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#$Date: 2024-05-05 05:43:56 +0300 (Sun, 05 May 2024) $
#$Revision: 291617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715556.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_7715556
loop_
_publ_author_name
'Petrus, Rafał'
'Kowaliński, Adrian'
'Lis, Tadeusz'
_publ_section_title
;
 Recycling primary lithium batteries using a coordination chemistry
 approach: recovery of lithium and manganese residues in the form of
 industrially important materials.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7450
_journal_page_last               7469
_journal_paper_doi               10.1039/d4dt00648h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C57.24 H64.48 Li6 O23.62'
_chemical_formula_sum            'C57.24 H64.48 Li6 O23.62'
_chemical_formula_weight         1172.00
_chemical_properties_physical    Moisture-sensitive,Hygroscopic,Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.57(2)
_cell_angle_beta                 108.41(2)
_cell_angle_gamma                111.69(2)
_cell_formula_units_Z            1
_cell_length_a                   10.823(3)
_cell_length_b                   12.501(3)
_cell_length_c                   13.588(4)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5920
_cell_measurement_theta_min      3.1210
_cell_volume                     1499.8(9)
_computing_cell_refinement       'CrysAlisPro 1.171.36.28  (Agilent, 2013)'
_computing_data_collection       'CrysAlisPro 1.171.36.28  (Agilent, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.36.28  (Agilent, 2013)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Xcalibur, Sapphire2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11032
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1134P)²+0.2209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4071
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00648h2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7715548--7715558.cif.'
_cod_original_cell_volume        1499.8(8)
_cod_database_code               7715556
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.7026(5) 0.6503(4) 0.6053(4) 0.0433(11) Uani 1 1 d . . . . .
Li2 Li 0.6038(5) 0.4150(4) 0.3944(4) 0.0452(11) Uani 1 1 d . . . . .
Li3 Li 0.5098(5) 0.3855(4) 0.5840(4) 0.0412(10) Uani 1 1 d . . . . .
O1 O 0.68101(19) 0.54056(17) 0.68069(14) 0.0388(4) Uani 1 1 d . . . . .
C1 C 0.7577(3) 0.5714(3) 0.7879(2) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.7280(3) 0.4807(3) 0.8354(2) 0.0478(7) Uani 1 1 d . . . . .
H2 H 0.6499 0.3989 0.7889 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8080(3) 0.5061(3) 0.9464(2) 0.0536(8) Uani 1 1 d . . . . .
H3 H 0.7847 0.4420 0.9748 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9234(3) 0.6256(3) 1.0179(2) 0.0514(8) Uani 1 1 d . . . . .
H4 H 0.9791 0.6432 1.0946 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9543(3) 0.7161(3) 0.9754(2) 0.0461(7) Uani 1 1 d . . . . .
H5 H 1.0322 0.7974 1.0240 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8753(3) 0.6940(3) 0.8623(2) 0.0389(6) Uani 1 1 d . . . . .
C7 C 0.9199(3) 0.7947(3) 0.8229(2) 0.0407(7) Uani 1 1 d . . . . .
O2 O 0.8754(2) 0.78689(18) 0.72549(16) 0.0451(5) Uani 1 1 d . . . . .
O3 O 1.0216(2) 0.90628(19) 0.90673(16) 0.0532(6) Uani 1 1 d . . . . .
