#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019146.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_7019146
loop_
_publ_author_name
'Nakajima, Hideto'
'Yasuda, Makoto'
'Baba, Akio'
_publ_section_title
;
 Lithium phenolates with a hexagonal-prismatic Li(6)O(6) core isolated via
 a cage-shaped tripodal ligands system: crystal structures and their
 behavior in solution.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6602
_journal_page_last               6606
_journal_paper_doi               10.1039/c2dt30266g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C171 H195 F12 Li12 O24 '
_chemical_formula_sum            'C171 H195 F12 Li12 O24'
_chemical_formula_weight         2945.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.5198(6)
_cell_length_b                   16.6893(3)
_cell_length_c                   31.2344(6)
_cell_measurement_reflns_used    69063
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     16430.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            122224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         14454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1618P)²+9.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                10544
_reflns_number_total             14454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30266g.txt
_cod_data_source_block           (1dLi3)2(THF)6
_cod_original_formula_sum        'C171 H195 F12 Li12 O24 '
_cod_database_code               7019146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z+1/2'
'x, -y, z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'x-1/2, -y, -z-1/2'
'-x, y, -z-1/2'
'x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.12357(8) 0.49357(16) 0.41812(7) 0.0897(8) Uani 1 1 d .
F2 F 0.13077(7) 0.51732(13) 0.04905(6) 0.0731(6) Uani 1 1 d .
F3 F 0.34255(7) 0.12273(12) 0.23967(7) 0.0714(6) Uani 1 1 d .
F4 F 0.00324(7) 0.37629(12) 0.09502(7) 0.0731(6) Uani 1 1 d .
F5 F 0.16984(7) -0.00378(15) -0.14164(8) 0.0857(7) Uani 1 1 d .
F6 F 0.19315(6) 0.01248(15) 0.10617(8) 0.0817(7) Uani 1 1 d .
O1 O 0.20376(6) 0.48947(11) 0.29007(6) 0.0430(5) Uani 1 1 d .
O2 O 0.20475(6) 0.49670(11) 0.18072(6) 0.0401(4) Uani 1 1 d .
O3 O 0.27241(6) 0.37323(11) 0.23726(6) 0.0427(5) Uani 1 1 d .
O4 O 0.12435(6) 0.57123(15) 0.23612(7) 0.0581(6) Uani 1 1 d .
O5 O 0.24576(7) 0.65900(13) 0.13373(7) 0.0539(5) Uani 1 1 d .
O6 O 0.26263(7) 0.34735(14) 0.34102(8) 0.0630(6) Uani 1 1 d .
O7 O 0.00349(6) 0.12745(11) 0.02265(6) 0.0435(5) Uani 1 1 d .
O8 O 0.04845(6) 0.00487(11) -0.05287(6) 0.0414(4) Uani 1 1 d .
O9 O 0.05928(6) -0.00682(11) 0.03841(6) 0.0413(4) Uani 1 1 d .
O10 O 0.10277(8) 0.15666(14) -0.00579(8) 0.0626(6) Uani 1 1 d .
O11 O 0.01257(7) 0.07073(14) 0.12609(6) 0.0558(6) Uani 1 1 d .
O12 O 0.10094(7) -0.15829(14) -0.01998(8) 0.0619(6) Uani 1 1 d .
C1 C 0.17192(8) 0.46222(17) 0.31425(9) 0.0416(6) Uani 1 1 d .
C2 C 0.14444(9) 0.40252(18) 0.29873(10) 0.0468(7) Uani 1 1 d .
C3 C 0.11082(10) 0.3738(2) 0.32292(10) 0.0528(7) Uani 1 1 d .
C4 C 0.10361(11) 0.4047(2) 0.36354(11) 0.0599(8) Uani 1 1 d .
C5 C 0.13054(12) 0.4630(2) 0.37823(10) 0.0603(8) Uani 1 1 d .
C6 C 0.16492(10) 0.4919(2) 0.35554(10) 0.0524(7) Uani 1 1 d .
C7 C 0.17546(8) 0.47118(16) 0.15309(9) 0.0377(6) Uani 1 1 d .
C8 C 0.15138(9) 0.40289(17) 0.16252(9) 0.0432(6) Uani 1 1 d .
C9 C 0.12049(9) 0.37410(18) 0.13446(10) 0.0485(7) Uani 1 1 d .
C10 C 0.11332(10) 0.4131(2) 0.09610(11) 0.0529(8) Uani 1 1 d .
C11 C 0.13733(10) 0.4794(2) 0.08721(10) 0.0517(7) Uani 1 1 d .
C12 C 0.16809(9) 0.51013(19) 0.11425(10) 0.0460(7) Uani 1 1 d .
C13 C 0.27149(9) 0.29337(16) 0.23834(9) 0.0413(6) Uani 1 1 d .
C14 C 0.23267(10) 0.25239(18) 0.23845(11) 0.0505(7) Uani 1 1 d .
C15 C 0.23048(11) 0.16927(19) 0.23811(12) 0.0583(8) Uani 1 1 d .
C16 C 0.26804(12) 0.1245(2) 0.23873(13) 0.0624(9) Uani 1 1 d .
C17 C 0.30573(10) 0.16610(19) 0.23916(10) 0.0532(8) Uani 1 1 d .
C18 C 0.30908(10) 0.24801(18) 0.23883(10) 0.0478(7) Uani 1 1 d .
C19 C 0.09819(11) 0.2677(2) 0.26609(11) 0.0574(8) Uani 1 1 d .
C20 C 0.08624(9) 0.29563(19) 0.22576(11) 0.0526(8) Uani 1 1 d .
C21 C 0.10561(10) 0.26500(18) 0.18909(11) 0.0525(8) Uani 1 1 d .
C22 C 0.13842(10) 0.20825(19) 0.19264(12) 0.0571(8) Uani 1 1 d .
C23 C 0.14981(11) 0.17976(19) 0.23313(13) 0.0616(9) Uani 1 1 d .
C24 C 0.12940(11) 0.2084(2) 0.26966(12) 0.0625(9) Uani 1 1 d .
C25 C 0.08120(12) 0.3084(2) 0.30593(12) 0.0700(10) Uani 1 1 d .
H10 H 0.0770 0.2684 0.3281 0.084 Uiso 1 1 calc R
H11 H 0.0538 0.3320 0.2995 0.084 Uiso 1 1 calc R
C26 C 0.05477(12) 0.3636(2) 0.22151(15) 0.0752(11) Uani 1 1 d .
H12 H 0.0342 0.3602 0.2441 0.090 Uiso 1 1 calc R
H13 H 0.0406 0.3598 0.1944 0.090 Uiso 1 1 calc R
H14 H 0.0695 0.4138 0.2233 0.090 Uiso 1 1 calc R
C27 C 0.09494(11) 0.2995(2) 0.14571(11) 0.0628(9) Uani 1 1 d .
H15 H 0.0650 0.3127 0.1450 0.075 Uiso 1 1 calc R
H16 H 0.1000 0.2589 0.1241 0.075 Uiso 1 1 calc R
C28 C 0.16270(13) 0.1830(3) 0.15359(15) 0.0807(12) Uani 1 1 d .
H17 H 0.1855 0.2200 0.1486 0.097 Uiso 1 1 calc R
H18 H 0.1441 0.1827 0.1293 0.097 Uiso 1 1 calc R
H19 H 0.1741 0.1303 0.1579 0.097 Uiso 1 1 calc R
C29 C 0.18786(12) 0.1245(2) 0.23718(17) 0.0797(13) Uani 1 1 d .
H20 H 0.1879 0.0875 0.2133 0.096 Uiso 1 1 calc R
H21 H 0.1851 0.0934 0.2632 0.096 Uiso 1 1 calc R
C30 C 0.14200(17) 0.1792(3) 0.31375(16) 0.0998(16) Uani 1 1 d .
H22 H 0.1716 0.1658 0.3139 0.120 Uiso 1 1 calc R
H23 H 0.1256 0.1327 0.3210 0.120 Uiso 1 1 calc R
H24 H 0.1368 0.2207 0.3344 0.120 Uiso 1 1 calc R
C31 C 0.09786(11) 0.5826(3) 0.19926(12) 0.0673(10) Uani 1 1 d .
