#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:17:15 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265980 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242361.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_7242361
loop_
_publ_author_name
'Chunikhin, Sergey S.'
'Ershov, Oleg V.'
'Yatsenko, Alexandr V.'
'Tafeenko, Viktor A.'
'Dmitrieva, Natalia E.'
'Ievlev, Mikhail Yu.'
_publ_section_title
;
 Alkali metal salts of a tetracyanopyridine (TCPy) derivative: structure
 characterization and luminescence properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2816
_journal_page_last               2824
_journal_paper_doi               10.1039/D1CE00028D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C17 H12 Li N5 O2'
_chemical_formula_sum            'C17 H12 Li N5 O2'
_chemical_formula_weight         325.26
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-25 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.048(4)
_cell_angle_beta                 93.197(5)
_cell_angle_gamma                97.803(5)
_cell_formula_units_Z            4
_cell_length_a                   10.3684(5)
_cell_length_b                   11.7212(6)
_cell_length_c                   13.6653(7)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      5
_cell_volume                     1632.07(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'stadivari pilatus100k'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19184
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.187
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2848
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00028d2.cif
_cod_data_source_block           ss151_li
_cod_depositor_comments
'Adding full bibliography for 7242361--7242365.cif.'
_cod_database_code               7242361
_shelx_shelxl_version_number     2014/7
_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.
;
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
O1 O 0.6325(3) 0.11148(18) 0.57628(18) 0.0747(7) Uani 1 1 d D . . . .
O2 O 0.8870(2) 0.13032(18) 0.44139(19) 0.0657(6) Uani 1 1 d D . . . .
N1 N 1.1337(2) 0.70736(16) 0.73942(16) 0.0427(6) Uani 1 1 d . . . . .
N2 N 0.8641(3) 0.7059(2) 0.5782(2) 0.0594(7) Uani 1 1 d . . . . .
N3 N 0.8695(3) 0.3499(2) 0.5970(2) 0.0691(8) Uani 1 1 d . . . . .
N4 N 1.1087(3) 0.2926(2) 0.7420(2) 0.0700(8) Uani 1 1 d . . . . .
N5 N 1.3757(3) 0.4176(2) 0.9348(2) 0.0787(9) Uani 1 1 d . . . . .
Li1 Li 0.7611(5) 0.2128(4) 0.5182(4) 0.0576(13) Uani 1 1 d . . . . .
C2 C 1.0932(3) 0.5907(2) 0.72180(19) 0.0405(6) Uani 1 1 d . . . . .
C3 C 1.1584(3) 0.5150(2) 0.7730(2) 0.0433(7) Uani 1 1 d . . . . .
C4 C 1.2602(3) 0.5611(2) 0.8440(2) 0.0458(7) Uani 1 1 d . . . . .
C5 C 1.2981(3) 0.6802(2) 0.8655(2) 0.0457(7) Uani 1 1 d . . . . .
C6 C 1.2307(3) 0.7489(2) 0.8085(2) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.9838(3) 0.5555(2) 0.6521(2) 0.0451(7) Uani 1 1 d . . . . .
C8 C 1.1281(3) 0.3914(2) 0.7552(2) 0.0484(7) Uani 1 1 d . . . . .
C9 C 1.3255(3) 0.4823(2) 0.8953(2) 0.0533(8) Uani 1 1 d . . . . .
C10 C 1.4070(3) 0.7274(2) 0.9416(2) 0.0603(8) Uani 1 1 d . . . . .
H10A H 1.3747 0.7285 1.0061 0.090 Uiso 1 1 calc R U . . .
H10B H 1.4415 0.8048 0.9304 0.090 Uiso 1 1 calc R U . . .
H10C H 1.4748 0.6792 0.9370 0.090 Uiso 1 1 calc R U . . .
C11 C 1.2673(3) 0.8775(2) 0.8210(2) 0.0446(7) Uani 1 1 d . . . . .
C12 C 1.2525(3) 0.9424(2) 0.9090(2) 0.0609(9) Uani 1 1 d . . . . .
H12 H 1.2188 0.9060 0.9612 0.073 Uiso 1 1 calc R U . . .
C13 C 1.2878(4) 1.0619(3) 0.9195(3) 0.0757(11) Uani 1 1 d . . . . .
H13 H 1.2782 1.1053 0.9790 0.091 Uiso 1 1 calc R U . . .
