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#$Date: 2022-04-12 10:23:13 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105056.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_8105056
loop_
_publ_author_name
'Bo, Zhao'
'Yue, Zhong'
'Jiewei, Luo'
_publ_section_title
;
 The crystal structure of
 1-(2-(2-(imidazo[1,5-a]pyridine-4-ium)ethoxy)ethyl)-imidazo[1,5-a]pyridine-4-ium
 bis(hexafluorophosphate) --- acetonitrile (1/1), C18H20ON4F12P2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_page_last               199
_journal_paper_doi               10.1515/ncrs-2019-0572
_journal_volume                  235
_journal_year                    2019
_chemical_formula_sum            'C20 H23 F12 N5 O P2'
_chemical_formula_weight         639.37
_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
_cell_angle_alpha                107.741(14)
_cell_angle_beta                 100.379(15)
_cell_angle_gamma                92.869(14)
_cell_formula_units_Z            2
_cell_length_a                   9.393(8)
_cell_length_b                   10.894(10)
_cell_length_c                   13.716(12)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.98
_cell_volume                     1307(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 [2,3]'
_computing_structure_solution    'SHELXL-2014/7 [2,3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7070
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.975
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0012P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3424
_reflns_number_total             5041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0572_suppl.cif
_cod_data_source_block           A
_cod_original_cell_volume        1306.7(19)
_cod_database_code               8105056
_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   0.926
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_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_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
P1 P 0.98375(16) 0.63041(14) 0.23466(11) 0.0584(4) Uani 1 1 d . . . . .
P2 P 0.46505(16) 0.28564(16) 0.25893(12) 0.0612(4) Uani 1 1 d . . . . .
C1 C 0.2475(6) 0.8786(6) 0.5351(4) 0.0629(14) Uani 1 1 d . . . . .
H1A H 0.2429 0.8153 0.5674 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1795(6) 0.9846(6) 0.5638(4) 0.0638(15) Uani 1 1 d . . . . .
H2A H 0.1285 0.9953 0.6174 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1836(6) 1.0806(6) 0.5146(4) 0.0628(14) Uani 1 1 d . . . . .
H3A H 0.1349 1.1533 0.5359 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2572(6) 1.0680(5) 0.4372(4) 0.0577(13) Uani 1 1 d . . . . .
H4A H 0.2587 1.1312 0.4045 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3317(5) 0.9586(5) 0.4061(3) 0.0445(10) Uani 1 1 d . . . . .
C6 C 0.4161(5) 0.9168(5) 0.3336(4) 0.0532(12) Uani 1 1 d . . . . .
H6A H 0.4401 0.9596 0.2886 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4038(6) 0.7708(5) 0.4126(4) 0.0570(13) Uani 1 1 d . . . . .
H7A H 0.4177 0.6962 0.4310 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5481(6) 0.7222(6) 0.2722(4) 0.0698(16) Uani 1 1 d . . . . .
H8A H 0.5966 0.6664 0.3075 0.084 Uiso 1 1 calc R U . . .
H8B H 0.6223 0.7782 0.2606 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4575(7) 0.6411(6) 0.1694(4) 0.0687(16) Uani 1 1 d . . . . .
H9A H 0.5157 0.5806 0.1308 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3766 0.5917 0.1805 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3182(7) 0.6503(5) 0.0138(4) 0.0669(15) Uani 1 1 d . . . . .
H10A H 0.2409 0.5956 0.0235 0.080 Uiso 1 1 calc R U . . .
H10B H 0.3775 0.5949 -0.0281 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2538(6) 0.7404(6) -0.0418(4) 0.0656(15) Uani 1 1 d . . . . .
H11A H 0.3299 0.8050 -0.0401 0.079 Uiso 1 1 calc R U . . .
H11B H 0.2131 0.6916 -0.1144 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0005(6) 0.7586(5) -0.0179(4) 0.0599(13) Uani 1 1 d . . . . .
H12A H -0.0412 0.6805 -0.0686 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1587(6) 0.9222(5) 0.0839(4) 0.0540(12) Uani 1 1 d . . . . .
