#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208772.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_2208772
loop_
_publ_author_name
'Grossie, David A.'
'Feld, William A.'
'Scanlon, Lawrence'
'Sandi, Giselle'
'Wawrzak, Zdzislaw'
_publ_section_title
;Di-μ-acetone-κ²O:O-bis[(acetone-κO)aqualithium(I)]
 di-μ-acetone-κ²O:O-bis[diaqualithium(I)]
 tetrakis{[phthalocyaninato(2{-})-κ⁴N,N',N'',N''']lithiate(I)}
;
_journal_coeditor_code           XU6105
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m827
_journal_page_last               m829
_journal_paper_doi               10.1107/S1600536806008488
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Li2 (C3 H6 O)4 (H2 O)2] [Li2 (C3 H6 O)2 (H2 O)4] [Li (C32 H16 N8)]4'
_chemical_formula_moiety
'C12 H28 Li2 O6 2+, C6 H20 Li2 O6 2+, 4C32 H16 Li N8 -'
_chemical_formula_sum            'C146 H112 Li8 N32 O12'
_chemical_formula_weight         2562.20
_chemical_name_systematic
;
Di-μ-acetone-κ²O:O-bis[(acetone-\kO)aqualithium(I)]
di-μ-acetone-κ²O:O-bis[diaqualithium(I)]
tetrakis{[phthalocyaninato(2-)-κ⁴N,N',N'',N''']lithiate(I)}
;
_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                101.5838(9)
_cell_angle_beta                 94.1351(9)
_cell_angle_gamma                92.3054(9)
_cell_formula_units_Z            1
_cell_length_a                   12.8017(6)
_cell_length_b                   14.3637(7)
_cell_length_c                   17.3859(8)
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.2
_cell_volume                     3118.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), MERCURY (Bruno et al.,
2002) and
OSCAIL (McArdle, 1995)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       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  0.019
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37676
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         18798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0881P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                15504
_reflns_number_total             18798
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6105.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (280
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (340 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (280
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (340 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208772
_cod_database_fobs_code          2208772
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 0.51818(14) 0.95205(13) 0.06887(11) 0.0182(3) Uani d . 1 . 1
N N1 0.63594(7) 0.87772(6) 0.02443(5) 0.01421(16) Uani d . 1 A 1
N N2 0.42809(7) 0.88277(6) -0.02491(5) 0.01472(16) Uani d . 1 . 1
N N3 0.39241(7) 0.98926(6) 0.12432(5) 0.01461(16) Uani d . 1 A 1
N N4 0.60172(7) 0.99048(6) 0.17084(5) 0.01480(16) Uani d . 1 A 1
N N5 0.55504(7) 0.79554(6) -0.10245(5) 0.01400(15) Uani d . 1 A 1
N N6 0.25786(7) 0.92698(6) 0.01849(5) 0.01488(16) Uani d . 1 A 1
N N7 0.47216(7) 1.07087(6) 0.25146(5) 0.01536(16) Uani d . 1 A 1
N N8 0.76920(7) 0.92923(6) 0.13275(5) 0.01469(16) Uani d . 1 A 1
C C1 0.91086(8) 0.81084(7) 0.01437(6) 0.01707(19) Uani d . 1 A 1
C C1A 0.80507(8) 0.82906(7) 0.00680(6) 0.01430(17) Uani d . 1 A 1
C C1B 0.73572(8) 0.88376(7) 0.06007(6) 0.01375(17) Uani d . 1 A 1
C C2 0.95097(8) 0.75106(8) -0.04869(6) 0.0199(2) Uani d . 1 A 1
C C3 0.88799(9) 0.71209(8) -0.11808(6) 0.0199(2) Uani d . 1 A 1
C C4 0.78270(8) 0.73159(7) -0.12614(6) 0.01721(19) Uani d . 1 A 1
C C4A 0.74215(8) 0.78990(7) -0.06255(6) 0.01419(17) Uani d . 1 A 1
C C4B 0.63717(8) 0.82283(7) -0.04891(6) 0.01341(17) Uani d . 1 A 1
C C5 0.35380(9) 0.72500(7) -0.21886(6) 0.01827(19) Uani d . 1 A 1
C C5A 0.36664(8) 0.78553(7) -0.14500(6) 0.01488(18) Uani d . 1 A 1
C C5B 0.45806(8) 0.82259(7) -0.08982(6) 0.01423(17) Uani d . 1 A 1
C C6 0.25205(9) 0.70552(8) -0.25454(7) 0.0213(2) Uani d . 1 A 1
C C7 0.16585(9) 0.74582(8) -0.21762(7) 0.0217(2) Uani d . 1 A 1
C C8 0.17871(8) 0.80576(8) -0.14387(6) 0.01820(19) Uani d . 1 A 1
C C8A 0.28013(8) 0.82463(7) -0.10836(6) 0.01452(17) Uani d . 1 A 1
C C8B 0.32113(8) 0.88364(7) -0.03288(6) 0.01413(17) Uani d . 1 A 1
C C9 0.11182(8) 1.03022(8) 0.13601(6) 0.01822(19) Uani d . 1 A 1
C C9A 0.22005(8) 1.02365(7) 0.14426(6) 0.01516(18) Uani d . 1 A 1
C C9B 0.29237(8) 0.97605(7) 0.09026(6) 0.01421(17) Uani d . 1 A 1
C C10 0.06521(9) 1.08280(8) 0.19914(7) 0.0212(2) Uani d . 1 A 1
C C11 0.12563(9) 1.12829(8) 0.26778(7) 0.0220(2) Uani d . 1 A 1
C C12 0.23408(9) 1.12171(8) 0.27567(6) 0.0196(2) Uani d . 1 A 1
C C12A 0.28122(8) 1.06797(7) 0.21296(6) 0.01561(18) Uani d . 1 A 1
C C12B 0.38983(8) 1.04333(7) 0.19806(6) 0.01441(17) Uani d . 1 A 1
C C13A 0.66046(8) 1.07138(7) 0.29700(6) 0.01592(18) Uani d . 1 A 1
C C13B 0.57066(8) 1.04546(7) 0.23774(6) 0.01468(18) Uani d . 1 A 1
