#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230767
loop_
_publ_author_name
'Starosta, Wojciech'
'Leciejewicz, Janusz'
_publ_section_title
;
 Poly[di-μ₂-aqua-μ₂-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-μ₃-nitrato-trilithium]
;
_journal_coeditor_code           KP2334
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1000
_journal_page_last               m1001
_journal_paper_doi               10.1107/S1600536811024548
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li3 (C6 H5 N2 O2)2 (N O3) (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Li3 N5 O9'
_chemical_formula_sum            'C12 H14 Li3 N5 O9'
_chemical_formula_weight         393.10
_chemical_name_systematic
;
Poly[di-μ₂-aqua-μ₂-(5-methylpyrazine-2-carboxylato)-
(5-methylpyrazine-2-carboxylato)-μ₃-nitrato-trilithium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.02220(10)
_cell_length_b                   7.22880(10)
_cell_length_c                   18.5819(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1718.45(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15696
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0397
_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)+(0.0709P)²+0.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2787
_reflns_number_total             3215
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230767
_cod_database_fobs_code          2230767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.90455(19) 0.0331(4) 1.03878(13) 0.0379(6) Uani d . 1 1 . .
Li Li2 0.7564(2) -0.2877(4) 0.97211(14) 0.0373(6) Uani d . 1 1 . .
Li Li3 0.6256(2) 0.0936(5) 0.92945(15) 0.0486(7) Uani d . 1 1 . .
O O31 0.47521(9) 0.15187(19) 0.91969(6) 0.0482(3) Uani d . 1 1 . .
O O32 0.32570(9) 0.1336(2) 0.83857(6) 0.0519(4) Uani d . 1 1 . .
N N31 0.58804(10) 0.1142(2) 0.81387(7) 0.0371(3) Uani d . 1 1 . .
C C32 0.48413(11) 0.1347(2) 0.79451(8) 0.0324(3) Uani d . 1 1 . .
C C33 0.43759(12) 0.1538(2) 0.72158(8) 0.0392(4) Uani d . 1 1 . .
H H33 0.3653 0.1662 0.7095 0.047 Uiso calc R 1 1 . .
N N32 0.49310(11) 0.1548(2) 0.66817(7) 0.0419(3) Uani d . 1 1 . .
C C35 0.59618(13) 0.1305(2) 0.68670(9) 0.0378(4) Uani d . 1 1 . .
C C36 0.64232(12) 0.1096(2) 0.76008(9) 0.0407(4) Uani d . 1 1 . .
H H36 0.7142 0.0918 0.7720 0.049 Uiso calc R 1 1 . .
C C37 0.42190(12) 0.1403(2) 0.85605(8) 0.0357(4) Uani d . 1 1 . .
C C38 0.65821(16) 0.1281(3) 0.62641(10) 0.0541(5) Uani d . 1 1 . .
H H38A 0.7279 0.0859 0.6454 0.081 Uiso calc R 1 1 . .
H H38B 0.6609 0.2506 0.6070 0.081 Uiso calc R 1 1 . .
H H38C 0.6256 0.0461 0.5882 0.081 Uiso calc R 1 1 . .
O O12 1.20280(8) 0.20920(18) 1.11942(6) 0.0430(3) Uani d . 1 1 . .
O O11 1.05909(8) 0.09788(18) 1.04975(6) 0.0440(3) Uani d . 1 1 . .
N N11 0.95349(10) 0.11349(19) 1.15973(7) 0.0353(3) Uani d . 1 1 . .
N N1 0.77531(11) 0.3393(2) 0.98615(7) 0.0428(4) Uani d . 1 1 . .
O O1 0.76826(9) 0.16678(16) 0.98797(6) 0.0457(3) Uani d . 1 1 . .
O O2 0.70264(13) 0.4302(2) 0.95323(9) 0.0748(5) Uani d . 1 1 . .
O O3 0.85484(14) 0.4171(3) 1.01733(9) 0.0840(6) Uani d . 1 1 . .
O O5 0.61725(8) -0.17265(17) 0.96171(6) 0.0378(3) Uani d . 1 1 . .
H H51 0.5869(17) -0.177(3) 0.9989(13) 0.057 Uiso d . 1 1 . .
H H52 0.5778(18) -0.236(3) 0.9301(13) 0.057 Uiso d . 1 1 . .