C14 C 1.3368(4) 1.1164(3) 0.8428(3) 0.0699(10) Uani 1 1 d . . . . .
H14 H 1.3599 1.1965 0.8500 0.084 Uiso 1 1 calc R U . . .
C15 C 1.3512(3) 1.0532(2) 0.7565(3) 0.0652(9) Uani 1 1 d . . . . .
H15 H 1.3848 1.0900 0.7044 0.078 Uiso 1 1 calc R U . . .
C16 C 1.3164(3) 0.9343(2) 0.7451(2) 0.0530(8) Uani 1 1 d . . . . .
H16 H 1.3264 0.8920 0.6851 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9201(3) 0.6394(2) 0.6112(2) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.9237(3) 0.4413(2) 0.6227(2) 0.0509(7) Uani 1 1 d . . . . .
O1A O 0.8753(2) 0.88218(16) 0.42427(17) 0.0632(6) Uani 1 1 d D . . . .
O2A O 0.6209(2) 0.86438(17) 0.56729(17) 0.0578(6) Uani 1 1 d D . . . .
Li1A Li 0.7494(5) 0.7865(4) 0.4910(4) 0.0575(13) Uani 1 1 d . . . . .
N1A N 0.3730(2) 0.29564(16) 0.26875(16) 0.0430(6) Uani 1 1 d . . . . .
N2A N 0.6444(3) 0.2948(2) 0.43206(19) 0.0565(7) Uani 1 1 d . . . . .
N3A N 0.6429(3) 0.6501(2) 0.4108(2) 0.0675(8) Uani 1 1 d . . . . .
N4A N 0.4078(3) 0.7099(2) 0.2670(2) 0.0748(9) Uani 1 1 d . . . . .
N5A N 0.1315(3) 0.5872(2) 0.0757(2) 0.0811(9) Uani 1 1 d . . . . .
C2A C 0.4172(3) 0.4108(2) 0.28550(19) 0.0419(6) Uani 1 1 d . . . . .
C3A C 0.3509(3) 0.4882(2) 0.2364(2) 0.0444(7) Uani 1 1 d . . . . .
C4A C 0.2469(3) 0.4435(2) 0.1670(2) 0.0453(7) Uani 1 1 d . . . . .
C5A C 0.2048(3) 0.3252(2) 0.1470(2) 0.0450(7) Uani 1 1 d . . . . .
C6A C 0.2702(3) 0.2552(2) 0.2042(2) 0.0419(6) Uani 1 1 d . . . . .
C7A C 0.5289(3) 0.4444(2) 0.3536(2) 0.0454(7) Uani 1 1 d . . . . .
C8A C 0.3848(3) 0.6113(2) 0.2545(2) 0.0518(8) Uani 1 1 d . . . . .
C9A C 0.1826(3) 0.5234(2) 0.1155(2) 0.0549(8) Uani 1 1 d . . . . .
C10A C 0.0986(3) 0.2807(2) 0.0671(2) 0.0576(8) Uani 1 1 d . . . . .
H10D H 0.0174 0.3029 0.0871 0.086 Uiso 1 1 calc R U . . .
H10E H 0.0906 0.1977 0.0558 0.086 Uiso 1 1 calc R U . . .
H10F H 0.1202 0.3130 0.0074 0.086 Uiso 1 1 calc R U . . .
C11A C 0.2301(3) 0.1273(2) 0.1970(2) 0.0438(7) Uani 1 1 d . . . . .
C12A C 0.1016(3) 0.0807(2) 0.2036(2) 0.0565(8) Uani 1 1 d . . . . .
H12A H 0.0387 0.1297 0.2121 0.068 Uiso 1 1 calc R U . . .
C13A C 0.0652(4) -0.0382(3) 0.1978(3) 0.0688(10) Uani 1 1 d . . . . .
H13A H -0.0216 -0.0687 0.2026 0.083 Uiso 1 1 calc R U . . .
C14A C 0.1574(4) -0.1107(3) 0.1849(3) 0.0687(10) Uani 1 1 d . . . . .
H14A H 0.1331 -0.1905 0.1802 0.082 Uiso 1 1 calc R U . . .
C15A C 0.2863(4) -0.0655(2) 0.1788(2) 0.0619(9) Uani 1 1 d . . . . .