H25 H 0.0983 0.5351 0.1813 0.081 Uiso 1 1 calc R
H26 H 0.1078 0.6278 0.1825 0.081 Uiso 1 1 calc R
C32 C 0.05362(11) 0.5981(3) 0.21544(13) 0.0736(11) Uani 1 1 d .
H27 H 0.0390 0.6373 0.1979 0.088 Uiso 1 1 calc R
H28 H 0.0370 0.5492 0.2164 0.088 Uiso 1 1 calc R
C33 C 0.06158(15) 0.6284(5) 0.2575(2) 0.147(3) Uani 1 1 d .
H29 H 0.0390 0.6119 0.2767 0.176 Uiso 1 1 calc R
H30 H 0.0623 0.6865 0.2569 0.176 Uiso 1 1 calc R
C34 C 0.10185(11) 0.5979(3) 0.27304(12) 0.0712(10) Uani 1 1 d .
H31 H 0.1176 0.6398 0.2876 0.085 Uiso 1 1 calc R
H32 H 0.0974 0.5539 0.2928 0.085 Uiso 1 1 calc R
C35 C 0.26450(12) 0.6489(2) 0.09205(11) 0.0668(10) Uani 1 1 d .
H33 H 0.2595 0.5951 0.0814 0.080 Uiso 1 1 calc R
H34 H 0.2948 0.6583 0.0932 0.080 Uiso 1 1 calc R
C36 C 0.2434(2) 0.7090(4) 0.06430(16) 0.140(3) Uani 1 1 d .
H35 H 0.2647 0.7409 0.0497 0.168 Uiso 1 1 calc R
H36 H 0.2264 0.6820 0.0428 0.168 Uiso 1 1 calc R
C37 C 0.2193(3) 0.7556(5) 0.08756(17) 0.186(4) Uani 1 1 d .
H37 H 0.1907 0.7555 0.0761 0.223 Uiso 1 1 calc R
H38 H 0.2300 0.8101 0.0865 0.223 Uiso 1 1 calc R
C38 C 0.21857(14) 0.7274(3) 0.13275(13) 0.0806(12) Uani 1 1 d .
H39 H 0.2290 0.7688 0.1519 0.097 Uiso 1 1 calc R
H40 H 0.1900 0.7129 0.1413 0.097 Uiso 1 1 calc R
C39 C 0.30010(12) 0.3016(3) 0.34897(14) 0.0754(11) Uani 1 1 d .
H41 H 0.3163 0.3252 0.3722 0.090 Uiso 1 1 calc R
H42 H 0.3178 0.2999 0.3236 0.090 Uiso 1 1 calc R
C40 C 0.28604(17) 0.2213(3) 0.36048(18) 0.0996(15) Uani 1 1 d .
H43 H 0.3060 0.1961 0.3799 0.120 Uiso 1 1 calc R
H44 H 0.2829 0.1880 0.3352 0.120 Uiso 1 1 calc R
C41 C 0.24510(17) 0.2341(3) 0.3813(2) 0.119(2) Uani 1 1 d .
H45 H 0.2485 0.2385 0.4121 0.143 Uiso 1 1 calc R
H46 H 0.2258 0.1902 0.3752 0.143 Uiso 1 1 calc R
C42 C 0.22891(14) 0.3102(3) 0.36308(19) 0.1034(18) Uani 1 1 d .
H47 H 0.2056 0.2995 0.3436 0.124 Uiso 1 1 calc R
H48 H 0.2187 0.3449 0.3858 0.124 Uiso 1 1 calc R
C43 C 0.00296(9) 0.20735(17) 0.02229(9) 0.0442(6) Uani 1 1 d .
C44 C 0.00027(12) 0.24950(19) -0.01638(11) 0.0551(8) Uani 1 1 d .
C45 C -0.00124(13) 0.3320(2) -0.01831(11) 0.0644(9) Uani 1 1 d .
C46 C 0.00002(13) 0.3756(2) 0.01998(13) 0.0664(10) Uani 1 1 d .
C47 C 0.00259(11) 0.3340(2) 0.05732(11) 0.0566(8) Uani 1 1 d .
C48 C 0.00454(10) 0.25199(19) 0.06016(10) 0.0489(7) Uani 1 1 d .
C49 C 0.07089(9) 0.03172(17) -0.08601(8) 0.0410(6) Uani 1 1 d .
C50 C 0.05579(10) 0.09561(19) -0.11056(10) 0.0483(7) Uani 1 1 d .
C51 C 0.07805(11) 0.1259(2) -0.14528(10) 0.0565(8) Uani 1 1 d .
C52 C 0.11692(12) 0.0916(2) -0.15628(11) 0.0623(9) Uani 1 1 d .
C53 C 0.13138(10) 0.0293(2) -0.13176(11) 0.0586(8) Uani 1 1 d .
C54 C 0.10982(10) -0.0019(2) -0.09700(10) 0.0515(7) Uani 1 1 d .
C55 C 0.08760(9) -0.03229(17) 0.06691(8) 0.0396(6) Uani 1 1 d .
C56 C 0.07894(10) -0.09818(18) 0.09268(9) 0.0452(7) Uani 1 1 d .
C57 C 0.10719(10) -0.12660(19) 0.12323(10) 0.0533(8) Uani 1 1 d .
C58 C 0.14611(11) -0.0881(2) 0.12819(11) 0.0585(9) Uani 1 1 d .
C59 C 0.15449(10) -0.0246(2) 0.10214(11) 0.0558(8) Uani 1 1 d .
C60 C 0.12711(10) 0.0049(2) 0.07187(11) 0.0503(7) Uani 1 1 d .
C61 C -0.00929(15) 0.3217(2) -0.09912(12) 0.0710(11) Uani 1 1 d .
C62 C 0.02680(14) 0.2933(2) -0.12074(12) 0.0697(10) Uani 1 1 d .
C63 C 0.02225(12) 0.2352(2) -0.15249(11) 0.0635(9) Uani 1 1 d .
C64 C -0.01793(12) 0.2056(2) -0.16255(10) 0.0599(9) Uani 1 1 d .
C65 C -0.05402(12) 0.2353(2) -0.14159(11) 0.0607(9) Uani 1 1 d .
C66 C -0.04961(13) 0.2922(2) -0.10919(11) 0.0664(10) Uani 1 1 d .
C67 C -0.00414(18) 0.3770(2) -0.06066(13) 0.0866(14) Uani 1 1 d .
H58 H -0.0281 0.4134 -0.0596 0.104 Uiso 1 1 calc R
H59 H 0.0213 0.4088 -0.0644 0.104 Uiso 1 1 calc R
C68 C 0.07045(17) 0.3220(3) -0.10732(18) 0.1092(17) Uani 1 1 d .
H60 H 0.0702 0.3349 -0.0774 0.131 Uiso 1 1 calc R
H61 H 0.0779 0.3687 -0.1236 0.131 Uiso 1 1 calc R
H62 H 0.0909 0.2804 -0.1125 0.131 Uiso 1 1 calc R
C69 C 0.06098(14) 0.1963(3) -0.17163(13) 0.0789(12) Uani 1 1 d .
H63 H 0.0831 0.2362 -0.1744 0.095 Uiso 1 1 calc R
H64 H 0.0541 0.1773 -0.2002 0.095 Uiso 1 1 calc R
C70 C -0.02278(15) 0.1368(3) -0.19400(12) 0.0798(11) Uani 1 1 d .
H65 H 0.0018 0.1029 -0.1925 0.096 Uiso 1 1 calc R
H66 H -0.0256 0.1577 -0.2225 0.096 Uiso 1 1 calc R
H67 H -0.0476 0.1063 -0.1869 0.096 Uiso 1 1 calc R
C71 C -0.09698(13) 0.1992(3) -0.15079(14) 0.0696(10) Uani 1 1 d .
C72 C -0.08777(16) 0.3175(3) -0.08398(15) 0.0979(15) Uani 1 1 d .
H70 H -0.1124 0.3165 -0.1021 0.118 Uiso 1 1 calc R
H71 H -0.0836 0.3709 -0.0733 0.118 Uiso 1 1 calc R
H72 H -0.0918 0.2814 -0.0604 0.118 Uiso 1 1 calc R
C73 C 0.13649(14) 0.1622(3) -0.03518(14) 0.0890(14) Uani 1 1 d .
