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#$Date: 2025-08-18 18:02:58 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/04/1520458.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_1520458
loop_
_publ_author_name
'Adler, Philip D. F.'
'Threlfall, Terence L.'
'Tizzard, Graham J.'
'Coles, Simon J.'
_publ_section_title
;
 C13H6F5N
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1313
_journal_year                    2010
_chemical_formula_moiety         'C13 H6 F5 N'
_chemical_formula_sum            'C13 H6 F5 N'
_chemical_formula_weight         271.19
_chemical_name_common
(E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
_chemical_name_systematic
; 
(E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.593(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   26.110(2)
_cell_length_b                   7.3243(5)
_cell_length_c                   36.660(3)
_cell_measurement_reflns_used    25785
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6562.8(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2016
_diffrn_reflns_av_sigmaI/netI    0.2379
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            33806
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2764
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2375
_reflns_number_total             7380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1313.cif
_cod_data_source_block           2010pa036
_cod_depositor_comments
;
Citation :
Adler, Philip D F and Threlfall, Terence L. and 
Tizzard, Graham J. and Coles, Simon J. (2010) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1313)

More at:
http://ecrystals.chem.soton.ac.uk/1313/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1520458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F105 F -0.11797(11) 0.4668(4) 0.11160(8) 0.0477(9) Uani 1 1 d . . .
F107 F -0.04686(11) 0.6577(3) 0.01704(7) 0.0361(8) Uani 1 1 d . . .
F110 F 0.20791(11) 0.5869(3) 0.00252(7) 0.0371(8) Uani 1 1 d . . .
F112 F 0.29097(11) 0.8387(3) 0.12771(7) 0.0378(8) Uani 1 1 d . . .
F113 F 0.20002(11) 0.7841(3) 0.14331(7) 0.0369(8) Uani 1 1 d . . .
N101 N 0.11042(17) 0.6124(5) 0.09275(11) 0.0286(11) Uani 1 1 d . . .
C101 C 0.0618(2) 0.6294(6) 0.06906(14) 0.0224(13) Uani 1 1 d . . .
H101 H 0.0558 0.6747 0.0436 0.027 Uiso 1 1 calc R . .
C102 C 0.0145(2) 0.5810(6) 0.07980(14) 0.0220(13) Uani 1 1 d . . .
C103 C 0.0214(2) 0.5209(6) 0.11750(13) 0.0273(13) Uani 1 1 d . . .
H103 H 0.0573 0.5058 0.1359 0.033 Uiso 1 1 calc R . .
C104 C -0.0229(2) 0.4830(6) 0.12841(15) 0.0293(14) Uani 1 1 d . . .
H104 H -0.0182 0.4432 0.1541 0.035 Uiso 1 1 calc R . .
C105 C -0.0741(2) 0.5048(6) 0.10088(16) 0.0296(14) Uani 1 1 d . . .
C106 C -0.0840(2) 0.5656(6) 0.06371(14) 0.0263(13) Uani 1 1 d . . .
H106 H -0.1201 0.5831 0.0457 0.032 Uiso 1 1 calc R . .
C107 C -0.0388(2) 0.5996(6) 0.05404(14) 0.0241(13) Uani 1 1 d . . .
C108 C 0.1547(2) 0.6536(6) 0.08082(14) 0.0221(13) Uani 1 1 d . . .
C109 C 0.1568(2) 0.6063(6) 0.04454(13) 0.0227(12) Uani 1 1 d . . .
H109 H 0.1260 0.5539 0.0250 0.027 Uiso 1 1 calc R . .
C110 C 0.2054(2) 0.6381(6) 0.03775(14) 0.0237(13) Uani 1 1 d . . .
C111 C 0.2515(2) 0.7150(6) 0.06439(14) 0.0261(13) Uani 1 1 d . . .
H111 H 0.2840 0.7343 0.0589 0.031 Uiso 1 1 calc R . .
C112 C 0.2470(2) 0.7619(6) 0.09956(15) 0.0271(14) Uani 1 1 d . . .
