#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321502.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_4321502
loop_
_publ_author_name
'Timothy J. Boyle'
'Dawn M. Pedrotty'
'Todd M. Alam'
'Sara C. Vick'
'Mark A. Rodriguez'
_publ_section_title
;
 Structural Diversity in Solvated Lithium Aryloxides. Syntheses,
 Characterization, and Structures of [Li(OAr)(THF)x]n and [Li(OAr)(py)x]2
 Complexes Where OAr = OC6H5, OC6H4(2-Me), OC6H3(2,6-(Me))2, OC6H4(2-Pri),
 OC6H3(2,6-(Pri))2, OC6H4(2-But), OC6H3(2,6-(But))2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5133
_journal_page_last               5146
_journal_paper_doi               10.1021/ic000432a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C44 H60 Li4 O8'
_chemical_formula_weight         744.68
_chemical_name_common            '[Li(OMP)(THF)]4'
_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                 108.425(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.187(7)
_cell_length_b                   14.941(7)
_cell_length_c                   18.920(10)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    168(2)
_cell_volume                     4341(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25189
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spindle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          .3mm
_exptl_crystal_size_min          .2mm
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2760
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                3947
_reflns_number_total             9686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000432a_2.cif
_cod_data_source_block           dmtp2a
_cod_database_code               4321502
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.2532(5) 0.6854(5) 0.3012(4) 0.0394(17) Uani 1 1 d . . .
Li2 Li 0.1715(4) 0.7671(5) 0.1770(4) 0.0369(16) Uani 1 1 d . . .
Li3 Li 0.2448(5) 0.8596(5) 0.3000(4) 0.0411(17) Uani 1 1 d . . .
Li4 Li 0.3403(5) 0.7756(5) 0.2309(4) 0.0376(16) Uani 1 1 d . . .
O1 O 0.26074(17) 0.67486(18) 0.19936(15) 0.0368(7) Uani 1 1 d . . .
O2 O 0.15480(17) 0.76755(18) 0.27615(15) 0.0351(7) Uani 1 1 d . . .
O3 O 0.25278(17) 0.86808(18) 0.19839(16) 0.0378(7) Uani 1 1 d . . .
O4 O 0.34164(18) 0.77575(19) 0.33597(15) 0.0375(7) Uani 1 1 d . . .
O5 O 0.26256(19) 0.58358(19) 0.36832(16) 0.0426(8) Uani 1 1 d . . .
O6 O 0.08097(18) 0.7544(2) 0.08224(16) 0.0439(8) Uani 1 1 d . . .
O7 O 0.2310(2) 0.9607(2) 0.35878(17) 0.0455(8) Uani 1 1 d . . .
O8 O 0.4415(2) 0.7900(2) 0.19906(17) 0.0487(8) Uani 1 1 d . . .
C1 C 0.2673(3) 0.5954(3) 0.1712(2) 0.0377(10) Uani 1 1 d . . .
C2 C 0.3443(3) 0.5720(3) 0.1524(3) 0.0519(13) Uani 1 1 d . . .
H2 H 0.3888 0.6156 0.1590 0.062 Uiso 1 1 calc R A 1
C3 C 0.3556(4) 0.4892(4) 0.1256(3) 0.0658(16) Uani 1 1 d . . .
H3 H 0.4069 0.4767 0.1132 0.079 Uiso 1 1 calc R B 1
C4 C 0.2931(4) 0.4248(4) 0.1166(3) 0.0624(15) Uani 1 1 d . . .
H4 H 0.3017 0.3671 0.0990 0.075 Uiso 1 1 calc R C 1
C5 C 0.2182(4) 0.4429(3) 0.1329(3) 0.0561(14) Uani 1 1 d . . .
H5 H 0.1756 0.3972 0.1265 0.067 Uiso 1 1 calc R D 1
C6 C 0.2026(3) 0.5287(3) 0.1593(3) 0.0478(12) Uani 1 1 d . . .
C7 C 0.1213(3) 0.5480(3) 0.1730(3) 0.0523(13) Uani 1 1 d . . .
H7A H 0.1334 0.5759 0.2221 0.078 Uiso 1 1 calc R E 1
H7B H 0.0890 0.4922 0.1715 0.078 Uiso 1 1 calc R E 1
H7C H 0.0865 0.5889 0.1345 0.078 Uiso 1 1 calc R E 1
C8 C 0.2926(3) 0.5954(3) 0.4473(3) 0.0504(12) Uani 1 1 d . . .
