#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202901.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_7202901
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 F18 Mn N4 O7 S2'
_chemical_formula_sum            'C35 H18 F18 Mn N4 O7 S2'
_chemical_formula_weight         1067.58
_chemical_name_common
;
Mn (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2-
pyridyl)thiazoyl) perfluorocyclopentene) (hfac)2
;
_chemical_name_systematic
;
Mn [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                83.695(2)
_cell_angle_beta                 87.711(2)
_cell_angle_gamma                73.878(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9560(6)
_cell_length_b                   12.0233(9)
_cell_length_c                   19.2448(14)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.59
_cell_volume                     1978.7(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.693
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13780
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.42
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6581
_reflns_number_total             9860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704806h.txt
_cod_data_source_block           Mn(hfac)2.2a
_cod_database_code               7202901
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
Mn1 Mn 0.33601(4) 0.32008(3) 0.13803(2) 0.01378(10) Uani 1 1 d . . .
S1 S 0.12140(7) 0.67956(5) 0.22181(3) 0.01512(14) Uani 1 1 d . . .
S2 S 0.08912(8) 0.33845(6) 0.46742(4) 0.01813(15) Uani 1 1 d . . .
F8 F 0.84663(17) -0.00414(14) 0.05298(9) 0.0264(4) Uani 1 1 d . . .
F9 F 0.62826(19) -0.04564(14) 0.05165(9) 0.0268(4) Uani 1 1 d . . .
F14 F 0.1084(2) -0.05646(14) 0.15704(9) 0.0328(4) Uani 1 1 d . . .
F3 F -0.3228(2) 0.83740(14) 0.38023(9) 0.0300(4) Uani 1 1 d . . .
F2 F -0.46593(18) 0.61849(15) 0.33090(9) 0.0295(4) Uani 1 1 d . . .
F13 F 0.34844(19) -0.06791(13) 0.17176(9) 0.0289(4) Uani 1 1 d . . .
F7 F 0.67263(19) 0.09027(14) -0.02115(8) 0.0256(4) Uani 1 1 d . . .
O1 O 0.1254(2) 0.53216(16) 0.38989(10) 0.0194(4) Uani 1 1 d . . .
O2 O 0.5039(2) 0.20806(16) 0.07496(9) 0.0189(4) Uani 1 1 d . . .
O5 O 0.1633(2) 0.33615(15) 0.06051(9) 0.0162(4) Uani 1 1 d . . .
F1 F -0.40151(18) 0.65445(14) 0.43176(8) 0.0270(4) Uani 1 1 d . . .
O3 O 0.5114(2) 0.26273(16) 0.21677(9) 0.0193(4) Uani 1 1 d . . .
F5 F -0.17289(19) 0.84589(14) 0.26480(10) 0.0317(4) Uani 1 1 d . . .
F18 F -0.0830(2) 0.40094(15) -0.02446(9) 0.0377(5) Uani 1 1 d . . .
F17 F -0.0917(2) 0.22608(15) -0.02501(9) 0.0344(4) Uani 1 1 d . . .
F12 F 0.7346(2) 0.24854(15) 0.30841(9) 0.0315(4) Uani 1 1 d . . .
N1 N 0.4435(2) 0.46925(18) 0.11203(11) 0.0149(5) Uani 1 1 d . . .
F6 F -0.31997(19) 0.76903(16) 0.21045(8) 0.0321(4) Uani 1 1 d . . .
F15 F 0.1828(2) -0.00934(14) 0.25161(8) 0.0313(4) Uani 1 1 d . . .
F4 F -0.51085(19) 0.84354(15) 0.31139(9) 0.0324(4) Uani 1 1 d . . .
O4 O 0.2566(2) 0.17477(15) 0.18108(9) 0.0185(4) Uani 1 1 d . . .
C17 C 0.2322(3) 0.5654(2) 0.18076(13) 0.0128(5) Uani 1 1 d . . .
N2 N 0.1813(2) 0.47218(17) 0.18848(11) 0.0128(4) Uani 1 1 d . . .
