#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022787.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_7022787
loop_
_publ_author_name
'Crozier, Alan R.'
'Schädle, Christoph'
'Maichle-Mössmer, Cäcilia'
'Törnroos, Karl W'
'Anwander, Reiner'
_publ_section_title
;
 Synthesis and grafting of CAN-derived tetravalent cerium alkoxide
 silylamide precursors onto mesoporous silica MCM-41.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5491
_journal_page_last               5499
_journal_paper_doi               10.1039/c3dt33005b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H70 Ce2 Li2 O10, (C4 H8 O2)'
_chemical_formula_sum            'C34 H78 Ce2 Li2 O12'
_chemical_formula_weight         973.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9892(5)
_cell_length_b                   16.7465(5)
_cell_length_c                   15.0041(5)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.482
_cell_measurement_theta_min      3.024
_cell_volume                     4682.2(2)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II SMART'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51695
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+70.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                4948
_reflns_number_total             5164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33005b.txt
_cod_data_source_block           Compound4
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022787
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ce1 Ce 0.293577(15) 0.187230(19) 0.41299(2) 0.02269(10) Uani 1 1 d U . .
O1 O 0.19697(19) 0.2777(2) 0.4274(2) 0.0237(8) Uani 1 1 d U . .
O2 O 0.3832(2) 0.2776(3) 0.4439(3) 0.0300(9) Uani 1 1 d U . .
O3 O 0.2732(3) 0.2028(3) 0.2718(3) 0.0430(11) Uani 1 1 d U . .
O4 O 0.3612(2) 0.0887(3) 0.4201(3) 0.0385(10) Uani 1 1 d U . .
O5 O 0.2010(2) 0.1075(3) 0.4228(3) 0.0409(11) Uani 1 1 d U . .
O6 O 0.0483(3) 0.1593(4) 0.3319(3) 0.0614(17) Uani 1 1 d U . .
C11 C 0.1688(3) 0.3296(4) 0.3518(4) 0.0352(13) Uani 1 1 d U . .
H11 H 0.1639 0.2974 0.2948 0.042 Uiso 1 1 calc R . .
C12 C 0.0946(3) 0.3600(4) 0.3590(4) 0.0402(15) Uani 1 1 d U . .
H11A H 0.0642 0.3148 0.3689 0.060 Uiso 1 1 calc R . .
H11B H 0.0731 0.3875 0.3026 0.060 Uiso 1 1 calc R . .
H11C H 0.0987 0.3972 0.4101 0.060 Uiso 1 1 calc R . .
C13 C 0.2202(4) 0.3970(5) 0.3455(6) 0.058(2) Uani 1 1 d U . .
H11D H 0.2225 0.4326 0.3978 0.086 Uiso 1 1 calc R . .
H11E H 0.2036 0.4271 0.2894 0.086 Uiso 1 1 calc R . .
H11F H 0.2681 0.3752 0.3451 0.086 Uiso 1 1 calc R . .
C21 C 0.4388(5) 0.2877(5) 0.3965(8) 0.0794(18) Uani 1 1 d DU . .
H21 H 0.4212 0.2577 0.3389 0.095 Uiso 1 1 calc R . .
C22 C 0.5050(5) 0.2451(6) 0.4359(8) 0.0794(18) Uani 1 1 d U . .
H22A H 0.5235 0.2654 0.4972 0.119 Uiso 1 1 calc R . .
H22B H 0.5409 0.2536 0.3978 0.119 Uiso 1 1 calc R . .
H22C H 0.4949 0.1879 0.4389 0.119 Uiso 1 1 calc R . .
C23 C 0.4454(5) 0.3714(5) 0.3635(8) 0.0794(18) Uani 1 1 d DU . .
H23A H 0.3982 0.3904 0.3325 0.119 Uiso 1 1 calc R . .
H23B H 0.4788 0.3722 0.3212 0.119 Uiso 1 1 calc R . .
H23C H 0.4636 0.4062 0.4153 0.119 Uiso 1 1 calc R . .
