#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511787.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_1511787
loop_
_publ_author_name
'Han, Sang-Don'
'Allen, Joshua L.'
'Jónsson, Erlendur'
'Johansson, Patrik'
'McOwen, Dennis W.'
'Boyle, Paul D.'
'Henderson, Wesley A.'
_publ_section_title
;
 Solvate Structures and Computational/Spectroscopic Characterization of
 Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              5521
_journal_paper_doi               10.1021/jp309102c
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C84 H144 B6 F12 Li6 N8 O48'
_chemical_formula_weight         2368.57
_chemical_name_systematic        ?
_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                 122.419(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.957(6)
_cell_length_b                   12.906(4)
_cell_length_c                   25.723(6)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.45
_cell_volume                     6153(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            122488
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
Acta Cryst. (1990), A46, 194 as the 'BYPASS procedure' P. v.d. Sluis & A.L. Spek
;
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0458
_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)+(0.0490P)²+0.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                9258
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp309102c_si_005.cif
_cod_data_source_block           x12175
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511787
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_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
Li1 Li 0.34497(16) 0.3288(2) 0.72859(13) 0.0309(7) Uani 1 1 d
O1 O 0.42510(6) 0.31377(9) 0.82560(5) 0.0338(3) Uani 1 1 d
O2 O 0.41575(6) 0.44188(9) 0.74155(5) 0.0346(3) Uani 1 1 d
O3 O 0.27652(6) 0.21617(8) 0.71789(5) 0.0256(3) Uani 1 1 d
O4 O 0.39060(6) 0.19524(8) 0.70879(5) 0.0280(3) Uani 1 1 d
O5 O 0.16263(7) 0.55262(9) 0.68478(6) 0.0376(3) Uani 1 1 d
O6 O 0.18394(7) 0.47658(10) 0.58629(6) 0.0401(3) Uani 1 1 d
N1 N 0.28237(7) 0.39175(10) 0.77524(6) 0.0244(3) Uani 1 1 d
N2 N 0.32330(7) 0.36766(10) 0.62703(6) 0.0260(3) Uani 1 1 d
C1 C 0.32812(10) 0.34987(16) 0.83796(8) 0.0329(4) Uani 1 1 d
H1A H 0.3208(8) 0.2732(14) 0.8361(7) 0.025(4) Uiso 1 1 d
H1B H 0.3134(9) 0.3780(13) 0.8672(8) 0.034(5) Uiso 1 1 d
C2 C 0.40671(11) 0.37036(17) 0.86354(9) 0.0378(5) Uani 1 1 d
H2A H 0.4155(10) 0.4485(16) 0.8612(9) 0.047(6) Uiso 1 1 d
H2B H 0.4370(10) 0.3433(14) 0.9069(9) 0.041(5) Uiso 1 1 d
C3 C 0.49109(11) 0.34805(18) 0.83279(10) 0.0425(5) Uani 1 1 d
H3A H 0.5045(10) 0.2929(15) 0.8124(8) 0.042(5) Uiso 1 1 d
H3B H 0.5294(11) 0.3540(15) 0.8755(10) 0.048(6) Uiso 1 1 d
C4 C 0.48107(11) 0.44962(18) 0.80062(10) 0.0442(5) Uani 1 1 d
H4A H 0.4761(11) 0.5095(17) 0.8206(9) 0.051(6) Uiso 1 1 d
H4B H 0.5220(11) 0.4590(15) 0.7957(9) 0.047(6) Uiso 1 1 d
C5 C 0.41532(11) 0.49896(15) 0.69366(10) 0.0377(5) Uani 1 1 d
H5A H 0.4580(10) 0.4777(13) 0.6922(7) 0.031(5) Uiso 1 1 d
H5B H 0.4199(10) 0.5708(16) 0.7034(8) 0.040(5) Uiso 1 1 d
C6 C 0.34575(11) 0.47685(14) 0.63398(9) 0.0338(4) Uani 1 1 d
H6A H 0.3060(9) 0.5171(13) 0.6307(7) 0.028(4) Uiso 1 1 d
H6B H 0.3508(9) 0.4962(14) 0.5998(8) 0.040(5) Uiso 1 1 d
C7 C 0.21266(9) 0.33650(13) 0.74075(8) 0.0256(4) Uani 1 1 d
H7A H 0.1853(9) 0.3708(13) 0.7023(8) 0.027(5) Uiso 1 1 d
H7B H 0.1861(8) 0.3418(12) 0.7630(7) 0.025(4) Uiso 1 1 d
C8 C 0.22160(10) 0.22314(13) 0.73156(8) 0.0249(4) Uani 1 1 d
H8A H 0.2359(9) 0.1808(14) 0.7692(8) 0.037(5) Uiso 1 1 d
H8B H 0.1752(9) 0.1948(12) 0.6969(8) 0.026(4) Uiso 1 1 d
C9 C 0.28823(10) 0.11384(13) 0.70388(9) 0.0280(4) Uani 1 1 d
H9A H 0.2548(8) 0.1024(12) 0.6586(8) 0.020(4) Uiso 1 1 d
H9B H 0.2764(9) 0.0613(13) 0.7266(7) 0.027(4) Uiso 1 1 d
C10 C 0.36743(11) 0.10679(14) 0.72731(9) 0.0329(4) Uani 1 1 d
H10A H 0.3975(10) 0.1090(14) 0.7739(9) 0.039(5) Uiso 1 1 d
H10B H 0.3745(9) 0.0390(14) 0.7111(8) 0.037(5) Uiso 1 1 d
C11 C 0.37244(11) 0.19082(14) 0.64648(9) 0.0310(4) Uani 1 1 d
H11A H 0.3267(11) 0.1645(14) 0.6216(9) 0.039(6) Uiso 1 1 d
H11B H 0.4087(10) 0.1484(14) 0.6446(8) 0.038(5) Uiso 1 1 d
C12 C 0.37746(11) 0.29901(14) 0.62746(9) 0.0308(4) Uani 1 1 d
H12A H 0.4248(10) 0.3265(13) 0.6566(8) 0.025(4) Uiso 1 1 d