F16 F 0.0980(2) 0.27923(18) -0.07396(8) 0.0355(5) Uani 1 1 d . . .
C7 C 0.1838(3) 0.1207(2) 0.14947(13) 0.0142(5) Uani 1 1 d . . .
C20 C -0.0037(3) 0.5974(2) 0.25056(13) 0.0135(5) Uani 1 1 d . . .
N3 N -0.1928(2) 0.40749(18) 0.42299(11) 0.0154(5) Uani 1 1 d . . .
C369 C -0.2769(3) 0.2000(2) 0.48344(15) 0.0217(6) Uani 1 1 d . . .
H369 H -0.3432 0.2493 0.4502 0.026 Uiso 1 1 calc R . .
C26 C -0.1178(3) 0.4860(2) 0.39179(13) 0.0140(5) Uani 1 1 d . . .
F11 F 0.6539(3) 0.09933(19) 0.33230(10) 0.0546(6) Uani 1 1 d . . .
C27 C 0.0355(3) 0.4627(2) 0.41027(13) 0.0154(5) Uani 1 1 d . . .
C9 C 0.0956(3) 0.2613(2) 0.04920(13) 0.0132(5) Uani 1 1 d . . .
F10 F 0.8675(2) 0.0863(2) 0.27649(11) 0.0637(7) Uani 1 1 d . . .
C19 C -0.0311(3) 0.3939(2) 0.23868(14) 0.0184(6) Uani 1 1 d . . .
H19A H 0.0294 0.3277 0.2167 0.028 Uiso 1 1 calc R . .
H19B H -0.1330 0.4201 0.2187 0.028 Uiso 1 1 calc R . .
H19C H -0.0396 0.3724 0.2879 0.028 Uiso 1 1 calc R . .
C5 C 0.6936(3) 0.0426(2) 0.04442(14) 0.0182(6) Uani 1 1 d . . .
C12 C 0.5760(3) 0.4634(2) 0.07684(15) 0.0203(6) Uani 1 1 d . . .
H12 H 0.6275 0.3941 0.0588 0.024 Uiso 1 1 calc R . .
C16 C 0.3732(3) 0.5686(2) 0.13968(13) 0.0140(5) Uani 1 1 d . . .
C13 C 0.6403(3) 0.5563(3) 0.06597(15) 0.0229(6) Uani 1 1 d . . .
H13 H 0.7337 0.5492 0.0416 0.028 Uiso 1 1 calc R . .
C14 C 0.5634(3) 0.6589(2) 0.09187(15) 0.0227(6) Uani 1 1 d . . .
H14 H 0.6016 0.7237 0.0835 0.027 Uiso 1 1 calc R . .
C21 C -0.1419(3) 0.6439(2) 0.29228(13) 0.0148(5) Uani 1 1 d . . .
C18 C 0.0463(3) 0.4893(2) 0.22738(13) 0.0144(5) Uani 1 1 d . . .
C10 C 0.2037(3) -0.0040(2) 0.18324(14) 0.0209(6) Uani 1 1 d . . .
O7 O -0.1555(3) -0.14124(19) 0.63803(11) 0.0387(6) Uani 1 1 d . . .
O6 O -0.3676(3) -0.0968(2) 0.57845(15) 0.0498(7) Uani 1 1 d . . .
C8 C 0.0989(3) 0.1572(2) 0.08847(14) 0.0153(5) Uani 1 1 d . . .
H8 H 0.0425 0.1102 0.0735 0.018 Uiso 1 1 calc R . .
C1 C 0.6211(3) 0.1299(2) 0.09676(14) 0.0153(5) Uani 1 1 d . . .
N4 N -0.2497(3) -0.0757(2) 0.59639(14) 0.0308(6) Uani 1 1 d . . .
C30 C -0.1006(3) 0.3256(2) 0.46311(13) 0.0159(5) Uani 1 1 d . . .
C31 C -0.1412(3) 0.2251(2) 0.50056(13) 0.0163(5) Uani 1 1 d . . .
C33 C -0.0814(4) 0.0551(3) 0.58346(15) 0.0274(7) Uani 1 1 d . . .