C C13 0.67386(9) 1.12744(8) 0.37277(6) 0.0195(2) Uani d . 1 A 1
C C14 0.77320(9) 1.13621(8) 0.41220(6) 0.0228(2) Uani d . 1 A 1
C C15 0.85765(9) 1.08972(9) 0.37742(7) 0.0229(2) Uani d . 1 A 1
C C16 0.84495(8) 1.03419(8) 0.30188(6) 0.0196(2) Uani d . 1 A 1
C C16A 0.74570(8) 1.02659(7) 0.26195(6) 0.01591(18) Uani d . 1 A 1
C C16B 0.70627(8) 0.97780(7) 0.18267(6) 0.01423(17) Uani d . 1 A 1
H H1 0.9549(12) 0.8383(10) 0.0626(9) 0.024(4) Uiso d . 1 B 1
H H2 1.0249(12) 0.7337(11) -0.0447(9) 0.026(4) Uiso d . 1 C 1
H H3 0.9181(12) 0.6697(11) -0.1633(9) 0.024(4) Uiso d . 1 D 1
H H4 0.7410(12) 0.7057(10) -0.1741(9) 0.024(4) Uiso d . 1 E 1
H H5 0.4112(12) 0.6993(11) -0.2454(9) 0.026(4) Uiso d . 1 F 1
H H6 0.2413(12) 0.6652(11) -0.3067(9) 0.027(4) Uiso d . 1 G 1
H H7 0.0962(13) 0.7333(11) -0.2444(9) 0.031(4) Uiso d . 1 H 1
H H8 0.1212(12) 0.8343(11) -0.1173(9) 0.024(4) Uiso d . 1 I 1
H H9 0.0718(12) 0.9990(10) 0.0885(9) 0.023(4) Uiso d . 1 J 1
H H10 -0.0111(12) 1.0913(11) 0.1949(9) 0.027(4) Uiso d . 1 K 1
H H11 0.0943(12) 1.1675(11) 0.3124(9) 0.029(4) Uiso d . 1 L 1
H H12 0.2745(12) 1.1540(11) 0.3244(9) 0.026(4) Uiso d . 1 M 1
H H13 0.6159(13) 1.1605(11) 0.3985(9) 0.030(4) Uiso d . 1 N 1
H H14 0.7843(12) 1.1759(11) 0.4656(9) 0.024(4) Uiso d . 1 O 1
H H15 0.9273(12) 1.0952(11) 0.4063(9) 0.027(4) Uiso d . 1 P 1
H H16 0.9043(12) 1.0012(11) 0.2770(9) 0.027(4) Uiso d . 1 Q 1
Li Li2 0.44807(15) 0.49472(14) 0.32510(11) 0.0204(4) Uani d . 1 R 2
N N11 0.53655(7) 0.43865(6) 0.39811(5) 0.01665(16) Uani d . 1 R 2
N N12 0.32584(7) 0.42041(6) 0.34707(5) 0.01597(16) Uani d . 1 R 2
N N13 0.36108(7) 0.54287(6) 0.24357(5) 0.01525(16) Uani d . 1 R 2
N N14 0.57151(7) 0.55941(6) 0.29369(5) 0.01634(16) Uani d . 1 R 2
N N15 0.40588(7) 0.34355(6) 0.44681(5) 0.01730(17) Uani d . 1 R 2
N N16 0.19029(7) 0.47960(6) 0.26819(5) 0.01579(16) Uani d . 1 R 2
N N17 0.49130(7) 0.64017(6) 0.19686(5) 0.01626(16) Uani d . 1 R 2
N N18 0.70517(7) 0.51148(6) 0.38258(5) 0.01712(17) Uani d . 1 R 2
C C31 0.77810(9) 0.40703(8) 0.51683(6) 0.0194(2) Uani d . 1 R 2
C C31A 0.67998(8) 0.40838(7) 0.47709(6) 0.01640(18) Uani d . 1 R 2
C C31B 0.64186(8) 0.45774(7) 0.41539(6) 0.01602(18) Uani d . 1 R 2
C C32 0.78536(9) 0.35386(8) 0.57569(7) 0.0220(2) Uani d . 1 R 2
C C33 0.69772(10) 0.30438(8) 0.59444(7) 0.0226(2) Uani d . 1 R 2
C C34 0.59950(9) 0.30575(8) 0.55446(6) 0.0205(2) Uani d . 1 R 2
C C34A 0.59222(8) 0.35821(7) 0.49545(6) 0.01675(18) Uani d . 1 R 2
C C34B 0.50377(8) 0.37909(7) 0.44414(6) 0.01610(18) Uani d . 1 R 2
C C35 0.17125(9) 0.29347(8) 0.46889(6) 0.0209(2) Uani d . 1 R 2
C C35A 0.21545(8) 0.34094(7) 0.41571(6) 0.01677(18) Uani d . 1 R 2
C C35B 0.32379(8) 0.36762(7) 0.40382(6) 0.01607(18) Uani d . 1 R 2
C C36 0.06234(9) 0.28541(9) 0.46659(7) 0.0237(2) Uani d . 1 R 2
C C37 -0.00089(9) 0.32470(8) 0.41352(7) 0.0221(2) Uani d . 1 R 2
C C38 0.04334(8) 0.37428(8) 0.36180(6) 0.0193(2) Uani d . 1 R 2
C C38A 0.15210(8) 0.38095(7) 0.36305(6) 0.01609(18) Uani d . 1 R 2
C C38B 0.22452(8) 0.43007(7) 0.32099(6) 0.01553(18) Uani d . 1 R 2
C C39 0.11086(9) 0.61068(8) 0.15932(7) 0.0206(2) Uani d . 1 R 2
C C39A 0.21320(8) 0.59495(7) 0.18457(6) 0.01659(18) Uani d . 1 R 2
C C39B 0.25404(8) 0.53282(7) 0.23479(6) 0.01524(18) Uani d . 1 R 2
C C40 0.09706(9) 0.67776(9) 0.11241(7) 0.0245(2) Uani d . 1 R 2
C C41 0.18349(9) 0.72861(8) 0.09228(7) 0.0240(2) Uani d . 1 R 2
C C42 0.28565(9) 0.71284(8) 0.11748(7) 0.0207(2) Uani d . 1 R 2
C C42A 0.30025(8) 0.64439(7) 0.16372(6) 0.01699(19) Uani d . 1 R 2
C C42B 0.39216(8) 0.60931(7) 0.20208(6) 0.01519(18) Uani d . 1 R 2
C C43 0.72687(9) 0.71874(8) 0.19702(7) 0.0212(2) Uani d . 1 R 2
C C43A 0.68169(8) 0.65420(7) 0.23707(6) 0.01754(19) Uani d . 1 R 2
C C43B 0.57383(8) 0.61618(7) 0.23964(6) 0.01596(18) Uani d . 1 R 2
C C44 0.83358(9) 0.74302(9) 0.21344(7) 0.0249(2) Uani d . 1 R 2
C C45 0.89446(9) 0.70356(9) 0.26774(7) 0.0254(2) Uani d . 1 R 2
C C46 0.85002(9) 0.63964(8) 0.30814(7) 0.0220(2) Uani d . 1 R 2
C C46A 0.74292(8) 0.61615(7) 0.29237(6) 0.01758(19) Uani d . 1 R 2
C C46B 0.67117(8) 0.55715(7) 0.32637(6) 0.01648(18) Uani d . 1 R 2
H H31 0.8384(11) 0.4428(10) 0.5039(8) 0.019(3) Uiso d . 1 S 2
H H32 0.8536(12) 0.3546(11) 0.6049(9) 0.025(4) Uiso d . 1 T 2
H H33 0.7029(12) 0.2697(11) 0.6376(9) 0.027(4) Uiso d . 1 U 2
H H34 0.5435(13) 0.2720(11) 0.5695(9) 0.030(4) Uiso d . 1 V 2
H H35 0.2138(12) 0.2676(11) 0.5075(9) 0.027(4) Uiso d . 1 W 2
H H36 0.0281(13) 0.2523(12) 0.5037(10) 0.034(4) Uiso d . 1 X 2
H H37 -0.0771(12) 0.3188(10) 0.4124(9) 0.025(4) Uiso d . 1 Y 2
H H38 0.0017(11) 0.4044(10) 0.3267(8) 0.020(3) Uiso d . 1 Z 2
H H39 0.0519(12) 0.5766(11) 0.1734(9) 0.028(4) Uiso d . 1 A 2
H H40 0.0252(12) 0.6902(11) 0.0934(9) 0.029(4) Uiso d . 1 B 2
H H41 0.1723(13) 0.7765(12) 0.0605(10) 0.033(4) Uiso d . 1 C 2