H12B H 0.3743(9) 0.2968(14) 0.5865(8) 0.039(5) Uiso 1 1 d
C13 C 0.27127(11) 0.50373(14) 0.77863(9) 0.0327(4) Uani 1 1 d
H13A H 0.3213(11) 0.5319(14) 0.8075(8) 0.039(5) Uiso 1 1 d
H13B H 0.2433(10) 0.5160(14) 0.7968(8) 0.041(5) Uiso 1 1 d
C14 C 0.23933(10) 0.56059(15) 0.71881(9) 0.0347(4) Uani 1 1 d
H14A H 0.2518(10) 0.6356(17) 0.7270(9) 0.053(6) Uiso 1 1 d
H14B H 0.2586(9) 0.5345(13) 0.6959(8) 0.030(5) Uiso 1 1 d
C15 C 0.12785(12) 0.58874(15) 0.62278(10) 0.0400(5) Uani 1 1 d
H15A H 0.1565(9) 0.6472(14) 0.6216(7) 0.031(5) Uiso 1 1 d
H15B H 0.0787(11) 0.6154(14) 0.6097(8) 0.041(5) Uiso 1 1 d
C16 C 0.11645(11) 0.50377(17) 0.57891(10) 0.0406(5) Uani 1 1 d
H16A H 0.0942(10) 0.4446(15) 0.5867(8) 0.045(5) Uiso 1 1 d
H16B H 0.0807(10) 0.5270(15) 0.5355(9) 0.043(5) Uiso 1 1 d
C17 C 0.18801(10) 0.37133(15) 0.57296(9) 0.0327(4) Uani 1 1 d
H17A H 0.1452(10) 0.3524(13) 0.5324(8) 0.034(5) Uiso 1 1 d
H17B H 0.1903(9) 0.3266(13) 0.6046(8) 0.027(4) Uiso 1 1 d
C18 C 0.25266(10) 0.35307(17) 0.56864(8) 0.0334(4) Uani 1 1 d
H18A H 0.2486(9) 0.2803(15) 0.5562(8) 0.038(5) Uiso 1 1 d
H18B H 0.2499(9) 0.3960(14) 0.5366(8) 0.033(5) Uiso 1 1 d
Li2 Li 0.15292(17) 0.5272(2) 0.34047(15) 0.0377(7) Uani 1 1 d
O7 O 0.10599(6) 0.48451(9) 0.23703(5) 0.0281(3) Uani 1 1 d
O8 O 0.13124(6) 0.67727(9) 0.28203(5) 0.0278(3) Uani 1 1 d
O9 O 0.18225(6) 0.38074(8) 0.40771(5) 0.0280(3) Uani 1 1 d
O10 O 0.25099(6) 0.45710(8) 0.35506(5) 0.0252(3) Uani 1 1 d
O11 O 0.09130(6) 0.60687(9) 0.36819(5) 0.0288(3) Uani 1 1 d
O12 O 0.23345(7) 0.59492(9) 0.47004(6) 0.0339(3) Uani 1 1 d
N3 N 0.04184(7) 0.41385(10) 0.30270(6) 0.0230(3) Uani 1 1 d
N4 N 0.27863(7) 0.67344(10) 0.39060(6) 0.0236(3) Uani 1 1 d
C19 C 0.00599(10) 0.40209(16) 0.23573(8) 0.0275(4) Uani 1 1 d
H19A H -0.0233(8) 0.4615(13) 0.2164(7) 0.017(4) Uiso 1 1 d
H19B H -0.0240(8) 0.3399(13) 0.2213(7) 0.020(4) Uiso 1 1 d
C20 C 0.06090(10) 0.39488(14) 0.21766(9) 0.0293(4) Uani 1 1 d
H20A H 0.0939(9) 0.3373(13) 0.2391(7) 0.020(4) Uiso 1 1 d
H20B H 0.0361(9) 0.3877(12) 0.1733(8) 0.025(4) Uiso 1 1 d
C21 C 0.07283(10) 0.56951(14) 0.19546(8) 0.0277(4) Uani 1 1 d
H21A H 0.0247(10) 0.5838(13) 0.1886(7) 0.030(5) Uiso 1 1 d
H21B H 0.0672(9) 0.5519(13) 0.1572(8) 0.035(5) Uiso 1 1 d
C22 C 0.12194(10) 0.66009(15) 0.22327(8) 0.0288(4) Uani 1 1 d
H22A H 0.1673(9) 0.6472(12) 0.2279(7) 0.023(4) Uiso 1 1 d
H22B H 0.0999(9) 0.7214(13) 0.1978(7) 0.025(4) Uiso 1 1 d
C23 C 0.17185(9) 0.76841(14) 0.31243(8) 0.0280(4) Uani 1 1 d
H23A H 0.1621(8) 0.7848(12) 0.3444(7) 0.024(4) Uiso 1 1 d
H23B H 0.1536(9) 0.8239(13) 0.2811(8) 0.025(4) Uiso 1 1 d
C24 C 0.25178(9) 0.75171(14) 0.34180(8) 0.0261(4) Uani 1 1 d
H24A H 0.2611(8) 0.7288(11) 0.3110(7) 0.017(4) Uiso 1 1 d
H24B H 0.2791(9) 0.8191(13) 0.3588(7) 0.025(4) Uiso 1 1 d
C25 C 0.06372(9) 0.31279(13) 0.33340(8) 0.0264(4) Uani 1 1 d
H25A H 0.0816(8) 0.2712(12) 0.3126(7) 0.019(4) Uiso 1 1 d
H25B H 0.0212(9) 0.2768(13) 0.3307(7) 0.026(4) Uiso 1 1 d
C26 C 0.12218(10) 0.32411(15) 0.40038(8) 0.0279(4) Uani 1 1 d
H26A H 0.1046(8) 0.3655(12) 0.4233(7) 0.023(4) Uiso 1 1 d
H26B H 0.1372(9) 0.2549(15) 0.4180(8) 0.034(5) Uiso 1 1 d
C27 C 0.23349(10) 0.31859(13) 0.40485(9) 0.0278(4) Uani 1 1 d
H27A H 0.2101(8) 0.2762(12) 0.3659(7) 0.024(4) Uiso 1 1 d
H27B H 0.2580(9) 0.2696(13) 0.4407(8) 0.027(4) Uiso 1 1 d
C28 C 0.28814(9) 0.39127(14) 0.40773(8) 0.0268(4) Uani 1 1 d
H28A H 0.3107(9) 0.4319(13) 0.4467(8) 0.031(5) Uiso 1 1 d
H28B H 0.3268(9) 0.3536(13) 0.4073(7) 0.029(4) Uiso 1 1 d
C29 C 0.29792(10) 0.52014(14) 0.34558(8) 0.0267(4) Uani 1 1 d
H29A H 0.2665(8) 0.5490(11) 0.3030(7) 0.013(4) Uiso 1 1 d
H29B H 0.3345(9) 0.4770(13) 0.3472(7) 0.027(4) Uiso 1 1 d
C30 C 0.33291(9) 0.60599(14) 0.39213(8) 0.0268(4) Uani 1 1 d
H30A H 0.3630(9) 0.5753(12) 0.4351(8) 0.026(4) Uiso 1 1 d
H30B H 0.3649(10) 0.6438(14) 0.3833(8) 0.041(5) Uiso 1 1 d
C31 C -0.00167(10) 0.47425(15) 0.31966(9) 0.0303(4) Uani 1 1 d
H31A H 0.0100(9) 0.4520(13) 0.3619(8) 0.035(5) Uiso 1 1 d
H31B H -0.0518(10) 0.4649(13) 0.2899(8) 0.027(5) Uiso 1 1 d
C32 C 0.01655(10) 0.58758(15) 0.32349(9) 0.0320(4) Uani 1 1 d
H32A H 0.0099(8) 0.6099(13) 0.2867(8) 0.024(4) Uiso 1 1 d
H32B H -0.0134(9) 0.6296(14) 0.3327(8) 0.036(5) Uiso 1 1 d
C33 C 0.10885(11) 0.60842(17) 0.43050(8) 0.0351(4) Uani 1 1 d
H33A H 0.1070(10) 0.5350(16) 0.4456(8) 0.044(5) Uiso 1 1 d