H13A H 0.2465 0.9747 0.1143 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0270(5) 0.9480(5) 0.1081(3) 0.0492(11) Uani 1 1 d . . . . .
C15 C -0.0254(7) 1.0511(6) 0.1782(4) 0.0637(15) Uani 1 1 d . . . . .
H15A H 0.0385 1.1219 0.2231 0.076 Uiso 1 1 calc R U . . .
C16 C -0.1679(7) 1.0460(7) 0.1797(5) 0.0745(18) Uani 1 1 d . . . . .
H16A H -0.2027 1.1145 0.2251 0.089 Uiso 1 1 calc R U . . .
C17 C -0.2655(7) 0.9389(8) 0.1136(5) 0.081(2) Uani 1 1 d . . . . .
H17A H -0.3636 0.9372 0.1168 0.098 Uiso 1 1 calc R U . . .
C18 C -0.2206(7) 0.8397(7) 0.0466(5) 0.0750(17) Uani 1 1 d . . . . .
H18A H -0.2862 0.7692 0.0033 0.090 Uiso 1 1 calc R U . . .
C20 C 0.9042(8) 0.6280(7) 0.5665(5) 0.0747(17) Uani 1 1 d . . . . .
F1 F 1.0479(9) 0.6627(6) 0.3484(4) 0.204(4) Uani 1 1 d . . . . .
F2 F 0.8493(7) 0.5653(9) 0.2505(7) 0.226(4) Uani 1 1 d . . . . .
F3 F 0.9191(9) 0.7599(6) 0.2546(6) 0.205(3) Uani 1 1 d . . . . .
F4 F 0.9248(10) 0.5974(6) 0.1186(4) 0.224(4) Uani 1 1 d . . . . .
F5 F 1.1098(7) 0.7115(7) 0.2189(5) 0.181(3) Uani 1 1 d . . . . .
F6 F 1.0356(11) 0.5017(6) 0.2133(6) 0.244(5) Uani 1 1 d . . . . .
F7 F 0.4714(7) 0.2580(6) 0.3636(4) 0.155(2) Uani 1 1 d . . . . .
F8 F 0.2977(5) 0.2583(6) 0.2331(5) 0.153(2) Uani 1 1 d . . . . .
F9 F 0.4601(6) 0.4319(4) 0.3194(4) 0.1268(17) Uani 1 1 d . . . . .
F10 F 0.6357(4) 0.3052(5) 0.2833(4) 0.1277(17) Uani 1 1 d . . . . .
F11 F 0.4714(6) 0.1394(4) 0.1975(5) 0.144(2) Uani 1 1 d . . . . .
F12 F 0.4669(6) 0.3174(6) 0.1571(4) 0.1410(19) Uani 1 1 d . . . . .
N1 N 0.3256(4) 0.8648(4) 0.4554(3) 0.0521(10) Uani 1 1 d . . . . .
N2 N 0.4579(4) 0.8025(4) 0.3393(3) 0.0511(10) Uani 1 1 d . . . . .
N3 N -0.0719(5) 0.8437(4) 0.0428(3) 0.0568(11) Uani 1 1 d . . . . .
N4 N 0.1389(5) 0.8058(4) 0.0075(3) 0.0526(10) Uani 1 1 d . . . . .
O1 O 0.4045(4) 0.7233(3) 0.1117(3) 0.0572(9) Uani 1 1 d . . . . .
C19 C 0.7867(9) 0.5302(8) 0.5119(7) 0.118(3) Uani 1 1 d . . . . .
H19A H 0.6968 0.5685 0.5101 0.177 Uiso 1 1 calc R U . . .
H19B H 0.7846 0.4663 0.5468 0.177 Uiso 1 1 calc R U . . .
H19C H 0.7991 0.4898 0.4417 0.177 Uiso 1 1 calc R U . . .
N5 N 0.9969(8) 0.7058(7) 0.6081(5) 0.105(2) 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'
P P 0.1023 0.0942 '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
F6 P1 F1 90.8(4) . .