H8A H 0.2434 0.6097 0.4658 0.060 Uiso 1 1 calc R F 1
H8B H 0.3356 0.6447 0.4613 0.060 Uiso 1 1 calc R F 1
C9 C 0.3343(3) 0.5078(3) 0.4795(3) 0.0563(14) Uani 1 1 d . . .
H9A H 0.3293 0.4972 0.5296 0.068 Uiso 1 1 calc R G 1
H9B H 0.3964 0.5060 0.4826 0.068 Uiso 1 1 calc R G 1
C10 C 0.2810(4) 0.4403(3) 0.4233(3) 0.0618(15) Uani 1 1 d . . .
H10A H 0.3169 0.3878 0.4198 0.074 Uiso 1 1 calc R H 1
H10B H 0.2301 0.4196 0.4372 0.074 Uiso 1 1 calc R H 1
C11 C 0.2529(4) 0.4905(3) 0.3519(3) 0.0769(19) Uani 1 1 d . . .
H11A H 0.2891 0.4731 0.3206 0.092 Uiso 1 1 calc R I 1
H11B H 0.1914 0.4766 0.3242 0.092 Uiso 1 1 calc R I 1
C12 C 0.0751(3) 0.7585(3) 0.2812(2) 0.0385(11) Uani 1 1 d . . .
C13 C 0.0526(3) 0.6796(3) 0.3150(3) 0.0475(12) Uani 1 1 d . . .
H13 H 0.0960 0.6357 0.3358 0.057 Uiso 1 1 calc R J 1
C14 C -0.0303(3) 0.6665(3) 0.3179(3) 0.0539(13) Uani 1 1 d . . .
H14 H -0.0439 0.6137 0.3400 0.065 Uiso 1 1 calc R K 1
C15 C -0.0936(3) 0.7297(3) 0.2889(3) 0.0493(12) Uani 1 1 d . . .
H15 H -0.1508 0.7203 0.2911 0.059 Uiso 1 1 calc R L 1
C16 C -0.0750(3) 0.8063(3) 0.2566(3) 0.0463(12) Uani 1 1 d . . .
H16 H -0.1199 0.8487 0.2362 0.056 Uiso 1 1 calc R M 1
C17 C 0.0087(3) 0.8232(3) 0.2532(2) 0.0414(11) Uani 1 1 d . . .
C18 C 0.0284(3) 0.9074(3) 0.2201(3) 0.0499(12) Uani 1 1 d . . .
H18A H -0.0256 0.9412 0.1982 0.075 Uiso 1 1 calc R N 1
H18B H 0.0545 0.8932 0.1812 0.075 Uiso 1 1 calc R N 1
H18C H 0.0693 0.9435 0.2589 0.075 Uiso 1 1 calc R N 1
C19 C -0.0113(3) 0.7589(4) 0.0661(3) 0.0649(16) Uani 1 1 d . . .
H19A H -0.0302 0.8218 0.0664 0.078 Uiso 1 1 calc R O 1
H19B H -0.0293 0.7251 0.1037 0.078 Uiso 1 1 calc R O 1
C20 C -0.0513(3) 0.7184(3) -0.0099(3) 0.0552(13) Uani 1 1 d . . .
H20A H -0.0728 0.7657 -0.0480 0.066 Uiso 1 1 calc R P 1
H20B H -0.1005 0.6787 -0.0106 0.066 Uiso 1 1 calc R P 1
C21 C 0.0215(3) 0.6657(4) -0.0245(3) 0.0577(14) Uani 1 1 d . . .
H21A H 0.0238 0.6036 -0.0056 0.069 Uiso 1 1 calc R Q 1
H21B H 0.0153 0.6643 -0.0782 0.069 Uiso 1 1 calc R Q 1
C22 C 0.1004(3) 0.7185(4) 0.0191(3) 0.0576(14) Uani 1 1 d . . .
H22A H 0.1523 0.6793 0.0354 0.069 Uiso 1 1 calc R R 1
H22B H 0.1119 0.7674 -0.0119 0.069 Uiso 1 1 calc R R 1
C23 C 0.2476(3) 0.9482(3) 0.1661(2) 0.0374(10) Uani 1 1 d . . .
C24 C 0.1759(3) 0.9680(3) 0.1014(3) 0.0516(13) Uani 1 1 d . . .