H73 H 0.1257 0.1692 -0.0640 0.107 Uiso 1 1 calc R
H74 H 0.1537 0.1141 -0.0343 0.107 Uiso 1 1 calc R
C74 C 0.1622(2) 0.2340(4) -0.0218(2) 0.142(3) Uani 1 1 d .
H75 H 0.1923 0.2221 -0.0224 0.170 Uiso 1 1 calc R
H76 H 0.1566 0.2794 -0.0403 0.170 Uiso 1 1 calc R
C75 C 0.1481(3) 0.2499(6) 0.0213(3) 0.233(6) Uani 1 1 d .
H77 H 0.1678 0.2267 0.0417 0.279 Uiso 1 1 calc R
H78 H 0.1468 0.3072 0.0263 0.279 Uiso 1 1 calc R
C76 C 0.10829(16) 0.2163(3) 0.02648(16) 0.0998(17) Uani 1 1 d .
H79 H 0.0866 0.2573 0.0237 0.120 Uiso 1 1 calc R
H80 H 0.1059 0.1923 0.0547 0.120 Uiso 1 1 calc R
C77 C 0.05037(10) 0.0782(2) 0.15176(10) 0.0561(8) Uani 1 1 d .
H81 H 0.0682 0.1210 0.1410 0.067 Uiso 1 1 calc R
H82 H 0.0664 0.0287 0.1514 0.067 Uiso 1 1 calc R
C78 C 0.03557(11) 0.0969(2) 0.19641(10) 0.0569(8) Uani 1 1 d .
H83 H 0.0299 0.0484 0.2125 0.068 Uiso 1 1 calc R
H84 H 0.0561 0.1292 0.2118 0.068 Uiso 1 1 calc R
C79 C -0.00440(13) 0.1428(3) 0.18757(12) 0.0726(10) Uani 1 1 d .
H85 H -0.0234 0.1411 0.2120 0.087 Uiso 1 1 calc R
H86 H 0.0018 0.1982 0.1806 0.087 Uiso 1 1 calc R
C80 C -0.02295(11) 0.1003(2) 0.15026(11) 0.0632(9) Uani 1 1 d .
H87 H -0.0408 0.0564 0.1597 0.076 Uiso 1 1 calc R
H88 H -0.0399 0.1367 0.1331 0.076 Uiso 1 1 calc R
C81 C 0.14097(13) -0.1546(3) -0.00059(15) 0.0914(15) Uani 1 1 d .
H89 H 0.1386 -0.1610 0.0302 0.110 Uiso 1 1 calc R
H90 H 0.1547 -0.1038 -0.0067 0.110 Uiso 1 1 calc R
C82 C 0.1655(2) -0.2230(5) -0.0200(2) 0.175(4) Uani 1 1 d .
H91 H 0.1927 -0.2043 -0.0304 0.210 Uiso 1 1 calc R
H92 H 0.1704 -0.2643 0.0013 0.210 Uiso 1 1 calc R
C83 C 0.1427(2) -0.2527(6) -0.0524(3) 0.201(5) Uani 1 1 d .
H93 H 0.1420 -0.3107 -0.0506 0.242 Uiso 1 1 calc R
H94 H 0.1556 -0.2379 -0.0795 0.242 Uiso 1 1 calc R
C84 C 0.10073(14) -0.2216(3) -0.05024(19) 0.114(2) Uani 1 1 d .
H95 H 0.0920 -0.2018 -0.0781 0.137 Uiso 1 1 calc R
H96 H 0.0811 -0.2632 -0.0414 0.137 Uiso 1 1 calc R
C85 C 0.2460(5) 0.0418(9) 0.0080(4) 0.067(4) Uani 0.25 1 d P
H97 H 0.2403 0.0653 0.0344 0.080 Uiso 0.25 1 calc PR
C86 C 0.2459(5) 0.0883(9) -0.0245(6) 0.075(4) Uani 0.25 1 d P
H98 H 0.2451 0.1439 -0.0258 0.090 Uiso 0.25 1 calc PR
C87 C 0.2469(6) 0.0400(9) -0.0528(5) 0.077(5) Uani 0.25 1 d P
H99 H 0.2427 0.0617 -0.0799 0.093 Uiso 0.25 1 calc PR
C88 C 0.7470(6) 0.4064(10) 0.0249(5) 0.074(4) Uani 0.25 1 d P
H100 H 0.7467 0.3507 0.0262 0.089 Uiso 0.25 1 calc PR
C89 C 0.7803(5) 0.4602(11) 0.0236(5) 0.077(5) Uani 0.25 1 d P
H101 H 0.8068 0.4360 0.0221 0.093 Uiso 0.25 1 calc PR
C90 C 0.7818(6) 0.5453(10) 0.0239(5) 0.080(5) Uani 0.25 1 d P
H102 H 0.8089 0.5673 0.0233 0.096 Uiso 0.25 1 calc PR
Li1 Li 0.18507(15) 0.5392(3) 0.23546(15) 0.0427(10) Uani 1 1 d .
Li2 Li 0.24751(14) 0.5803(3) 0.18215(15) 0.0422(10) Uani 1 1 d .
Li3 Li 0.25508(15) 0.4223(3) 0.29204(16) 0.0454(11) Uani 1 1 d .
Li4 Li 0.05420(15) 0.0783(3) -0.00362(15) 0.0453(11) Uani 1 1 d .
Li5 Li 0.00790(15) 0.0400(3) 0.06474(14) 0.0437(10) Uani 1 1 d .
Li6 Li 0.05306(15) -0.0802(3) -0.01050(15) 0.0450(11) Uani 1 1 d .
H1 H 0.1501(11) 0.382(2) 0.2677(11) 0.058(9) Uiso 1 1 d .
H2 H 0.0740(14) 0.392(2) 0.3811(13) 0.090(13) Uiso 1 1 d .
H3 H 0.1826(11) 0.535(2) 0.3701(11) 0.063(10) Uiso 1 1 d .
H4 H 0.1589(11) 0.3769(19) 0.1905(11) 0.056(9) Uiso 1 1 d .
H5 H 0.0949(11) 0.396(2) 0.0772(11) 0.060(10) Uiso 1 1 d .
H6 H 0.1839(10) 0.558(2) 0.1063(10) 0.053(9) Uiso 1 1 d .
H7 H 0.2092(13) 0.286(2) 0.2380(11) 0.066(11) Uiso 1 1 d .
H8 H 0.2685(13) 0.064(3) 0.2380(12) 0.079(12) Uiso 1 1 d .
H9 H 0.3370(11) 0.276(2) 0.2398(10) 0.054(9) Uiso 1 1 d .
H49 H -0.0017(11) 0.220(2) -0.0401(13) 0.064(10) Uiso 1 1 d .
H50 H -0.0021(13) 0.429(3) 0.0191(13) 0.082(13) Uiso 1 1 d .
H51 H 0.0079(10) 0.226(2) 0.0876(12) 0.057(9) Uiso 1 1 d .
H52 H 0.0294(11) 0.117(2) -0.1057(11) 0.056(9) Uiso 1 1 d .
H53 H 0.1309(15) 0.108(3) -0.1844(16) 0.106(15) Uiso 1 1 d .
H54 H 0.1250(12) -0.040(2) -0.0777(13) 0.075(11) Uiso 1 1 d .
H55 H 0.0546(11) -0.1248(19) 0.0886(11) 0.054(9) Uiso 1 1 d .
H56 H 0.1639(13) -0.104(2) 0.1469(13) 0.073(11) Uiso 1 1 d .
H57 H 0.1340(14) 0.046(3) 0.0570(14) 0.084(14) Uiso 1 1 d .
H68 H -0.0990(14) 0.179(3) -0.1797(15) 0.087(13) Uiso 1 1 d .
H69 H -0.1178(16) 0.243(3) -0.1418(15) 0.104(15) Uiso 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 Li3 137.2(2) . 4_565
C1 O1 Li3 113.9(2) . .
Li3 O1 Li3 83.3(2) 4_565 .
C1 O1 Li1 113.9(2) . .
Li3 O1 Li1 84.8(2) 4_565 .
Li3 O1 Li1 120.6(2) . .
C7 O2 Li2 136.5(2) . .