H33B H 0.0718(9) 0.6465(13) 0.4315(7) 0.030(5) Uiso 1 1 d
C34 C 0.18044(11) 0.65807(15) 0.46999(9) 0.0336(4) Uani 1 1 d
H34A H 0.1820(9) 0.7248(14) 0.4550(8) 0.028(5) Uiso 1 1 d
H34B H 0.1929(9) 0.6637(13) 0.5119(9) 0.034(5) Uiso 1 1 d
C35 C 0.30093(10) 0.64473(15) 0.49448(8) 0.0318(4) Uani 1 1 d
H35A H 0.3383(10) 0.5848(14) 0.5060(8) 0.035(5) Uiso 1 1 d
H35B H 0.3141(9) 0.6805(14) 0.5332(8) 0.037(5) Uiso 1 1 d
C36 C 0.30223(11) 0.72025(14) 0.45034(8) 0.0289(4) Uani 1 1 d
H36A H 0.2724(9) 0.7785(13) 0.4449(7) 0.025(4) Uiso 1 1 d
H36B H 0.3505(10) 0.7476(13) 0.4695(8) 0.033(5) Uiso 1 1 d
Li3 Li 0.14437(15) 0.5668(2) 0.07525(13) 0.0286(6) Uani 1 1 d
O13 O 0.22718(7) 0.61993(10) 0.15025(6) 0.0440(3) Uani 1 1 d
O14 O 0.32543(12) 0.6903(2) 0.11470(9) 0.1112(8) Uani 1 1 d
O15 O 0.31822(6) 0.66414(9) 0.24334(5) 0.0311(3) Uani 1 1 d
O16 O 0.39795(8) 0.72159(12) 0.21640(8) 0.0604(4) Uani 1 1 d
C37 C 0.28659(9) 0.65461(12) 0.18440(8) 0.0268(4) Uani 1 1 d
C38 C 0.33852(13) 0.69222(18) 0.16628(11) 0.0537(6) Uani 1 1 d
B1 B 0.39286(12) 0.70554(18) 0.27049(11) 0.0388(5) Uani 1 1 d
F1 F 0.40104(7) 0.79674(11) 0.30009(7) 0.0808(5) Uani 1 1 d
F2 F 0.44207(6) 0.63358(10) 0.30898(6) 0.0634(4) Uani 1 1 d
O17 O 0.10310(6) 0.44195(9) 0.09166(5) 0.0276(3) Uani 1 1 d
O18 O 0.05692(6) 0.23995(9) 0.11067(5) 0.0303(3) Uani 1 1 d
O19 O 0.03480(6) 0.39512(8) -0.00754(5) 0.0266(3) Uani 1 1 d
O20 O -0.00116(6) 0.23185(8) 0.00731(5) 0.0238(3) Uani 1 1 d
C39 C 0.06338(9) 0.38205(12) 0.05148(7) 0.0216(3) Uani 1 1 d
C40 C 0.03972(8) 0.27628(12) 0.06172(7) 0.0220(4) Uani 1 1 d
B2 B -0.00974(10) 0.30223(15) -0.04151(8) 0.0227(4) Uani 1 1 d
F3 F -0.08166(5) 0.33148(7) -0.07950(4) 0.0267(2) Uani 1 1 d
F4 F 0.01414(5) 0.25816(8) -0.07539(4) 0.0344(2) Uani 1 1 d
O21 O 0.11080(7) 0.60930(9) -0.01473(5) 0.0322(3) Uani 1 1 d
O22 O 0.20793(7) 0.44644(11) 0.05344(6) 0.0436(3) Uani 1 1 d
O23 O 0.13426(7) 0.56438(9) -0.08723(5) 0.0329(3) Uani 1 1 d
O24 O 0.21357(6) 0.42629(9) -0.03099(5) 0.0325(3) Uani 1 1 d
C41 C 0.13994(9) 0.55710(13) -0.03422(8) 0.0265(4) Uani 1 1 d
C42 C 0.19178(9) 0.46940(13) 0.00218(8) 0.0288(4) Uani 1 1 d
B3 B 0.18068(12) 0.48253(16) -0.09157(9) 0.0319(5) Uani 1 1 d
F5 F 0.13883(6) 0.41769(8) -0.13940(5) 0.0445(3) Uani 1 1 d
F6 F 0.23353(6) 0.52789(8) -0.09632(5) 0.0490(3) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
O3 Li1 O2 178.65(19) . .
O3 Li1 O1 100.41(13) . .
O2 Li1 O1 78.25(11) . .
O3 Li1 O4 78.44(11) . .
O2 Li1 O4 101.50(12) . .
O1 Li1 O4 90.41(12) . .
O3 Li1 N1 74.06(10) . .
O2 Li1 N1 105.58(13) . .
O1 Li1 N1 77.44(10) . .
O4 Li1 N1 147.17(14) . .
O3 Li1 N2 107.50(13) . .
O2 Li1 N2 73.76(10) . .
O1 Li1 N2 145.67(14) . .
O4 Li1 N2 76.33(9) . .
N1 Li1 N2 129.03(14) . .
C3 O1 C2 112.89(15) . .
C3 O1 Li1 105.28(13) . .
C2 O1 Li1 112.79(13) . .
C4 O2 C5 114.80(14) . .
C4 O2 Li1 118.02(14) . .
C5 O2 Li1 125.38(14) . .
C9 O3 C8 114.22(12) . .
C9 O3 Li1 118.88(12) . .
C8 O3 Li1 126.25(12) . .
C11 O4 C10 113.94(14) . .
C11 O4 Li1 113.90(12) . .
C10 O4 Li1 105.20(12) . .
C14 O5 C15 114.26(14) . .
C17 O6 C16 113.46(14) . .
C1 N1 C13 109.39(14) . .
C1 N1 C7 111.08(13) . .
C13 N1 C7 110.94(14) . .
C1 N1 Li1 100.75(12) . .
C13 N1 Li1 121.20(12) . .
C7 N1 Li1 102.88(12) . .
C6 N2 C12 110.94(14) . .
C6 N2 C18 110.18(14) . .
C12 N2 C18 109.39(14) . .
C6 N2 Li1 101.89(12) . .
C12 N2 Li1 100.03(12) . .
C18 N2 Li1 123.72(12) . .
N1 C1 C2 111.33(15) . .
N1 C1 H1A 108.3(9) . .
C2 C1 H1A 108.2(9) . .
N1 C1 H1B 111.9(10) . .
C2 C1 H1B 110.7(10) . .
H1A C1 H1B 106.1(13) . .
O1 C2 C1 106.70(15) . .
O1 C2 H2A 109.1(10) . .
C1 C2 H2A 110.6(11) . .
O1 C2 H2B 108.4(10) . .
C1 C2 H2B 110.3(10) . .
H2A C2 H2B 111.6(15) . .
O1 C3 C4 111.10(17) . .
O1 C3 H3A 105.8(11) . .
C4 C3 H3A 108.9(10) . .
O1 C3 H3B 112.1(11) . .
C4 C3 H3B 109.8(12) . .
H3A C3 H3B 109.0(16) . .
O2 C4 C3 106.99(16) . .
O2 C4 H4A 106.7(12) . .
C3 C4 H4A 115.4(12) . .
O2 C4 H4B 109.8(11) . .
C3 C4 H4B 107.8(11) . .
H4A C4 H4B 110.1(17) . .
O2 C5 C6 108.40(14) . .
O2 C5 H5A 108.5(10) . .
C6 C5 H5A 111.8(10) . .
O2 C5 H5B 109.0(11) . .
C6 C5 H5B 111.1(11) . .
H5A C5 H5B 108.0(15) . .
N2 C6 C5 113.38(15) . .
N2 C6 H6A 105.8(10) . .
C5 C6 H6A 110.9(10) . .
N2 C6 H6B 109.2(11) . .
C5 C6 H6B 109.1(11) . .
H6A C6 H6B 108.2(14) . .
N1 C7 C8 112.43(14) . .