C31 C 0.2849(9) 0.2176(9) 0.1784(11) 0.050(4) Uani 0.572(13) 1 d PDU A 1
H31 H 0.3168 0.2648 0.1767 0.060 Uiso 0.572(13) 1 calc PR A 1
C32 C 0.2111(9) 0.2329(14) 0.1234(9) 0.085(7) Uani 0.572(13) 1 d PU A 1
H32A H 0.2147 0.2443 0.0603 0.128 Uiso 0.572(13) 1 calc PR A 1
H32B H 0.1896 0.2787 0.1487 0.128 Uiso 0.572(13) 1 calc PR A 1
H32C H 0.1810 0.1856 0.1252 0.128 Uiso 0.572(13) 1 calc PR A 1
C33 C 0.3168(10) 0.1439(10) 0.1455(10) 0.072(5) Uani 0.572(13) 1 d PDU A 1
H33A H 0.2855 0.0981 0.1499 0.108 Uiso 0.572(13) 1 calc PR A 1
H33B H 0.3643 0.1342 0.1829 0.108 Uiso 0.572(13) 1 calc PR A 1
H33C H 0.3214 0.1513 0.0821 0.108 Uiso 0.572(13) 1 calc PR A 1
C31A C 0.2601(14) 0.2028(13) 0.1820(14) 0.066(7) Uani 0.428(13) 1 d PDU A 2
H31A H 0.2151 0.2354 0.1729 0.079 Uiso 0.428(13) 1 calc PR A 2
C32A C 0.2299(13) 0.1327(12) 0.1250(12) 0.062(6) Uani 0.428(13) 1 d PDU A 2
H32D H 0.2478 0.0831 0.1559 0.093 Uiso 0.428(13) 1 calc PR A 2
H32E H 0.2447 0.1354 0.0660 0.093 Uiso 0.428(13) 1 calc PR A 2
H32F H 0.1774 0.1337 0.1159 0.093 Uiso 0.428(13) 1 calc PR A 2
C33A C 0.3060(14) 0.2625(15) 0.1452(13) 0.083(8) Uani 0.428(13) 1 d PDU A 2
H33D H 0.3549 0.2415 0.1513 0.124 Uiso 0.428(13) 1 calc PR A 2
H33E H 0.3071 0.3125 0.1793 0.124 Uiso 0.428(13) 1 calc PR A 2
H33F H 0.2860 0.2724 0.0809 0.124 Uiso 0.428(13) 1 calc PR A 2
C41 C 0.4155(4) 0.0313(5) 0.4178(6) 0.068(2) Uani 1 1 d DU A .
H41 H 0.4570 0.0474 0.4663 0.081 Uiso 1 1 calc R B 1
C42 C 0.4418(5) 0.0355(6) 0.3311(7) 0.079(2) Uani 1 1 d U . .
H42A H 0.4029 0.0207 0.2808 0.119 Uiso 1 1 calc R A .
H42B H 0.4821 -0.0014 0.3332 0.119 Uiso 1 1 calc R . .
H42C H 0.4576 0.0901 0.3218 0.119 Uiso 1 1 calc R . .
C43 C 0.3795(14) -0.0463(14) 0.458(2) 0.079(2) Uani 0.43(3) 1 d PU A 1
H43A H 0.3655 -0.0322 0.5152 0.119 Uiso 0.43(3) 1 calc PR A 1
H43B H 0.4144 -0.0901 0.4679 0.119 Uiso 0.43(3) 1 calc PR A 1
H43C H 0.3370 -0.0633 0.4139 0.119 Uiso 0.43(3) 1 calc PR A 1
C43A C 0.3917(9) -0.0541(6) 0.4185(18) 0.079(2) Uani 0.57(3) 1 d PDU A 2
H43D H 0.3733 -0.0645 0.4741 0.119 Uiso 0.57(3) 1 calc PR A 2
H43E H 0.4325 -0.0894 0.4164 0.119 Uiso 0.57(3) 1 calc PR A 2
H43F H 0.3537 -0.0641 0.3655 0.119 Uiso 0.57(3) 1 calc PR A 2
C51 C 0.1970(5) 0.0234(5) 0.4266(7) 0.067(2) Uani 1 1 d DU A .