H H42 0.3422(12) 0.7493(11) 0.1044(9) 0.023(4) Uiso d . 1 D 2
H H43 0.6872(12) 0.7456(11) 0.1580(9) 0.024(4) Uiso d . 1 E 2
H H44 0.8651(12) 0.7885(11) 0.1873(9) 0.028(4) Uiso d . 1 F 2
H H45 0.9684(13) 0.7219(12) 0.2760(10) 0.035(4) Uiso d . 1 G 2
H H46 0.8921(13) 0.6123(11) 0.3453(9) 0.030(4) Uiso d . 1 H 2
Li Li3 0.47969(17) 0.41601(15) 0.03018(12) 0.0244(4) Uani d . 1 . 3
O O4 0.45711(7) 0.39829(6) 0.13103(5) 0.02238(16) Uani d . 1 I 3
O O5 0.47560(7) 0.30728(6) -0.05210(5) 0.02449(17) Uani d . 1 J 3
O O22 0.60733(7) 0.49545(6) 0.01914(5) 0.02344(17) Uani d . 1 . 3
C C21 0.73898(13) 0.43906(11) 0.09823(10) 0.0355(3) Uani d . 1 K 3
C C22 0.70069(9) 0.49722(8) 0.04084(7) 0.0222(2) Uani d . 1 K 3
C C23 0.77953(11) 0.55700(10) 0.01056(9) 0.0310(3) Uani d . 1 K 3
H H5C 0.4609(14) 0.2493(14) -0.0529(11) 0.041(5) Uiso d . 1 L 3
H H4C 0.4492(13) 0.3383(13) 0.1387(10) 0.037(4) Uiso d . 1 M 3
H H5D 0.4853(15) 0.3175(14) -0.1003(12) 0.048(5) Uiso d . 1 N 3
H H4D 0.4312(15) 0.4329(14) 0.1686(12) 0.048(5) Uiso d . 1 O 3
H H21A 0.6831(19) 0.4173(17) 0.1244(14) 0.072(7) Uiso d . 1 P 3
H H21B 0.7875(19) 0.4765(17) 0.1416(14) 0.073(7) Uiso d . 1 Q 3
H H21C 0.776(2) 0.3895(18) 0.0730(14) 0.078(7) Uiso d . 1 R 3
H H23A 0.747(2) 0.5857(19) -0.0280(15) 0.083(8) Uiso d . 1 S 3
H H23B 0.8308(18) 0.5181(16) -0.0148(13) 0.065(6) Uiso d . 1 T 3
H H23C 0.814(2) 0.6021(18) 0.0522(15) 0.083(8) Uiso d . 1 U 3
Li Li4 0.41436(17) 1.02150(15) 0.44798(12) 0.0257(4) Uani d . 1 . 4
O O6 0.42815(7) 1.13473(6) 0.41009(5) 0.02242(16) Uani d . 1 V 4
O O25 0.54188(7) 0.94715(6) 0.43774(5) 0.02316(17) Uani d . 1 . 4
O O28 0.28914(8) 0.95264(7) 0.40014(6) 0.0366(2) Uani d . 1 W 4
C C24 0.68804(12) 0.86134(11) 0.39528(9) 0.0344(3) Uani d . 1 X 4
C C25 0.57976(10) 0.89366(8) 0.38390(7) 0.0220(2) Uani d . 1 X 4
C C26 0.51837(11) 0.85763(9) 0.30706(7) 0.0264(2) Uani d . 1 X 4
C C27 0.18547(14) 0.87296(11) 0.28622(9) 0.0365(3) Uani d . 1 W 4
C C28 0.20223(10) 0.92880(9) 0.36823(8) 0.0289(3) Uani d . 1 W 4
C C29 0.10675(16) 0.9553(2) 0.41007(12) 0.0718(7) Uani d . 1 W 4
H H29A 0.1276 0.9862 0.4649 0.108 Uiso calc R 1 W 4
H H29B 0.0621 0.8979 0.4088 0.108 Uiso calc R 1 W 4
H H29C 0.0679 0.9993 0.3840 0.108 Uiso calc R 1 W 4
H H6C 0.4242(14) 1.1974(14) 0.4278(11) 0.044(5) Uiso d . 1 Y 4
H H6D 0.4389(16) 1.1230(14) 0.3556(12) 0.055(6) Uiso d . 1 Z 4
H H24A 0.7153(14) 0.8793(13) 0.4500(11) 0.042(5) Uiso d . 1 A 4
H H24B 0.730(2) 0.882(2) 0.3595(17) 0.101(9) Uiso d . 1 B 4
H H24C 0.6850(16) 0.7933(16) 0.3830(12) 0.057(6) Uiso d . 1 C 4
H H26A 0.4566(13) 0.8951(12) 0.3029(10) 0.034(4) Uiso d . 1 D 4
H H26B 0.4963(15) 0.7918(14) 0.3039(11) 0.046(5) Uiso d . 1 E 4
H H26C 0.5644(14) 0.8594(12) 0.2617(10) 0.039(5) Uiso d . 1 F 4
H H27A 0.2566(19) 0.8672(16) 0.2627(13) 0.070(7) Uiso d . 1 G 4
H H27B 0.1374(16) 0.9056(15) 0.2557(12) 0.056(6) Uiso d . 1 H 4
H H27C 0.1505(16) 0.8125(16) 0.2826(12) 0.058(6) Uiso d . 1 I 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Li1 N3 . . 88.09(8) n
N4 Li1 N2 . . 165.57(11) n
N3 Li1 N2 . . 90.41(8) n
N4 Li1 N1 . . 90.02(8) n
N3 Li1 N1 . . 162.35(11) n
N2 Li1 N1 . . 87.07(8) n
N4 Li1 N2 . 2_675 92.32(7) n
N3 Li1 N2 . 2_675 100.24(8) n
N2 Li1 N2 . 2_675 102.07(8) n
N1 Li1 N2 . 2_675 97.38(8) n
N4 Li1 Li1 . 2_675 132.60(12) n
N3 Li1 Li1 . 2_675 99.49(10) n
N2 Li1 Li1 . 2_675 61.78(7) n
N1 Li1 Li1 . 2_675 94.69(10) n
N2 Li1 Li1 2_675 2_675 40.29(5) n
C4B N1 C1B . . 107.52(8) n
C4B N1 Li1 . . 127.31(8) n
C1B N1 Li1 . . 124.66(8) n
C5B N2 C8B . . 107.34(8) n
C5B N2 Li1 . . 128.04(9) n
C8B N2 Li1 . . 124.52(8) n
C5B N2 Li1 . 2_675 97.06(7) n
C8B N2 Li1 . 2_675 100.52(7) n
Li1 N2 Li1 . 2_675 77.93(8) n
C9B N3 C12B . . 107.78(8) n
C9B N3 Li1 . . 124.61(9) n
C12B N3 Li1 . . 127.01(9) n
C13B N4 C16B . . 108.13(8) n
C13B N4 Li1 . . 126.56(9) n
C16B N4 Li1 . . 124.68(8) n
C5B N5 C4B . . 122.67(9) n
C8B N6 C9B . . 123.06(9) n
C12B N7 C13B . . 122.62(9) n
C1B N8 C16B . . 123.02(9) n
C1A C1 C2 . . 117.50(10) n
C1A C1 H1 . . 121.0(9) n
C2 C1 H1 . . 121.5(9) n
C1 C1A C4A . . 120.91(9) n
C1 C1A C1B . . 133.08(9) n
C4A C1A C1B . . 106.00(8) n
N8 C1B N1 . . 127.57(9) n
N8 C1B C1A . . 122.35(9) n
N1 C1B C1A . . 110.06(8) n
C1 C2 C3 . . 121.52(10) n
C1 C2 H2 . . 120.1(9) n
C3 C2 H2 . . 118.3(9) n
C4 C3 C2 . . 120.97(10) n
C4 C3 H3 . . 118.3(9) n
C2 C3 H3 . . 120.7(9) n
C3 C4 C4A . . 117.50(10) n
C3 C4 H4 . . 120.1(9) n
C4A C4 H4 . . 122.4(9) n
C4 C4A C1A . . 121.59(9) n
C4 C4A C4B . . 132.75(9) n
C1A C4A C4B . . 105.65(8) n
N5 C4B N1 . . 127.16(9) n
N5 C4B C4A . . 121.99(9) n
N1 C4B C4A . . 110.76(8) n
C5A C5 C6 . . 117.54(10) n
C5A C5 H5 . . 122.3(9) n
C6 C5 H5 . . 120.1(9) n
C5 C5A C8A . . 120.81(9) n
C5 C5A C5B . . 133.88(9) n
C8A C5A C5B . . 105.31(8) n
N5 C5B N2 . . 126.69(9) n
N5 C5B C5A . . 122.64(9) n
N2 C5B C5A . . 110.60(8) n