C8A C 1.0674(5) 1.0098(5) 0.8746(6) 0.0458(13) Uani 0.77 1 d . . P A 1
H8A1 H 1.1208 0.9996 0.8300 0.069 Uiso 0.77 1 calc R U P A 1
H8A2 H 1.1324 1.0863 0.9418 0.069 Uiso 0.77 1 calc R U P A 1
H8A3 H 0.9804 1.0150 0.8299 0.069 Uiso 0.77 1 calc R U P A 1
C8B C 1.068(4) 1.020(4) 0.857(4) 0.136(18) Uiso 0.23 1 d D . P A 2
H8B1 H 0.9913 0.9998 0.7822 0.163 Uiso 0.23 1 calc R U P A 2
H8B2 H 1.0943 1.1021 0.9095 0.163 Uiso 0.23 1 calc R U P A 2
C9B C 1.1991(15) 1.0121(14) 0.8511(11) 0.057(4) Uiso 0.23 1 d D . P A 2
H9B1 H 1.1599 0.9321 0.7894 0.068 Uiso 0.23 1 calc R U P A 2
H9B2 H 1.2452 1.0783 0.8258 0.068 Uiso 0.23 1 calc R U P A 2
O4B O 1.3162(14) 1.0191(12) 0.9408(10) 0.086(4) Uiso 0.23 1 d D . P A 2
C10B C 1.433(3) 1.000(3) 0.932(3) 0.145(10) Uiso 0.23 1 d D . P A 2
H10A H 1.4999 1.0096 1.0053 0.218 Uiso 0.23 1 calc R U P A 2
H10B H 1.3926 0.9153 0.8780 0.218 Uiso 0.23 1 calc R U P A 2
H10C H 1.4868 1.0604 0.9060 0.218 Uiso 0.23 1 calc R U P A 2
O5 O 0.67175(19) 0.59243(17) 0.44923(14) 0.0383(4) Uani 1 1 d . . . . .
C11 C 0.7535(3) 0.6559(2) 0.4066(2) 0.0360(6) Uani 1 1 d . . . . .
C12 C 0.8751(3) 0.7756(3) 0.4752(2) 0.0416(6) Uani 1 1 d . . . . .
H12 H 0.8979 0.8091 0.5523 0.050 Uiso 1 1 calc R U . . .
C13 C 0.9614(3) 0.8449(3) 0.4334(3) 0.0451(7) Uani 1 1 d . . . . .
H13 H 1.0437 0.9241 0.4823 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9299(3) 0.8006(3) 0.3205(3) 0.0479(7) Uani 1 1 d . . . . .
H14 H 0.9891 0.8489 0.2917 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8105(3) 0.6846(3) 0.2511(2) 0.0448(7) Uani 1 1 d . . . . .
H15 H 0.7872 0.6542 0.1737 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7231(3) 0.6108(3) 0.2916(2) 0.0374(6) Uani 1 1 d . . . . .
C17 C 0.6048(3) 0.4842(3) 0.2143(2) 0.0409(6) Uani 1 1 d . . . . .
O6 O 0.5466(2) 0.39904(18) 0.24111(15) 0.0458(5) Uani 1 1 d . . . . .
O7 O 0.5658(2) 0.4677(2) 0.10608(16) 0.0558(6) Uani 1 1 d . . . . .
C18A C 0.4569(9) 0.3445(7) 0.0263(5) 0.0541(15) Uani 0.77 1 d . . P B 3
H18A H 0.4905 0.2847 0.0425 0.081 Uiso 0.77 1 calc R U P B 3
H18B H 0.4427 0.3408 -0.0495 0.081 Uiso 0.77 1 calc R U P B 3
H18C H 0.3631 0.3239 0.0315 0.081 Uiso 0.77 1 calc R U P B 3
C18B C 0.418(3) 0.338(4) 0.029(3) 0.076(11) Uiso 0.23 1 d D . P B 4
H18D H 0.3946 0.2842 0.0711 0.091 Uiso 0.23 1 calc R U P B 4
H18E H 0.3320 0.3499 -0.0080 0.091 Uiso 0.23 1 calc R U P B 4
C19B C 0.4714(15) 0.2917(15) -0.0508(12) 0.059(4) Uiso 0.23 1 d D . P B 4
H19A H 0.3887 0.2132 -0.1119 0.071 Uiso 0.23 1 calc R U P B 4
H19B H 0.5025 0.3533 -0.0848 0.071 Uiso 0.23 1 calc R U P B 4
O8B O 0.5922(13) 0.2700(12) 0.0011(10) 0.079(3) Uiso 0.23 1 d D . P B 4
C20B C 0.536(3) 0.151(2) 0.008(3) 0.150(10) Uiso 0.23 1 d D . P B 4
H20A H 0.6178 0.1357 0.0432 0.225 Uiso 0.23 1 calc R U P B 4
H20B H 0.4800 0.1491 0.0524 0.225 Uiso 0.23 1 calc R U P B 4
H20C H 0.4704 0.0876 -0.0679 0.225 Uiso 0.23 1 calc R U P B 4
O9 O 0.46208(18) 0.30207(16) 0.42927(14) 0.0381(4) Uani 1 1 d . . . . .
