data_shelxl
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'C38 H30 Ce N9 O11'
_chemical_formula_weight 928.83
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'
'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 C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 18.5544(5)
_cell_length_b 13.5066(4)
_cell_length_c 16.1009(4)
_cell_angle_alpha 90.00
_cell_angle_beta 102.9450(10)
_cell_angle_gamma 90.00
_cell_volume 3932.45(19)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 5523
_cell_measurement_theta_min 2.252
_cell_measurement_theta_max 32.318
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.20
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.569
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1868
_exptl_absorpt_coefficient_mu 1.230
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.7036
_exptl_absorpt_correction_T_max 0.7995
_exptl_absorpt_process_details 'SADABS (Bruker, 2004)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_typeMoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Brukeraxs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method '\w and \f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 17721
_diffrn_reflns_av_R_equivalents 0.0283
_diffrn_reflns_av_sigmaI/netI 0.0207
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 2.25
_diffrn_reflns_theta_max 24.99
_reflns_number_total 3449
_reflns_number_gt 3291
_reflns_threshold_expression>2sigma(I)
_computing_data_collection 'APEX2 (Bruker, 2004)'
_computing_cell_refinement 'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction 'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution 'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material 'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ >2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coefFsqd
_refine_ls_matrix_type full
_refine_ls_weighting_schemecalc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+2.2580P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondarydifmap
_atom_sites_solution_hydrogensgeom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 3449
_refine_ls_number_parameters 298
_refine_ls_number_restraints 56
_refine_ls_R_factor_all 0.0199
_refine_ls_R_factor_gt 0.0183
_refine_ls_wR_factor_ref 0.0443
_refine_ls_wR_factor_gt 0.0436
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_restrained_S_all 1.065
_refine_ls_shift/su_max 0.001
_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
C1 C -0.12314(9) 0.40715(14) 0.56130(11) 0.0331(4) Uani 1 1 d . . .
C2 C -0.19582(10) 0.41342(15) 0.50082(11) 0.0367(4) Uani 1 1 d . . .
C3 C -0.23970(12) 0.49491(18) 0.50733(15) 0.0599(6) Uani 1 1 d . . .
H3 H -0.2229 0.5430 0.5485 0.072 Uiso 1 1 calcR . .
C4 C -0.30771(13) 0.5048(2) 0.45328(18) 0.0782(8) Uani 1 1 d . . .
H4 H -0.3365 0.5602 0.4572 0.094 Uiso 1 1 calcR . .
C5 C -0.33364(13) 0.4332(2) 0.39325(17) 0.0699(8) Uani 1 1 d . . .
H6 H -0.3800 0.4402 0.3569 0.084 Uiso 1 1 calcR . .
C6 C -0.29146(12) 0.3521(2) 0.38710(14) 0.0603(6) Uani 1 1 d . . .
H7 H -0.3093 0.3035 0.3468 0.072 Uiso 1 1 calcR . .
C7 C -0.22228(11) 0.34160(17) 0.44054(13) 0.0466(5) Uani 1 1 d . . .
H8 H -0.1936 0.2863 0.4359 0.056 Uiso 1 1 calcR . .
C8 C 0.05104(10) 0.30555(14) 0.57325(11) 0.0354(4) Uani 1 1 d . . .
C9 C 0.03810(10) 0.23564(15) 0.50039(11) 0.0391(4) Uani 1 1 d . . .
C10 C -0.00999(12) 0.15799(15) 0.50102(13) 0.0501(5) Uani 1 1 d . . .
H11 H -0.0312 0.1488 0.5476 0.060 Uiso 1 1 calcR . .
C11 C -0.02674(14) 0.09394(17) 0.43267(15) 0.0599(6) Uani 1 1 d . . .
H12 H -0.0592 0.0416 0.4333 0.072 Uiso 1 1 calcR . .
C12 C 0.00409(14) 0.10696(18) 0.36419(14) 0.0606(6) Uani 1 1 d . . .
H13 H -0.0073 0.0634 0.3184 0.073 Uiso 1 1 calcR . .
C13 C 0.05191(13) 0.18411(19) 0.36240(13) 0.0557(6) Uani 1 1 d . . .
H14 H 0.0725 0.1928 0.3153 0.067 Uiso 1 1 calcR . .
C14 C 0.06955(11) 0.24893(17) 0.43054(12) 0.0448(5) Uani 1 1 d . . .
H15 H 0.1022 0.3010 0.4296 0.054 Uiso 1 1 calcR . .
C15 C 0.12546(10) 0.31775(15) 0.62995(12) 0.0393(4) Uani 1 1 d . . .
C16 C 0.18317(12) 0.25567(19) 0.62403(14) 0.0573(6) Uani 1 1 d . . .
H17 H 0.1762 0.2051 0.5838 0.069 Uiso 1 1 calcR . .