C113 C 0.2003(2) 0.7319(6) 0.10774(14) 0.0248(13) Uani 1 1 d . . .
F205 F 0.29449(11) 0.2392(3) 0.05406(8) 0.0400(8) Uani 1 1 d . . .
F207 F 0.20766(11) 0.2966(3) 0.14541(7) 0.0344(8) Uani 1 1 d . . .
F210 F -0.01679(11) -0.0804(3) 0.16639(7) 0.0403(8) Uani 1 1 d . . .
F212 F -0.12812(11) 0.1104(3) 0.04106(7) 0.0417(8) Uani 1 1 d . . .
F213 F -0.03969(11) 0.1610(3) 0.02130(8) 0.0379(8) Uani 1 1 d . . .
N201 N 0.06435(17) 0.0880(5) 0.07087(11) 0.0247(11) Uani 1 1 d . . .
C201 C 0.1091(2) 0.1557(6) 0.09423(13) 0.0241(13) Uani 1 1 d . . .
H201 H 0.1105 0.1952 0.1193 0.029 Uiso 1 1 calc R . .
C202 C 0.1574(2) 0.1743(6) 0.08398(14) 0.0232(13) Uani 1 1 d . . .
C203 C 0.1574(2) 0.1226(6) 0.04687(14) 0.0261(13) Uani 1 1 d . . .
H203 H 0.1251 0.0715 0.0285 0.031 Uiso 1 1 calc R . .
C204 C 0.2024(2) 0.1440(6) 0.03671(14) 0.0290(14) Uani 1 1 d . . .
H204 H 0.2016 0.1102 0.0115 0.035 Uiso 1 1 calc R . .
C205 C 0.2488(2) 0.2154(6) 0.06360(16) 0.0313(14) Uani 1 1 d . . .
C206 C 0.2529(2) 0.2636(6) 0.10091(15) 0.0263(13) Uani 1 1 d . . .
H206 H 0.2860 0.3082 0.1195 0.032 Uiso 1 1 calc R . .
C207 C 0.2062(2) 0.2430(6) 0.10938(14) 0.0245(13) Uani 1 1 d . . .
C208 C 0.0198(2) 0.0683(6) 0.08378(14) 0.0238(13) Uani 1 1 d . . .
C209 C 0.0243(2) 0.0048(6) 0.12097(14) 0.0264(13) Uani 1 1 d . . .
H209 H 0.0592 -0.0210 0.1398 0.032 Uiso 1 1 calc R . .
C210 C -0.0220(2) -0.0197(6) 0.12991(15) 0.0277(14) Uani 1 1 d . . .
C211 C -0.0739(2) 0.0122(6) 0.10437(14) 0.0308(14) Uani 1 1 d . . .
H211 H -0.1052 -0.0064 0.1114 0.037 Uiso 1 1 calc R . .
C212 C -0.0779(2) 0.0730(6) 0.06795(15) 0.0285(14) Uani 1 1 d . . .
C213 C -0.0327(2) 0.0986(6) 0.05771(14) 0.0296(14) Uani 1 1 d . . .
F305 F 0.45059(11) 0.1186(4) 0.21339(7) 0.0418(8) Uani 1 1 d . . .
F307 F 0.37554(11) 0.2524(3) 0.30930(7) 0.0352(8) Uani 1 1 d . . .
F310 F 0.14241(11) 0.0038(3) 0.33688(7) 0.0391(8) Uani 1 1 d . . .
F312 F 0.03562(11) 0.2633(3) 0.21645(7) 0.0382(8) Uani 1 1 d . . .
F313 F 0.12187(11) 0.2558(3) 0.19288(7) 0.0369(8) Uani 1 1 d . . .
N301 N 0.22155(17) 0.1155(5) 0.23820(10) 0.0251(11) Uani 1 1 d . . .
C301 C 0.2697(2) 0.1558(6) 0.26088(14) 0.0246(13) Uani 1 1 d . . .
H301 H 0.2751 0.1964 0.2866 0.030 Uiso 1 1 calc R . .
