data_cor-ce _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 Ba2 Ca Ce F2 La2 Na Nd0.10 O24 Pr0.10 Sr' _chemical_formula_weight 1389.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'La' 'La' -0.2871 2.4523 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pr' 'Pr' -0.2180 2.8214 '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, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-x+y, y, z' 'y, x, z+1/2' 'x, x-y, z' 'x-y, -y, z+1/2' '-y, -x, z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' 'x-y, -y, -z' '-y, -x, -z-1/2' '-x, -x+y, -z' '-x+y, y, -z-1/2' 'y, x, -z' 'x, x-y, -z-1/2' _cell_length_a 5.1196(3) _cell_length_b 5.1196(3) _cell_length_c 23.1784(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 526.13(5) _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 4.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 623 _exptl_absorpt_coefficient_mu 13.160 _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 0.71075 _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 4577 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_sigmaI/netI 0.0078 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 27.45 _reflns_number_total 280 _reflns_number_gt 267 _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^)+(0.0241P)^2^+2.2697P] 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 280 _refine_ls_number_parameters 32 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0223 _refine_ls_R_factor_gt 0.0205 _refine_ls_wR_factor_ref 0.0508 _refine_ls_wR_factor_gt 0.0500 _refine_ls_goodness_of_fit_ref 1.321 _refine_ls_restrained_S_all 1.321 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.0000 0.0000 0.0000 0.0137(2) Uani 1 12 d S . . La La 0.3333 0.6667 0.35481(2) 0.00939(19) Uani 0.35 6 d SP . . Ce Ce 0.3333 0.6667 0.35481(2) 0.00939(19) Uani 0.33 6 d SP . . Sr Sr 0.3333 0.6667 0.35481(2) 0.00939(19) Uani 0.23 6 d SP . . Nd Nd 0.3333 0.6667 0.35481(2) 0.00939(19) Uani 0.06 6 d SP . . Pr Pr 0.3333 0.6667 0.35481(2) 0.00939(19) Uani 0.02 6 d SP . . Na Na 0.3333 0.6667 0.7500 0.0222(8) Uani 0.61 12 d SP . . Ca Ca 0.3333 0.6667 0.7500 0.0222(8) Uani 0.39 12 d SP . . F F 0.3333 0.6667 0.2500 0.042(3) Uani 1 12 d S . . C1 C 0.0000 0.0000 0.6786(4) 0.0126(17) Uani 1 6 d S . . C2 C 0.6667 0.3333 0.4338(3) 0.0108(16) Uani 1 6 d S . . O1 O 0.1440(4) 0.2879(8) 0.82290(14) 0.0165(8) Uani 1 2 d S . . O2 O 0.5219(4) 0.0438(9) 0.43486(15) 0.0192(8) Uani 1 2 d S . . 