O O4 0.81382(9) -0.18568(16) 1.06931(5) 0.0335(3) Uani d . 1 1 . .
C C15 0.95823(13) 0.1348(2) 1.28881(8) 0.0373(4) Uani d . 1 1 . .
C C12 1.05656(11) 0.1468(2) 1.17399(7) 0.0295(3) Uani d . 1 1 . .
C C16 0.90570(12) 0.1100(2) 1.21690(9) 0.0401(4) Uani d . 1 1 . .
H H16 0.8339 0.0900 1.2086 0.048 Uiso calc R 1 1 . .
C C13 1.10941(12) 0.1720(2) 1.24494(8) 0.0360(4) Uani d . 1 1 . .
H H13 1.1809 0.1954 1.2531 0.043 Uiso calc R 1 1 . .
C C17 1.11144(11) 0.1522(2) 1.10905(7) 0.0302(3) Uani d . 1 1 . .
N N12 1.06118(11) 0.1639(2) 1.30230(7) 0.0402(3) Uani d . 1 1 . .
C C18 0.90366(16) 0.1308(3) 1.35290(10) 0.0538(5) Uani d . 1 1 . .
H H18A 0.9461 0.0659 1.3928 0.081 Uiso calc R 1 1 . .
H H18B 0.8377 0.0688 1.3393 0.081 Uiso calc R 1 1 . .
H H18C 0.8922 0.2551 1.3678 0.081 Uiso calc R 1 1 . .
H H42 0.8562(17) -0.250(3) 1.0999(12) 0.050(5) Uiso d . 1 1 . .
H H41 0.7640(17) -0.161(3) 1.0912(11) 0.048(5) Uiso d . 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Li1 O11 3_757 . 79.21(10) ?
O11 Li1 O1 3_757 . 99.02(11) ?
O11 Li1 O1 . . 132.82(15) ?
O11 Li1 O4 3_757 . 95.45(12) ?
O11 Li1 O4 . . 137.34(15) ?
O1 Li1 O4 . . 89.83(11) ?
O11 Li1 N11 3_757 . 148.03(14) ?
O11 Li1 N11 . . 75.84(9) ?
O1 Li1 N11 . . 112.56(12) ?
O4 Li1 N11 . . 89.63(10) ?
O11 Li1 Li1 3_757 3_757 39.72(7) ?
O11 Li1 Li1 . 3_757 39.50(7) ?
O1 Li1 Li1 . 3_757 122.93(15) ?
O4 Li1 Li1 . 3_757 122.68(16) ?
N11 Li1 Li1 . 3_757 112.96(13) ?
O12 Li2 O4 3_757 . 124.82(15) ?
O12 Li2 O5 3_757 . 100.73(13) ?
O4 Li2 O5 . . 96.72(12) ?
O12 Li2 O2 3_757 1_545 105.34(13) ?
O4 Li2 O2 . 1_545 123.98(14) ?
O5 Li2 O2 . 1_545 96.79(12) ?
O12 Li2 O3 3_757 1_545 109.12(12) ?
O4 Li2 O3 . 1_545 85.96(11) ?
O5 Li2 O3 . 1_545 141.47(14) ?
O2 Li2 O3 1_545 1_545 52.56(8) ?
O12 Li2 C17 3_757 3_757 25.49(5) ?
O4 Li2 C17 . 3_757 101.89(11) ?
O5 Li2 C17 . 3_757 117.81(13) ?
O2 Li2 C17 1_545 3_757 118.44(11) ?
O3 Li2 C17 1_545 3_757 98.94(10) ?
O12 Li2 N1 3_757 1_545 109.68(12) ?
O4 Li2 N1 . 1_545 105.79(12) ?
O5 Li2 N1 . 1_545 119.60(13) ?
O2 Li2 N1 1_545 1_545 25.90(6) ?
O3 Li2 N1 1_545 1_545 26.66(5) ?
C17 Li2 N1 3_757 1_545 111.17(10) ?
O12 Li2 H52 3_757 . 94.5(6) ?
O4 Li2 H52 . . 115.4(6) ?
O5 Li2 H52 . . 20.1(6) ?
O2 Li2 H52 1_545 . 80.0(6) ?
O3 Li2 H52 1_545 . 130.7(6) ?