H33 H -0.0164 0.0059 0.6172 0.033 Uiso 1 1 calc R . .
C11 C 0.0033(3) 0.2915(2) -0.01865(14) 0.0165(5) Uani 1 1 d . . .
C25 C -0.1977(3) 0.5894(2) 0.34813(13) 0.0139(5) Uani 1 1 d . . .
C35 C -0.3139(3) 0.1023(2) 0.51553(16) 0.0256(6) Uani 1 1 d . . .
H35 H -0.4040 0.0849 0.5038 0.031 Uiso 1 1 calc R . .
C28 C 0.2888(3) 0.4944(2) 0.40875(14) 0.0191(6) Uani 1 1 d . . .
H28A H 0.2987 0.4578 0.4565 0.023 Uiso 1 1 calc R . .
H28B H 0.3290 0.5617 0.4066 0.023 Uiso 1 1 calc R . .
C2 C 0.6915(3) 0.1119(2) 0.16144(14) 0.0191(6) Uani 1 1 d . . .
H2 H 0.7823 0.0518 0.1692 0.023 Uiso 1 1 calc R . .
C22 C -0.2487(3) 0.7626(2) 0.27167(14) 0.0200(6) Uani 1 1 d . . .
C15 C 0.4295(3) 0.6649(2) 0.13036(15) 0.0210(6) Uani 1 1 d . . .
H15 H 0.3777 0.7328 0.1498 0.025 Uiso 1 1 calc R . .
C34 C -0.2155(3) 0.0318(2) 0.56477(15) 0.0229(6) Uani 1 1 d . . .
C3 C 0.6312(3) 0.1809(2) 0.21555(14) 0.0176(6) Uani 1 1 d . . .
C29 C 0.3834(3) 0.4102(2) 0.36119(15) 0.0247(6) Uani 1 1 d . . .
H29A H 0.4902 0.3871 0.3753 0.037 Uiso 1 1 calc R . .
H29B H 0.3758 0.4467 0.3140 0.037 Uiso 1 1 calc R . .
H29C H 0.3450 0.3428 0.3637 0.037 Uiso 1 1 calc R . .
C23 C -0.3690(3) 0.7822(2) 0.33164(15) 0.0216(6) Uani 1 1 d . . .
C4 C 0.7224(3) 0.1531(2) 0.28348(15) 0.0247(6) Uani 1 1 d . . .
C24 C -0.3616(3) 0.6577(2) 0.36328(14) 0.0182(6) Uani 1 1 d . . .
C32 C -0.0453(3) 0.1522(2) 0.55136(15) 0.0236(6) Uani 1 1 d . . .
H32 H 0.0445 0.1694 0.5638 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 '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
O4 Mn1 O3 85.33(7) . . ?
O4 Mn1 O5 83.33(7) . . ?
O3 Mn1 O5 166.93(7) . . ?
O4 Mn1 O2 89.87(7) . . ?
O3 Mn1 O2 84.31(7) . . ?
O5 Mn1 O2 89.19(7) . . ?
O4 Mn1 N2 104.27(7) . . ?
O3 Mn1 N2 98.27(7) . . ?
O5 Mn1 N2 90.80(7) . . ?
O2 Mn1 N2 165.77(7) . . ?
O4 Mn1 N1 169.12(7) . . ?
O3 Mn1 N1 84.35(7) . . ?
O5 Mn1 N1 107.31(7) . . ?
O2 Mn1 N1 92.53(7) . . ?
N2 Mn1 N1 73.90(7) . . ?
C17 S1 C20 89.60(12) . . ?
C27 S2 C30 88.61(12) . . ?
C27 O1 C28 118.9(2) . . ?
C1 O2 Mn1 126.16(17) . . ?
C9 O5 Mn1 127.26(16) . . ?
C3 O3 Mn1 126.88(17) . . ?
C12 N1 C16 117.9(2) . . ?
C12 N1 Mn1 125.50(17) . . ?
C16 N1 Mn1 116.36(16) . . ?
C7 O4 Mn1 126.49(16) . . ?
N2 C17 C16 121.6(2) . . ?