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 Ba 0.0129(3) 0.0129(3) 0.0151(4) 0.000 0.000 0.00647(13) La 0.0089(2) 0.0089(2) 0.0104(3) 0.000 0.000 0.00445(11) Ce 0.0089(2) 0.0089(2) 0.0104(3) 0.000 0.000 0.00445(11) Sr 0.0089(2) 0.0089(2) 0.0104(3) 0.000 0.000 0.00445(11) Nd 0.0089(2) 0.0089(2) 0.0104(3) 0.000 0.000 0.00445(11) Pr 0.0089(2) 0.0089(2) 0.0104(3) 0.000 0.000 0.00445(11) Na 0.0260(13) 0.0260(13) 0.0144(15) 0.000 0.000 0.0130(6) Ca 0.0260(13) 0.0260(13) 0.0144(15) 0.000 0.000 0.0130(6) F 0.058(4) 0.058(4) 0.011(3) 0.000 0.000 0.029(2) C1 0.013(2) 0.013(2) 0.012(4) 0.000 0.000 0.0063(12) C2 0.012(2) 0.012(2) 0.008(3) 0.000 0.000 0.0061(12) O1 0.0156(14) 0.0114(18) 0.0211(16) -0.0011(14) -0.0005(7) 0.0057(9) O2 0.0244(15) 0.0099(18) 0.0184(15) 0.0004(15) 0.0002(8) 0.0050(9) _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 Ba O2 2.9783(18) 2_444 ? Ba O2 2.9783(18) 14_666 ? Ba O2 2.9783(18) 4_554 ? Ba O2 2.9783(18) 18_556 ? Ba O2 2.9783(18) 6_554 ? Ba O2 2.9783(18) 16_556 ? Ba O2 2.9783(18) 14_556 ? Ba O2 2.9783(18) 2_554 ? Ba O2 2.9783(18) 16_456 ? Ba O2 2.9783(18) 18_546 ? Ba O2 2.9783(18) 6_564 ? Ba O2 2.9783(18) 4_654 ? La F 2.4294(5) . ? La O2 2.498(4) 1_565 ? La O2 2.498(4) 3 ? La O2 2.498(4) 5_665 ? La O1 2.6722(9) 2_554 ? La O1 2.6722(9) 6_564 ? La O1 2.6722(9) 4_664 ? La O1 2.6722(9) 4_564 ? La O1 2.6722(9) 2_664 ? La O1 2.6722(9) 6_554 ? La C1 3.056(2) 13_566 ? La C1 3.056(2) 13_556 ? Na O1 2.382(3) 5_565 ? Na O1 2.382(3) 14_567 ? Na O1 2.382(4) 16_557 ? Na O1 2.382(4) 3_665 ? Na O1 2.382(4) . ? Na O1 2.382(4) 18_667 ? Na F 2.95583(15) 13_676 ? Na F 2.95583(16) 13_566 ? Na F 2.95583(15) 13_666 ? Na La 3.8261(3) 13_566 ? Na La 3.8260(3) 2_665 ? Na Ce 3.8261(3) 13_566 ? F Pr 2.4294(5) 14_566 ? F La 2.4294(5) 14_566 ? F Ce 2.4294(5) 14_566 ? F Sr 2.4294(5) 14_566 ? F Nd 2.4294(5) 14_566 ? F Ca 2.95583(15) 13_676 ? F Na 2.95583(16) 13_566 ? C1 O1 1.277(4) 18_557 ? C1 O1 1.277(4) 16_557 ? C1 O1 1.277(4) 14_557 ? C1 La 3.056(2) 13_566 ? C1 Pr 3.056(2) 13_566 ? C1 Ce 3.056(2) 13_566 ? C1 Nd 3.056(2) 13_566 ? C1 Sr 3.056(2) 13_566 ? C1 La 3.056(2) 13_556 ? C1 Ce 3.056(2) 13_556 ? C1 Nd 3.056(2) 13_556 ? C1 Sr 3.056(2) 13_556 ? C2 O2 1.284(4) . ? C2 O2 1.284(4) 3_655 ? C2 O2 1.284(4) 5_665 ? C2 Ba 3.330(4) 2_655 ? C2 Ba 3.330(4) 2_665 ? C2 Ba 3.330(4) 2 ? O1 C1 1.277(4) 14_557 ? O1 Pr 2.6722(9) 2_655 ? O1 La 2.6722(9) 2_655 ? O1 Nd 2.6722(9) 2_655 ? O1 Ce 2.6722(9) 2_655 ? O1 Sr 2.6722(9) 2_655 ? O1 La 2.6722(9) 2 ? O1 Nd 2.6722(9) 2 ? O1 Sr 2.6722(9) 2 ? O1 Pr 2.6722(9) 2 ? O2 Pr 2.498(4) 1_545 ? O2 Nd 2.498(4) 1_545 ? O2 Sr 2.498(4) 1_545 ? O2 La 2.498(4) 1_545 ? O2 Ce 2.498(4) 1_545 ? O2 Ba 2.9783(18) 2_655 ? O2 Ba 2.9783(18) 2 ? 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 O2 Ba O2 180.00(14) 2_444 14_666 ? O2 Ba O2 43.83(14) 2_444 4_554 ? O2 Ba O2 136.17(14) 14_666 4_554 ? O2 Ba O2 121.81(15) 2_444 18_556 ? O2 Ba O2 58.19(15) 14_666 18_556 ? O2 Ba O2 83.43(8) 4_554 18_556 ? O2 Ba O2 58.19(15) 2_444 6_554 ? O2 Ba O2 121.81(15) 14_666 6_554 ? O2 Ba O2 96.57(8) 4_554 6_554 ? O2 Ba O2 180.00(18) 18_556 6_554 ? O2 Ba O2 136.17(14) 2_444 16_556 ? O2 Ba O2 43.83(14) 14_666 16_556 ? O2 Ba O2 180.0(2) 4_554 16_556 ? O2 Ba O2 96.57(8) 18_556 16_556 ? O2 Ba O2 83.43(8) 6_554 16_556 ? O2 Ba O2 61.48(11) 2_444 14_556 ? O2 Ba O2 118.52(11) 14_666 14_556 ? O2 Ba O2 83.43(8) 4_554 14_556 ? O2 Ba O2 96.57(8) 18_556 14_556 ? O2 Ba O2 83.43(8) 6_554 14_556 ? O2 Ba O2 96.57(8) 16_556 14_556 ? O2 Ba O2 118.52(11) 2_444 2_554 ? O2 Ba O2 61.48(11) 14_666 2_554 ? O2 Ba O2 96.57(8) 4_554 2_554 ? O2 Ba O2 83.43(8) 18_556 2_554 ? O2 Ba O2 96.57(8) 6_554 2_554 ? O2 Ba O2 83.43(8) 16_556 2_554 ? O2 Ba O2 180.00(19) 14_556 2_554 ? O2 Ba O2 83.43(8) 2_444 16_456 ? O2 Ba O2 96.57(8) 14_666 16_456 ? O2 Ba O2 61.48(11) 4_554 16_456 ? O2 Ba O2 43.83(14) 18_556 16_456 ? O2 Ba O2 136.17(14) 6_554 16_456 ? O2 Ba O2 118.52(11) 16_556 16_456 ? O2 Ba O2 58.19(15) 14_556 16_456 ? O2 Ba O2 121.81(15) 2_554 16_456 ? O2 Ba O2 83.43(8) 2_444 18_546 ? O2 Ba O2 96.57(8) 14_666 18_546 ? O2 Ba O2 121.81(15) 4_554 18_546 ? O2 Ba O2 118.52(11) 18_556 18_546 ? O2 Ba O2 61.48(11) 6_554 18_546 ? O2 Ba O2 58.19(15) 16_556 18_546 ? O2 Ba O2 43.83(14) 