#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:11:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/75/7057500.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_7057500
loop_
_publ_author_name
'Paúrová, Monika'
'David, Tomáš'
'Císařová, Ivana'
'Lubal, Přemysl'
'Hermann, Petr'
'Kotek, Jan'
_publ_section_title
;
 Optimization of the selectivity and rate of copper radioisotope
 complexation: formation and dissociation kinetic studies of
 1,4,8-trimethylcyclam-based ligands with different coordinating pendant
 arms
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11908
_journal_paper_doi               10.1039/C8NJ00419F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C17 H37 Cu Li N4 O5 P, N O3, 2(H2 O)'
_chemical_formula_sum            'C17 H41 Cu Li N5 O10 P'
_chemical_formula_weight         577.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.9120(10)
_cell_angle_beta                 101.0600(10)
_cell_angle_gamma                102.5430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0138(2)
_cell_length_b                   8.3802(2)
_cell_length_c                   19.8594(5)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5440
_cell_measurement_theta_min      2.5015
_cell_volume                     1271.73(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0175
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0255
_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)+(0.0370P)²+0.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5385
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00419f2.cif
_cod_data_source_block           cul7
_cod_depositor_comments
'Adding full bibliography for 7057498--7057501.cif.'
_cod_database_code               7057500
_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.
;
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.862
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
Cu1 Cu 0.50103(2) 0.34528(2) 0.19791(2) 0.01280(6) Uani 1 1 d . .
N1 N 0.43563(14) 0.42432(14) 0.28969(6) 0.0145(2) Uani 1 1 d . .
C2 C 0.26493(17) 0.31122(18) 0.29210(7) 0.0178(3) Uani 1 1 d . .
H21 H 0.2028 0.3648 0.3218 0.021 Uiso 1 1 calc R U
H22 H 0.2859 0.2096 0.3120 0.021 Uiso 1 1 calc R U
C3 C 0.15401(18) 0.26895(19) 0.21990(7) 0.0190(3) Uani 1 1 d . .
H31 H 0.0423 0.1917 0.2212 0.023 Uiso 1 1 calc R U
H32 H 0.1270 0.3698 0.2012 0.023 Uiso 1 1 calc R U
N4 N 0.24881(15) 0.19281(14) 0.17462(6) 0.0161(2) Uani 1 1 d . .
C5 C 0.15527(19) 0.19182(19) 0.10188(7) 0.0214(3) Uani 1 1 d . .
H51 H 0.1377 0.3034 0.0944 0.026 Uiso 1 1 calc R U
H52 H 0.0384 0.1165 0.0951 0.026 Uiso 1 1 calc R U
C6 C 0.24872(19) 0.13991(19) 0.04787(7) 0.0221(3) Uani 1 1 d . .
H61 H 0.1696 0.1261 0.0020 0.027 Uiso 1 1 calc R U
H62 H 0.2744 0.0319 0.0573 0.027 Uiso 1 1 calc R U
C7 C 0.41808(19) 0.26086(19) 0.04551(7) 0.0217(3) Uani 1 1 d . .
H71 H 0.4577 0.2300 0.0035 0.026 Uiso 1 1 calc R U
H72 H 0.3941 0.3713 0.0414 0.026 Uiso 1 1 calc R U
N8 N 0.56365(15) 0.27096(15) 0.10652(6) 0.0173(2) Uani 1 1 d . .
C9 C 0.7161(2) 0.4025(2) 0.09788(8) 0.0234(3) Uani 1 1 d . .
H91 H 0.7236 0.4008 0.0487 0.028 Uiso 1 1 calc R U
H92 H 0.8258 0.3818 0.1245 0.028 Uiso 1 1 calc R U
C10 C 0.6941(2) 0.56786(19) 0.12284(8) 0.0239(3) Uani 1 1 d . .
H101 H 0.7962 0.6543 0.1184 0.029 Uiso 1 1 calc R U
H102 H 0.5881 0.5916 0.0944 0.029 Uiso 1 1 calc R U
N11 N 0.67789(16) 0.56795(15) 0.19633(6) 0.0177(2) Uani 1 1 d . .
