# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1442465'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H76 Ce Li2 O11'
_chemical_formula_weight         1367.41

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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'

_cell_length_a                   15.7715(13)
_cell_length_b                   12.9851(11)
_cell_length_c                   32.521(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.852(5)
_cell_angle_gamma                90.00
_cell_volume                     6597.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    143(1)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.46
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10

_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            152011
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.52
_reflns_number_total             15194
_reflns_number_gt                12916
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+9.3031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15194
_refine_ls_number_parameters     822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000

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 0.693423(8) 0.258342(10) 0.630695(4) 0.02201(5) Uani 1 1 d . . .
O1 O 0.72398(12) 0.09064(13) 0.64562(5) 0.0258(4) Uani 1 1 d . . .
O2 O 0.69293(12) 0.19362(14) 0.56829(5) 0.0287(4) Uani 1 1 d . . .
O3 O 0.82587(11) 0.24998(12) 0.66804(6) 0.0244(4) Uani 1 1 d . . .
O4 O 0.74849(11) 0.40878(13) 0.60994(6) 0.0260(4) Uani 1 1 d . . .
O5 O 0.63376(11) 0.27892(14) 0.68662(5) 0.0272(4) Uani 1 1 d . . .
O6 O 0.57989(11) 0.35906(13) 0.60386(5) 0.0249(4) Uani 1 1 d . . .
O7 O 0.85337(14) 0.01435(17) 0.71680(7) 0.0439(5) Uani 1 1 d . . .
O8 O 0.93108(14) 0.07721(15) 0.63313(7) 0.0410(5) Uani 1 1 d . . .
O9 O 0.62097(12) 0.47578(14) 0.52221(5) 0.0301(4) Uani 1 1 d . . .
O10 O 0.63581(14) 0.60458(15) 0.60626(6) 0.0383(5) Uani 1 1 d . . .
O11 O 1.0333(5) -0.2852(6) 0.5932(3) 0.198(3) Uiso 1 1 d . . .
C1 C 0.65051(16) 0.03972(18) 0.63257(7) 0.0233(5) Uani 1 1 d . . .
C2 C 0.58857(18) 0.0327(2) 0.66018(8) 0.0288(5) Uani 1 1 d . . .
H2 H 0.6007 0.0596 0.6868 0.038 Uiso 1 1 calc R . .
C3 C 0.51167(19) -0.0128(2) 0.64804(8) 0.0330(6) Uani 1 1 d . . .
H3 H 0.4719 -0.0171 0.6666 0.044 Uiso 1 1 calc R . .
C4 C 0.49114(17) -0.05381(19) 0.60781(8) 0.0268(5) Uani 1 1 d . . .
C5 C 0.41054(18) -0.0999(2) 0.59470(9) 0.0350(6) Uani 1 1 d . . .
H5 H 0.3710 -0.1055 0.6133 0.047 Uiso 1 1 calc R . .
C6 C 0.38993(18) -0.1360(2) 0.55544(10) 0.0358(6) Uani 1 1 d . . .
H6 H 0.3368 -0.1662 0.5473 0.048 Uiso 1 1 calc R . .
C7 C 0.44958(18) -0.1273(2) 0.52699(8) 0.0305(6) Uani 1 1 d . . .
H7 H 0.4350 -0.1505 0.4999 0.041 Uiso 1 1 calc R . .
C8 C 0.52851(17) -0.08542(19) 0.53883(8) 0.0267(5) Uani 1 1 d . . .
H8 H 0.5672 -0.0815 0.5197 0.036 Uiso 1 1 calc R . .
C9 C 0.55288(16) -0.04768(17) 0.57964(7) 0.0221(5) Uani 1 1 d . . .
C10 C 0.63421(15) -0.00060(18) 0.59274(7) 0.0214(5) Uani 1 1 d . . .
C11 C 0.69937(15) 0.01023(19) 0.56414(7) 0.0236(5) Uani 1 1 d . . .
C12 C 0.73965(16) -0.0778(2) 0.54869(8) 0.0288(5) Uani 1 1 d . . .
C13 C 0.72588(19) -0.1790(2) 0.56292(10) 0.0378(7) Uani 1 1 d . . .
H13 H 0.6875 -0.1891 0.5819 0.050 Uiso 1 1 calc R . .
C14 C 0.7679(2) -0.2619(3) 0.54937(14) 0.0548(10) Uani 1 1 d . . .
H14 H 0.7586 -0.3273 0.5596 0.073 Uiso 1 1 calc R . .
C15 C 0.8248(3) -0.2488(3) 0.52013(16) 0.0679(13) Uani 1 1 d . . .
H15 H 0.8527 -0.3055 0.5107 0.090 Uiso 1 1 calc R . .
C16 C 0.8391(2) -0.1531(3) 0.50555(12) 0.0571(10) Uani 1 1 d . . .
H16 H 0.8764 -0.1454 0.4859 0.076 Uiso 1 1 calc R . .
C17 C 0.79865(19) -0.0649(3) 0.51952(9) 0.0387(7) Uani 1 1 d . . .
C18 C 0.81736(19) 0.0359(3) 0.50732(9) 0.0415(7) Uani 1 1 d . . .
H18 H 0.8539 0.0453 0.4875 0.055 Uiso 1 1 calc R . .
C19 C 0.78326(18) 0.1190(2) 0.52382(8) 0.0340(6) Uani 1 1 d . . .
H19 H 0.7986 0.1846 0.5160 0.045 Uiso 1 1 calc R . .
C20 C 0.72417(16) 0.1082(2) 0.55297(7) 0.0259(5) Uani 1 1 d . . .
C21 C 0.85228(15) 0.33061(19) 0.69276(8) 0.0230(5) Uani 1 1 d . . .
C22 C 0.84383(17) 0.3243(2) 0.73563(8) 0.0291(5) Uani 1 1 d . . .
H22 H 0.8211 0.2650 0.7459 0.039 Uiso 1 1 calc R . .
C23 C 0.86841(18) 0.4033(2) 0.76191(8) 0.0320(6) Uani 1 1 d . . .
H23 H 0.8627 0.3971 0.7899 0.043 Uiso 1 1 calc R . .
C24 C 0.90258(16) 0.4950(2) 0.74727(8) 0.0293(5) Uani 1 1 d . . .
C25 C 0.93011(19) 0.5775(2) 0.77427(9) 0.0379(6) Uani 1 1 d . . .
H25 H 0.9236 0.5729 0.8022 0.050 Uiso 1 1 calc R . .
C26 C 0.9660(2) 0.6637(2) 0.76000(11) 0.0429(7) Uani 1 1 d . . .
H26 H 0.9851 0.7165 0.7783 0.057 Uiso 1 1 calc R . .
C27 C 0.97407(19) 0.6724(2) 0.71774(11) 0.0401(7) Uani 1 1 d . . .
H27 H 0.9981 0.7315 0.7081 0.053 Uiso 1 1 calc R . .
C28 C 0.94678(17) 0.5945(2) 0.69044(9) 0.0321(6) Uani 1 1 d . . .
H28 H 0.9514 0.6025 0.6624 0.043 Uiso 1 1 calc R . .
C29 C 0.91167(15) 0.50240(19) 0.70426(8) 0.0251(5) Uani 1 1 d . . .
C30 C 0.88674(15) 0.41788(18) 0.67704(8) 0.0230(5) Uani 1 1 d . . .
C31 C 0.89907(16) 0.42220(18) 0.63243(8) 0.0236(5) Uani 1 1 d . . .
C32 C 0.98390(16) 0.4224(2) 0.62103(8) 0.0278(5) Uani 1 1 d . . .
C33 C 1.05817(17) 0.4135(2) 0.65115(9) 0.0337(6) Uani 1 1 d . . .
H33 H 1.0522 0.4128 0.6792 0.045 Uiso 1 1 calc R . .
C34 C 1.13802(19) 0.4059(3) 0.63953(11) 0.0459(8) Uani 1 1 d . . .
H34 H 1.1854 0.3988 0.6598 0.061 Uiso 1 1 calc R . .
C35 C 1.1493(2) 0.4085(3) 0.59790(12) 0.0550(9) Uani 1 1 d . . .
H35 H 1.2040 0.4030 0.5904 0.073 Uiso 1 1 calc R . .
C36 C 1.0800(2) 0.4193(3) 0.56803(11) 0.0503(8) Uani 1 1 d . . .
H36 H 1.0881 0.4229 0.5403 0.067 Uiso 1 1 calc R . .
C37 C 0.99567(19) 0.4251(2) 0.57869(9) 0.0351(6) Uani 1 1 d . . .
C38 C 0.9222(2) 0.4300(3) 0.54818(9) 0.0412(7) Uani 1 1 d . . .
H38 H 0.9290 0.4357 0.5203 0.055 Uiso 1 1 calc R . .
C39 C 0.84228(19) 0.4265(2) 0.55915(9) 0.0350(6) Uani 1 1 d . . .
H39 H 0.7951 0.4287 0.5386 0.047 Uiso 1 1 calc R . .
C40 C 0.82936(16) 0.41935(19) 0.60141(8) 0.0251(5) Uani 1 1 d . . .
C41 C 0.58475(16) 0.35423(19) 0.69877(7) 0.0246(5) Uani 1 1 d . . .
C42 C 0.61791(18) 0.4144(2) 0.73385(8) 0.0316(6) Uani 1 1 d . . .
H42 H 0.6713 0.3984 0.7483 0.042 Uiso 1 1 calc R . .
C43 C 0.5731(2) 0.4949(2) 0.74668(8) 0.0352(6) Uani 1 1 d . . .
H43 H 0.5958 0.5324 0.7700 0.047 Uiso 1 1 calc R . .
C44 C 0.49261(19) 0.5221(2) 0.72514(8) 0.0310(6) Uani 1 1 d . . .
C45 C 0.4477(2) 0.6108(2) 0.73592(10) 0.0410(7) Uani 1 1 d . . .
H45 H 0.4704 0.6499 0.7588 0.055 Uiso 1 1 calc R . .