H15A H 0.3486 -0.1150 0.1700 0.074 Uiso 1 1 calc R U . . .
C16A C 0.3232(3) 0.0535(2) 0.1859(2) 0.0513(7) Uani 1 1 d . . . . .
H16A H 0.4105 0.0837 0.1831 0.062 Uiso 1 1 calc R U . . .
C17A C 0.5909(3) 0.3605(2) 0.3963(2) 0.0462(7) Uani 1 1 d . . . . .
C18A C 0.5888(3) 0.5593(2) 0.3840(2) 0.0512(7) Uani 1 1 d . . . . .
H20 H 0.658(3) 0.0479(17) 0.591(2) 0.061 Uiso 1 1 d D U . . .
H21 H 0.619(3) 0.147(2) 0.6329(13) 0.061 Uiso 1 1 d D U . . .
H20A H 0.866(3) 0.9505(14) 0.410(2) 0.061 Uiso 1 1 d D U . . .
H21A H 0.889(3) 0.847(2) 0.3679(13) 0.061 Uiso 1 1 d D U . . .
H30 H 0.9568(19) 0.134(3) 0.4794(19) 0.061 Uiso 1 1 d D U . . .
H31 H 0.890(3) 0.165(3) 0.3891(15) 0.061 Uiso 1 1 d D U . . .
H30A H 0.5481(17) 0.857(3) 0.532(2) 0.061 Uiso 1 1 d D U . . .
H31A H 0.625(3) 0.825(2) 0.6166(15) 0.061 Uiso 1 1 d D U . . .
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'
Li Li 0.0008 0.0003 '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
_geom_angle_publ_flag
Li1 O1 H20 115(2) . . ?
Li1 O1 H21 107(2) . . ?
H20 O1 H21 104(3) . . ?
Li1 O2 H30 107(2) . . ?
Li1 O2 H31 102(2) . . ?
H30 O2 H31 119(3) . . ?
C6 N1 C2 120.0(2) . . ?
C17 N2 Li1A 164.3(3) . . ?
C18 N3 Li1 163.5(3) . . ?
O1 Li1 N3 122.1(3) . . ?
O1 Li1 O2 114.1(2) . . ?
N3 Li1 O2 105.6(3) . . ?
O1 Li1 N2A 100.9(3) . . ?
N3 Li1 N2A 100.3(2) . . ?
O2 Li1 N2A 113.0(3) . . ?
O1 Li1 H21 20.8(5) . . ?
N3 Li1 H21 101.9(6) . . ?
O2 Li1 H21 129.9(7) . . ?
N2A Li1 H21 102.0(9) . . ?
O1 Li1 H31 128.0(8) . . ?
N3 Li1 H31 103.7(9) . . ?
O2 Li1 H31 21.2(5) . . ?
N2A Li1 H31 93.1(6) . . ?
H21 Li1 H31 147.3(9) . . ?
N1 C2 C3 119.3(2) . . ?
N1 C2 C7 115.9(2) . . ?
C3 C2 C7 124.8(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 C8 117.4(2) . . ?
C2 C3 C8 123.3(3) . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 C9 120.0(3) . . ?
C3 C4 C9 118.4(2) . . ?
C4 C5 C6 115.1(3) . . ?
C4 C5 C10 120.7(2) . . ?
C6 C5 C10 124.2(2) . . ?
N1 C6 C5 124.6(2) . . ?
N1 C6 C11 115.3(2) . . ?
C5 C6 C11 120.0(2) . . ?
C17 C7 C18 113.6(3) . . ?
C17 C7 C2 119.8(2) . . ?
C18 C7 C2 126.5(2) . . ?
N4 C8 C3 177.4(3) . . ?
N5 C9 C4 178.4(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.4(2) . . ?
C16 C11 C6 120.8(2) . . ?
C12 C11 C6 120.8(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.0(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N2 C17 C7 177.7(3) . . ?
N3 C18 C7 176.7(3) . . ?
Li1A O1A H20A 124(2) . . ?
Li1A O1A H21A 111(2) . . ?
H20A O1A H21A 103(3) . . ?
Li1A O2A H30A 110(2) . . ?
Li1A O2A H31A 96(2) . . ?
H30A O2A H31A 118(3) . . ?
O1A Li1A O2A 117.9(2) . . ?
O1A Li1A N3A 117.5(3) . . ?
O2A Li1A N3A 104.8(3) . . ?
