#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:29:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179898 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/94/7019470.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_7019470
loop_
_publ_author_name
'Levin, Jessica R.'
'Gu, Jun'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 Lanthanide(iii) 2-naphthoxide complexes stabilized by interligand
 non-covalent interactions.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7870
_journal_page_last               7872
_journal_paper_doi               10.1039/c2dt30445g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C116 H110 Ce2 Li4 O18'
_chemical_formula_weight         2100.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.260(3)
_cell_angle_beta                 74.755(3)
_cell_angle_gamma                87.099(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7345(7)
_cell_length_b                   15.1830(9)
_cell_length_c                   16.6050(9)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    143(1)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.46
_cell_volume                     2828.0(3)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80553
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         13008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.7016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                11532
_reflns_number_total             13008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30445g.txt
_cod_data_source_block           UP4119
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7019470
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.493088(8) 0.632375(6) 0.466077(6) 0.02473(4) Uani 1 1 d .
O1 O 0.32414(12) 0.72444(9) 0.47640(9) 0.0346(3) Uani 1 1 d .
O2 O 0.38329(11) 0.50175(8) 0.54059(8) 0.0313(3) Uani 1 1 d .
O3 O 0.52125(15) 0.67668(11) 0.58955(9) 0.0455(4) Uani 1 1 d .
O4 O 0.45495(13) 0.65568(10) 0.33222(8) 0.0383(3) Uani 1 1 d .
O5 O 0.64153(12) 0.73979(10) 0.42868(10) 0.0441(4) Uani 1 1 d .
O6 O 0.17031(15) 0.76104(11) 0.34466(12) 0.0547(4) Uani 1 1 d .
O7 O 0.36348(17) 0.85573(11) 0.28014(12) 0.0595(5) Uani 1 1 d .
O8 O 0.62386(16) 0.88459(11) 0.58083(13) 0.0579(5) Uani 1 1 d .
O9 O 0.7848(2) 0.75306(12) 0.5680(2) 0.0994(10) Uani 1 1 d .
C1 C 0.25003(16) 0.77240(12) 0.52968(12) 0.0295(4) Uani 1 1 d .
C2 C 0.25814(19) 0.86650(13) 0.51638(13) 0.0377(4) Uani 1 1 d .
H2 H 0.3156 0.8932 0.4710 0.050 Uiso 1 1 calc R
C3 C 0.1834(2) 0.91854(14) 0.56877(14) 0.0432(5) Uani 1 1 d .
H3 H 0.1911 0.9800 0.5586 0.057 Uiso 1 1 calc R
C4 C 0.09466(18) 0.88059(13) 0.63809(13) 0.0363(4) Uani 1 1 d .
C5 C 0.0148(2) 0.93194(16) 0.69349(16) 0.0501(6) Uani 1 1 d .
H5 H 0.0197 0.9936 0.6842 0.067 Uiso 1 1 calc R
C6 C -0.0690(2) 0.89328(19) 0.75990(16) 0.0567(6) Uani 1 1 d .
H6 H -0.1215 0.9283 0.7951 0.075 Uiso 1 1 calc R
C7 C -0.0761(2) 0.80070(19) 0.77525(16) 0.0546(6) Uani 1 1 d .
H7 H -0.1329 0.7743 0.8213 0.073 Uiso 1 1 calc R
C8 C -0.00103(19) 0.74874(16) 0.72372(15) 0.0459(5) Uani 1 1 d .
H8 H -0.0070 0.6872 0.7352 0.061 Uiso 1 1 calc R
C9 C 0.08619(17) 0.78657(13) 0.65283(12) 0.0322(4) Uani 1 1 d .
C10 C 0.16446(16) 0.73462(12) 0.59722(13) 0.0328(4) Uani 1 1 d .
H10 H 0.1579 0.6731 0.6066 0.044 Uiso 1 1 calc R
C11 C 0.27044(14) 0.49990(11) 0.58837(11) 0.0238(3) Uani 1 1 d .
C12 C 0.17790(16) 0.49318(12) 0.54954(11) 0.0294(4) Uani 1 1 d .
H12 H 0.1954 0.4917 0.4918 0.039 Uiso 1 1 calc R
C13 C 0.06321(16) 0.48889(13) 0.59614(12) 0.0322(4) Uani 1 1 d .
H13 H 0.0036 0.4842 0.5695 0.043 Uiso 1 1 calc R
C14 C 0.03327(16) 0.49143(12) 0.68339(12) 0.0303(4) Uani 1 1 d .