H24 H 0.1337 0.9227 0.0817 0.062 Uiso 1 1 calc R S 1
C25 C 0.1656(4) 1.0491(4) 0.0667(3) 0.0626(15) Uani 1 1 d . . .
H25 H 0.1176 1.0601 0.0232 0.075 Uiso 1 1 calc R T 1
C26 C 0.2271(4) 1.1153(4) 0.0966(4) 0.0641(15) Uani 1 1 d . . .
H26 H 0.2199 1.1727 0.0738 0.077 Uiso 1 1 calc R U 1
C27 C 0.2965(3) 1.0999(3) 0.1571(3) 0.0487(12) Uani 1 1 d . . .
H27 H 0.3375 1.1466 0.1758 0.058 Uiso 1 1 calc R V 1
C28 C 0.3100(3) 1.0158(3) 0.1937(3) 0.0498(12) Uani 1 1 d . . .
C29 C 0.3867(3) 0.9996(4) 0.2587(3) 0.0596(14) Uani 1 1 d . . .
H29A H 0.3682 0.9772 0.3000 0.089 Uiso 1 1 calc R W 1
H29B H 0.4190 1.0557 0.2736 0.089 Uiso 1 1 calc R W 1
H29C H 0.4243 0.9552 0.2461 0.089 Uiso 1 1 calc R W 1
C30 C 0.1984(4) 0.9411(4) 0.4203(3) 0.0644(15) Uani 1 1 d . . .
H30A H 0.2469 0.9381 0.4678 0.077 Uiso 1 1 calc R X 1
H30B H 0.1670 0.8833 0.4122 0.077 Uiso 1 1 calc R X 1
C31 C 0.1378(4) 1.0168(4) 0.4217(3) 0.0659(16) Uani 1 1 d . . .
H31A H 0.1360 1.0277 0.4729 0.079 Uiso 1 1 calc R Y 1
H31B H 0.0780 1.0047 0.3884 0.079 Uiso 1 1 calc R Y 1
C32 C 0.1782(4) 1.0945(4) 0.3940(4) 0.0778(18) Uani 1 1 d . . .
H32A H 0.1327 1.1365 0.3652 0.093 Uiso 1 1 calc R Z 1
H32B H 0.2189 1.1272 0.4363 0.093 Uiso 1 1 calc R Z 1
C33 C 0.2258(4) 1.0546(3) 0.3454(3) 0.0624(15) Uani 1 1 d . . .
H33A H 0.1941 1.0670 0.2923 0.075 Uiso 1 1 calc R A 1
H33B H 0.2849 1.0806 0.3577 0.075 Uiso 1 1 calc R A 1
C34 C 0.4184(3) 0.7814(3) 0.3904(2) 0.0392(11) Uani 1 1 d . . .
C35 C 0.4362(3) 0.8547(3) 0.4395(3) 0.0508(13) Uani 1 1 d . . .
H35 H 0.3926 0.8992 0.4337 0.061 Uiso 1 1 calc R B 1
C36 C 0.5145(3) 0.8646(4) 0.4958(3) 0.0612(15) Uani 1 1 d . . .
H36 H 0.5242 0.9139 0.5291 0.073 Uiso 1 1 calc R C 1
C37 C 0.5787(3) 0.8002(4) 0.5023(3) 0.0646(16) Uani 1 1 d . . .
H37 H 0.6336 0.8068 0.5396 0.078 Uiso 1 1 calc R D 1
C38 C 0.5640(3) 0.7276(3) 0.4558(3) 0.0536(13) Uani 1 1 d . . .
H38 H 0.6089 0.6847 0.4611 0.064 Uiso 1 1 calc R E 1
C39 C 0.4828(3) 0.7159(3) 0.4001(3) 0.0425(11) Uani 1 1 d . . .
C40 C 0.4668(3) 0.6350(3) 0.3523(3) 0.0527(13) Uani 1 1 d . . .
H40A H 0.4207 0.5990 0.3616 0.079 Uiso 1 1 calc R F 1
H40B H 0.5203 0.5995 0.3638 0.079 Uiso 1 1 calc R F 1
H40C H 0.4488 0.6530 0.2998 0.079 Uiso 1 1 calc R F 1
C41 C 0.5329(3) 0.7962(5) 0.2393(4) 0.079(2) Uani 1 1 d . . .
H41A H 0.5563 0.7365 0.2582 0.095 Uiso 1 1 calc R G 1
H41B H 0.5427 0.8372 0.2822 0.095 Uiso 1 1 calc R G 1
C42 C 0.5760(4) 0.8302(6) 0.1879(4) 0.111(3) Uani 1 1 d . . .