C17 C 0.25146(12) 0.2696(2) 0.67859(17) 0.0716(8) Uani 1 1 d . . .
H18 H 0.2906 0.2272 0.6770 0.086 Uiso 1 1 calcR . .
C18 C 0.26035(12) 0.3466(2) 0.73467(16) 0.0676(7) Uani 1 1 d . . .
H19 H 0.3062 0.3592 0.7703 0.081 Uiso 1 1 calcR . .
C19 C 0.20020(12) 0.40561(19) 0.73776(14) 0.0555(6) Uani 1 1 d . . .
H20 H 0.2070 0.4580 0.7762 0.067 Uiso 1 1 calcR . .
N1 N 0.13288(8) 0.39149(13) 0.68862(10) 0.0445(4) Uani 1 1 d . . .
N2 N -0.00096(7) 0.35712(11) 0.59332(9) 0.0332(3) Uani 1 1 d . . .
N3 N -0.06935(7) 0.35589(11) 0.53759(9) 0.0343(3) Uani 1 1 d . . .
H3A H -0.0770 0.3239 0.4902 0.041 Uiso 1 1 calcR . .
N5 N 0.0000 0.21168(18) 0.7500 0.0420(5) Uani 1 2 d S . .
O1 O -0.11266(7) 0.44759(10) 0.63153(8) 0.0412(3) Uani 1 1 d .A .
O5 O 0.05816(7) 0.26054(11) 0.77668(9) 0.0456(3) Uani 1 1 d .A .
Ce1 Ce 0.0000 0.442573(10) 0.7500 0.02992(6) Uani 1 2 d S . .
N4 N -0.06961(8) 0.61978(12) 0.82066(10) 0.0382(4) Uani 1 1 d U . .
O3 O -0.09981(8) 0.68927(11) 0.84841(9) 0.0529(4) Uani 1 1 d .A .
O2 O -0.0866(10) 0.6057(13) 0.7432(10) 0.0405(18) Uani 0.68(8) 1 d PU A 1
O4 O -0.0202(12) 0.5650(15) 0.8687(13) 0.0395(19) Uani 0.68(8) 1 d PU A 1
O2' O -0.0761(18) 0.589(3) 0.740(2) 0.038(3) Uani 0.32(8) 1 d PU A 2
O4' O -0.034(2) 0.564(3) 0.871(3) 0.035(3) Uani 0.32(8) 1 d PU A 2
O6 O 0.0000 0.1216(9) 0.7500 0.046(5) Uani 0.56(6) 2 d SPU B 3
O6' O -0.0172(17) 0.1226(11) 0.7712(19) 0.047(5) Uani 0.22(3) 1 d PU . 4
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0328(9) 0.0359(10) 0.0276(9) 0.0011(8) 0.0007(7) 0.0017(8)
C2 0.0313(9) 0.0464(11) 0.0288(9) 0.0004(8) -0.0011(7) 0.0024(8)
C3 0.0475(13) 0.0597(15) 0.0605(14) -0.0143(12) -0.0136(10) 0.0152(11)
C4 0.0518(14) 0.083(2) 0.0840(19) -0.0107(16) -0.0187(13) 0.0297(14)
C5 0.0387(12) 0.101(2) 0.0576(15) -0.0017(14) -0.0159(11) 0.0065(13)
C6 0.0403(12) 0.0866(19) 0.0465(12) -0.0178(12) -0.0060(9) -0.0102(12)
C7 0.0367(10) 0.0581(14) 0.0417(11) -0.0106(10) 0.0019(8) -0.0001(9)
C8 0.0359(10) 0.0392(11) 0.0304(9) 0.0007(8) 0.0059(7) 0.0041(8)
C9 0.0412(10) 0.0417(11) 0.0322(9) 0.0016(8) 0.0034(8) 0.0121(9)
C10 0.0665(14) 0.0431(13) 0.0396(11) 0.0049(9) 0.0093(10) 0.0041(11)
C11 0.0823(17) 0.0386(12) 0.0507(14) 0.0012(11) -0.0024(12) 0.0011(12)
C12 0.0801(17) 0.0511(15) 0.0421(12) -0.0095(11) -0.0044(11) 0.0206(13)
C13 0.0607(14) 0.0694(16) 0.0361(11) -0.0039(11) 0.0089(10) 0.0234(12)
C14 0.0405(11) 0.0538(13) 0.0386(10) -0.0014(9) 0.0054(8) 0.0124(9)
C15 0.0336(10) 0.0489(12) 0.0346(10) 0.0034(9) 0.0055(8) 0.0049(8)
C16 0.0445(12) 0.0743(17) 0.0511(13) -0.0083(12) 0.0065(10) 0.0136(11)
C17 0.0368(12) 0.104(2) 0.0714(16) -0.0042(16) 0.0061(11) 0.0204(13)
C18 0.0332(12) 0.107(2) 0.0585(14) -0.0025(15) 0.0009(10) -0.0031(12)
C19 0.0403(12) 0.0741(16) 0.0485(12) -0.0048(12) 0.0020(9) -0.0081(11)
