#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/15/4321504.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_4321504
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            'C52 H76 Li4 O8'
_chemical_formula_weight         856.89
_chemical_name_common            '[Li(OIP)(THF)]4'
_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                 101.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9466(18)
_cell_length_b                   15.119(2)
_cell_length_c                   27.015(4)
_cell_measurement_reflns_used    12261
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.55
_cell_volume                     5190.5(13)
_computing_cell_refinement       'SMART V5.054'
_computing_data_collection       'SMART V5.054 '
_computing_data_reduction        'SAINTPLUS V6.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS'
_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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33430
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.646
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                4996
_reflns_number_total             12261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000432a_4.cif
_cod_data_source_block           dmp004m
_cod_original_cell_volume        5190.3(12)
_cod_database_code               4321504
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 0.2012(4) 0.3465(3) 0.13203(19) 0.0456(12) Uani 1 1 d . . .
Li2 Li 0.3441(4) 0.2179(3) 0.1560(2) 0.0476(12) Uani 1 1 d . . .
Li3 Li 0.1877(4) 0.2071(3) 0.07712(19) 0.0453(12) Uani 1 1 d . . .
Li4 Li 0.1495(4) 0.1961(3) 0.1702(2) 0.0478(12) Uani 1 1 d . . .
C1 C 0.2657(2) 0.04657(19) 0.12041(12) 0.0429(7) Uani 1 1 d . . .
C2 C 0.3134(3) 0.0412(2) 0.07841(13) 0.0542(8) Uani 1 1 d . . .
H2A H 0.3265 0.0932 0.0622 0.065 Uiso 1 1 calc R . .
C3 C 0.3418(3) -0.0381(3) 0.06003(14) 0.0646(10) Uani 1 1 d . . .
H3A H 0.3736 -0.0392 0.0319 0.078 Uiso 1 1 calc R . .
C4 C 0.3232(3) -0.1156(2) 0.08337(15) 0.0669(10) Uani 1 1 d . . .
H4A H 0.3406 -0.1698 0.0709 0.080 Uiso 1 1 calc R . .
C5 C 0.2781(3) -0.1114(2) 0.12560(15) 0.0609(9) Uani 1 1 d . . .
H5A H 0.2669 -0.1640 0.1416 0.073 Uiso 1 1 calc R . .
C6 C 0.2483(2) -0.03194(19) 0.14553(12) 0.0471(8) Uani 1 1 d . . .
C7 C 0.2033(3) -0.0294(2) 0.19305(13) 0.0564(9) Uani 1 1 d . . .
H7A H 0.1486 0.0163 0.1885 0.068 Uiso 1 1 calc R . .
C8 C 0.1507(4) -0.1176(3) 0.20212(18) 0.1042(16) Uani 1 1 d . . .
H8A H 0.1226 -0.1137 0.2325 0.156 Uiso 1 1 calc R . .
H8B H 0.2018 -0.1643 0.2054 0.156 Uiso 1 1 calc R . .
H8C H 0.0947 -0.1299 0.1741 0.156 Uiso 1 1 calc R . .
C9 C 0.2801(4) -0.0059(4) 0.23645(17) 0.1089(18) Uani 1 1 d . . .
H9A H 0.3110 0.0500 0.2308 0.163 Uiso 1 1 calc R . .
H9B H 0.3339 -0.0505 0.2425 0.163 Uiso 1 1 calc R . .
H9C H 0.2470 -0.0016 0.2653 0.163 Uiso 1 1 calc R . .
C10 C 0.0990(4) 0.1475(3) 0.27052(18) 0.0942(15) Uani 1 1 d . . .
H10A H 0.1636 0.1799 0.2826 0.113 Uiso 1 1 calc R . .
H10B H 0.1134 0.0848 0.2752 0.113 Uiso 1 1 calc R . .
C11 C 0.0162(5) 0.1751(4) 0.2984(2) 0.116(2) Uani 1 1 d . . .
H11A H 0.0250 0.2363 0.3090 0.139 Uiso 1 1 calc R . .
H11B H 0.0163 0.1380 0.3277 0.139 Uiso 1 1 calc R . .
C12 C -0.0849(5) 0.1622(4) 0.2587(2) 0.119(2) Uani 1 1 d . . .
H12A H -0.1096 0.1015 0.2582 0.143 Uiso 1 1 calc R . .