H42A H 0.6078 0.7816 0.1721 0.133 Uiso 1 1 calc R H 1
H42B H 0.6179 0.8780 0.2117 0.133 Uiso 1 1 calc R H 1
C43 C 0.5064(4) 0.8659(5) 0.1234(4) 0.0834(19) Uani 1 1 d . . .
H43A H 0.5201 0.8559 0.0766 0.100 Uiso 1 1 calc R I 1
H43B H 0.4982 0.9308 0.1293 0.100 Uiso 1 1 calc R I 1
C44 C 0.4269(3) 0.8150(4) 0.1230(3) 0.0609(15) Uani 1 1 d . . .
H44A H 0.3743 0.8529 0.1046 0.073 Uiso 1 1 calc R J 1
H44B H 0.4195 0.7613 0.0909 0.073 Uiso 1 1 calc R J 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Li1 O2 96.0(3) . . ?
O4 Li1 O5 115.2(4) . . ?
O2 Li1 O5 122.5(4) . . ?
O4 Li1 O1 97.0(4) . . ?
O2 Li1 O1 96.4(3) . . ?
O5 Li1 O1 123.7(4) . . ?
O4 Li1 Li4 49.2(2) . . ?
O2 Li1 Li4 94.8(3) . . ?
O5 Li1 Li4 142.4(4) . . ?
O1 Li1 Li4 48.0(2) . . ?
O4 Li1 Li3 48.2(2) . . ?
O2 Li1 Li3 48.1(2) . . ?
O5 Li1 Li3 140.8(4) . . ?
O1 Li1 Li3 95.2(3) . . ?
Li4 Li1 Li3 60.9(3) . . ?
O4 Li1 Li2 95.2(3) . . ?
O2 Li1 Li2 48.9(2) . . ?
O5 Li1 Li2 149.6(4) . . ?
O1 Li1 Li2 47.8(2) . . ?
Li4 Li1 Li2 59.9(3) . . ?
Li3 Li1 Li2 61.0(3) . . ?
O6 Li2 O1 115.2(4) . . ?
O6 Li2 O3 122.0(4) . . ?
O1 Li2 O3 95.6(3) . . ?
O6 Li2 O2 126.1(4) . . ?
O1 Li2 O2 96.4(3) . . ?
O3 Li2 O2 94.9(3) . . ?
O6 Li2 Li4 139.8(4) . . ?
O1 Li2 Li4 48.1(2) . . ?
O3 Li2 Li4 47.7(2) . . ?
O2 Li2 Li4 94.0(3) . . ?
O6 Li2 Li1 144.1(4) . . ?
O1 Li2 Li1 48.8(2) . . ?
O3 Li2 Li1 93.3(3) . . ?
O2 Li2 Li1 47.9(2) . . ?
Li4 Li2 Li1 59.9(3) . . ?
O6 Li2 Li3 149.9(4) . . ?
O1 Li2 Li3 94.8(3) . . ?
O3 Li2 Li3 47.9(2) . . ?
O2 Li2 Li3 47.2(2) . . ?
Li4 Li2 Li3 60.4(3) . . ?
Li1 Li2 Li3 59.5(3) . . ?
O7 Li3 O2 118.1(4) . . ?
O7 Li3 O4 121.9(4) . . ?
O2 Li3 O4 95.0(3) . . ?
O7 Li3 O3 124.5(4) . . ?
O2 Li3 O3 95.4(3) . . ?
O4 Li3 O3 95.1(4) . . ?
O7 Li3 Li1 142.4(4) . . ?
O2 Li3 Li1 48.0(2) . . ?
O4 Li3 Li1 47.3(2) . . ?
O3 Li3 Li1 93.0(3) . . ?
O7 Li3 Li4 148.3(4) . . ?
O2 Li3 Li4 93.5(3) . . ?
O4 Li3 Li4 48.4(2) . . ?
O3 Li3 Li4 47.0(2) . . ?
Li1 Li3 Li4 59.4(3) . . ?
O7 Li3 Li2 144.6(4) . . ?
O2 Li3 Li2 48.2(2) . . ?
O4 Li3 Li2 93.4(3) . . ?
O3 Li3 Li2 47.5(2) . . ?
Li1 Li3 Li2 59.5(3) . . ?
Li4 Li3 Li2 59.0(3) . . ?
