#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/10/2221002.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_2221002
loop_
_publ_author_name
'Rodríguez-Cuamatzi, Patricia'
'Tlahuext, Hugo'
'Höpfl, Herbert'
_publ_section_title
;
 Poly[aquabis(μ-benzene-1,2-dicarboxylato)ethanoltetralithium]
;
_journal_coeditor_code           BT2860
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_paper_doi               10.1107/S1600536809003390
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Li2 (C8 H4 O4) (C2 H6 O)0.5 (H2 O)0.5]'
_chemical_formula_moiety         'C8 H4 O4, 2Li, 0.5(H2 O), 0.5(C2 H6 O)'
_chemical_formula_sum            'C9 H8 Li2 O5'
_chemical_formula_weight         210.03
_chemical_name_systematic
;
Poly[aquabis(μ-benzene-1,2-dicarboxylato)ethanoltetralithium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.460(2)
_cell_angle_beta                 91.185(2)
_cell_angle_gamma                103.046(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5254(7)
_cell_length_b                   10.0538(10)
_cell_length_c                   13.5073(13)
_cell_measurement_reflns_used    5811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.28
_cell_volume                     950.84(16)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10069
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3110
_reflns_number_total             3735
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2860.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H16 Li4 O10'
_cod_original_formula_weight         420.07
_cod_original_formula_moiety         '2(C8 H4 O4), 4Li, H2 O, C2 H5 OH'
_cod_original_formula_iupac          '[Li4 (C8 H4 O4)2 (C2 H6 O) (H2 O)]'
_cod_original_formula_units_Z            2
_cod_database_code               2221002
_cod_database_fobs_code          2221002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
Li Li1 0.3218(5) 0.6867(3) 0.6127(3) 0.0274(7) Uani d . 1 . .
Li Li2 0.1872(5) 0.3690(4) 0.4990(3) 0.0287(8) Uani d . 1 . .
Li Li3 0.1436(5) 0.9010(3) 0.4401(3) 0.0271(7) Uani d . 1 . .
Li Li4 0.4303(5) 1.1686(4) 0.5415(3) 0.0277(7) Uani d . 1 . .
O O1 0.51646(19) 0.40347(14) 0.33549(11) 0.0311(4) Uani d . 1 . .
H H9 0.0361(13) 0.716(3) 0.6978(19) 0.047 Uiso d D 1 . .
O O2 0.60250(18) 0.63805(14) 0.41291(11) 0.0277(3) Uani d . 1 . .
O O3 0.21664(18) 0.55545(14) 0.47330(10) 0.0263(3) Uani d . 1 . .
O O4 0.05081(18) 0.70170(14) 0.44799(11) 0.0277(3) Uani d . 1 . .
O O5 0.20599(18) 1.05156(15) 0.57359(10) 0.0272(3) Uani d . 1 . .
O O6 -0.02639(18) 1.04904(15) 0.67106(11) 0.0313(4) Uani d . 1 . .
O O7 0.60652(17) 1.08648(14) 0.60341(10) 0.0251(3) Uani d . 1 . .
O O8 0.48228(19) 0.86333(14) 0.60088(11) 0.0286(3) Uani d . 1 . .
O O9 0.1425(2) 0.7081(2) 0.71036(12) 0.0434(4) Uani d D 1 . .
O O10 0.1786(2) 0.24140(16) 0.35725(13) 0.0355(4) Uani d D 1 . .
H H10A 0.2810(17) 0.269(3) 0.3365(19) 0.053 Uiso d D 1 . .
H H10B 0.155(4) 0.1522(4) 0.345(2) 0.053 Uiso d D 1 . .
C C1 0.5022(3) 0.5289(2) 0.34916(15) 0.0224(4) Uani d . 1 . .
C C2 0.3625(3) 0.5497(2) 0.27672(15) 0.0236(4) Uani d . 1 . .
C C3 0.3998(3) 0.5279(2) 0.17410(17) 0.0351(5) Uani d . 1 . .