14_556 18_546 ? O2 Ba O2 136.17(14) 2_554 18_546 ? O2 Ba O2 96.57(8) 16_456 18_546 ? O2 Ba O2 96.57(8) 2_444 6_564 ? O2 Ba O2 83.43(8) 14_666 6_564 ? O2 Ba O2 58.19(15) 4_554 6_564 ? O2 Ba O2 61.48(11) 18_556 6_564 ? O2 Ba O2 118.52(11) 6_554 6_564 ? O2 Ba O2 121.81(15) 16_556 6_564 ? O2 Ba O2 136.17(14) 14_556 6_564 ? O2 Ba O2 43.83(14) 2_554 6_564 ? O2 Ba O2 83.43(8) 16_456 6_564 ? O2 Ba O2 180.00(16) 18_546 6_564 ? O2 Ba O2 96.57(8) 2_444 4_654 ? O2 Ba O2 83.43(8) 14_666 4_654 ? O2 Ba O2 118.52(11) 4_554 4_654 ? O2 Ba O2 136.17(14) 18_556 4_654 ? O2 Ba O2 43.83(14) 6_554 4_654 ? O2 Ba O2 61.48(11) 16_556 4_654 ? O2 Ba O2 121.81(15) 14_556 4_654 ? O2 Ba O2 58.19(15) 2_554 4_654 ? O2 Ba O2 180.00(12) 16_456 4_654 ? O2 Ba O2 83.43(8) 18_546 4_654 ? O2 Ba O2 96.57(8) 6_564 4_654 ? F La O2 137.97(8) . 1_565 ? F La O2 137.97(8) . 3 ? O2 La O2 70.88(13) 1_565 3 ? F La O2 137.97(8) . 5_665 ? O2 La O2 70.88(13) 1_565 5_665 ? O2 La O2 70.88(13) 3 5_665 ? F La O1 73.93(7) . 2_554 ? O2 La O1 141.84(9) 1_565 2_554 ? O2 La O1 71.06(10) 3 2_554 ? O2 La O1 98.93(8) 5_665 2_554 ? F La O1 73.93(7) . 6_564 ? O2 La O1 71.06(10) 1_565 6_564 ? O2 La O1 98.93(8) 3 6_564 ? O2 La O1 141.84(9) 5_665 6_564 ? O1 La O1 112.65(6) 2_554 6_564 ? F La O1 73.93(7) . 4_664 ? O2 La O1 98.93(8) 1_565 4_664 ? O2 La O1 141.84(9) 3 4_664 ? O2 La O1 71.06(10) 5_665 4_664 ? O1 La O1 112.65(6) 2_554 4_664 ? O1 La O1 112.65(6) 6_564 4_664 ? F La O1 73.93(7) . 4_564 ? O2 La O1 98.93(8) 1_565 4_564 ? O2 La O1 71.06(10) 3 4_564 ? O2 La O1 141.84(9) 5_665 4_564 ? O1 La O1 65.94(16) 2_554 4_564 ? O1 La O1 48.88(16) 6_564 4_564 ? O1 La O1 146.65(13) 4_664 4_564 ? F La O1 73.93(7) . 2_664 ? O2 La O1 71.06(10) 1_565 2_664 ? O2 La O1 141.84(9) 3 2_664 ? O2 La O1 98.93(8) 5_665 2_664 ? O1 La O1 146.65(13) 2_554 2_664 ? O1 La O1 65.94(16) 6_564 2_664 ? O1 La O1 48.88(16) 4_664 2_664 ? O1 La O1 112.65(6) 4_564 2_664 ? F La O1 73.93(7) . 6_554 ? O2 La O1 141.84(9) 1_565 6_554 ? O2 La O1 98.93(8) 3 6_554 ? O2 La O1 71.06(10) 5_665 6_554 ? O1 La O1 48.88(16) 2_554 6_554 ? O1 La O1 146.65(13) 6_564 6_554 ? O1 La O1 65.94(16) 4_664 6_554 ? O1 La O1 112.65(6) 4_564 6_554 ? O1 La O1 112.65(6) 2_664 6_554 ? F La C1 75.31(15) . 