C21 C 0.4097(3) 0.1815(3) 0.3762(2) 0.0406(7) Uani 1 1 d . . . . .
C22 C 0.3796(3) 0.1352(3) 0.2620(2) 0.0476(7) Uani 1 1 d . . . . .
H22 H 0.3991 0.1917 0.2253 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3225(3) 0.0097(3) 0.2024(3) 0.0553(9) Uani 1 1 d . . . . .
H23 H 0.3042 -0.0179 0.1259 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2915(3) -0.0763(3) 0.2518(3) 0.0558(9) Uani 1 1 d . . . . .
H24 H 0.2517 -0.1624 0.2100 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3194(3) -0.0351(3) 0.3621(3) 0.0512(8) Uani 1 1 d . . . . .
H25 H 0.2996 -0.0935 0.3970 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3768(3) 0.0919(3) 0.4256(2) 0.0428(7) Uani 1 1 d . . . . .
C27 C 0.4015(3) 0.1297(3) 0.5434(3) 0.0442(7) Uani 1 1 d . . . . .
O10 O 0.4690(2) 0.23672(19) 0.61298(16) 0.0480(5) Uani 1 1 d . . . . .
O11 O 0.3412(2) 0.0338(2) 0.5716(2) 0.0557(6) Uani 1 1 d . . . . .
C28A C 0.3646(17) 0.0690(13) 0.6880(14) 0.061(4) Uani 0.65 1 d . . P C 5
H28A H 0.4709 0.1123 0.7374 0.092 Uiso 0.65 1 calc R U P C 5
H28B H 0.3165 -0.0058 0.7019 0.092 Uiso 0.65 1 calc R U P C 5
H28C H 0.3223 0.1243 0.7030 0.092 Uiso 0.65 1 calc R U P C 5
C28B C 0.343(3) 0.064(3) 0.682(2) 0.070(9) Uani 0.35 1 d . . P C 6
H28D H 0.4380 0.1381 0.7361 0.085 Uiso 0.35 1 calc R U P C 6
H28E H 0.2633 0.0871 0.6786 0.085 Uiso 0.35 1 calc R U P C 6
C29B C 0.3222(12) -0.0339(9) 0.7235(9) 0.062(3) Uani 0.35 1 d . . P C 6
H29A H 0.3801 -0.0739 0.7054 0.074 Uiso 0.35 1 calc R U P C 6
H29B H 0.2166 -0.0973 0.6831 0.074 Uiso 0.35 1 calc R U P C 6
O12B O 0.3640(10) 0.0030(8) 0.8416(8) 0.083(2) Uani 0.35 1 d . . P C 6
C30B C 0.3192(16) -0.1061(11) 0.8698(13) 0.087(4) Uani 0.35 1 d . . P C 6
H30A H 0.2252 -0.1730 0.8086 0.130 Uiso 0.35 1 calc R U P C 6
H30B H 0.3071 -0.0857 0.9388 0.130 Uiso 0.35 1 calc R U P C 6
H30C H 0.3950 -0.1332 0.8810 0.130 Uiso 0.35 1 calc R U P C 6
O13 O 0.7744(2) 0.3881(2) 0.4294(2) 0.0602(6) Uani 1 1 d . . . . .
H13A H 0.8463 0.4366 0.4224 0.090 Uiso 1 1 calc R U . . .
C31 C 0.8209(4) 0.3234(4) 0.4941(3) 0.0651(9) Uani 1 1 d . . . . .
H31A H 0.8931 0.3041 0.4747 0.078 Uiso 1 1 calc R U . . .
H31B H 0.7345 0.2436 0.4749 0.078 Uiso 1 1 calc R U . . .
C32 C 0.8896(4) 0.3962(4) 0.6167(3) 0.0656(10) Uani 1 1 d . . . . .
H32A H 0.8232 0.4251 0.6355 0.079 Uiso 1 1 calc R U . . .
H32B H 0.9051 0.3430 0.6585 0.079 Uiso 1 1 calc R U . . .
O14 O 1.0277(3) 0.5005(3) 0.6482(2) 0.0676(7) Uani 1 1 d . . . . .