H12B H -0.1404 0.2015 0.2648 0.143 Uiso 1 1 calc R . .
C13 C -0.0493(4) 0.1851(3) 0.2116(2) 0.1008(16) Uani 1 1 d . . .
H13A H -0.0873 0.1503 0.1838 0.121 Uiso 1 1 calc R . .
H13B H -0.0621 0.2472 0.2038 0.121 Uiso 1 1 calc R . .
C14 C 0.2482(3) 0.3226(2) 0.24007(11) 0.0466(7) Uani 1 1 d . . .
C15 C 0.1619(3) 0.3764(2) 0.24323(13) 0.0558(9) Uani 1 1 d . . .
H15A H 0.1124 0.3880 0.2142 0.067 Uiso 1 1 calc R . .
C16 C 0.1481(4) 0.4128(2) 0.28868(16) 0.0730(11) Uani 1 1 d . . .
H16A H 0.0900 0.4485 0.2896 0.088 Uiso 1 1 calc R . .
C17 C 0.2190(4) 0.3968(3) 0.33195(16) 0.0865(14) Uani 1 1 d . . .
H17A H 0.2097 0.4213 0.3624 0.104 Uiso 1 1 calc R . .
C18 C 0.3052(4) 0.3435(3) 0.32987(14) 0.0812(12) Uani 1 1 d . . .
H18A H 0.3535 0.3324 0.3594 0.097 Uiso 1 1 calc R . .
C19 C 0.3218(3) 0.3059(2) 0.28476(12) 0.0581(9) Uani 1 1 d . . .
C20 C 0.4171(3) 0.2482(3) 0.28301(13) 0.0638(10) Uani 1 1 d . . .
H20A H 0.3981 0.2090 0.2538 0.077 Uiso 1 1 calc R . .
C21 C 0.5092(3) 0.3062(3) 0.27338(17) 0.0888(13) Uani 1 1 d . . .
H21A H 0.4863 0.3419 0.2440 0.133 Uiso 1 1 calc R . .
H21B H 0.5663 0.2690 0.2682 0.133 Uiso 1 1 calc R . .
H21C H 0.5323 0.3438 0.3020 0.133 Uiso 1 1 calc R . .
C22 C 0.4495(4) 0.1895(3) 0.32866(16) 0.0994(15) Uani 1 1 d . . .
H22A H 0.3906 0.1541 0.3334 0.149 Uiso 1 1 calc R . .
H22B H 0.4724 0.2255 0.3580 0.149 Uiso 1 1 calc R . .
H22C H 0.5060 0.1516 0.3236 0.149 Uiso 1 1 calc R . .
C23 C -0.0165(2) 0.24653(19) 0.09438(11) 0.0436(7) Uani 1 1 d . . .
C24 C -0.0458(3) 0.1589(2) 0.08207(15) 0.0605(9) Uani 1 1 d . . .
H24A H 0.0057 0.1152 0.0867 0.073 Uiso 1 1 calc R . .
C25 C -0.1481(3) 0.1355(2) 0.06348(16) 0.0730(11) Uani 1 1 d . . .
H25A H -0.1648 0.0769 0.0551 0.088 Uiso 1 1 calc R . .
C26 C -0.2260(3) 0.1984(3) 0.05714(16) 0.0708(11) Uani 1 1 d . . .
H26A H -0.2954 0.1828 0.0443 0.085 Uiso 1 1 calc R . .
C27 C -0.1997(3) 0.2850(2) 0.07014(13) 0.0589(9) Uani 1 1 d . . .
H27A H -0.2526 0.3275 0.0662 0.071 Uiso 1 1 calc R . .
C28 C -0.0967(2) 0.31021(19) 0.08883(11) 0.0439(7) Uani 1 1 d . . .
C29 C -0.0721(3) 0.4065(2) 0.10349(13) 0.0517(8) Uani 1 1 d . . .
H29A H 0.0031 0.4108 0.1179 0.062 Uiso 1 1 calc R . .
C30 C -0.1331(4) 0.4376(3) 0.14313(17) 0.0893(14) Uani 1 1 d . . .
H30A H -0.1157 0.4981 0.1516 0.134 Uiso 1 1 calc R . .
H30B H -0.1148 0.4015 0.1728 0.134 Uiso 1 1 calc R . .