O8 Li4 O3 115.5(4) . . ?
O8 Li4 O1 122.4(4) . . ?
O3 Li4 O1 96.2(3) . . ?
O8 Li4 O4 124.9(4) . . ?
O3 Li4 O4 95.3(3) . . ?
O1 Li4 O4 96.0(3) . . ?
O8 Li4 Li1 150.4(4) . . ?
O3 Li4 Li1 94.1(3) . . ?
O1 Li4 Li1 48.9(2) . . ?
O4 Li4 Li1 47.4(2) . . ?
O8 Li4 Li2 140.8(4) . . ?
O3 Li4 Li2 48.5(2) . . ?
O1 Li4 Li2 48.0(2) . . ?
O4 Li4 Li2 94.1(3) . . ?
Li1 Li4 Li2 60.2(3) . . ?
O8 Li4 Li3 142.3(4) . . ?
O3 Li4 Li3 48.1(2) . . ?
O1 Li4 Li3 94.9(3) . . ?
O4 Li4 Li3 47.5(2) . . ?
Li1 Li4 Li3 59.7(3) . . ?
Li2 Li4 Li3 60.7(3) . . ?
C1 O1 Li2 134.3(3) . . ?
C1 O1 Li4 133.6(3) . . ?
Li2 O1 Li4 83.8(3) . . ?
C1 O1 Li1 120.3(3) . . ?
Li2 O1 Li1 83.4(3) . . ?
Li4 O1 Li1 83.0(3) . . ?
C12 O2 Li1 131.0(3) . . ?
C12 O2 Li3 136.5(3) . . ?
Li1 O2 Li3 83.9(3) . . ?
C12 O2 Li2 119.6(3) . . ?
Li1 O2 Li2 83.2(3) . . ?
Li3 O2 Li2 84.6(3) . . ?
C23 O3 Li4 136.1(3) . . ?
C23 O3 Li2 130.9(3) . . ?
Li4 O3 Li2 83.8(3) . . ?
C23 O3 Li3 119.4(3) . . ?
Li4 O3 Li3 84.9(3) . . ?
Li2 O3 Li3 84.6(3) . . ?
C34 O4 Li1 135.6(3) . . ?
C34 O4 Li3 132.3(3) . . ?
Li1 O4 Li3 84.4(3) . . ?
C34 O4 Li4 118.9(3) . . ?
Li1 O4 Li4 83.4(3) . . ?
Li3 O4 Li4 84.2(3) . . ?
C11 O5 C8 109.1(3) . . ?
C11 O5 Li1 129.6(4) . . ?
C8 O5 Li1 120.9(3) . . ?
C19 O6 C22 109.2(3) . . ?
C19 O6 Li2 129.0(4) . . ?
C22 O6 Li2 120.6(3) . . ?
C33 O7 C30 109.0(4) . . ?
C33 O7 Li3 132.8(4) . . ?
C30 O7 Li3 116.2(4) . . ?
C44 O8 C41 109.3(4) . . ?
C44 O8 Li4 117.1(3) . . ?
C41 O8 Li4 132.5(4) . . ?
O1 C1 C6 123.3(4) . . ?
O1 C1 C2 120.3(4) . . ?
C6 C1 C2 116.4(4) . . ?
C3 C2 C1 122.5(5) . . ?
C4 C3 C2 120.1(6) . . ?
C3 C4 C5 120.4(5) . . ?
C4 C5 C6 121.6(5) . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 C7 120.1(4) . . ?
C5 C6 C7 120.9(4) . . ?
O5 C8 C9 106.0(4) . . ?
C8 C9 C10 102.2(4) . . ?
C11 C10 C9 104.1(4) . . ?
O5 C11 C10 108.3(4) . . ?
O2 C12 C17 122.8(4) . . ?
O2 C12 C13 120.1(4) . . ?
C17 C12 C13 117.1(4) . . ?
C14 C13 C12 121.4(5) . . ?
C15 C14 C13 120.0(5) . . ?
C14 C15 C16 120.6(5) . . ?
C15 C16 C17 121.5(5) . . ?
C16 C17 C12 119.3(4) . . ?
C16 C17 C18 120.8(4) . . ?
C12 C17 C18 119.8(4) . . ?
O6 C19 C20 107.0(4) . . ?
C19 C20 C21 104.9(4) . . ?
C22 C21 C20 101.6(4) . . ?
O6 C22 C21 106.3(4) . . ?