C5 C6 C7 . . 121.22(10) n
C5 C6 H6 . . 119.1(9) n
C7 C6 H6 . . 119.7(9) n
C8 C7 C6 . . 121.18(10) n
C8 C7 H7 . . 119.0(10) n
C6 C7 H7 . . 119.8(10) n
C7 C8 C8A . . 117.42(10) n
C7 C8 H8 . . 122.9(9) n
C8A C8 H8 . . 119.6(9) n
C8 C8A C5A . . 121.83(9) n
C8 C8A C8B . . 131.65(9) n
C5A C8A C8B . . 106.52(8) n
N6 C8B N2 . . 128.22(9) n
N6 C8B C8A . . 121.58(9) n
N2 C8B C8A . . 110.16(8) n
C10 C9 C9A . . 117.40(10) n
C10 C9 H9 . . 122.0(9) n
C9A C9 H9 . . 120.6(9) n
C9 C9A C12A . . 122.23(9) n
C9 C9A C9B . . 131.37(9) n
C12A C9A C9B . . 106.39(9) n
N6 C9B N3 . . 128.47(9) n
N6 C9B C9A . . 121.10(9) n
N3 C9B C9A . . 110.42(8) n
C9 C10 C11 . . 120.90(10) n
C9 C10 H10 . . 119.9(9) n
C11 C10 H10 . . 119.1(9) n
C12 C11 C10 . . 121.48(10) n
C12 C11 H11 . . 116.5(9) n
C10 C11 H11 . . 122.0(9) n
C12A C12 C11 . . 117.94(10) n
C12A C12 H12 . . 122.2(9) n
C11 C12 H12 . . 119.9(9) n
C12 C12A C9A . . 120.04(9) n
C12 C12A C12B . . 134.76(10) n
C9A C12A C12B . . 105.19(8) n
N7 C12B N3 . . 126.46(9) n
N7 C12B C12A . . 123.34(9) n
N3 C12B C12A . . 110.19(8) n
C13 C13A C16A . . 120.46(9) n
C13 C13A C13B . . 134.13(10) n
C16A C13A C13B . . 105.40(8) n
N7 C13B N4 . . 126.78(9) n
N7 C13B C13A . . 123.11(9) n
N4 C13B C13A . . 110.06(8) n
C14 C13 C13A . . 117.93(10) n
C14 C13 H13 . . 119.8(9) n
C13A C13 H13 . . 122.3(9) n
C13 C14 C15 . . 121.34(10) n
C13 C14 H14 . . 119.1(9) n
C15 C14 H14 . . 119.6(9) n
C16 C15 C14 . . 121.01(10) n
C16 C15 H15 . . 118.3(9) n
C14 C15 H15 . . 120.7(9) n
C15 C16 C16A . . 117.60(10) n
C15 C16 H16 . . 121.4(9) n
C16A C16 H16 . . 121.0(9) n
C16 C16A C13A . . 121.63(9) n
C16 C16A C16B . . 131.91(10) n
C13A C16A C16B . . 106.46(9) n
N8 C16B N4 . . 128.59(9) n
N8 C16B C16A . . 121.49(9) n
N4 C16B C16A . . 109.92(8) n
N11 Li2 N12 . . 89.76(8) n
N11 Li2 N14 . . 91.02(8) n
N12 Li2 N14 . . 174.33(12) n
N11 Li2 N13 . . 175.14(12) n
N12 Li2 N13 . . 90.40(8) n
N14 Li2 N13 . . 88.35(8) n
C34B N11 C31B . . 107.92(9) n
C34B N11 Li2 . . 126.43(9) n
C31B N11 Li2 . . 125.52(9) n
C35B N12 C38B . . 107.65(9) n
C35B N12 Li2 . . 125.76(9) n
C38B N12 Li2 . . 125.06(9) n
C39B N13 C42B . . 107.94(8) n
C39B N13 Li2 . . 123.56(9) n
C42B N13 Li2 . . 126.63(9) n
C46B N14 C43B . . 108.13(9) n
C46B N14 Li2 . . 124.17(9) n
C43B N14 Li2 . . 127.65(9) n
C34B N15 C35B . . 122.13(9) n
C38B N16 C39B . . 123.04(9) n
C42B N17 C43B . . 123.10(9) n
C31B N18 C46B . . 122.93(9) n
C31A C31 C32 . . 117.28(10) n
C31A C31 H31 . . 120.5(8) n
C32 C31 H31 . . 122.2(8) n
C31 C31A C34A . . 121.30(10) n
C31 C31A C31B . . 132.74(10) n
C34A C31A C31B . . 105.93(9) n
N18 C31B N11 . . 127.48(9) n
N18 C31B C31A . . 122.41(9) n
N11 C31B C31A . . 110.10(9) n
C31 C32 C33 . . 121.46(10) n
C31 C32 H32 . . 117.4(9) n
C33 C32 H32 . . 121.1(9) n
C34 C33 C32 . . 121.14(10) n
C34 C33 H33 . . 117.9(9) n
C32 C33 H33 . . 120.9(9) n
C34A C34 C33 . . 117.49(11) n
C34A C34 H34 . . 124.8(10) n
C33 C34 H34 . . 117.7(10) n
C34 C34A C31A . . 121.33(10) n
C34 C34A C34B . . 132.89(10) n
C31A C34A C34B . . 105.72(9) n
N15 C34B N11 . . 127.62(9) n
N15 C34B C34A . . 122.04(9) n
N11 C34B C34A . . 110.32(9) n
C36 C35 C35A . . 117.60(10) n
C36 C35 H35 . . 120.1(9) n
C35A C35 H35 . . 122.3(9) n
C35 C35A C38A . . 120.94(10) n
C35 C35A C35B . . 133.03(10) n
C38A C35A C35B . . 105.86(9) n
N15 C35B N12 . . 127.52(9) n
N15 C35B C35A . . 122.04(9) n
N12 C35B C35A . . 110.41(9) n
C35 C36 C37 . . 121.41(10) n
C35 C36 H36 . . 119.8(10) n
C37 C36 H36 . . 118.8(10) n
C38 C37 C36 . . 120.96(10) n
C38 C37 H37 . . 118.2(9) n
C36 C37 H37 . . 120.8(9) n
C38A C38 C37 . . 117.69(10) n
C38A C38 H38 . . 119.9(9) n
C37 C38 H38 . . 122.4(9) n
C38 C38A C35A . . 121.37(10) n
C38 C38A C38B . . 132.77(10) n
C35A C38A C38B . . 105.74(9) n
N16 C38B N12 . . 127.81(9) n
N16 C38B C38A . . 121.77(9) n
N12 C38B C38A . . 110.35(9) n
C40 C39 C39A . . 117.65(10) n
C40 C39 H39 . . 120.8(10) n
C39A C39 H39 . . 121.5(9) n
C39 C39A C42A . . 121.84(9) n
C39 C39A C39B . . 131.42(10) n
C42A C39A C39B . . 106.73(9) n
N16 C39B N13 . . 128.45(9) n
N16 C39B C39A . . 121.55(9) n
N13 C39B C39A . . 109.92(9) n
C39 C40 C41 . . 120.93(11) n
C39 C40 H40 . . 119.4(9) n
C41 C40 H40 . . 119.7(9) n
C42 C41 C40 . . 121.39(10) n
C42 C41 H41 . . 118.8(10) n
C40 C41 H41 . . 119.9(10) n
C41 C42 C42A . . 118.01(10) n
C41 C42 H42 . . 119.7(9) n
C42A C42 H42 . . 122.3(9) n
C42 C42A C39A . . 120.17(10) n
C42 C42A C42B . . 134.44(10) n
C39A C42A C42B . . 105.35(9) n
N17 C42B N13 . . 126.26(9) n
N17 C42B C42A . . 123.67(9) n
N13 C42B C42A . . 110.06(9) n
C44 C43 C43A . . 117.85(11) n
C44 C43 H43 . . 119.6(9) n
C43A C43 H43 . . 122.6(9) n
C43 C43A C46A . . 120.45(10) n
C43 C43A C43B . . 133.98(10) n
C46A C43A C43B . . 105.45(9) n
N17 C43B N14 . . 126.87(9) n
N17 C43B C43A . . 123.03(9) n
N14 C43B C43A . . 110.01(9) n
C43 C44 C45 . . 121.34(11) n
C43 C44 H44 . . 118.6(9) n