N1 C7 H7A 105.9(10) . .
C8 C7 H7A 110.6(10) . .
N1 C7 H7B 110.6(9) . .
C8 C7 H7B 108.4(9) . .
H7A C7 H7B 108.8(13) . .
O3 C8 C7 107.28(13) . .
O3 C8 H8A 109.6(10) . .
C7 C8 H8A 112.0(10) . .
O3 C8 H8B 110.4(9) . .
C7 C8 H8B 109.8(9) . .
H8A C8 H8B 107.7(14) . .
O3 C9 C10 106.26(14) . .
O3 C9 H9A 108.2(9) . .
C10 C9 H9A 115.2(9) . .
O3 C9 H9B 109.6(9) . .
C10 C9 H9B 109.0(9) . .
H9A C9 H9B 108.5(13) . .
O4 C10 C9 111.02(14) . .
O4 C10 H10A 104.4(10) . .
C9 C10 H10A 110.6(10) . .
O4 C10 H10B 113.0(10) . .
C9 C10 H10B 106.6(10) . .
H10A C10 H10B 111.3(14) . .
O4 C11 C12 107.62(15) . .
O4 C11 H11A 109.8(11) . .
C12 C11 H11A 111.1(12) . .
O4 C11 H11B 109.2(10) . .
C12 C11 H11B 107.3(10) . .
H11A C11 H11B 111.7(15) . .
N2 C12 C11 111.11(14) . .
N2 C12 H12A 108.2(10) . .
C11 C12 H12A 109.0(10) . .
N2 C12 H12B 113.6(10) . .
C11 C12 H12B 109.5(10) . .
H12A C12 H12B 105.2(13) . .
N1 C13 C14 114.86(15) . .
N1 C13 H13A 104.3(10) . .
C14 C13 H13A 107.9(10) . .
N1 C13 H13B 111.0(11) . .
C14 C13 H13B 110.4(11) . .
H13A C13 H13B 107.9(15) . .
O5 C14 C13 110.12(15) . .
O5 C14 H14A 107.5(11) . .
C13 C14 H14A 109.5(12) . .
O5 C14 H14B 111.4(10) . .
C13 C14 H14B 110.1(10) . .
H14A C14 H14B 108.1(15) . .
O5 C15 C16 112.11(16) . .
O5 C15 H15A 108.3(10) . .
C16 C15 H15A 112.7(9) . .
O5 C15 H15B 108.7(10) . .
C16 C15 H15B 106.5(11) . .
H15A C15 H15B 108.4(14) . .
O6 C16 C15 109.69(17) . .
O6 C16 H16A 111.9(11) . .
C15 C16 H16A 108.5(11) . .
O6 C16 H16B 110.8(10) . .
C15 C16 H16B 109.6(11) . .
H16A C16 H16B 106.3(16) . .
O6 C17 C18 110.72(16) . .
O6 C17 H17A 110.1(10) . .
C18 C17 H17A 106.6(10) . .
O6 C17 H17B 110.3(10) . .
C18 C17 H17B 109.9(9) . .
H17A C17 H17B 109.0(14) . .
N2 C18 C17 114.99(15) . .
N2 C18 H18A 108.4(11) . .
C17 C18 H18A 104.5(10) . .
N2 C18 H18B 110.1(10) . .
C17 C18 H18B 110.1(10) . .
H18A C18 H18B 108.5(15) . .
O11 Li2 O10 154.37(18) . .
O11 Li2 O8 82.36(11) . .
O10 Li2 O8 107.27(13) . .
O11 Li2 O7 121.84(15) . .
O10 Li2 O7 83.69(10) . .
O8 Li2 O7 69.59(10) . .
O11 Li2 O9 96.50(12) . .
O10 Li2 O9 71.96(10) . .
O8 Li2 O9 175.39(17) . .
O7 Li2 O9 114.60(14) . .
O11 Li2 N3 75.64(10) . .
O10 Li2 N3 118.92(14) . .
O8 Li2 N3 114.02(13) . .
O7 Li2 N3 71.58(10) . .
O9 Li2 N3 69.85(9) . .
C20 O7 C21 112.40(13) . .
C20 O7 Li2 112.77(12) . .
C21 O7 Li2 113.96(12) . .
C23 O8 C22 113.57(12) . .
C23 O8 Li2 118.52(13) . .
C22 O8 Li2 114.56(13) . .
C27 O9 C26 113.98(13) . .
C27 O9 Li2 108.77(11) . .
C26 O9 Li2 115.76(12) . .
C28 O10 C29 113.72(13) . .
C28 O10 Li2 114.87(12) . .
C29 O10 Li2 118.05(13) . .
C32 O11 C33 113.89(13) . .
C32 O11 Li2 108.13(13) . .
C33 O11 Li2 123.31(14) . .
C35 O12 C34 113.70(14) . .
C25 N3 C19 110.78(13) . .
C25 N3 C31 112.93(13) . .
C19 N3 C31 112.23(14) . .
C25 N3 Li2 109.59(12) . .
C19 N3 Li2 107.96(12) . .
C31 N3 Li2 102.94(12) . .
C30 N4 C36 113.19(14) . .
C30 N4 C24 112.44(13) . .
C36 N4 C24 111.60(13) . .
N3 C19 C20 110.68(15) . .
N3 C19 H19A 108.4(9) . .
C20 C19 H19A 108.5(9) . .
N3 C19 H19B 111.0(9) . .
C20 C19 H19B 108.6(9) . .
H19A C19 H19B 109.6(13) . .
O7 C20 C19 111.19(14) . .
O7 C20 H20A 104.7(9) . .
C19 C20 H20A 110.2(9) . .
O7 C20 H20B 109.5(10) . .
C19 C20 H20B 109.3(9) . .
H20A C20 H20B 111.7(13) . .
O7 C21 C22 107.22(14) . .
O7 C21 H21A 110.0(10) . .
C22 C21 H21A 111.6(10) . .
O7 C21 H21B 108.8(11) . .
C22 C21 H21B 110.1(10) . .
H21A C21 H21B 109.0(14) . .
O8 C22 C21 106.63(13) . .
O8 C22 H22A 110.4(9) . .
C21 C22 H22A 111.2(10) . .
O8 C22 H22B 108.8(9) . .
C21 C22 H22B 110.1(10) . .
H22A C22 H22B 109.6(13) . .
O8 C23 C24 111.93(14) . .
O8 C23 H23A 106.6(9) . .
C24 C23 H23A 109.3(9) . .
O8 C23 H23B 106.8(9) . .
C24 C23 H23B 111.5(9) . .
H23A C23 H23B 110.6(13) . .
N4 C24 C23 110.68(13) . .
N4 C24 H24A 109.1(9) . .
C23 C24 H24A 109.5(9) . .
N4 C24 H24B 110.4(9) . .
C23 C24 H24B 110.8(9) . .
H24A C24 H24B 106.2(12) . .
N3 C25 C26 111.24(14) . .
N3 C25 H25A 107.8(9) . .
C26 C25 H25A 109.5(9) . .
N3 C25 H25B 110.4(9) . .
C26 C25 H25B 108.2(9) . .
H25A C25 H25B 109.7(13) . .
O9 C26 C25 111.17(13) . .
O9 C26 H26A 105.5(9) . .
C25 C26 H26A 111.1(9) . .
O9 C26 H26B 110.4(10) . .
C25 C26 H26B 108.1(10) . .
H26A C26 H26B 110.6(13) . .