C17 Li2 H52 3_757 . 117.2(6) ?
N1 Li2 H52 1_545 . 105.0(6) ?
O31 Li3 O5 . . 97.02(14) ?
O31 Li3 O1 . . 141.39(18) ?
O5 Li3 O1 . . 100.53(13) ?
O31 Li3 N31 . . 81.64(11) ?
O5 Li3 N31 . . 110.61(16) ?
O1 Li3 N31 . . 122.54(15) ?
O31 Li3 O2 . . 99.10(14) ?
O5 Li3 O2 . . 150.13(14) ?
O1 Li3 O2 . . 52.51(9) ?
N31 Li3 O2 . . 96.54(13) ?
C37 O31 Li3 . . 115.81(12) ?
C36 N31 C32 . . 116.92(13) ?
C36 N31 Li3 . . 135.00(13) ?
C32 N31 Li3 . . 108.08(12) ?
N31 C32 C33 . . 120.58(13) ?
N31 C32 C37 . . 116.98(12) ?
C33 C32 C37 . . 122.43(13) ?
N32 C33 C32 . . 122.04(14) ?
N32 C33 H33 . . 119.0 ?
C32 C33 H33 . . 119.0 ?
C33 N32 C35 . . 117.83(13) ?
N32 C35 C36 . . 119.78(14) ?
N32 C35 C38 . . 117.75(15) ?
C36 C35 C38 . . 122.47(15) ?
N31 C36 C35 . . 122.80(14) ?
N31 C36 H36 . . 118.6 ?
C35 C36 H36 . . 118.6 ?
O32 C37 O31 . . 127.21(13) ?
O32 C37 C32 . . 117.25(13) ?
O31 C37 C32 . . 115.53(13) ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C17 O12 Li2 . 3_757 111.69(12) ?
C17 O11 Li1 . 3_757 133.79(12) ?
C17 O11 Li1 . . 121.84(11) ?
Li1 O11 Li1 3_757 . 100.79(10) ?
C16 N11 C12 . . 116.54(13) ?
C16 N11 Li1 . . 133.87(12) ?
C12 N11 Li1 . . 108.90(11) ?
O2 N1 O3 . . 119.92(19) ?
O2 N1 O1 . . 119.79(17) ?
O3 N1 O1 . . 120.29(17) ?
O2 N1 Li2 . 1_565 50.83(12) ?
O3 N1 Li2 . 1_565 69.11(13) ?
O1 N1 Li2 . 1_565 170.49(13) ?
N1 O1 Li3 . . 107.95(14) ?
N1 O1 Li1 . . 114.41(13) ?
Li3 O1 Li1 . . 137.29(14) ?
N1 O2 Li2 . 1_565 103.26(16) ?
N1 O2 Li3 . . 79.75(13) ?
Li2 O2 Li3 1_565 . 176.60(12) ?
N1 O3 Li2 . 1_565 84.22(14) ?
Li2 O5 Li3 . . 109.33(13) ?
Li2 O5 H51 . . 117.3(14) ?
Li3 O5 H51 . . 109.4(14) ?
Li2 O5 H52 . . 105.8(15) ?
Li3 O5 H52 . . 111.6(15) ?
H51 O5 H52 . . 103(2) ?
Li2 O4 Li1 . . 99.79(11) ?
Li2 O4 H42 . . 119.7(14) ?
Li1 O4 H42 . . 105.3(14) ?
Li2 O4 H41 . . 109.1(14) ?
Li1 O4 H41 . . 119.0(14) ?
H42 O4 H41 . . 104.7(19) ?
N12 C15 C16 . . 119.77(13) ?
N12 C15 C18 . . 117.61(15) ?
C16 C15 C18 . . 122.62(15) ?
N11 C12 C13 . . 120.98(13) ?
N11 C12 C17 . . 116.84(12) ?
C13 C12 C17 . . 122.18(13) ?
N11 C16 C15 . . 123.00(14) ?
N11 C16 H16 . . 118.5 ?
C15 C16 H16 . . 118.5 ?
N12 C13 C12 . . 122.10(14) ?
N12 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
O12 C17 O11 . . 126.37(13) ?
O12 C17 C12 . . 117.84(12) ?
O11 C17 C12 . . 115.79(13) ?
