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#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/13/4121347.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_4121347
loop_
_publ_author_name
'Jerome R. Robinson'
'Zachary Gordon'
'Corwin H. Booth'
'Patrick J. Carroll'
'Patrick J. Walsh'
'Eric J. Schelter'
_publ_section_title
;
 Tuning Reactivity and Electronic Properties through Ligand Reorganization
 within a Cerium Heterobimetallic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19016
_journal_page_last               19024
_journal_paper_doi               10.1021/ja410688w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C72 H72 Ce Li3 N6 O6'
_chemical_formula_weight         1278.30
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.814(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2574(16)
_cell_length_b                   15.4522(11)
_cell_length_c                   22.0986(16)
_cell_measurement_temperature    143(1)
_cell_volume                     6420.2(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1341
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            88083
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.141(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+24.4031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                6942
_reflns_number_total             7636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410688w_si_002_05.cif
_cod_data_source_block           UP4092
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               4121347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.5000 0.38463(3) 1.0000 0.03852(19) Uani 1 2 d S
O1 O 0.6088(2) 0.3758(4) 1.1036(3) 0.0307(10) Uani 1 1 d .
O2 O 0.5477(3) 0.2618(4) 0.9732(3) 0.0336(11) Uani 1 1 d .
O3 O 0.4245(3) 0.5024(4) 0.9945(3) 0.0318(13) Uani 1 1 d .
N1 N 0.3229(4) 0.5630(5) 0.8270(4) 0.0421(16) Uani 1 1 d .
H1a H 0.3563 0.6057 0.8414 0.056 Uiso 1 1 calc R
N2 N 0.2472(4) 0.5041(6) 0.8966(4) 0.0513(19) Uani 1 1 d .
H2a H 0.2256 0.4528 0.8954 0.068 Uiso 1 1 calc R
N3 N 0.5262(6) 0.0746(7) 1.0722(6) 0.061(3) Uani 1 1 d .
H3a H 0.5703 0.0840 1.1076 0.081 Uiso 1 1 calc R
C1 C 0.6369(4) 0.2991(5) 1.1308(3) 0.0286(14) Uani 1 1 d .
C2 C 0.6336(4) 0.2703(6) 1.1912(4) 0.0365(17) Uani 1 1 d .
H2 H 0.6124 0.3059 1.2105 0.049 Uiso 1 1 calc R
C3 C 0.6606(5) 0.1929(6) 1.2209(4) 0.0418(19) Uani 1 1 d .
H3 H 0.6578 0.1765 1.2600 0.056 Uiso 1 1 calc R
C4 C 0.6930(4) 0.1368(6) 1.1927(4) 0.0367(16) Uani 1 1 d .
C5 C 0.7183(5) 0.0527(6) 1.2201(5) 0.048(2) Uani 1 1 d .
H5 H 0.7143 0.0343 1.2582 0.063 Uiso 1 1 calc R
C6 C 0.7477(5) -0.0006(6) 1.1921(5) 0.049(2) Uani 1 1 d .
H6 H 0.7646 -0.0546 1.2115 0.065 Uiso 1 1 calc R
C7 C 0.7528(5) 0.0254(5) 1.1333(5) 0.045(2) Uani 1 1 d .
H7 H 0.7737 -0.0112 1.1144 0.060 Uiso 1 1 calc R
C8 C 0.7270(4) 0.1047(5) 1.1039(4) 0.0340(16) Uani 1 1 d .
H8 H 0.7297 0.1207 1.0646 0.045 Uiso 1 1 calc R
C9 C 0.6963(4) 0.1626(5) 1.1330(3) 0.0291(14) Uani 1 1 d .
C10 C 0.6690(3) 0.2456(5) 1.1028(3) 0.0266(14) Uani 1 1 d .
C11 C 0.6727(4) 0.2714(5) 1.0390(3) 0.0270(14) Uani 1 1 d .
C12 C 0.7386(4) 0.2924(4) 1.0411(4) 0.0290(14) Uani 1 1 d .
C13 C 0.8037(4) 0.2938(5) 1.1030(4) 0.0333(16) Uani 1 1 d .
H13 H 0.8036 0.2801 1.1439 0.044 Uiso 1 1 calc R
C14 C 0.8656(5) 0.3147(6) 1.1037(5) 0.0430(19) Uani 1 1 d .
H14 H 0.9073 0.3138 1.1451 0.057 Uiso 1 1 calc R
C15 C 0.8693(5) 0.3375(7) 1.0442(5) 0.047(2) Uani 1 1 d .