C12 C 0.6153(2) 0.71673(18) 0.21418(8) 0.0233(3) Uani 1 1 d . .
H121 H 0.5105 0.7198 0.1790 0.028 Uiso 1 1 calc R U
H122 H 0.7070 0.8154 0.2117 0.028 Uiso 1 1 calc R U
C13 C 0.5700(2) 0.72640(18) 0.28454(8) 0.0227(3) Uani 1 1 d . .
H131 H 0.5482 0.8362 0.2943 0.027 Uiso 1 1 calc R U
H132 H 0.6719 0.7156 0.3196 0.027 Uiso 1 1 calc R U
C14 C 0.41174(19) 0.59679(17) 0.29209(8) 0.0199(3) Uani 1 1 d . .
H141 H 0.3805 0.6236 0.3365 0.024 Uiso 1 1 calc R U
H142 H 0.3121 0.6023 0.2548 0.024 Uiso 1 1 calc R U
C20 C 0.56859(17) 0.40486(17) 0.35069(7) 0.0152(3) Uani 1 1 d . .
H201 H 0.5171 0.4001 0.3923 0.018 Uiso 1 1 calc R U
H202 H 0.6697 0.5006 0.3587 0.018 Uiso 1 1 calc R U
P1 P 0.64186(4) 0.21603(4) 0.33575(2) 0.01290(8) Uani 1 1 d . .
O11 O 0.65469(13) 0.20643(12) 0.26073(5) 0.0170(2) Uani 1 1 d . .
O12 O 0.52329(13) 0.07347(12) 0.35810(5) 0.0184(2) Uani 1 1 d . .
C21 C 0.85741(17) 0.24964(17) 0.38996(7) 0.0171(3) Uani 1 1 d . .
H211 H 0.9388 0.3380 0.3734 0.021 Uiso 1 1 calc R U
H212 H 0.8532 0.2849 0.4378 0.021 Uiso 1 1 calc R U
C22 C 0.92338(18) 0.09204(18) 0.38871(8) 0.0214(3) Uani 1 1 d . .
H221 H 0.8417 0.0062 0.4065 0.026 Uiso 1 1 calc R U
H222 H 0.9191 0.0550 0.3401 0.026 Uiso 1 1 calc R U
C23 C 1.10697(18) 0.10361(17) 0.42972(7) 0.0174(3) Uani 1 1 d . .
O231 O 1.17804(13) 0.22307(13) 0.47518(5) 0.0217(2) Uani 1 1 d . .
O232 O 1.17888(13) -0.00986(12) 0.41661(6) 0.0214(2) Uani 1 1 d . .
C30 C 0.24655(19) 0.02143(18) 0.19120(8) 0.0214(3) Uani 1 1 d . .
H301 H 0.3023 0.0221 0.2397 0.032 Uiso 1 1 calc R U
H302 H 0.3104 -0.0284 0.1618 0.032 Uiso 1 1 calc R U
H303 H 0.1254 -0.0424 0.1831 0.032 Uiso 1 1 calc R U
C40 C 0.6209(2) 0.11399(19) 0.10717(8) 0.0220(3) Uani 1 1 d . .
H401 H 0.5207 0.0229 0.1071 0.033 Uiso 1 1 calc R U
H402 H 0.7109 0.1176 0.1487 0.033 Uiso 1 1 calc R U
H403 H 0.6689 0.0977 0.0662 0.033 Uiso 1 1 calc R U
C50 C 0.85217(19) 0.57558(19) 0.24057(8) 0.0222(3) Uani 1 1 d . .
H501 H 0.8872 0.4726 0.2322 0.033 Uiso 1 1 calc R U
H502 H 0.8459 0.5919 0.2891 0.033 Uiso 1 1 calc R U
H503 H 0.9383 0.6673 0.2295 0.033 Uiso 1 1 calc R U
N1N N 0.16738(17) 0.67340(16) 0.08299(6) 0.0227(3) Uani 1 1 d . .
