data_final _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H2 Ce4 Fe O20 Ti6' _chemical_formula_weight 1225.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 5.290(2) _cell_length_b 14.575(6) _cell_length_c 5.234(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.233(7) _cell_angle_gamma 90.00 _cell_volume 400.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.084 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 552 _exptl_absorpt_coefficient_mu 14.913 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2348 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 30.14 _reflns_number_total 616 _reflns_number_gt 563 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.9347P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 616 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0255 _refine_ls_R_factor_gt 0.0210 _refine_ls_wR_factor_ref 0.0546 _refine_ls_wR_factor_gt 0.0531 _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_restrained_S_all 1.125 _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 Ce Ce 0.0000 0.35833(2) 0.0000 0.01139(12) Uani 1.009(6) 2 d SP . . Ti1 Ti 0.0000 0.19539(7) 0.5000 0.0085(3) Uani 1.036(8) 2 d SP . . Ti2 Ti 0.5885(4) 0.5000 0.4223(4) 0.0103(5) Uani 0.50 2 d SP . . Fe Fe 0.5000 0.5000 0.0000 0.0159(6) Uani 0.50 4 d SP . . O1 O 0.2542(6) 0.2250(2) 0.2733(6) 0.0106(7) Uani 1 1 d . . . O2 O 0.3577(6) 0.5934(2) 0.2923(6) 0.0145(7) Uani 1 1 d . . . O3 O 0.844(3) 0.5000 0.195(2) 0.0152(14) Uiso 0.50 2 d SP . . O4 O 0.847(3) 0.5000 0.243(2) 0.0152(14) Uiso 0.50 2 d SP . . 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 Ce 0.00901(16) 0.01668(19) 0.00856(17) 0.000 0.00137(10) 0.000 Ti1 0.0058(5) 0.0103(5) 0.0095(5) 0.000 0.0015(3) 0.000 Ti2 0.0101(9) 0.0093(10) 0.0119(10) 0.000 0.0028(8) 0.000 Fe 0.0117(11) 0.0186(13) 0.0175(13) 0.000 0.0021(9) 0.000 O1 0.0110(14) 0.0137(15) 0.0079(13) -0.0020(11) 0.0043(11) -0.0024(12) O2 0.0170(14) 0.0111(15) 0.0137(14) -0.0011(12) -0.0051(11) 0.0030(12) _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 Ce O1 2.383(3) 