O9 C27 C28 106.35(14) . .
O9 C27 H27A 111.3(9) . .
C28 C27 H27A 111.0(9) . .
O9 C27 H27B 111.1(9) . .
C28 C27 H27B 109.2(9) . .
H27A C27 H27B 107.9(13) . .
O10 C28 C27 106.95(14) . .
O10 C28 H28A 111.4(10) . .
C27 C28 H28A 109.5(9) . .
O10 C28 H28B 110.0(10) . .
C27 C28 H28B 111.4(10) . .
H28A C28 H28B 107.6(14) . .
O10 C29 C30 112.94(13) . .
O10 C29 H29A 105.1(8) . .
C30 C29 H29A 110.8(8) . .
O10 C29 H29B 108.9(10) . .
C30 C29 H29B 109.5(10) . .
H29A C29 H29B 109.4(12) . .
N4 C30 C29 110.89(14) . .
N4 C30 H30A 107.9(9) . .
C29 C30 H30A 109.6(9) . .
N4 C30 H30B 112.0(11) . .
C29 C30 H30B 107.8(11) . .
H30A C30 H30B 108.7(14) . .
N3 C31 C32 110.05(14) . .
N3 C31 H31A 109.7(10) . .
C32 C31 H31A 107.4(10) . .
N3 C31 H31B 110.5(10) . .
C32 C31 H31B 109.1(10) . .
H31A C31 H31B 110.1(14) . .
O11 C32 C31 111.78(15) . .
O11 C32 H32A 104.6(10) . .
C31 C32 H32A 110.2(10) . .
O11 C32 H32B 109.9(10) . .
C31 C32 H32B 111.5(10) . .
H32A C32 H32B 108.5(14) . .
O11 C33 C34 108.82(14) . .
O11 C33 H33A 111.5(10) . .
C34 C33 H33A 112.3(10) . .
O11 C33 H33B 108.2(10) . .
C34 C33 H33B 111.2(10) . .
H33A C33 H33B 104.8(14) . .
O12 C34 C33 108.65(15) . .
O12 C34 H34A 108.2(10) . .
C33 C34 H34A 111.6(10) . .
O12 C34 H34B 107.5(10) . .
C33 C34 H34B 111.2(10) . .
H34A C34 H34B 109.6(14) . .
O12 C35 C36 113.37(15) . .
O12 C35 H35A 105.3(9) . .
C36 C35 H35A 111.2(9) . .
O12 C35 H35B 109.2(10) . .
C36 C35 H35B 110.1(10) . .
H35A C35 H35B 107.4(14) . .
N4 C36 C35 112.64(15) . .
N4 C36 H36A 110.0(10) . .
C35 C36 H36A 109.3(10) . .
N4 C36 H36B 111.2(10) . .
C35 C36 H36B 108.1(10) . .
H36A C36 H36B 105.3(14) . .
O13 Li3 F3 91.15(13) . 3_565
O13 Li3 O17 111.42(14) . .
F3 Li3 O17 96.73(13) 3_565 .
O13 Li3 O21 126.61(15) . .
F3 Li3 O21 92.58(12) 3_565 .
O17 Li3 O21 120.92(14) . .
O13 Li3 O22 96.41(13) . .
F3 Li3 O22 171.07(15) 3_565 .
O17 Li3 O22 84.96(11) . .
O21 Li3 O22 79.10(10) . .
O13 Li3 C41 122.18(13) . .
F3 Li3 C41 116.57(13) 3_565 .
O17 Li3 C41 113.90(12) . .
O21 Li3 C41 23.99(6) . .
O22 Li3 C41 55.13(7) . .
C37 O13 Li3 158.90(15) . .
C37 O15 B1 110.34(14) . .
C38 O16 B1 110.55(15) . .
O13 C37 O15 125.68(16) . .
O13 C37 C38 126.29(18) . .
O15 C37 C38 108.01(16) . .
O14 C38 O16 128.2(2) . .
O14 C38 C37 123.9(2) . .
O16 C38 C37 107.82(17) . .
F1 B1 F2 111.53(18) . .
F1 B1 O16 110.73(19) . .
F2 B1 O16 110.50(17) . .
F1 B1 O15 110.71(16) . .
F2 B1 O15 109.83(17) . .
O16 B1 O15 103.24(16) . .
C39 O17 Li3 122.37(13) . .
C39 O19 B2 109.36(12) . .
C40 O20 B2 109.76(12) . .
O17 C39 O19 126.05(15) . .
O17 C39 C40 125.33(14) . .
O19 C39 C40 108.60(13) . .
O18 C40 O20 126.52(15) . .
O18 C40 C39 125.71(15) . .
O20 C40 C39 107.74(13) . .
F4 B2 F3 110.24(13) . .
F4 B2 O20 111.74(14) . .
F3 B2 O20 110.07(13) . .
F4 B2 O19 110.70(13) . .
F3 B2 O19 109.45(14) . .
O20 B2 O19 104.50(12) . .
B2 F3 Li3 135.54(12) . 3_565
C41 O21 Li3 111.25(13) . .
C42 O22 Li3 103.59(13) . .
C41 O23 B3 109.64(13) . .
C42 O24 B3 109.29(13) . .
O21 C41 O23 128.23(16) . .
O21 C41 C42 123.23(15) . .
O23 C41 C42 108.54(14) . .
O21 C41 Li3 44.75(10) . .
O23 C41 Li3 172.66(13) . .
C42 C41 Li3 78.51(11) . .
O22 C42 O24 127.93(16) . .
O22 C42 C41 122.76(15) . .
O24 C42 C41 109.30(14) . .
F5 B3 F6 112.24(15) . .
F5 B3 O24 110.88(15) . .
F6 B3 O24 109.93(16) . .
F5 B3 O23 109.96(16) . .
F6 B3 O23 110.27(15) . .
O24 B3 O23 103.21(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O3 2.001(3) .
Li1 O2 2.025(3) .
Li1 O1 2.157(3) .
Li1 O4 2.187(3) .
Li1 N1 2.400(3) .
Li1 N2 2.443(3) .
O1 C3 1.429(2) .
O1 C2 1.439(2) .
O2 C4 1.428(2) .
O2 C5 1.431(2) .
O3 C9 1.428(2) .
O3 C8 1.4286(19) .
O4 C11 1.430(2) .
O4 C10 1.431(2) .
O5 C14 1.426(2) .
O5 C15 1.428(2) .
O6 C17 1.415(2) .
O6 C16 1.433(2) .
N1 C1 1.472(2) .
N1 C13 1.476(2) .
N1 C7 1.477(2) .
N2 C6 1.472(2) .
N2 C12 1.478(2) .
N2 C18 1.483(2) .
C1 C2 1.504(3) .
C1 H1A 1.000(17) .
C1 H1B 1.030(17) .
C2 H2A 1.03(2) .
C2 H2B 1.006(19) .
C3 C4 1.502(3) .
C3 H3A 1.017(19) .
C3 H3B 0.97(2) .
C4 H4A 0.97(2) .
C4 H4B 0.98(2) .
C5 C6 1.502(3) .
C5 H5A 0.995(17) .
C5 H5B 0.95(2) .
C6 H6A 0.980(17) .
C6 H6B 0.975(18) .
C7 C8 1.511(2) .
C7 H7A 0.947(17) .
C7 H7B 1.017(16) .
C8 H8A 1.005(18) .
C8 H8B 0.997(17) .
C9 C10 1.507(3) .