C45 C44 H44 . . 120.0(9) n
C46 C45 C44 . . 121.18(11) n
C46 C45 H45 . . 121.0(10) n
C44 C45 H45 . . 117.8(10) n
C45 C46 C46A . . 117.47(11) n
C45 C46 H46 . . 121.1(10) n
C46A C46 H46 . . 121.4(9) n
C46 C46A C43A . . 121.69(10) n
C46 C46A C46B . . 131.91(10) n
C43A C46A C46B . . 106.34(9) n
N18 C46B N14 . . 128.63(9) n
N18 C46B C46A . . 121.29(9) n
N14 C46B C46A . . 110.07(9) n
O4 Li3 O5 . . 118.14(11) n
O4 Li3 O22 . . 117.03(11) n
O5 Li3 O22 . . 106.19(11) n
O4 Li3 O22 . 2_665 120.10(12) n
O5 Li3 O22 . 2_665 102.06(10) n
O22 Li3 O22 . 2_665 88.66(9) n
O4 Li3 Li3 . 2_665 131.94(14) n
O5 Li3 Li3 . 2_665 109.92(12) n
O22 Li3 Li3 . 2_665 44.39(6) n
O22 Li3 Li3 2_665 2_665 44.27(6) n
Li3 O4 H4C . . 118.3(11) n
Li3 O4 H4D . . 131.5(13) n
H4C O4 H4D . . 106.2(17) n
Li3 O5 H5C . . 131.3(12) n
Li3 O5 H5D . . 116.7(12) n
H5C O5 H5D . . 111.7(17) n
C22 O22 Li3 . . 135.31(10) n
C22 O22 Li3 . 2_665 132.94(10) n
Li3 O22 Li3 . 2_665 91.34(9) n
C22 C21 H21A . . 111.6(14) n
C22 C21 H21B . . 112.4(14) n
H21A C21 H21B . . 104.1(19) n
C22 C21 H21C . . 109.9(15) n
H21A C21 H21C . . 112(2) n
H21B C21 H21C . . 107(2) n
O22 C22 C23 . . 121.09(11) n
O22 C22 C21 . . 120.91(11) n
C23 C22 C21 . . 118.00(12) n
C22 C23 H23A . . 110.2(16) n
C22 C23 H23B . . 110.1(13) n
H23A C23 H23B . . 106.0(19) n
C22 C23 H23C . . 110.2(15) n
H23A C23 H23C . . 112(2) n
H23B C23 H23C . . 108(2) n
O6 Li4 O28 . . 108.95(11) n
O6 Li4 O25 . 2_676 107.26(11) n
O28 Li4 O25 . 2_676 126.10(12) n
O6 Li4 O25 . . 112.59(11) n
O28 Li4 O25 . . 114.38(11) n
O25 Li4 O25 2_676 . 85.77(9) n
O6 Li4 Li4 . 2_676 117.69(13) n
O28 Li4 Li4 . 2_676 133.13(14) n
O25 Li4 Li4 2_676 2_676 42.95(6) n
O25 Li4 Li4 . 2_676 42.82(6) n
Li4 O6 H6C . . 138.5(12) n
Li4 O6 H6D . . 112.1(12) n
H6C O6 H6D . . 109.3(17) n
C25 O25 Li4 . 2_676 130.07(10) n
C25 O25 Li4 . . 135.46(10) n
Li4 O25 Li4 2_676 . 94.23(9) n
C28 O28 Li4 . . 165.25(12) n
C25 C24 H24A . . 111.2(11) n
C25 C24 H24B . . 109.3(18) n
H24A C24 H24B . . 115(2) n
C25 C24 H24C . . 108.5(12) n
H24A C24 H24C . . 105.5(16) n
H24B C24 H24C . . 107(2) n
O25 C25 C26 . . 121.12(11) n
O25 C25 C24 . . 120.34(11) n
C26 C25 C24 . . 118.52(11) n
C25 C26 H26A . . 109.9(10) n
C25 C26 H26B . . 108.7(11) n
H26A C26 H26B . . 109.6(15) n
C25 C26 H26C . . 110.3(10) n
H26A C26 H26C . . 111.3(14) n
H26B C26 H26C . . 107.0(15) n
C28 C27 H27A . . 108.5(13) n
C28 C27 H27B . . 109.1(12) n
H27A C27 H27B . . 110.8(17) n
C28 C27 H27C . . 113.2(13) n
H27A C27 H27C . . 111.7(18) n
H27B C27 H27C . . 103.5(17) n
O28 C28 C27 . . 122.08(14) n
O28 C28 C29 . . 120.92(15) n
C27 C28 C29 . . 117.00(14) n
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 N1 . 1.994(2) y
Li1 N2 . 1.991(2) y
Li1 N2 2_675 2.713(2) y
Li1 N3 . 1.973(2) y
Li1 N4 . 1.969(2) y
Li1 Li1 2_675 3.010(4) y
N1 C4B . 1.3595(12) ?
N1 C1B . 1.3705(12) ?
N2 C5B . 1.3658(13) ?
N2 C8B . 1.3670(12) ?
N2 Li1 2_675 2.713(2) ?
N3 C9B . 1.3611(12) ?
N3 C12B . 1.3625(13) ?
N4 C13B . 1.3630(12) ?
N4 C16B . 1.3644(13) ?
N5 C5B . 1.3358(13) ?
N5 C4B . 1.3434(12) ?
N6 C8B . 1.3277(13) ?
N6 C9B . 1.3383(13) ?
N7 C12B . 1.3443(13) ?
N7 C13B . 1.3511(13) ?
N8 C1B . 1.3323(13) ?
N8 C16B . 1.3386(13) ?
C1 C1A . 1.3916(14) ?
C1 C2 . 1.3935(15) ?
C1 H1 . 0.979(15) ?
C1A C4A . 1.4036(13) ?
C1A C1B . 1.4649(14) ?
C2 C3 . 1.4039(15) ?
C2 H2 . 0.989(15) n
C3 C4 . 1.3907(15) ?
C3 H3 . 1.004(15) n
C4 C4A . 1.3925(14) ?
C4 H4 . 0.956(15) n
C4A C4B . 1.4622(13) ?
C5 C5A . 1.3933(14) ?
C5 C6 . 1.3943(15) ?
C5 H5 . 0.944(16) n
C5A C8A . 1.3985(14) ?
C5A C5B . 1.4684(13) ?
C6 C7 . 1.4033(16) ?
C6 H6 . 0.970(16) n
C7 C8 . 1.3882(15) ?
C7 H7 . 0.968(16) n
C8 C8A . 1.3890(14) ?
C8 H8 . 0.960(15) n
C8A C8B . 1.4609(13) ?
C9 C10 . 1.3889(15) ?
C9 C9A . 1.3916(14) ?
C9 H9 . 0.958(15) n
C9A C12A . 1.4017(14) ?
C9A C9B . 1.4575(14) ?
C10 C11 . 1.4008(16) ?
C10 H10 . 0.988(16) n
C11 C12 . 1.3941(15) ?
C11 H11 . 0.983(16) n
C12 C12A . 1.3940(14) ?
C12 H12 . 0.979(15) n
C12A C12B . 1.4766(14) ?
C13A C13 . 1.3941(14) ?
C13A C16A . 1.4040(14) ?
C13A C13B . 1.4705(14) ?
C13 C14 . 1.3892(15) ?
C13 H13 . 0.983(16) n
C14 C15 . 1.4036(17) ?
C14 H14 . 0.985(15) n
C15 C16 . 1.3877(15) ?
C15 H15 . 0.984(15) n
C16 C16A . 1.3927(14) ?
C16 H16 . 0.992(16) n
C16A C16B . 1.4590(13) ?
Li2 N11 . 1.954(2) y
Li2 N12 . 1.962(2) y
Li2 N13 . 1.989(2) y
Li2 N14 . 1.967(2) y
N11 C34B . 1.3575(13) ?
N11 C31B . 1.3645(13) ?
N12 C35B . 1.3608(13) ?
N12 C38B . 1.3647(13) ?
N13 C39B . 1.3663(13) ?
N13 C42B . 1.3700(13) ?
N14 C46B . 1.3630(13) ?
N14 C43B . 1.3632(13) ?
N15 C34B . 1.3415(13) ?
N15 C35B . 1.3425(13) ?
N16 C38B . 1.3305(13) ?
N16 C39B . 1.3357(13) ?
N17 C42B . 1.3428(13) ?
N17 C43B . 1.3443(13) ?
N18 C31B . 1.3309(13) ?
N18 C46B . 1.3394(13) ?
C31 C31A . 1.3920(14) ?
C31 C32 . 1.3946(16) ?
C31 H31 . 0.975(14) n
C31A C34A . 1.4008(15) ?
