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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234899.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_7234899
loop_
_publ_author_name
'Ling Chen'
'Shao-Yun Yin'
'Mei Pan'
'Kai Wu'
'Hai-Ping Wang'
'Ya-Nan Fan'
'Cheng-Yong Su'
_publ_section_title
;
 A naked eye colorimetric sensor for alcohol vapor discrimination and
 amplified spontaneous emission (ASE) from a highly fluorescent
 excited-state intramolecular proton transfer (ESIPT) molecule
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6962
_journal_page_last               6966
_journal_paper_doi               10.1039/C6TC01308B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C29 H17 F3 N2 O5, 2(C3 H7 N O)'
_chemical_formula_sum            'C35 H31 F3 N4 O7'
_chemical_formula_weight         676.64
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.150(3)
_cell_angle_beta                 86.739(3)
_cell_angle_gamma                66.714(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3694(3)
_cell_length_b                   12.9551(5)
_cell_length_c                   13.3347(5)
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1030
_cell_measurement_theta_min      3.2960
_cell_volume                     1642.03(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18599
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5491
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6962.cif
_cod_data_source_block           3
_cod_original_cell_volume        1642.03(10)
_cod_database_code               7234899
_olex2_refinement_description
;
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.64634(10) 0.09956(8) 0.33473(7) 0.0452(2) Uani 1 d . . .
O2 O 0.69810(11) 0.03043(9) 0.49095(7) 0.0483(3) Uani 1 d . . .
N3 N 1.13064(12) -0.05817(9) 0.14865(7) 0.0338(2) Uani 1 d . . .
O4 O 1.14593(11) -0.24636(10) 0.57140(7) 0.0528(3) Uani 1 d . . .
O5 O 1.32144(11) -0.31258(9) 0.45689(8) 0.0528(3) Uani 1 d . . .
C6 C 0.93373(14) -0.01126(10) 0.27185(9) 0.0334(3) Uani 1 d . . .
O7 O 1.55535(12) -0.14939(10) 0.45061(8) 0.0554(3) Uani 1 d . . .
N8 N 1.23487(12) -0.08842(10) -0.00234(8) 0.0379(2) Uani 1 d . . .
O9 O 1.34755(13) -0.29156(11) -0.06608(9) 0.0595(3) Uani 1 d . . .
C10 C 0.88070(13) -0.02587(10) 0.36751(9) 0.0329(3) Uani 1 d . . .
F11 F 1.07700(12) 0.38504(9) 0.37850(8) 0.0690(3) Uani 1 d . . .
C12 C 1.16056(14) -0.15317(10) 0.31292(9) 0.0339(3) Uani 1 d . . .
F13 F 0.94571(13) -0.38993(9) 0.15056(9) 0.0724(3) Uani 1 d . . .
C14 C 0.96829(14) -0.10263(10) 0.43585(9) 0.0333(3) Uani 1 d . . .
O15 O 0.68556(13) 0.38996(10) 0.30485(8) 0.0568(3) Uani 1 d . . .
C16 C 1.07283(14) -0.07535(10) 0.24586(9) 0.0324(3) Uani 1 d . . .
C17 C 0.72978(14) 0.04125(10) 0.39532(9) 0.0353(3) Uani 1 d . . .
C18 C 1.10743(13) -0.16677(10) 0.40844(9) 0.0331(3) Uani 1 d . . .
C19 C 1.23652(14) 0.00999(11) 0.03104(9) 0.0357(3) Uani 1 d . . .
F20 F 1.50817(14) 0.23482(11) -0.20971(9) 0.0808(4) Uani 1 d . . .
C21 C 1.14449(14) 0.12295(11) 0.19427(9) 0.0339(3) Uani 1 d . . .
C22 C 1.17153(14) -0.12825(11) 0.06912(9) 0.0350(3) Uani 1 d . . .
C23 C 1.20366(14) -0.25009(11) 0.48070(10) 0.0373(3) Uani 1 d . . .