C9 H9A 0.999(16) .
C9 H9B 1.016(16) .
C10 H10A 1.012(19) .
C10 H10B 1.017(18) .
C11 C12 1.503(3) .
C11 H11A 0.920(19) .
C11 H11B 0.989(18) .
C12 H12A 0.967(17) .
C12 H12B 1.019(18) .
C13 C14 1.497(3) .
C13 H13A 1.01(2) .
C13 H13B 0.964(19) .
C14 H14A 1.00(2) .
C14 H14B 0.953(17) .
C15 C16 1.495(3) .
C15 H15A 0.994(18) .
C15 H15B 1.005(19) .
C16 H16A 0.98(2) .
C16 H16B 1.01(2) .
C17 C18 1.501(3) .
C17 H17A 0.990(18) .
C17 H17B 0.977(17) .
C18 H18A 0.980(19) .
C18 H18B 0.968(18) .
Li2 O11 2.105(3) .
Li2 O10 2.175(3) .
Li2 O8 2.339(3) .
Li2 O7 2.346(3) .
Li2 O9 2.405(3) .
Li2 N3 2.548(4) .
O7 C20 1.427(2) .
O7 C21 1.429(2) .
O8 C23 1.429(2) .
O8 C22 1.4296(19) .
O9 C27 1.415(2) .
O9 C26 1.429(2) .
O10 C28 1.4275(19) .
O10 C29 1.4326(19) .
O11 C32 1.433(2) .
O11 C33 1.434(2) .
O12 C35 1.416(2) .
O12 C34 1.420(2) .
N3 C25 1.466(2) .
N3 C19 1.468(2) .
N3 C31 1.469(2) .
N4 C30 1.459(2) .
N4 C36 1.463(2) .
N4 C24 1.466(2) .
C19 C20 1.510(2) .
C19 H19A 0.951(16) .
C19 H19B 0.976(16) .
C20 H20A 0.976(16) .
C20 H20B 0.970(17) .
C21 C22 1.488(3) .
C21 H21A 0.991(17) .
C21 H21B 0.952(18) .
C22 H22A 0.952(16) .
C22 H22B 0.974(17) .
C23 C24 1.509(2) .
C23 H23A 0.978(16) .
C23 H23B 0.988(17) .
C24 H24A 0.966(15) .
C24 H24B 1.013(17) .
C25 C26 1.505(2) .
C25 H25A 0.976(15) .
C25 H25B 1.011(16) .
C26 H26A 1.013(16) .
C26 H26B 0.976(18) .
C27 C28 1.493(2) .
C27 H27A 1.008(16) .
C27 H27B 1.003(17) .
C28 H28A 0.996(18) .
C28 H28B 0.983(17) .
C29 C30 1.505(2) .
C29 H29A 1.003(15) .
C29 H29B 0.960(17) .
C30 H30A 1.016(17) .
C30 H30B 0.976(18) .
C31 C32 1.505(3) .
C31 H31A 1.016(18) .
C31 H31B 0.954(18) .
C32 H32A 0.923(16) .
C32 H32B 0.975(18) .
C33 C34 1.484(3) .
C33 H33A 1.03(2) .
C33 H33B 0.962(17) .
C34 H34A 0.952(18) .
C34 H34B 0.961(18) .
C35 C36 1.508(2) .
C35 H35A 1.048(18) .
C35 H35B 0.989(18) .
C36 H36A 0.956(17) .
C36 H36B 0.964(18) .
Li3 O13 1.933(3) .
Li3 F3 1.947(3) 3_565
Li3 O17 2.001(3) .
Li3 O21 2.091(3) .
Li3 O22 2.348(3) .
Li3 C41 2.768(3) .
O13 C37 1.202(2) .
O14 C38 1.198(3) .
O15 C37 1.291(2) .
O15 B1 1.494(2) .
O16 C38 1.306(3) .
O16 B1 1.469(3) .
C37 C38 1.524(3) .
B1 F1 1.360(3) .
B1 F2 1.365(3) .
O17 C39 1.2083(19) .
O18 C40 1.1991(18) .
O19 C39 1.3059(19) .
O19 B2 1.497(2) .
O20 C40 1.3215(19) .
O20 B2 1.478(2) .
C39 C40 1.533(2) .
B2 F4 1.3594(19) .
B2 F3 1.392(2) .
F3 Li3 1.947(3) 3_565
O21 C41 1.2077(19) .
O22 C42 1.2045(19) .
O23 C41 1.3044(19) .
O23 B3 1.513(2) .
O24 C42 1.3054(19) .
O24 B3 1.506(2) .
C41 C42 1.520(2) .
B3 F5 1.359(2) .
B3 F6 1.362(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Li1 O1 C3 150.99(14) . .
O2 Li1 O1 C3 -28.98(14) . .
O4 Li1 O1 C3 72.68(14) . .
N1 Li1 O1 C3 -138.09(13) . .
N2 Li1 O1 C3 6.8(3) . .
O3 Li1 O1 C2 -85.50(16) . .
O2 Li1 O1 C2 94.53(14) . .
O4 Li1 O1 C2 -163.81(13) . .
N1 Li1 O1 C2 -14.58(14) . .
N2 Li1 O1 C2 130.3(2) . .
O3 Li1 O2 C4 5(7) . .
O1 Li1 O2 C4 5.63(17) . .
O4 Li1 O2 C4 -82.37(17) . .
N1 Li1 O2 C4 78.86(18) . .
N2 Li1 O2 C4 -154.28(14) . .
O3 Li1 O2 C5 168(7) . .
O1 Li1 O2 C5 169.54(14) . .
O4 Li1 O2 C5 81.53(18) . .
N1 Li1 O2 C5 -117.24(16) . .
N2 Li1 O2 C5 9.62(16) . .
O2 Li1 O3 C9 -87(7) . .
O1 Li1 O3 C9 -88.40(15) . .
O4 Li1 O3 C9 -0.13(15) . .
N1 Li1 O3 C9 -162.00(12) . .
N2 Li1 O3 C9 71.36(17) . .
O2 Li1 O3 C8 83(7) . .
O1 Li1 O3 C8 81.79(18) . .
O4 Li1 O3 C8 170.06(13) . .
N1 Li1 O3 C8 8.19(17) . .
N2 Li1 O3 C8 -118.45(15) . .
O3 Li1 O4 C11 100.32(14) . .
O2 Li1 O4 C11 -81.06(16) . .
O1 Li1 O4 C11 -159.14(12) . .
N1 Li1 O4 C11 133.8(3) . .
N2 Li1 O4 C11 -11.13(14) . .
O3 Li1 O4 C10 -25.15(14) . .
O2 Li1 O4 C10 153.48(13) . .
O1 Li1 O4 C10 75.39(13) . .
N1 Li1 O4 C10 8.3(3) . .
N2 Li1 O4 C10 -136.59(12) . .
O3 Li1 N1 C1 87.35(13) . .
O2 Li1 N1 C1 -91.30(15) . .
O1 Li1 N1 C1 -17.49(13) . .
O4 Li1 N1 C1 53.1(3) . .
N2 Li1 N1 C1 -172.81(16) . .
O3 Li1 N1 C13 -151.98(14) . .
O2 Li1 N1 C13 29.4(2) . .
O1 Li1 N1 C13 103.18(15) . .
O4 Li1 N1 C13 173.8(2) . .
N2 Li1 N1 C13 -52.1(2) . .