O12 C17 Li2 . 3_757 42.82(9) ?
O11 C17 Li2 . 3_757 85.43(10) ?
C12 C17 Li2 . 3_757 155.18(12) ?
C15 N12 C13 . . 117.58(13) ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O11 3_757 2.029(3) y
Li1 O11 . 2.039(3) y
Li1 O1 . 2.085(3) y
Li1 O4 . 2.114(3) y
Li1 N11 . 2.293(3) y
Li1 Li1 3_757 3.134(5) ?
Li2 O12 3_757 1.958(3) y
Li2 O4 . 1.965(3) y
Li2 O5 . 1.970(3) y
Li2 O2 1_545 2.163(3) y
Li2 O3 1_545 2.550(4) ?
Li2 C17 3_757 2.677(3) ?
Li2 N1 1_545 2.715(3) ?
Li2 H52 . 2.34(2) ?
Li3 O31 . 1.978(3) y
Li3 O5 . 2.025(4) y
Li3 O1 . 2.039(3) y
Li3 N31 . 2.117(3) y
Li3 O2 . 2.637(4) ?
O31 C37 . 1.2573(19) ?
O32 C37 . 1.2351(19) ?
N31 C36 . 1.328(2) ?
N31 C32 . 1.3419(19) ?
C32 C33 . 1.384(2) ?
C32 C37 . 1.5205(19) ?
C33 N32 . 1.332(2) ?
C33 H33 . 0.9300 ?
N32 C35 . 1.334(2) ?
C35 C36 . 1.392(2) ?
C35 C38 . 1.498(2) ?
C36 H36 . 0.9300 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
O12 C17 . 1.2397(18) ?
O12 Li2 3_757 1.958(3) ?
O11 C17 . 1.2460(18) ?
O11 Li1 3_757 2.029(3) ?
N11 C16 . 1.328(2) ?
N11 C12 . 1.3404(19) ?
N1 O2 . 1.219(2) ?
N1 O3 . 1.225(2) ?
N1 O1 . 1.2516(19) ?
N1 Li2 1_565 2.715(3) ?
O2 Li2 1_565 2.163(3) ?
O3 Li2 1_565 2.550(4) ?
O5 H51 . 0.86(2) ?
O5 H52 . 0.84(2) ?
O4 H42 . 0.85(2) ?
O4 H41 . 0.85(2) ?
C15 N12 . 1.334(2) ?
C15 C16 . 1.394(2) ?
C15 C18 . 1.497(2) ?
C12 C13 . 1.381(2) ?
C12 C17 . 1.5134(18) ?
C16 H16 . 0.9300 ?
C13 N12 . 1.336(2) ?
C13 H13 . 0.9300 ?
C17 Li2 3_757 2.677(3) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H41 O32 3_657 0.85(2) 1.92(2) 2.7449(15) 165.3(19)
O4 H42 N12 2_747 0.85(2) 2.03(2) 2.8414(17) 159.0(19)
O5 H52 N32 2_646 0.84(2) 2.05(2) 2.8550(17) 162(2)
O5 H51 O31 3_657 0.86(2) 1.85(2) 2.7055(15) 172(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Li3 O31 C37 . . . . -97.15(15) ?
O1 Li3 O31 C37 . . . . 146.2(2) ?
N31 Li3 O31 C37 . . . . 12.75(18) ?
O2 Li3 O31 C37 . . . . 108.09(15) ?
O31 Li3 N31 C36 . . . . 174.23(18) ?
O5 Li3 N31 C36 . . . . -91.4(2) ?
O1 Li3 N31 C36 . . . . 26.8(3) ?
O2 Li3 N31 C36 . . . . 75.9(2) ?
O31 Li3 N31 C32 . . . . -6.47(16) ?
O5 Li3 N31 C32 . . . . 87.93(16) ?
O1 Li3 N31 C32 . . . . -153.94(18) ?
O2 Li3 N31 C32 . . . . -104.75(13) ?
C36 N31 C32 C33 . . . . -1.3(2) ?
Li3 N31 C32 C33 . . . . 179.29(17) ?
C36 N31 C32 C37 . . . . -179.90(15) ?
Li3 N31 C32 C37 . . . . 0.65(19) ?
N31 C32 C33 N32 . . . . -0.8(3) ?