H15 H 0.9125 0.3527 1.0462 0.063 Uiso 1 1 calc R
C16 C 0.8084(6) 0.3371(7) 0.9831(5) 0.048(2) Uani 1 1 d .
H16 H 0.8104 0.3510 0.9431 0.064 Uiso 1 1 calc R
C17 C 0.7428(5) 0.3158(5) 0.9804(4) 0.0334(17) Uani 1 1 d .
C18 C 0.6798(5) 0.3161(6) 0.9177(4) 0.0394(19) Uani 1 1 d .
H18 H 0.6816 0.3292 0.8775 0.052 Uiso 1 1 calc R
C19 C 0.6160(5) 0.2974(6) 0.9155(4) 0.0425(19) Uani 1 1 d .
H19 H 0.5750 0.2978 0.8735 0.057 Uiso 1 1 calc R
C20 C 0.6107(4) 0.2769(5) 0.9771(4) 0.0299(15) Uani 1 1 d .
C21 C 0.4523(4) 0.5663(5) 1.0392(3) 0.0277(14) Uani 1 1 d .
C22 C 0.4412(4) 0.5694(6) 1.0981(4) 0.0355(16) Uani 1 1 d .
H22 H 0.4114 0.5285 1.1022 0.047 Uiso 1 1 calc R
C23 C 0.4714(4) 0.6281(6) 1.1472(4) 0.0382(17) Uani 1 1 d .
H23 H 0.4622 0.6280 1.1843 0.051 Uiso 1 1 calc R
C24 C 0.5174(4) 0.6905(5) 1.1432(4) 0.0281(14) Uani 1 1 d .
C25 C 0.5536(4) 0.7523(6) 1.1965(4) 0.0357(17) Uani 1 1 d .
H25 H 0.5452 0.7526 1.2342 0.048 Uiso 1 1 calc R
C26 C 0.5994(5) 0.8099(7) 1.1934(4) 0.040(2) Uani 1 1 d .
H26 H 0.6220 0.8498 1.2284 0.053 Uiso 1 1 calc R
C27 C 0.6130(5) 0.8094(6) 1.1359(4) 0.0416(19) Uani 1 1 d .
H27 H 0.6462 0.8475 1.1345 0.055 Uiso 1 1 calc R
C28 C 0.5780(4) 0.7541(5) 1.0836(4) 0.0332(15) Uani 1 1 d .
H28 H 0.5860 0.7567 1.0457 0.044 Uiso 1 1 calc R
C29 C 0.5294(4) 0.6919(5) 1.0846(4) 0.0231(15) Uani 1 1 d .
C30 C 0.4942(4) 0.6299(5) 1.0314(3) 0.0260(13) Uani 1 1 d .
C31 C 0.2546(6) 0.6010(9) 0.8135(7) 0.077(4) Uani 1 1 d .
H31a H 0.2632 0.6536 0.8402 0.102 Uiso 1 1 calc R
H31b H 0.2288 0.6169 0.7655 0.102 Uiso 1 1 calc R
C32 C 0.2101(6) 0.5429(11) 0.8297(7) 0.081(4) Uani 1 1 d .
H32a H 0.1697 0.5751 0.8270 0.108 Uiso 1 1 calc R
H32b H 0.1919 0.4973 0.7956 0.108 Uiso 1 1 calc R
C33 C 0.3248(9) 0.5177(11) 0.7696(6) 0.089(5) Uani 1 1 d .
H33a H 0.2956 0.4669 0.7587 0.134 Uiso 1 1 calc R
H33b H 0.3729 0.5014 0.7821 0.134 Uiso 1 1 calc R
H33C H 0.3072 0.5553 0.7305 0.134 Uiso 1 1 calc R
C34 C 0.2484(8) 0.5548(10) 0.9516(7) 0.080(4) Uani 1 1 d .
H34a H 0.2795 0.6035 0.9603 0.120 Uiso 1 1 calc R
H34b H 0.2651 0.5199 0.9921 0.120 Uiso 1 1 calc R
H34c H 0.2012 0.5751 0.9392 0.120 Uiso 1 1 calc R
C35 C 0.5268(7) -0.0015(9) 1.0375(8) 0.089(6) Uani 1 1 d .
H35a H 0.5173 -0.0504 1.0594 0.119 Uiso 1 1 calc R
H35b H 0.5740 -0.0092 1.0417 0.119 Uiso 1 1 calc R
C36 C 0.4740(8) 0.0723(12) 1.0977(8) 0.097(5) Uani 1 1 d .
H36a H 0.4273 0.0811 1.0604 0.146 Uiso 1 1 calc R
H36b H 0.4845 0.1171 1.1311 0.146 Uiso 1 1 calc R
H36c H 0.4760 0.0170 1.1184 0.146 Uiso 1 1 calc R
Li1 Li 0.3475(7) 0.4770(9) 0.9082(7) 0.035(3) Uani 1 1 d .
