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#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/93/7009327.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_7009327
loop_
_publ_author_name
'Deacon, Glen B.'
'Feng, Tiecheng'
'Forsyth, Craig M.'
'Gitlits, Alex'
'Hockless, David C. R.'
'Shen, Qi'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 A simple synthesis and a structural survey of homoleptic rare
 earth(III) 2,6-diphenylphenolates
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/a910277i
_journal_year                    2000
_chemical_formula_sum            'C54 H39 Ce O3'
_chemical_formula_weight         875.97
_chemical_name_systematic
; 
 Tris(2,6-diphenylphenolato)cerium(III) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.029(1)
_cell_angle_beta                 92.403(1)
_cell_angle_gamma                100.750(1)
_cell_formula_units_Z            2
_cell_length_a                   15.5685(4)
_cell_length_b                   13.3666(3)
_cell_length_c                   10.9262(1)
_cell_measurement_temperature    123(2)
_cell_volume                     1987.42(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemans, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Enraf Nonius CCD'
_diffrn_measurement_method       '180 x 1 deg phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17742
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       N/A
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+1.9874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                9570
_reflns_number_total             10596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910277i.txt
_cod_data_source_block           xvcb
_cod_original_cell_volume        1987.4(7)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7009327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.721710(8) -0.795528(11) -1.768772(13) 0.01523(5) Uani 1 1 d . . .
O1 O -0.77493(13) -0.65941(15) -1.79074(19) 0.0219(4) Uani 1 1 d . . .
O2 O -0.58074(11) -0.73078(16) -1.67967(18) 0.0207(4) Uani 1 1 d . . .
O3 O -0.79393(12) -0.96569(15) -1.92054(19) 0.0223(4) Uani 1 1 d . . .
C11 C -0.81871(16) -0.5801(2) -1.7203(3) 0.0179(5) Uani 1 1 d . . .
C12 C -0.84295(16) -0.5706(2) -1.5935(3) 0.0197(5) Uani 1 1 d . . .
C121 C -0.81997(17) -0.6564(2) -1.5537(3) 0.0192(5) Uani 1 1 d . . .
C122 C -0.73832(17) -0.6372(2) -1.4789(3) 0.0215(5) Uani 1 1 d . . .
H122 H -0.6989 -0.5643 -1.4426 0.026 Uiso 1 1 calc R . .
C123 C -0.71424(18) -0.7242(2) -1.4571(3) 0.0250(5) Uani 1 1 d . . .
H123 H -0.6588 -0.7098 -1.4054 0.030 Uiso 1 1 calc R . .
C124 C -0.77085(19) -0.8317(2) -1.5104(3) 0.0253(5) Uani 1 1 d . . .
H124 H -0.7541 -0.8909 -1.4959 0.030 Uiso 1 1 calc R . .
C125 C -0.85219(18) -0.8521(2) -1.5850(3) 0.0271(6) Uani 1 1 d . . .
H125 H -0.8911 -0.9255 -1.6219 0.033 Uiso 1 1 calc R . .
C126 C -0.87685(17) -0.7652(2) -1.6058(3) 0.0235(5) Uani 1 1 d . . .
H126 H -0.9329 -0.7797 -1.6560 0.028 Uiso 1 1 calc R . .
C13 C -0.88751(18) -0.4887(2) -1.5156(3) 0.0249(5) Uani 1 1 d . . .
H13 H -0.9023 -0.4825 -1.4295 0.030 Uiso 1 1 calc R . .
C14 C -0.91059(19) -0.4154(2) -1.5643(3) 0.0280(6) Uani 1 1 d . . .
H14 H -0.9414 -0.3591 -1.5120 0.034 Uiso 1 1 calc R . .
C15 C -0.88794(18) -0.4258(2) -1.6904(3) 0.0261(6) Uani 1 1 d . . .
H15 H -0.9046 -0.3767 -1.7242 0.031 Uiso 1 1 calc R . .
C16 C -0.84164(17) -0.5060(2) -1.7685(3) 0.0205(5) Uani 1 1 d . . .
C161 C -0.8147(2) -0.5116(2) -1.9001(3) 0.0248(5) Uani 1 1 d . . .
C162 C -0.8745(3) -0.5583(3) -2.0186(3) 0.0423(8) Uani 1 1 d . . .
H162 H -0.9344 -0.5897 -2.0186 0.051 Uiso 1 1 calc R . .