H30C H -0.2072 0.4327 0.1300 0.134 Uiso 1 1 calc R . .
C31 C -0.0952(4) 0.4672(3) 0.05784(16) 0.0829(12) Uani 1 1 d . . .
H31A H -0.0783 0.5270 0.0682 0.124 Uiso 1 1 calc R . .
H31B H -0.1685 0.4633 0.0427 0.124 Uiso 1 1 calc R . .
H31C H -0.0535 0.4496 0.0337 0.124 Uiso 1 1 calc R . .
C32 C 0.1045(3) 0.1008(2) -0.01950(15) 0.0717(11) Uani 1 1 d . . .
H32A H 0.0936 0.0528 0.0027 0.086 Uiso 1 1 calc R . .
H32B H 0.1663 0.0878 -0.0336 0.086 Uiso 1 1 calc R . .
C33 C 0.0111(4) 0.1115(3) -0.06023(18) 0.0934(14) Uani 1 1 d . . .
H33A H 0.0217 0.0819 -0.0907 0.112 Uiso 1 1 calc R . .
H33B H -0.0511 0.0872 -0.0501 0.112 Uiso 1 1 calc R . .
C34 C 0.0002(5) 0.2054(3) -0.0682(2) 0.131(2) Uani 1 1 d . . .
H34A H -0.0736 0.2215 -0.0766 0.157 Uiso 1 1 calc R . .
H34B H 0.0338 0.2233 -0.0958 0.157 Uiso 1 1 calc R . .
C35 C 0.0510(3) 0.2492(2) -0.02125(14) 0.0672(10) Uani 1 1 d . . .
H35A H 0.0924 0.2993 -0.0286 0.081 Uiso 1 1 calc R . .
H35B H -0.0015 0.2701 -0.0028 0.081 Uiso 1 1 calc R . .
C36 C 0.2032(3) 0.5097(2) 0.07323(15) 0.0735(11) Uani 1 1 d . . .
H36A H 0.1316 0.5176 0.0551 0.088 Uiso 1 1 calc R . .
H36B H 0.2402 0.4711 0.0539 0.088 Uiso 1 1 calc R . .
C37 C 0.2590(5) 0.5981(3) 0.0831(2) 0.1151(18) Uani 1 1 d . . .
H37A H 0.3333 0.5921 0.0824 0.138 Uiso 1 1 calc R . .
H37B H 0.2284 0.6414 0.0580 0.138 Uiso 1 1 calc R . .
C38 C 0.2434(4) 0.6244(3) 0.1337(2) 0.0906(14) Uani 1 1 d . . .
H38A H 0.1761 0.6535 0.1321 0.109 Uiso 1 1 calc R . .
H38B H 0.2991 0.6635 0.1500 0.109 Uiso 1 1 calc R . .
C39 C 0.2470(3) 0.5392(2) 0.16004(16) 0.0743(11) Uani 1 1 d . . .
H39A H 0.3189 0.5244 0.1754 0.089 Uiso 1 1 calc R . .
H39B H 0.2055 0.5419 0.1863 0.089 Uiso 1 1 calc R . .
C40 C 0.3818(2) 0.33693(19) 0.08454(12) 0.0427(7) Uani 1 1 d . . .
C41 C 0.4145(2) 0.3322(2) 0.03766(13) 0.0501(8) Uani 1 1 d . . .
C42 C 0.3598(3) 0.2720(2) -0.00395(13) 0.0571(9) Uani 1 1 d . . .
H42A H 0.3015 0.2432 0.0081 0.069 Uiso 1 1 calc R . .
C43 C 0.4324(3) 0.1991(3) -0.01683(16) 0.0787(12) Uani 1 1 d . . .
H43A H 0.4606 0.1662 0.0131 0.118 Uiso 1 1 calc R . .
H43B H 0.4890 0.2253 -0.0301 0.118 Uiso 1 1 calc R . .
H43C H 0.3932 0.1602 -0.0415 0.118 Uiso 1 1 calc R . .
C44 C 0.3128(3) 0.3243(3) -0.05155(15) 0.0798(12) Uani 1 1 d . . .
H44A H 0.2664 0.3691 -0.0433 0.120 Uiso 1 1 calc R . .
H44B H 0.2743 0.2849 -0.0762 0.120 Uiso 1 1 calc R . .