13_566 ? O2 La C1 82.22(13) 1_565 13_566 ? O2 La C1 82.22(13) 3 13_566 ? O2 La C1 146.72(17) 5_665 13_566 ? O1 La C1 90.15(9) 2_554 13_566 ? O1 La C1 24.61(8) 6_564 13_566 ? O1 La C1 134.09(12) 4_664 13_566 ? O1 La C1 24.61(8) 4_564 13_566 ? O1 La C1 90.15(9) 2_664 13_566 ? O1 La C1 134.09(12) 6_554 13_566 ? F La C1 75.31(15) . 13_556 ? O2 La C1 146.72(17) 1_565 13_556 ? O2 La C1 82.22(13) 3 13_556 ? O2 La C1 82.22(13) 5_665 13_556 ? O1 La C1 24.61(8) 2_554 13_556 ? O1 La C1 134.09(12) 6_564 13_556 ? O1 La C1 90.15(9) 4_664 13_556 ? O1 La C1 90.15(9) 4_564 13_556 ? O1 La C1 134.09(12) 2_664 13_556 ? O1 La C1 24.61(8) 6_554 13_556 ? C1 La C1 113.80(12) 13_566 13_556 ? O1 Na O1 90.35(16) 5_565 14_567 ? O1 Na O1 138.72(6) 5_565 16_557 ? O1 Na O1 75.25(13) 14_567 16_557 ? O1 Na O1 75.25(13) 5_565 3_665 ? O1 Na O1 138.72(6) 14_567 3_665 ? O1 Na O1 138.72(6) 16_557 3_665 ? O1 Na O1 75.25(13) 5_565 . ? O1 Na O1 138.72(6) 14_567 . ? O1 Na O1 90.35(17) 16_557 . ? O1 Na O1 75.25(13) 3_665 . ? O1 Na O1 138.72(6) 5_565 18_667 ? O1 Na O1 75.25(13) 14_567 18_667 ? O1 Na O1 75.25(13) 16_557 18_667 ? O1 Na O1 90.35(17) 3_665 18_667 ? O1 Na O1 138.72(6) . 18_667 ? O1 Na F 69.36(3) 5_565 13_676 ? O1 Na F 69.36(3) 14_567 13_676 ? O1 Na F 134.82(8) 16_557 13_676 ? O1 Na F 69.36(3) 3_665 13_676 ? O1 Na F 134.82(8) . 13_676 ? O1 Na F 69.36(3) 18_667 13_676 ? O1 Na F 69.36(3) 5_565 13_566 ? O1 Na F 69.36(3) 14_567 13_566 ? O1 Na F 69.36(3) 16_557 13_566 ? O1 Na F 134.82(8) 3_665 13_566 ? O1 Na F 69.36(3) . 13_566 ? O1 Na F 134.82(8) 18_667 13_566 ? F Na F 120.0 13_676 13_566 ? O1 Na F 134.82(8) 5_565 13_666 ? O1 Na F 134.82(8) 14_567 13_666 ? O1 Na F 69.36(3) 16_557 13_666 ? O1 Na F 69.36(3) 3_665 13_666 ? O1 Na F 69.36(3) . 13_666 ? O1 Na F 69.36(3) 18_667 13_666 ? F Na F 120.0 13_676 13_666 ? F Na F 120.0 13_566 13_666 ? O1 Na La 100.26(6) 5_565 13_566 ? O1 Na La 43.73(2) 14_567 13_566 ? O1 Na La 43.73(2) 16_557 13_566 ? O1 Na La 174.24(8) 3_665 13_566 ? O1 Na La 100.26(6) . 13_566 ? O1 Na La 95.41(8) 18_667 13_566 ? F Na La 112.723(2) 13_676 13_566 ? F Na La 39.416(6) 13_566 13_566 ? F Na La 112.723(2) 13_666 13_566 ? O1 Na La 43.73(2) 5_565 2_665 ? O1 Na La 100.26(6) 14_567 2_665 ? O1 Na La 174.24(8) 16_557 2_665 ? O1 Na La 43.73(2) 3_665 2_665 ? O1 Na La 95.41(8) . 