C46 C 0.3724(2) 0.6397(2) 0.71357(12) 0.0484(8) Uani 1 1 d . . .
H46 H 0.3441 0.6982 0.7211 0.064 Uiso 1 1 calc R . .
C47 C 0.3373(2) 0.5808(2) 0.67893(11) 0.0451(7) Uani 1 1 d . . .
H47 H 0.2860 0.6010 0.6635 0.060 Uiso 1 1 calc R . .
C48 C 0.37828(19) 0.4938(2) 0.66780(9) 0.0343(6) Uani 1 1 d . . .
H48 H 0.3537 0.4552 0.6452 0.046 Uiso 1 1 calc R . .
C49 C 0.45736(17) 0.46182(19) 0.69017(8) 0.0261(5) Uani 1 1 d . . .
C50 C 0.50399(16) 0.37507(18) 0.67797(7) 0.0228(5) Uani 1 1 d . . .
C51 C 0.46785(15) 0.30931(18) 0.64212(7) 0.0217(5) Uani 1 1 d . . .
C52 C 0.39385(16) 0.24659(18) 0.64424(8) 0.0244(5) Uani 1 1 d . . .
C53 C 0.35433(17) 0.2393(2) 0.68088(9) 0.0295(5) Uani 1 1 d . . .
H53 H 0.3762 0.2771 0.7042 0.039 Uiso 1 1 calc R . .
C54 C 0.28419(19) 0.1773(2) 0.68228(10) 0.0387(7) Uani 1 1 d . . .
H54 H 0.2591 0.1738 0.7065 0.051 Uiso 1 1 calc R . .
C55 C 0.25021(19) 0.1194(3) 0.64777(11) 0.0445(7) Uani 1 1 d . . .
H55 H 0.2029 0.0774 0.6492 0.059 Uiso 1 1 calc R . .
C56 C 0.28622(19) 0.1241(2) 0.61175(10) 0.0401(7) Uani 1 1 d . . .
H56 H 0.2627 0.0861 0.5888 0.053 Uiso 1 1 calc R . .
C57 C 0.35917(16) 0.1867(2) 0.60933(8) 0.0286(5) Uani 1 1 d . . .
C58 C 0.39994(18) 0.1883(2) 0.57318(8) 0.0323(6) Uani 1 1 d . . .
H58 H 0.3774 0.1499 0.5501 0.043 Uiso 1 1 calc R . .
C59 C 0.47175(17) 0.24539(19) 0.57192(8) 0.0282(5) Uani 1 1 d . . .
H59 H 0.4984 0.2445 0.5481 0.037 Uiso 1 1 calc R . .
C60 C 0.50699(15) 0.30656(18) 0.60645(7) 0.0220(5) Uani 1 1 d . . .
C61 C 0.7882(2) 0.0243(3) 0.74337(10) 0.0429(7) Uani 1 1 d . . .
H61a H 0.7480 0.0783 0.7334 0.057 Uiso 1 1 calc R . .
H61b H 0.8133 0.0406 0.7715 0.057 Uiso 1 1 calc R . .
C62 C 0.7436(2) -0.0798(3) 0.74180(11) 0.0513(8) Uani 1 1 d . . .
H62a H 0.7237 -0.0953 0.7680 0.068 Uiso 1 1 calc R . .
H62b H 0.6953 -0.0816 0.7199 0.068 Uiso 1 1 calc R . .
C63 C 0.8089(3) -0.1507(4) 0.7335(3) 0.125(3) Uani 1 1 d . . .
H63a H 0.7845 -0.2041 0.7147 0.166 Uiso 1 1 calc R . .
H63b H 0.8348 -0.1829 0.7591 0.166 Uiso 1 1 calc R . .
C64 C 0.8749(3) -0.0910(3) 0.71434(15) 0.0681(12) Uani 1 1 d . . .
H64a H 0.9315 -0.1037 0.7293 0.091 Uiso 1 1 calc R . .
H64b H 0.8746 -0.1113 0.6856 0.091 Uiso 1 1 calc R . .
C65 C 0.9519(2) -0.0133(3) 0.61222(11) 0.0483(8) Uani 1 1 d . . .
H65a H 0.9015 -0.0407 0.5954 0.064 Uiso 1 1 calc R . .
H65b H 0.9748 -0.0654 0.6320 0.064 Uiso 1 1 calc R . .
C66 C 1.0182(3) 0.0178(3) 0.58521(15) 0.0703(13) Uani 1 1 d . . .
H66a H 1.0748 -0.0037 0.5977 0.093 Uiso 1 1 calc R . .
H66b H 1.0058 -0.0133 0.5579 0.093 Uiso 1 1 calc R . .
C67 C 1.0131(3) 0.1312(4) 0.58221(13) 0.0636(11) Uani 1 1 d . . .
H67a H 1.0700 0.1610 0.5843 0.085 Uiso 1 1 calc R . .
H67b H 0.9807 0.1520 0.5560 0.085 Uiso 1 1 calc R . .
C68 C 0.9700(3) 0.1642(3) 0.61700(13) 0.0628(12) Uani 1 1 d . . .
H68a H 1.0111 0.1948 0.6384 0.084 Uiso 1 1 calc R . .
H68b H 0.9269 0.2155 0.6077 0.084 Uiso 1 1 calc R . .
C69 C 0.6263(2) 0.3863(2) 0.49636(9) 0.0352(6) Uani 1 1 d . . .
H69a H 0.5695 0.3613 0.4858 0.047 Uiso 1 1 calc R . .
H69b H 0.6579 0.3315 0.5119 0.047 Uiso 1 1 calc R . .
C70 C 0.6732(2) 0.4229(3) 0.46082(9) 0.0420(7) Uani 1 1 d . . .
H70a H 0.7324 0.4004 0.4650 0.056 Uiso 1 1 calc R . .
H70b H 0.6456 0.3968 0.4344 0.056 Uiso 1 1 calc R . .
C71 C 0.6674(2) 0.5400(3) 0.46244(11) 0.0501(8) Uani 1 1 d . . .
H71a H 0.7234 0.5701 0.4709 0.067 Uiso 1 1 calc R . .
H71b H 0.6441 0.5677 0.4356 0.067 Uiso 1 1 calc R . .
C72 C 0.60855(19) 0.5614(2) 0.49405(9) 0.0344(6) Uani 1 1 d . . .
H72a H 0.6236 0.6257 0.5084 0.046 Uiso 1 1 calc R . .
H72b H 0.5495 0.5652 0.4810 0.046 Uiso 1 1 calc R . .
C73 C 0.5528(2) 0.6509(3) 0.60449(12) 0.0516(9) Uani 1 1 d . . .
H73a H 0.5086 0.5999 0.5967 0.069 Uiso 1 1 calc R . .
H73b H 0.5464 0.7056 0.5840 0.069 Uiso 1 1 calc R . .
C74 C 0.5448(4) 0.6932(3) 0.64636(14) 0.0787(15) Uani 1 1 d . . .
H74a H 0.5156 0.7591 0.6441 0.105 Uiso 1 1 calc R . .
H74b H 0.5134 0.6461 0.6618 0.105 Uiso 1 1 calc R . .
C75 C 0.6301(4) 0.7044(5) 0.66579(17) 0.103(2) Uani 1 1 d . . .
H75a H 0.6331 0.6948 0.6955 0.137 Uiso 1 1 calc R . .
H75b H 0.6513 0.7726 0.6606 0.137 Uiso 1 1 calc R . .
C76 C 0.6824(3) 0.6235(4) 0.64753(14) 0.0825(16) Uani 1 1 d . . .
H76a H 0.7398 0.6484 0.6457 0.110 Uiso 1 1 calc R . .
H76b H 0.6862 0.5612 0.6641 0.110 Uiso 1 1 calc R . .
C77 C 1.0828(6) -0.2698(7) 0.5563(3) 0.151(3) Uiso 1 1 d . . .
H77a H 1.0912 -0.3349 0.5428 0.201 Uiso 1 1 calc R . .
H77b H 1.0526 -0.2231 0.5361 0.201 Uiso 1 1 calc R . .
C78 C 1.1566(8) -0.2303(9) 0.5727(4) 0.189(5) Uiso 1 1 d . . .
H78a H 1.1591 -0.1613 0.5616 0.252 Uiso 1 1 calc R . .
H78b H 1.2009 -0.2698 0.5620 0.252 Uiso 1 1 calc R . .
C79 C 1.1804(9) -0.2226(11) 0.6151(5) 0.230(6) Uiso 1 1 d . . .
H79a H 1.1869 -0.1515 0.6241 0.305 Uiso 1 1 calc R . .
H79b H 1.2330 -0.2598 0.6242 0.305 Uiso 1 1 calc R . .
C80 C 1.1093(6) -0.2698(7) 0.6293(3) 0.151(3) Uiso 1 1 d . . .
H80a H 1.0901 -0.2274 0.6508 0.201 Uiso 1 1 calc R . .
H80b H 1.1263 -0.3362 0.6414 0.201 Uiso 1 1 calc R . .
Li1 Li 0.8426(3) 0.1009(3) 0.66851(15) 0.0306(9) Uani 1 1 d . . .
Li2 Li 0.6416(3) 0.4692(3) 0.58256(13) 0.0274(9) Uani 1 1 d . . .


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
Ce1 O5 2.1755(18) . ?
Ce1 O2 2.1958(18) . ?
Ce1 O1 2.2685(17) . ?
Ce1 O3 2.2709(18) . ?
Ce1 O4 2.2773(17) . ?
Ce1 O6 2.2917(17) . ?
Ce1 C1 2.921(2) . ?
Ce1 C60 3.004(2) . ?
Ce1 Li2 3.204(4) . ?
Ce1 Li1 3.231(4) . ?
O1 C1 1.351(3) . ?
O1 Li1 1.921(5) . ?
O2 C20 1.338(3) . ?
O3 C21 1.351(3) . ?
O3 Li1 1.954(5) . ?
O4 C40 1.349(3) . ?
O4 Li2 1.960(5) . ?