C24 C 1.04724(17) -0.36514(13) 0.09892(11) 0.0474(3) Uani 1 d . . .
C25 C 1.30586(14) 0.07224(11) -0.03079(9) 0.0370(3) Uani 1 d . . .
C26 C 1.34590(15) 0.04242(13) -0.13062(10) 0.0426(3) Uani 1 d . . .
C27 C 1.17152(14) 0.03084(11) 0.12497(9) 0.0340(3) Uani 1 d . . .
C28 C 1.15657(14) -0.23528(11) 0.05986(9) 0.0363(3) Uani 1 d . . .
C29 C 1.05379(16) -0.26283(12) 0.11301(10) 0.0419(3) Uani 1 d . . .
C30 C 1.21929(15) 0.10546(12) 0.28156(10) 0.0397(3) Uani 1 d . . .
C31 C 1.02361(17) 0.31894(13) 0.23256(12) 0.0475(3) Uani 1 d . . .
N32 N 0.46866(14) 0.42396(11) 0.25165(9) 0.0494(3) Uani 1 d . . .
C33 C 1.04665(16) 0.23005(12) 0.17126(10) 0.0424(3) Uani 1 d . . .
C34 C 1.19716(17) 0.19385(13) 0.34385(10) 0.0448(3) Uani 1 d . . .
C35 C 1.09973(17) 0.29792(13) 0.31743(11) 0.0457(3) Uani 1 d . . .
C36 C 1.41304(17) 0.09743(15) -0.19140(11) 0.0502(4) Uani 1 d . . .
C37 C 1.24837(15) -0.31302(12) -0.00889(10) 0.0425(3) Uani 1 d . . .
C38 C 1.23816(17) -0.41586(13) -0.02007(12) 0.0489(3) Uani 1 d . . .
C39 C 1.13808(18) -0.44276(13) 0.03410(12) 0.0499(4) Uani 1 d . . .
C40 C 1.44055(17) 0.18097(14) -0.15121(12) 0.0527(4) Uani 1 d . . .
N41 N 1.69579(16) -0.33437(12) 0.44612(11) 0.0589(4) Uani 1 d . . .
C42 C 1.33711(17) 0.15781(13) 0.00686(11) 0.0465(3) Uani 1 d . . .
C43 C 0.59264(17) 0.35853(13) 0.28472(11) 0.0469(3) Uani 1 d . . .
C44 C 1.58129(17) -0.24864(14) 0.47314(12) 0.0506(4) Uani 1 d . . .
C45 C 1.40446(18) 0.21318(15) -0.05343(13) 0.0538(4) Uani 1 d . . .
C46 C 0.4323(3) 0.54277(17) 0.2335(2) 0.0744(6) Uani 1 d . . .
C47 C 1.7138(3) -0.44906(18) 0.4785(2) 0.0954(8) Uani 1 d . . .
H47A H 1.6314 -0.4469 0.5166 0.143 Uiso 1 calc . . GR
H47B H 1.7941 -0.4813 0.5195 0.143 Uiso 1 calc . . GR
H47C H 1.7277 -0.4939 0.4206 0.143 Uiso 1 calc . . GR
C48 C 0.3718(3) 0.3760(3) 0.2225(2) 0.0857(7) Uani 1 d . . .
C49 C 1.8044(3) -0.3177(2) 0.38318(19) 0.1034(10) Uani 1 d . . .
H49A H 1.8076 -0.3474 0.3181 0.155 Uiso 1 calc . . GR
H49B H 1.8935 -0.3557 0.4134 0.155 Uiso 1 calc . . GR
H49C H 1.7843 -0.2387 0.3762 0.155 Uiso 1 calc . . GR
H12 H 1.2594(18) -0.1969(14) 0.2927(12) 0.041(4) Uiso 1 d . . .
H14 H 0.9329(17) -0.1108(13) 0.4980(13) 0.042(4) Uiso 1 d . . .
H6 H 0.8733(17) 0.0434(14) 0.2251(12) 0.043(4) Uiso 1 d . . .