2_665 ? O1 Na La 100.26(6) 18_667 2_665 ? F Na La 39.416(6) 13_676 2_665 ? F Na La 112.723(2) 13_566 2_665 ? F Na La 112.723(2) 13_666 2_665 ? La Na La 134.554(4) 13_566 2_665 ? O1 Na Ce 100.26(6) 5_565 13_566 ? O1 Na Ce 43.73(2) 14_567 13_566 ? O1 Na Ce 43.73(2) 16_557 13_566 ? O1 Na Ce 174.24(8) 3_665 13_566 ? O1 Na Ce 100.26(6) . 13_566 ? O1 Na Ce 95.41(8) 18_667 13_566 ? F Na Ce 112.723(2) 13_676 13_566 ? F Na Ce 39.416(6) 13_566 13_566 ? F Na Ce 112.723(2) 13_666 13_566 ? La Na Ce 0.0 13_566 13_566 ? La Na Ce 134.554(4) 2_665 13_566 ? Pr F La 180.0 14_566 . ? Pr F La 0.0 14_566 14_566 ? La F La 180.0 . 14_566 ? Pr F Ce 0.0 14_566 14_566 ? La F Ce 180.0 . 14_566 ? La F Ce 0.0 14_566 14_566 ? Pr F Sr 0.0 14_566 14_566 ? La F Sr 180.0 . 14_566 ? La F Sr 0.0 14_566 14_566 ? Ce F Sr 0.0 14_566 14_566 ? Pr F Nd 0.0 14_566 14_566 ? La F Nd 180.0 . 14_566 ? La F Nd 0.0 14_566 14_566 ? Ce F Nd 0.0 14_566 14_566 ? Sr F Nd 0.0 14_566 14_566 ? Pr F Ca 90.0 14_566 13_676 ? La F Ca 90.0 . 13_676 ? La F Ca 90.0 14_566 13_676 ? Ce F Ca 90.0 14_566 13_676 ? Sr F Ca 90.0 14_566 13_676 ? Nd F Ca 90.0 14_566 13_676 ? Pr F Na 90.0 14_566 13_566 ? La F Na 90.0 . 13_566 ? La F Na 90.0 14_566 13_566 ? Ce F Na 90.0 14_566 13_566 ? Sr F Na 90.0 14_566 13_566 ? Nd F Na 90.0 14_566 13_566 ? Ca F Na 120.0 13_676 13_566 ? O1 C1 O1 119.92(4) 18_557 16_557 ? O1 C1 O1 119.92(4) 18_557 14_557 ? O1 C1 O1 119.92(4) 16_557 14_557 ? O1 C1 La 60.63(10) 18_557 13_566 ? O1 C1 La 60.63(10) 16_557 13_566 ? O1 C1 La 163.7(6) 14_557 13_566 ? O1 C1 Pr 60.63(10) 18_557 13_566 ? O1 C1 Pr 60.63(10) 16_557 13_566 ? O1 C1 Pr 163.7(6) 14_557 13_566 ? La C1 Pr 0.000(17) 13_566 13_566 ? O1 C1 Ce 60.63(10) 18_557 13_566 ? O1 C1 Ce 60.63(10) 16_557 13_566 ? O1 C1 Ce 163.7(6) 14_557 13_566 ? La C1 Ce 0.000(17) 13_566 13_566 ? Pr C1 Ce 0.000(17) 13_566 13_566 ? O1 C1 Nd 60.63(10) 18_557 13_566 ? O1 C1 Nd 60.63(10) 16_557 13_566 ? O1 C1 Nd 163.7(6) 14_557 13_566 ? La C1 Nd 0.000(17) 13_566 13_566 ? Pr C1 Nd 0.000(17) 13_566 13_566 ? Ce C1 Nd 0.000(17) 13_566 13_566 ? O1 C1 Sr 60.63(10) 18_557 13_566 ? O1 C1 Sr 60.63(10) 16_557 13_566 ? O1 C1 Sr 163.7(6) 14_557 