C7 O2 Li1 117.6(2) . .
Li2 O2 Li1 86.5(2) . .
C7 O2 Li2 109.5(2) . 4_565
Li2 O2 Li2 86.5(2) . 4_565
Li1 O2 Li2 117.2(2) . 4_565
C13 O3 Li3 112.8(2) . .
C13 O3 Li1 138.7(2) . 4_565
Li3 O3 Li1 84.6(2) . 4_565
C13 O3 Li2 113.9(2) . 4_565
Li3 O3 Li2 120.1(2) . 4_565
Li1 O3 Li2 84.3(2) 4_565 4_565
C34 O4 C31 108.6(2) . .
C34 O4 Li1 124.9(2) . .
C31 O4 Li1 126.0(2) . .
C38 O5 C35 108.7(2) . .
C38 O5 Li2 123.8(2) . .
C35 O5 Li2 126.5(2) . .
C42 O6 C39 107.7(3) . .
C42 O6 Li3 124.2(3) . .
C39 O6 Li3 124.6(3) . .
C43 O7 Li5 138.4(2) . .
C43 O7 Li4 114.9(2) . .
Li5 O7 Li4 85.0(2) . .
C43 O7 Li6 112.6(2) . 5
Li5 O7 Li6 84.1(2) . 5
Li4 O7 Li6 118.8(2) . 5
C49 O8 Li6 137.3(2) . .
C49 O8 Li5 117.5(2) . 5
Li6 O8 Li5 85.3(2) . 5
C49 O8 Li4 110.3(2) . .
Li6 O8 Li4 85.2(2) . .
Li5 O8 Li4 117.8(2) 5 .
C55 O9 Li4 137.9(2) . .
C55 O9 Li6 112.8(2) . .
Li4 O9 Li6 85.5(2) . .
C55 O9 Li5 113.4(2) . .
Li4 O9 Li5 85.7(2) . .
Li6 O9 Li5 119.2(2) . .
C73 O10 C76 108.8(3) . .
C73 O10 Li4 129.7(3) . .
C76 O10 Li4 121.4(3) . .
C80 O11 C77 108.8(2) . .
C80 O11 Li5 122.5(2) . .
C77 O11 Li5 128.3(2) . .
C81 O12 C84 109.0(3) . .
C81 O12 Li6 125.6(3) . .
C84 O12 Li6 125.2(3) . .
O1 C1 C6 121.3(3) . .
O1 C1 C2 120.6(3) . .
C6 C1 C2 118.1(3) . .
C3 C2 C1 121.8(3) . .
C3 C2 H1 121.6(19) . .
C1 C2 H1 116.5(19) . .
C2 C3 C4 119.6(3) . .
C2 C3 C25 121.6(3) . .
C4 C3 C25 118.8(3) . .
C5 C4 C3 118.0(3) . .
C5 C4 H2 119(2) . .
C3 C4 H2 122(2) . .
F1 C5 C4 118.1(3) . .
F1 C5 C6 117.7(3) . .
C4 C5 C6 124.2(3) . .
C5 C6 C1 118.2(3) . .
C5 C6 H3 116(2) . .
C1 C6 H3 125(2) . .
O2 C7 C12 121.9(2) . .
O2 C7 C8 119.9(2) . .
C12 C7 C8 118.1(3) . .
O2 C7 Li2 43.11(15) . 4_565
C12 C7 Li2 125.7(2) . 4_565
C8 C7 Li2 99.0(2) . 4_565
C9 C8 C7 121.8(3) . .
C9 C8 H4 124.2(19) . .
C7 C8 H4 114.0(19) . .
C10 C9 C8 119.8(3) . .
C10 C9 C27 119.9(3) . .
C8 C9 C27 120.3(3) . .
C11 C10 C9 117.8(3) . .
C11 C10 H5 120(2) . .
C9 C10 H5 123(2) . .
F2 C11 C10 117.9(3) . .
F2 C11 C12 117.8(3) . .
C10 C11 C12 124.3(3) . .
C11 C12 C7 118.3(3) . .
C11 C12 H6 120.5(19) . .
C7 C12 H6 121.2(19) . .
O3 C13 C14 120.4(3) . .
O3 C13 C18 121.3(3) . .
C14 C13 C18 118.2(3) . .
O3 C13 Li3 40.96(16) . .
C14 C13 Li3 102.4(2) . .
C18 C13 Li3 124.6(2) . .
C15 C14 C13 122.0(3) . .
C15 C14 H7 124(2) . .
C13 C14 H7 114(2) . .
C14 C15 C16 119.4(3) . .
C14 C15 C29 121.9(3) . .
C16 C15 C29 118.7(3) . .
C17 C16 C15 117.5(3) . .
C17 C16 H8 119(2) . .
C15 C16 H8 123(2) . .
F3 C17 C18 117.5(3) . .
F3 C17 C16 117.8(3) . .
C18 C17 C16 124.7(3) . .
C17 C18 C13 118.2(3) . .
C17 C18 H9 122.2(19) . .
C13 C18 H9 119.7(19) . .
C20 C19 C24 119.8(3) . .
C20 C19 C25 119.8(3) . .
C24 C19 C25 120.0(3) . .
C21 C20 C19 120.1(3) . .
C21 C20 C26 119.3(3) . .
C19 C20 C26 120.4(3) . .
C20 C21 C22 120.2(3) . .
C20 C21 C27 120.0(3) . .
C22 C21 C27 119.4(3) . .
C23 C22 C21 119.3(3) . .
C23 C22 C28 120.6(3) . .
C21 C22 C28 120.0(4) . .
C24 C23 C22 120.4(3) . .
C24 C23 C29 120.3(4) . .
C22 C23 C29 119.0(4) . .
C23 C24 C19 120.1(3) . .
C23 C24 C30 120.9(4) . .
C19 C24 C30 118.9(4) . .
C19 C25 C3 112.9(3) . .
C19 C25 H10 109.0 . .
C3 C25 H10 109.0 . .
C19 C25 H11 109.0 . .
C3 C25 H11 109.0 . .
H10 C25 H11 107.8 . .
C20 C26 H12 109.5 . .
C20 C26 H13 109.5 . .
H12 C26 H13 109.5 . .
C20 C26 H14 109.5 . .
H12 C26 H14 109.5 . .
H13 C26 H14 109.5 . .
C21 C27 C9 113.6(3) . .
C21 C27 H15 108.8 . .
C9 C27 H15 108.8 . .
C21 C27 H16 108.8 . .
C9 C27 H16 108.8 . .
H15 C27 H16 107.7 . .
C22 C28 H17 109.5 . .
C22 C28 H18 109.5 . .
H17 C28 H18 109.5 . .
C22 C28 H19 109.5 . .
H17 C28 H19 109.5 . .
H18 C28 H19 109.5 . .
C23 C29 C15 113.4(3) . .
C23 C29 H20 108.9 . .
C15 C29 H20 108.9 . .
C23 C29 H21 108.9 . .
C15 C29 H21 108.9 . .
H20 C29 H21 107.7 . .
C24 C30 H22 109.5 . .
C24 C30 H23 109.5 . .
H22 C30 H23 109.5 . .
C24 C30 H24 109.5 . .
H22 C30 H24 109.5 . .
H23 C30 H24 109.5 . .
O4 C31 C32 107.0(3) . .
O4 C31 H25 110.3 . .
C32 C31 H25 110.3 . .
O4 C31 H26 110.3 . .
C32 C31 H26 110.3 . .
H25 C31 H26 108.6 . .
C33 C32 C31 101.9(3) . .
C33 C32 H27 111.4 . .
C31 C32 H27 111.4 . .
C33 C32 H28 111.4 . .
C31 C32 H28 111.4 . .
H27 C32 H28 109.2 . .
C32 C33 C34 109.7(4) . .
C32 C33 H29 109.7 . .
C34 C33 H29 109.7 . .
C32 C33 H30 109.7 . .
C34 C33 H30 109.7 . .
H29 C33 H30 108.2 . .
O4 C34 C33 105.9(3) . .
O4 C34 H31 110.5 . .
C33 C34 H31 110.5 . .
O4 C34 H32 110.5 . .
C33 C34 H32 110.5 . .
H31 C34 H32 108.7 . .
O5 C35 C36 105.4(3) . .