C37 C32 C33 N32 . . . . 177.77(15) ?
C32 C33 N32 C35 . . . . 2.2(3) ?
C33 N32 C35 C36 . . . . -1.5(2) ?
C33 N32 C35 C38 . . . . 178.88(17) ?
C32 N31 C36 C35 . . . . 1.9(3) ?
Li3 N31 C36 C35 . . . . -178.82(18) ?
N32 C35 C36 N31 . . . . -0.5(3) ?
C38 C35 C36 N31 . . . . 179.02(17) ?
Li3 O31 C37 O32 . . . . 164.44(18) ?
Li3 O31 C37 C32 . . . . -15.7(2) ?
N31 C32 C37 O32 . . . . -170.32(15) ?
C33 C32 C37 O32 . . . . 11.1(2) ?
N31 C32 C37 O31 . . . . 9.8(2) ?
C33 C32 C37 O31 . . . . -168.76(16) ?
O11 Li1 O11 C17 3_757 . . . -161.36(16) ?
O1 Li1 O11 C17 . . . . 106.3(2) ?
O4 Li1 O11 C17 . . . . -75.0(2) ?
N11 Li1 O11 C17 . . . . -1.51(16) ?
Li1 Li1 O11 C17 3_757 . . . -161.36(16) ?
O11 Li1 O11 Li1 3_757 . . 3_757 0.0 ?
O1 Li1 O11 Li1 . . . 3_757 -92.35(18) ?
O4 Li1 O11 Li1 . . . 3_757 86.3(2) ?
N11 Li1 O11 Li1 . . . 3_757 159.85(14) ?
O11 Li1 N11 C16 3_757 . . . -134.3(3) ?
O11 Li1 N11 C16 . . . . -174.07(17) ?
O1 Li1 N11 C16 . . . . 55.1(2) ?
O4 Li1 N11 C16 . . . . -34.6(2) ?
Li1 Li1 N11 C16 3_757 . . . -160.31(17) ?
O11 Li1 N11 C12 3_757 . . . 35.6(3) ?
O11 Li1 N11 C12 . . . . -4.18(14) ?
O1 Li1 N11 C12 . . . . -135.04(14) ?
O4 Li1 N11 C12 . . . . 135.30(12) ?
Li1 Li1 N11 C12 3_757 . . . 9.6(2) ?
O2 N1 O1 Li3 . . . . 0.43(18) ?
O3 N1 O1 Li3 . . . . -179.62(14) ?
Li2 N1 O1 Li3 1_565 . . . 9.6(7) ?
O2 N1 O1 Li1 . . . . 174.88(13) ?
O3 N1 O1 Li1 . . . . -5.17(19) ?
Li2 N1 O1 Li1 1_565 . . . -175.9(6) ?
O31 Li3 O1 N1 . . . . -50.3(3) ?
O5 Li3 O1 N1 . . . . -165.93(12) ?
N31 Li3 O1 N1 . . . . 71.2(2) ?
O2 Li3 O1 N1 . . . . -0.22(9) ?
O31 Li3 O1 Li1 . . . . 137.1(2) ?
O5 Li3 O1 Li1 . . . . 21.5(2) ?
N31 Li3 O1 Li1 . . . . -101.4(2) ?
O2 Li3 O1 Li1 . . . . -172.75(16) ?
O11 Li1 O1 N1 3_757 . . . -112.83(13) ?
O11 Li1 O1 N1 . . . . -29.2(2) ?
O4 Li1 O1 N1 . . . . 151.67(11) ?
N11 Li1 O1 N1 . . . . 62.14(16) ?
Li1 Li1 O1 N1 3_757 . . . -78.4(2) ?
O11 Li1 O1 Li3 3_757 . . . 59.4(2) ?
O11 Li1 O1 Li3 . . . . 142.98(18) ?
O4 Li1 O1 Li3 . . . . -36.13(18) ?
N11 Li1 O1 Li3 . . . . -125.66(17) ?
Li1 Li1 O1 Li3 3_757 . . . 93.8(2) ?
O3 N1 O2 Li2 . . . 1_565 -1.90(17) ?
O1 N1 O2 Li2 . . . 1_565 178.05(12) ?
O3 N1 O2 Li3 . . . . 179.73(15) ?
O1 N1 O2 Li3 . . . . -0.32(13) ?