O5 C41 1.339(3) . ?
O6 C60 1.349(3) . ?
O6 Li2 1.913(5) . ?
O7 C64 1.414(4) . ?
O7 C61 1.437(4) . ?
O7 Li1 1.919(5) . ?
O8 C65 1.418(4) . ?
O8 C68 1.420(4) . ?
O8 Li1 1.950(5) . ?
O9 C72 1.437(3) . ?
O9 C69 1.443(3) . ?
O9 Li2 1.947(5) . ?
O10 C73 1.434(4) . ?
O10 C76 1.460(4) . ?
O10 Li2 1.926(5) . ?
O11 C77 1.531(11) . ?
O11 C80 1.573(11) . ?
C1 C10 1.388(3) . ?
C1 C2 1.417(3) . ?
C2 C3 1.359(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.417(4) . ?
C4 C9 1.427(3) . ?
C5 C6 1.357(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.365(4) . ?
C8 C9 1.418(3) . ?
C9 C10 1.432(3) . ?
C10 C11 1.484(3) . ?
C11 C20 1.393(3) . ?
C11 C12 1.432(4) . ?
C12 C13 1.420(4) . ?
C12 C17 1.426(4) . ?
C13 C14 1.368(4) . ?
C14 C15 1.405(6) . ?
C15 C16 1.361(6) . ?
C16 C17 1.415(5) . ?
C17 C18 1.411(5) . ?
C18 C19 1.350(4) . ?
C19 C20 1.424(3) . ?
C21 C30 1.384(3) . ?
C21 C22 1.421(4) . ?
C22 C23 1.357(4) . ?
C23 C24 1.416(4) . ?
C24 C25 1.415(4) . ?
C24 C29 1.429(4) . ?
C25 C26 1.363(5) . ?
C26 C27 1.402(5) . ?
C27 C28 1.375(4) . ?
C28 C29 1.417(4) . ?
C29 C30 1.431(3) . ?
C30 C31 1.491(3) . ?
C31 C40 1.387(3) . ?
C31 C32 1.436(3) . ?
C32 C37 1.415(4) . ?
C32 C33 1.425(4) . ?
C33 C34 1.367(4) . ?
C34 C35 1.390(5) . ?
C35 C36 1.367(5) . ?
C36 C37 1.421(4) . ?
C37 C38 1.420(4) . ?
C38 C39 1.357(4) . ?
C39 C40 1.420(4) . ?
C41 C50 1.385(3) . ?
C41 C42 1.422(3) . ?
C42 C43 1.359(4) . ?
C43 C44 1.408(4) . ?
C44 C45 1.421(4) . ?
C44 C49 1.429(4) . ?
C45 C46 1.358(5) . ?
C46 C47 1.411(5) . ?
C47 C48 1.374(4) . ?
C48 C49 1.417(4) . ?
C49 C50 1.431(3) . ?
C50 C51 1.494(3) . ?
C51 C60 1.387(3) . ?
C51 C52 1.433(3) . ?
C52 C53 1.421(4) . ?
C52 C57 1.422(4) . ?
C53 C54 1.374(4) . ?
C54 C55 1.396(5) . ?
C55 C56 1.371(5) . ?
C56 C57 1.420(4) . ?
C57 C58 1.415(4) . ?
C58 C59 1.359(4) . ?
C59 C60 1.425(3) . ?
C61 C62 1.521(4) . ?
C62 C63 1.433(6) . ?
C63 C64 1.501(7) . ?
C65 C66 1.509(5) . ?
C66 C67 1.478(6) . ?
C67 C68 1.462(5) . ?
C69 C70 1.530(4) . ?
C70 C71 1.525(5) . ?
C71 C72 1.502(4) . ?
C73 C74 1.490(6) . ?
C74 C75 1.412(8) . ?
C75 C76 1.507(7) . ?
C77 C78 1.317(13) . ?
C78 C79 1.382(15) . ?
C79 C80 1.410(14) . ?

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
O5 Ce1 O2 150.75(7) . . ?
O5 Ce1 O1 92.44(7) . . ?
O2 Ce1 O1 78.71(6) . . ?
O5 Ce1 O3 91.73(7) . . ?
O2 Ce1 O3 111.27(7) . . ?
O1 Ce1 O3 71.74(6) . . ?
O5 Ce1 O4 111.62(7) . . ?
O2 Ce1 O4 90.44(7) . . ?
O1 Ce1 O4 143.94(6) . . ?
O3 Ce1 O4 80.75(6) . . ?
O5 Ce1 O6 81.00(6) . . ?
O2 Ce1 O6 87.85(7) . . ?
O1 Ce1 O6 139.59(6) . . ?
O3 Ce1 O6 147.65(6) . . ?
O4 Ce1 O6 72.98(6) . . ?
O5 Ce1 C1 88.51(7) . . ?
O2 Ce1 C1 71.08(7) . . ?
O1 Ce1 C1 26.57(7) . . ?
O3 Ce1 C1 98.12(6) . . ?
O4 Ce1 C1 159.84(7) . . ?
O6 Ce1 C1 113.04(7) . . ?
O5 Ce1 C60 70.99(6) . . ?
O2 Ce1 C60 87.56(7) . . ?
O1 Ce1 C60 115.33(6) . . ?
O3 Ce1 C60 161.10(6) . . ?
O4 Ce1 C60 98.20(6) . . ?
O6 Ce1 C60 25.22(6) . . ?
C1 Ce1 C60 89.24(7) . . ?
O5 Ce1 Li2 101.12(9) . . ?
O2 Ce1 Li2 84.67(9) . . ?
O1 Ce1 Li2 163.23(9) . . ?
O3 Ce1 Li2 117.17(9) . . ?
O4 Ce1 Li2 37.27(9) . . ?
O6 Ce1 Li2 36.14(9) . . ?
C1 Ce1 Li2 142.79(9) . . ?
C60 Ce1 Li2 61.23(9) . . ?
O5 Ce1 Li1 97.77(9) . . ?
O2 Ce1 Li1 91.15(10) . . ?
O1 Ce1 Li1 35.77(9) . . ?
O3 Ce1 Li1 36.62(9) . . ?
O4 Ce1 Li1 111.61(9) . . ?
O6 Ce1 Li1 175.31(9) . . ?
C1 Ce1 Li1 62.34(10) . . ?
C60 Ce1 Li1 150.17(9) . . ?
Li2 Ce1 Li1 148.28(12) . . ?
C1 O1 Li1 154.6(2) . . ?
C1 O1 Ce1 104.75(14) . . ?
Li1 O1 Ce1 100.58(15) . . ?
C20 O2 Ce1 134.96(15) . . ?
C21 O3 Li1 137.1(2) . . ?
C21 O3 Ce1 117.88(14) . . ?
Li1 O3 Ce1 99.50(16) . . ?
C40 O4 Li2 130.1(2) . . ?
C40 O4 Ce1 123.91(15) . . ?
Li2 O4 Ce1 98.00(15) . . ?
C41 O5 Ce1 132.01(15) . . ?
C60 O6 Li2 151.7(2) . . ?
C60 O6 Ce1 108.42(14) . . ?
Li2 O6 Ce1 98.91(15) . . ?
C64 O7 C61 108.6(3) . . ?
C64 O7 Li1 121.0(3) . . ?
C61 O7 Li1 116.7(2) . . ?
C65 O8 C68 110.0(2) . . ?
C65 O8 Li1 130.1(2) . . ?
C68 O8 Li1 118.2(2) . . ?
C72 O9 C69 105.4(2) . . ?
C72 O9 Li2 131.7(2) . . ?
C69 O9 Li2 122.5(2) . . ?
C73 O10 C76 107.9(3) . . ?
C73 O10 Li2 117.4(2) . . ?
C76 O10 Li2 118.4(2) . . ?
C77 O11 C80 98.6(7) . . ?
O1 C1 C10 121.3(2) . . ?
O1 C1 C2 117.9(2) . . ?
C10 C1 C2 120.7(2) . . ?
O1 C1 Ce1 48.68(11) . . ?
C10 C1 Ce1 111.16(15) . . ?
C2 C1 Ce1 104.90(16) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 121.1(2) . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 C9 119.0(2) . . ?
C5 C4 C9 119.5(2) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 119.6(3) . . ?
C8 C7 C6 120.7(2) . . ?
C7 C8 C9 121.5(2) . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 122.9(2) . . ?
C4 C9 C10 119.6(2) . . ?
C1 C10 C9 118.9(2) . . ?
C1 C10 C11 119.5(2) . . ?
C9 C10 C11 121.5(2) . . ?
C20 C11 C12 118.9(2) . . ?
C20 C11 C10 119.5(2) . . ?
C12 C11 C10 121.5(2) . . ?
C13 C12 C17 117.9(3) . . ?
C13 C12 C11 122.0(2) . . ?
C17 C12 C11 120.1(3) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 120.3(4) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 121.6(3) . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 C12 118.4(3) . . ?
C16 C17 C12 118.9(3) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 C20 121.2(3) . . ?
O2 C20 C11 122.0(2) . . ?
O2 C20 C19 118.2(2) . . ?
C11 C20 C19 119.8(2) . . ?
O3 C21 C30 121.3(2) . . ?
O3 C21 C22 118.5(2) . . ?
C30 C21 C22 120.2(2) . . ?
C23 C22 C21 121.2(2) . . ?
C22 C23 C24 120.9(2) . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 C29 119.5(3) . . ?
C23 C24 C29 118.6(2) . . ?
C26 C25 C24 121.1(3) . . ?
C25 C26 C27 119.8(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C29 121.2(3) . . ?
C28 C29 C24 117.6(2) . . ?
C28 C29 C30 122.5(2) . . ?
C24 C29 C30 119.9(2) . . ?
C21 C30 C29 119.2(2) . . ?
C21 C30 C31 120.0(2) . . ?
C29 C30 C31 120.8(2) . . ?
C40 C31 C32 119.1(2) . . ?
C40 C31 C30 120.7(2) . . ?