N2 C17 S1 114.43(19) . . ?
C16 C17 S1 123.93(18) . . ?
C17 N2 C18 111.8(2) . . ?
C17 N2 Mn1 113.66(17) . . ?
C18 N2 Mn1 134.49(16) . . ?
O4 C7 C8 128.7(2) . . ?
O4 C7 C10 112.5(2) . . ?
C8 C7 C10 118.7(2) . . ?
C18 C20 C21 128.0(2) . . ?
C18 C20 S1 110.16(19) . . ?
C21 C20 S1 121.80(18) . . ?
C30 N3 C26 111.7(2) . . ?
C35 C369 C31 120.4(3) . . ?
N3 C26 C27 114.4(2) . . ?
N3 C26 C25 122.4(2) . . ?
C27 C26 C25 123.0(2) . . ?
O1 C27 C26 123.9(2) . . ?
O1 C27 S2 125.25(19) . . ?
C26 C27 S2 110.71(19) . . ?
O5 C9 C8 128.6(2) . . ?
O5 C9 C11 113.4(2) . . ?
C8 C9 C11 118.0(2) . . ?
F7 C5 F8 107.1(2) . . ?
F7 C5 F9 107.3(2) . . ?
F8 C5 F9 106.9(2) . . ?
F7 C5 C1 112.1(2) . . ?
F8 C5 C1 113.1(2) . . ?
F9 C5 C1 110.0(2) . . ?
N1 C12 C13 122.7(2) . . ?
N1 C16 C15 122.5(2) . . ?
N1 C16 C17 114.3(2) . . ?
C15 C16 C17 123.1(2) . . ?
C14 C13 C12 118.7(3) . . ?
C13 C14 C15 119.2(2) . . ?
C25 C21 C20 127.7(2) . . ?
C25 C21 C22 111.5(2) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C18 N2 114.0(2) . . ?
C20 C18 C19 127.1(2) . . ?
N2 C18 C19 118.9(2) . . ?
F15 C10 F14 108.0(2) . . ?
F15 C10 F13 106.7(2) . . ?
F14 C10 F13 106.8(2) . . ?
F15 C10 C7 112.6(2) . . ?
F14 C10 C7 113.1(2) . . ?
F13 C10 C7 109.3(2) . . ?
C9 C8 C7 122.1(2) . . ?
O2 C1 C2 128.7(2) . . ?
O2 C1 C5 114.6(2) . . ?
C2 C1 C5 116.7(2) . . ?
O6 N4 O7 123.6(3) . . ?
O6 N4 C34 118.3(3) . . ?
O7 N4 C34 118.1(3) . . ?
N3 C30 C31 125.5(2) . . ?
N3 C30 S2 114.5(2) . . ?
C31 C30 S2 119.9(2) . . ?
C32 C31 C369 119.1(3) . . ?
C32 C31 C30 121.6(2) . . ?
C369 C31 C30 119.3(2) . . ?
C32 C33 C34 118.8(3) . . ?
F18 C11 F17 106.8(2) . . ?
F18 C11 F16 106.9(2) . . ?
F17 C11 F16 106.5(2) . . ?
F18 C11 C9 111.3(2) . . ?
F17 C11 C9 114.1(2) . . ?
F16 C11 C9 110.9(2) . . ?
C21 C25 C26 128.3(2) . . ?
C21 C25 C24 109.2(2) . . ?
C26 C25 C24 122.3(2) . . ?
C34 C35 C369 118.7(3) . . ?
O1 C28 C29 111.9(2) . . ?
C1 C2 C3 122.5(2) . . ?
F6 C22 F5 106.7(2) . . ?
F6 C22 C21 112.7(2) . . ?
F5 C22 C21 112.1(2) . . ?
F6 C22 C23 110.3(2) . . ?
F5 C22 C23 111.0(2) . . ?
C21 C22 C23 104.1(2) . . ?
C14 C15 C16 118.9(2) . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 N4 119.1(3) . . ?
C33 C34 N4 118.7(3) . . ?
O3 C3 C2 129.1(3) . . ?