C163 C -0.8458(4) -0.5591(3) -2.1397(4) 0.0564(12) Uani 1 1 d . . .
H163 H -0.8860 -0.5938 -2.2227 0.068 Uiso 1 1 calc R . .
C164 C -0.7596(3) -0.5094(3) -2.1373(4) 0.0545(11) Uani 1 1 d . . .
H164 H -0.7412 -0.5068 -2.2179 0.065 Uiso 1 1 calc R . .
C165 C -0.7005(3) -0.4638(4) -2.0205(4) 0.0508(10) Uani 1 1 d . . .
H165 H -0.6409 -0.4306 -2.0203 0.061 Uiso 1 1 calc R . .
C166 C -0.7273(2) -0.4658(3) -1.9026(4) 0.0393(8) Uani 1 1 d . . .
H166 H -0.6855 -0.4355 -1.8221 0.047 Uiso 1 1 calc R . .
C21 C -0.49620(15) -0.7254(2) -1.6973(3) 0.0167(4) Uani 1 1 d . . .
C22 C -0.47225(16) -0.7594(2) -1.8311(3) 0.0192(5) Uani 1 1 d . . .
C221 C -0.54275(17) -0.8033(2) -1.9506(3) 0.0204(5) Uani 1 1 d . . .
C222 C -0.60599(17) -0.7417(2) -1.9534(3) 0.0218(5) Uani 1 1 d . . .
H222 H -0.6026 -0.6685 -1.8786 0.026 Uiso 1 1 calc R . .
C223 C -0.67343(19) -0.7850(3) -2.0631(3) 0.0271(6) Uani 1 1 d . . .
H223 H -0.7152 -0.7415 -2.0632 0.033 Uiso 1 1 calc R . .
C224 C -0.6795(2) -0.8920(3) -2.1724(3) 0.0319(6) Uani 1 1 d . . .
H224 H -0.7263 -0.9228 -2.2466 0.038 Uiso 1 1 calc R . .
C225 C -0.6173(2) -0.9539(3) -2.1732(3) 0.0339(7) Uani 1 1 d . . .
H225 H -0.6211 -1.0269 -2.2485 0.041 Uiso 1 1 calc R . .
C226 C -0.5491(2) -0.9096(2) -2.0639(3) 0.0278(6) Uani 1 1 d . . .
H226 H -0.5063 -0.9523 -2.0664 0.033 Uiso 1 1 calc R . .
C23 C -0.38384(18) -0.7567(2) -1.8485(3) 0.0264(6) Uani 1 1 d . . .
H23 H -0.3675 -0.7798 -1.9380 0.032 Uiso 1 1 calc R . .
C24 C -0.31926(18) -0.7208(3) -1.7369(3) 0.0290(6) Uani 1 1 d . . .
H24 H -0.2591 -0.7183 -1.7501 0.035 Uiso 1 1 calc R . .
C25 C -0.34286(17) -0.6886(2) -1.6061(3) 0.0246(5) Uani 1 1 d . . .
H25 H -0.2986 -0.6651 -1.5302 0.030 Uiso 1 1 calc R . .
C26 C -0.43096(16) -0.6904(2) -1.5846(3) 0.0190(5) Uani 1 1 d . . .
C261 C -0.45804(16) -0.6622(2) -1.4459(3) 0.0194(5) Uani 1 1 d . . .
C262 C -0.4572(2) -0.7375(2) -1.3896(3) 0.0291(6) Uani 1 1 d . . .
H262 H -0.4358 -0.8045 -1.4377 0.035 Uiso 1 1 calc R . .
C263 C -0.4873(2) -0.7164(3) -1.2640(3) 0.0360(7) Uani 1 1 d . . .
H263 H -0.4872 -0.7696 -1.2282 0.043 Uiso 1 1 calc R . .
C264 C -0.5172(2) -0.6189(3) -1.1916(3) 0.0314(6) Uani 1 1 d . . .
H264 H -0.5375 -0.6042 -1.1059 0.038 Uiso 1 1 calc R . .
C265 C -0.51714(19) -0.5423(2) -1.2455(3) 0.0258(5) Uani 1 1 d . . .
H265 H -0.5374 -0.4746 -1.1961 0.031 Uiso 1 1 calc R . .
C266 C -0.48790(18) -0.5636(2) -1.3704(3) 0.0214(5) Uani 1 1 d . . .
H266 H -0.4882 -0.5099 -1.4055 0.026 Uiso 1 1 calc R . .