O5 C35 H33 110.7 . .
C36 C35 H33 110.7 . .
O5 C35 H34 110.7 . .
C36 C35 H34 110.7 . .
H33 C35 H34 108.8 . .
C37 C36 C35 109.7(4) . .
C37 C36 H35 109.7 . .
C35 C36 H35 109.7 . .
C37 C36 H36 109.7 . .
C35 C36 H36 109.7 . .
H35 C36 H36 108.2 . .
C36 C37 C38 110.3(4) . .
C36 C37 H37 109.6 . .
C38 C37 H37 109.6 . .
C36 C37 H38 109.6 . .
C38 C37 H38 109.6 . .
H37 C37 H38 108.1 . .
O5 C38 C37 105.3(3) . .
O5 C38 H39 110.7 . .
C37 C38 H39 110.7 . .
O5 C38 H40 110.7 . .
C37 C38 H40 110.7 . .
H39 C38 H40 108.8 . .
O6 C39 C40 106.4(3) . .
O6 C39 H41 110.4 . .
C40 C39 H41 110.4 . .
O6 C39 H42 110.4 . .
C40 C39 H42 110.4 . .
H41 C39 H42 108.6 . .
C39 C40 C41 104.2(4) . .
C39 C40 H43 110.9 . .
C41 C40 H43 110.9 . .
C39 C40 H44 110.9 . .
C41 C40 H44 110.9 . .
H43 C40 H44 108.9 . .
C40 C41 C42 104.9(4) . .
C40 C41 H45 110.8 . .
C42 C41 H45 110.8 . .
C40 C41 H46 110.8 . .
C42 C41 H46 110.8 . .
H45 C41 H46 108.8 . .
O6 C42 C41 107.8(4) . .
O6 C42 H47 110.2 . .
C41 C42 H47 110.2 . .
O6 C42 H48 110.2 . .
C41 C42 H48 110.2 . .
H47 C42 H48 108.5 . .
O7 C43 C48 121.7(3) . .
O7 C43 C44 120.7(3) . .
C48 C43 C44 117.6(3) . .
O7 C43 Li6 41.15(16) . 5
C48 C43 Li6 122.7(2) . 5
C44 C43 Li6 103.3(2) . 5
C45 C44 C43 122.8(3) . .
C45 C44 H49 121(2) . .
C43 C44 H49 116(2) . .
C44 C45 C46 118.7(3) . .
C44 C45 C67 122.1(3) . .
C46 C45 C67 119.2(3) . .
C47 C46 C45 118.0(3) . .
C47 C46 H50 123(3) . .
C45 C46 H50 119(3) . .
C46 C47 F4 118.3(3) . .
C46 C47 C48 124.5(3) . .
F4 C47 C48 117.1(3) . .
C47 C48 C43 118.3(3) . .
C47 C48 H51 120(2) . .
C43 C48 H51 121(2) . .
O8 C49 C54 121.6(3) . .
O8 C49 C50 120.2(3) . .
C54 C49 C50 118.2(3) . .
O8 C49 Li4 42.54(15) . .
C54 C49 Li4 121.0(2) . .
C50 C49 Li4 103.5(2) . .
C51 C50 C49 122.3(3) . .
C51 C50 H52 117(2) . .
C49 C50 H52 121(2) . .
C50 C51 C52 119.2(3) . .
C50 C51 C69 121.4(3) . .
C52 C51 C69 119.4(3) . .
C53 C52 C51 117.8(3) . .
C53 C52 H53 123(3) . .
C51 C52 H53 119(3) . .
F5 C53 C52 118.4(3) . .
F5 C53 C54 117.5(3) . .
C52 C53 C54 124.1(3) . .
C53 C54 C49 118.4(3) . .
C53 C54 H54 119(2) . .
C49 C54 H54 122(2) . .
O9 C55 C56 120.6(3) . .
O9 C55 C60 122.0(3) . .
C56 C55 C60 117.5(3) . .
O9 C55 Li6 40.91(15) . .
C56 C55 Li6 101.5(2) . .
C60 C55 Li6 125.0(2) . .
O9 C55 Li5 40.61(15) . .
C56 C55 Li5 100.4(2) . .
C60 C55 Li5 127.8(2) . .
Li6 C55 Li5 75.49(15) . .
C57 C56 C55 122.8(3) . .
C57 C56 H55 119(2) . .
C55 C56 H55 118(2) . .
C56 C57 C58 118.9(3) . .
C56 C57 C71 121.7(3) . 5
C58 C57 C71 119.4(3) . 5
C59 C58 C57 117.6(3) . .
C59 C58 H56 122(3) . .
C57 C58 H56 120(3) . .
C58 C59 C60 124.7(3) . .
C58 C59 F6 117.9(3) . .
C60 C59 F6 117.4(3) . .
C59 C60 C55 118.5(3) . .
C59 C60 H57 120(3) . .
C55 C60 H57 121(3) . .
C66 C61 C62 120.6(4) . .
C66 C61 C67 119.2(4) . .
C62 C61 C67 119.8(4) . .
C63 C62 C61 119.6(4) . .
C63 C62 C68 120.6(4) . .
C61 C62 C68 119.7(4) . .
C62 C63 C64 120.0(4) . .
C62 C63 C69 119.9(4) . .
C64 C63 C69 119.6(4) . .
C63 C64 C65 120.4(3) . .
C63 C64 C70 120.3(4) . .
C65 C64 C70 119.2(3) . .
C66 C65 C64 119.9(4) . .
C66 C65 C71 119.9(4) . .
C64 C65 C71 119.8(4) . .
C65 C66 C61 119.6(4) . .
C65 C66 C72 119.6(4) . .
C61 C66 C72 120.8(4) . .
C61 C67 C45 113.1(3) . .
C61 C67 H58 109.0 . .
C45 C67 H58 109.0 . .
C61 C67 H59 109.0 . .
C45 C67 H59 109.0 . .
H58 C67 H59 107.8 . .
C62 C68 H60 109.5 . .
C62 C68 H61 109.5 . .
H60 C68 H61 109.5 . .
C62 C68 H62 109.5 . .
H60 C68 H62 109.5 . .
H61 C68 H62 109.5 . .
C63 C69 C51 113.7(3) . .
C63 C69 H63 108.8 . .
C51 C69 H63 108.8 . .
C63 C69 H64 108.8 . .
C51 C69 H64 108.8 . .
H63 C69 H64 107.7 . .
C64 C70 H65 109.5 . .
C64 C70 H66 109.5 . .
H65 C70 H66 109.5 . .
C64 C70 H67 109.5 . .
H65 C70 H67 109.5 . .
H66 C70 H67 109.5 . .
C65 C71 C57 113.6(3) . 5
C65 C71 H68 112(3) . .
C57 C71 H68 104(3) 5 .
C65 C71 H69 104(3) . .
C57 C71 H69 106(3) 5 .
H68 C71 H69 118(4) . .
C66 C72 H70 109.5 . .
C66 C72 H71 109.5 . .
H70 C72 H71 109.5 . .
C66 C72 H72 109.5 . .
H70 C72 H72 109.5 . .
H71 C72 H72 109.5 . .
O10 C73 C74 106.1(3) . .
O10 C73 H73 110.5 . .
C74 C73 H73 110.5 . .
O10 C73 H74 110.5 . .
C74 C73 H74 110.5 . .
H73 C73 H74 108.7 . .
C75 C74 C73 103.9(4) . .
C75 C74 H75 111.0 . .
C73 C74 H75 111.0 . .
C75 C74 H76 111.0 . .
C73 C74 H76 111.0 . .
H75 C74 H76 109.0 . .
C76 C75 C74 108.2(5) . .
C76 C75 H77 110.1 . .
C74 C75 H77 110.1 . .
C76 C75 H78 110.1 . .
C74 C75 H78 110.1 . .
H77 C75 H78 108.4 . .
C75 C76 O10 108.1(4) . .
C75 C76 H79 110.1 . .
O10 C76 H79 110.1 . .
C75 C76 H80 110.1 . .
O10 C76 H80 110.1 . .
H79 C76 H80 108.4 . .
O11 C77 C78 106.1(3) . .
O11 C77 H81 110.5 . .
C78 C77 H81 110.5 . .
O11 C77 H82 110.5 . .