8_455 ? Ce O1 2.383(3) 7 ? Ce O2 2.385(3) 6_565 ? Ce O2 2.385(3) 5_565 ? Ce O3 2.489(8) 1_455 ? Ce O3 2.489(8) 5_665 ? Ce O4 2.608(8) 1_455 ? Ce O4 2.608(8) 5_665 ? Ce O1 2.674(3) 2 ? Ce O1 2.674(3) . ? Ce Fe 3.3556(10) . ? Ce Fe 3.3556(10) 1_455 ? Ti1 O2 1.937(3) 3_445 ? Ti1 O2 1.937(3) 4_546 ? Ti1 O1 1.951(3) 2_556 ? Ti1 O1 1.951(3) . ? Ti1 O1 2.014(3) 7_556 ? Ti1 O1 2.014(3) 8_455 ? Ti1 Ti2 2.9228(16) 7_556 ? Ti1 Ti2 2.9228(16) 3_445 ? Ti1 Ti1 3.0872(14) 7_556 ? Ti1 Ti1 3.0872(14) 7_456 ? Ti1 Ce 3.5339(12) 1_556 ? Ti2 Ti2 1.316(4) 5_666 ? Ti2 O4 1.751(14) . ? Ti2 O2 1.897(3) 6_565 ? Ti2 O2 1.897(3) . ? Ti2 O3 1.911(14) . ? Ti2 O2 2.014(3) 2_656 ? Ti2 O2 2.014(3) 5_666 ? Ti2 Fe 2.201(2) . ? Ti2 Ti1 2.9227(16) 3 ? Ti2 Ti1 2.9228(16) 7_556 ? Ti2 Fe 3.118(2) 1_556 ? Fe O3 1.971(15) 5_665 ? Fe O3 1.971(15) . ? Fe O4 2.095(14) . ? Fe O4 2.095(14) 5_665 ? Fe Ti2 2.201(2) 5_665 ? Fe O2 2.247(3) . ? Fe O2 2.247(3) 2_655 ? Fe O2 2.247(3) 6_565 ? Fe O2 2.247(3) 5_665 ? Fe Ti2 3.118(2) 5_666 ? Fe Ti2 3.118(2) 1_554 ? O1 Ti1 2.014(3) 7_556 ? O1 Ce 2.383(3) 7 ? O2 Ti1 1.937(3) 3 ? O2 Ti2 2.014(3) 5_666 ? O2 Ce 2.385(3) 5_565 ? O3 O4 0.25(2) . ? O3 Ce 2.489(8) 5_665 ? O3 Ce 2.489(8) 1_655 ? O4 Ce 2.608(8) 5_665 ? O4 Ce 2.608(8) 1_655 ? 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 Ce O1 118.75(14) 8_455 7 ? O1 Ce O2 102.36(11) 8_455 6_565 ? O1 Ce O2 94.97(11) 7 6_565 ? O1 Ce O2 94.97(11) 8_455 5_565 ? O1 Ce O2 102.36(11) 7 5_565 ? O2 Ce O2 145.67(15) 6_565 5_565 ? O1 Ce O3 86.7(3) 8_455 1_455 ? O1 Ce O3 154.5(3) 7 1_455 ? O2 Ce O3 76.7(3) 6_565 1_455 ? O2 Ce O3 75.0(3) 5_565 1_455 ? O1 Ce O3 154.5(3) 8_455 5_665 ? O1 Ce O3 86.7(3) 7 5_665 ? O2 Ce O3 75.0(3) 6_565 5_665 ? O2 Ce O3 76.7(3) 5_565 5_665 ? O3 Ce O3 67.9(5) 1_455 5_665 ? O1 Ce O4 83.3(2) 8_455 1_455 ? O1 Ce O4 157.4(3) 7 1_455 ? O2 Ce O4 74.0(3) 6_565 1_455 ? O2 Ce O4 79.0(3) 5_565 1_455 ? O3 Ce O4 5.0(5) 1_455 1_455 ? O3 Ce O4 71.47(19) 5_665 1_455 ? O1 Ce O4 157.4(3) 8_455 5_665 ? O1 Ce O4 83.3(2) 7 5_665 ? O2 Ce O4 79.0(3) 6_565 5_665 ? O2 Ce O4 74.0(3) 