#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511740.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_4511740
loop_
_publ_author_name
'Aliev, Sokhrab B.'
'Samsonenko, Denis G.'
'Rakhmanova, Mariana I.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Syntheses and Structural Characterization of Lithium Carboxylate
 Frameworks and Guest-Dependent Photoluminescence Study
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4355
_journal_paper_doi               10.1021/cg500477s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_structural
'(H3 O) (Li11 (H2 O)5 (C9 H4 O6)6) . 8(C4 H8 O2)'
_chemical_formula_sum            'C86 H101 Li11 O58'
_chemical_formula_weight         2139.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.6108(7)
_cell_length_b                   18.6108(7)
_cell_length_c                   19.3734(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.45
_cell_volume                     5811.2(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0830
_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)+(0.1746P)²+4.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2724
_reflns_number_gt                4045
_reflns_number_total             4835
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg500477s_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511737--4511741.cif.
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4511740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1676(2) 0.5067(2) 0.14122(16) 0.0211(7) Uani 1 1 d . . .
Li2 Li 0.21786(18) 0.4357(4) 0.2500 0.0299(11) Uani 1 2 d S . .
Li3 Li 0.3333 0.6667 0.3464(6) 0.020(2) Uani 0.50 3 d SP . .
Li4 Li 0.3333 0.6667 0.3920(10) 0.034(3) Uani 0.50 3 d SP . .
O11 O -0.10203(9) 0.34892(10) 0.56221(7) 0.0268(4) Uani 1 1 d D . .
O12 O 0.03250(10) 0.42767(13) 0.58573(8) 0.0383(5) Uani 1 1 d D . .
H12 H 0.0281(13) 0.4320(18) 0.6362(9) 0.046 Uiso 1 1 d D . .
C11 C -0.02972(13) 0.38985(13) 0.54400(10) 0.0226(4) Uani 1 1 d . . .
C12 C -0.00712(13) 0.40023(13) 0.46915(9) 0.0219(4) Uani 1 1 d . . .
C13 C -0.06899(14) 0.35869(17) 0.42070(11) 0.0344(6) Uani 1 1 d . . .
H13 H -0.1246 0.3230 0.4351 0.041 Uiso 1 1 calc R . .
C14 C -0.04939(14) 0.36939(18) 0.35100(11) 0.0376(6) Uani 1 1 d . . .
H14 H -0.0922 0.3415 0.3179 0.045 Uiso 1 1 calc R . .
C15 C 0.03220(13) 0.42042(14) 0.32865(10) 0.0249(5) Uani 1 1 d . . .
C16 C 0.09463(12) 0.46098(12) 0.37775(9) 0.0177(4) Uani 1 1 d . . .
C17 C 0.07450(12) 0.45119(12) 0.44784(9) 0.0185(4) Uani 1 1 d . . .
H17 H 0.1168 0.4795 0.4812 0.022 Uiso 1 1 calc R . .
C18 C 0.04913(13) 0.43189(15) 0.25189(10) 0.0263(5) Uani 1 1 d . . .
O13 O -0.01308(11) 0.40551(17) 0.21347(8) 0.0520(6) Uani 1 1 d . . .
O14 O 0.12232(9) 0.46648(11) 0.23151(7) 0.0284(4) Uani 1 1 d . . .
C19 C 0.18580(11) 0.51524(12) 0.36142(8) 0.0175(4) Uani 1 1 d . . .
O15 O 0.21701(9) 0.59195(9) 0.36965(8) 0.0243(4) Uani 1 1 d . . .
O16 O 0.22604(9) 0.47975(9) 0.34665(7) 0.0216(3) Uani 1 1 d . . .
O1M O 0.15830(11) 0.3166(2) 0.2500 0.0774(12) Uani 1 2 d SD . .
O2M O 0.3333 0.6667 0.2500 0.0552(14) Uani 1 6 d S . .
O3M O 0.3333 0.6667 0.4817(5) 0.112(4) Uani 0.50 3 d SPU . .