C15 C -0.08511(18) 0.48567(15) 0.73373(15) 0.0431(5) Uani 1 1 d .
H15 H -0.1461 0.4794 0.7089 0.057 Uiso 1 1 calc R
C16 C -0.1100(2) 0.48918(17) 0.81820(16) 0.0550(7) Uani 1 1 d .
H16 H -0.1878 0.4846 0.8506 0.073 Uiso 1 1 calc R
C17 C -0.0200(2) 0.49952(17) 0.85642(15) 0.0546(6) Uani 1 1 d .
H17 H -0.0384 0.5026 0.9140 0.073 Uiso 1 1 calc R
C18 C 0.0950(2) 0.50528(15) 0.81031(13) 0.0431(5) Uani 1 1 d .
H18 H 0.1541 0.5123 0.8368 0.057 Uiso 1 1 calc R
C19 C 0.12517(16) 0.50059(12) 0.72261(11) 0.0295(4) Uani 1 1 d .
C20 C 0.24382(15) 0.50422(11) 0.67299(11) 0.0270(4) Uani 1 1 d .
H20 H 0.3044 0.5096 0.6984 0.036 Uiso 1 1 calc R
C21 C 0.4665(2) 0.66407(15) 0.67210(13) 0.0413(5) Uani 1 1 d .
C22 C 0.5051(2) 0.59273(15) 0.72434(15) 0.0465(5) Uani 1 1 d .
H22 H 0.5695 0.5574 0.7015 0.062 Uiso 1 1 calc R
C23 C 0.4480(2) 0.57605(15) 0.80745(15) 0.0479(6) Uani 1 1 d .
H23 H 0.4750 0.5297 0.8407 0.064 Uiso 1 1 calc R
C24 C 0.3497(2) 0.62684(16) 0.84413(14) 0.0467(5) Uani 1 1 d .
C25 C 0.2846(3) 0.60773(19) 0.92921(15) 0.0585(7) Uani 1 1 d .
H25 H 0.3080 0.5603 0.9632 0.078 Uiso 1 1 calc R
C26 C 0.1888(3) 0.6575(2) 0.96182(16) 0.0658(8) Uani 1 1 d .
H26 H 0.1465 0.6432 1.0175 0.088 Uiso 1 1 calc R
C27 C 0.1528(3) 0.7306(2) 0.91225(17) 0.0650(7) Uani 1 1 d .
H27 H 0.0874 0.7647 0.9355 0.086 Uiso 1 1 calc R
C28 C 0.2137(2) 0.75170(19) 0.82983(16) 0.0556(6) Uani 1 1 d .
H28 H 0.1896 0.8005 0.7977 0.074 Uiso 1 1 calc R
C29 C 0.3122(2) 0.70024(15) 0.79331(14) 0.0433(5) Uani 1 1 d .
C30 C 0.3742(2) 0.71709(15) 0.70739(13) 0.0422(5) Uani 1 1 d .
H30 H 0.3515 0.7655 0.6741 0.056 Uiso 1 1 calc R
C31 C 0.48848(18) 0.65070(13) 0.24920(12) 0.0331(4) Uani 1 1 d .
C32 C 0.40108(19) 0.64294(14) 0.20534(13) 0.0380(4) Uani 1 1 d .
H32 H 0.3218 0.6402 0.2348 0.051 Uiso 1 1 calc R
C33 C 0.4320(2) 0.63952(15) 0.12087(13) 0.0420(5) Uani 1 1 d .
H33 H 0.3731 0.6351 0.0936 0.056 Uiso 1 1 calc R
C34 C 0.5503(2) 0.64245(15) 0.07386(13) 0.0404(5) Uani 1 1 d .
C35 C 0.5863(3) 0.63654(17) -0.01396(14) 0.0538(6) Uani 1 1 d .
H35 H 0.5295 0.6301 -0.0426 0.071 Uiso 1 1 calc R
C36 C 0.7024(3) 0.64014(19) -0.05687(16) 0.0645(8) Uani 1 1 d .
H36 H 0.7244 0.6359 -0.1143 0.086 Uiso 1 1 calc R
C37 C 0.7883(3) 0.6502(2) -0.01500(17) 0.0618(7) Uani 1 1 d .