N1 0.0350(9) 0.0547(11) 0.0411(9) 0.0013(8) 0.0025(7) -0.0008(8)
N2 0.0286(8) 0.0417(9) 0.0265(7) -0.0012(6) 0.0001(6) 0.0039(6)
N3 0.0299(8) 0.0462(10) 0.0226(7) -0.0067(7) -0.0029(6) 0.0052(7)
N5 0.0473(14) 0.0394(15) 0.0340(12) 0.000 -0.0025(10) 0.000
O1 0.0345(7) 0.0558(9) 0.0287(7) -0.0114(6) -0.0023(5) 0.0097(6)
O5 0.0363(7) 0.0484(9) 0.0470(8) -0.0006(7) -0.0017(6) -0.0001(6)
Ce1 0.03137(9) 0.03310(9) 0.02128(8) 0.000 -0.00261(5) 0.000
N4 0.0378(9) 0.0394(10) 0.0383(9) -0.0092(8) 0.0107(7) -0.0071(7)
O3 0.0495(8) 0.0556(9) 0.0536(9) -0.0205(7) 0.0111(7) 0.0080(7)
O2 0.052(4) 0.038(4) 0.030(2) -0.010(2) 0.005(2) 0.020(3)
O4 0.040(5) 0.046(2) 0.033(2) -0.0005(15) 0.007(3) -0.001(3)
O2' 0.046(6) 0.040(7) 0.027(3) -0.012(5) 0.006(4) 0.019(5)
O4' 0.038(8) 0.038(4) 0.030(4) -0.001(3) 0.007(6) 0.005(6)
O6 0.048(8) 0.032(3) 0.060(10) 0.000 0.019(6) 0.000
O6' 0.055(9) 0.036(5) 0.053(8) 0.007(4) 0.020(6) -0.004(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 O1 1.231(2) . ?
C1 N3 1.338(2) . ?
C1 C2 1.478(2) . ?
C2 C7 1.382(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.369(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(3) . ?
C5 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H7 0.9300 . ?
C7 H8 0.9300 . ?
C8 N2 1.288(2) . ?
C8 C9 1.483(3) . ?
C8 C15 1.484(3) . ?
C9 C10 1.378(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.379(3) . ?
C10 H11 0.9300 . ?
C11 C12 1.363(3) . ?
C11 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C12 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H14 0.9300 . ?
C14 H15 0.9300 . ?
C15 N1 1.358(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.383(3) . ?
C16 H17 0.9300 . ?
C17 C18 1.362(4) . ?
C17 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H19 0.9300 . ?
C19 N1 1.334(3) . ?
C19 H20 0.9300 . ?
N1 Ce1 2.9365(16) . ?
N2 N3 1.3803(19) . ?
N2 Ce1 2.7706(14) . ?
N3 H3A 0.8600 . ?
N5 O6 1.217(12) . ?
N5 O5 1.2558(18) . ?
N5 O5 1.2558(18) 2_556 ?
N5 O6' 1.309(16) . ?
N5 O6' 1.309(16) 2_556 ?
O1 Ce1 2.4952(12) . ?
O5 Ce1 2.6808(14) . ?
Ce1 O2' 2.41(4) 2_556 ?
Ce1 O2' 2.41(4) . ?
Ce1 O1 2.4951(12) 2_556 ?
Ce1 O4 2.62(2) 2_556 ?
Ce1 O4 2.62(2) . ?
Ce1 O5 2.6809(14) 2_556 ?
Ce1 O2 2.72(2) 2_556 ?
Ce1 O2 2.72(2) . ?
Ce1 O4' 2.73(4) . ?
Ce1 O4' 2.73(4) 2_556 ?
N4 O4' 1.19(4) . ?
N4 O3 1.227(2) . ?
N4 O2 1.230(17) . ?
N4 O4 1.293(19) . ?
N4 O2' 1.35(3) . ?
O6' O6' 1.03(7) 2_556 ?
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
O1 C1 N3 121.12(15) . . ?
O1 C1 C2 120.83(16) . . ?
N3 C1 C2 118.05(15) . . ?
C7 C2 C3 119.20(17) . . ?
C7 C2 C1 123.40(17) . . ?
C3 C2 C1 117.38(17) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H6 120.0 . . ?
C4 C5 H6 120.0 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H7 119.8 . . ?
C7 C6 H7 119.8 . . ?
C2 C7 C6 119.9(2) . . ?
C2 C7 H8 120.0 . . ?