5_565 5_665 ? O3 Ce O4 71.47(19) 1_455 5_665 ? O3 Ce O4 5.0(5) 5_665 5_665 ? O4 Ce O4 75.3(5) 1_455 5_665 ? O1 Ce O1 71.03(11) 8_455 2 ? O1 Ce O1 65.43(6) 7 2 ? O2 Ce O1 149.63(10) 6_565 2 ? O2 Ce O1 64.30(10) 5_565 2 ? O3 Ce O1 130.7(3) 1_455 2 ? O3 Ce O1 123.7(3) 5_665 2 ? O4 Ce O1 132.1(3) 1_455 2 ? O4 Ce O1 118.8(3) 5_665 2 ? O1 Ce O1 65.43(6) 8_455 . ? O1 Ce O1 71.03(11) 7 . ? O2 Ce O1 64.30(10) 6_565 . ? O2 Ce O1 149.63(10) 5_565 . ? O3 Ce O1 123.7(3) 1_455 . ? O3 Ce O1 130.7(3) 5_665 . ? O4 Ce O1 118.8(3) 1_455 . ? O4 Ce O1 132.1(3) 5_665 . ? O1 Ce O1 86.72(13) 2 . ? O1 Ce Fe 143.43(7) 8_455 . ? O1 Ce Fe 79.85(7) 7 . ? O2 Ce Fe 41.99(8) 6_565 . ? O2 Ce Fe 112.34(8) 5_565 . ? O3 Ce Fe 77.9(3) 1_455 . ? O3 Ce Fe 35.7(3) 5_665 . ? O4 Ce Fe 78.8(3) 1_455 . ? O4 Ce Fe 38.6(3) 5_665 . ? O1 Ce Fe 142.26(6) 2 . ? O1 Ce Fe 95.97(7) . . ? O1 Ce Fe 79.85(7) 8_455 1_455 ? O1 Ce Fe 143.43(7) 7 1_455 ? O2 Ce Fe 112.34(8) 6_565 1_455 ? O2 Ce Fe 41.99(8) 5_565 1_455 ? O3 Ce Fe 35.7(3) 1_455 1_455 ? O3 Ce Fe 77.9(3) 5_665 1_455 ? O4 Ce Fe 38.6(3) 1_455 1_455 ? O4 Ce Fe 78.8(3) 5_665 1_455 ? O1 Ce Fe 95.97(7) 2 1_455 ? O1 Ce Fe 142.26(6) . 1_455 ? Fe Ce Fe 104.04(3) . 1_455 ? O2 Ti1 O2 79.75(19) 3_445 4_546 ? O2 Ti1 O1 105.19(14) 3_445 2_556 ? O2 Ti1 O1 94.43(13) 4_546 2_556 ? O2 Ti1 O1 94.43(13) 3_445 . ? O2 Ti1 O1 105.19(14) 4_546 . ? O1 Ti1 O1 154.47(18) 2_556 . ? O2 Ti1 O1 161.67(13) 3_445 7_556 ? O2 Ti1 O1 86.29(13) 4_546 7_556 ? O1 Ti1 O1 87.56(11) 2_556 7_556 ? O1 Ti1 O1 77.75(13) . 7_556 ? O2 Ti1 O1 86.29(13) 3_445 8_455 ? O2 Ti1 O1 161.67(13) 4_546 8_455 ? O1 Ti1 O1 77.75(13) 2_556 8_455 ? O1 Ti1 O1 87.56(11) . 8_455 ? O1 Ti1 O1 109.62(18) 7_556 8_455 ? O2 Ti1 Ti2 43.33(10) 3_445 7_556 ? O2 Ti1 Ti2 39.82(10) 4_546 7_556 ? O1 Ti1 Ti2 89.76(10) 2_556 7_556 ? O1 Ti1 Ti2 115.78(10) . 7_556 ? O1 Ti1 Ti2 125.62(10) 7_556 7_556 ? O1 Ti1 Ti2 122.73(10) 8_455 7_556 ? O2 Ti1 Ti2 39.82(10) 3_445 3_445 ? O2 Ti1 Ti2 43.33(10) 4_546 3_445 ? O1 Ti1 Ti2 115.78(10) 2_556 3_445 ? O1 Ti1 Ti2 89.76(10) . 