13_566 ? La C1 Sr 0.000(17) 13_566 13_566 ? Pr C1 Sr 0.000(17) 13_566 13_566 ? Ce C1 Sr 0.000(17) 13_566 13_566 ? Nd C1 Sr 0.000(17) 13_566 13_566 ? O1 C1 La 60.63(10) 18_557 13_556 ? O1 C1 La 163.7(6) 16_557 13_556 ? O1 C1 La 60.63(10) 14_557 13_556 ? La C1 La 113.80(12) 13_566 13_556 ? Pr C1 La 113.80(12) 13_566 13_556 ? Ce C1 La 113.80(12) 13_566 13_556 ? Nd C1 La 113.80(12) 13_566 13_556 ? Sr C1 La 113.80(12) 13_566 13_556 ? O1 C1 Ce 60.63(10) 18_557 13_556 ? O1 C1 Ce 163.7(6) 16_557 13_556 ? O1 C1 Ce 60.63(10) 14_557 13_556 ? La C1 Ce 113.80(12) 13_566 13_556 ? Pr C1 Ce 113.80(12) 13_566 13_556 ? Ce C1 Ce 113.80(12) 13_566 13_556 ? Nd C1 Ce 113.80(12) 13_566 13_556 ? Sr C1 Ce 113.80(12) 13_566 13_556 ? La C1 Ce 0.0 13_556 13_556 ? O1 C1 Nd 60.63(10) 18_557 13_556 ? O1 C1 Nd 163.7(6) 16_557 13_556 ? O1 C1 Nd 60.63(10) 14_557 13_556 ? La C1 Nd 113.80(12) 13_566 13_556 ? Pr C1 Nd 113.80(12) 13_566 13_556 ? Ce C1 Nd 113.80(12) 13_566 13_556 ? Nd C1 Nd 113.80(12) 13_566 13_556 ? Sr C1 Nd 113.80(12) 13_566 13_556 ? La C1 Nd 0.0 13_556 13_556 ? Ce C1 Nd 0.0 13_556 13_556 ? O1 C1 Sr 60.63(10) 18_557 13_556 ? O1 C1 Sr 163.7(6) 16_557 13_556 ? O1 C1 Sr 60.63(10) 14_557 13_556 ? La C1 Sr 113.80(12) 13_566 13_556 ? Pr C1 Sr 113.80(12) 13_566 13_556 ? Ce C1 Sr 113.80(12) 13_566 13_556 ? Nd C1 Sr 113.80(12) 13_566 13_556 ? Sr C1 Sr 113.80(12) 13_566 13_556 ? La C1 Sr 0.0 13_556 13_556 ? Ce C1 Sr 0.0 13_556 13_556 ? Nd C1 Sr 0.0 13_556 13_556 ? O2 C2 O2 119.97(3) . 3_655 ? O2 C2 O2 119.97(3) . 5_665 ? O2 C2 O2 119.97(3) 3_655 5_665 ? O2 C2 Ba 63.11(18) . 2_655 ? O2 C2 Ba 63.11(18) 3_655 2_655 ? O2 C2 Ba 151.5(5) 5_665 2_655 ? O2 C2 Ba 151.5(5) . 2_665 ? O2 C2 Ba 63.11(18) 3_655 2_665 ? O2 C2 Ba 63.11(18) 5_665 2_665 ? Ba C2 Ba 100.48(15) 2_655 2_665 ? O2 C2 Ba 63.11(18) . 2 ? O2 C2 Ba 151.5(5) 3_655 2 ? O2 C2 Ba 63.11(18) 5_665 2 ? Ba C2 Ba 100.48(15) 2_655 2 ? Ba C2 Ba 100.48(15) 2_665 2 ? C1 O1 Na 133.2(4) 14_557 . ? C1 O1 Pr 94.76(14) 14_557 2_655 ? Na O1 Pr 98.24(8) . 2_655 ? C1 O1 La 94.76(14) 14_557 2_655 ? Na O1 La 98.24(8) . 2_655 ? Pr O1 La 0.000(19) 2_655 2_655 ? C1 O1 Nd 94.76(14) 14_557 2_655 ? Na O1 Nd 98.24(8) . 