H44C H 0.3685 0.3517 -0.0650 0.120 Uiso 1 1 calc R . .
C45 C 0.5000(3) 0.3844(3) 0.03099(16) 0.0671(10) Uani 1 1 d . . .
H45A H 0.5215 0.3826 0.0001 0.080 Uiso 1 1 calc R . .
C46 C 0.5534(3) 0.4381(2) 0.06806(19) 0.0721(11) Uani 1 1 d . . .
H46A H 0.6097 0.4720 0.0620 0.086 Uiso 1 1 calc R . .
C47 C 0.5236(3) 0.4417(2) 0.11450(17) 0.0642(10) Uani 1 1 d . . .
H47A H 0.5598 0.4771 0.1402 0.077 Uiso 1 1 calc R . .
C48 C 0.4378(2) 0.3909(2) 0.12185(14) 0.0528(8) Uani 1 1 d . . .
H48A H 0.4173 0.3933 0.1530 0.063 Uiso 1 1 calc R . .
C49 C 0.5710(3) 0.1890(3) 0.1437(2) 0.0985(16) Uani 1 1 d . . .
H49A H 0.5489 0.1831 0.1075 0.118 Uiso 1 1 calc R . .
H49B H 0.5942 0.2494 0.1512 0.118 Uiso 1 1 calc R . .
C50 C 0.6535(6) 0.1295(7) 0.1615(4) 0.286(8) Uani 1 1 d . . .
H50A H 0.7190 0.1616 0.1721 0.343 Uiso 1 1 calc R . .
H50B H 0.6623 0.0885 0.1351 0.343 Uiso 1 1 calc R . .
C51 C 0.6259(4) 0.0809(5) 0.2048(3) 0.159(3) Uani 1 1 d . . .
H51A H 0.6478 0.0195 0.2049 0.191 Uiso 1 1 calc R . .
H51B H 0.6578 0.1081 0.2366 0.191 Uiso 1 1 calc R . .
C52 C 0.5152(3) 0.0883(3) 0.19597(18) 0.0796(12) Uani 1 1 d . . .
H52A H 0.4832 0.0378 0.1768 0.096 Uiso 1 1 calc R . .
H52B H 0.4908 0.0901 0.2277 0.096 Uiso 1 1 calc R . .
O1 O 0.25793(15) 0.28676(13) 0.19614(7) 0.0453(5) Uani 1 1 d . . .
O2 O 0.29990(15) 0.28950(12) 0.09422(7) 0.0431(5) Uani 1 1 d . . .
O3 O 0.23716(15) 0.12571(12) 0.13622(8) 0.0464(5) Uani 1 1 d . . .
O4 O 0.08499(15) 0.26720(12) 0.11138(8) 0.0454(5) Uani 1 1 d . . .
O5 O 0.11805(17) 0.18353(14) 0.00791(8) 0.0544(6) Uani 1 1 d . . .
O6 O 0.20464(17) 0.47419(13) 0.12302(8) 0.0539(6) Uani 1 1 d . . .
O7 O 0.48647(17) 0.16830(15) 0.16826(9) 0.0608(6) Uani 1 1 d . . .
O8 O 0.0604(2) 0.16654(16) 0.21875(10) 0.0695(7) 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'
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 O6 128.2(3) . . ?
O4 Li1 O1 96.2(2) . . ?
O6 Li1 O1 123.5(3) . . ?
O4 Li1 O2 97.2(2) . . ?
O6 Li1 O2 109.6(2) . . ?
O1 Li1 O2 94.9(2) . . ?
O4 Li1 Li3 49.91(17) . . ?
O6 Li1 Li3 138.0(3) . . ?
O1 Li1 Li3 96.0(2) . . ?
O2 Li1 Li3 47.36(16) . . ?
O4 Li1 Li4 48.08(17) . . ?
O6 Li1 Li4 156.6(3) . . ?
O1 Li1 Li4 48.62(17) . . ?
O2 Li1 Li4 93.6(2) . . ?
Li3 Li1 Li4 61.5(2) . . ?
O4 Li1 Li2 94.8(2) . . ?
O6 Li1 Li2 136.0(3) . . ?
O1 Li1 Li2 47.83(16) . . ?
O2 Li1 Li2 47.47(16) . . ?