C302 C 0.3173(2) 0.1409(6) 0.24818(14) 0.0210(13) Uani 1 1 d . . .
C303 C 0.3120(2) 0.0806(6) 0.21110(14) 0.0244(13) Uani 1 1 d . . .
H303 H 0.2771 0.0430 0.1937 0.029 Uiso 1 1 calc R . .
C304 C 0.3561(2) 0.0743(6) 0.19910(14) 0.0275(13) Uani 1 1 d . . .
H304 H 0.3521 0.0351 0.1735 0.033 Uiso 1 1 calc R . .
C305 C 0.4066(2) 0.1268(6) 0.22526(15) 0.0271(13) Uani 1 1 d . . .
C306 C 0.4148(2) 0.1866(6) 0.26243(14) 0.0270(14) Uani 1 1 d . . .
H306 H 0.4498 0.2222 0.2799 0.032 Uiso 1 1 calc R . .
C307 C 0.3691(2) 0.1915(6) 0.27272(14) 0.0223(13) Uani 1 1 d . . .
C308 C 0.1785(2) 0.1258(6) 0.25319(14) 0.0220(13) Uani 1 1 d . . .
C309 C 0.1824(2) 0.0632(6) 0.29027(14) 0.0245(13) Uani 1 1 d . . .
H309 H 0.2162 0.0179 0.3078 0.029 Uiso 1 1 calc R . .
C310 C 0.1376(2) 0.0676(6) 0.30092(14) 0.0255(13) Uani 1 1 d . . .
C311 C 0.0868(2) 0.1332(6) 0.27751(14) 0.0262(13) Uani 1 1 d . . .
H311 H 0.0562 0.1363 0.2858 0.031 Uiso 1 1 calc R . .
C312 C 0.0840(2) 0.1938(6) 0.24119(15) 0.0275(14) Uani 1 1 d . . .
C313 C 0.1278(2) 0.1904(6) 0.22878(15) 0.0230(13) 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'
F F 0.0171 0.0103 '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'
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
C101 N101 C108 120.1(4) . .
N101 C101 C102 121.9(5) . .
N101 C101 H101 119.1 . .
C102 C101 H101 119.1 . .
C107 C102 C103 116.9(5) . .
C107 C102 C101 122.1(5) . .
C103 C102 C101 120.9(5) . .
C104 C103 C102 121.4(5) . .
C104 C103 H103 119.3 . .
C102 C103 H103 119.3 . .
C105 C104 C103 117.6(5) . .
C105 C104 H104 121.2 . .
C103 C104 H104 121.2 . .
F105 C105 C104 117.6(5) . .
F105 C105 C106 118.0(5) . .
C104 C105 C106 124.4(5) . .
C107 C106 C105 116.0(5) . .
C107 C106 H106 122.0 . .
C105 C106 H106 122.0 . .
F107 C107 C106 117.9(5) . .
F107 C107 C102 118.4(5) . .
C106 C107 C102 123.7(5) . .
C113 C108 C109 118.3(5) . .
C113 C108 N101 117.7(5) . .
C109 C108 N101 123.7(5) . .
C108 C109 C110 118.1(5) . .
C108 C109 H109 121.0 . .
C110 C109 H109 121.0 . .
F110 C110 C111 117.5(5) . .
F110 C110 C109 118.1(4) . .
C111 C110 C109 124.4(5) . .
C110 C111 C112 115.2(5) . .
C110 C111 H111 122.4 . .
C112 C111 H111 122.4 . .
F112 C112 C113 118.4(5) . .
F112 C112 C111 118.9(5) . .
C113 C112 C111 122.6(5) . .
F113 C113 C112 118.0(5) . .
F113 C113 C108 120.6(5) . .
C112 C113 C108 121.4(5) . .
C201 N201 C208 118.8(4) . .
N201 C201 C202 122.5(5) . .
N201 C201 H201 118.7 . .
C202 C201 H201 118.7 . .
C207 C202 C203 115.8(5) . .