C33 C 1.0996(5) 0.5726(5) 0.7646(3) 0.0899(14) Uani 1 1 d . . . . .
H33A H 1.0357 0.6018 0.7856 0.135 Uiso 1 1 calc R U . . .
H33B H 1.1927 0.6443 0.7824 0.135 Uiso 1 1 calc R U . . .
H33C H 1.1202 0.5216 0.8063 0.135 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Li1 O2 96.3(2) . . ?
O1 Li1 O5 120.3(3) . . ?
O2 Li1 O5 125.3(3) . . ?
O1 Li1 O9 112.6(2) . 2_666 ?
O2 Li1 O9 108.4(2) . 2_666 ?
O5 Li1 O9 94.1(2) . 2_666 ?
O6 Li2 O9 117.9(3) . . ?
O6 Li2 O13 103.0(2) . . ?
O9 Li2 O13 109.2(3) . . ?
O6 Li2 O5 93.4(2) . . ?
O9 Li2 O5 122.7(3) . . ?
O13 Li2 O5 108.4(2) . . ?
O1 Li3 O10 123.4(3) . . ?
O1 Li3 O9 123.5(2) . . ?
O10 Li3 O9 92.7(2) . . ?
O1 Li3 O5 109.7(2) . 2_666 ?
O10 Li3 O5 107.5(2) . 2_666 ?
O9 Li3 O5 95.7(2) . 2_666 ?
C1 O1 Li1 125.1(2) . . ?
C1 O1 Li3 124.8(2) . . ?
Li1 O1 Li3 109.4(2) . . ?
O1 C1 C2 119.7(2) . . ?
O1 C1 C6 123.9(3) . . ?
C2 C1 C6 116.4(2) . . ?
C3 C2 C1 122.5(3) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 118.6(3) . . ?
C4 C5 C6 122.6(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 118.9(3) . . ?
C1 C6 C7 121.8(2) . . ?
O2 C7 O3 119.9(3) . . ?
O2 C7 C6 126.8(2) . . ?
O3 C7 C6 113.3(2) . . ?
C7 O2 Li1 124.2(2) . . ?
C7 O3 C8A 116.4(3) . . ?
C7 O3 C8B 111.4(17) . . ?
C9B C8B O3 95(2) . . ?
O4B C9B C8B 125(2) . . ?
C10B O4B C9B 124.8(17) . . ?
O4B C10B C10B 115(2) . 2_877 ?
C11 O5 Li2 115.8(2) . . ?
C11 O5 Li1 125.3(2) . . ?
Li2 O5 Li1 109.2(2) . . ?
C11 O5 Li3 109.6(2) . 2_666 ?
Li2 O5 Li3 106.5(2) . 2_666 ?
Li1 O5 Li3 84.4(2) . 2_666 ?
O5 C11 C12 120.3(2) . . ?
O5 C11 C16 122.9(2) . . ?
C12 C11 C16 116.8(2) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 C14 120.9(3) . . ?
C15 C14 C13 118.5(3) . . ?
C14 C15 C16 121.9(3) . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 C17 118.7(2) . . ?
C11 C16 C17 121.2(2) . . ?
O6 C17 O7 120.7(3) . . ?
O6 C17 C16 126.1(2) . . ?
O7 C17 C16 113.2(3) . . ?
C17 O6 Li2 122.6(2) . . ?
C17 O7 C18A 116.1(4) . . ?
C17 O7 C18B 109.7(14) . . ?
C19B C18B O7 96.8(16) . . ?
O8B C19B C18B 112.9(19) . . ?
C20B O8B C19B 108.8(17) . . ?
C21 O9 Li2 117.4(2) . . ?
C21 O9 Li3 126.7(2) . . ?
Li2 O9 Li3 106.7(2) . . ?
C21 O9 Li1 111.1(2) . 2_666 ?
Li2 O9 Li1 103.5(2) . 2_666 ?
Li3 O9 Li1 84.4(2) . 2_666 ?
O9 C21 C22 119.5(3) . . ?
O9 C21 C26 124.2(2) . . ?
C22 C21 C26 116.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C24 C23 C22 121.4(3) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C25 C26 121.7(3) . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 C27 118.9(3) . . ?