H37 H 0.8674 0.6531 -0.0449 0.082 Uiso 1 1 calc R
C38 C 0.7582(2) 0.65595(17) 0.06909(15) 0.0507(6) Uani 1 1 d .
H38 H 0.8170 0.6629 0.0958 0.067 Uiso 1 1 calc R
C39 C 0.63862(19) 0.65148(14) 0.11670(13) 0.0378(4) Uani 1 1 d .
C40 C 0.60474(18) 0.65538(13) 0.20436(12) 0.0355(4) Uani 1 1 d .
H40 H 0.6625 0.6613 0.2323 0.047 Uiso 1 1 calc R
C41 C 0.71464(17) 0.78537(13) 0.36265(14) 0.0365(4) Uani 1 1 d .
C42 C 0.6968(2) 0.87865(15) 0.34619(18) 0.0531(6) Uani 1 1 d .
H42 H 0.6349 0.9063 0.3819 0.071 Uiso 1 1 calc R
C43 C 0.7677(2) 0.92831(16) 0.2798(2) 0.0614(7) Uani 1 1 d .
H43 H 0.7535 0.9892 0.2707 0.082 Uiso 1 1 calc R
C44 C 0.8625(2) 0.88911(16) 0.22431(15) 0.0488(6) Uani 1 1 d .
C45 C 0.9395(3) 0.9385(2) 0.15475(19) 0.0709(8) Uani 1 1 d .
H45 H 0.9264 0.9993 0.1436 0.094 Uiso 1 1 calc R
C46 C 1.0313(3) 0.8993(2) 0.10448(18) 0.0786(10) Uani 1 1 d .
H46 H 1.0801 0.9328 0.0585 0.105 Uiso 1 1 calc R
C47 C 1.0535(3) 0.8085(2) 0.12112(18) 0.0727(9) Uani 1 1 d .
H47 H 1.1185 0.7823 0.0869 0.097 Uiso 1 1 calc R
C48 C 0.9810(2) 0.75746(19) 0.18705(16) 0.0562(6) Uani 1 1 d .
H48 H 0.9963 0.6968 0.1966 0.075 Uiso 1 1 calc R
C49 C 0.88307(19) 0.79632(15) 0.24082(14) 0.0400(5) Uani 1 1 d .
C50 C 0.80785(18) 0.74612(13) 0.31052(13) 0.0361(4) Uani 1 1 d .
H50 H 0.8218 0.6854 0.3212 0.048 Uiso 1 1 calc R
C51 C 0.1570(3) 0.85051(18) 0.3092(2) 0.0661(8) Uani 1 1 d .
H51A H 0.1450 0.8901 0.3521 0.088 Uiso 1 1 calc R
H51B H 0.0894 0.8563 0.2854 0.088 Uiso 1 1 calc R
C52 C 0.2668(3) 0.87313(19) 0.2428(2) 0.0728(9) Uani 1 1 d .
H52A H 0.2748 0.8373 0.1974 0.097 Uiso 1 1 calc R
H52B H 0.2650 0.9353 0.2200 0.097 Uiso 1 1 calc R
C53 C 0.0682(2) 0.7303(2) 0.4088(2) 0.0739(9) Uani 1 1 d .
H53A H 0.0485 0.7706 0.4504 0.111 Uiso 1 1 calc R
H53B H 0.0843 0.6722 0.4348 0.111 Uiso 1 1 calc R
H53C H 0.0032 0.7273 0.3843 0.111 Uiso 1 1 calc R
C54 C 0.4752(3) 0.8755(2) 0.2205(2) 0.0758(9) Uani 1 1 d .
H54A H 0.4817 0.8454 0.1721 0.114 Uiso 1 1 calc R
H54B H 0.5381 0.8558 0.2460 0.114 Uiso 1 1 calc R
H54C H 0.4805 0.9385 0.2034 0.114 Uiso 1 1 calc R
C55 C 0.7190(3) 0.88941(19) 0.61760(19) 0.0608(7) Uani 1 1 d .
H55A H 0.6959 0.8654 0.6766 0.081 Uiso 1 1 calc R
H55B H 0.7415 0.9508 0.6134 0.081 Uiso 1 1 calc R
C56 C 0.8194(3) 0.83710(17) 0.5719(2) 0.0680(8) Uani 1 1 d .
H56A H 0.8500 0.8670 0.5154 0.090 Uiso 1 1 calc R
H56B H 0.8822 0.8332 0.6004 0.090 Uiso 1 1 calc R
C57 C 0.5215(3) 0.9306(2) 0.6208(3) 0.0806(10) Uani 1 1 d .