O3 C3 C4 114.0(2) . . ?
C2 C3 C4 116.9(2) . . ?
F4 C23 F3 108.1(2) . . ?
F4 C23 C24 113.1(2) . . ?
F3 C23 C24 108.5(2) . . ?
F4 C23 C22 113.9(2) . . ?
F3 C23 C22 110.0(2) . . ?
C24 C23 C22 103.1(2) . . ?
F11 C4 F12 106.6(2) . . ?
F11 C4 F10 107.4(3) . . ?
F12 C4 F10 106.0(2) . . ?
F11 C4 C3 111.3(2) . . ?
F12 C4 C3 111.8(2) . . ?
F10 C4 C3 113.3(2) . . ?
F1 C24 F2 106.4(2) . . ?
F1 C24 C25 114.6(2) . . ?
F2 C24 C25 111.1(2) . . ?
F1 C24 C23 111.5(2) . . ?
F2 C24 C23 109.4(2) . . ?
C25 C24 C23 103.8(2) . . ?
C33 C32 C31 120.7(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
Mn1 O4 2.1376(17) . ?
Mn1 O3 2.1440(18) . ?
Mn1 O5 2.1471(17) . ?
Mn1 O2 2.1532(18) . ?
Mn1 N2 2.254(2) . ?
Mn1 N1 2.262(2) . ?
S1 C17 1.706(2) . ?
S1 C20 1.727(2) . ?
S2 C27 1.719(3) . ?
S2 C30 1.755(3) . ?
F8 C5 1.339(3) . ?
F9 C5 1.339(3) . ?
F14 C10 1.335(3) . ?
F3 C23 1.344(3) . ?
F2 C24 1.356(3) . ?
F13 C10 1.335(3) . ?
F7 C5 1.325(3) . ?
O1 C27 1.333(3) . ?
O1 C28 1.455(3) . ?
O2 C1 1.250(3) . ?
O5 C9 1.258(3) . ?
F1 C24 1.351(3) . ?
O3 C3 1.239(3) . ?
F5 C22 1.350(3) . ?
F18 C11 1.323(3) . ?
F17 C11 1.326(3) . ?
F12 C4 1.325(3) . ?
N1 C12 1.331(3) . ?
N1 C16 1.342(3) . ?
F6 C22 1.347(3) . ?
F15 C10 1.318(3) . ?
F4 C23 1.329(3) . ?
O4 C7 1.254(3) . ?
C17 N2 1.315(3) . ?
C17 C16 1.470(3) . ?
N2 C18 1.374(3) . ?
F16 C11 1.329(3) . ?
C7 C8 1.386(4) . ?
C7 C10 1.533(4) . ?
C20 C18 1.369(3) . ?
C20 C21 1.457(3) . ?
N3 C30 1.296(3) . ?
N3 C26 1.378(3) . ?
C369 C35 1.383(4) . ?
C369 C31 1.390(4) . ?
C26 C27 1.376(3) . ?
C26 C25 1.445(3) . ?
F11 C4 1.310(4) . ?
C9 C8 1.383(3) . ?
C9 C11 1.528(4) . ?
F10 C4 1.335(3) . ?
C19 C18 1.490(3) . ?
C5 C1 1.529(4) . ?
C12 C13 1.385(4) . ?
C16 C15 1.378(3) . ?
C13 C14 1.372(4) . ?
C14 C15 1.373(4) . ?
C21 C25 1.349(4) . ?
C21 C22 1.503(4) . ?
O7 N4 1.233(3) . ?
O6 N4 1.223(3) . ?
C1 C2 1.386(4) . ?
N4 C34 1.472(4) . ?
C30 C31 1.464(4) . ?
C31 C32 1.386(4) . ?
C33 C32 1.373(4) . ?
C33 C34 1.376(4) . ?
C25 C24 1.505(4) . ?
C35 C34 1.367(4) . ?
C28 C29 1.498(4) . ?
C2 C3 1.400(4) . ?
C22 C23 1.538(4) . ?
C3 C4 1.525(4) . ?
C23 C24 1.537(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353962