Li2 Li 0.5000 0.1759(16) 1.0000 0.036(5) Uani 1 2 d S
Ce1' Ce 0.5000 0.63152(4) 0.5000 0.0478(2) Uani 1 2 d S
O1' O 0.5061(3) 0.6447(4) 0.3947(3) 0.0346(11) Uani 1 1 d .
O2' O 0.5743(3) 0.7569(4) 0.5231(3) 0.0387(12) Uani 1 1 d .
O3' O 0.4299(3) 0.5172(4) 0.5084(3) 0.0353(14) Uani 1 1 d .
N1' N 0.5003(4) 0.4569(5) 0.6779(3) 0.0383(15) Uani 1 1 d .
H1a' H 0.5073 0.4077 0.6591 0.051 Uiso 1 1 calc R
N2' N 0.3519(4) 0.4926(5) 0.6077(4) 0.0428(17) Uani 1 1 d .
H2a' H 0.3406 0.5322 0.6316 0.057 Uiso 1 1 calc R
N3' N 0.5445(6) 0.9393(7) 0.5727(5) 0.055(2) Uani 1 1 d .
H3a' H 0.5343 0.9285 0.6077 0.073 Uiso 1 1 calc R
C1' C 0.5059(4) 0.7210(5) 0.3672(4) 0.0308(15) Uani 1 1 d .
C2' C 0.4424(4) 0.7524(6) 0.3104(4) 0.0375(17) Uani 1 1 d .
H2' H 0.4016 0.7184 0.2930 0.050 Uiso 1 1 calc R
C3' C 0.4402(4) 0.8303(6) 0.2814(4) 0.0390(18) Uani 1 1 d .
H3' H 0.3977 0.8490 0.2452 0.052 Uiso 1 1 calc R
C4' C 0.5011(4) 0.8840(6) 0.3050(4) 0.0356(15) Uani 1 1 d .
C5' C 0.5002(6) 0.9652(6) 0.2754(5) 0.048(2) Uani 1 1 d .
H5' H 0.4582 0.9841 0.2386 0.064 Uiso 1 1 calc R
C6' C 0.5582(6) 1.0162(6) 0.2986(5) 0.051(2) Uani 1 1 d .
H6' H 0.5563 1.0687 0.2772 0.068 Uiso 1 1 calc R
C7' C 0.6213(5) 0.9898(6) 0.3550(6) 0.049(2) Uani 1 1 d .
H7' H 0.6613 1.0252 0.3717 0.065 Uiso 1 1 calc R
C8' C 0.6240(4) 0.9116(5) 0.3857(4) 0.0351(16) Uani 1 1 d .
H8' H 0.6661 0.8951 0.4234 0.047 Uiso 1 1 calc R
C9' C 0.5650(4) 0.8558(5) 0.3619(3) 0.0283(14) Uani 1 1 d .
C10' C 0.5665(4) 0.7739(5) 0.3923(3) 0.0270(13) Uani 1 1 d .
C11' C 0.6333(4) 0.7449(5) 0.4544(4) 0.0265(13) Uani 1 1 d .
C12' C 0.6952(4) 0.7228(4) 0.4499(4) 0.0266(14) Uani 1 1 d .
C13' C 0.6969(4) 0.7183(5) 0.3867(4) 0.0313(15) Uani 1 1 d .
H13' H 0.6559 0.7310 0.3465 0.042 Uiso 1 1 calc R
C14' C 0.7574(5) 0.6957(6) 0.3834(5) 0.0431(19) Uani 1 1 d .
H14' H 0.7568 0.6931 0.3410 0.057 Uiso 1 1 calc R
C15' C 0.8199(5) 0.6767(7) 0.4422(5) 0.050(2) Uani 1 1 d .
H15' H 0.8610 0.6623 0.4396 0.067 Uiso 1 1 calc R
C16' C 0.8199(5) 0.6796(7) 0.5042(6) 0.047(2) Uani 1 1 d .
H16' H 0.8618 0.6671 0.5436 0.063 Uiso 1 1 calc R
C17' C 0.7578(4) 0.7012(5) 0.5099(4) 0.0328(17) Uani 1 1 d .
C18' C 0.7569(5) 0.7021(6) 0.5726(4) 0.0412(19) Uani 1 1 d .
H18' H 0.7984 0.6889 0.6122 0.055 Uiso 1 1 calc R
C19' C 0.6974(5) 0.7216(7) 0.5773(4) 0.046(2) Uani 1 1 d .