C31A C31B . 1.4661(14) ?
C32 C33 . 1.3971(17) ?
C32 H32 . 0.977(15) n
C33 C34 . 1.3950(16) ?
C33 H33 . 0.979(16) n
C34 C34A . 1.3897(14) ?
C34 H34 . 0.932(16) n
C34A C34B . 1.4687(14) ?
C35 C36 . 1.3913(16) y
C35 C35A . 1.3920(14) ?
C35 H35 . 0.975(16) n
C35A C38A . 1.4027(14) ?
C35A C35B . 1.4641(14) ?
C36 C37 . 1.4011(17) ?
C36 H36 . 0.991(17) n
C37 C38 . 1.3909(16) n
C37 H37 . 0.975(15) n
C38 C38A . 1.3900(14) n
C38 H38 . 0.960(14) n
C38A C38B . 1.4644(14) n
C39 C40 . 1.3905(15) n
C39 C39A . 1.3932(14) n
C39 H39 . 0.957(16) n
C39A C42A . 1.4055(14) n
C39A C39B . 1.4548(14) n
C40 C41 . 1.4048(17) n
C40 H40 . 0.990(16) n
C41 C42 . 1.3909(16) n
C41 H41 . 0.974(16) n
C42 C42A . 1.3995(14) n
C42 H42 . 0.944(15) n
C42A C42B . 1.4672(14) n
C43 C44 . 1.3909(16) n
C43 C43A . 1.3974(15) n
C43 H43 . 0.968(15) n
C43A C46A . 1.4050(15) n
C43A C43B . 1.4713(14) n
C44 C45 . 1.4014(18) n
C44 H44 . 0.959(16) n
C45 C46 . 1.3909(16) n
C45 H45 . 0.965(17) n
C46 C46A . 1.3929(15) n
C46 H46 . 0.964(16) n
C46A C46B . 1.4589(14) n
Li3 O4 . 1.863(2) y
Li3 O5 . 1.890(2) y
Li3 O22 . 1.998(2) y
Li3 O22 2_665 2.002(2) y
Li3 Li3 2_665 2.861(4) y
O4 H4C . 0.900(18) n
O4 H4D . 0.84(2) n
O5 H5C . 0.843(19) n
O5 H5D . 0.89(2) n
O22 C22 . 1.2247(14) n
C21 C22 . 1.4935(18) n
C21 H21A . 0.95(2) n
C21 H21B . 0.99(2) n
C21 H21C . 0.92(3) n
C22 C23 . 1.4906(17) n
C23 H23A . 0.93(3) n
C23 H23B . 0.95(2) n
C23 H23C . 0.94(3) n
Li4 O6 . 1.880(2) y
Li4 O25 2_676 1.981(2) y
Li4 O25 . 1.986(2) y
Li4 O28 . 1.895(2) y
Li4 Li4 2_676 2.906(4) y
O6 H6C . 0.90(2) n
O6 H6D . 0.95(2) n
O25 C25 . 1.2282(13) n
O28 C28 . 1.2113(16) n
C24 C25 . 1.4917(18) n
C24 H24A . 0.970(18) n
C24 H24B . 0.94(3) n
C24 H24C . 0.96(2) n
C25 C26 . 1.4860(17) n
C26 H26A . 0.981(17) n
C26 H26B . 0.965(19) n
C26 H26C . 1.022(18) n
C27 C28 . 1.485(2) n
C27 H27A . 1.02(2) n
C27 H27B . 0.98(2) n
C27 H27C . 0.95(2) n
C28 C29 . 1.491(2) n
C29 H29A . 0.9800 n
C29 H29B . 0.9800 n
C29 H29C . 0.9800 n
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
_geom_hbond_publ_flag
O4 H4C N5 2_665 0.901(19) 1.896(19) 2.7241(12) 151.9(15) yes
O4 H4D N13 1_555 0.84(2) 2.11(2) 2.9279(12) 165.8(19) yes
O5 H5C N1 2_665 0.84(2) 2.32(2) 3.1046(13) 155.0(17) yes
O5 H5D N17 2_665 0.90(2) 1.94(2) 2.8239(12) 171.3(19) yes
O6 H6C N15 1_565 0.90(2) 2.08(2) 2.9684(13) 169.1(17) yes
O6 H6D N7 1_555 0.95(2) 1.90(2) 2.8310(12) 165.9(18) yes
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_4
_geom_torsion
_geom_torsion_publ_flag
N4 Li1 N1 C4B . . 177.12(9) n
N3 Li1 N1 C4B . . 93.3(4) n
N2 Li1 N1 C4B . . 11.26(13) n
N2 Li1 N1 C4B 2_675 . -90.54(10) n
Li1 Li1 N1 C4B 2_675 . -50.10(13) n
N4 Li1 N1 C1B . . -12.13(12) n
N3 Li1 N1 C1B . . -95.9(4) n
N2 Li1 N1 C1B . . -177.99(8) n
N2 Li1 N1 C1B 2_675 . 80.21(10) n
Li1 Li1 N1 C1B 2_675 . 120.65(10) n
N4 Li1 N2 C5B . . -86.0(4) n
N3 Li1 N2 C5B . . -169.89(9) n
N1 Li1 N2 C5B . . -7.37(13) n
N2 Li1 N2 C5B 2_675 . 89.55(10) n
Li1 Li1 N2 C5B 2_675 . 89.55(11) n
N4 Li1 N2 C8B . . 89.9(4) n
N3 Li1 N2 C8B . . 6.00(12) n
N1 Li1 N2 C8B . . 168.52(8) n
N2 Li1 N2 C8B 2_675 . -94.56(10) n
Li1 Li1 N2 C8B 2_675 . -94.56(10) n
N4 Li1 N2 Li1 . 2_675 -175.5(5) n
N3 Li1 N2 Li1 . 2_675 100.56(8) n
N1 Li1 N2 Li1 . 2_675 -96.92(8) n
N2 Li1 N2 Li1 2_675 2_675 0.0 n
N4 Li1 N3 C9B . . -174.79(8) n
N2 Li1 N3 C9B . . -9.15(12) n
N1 Li1 N3 C9B . . -90.7(4) n
N2 Li1 N3 C9B 2_675 . 93.20(10) n
Li1 Li1 N3 C9B 2_675 . 52.28(13) n
N4 Li1 N3 C12B . . 15.15(13) n
N2 Li1 N3 C12B . . -179.20(8) n
N1 Li1 N3 C12B . . 99.2(4) n
N2 Li1 N3 C12B 2_675 . -76.86(11) n
Li1 Li1 N3 C12B 2_675 . -117.78(10) n
N3 Li1 N4 C13B . . -16.05(13) n
N2 Li1 N4 C13B . . -100.3(4) n
N1 Li1 N4 C13B . . -178.49(9) n
N2 Li1 N4 C13B 2_675 . 84.12(10) n
Li1 Li1 N4 C13B 2_675 . 85.10(17) n
N3 Li1 N4 C16B . . 174.20(8) n
N2 Li1 N4 C16B . . 90.0(4) n
N1 Li1 N4 C16B . . 11.75(12) n
N2 Li1 N4 C16B 2_675 . -85.63(10) n
Li1 Li1 N4 C16B 2_675 . -84.65(17) n
C2 C1 C1A C4A . . -1.21(15) n
C2 C1 C1A C1B . . 177.32(10) n
C16B N8 C1B N1 . . -0.38(16) n
C16B N8 C1B C1A . . -178.54(9) n
C4B N1 C1B N8 . . -178.74(9) n
Li1 N1 C1B N8 . . 8.96(16) n
C4B N1 C1B C1A . . -0.40(11) n
Li1 N1 C1B C1A . . -172.70(9) n
C1 C1A C1B N8 . . -0.24(17) n
C4A C1A C1B N8 . . 178.45(9) n
C1 C1A C1B N1 . . -178.68(10) n
C4A C1A C1B N1 . . 0.01(11) n
C1A C1 C2 C3 . . 1.35(16) n
C1 C2 C3 C4 . . -0.30(17) n
C2 C3 C4 C4A . . -0.88(16) n
C3 C4 C4A C1A . . 1.01(15) n
C3 C4 C4A C4B . . -177.94(10) n
C1 C1A C4A C4 . . 0.04(15) n
C1B C1A C4A C4 . . -178.84(9) n
C1 C1A C4A C4B . . 179.24(9) n
C1B C1A C4A C4B . . 0.35(10) n
C5B N5 C4B N1 . . 1.79(15) n