C207 C202 C201 122.8(5) . .
C203 C202 C201 121.3(5) . .
C204 C203 C202 121.6(5) . .
C204 C203 H203 119.2 . .
C202 C203 H203 119.2 . .
C203 C204 C205 118.6(5) . .
C203 C204 H204 120.7 . .
C205 C204 H204 120.7 . .
F205 C205 C204 119.7(5) . .
F205 C205 C206 116.7(5) . .
C204 C205 C206 123.5(5) . .
C207 C206 C205 115.6(5) . .
C207 C206 H206 122.2 . .
C205 C206 H206 122.2 . .
F207 C207 C206 117.7(5) . .
F207 C207 C202 117.5(5) . .
C206 C207 C202 124.8(5) . .
C213 C208 C209 116.4(5) . .
C213 C208 N201 119.0(5) . .
C209 C208 N201 124.3(5) . .
C210 C209 C208 119.8(5) . .
C210 C209 H209 120.1 . .
C208 C209 H209 120.1 . .
C211 C210 C209 123.9(5) . .
C211 C210 F210 117.2(5) . .
C209 C210 F210 118.9(5) . .
C210 C211 C212 115.9(5) . .
C210 C211 H211 122.0 . .
C212 C211 H211 122.0 . .
F212 C212 C213 118.5(5) . .
F212 C212 C211 119.5(5) . .
C213 C212 C211 122.1(5) . .
F213 C213 C212 118.9(5) . .
F213 C213 C208 119.3(5) . .
C212 C213 C208 121.8(5) . .
C301 N301 C308 118.1(4) . .
N301 C301 C302 121.6(5) . .
N301 C301 H301 119.2 . .
C302 C301 H301 119.2 . .
C307 C302 C303 117.3(5) . .
C307 C302 C301 120.9(5) . .
C303 C302 C301 121.8(5) . .
C304 C303 C302 121.3(5) . .
C304 C303 H303 119.4 . .
C302 C303 H303 119.4 . .
C303 C304 C305 118.1(5) . .
C303 C304 H304 120.9 . .
C305 C304 H304 120.9 . .
F305 C305 C306 118.3(5) . .
F305 C305 C304 118.0(5) . .
C306 C305 C304 123.6(5) . .
C307 C306 C305 115.7(5) . .
C307 C306 H306 122.1 . .
C305 C306 H306 122.1 . .
F307 C307 C306 117.4(5) . .
F307 C307 C302 118.6(5) . .
C306 C307 C302 124.0(5) . .
C313 C308 C309 117.6(5) . .
C313 C308 N301 118.2(5) . .
C309 C308 N301 124.1(4) . .
C310 C309 C308 119.6(5) . .
C310 C309 H309 120.2 . .
C308 C309 H309 120.2 . .
C309 C310 F310 118.3(5) . .
C309 C310 C311 124.3(5) . .
F310 C310 C311 117.4(5) . .
C310 C311 C312 115.0(5) . .
C310 C311 H311 122.5 . .
C312 C311 H311 122.5 . .
F312 C312 C313 118.1(5) . .
F312 C312 C311 118.8(5) . .
C313 C312 C311 123.2(5) . .
F313 C313 C312 119.4(5) . .
F313 C313 C308 120.1(5) . .
C312 C313 C308 120.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F105 C105 1.364(5) .
F107 C107 1.365(5) .
F110 C110 1.369(5) .
F112 C112 1.366(5) .
F113 C113 1.362(5) .
N101 C101 1.267(5) .
N101 C108 1.406(6) .
C101 C102 1.466(6) .
C101 H101 0.9500 .
C102 C107 1.386(6) .
C102 C103 1.401(6) .
C103 C104 1.378(7) .
C103 H103 0.9500 .
C104 C105 1.372(6) .
C104 H104 0.9500 .
C105 C106 1.369(6) .
C106 C107 1.371(6) .
C106 H106 0.9500 .
C108 C113 1.376(6) .
C108 C109 1.393(6) .
C109 C110 1.397(6) .