O101 O 0.1241(5) 0.2141(5) 0.3454(4) 0.106(2) Uani 0.50 1 d PU A 1
C101 C 0.1483(7) 0.2941(7) 0.4432(6) 0.102(3) Uani 0.50 1 d PU A 1
H10A H 0.1891 0.3273 0.4794 0.122 Uiso 0.50 1 calc PR A 1
H10B H 0.1371 0.3321 0.4154 0.122 Uiso 0.50 1 calc PR A 1
C103 C 0.0497(7) 0.1509(7) 0.3695(7) 0.106(3) Uani 0.50 1 d PDU A 1
H10C H 0.0575 0.1078 0.3927 0.128 Uiso 0.50 1 calc PR A 1
H10D H 0.0096 0.1248 0.3313 0.128 Uiso 0.50 1 calc PR A 1
C102 C 0.1836(8) 0.2555(8) 0.3984(7) 0.109(3) Uani 0.50 1 d PU A 1
H10E H 0.2370 0.2983 0.3785 0.131 Uiso 0.50 1 calc PR A 1
H10F H 0.1931 0.2156 0.4249 0.131 Uiso 0.50 1 calc PR A 1
C104 C 0.0203(8) 0.1903(8) 0.4187(7) 0.111(3) Uani 0.50 1 d PDU A 1
H10G H 0.0101 0.2303 0.3929 0.133 Uiso 0.50 1 calc PR A 1
H10H H -0.0338 0.1470 0.4372 0.133 Uiso 0.50 1 calc PR A 1
O102 O 0.0727(5) 0.2326(5) 0.4752(5) 0.107(2) Uani 0.50 1 d PU A 1
O1W O 0.2051(18) 0.2475(18) 0.3363(13) 0.135(9) Uani 0.17 1 d PDU B 2
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'
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'
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
Li2 Li1 Li3 89.3(2) . 4_665 ?
Li2 Li1 Li4 101.4(3) . 4_665 ?
Li3 Li1 Li4 16.5(3) 4_665 4_665 ?
O11 Li1 Li2 127.2(2) 12 . ?
O11 Li1 Li3 130.9(3) 12 4_665 ?
O11 Li1 Li4 114.5(4) 12 4_665 ?
O11 Li1 O14 118.76(19) 12 . yes
O11 Li1 O15 110.05(17) 12 6_565 yes
O11 Li1 O16 110.35(18) 12 5 yes
O14 Li1 Li2 48.39(9) . . ?
O14 Li1 Li3 110.0(3) . 4_665 ?
O14 Li1 Li4 126.5(4) . 4_665 ?
O14 Li1 O15 114.16(18) . 6_565 yes
O15 Li1 Li2 121.69(18) 6_565 . ?
O15 Li1 Li3 38.69(10) 6_565 4_665 ?
O15 Li1 Li4 37.15(8) 6_565 4_665 ?
O16 Li1 Li2 44.38(8) 5 . ?
O16 Li1 Li3 71.07(11) 5 4_665 ?
O16 Li1 Li4 73.54(13) 5 4_665 ?
O16 Li1 O14 92.76(15) 5 . yes
O16 Li1 O15 109.21(17) 5 6_565 yes
Li1 Li2 Li1 133.2(3) 5 . ?
O14 Li2 Li1 41.91(9) . . ?
O14 Li2 Li1 41.91(9) 5 5 ?
O14 Li2 Li1 124.14(18) 5 . ?
O14 Li2 Li1 124.15(18) . 5 ?
O14 Li2 O14 153.4(3) . 5 yes
O16 Li2 Li1 117.9(2) 5 5 ?
O16 Li2 Li1 41.61(9) . 5 ?
O16 Li2 Li1 41.61(9) 5 . ?
O16 Li2 Li1 117.94(19) . . ?
O16 Li2 O14 83.51(10) . 5 yes
O16 Li2 O14 83.51(10) 5 . ?
O16 Li2 O14 87.19(10) . . yes
O16 Li2 O14 87.19(10) 5 5 ?
O16 Li2 O16 138.8(3) . 5 yes
O1M Li2 Li1 113.39(13) . . ?
O1M Li2 Li1 113.39(13) . 5 ?
O1M Li2 O14 103.31(16) . 5 ?
O1M Li2 O14 103.32(16) . . yes
O1M Li2 O16 110.58(16) . . yes
O1M Li2 O16 110.58(16) . 5 ?
Li1 Li3 Li1 119.38(7) 4_665 5 ?
Li1 Li3 Li1 119.38(7) 6_565 4_665 ?
Li1 Li3 Li1 119.39(7) 6_565 5 ?
Li4 Li3 Li1 85.5(2) . 5 ?
Li4 Li3 Li1 85.5(2) . 4_665 ?
Li4 Li3 Li1 85.5(2) . 6_565 ?
Li4 Li3 O15 76.7(4) . . ?
Li4 Li3 O15 76.7(4) . 2_665 ?
Li4 Li3 O15 76.7(4) . 3_565 ?
Li4 Li3 O2M 180.000(7) . . ?
Li4 Li3 O3M 0.000(7) . . ?