H57A H 0.4887 0.9002 0.6760 0.121 Uiso 1 1 calc R
H57B H 0.4645 0.9330 0.5883 0.121 Uiso 1 1 calc R
H57C H 0.5418 0.9899 0.6252 0.121 Uiso 1 1 calc R
C58 C 0.8236(3) 0.6810(2) 0.6011(3) 0.1054(16) Uani 1 1 d .
H58A H 0.9081 0.6830 0.5894 0.158 Uiso 1 1 calc R
H58B H 0.8019 0.6317 0.5780 0.158 Uiso 1 1 calc R
H58C H 0.7900 0.6741 0.6609 0.158 Uiso 1 1 calc R
Li1 Li 0.3317(4) 0.7437(2) 0.3597(2) 0.0441(8) Uani 1 1 d .
Li2 Li 0.6329(4) 0.7645(3) 0.5393(3) 0.0564(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O3 Ce1 O1 90.62(5) . .
O3 Ce1 O5 71.35(6) . .
O1 Ce1 O5 100.41(5) . .
O3 Ce1 O4 154.88(5) . .
O1 Ce1 O4 72.55(5) . .
O5 Ce1 O4 93.01(6) . .
O3 Ce1 O2 93.25(5) . .
O1 Ce1 O2 94.17(5) . .
O5 Ce1 O2 158.74(5) . .
O4 Ce1 O2 106.17(5) . .
O3 Ce1 O2 99.07(5) . 2_666
O1 Ce1 O2 159.96(5) . 2_666
O5 Ce1 O2 99.31(5) . 2_666
O4 Ce1 O2 102.89(5) . 2_666
O2 Ce1 O2 67.95(5) . 2_666
O3 Ce1 Li1 122.35(8) . .
O1 Ce1 Li1 36.20(8) . .
O5 Ce1 Li1 93.67(8) . .
O4 Ce1 Li1 36.87(8) . .
O2 Ce1 Li1 107.15(8) . .
O2 Ce1 Li1 138.57(8) 2_666 .
O3 Ce1 Li2 35.35(10) . .
O1 Ce1 Li2 94.65(9) . .
O5 Ce1 Li2 36.11(10) . .
O4 Ce1 Li2 125.56(9) . .
O2 Ce1 Li2 127.77(9) . .
O2 Ce1 Li2 103.41(8) 2_666 .
Li1 Ce1 Li2 109.93(10) . .
C1 O1 Li1 120.37(16) . .
C1 O1 Ce1 141.30(12) . .
Li1 O1 Ce1 96.88(12) . .
C11 O2 Ce1 126.74(10) . .
C11 O2 Ce1 120.90(10) . 2_666
Ce1 O2 Ce1 112.05(5) . 2_666
C21 O3 Li2 124.3(2) . .
C21 O3 Ce1 136.46(13) . .
Li2 O3 Ce1 98.00(16) . .
C31 O4 Li1 111.54(16) . .
C31 O4 Ce1 150.68(13) . .
Li1 O4 Ce1 95.84(12) . .
C41 O5 Li2 120.08(18) . .
C41 O5 Ce1 142.74(14) . .
Li2 O5 Ce1 97.06(14) . .
C51 O6 C53 112.5(2) . .
C51 O6 Li1 108.76(19) . .
C53 O6 Li1 122.4(2) . .
C52 O7 C54 112.1(2) . .
C52 O7 Li1 108.4(2) . .
C54 O7 Li1 123.8(2) . .
C57 O8 C55 113.1(2) . .
C57 O8 Li2 127.4(2) . .
C55 O8 Li2 107.93(19) . .
C58 O9 C56 125.5(2) . .
C58 O9 Li2 123.9(2) . .
C56 O9 Li2 107.5(2) . .
O1 C1 C10 122.65(17) . .
O1 C1 C2 119.24(17) . .
C10 C1 C2 118.10(17) . .
C3 C2 C1 121.41(19) . .
C2 C3 C4 121.06(19) . .
C3 C4 C5 123.0(2) . .
C3 C4 C9 118.25(18) . .
C5 C4 C9 118.8(2) . .
C6 C5 C4 121.5(2) . .
C5 C6 C7 119.8(2) . .
C8 C7 C6 120.8(2) . .
C7 C8 C9 121.2(2) . .