C21 C26 C27 120.8(2) . . ?
O10 C27 O11 120.4(3) . . ?
O10 C27 C26 126.2(3) . . ?
O11 C27 C26 113.4(3) . . ?
C27 O10 Li3 127.1(2) . . ?
C27 O11 C28A 114.3(6) . . ?
C27 O11 C28B 116.6(12) . . ?
C29B C28B O11 114.6(19) . . ?
C28B C29B O12B 115.5(12) . . ?
C29B O12B C30B 109.9(10) . . ?
C31 O13 Li2 131.0(2) . . ?
O13 C31 C32 112.4(3) . . ?
O14 C32 C31 109.5(3) . . ?
C33 O14 C32 112.1(3) . . ?
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 O1 1.875(5) . ?
Li1 O2 1.891(5) . ?
Li1 O5 1.959(5) . ?
Li1 O9 2.032(5) 2_666 ?
Li2 O6 1.917(5) . ?
Li2 O9 1.928(5) . ?
Li2 O13 1.930(5) . ?
Li2 O5 1.935(5) . ?
Li3 O1 1.901(5) . ?
Li3 O10 1.906(5) . ?
Li3 O9 1.933(5) . ?
Li3 O5 2.009(5) 2_666 ?
O1 C1 1.309(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.436(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.360(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.453(4) . ?
C7 O2 1.225(3) . ?
C7 O3 1.355(3) . ?
O3 C8A 1.421(7) . ?
O3 C8B 1.69(5) . ?
C8B C9B 1.481(19) . ?
C9B O4B 1.413(14) . ?
O4B C10B 1.405(18) . ?
C10B C10B 1.96(6) 2_877 ?
O5 C11 1.324(3) . ?
O5 Li3 2.009(5) 2_666 ?
C11 C12 1.415(4) . ?
C11 C16 1.422(4) . ?
C11 Li3 2.752(5) 2_666 ?
C12 C13 1.378(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.475(4) . ?
C17 O6 1.217(3) . ?
C17 O7 1.340(3) . ?
O7 C18A 1.436(6) . ?
O7 C18B 1.60(3) . ?
C18B C19B 1.490(18) . ?
C19B O8B 1.430(13) . ?
O8B C20B 1.415(17) . ?
O9 C21 1.323(3) . ?
O9 Li1 2.032(5) 2_666 ?
C21 C22 1.414(4) . ?
C21 C26 1.419(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.366(5) . ?
C25 C26 1.409(4) . ?
C26 C27 1.472(4) . ?
C27 O10 1.228(3) . ?
C27 O11 1.337(4) . ?
O11 C28A 1.457(16) . ?
O11 C28B 1.46(3) . ?
C28B C29B 1.43(3) . ?
C29B O12B 1.434(13) . ?
O12B C30B 1.447(13) . ?
O13 C31 1.418(4) . ?
C31 C32 1.488(5) . ?
C32 O14 1.425(4) . ?
O14 C33 1.415(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O10 0.95 2.38 3.258(4) 153.7 .
C10B H10A O4B 0.98 2.09 2.85(3) 133.3 2_877
C22 H22 O6 0.95 2.41 3.248(4) 147.4 .
O13 H13A O14 0.84 1.94 2.738(3) 158.7 2_766
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Li1 O1 C1 9.1(3) . . . . ?
O5 Li1 O1 C1 146.7(2) . . . . ?
O9 Li1 O1 C1 -103.8(3) 2_666 . . . ?
C7 Li1 O1 C1 3.3(2) . . . . ?
O2 Li1 O1 Li3 179.3(2) . . . . ?
O5 Li1 O1 Li3 -43.1(3) . . . . ?
O9 Li1 O1 Li3 66.4(3) 2_666 . . . ?
C7 Li1 O1 Li3 173.51(18) . . . . ?
Li1 O1 C1 C2 178.2(3) . . . . ?
Li3 O1 C1 C2 9.5(4) . . . . ?
Li1 O1 C1 C6 -3.2(4) . . . . ?
Li3 O1 C1 C6 -171.9(3) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
O1 C1 C6 C5 -177.7(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
O1 C1 C6 C7 -0.8(4) . . . . ?