C32 C31 C30 120.1(2) . . ?
C37 C32 C33 117.8(2) . . ?
C37 C32 C31 120.1(2) . . ?
C33 C32 C31 122.0(2) . . ?
C34 C33 C32 121.2(3) . . ?
C33 C34 C35 120.9(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C37 121.1(3) . . ?
C32 C37 C38 118.6(3) . . ?
C32 C37 C36 119.2(3) . . ?
C38 C37 C36 122.2(3) . . ?
C39 C38 C37 120.9(3) . . ?
C38 C39 C40 121.2(3) . . ?
O4 C40 C31 122.1(2) . . ?
O4 C40 C39 118.1(2) . . ?
C31 C40 C39 119.9(2) . . ?
O5 C41 C50 121.9(2) . . ?
O5 C41 C42 118.3(2) . . ?
C50 C41 C42 119.8(2) . . ?
C43 C42 C41 121.3(3) . . ?
C42 C43 C44 120.8(2) . . ?
C43 C44 C45 121.8(3) . . ?
C43 C44 C49 119.0(2) . . ?
C45 C44 C49 119.2(3) . . ?
C46 C45 C44 121.4(3) . . ?
C45 C46 C47 119.7(3) . . ?
C48 C47 C46 120.6(3) . . ?
C47 C48 C49 121.2(3) . . ?
C48 C49 C44 117.9(2) . . ?
C48 C49 C50 122.5(2) . . ?
C44 C49 C50 119.5(2) . . ?
C41 C50 C49 119.5(2) . . ?
C41 C50 C51 119.8(2) . . ?
C49 C50 C51 120.7(2) . . ?
C60 C51 C52 119.0(2) . . ?
C60 C51 C50 120.1(2) . . ?
C52 C51 C50 120.9(2) . . ?
C53 C52 C57 117.9(2) . . ?
C53 C52 C51 122.1(2) . . ?
C57 C52 C51 120.0(2) . . ?
C54 C53 C52 120.9(3) . . ?
C53 C54 C55 120.8(3) . . ?
C56 C55 C54 120.3(3) . . ?
C55 C56 C57 120.4(3) . . ?
C58 C57 C56 121.2(3) . . ?
C58 C57 C52 119.1(2) . . ?
C56 C57 C52 119.7(3) . . ?
C59 C58 C57 120.5(2) . . ?
C58 C59 C60 121.2(2) . . ?
O6 C60 C51 121.3(2) . . ?
O6 C60 C59 118.5(2) . . ?
C51 C60 C59 120.2(2) . . ?
O6 C60 Ce1 46.36(10) . . ?
C51 C60 Ce1 108.50(15) . . ?
C59 C60 Ce1 110.67(16) . . ?
O7 C61 C62 105.3(3) . . ?
C63 C62 C61 103.7(3) . . ?
C62 C63 C64 107.6(4) . . ?
O7 C64 C63 106.9(3) . . ?
O8 C65 C66 106.4(3) . . ?
C67 C66 C65 105.6(3) . . ?
C68 C67 C66 105.5(3) . . ?
O8 C68 C67 108.8(3) . . ?
O9 C69 C70 105.2(2) . . ?
C71 C70 C69 104.2(2) . . ?
C72 C71 C70 104.7(3) . . ?
O9 C72 C71 104.5(2) . . ?
O10 C73 C74 108.0(3) . . ?
C75 C74 C73 104.6(4) . . ?
C74 C75 C76 106.9(4) . . ?
O10 C76 C75 104.2(4) . . ?
C78 C77 O11 104.5(9) . . ?
C77 C78 C79 122.6(12) . . ?
C78 C79 C80 100.0(12) . . ?
C79 C80 O11 111.8(10) . . ?
O7 Li1 O1 104.4(2) . . ?
O7 Li1 O8 113.6(2) . . ?
O1 Li1 O8 119.9(3) . . ?
O7 Li1 O3 125.7(3) . . ?
O1 Li1 O3 86.7(2) . . ?
O8 Li1 O3 105.0(2) . . ?
O7 Li1 Ce1 131.3(2) . . ?
O1 Li1 Ce1 43.64(11) . . ?
O8 Li1 Ce1 114.68(19) . . ?
O3 Li1 Ce1 43.89(11) . . ?
O6 Li2 O10 118.9(2) . . ?
O6 Li2 O9 112.0(2) . . ?
O10 Li2 O9 110.7(2) . . ?
O6 Li2 O4 89.12(19) . . ?
O10 Li2 O4 105.6(2) . . ?
O9 Li2 O4 119.4(2) . . ?
O6 Li2 Ce1 44.95(11) . . ?
O10 Li2 Ce1 127.39(19) . . ?
O9 Li2 Ce1 121.74(19) . . ?
O4 Li2 Ce1 44.73(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1442466'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H112 Ce Li3 O14'
_chemical_formula_weight         1662.81

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6917(12)
_cell_length_b                   16.7884(6)
_cell_length_c                   18.8233(7)
_cell_angle_alpha                111.706(2)
_cell_angle_beta                 103.016(2)
_cell_angle_gamma                97.558(3)
_cell_volume                     4360.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(1)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.25
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08

_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1746
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            123592
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.53
_reflns_number_total             19902
_reflns_number_gt                17444
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+5.1669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19902
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.462
_refine_ls_shift/su_mean         0.007

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 0.782223(8) 0.211590(9) 0.786578(8) 0.02714(5) Uani 1 1 d . B .
O1 O 0.91438(11) 0.19240(11) 0.74549(9) 0.0271(3) Uani 1 1 d . B .
O2 O 0.73972(11) 0.23104(11) 0.66485(10) 0.0292(3) Uani 1 1 d . B .
O3 O 0.80039(11) 0.36527(11) 0.81663(9) 0.0275(3) Uani 1 1 d . B .
O4 O 0.63753(10) 0.22588(10) 0.80378(10) 0.0277(3) Uani 1 1 d . B .
O5 O 0.88819(11) 0.19000(11) 0.88568(10) 0.0271(3) Uani 1 1 d . B .
O6 O 0.70260(11) 0.07728(11) 0.78193(10) 0.0292(3) Uani 1 1 d . B .
O7 O 0.85760(15) 0.43581(14) 0.70215(12) 0.0492(5) Uani 1 1 d . B .
O8 O 0.65985(14) 0.37739(14) 0.64123(12) 0.0462(5) Uani 1 1 d . B .
O9 O 0.56815(15) 0.13631(13) 0.90394(14) 0.0493(5) Uani 1 1 d . B .
O10 O 0.48598(13) 0.02821(14) 0.72603(16) 0.0598(7) Uani 1 1 d . B .
O11 O 1.00905(13) 0.05406(13) 0.76441(11) 0.0389(4) Uani 1 1 d . B .
O12 O 1.09168(12) 0.22882(12) 0.91529(11) 0.0363(4) Uani 1 1 d . B .
C1 C 0.94414(15) 0.21589(15) 0.69353(14) 0.0256(4) Uani 1 1 d . . .
C2 C 1.03339(16) 0.26919(16) 0.71955(15) 0.0315(5) Uani 1 1 d . . .
H2 H 1.0696 0.2842 0.7713 0.042 Uiso 1 1 calc R . .
C3 C 1.06687(16) 0.29850(17) 0.67077(15) 0.0340(5) Uani 1 1 d . . .
H3 H 1.1259 0.3316 0.6891 0.045 Uiso 1 1 calc R . .
C4 C 1.01340(17) 0.27944(16) 0.59267(15) 0.0319(5) Uani 1 1 d . . .
C5 C 1.0436(2) 0.31504(19) 0.54274(18) 0.0434(6) Uani 1 1 d . . .
H5 H 1.1017 0.3499 0.5605 0.058 Uiso 1 1 calc R . .
C6 C 0.9887(2) 0.2991(2) 0.46886(18) 0.0482(7) Uani 1 1 d . . .
H6 H 1.0095 0.3233 0.4370 0.064 Uiso 1 1 calc R . .
C7 C 0.9015(2) 0.24637(18) 0.44136(16) 0.0406(6) Uani 1 1 d . . .
H7 H 0.8641 0.2364 0.3915 0.054 Uiso 1 1 calc R . .
C8 C 0.87048(18) 0.20916(16) 0.48713(14) 0.0320(5) Uani 1 1 d . . .
H8 H 0.8127 0.1730 0.4672 0.043 Uiso 1 1 calc R . .
C9 C 0.92484(16) 0.22467(14) 0.56441(13) 0.0261(4) Uani 1 1 d . . .
C10 C 0.89235(15) 0.18955(14) 0.61439(13) 0.0244(4) Uani 1 1 d . . .
C11 C 0.80276(15) 0.12541(14) 0.58222(13) 0.0245(4) Uani 1 1 d . . .
C12 C 0.79116(15) 0.03649(15) 0.52630(13) 0.0266(4) Uani 1 1 d . . .
C13 C 0.86187(17) 0.00537(16) 0.49690(14) 0.0319(5) Uani 1 1 d . . .
H13 H 0.9171 0.0446 0.5121 0.042 Uiso 1 1 calc R . .
C14 C 0.8503(2) -0.08112(18) 0.44667(16) 0.0407(6) Uani 1 1 d . . .
H14 H 0.8975 -0.0998 0.4281 0.054 Uiso 1 1 calc R . .
C15 C 0.7677(2) -0.14196(18) 0.42291(17) 0.0450(7) Uani 1 1 d . . .
H15 H 0.7607 -0.2009 0.3898 0.060 Uiso 1 1 calc R . .
C16 C 0.69802(19) -0.11425(17) 0.44847(16) 0.0392(6) Uani 1 1 d . . .
H16 H 0.6433 -0.1547 0.4318 0.052 Uiso 1 1 calc R . .
C17 C 0.70683(16) -0.02534(16) 0.49987(14) 0.0298(5) Uani 1 1 d . . .
C18 C 0.63505(16) 0.00350(17) 0.52730(15) 0.0333(5) Uani 1 1 d . . .