H51A H 0.2362 -0.0027 0.4710 0.080 Uiso 0.40(3) 1 calc PR C 1
H51B H 0.2454 0.0061 0.4598 0.080 Uiso 0.60(3) 1 calc PR C 2
C52 C 0.1970(16) 0.0034(18) 0.318(2) 0.067(2) Uani 0.40(3) 1 d PU A 1
H52A H 0.1652 0.0409 0.2792 0.100 Uiso 0.40(3) 1 calc PR C 1
H52B H 0.1800 -0.0513 0.3040 0.100 Uiso 0.40(3) 1 calc PR C 1
H52C H 0.2459 0.0088 0.3063 0.100 Uiso 0.40(3) 1 calc PR C 1
C53 C 0.1202(12) 0.0030(14) 0.439(2) 0.053(5) Uani 0.40(3) 1 d PU A 1
H53A H 0.1122 0.0246 0.4965 0.080 Uiso 0.40(3) 1 calc PR C 1
H53B H 0.1141 -0.0551 0.4382 0.080 Uiso 0.40(3) 1 calc PR C 1
H53C H 0.0855 0.0265 0.3887 0.080 Uiso 0.40(3) 1 calc PR C 1
C52A C 0.1861(10) -0.0201(12) 0.3376(10) 0.067(2) Uani 0.60(3) 1 d PDU A 2
H52D H 0.1353 -0.0181 0.3087 0.100 Uiso 0.60(3) 1 calc PR C 2
H52E H 0.2011 -0.0758 0.3481 0.100 Uiso 0.60(3) 1 calc PR C 2
H52F H 0.2149 0.0053 0.2979 0.100 Uiso 0.60(3) 1 calc PR C 2
C53A C 0.1434(12) -0.0057(10) 0.4869(18) 0.064(5) Uani 0.60(3) 1 d PU A 2
H53D H 0.1576 0.0163 0.5482 0.096 Uiso 0.60(3) 1 calc PR C 2
H53E H 0.1443 -0.0642 0.4900 0.096 Uiso 0.60(3) 1 calc PR C 2
H53F H 0.0949 0.0124 0.4603 0.096 Uiso 0.60(3) 1 calc PR C 2
C101 C -0.0317(6) 0.1906(10) 0.3190(8) 0.039(4) Uani 0.503(17) 1 d PU A 1
H10A H -0.0536 0.1683 0.3685 0.047 Uiso 0.503(17) 1 calc PR A 1
H10B H -0.0305 0.2494 0.3260 0.047 Uiso 0.503(17) 1 calc PR A 1
C102 C -0.0641(7) 0.1770(12) 0.2585(10) 0.034(3) Uani 0.503(17) 1 d PU . 1
H10C H -0.0987 0.2217 0.2476 0.041 Uiso 0.503(17) 1 calc PR A 1
H10D H -0.0919 0.1302 0.2724 0.041 Uiso 0.503(17) 1 calc PR A 1
C10A C -0.0211(7) 0.1241(10) 0.3240(9) 0.038(3) Uani 0.497(17) 1 d PU . 2
H10E H -0.0138 0.0657 0.3297 0.046 Uiso 0.497(17) 1 calc PR A 2
H10F H -0.0401 0.1413 0.3780 0.046 Uiso 0.497(17) 1 calc PR A 2
C10B C 0.0748(8) 0.1364(13) 0.2499(10) 0.038(3) Uani 0.497(17) 1 d PU . 2
H10G H 0.1070 0.1788 0.2354 0.046 Uiso 0.497(17) 1 calc PR A 2
H10H H 0.1034 0.0868 0.2625 0.046 Uiso 0.497(17) 1 calc PR A 2
Li1 Li 0.1295(5) 0.1813(7) 0.4422(7) 0.0351(19) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O4 Ce1 O3 98.20(18) . .
O4 Ce1 O5 90.49(18) . .
O3 Ce1 O5 98.40(19) . .
O4 Ce1 O2 95.03(17) . .
O3 Ce1 O2 96.30(18) . .
O5 Ce1 O2 163.40(15) . .
O4 Ce1 O1 164.26(17) . .
O3 Ce1 O1 90.93(15) . .
O5 Ce1 O1 75.44(15) . .
O2 Ce1 O1 96.69(14) . .
O4 Ce1 O1 102.29(15) . 7_556
O3 Ce1 O1 158.01(16) . 7_556
O5 Ce1 O1 89.39(15) . 7_556
O2 Ce1 O1 74.14(14) . 7_556
O1 Ce1 O1 71.07(13) . 7_556
O4 Ce1 Li1 124.8(3) . .
O3 Ce1 Li1 98.4(2) . .
O5 Ce1 Li1 35.0(2) . .
O2 Ce1 Li1 134.5(2) . .
O1 Ce1 Li1 40.5(2) . .
O1 Ce1 Li1 76.4(2) 7_556 .
O4 Ce1 Li1 108.1(2) . 7_556
O3 Ce1 Li1 124.5(3) . 7_556
O5 Ce1 Li1 128.4(2) . 7_556
O2 Ce1 Li1 35.1(2) . 7_556
O1 Ce1 Li1 76.5(2) . 7_556
O1 Ce1 Li1 40.4(2) 7_556 7_556
Li1 Ce1 Li1 104.6(2) . 7_556
O4 Ce1 Ce1 136.08(13) . 7_556
O3 Ce1 Ce1 125.58(13) . 7_556
O5 Ce1 Ce1 80.77(11) . 7_556
O2 Ce1 Ce1 84.42(10) . 7_556
O1 Ce1 Ce1 35.70(8) . 7_556
O1 Ce1 Ce1 35.37(8) 7_556 7_556
Li1 Ce1 Ce1 52.38(19) . 7_556
Li1 Ce1 Ce1 52.21(18) 7_556 7_556
C11 O1 Li1 113.8(4) . .