F6 P1 F2 85.1(5) . .
F1 P1 F2 89.6(5) . .
F6 P1 F4 88.2(4) . .
F1 P1 F4 177.7(5) . .
F2 P1 F4 92.4(5) . .
F6 P1 F5 102.0(5) . .
F1 P1 F5 91.7(4) . .
F2 P1 F5 172.7(5) . .
F4 P1 F5 86.6(4) . .
F6 P1 F3 176.1(6) . .
F1 P1 F3 90.8(4) . .
F2 P1 F3 91.4(5) . .
F4 P1 F3 90.3(4) . .
F5 P1 F3 81.5(4) . .
F8 P2 F12 92.2(3) . .
F8 P2 F7 90.7(3) . .
F12 P2 F7 176.9(3) . .
F8 P2 F9 92.2(3) . .
F12 P2 F9 90.8(3) . .
F7 P2 F9 88.0(3) . .
F8 P2 F10 176.8(3) . .
F12 P2 F10 88.5(3) . .
F7 P2 F10 88.7(3) . .
F9 P2 F10 90.9(3) . .
F8 P2 F11 88.3(3) . .
F12 P2 F11 88.7(3) . .
F7 P2 F11 92.6(4) . .
F9 P2 F11 179.3(3) . .
F10 P2 F11 88.6(3) . .
C2 C1 N1 118.6(5) . .
C2 C1 H1A 120.7 . .
N1 C1 H1A 120.7 . .
C1 C2 C3 121.4(5) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C4 C3 C2 120.6(5) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 N1 106.4(4) . .
C6 C5 C4 134.7(5) . .
N1 C5 C4 118.9(4) . .
N2 C6 C5 107.5(4) . .
N2 C6 H6A 126.3 . .
C5 C6 H6A 126.3 . .
N2 C7 N1 108.3(5) . .
N2 C7 H7A 125.8 . .
N1 C7 H7A 125.8 . .
N2 C8 C9 111.3(4) . .
N2 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O1 C9 C8 109.0(5) . .
O1 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
O1 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
O1 C10 C11 109.5(5) . .
O1 C10 H10A 109.8 . .
C11 C10 H10A 109.8 . .
O1 C10 H10B 109.8 . .
C11 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
N4 C11 C10 111.2(4) . .
N4 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
N4 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N4 C12 N3 107.6(5) . .
N4 C12 H12A 126.2 . .
N3 C12 H12A 126.2 . .
N4 C13 C14 107.5(5) . .
N4 C13 H13A 126.2 . .
C14 C13 H13A 126.2 . .
C13 C14 N3 106.1(4) . .
C13 C14 C15 135.4(5) . .
N3 C14 C15 118.5(5) . .
C16 C15 C14 119.5(6) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C15 C16 C17 121.0(6) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C18 C17 C16 121.4(6) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 N3 118.6(6) . .
C17 C18 H18A 120.7 . .
N3 C18 H18A 120.7 . .
N5 C20 C19 178.8(9) . .
C7 N1 C5 107.9(4) . .
C7 N1 C1 131.1(5) . .
C5 N1 C1 120.9(4) . .
C7 N2 C6 109.9(4) . .
C7 N2 C8 125.0(5) . .
C6 N2 C8 125.1(4) . .
C12 N3 C14 108.7(4) . .
C12 N3 C18 130.2(5) . .
C14 N3 C18 121.0(5) . .
C12 N4 C13 110.0(4) . .
C12 N4 C11 124.3(5) . .
C13 N4 C11 125.6(5) . .
C10 O1 C9 110.8(4) . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F6 1.469(5) .
P1 F1 1.493(5) .
P1 F2 1.499(6) .
P1 F4 1.511(5) .
P1 F5 1.527(5) .
P1 F3 1.531(6) .
P2 F8 1.540(5) .
P2 F12 1.541(5) .
P2 F7 1.545(5) .
P2 F9 1.563(5) .
P2 F10 1.567(4) .
P2 F11 1.569(5) .
C1 C2 1.335(8) .