H H3 0.5051 0.4983 0.1531 0.042 Uiso calc R 1 . .
C C4 0.2845(4) 0.5489(3) 0.10264(17) 0.0408(6) Uani d . 1 . .
H H4 0.3124 0.5345 0.0342 0.049 Uiso calc R 1 . .
C C5 0.1273(4) 0.5915(2) 0.13316(18) 0.0414(6) Uani d . 1 . .
H H5 0.0482 0.6052 0.0852 0.050 Uiso calc R 1 . .
C C6 0.0877(3) 0.6136(2) 0.23443(16) 0.0314(5) Uani d . 1 . .
H H6 -0.0179 0.6433 0.2545 0.038 Uiso calc R 1 . .
C C7 0.2028(3) 0.59242(19) 0.30770(15) 0.0227(4) Uani d . 1 . .
C C8 0.1526(2) 0.6171(2) 0.41697(15) 0.0220(4) Uani d . 1 . .
C C9 0.1401(3) 1.05967(19) 0.65956(15) 0.0226(4) Uani d . 1 . .
C C10 0.2681(3) 1.0844(2) 0.75287(15) 0.0254(4) Uani d . 1 . .
C C11 0.2166(3) 1.1396(2) 0.85110(17) 0.0360(5) Uani d . 1 . .
H H11 0.1030 1.1615 0.8579 0.043 Uiso calc R 1 . .
C C12 0.3293(4) 1.1626(3) 0.93858(18) 0.0446(6) Uani d . 1 . .
H H12 0.2924 1.1998 1.0038 0.054 Uiso calc R 1 . .
C C13 0.4977(4) 1.1299(3) 0.92891(18) 0.0453(6) Uani d . 1 . .
H H13 0.5747 1.1450 0.9878 0.054 Uiso calc R 1 . .
C C14 0.5521(3) 1.0751(2) 0.83213(17) 0.0348(5) Uani d . 1 . .
H H14 0.6654 1.0525 0.8262 0.042 Uiso calc R 1 . .
C C15 0.4401(3) 1.0531(2) 0.74352(15) 0.0237(4) Uani d . 1 . .
C C16 0.5114(2) 0.9964(2) 0.64110(15) 0.0214(4) Uani d . 1 . .
C C17 0.1858(3) 0.7394(3) 0.81807(18) 0.0484(7) Uani d . 1 . .
H H17A 0.2974 0.8148 0.8391 0.058 Uiso calc R 1 . .
H H17B 0.2091 0.6552 0.8322 0.058 Uiso calc R 1 . .
C C18 0.0380(4) 0.7851(3) 0.8815(2) 0.0621(8) Uani d . 1 . .
H H18A 0.0126 0.8675 0.8671 0.093 Uiso calc R 1 . .
H H18B 0.0772 0.8085 0.9538 0.093 Uiso calc R 1 . .
H H18C -0.0708 0.7087 0.8644 0.093 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Li Li -0.0003 0.0001 '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'
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
O1 Li1 O9 2_666 . 105.47(17) ?
O1 Li1 O8 2_666 . 103.97(17) ?
O9 Li1 O8 . . 116.44(18) ?
O1 Li1 O3 2_666 . 106.04(16) ?
O9 Li1 O3 . . 112.98(18) ?
O8 Li1 O3 . . 110.81(17) ?
O3 Li2 O10 . . 101.37(17) ?
O3 Li2 O2 . 2_666 112.47(17) ?
O10 Li2 O2 . 2_666 110.56(17) ?
O3 Li2 O4 . 2_566 114.83(17) ?
O10 Li2 O4 . 2_566 105.75(17) ?
O2 Li2 O4 2_666 2_566 111.15(18) ?
O6 Li3 O5 2_576 . 115.79(17) ?
O6 Li3 O7 2_576 2_676 100.67(16) ?
O5 Li3 O7 . 2_676 97.71(16) ?
O6 Li3 O4 2_576 . 116.55(17) ?