C5B N5 C4B C4A . . 177.82(9) n
C1B N1 C4B N5 . . 177.03(9) n
Li1 N1 C4B N5 . . -10.93(16) n
C1B N1 C4B C4A . . 0.64(11) n
Li1 N1 C4B C4A . . 172.67(9) n
C4 C4A C4B N5 . . 1.83(17) n
C1A C4A C4B N5 . . -177.24(9) n
C4 C4A C4B N1 . . 178.44(10) n
C1A C4A C4B N1 . . -0.63(11) n
C6 C5 C5A C8A . . 0.26(15) n
C6 C5 C5A C5B . . -179.86(11) n
C4B N5 C5B N2 . . 2.79(15) n
C4B N5 C5B C5A . . -173.95(9) n
C8B N2 C5B N5 . . -174.24(9) n
Li1 N2 C5B N5 . . 2.21(16) n
Li1 N2 C5B N5 2_675 . 82.38(11) n
C8B N2 C5B C5A . . 2.82(11) n
Li1 N2 C5B C5A . . 179.27(10) n
Li1 N2 C5B C5A 2_675 . -100.56(8) n
C5 C5A C5B N5 . . -4.44(18) n
C8A C5A C5B N5 . . 175.45(9) n
C5 C5A C5B N2 . . 178.36(11) n
C8A C5A C5B N2 . . -1.75(11) n
C5A C5 C6 C7 . . 0.35(16) n
C5 C6 C7 C8 . . -0.66(18) n
C6 C7 C8 C8A . . 0.34(17) n
C7 C8 C8A C5A . . 0.27(15) n
C7 C8 C8A C8B . . 179.61(10) n
C5 C5A C8A C8 . . -0.58(15) n
C5B C5A C8A C8 . . 179.51(9) n
C5 C5A C8A C8B . . 179.93(9) n
C5B C5A C8A C8B . . 0.02(10) n
C9B N6 C8B N2 . . -2.35(16) n
C9B N6 C8B C8A . . 175.22(9) n
C5B N2 C8B N6 . . 175.00(10) n
Li1 N2 C8B N6 . . -1.61(16) n
Li1 N2 C8B N6 2_675 . -84.11(11) n
C5B N2 C8B C8A . . -2.79(11) n
Li1 N2 C8B C8A . . -179.40(9) n
Li1 N2 C8B C8A 2_675 . 98.09(8) n
C8 C8A C8B N6 . . 4.33(17) n
C5A C8A C8B N6 . . -176.26(9) n
C8 C8A C8B N2 . . -177.71(10) n
C5A C8A C8B N2 . . 1.71(11) n
C10 C9 C9A C12A . . -0.16(15) n
C10 C9 C9A C9B . . -179.18(10) n
C8B N6 C9B N3 . . -1.60(16) n
C8B N6 C9B C9A . . 179.09(9) n
C12B N3 C9B N6 . . -179.47(10) n
Li1 N3 C9B N6 . . 8.86(16) n
C12B N3 C9B C9A . . -0.10(11) n
Li1 N3 C9B C9A . . -171.77(9) n
C9 C9A C9B N6 . . -0.63(17) n
C12A C9A C9B N6 . . -179.77(9) n
C9 C9A C9B N3 . . 179.94(10) n
C12A C9A C9B N3 . . 0.81(11) n
C9A C9 C10 C11 . . 0.86(16) n
C9 C10 C11 C12 . . -0.72(17) n
C10 C11 C12 C12A . . -0.16(17) n
C11 C12 C12A C9A . . 0.85(15) n
C11 C12 C12A C12B . . -179.64(11) n
C9 C9A C12A C12 . . -0.71(15) n
C9B C9A C12A C12 . . 178.52(9) n
C9 C9A C12A C12B . . 179.66(9) n
C9B C9A C12A C12B . . -1.11(10) n
C13B N7 C12B N3 . . -1.20(16) n
C13B N7 C12B C12A . . 178.05(9) n
C9B N3 C12B N7 . . 178.71(9) n
Li1 N3 C12B N7 . . -9.87(16) n
C9B N3 C12B C12A . . -0.63(11) n
Li1 N3 C12B C12A . . 170.79(9) n
C12 C12A C12B N7 . . 2.20(18) n
C9A C12A C12B N7 . . -178.25(9) n
C12 C12A C12B N3 . . -178.43(11) n
C9A C12A C12B N3 . . 1.12(11) n
C12B N7 C13B N4 . . 0.06(16) n
C12B N7 C13B C13A . . -177.05(9) n
C16B N4 C13B N7 . . -176.83(10) n
Li1 N4 C13B N7 . . 12.03(16) n
C16B N4 C13B C13A . . 0.59(11) n
Li1 N4 C13B C13A . . -170.55(10) n
C13 C13A C13B N7 . . -4.87(18) n
C16A C13A C13B N7 . . 176.10(9) n
C13 C13A C13B N4 . . 177.60(11) n
C16A C13A C13B N4 . . -1.43(11) n
C16A C13A C13 C14 . . -0.81(16) n
C13B C13A C13 C14 . . -179.73(11) n
C13A C13 C14 C15 . . -0.45(17) n
C13 C14 C15 C16 . . 0.78(19) n
C14 C15 C16 C16A . . 0.18(17) n
C15 C16 C16A C13A . . -1.46(16) n
C15 C16 C16A C16B . . 177.75(11) n
C13 C13A C16A C16 . . 1.82(16) n
C13B C13A C16A C16 . . -178.99(9) n
C13 C13A C16A C16B . . -177.57(9) n
C13B C13A C16A C16B . . 1.62(11) n
C1B N8 C16B N4 . . -0.05(16) n
C1B N8 C16B C16A . . 179.87(9) n
C13B N4 C16B N8 . . -179.61(10) n
Li1 N4 C16B N8 . . -8.26(16) n
C13B N4 C16B C16A . . 0.46(11) n
Li1 N4 C16B C16A . . 171.81(9) n
C16 C16A C16B N8 . . -0.60(17) n
C13A C16A C16B N8 . . 178.70(9) n
C16 C16A C16B N4 . . 179.34(11) n
C13A C16A C16B N4 . . -1.36(11) n
N12 Li2 N11 C34B . . -4.63(13) n
N14 Li2 N11 C34B . . -179.01(9) n
N12 Li2 N11 C31B . . 179.91(9) n
N14 Li2 N11 C31B . . 5.52(13) n
N11 Li2 N12 C35B . . 8.35(13) n
N13 Li2 N12 C35B . . -176.50(9) n
N11 Li2 N12 C38B . . 172.48(9) n
N13 Li2 N12 C38B . . -12.38(13) n
N12 Li2 N13 C39B . . 12.47(12) n
N14 Li2 N13 C39B . . -173.06(8) n
N12 Li2 N13 C42B . . 174.95(9) n
N14 Li2 N13 C42B . . -10.59(13) n
N11 Li2 N14 C46B . . -3.78(13) n
N13 Li2 N14 C46B . . -178.96(9) n
N11 Li2 N14 C43B . . 179.10(9) n
N13 Li2 N14 C43B . . 3.91(13) n
C32 C31 C31A C34A . . -0.10(15) n
C32 C31 C31A C31B . . 177.40(10) n
C46B N18 C31B N11 . . 1.16(16) n
C46B N18 C31B C31A . . -179.77(9) n
C34B N11 C31B N18 . . 178.55(10) n
Li2 N11 C31B N18 . . -5.29(17) n
C34B N11 C31B C31A . . -0.62(11) n
Li2 N11 C31B C31A . . 175.54(10) n
C31 C31A C31B N18 . . 3.42(18) n
C34A C31A C31B N18 . . -178.80(9) n
C31 C31A C31B N11 . . -177.36(11) n
C34A C31A C31B N11 . . 0.42(11) n
C31A C31 C32 C33 . . -0.38(15) n
C31 C32 C33 C34 . . 0.47(17) n
C32 C33 C34 C34A . . -0.06(16) n
C33 C34 C34A C31A . . -0.42(16) n
C33 C34 C34A C34B . . -177.16(11) n
C31 C31A C34A C34 . . 0.51(16) n
C31B C31A C34A C34 . . -177.58(9) n