C11 O1 Ce1 118.6(3) . .
Li1 O1 Ce1 91.0(3) . .
C11 O1 Ce1 124.8(3) . 7_556
Li1 O1 Ce1 90.7(3) . 7_556
Ce1 O1 Ce1 108.93(13) . 7_556
C21 O2 Li1 130.9(7) . 7_556
C21 O2 Ce1 126.4(6) . .
Li1 O2 Ce1 101.9(4) 7_556 .
C31A O3 Ce1 172.8(10) . .
C31 O3 Ce1 160.9(7) . .
C41 O4 Ce1 169.4(5) . .
C51 O5 Li1 126.7(6) . .
C51 O5 Ce1 130.4(5) . .
Li1 O5 Ce1 102.5(4) . .
C10A O6 C10B 106.4(9) . .
C10A O6 C102 110.7(8) . 2
C10A O6 C101 43.7(8) . .
C10B O6 C101 117.4(8) . .
C102 O6 C101 100.4(8) 2 .
C10A O6 Li1 132.4(7) . .
C10B O6 Li1 113.3(7) . .
C102 O6 Li1 116.7(7) 2 .
C101 O6 Li1 126.1(7) . .
O1 C11 C13 110.7(5) . .
O1 C11 C12 110.7(5) . .
C13 C11 C12 112.0(6) . .
O1 C11 H11 107.8 . .
C13 C11 H11 107.8 . .
C12 C11 H11 107.8 . .
C11 C12 H11A 109.5 . .
C11 C12 H11B 109.5 . .
H11A C12 H11B 109.5 . .
C11 C12 H11C 109.5 . .
H11A C12 H11C 109.5 . .
H11B C12 H11C 109.5 . .
C11 C13 H11D 109.5 . .
C11 C13 H11E 109.5 . .
H11D C13 H11E 109.5 . .
C11 C13 H11F 109.5 . .
H11D C13 H11F 109.5 . .
H11E C13 H11F 109.5 . .
O2 C21 C22 114.2(8) . .
O2 C21 C23 113.8(7) . .
C22 C21 C23 117.9(8) . .
O2 C21 H21 102.7 . .
C22 C21 H21 102.7 . .
C23 C21 H21 102.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 C31 C33 108.5(11) . .
O3 C31 C32 104.7(11) . .
C33 C31 C32 110.6(15) . .
O3 C31 H31 110.9 . .
C33 C31 H31 110.9 . .
C32 C31 H31 110.9 . .
O3 C31A C32A 123.9(16) . .
O3 C31A C33A 111.5(14) . .
C32A C31A C33A 119.8(17) . .
O3 C31A H31A 97.3 . .
C32A C31A H31A 97.3 . .
C33A C31A H31A 97.3 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
O4 C41 C42 111.0(7) . .
O4 C41 C43A 115.1(9) . .
C42 C41 C43A 101.8(12) . .
O4 C41 C43 100.0(11) . .
C42 C41 C43 126.5(13) . .
C43A C41 C43 24.7(9) . .
O4 C41 H41 106.0 . .
C42 C41 H41 106.0 . .
C43A C41 H41 116.7 . .
C43 C41 H41 106.0 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
C41 C43A H43D 109.5 . .
C41 C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C41 C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
O5 C51 C52A 116.6(11) . .
O5 C51 C53 106.6(11) . .
C52A C51 C53 91.4(13) . .
O5 C51 C53A 112.4(8) . .
C52A C51 C53A 111.7(10) . .
C53 C51 C53A 29.3(9) . .
O5 C51 C52 98.7(13) . .
C52A C51 C52 19.3(9) . .
C53 C51 C52 104.4(15) . .
C53A C51 C52 128.8(12) . .
O5 C51 H51A 115.1 . .
C52A C51 H51A 109.8 . .
C53 C51 H51A 115.1 . .
C53A C51 H51A 87.8 . .
C52 C51 H51A 115.1 . .
O5 C51 H51B 105.0 . .
C52A C51 H51B 105.0 . .
C53 C51 H51B 132.5 . .
C53A C51 H51B 105.0 . .
C52 C51 H51B 104.8 . .