O1N O 0.1468(2) 0.59839(18) 0.13363(7) 0.0473(4) Uani 1 1 d . .
O2N O 0.31315(17) 0.7202(2) 0.06853(7) 0.0452(4) Uani 1 1 d . .
O3N O 0.0411(2) 0.7134(2) 0.04732(9) 0.0562(4) Uani 1 1 d . .
Li1 Li 0.4293(3) 0.0057(3) 0.43216(13) 0.0186(5) Uani 1 1 d . .
O1W O 0.49783(15) -0.17216(13) 0.48186(5) 0.0185(2) Uani 1 1 d . .
H11W H 0.426(3) -0.252(3) 0.4753(11) 0.031(6) Uiso 1 1 d . .
H12W H 0.590(3) -0.190(2) 0.4896(11) 0.031(5) Uiso 1 1 d . .
O2W O 0.24669(17) 0.55230(16) 0.45472(8) 0.0358(3) Uani 1 1 d . .
H21W H 0.158(3) 0.582(3) 0.4451(12) 0.046(7) Uiso 1 1 d . .
H22W H 0.233(3) 0.460(3) 0.4637(11) 0.035(6) Uiso 1 1 d . .
O3W O 0.96452(15) 0.68438(14) 0.41458(6) 0.0249(2) Uani 1 1 d . .
H31W H 1.018(3) 0.769(3) 0.4082(11) 0.039(6) Uiso 1 1 d . .
H32W H 0.908(2) 0.714(2) 0.4490(10) 0.027(5) Uiso 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'
Li Li -0.0003 0.0001 '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'
Cu Cu 0.3201 1.2651 '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
N8 Cu1 N11 86.54(5) . .
N8 Cu1 N4 94.03(5) . .
N11 Cu1 N4 152.01(5) . .
N8 Cu1 N1 178.89(4) . .
N11 Cu1 N1 92.94(5) . .
N4 Cu1 N1 85.97(4) . .
N8 Cu1 O11 94.99(4) . .
N11 Cu1 O11 103.64(4) . .
N4 Cu1 O11 104.18(4) . .
N1 Cu1 O11 86.08(4) . .
C20 N1 C2 108.45(10) . .
C20 N1 C14 110.32(11) . .
C2 N1 C14 108.27(10) . .
C20 N1 Cu1 110.36(8) . .
C2 N1 Cu1 105.37(8) . .
C14 N1 Cu1 113.80(8) . .
N1 C2 C3 109.55(11) . .
N1 C2 H21 109.8 . .
C3 C2 H21 109.8 . .
N1 C2 H22 109.8 . .
C3 C2 H22 109.8 . .
H21 C2 H22 108.2 . .
N4 C3 C2 109.96(11) . .
N4 C3 H31 109.7 . .
C2 C3 H31 109.7 . .
N4 C3 H32 109.7 . .
C2 C3 H32 109.7 . .
H31 C3 H32 108.2 . .
C3 N4 C30 109.43(11) . .
C3 N4 C5 107.48(11) . .
C30 N4 C5 109.66(11) . .
C3 N4 Cu1 103.53(8) . .
C30 N4 Cu1 112.61(8) . .
C5 N4 Cu1 113.78(9) . .
N4 C5 C6 114.60(12) . .
N4 C5 H51 108.6 . .
C6 C5 H51 108.6 . .
N4 C5 H52 108.6 . .
C6 C5 H52 108.6 . .
H51 C5 H52 107.6 . .
C5 C6 C7 113.80(12) . .
C5 C6 H61 108.8 . .
C7 C6 H61 108.8 . .
C5 C6 H62 108.8 . .
C7 C6 H62 108.8 . .
H61 C6 H62 107.7 . .
N8 C7 C6 115.09(12) . .
N8 C7 H71 108.5 . .
C6 C7 H71 108.5 . .
N8 C7 H72 108.5 . .
C6 C7 H72 108.5 . .