C78 C77 H82 110.5 . .
H81 C77 H82 108.7 . .
C79 C78 C77 101.3(3) . .
C79 C78 H83 111.5 . .
C77 C78 H83 111.5 . .
C79 C78 H84 111.5 . .
C77 C78 H84 111.5 . .
H83 C78 H84 109.3 . .
C80 C79 C78 103.4(3) . .
C80 C79 H85 111.1 . .
C78 C79 H85 111.1 . .
C80 C79 H86 111.1 . .
C78 C79 H86 111.1 . .
H85 C79 H86 109.1 . .
O11 C80 C79 105.6(3) . .
O11 C80 H87 110.6 . .
C79 C80 H87 110.6 . .
O11 C80 H88 110.6 . .
C79 C80 H88 110.6 . .
H87 C80 H88 108.7 . .
O12 C81 C82 104.7(4) . .
O12 C81 H89 110.8 . .
C82 C81 H89 110.8 . .
O12 C81 H90 110.8 . .
C82 C81 H90 110.8 . .
H89 C81 H90 108.9 . .
C83 C82 C81 108.1(4) . .
C83 C82 H91 110.1 . .
C81 C82 H91 110.1 . .
C83 C82 H92 110.1 . .
C81 C82 H92 110.1 . .
H91 C82 H92 108.4 . .
C82 C83 C84 109.2(5) . .
C82 C83 H93 109.8 . .
C84 C83 H93 109.8 . .
C82 C83 H94 109.8 . .
C84 C83 H94 109.8 . .
H93 C83 H94 108.3 . .
O12 C84 C83 107.4(4) . .
O12 C84 H95 110.2 . .
C83 C84 H95 110.2 . .
O12 C84 H96 110.2 . .
C83 C84 H96 110.2 . .
H95 C84 H96 108.5 . .
C86 C85 C85 126.7(10) . 4
C86 C85 C87 38.3(9) . .
C85 C85 C87 88.9(6) 4 .
C86 C85 H97 116.6 . .
C85 C85 H97 116.6 4 .
C87 C85 H97 153.6 . .
C87 C86 C85 100.3(14) . .
C87 C86 H98 129.8 . .
C85 C86 H98 129.8 . .
C86 C87 C87 132.0(10) . 4
C86 C87 C85 41.3(10) . .
C87 C87 C85 91.0(6) 4 .
C86 C87 H99 114.0 . .
C87 C87 H99 114.0 4 .
C85 C87 H99 154.3 . .
C90 C88 C89 97.8(15) 4_665 .
C90 C88 H100 131.1 4_665 .
C89 C88 H100 131.1 . .
C88 C89 C90 132.5(16) . .
C88 C89 C90 37.9(9) . 4_665
C90 C89 C90 94.7(13) . 4_665
C88 C89 H101 113.8 . .
C90 C89 H101 113.8 . .
C90 C89 H101 151.5 4_665 .
C88 C90 C89 129.6(18) 4_665 .
C88 C90 C89 44.3(11) 4_665 4_665
C89 C90 C89 85.3(13) . 4_665
C88 C90 H102 115.2 4_665 .
C89 C90 H102 115.2 . .
C89 C90 H102 159.4 4_665 .
O2 Li1 O3 94.5(2) . 4_565
O2 Li1 O1 120.4(3) . .
O3 Li1 O1 94.8(2) 4_565 .
O2 Li1 O4 114.4(2) . .
O3 Li1 O4 116.9(3) 4_565 .
O1 Li1 O4 112.9(2) . .
O2 Li1 Li3 116.3(2) . 4_565
O3 Li1 Li3 47.54(16) 4_565 4_565
O1 Li1 Li3 47.22(15) . 4_565
O4 Li1 Li3 127.6(2) . 4_565
O2 Li1 Li2 46.55(15) . .
O3 Li1 Li2 47.91(15) 4_565 .
O1 Li1 Li2 115.1(2) . .
O4 Li1 Li2 130.4(2) . .
Li3 Li1 Li2 80.2(2) 4_565 .
O2 Li1 Li2 31.62(13) . 4_565
O3 Li1 Li2 91.38(18) 4_565 4_565
O1 Li1 Li2 89.43(19) . 4_565
O4 Li1 Li2 140.8(2) . 4_565
Li3 Li1 Li2 91.39(18) 4_565 4_565
Li2 Li1 Li2 51.40(18) . 4_565
O2 Li1 Li3 92.30(19) . .
O3 Li1 Li3 88.26(18) 4_565 .
O1 Li1 Li3 29.58(13) . .
O4 Li1 Li3 140.0(2) . .
Li3 Li1 Li3 48.75(19) 4_565 .
Li2 Li1 Li3 89.61(18) . .
Li2 Li1 Li3 60.73(14) 4_565 .
O2 Li2 O2 93.5(2) . 4_565
O2 Li2 O3 94.7(2) . 4_565
O2 Li2 O3 120.8(2) 4_565 4_565
O2 Li2 O5 115.8(2) . .
O2 Li2 O5 115.4(2) 4_565 .
O3 Li2 O5 112.9(2) 4_565 .
O2 Li2 Li1 46.92(15) . .
O2 Li2 Li1 114.1(2) 4_565 .
O3 Li2 Li1 47.75(15) 4_565 .
O5 Li2 Li1 128.3(2) . .
O2 Li2 Li2 47.37(15) . 4_565
O2 Li2 Li2 46.16(15) 4_565 4_565
O3 Li2 Li2 114.05(16) 4_565 4_565
O5 Li2 Li2 130.98(15) . 4_565
Li1 Li2 Li2 77.66(19) . 4_565
O2 Li2 C7 112.6(2) . 4_565
O2 Li2 C7 27.41(10) 4_565 4_565
O3 Li2 C7 133.7(2) 4_565 4_565
O5 Li2 C7 88.84(18) . 4_565
Li1 Li2 C7 141.5(2) . 4_565
Li2 Li2 C7 68.52(18) 4_565 4_565
O2 Li2 Li1 91.37(18) . 4_565
O2 Li2 Li1 31.14(12) 4_565 4_565
O3 Li2 Li1 90.12(19) 4_565 4_565
O5 Li2 Li1 141.4(2) . 4_565
Li1 Li2 Li1 90.3(2) . 4_565
Li2 Li2 Li1 50.94(15) 4_565 4_565
C7 Li2 Li1 54.19(13) 4_565 4_565
O2 Li2 Li3 89.85(18) . 4_565
O2 Li2 Li3 91.86(18) 4_565 4_565
O3 Li2 Li3 29.84(13) 4_565 4_565
O5 Li2 Li3 139.7(2) . 4_565
Li1 Li2 Li3 49.86(15) . 4_565
Li2 Li2 Li3 89.36(11) 4_565 4_565
C7 Li2 Li3 110.45(17) 4_565 4_565
Li1 Li2 Li3 60.77(14) 4_565 4_565
O1 Li3 O1 96.6(2) 4_565 .
O1 Li3 O3 95.8(2) 4_565 .
O1 Li3 O3 115.9(3) . .
O1 Li3 O6 114.6(3) 4_565 .
O1 Li3 O6 118.7(3) . .
O3 Li3 O6 111.9(2) . .
O1 Li3 Li3 48.45(16) 4_565 4_565
O1 Li3 Li3 48.26(16) . 4_565
O3 Li3 Li3 116.47(16) . 4_565
O6 Li3 Li3 129.67(16) . 4_565
O1 Li3 Li1 47.95(16) 4_565 4_565
O1 Li3 Li1 115.1(2) . 4_565
O3 Li3 Li1 47.87(15) . 4_565
O6 Li3 Li1 125.2(2) . 4_565
Li3 Li3 Li1 81.2(2) 4_565 4_565
O1 Li3 C13 116.0(2) 4_565 .
O1 Li3 C13 125.1(2) . .
O3 Li3 C13 26.29(10) . .
O6 Li3 C13 87.42(19) . .
Li3 Li3 C13 142.36(12) 4_565 .
Li1 Li3 C13 69.78(17) 4_565 .