C2 C1 C6 C7 177.9(2) . . . . ?
C5 C6 C7 O2 170.3(3) . . . . ?
C1 C6 C7 O2 -6.6(4) . . . . ?
C5 C6 C7 O3 -9.6(3) . . . . ?
C1 C6 C7 O3 173.4(2) . . . . ?
O3 C7 O2 Li1 -163.7(2) . . . . ?
C6 C7 O2 Li1 16.4(4) . . . . ?
O1 Li1 O2 C7 -15.6(3) . . . . ?
O5 Li1 O2 C7 -150.0(3) . . . . ?
O9 Li1 O2 C7 100.8(3) 2_666 . . . ?
O2 C7 O3 C8A 1.8(4) . . . . ?
C6 C7 O3 C8A -178.3(3) . . . . ?
O2 C7 O3 C8B 0.7(9) . . . . ?
C6 C7 O3 C8B -179.3(9) . . . . ?
C7 O3 C8B C9B -94(2) . . . . ?
O3 C8B C9B O4B -54(3) . . . . ?
C8B C9B O4B C10B 174(3) . . . . ?
C9B O4B C10B C10B -174(2) . . . 2_877 ?
O5 C11 C12 C13 -179.2(3) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C11 1.7(4) . . . . ?
C14 C15 C16 C17 -175.3(3) . . . . ?
O5 C11 C16 C15 177.5(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
O5 C11 C16 C17 -5.5(4) . . . . ?
C12 C11 C16 C17 176.2(2) . . . . ?
C15 C16 C17 O6 159.4(3) . . . . ?
C11 C16 C17 O6 -17.6(4) . . . . ?
C15 C16 C17 O7 -19.0(4) . . . . ?
C11 C16 C17 O7 164.0(2) . . . . ?
O7 C17 O6 Li2 177.2(3) . . . . ?
C16 C17 O6 Li2 -1.1(4) . . . . ?
O6 C17 O7 C18A -1.9(6) . . . . ?
C16 C17 O7 C18A 176.7(5) . . . . ?
O6 C17 O7 C18B 12.2(14) . . . . ?
C16 C17 O7 C18B -169.3(13) . . . . ?
Li2 C17 O7 C18B 16.2(15) . . . . ?
C17 O7 C18B C19B -131.5(17) . . . . ?
O7 C18B C19B O8B 65(3) . . . . ?
C18B C19B O8B C20B 83(2) . . . . ?
Li2 O9 C21 C22 -38.2(3) . . . . ?
Li3 O9 C21 C22 179.6(2) . . . . ?
Li1 O9 C21 C22 80.5(3) 2_666 . . . ?
Li2 O9 C21 C26 143.5(3) . . . . ?
Li3 O9 C21 C26 1.3(4) . . . . ?
Li1 O9 C21 C26 -97.8(3) 2_666 . . . ?
O9 C21 C22 C23 -179.0(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C24 C25 C26 C27 178.8(3) . . . . ?
O9 C21 C26 C25 179.2(2) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
O9 C21 C26 C27 -0.6(4) . . . . ?
C22 C21 C26 C27 -179.0(2) . . . . ?
C25 C26 C27 O10 169.2(3) . . . . ?
C21 C26 C27 O10 -11.0(4) . . . . ?
C25 C26 C27 O11 -11.1(4) . . . . ?
C21 C26 C27 O11 168.7(2) . . . . ?
O11 C27 O10 Li3 -159.2(2) . . . . ?
C26 C27 O10 Li3 20.5(4) . . . . ?
O10 C27 O11 C28A -0.4(7) . . . . ?
C26 C27 O11 C28A 179.8(6) . . . . ?
O10 C27 O11 C28B 8.2(13) . . . . ?
C26 C27 O11 C28B -171.6(13) . . . . ?
C27 O11 C28B C29B -160.9(14) . . . . ?
O11 C28B C29B O12B 163.0(15) . . . . ?
C28B C29B O12B C30B 172.1(16) . . . . ?
Li2 O13 C31 C32 -77.3(4) . . . . ?
O13 C31 C32 O14 -68.8(4) . . . . ?
C31 C32 O14 C33 -179.1(3) . . . . ?