C31 C -0.82894(16) -1.0779(2) -1.9853(2) 0.0178(5) Uani 1 1 d . . .
C32 C -0.80997(17) -1.1493(2) -1.9292(3) 0.0196(5) Uani 1 1 d . . .
C321 C -0.74660(18) -1.1021(2) -1.8007(3) 0.0211(5) Uani 1 1 d . . .
C322 C -0.66511(17) -1.0280(2) -1.7813(3) 0.0219(5) Uani 1 1 d . . .
H322 H -0.6500 -1.0071 -1.8515 0.026 Uiso 1 1 calc R . .
C323 C -0.60586(19) -0.9846(2) -1.6620(3) 0.0269(6) Uani 1 1 d . . .
H323 H -0.5512 -0.9338 -1.6508 0.032 Uiso 1 1 calc R . .
C324 C -0.6266(2) -1.0155(2) -1.5588(3) 0.0288(6) Uani 1 1 d . . .
H324 H -0.5866 -0.9852 -1.4763 0.035 Uiso 1 1 calc R . .
C325 C -0.7061(2) -1.0911(2) -1.5775(3) 0.0284(6) Uani 1 1 d . . .
H325 H -0.7200 -1.1138 -1.5083 0.034 Uiso 1 1 calc R . .
C326 C -0.7655(2) -1.1335(2) -1.6967(3) 0.0261(5) Uani 1 1 d . . .
H326 H -0.8198 -1.1848 -1.7078 0.031 Uiso 1 1 calc R . .
C33 C -0.85105(18) -1.2658(2) -1.9948(3) 0.0227(5) Uani 1 1 d . . .
H33 H -0.8394 -1.3136 -1.9555 0.027 Uiso 1 1 calc R . .
C34 C -0.90842(18) -1.3123(2) -2.1163(3) 0.0246(5) Uani 1 1 d . . .
H34 H -0.9367 -1.3913 -2.1595 0.030 Uiso 1 1 calc R . .
C35 C -0.92428(17) -1.2424(2) -2.1745(3) 0.0220(5) Uani 1 1 d . . .
H35 H -0.9623 -1.2749 -2.2593 0.026 Uiso 1 1 calc R . .
C36 C -0.88567(16) -1.1255(2) -2.1114(3) 0.0184(5) Uani 1 1 d . . .
C361 C -0.90317(16) -1.0528(2) -2.1761(3) 0.0200(5) Uani 1 1 d . . .
C362 C -0.92929(18) -0.9504(2) -2.1026(3) 0.0255(5) Uani 1 1 d . . .
H362 H -0.9365 -0.9263 -2.0087 0.031 Uiso 1 1 calc R . .
C363 C -0.9450(2) -0.8834(3) -2.1654(4) 0.0333(7) Uani 1 1 d . . .
H363 H -0.9633 -0.8145 -2.1144 0.040 Uiso 1 1 calc R . .
C364 C -0.9339(2) -0.9169(3) -2.3017(4) 0.0345(7) Uani 1 1 d . . .
H364 H -0.9435 -0.8704 -2.3439 0.041 Uiso 1 1 calc R . .
C365 C -0.9088(2) -1.0188(3) -2.3765(3) 0.0318(6) Uani 1 1 d . . .
H365 H -0.9021 -1.0426 -2.4706 0.038 Uiso 1 1 calc R . .
C366 C -0.89343(18) -1.0863(2) -2.3147(3) 0.0244(5) Uani 1 1 d . . .
H366 H -0.8761 -1.1558 -2.3668 0.029 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O3 Ce1 O2 130.55(8) . . ?
O3 Ce1 O1 111.21(7) . . ?
O2 Ce1 O1 110.38(8) . . ?
O3 Ce1 C121 117.14(8) . . ?
O2 Ce1 C121 106.03(8) . . ?
O1 Ce1 C121 60.41(7) . . ?
O3 Ce1 C222 97.59(8) . . ?
O2 Ce1 C222 66.84(7) . . ?
O1 Ce1 C222 77.56(8) . . ?
C121 Ce1 C222 132.28(7) . . ?
O3 Ce1 C122 134.81(8) . . ?
O2 Ce1 C122 80.13(8) . . ?
O1 Ce1 C122 76.86(7) . . ?
C121 Ce1 C122 27.11(7) . . ?
C222 Ce1 C122 127.10(8) . . ?
O3 Ce1 C126 90.95(8) . . ?