H18 H 0.5794 -0.0360 0.5094 0.044 Uiso 1 1 calc R . .
C19 C 0.64624(16) 0.08847(17) 0.57960(14) 0.0317(5) Uani 1 1 d . . .
H19 H 0.5979 0.1062 0.5966 0.042 Uiso 1 1 calc R . .
C20 C 0.73059(15) 0.15090(15) 0.60891(13) 0.0262(4) Uani 1 1 d . . .
C21 C 0.79552(14) 0.40192(14) 0.89141(13) 0.0237(4) Uani 1 1 d . . .
C22 C 0.87642(15) 0.43286(15) 0.95638(14) 0.0274(5) Uani 1 1 d . . .
H22 H 0.9313 0.4311 0.9455 0.036 Uiso 1 1 calc R . .
C23 C 0.87515(15) 0.46493(15) 1.03398(14) 0.0292(5) Uani 1 1 d . . .
H23 H 0.9290 0.4844 1.0751 0.039 Uiso 1 1 calc R . .
C24 C 0.79312(16) 0.46910(15) 1.05293(14) 0.0274(5) Uani 1 1 d . . .
C25 C 0.78959(19) 0.49889(18) 1.13290(15) 0.0381(6) Uani 1 1 d . . .
H25 H 0.8427 0.5169 1.1746 0.051 Uiso 1 1 calc R . .
C26 C 0.7097(2) 0.5016(2) 1.14973(16) 0.0431(6) Uani 1 1 d . . .
H26 H 0.7085 0.5208 1.2025 0.057 Uiso 1 1 calc R . .
C27 C 0.62888(18) 0.47527(18) 1.08714(16) 0.0375(6) Uani 1 1 d . . .
H27 H 0.5746 0.4778 1.0989 0.050 Uiso 1 1 calc R . .
C28 C 0.62973(16) 0.44592(16) 1.00907(14) 0.0290(5) Uani 1 1 d . . .
H28 H 0.5758 0.4288 0.9685 0.039 Uiso 1 1 calc R . .
C29 C 0.71178(15) 0.44122(14) 0.98898(13) 0.0244(4) Uani 1 1 d . . .
C30 C 0.71358(14) 0.40745(14) 0.90775(13) 0.0229(4) Uani 1 1 d . . .
C31 C 0.62848(14) 0.37584(14) 0.84046(13) 0.0232(4) Uani 1 1 d . . .
C32 C 0.58176(15) 0.43716(15) 0.82360(13) 0.0247(4) Uani 1 1 d . . .
C33 C 0.61443(16) 0.52982(16) 0.86780(15) 0.0293(5) Uani 1 1 d . . .
H33 H 0.6675 0.5517 0.9100 0.039 Uiso 1 1 calc R . .
C34 C 0.56934(18) 0.58763(17) 0.84960(17) 0.0365(5) Uani 1 1 d . . .
H34 H 0.5919 0.6480 0.8800 0.049 Uiso 1 1 calc R . .
C35 C 0.48930(18) 0.55686(18) 0.78551(17) 0.0375(6) Uani 1 1 d . . .
H35 H 0.4599 0.5965 0.7727 0.050 Uiso 1 1 calc R . .
C36 C 0.45556(17) 0.46828(18) 0.74255(15) 0.0341(5) Uani 1 1 d . . .
H36 H 0.4023 0.4480 0.7007 0.045 Uiso 1 1 calc R . .
C37 C 0.49970(15) 0.40636(16) 0.76005(14) 0.0286(5) Uani 1 1 d . . .
C38 C 0.46583(16) 0.31429(17) 0.71502(15) 0.0338(5) Uani 1 1 d . . .
H38 H 0.4116 0.2931 0.6743 0.045 Uiso 1 1 calc R . .
C39 C 0.51161(16) 0.25635(16) 0.73055(15) 0.0324(5) Uani 1 1 d . . .
H39 H 0.4881 0.1962 0.6998 0.043 Uiso 1 1 calc R . .
C40 C 0.59485(14) 0.28565(15) 0.79290(13) 0.0250(4) Uani 1 1 d . . .
C41 C 0.86138(14) 0.16806(15) 0.93976(14) 0.0252(4) Uani 1 1 d . . .
C42 C 0.87311(16) 0.23626(15) 1.01649(14) 0.0293(5) Uani 1 1 d . . .
H42 H 0.8995 0.2941 1.0273 0.039 Uiso 1 1 calc R . .
C43 C 0.84661(17) 0.21874(17) 1.07435(15) 0.0325(5) Uani 1 1 d . . .
H43 H 0.8554 0.2646 1.1239 0.043 Uiso 1 1 calc R . .
C44 C 0.80594(16) 0.13169(17) 1.06000(15) 0.0304(5) Uani 1 1 d . . .
C45 C 0.77791(19) 0.1116(2) 1.11970(17) 0.0398(6) Uani 1 1 d . . .
H45 H 0.7873 0.1565 1.1699 0.053 Uiso 1 1 calc R . .
C46 C 0.73750(19) 0.0273(2) 1.10418(18) 0.0437(7) Uani 1 1 d . . .
H46 H 0.7196 0.0151 1.1436 0.058 Uiso 1 1 calc R . .
C47 C 0.72309(18) -0.0404(2) 1.02882(19) 0.0406(6) Uani 1 1 d . . .
H47 H 0.6950 -0.0976 1.0183 0.054 Uiso 1 1 calc R . .
C48 C 0.74972(17) -0.02389(17) 0.96996(17) 0.0341(5) Uani 1 1 d . . .
H48 H 0.7397 -0.0702 0.9204 0.045 Uiso 1 1 calc R . .
C49 C 0.79245(15) 0.06279(16) 0.98346(14) 0.0275(5) Uani 1 1 d . . .
C50 C 0.82098(14) 0.08167(15) 0.92323(13) 0.0249(4) Uani 1 1 d . . .
C51 C 0.80587(15) 0.01090(15) 0.84212(14) 0.0263(4) Uani 1 1 d . . .
C52 C 0.85308(16) -0.05802(15) 0.83035(15) 0.0295(5) Uani 1 1 d . . .
C53 C 0.91720(17) -0.06235(17) 0.89484(16) 0.0328(5) Uani 1 1 d . . .
H53 H 0.9287 -0.0195 0.9465 0.044 Uiso 1 1 calc R . .
C54 C 0.96229(19) -0.12832(18) 0.88233(18) 0.0405(6) Uani 1 1 d . . .
H54 H 1.0044 -0.1293 0.9254 0.054 Uiso 1 1 calc R . .
C55 C 0.9459(2) -0.19475(19) 0.80515(19) 0.0457(7) Uani 1 1 d . . .
H55 H 0.9762 -0.2398 0.7974 0.061 Uiso 1 1 calc R . .
C56 C 0.8853(2) -0.19266(19) 0.74189(19) 0.0445(7) Uani 1 1 d . . .
H56 H 0.8749 -0.2366 0.6909 0.059 Uiso 1 1 calc R . .
C57 C 0.83789(17) -0.12482(17) 0.75204(16) 0.0348(5) Uani 1 1 d . . .
C58 C 0.77695(19) -0.12023(18) 0.68657(16) 0.0391(6) Uani 1 1 d . . .
H58 H 0.7665 -0.1632 0.6351 0.052 Uiso 1 1 calc R . .
C59 C 0.73341(17) -0.05357(17) 0.69797(15) 0.0346(5) Uani 1 1 d . . .
H59 H 0.6941 -0.0516 0.6539 0.046 Uiso 1 1 calc R . .
C60 C 0.74649(15) 0.01320(15) 0.77571(14) 0.0272(4) Uani 1 1 d . . .
C61 C 0.8697(2) 0.4452(2) 0.63291(19) 0.0505(7) Uani 1 1 d . . .
H61A H 0.8133 0.4456 0.5991 0.067 Uiso 1 1 calc R . .
H61B H 0.8928 0.3973 0.6021 0.067 Uiso 1 1 calc R . .
C62 C 0.9360(4) 0.5312(4) 0.6638(3) 0.1041(19) Uani 1 1 d . . .
H62A H 0.9747 0.5290 0.6299 0.138 Uiso 1 1 calc R . .
H62B H 0.9056 0.5785 0.6665 0.138 Uiso 1 1 calc R . .
C63 C 0.9882(4) 0.5442(4) 0.7441(4) 0.133(3) Uani 1 1 d . . .
H63A H 0.9944 0.6039 0.7823 0.177 Uiso 1 1 calc R . .
H63B H 1.0479 0.5348 0.7441 0.177 Uiso 1 1 calc R . .
C64 C 0.9395(2) 0.4800(2) 0.7663(2) 0.0561(8) Uani 1 1 d . . .
H64A H 0.9748 0.4383 0.7721 0.075 Uiso 1 1 calc R . .
H64B H 0.9269 0.5100 0.8164 0.075 Uiso 1 1 calc R . .
C65 C 0.6013(3) 0.3091(3) 0.5699(2) 0.0754(12) Uani 1 1 d D . .
H65A H 0.5817 0.2577 0.5794 0.100 Uiso 0.67 1 calc PR A 1
H65B H 0.6318 0.2923 0.5291 0.100 Uiso 0.67 1 calc PR A 1
H65X H 0.5505 0.2800 0.5799 0.100 Uiso 0.33 1 calc PR A 2
H65Y H 0.6325 0.2655 0.5447 0.100 Uiso 0.33 1 calc PR A 2
C66 C 0.5213(5) 0.3436(6) 0.5430(4) 0.089(2) Uani 0.67 1 d PD B 1
H66A H 0.4748 0.3341 0.5674 0.118 Uiso 0.67 1 calc PR B 1
H66B H 0.4959 0.3165 0.4852 0.118 Uiso 0.67 1 calc PR B 1
C66' C 0.5711(12) 0.3589(11) 0.5185(7) 0.095(6) Uani 0.33 1 d PD B 2
H66X H 0.6147 0.3671 0.4910 0.126 Uiso 0.33 1 calc PR B 2
H66Y H 0.5131 0.3269 0.4790 0.126 Uiso 0.33 1 calc PR B 2
C67 C 0.5653(4) 0.4421(4) 0.5740(3) 0.1022(18) Uani 1 1 d D . .