O5 Li3 O4 . . 115.86(17) ?
O7 Li3 O4 2_676 . 106.30(16) ?
O2 Li4 O5 2_676 . 104.30(17) ?
O2 Li4 O7 2_676 . 127.86(19) ?
O5 Li4 O7 . . 96.90(15) ?
O2 Li4 O8 2_676 2_676 107.63(16) ?
O5 Li4 O8 . 2_676 123.76(18) ?
O7 Li4 O8 . 2_676 98.37(15) ?
C1 O1 Li1 . 2_666 136.25(17) ?
C1 O2 Li4 . 2_676 129.06(16) ?
C1 O2 Li2 . 2_666 123.07(16) ?
Li4 O2 Li2 2_676 2_666 107.38(16) ?
C8 O3 Li2 . . 142.29(16) ?
C8 O3 Li1 . . 112.98(15) ?
Li2 O3 Li1 . . 100.59(15) ?
C8 O4 Li2 . 2_566 119.14(16) ?
C8 O4 Li3 . . 116.27(15) ?
Li2 O4 Li3 2_566 . 124.59(15) ?
C9 O5 Li4 . . 129.30(16) ?
C9 O5 Li3 . . 130.62(16) ?
Li4 O5 Li3 . . 99.23(15) ?
C9 O6 Li3 . 2_576 109.88(16) ?
C16 O7 Li3 . 2_676 128.87(15) ?
C16 O7 Li4 . . 106.10(15) ?
Li3 O7 Li4 2_676 . 121.08(15) ?
C16 O8 Li1 . . 139.52(17) ?
C16 O8 Li4 . 2_676 106.87(16) ?
Li1 O8 Li4 . 2_676 110.21(15) ?
C17 O9 Li1 . . 122.55(17) ?
C17 O9 H9 . . 110.9(17) ?
Li1 O9 H9 . . 125.6(17) ?
Li2 O10 H10A . . 105.3(19) ?
Li2 O10 H10B . . 121.2(18) ?
H10A O10 H10B . . 109(3) ?
O1 C1 O2 . . 125.25(18) ?
O1 C1 C2 . . 116.45(17) ?
O2 C1 C2 . . 118.11(16) ?
C3 C2 C7 . . 119.07(19) ?
C3 C2 C1 . . 116.90(18) ?
C7 C2 C1 . . 124.02(17) ?
C4 C3 C2 . . 121.5(2) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C3 C4 C5 . . 119.6(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 119.9(2) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 121.2(2) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C6 C7 C2 . . 118.77(19) ?
C6 C7 C8 . . 119.09(18) ?
C2 C7 C8 . . 122.15(17) ?
O3 C8 O4 . . 123.65(18) ?
O3 C8 C7 . . 118.68(17) ?
O4 C8 C7 . . 117.65(17) ?
O6 C9 O5 . . 123.40(18) ?
O6 C9 C10 . . 118.31(17) ?
O5 C9 C10 . . 118.29(17) ?
O6 C9 Li3 . 2_576 43.92(12) ?
C11 C10 C15 . . 118.73(19) ?
C11 C10 C9 . . 119.75(19) ?
C15 C10 C9 . . 121.52(17) ?
C12 C11 C10 . . 121.5(2) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C13 . . 119.5(2) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.1(2) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.8(2) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C14 C15 C10 . . 119.38(19) ?
C14 C15 C16 . . 117.46(18) ?
C10 C15 C16 . . 123.16(17) ?
O7 C16 O8 . . 123.81(18) ?
O7 C16 C15 . . 116.96(17) ?
O8 C16 C15 . . 119.11(17) ?
O9 C17 C18 . . 113.4(2) ?
O9 C17 H17A . . 108.9 ?
C18 C17 H17A . . 108.9 ?
O9 C17 H17B . . 108.9 ?
C18 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 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 O1 2_666 1.901(4) ?
Li1 O9 . 1.910(4) ?
Li1 O8 . 1.959(4) ?
Li1 O3 . 1.993(4) ?