O2 Ce1 C126 125.51(7) . . ?
O1 Ce1 C126 74.18(7) . . ?
C121 Ce1 C126 26.97(7) . . ?
C222 Ce1 C126 151.69(7) . . ?
C122 Ce1 C126 46.98(8) . . ?
O3 Ce1 C123 120.54(8) . . ?
O2 Ce1 C123 73.30(8) . . ?
O1 Ce1 C123 103.12(8) . . ?
C121 Ce1 C123 47.08(7) . . ?
C222 Ce1 C123 137.18(8) . . ?
C122 Ce1 C123 26.40(7) . . ?
C126 Ce1 C123 53.74(8) . . ?
O3 Ce1 C125 81.08(8) . . ?
O2 Ce1 C125 116.22(7) . . ?
O1 Ce1 C125 100.17(7) . . ?
C121 Ce1 C125 46.85(7) . . ?
C222 Ce1 C125 176.81(7) . . ?
C122 Ce1 C125 53.93(8) . . ?
C126 Ce1 C125 25.99(7) . . ?
C123 Ce1 C125 45.33(8) . . ?
O3 Ce1 C124 94.99(8) . . ?
O2 Ce1 C124 91.00(7) . . ?
O1 Ce1 C124 114.70(7) . . ?
C121 Ce1 C124 54.40(7) . . ?
C222 Ce1 C124 157.68(7) . . ?
C122 Ce1 C124 46.08(7) . . ?
C126 Ce1 C124 45.66(7) . . ?
C123 Ce1 C124 25.61(8) . . ?
C125 Ce1 C124 25.48(7) . . ?
C11 O1 Ce1 138.23(16) . . ?
C21 O2 Ce1 149.19(16) . . ?
C31 O3 Ce1 162.89(17) . . ?
O1 C11 C16 122.1(2) . . ?
O1 C11 C12 119.1(2) . . ?
C16 C11 C12 118.8(2) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 C121 123.4(2) . . ?
C11 C12 C121 115.2(2) . . ?
C122 C121 C126 118.2(2) . . ?
C122 C121 C12 121.9(2) . . ?
C126 C121 C12 119.4(2) . . ?
C122 C121 Ce1 77.23(15) . . ?
C126 C121 Ce1 79.22(15) . . ?
C12 C121 Ce1 106.93(16) . . ?
C123 C122 C121 120.7(2) . . ?
C123 C122 Ce1 80.94(16) . . ?
C121 C122 Ce1 75.66(15) . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 Ce1 79.98(17) . . ?
C122 C123 Ce1 72.66(15) . . ?
C123 C124 C125 119.6(3) . . ?
C123 C124 Ce1 74.41(16) . . ?
C125 C124 Ce1 75.99(17) . . ?
C124 C125 C126 120.2(3) . . ?
C124 C125 Ce1 78.54(16) . . ?
C126 C125 Ce1 73.29(16) . . ?
C125 C126 C121 120.9(2) . . ?
C125 C126 Ce1 80.72(17) . . ?
C121 C126 Ce1 73.81(15) . . ?
C12 C13 C14 119.7(3) . . ?
C15 C14 C13 119.1(2) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C161 120.8(2) . . ?
C11 C16 C161 120.1(2) . . ?
C162 C161 C166 119.1(3) . . ?
C162 C161 C16 121.9(3) . . ?
C166 C161 C16 119.0(3) . . ?
C161 C162 C163 119.6(4) . . ?
C164 C163 C162 119.8(4) . . ?
C165 C164 C163 120.7(4) . . ?
C164 C165 C166 119.9(4) . . ?
C165 C166 C161 120.9(3) . . ?
O2 C21 C26 120.3(2) . . ?
O2 C21 C22 119.8(2) . . ?
C26 C21 C22 119.8(2) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C221 121.6(2) . . ?
C21 C22 C221 119.2(2) . . ?
C226 C221 C222 117.4(2) . . ?
C226 C221 C22 120.6(2) . . ?
C222 C221 C22 122.0(2) . . ?
C223 C222 C221 121.6(3) . . ?
C223 C222 Ce1 94.31(17) . . ?
C221 C222 Ce1 98.26(16) . . ?
C224 C223 C222 119.8(3) . . ?
C225 C224 C223 119.8(3) . . ?
C224 C225 C226 120.3(3) . . ?
C225 C226 C221 121.1(3) . . ?
C24 C23 C22 121.0(3) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 C261 121.4(2) . . ?