O3 Li1 N1 C7 -27.43(13) . .
O2 Li1 N1 C7 153.92(13) . .
O1 Li1 N1 C7 -132.26(12) . .
O4 Li1 N1 C7 -61.6(3) . .
N2 Li1 N1 C7 72.42(19) . .
O3 Li1 N2 C6 152.55(14) . .
O2 Li1 N2 C6 -27.96(13) . .
O1 Li1 N2 C6 -64.6(3) . .
O4 Li1 N2 C6 -134.49(12) . .
N1 Li1 N2 C6 69.16(19) . .
O3 Li1 N2 C12 -93.37(15) . .
O2 Li1 N2 C12 86.12(13) . .
O1 Li1 N2 C12 49.5(3) . .
O4 Li1 N2 C12 -20.40(12) . .
N1 Li1 N2 C12 -176.76(16) . .
O3 Li1 N2 C18 28.2(2) . .
O2 Li1 N2 C18 -152.32(14) . .
O1 Li1 N2 C18 171.1(2) . .
O4 Li1 N2 C18 101.15(15) . .
N1 Li1 N2 C18 -55.2(2) . .
C13 N1 C1 C2 -81.38(18) . .
C7 N1 C1 C2 155.82(15) . .
Li1 N1 C1 C2 47.37(18) . .
C3 O1 C2 C1 163.25(16) . .
Li1 O1 C2 C1 44.1(2) . .
N1 C1 C2 O1 -64.3(2) . .
C2 O1 C3 C4 -75.1(2) . .
Li1 O1 C3 C4 48.3(2) . .
C5 O2 C4 C3 -147.52(16) . .
Li1 O2 C4 C3 18.1(2) . .
O1 C3 C4 O2 -44.7(2) . .
C4 O2 C5 C6 175.87(16) . .
Li1 O2 C5 C6 11.5(2) . .
C12 N2 C6 C5 -61.52(19) . .
C18 N2 C6 C5 177.20(15) . .
Li1 N2 C6 C5 44.21(17) . .
O2 C5 C6 N2 -40.1(2) . .
C1 N1 C7 C8 -63.06(18) . .
C13 N1 C7 C8 175.04(14) . .
Li1 N1 C7 C8 44.00(16) . .
C9 O3 C8 C7 -176.08(14) . .
Li1 O3 C8 C7 13.3(2) . .
N1 C7 C8 O3 -40.16(19) . .
C8 O3 C9 C10 -147.18(14) . .
Li1 O3 C9 C10 24.2(2) . .
C11 O4 C10 C9 -79.20(18) . .
Li1 O4 C10 C9 46.24(18) . .
O3 C9 C10 O4 -47.10(19) . .
C10 O4 C11 C12 161.82(14) . .
Li1 O4 C11 C12 41.13(19) . .
C6 N2 C12 C11 156.57(16) . .
C18 N2 C12 C11 -81.68(19) . .
Li1 N2 C12 C11 49.61(18) . .
O4 C11 C12 N2 -64.4(2) . .
C1 N1 C13 C14 167.46(15) . .
C7 N1 C13 C14 -69.65(19) . .
Li1 N1 C13 C14 51.1(2) . .
C15 O5 C14 C13 -169.70(15) . .
N1 C13 C14 O5 85.1(2) . .
C14 O5 C15 C16 91.78(19) . .
C17 O6 C16 C15 149.70(16) . .
O5 C15 C16 O6 -73.3(2) . .
C16 O6 C17 C18 168.20(15) . .
C6 N2 C18 C17 -87.52(19) . .
C12 N2 C18 C17 150.27(16) . .
Li1 N2 C18 C17 33.1(2) . .
O6 C17 C18 N2 65.7(2) . .
O11 Li2 O7 C20 -79.6(2) . .
O10 Li2 O7 C20 102.78(13) . .
O8 Li2 O7 C20 -146.13(12) . .
O9 Li2 O7 C20 35.94(17) . .
N3 Li2 O7 C20 -20.56(13) . .
O11 Li2 O7 C21 50.1(2) . .
O10 Li2 O7 C21 -127.52(12) . .
O8 Li2 O7 C21 -16.44(13) . .
O9 Li2 O7 C21 165.64(13) . .
N3 Li2 O7 C21 109.13(12) . .
O11 Li2 O8 C23 76.85(15) . .
O10 Li2 O8 C23 -78.78(17) . .
O7 Li2 O8 C23 -154.99(11) . .
O9 Li2 O8 C23 0.8(18) . .
N3 Li2 O8 C23 147.35(13) . .
O11 Li2 O8 C22 -144.68(12) . .
O10 Li2 O8 C22 59.69(18) . .
O7 Li2 O8 C22 -16.52(13) . .
O9 Li2 O8 C22 139.3(17) . .
N3 Li2 O8 C22 -74.18(16) . .
O11 Li2 O9 C27 -171.85(13) . .
O10 Li2 O9 C27 -15.33(13) . .
O8 Li2 O9 C27 -96.4(17) . .
O7 Li2 O9 C27 58.64(17) . .
N3 Li2 O9 C27 116.07(11) . .
O11 Li2 O9 C26 58.31(16) . .
O10 Li2 O9 C26 -145.17(12) . .
O8 Li2 O9 C26 133.8(17) . .
O7 Li2 O9 C26 -71.20(16) . .
N3 Li2 O9 C26 -13.77(13) . .
O11 Li2 O10 C28 47.4(4) . .
O8 Li2 O10 C28 156.39(13) . .
O7 Li2 O10 C28 -137.30(12) . .
O9 Li2 O10 C28 -18.84(14) . .
N3 Li2 O10 C28 -72.41(18) . .
O11 Li2 O10 C29 -91.2(4) . .
O8 Li2 O10 C29 17.85(19) . .
O7 Li2 O10 C29 84.16(14) . .
O9 Li2 O10 C29 -157.38(11) . .
N3 Li2 O10 C29 149.06(13) . .
O10 Li2 O11 C32 -160.6(4) . .
O8 Li2 O11 C32 85.05(13) . .
O7 Li2 O11 C32 24.9(2) . .
O9 Li2 O11 C32 -99.45(14) . .
N3 Li2 O11 C32 -32.22(13) . .
O10 Li2 O11 C33 -24.1(5) . .
O8 Li2 O11 C33 -138.48(14) . .
O7 Li2 O11 C33 161.35(15) . .
O9 Li2 O11 C33 37.02(19) . .
N3 Li2 O11 C33 104.24(15) . .
O11 Li2 N3 C25 -117.38(12) . .
O10 Li2 N3 C25 39.81(18) . .
O8 Li2 N3 C25 167.94(12) . .
O7 Li2 N3 C25 111.37(11) . .
O9 Li2 N3 C25 -14.76(11) . .
O11 Li2 N3 C19 121.88(13) . .
O10 Li2 N3 C19 -80.93(18) . .
O8 Li2 N3 C19 47.20(17) . .
O7 Li2 N3 C19 -9.37(13) . .
O9 Li2 N3 C19 -135.50(12) . .
O11 Li2 N3 C31 3.02(13) . .
O10 Li2 N3 C31 160.21(15) . .
O8 Li2 N3 C31 -71.65(15) . .
O7 Li2 N3 C31 -128.23(11) . .
O9 Li2 N3 C31 105.64(11) . .
C25 N3 C19 C20 -83.47(17) . .
C31 N3 C19 C20 149.27(15) . .
Li2 N3 C19 C20 36.52(18) . .