3_445 ? O1 Ti1 Ti2 122.73(10) 7_556 3_445 ? O1 Ti1 Ti2 125.62(10) 8_455 3_445 ? Ti2 Ti1 Ti2 26.02(8) 7_556 3_445 ? O2 Ti1 Ti1 131.93(10) 3_445 7_556 ? O2 Ti1 Ti1 97.08(10) 4_546 7_556 ? O1 Ti1 Ti1 122.85(10) 2_556 7_556 ? O1 Ti1 Ti1 39.62(9) . 7_556 ? O1 Ti1 Ti1 38.13(8) 7_556 7_556 ? O1 Ti1 Ti1 101.08(10) 8_455 7_556 ? Ti2 Ti1 Ti1 130.90(5) 7_556 7_556 ? Ti2 Ti1 Ti1 110.50(5) 3_445 7_556 ? O2 Ti1 Ti1 97.08(10) 3_445 7_456 ? O2 Ti1 Ti1 131.93(10) 4_546 7_456 ? O1 Ti1 Ti1 39.62(9) 2_556 7_456 ? O1 Ti1 Ti1 122.85(10) . 7_456 ? O1 Ti1 Ti1 101.08(10) 7_556 7_456 ? O1 Ti1 Ti1 38.13(8) 8_455 7_456 ? Ti2 Ti1 Ti1 110.50(5) 7_556 7_456 ? Ti2 Ti1 Ti1 130.90(5) 3_445 7_456 ? Ti1 Ti1 Ti1 117.91(7) 7_556 7_456 ? O2 Ti1 Ce 153.51(10) 3_445 1_556 ? O2 Ti1 Ce 97.84(10) 4_546 1_556 ? O1 Ti1 Ce 48.44(9) 2_556 1_556 ? O1 Ti1 Ce 111.49(9) . 1_556 ? O1 Ti1 Ce 40.24(8) 7_556 1_556 ? O1 Ti1 Ce 89.36(9) 8_455 1_556 ? Ti2 Ti1 Ce 122.46(5) 7_556 1_556 ? Ti2 Ti1 Ce 140.61(5) 3_445 1_556 ? Ti1 Ti1 Ce 74.53(3) 7_556 1_556 ? Ti1 Ti1 Ce 64.76(3) 7_456 1_556 ? O2 Ti1 Ce 97.84(10) 3_445 . ? O2 Ti1 Ce 153.51(10) 4_546 . ? O1 Ti1 Ce 111.49(9) 2_556 . ? O1 Ti1 Ce 48.44(9) . . ? O1 Ti1 Ce 89.36(9) 7_556 . ? O1 Ti1 Ce 40.24(8) 8_455 . ? Ti2 Ti1 Ce 140.61(5) 7_556 . ? Ti2 Ti1 Ce 122.46(5) 3_445 . ? Ti1 Ti1 Ce 64.76(3) 7_556 . ? Ti1 Ti1 Ce 74.53(3) 7_456 . ? Ce Ti1 Ce 95.55(4) 1_556 . ? Ti2 Ti2 O4 174.3(5) 5_666 . ? Ti2 Ti2 O2 75.25(16) 5_666 6_565 ? O4 Ti2 O2 108.5(3) . 6_565 ? Ti2 Ti2 O2 75.25(16) 5_666 . ? O4 Ti2 O2 108.5(3) . . ? O2 Ti2 O2 91.7(2) 6_565 . ? Ti2 Ti2 O3 179.7(5) 5_666 . ? O4 Ti2 O3 6.1(8) . . ? O2 Ti2 O3 104.5(3) 6_565 . ? O2 Ti2 O3 104.5(3) . . ? Ti2 Ti2 O2 65.58(15) 5_666 2_656 ? O4 Ti2 O2 110.5(3) . 2_656 ? O2 Ti2 O2 140.83(13) 6_565 2_656 ? O2 Ti2 O2 78.78(18) . 2_656 ? O3 Ti2 O2 114.7(3) . 2_656 ? Ti2 Ti2 O2 65.58(15) 5_666 5_666 ? O4 Ti2 O2 110.5(3) . 5_666 ? O2 Ti2 O2 78.78(18) 6_565 5_666 ? O2 Ti2 O2 140.83(13) . 5_666 ? O3 Ti2 O2 114.7(3) . 