Li3 Li1 Li2 60.67(19) . . ?
Li4 Li1 Li2 59.60(18) . . ?
O7 Li2 O3 111.4(3) . . ?
O7 Li2 O2 117.6(3) . . ?
O3 Li2 O2 94.8(2) . . ?
O7 Li2 O1 135.7(3) . . ?
O3 Li2 O1 94.6(2) . . ?
O2 Li2 O1 94.1(2) . . ?
O7 Li2 Li4 145.2(3) . . ?
O3 Li2 Li4 46.29(16) . . ?
O2 Li2 Li4 93.5(2) . . ?
O1 Li2 Li4 48.46(16) . . ?
O7 Li2 Li3 131.5(3) . . ?
O3 Li2 Li3 49.24(17) . . ?
O2 Li2 Li3 45.75(17) . . ?
O1 Li2 Li3 92.8(2) . . ?
Li4 Li2 Li3 60.39(19) . . ?
O7 Li2 Li1 154.6(3) . . ?
O3 Li2 Li1 91.8(2) . . ?
O2 Li2 Li1 47.46(16) . . ?
O1 Li2 Li1 47.07(16) . . ?
Li4 Li2 Li1 59.45(18) . . ?
Li3 Li2 Li1 57.56(18) . . ?
O7 Li2 C40 94.7(2) . . ?
O3 Li2 C40 118.9(2) . . ?
O2 Li2 C40 27.36(11) . . ?
O1 Li2 C40 103.5(2) . . ?
Li4 Li2 C40 119.1(2) . . ?
Li3 Li2 C40 71.72(18) . . ?
Li1 Li2 C40 64.01(17) . . ?
O2 Li3 O5 123.0(3) . . ?
O2 Li3 O4 97.8(2) . . ?
O5 Li3 O4 107.6(2) . . ?
O2 Li3 O3 95.5(2) . . ?
O5 Li3 O3 131.8(3) . . ?
O4 Li3 O3 92.9(2) . . ?
O2 Li3 Li1 49.96(17) . . ?
O5 Li3 Li1 132.3(3) . . ?
O4 Li3 Li1 47.93(16) . . ?
O3 Li3 Li1 93.9(2) . . ?
O2 Li3 Li2 48.22(17) . . ?
O5 Li3 Li2 157.9(3) . . ?
O4 Li3 Li2 94.2(2) . . ?
O3 Li3 Li2 47.46(16) . . ?
Li1 Li3 Li2 61.77(19) . . ?
O2 Li3 Li4 94.8(2) . . ?
O5 Li3 Li4 139.5(3) . . ?
O4 Li3 Li4 47.46(17) . . ?
O3 Li3 Li4 45.79(16) . . ?
Li1 Li3 Li4 60.59(19) . . ?
Li2 Li3 Li4 59.66(19) . . ?
O3 Li4 O4 96.6(2) . . ?
O3 Li4 O8 132.4(3) . . ?
O4 Li4 O8 116.9(3) . . ?
O3 Li4 O1 96.2(2) . . ?
O4 Li4 O1 94.0(2) . . ?
O8 Li4 O1 112.8(3) . . ?
O3 Li4 Li1 94.2(2) . . ?
O4 Li4 Li1 46.58(16) . . ?
O8 Li4 Li1 133.3(3) . . ?
O1 Li4 Li1 47.85(16) . . ?
O3 Li4 Li2 47.91(17) . . ?
O4 Li4 Li2 94.8(2) . . ?
O8 Li4 Li2 145.8(3) . . ?
O1 Li4 Li2 48.46(16) . . ?
Li1 Li4 Li2 60.96(19) . . ?
O3 Li4 Li3 49.16(17) . . ?
O4 Li4 Li3 47.84(16) . . ?
O8 Li4 Li3 152.6(3) . . ?
O1 Li4 Li3 92.5(2) . . ?
Li1 Li4 Li3 57.91(18) . . ?
Li2 Li4 Li3 59.96(18) . . ?
O3 Li4 C23 104.1(2) . . ?
O4 Li4 C23 26.50(11) . . ?
O8 Li4 C23 94.9(2) . . ?
O1 Li4 C23 117.7(2) . . ?
Li1 Li4 C23 72.10(18) . . ?
Li2 Li4 C23 118.9(2) . . ?
Li3 Li4 C23 62.78(16) . . ?