H67A H 0.5889 0.4539 0.5346 0.136 Uiso 0.67 1 calc PR B 1
H67B H 0.5222 0.4776 0.5864 0.136 Uiso 0.67 1 calc PR B 1
H67X H 0.5073 0.4380 0.5842 0.136 Uiso 0.33 1 calc PR B 2
H67Y H 0.5743 0.4873 0.5541 0.136 Uiso 0.33 1 calc PR B 2
C68 C 0.6401(3) 0.4617(2) 0.6484(2) 0.0583(9) Uani 1 1 d . B .
H68A H 0.6928 0.5020 0.6520 0.078 Uiso 1 1 calc R . .
H68B H 0.6212 0.4881 0.6958 0.078 Uiso 1 1 calc R . .
C69 C 0.6158(2) 0.2183(2) 0.96819(19) 0.0508(7) Uani 1 1 d . . .
H69A H 0.5984 0.2666 0.9565 0.068 Uiso 1 1 calc R . .
H69B H 0.6801 0.2252 0.9768 0.068 Uiso 1 1 calc R . .
C70 C 0.5918(3) 0.2183(3) 1.0415(2) 0.0623(9) Uani 1 1 d . . .
H70A H 0.6458 0.2349 1.0859 0.083 Uiso 1 1 calc R . .
H70B H 0.5544 0.2594 1.0571 0.083 Uiso 1 1 calc R . .
C71 C 0.5417(3) 0.1259(3) 1.0177(3) 0.0823(14) Uani 1 1 d . . .
H71A H 0.5692 0.1024 1.0548 0.109 Uiso 1 1 calc R . .
H71B H 0.4795 0.1240 1.0172 0.109 Uiso 1 1 calc R . .
C72 C 0.5466(3) 0.0753(3) 0.9377(3) 0.0785(13) Uani 1 1 d . . .
H72A H 0.5927 0.0424 0.9405 0.104 Uiso 1 1 calc R . .
H72B H 0.4894 0.0338 0.9047 0.104 Uiso 1 1 calc R . .
C73 C 0.4786(2) -0.0417(3) 0.65356(19) 0.0577(9) Uani 1 1 d . . .
H73A H 0.5245 -0.0737 0.6612 0.077 Uiso 1 1 calc R . .
H73B H 0.4863 -0.0194 0.6140 0.077 Uiso 1 1 calc R . .
C74 C 0.3859(2) -0.1017(2) 0.62569(19) 0.0535(8) Uani 1 1 d . . .
H74A H 0.3531 -0.1098 0.5723 0.071 Uiso 1 1 calc R . .
H74B H 0.3896 -0.1590 0.6256 0.071 Uiso 1 1 calc R . .
C75 C 0.3416(3) -0.0533(3) 0.6865(3) 0.0874(16) Uani 1 1 d . . .
H75A H 0.2815 -0.0519 0.6601 0.116 Uiso 1 1 calc R . .
H75B H 0.3374 -0.0819 0.7223 0.116 Uiso 1 1 calc R . .
C76 C 0.3967(2) 0.0325(3) 0.7291(3) 0.0925(17) Uani 1 1 d . . .
H76A H 0.3956 0.0557 0.7843 0.123 Uiso 1 1 calc R . .
H76B H 0.3753 0.0712 0.7052 0.123 Uiso 1 1 calc R . .
C77 C 0.9756(2) 0.0180(2) 0.67838(16) 0.0427(6) Uani 1 1 d . . .
H77A H 1.0020 0.0578 0.6585 0.057 Uiso 1 1 calc R . .
H77B H 0.9106 0.0090 0.6612 0.057 Uiso 1 1 calc R . .
C78 C 1.0019(2) -0.0687(2) 0.64748(18) 0.0471(7) Uani 1 1 d . . .
H78A H 1.0126 -0.0814 0.5961 0.063 Uiso 1 1 calc R . .
H78B H 0.9560 -0.1169 0.6424 0.063 Uiso 1 1 calc R . .
C79 C 1.0877(2) -0.0532(2) 0.71175(19) 0.0564(9) Uani 1 1 d . . .
H79A H 1.1393 -0.0250 0.7022 0.075 Uiso 1 1 calc R . .
H79B H 1.0971 -0.1083 0.7140 0.075 Uiso 1 1 calc R . .
C80 C 1.0724(2) 0.00695(19) 0.78844(17) 0.0412(6) Uani 1 1 d . . .
H80A H 1.0478 -0.0273 0.8141 0.055 Uiso 1 1 calc R . .
H80B H 1.1284 0.0477 0.8255 0.055 Uiso 1 1 calc R . .
C81 C 1.1034(2) 0.3225(2) 0.9563(2) 0.0566(9) Uani 1 1 d . . .
H81A H 1.0494 0.3401 0.9373 0.075 Uiso 1 1 calc R . .
H81B H 1.1535 0.3540 0.9474 0.075 Uiso 1 1 calc R . .
C82 C 1.1216(2) 0.3423(2) 1.0430(2) 0.0659(10) Uani 1 1 d . . .
H82A H 1.0661 0.3375 1.0573 0.088 Uiso 1 1 calc R . .
H82B H 1.1599 0.4009 1.0762 0.088 Uiso 1 1 calc R . .
C83 C 1.1686(3) 0.2727(2) 1.0514(2) 0.0659(10) Uani 1 1 d . . .
H83A H 1.1611 0.2605 1.0964 0.088 Uiso 1 1 calc R . .
H83B H 1.2323 0.2898 1.0579 0.088 Uiso 1 1 calc R . .
C84 C 1.1209(3) 0.1937(2) 0.9723(2) 0.0616(10) Uani 1 1 d . . .
H84A H 1.1618 0.1566 0.9564 0.082 Uiso 1 1 calc R . .
H84B H 1.0699 0.1586 0.9770 0.082 Uiso 1 1 calc R . .
Li1 Li 0.7601(3) 0.3552(3) 0.7087(3) 0.0345(9) Uani 1 1 d . . .
Li2 Li 0.5971(3) 0.1118(3) 0.8025(3) 0.0388(10) Uani 1 1 d . . .
Li3 Li 0.9772(3) 0.1600(3) 0.8285(2) 0.0308(8) Uani 1 1 d . . .
O13 O 1.2931(2) 0.15788(18) 0.85363(18) 0.0707(7) Uani 1 1 d . . .
C85 C 1.2480(3) 0.1830(3) 0.7959(3) 0.0728(11) Uani 1 1 d . . .
H85A H 1.1850 0.1765 0.7935 0.097 Uiso 1 1 calc R . .
H85B H 1.2520 0.1459 0.7437 0.097 Uiso 1 1 calc R . .
C86 C 1.2897(3) 0.2750(3) 0.8175(3) 0.0880(15) Uani 1 1 d . . .
H86A H 1.2486 0.3121 0.8323 0.117 Uiso 1 1 calc R . .
H86B H 1.3062 0.2814 0.7729 0.117 Uiso 1 1 calc R . .
C87 C 1.3715(4) 0.2999(3) 0.8868(3) 0.0931(16) Uani 1 1 d . . .
H87A H 1.4256 0.3001 0.8701 0.124 Uiso 1 1 calc R . .
H87B H 1.3768 0.3575 0.9281 0.124 Uiso 1 1 calc R . .
C88 C 1.3555(4) 0.2302(3) 0.9153(3) 0.0952(16) Uani 1 1 d . . .
H88A H 1.4113 0.2139 0.9316 0.127 Uiso 1 1 calc R . .
H88B H 1.3328 0.2514 0.9611 0.127 Uiso 1 1 calc R . .
O14 O 0.5965(7) -0.2198(4) 0.8239(4) 0.223(4) Uani 1 1 d DU . .
C89 C 0.6476(5) -0.2589(6) 0.7725(4) 0.162(3) Uani 1 1 d DU . .
H89A H 0.6665 -0.3075 0.7826 0.215 Uiso 1 1 calc R . .
H89B H 0.7007 -0.2157 0.7810 0.215 Uiso 1 1 calc R . .
C90 C 0.5869(5) -0.2914(5) 0.6891(4) 0.134(2) Uani 1 1 d DU . .
H90A H 0.6201 -0.2796 0.6550 0.178 Uiso 1 1 calc R . .
H90B H 0.5624 -0.3545 0.6677 0.178 Uiso 1 1 calc R . .
C91 C 0.5158(9) -0.2461(8) 0.6919(6) 0.248(7) Uani 1 1 d DU . .
H91A H 0.4588 -0.2850 0.6819 0.329 Uiso 1 1 calc R . .
H91B H 0.5093 -0.2190 0.6542 0.329 Uiso 1 1 calc R . .
C92 C 0.5503(9) -0.1794(8) 0.7758(7) 0.221(5) Uani 1 1 d DU . .
H92A H 0.5915 -0.1285 0.7796 0.294 Uiso 1 1 calc R . .
H92B H 0.5008 -0.1599 0.7947 0.294 Uiso 1 1 calc R . .
C93 C 0.7629(9) 0.3432(7) 0.2949(5) 0.275(9) Uani 1 1 d DU . .
H93A H 0.8048 0.3062 0.2891 0.413 Uiso 1 1 calc R . .
H93B H 0.7629 0.3722 0.2595 0.413 Uiso 1 1 calc R . .
H93C H 0.7036 0.3078 0.2818 0.413 Uiso 1 1 calc R . .
C94 C 0.7916(11) 0.4153(8) 0.3850(7) 0.310(10) Uani 1 1 d DU . .
H94A H 0.7848 0.3851 0.4192 0.412 Uiso 1 1 calc R . .
H94B H 0.8550 0.4432 0.4003 0.412 Uiso 1 1 calc R . .
C95 C 0.7442(5) 0.4809(5) 0.4001(4) 0.126(2) Uani 1 1 d DU . .