C10 C9 C8 122.68(19) . .
C10 C9 C4 119.29(18) . .
C8 C9 C4 118.02(19) . .
C1 C10 C9 121.88(18) . .
O2 C11 C20 121.65(16) . .
O2 C11 C12 118.98(16) . .
C20 C11 C12 119.37(16) . .
C13 C12 C11 120.56(17) . .
C12 C13 C14 121.38(17) . .
C13 C14 C19 118.50(16) . .
C13 C14 C15 122.64(19) . .
C19 C14 C15 118.86(18) . .
C16 C15 C14 120.5(2) . .
C15 C16 C17 120.6(2) . .
C18 C17 C16 120.8(2) . .
C17 C18 C19 120.6(2) . .
C18 C19 C14 118.67(18) . .
C18 C19 C20 122.22(18) . .
C14 C19 C20 119.11(17) . .
C11 C20 C19 121.04(17) . .
O3 C21 C30 122.0(2) . .
O3 C21 C22 119.1(2) . .
C30 C21 C22 119.0(2) . .
C23 C22 C21 120.3(2) . .
C22 C23 C24 121.7(2) . .
C23 C24 C25 122.9(2) . .
C23 C24 C29 118.7(2) . .
C25 C24 C29 118.5(3) . .
C26 C25 C24 121.0(3) . .
C25 C26 C27 120.6(2) . .
C28 C27 C26 120.3(3) . .
C27 C28 C29 120.6(3) . .
C28 C29 C30 122.5(2) . .
C28 C29 C24 119.0(2) . .
C30 C29 C24 118.5(2) . .
C21 C30 C29 121.7(2) . .
O4 C31 C40 122.06(18) . .
O4 C31 C32 119.38(18) . .
C40 C31 C32 118.54(18) . .
O4 C31 Li1 41.16(11) . .
C40 C31 Li1 138.36(17) . .
C32 C31 Li1 89.84(15) . .
C33 C32 C31 120.8(2) . .
C32 C33 C34 121.7(2) . .
C33 C34 C39 118.04(18) . .
C33 C34 C35 123.4(2) . .
C39 C34 C35 118.6(2) . .
C36 C35 C34 121.1(2) . .
C35 C36 C37 120.1(2) . .
C38 C37 C36 120.9(3) . .
C37 C38 C39 121.1(2) . .
C40 C39 C38 122.5(2) . .
C40 C39 C34 119.37(19) . .
C38 C39 C34 118.2(2) . .
C31 C40 C39 121.45(19) . .
O5 C41 C50 122.61(18) . .
O5 C41 C42 119.0(2) . .
C50 C41 C42 118.4(2) . .
C43 C42 C41 121.6(2) . .
C42 C43 C44 121.0(2) . .
C43 C44 C45 122.9(3) . .
C43 C44 C49 118.1(2) . .
C45 C44 C49 118.9(3) . .
C46 C45 C44 121.3(3) . .
C45 C46 C47 120.2(3) . .
C48 C47 C46 120.9(3) . .
C47 C48 C49 120.5(3) . .
C50 C49 C48 122.0(2) . .
C50 C49 C44 119.7(2) . .
C48 C49 C44 118.2(2) . .
C41 C50 C49 121.11(19) . .
O6 C51 C52 107.0(2) . .
O6 C51 Li1 42.24(13) . .
C52 C51 Li1 75.09(17) . .
O7 C52 C51 107.6(2) . .
O8 C55 C56 108.0(2) . .
O9 C56 C55 110.8(3) . .
O9 C56 Li2 43.56(14) . .
C55 C56 Li2 78.03(18) . .
O1 Li1 O4 93.45(16) . .
O1 Li1 O6 109.4(2) . .
O4 Li1 O6 134.5(2) . .
O1 Li1 O7 129.1(2) . .
O4 Li1 O7 112.1(2) . .
O6 Li1 O7 83.55(15) . .
O1 Li1 C31 120.74(17) . .
O4 Li1 C31 27.30(8) . .
O6 Li1 C31 117.25(18) . .
O7 Li1 C31 91.56(16) . .
O1 Li1 C51 117.79(18) . .
O4 Li1 C51 147.4(2) . .
O6 Li1 C51 29.00(10) . .
O7 Li1 C51 55.97(12) . .
C31 Li1 C51 120.86(15) . .
O1 Li1 Ce1 46.93(9) . .