H33 H 0.996(2) 0.2435(16) 0.1099(15) 0.060(5) Uiso 1 d . . .
H29 H 0.9838(19) -0.2098(15) 0.1575(14) 0.052(5) Uiso 1 d . . .
H26 H 1.3258(17) -0.0179(14) -0.1589(12) 0.043(4) Uiso 1 d . . .
H30 H 1.2902(18) 0.0299(15) 0.2971(12) 0.046(4) Uiso 1 d . . .
H42 H 1.313(2) 0.1787(16) 0.0773(15) 0.058(5) Uiso 1 d . . .
H34 H 1.248(2) 0.1844(16) 0.4062(14) 0.058(5) Uiso 1 d . . .
H31 H 0.958(2) 0.3876(17) 0.2152(15) 0.063(5) Uiso 1 d . . .
H39 H 1.129(2) -0.5144(17) 0.0290(14) 0.062(5) Uiso 1 d . . .
H43 H 0.606(2) 0.2794(17) 0.2946(14) 0.062(5) Uiso 1 d . . .
H36 H 1.438(2) 0.0765(17) -0.2582(16) 0.069(6) Uiso 1 d . . .
H45 H 1.430(2) 0.2730(18) -0.0224(16) 0.073(6) Uiso 1 d . . .
H38 H 1.3054(19) -0.4695(16) -0.0670(14) 0.055(5) Uiso 1 d . . .
H44 H 1.515(2) -0.268(2) 0.5128(18) 0.083(7) Uiso 1 d . . .
H4 H 1.213(3) -0.302(2) 0.6151(19) 0.094(8) Uiso 1 d . . .
H2 H 0.600(3) 0.076(2) 0.5050(18) 0.087(7) Uiso 1 d . . .
H46A H 0.501(3) 0.565(2) 0.257(2) 0.098(9) Uiso 1 d . . .
H9 H 1.332(2) -0.216(2) -0.0596(17) 0.078(7) Uiso 1 d . . .
H48A H 0.411(3) 0.294(3) 0.248(2) 0.120(10) Uiso 1 d . . .
H46B H 0.427(3) 0.560(3) 0.164(3) 0.119(10) Uiso 1 d . . .
H48B H 0.358(4) 0.385(3) 0.146(3) 0.140(12) Uiso 1 d . . .
H48C H 0.283(3) 0.422(3) 0.259(2) 0.111(10) Uiso 1 d . . .
H46C H 0.340(4) 0.585(3) 0.255(3) 0.146(13) Uiso 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C17 O2 H2 109.8(14) . .
C22 N3 C16 128.56(10) . .
C22 N3 C27 107.43(10) . .
C27 N3 C16 123.55(10) . .
C23 O4 H4 109.4(15) . .
C10 C6 H6 119.7(9) . .
C16 C6 C10 119.14(11) . .
C16 C6 H6 121.2(9) . .
C22 N8 C19 107.42(10) . .
C37 O9 H9 108.1(14) . .
C6 C10 C17 119.42(11) . .
C14 C10 C6 119.85(12) . .
C14 C10 C17 120.73(11) . .
C16 C12 C18 119.13(12) . .
C16 C12 H12 119.8(9) . .
C18 C12 H12 121.1(9) . .
C10 C14 H14 119.0(10) . .
C18 C14 C10 120.31(11) . .
C18 C14 H14 120.6(10) . .
C6 C16 N3 119.78(11) . .
C6 C16 C12 121.49(11) . .
C12 C16 N3 118.68(11) . .
O1 C17 O2 124.20(12) . .
O1 C17 C10 122.67(11) . .
O2 C17 C10 113.13(11) . .
C12 C18 C23 118.67(11) . .
C14 C18 C12 120.07(11) . .
C14 C18 C23 121.26(11) . .
N8 C19 C25 120.30(11) . .
C27 C19 N8 109.17(11) . .
C27 C19 C25 130.49(12) . .
C30 C21 C27 121.03(12) . .
C33 C21 C27 119.93(11) . .
C33 C21 C30 119.00(12) . .