H19' H 0.6986 0.7221 0.6199 0.062 Uiso 1 1 calc R
C20' C 0.6325(4) 0.7416(5) 0.5171(4) 0.0305(15) Uani 1 1 d .
C21' C 0.4141(4) 0.4532(5) 0.4638(4) 0.0279(14) Uani 1 1 d .
C22' C 0.3443(4) 0.4476(6) 0.4067(4) 0.0377(17) Uani 1 1 d .
H22' H 0.3098 0.4866 0.4041 0.050 Uiso 1 1 calc R
C23' C 0.3267(4) 0.3880(7) 0.3567(4) 0.0407(17) Uani 1 1 d .
H23' H 0.2805 0.3860 0.3210 0.054 Uiso 1 1 calc R
C24' C 0.3775(4) 0.3293(5) 0.3583(4) 0.0311(15) Uani 1 1 d .
C25' C 0.3640(5) 0.2698(6) 0.3036(4) 0.0405(18) Uani 1 1 d .
H25' H 0.3186 0.2670 0.2666 0.054 Uiso 1 1 calc R
C26' C 0.4161(6) 0.2176(8) 0.3047(5) 0.049(2) Uani 1 1 d .
H26' H 0.4071 0.1827 0.2673 0.066 Uiso 1 1 calc R
C27' C 0.4827(5) 0.2163(5) 0.3617(4) 0.0375(17) Uani 1 1 d .
H27' H 0.5174 0.1787 0.3629 0.050 Uiso 1 1 calc R
C28' C 0.4978(4) 0.2698(5) 0.4162(4) 0.0306(15) Uani 1 1 d .
H28' H 0.5425 0.2675 0.4543 0.041 Uiso 1 1 calc R
C29' C 0.4462(4) 0.3286(5) 0.4153(4) 0.0235(15) Uani 1 1 d .
C30' C 0.4637(3) 0.3914(5) 0.4699(3) 0.0257(12) Uani 1 1 d .
C31' C 0.4549(6) 0.4337(8) 0.7073(5) 0.058(3) Uani 1 1 d .
H31a' H 0.4532 0.4806 0.7356 0.077 Uiso 1 1 calc R
H31b' H 0.4736 0.3828 0.7359 0.077 Uiso 1 1 calc R
C32' C 0.3815(5) 0.4155(8) 0.6506(5) 0.057(3) Uani 1 1 d .
H32a' H 0.3835 0.3681 0.6228 0.076 Uiso 1 1 calc R
H32b' H 0.3508 0.3982 0.6700 0.076 Uiso 1 1 calc R
C33' C 0.5708(5) 0.4860(8) 0.7289(5) 0.056(3) Uani 1 1 d .
H33a' H 0.5686 0.5461 0.7388 0.085 Uiso 1 1 calc R
H33b' H 0.6041 0.4784 0.7114 0.085 Uiso 1 1 calc R
H33c' H 0.5858 0.4526 0.7700 0.085 Uiso 1 1 calc R
C34' C 0.2874(5) 0.4703(7) 0.5452(5) 0.052(2) Uani 1 1 d .
H34a' H 0.2988 0.4293 0.5192 0.078 Uiso 1 1 calc R
H34b' H 0.2678 0.5216 0.5184 0.078 Uiso 1 1 calc R
H34c' H 0.2532 0.4454 0.5570 0.078 Uiso 1 1 calc R
C35' C 0.5037(10) 1.0198(9) 0.5347(8) 0.086(5) Uani 1 1 d .
H35a' H 0.4570 1.0202 0.5324 0.115 Uiso 1 1 calc R
H35b' H 0.5290 1.0713 0.5589 0.115 Uiso 1 1 calc R
C36' C 0.6201(8) 0.9467(10) 0.6002(8) 0.087(4) Uani 1 1 d .
H36a' H 0.6321 0.9508 0.5635 0.131 Uiso 1 1 calc R
H36b' H 0.6426 0.8966 0.6274 0.131 Uiso 1 1 calc R
H36c' H 0.6363 0.9976 0.6282 0.131 Uiso 1 1 calc R
Li1' Li 0.4381(7) 0.5400(9) 0.5954(7) 0.037(3) Uani 1 1 d .
Li2' Li 0.5000 0.8409(16) 0.5000 0.041(5) Uani 1 2 d S
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'
N N 0.0061 0.0033 '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
O2 Ce1 O2 72.5(3) 2_657 .
O2 Ce1 O1 81.76(19) 2_657 2_657
O2 Ce1 O1 92.94(19) . 2_657
O2 Ce1 O1 92.94(19) 2_657 .