O4 Li1 Ce1 47.29(9) . .
O6 Li1 Ce1 145.07(19) . .
O7 Li1 Ce1 130.70(18) . .
C31 Li1 Ce1 74.24(9) . .
C51 Li1 Ce1 164.72(16) . .
O3 Li2 O5 93.33(19) . .
O3 Li2 O9 117.6(2) . .
O5 Li2 O9 113.7(3) . .
O3 Li2 O8 122.1(3) . .
O5 Li2 O8 128.0(2) . .
O9 Li2 O8 84.18(17) . .
O3 Li2 C56 138.4(2) . .
O5 Li2 C56 119.9(2) . .
O9 Li2 C56 28.93(10) . .
O8 Li2 C56 57.21(12) . .
O3 Li2 Ce1 46.65(10) . .
O5 Li2 Ce1 46.84(10) . .
O9 Li2 Ce1 132.1(2) . .
O8 Li2 Ce1 143.65(19) . .
C56 Li2 Ce1 158.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O3 2.3485(14) .
Ce1 O1 2.3492(13) .
Ce1 O5 2.3506(14) .
Ce1 O4 2.3582(14) .
Ce1 O2 2.4256(13) .
Ce1 O2 2.4374(12) 2_666
Ce1 Li1 3.193(3) .
Ce1 Li2 3.198(4) .
O1 C1 1.332(2) .
O1 Li1 1.899(4) .
O2 C11 1.352(2) .
O2 Ce1 2.4374(12) 2_666
O3 C21 1.344(3) .
O3 Li2 1.869(5) .
O4 C31 1.342(2) .
O4 Li1 1.926(4) .
O5 C41 1.334(2) .
O5 Li2 1.899(5) .
O6 C51 1.424(3) .
O6 C53 1.428(4) .
O6 Li1 1.975(4) .
O7 C52 1.427(3) .
O7 C54 1.438(4) .
O7 Li1 1.994(4) .
O8 C57 1.411(3) .
O8 C55 1.415(3) .
O8 Li2 2.023(5) .
O9 C58 1.275(4) .
O9 C56 1.373(3) .
O9 Li2 1.957(4) .
C1 C10 1.374(3) .
C1 C2 1.420(3) .
C2 C3 1.365(3) .
C3 C4 1.412(3) .
C4 C5 1.414(3) .
C4 C9 1.419(3) .
C5 C6 1.357(4) .
C6 C7 1.397(4) .
C7 C8 1.359(3) .
C8 C9 1.417(3) .
C9 C10 1.413(3) .
C11 C20 1.367(3) .
C11 C12 1.415(3) .
C12 C13 1.364(3) .
C13 C14 1.404(3) .
C14 C19 1.420(3) .
C14 C15 1.421(3) .
C15 C16 1.363(3) .
C16 C17 1.393(4) .
C17 C18 1.366(3) .
C18 C19 1.416(3) .
C19 C20 1.419(2) .
C21 C30 1.368(3) .
C21 C22 1.426(3) .
C22 C23 1.362(3) .
C23 C24 1.401(4) .
C24 C25 1.417(3) .
C24 C29 1.428(3) .
C25 C26 1.353(4) .
C26 C27 1.406(4) .
C27 C28 1.370(4) .
C28 C29 1.408(4) .
C29 C30 1.416(3) .
C31 C40 1.372(3) .
C31 C32 1.423(3) .
C31 Li1 2.722(4) .
C32 C33 1.361(3) .
C33 C34 1.402(3) .
C34 C39 1.424(3) .
C34 C35 1.422(3) .
C35 C36 1.362(4) .
C36 C37 1.391(4) .
C37 C38 1.361(4) .
C38 C39 1.418(3) .
C39 C40 1.413(3) .
C41 C50 1.370(3) .
C41 C42 1.421(3) .
C42 C43 1.354(4) .
C43 C44 1.408(4) .
C44 C45 1.414(4) .
C44 C49 1.419(3) .
C45 C46 1.344(5) .
C46 C47 1.393(5) .
C47 C48 1.368(4) .
C48 C49 1.414(3) .
C49 C50 1.412(3) .
C51 C52 1.480(5) .
C51 Li1 2.782(4) .
C55 C56 1.481(4) .
C56 Li2 2.708(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.017 0.972 0.464 6 0 ' '
2 0.500 0.000 0.000 390 77 ' '
3 0.979 0.034 0.544 6 0 ' '