5_666 ? O2 Ti2 O2 85.02(19) 2_656 5_666 ? Ti2 Ti2 Fe 122.9(2) 5_666 . ? O4 Ti2 Fe 62.8(5) . . ? O2 Ti2 Fe 66.04(12) 6_565 . ? O2 Ti2 Fe 66.04(12) . . ? O3 Ti2 Fe 56.8(4) . . ? O2 Ti2 Fe 137.48(10) 2_656 . ? O2 Ti2 Fe 137.48(10) 5_666 . ? Ti2 Ti2 Ti1 76.99(4) 5_666 3 ? O4 Ti2 Ti1 102.94(4) . 3 ? O2 Ti2 Ti1 129.94(13) 6_565 3 ? O2 Ti2 Ti1 40.84(9) . 3 ? O3 Ti2 Ti1 103.01(4) . 3 ? O2 Ti2 Ti1 41.29(9) 2_656 3 ? O2 Ti2 Ti1 124.42(12) 5_666 3 ? Fe Ti2 Ti1 97.02(4) . 3 ? Ti2 Ti2 Ti1 76.99(4) 5_666 7_556 ? O4 Ti2 Ti1 102.94(4) . 7_556 ? O2 Ti2 Ti1 40.84(9) 6_565 7_556 ? O2 Ti2 Ti1 129.94(13) . 7_556 ? O3 Ti2 Ti1 103.01(4) . 7_556 ? O2 Ti2 Ti1 124.42(12) 2_656 7_556 ? O2 Ti2 Ti1 41.29(9) 5_666 7_556 ? Fe Ti2 Ti1 97.02(4) . 7_556 ? Ti1 Ti2 Ti1 153.98(8) 3 7_556 ? Ti2 Ti2 Fe 36.36(16) 5_666 1_556 ? O4 Ti2 Fe 137.9(5) . 1_556 ? O2 Ti2 Fe 100.32(12) 6_565 1_556 ? O2 Ti2 Fe 100.32(12) . 1_556 ? O3 Ti2 Fe 144.0(4) . 1_556 ? O2 Ti2 Fe 45.99(10) 2_656 1_556 ? O2 Ti2 Fe 45.99(10) 5_666 1_556 ? Fe Ti2 Fe 159.24(9) . 1_556 ? Ti1 Ti2 Fe 79.56(4) 3 1_556 ? Ti1 Ti2 Fe 79.56(4) 7_556 1_556 ? O3 Fe O3 180.000(2) 5_665 . ? O3 Fe O4 173.8(7) 5_665 . ? O3 Fe O4 6.2(7) . . ? O3 Fe O4 6.2(7) 5_665 5_665 ? O3 Fe O4 173.8(7) . 5_665 ? O4 Fe O4 180.000(1) . 5_665 ? O3 Fe Ti2 125.8(4) 5_665 . ? O3 Fe Ti2 54.2(4) . . ? O4 Fe Ti2 48.0(4) . . ? O4 Fe Ti2 132.0(4) 5_665 . ? O3 Fe Ti2 54.2(4) 5_665 5_665 ? O3 Fe Ti2 125.8(4) . 5_665 ? O4 Fe Ti2 132.0(4) . 5_665 ? O4 Fe Ti2 48.0(4) 5_665 5_665 ? Ti2 Fe Ti2 180.0 . 5_665 ? O3 Fe O2 89.2(3) 5_665 . ? O3 Fe O2 90.8(3) . . ? O4 Fe O2 85.9(3) . . ? O4 Fe O2 94.1(3) 5_665 . ? Ti2 Fe O2 50.46(9) . . ? Ti2 Fe O2 129.54(9) 5_665 . ? O3 Fe O2 90.8(3) 5_665 2_655 ? O3 Fe O2 89.2(3) . 2_655 ? O4 Fe O2 94.1(3) . 2_655 ? O4 Fe O2 85.9(3) 5_665 2_655 ? Ti2 Fe O2 129.54(9) . 2_655 ? Ti2 Fe O2 50.46(9) 5_665 2_655 ? O2 Fe O2 105.45(17) . 2_655 ? O3 Fe O2 89.2(3) 5_665 6_565 ? O3 Fe O2 90.8(3) . 6_565 ? O4 Fe O2 85.9(3) . 6_565 ? O4 Fe O2 94.1(3) 5_665 6_565 ? Ti2 Fe O2 50.46(9) . 6_565 ? Ti2 Fe O2 129.54(9) 5_665 6_565 ? O2 Fe O2 74.55(17) . 6_565 ? O2 Fe O2 180.00(11) 2_655 6_565 ? O3 Fe O2 90.8(3) 5_665 5_665 ? O3 Fe O2 89.2(3) . 