Li2 O3 . 1.967(4) ?
Li2 O10 . 1.970(4) ?
Li2 O2 2_666 1.986(4) ?
Li2 O4 2_566 1.998(4) ?
Li3 O6 2_576 1.964(4) ?
Li3 O5 . 1.965(4) ?
Li3 O7 2_676 1.970(4) ?
Li3 O4 . 2.002(3) ?
Li4 O2 2_676 1.940(4) ?
Li4 O5 . 1.961(4) ?
Li4 O7 . 1.995(4) ?
Li4 O8 2_676 2.009(4) ?
O1 C1 . 1.251(2) ?
O1 Li1 2_666 1.901(4) ?
O2 C1 . 1.257(2) ?
O2 Li4 2_676 1.940(4) ?
O2 Li2 2_666 1.986(4) ?
O3 C8 . 1.258(2) ?
O4 C8 . 1.261(2) ?
O4 Li2 2_566 1.998(4) ?
O5 C9 . 1.261(2) ?
O6 C9 . 1.250(2) ?
O6 Li3 2_576 1.964(4) ?
O7 C16 . 1.255(2) ?
O7 Li3 2_676 1.970(4) ?
O8 C16 . 1.258(2) ?
O8 Li4 2_676 2.009(4) ?
O9 C17 . 1.413(3) ?
O9 H9 . 0.841(13) ?
O10 H10A . 0.84(2) ?
O10 H10B . 0.840(10) ?
C1 C2 . 1.510(3) ?
C2 C3 . 1.385(3) ?
C2 C7 . 1.398(3) ?
C3 C4 . 1.376(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.379(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.373(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.394(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.497(3) ?
C9 C10 . 1.498(3) ?
C10 C11 . 1.386(3) ?
C10 C15 . 1.400(3) ?
C11 C12 . 1.373(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.384(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.499(3) ?
C17 C18 . 1.493(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
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
O9 H9 O10 2_566 0.841(13) 1.947(17) 2.767(2) 165(2)
O10 H10A O1 . 0.84(2) 1.97(2) 2.764(2) 156(2)
O10 H10B O6 2_566 0.840(10) 1.984(12) 2.797(2) 163(3)
C17 H17A Cg2 1_555 0.97 2.86 3.584(3) 132
C18 H18C Cg1 2_566 0.96 2.70 3.572(3) 152
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
O10 Li2 O3 C8 . . . . 48.3(3) ?
O2 Li2 O3 C8 2_666 . . . 166.4(2) ?
O4 Li2 O3 C8 2_566 . . . -65.1(3) ?
O10 Li2 O3 Li1 . . . . -158.66(16) ?
O2 Li2 O3 Li1 2_666 . . . -40.6(2) ?
O4 Li2 O3 Li1 2_566 . . . 87.9(2) ?
O1 Li1 O3 C8 2_666 . . . -159.63(16) ?
O9 Li1 O3 C8 . . . . 85.3(2) ?
O8 Li1 O3 C8 . . . . -47.4(2) ?
O1 Li1 O3 Li2 2_666 . . . 37.91(19) ?
O9 Li1 O3 Li2 . . . . -77.1(2) ?
O8 Li1 O3 Li2 . . . . 150.12(17) ?
O6 Li3 O4 C8 2_576 . . . 105.3(2) ?
O5 Li3 O4 C8 . . . . -113.2(2) ?
O7 Li3 O4 C8 2_676 . . . -5.9(2) ?
C9 Li3 O4 C8 2_576 . . . 128.77(16) ?
O6 Li3 O4 Li2 2_576 . . 2_566 -74.8(2) ?
O5 Li3 O4 Li2 . . . 2_566 66.7(2) ?
O7 Li3 O4 Li2 2_676 . . 2_566 173.99(16) ?
C9 Li3 O4 Li2 2_576 . . 2_566 -51.4(2) ?
Li4 Li3 O4 Li2 2_676 . . 2_566 153.92(16) ?