O1 Li3 Li2 89.65(18) 4_565 4_565
O1 Li3 Li2 87.50(18) . 4_565
O3 Li3 Li2 30.10(13) . 4_565
O6 Li3 Li2 139.7(2) . 4_565
Li3 Li3 Li2 90.56(11) 4_565 4_565
Li1 Li3 Li2 49.96(15) 4_565 4_565
C13 Li3 Li2 52.47(13) . 4_565
O1 Li3 Li1 89.00(18) 4_565 .
O1 Li3 Li1 29.86(12) . .
O3 Li3 Li1 88.13(19) . .
O6 Li3 Li1 146.0(2) . .
Li3 Li3 Li1 50.04(16) 4_565 .
Li1 Li3 Li1 88.7(2) 4_565 .
C13 Li3 Li1 104.41(17) . .
Li2 Li3 Li1 58.50(13) 4_565 .
O9 Li4 O8 94.6(2) . .
O9 Li4 O7 95.1(2) . .
O8 Li4 O7 120.5(3) . .
O9 Li4 O10 115.8(3) . .
O8 Li4 O10 116.5(2) . .
O7 Li4 O10 111.1(2) . .
O9 Li4 Li6 47.64(15) . .
O8 Li4 Li6 46.93(15) . .
O7 Li4 Li6 115.9(2) . .
O10 Li4 Li6 130.9(3) . .
O9 Li4 Li5 47.74(15) . .
O8 Li4 Li5 115.1(2) . .
O7 Li4 Li5 47.41(15) . .
O10 Li4 Li5 126.8(3) . .
Li6 Li4 Li5 79.53(19) . .
O9 Li4 C49 114.3(2) . .
O8 Li4 C49 27.11(10) . .
O7 Li4 C49 131.6(2) . .
O10 Li4 C49 90.39(19) . .
Li6 Li4 C49 69.12(17) . .
Li5 Li4 C49 142.2(2) . .
O9 Li4 Li5 90.10(18) . 5
O8 Li4 Li5 30.97(12) . 5
O7 Li4 Li5 90.49(19) . 5
O10 Li4 Li5 143.3(2) . 5
Li6 Li4 Li5 50.40(15) . 5
Li5 Li4 Li5 89.72(18) . 5
C49 Li4 Li5 54.09(13) . 5
O9 Li4 Li6 90.05(18) . 5
O8 Li4 Li6 90.88(19) . 5
O7 Li4 Li6 30.68(13) . 5
O10 Li4 Li6 138.8(2) . 5
Li6 Li4 Li6 90.34(18) . 5
Li5 Li4 Li6 49.86(15) . 5
C49 Li4 Li6 108.33(18) . 5
Li5 Li4 Li6 60.21(14) 5 5
O8 Li5 O7 95.3(2) 5 .
O8 Li5 O9 120.8(3) 5 .
O7 Li5 O9 94.2(2) . .
O8 Li5 O11 110.3(2) 5 .
O7 Li5 O11 117.2(3) . .
O9 Li5 O11 116.2(2) . .
O8 Li5 Li6 47.09(16) 5 5
O7 Li5 Li6 48.24(16) . 5
O9 Li5 Li6 115.4(2) . 5
O11 Li5 Li6 127.2(2) . 5
O8 Li5 Li4 115.8(2) 5 .
O7 Li5 Li4 47.60(15) . .
O9 Li5 Li4 46.61(15) . .
O11 Li5 Li4 132.1(3) . .
Li6 Li5 Li4 79.9(2) 5 .
O8 Li5 C55 130.9(2) 5 .
O7 Li5 C55 113.6(2) . .
O9 Li5 C55 25.97(10) . .
O11 Li5 C55 91.23(19) . .
Li6 Li5 C55 141.2(2) 5 .
Li4 Li5 C55 68.27(16) . .
O8 Li5 Li4 31.18(13) 5 5
O7 Li5 Li4 90.86(18) . 5
O9 Li5 Li4 90.47(19) . 5
O11 Li5 Li4 137.6(2) . 5
Li6 Li5 Li4 50.58(16) 5 5
Li4 Li5 Li4 90.28(18) . 5
C55 Li5 Li4 106.44(18) . 5
O8 Li5 Li6 91.31(19) 5 .
O7 Li5 Li6 90.30(18) . .
O9 Li5 Li6 30.33(12) . .
O11 Li5 Li6 141.9(2) . .
Li6 Li5 Li6 90.62(18) 5 .
Li4 Li5 Li6 50.11(15) . .
C55 Li5 Li6 52.01(12) . .
Li4 Li5 Li6 60.43(14) 5 .
O8 Li6 O9 94.7(2) . .
O8 Li6 O7 95.3(2) . 5
O9 Li6 O7 119.0(3) . 5
O8 Li6 O12 115.3(3) . .
O9 Li6 O12 116.2(2) . .
O7 Li6 O12 112.8(2) 5 .
O8 Li6 Li5 47.64(15) . 5
O9 Li6 Li5 114.3(2) . 5
O7 Li6 Li5 47.69(15) 5 5
O12 Li6 Li5 127.8(2) . 5
O8 Li6 Li4 47.86(16) . .
O9 Li6 Li4 46.82(15) . .
O7 Li6 Li4 115.1(2) 5 .
O12 Li6 Li4 130.2(3) . .
Li5 Li6 Li4 79.02(19) 5 .
O8 Li6 C55 114.4(2) . .
O9 Li6 C55 26.29(10) . .
O7 Li6 C55 129.4(2) 5 .
O12 Li6 C55 91.17(18) . .
Li5 Li6 C55 140.4(2) 5 .
Li4 Li6 C55 68.68(17) . .
O8 Li6 C43 114.7(2) . 5
O9 Li6 C43 129.8(2) . 5
O7 Li6 C43 26.23(11) 5 5
O12 Li6 C43 87.85(19) . 5
Li5 Li6 C43 69.40(17) 5 5
Li4 Li6 C43 141.1(2) . 5
C55 Li6 C43 125.8(2) . 5
O8 Li6 Li5 90.48(18) . .
O9 Li6 Li5 30.50(12) . .
O7 Li6 Li5 89.47(19) 5 .
O12 Li6 Li5 142.7(2) . .
Li5 Li6 Li5 89.38(18) 5 .
Li4 Li6 Li5 50.36(15) . .
C55 Li6 Li5 52.50(12) . .
C43 Li6 Li5 106.00(18) 5 .
O8 Li6 Li4 90.42(18) . 5
O9 Li6 Li4 89.59(19) . 5
O7 Li6 Li4 30.49(13) 5 5
O12 Li6 Li4 140.1(2) . 5
Li5 Li6 Li4 50.28(15) 5 5
Li4 Li6 Li4 89.66(18) . 5
C55 Li6 Li4 105.92(17) . 5
C43 Li6 Li4 52.80(13) 5 5
Li5 Li6 Li4 59.37(14) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C5 1.364(4) .
F2 C11 1.366(4) .
F3 C17 1.368(4) .
F4 C47 1.373(4) .
F5 C53 1.367(4) .
F6 C59 1.373(4) .
O1 C1 1.336(3) .
O1 Li3 1.963(5) 4_565
O1 Li3 1.969(5) .
O1 Li1 1.986(5) .
O2 C7 1.334(3) .
O2 Li2 1.940(5) .
O2 Li1 1.952(5) .
O2 Li2 1.979(5) 4_565
O3 C13 1.333(3) .
O3 Li3 1.974(5) .
O3 Li1 1.984(5) 4_565
O3 Li2 1.990(5) 4_565
O4 C34 1.425(4) .
O4 C31 1.435(4) .
O4 Li1 1.987(5) .
O5 C38 1.427(4) .
O5 C35 1.439(4) .
O5 Li2 2.004(5) .
O6 C42 1.410(5) .
O6 C39 1.428(4) .
O6 Li3 1.991(5) .
O7 C43 1.334(3) .
O7 Li5 1.969(5) .
O7 Li4 1.975(5) .
O7 Li6 1.986(5) 5
O8 C49 1.331(3) .
O8 Li6 1.946(5) .
O8 Li5 1.963(5) 5
O8 Li4 1.975(5) .
O9 C55 1.330(3) .
O9 Li4 1.941(5) .
O9 Li6 1.967(5) .
O9 Li5 1.977(5) .
O10 C73 1.407(4) .
O10 C76 1.428(4) .
O10 Li4 2.014(5) .
O11 C80 1.438(4) .
O11 C77 1.441(4) .