O2 Ce1 O1 81.76(19) . .
O1 Ce1 O1 173.5(3) 2_657 .
O2 Ce1 O3 163.40(17) 2_657 2_657
O2 Ce1 O3 105.6(2) . 2_657
O1 Ce1 O3 114.83(19) 2_657 2_657
O1 Ce1 O3 70.54(19) . 2_657
O2 Ce1 O3 105.6(2) 2_657 .
O2 Ce1 O3 163.40(17) . .
O1 Ce1 O3 70.54(19) 2_657 .
O1 Ce1 O3 114.83(19) . .
O3 Ce1 O3 80.9(3) 2_657 .
O2 Ce1 Li2 36.25(14) 2_657 .
O2 Ce1 Li2 36.25(14) . .
O1 Ce1 Li2 86.73(13) 2_657 .
O1 Ce1 Li2 86.73(13) . .
O3 Ce1 Li2 139.53(14) 2_657 .
O3 Ce1 Li2 139.53(15) . .
O2 Ce1 Li1 128.3(3) 2_657 2_657
O2 Ce1 Li1 95.2(3) . 2_657
O1 Ce1 Li1 149.9(3) 2_657 2_657
O1 Ce1 Li1 35.4(3) . 2_657
O3 Ce1 Li1 35.1(3) 2_657 2_657
O3 Ce1 Li1 98.5(3) . 2_657
Li2 Ce1 Li1 116.1(3) . 2_657
O2 Ce1 Li1 95.2(3) 2_657 .
O2 Ce1 Li1 128.3(3) . .
O1 Ce1 Li1 35.4(3) 2_657 .
O1 Ce1 Li1 149.9(3) . .
O3 Ce1 Li1 98.5(3) 2_657 .
O3 Ce1 Li1 35.1(3) . .
Li2 Ce1 Li1 116.1(3) . .
Li1 Ce1 Li1 127.8(5) 2_657 .
C1 O1 Li1 130.3(6) . 2_657
C1 O1 Ce1 120.9(4) . .
Li1 O1 Ce1 98.0(5) 2_657 .
C20 O2 Li2 139.9(6) . .
C20 O2 Ce1 112.5(5) . .
Li2 O2 Ce1 97.4(6) . .
C21 O3 Li1 141.6(7) . .
C21 O3 Ce1 118.3(5) . .
Li1 O3 Ce1 97.9(5) . .
C31 N1 C33 116.2(10) . .
C31 N1 Li1 104.8(7) . .
C33 N1 Li1 110.0(8) . .
C34 N2 C32 115.1(11) . .
C34 N2 Li1 113.3(9) . .
C32 N2 Li1 104.6(7) . .
C35 N3 C36 113.0(13) . .
C35 N3 Li2 105.9(10) . .
C36 N3 Li2 109.3(9) . .
O1 C1 C10 122.5(6) . .
O1 C1 C2 119.0(7) . .
C10 C1 C2 118.5(7) . .
C3 C2 C1 121.8(8) . .
C2 C3 C4 120.7(7) . .
C9 C4 C3 118.8(8) . .
C9 C4 C5 118.7(8) . .
C3 C4 C5 122.3(8) . .
C6 C5 C4 121.7(8) . .
C5 C6 C7 120.0(8) . .
C8 C7 C6 120.2(9) . .
C7 C8 C9 120.9(8) . .
C4 C9 C8 118.4(7) . .
C4 C9 C10 120.0(7) . .
C8 C9 C10 121.6(7) . .
C1 C10 C9 120.1(6) . .
C1 C10 C11 120.9(6) . .
C9 C10 C11 119.0(6) . .
C20 C11 C12 119.2(7) . .
C20 C11 C10 119.9(7) . .
C12 C11 C10 120.9(6) . .
C11 C12 C13 122.7(7) . .
C11 C12 C17 121.3(7) . .
C13 C12 C17 116.0(7) . .
C14 C13 C12 121.5(8) . .
C13 C14 C15 122.1(8) . .
C16 C15 C14 119.1(8) . .
C15 C16 C17 120.4(8) . .
C18 C17 C16 120.7(8) . .
C18 C17 C12 118.4(8) . .
C16 C17 C12 120.9(8) . .
C19 C18 C17 120.6(7) . .
C18 C19 C20 121.5(8) . .
O2 C20 C11 121.3(7) . .
O2 C20 C19 119.8(7) . .
C11 C20 C19 118.9(7) . .
O3 C21 C30 121.6(6) . .
O3 C21 C22 119.9(7) . .
C30 C21 C22 118.5(7) . .
C23 C22 C21 123.0(7) . .
C22 C23 C24 120.3(6) . .