O2 Li4 O5 C9 2_676 . . . -58.5(2) ?
O7 Li4 O5 C9 . . . . 73.5(2) ?
O8 Li4 O5 C9 2_676 . . . 178.40(18) ?
C16 Li4 O5 C9 2_676 . . . 161.14(16) ?
O2 Li4 O5 Li3 2_676 . . . 131.37(17) ?
O7 Li4 O5 Li3 . . . . -96.65(16) ?
O8 Li4 O5 Li3 2_676 . . . 8.3(2) ?
C16 Li4 O5 Li3 2_676 . . . -9.01(16) ?
O6 Li3 O5 C9 2_576 . . . 111.4(2) ?
O7 Li3 O5 C9 2_676 . . . -142.81(18) ?
O4 Li3 O5 C9 . . . . -30.4(3) ?
C9 Li3 O5 C9 2_576 . . . 84.1(2) ?
O6 Li3 O5 Li4 2_576 . . . -78.7(2) ?
O7 Li3 O5 Li4 2_676 . . . 27.15(17) ?
O4 Li3 O5 Li4 . . . . 139.50(18) ?
C9 Li3 O5 Li4 2_576 . . . -105.99(16) ?
Li3 Li3 O5 Li4 2_576 . . . -125.95(13) ?
Li4 Li3 O5 Li4 2_676 . . . 55.88(16) ?
O2 Li4 O7 C16 2_676 . . . 112.4(2) ?
O5 Li4 O7 C16 . . . . -1.76(19) ?
O8 Li4 O7 C16 2_676 . . . -127.46(16) ?
C16 Li4 O7 C16 2_676 . . . -103.37(14) ?
O2 Li4 O7 Li3 2_676 . . 2_676 -88.1(3) ?
O5 Li4 O7 Li3 . . . 2_676 157.75(15) ?
O8 Li4 O7 Li3 2_676 . . 2_676 32.0(2) ?
C16 Li4 O7 Li3 2_676 . . 2_676 56.14(18) ?
O1 Li1 O8 C16 2_666 . . . -113.1(2) ?
O9 Li1 O8 C16 . . . . 2.4(3) ?
O3 Li1 O8 C16 . . . . 133.4(2) ?
O1 Li1 O8 Li4 2_666 . . 2_676 91.69(18) ?
O9 Li1 O8 Li4 . . . 2_676 -152.80(18) ?
O3 Li1 O8 Li4 . . . 2_676 -21.8(2) ?
O1 Li1 O9 C17 2_666 . . . 36.1(3) ?
O8 Li1 O9 C17 . . . . -78.6(3) ?
O3 Li1 O9 C17 . . . . 151.5(2) ?
Li1 O1 C1 O2 2_666 . . . -3.7(4) ?
Li1 O1 C1 C2 2_666 . . . 171.2(2) ?
Li4 O2 C1 O1 2_676 . . . -168.20(19) ?
Li2 O2 C1 O1 2_666 . . . 2.7(3) ?
Li4 O2 C1 C2 2_676 . . . 17.0(3) ?
Li2 O2 C1 C2 2_666 . . . -172.08(17) ?
O1 C1 C2 C3 . . . . -69.0(2) ?
O2 C1 C2 C3 . . . . 106.2(2) ?
O1 C1 C2 C7 . . . . 112.5(2) ?
O2 C1 C2 C7 . . . . -72.2(2) ?
C7 C2 C3 C4 . . . . 0.8(3) ?
C1 C2 C3 C4 . . . . -177.7(2) ?
C2 C3 C4 C5 . . . . -0.6(4) ?
C3 C4 C5 C6 . . . . 0.5(4) ?
C4 C5 C6 C7 . . . . -0.7(3) ?
C5 C6 C7 C2 . . . . 0.9(3) ?
C5 C6 C7 C8 . . . . -179.59(19) ?
C3 C2 C7 C6 . . . . -1.0(3) ?
C1 C2 C7 C6 . . . . 177.47(18) ?
