . . ?
F18 C67 C66 113.6(2) . . ?
F17 C67 C66 109.7(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
Cu1 O2 1.936(2) . ?
Cu1 O26 1.9852(19) . ?
Cu1 N1 2.011(2) . ?
Cu1 O24 2.0206(18) . ?
Cu1 O3 2.294(2) . ?
Cu1 N2 2.313(2) . ?
S2 C25 1.719(3) . ?
S2 C40 1.749(3) . ?
S3 C47 1.714(3) . ?
S3 C44 1.727(3) . ?
F4 C37 1.342(3) . ?
F5 C45 1.356(3) . ?
F6 C46 1.319(3) . ?
F7 C45 1.347(3) . ?
F8 C37 1.347(3) . ?
F9 C43 1.333(3) . ?
F10 C36 1.353(3) . ?
F11 C36 1.357(3) . ?
F12 C48 1.336(3) . ?
F13 C48 1.325(3) . ?
F14 C46 1.311(3) . ?
F15 C48 1.340(3) . ?
F16 C43 1.337(3) . ?
F17 C67 1.338(4) . ?
F18 C67 1.332(3) . ?
O3 C50 1.237(3) . ?
O1 C25 1.328(3) . ?
O1 C63 1.459(3) . ?
F21 C67 1.306(4) . ?
F1 C46 1.329(3) . ?
F2 C43 1.322(4) . ?
O24 C49 1.255(3) . ?
C25 C35 1.383(4) . ?
O26 C56 1.260(3) . ?
N2 C47 1.306(3) . ?
N2 C38 1.373(4) . ?
O28 N5 1.228(3) . ?
N29 C40 1.300(3) . ?
N29 C35 1.375(3) . ?
C99 C39 1.350(4) . ?
C99 C44 1.457(4) . ?
C99 C36 1.503(4) . ?
O4 N5 1.219(3) . ?
C3 C59 1.379(4) . ?
C3 C52 1.384(4) . ?
O2 C66 1.250(3) . ?
C34 C49 1.387(4) . ?
C34 C66 1.388(4) . ?
C35 C39 1.448(4) . ?
C36 C37 1.522(4) . ?
C37 C45 1.534(4) . ?
C38 C44 1.371(4) . ?
C38 C55 1.492(4) . ?
C39 C45 1.504(4) . ?
C40 C41 1.465(4) . ?
C41 C52 1.391(4) . ?
C41 C53 1.393(4) . ?
N5 C59 1.470(4) . ?
C43 C56 1.525(4) . ?
C46 C49 1.533(4) . ?
C47 C58 1.465(4) . ?
C48 C50 1.529(4) . ?
C50 C51 1.407(4) . ?
C51 C56 1.379(4) . ?
C53 C64 1.381(4) . ?
N1 C61 1.335(3) . ?
N1 C58 1.348(3) . ?
C57 C60 1.372(4) . ?
C57 C62 1.378(4) . ?
C58 C62 1.379(4) . ?
C59 C64 1.373(4) . ?
C60 C61 1.375(4) . ?
C63 C65 1.498(4) . ?
C66 C67 1.529(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353963