2_655 ? Pr O1 Nd 0.000(19) 2_655 2_655 ? La O1 Nd 0.000(19) 2_655 2_655 ? C1 O1 Ce 94.76(14) 14_557 2_655 ? Na O1 Ce 98.24(8) . 2_655 ? Pr O1 Ce 0.000(19) 2_655 2_655 ? La O1 Ce 0.000(19) 2_655 2_655 ? Nd O1 Ce 0.000(19) 2_655 2_655 ? C1 O1 Sr 94.76(14) 14_557 2_655 ? Na O1 Sr 98.24(8) . 2_655 ? Pr O1 Sr 0.000(19) 2_655 2_655 ? La O1 Sr 0.000(19) 2_655 2_655 ? Nd O1 Sr 0.000(19) 2_655 2_655 ? Ce O1 Sr 0.000(19) 2_655 2_655 ? C1 O1 La 94.76(14) 14_557 2 ? Na O1 La 98.24(8) . 2 ? Pr O1 La 146.65(13) 2_655 2 ? La O1 La 146.65(13) 2_655 2 ? Nd O1 La 146.65(13) 2_655 2 ? Ce O1 La 146.65(13) 2_655 2 ? Sr O1 La 146.65(13) 2_655 2 ? C1 O1 Nd 94.76(14) 14_557 2 ? Na O1 Nd 98.24(8) . 2 ? Pr O1 Nd 146.65(13) 2_655 2 ? La O1 Nd 146.65(13) 2_655 2 ? Nd O1 Nd 146.65(13) 2_655 2 ? Ce O1 Nd 146.65(13) 2_655 2 ? Sr O1 Nd 146.65(13) 2_655 2 ? La O1 Nd 0.0 2 2 ? C1 O1 Sr 94.76(14) 14_557 2 ? Na O1 Sr 98.24(8) . 2 ? Pr O1 Sr 146.65(13) 2_655 2 ? La O1 Sr 146.65(13) 2_655 2 ? Nd O1 Sr 146.65(13) 2_655 2 ? Ce O1 Sr 146.65(13) 2_655 2 ? Sr O1 Sr 146.65(13) 2_655 2 ? La O1 Sr 0.0 2 2 ? Nd O1 Sr 0.0 2 2 ? C1 O1 Pr 94.76(14) 14_557 2 ? Na O1 Pr 98.24(8) . 2 ? Pr O1 Pr 146.65(13) 2_655 2 ? La O1 Pr 146.65(13) 2_655 2 ? Nd O1 Pr 146.65(13) 2_655 2 ? Ce O1 Pr 146.65(13) 2_655 2 ? Sr O1 Pr 146.65(13) 2_655 2 ? La O1 Pr 0.0 2 2 ? Nd O1 Pr 0.0 2 2 ? Sr O1 Pr 0.0 2 2 ? C2 O2 Pr 131.0(4) . 1_545 ? C2 O2 Nd 131.0(4) . 1_545 ? Pr O2 Nd 0.0 1_545 1_545 ? C2 O2 Sr 131.0(4) . 1_545 ? Pr O2 Sr 0.0 1_545 1_545 ? Nd O2 Sr 0.0 1_545 1_545 ? C2 O2 La 131.0(4) . 1_545 ? Pr O2 La 0.0 1_545 1_545 ? Nd O2 La 0.0 1_545 1_545 ? Sr O2 La 0.0 1_545 1_545 ? C2 O2 Ce 131.0(4) . 1_545 ? Pr O2 Ce 0.0 1_545 1_545 ? Nd O2 Ce 0.0 1_545 1_545 ? Sr O2 Ce 0.0 1_545 1_545 ? La O2 Ce 0.0 1_545 1_545 ? C2 O2 Ba 94.3(2) . 2_655 ? Pr O2 Ba 109.44(8) 1_545 2_655 ? Nd O2 Ba 109.44(8) 1_545 2_655 ? Sr O2 Ba 109.44(8) 1_545 2_655 ? La O2 Ba 109.44(8) 1_545 2_655 ? Ce O2 Ba 109.44(8) 1_545 2_655 ? C2 O2 Ba 94.3(2) . 2 ? Pr O2 Ba 109.44(8) 1_545 2 ? Nd O2 Ba 109.44(8) 1_545 2 ? Sr O2 Ba 109.44(8) 1_545 2 ? La O2 Ba 109.44(8) 1_545 2 ? Ce O2 Ba 109.44(8) 1_545 2 ? Ba O2 Ba 118.52(11) 2_655 2 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.768 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.141