C3 C2 C7 C8 . . . . 179.55(18) ?
C1 C2 C7 C8 . . . . -2.0(3) ?
Li2 O3 C8 O4 . . . . 105.0(3) ?
Li1 O3 C8 O4 . . . . -46.0(2) ?
Li2 O3 C8 C7 . . . . -76.6(3) ?
Li1 O3 C8 C7 . . . . 132.36(18) ?
Li2 O4 C8 O3 2_566 . . . -59.5(3) ?
Li3 O4 C8 O3 . . . . 120.4(2) ?
Li2 O4 C8 C7 2_566 . . . 122.07(19) ?
Li3 O4 C8 C7 . . . . -58.0(2) ?
C6 C7 C8 O3 . . . . 156.66(18) ?
C2 C7 C8 O3 . . . . -23.8(3) ?
C6 C7 C8 O4 . . . . -24.8(3) ?
C2 C7 C8 O4 . . . . 154.65(18) ?
Li3 O6 C9 O5 2_576 . . . -23.6(3) ?
Li3 O6 C9 C10 2_576 . . . 155.94(17) ?
Li4 O5 C9 O6 . . . . 137.2(2) ?
Li3 O5 C9 O6 . . . . -55.7(3) ?
Li4 O5 C9 C10 . . . . -42.3(3) ?
Li3 O5 C9 C10 . . . . 124.8(2) ?
Li4 O5 C9 Li3 . . . 2_576 120.91(19) ?
Li3 O5 C9 Li3 . . . 2_576 -71.9(2) ?
O6 C9 C10 C11 . . . . -20.6(3) ?
O5 C9 C10 C11 . . . . 158.97(19) ?
Li3 C9 C10 C11 2_576 . . . 19.7(4) ?
O6 C9 C10 C15 . . . . 159.43(18) ?
O5 C9 C10 C15 . . . . -21.0(3) ?
Li3 C9 C10 C15 2_576 . . . -160.3(3) ?
C15 C10 C11 C12 . . . . -0.6(3) ?
C9 C10 C11 C12 . . . . 179.4(2) ?
C10 C11 C12 C13 . . . . -0.1(4) ?
C11 C12 C13 C14 . . . . 0.2(4) ?
C12 C13 C14 C15 . . . . 0.6(4) ?
C13 C14 C15 C10 . . . . -1.3(3) ?
C13 C14 C15 C16 . . . . 178.5(2) ?
C11 C10 C15 C14 . . . . 1.3(3) ?
C9 C10 C15 C14 . . . . -178.69(18) ?
C11 C10 C15 C16 . . . . -178.52(18) ?
C9 C10 C15 C16 . . . . 1.5(3) ?
Li3 O7 C16 O8 2_676 . . . -51.7(3) ?
Li4 O7 C16 O8 . . . . 105.6(2) ?
Li3 O7 C16 C15 2_676 . . . 124.2(2) ?
Li4 O7 C16 C15 . . . . -78.46(19) ?
Li3 O7 C16 Li4 2_676 . . 2_676 -59.9(2) ?
Li4 O7 C16 Li4 . . . 2_676 97.41(14) ?
Li1 O8 C16 O7 . . . . -166.9(2) ?
Li4 O8 C16 O7 2_676 . . . -11.2(2) ?
Li1 O8 C16 C15 . . . . 17.3(3) ?
Li4 O8 C16 C15 2_676 . . . 172.99(17) ?
Li1 O8 C16 Li4 . . . 2_676 -155.7(3) ?
C14 C15 C16 O7 . . . . -87.3(2) ?
C10 C15 C16 O7 . . . . 92.6(2) ?
C14 C15 C16 O8 . . . . 88.8(2) ?
C10 C15 C16 O8 . . . . -91.3(2) ?
C14 C15 C16 Li4 . . . 2_676 107.8(5) ?
C10 C15 C16 Li4 . . . 2_676 -72.3(6) ?
Li1 O9 C17 C18 . . . . 166.4(2) ?