C6 C7 H8 120.0 . . ?
N2 C8 C9 123.03(16) . . ?
N2 C8 C15 115.56(16) . . ?
C9 C8 C15 121.38(16) . . ?
C10 C9 C14 119.61(19) . . ?
C10 C9 C8 117.97(17) . . ?
C14 C9 C8 122.34(19) . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H11 119.9 . . ?
C11 C10 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H12 119.9 . . ?
C10 C11 H12 119.9 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H13 119.8 . . ?
C13 C12 H13 119.8 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H14 119.9 . . ?
C14 C13 H14 119.9 . . ?
C13 C14 C9 119.5(2) . . ?
C13 C14 H15 120.3 . . ?
C9 C14 H15 120.3 . . ?
N1 C15 C16 122.29(18) . . ?
N1 C15 C8 116.40(16) . . ?
C16 C15 C8 121.29(18) . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H17 120.4 . . ?
C17 C16 H17 120.4 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H18 120.6 . . ?
C16 C17 H18 120.6 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H19 120.5 . . ?
C19 C18 H19 120.5 . . ?
N1 C19 C18 123.6(2) . . ?
N1 C19 H20 118.2 . . ?
C18 C19 H20 118.2 . . ?
C19 N1 C15 116.93(18) . . ?
C19 N1 Ce1 120.79(14) . . ?
C15 N1 Ce1 116.38(11) . . ?
C8 N2 N3 117.48(14) . . ?
C8 N2 Ce1 126.95(11) . . ?
N3 N2 Ce1 114.48(10) . . ?
C1 N3 N2 116.36(14) . . ?
C1 N3 H3A 121.8 . . ?
N2 N3 H3A 121.8 . . ?
O6 N5 O5 121.70(12) . . ?
O6 N5 O5 121.70(12) . 2_556 ?
O5 N5 O5 116.6(2) . 2_556 ?
O6 N5 O6' 23.2(14) . . ?
O5 N5 O6' 129.4(13) . . ?
O5 N5 O6' 109.4(13) 2_556 . ?
O6 N5 O6' 23.2(14) . 2_556 ?
O5 N5 O6' 109.4(13) . 2_556 ?
O5 N5 O6' 129.4(13) 2_556 2_556 ?
O6' N5 O6' 46(3) . 2_556 ?
C1 O1 Ce1 128.52(11) . . ?
N5 O5 Ce1 98.21(12) . . ?
O2' Ce1 O2' 70.0(15) 2_556 . ?
O2' Ce1 O1 63.1(7) 2_556 2_556 ?
O2' Ce1 O1 114.1(7) . 2_556 ?
O2' Ce1 O1 114.1(7) 2_556 . ?
O2' Ce1 O1 63.1(7) . . ?
O1 Ce1 O1 176.89(6) 2_556 . ?
O2' Ce1 O4 49.9(9) 2_556 2_556 ?
O2' Ce1 O4 67.0(9) . 2_556 ?
O1 Ce1 O4 108.0(4) 2_556 2_556 ?
O1 Ce1 O4 69.9(4) . 2_556 ?
O2' Ce1 O4 67.0(9) 2_556 . ?
O2' Ce1 O4 49.9(9) . . ?
O1 Ce1 O4 69.9(4) 2_556 . ?
O1 Ce1 O4 108.0(4) . . ?
O4 Ce1 O4 101.6(9) 2_556 . ?
O2' Ce1 O5 122.1(7) 2_556 . ?
O2' Ce1 O5 166.1(8) . . ?
O1 Ce1 O5 70.38(4) 2_556 . ?
O1 Ce1 O5 112.68(4) . . ?
O4 Ce1 O5 125.3(5) 2_556 . ?
O4 Ce1 O5 125.5(4) . . ?
O2' Ce1 O5 166.1(8) 2_556 2_556 ?
O2' Ce1 O5 122.1(7) . 2_556 ?
O1 Ce1 O5 112.68(4) 2_556 2_556 ?
O1 Ce1 O5 70.38(4) . 2_556 ?
O4 Ce1 O5 125.5(4) 2_556 2_556 ?
O4 Ce1 O5 125.3(5) . 2_556 ?
O5 Ce1 O5 46.98(6) . 2_556 ?
O2' Ce1 O2 1.8(11) 2_556 2_556 ?
O2' Ce1 O2 70.7(5) . 2_556 ?
O1 Ce1 O2 63.9(3) 2_556 2_556 ?
O1 Ce1 O2 113.3(3) . 2_556 ?
O4 Ce1 O2 48.4(5) 2_556 2_556 ?
O4 Ce1 O2 68.8(5) . 2_556 ?
O5 Ce1 O2 121.6(3) . 2_556 ?
O5 Ce1 O2 164.6(4) 2_556 2_556 ?