C23 C24 C29 119.3(7) . .
C23 C24 C25 121.9(7) . .
C29 C24 C25 118.7(7) . .
C26 C25 C24 121.6(7) . .
C25 C26 C27 119.6(8) . .
C28 C27 C26 120.4(8) . .
C27 C28 C29 122.1(7) . .
C28 C29 C30 123.2(6) . .
C28 C29 C24 117.5(7) . .
C30 C29 C24 119.2(7) . .
C21 C30 C29 119.5(6) . .
C21 C30 C30 120.0(5) . 2_657
C29 C30 C30 120.4(6) . 2_657
C32 C31 N1 113.3(10) . .
N2 C32 C31 113.6(10) . .
N3 C35 C35 113.8(9) . 2_657
O3 Li1 O1 93.5(6) . 2_657
O3 Li1 N2 116.2(8) . .
O1 Li1 N2 133.8(8) 2_657 .
O3 Li1 N1 119.1(8) . .
O1 Li1 N1 110.3(7) 2_657 .
N2 Li1 N1 86.3(6) . .
O3 Li1 Ce1 46.9(3) . .
O1 Li1 Ce1 46.6(3) 2_657 .
N2 Li1 Ce1 147.0(6) . .
N1 Li1 Ce1 126.3(6) . .
O2 Li2 O2 92.7(11) 2_657 .
O2 Li2 N3 138.7(3) 2_657 2_657
O2 Li2 N3 105.7(4) . 2_657
O2 Li2 N3 105.7(4) 2_657 .
O2 Li2 N3 138.7(3) . .
N3 Li2 N3 84.6(12) 2_657 .
O2 Li2 Ce1 46.3(6) 2_657 .
O2 Li2 Ce1 46.3(6) . .
N3 Li2 Ce1 137.7(6) 2_657 .
N3 Li2 Ce1 137.7(6) . .
O3' Ce1' O3' 83.8(3) . 2_656
O3' Ce1' O2' 163.60(17) . .
O3' Ce1' O2' 104.1(2) 2_656 .
O3' Ce1' O2' 104.1(2) . 2_656
O3' Ce1' O2' 163.60(18) 2_656 2_656
O2' Ce1' O2' 72.3(3) . 2_656
O3' Ce1' O1' 117.3(2) . .
O3' Ce1' O1' 70.6(2) 2_656 .
O2' Ce1' O1' 79.02(19) . .
O2' Ce1' O1' 93.06(19) 2_656 .
O3' Ce1' O1' 70.6(2) . 2_656
O3' Ce1' O1' 117.3(2) 2_656 2_656
O2' Ce1' O1' 93.06(19) . 2_656
O2' Ce1' O1' 79.02(19) 2_656 2_656
O1' Ce1' O1' 170.3(3) . 2_656
O3' Ce1' Li2' 138.09(14) . .
O3' Ce1' Li2' 138.09(14) 2_656 .
O2' Ce1' Li2' 36.13(15) . .
O2' Ce1' Li2' 36.13(15) 2_656 .
O1' Ce1' Li2' 85.13(13) . .
O1' Ce1' Li2' 85.13(13) 2_656 .
O3' Ce1' Li1' 100.6(3) . 2_656
O3' Ce1' Li1' 34.3(3) 2_656 2_656
O2' Ce1' Li1' 93.6(3) . 2_656
O2' Ce1' Li1' 129.3(3) 2_656 2_656
O1' Ce1' Li1' 36.3(3) . 2_656
O1' Ce1' Li1' 151.6(3) 2_656 2_656
Li2' Ce1' Li1' 115.5(2) . 2_656
O3' Ce1' Li1' 34.3(3) . .
O3' Ce1' Li1' 100.6(3) 2_656 .
O2' Ce1' Li1' 129.3(3) . .
O2' Ce1' Li1' 93.6(3) 2_656 .
O1' Ce1' Li1' 151.6(3) . .
O1' Ce1' Li1' 36.3(3) 2_656 .
Li2' Ce1' Li1' 115.5(2) . .
Li1' Ce1' Li1' 128.9(5) 2_656 .
C1' O1' Li1' 131.2(6) . 2_656
C1' O1' Ce1' 122.0(4) . .
Li1' O1' Ce1' 97.3(5) 2_656 .
C20' O2' Li2' 141.6(7) . .
C20' O2' Ce1' 112.8(5) . .
Li2' O2' Ce1' 96.4(6) . .
C21' O3' Li1' 140.4(7) . .
C21' O3' Ce1' 116.6(4) . .
Li1' O3' Ce1' 100.3(5) . .
C31' N1' C33' 112.9(8) . .