N3 C22 C28 127.93(11) . .
N8 C22 N3 110.18(11) . .
N8 C22 C28 121.86(11) . .
O4 C23 C18 112.85(11) . .
O5 C23 O4 124.47(12) . .
O5 C23 C18 122.68(12) . .
F13 C24 C29 118.55(14) . .
F13 C24 C39 118.67(13) . .
C39 C24 C29 122.78(15) . .
C26 C25 C19 118.89(12) . .
C42 C25 C19 122.75(12) . .
C42 C25 C26 118.34(13) . .
C25 C26 H26 120.0(10) . .
C36 C26 C25 121.06(14) . .
C36 C26 H26 118.9(10) . .
N3 C27 C21 122.34(10) . .
C19 C27 N3 105.80(11) . .
C19 C27 C21 131.86(11) . .
C29 C28 C22 123.55(12) . .
C29 C28 C37 118.42(12) . .
C37 C28 C22 118.00(12) . .
C24 C29 C28 119.43(14) . .
C24 C29 H29 119.1(10) . .
C28 C29 H29 121.4(10) . .
C21 C30 H30 119.0(10) . .
C34 C30 C21 120.46(13) . .
C34 C30 H30 120.5(10) . .
C33 C31 H31 118.4(13) . .
C35 C31 C33 117.82(14) . .
C35 C31 H31 123.8(13) . .
C43 N32 C46 120.71(17) . .
C43 N32 C48 120.36(17) . .
C46 N32 C48 118.61(18) . .
C21 C33 H33 119.6(12) . .
C31 C33 C21 121.17(13) . .
C31 C33 H33 119.2(12) . .
C30 C34 H34 122.6(11) . .
C35 C34 C30 118.15(13) . .
C35 C34 H34 119.2(11) . .
F11 C35 C31 118.13(14) . .
F11 C35 C34 118.48(13) . .
C34 C35 C31 123.39(13) . .
C26 C36 H36 119.6(13) . .
C40 C36 C26 118.36(14) . .
C40 C36 H36 122.1(13) . .
O9 C37 C28 122.38(13) . .
O9 C37 C38 117.63(13) . .
C38 C37 C28 120.00(14) . .
C37 C38 H38 118.3(11) . .
C39 C38 C37 120.96(14) . .
C39 C38 H38 120.7(11) . .
C24 C39 C38 118.39(14) . .
C24 C39 H39 118.6(12) . .
C38 C39 H39 123.0(12) . .
F20 C40 C36 119.01(15) . .
F20 C40 C45 117.96(15) . .
C36 C40 C45 123.03(14) . .
C44 N41 C47 120.08(19) . .
C44 N41 C49 120.75(17) . .
C49 N41 C47 119.17(19) . .
C25 C42 H42 120.2(11) . .
C45 C42 C25 120.95(14) . .
C45 C42 H42 118.8(11) . .
O15 C43 N32 125.35(15) . .
O15 C43 H43 120.9(11) . .
N32 C43 H43 113.7(11) . .
O7 C44 N41 125.57(16) . .
O7 C44 H44 119.8(14) . .
N41 C44 H44 114.6(14) . .
C40 C45 C42 118.26(15) . .
C40 C45 H45 122.8(12) . .
C42 C45 H45 118.8(12) . .
N32 C46 H46A 111.5(17) . .
N32 C46 H46B 110(2) . .
N32 C46 H46C 111(2) . .
H46A C46 H46B 107(2) . .
H46A C46 H46C 116(3) . .
H46B C46 H46C 101(3) . .
N41 C47 H47A 109.5 . .
N41 C47 H47B 109.5 . .
N41 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N32 C48 H48A 106.4(18) . .
N32 C48 H48B 111(2) . .
N32 C48 H48C 102.8(18) . .
H48A C48 H48B 113(3) . .
H48A C48 H48C 112(2) . .
H48B C48 H48C 110(3) . .
N41 C49 H49A 109.5 . .
N41 C49 H49B 109.5 . .