H95A H 0.6807 0.4518 0.3757 0.167 Uiso 1 1 calc R . .
H95B H 0.7588 0.5156 0.3713 0.167 Uiso 1 1 calc R . .
C96 C 0.7549(6) 0.5458(6) 0.4852(5) 0.154(3) Uani 1 1 d DU . .
H96A H 0.8189 0.5663 0.5135 0.205 Uiso 1 1 calc R . .
H96B H 0.7281 0.5132 0.5110 0.205 Uiso 1 1 calc R . .
C97 C 0.7132(6) 0.6330(8) 0.4991(6) 0.274(8) Uani 1 1 d DU . .
H97A H 0.7265 0.6679 0.5555 0.410 Uiso 1 1 calc R . .
H97B H 0.6492 0.6147 0.4748 0.410 Uiso 1 1 calc R . .
H97C H 0.7396 0.6674 0.4752 0.410 Uiso 1 1 calc R . .


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
Ce1 O5 2.3743(16) . ?
Ce1 O3 2.3900(17) . ?
Ce1 O1 2.3908(16) . ?
Ce1 O6 2.3909(17) . ?
Ce1 O2 2.3924(16) . ?
Ce1 O4 2.3947(16) . ?
Ce1 C20 2.987(2) . ?
Ce1 C21 3.020(2) . ?
Ce1 Li1 3.270(4) . ?
Ce1 Li2 3.290(4) . ?
Ce1 Li3 3.293(4) . ?
O1 C1 1.331(3) . ?
O1 Li3 1.946(4) . ?
O2 C20 1.331(3) . ?
O2 Li1 1.888(5) . ?
O3 C21 1.336(3) . ?
O3 Li1 1.922(4) . ?
O4 C40 1.328(3) . ?
O4 Li2 1.927(5) . ?
O5 C41 1.334(3) . ?
O5 Li3 1.955(4) . ?
O6 C60 1.335(3) . ?
O6 Li2 1.899(5) . ?
O7 C61 1.420(3) . ?
O7 C64 1.431(4) . ?
O7 Li1 1.962(5) . ?
O8 C65 1.411(4) . ?
O8 C68 1.453(4) . ?
O8 Li1 1.957(5) . ?
O9 C69 1.417(4) . ?
O9 C72 1.433(4) . ?
O9 Li2 1.969(5) . ?
O10 C73 1.400(4) . ?
O10 C76 1.425(4) . ?
O10 Li2 1.952(5) . ?
O11 C77 1.440(3) . ?
O11 C80 1.444(3) . ?
O11 Li3 1.947(4) . ?
O12 C84 1.424(4) . ?
O12 C81 1.437(3) . ?
O12 Li3 1.991(5) . ?
C1 C10 1.396(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.358(4) . ?
C3 C4 1.412(4) . ?
C4 C5 1.416(4) . ?
C4 C9 1.424(3) . ?
C5 C6 1.368(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.419(3) . ?
C9 C10 1.428(3) . ?
C10 C11 1.496(3) . ?
C11 C20 1.394(3) . ?
C11 C12 1.432(3) . ?
C12 C13 1.423(3) . ?
C12 C17 1.427(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.406(4) . ?
C15 C16 1.359(4) . ?
C16 C17 1.414(3) . ?
C17 C18 1.411(4) . ?
C18 C19 1.361(4) . ?
C19 C20 1.426(3) . ?
C21 C30 1.394(3) . ?
C21 C22 1.426(3) . ?
C22 C23 1.363(3) . ?
C23 C24 1.415(3) . ?
C24 C25 1.417(3) . ?
C24 C29 1.425(3) . ?
C25 C26 1.363(4) . ?
C26 C27 1.409(4) . ?
C27 C28 1.370(3) . ?
C28 C29 1.425(3) . ?
C29 C30 1.429(3) . ?
C30 C31 1.491(3) . ?
C31 C40 1.395(3) . ?
C31 C32 1.426(3) . ?
C32 C33 1.420(3) . ?
C32 C37 1.425(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.409(4) . ?
C35 C36 1.362(4) . ?
C36 C37 1.417(3) . ?
C37 C38 1.415(4) . ?
C38 C39 1.359(4) . ?
C39 C40 1.428(3) . ?
C41 C50 1.392(3) . ?
C41 C42 1.426(3) . ?
C42 C43 1.362(3) . ?
C43 C44 1.414(4) . ?
C44 C49 1.423(3) . ?
C44 C45 1.427(3) . ?
C45 C46 1.365(4) . ?
C46 C47 1.397(4) . ?
C47 C48 1.373(4) . ?
C48 C49 1.423(3) . ?
C49 C50 1.429(3) . ?
C50 C51 1.490(3) . ?
C51 C60 1.397(3) . ?
C51 C52 1.430(3) . ?
C52 C53 1.423(3) . ?
C52 C57 1.427(4) . ?
C53 C54 1.368(4) . ?
C54 C55 1.406(4) . ?
C55 C56 1.361(4) . ?
C56 C57 1.419(4) . ?
C57 C58 1.413(4) . ?
C58 C59 1.362(4) . ?
C59 C60 1.425(3) . ?
C61 C62 1.489(6) . ?
C62 C63 1.468(7) . ?
C63 C64 1.476(6) . ?
C65 C66 1.513(7) . ?
C65 C66' 1.536(12) . ?
C66 C67 1.536(9) . ?
C66' C67 1.432(13) . ?
C67 C68 1.505(6) . ?
C69 C70 1.509(4) . ?
C70 C71 1.494(6) . ?
C71 C72 1.456(7) . ?
C73 C74 1.513(4) . ?
C74 C75 1.508(5) . ?
C75 C76 1.404(6) . ?
C77 C78 1.506(4) . ?
C78 C79 1.511(4) . ?
C79 C80 1.518(4) . ?
C81 C82 1.490(5) . ?
C82 C83 1.497(6) . ?
C83 C84 1.521(4) . ?
O13 C88 1.383(5) . ?
O13 C85 1.389(5) . ?
C85 C86 1.459(6) . ?
C86 C87 1.491(6) . ?
C87 C88 1.472(6) . ?
O14 C89 1.425(10) . ?
O14 C92 1.447(11) . ?
C89 C90 1.491(8) . ?
C90 C91 1.429(10) . ?
C91 C92 1.480(11) . ?
C93 C94 1.593(11) . ?
C94 C95 1.389(10) . ?
C95 C96 1.523(9) . ?
C96 C97 1.638(11) . ?

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
O5 Ce1 O3 110.55(6) . . ?
O5 Ce1 O1 71.21(5) . . ?
O3 Ce1 O1 97.83(5) . . ?
O5 Ce1 O6 78.71(5) . . ?
O3 Ce1 O6 150.93(5) . . ?
O1 Ce1 O6 111.20(6) . . ?
O5 Ce1 O2 151.64(6) . . ?
O3 Ce1 O2 70.38(5) . . ?
O1 Ce1 O2 80.53(5) . . ?
O6 Ce1 O2 114.86(6) . . ?
O5 Ce1 O4 118.45(6) . . ?
O3 Ce1 O4 81.70(5) . . ?
O1 Ce1 O4 169.94(5) . . ?
O6 Ce1 O4 70.01(5) . . ?
O2 Ce1 O4 89.89(6) . . ?
O5 Ce1 C20 136.98(6) . . ?
O3 Ce1 C20 95.76(6) . . ?
O1 Ce1 C20 71.98(6) . . ?
O6 Ce1 C20 94.70(6) . . ?
O2 Ce1 C20 25.75(6) . . ?
O4 Ce1 C20 98.03(6) . . ?
O5 Ce1 C21 94.69(6) . . ?
O3 Ce1 C21 25.34(5) . . ?
O1 Ce1 C21 112.14(6) . . ?
O6 Ce1 C21 131.05(6) . . ?
O2 Ce1 C21 93.75(6) . . ?
O4 Ce1 C21 71.33(6) . . ?
C20 Ce1 C21 119.50(6) . . ?
O5 Ce1 Li1 139.41(9) . . ?
O3 Ce1 Li1 35.60(8) . . ?
O1 Ce1 Li1 89.24(9) . . ?
O6 Ce1 Li1 141.83(9) . . ?
O2 Ce1 Li1 34.78(8) . . ?
O4 Ce1 Li1 84.57(9) . . ?
C20 Ce1 Li1 60.30(9) . . ?
C21 Ce1 Li1 59.47(9) . . ?
O5 Ce1 Li2 98.32(10) . . ?
O3 Ce1 Li2 116.58(9) . . ?
O1 Ce1 Li2 145.38(9) . . ?
O6 Ce1 Li2 34.68(9) . . ?
O2 Ce1 Li2 106.46(10) . . ?
O4 Ce1 Li2 35.40(9) . . ?
C20 Ce1 Li2 99.40(10) . . ?
C21 Ce1 Li2 101.35(9) . . ?
Li1 Ce1 Li2 116.14(12) . . ?
O5 Ce1 Li3 35.94(8) . . ?
O3 Ce1 Li3 111.88(8) . . ?
O1 Ce1 Li3 35.78(8) . . ?
O6 Ce1 Li3 91.90(8) . . ?
O2 Ce1 Li3 116.14(8) . . ?
O4 Ce1 Li3 153.19(8) . . ?
C20 Ce1 Li3 103.19(8) . . ?
C21 Ce1 Li3 110.78(8) . . ?
Li1 Ce1 Li3 120.22(11) . . ?
Li2 Ce1 Li3 123.38(11) . . ?
C1 O1 Li3 130.21(19) . . ?
C1 O1 Ce1 129.97(13) . . ?
Li3 O1 Ce1 98.31(14) . . ?
C20 O2 Li1 156.2(2) . . ?
C20 O2 Ce1 102.92(13) . . ?
Li1 O2 Ce1 98.94(14) . . ?
C21 O3 Li1 146.8(2) . . ?
C21 O3 Ce1 104.73(13) . . ?
Li1 O3 Ce1 98.03(14) . . ?
C40 O4 Li2 133.0(2) . . ?