O3 C23 C28 122.6(4) . . ?
O3 C23 C24 119.7(4) . . ?
C28 C23 C24 117.7(4) . . ?
C25 C24 C23 122.7(5) . . ?
C24 C25 C26 118.2(5) . . ?
C27 C26 C25 121.5(5) . . ?
C26 C27 C28 121.6(5) . . ?
C23 C28 C27 118.2(5) . . ?
C23 C28 C29 120.8(4) . . ?
C27 C28 C29 120.9(5) . . ?
O7 C30 C31 105.5(4) . . ?
C30 C31 C32 102.4(5) . . ?
C33 C32 C31 105.8(5) . . ?
O7 C33 C32 107.2(5) . . ?
O4 C34 C39 121.9(4) . . ?
O4 C34 C35 120.1(4) . . ?
C39 C34 C35 118.0(4) . . ?
C36 C35 C34 122.6(5) . . ?
C35 C36 C37 118.1(5) . . ?
C38 C37 C36 121.2(5) . . ?
C37 C38 C39 120.5(5) . . ?
C34 C39 C38 119.5(4) . . ?
C34 C39 C40 120.7(4) . . ?
C38 C39 C40 119.9(4) . . ?
O8 C41 C42 107.4(5) . . ?
C41 C42 C43 106.0(5) . . ?
C42 C43 C44 104.6(5) . . ?
O8 C44 C43 105.0(4) . . ?
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 O4 1.926(8) . ?
Li1 O2 1.947(7) . ?
Li1 O5 1.958(7) . ?
Li1 O1 1.974(8) . ?
Li1 Li4 2.599(10) . ?
Li1 Li3 2.606(10) . ?
Li1 Li2 2.606(10) . ?
Li2 O6 1.933(7) . ?
Li2 O1 1.943(8) . ?
Li2 O3 1.958(7) . ?
Li2 O2 1.979(8) . ?
Li2 Li4 2.599(10) . ?
Li2 Li3 2.644(10) . ?
Li3 O7 1.930(8) . ?
Li3 O2 1.950(8) . ?
Li3 O4 1.953(8) . ?
Li3 O3 1.972(8) . ?
Li3 Li4 2.637(11) . ?
Li4 O8 1.928(8) . ?
Li4 O3 1.935(7) . ?
Li4 O1 1.947(8) . ?
Li4 O4 1.982(8) . ?
O1 C1 1.319(5) . ?
O2 C12 1.330(5) . ?
O3 C23 1.335(5) . ?
O4 C34 1.342(5) . ?
O5 C11 1.423(6) . ?
O5 C8 1.429(5) . ?
O6 C19 1.428(6) . ?
O6 C22 1.432(6) . ?
O7 C33 1.423(6) . ?
O7 C30 1.451(6) . ?
O8 C44 1.432(6) . ?
O8 C41 1.436(6) . ?
C1 C6 1.412(6) . ?
C1 C2 1.442(7) . ?
C2 C3 1.371(7) . ?
C3 C4 1.368(8) . ?
C4 C5 1.368(8) . ?
C5 C6 1.428(7) . ?
C6 C7 1.448(7) . ?
C8 C9 1.510(7) . ?
C9 C10 1.520(7) . ?
C10 C11 1.485(7) . ?
C12 C17 1.418(6) . ?
C12 C13 1.442(6) . ?
C13 C14 1.375(7) . ?
C14 C15 1.374(7) . ?
C15 C16 1.375(7) . ?
C16 C17 1.400(6) . ?
C17 C18 1.484(6) . ?
C19 C20 1.504(7) . ?
C20 C21 1.513(7) . ?
C21 C22 1.506(7) . ?
C23 C28 1.407(6) . ?
C23 C24 1.425(6) . ?
C24 C25 1.364(7) . ?
C25 C26 1.390(8) . ?
C26 C27 1.348(7) . ?
C27 C28 1.418(7) . ?
C28 C29 1.466(7) . ?
C30 C31 1.504(8) . ?
C31 C32 1.505(8) . ?
C32 C33 1.499(8) . ?
C34 C39 1.399(6) . ?
C34 C35 1.406(7) . ?
C35 C36 1.382(7) . ?
C36 C37 1.393(8) . ?
C37 C38 1.369(8) . ?
C38 C39 1.412(6) . ?
C39 C40 1.483(7) . ?
C41 C42 1.457(8) . ?
C42 C43 1.474(9) . ?
C43 C44 1.491(8) . ?