C1 N1 1.399(6) .
C1 H1A 0.9300 .
C2 C3 1.409(8) .
C2 H2A 0.9300 .
C3 C4 1.345(7) .
C3 H3A 0.9300 .
C4 C5 1.405(7) .
C4 H4A 0.9300 .
C5 C6 1.367(6) .
C5 N1 1.391(6) .
C6 N2 1.345(6) .
C6 H6A 0.9300 .
C7 N2 1.328(6) .
C7 N1 1.340(6) .
C7 H7A 0.9300 .
C8 N2 1.482(6) .
C8 C9 1.491(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O1 1.419(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O1 1.409(6) .
C10 C11 1.503(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N4 1.475(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.326(7) .
C12 N3 1.340(6) .
C12 H12A 0.9300 .
C13 N4 1.355(6) .
C13 C14 1.359(7) .
C13 H13A 0.9300 .
C14 N3 1.390(6) .
C14 C15 1.413(7) .
C15 C16 1.341(8) .
C15 H15A 0.9300 .
C16 C17 1.404(9) .
C16 H16A 0.9300 .
C17 C18 1.331(9) .
C17 H17A 0.9300 .
C18 N3 1.406(7) .
C18 H18A 0.9300 .
C20 N5 1.120(8) .
C20 C19 1.418(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 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
N1 C1 C2 C3 0.9(8) . . . .
C1 C2 C3 C4 -0.3(9) . . . .
C2 C3 C4 C5 -0.6(8) . . . .
C3 C4 C5 C6 -179.1(5) . . . .
C3 C4 C5 N1 1.0(7) . . . .
N1 C5 C6 N2 0.2(5) . . . .
C4 C5 C6 N2 -179.7(5) . . . .
N2 C8 C9 O1 67.6(6) . . . .
O1 C10 C11 N4 -71.8(6) . . . .
N4 C13 C14 N3 -0.5(5) . . . .
N4 C13 C14 C15 -179.2(5) . . . .
C13 C14 C15 C16 178.2(6) . . . .
N3 C14 C15 C16 -0.4(7) . . . .
C14 C15 C16 C17 1.0(9) . . . .
C15 C16 C17 C18 -0.8(10) . . . .
C16 C17 C18 N3 0.0(9) . . . .
N2 C7 N1 C5 0.1(6) . . . .
N2 C7 N1 C1 -179.7(5) . . . .
C6 C5 N1 C7 -0.2(5) . . . .
C4 C5 N1 C7 179.8(5) . . . .
C6 C5 N1 C1 179.7(4) . . . .
C4 C5 N1 C1 -0.4(7) . . . .
C2 C1 N1 C7 179.3(5) . . . .
C2 C1 N1 C5 -0.6(7) . . . .
N1 C7 N2 C6 0.1(6) . . . .
N1 C7 N2 C8 -178.6(4) . . . .
C5 C6 N2 C7 -0.2(6) . . . .
C5 C6 N2 C8 178.5(4) . . . .
C9 C8 N2 C7 95.9(6) . . . .
C9 C8 N2 C6 -82.5(7) . . . .
N4 C12 N3 C14 0.2(6) . . . .
N4 C12 N3 C18 179.8(5) . . . .
C13 C14 N3 C12 0.2(6) . . . .
C15 C14 N3 C12 179.1(5) . . . .
C13 C14 N3 C18 -179.4(5) . . . .
C15 C14 N3 C18 -0.5(7) . . . .
C17 C18 N3 C12 -178.8(6) . . . .
C17 C18 N3 C14 0.7(8) . . . .
N3 C12 N4 C13 -0.6(6) . . . .
N3 C12 N4 C11 179.9(4) . . . .
C14 C13 N4 C12 0.7(6) . . . .
C14 C13 N4 C11 -179.8(4) . . . .
C10 C11 N4 C12 -88.6(6) . . . .
C10 C11 N4 C13 92.0(6) . . . .
C11 C10 O1 C9 175.4(4) . . . .
C8 C9 O1 C10 180.0(4) . . . .