C21 O7 C20 C19 -81.64(17) . .
Li2 O7 C20 C19 48.84(19) . .
N3 C19 C20 O7 -58.5(2) . .
C20 O7 C21 C22 175.13(13) . .
Li2 O7 C21 C22 45.25(17) . .
C23 O8 C22 C21 -174.36(14) . .
Li2 O8 C22 C21 45.10(18) . .
O7 C21 C22 O8 -58.11(18) . .
C22 O8 C23 C24 -78.23(18) . .
Li2 O8 C23 C24 60.63(17) . .
C30 N4 C24 C23 141.63(15) . .
C36 N4 C24 C23 -89.93(17) . .
O8 C23 C24 N4 -63.75(18) . .
C19 N3 C25 C26 159.46(14) . .
C31 N3 C25 C26 -73.67(18) . .
Li2 N3 C25 C26 40.45(16) . .
C27 O9 C26 C25 -86.80(18) . .
Li2 O9 C26 C25 40.48(19) . .
N3 C25 C26 O9 -54.73(19) . .
C26 O9 C27 C28 175.10(14) . .
Li2 O9 C27 C28 44.29(17) . .
C29 O10 C28 C27 -170.26(13) . .
Li2 O10 C28 C27 49.40(18) . .
O9 C27 C28 O10 -61.66(17) . .
C28 O10 C29 C30 -71.90(18) . .
Li2 O10 C29 C30 67.09(19) . .
C36 N4 C30 C29 149.68(14) . .
C24 N4 C30 C29 -82.72(17) . .
O10 C29 C30 N4 -58.69(19) . .
C25 N3 C31 C32 143.64(15) . .
C19 N3 C31 C32 -90.27(18) . .
Li2 N3 C31 C32 25.56(18) . .
C33 O11 C32 C31 -79.08(18) . .
Li2 O11 C32 C31 61.90(17) . .
N3 C31 C32 O11 -59.39(19) . .
C32 O11 C33 C34 -163.75(15) . .
Li2 O11 C33 C34 62.0(2) . .
C35 O12 C34 C33 166.57(14) . .
O11 C33 C34 O12 -64.9(2) . .
C34 O12 C35 C36 -77.31(19) . .
C30 N4 C36 C35 -75.49(19) . .
C24 N4 C36 C35 156.46(15) . .
O12 C35 C36 N4 -53.5(2) . .
F3 Li3 O13 C37 -126.2(4) 3_565 .
O17 Li3 O13 C37 136.1(4) . .
O21 Li3 O13 C37 -32.1(5) . .
O22 Li3 O13 C37 49.1(4) . .
C41 Li3 O13 C37 -3.4(5) . .
Li3 O13 C37 O15 -169.4(3) . .
Li3 O13 C37 C38 8.8(5) . .
B1 O15 C37 O13 177.28(17) . .
B1 O15 C37 C38 -1.22(19) . .
B1 O16 C38 O14 -176.5(3) . .
B1 O16 C38 C37 1.1(2) . .
O13 C37 C38 O14 -0.7(4) . .
O15 C37 C38 O14 177.8(2) . .
O13 C37 C38 O16 -178.42(17) . .
O15 C37 C38 O16 0.1(2) . .
C38 O16 B1 F1 -120.3(2) . .
C38 O16 B1 F2 115.6(2) . .
C38 O16 B1 O15 -1.8(2) . .
C37 O15 B1 F1 120.36(18) . .
C37 O15 B1 F2 -116.04(17) . .
C37 O15 B1 O16 1.8(2) . .
O13 Li3 O17 C39 -161.69(14) . .
F3 Li3 O17 C39 104.41(15) 3_565 .
O21 Li3 O17 C39 7.3(2) . .
O22 Li3 O17 C39 -66.78(16) . .
C41 Li3 O17 C39 -18.6(2) . .
Li3 O17 C39 O19 -9.0(2) . .
Li3 O17 C39 C40 169.32(14) . .
B2 O19 C39 O17 178.83(15) . .
B2 O19 C39 C40 0.25(16) . .
B2 O20 C40 O18 179.84(15) . .
B2 O20 C40 C39 -1.78(16) . .
O17 C39 C40 O18 0.8(3) . .
O19 C39 C40 O18 179.37(15) . .
O17 C39 C40 O20 -177.60(14) . .
O19 C39 C40 O20 0.98(16) . .
C40 O20 B2 F4 121.65(14) . .
C40 O20 B2 F3 -115.52(14) . .
C40 O20 B2 O19 1.91(16) . .
C39 O19 B2 F4 -121.70(14) . .
C39 O19 B2 F3 116.59(13) . .
C39 O19 B2 O20 -1.26(16) . .
F4 B2 F3 Li3 -155.61(15) . 3_565
O20 B2 F3 Li3 80.7(2) . 3_565
O19 B2 F3 Li3 -33.6(2) . 3_565
O13 Li3 O21 C41 87.8(2) . .
F3 Li3 O21 C41 -178.81(13) 3_565 .
O17 Li3 O21 C41 -79.39(19) . .
O22 Li3 O21 C41 -2.07(14) . .
O13 Li3 O22 C42 -124.45(14) . .
F3 Li3 O22 C42 23.2(10) 3_565 .
O17 Li3 O22 C42 124.52(14) . .
O21 Li3 O22 C42 1.68(14) . .
C41 Li3 O22 C42 0.65(12) . .
Li3 O21 C41 O23 -177.12(16) . .
Li3 O21 C41 C42 2.3(2) . .
B3 O23 C41 O21 -179.99(18) . .
B3 O23 C41 C42 0.52(18) . .
B3 O23 C41 Li3 163.9(10) . .
O13 Li3 C41 O21 -108.6(2) . .
F3 Li3 C41 O21 1.33(14) 3_565 .
O17 Li3 C41 O21 112.73(19) . .
O22 Li3 C41 O21 177.52(17) . .
O13 Li3 C41 O23 -90.6(11) . .
F3 Li3 C41 O23 19.4(11) 3_565 .
O17 Li3 C41 O23 130.8(10) . .
O21 Li3 C41 O23 18.0(10) . .
O22 Li3 C41 O23 -164.5(11) . .
O13 Li3 C41 C42 73.36(17) . .
F3 Li3 C41 C42 -176.70(16) 3_565 .
O17 Li3 C41 C42 -65.30(15) . .
O21 Li3 C41 C42 -178.03(18) . .
O22 Li3 C41 C42 -0.51(9) . .
Li3 O22 C42 O24 179.28(17) . .
Li3 O22 C42 C41 -1.2(2) . .
B3 O24 C42 O22 -178.58(18) . .
B3 O24 C42 C41 1.81(19) . .
O21 C41 C42 O22 -0.7(3) . .
O23 C41 C42 O22 178.84(16) . .
Li3 C41 C42 O22 0.97(17) . .
O21 C41 C42 O24 178.95(16) . .
O23 C41 C42 O24 -1.53(19) . .
Li3 C41 C42 O24 -179.39(14) . .
C42 O24 B3 F5 -119.15(16) . .
C42 O24 B3 F6 116.16(16) . .
C42 O24 B3 O23 -1.46(18) . .
C41 O23 B3 F5 118.82(15) . .
C41 O23 B3 F6 -116.89(16) . .
C41 O23 B3 O24 0.48(18) . .
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 0.500 0.031 0.500 405 85 ' '
2 0.500 0.014 0.000 405 85 ' '