C31 C31A C34A C34B . . 178.03(9) n
C31B C31A C34A C34B . . -0.06(11) n
C35B N15 C34B N11 . . -2.95(17) n
C35B N15 C34B C34A . . 175.41(9) n
C31B N11 C34B N15 . . 179.10(10) n
Li2 N11 C34B N15 . . 2.98(17) n
C31B N11 C34B C34A . . 0.58(11) n
Li2 N11 C34B C34A . . -175.54(10) n
C34 C34A C34B N15 . . -1.83(18) n
C31A C34A C34B N15 . . -178.93(9) n
C34 C34A C34B N11 . . 176.79(11) n
C31A C34A C34B N11 . . -0.32(11) n
C36 C35 C35A C38A . . 1.42(16) n
C36 C35 C35A C35B . . 175.93(11) n
C34B N15 C35B N12 . . 7.47(17) n
C34B N15 C35B C35A . . -170.22(9) n
C38B N12 C35B N15 . . -177.81(10) n
Li2 N12 C35B N15 . . -11.40(17) n
C38B N12 C35B C35A . . 0.10(11) n
Li2 N12 C35B C35A . . 166.51(10) n
C35 C35A C35B N15 . . 2.73(18) n
C38A C35A C35B N15 . . 177.83(9) n
C35 C35A C35B N12 . . -175.32(11) n
C38A C35A C35B N12 . . -0.22(11) n
C35A C35 C36 C37 . . -0.88(17) n
C35 C36 C37 C38 . . -0.80(18) n
C36 C37 C38 C38A . . 1.89(16) n
C37 C38 C38A C35A . . -1.35(15) n
C37 C38 C38A C38B . . -176.59(11) n
C35 C35A C38A C38 . . -0.32(16) n
C35B C35A C38A C38 . . -176.15(9) n
C35 C35A C38A C38B . . 176.06(9) n
C35B C35A C38A C38B . . 0.23(11) n
C39B N16 C38B N12 . . -3.43(16) n
C39B N16 C38B C38A . . 173.08(9) n
C35B N12 C38B N16 . . 176.89(10) n
Li2 N12 C38B N16 . . 10.36(17) n
C35B N12 C38B C38A . . 0.05(11) n
Li2 N12 C38B C38A . . -166.48(10) n
C38 C38A C38B N16 . . -1.46(17) n
C35A C38A C38B N16 . . -177.24(9) n
C38 C38A C38B N12 . . 175.60(11) n
C35A C38A C38B N12 . . -0.18(11) n
C40 C39 C39A C42A . . -0.15(16) n
C40 C39 C39A C39B . . 178.26(11) n
C38B N16 C39B N13 . . 3.88(16) n
C38B N16 C39B C39A . . -172.50(9) n
C42B N13 C39B N16 . . -176.16(10) n
Li2 N13 C39B N16 . . -10.87(16) n
C42B N13 C39B C39A . . 0.57(11) n
Li2 N13 C39B C39A . . 165.85(10) n
C39 C39A C39B N16 . . -2.26(17) n
C42A C39A C39B N16 . . 176.33(9) n
C39 C39A C39B N13 . . -179.25(11) n
C42A C39A C39B N13 . . -0.66(11) n
C39A C39 C40 C41 . . -0.86(17) n
C39 C40 C41 C42 . . 0.93(19) n
C40 C41 C42 C42A . . 0.06(18) n
C41 C42 C42A C39A . . -1.05(16) n
C41 C42 C42A C42B . . -178.49(11) n
C39 C39A C42A C42 . . 1.13(16) n
C39B C39A C42A C42 . . -177.63(9) n
C39 C39A C42A C42B . . 179.23(10) n
C39B C39A C42A C42B . . 0.48(11) n
C43B N17 C42B N13 . . -7.40(16) n
C43B N17 C42B C42A . . 171.77(9) n
C39B N13 C42B N17 . . 179.01(9) n
Li2 N13 C42B N17 . . 14.30(16) n
C39B N13 C42B C42A . . -0.26(11) n
Li2 N13 C42B C42A . . -164.97(10) n
C42 C42A C42B N17 . . -1.74(18) n
C39A C42A C42B N17 . . -179.44(9) n
C42 C42A C42B N13 . . 177.55(11) n
C39A C42A C42B N13 . . -0.15(11) n
C44 C43 C43A C46A . . 0.42(16) n
C44 C43 C43A C43B . . 175.74(11) n
C42B N17 C43B N14 . . -0.40(16) n
C42B N17 C43B C43A . . -176.54(9) n
C46B N14 C43B N17 . . -177.01(10) n
Li2 N14 C43B N17 . . 0.49(17) n
C46B N14 C43B C43A . . -0.45(11) n
Li2 N14 C43B C43A . . 177.04(10) n
C43 C43A C43B N17 . . 1.23(18) n
C46A C43A C43B N17 . . 177.05(9) n
C43 C43A C43B N14 . . -175.48(11) n
C46A C43A C43B N14 . . 0.33(11) n
C43A C43 C44 C45 . . 0.63(18) n
C43 C44 C45 C46 . . -0.97(19) n
C44 C45 C46 C46A . . 0.22(18) n
C45 C46 C46A C43A . . 0.84(17) n
C45 C46 C46A C46B . . -176.07(11) n
C43 C43A C46A C46 . . -1.18(16) n
C43B C43A C46A C46 . . -177.69(10) n
C43 C43A C46A C46B . . 176.42(10) n
C43B C43A C46A C46B . . -0.09(11) n
C31B N18 C46B N14 . . 0.90(17) n
C31B N18 C46B C46A . . 179.41(9) n
C43B N14 C46B N18 . . 179.05(10) n
Li2 N14 C46B N18 . . 1.44(17) n
C43B N14 C46B C46A . . 0.40(11) n
Li2 N14 C46B C46A . . -177.21(10) n
C46 C46A C46B N18 . . -1.69(18) n
C43A C46A C46B N18 . . -178.95(9) n
C46 C46A C46B N14 . . 177.08(11) n
C43A C46A C46B N14 . . -0.18(12) n
O4 Li3 O22 C22 . . 49.60(19) n
O5 Li3 O22 C22 . . -84.78(15) n
O22 Li3 O22 C22 2_665 . 173.05(13) n
Li3 Li3 O22 C22 2_665 . 173.05(13) n
O4 Li3 O22 Li3 . 2_665 -123.46(15) n
O5 Li3 O22 Li3 . 2_665 102.16(12) n
O22 Li3 O22 Li3 2_665 2_665 0.0 n
Li3 O22 C22 C23 . . 169.52(12) n
Li3 O22 C22 C23 2_665 . -19.98(19) n
Li3 O22 C22 C21 . . -10.2(2) n
Li3 O22 C22 C21 2_665 . 160.33(13) n
O6 Li4 O25 C25 . . -78.53(17) n
O28 Li4 O25 C25 . . 46.56(19) n
O25 Li4 O25 C25 2_676 . 174.52(13) n
Li4 Li4 O25 C25 2_676 . 174.52(13) n
O6 Li4 O25 Li4 . 2_676 106.95(13) n
O28 Li4 O25 Li4 . 2_676 -127.97(15) n
O25 Li4 O25 Li4 2_676 2_676 -0.0020(10) n
O6 Li4 O28 C28 . . -26.1(6) n
O25 Li4 O28 C28 2_676 . 103.6(5) n
O25 Li4 O28 C28 . . -153.1(5) n
Li4 Li4 O28 C28 2_676 . 159.7(4) n
Li4 O25 C25 C26 2_676 . 161.47(12) n
Li4 O25 C25 C26 . . -11.39(19) n
Li4 O25 C25 C24 2_676 . -16.87(18) n
Li4 O25 C25 C24 . . 170.28(13) n
Li4 O28 C28 C27 . . 111.6(5) n
Li4 O28 C28 C29 . . -68.0(5) n