5_665 ? O4 Fe O2 94.1(3) . 5_665 ? O4 Fe O2 85.9(3) 5_665 5_665 ? Ti2 Fe O2 129.54(9) . 5_665 ? Ti2 Fe O2 50.46(9) 5_665 5_665 ? O2 Fe O2 180.0 . 5_665 ? O2 Fe O2 74.55(17) 2_655 5_665 ? O2 Fe O2 105.45(17) 6_565 5_665 ? O3 Fe Ti2 105.0(4) 5_665 5_666 ? O3 Fe Ti2 75.0(4) . 5_666 ? O4 Fe Ti2 68.8(4) . 5_666 ? O4 Fe Ti2 111.2(4) 5_665 5_666 ? Ti2 Fe Ti2 20.76(9) . 5_666 ? Ti2 Fe Ti2 159.24(9) 5_665 5_666 ? O2 Fe Ti2 40.14(8) . 5_666 ? O2 Fe Ti2 139.86(8) 2_655 5_666 ? O2 Fe Ti2 40.14(8) 6_565 5_666 ? O2 Fe Ti2 139.86(8) 5_665 5_666 ? O3 Fe Ti2 75.0(4) 5_665 1_554 ? O3 Fe Ti2 105.0(4) . 1_554 ? O4 Fe Ti2 111.2(4) . 1_554 ? O4 Fe Ti2 68.8(4) 5_665 1_554 ? Ti2 Fe Ti2 159.24(9) . 1_554 ? Ti2 Fe Ti2 20.76(9) 5_665 1_554 ? O2 Fe Ti2 139.86(8) . 1_554 ? O2 Fe Ti2 40.14(8) 2_655 1_554 ? O2 Fe Ti2 139.86(8) 6_565 1_554 ? O2 Fe Ti2 40.14(8) 5_665 1_554 ? Ti2 Fe Ti2 180.0 5_666 1_554 ? Ti1 O1 Ti1 102.25(13) . 7_556 ? Ti1 O1 Ce 136.28(15) . 7 ? Ti1 O1 Ce 106.66(13) 7_556 7 ? Ti1 O1 Ce 98.47(12) . . ? Ti1 O1 Ce 98.05(12) 7_556 . ? Ce O1 Ce 108.97(11) 7 . ? Ti2 O2 Ti1 99.35(15) . 3 ? Ti2 O2 Ti2 39.17(13) . 5_666 ? Ti1 O2 Ti2 95.39(14) 3 5_666 ? Ti2 O2 Fe 63.49(11) . . ? Ti1 O2 Fe 134.99(17) 3 . ? Ti2 O2 Fe 93.87(13) 5_666 . ? Ti2 O2 Ce 149.86(17) . 5_565 ? Ti1 O2 Ce 110.76(14) 3 5_565 ? Ti2 O2 Ce 134.57(17) 5_666 5_565 ? Fe O2 Ce 92.79(11) . 5_565 ? O4 O3 Ti2 47(6) . . ? O4 O3 Fe 117(7) . . ? Ti2 O3 Fe 69.0(5) . . ? O4 O3 Ce 116(3) . 5_665 ? Ti2 O3 Ce 123.5(3) . 5_665 ? Fe O3 Ce 96.9(4) . 5_665 ? O4 O3 Ce 116(3) . 1_655 ? Ti2 O3 Ce 123.5(3) . 1_655 ? Fe O3 Ce 96.9(4) . 1_655 ? Ce O3 Ce 112.1(5) 5_665 1_655 ? O3 O4 Ti2 126(7) . . ? O3 O4 Fe 57(6) . . ? Ti2 O4 Fe 69.1(5) . . ? O3 O4 Ce 59(2) . 5_665 ? Ti2 O4 Ce 124.9(3) . 5_665 ? Fe O4 Ce 90.4(4) . 5_665 ? O3 O4 Ce 59(2) . 1_655 ? Ti2 O4 Ce 124.9(3) . 1_655 ? Fe O4 Ce 90.4(4) . 1_655 ? Ce O4 Ce 104.7(5) 5_665 1_655 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.14 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.467 _refine_diff_density_min -1.279 _refine_diff_density_rms 0.239