C31' N1' Li1' 105.0(7) . .
C33' N1' Li1' 118.8(8) . .
C34' N2' C32' 110.4(8) . .
C34' N2' Li1' 116.7(7) . .
C32' N2' Li1' 103.2(7) . .
C36' N3' C35' 114.0(12) . .
C36' N3' Li2' 113.6(9) . .
C35' N3' Li2' 103.5(9) . .
O1' C1' C10' 122.1(7) . .
O1' C1' C2' 120.3(7) . .
C10' C1' C2' 117.7(7) . .
C3' C2' C1' 121.8(8) . .
C2' C3' C4' 121.5(8) . .
C5' C4' C3' 122.5(8) . .
C5' C4' C9' 118.9(8) . .
C3' C4' C9' 118.6(8) . .
C6' C5' C4' 122.1(9) . .
C5' C6' C7' 119.7(8) . .
C8' C7' C6' 119.9(9) . .
C7' C8' C9' 122.0(8) . .
C8' C9' C4' 117.5(7) . .
C8' C9' C10' 123.2(7) . .
C4' C9' C10' 119.3(7) . .
C1' C10' C9' 121.1(7) . .
C1' C10' C11' 119.1(6) . .
C9' C10' C11' 119.8(6) . .
C20' C11' C12' 120.4(7) . .
C20' C11' C10' 118.2(6) . .
C12' C11' C10' 121.3(6) . .
C11' C12' C17' 119.5(7) . .
C11' C12' C13' 122.6(7) . .
C17' C12' C13' 117.9(7) . .
C14' C13' C12' 121.6(8) . .
C13' C14' C15' 121.1(8) . .
C16' C15' C14' 118.9(9) . .
C15' C16' C17' 121.9(9) . .
C18' C17' C12' 119.2(8) . .
C18' C17' C16' 122.3(8) . .
C12' C17' C16' 118.6(8) . .
C19' C18' C17' 121.7(8) . .
C18' C19' C20' 120.5(8) . .
O2' C20' C11' 122.5(7) . .
O2' C20' C19' 119.0(7) . .
C11' C20' C19' 118.5(7) . .
O3' C21' C30' 121.8(7) . .
O3' C21' C22' 119.9(7) . .
C30' C21' C22' 118.3(7) . .
C23' C22' C21' 122.6(7) . .
C22' C23' C24' 120.3(7) . .
C23' C24' C29' 119.5(7) . .
C23' C24' C25' 123.0(7) . .
C29' C24' C25' 117.6(7) . .
C26' C25' C24' 121.5(8) . .
C25' C26' C27' 120.1(8) . .
C28' C27' C26' 120.7(8) . .
C27' C28' C29' 120.8(7) . .
C28' C29' C24' 119.2(7) . .
C28' C29' C30' 121.3(7) . .
C24' C29' C30' 119.5(7) . .
C21' C30' C29' 119.4(6) . .
C21' C30' C30' 120.7(6) . 2_656
C29' C30' C30' 119.8(5) . 2_656
N1' C31' C32' 108.9(8) . .
N2' C32' C31' 110.6(9) . .
C35' C35' N3' 109.4(9) 2_656 .
O3' Li1' O1' 91.7(7) . 2_656
O3' Li1' N2' 113.3(7) . .
O1' Li1' N2' 142.4(7) 2_656 .
O3' Li1' N1' 119.3(7) . .
O1' Li1' N1' 107.6(7) 2_656 .
N2' Li1' N1' 84.9(6) . .
O3' Li1' Ce1' 45.3(4) . .
O1' Li1' Ce1' 46.5(3) 2_656 .
N2' Li1' Ce1' 150.1(6) . .
N1' Li1' Ce1' 122.5(5) . .
O2' Li2' O2' 94.9(12) 2_656 .
O2' Li2' N3' 135.8(3) 2_656 .
O2' Li2' N3' 105.5(4) . .
O2' Li2' N3' 105.5(4) 2_656 2_656
O2' Li2' N3' 135.8(3) . 2_656
N3' Li2' N3' 86.6(11) . 2_656
O2' Li2' Ce1' 47.5(6) 2_656 .
O2' Li2' Ce1' 47.5(6) . .
N3' Li2' Ce1' 136.7(6) . .
N3' Li2' Ce1' 136.7(6) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.354(6) 2_657
Ce1 O2 2.354(6) .
Ce1 O1 2.380(5) 2_657
Ce1 O1 2.380(5) .
Ce1 O3 2.393(6) 2_657
Ce1 O3 2.393(6) .
Ce1 Li2 3.23(3) .