O1A Li1A N2 102.7(3) . . ?
O2A Li1A N2 112.0(3) . . ?
N3A Li1A N2 100.7(2) . . ?
O1A Li1A H31A 133.1(8) . . ?
O2A Li1A H31A 22.2(4) . . ?
N3A Li1A H31A 103.2(9) . . ?
N2 Li1A H31A 90.9(6) . . ?
C6A N1A C2A 120.7(2) . . ?
C17A N2A Li1 165.9(3) . . ?
C18A N3A Li1A 163.8(3) . . ?
N1A C2A C3A 118.9(2) . . ?
N1A C2A C7A 116.3(2) . . ?
C3A C2A C7A 124.8(2) . . ?
C4A C3A C2A 119.2(2) . . ?
C4A C3A C8A 118.0(2) . . ?
C2A C3A C8A 122.8(3) . . ?
C5A C4A C3A 121.9(2) . . ?
C5A C4A C9A 119.6(3) . . ?
C3A C4A C9A 118.5(2) . . ?
C4A C5A C6A 115.1(3) . . ?
C4A C5A C10A 120.0(2) . . ?
C6A C5A C10A 124.9(2) . . ?
N1A C6A C5A 124.0(2) . . ?
N1A C6A C11A 114.3(2) . . ?
C5A C6A C11A 121.7(2) . . ?
C17A C7A C18A 113.5(3) . . ?
C17A C7A C2A 120.6(2) . . ?
C18A C7A C2A 125.9(2) . . ?
N4A C8A C3A 177.5(3) . . ?
N5A C9A C4A 179.3(4) . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A C16A 119.0(2) . . ?
C12A C11A C6A 121.2(3) . . ?
C16A C11A C6A 119.8(3) . . ?
C11A C12A C13A 120.8(3) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A H12A 119.6 . . ?
C14A C13A C12A 119.7(3) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C13A C14A C15A 120.2(3) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C16A 120.2(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A C15A 120.0(3) . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N2A C17A C7A 177.9(3) . . ?
N3A C18A C7A 176.4(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
O1 Li1 1.925(6) . ?
O1 H20 0.860(10) . ?
O1 H21 0.865(10) . ?
O2 Li1 2.005(6) . ?
O2 H30 0.860(10) . ?
O2 H31 0.861(10) . ?
N1 C6 1.342(3) . ?
N1 C2 1.366(3) . ?
N2 C17 1.148(3) . ?
N2 Li1A 2.027(6) . ?
N3 C18 1.150(3) . ?
N3 Li1 2.003(5) . ?
N4 C8 1.141(3) . ?
N5 C9 1.140(4) . ?
Li1 N2A 2.042(6) . ?
Li1 H21 2.33(3) . ?
Li1 H31 2.34(3) . ?
C2 C3 1.405(4) . ?
C2 C7 1.426(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.432(3) . ?
C4 C5 1.394(4) . ?
C4 C9 1.433(4) . ?
C5 C6 1.403(4) . ?
C5 C10 1.497(4) . ?
C6 C11 1.494(3) . ?
C7 C17 1.402(4) . ?
C7 C18 1.405(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.375(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O1A Li1A 1.935(6) . ?
O1A H20A 0.861(10) . ?
O1A H21A 0.866(10) . ?
O2A Li1A 1.996(6) . ?
O2A H30A 0.859(10) . ?
O2A H31A 0.856(10) . ?
Li1A N3A 1.998(5) . ?
Li1A H31A 2.25(3) . ?
N1A C6A 1.345(3) . ?
N1A C2A 1.356(3) . ?
N2A C17A 1.142(3) . ?
N3A C18A 1.147(3) . ?
N4A C8A 1.140(3) . ?
N5A C9A 1.138(4) . ?
C2A C3A 1.411(4) . ?
C2A C7A 1.428(4) . ?
C3A C4A 1.402(4) . ?
C3A C8A 1.430(4) . ?
C4A C5A 1.390(4) . ?
C4A C9A 1.440(4) . ?
C5A C6A 1.405(4) . ?
C5A C10A 1.505(4) . ?
C6A C11A 1.491(3) . ?
C7A C17A 1.405(4) . ?
C7A C18A 1.413(4) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A C12A 1.382(4) . ?
C11A C16A 1.385(4) . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.369(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.379(5) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.388(4) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