O15 Li3 Li1 38.12(8) 3_565 4_665 ?
O15 Li3 Li1 38.13(8) . 6_565 ?
O15 Li3 Li1 38.13(8) 2_665 5 ?
O15 Li3 Li1 81.57(11) . 5 ?
O15 Li3 Li1 81.57(11) 2_665 4_665 ?
O15 Li3 Li1 81.57(11) 3_565 6_565 ?
O15 Li3 Li1 151.5(4) . 4_665 ?
O15 Li3 Li1 151.5(4) 2_665 6_565 ?
O15 Li3 Li1 151.5(4) 3_565 5 ?
O15 Li3 O15 114.8(3) 2_665 . yes
O15 Li3 O15 114.8(3) 3_565 . ?
O15 Li3 O15 114.8(3) 3_565 2_665 ?
O15 Li3 O3M 76.7(4) . . yes
O15 Li3 O3M 76.7(4) 2_665 . ?
O15 Li3 O3M 76.7(4) 3_565 . ?
O2M Li3 Li1 94.5(2) . 4_665 ?
O2M Li3 Li1 94.5(2) . 5 ?
O2M Li3 Li1 94.5(2) . 6_565 ?
O2M Li3 O15 103.3(4) . . yes
O2M Li3 O15 103.3(4) . 2_665 ?
O2M Li3 O15 103.3(4) . 3_565 ?
O2M Li3 O3M 180 . . yes
O3M Li3 Li1 85.5(2) . 4_665 ?
O3M Li3 Li1 85.5(2) . 6_565 ?
O3M Li3 Li1 85.5(2) . 5 ?
Li1 Li4 Li1 115.8(2) 4_665 5 ?
Li1 Li4 Li1 115.8(2) 6_565 5 ?
Li1 Li4 Li1 115.8(2) 6_565 4_665 ?
Li3 Li4 Li1 78.0(4) . 4_665 ?
Li3 Li4 Li1 78.0(4) . 6_565 ?
Li3 Li4 Li1 78.0(4) . 5 ?
Li3 Li4 O15 77.1(5) . . ?
Li3 Li4 O15 77.1(5) . 2_665 ?
Li3 Li4 O15 77.1(5) . 3_565 ?
Li3 Li4 O3M 180 . . ?
O15 Li4 Li1 146.7(7) . 4_665 ?
O15 Li4 Li1 36.70(10) . 6_565 ?
O15 Li4 Li1 36.70(10) 2_665 5 ?
O15 Li4 Li1 36.70(10) 3_565 4_665 ?
O15 Li4 Li1 80.07(18) . 5 ?
O15 Li4 Li1 80.07(18) 2_665 4_665 ?
O15 Li4 Li1 80.07(18) 3_565 6_565 ?
O15 Li4 Li1 146.7(7) 2_665 6_565 ?
O15 Li4 Li1 146.7(7) 3_565 5 ?
O15 Li4 O15 115.2(4) . 2_665 yes
O15 Li4 O15 115.2(4) 3_565 . ?
O15 Li4 O15 115.2(4) 3_565 2_665 ?
O3M Li4 Li1 102.0(4) . 6_565 ?
O3M Li4 Li1 102.0(4) . 5 ?
O3M Li4 Li1 102.0(4) . 4_665 ?
O3M Li4 O15 102.9(5) . . yes
O3M Li4 O15 102.9(5) . 2_665 ?
O3M Li4 O15 102.9(5) . 3_565 ?
C11 O11 Li1 138.11(18) . 12_556 ?
C11 O12 H12 125.1(12) . . ?
O11 C11 O12 124.48(18) . . ?
O11 C11 C12 120.79(18) . . ?
O12 C11 C12 114.73(18) . . ?
C13 C12 C11 118.95(18) . . ?
C13 C12 C17 119.96(17) . . ?
C17 C12 C11 121.09(17) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C18 118.64(18) . . ?
C16 C15 C14 118.97(17) . . ?
C16 C15 C18 122.36(18) . . ?
C15 C16 C17 119.72(18) . . ?
C15 C16 C19 124.85(16) . . ?
C17 C16 C19 115.42(16) . . ?
C12 C17 C16 120.52(17) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O13 C18 C15 116.27(18) . . ?
O14 C18 C15 118.79(18) . . ?
O14 C18 O13 124.94(18) . . ?
Li1 O14 Li2 89.70(13) . . ?
C18 O14 Li1 130.04(17) . . ?
C18 O14 Li2 130.2(2) . . ?
O15 C19 C16 117.41(17) . . ?