H51A C51 H51B 17.4 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
C51 C52A H52D 109.5 . .
C51 C52A H52E 109.5 . .
H52D C52A H52E 109.5 . .
C51 C52A H52F 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
C51 C53A H53D 109.5 . .
C51 C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
C51 C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
C102 C101 O6 115.7(14) . .
C102 C101 H10A 108.3 . .
O6 C101 H10A 108.3 . .
C102 C101 H10B 108.3 . .
O6 C101 H10B 108.3 . .
H10A C101 H10B 107.4 . .
C101 C102 O6 132.1(14) . 2
C101 C102 H10C 104.2 . .
O6 C102 H10C 104.2 2 .
C101 C102 H10D 104.2 . .
O6 C102 H10D 104.2 2 .
H10C C102 H10D 105.5 . .
C10B C10A O6 122.4(12) 2 .
C10B C10A H10E 106.7 2 .
O6 C10A H10E 106.7 . .
C10B C10A H10F 106.7 2 .
O6 C10A H10F 106.7 . .
H10E C10A H10F 106.6 . .
C10A C10B O6 113.4(12) 2 .
C10A C10B H10G 108.9 2 .
O6 C10B H10G 108.9 . .
C10A C10B H10H 108.9 2 .
O6 C10B H10H 108.9 . .
H10G C10B H10H 107.7 . .
O5 Li1 O2 126.3(6) . 7_556
O5 Li1 O6 101.9(5) . .
O2 Li1 O6 125.5(5) 7_556 .
O5 Li1 O1 90.9(4) . .
O2 Li1 O1 90.1(5) 7_556 .
O6 Li1 O1 115.4(6) . .
O5 Li1 Ce1 42.5(2) . .
O2 Li1 Ce1 113.8(4) 7_556 .
O6 Li1 Ce1 119.2(4) . .
O1 Li1 Ce1 48.5(2) . .
O5 Li1 Ce1 107.6(4) . 7_556
O2 Li1 Ce1 43.0(3) 7_556 7_556
O6 Li1 Ce1 146.1(6) . 7_556
O1 Li1 Ce1 48.9(2) . 7_556
Ce1 Li1 Ce1 75.4(2) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O4 2.080(4) .
Ce1 O3 2.095(4) .
Ce1 O5 2.234(4) .
Ce1 O2 2.257(4) .
Ce1 O1 2.420(4) .
Ce1 O1 2.439(4) 7_556
Ce1 Li1 3.230(10) .
Ce1 Li1 3.237(11) 7_556
Ce1 Ce1 3.9547(6) 7_556
O1 C11 1.448(7) .
O1 Li1 2.098(12) .
O1 Ce1 2.439(4) 7_556
O2 C21 1.392(9) .
O2 Li1 1.901(11) 7_556
O3 C31A 1.32(2) .
O3 C31 1.483(16) .
O4 C41 1.416(8) .
O5 C51 1.412(9) .
O5 Li1 1.899(12) .
O6 C10A 1.429(13) .
O6 C10B 1.466(16) .
O6 C102 1.475(16) 2
O6 C101 1.584(14) .
O6 Li1 2.066(11) .
C11 C13 1.507(11) .
C11 C12 1.521(8) .
C11 H11 1.0000 .
C12 H11A 0.9800 .
C12 H11B 0.9800 .
C12 H11C 0.9800 .
C13 H11D 0.9800 .
C13 H11E 0.9800 .
C13 H11F 0.9800 .
C21 C22 1.468(13) .
C21 C23 1.4996(10) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C31 C33 1.4998(10) .
C31 C32 1.50(2) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C31A C32A 1.4998(10) .
C31A C33A 1.4999(10) .
C31A H31A 1.0000 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C41 C42 1.482(14) .
C41 C43A 1.4997(10) .
C41 C43 1.63(3) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C51 C52A 1.4998(10) .
C51 C53 1.54(2) .
C51 C53A 1.564(18) .
C51 C52 1.67(3) .
C51 H51A 1.0000 .
C51 H51B 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C52A H52D 0.9800 .
C52A H52E 0.9800 .
C52A H52F 0.9800 .
C53A H53D 0.9800 .
C53A H53E 0.9800 .
C53A H53F 0.9800 .
C101 C102 1.019(19) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 O6 1.475(16) 2
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C10A C10B 1.370(19) 2
C10A H10E 0.9900 .
C10A H10F 0.9900 .
C10B C10A 1.370(19) 2
C10B H10G 0.9900 .
C10B H10H 0.9900 .
Li1 O2 1.901(11) 7_556
Li1 Ce1 3.237(11) 7_556