H71 C7 H72 107.5 . .
C40 N8 C7 109.34(11) . .
C40 N8 C9 107.06(11) . .
C7 N8 C9 108.05(11) . .
C40 N8 Cu1 114.34(9) . .
C7 N8 Cu1 112.37(9) . .
C9 N8 Cu1 105.30(8) . .
N8 C9 C10 109.77(12) . .
N8 C9 H91 109.7 . .
C10 C9 H91 109.7 . .
N8 C9 H92 109.7 . .
C10 C9 H92 109.7 . .
H91 C9 H92 108.2 . .
N11 C10 C9 109.41(12) . .
N11 C10 H101 109.8 . .
C9 C10 H101 109.8 . .
N11 C10 H102 109.8 . .
C9 C10 H102 109.8 . .
H101 C10 H102 108.2 . .
C50 N11 C10 109.21(11) . .
C50 N11 C12 109.70(12) . .
C10 N11 C12 107.69(11) . .
C50 N11 Cu1 112.16(9) . .
C10 N11 Cu1 103.22(9) . .
C12 N11 Cu1 114.50(9) . .
N11 C12 C13 115.03(12) . .
N11 C12 H121 108.5 . .
C13 C12 H121 108.5 . .
N11 C12 H122 108.5 . .
C13 C12 H122 108.5 . .
H121 C12 H122 107.5 . .
C12 C13 C14 114.33(12) . .
C12 C13 H131 108.7 . .
C14 C13 H131 108.7 . .
C12 C13 H132 108.7 . .
C14 C13 H132 108.7 . .
H131 C13 H132 107.6 . .
N1 C14 C13 114.94(12) . .
N1 C14 H141 108.5 . .
C13 C14 H141 108.5 . .
N1 C14 H142 108.5 . .
C13 C14 H142 108.5 . .
H141 C14 H142 107.5 . .
N1 C20 P1 109.87(9) . .
N1 C20 H201 109.7 . .
P1 C20 H201 109.7 . .
N1 C20 H202 109.7 . .
P1 C20 H202 109.7 . .
H201 C20 H202 108.2 . .
O12 P1 O11 116.78(6) . .
O12 P1 C21 109.06(6) . .
O11 P1 C21 109.83(6) . .
O12 P1 C20 109.99(6) . .
O11 P1 C20 105.23(6) . .
C21 P1 C20 105.31(6) . .
P1 O11 Cu1 114.51(5) . .
P1 O12 Li1 141.88(10) . .
C22 C21 P1 110.13(10) . .
C22 C21 H211 109.6 . .
P1 C21 H211 109.6 . .
C22 C21 H212 109.6 . .
P1 C21 H212 109.6 . .
H211 C21 H212 108.1 . .
C23 C22 C21 116.09(12) . .
C23 C22 H221 108.3 . .
C21 C22 H221 108.3 . .
C23 C22 H222 108.3 . .
C21 C22 H222 108.3 . .
H221 C22 H222 107.4 . .
O232 C23 O231 123.66(13) . .
O232 C23 C22 116.80(13) . .
O231 C23 C22 119.54(12) . .
C23 O232 Li1 125.94(12) . 1_655
N4 C30 H301 109.5 . .
N4 C30 H302 109.5 . .
H301 C30 H302 109.5 . .
N4 C30 H303 109.5 . .
H301 C30 H303 109.5 . .
H302 C30 H303 109.5 . .
N8 C40 H401 109.5 . .
N8 C40 H402 109.5 . .
H401 C40 H402 109.5 . .
N8 C40 H403 109.5 . .
H401 C40 H403 109.5 . .
H402 C40 H403 109.5 . .
N11 C50 H501 109.5 . .
N11 C50 H502 109.5 . .
H501 C50 H502 109.5 . .
N11 C50 H503 109.5 . .
H501 C50 H503 109.5 . .
H502 C50 H503 109.5 . .
O1N N1N O3N 119.42(15) . .
O1N N1N O2N 122.33(15) . .