O3 C1 C2 120.1(3) . . ?
O3 C1 C6 121.2(3) . . ?
C2 C1 C6 118.7(3) . . ?
C1 C2 C3 122.4(3) . . ?
C4 C3 C2 119.7(3) . . ?
C5 C4 C3 118.7(3) . . ?
C4 C5 C6 123.2(3) . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C7 121.9(3) . . ?
C1 C6 C7 120.9(3) . . ?
C9 C7 C6 112.5(3) . . ?
C9 C7 C8 110.2(4) . . ?
C6 C7 C8 111.6(3) . . ?
O8 C10 C11 106.8(4) . . ?
C10 C11 C12 102.3(4) . . ?
C13 C12 C11 101.9(4) . . ?
O8 C13 C12 107.7(4) . . ?
O1 C14 C19 121.7(3) . . ?
O1 C14 C15 120.3(3) . . ?
C19 C14 C15 118.0(3) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 120.6(4) . . ?
C16 C17 C18 118.9(4) . . ?
C17 C18 C19 122.1(4) . . ?
C14 C19 C18 118.8(3) . . ?
C14 C19 C20 119.8(3) . . ?
C18 C19 C20 121.5(3) . . ?
C19 C20 C22 114.3(3) . . ?
C19 C20 C21 109.7(3) . . ?
C22 C20 C21 111.6(3) . . ?
O4 C23 C28 122.2(3) . . ?
O4 C23 C24 120.3(3) . . ?
C28 C23 C24 117.5(3) . . ?
O4 C23 Li4 40.84(16) . . ?
C28 C23 Li4 136.0(2) . . ?
C24 C23 Li4 93.0(2) . . ?
C25 C24 C23 122.0(3) . . ?
C24 C25 C26 120.2(3) . . ?
C27 C26 C25 119.0(3) . . ?
C26 C27 C28 121.7(3) . . ?
C23 C28 C27 119.4(3) . . ?
C23 C28 C29 120.9(3) . . ?
C27 C28 C29 119.7(3) . . ?
C31 C29 C30 109.6(3) . . ?
C31 C29 C28 111.5(3) . . ?
C30 C29 C28 111.5(3) . . ?
O5 C32 C33 106.8(3) . . ?
C34 C33 C32 105.2(4) . . ?
C33 C34 C35 107.4(4) . . ?
O5 C35 C34 106.5(3) . . ?
O6 C36 C37 104.1(4) . . ?
C38 C37 C36 104.8(4) . . ?
C37 C38 C39 102.5(4) . . ?
O6 C39 C38 106.9(3) . . ?
O2 C40 C48 119.6(3) . . ?
O2 C40 C41 122.0(3) . . ?
C48 C40 C41 118.4(3) . . ?
O2 C40 Li2 42.55(16) . . ?
C48 C40 Li2 90.7(2) . . ?
C41 C40 Li2 136.1(2) . . ?
C45 C41 C40 117.9(3) . . ?
C45 C41 C42 120.9(3) . . ?
C40 C41 C42 121.2(3) . . ?
C41 C42 C43 112.4(3) . . ?
C41 C42 C44 111.6(3) . . ?
C43 C42 C44 110.0(3) . . ?
C46 C45 C41 122.8(4) . . ?
C45 C46 C47 119.8(3) . . ?
C48 C47 C46 118.4(4) . . ?
C40 C48 C47 122.6(3) . . ?
C50 C49 O7 107.6(4) . . ?
C49 C50 C51 107.7(5) . . ?
C52 C51 C50 102.5(5) . . ?
O7 C52 C51 108.0(4) . . ?
C14 O1 Li1 120.9(2) . . ?
C14 O1 Li2 148.9(2) . . ?
Li1 O1 Li2 85.1(2) . . ?
C14 O1 Li4 114.4(2) . . ?
Li1 O1 Li4 83.5(2) . . ?
Li2 O1 Li4 83.1(2) . . ?
C40 O2 Li3 153.5(2) . . ?
C40 O2 Li2 110.1(2) . . ?
Li3 O2 Li2 86.0(2) . . ?
C40 O2 Li1 118.6(2) . . ?
Li3 O2 Li1 82.7(2) . . ?
Li2 O2 Li1 85.1(2) . . ?
C1 O3 Li4 150.5(2) . . ?