C40 O4 Ce1 125.74(14) . . ?
Li2 O4 Ce1 98.58(15) . . ?
C41 O5 Li3 134.78(19) . . ?
C41 O5 Ce1 119.92(13) . . ?
Li3 O5 Ce1 98.60(14) . . ?
C60 O6 Li2 142.8(2) . . ?
C60 O6 Ce1 117.03(13) . . ?
Li2 O6 Ce1 99.55(15) . . ?
C61 O7 C64 108.5(2) . . ?
C61 O7 Li1 128.0(2) . . ?
C64 O7 Li1 122.1(2) . . ?
C65 O8 C68 110.0(3) . . ?
C65 O8 Li1 121.4(2) . . ?
C68 O8 Li1 128.1(2) . . ?
C69 O9 C72 107.6(3) . . ?
C69 O9 Li2 116.0(2) . . ?
C72 O9 Li2 128.0(3) . . ?
C73 O10 C76 107.0(3) . . ?
C73 O10 Li2 126.2(2) . . ?
C76 O10 Li2 126.4(3) . . ?
C77 O11 C80 109.9(2) . . ?
C77 O11 Li3 119.73(19) . . ?
C80 O11 Li3 130.0(2) . . ?
C84 O12 C81 109.3(2) . . ?
C84 O12 Li3 116.4(2) . . ?
C81 O12 Li3 118.1(2) . . ?
O1 C1 C10 122.8(2) . . ?
O1 C1 C2 118.6(2) . . ?
C10 C1 C2 118.6(2) . . ?
C3 C2 C1 121.7(2) . . ?
C2 C3 C4 121.0(2) . . ?
C3 C4 C5 122.4(2) . . ?
C3 C4 C9 118.5(2) . . ?
C5 C4 C9 119.1(2) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 119.9(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 121.3(2) . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C10 122.1(2) . . ?
C4 C9 C10 120.0(2) . . ?
C1 C10 C9 119.7(2) . . ?
C1 C10 C11 120.2(2) . . ?
C9 C10 C11 120.1(2) . . ?
C20 C11 C12 119.3(2) . . ?
C20 C11 C10 120.11(19) . . ?
C12 C11 C10 120.5(2) . . ?
C13 C12 C17 117.5(2) . . ?
C13 C12 C11 122.6(2) . . ?
C17 C12 C11 119.9(2) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C14 C15 120.5(3) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 121.6(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 C12 119.0(2) . . ?
C16 C17 C12 119.2(2) . . ?
C19 C18 C17 120.8(2) . . ?
C18 C19 C20 121.4(2) . . ?
O2 C20 C11 121.5(2) . . ?
O2 C20 C19 118.7(2) . . ?
C11 C20 C19 119.6(2) . . ?
O2 C20 Ce1 51.33(10) . . ?
C11 C20 Ce1 108.89(14) . . ?
C19 C20 Ce1 104.89(15) . . ?
O3 C21 C30 122.01(19) . . ?
O3 C21 C22 118.7(2) . . ?
C30 C21 C22 119.2(2) . . ?
O3 C21 Ce1 49.93(10) . . ?
C30 C21 Ce1 107.96(14) . . ?
C22 C21 Ce1 108.18(14) . . ?
C23 C22 C21 121.5(2) . . ?
C22 C23 C24 121.0(2) . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 C29 118.4(2) . . ?
C25 C24 C29 119.5(2) . . ?
C26 C25 C24 121.1(2) . . ?
C25 C26 C27 120.0(2) . . ?
C28 C27 C26 120.5(2) . . ?
C27 C28 C29 121.2(2) . . ?
C28 C29 C24 117.7(2) . . ?
C28 C29 C30 121.9(2) . . ?
C24 C29 C30 120.3(2) . . ?
C21 C30 C29 119.6(2) . . ?
C21 C30 C31 119.83(19) . . ?
C29 C30 C31 120.59(19) . . ?
C40 C31 C32 119.7(2) . . ?
C40 C31 C30 119.82(19) . . ?
C32 C31 C30 120.52(19) . . ?
C33 C32 C37 117.5(2) . . ?
C33 C32 C31 122.3(2) . . ?
C37 C32 C31 120.2(2) . . ?
C34 C33 C32 121.3(2) . . ?
C33 C34 C35 120.9(2) . . ?
C36 C35 C34 119.2(2) . . ?
C35 C36 C37 121.6(2) . . ?
C38 C37 C36 122.0(2) . . ?
C38 C37 C32 118.6(2) . . ?
C36 C37 C32 119.4(2) . . ?
C39 C38 C37 120.9(2) . . ?
C38 C39 C40 121.6(2) . . ?
O4 C40 C31 122.2(2) . . ?
O4 C40 C39 118.7(2) . . ?
C31 C40 C39 119.1(2) . . ?
O5 C41 C50 122.3(2) . . ?
O5 C41 C42 118.4(2) . . ?
C50 C41 C42 119.3(2) . . ?
C43 C42 C41 121.5(2) . . ?
C42 C43 C44 120.8(2) . . ?
C43 C44 C49 118.6(2) . . ?
C43 C44 C45 121.9(2) . . ?
C49 C44 C45 119.5(2) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 119.8(2) . . ?
C48 C47 C46 121.1(3) . . ?
C47 C48 C49 121.2(3) . . ?
C44 C49 C48 117.5(2) . . ?
C44 C49 C50 120.2(2) . . ?
C48 C49 C50 122.3(2) . . ?
C41 C50 C49 119.5(2) . . ?
C41 C50 C51 119.3(2) . . ?
C49 C50 C51 121.2(2) . . ?
C60 C51 C52 119.1(2) . . ?
C60 C51 C50 119.5(2) . . ?
C52 C51 C50 121.4(2) . . ?
C53 C52 C57 117.5(2) . . ?
C53 C52 C51 122.1(2) . . ?
C57 C52 C51 120.4(2) . . ?
C54 C53 C52 121.3(2) . . ?
C53 C54 C55 120.9(3) . . ?
C56 C55 C54 119.6(3) . . ?
C55 C56 C57 121.4(3) . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 C52 118.6(2) . . ?
C56 C57 C52 119.3(2) . . ?
C59 C58 C57 120.7(2) . . ?
C58 C59 C60 121.7(2) . . ?
O6 C60 C51 122.3(2) . . ?
O6 C60 C59 118.2(2) . . ?
C51 C60 C59 119.4(2) . . ?
O7 C61 C62 105.2(3) . . ?
C63 C62 C61 104.4(4) . . ?
C62 C63 C64 107.8(4) . . ?
O7 C64 C63 105.5(3) . . ?
O8 C65 C66 107.4(4) . . ?
O8 C65 C66' 102.4(7) . . ?
C66 C65 C66' 40.0(6) . . ?
C65 C66 C67 101.1(5) . . ?
C67 C66' C65 104.9(7) . . ?
C66' C67 C68 103.6(6) . . ?
C66' C67 C66 41.0(7) . . ?
C68 C67 C66 104.7(4) . . ?
O8 C68 C67 106.0(4) . . ?
O9 C69 C70 106.9(3) . . ?
C71 C70 C69 105.5(3) . . ?
C72 C71 C70 105.9(3) . . ?
O9 C72 C71 107.8(3) . . ?
O10 C73 C74 107.3(2) . . ?
C75 C74 C73 103.5(3) . . ?
C76 C75 C74 105.9(3) . . ?
C75 C76 O10 107.9(3) . . ?
O11 C77 C78 106.6(2) . . ?
C77 C78 C79 102.4(2) . . ?
C78 C79 C80 104.0(2) . . ?
O11 C80 C79 105.5(2) . . ?
O12 C81 C82 106.5(3) . . ?
C81 C82 C83 102.8(3) . . ?
C82 C83 C84 102.3(3) . . ?
O12 C84 C83 106.0(3) . . ?
O2 Li1 O3 92.65(19) . . ?
O2 Li1 O8 103.9(2) . . ?
O3 Li1 O8 138.3(3) . . ?
O2 Li1 O7 125.2(3) . . ?
O3 Li1 O7 103.7(2) . . ?
O8 Li1 O7 97.4(2) . . ?
O2 Li1 Ce1 46.28(10) . . ?
O3 Li1 Ce1 46.37(10) . . ?
O8 Li1 Ce1 135.2(2) . . ?
O7 Li1 Ce1 126.6(2) . . ?
O6 Li2 O4 91.7(2) . . ?
O6 Li2 O10 113.3(2) . . ?
O4 Li2 O10 122.5(3) . . ?
O6 Li2 O9 124.9(3) . . ?
O4 Li2 O9 105.3(2) . . ?
O10 Li2 O9 100.7(2) . . ?
O6 Li2 Ce1 45.77(11) . . ?
O4 Li2 Ce1 46.02(11) . . ?
O10 Li2 Ce1 134.5(2) . . ?
O9 Li2 Ce1 124.6(2) . . ?
O1 Li3 O11 100.9(2) . . ?
O1 Li3 O5 90.67(18) . . ?
O11 Li3 O5 137.8(2) . . ?
O1 Li3 O12 127.1(2) . . ?
O11 Li3 O12 103.3(2) . . ?
O5 Li3 O12 101.3(2) . . ?
O1 Li3 Ce1 45.91(10) . . ?
O11 Li3 Ce1 125.97(18) . . ?
O5 Li3 Ce1 45.47(10) . . ?
O12 Li3 Ce1 130.58(18) . . ?
C88 O13 C85 109.8(3) . . ?
O13 C85 C86 108.3(4) . . ?
C85 C86 C87 106.0(4) . . ?
C88 C87 C86 103.2(4) . . ?
O13 C88 C87 108.4(4) . . ?
C89 O14 C92 97.1(7) . . ?
O14 C89 C90 106.1(7) . . ?
C91 C90 C89 107.8(7) . . ?
C90 C91 C92 99.9(9) . . ?
O14 C92 C91 107.9(9) . . ?
C95 C94 C93 116.0(8) . . ?
C94 C95 C96 121.4(8) . . ?
C95 C96 C97 119.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.070