O3N N1N O2N 118.09(15) . .
O12 Li1 O232 112.80(13) . 1_455
O12 Li1 O1W 120.85(13) . .
O232 Li1 O1W 112.49(13) 1_455 .
O12 Li1 O1W 115.19(13) . 2_656
O232 Li1 O1W 97.64(11) 1_455 2_656
O1W Li1 O1W 94.03(11) . 2_656
O12 Li1 Li1 133.34(16) . 2_656
O232 Li1 Li1 111.90(15) 1_455 2_656
O1W Li1 Li1 48.66(8) . 2_656
O1W Li1 Li1 45.37(8) 2_656 2_656
Li1 O1W Li1 85.97(11) . 2_656
Li1 O1W H11W 113.2(16) . .
Li1 O1W H11W 127.5(15) 2_656 .
Li1 O1W H12W 126.8(15) . .
Li1 O1W H12W 89.2(15) 2_656 .
H11W O1W H12W 111(2) . .
H21W O2W H22W 114(2) . .
H31W O3W H32W 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 2.0745(12) .
Cu1 N11 2.0896(12) .
Cu1 N4 2.0955(12) .
Cu1 N1 2.1049(11) .
Cu1 O11 2.1464(10) .
N1 C20 1.4933(17) .
N1 C2 1.4962(17) .
N1 C14 1.4982(17) .
C2 C3 1.5148(19) .
C2 H21 0.9900 .
C2 H22 0.9900 .
C3 N4 1.4856(17) .
C3 H31 0.9900 .
C3 H32 0.9900 .
N4 C30 1.4868(18) .
N4 C5 1.4932(18) .
C5 C6 1.517(2) .
C5 H51 0.9900 .
C5 H52 0.9900 .
C6 C7 1.518(2) .
C6 H61 0.9900 .
C6 H62 0.9900 .
C7 N8 1.4968(18) .
C7 H71 0.9900 .
C7 H72 0.9900 .
N8 C40 1.4840(19) .
N8 C9 1.5003(19) .
C9 C10 1.506(2) .
C9 H91 0.9900 .
C9 H92 0.9900 .
C10 N11 1.4898(18) .
C10 H101 0.9900 .
C10 H102 0.9900 .
N11 C50 1.4871(18) .
N11 C12 1.4921(19) .
C12 C13 1.512(2) .
C12 H121 0.9900 .
C12 H122 0.9900 .
C13 C14 1.517(2) .
C13 H131 0.9900 .
C13 H132 0.9900 .
C14 H141 0.9900 .
C14 H142 0.9900 .
C20 P1 1.8330(14) .
C20 H201 0.9900 .
C20 H202 0.9900 .
P1 O12 1.5000(10) .
P1 O11 1.5122(10) .
P1 C21 1.8073(14) .
O12 Li1 1.837(3) .
C21 C22 1.5262(19) .
C21 H211 0.9900 .
C21 H212 0.9900 .
C22 C23 1.5191(19) .
C22 H221 0.9900 .
C22 H222 0.9900 .
C23 O232 1.2547(17) .
C23 O231 1.2669(18) .
O232 Li1 1.946(3) 1_655
C30 H301 0.9800 .
C30 H302 0.9800 .
C30 H303 0.9800 .
C40 H401 0.9800 .
C40 H402 0.9800 .
C40 H403 0.9800 .
C50 H501 0.9800 .
C50 H502 0.9800 .
C50 H503 0.9800 .
N1N O1N 1.2316(18) .
N1N O3N 1.2392(19) .
N1N O2N 1.2417(18) .
Li1 O232 1.945(3) 1_455
Li1 O1W 1.948(3) .
Li1 O1W 2.055(3) 2_656
Li1 Li1 2.730(5) 2_656
O1W Li1 2.055(3) 2_656
O1W H11W 0.77(2) .
O1W H12W 0.77(2) .
O2W H21W 0.80(3) .
O2W H22W 0.79(2) .
O3W H31W 0.78(2) .
O3W H32W 0.94(2) .