N41 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.2141(16) .
O2 C17 1.3134(16) .
O2 H2 0.97(3) .
N3 C16 1.4414(15) .
N3 C22 1.3671(16) .
N3 C27 1.3943(16) .
O4 C23 1.3130(16) .
O4 H4 0.97(3) .
O5 C23 1.2031(17) .
C6 C10 1.3943(17) .
C6 C16 1.3837(18) .
C6 H6 0.965(17) .
O7 C44 1.230(2) .
N8 C19 1.3778(17) .
N8 C22 1.3242(16) .
O9 C37 1.3536(18) .
O9 H9 0.93(2) .
C10 C14 1.3907(17) .
C10 C17 1.4943(18) .
F11 C35 1.3608(16) .
C12 C16 1.3861(18) .
C12 C18 1.3899(17) .
C12 H12 0.984(17) .
F13 C24 1.3597(18) .
C14 C18 1.3885(18) .
C14 H14 0.906(17) .
O15 C43 1.231(2) .
C18 C23 1.4979(17) .
C19 C25 1.4738(17) .
C19 C27 1.3747(17) .
F20 C40 1.3628(16) .
C21 C27 1.4738(17) .
C21 C30 1.3948(18) .
C21 C33 1.3888(19) .
C22 C28 1.4667(18) .
C24 C29 1.376(2) .
C24 C39 1.375(2) .
C25 C26 1.3983(19) .
C25 C42 1.394(2) .
C26 C36 1.386(2) .
C26 H26 0.981(17) .
C28 C29 1.3983(19) .
C28 C37 1.4126(19) .
C29 H29 0.974(19) .
C30 C34 1.385(2) .
C30 H30 0.985(17) .
C31 C33 1.380(2) .
C31 C35 1.371(2) .
C31 H31 0.91(2) .
N32 C43 1.316(2) .
N32 C46 1.444(2) .
N32 C48 1.452(3) .
C33 H33 0.97(2) .
C34 C35 1.371(2) .
C34 H34 0.986(19) .
C36 C40 1.363(2) .
C36 H36 0.94(2) .
C37 C38 1.393(2) .
C38 C39 1.377(2) .
C38 H38 0.985(19) .
C39 H39 0.97(2) .
C40 C45 1.375(2) .
N41 C44 1.312(2) .
N41 C47 1.468(3) .
N41 C49 1.445(3) .
C42 C45 1.387(2) .
C42 H42 0.981(19) .
C43 H43 0.98(2) .
C44 H44 0.95(2) .
C45 H45 1.02(2) .
C46 H46A 0.94(3) .
C46 H46B 0.94(3) .
C46 H46C 0.93(4) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 1.02(3) .
C48 H48B 1.03(4) .
C48 H48C 0.99(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
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
N3 C22 C28 C29 25.1(2) . . . .
N3 C22 C28 C37 -156.93(13) . . . .
C6 C10 C14 C18 -1.58(18) . . . .
C6 C10 C17 O1 8.30(19) . . . .
C6 C10 C17 O2 -171.61(11) . . . .
N8 C19 C25 C26 12.02(19) . . . .
N8 C19 C25 C42 -166.07(13) . . . .
N8 C19 C27 N3 0.38(14) . . . .
N8 C19 C27 C21 179.97(13) . . . .
N8 C22 C28 C29 -157.41(13) . . . .
N8 C22 C28 C37 20.55(19) . . . .
O9 C37 C38 C39 -178.74(14) . . . .
C10 C6 C16 N3 -177.62(10) . . . .
C10 C6 C16 C12 -0.33(18) . . . .
C10 C14 C18 C12 1.09(19) . . . .
C10 C14 C18 C23 -179.90(11) . . . .
C12 C18 C23 O4 172.92(12) . . . .
C12 C18 C23 O5 -6.6(2) . . . .
F13 C24 C29 C28 -179.37(13) . . . .
F13 C24 C39 C38 178.21(14) . . . .
C14 C10 C17 O1 -171.57(12) . . . .