C109 H109 0.9500 .
C110 C111 1.375(6) .
C111 C112 1.378(6) .
C111 H111 0.9500 .
C112 C113 1.371(6) .
F205 C205 1.367(5) .
F207 C207 1.366(5) .
F210 C210 1.370(5) .
F212 C212 1.363(5) .
F213 C213 1.361(5) .
N201 C201 1.281(5) .
N201 C208 1.408(6) .
C201 C202 1.445(6) .
C201 H201 0.9500 .
C202 C207 1.382(6) .
C202 C203 1.412(6) .
C203 C204 1.362(6) .
C203 H203 0.9500 .
C204 C205 1.369(6) .
C204 H204 0.9500 .
C205 C206 1.380(6) .
C206 C207 1.368(6) .
C206 H206 0.9500 .
C208 C213 1.386(6) .
C208 C209 1.407(6) .
C209 C210 1.369(7) .
C209 H209 0.9500 .
C210 C211 1.370(6) .
C211 C212 1.376(6) .
C211 H211 0.9500 .
C212 C213 1.371(7) .
F305 C305 1.366(5) .
F307 C307 1.367(5) .
F310 C310 1.362(5) .
F312 C312 1.369(5) .
F313 C313 1.357(5) .
N301 C301 1.274(5) .
N301 C308 1.417(6) .
C301 C302 1.476(6) .
C301 H301 0.9500 .
C302 C307 1.387(6) .
C302 C303 1.389(6) .
C303 C304 1.370(6) .
C303 H303 0.9500 .
C304 C305 1.384(6) .
C304 H304 0.9500 .
C305 C306 1.374(6) .
C306 C307 1.371(6) .
C306 H306 0.9500 .
C308 C313 1.394(6) .
C308 C309 1.404(6) .
C309 C310 1.358(6) .
C309 H309 0.9500 .
C310 C311 1.387(6) .
C311 C312 1.381(6) .
C311 H311 0.9500 .
C312 C313 1.371(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C108 N101 C101 C102 177.5(4) . . . .
N101 C101 C102 C107 179.9(4) . . . .
N101 C101 C102 C103 2.7(7) . . . .
C107 C102 C103 C104 -0.4(7) . . . .
C101 C102 C103 C104 177.0(4) . . . .
C102 C103 C104 C105 0.6(7) . . . .
C103 C104 C105 F105 179.8(4) . . . .
C103 C104 C105 C106 -1.6(7) . . . .
F105 C105 C106 C107 -179.1(4) . . . .
C104 C105 C106 C107 2.3(7) . . . .
C105 C106 C107 F107 179.0(4) . . . .
C105 C106 C107 C102 -2.0(7) . . . .
C103 C102 C107 F107 -179.9(4) . . . .
C101 C102 C107 F107 2.7(7) . . . .
C103 C102 C107 C106 1.2(7) . . . .
C101 C102 C107 C106 -176.2(4) . . . .
C101 N101 C108 C113 144.4(4) . . . .
C101 N101 C108 C109 -41.0(7) . . . .
C113 C108 C109 C110 1.1(7) . . . .
N101 C108 C109 C110 -173.5(4) . . . .
C108 C109 C110 F110 178.2(4) . . . .
C108 C109 C110 C111 -0.7(7) . . . .
F110 C110 C111 C112 -179.2(4) . . . .
C109 C110 C111 C112 -0.3(7) . . . .
C110 C111 C112 F112 179.8(4) . . . .
C110 C111 C112 C113 0.9(7) . . . .
F112 C112 C113 F113 1.4(7) . . . .
C111 C112 C113 F113 -179.7(4) . . . .
F112 C112 C113 C108 -179.4(4) . . . .
C111 C112 C113 C108 -0.5(8) . . . .
C109 C108 C113 F113 178.6(4) . . . .
N101 C108 C113 F113 -6.5(7) . . . .
C109 C108 C113 C112 -0.6(7) . . . .
N101 C108 C113 C112 174.3(4) . . . .