C21 C26 C261 119.1(2) . . ?
C262 C261 C266 117.5(3) . . ?
C262 C261 C26 120.2(2) . . ?
C266 C261 C26 122.2(2) . . ?
C261 C262 C263 121.2(3) . . ?
C264 C263 C262 120.3(3) . . ?
C263 C264 C265 119.1(3) . . ?
C266 C265 C264 120.6(3) . . ?
C265 C266 C261 121.2(2) . . ?
O3 C31 C32 120.5(2) . . ?
O3 C31 C36 119.7(2) . . ?
C32 C31 C36 119.8(2) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 C321 119.8(2) . . ?
C31 C32 C321 120.6(2) . . ?
C326 C321 C322 117.6(2) . . ?
C326 C321 C32 120.8(2) . . ?
C322 C321 C32 121.6(2) . . ?
C323 C322 C321 121.6(3) . . ?
C322 C323 C324 119.9(3) . . ?
C325 C324 C323 119.5(3) . . ?
C324 C325 C326 120.4(3) . . ?
C325 C326 C321 121.1(3) . . ?
C34 C33 C32 120.9(2) . . ?
C33 C34 C35 119.4(2) . . ?
C34 C35 C36 121.6(2) . . ?
C35 C36 C31 118.7(2) . . ?
C35 C36 C361 120.6(2) . . ?
C31 C36 C361 120.7(2) . . ?
C362 C361 C366 118.2(2) . . ?
C362 C361 C36 121.9(2) . . ?
C366 C361 C36 119.9(2) . . ?
C363 C362 C361 120.9(3) . . ?
C364 C363 C362 120.2(3) . . ?
C363 C364 C365 119.7(3) . . ?
C364 C365 C366 120.4(3) . . ?
C365 C366 C361 120.7(3) . . ?
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 O3 2.183(2) . ?
Ce1 O2 2.2105(19) . ?
Ce1 O1 2.2323(18) . ?
Ce1 C121 2.975(3) . ?
Ce1 C222 2.989(3) . ?
Ce1 C122 2.995(3) . ?
Ce1 C126 3.043(3) . ?
Ce1 C123 3.098(3) . ?
Ce1 C125 3.135(3) . ?
Ce1 C124 3.167(3) . ?
O1 C11 1.333(3) . ?
O2 C21 1.331(3) . ?
O3 C31 1.334(3) . ?
C11 C16 1.401(3) . ?
C11 C12 1.409(4) . ?
C12 C13 1.385(3) . ?
C12 C121 1.487(3) . ?
C121 C122 1.399(4) . ?
C121 C126 1.405(4) . ?
C122 C123 1.395(4) . ?
C123 C124 1.390(4) . ?
C124 C125 1.390(4) . ?
C125 C126 1.392(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.390(4) . ?
C16 C161 1.489(4) . ?
C161 C162 1.380(4) . ?
C161 C166 1.391(5) . ?
C162 C163 1.410(6) . ?
C163 C164 1.375(7) . ?
C164 C165 1.363(6) . ?
C165 C166 1.381(5) . ?
C21 C26 1.407(3) . ?
C21 C22 1.417(3) . ?
C22 C23 1.393(4) . ?
C22 C221 1.490(4) . ?
C221 C226 1.398(4) . ?
C221 C222 1.405(4) . ?
C222 C223 1.390(4) . ?
C223 C224 1.386(4) . ?
C224 C225 1.385(5) . ?
C225 C226 1.393(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.399(4) . ?
C26 C261 1.493(4) . ?
C261 C262 1.392(4) . ?
C261 C266 1.393(4) . ?
C262 C263 1.396(5) . ?
C263 C264 1.375(5) . ?
C264 C265 1.387(4) . ?
C265 C266 1.382(4) . ?
C31 C32 1.406(3) . ?
C31 C36 1.415(3) . ?
C32 C33 1.399(4) . ?
C32 C321 1.488(4) . ?
C321 C326 1.398(4) . ?
C321 C322 1.400(4) . ?
C322 C323 1.386(4) . ?
C323 C324 1.391(4) . ?
C324 C325 1.388(4) . ?
C325 C326 1.389(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.395(3) . ?
C36 C361 1.484(3) . ?
C361 C362 1.397(4) . ?
C361 C366 1.403(4) . ?
C362 C363 1.392(4) . ?
C363 C364 1.384(5) . ?
C364 C365 1.387(5) . ?
C365 C366 1.389(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153663