C1 O3 Li2 119.7(2) . . ?
Li4 O3 Li2 85.8(2) . . ?
C1 O3 Li3 110.8(2) . . ?
Li4 O3 Li3 85.0(2) . . ?
Li2 O3 Li3 83.3(2) . . ?
C23 O4 Li1 154.8(2) . . ?
C23 O4 Li4 112.7(2) . . ?
Li1 O4 Li4 85.3(2) . . ?
C23 O4 Li3 115.7(2) . . ?
Li1 O4 Li3 82.2(2) . . ?
Li4 O4 Li3 84.7(2) . . ?
C32 O5 C35 108.2(2) . . ?
C32 O5 Li3 129.7(2) . . ?
C35 O5 Li3 121.1(2) . . ?
C39 O6 C36 109.2(3) . . ?
C39 O6 Li1 127.4(3) . . ?
C36 O6 Li1 119.2(3) . . ?
C49 O7 C52 106.5(3) . . ?
C49 O7 Li2 128.5(3) . . ?
C52 O7 Li2 123.6(3) . . ?
C10 O8 C13 109.2(3) . . ?
C10 O8 Li4 124.3(3) . . ?
C13 O8 Li4 124.3(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 O4 1.922(5) . ?
Li1 O6 1.947(5) . ?
Li1 O1 1.967(6) . ?
Li1 O2 1.980(5) . ?
Li1 Li3 2.564(7) . ?
Li1 Li4 2.637(7) . ?
Li1 Li2 2.677(7) . ?
Li2 O7 1.959(5) . ?
Li2 O3 1.965(5) . ?
Li2 O2 1.980(6) . ?
Li2 O1 1.991(5) . ?
Li2 Li4 2.641(7) . ?
Li2 Li3 2.649(7) . ?
Li2 C40 2.750(6) . ?
Li3 O2 1.902(5) . ?
Li3 O5 1.947(6) . ?
Li3 O4 1.980(5) . ?
Li3 O3 2.020(6) . ?
Li3 Li4 2.660(7) . ?
Li4 O3 1.914(5) . ?
Li4 O4 1.969(6) . ?
Li4 O8 1.956(5) . ?
Li4 O1 1.991(5) . ?
Li4 C23 2.778(6) . ?
C1 O3 1.345(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.401(5) . ?
C6 C7 1.508(4) . ?
C7 C9 1.430(6) . ?
C7 C8 1.538(5) . ?
C10 O8 1.422(5) . ?
C10 C11 1.482(6) . ?
C11 C12 1.537(8) . ?
C12 C13 1.477(6) . ?
C13 O8 1.424(5) . ?
C14 O1 1.332(3) . ?
C14 C19 1.411(5) . ?
C14 C15 1.398(4) . ?
C15 C16 1.388(5) . ?
C16 C17 1.363(6) . ?
C17 C18 1.386(6) . ?
C18 C19 1.398(5) . ?
C19 C20 1.519(5) . ?
C20 C22 1.512(5) . ?
C20 C21 1.542(6) . ?
C23 O4 1.343(3) . ?
C23 C28 1.403(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.369(5) . ?
C25 C26 1.372(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.387(4) . ?
C28 C29 1.526(4) . ?
C29 C31 1.521(5) . ?
C29 C30 1.521(5) . ?
C32 O5 1.447(4) . ?
C32 C33 1.480(5) . ?
C33 C34 1.439(6) . ?
C34 C35 1.471(6) . ?
C35 O5 1.448(4) . ?
C36 O6 1.445(4) . ?
C36 C37 1.518(6) . ?
C37 C38 1.474(7) . ?
C38 C39 1.468(5) . ?
C39 O6 1.435(4) . ?
C40 O2 1.346(3) . ?
C40 C48 1.388(4) . ?
C40 C41 1.412(4) . ?
C41 C45 1.398(5) . ?
C41 C42 1.513(5) . ?
C42 C43 1.531(5) . ?
C42 C44 1.533(5) . ?
C45 C46 1.369(6) . ?
C46 C47 1.383(6) . ?
C47 C48 1.396(5) . ?
C49 C50 1.408(7) . ?
C49 O7 1.419(4) . ?
C50 C51 1.482(8) . ?
C51 C52 1.413(6) . ?
C52 O7 1.433(4) . ?