Ce1 Li1 3.245(12) 2_657
Ce1 Li1 3.245(12) .
O1 C1 1.338(9) .
O1 Li1 1.899(15) 2_657
O2 C20 1.323(9) .
O2 Li2 1.923(19) .
O3 C21 1.324(10) .
O3 Li1 1.886(15) .
N1 C31 1.464(13) .
N1 C33 1.464(15) .
N1 Li1 2.094(15) .
N2 C34 1.439(15) .
N2 C32 1.441(15) .
N2 Li1 2.066(15) .
N3 C35 1.41(2) .
N3 C36 1.460(18) .
N3 Li2 2.11(2) .
C1 C10 1.386(10) .
C1 C2 1.440(10) .
C2 C3 1.356(13) .
C3 C4 1.420(13) .
C4 C9 1.413(10) .
C4 C5 1.427(12) .
C5 C6 1.346(14) .
C6 C7 1.412(13) .
C7 C8 1.374(11) .
C8 C9 1.425(11) .
C9 C10 1.437(10) .
C10 C11 1.502(9) .
C11 C20 1.390(10) .
C11 C12 1.417(11) .
C12 C13 1.421(11) .
C12 C17 1.432(11) .
C13 C14 1.347(12) .
C14 C15 1.399(13) .
C15 C16 1.366(14) .
C16 C17 1.406(13) .
C17 C18 1.408(13) .
C18 C19 1.364(13) .
C19 C20 1.454(11) .
C21 C30 1.390(10) .
C21 C22 1.427(10) .
C22 C23 1.327(12) .
C23 C24 1.404(11) .
C24 C29 1.431(9) .
C24 C25 1.430(11) .
C25 C26 1.343(13) .
C26 C27 1.429(12) .
C27 C28 1.348(11) .
C28 C29 1.420(11) .
C29 C30 1.427(11) .
C30 C30 1.521(12) 2_657
C31 C32 1.465(17) .
C35 C35 1.51(3) 2_657
Li1 O1 1.899(15) 2_657
Li2 O2 1.923(18) 2_657
Li2 N3 2.11(2) 2_657
Ce1' O3' 2.373(7) .
Ce1' O3' 2.373(7) 2_656
Ce1' O2' 2.399(6) .
Ce1' O2' 2.399(6) 2_656
Ce1' O1' 2.399(5) .
Ce1' O1' 2.399(5) 2_656
Ce1' Li2' 3.24(3) .
Ce1' Li1' 3.283(14) 2_656
Ce1' Li1' 3.283(14) .
O1' C1' 1.325(9) .
O1' Li1' 1.958(15) 2_656
O2' C20' 1.327(9) .
O2' Li2' 1.920(18) .
O3' C21' 1.325(10) .
O3' Li1' 1.882(15) .
N1' C31' 1.439(11) .
N1' C33' 1.463(12) .
N1' Li1' 2.113(16) .
N2' C34' 1.462(12) .
N2' C32' 1.470(13) .
N2' Li1' 2.104(15) .
N3' C36' 1.434(17) .
N3' C35' 1.52(2) .
N3' Li2' 2.09(2) .
C1' C10' 1.404(10) .
C1' C2' 1.432(11) .
C2' C3' 1.354(13) .
C3' C4' 1.416(12) .
C4' C5' 1.412(12) .
C4' C9' 1.422(10) .
C5' C6' 1.347(15) .
C6' C7' 1.400(15) .
C7' C8' 1.374(12) .
C8' C9' 1.406(11) .
C9' C10' 1.427(10) .
C10' C11' 1.510(10) .
C11' C20' 1.393(10) .
C11' C12' 1.408(10) .
C12' C17' 1.412(11) .
C12' C13' 1.416(10) .
C13' C14' 1.367(11) .
C14' C15' 1.389(14) .
C15' C16' 1.369(14) .
C16' C17' 1.425(13) .
C17' C18' 1.394(13) .
C18' C19' 1.350(14) .
C19' C20' 1.433(12) .
C21' C30' 1.382(10) .
C21' C22' 1.433(11) .
C22' C23' 1.351(13) .
C23' C24' 1.399(12) .
C24' C29' 1.415(10) .
C24' C25' 1.436(11) .
C25' C26' 1.362(14) .
C26' C27' 1.388(13) .
C27' C28' 1.370(10) .
C28' C29' 1.417(10) .
C29' C30' 1.454(10) .
C30' C30' 1.494(12) 2_656
C31' C32' 1.503(14) .
C35' C35' 1.47(3) 2_656
Li1' O1' 1.958(15) 2_656
Li2' O2' 1.920(18) 2_656
Li2' N3' 2.09(2) 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333296