C208 N201 C201 C202 177.6(4) . . . .
N201 C201 C202 C207 -178.3(4) . . . .
N201 C201 C202 C203 1.7(7) . . . .
C207 C202 C203 C204 -1.6(7) . . . .
C201 C202 C203 C204 178.3(4) . . . .
C202 C203 C204 C205 0.9(7) . . . .
C203 C204 C205 F205 -179.7(4) . . . .
C203 C204 C205 C206 1.4(7) . . . .
F205 C205 C206 C207 178.3(4) . . . .
C204 C205 C206 C207 -2.7(7) . . . .
C205 C206 C207 F207 -177.2(4) . . . .
C205 C206 C207 C202 1.8(7) . . . .
C203 C202 C207 F207 179.2(4) . . . .
C201 C202 C207 F207 -0.7(7) . . . .
C203 C202 C207 C206 0.2(7) . . . .
C201 C202 C207 C206 -179.8(4) . . . .
C201 N201 C208 C213 143.2(4) . . . .
C201 N201 C208 C209 -42.2(6) . . . .
C213 C208 C209 C210 -1.4(7) . . . .
N201 C208 C209 C210 -176.1(4) . . . .
C208 C209 C210 C211 0.7(7) . . . .
C208 C209 C210 F210 -179.5(4) . . . .
C209 C210 C211 C212 -0.2(7) . . . .
F210 C210 C211 C212 -180.0(4) . . . .
C210 C211 C212 F212 -179.0(4) . . . .
C210 C211 C212 C213 0.5(7) . . . .
F212 C212 C213 F213 0.3(7) . . . .
C211 C212 C213 F213 -179.3(4) . . . .
F212 C212 C213 C208 178.2(4) . . . .
C211 C212 C213 C208 -1.3(8) . . . .
C209 C208 C213 F213 179.7(4) . . . .
N201 C208 C213 F213 -5.3(7) . . . .
C209 C208 C213 C212 1.7(7) . . . .
N201 C208 C213 C212 176.7(4) . . . .
C308 N301 C301 C302 177.2(4) . . . .
N301 C301 C302 C307 177.6(4) . . . .
N301 C301 C302 C303 -0.6(7) . . . .
C307 C302 C303 C304 -1.0(7) . . . .
C301 C302 C303 C304 177.3(4) . . . .
C302 C303 C304 C305 1.1(7) . . . .
C303 C304 C305 F305 179.3(4) . . . .
C303 C304 C305 C306 -0.7(7) . . . .
F305 C305 C306 C307 -179.9(4) . . . .
C304 C305 C306 C307 0.2(7) . . . .
C305 C306 C307 F307 -179.2(4) . . . .
C305 C306 C307 C302 0.0(7) . . . .
C303 C302 C307 F307 179.6(4) . . . .
C301 C302 C307 F307 1.2(6) . . . .
C303 C302 C307 C306 0.5(7) . . . .
C301 C302 C307 C306 -177.9(4) . . . .
C301 N301 C308 C313 142.2(4) . . . .
C301 N301 C308 C309 -42.5(7) . . . .
C313 C308 C309 C310 -0.1(7) . . . .
N301 C308 C309 C310 -175.5(4) . . . .
C308 C309 C310 F310 179.2(4) . . . .
C308 C309 C310 C311 -0.8(7) . . . .
C309 C310 C311 C312 0.9(7) . . . .
F310 C310 C311 C312 -179.1(4) . . . .
C310 C311 C312 F312 -179.0(4) . . . .
C310 C311 C312 C313 -0.1(7) . . . .
F312 C312 C313 F313 0.2(7) . . . .
C311 C312 C313 F313 -178.7(4) . . . .
F312 C312 C313 C308 178.2(4) . . . .
C311 C312 C313 C308 -0.8(8) . . . .
C309 C308 C313 F313 178.8(4) . . . .
N301 C308 C313 F313 -5.5(6) . . . .
C309 C308 C313 C312 0.8(7) . . . .
N301 C308 C313 C312 176.5(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045571