O15 C19 O16 124.74(18) . . ?
O16 C19 C16 117.52(17) . . ?
Li1 O15 Li3 103.19(14) 6_565 . ?
Li1 O15 Li4 106.15(13) 6_565 . ?
Li4 O15 Li3 26.2(5) . . ?
C19 O15 Li1 129.86(16) . 6_565 ?
C19 O15 Li3 119.94(16) . . ?
C19 O15 Li4 123.90(13) . . ?
Li1 O16 Li2 94.01(12) 5 . ?
C19 O16 Li1 134.44(17) . 5 ?
C19 O16 Li2 118.79(13) . . ?
Li3 O2M Li3 179.998(1) . 4_665 ?
Li4 O3M Li3 0.000(4) . . ?
C103 O101 C102 113.3(9) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
O102 C101 H10A 109.4 . . ?
O102 C101 H10B 109.4 . . ?
O102 C101 C102 111.3(10) . . ?
O101 C103 H10C 110.7 . . ?
O101 C103 H10D 110.7 . . ?
O101 C103 C104 105.2(10) . . ?
H10C C103 H10D 108.8 . . ?
C104 C103 H10C 110.7 . . ?
C104 C103 H10D 110.7 . . ?
O101 C102 C101 105.9(11) . . ?
O101 C102 H10E 110.6 . . ?
O101 C102 H10F 110.6 . . ?
C101 C102 H10E 110.6 . . ?
C101 C102 H10F 110.6 . . ?
H10E C102 H10F 108.7 . . ?
C103 C104 H10G 108.0 . . ?
C103 C104 H10H 108.0 . . ?
H10G C104 H10H 107.3 . . ?
O102 C104 C103 117.1(11) . . ?
O102 C104 H10G 108.0 . . ?
O102 C104 H10H 108.0 . . ?
C104 O102 C101 103.7(9) . . ?
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
Li1 Li2 2.880(4) . ?
Li1 Li3 3.042(4) 4_665 ?
Li1 Li4 3.100(5) 4_665 ?
Li1 O11 1.909(3) 12 yes
Li1 O14 1.924(4) . yes
Li1 O15 1.929(4) 6_565 yes
Li1 O16 1.917(4) 5 yes
Li2 Li1 2.880(4) 5 ?
Li2 O14 2.153(2) . yes
Li2 O14 2.153(2) 5 yes
Li2 O16 2.019(2) . yes
Li2 O16 2.019(2) 5 yes
Li2 O1M 1.920(7) . yes
Li3 Li1 3.042(4) 4_665 ?
Li3 Li1 3.042(4) 6_565 ?
Li3 Li1 3.042(4) 5 ?
Li3 Li4 0.884(19) . ?
Li3 O15 1.953(3) . yes
Li3 O15 1.953(3) 2_665 yes
Li3 O15 1.953(3) 3_565 yes
Li3 O2M 1.867(13) . yes
Li3 O3M 2.622(16) . yes
Li4 Li1 3.100(5) 4_665 ?
Li4 Li1 3.100(5) 5 ?
Li4 Li1 3.100(5) 6_565 ?
Li4 O15 1.949(5) . yes
Li4 O15 1.949(5) 2_665 yes
Li4 O15 1.949(5) 3_565 yes
Li4 O3M 1.74(2) . yes
O11 Li1 1.909(3) 12_556 ?
O11 C11 1.221(3) . ?
O12 H12 0.988(17) . ?
O12 C11 1.294(3) . ?
C11 C12 1.495(2) . ?
C12 C13 1.383(3) . ?
C12 C17 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(3) . ?
C15 C16 1.396(3) . ?
C15 C18 1.513(2) . ?
C16 C17 1.396(2) . ?
C16 C19 1.512(3) . ?
C17 H17 0.9500 . ?
C18 O13 1.252(3) . ?
C18 O14 1.245(3) . ?
C19 O15 1.254(2) . ?
C19 O16 1.255(2) . ?
O15 Li1 1.929(4) 6_565 ?
O16 Li1 1.917(4) 5 ?
O2M Li3 1.867(13) 4_665 ?
O101 C103 1.376(13) . ?
O101 C102 1.422(13) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.474(18) . ?
C101 O102 1.437(12) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.465(9) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 O102 1.414(15) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 17 4 ' '
2 -0.000 -0.000 0.250 22 11 ' '
3 -0.000 -0.000 0.500 17 4 ' '
4 -0.000 -0.000 0.750 22 11 ' '
5 0.333 0.667 0.750 835 221 ' '
6 0.667 0.333 0.250 835 221 ' '