Li2 N1 O2 Li3 1_565 . . . -178.38(12) ?
O31 Li3 O2 N1 . . . . 151.21(13) ?
O5 Li3 O2 N1 . . . . 29.4(3) ?
O1 Li3 O2 N1 . . . . 0.22(9) ?
N31 Li3 O2 N1 . . . . -126.25(13) ?
O31 Li3 O2 Li2 . . . 1_565 -1(2) ?
O5 Li3 O2 Li2 . . . 1_565 -122.9(18) ?
O1 Li3 O2 Li2 . . . 1_565 -152.1(19) ?
N31 Li3 O2 Li2 . . . 1_565 81.4(19) ?
O2 N1 O3 Li2 . . . 1_565 1.58(14) ?
O1 N1 O3 Li2 . . . 1_565 -178.38(13) ?
O12 Li2 O5 Li3 3_757 . . . -46.98(16) ?
O4 Li2 O5 Li3 . . . . 80.43(14) ?
O2 Li2 O5 Li3 1_545 . . . -154.06(12) ?
O3 Li2 O5 Li3 1_545 . . . 172.38(19) ?
C17 Li2 O5 Li3 3_757 . . . -26.82(17) ?
N1 Li2 O5 Li3 1_545 . . . -167.10(12) ?
O31 Li3 O5 Li2 . . . . 176.72(12) ?
O1 Li3 O5 Li2 . . . . -37.82(15) ?
N31 Li3 O5 Li2 . . . . 93.04(15) ?
O2 Li3 O5 Li2 . . . . -61.0(3) ?
O12 Li2 O4 Li1 3_757 . . . 7.0(2) ?
O5 Li2 O4 Li1 . . . . -101.06(12) ?
O2 Li2 O4 Li1 1_545 . . . 156.06(15) ?
O3 Li2 O4 Li1 1_545 . . . 117.56(10) ?
C17 Li2 O4 Li1 3_757 . . . 19.27(13) ?
N1 Li2 O4 Li1 1_545 . . . 135.57(11) ?
O11 Li1 O4 Li2 3_757 . . . -32.20(13) ?
O11 Li1 O4 Li2 . . . . -112.19(19) ?
O1 Li1 O4 Li2 . . . . 66.84(12) ?
N11 Li1 O4 Li2 . . . . 179.41(11) ?
Li1 Li1 O4 Li2 3_757 . . . -63.25(18) ?
C16 N11 C12 C13 . . . . 1.3(2) ?
Li1 N11 C12 C13 . . . . -170.60(14) ?
C16 N11 C12 C17 . . . . -179.63(14) ?
Li1 N11 C12 C17 . . . . 8.50(17) ?
C12 N11 C16 C15 . . . . -1.4(2) ?
Li1 N11 C16 C15 . . . . 167.87(16) ?
N12 C15 C16 N11 . . . . 0.1(3) ?
C18 C15 C16 N11 . . . . 179.94(16) ?
N11 C12 C13 N12 . . . . 0.3(2) ?
C17 C12 C13 N12 . . . . -178.79(14) ?
Li2 O12 C17 O11 3_757 . . . 19.9(2) ?
Li2 O12 C17 C12 3_757 . . . -160.09(13) ?
Li1 O11 C17 O12 3_757 . . . 32.3(3) ?
Li1 O11 C17 O12 . . . . -173.52(16) ?
Li1 O11 C17 C12 3_757 . . . -147.73(16) ?
Li1 O11 C17 C12 . . . . 6.5(2) ?
Li1 O11 C17 Li2 3_757 . . 3_757 45.70(19) ?
Li1 O11 C17 Li2 . . . 3_757 -160.08(14) ?
N11 C12 C17 O12 . . . . 169.59(14) ?
C13 C12 C17 O12 . . . . -11.3(2) ?
N11 C12 C17 O11 . . . . -10.4(2) ?
C13 C12 C17 O11 . . . . 168.67(15) ?
N11 C12 C17 Li2 . . . 3_757 136.1(2) ?
C13 C12 C17 Li2 . . . 3_757 -44.8(3) ?
C16 C15 N12 C13 . . . . 1.5(2) ?
C18 C15 N12 C13 . . . . -178.41(16) ?
C12 C13 N12 C15 . . . . -1.7(2) ?