C14 C10 C17 O2 8.51(17) . . . .
C14 C18 C23 O4 -6.10(18) . . . .
C14 C18 C23 O5 174.38(13) . . . .
C16 N3 C22 N8 -172.43(12) . . . .
C16 N3 C22 C28 5.3(2) . . . .
C16 N3 C27 C19 172.64(11) . . . .
C16 N3 C27 C21 -7.01(19) . . . .
C16 C6 C10 C14 1.20(18) . . . .
C16 C6 C10 C17 -178.68(11) . . . .
C16 C12 C18 C14 -0.22(18) . . . .
C16 C12 C18 C23 -179.25(11) . . . .
C17 C10 C14 C18 178.29(11) . . . .
C18 C12 C16 N3 177.16(11) . . . .
C18 C12 C16 C6 -0.16(18) . . . .
C19 N8 C22 N3 0.33(15) . . . .
C19 N8 C22 C28 -177.55(12) . . . .
C19 C25 C26 C36 -179.16(14) . . . .
C19 C25 C42 C45 178.99(14) . . . .
F20 C40 C45 C42 -179.25(16) . . . .
C21 C30 C34 C35 0.4(2) . . . .
C22 N3 C16 C6 -110.73(15) . . . .
C22 N3 C16 C12 71.91(17) . . . .
C22 N3 C27 C19 -0.18(14) . . . .
C22 N3 C27 C21 -179.82(12) . . . .
C22 N8 C19 C25 177.47(12) . . . .
C22 N8 C19 C27 -0.44(15) . . . .
C22 C28 C29 C24 179.57(13) . . . .
C22 C28 C37 O9 -0.5(2) . . . .
C22 C28 C37 C38 179.89(13) . . . .
C25 C19 C27 N3 -177.25(13) . . . .
C25 C19 C27 C21 2.3(2) . . . .
C25 C26 C36 C40 0.6(2) . . . .
C25 C42 C45 C40 -0.4(3) . . . .
C26 C25 C42 C45 0.9(2) . . . .
C26 C36 C40 F20 179.15(15) . . . .
C26 C36 C40 C45 -0.2(3) . . . .
C27 N3 C16 C6 78.05(16) . . . .
C27 N3 C16 C12 -99.31(14) . . . .
C27 N3 C22 N8 -0.10(14) . . . .
C27 N3 C22 C28 177.62(13) . . . .
C27 C19 C25 C26 -170.58(14) . . . .
C27 C19 C25 C42 11.3(2) . . . .
C27 C21 C30 C34 177.21(12) . . . .
C27 C21 C33 C31 -177.17(13) . . . .
C28 C37 C38 C39 0.9(2) . . . .
C29 C24 C39 C38 -1.1(2) . . . .
C29 C28 C37 O9 177.59(13) . . . .
C29 C28 C37 C38 -2.0(2) . . . .
C30 C21 C27 N3 71.95(17) . . . .
C30 C21 C27 C19 -107.59(17) . . . .
C30 C21 C33 C31 0.6(2) . . . .
C30 C34 C35 F11 179.71(13) . . . .
C30 C34 C35 C31 -0.2(2) . . . .
C33 C21 C27 N3 -110.28(15) . . . .
C33 C21 C27 C19 70.2(2) . . . .
C33 C21 C30 C34 -0.6(2) . . . .
C33 C31 C35 F11 -179.65(13) . . . .
C33 C31 C35 C34 0.3(2) . . . .
C35 C31 C33 C21 -0.5(2) . . . .
C36 C40 C45 C42 0.1(3) . . . .
C37 C28 C29 C24 1.6(2) . . . .
C37 C38 C39 C24 0.7(2) . . . .
C39 C24 C29 C28 -0.1(2) . . . .
C42 C25 C26 C36 -1.0(2) . . . .
C46 N32 C43 O15 1.5(3) . . . .
C47 N41 C44 O7 179.83(18) . . . .
C48 N32 C43 O15 174.9(2) . . . .
C49 N41 C44 O7 -1.1(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339110