O11 Li5 1.989(5) .
O12 C81 1.401(4) .
O12 C84 1.418(5) .
O12 Li6 2.016(5) .
C1 C6 1.399(4) .
C1 C2 1.406(4) .
C2 C3 1.387(4) .
C2 H1 1.04(3) .
C3 C4 1.388(5) .
C3 C25 1.531(5) .
C4 C5 1.370(5) .
C4 H2 1.10(4) .
C5 C6 1.381(5) .
C6 H3 1.02(4) .
C7 C12 1.396(4) .
C7 C8 1.401(4) .
C7 Li2 2.731(5) 4_565
C8 C9 1.395(4) .
C8 H4 1.00(3) .
C9 C10 1.382(5) .
C9 C27 1.525(4) .
C10 C11 1.369(5) .
C10 H5 0.88(4) .
C11 C12 1.384(4) .
C12 H6 0.97(3) .
C13 C14 1.402(4) .
C13 C18 1.406(4) .
C13 Li3 2.777(6) .
C14 C15 1.389(4) .
C14 H7 0.93(4) .
C15 C16 1.400(5) .
C15 C29 1.537(5) .
C16 C17 1.376(5) .
C16 H8 1.00(4) .
C17 C18 1.371(4) .
C18 H9 1.00(4) .
C19 C20 1.395(5) .
C19 C24 1.401(5) .
C19 C25 1.515(5) .
C20 C21 1.395(5) .
C20 C26 1.512(5) .
C21 C22 1.407(5) .
C21 C27 1.510(5) .
C22 C23 1.398(5) .
C22 C28 1.500(5) .
C23 C24 1.394(5) .
C23 C29 1.518(5) .
C24 C30 1.514(6) .
C25 H10 0.9700 .
C25 H11 0.9700 .
C26 H12 0.9600 .
C26 H13 0.9600 .
C26 H14 0.9600 .
C27 H15 0.9700 .
C27 H16 0.9700 .
C28 H17 0.9600 .
C28 H18 0.9600 .
C28 H19 0.9600 .
C29 H20 0.9700 .
C29 H21 0.9700 .
C30 H22 0.9600 .
C30 H23 0.9600 .
C30 H24 0.9600 .
C31 C32 1.506(5) .
C31 H25 0.9700 .
C31 H26 0.9700 .
C32 C33 1.430(6) .
C32 H27 0.9700 .
C32 H28 0.9700 .
C33 C34 1.451(6) .
C33 H29 0.9700 .
C33 H30 0.9700 .
C34 H31 0.9700 .
C34 H32 0.9700 .
C35 C36 1.483(5) .
C35 H33 0.9700 .
C35 H34 0.9700 .
C36 C37 1.308(7) .
C36 H35 0.9700 .
C36 H36 0.9700 .
C37 C38 1.488(6) .
C37 H37 0.9700 .
C37 H38 0.9700 .
C38 H39 0.9700 .
C38 H40 0.9700 .
C39 C40 1.456(6) .
C39 H41 0.9700 .
C39 H42 0.9700 .
C40 C41 1.461(7) .
C40 H43 0.9700 .
C40 H44 0.9700 .
C41 C42 1.484(6) .
C41 H45 0.9700 .
C41 H46 0.9700 .
C42 H47 0.9700 .
C42 H48 0.9700 .
C43 C48 1.399(4) .
C43 C44 1.400(4) .
C43 Li6 2.785(6) 5
C44 C45 1.379(4) .
C44 H49 0.89(4) .
C45 C46 1.401(5) .
C45 C67 1.524(5) .
C46 C47 1.359(5) .
C46 H50 0.90(4) .
C47 C48 1.373(5) .
C48 H51 0.96(4) .
C49 C54 1.392(4) .
C49 C50 1.397(4) .
C49 Li4 2.739(6) .
C50 C51 1.387(4) .
C50 H52 0.92(3) .
C51 C52 1.395(5) .
C51 C69 1.532(5) .
C52 C53 1.370(5) .
C52 H53 1.02(5) .
C53 C54 1.382(5) .
C54 H54 1.00(4) .
C55 C56 1.390(4) .
C55 C60 1.400(4) .
C55 Li6 2.769(5) .
C55 Li5 2.788(5) .
C56 C57 1.388(4) .
C56 H55 0.90(3) .
C57 C58 1.394(5) .
C57 C71 1.521(5) 5
C58 C59 1.361(5) .
C58 H56 0.85(4) .
C59 C60 1.372(5) .
C60 H57 0.86(4) .
C61 C66 1.399(6) .
C61 C62 1.405(6) .
C61 C67 1.523(5) .
C62 C63 1.394(5) .
C62 C68 1.516(6) .
C63 C64 1.395(5) .
C63 C69 1.506(6) .
C64 C65 1.403(5) .
C64 C70 1.519(5) .
C65 C66 1.395(5) .
C65 C71 1.509(5) .
C66 C72 1.499(6) .
C67 H58 0.9700 .
C67 H59 0.9700 .
C68 H60 0.9600 .
C68 H61 0.9600 .
C68 H62 0.9600 .
C69 H63 0.9700 .
C69 H64 0.9700 .
C70 H65 0.9600 .
C70 H66 0.9600 .
C70 H67 0.9600 .
C71 C57 1.521(5) 5
C71 H68 0.97(5) .
C71 H69 1.02(5) .
C72 H70 0.9600 .
C72 H71 0.9600 .
C72 H72 0.9600 .
C73 C74 1.504(6) .
C73 H73 0.9700 .
C73 H74 0.9700 .
C74 C75 1.443(8) .
C74 H75 0.9700 .
C74 H76 0.9700 .
C75 C76 1.384(7) .
C75 H77 0.9700 .
C75 H78 0.9700 .
C76 H79 0.9700 .
C76 H80 0.9700 .
C77 C78 1.503(4) .
C77 H81 0.9700 .
C77 H82 0.9700 .
C78 C79 1.500(5) .
C78 H83 0.9700 .
C78 H84 0.9700 .
C79 C80 1.484(5) .
C79 H85 0.9700 .
C79 H86 0.9700 .
C80 H87 0.9700 .
C80 H88 0.9700 .
C81 C82 1.507(7) .
C81 H89 0.9700 .
C81 H90 0.9700 .
C82 C83 1.335(8) .
C82 H91 0.9700 .
C82 H92 0.9700 .
C83 C84 1.422(7) .
C83 H93 0.9700 .
C83 H94 0.9700 .
C84 H95 0.9700 .
C84 H96 0.9700 .
C85 C86 1.28(2) .
C85 C85 1.42(3) 4
C85 C87 1.90(2) .
C85 H97 0.9300 .
C86 C87 1.20(2) .
C86 H98 0.9300 .
C87 C87 1.35(3) 4
C87 H99 0.9300 .
C88 C90 1.21(2) 4_665
C88 C89 1.38(2) .
C88 H100 0.9300 .
C89 C90 1.42(2) .
C89 C90 1.96(2) 4_665
C89 H101 0.9300 .
C90 C88 1.21(2) 4_665
C90 C89 1.96(2) 4_665
C90 H102 0.9300 .
Li1 O3 1.984(5) 4_565
Li1 Li3 2.664(7) 4_565
Li1 Li2 2.668(6) .
Li1 Li2 3.356(7) 4_565
Li1 Li3 3.435(7) .
Li2 O2 1.979(5) 4_565
Li2 O3 1.989(5) 4_565
Li2 Li2 2.685(9) 4_565
Li2 C7 2.731(5) 4_565
Li2 Li1 3.356(7) 4_565
Li2 Li3 3.434(7) 4_565
Li3 O1 1.963(5) 4_565
Li3 Li3 2.613(9) 4_565
Li3 Li1 2.664(7) 4_565
Li3 Li2 3.434(7) 4_565
Li4 Li6 2.654(7) .
Li4 Li5 2.664(7) .
Li4 Li5 3.373(7) 5
Li4 Li6 3.410(7) 5
Li5 O8 1.963(5) 5
Li5 Li6 2.648(6) 5
Li5 Li4 3.373(7) 5
Li5 Li6 3.402(7) .
Li6 O7 1.986(5) 5
Li6 Li5 2.648(6) 5
Li6 C43 2.785(6) 5
Li6 Li4 3.410(7) 5
