# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 880074' #TrackingRef '- LBYM.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Lithum Yttrium Barium Molybdate ; _chemical_name_common 'Lithum Yttrium Barium Molybdate' _chemical_melting_point 'not measured' _chemical_formula_moiety Ba2Li3Mo8O32Y3 _chemical_formula_sum 'Ba2 Li3 Mo8 O32 Y3' _chemical_formula_weight 1841.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 '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' Mo Mo -1.6832 0.6857 '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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/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 5.2052(6) _cell_length_b 12.6763(17) _cell_length_c 19.107(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.293(12) _cell_angle_gamma 90.00 _cell_volume 1260.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 20 _cell_measurement_theta_min 2.13 _cell_measurement_theta_max 25.46 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 4.853 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1660 _exptl_absorpt_coefficient_mu 13.844 _exptl_absorpt_correction_type Psi-scan _exptl_absorpt_correction_T_min 0.352 _exptl_absorpt_correction_T_max 0.700 _exptl_absorpt_process_details 'Psi (Rigaku WinAFC)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating-anode generator' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 0.342 _diffrn_standards_decay_% 2.6187 _diffrn_reflns_number 1351 _diffrn_reflns_av_R_equivalents 0.1384 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 25.46 _reflns_number_total 1177 _reflns_number_gt 1111 _reflns_threshold_expression >2sigma(I) _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction 'CrystalStructure Version 3.10' _computing_structure_solution 'Siemens SHELXTL^TM^ 5' _computing_structure_refinement 'Siemens SHELXTL^TM^ 5' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Siemens SHELXTL^TM^ 5' _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^)+(0.0736P)^2^+15.4672P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0034(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1177 _refine_ls_number_parameters 111 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1123 _refine_ls_wR_factor_gt 0.1109 _refine_ls_goodness_of_fit_ref 1.190 _refine_ls_restrained_S_all 1.188 _refine_ls_shift/su_max 0.000 _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 Y1 Y 1.00230(17) 0.14745(7) -0.03159(5) 0.0039(3) Uani 0.75 1 d P . . Li1 Li 1.00230(17) 0.14745(7) -0.03159(5) 0.0039(3) Uani 0.25 1 d P . . Li2 Li 0.5000 0.185(3) 0.2500 0.051(9) Uani 1 2 d S . . Ba1 Ba 0.5000 0.47047(5) 0.2500 0.0087(3) Uani 1 2 d S . . Mo1 Mo 0.99949(12) 0.26079(5) 0.14950(4) 0.0050(3) Uani 1 1 d . . . Mo2 Mo 0.51029(12) 0.05952(5) 0.09194(4) 0.0052(3) Uani 1 1 d . . . O1 O 1.2279(11) 0.3016(5) 0.2129(3) 0.0122(13) Uani 1 1 d U . . O2 O 0.8585(11) 0.1457(5) 0.1793(3) 0.0112(13) Uani 1 1 d . . . O3 O 0.7470(11) 0.3528(4) 0.1356(3) 0.0094(12) Uani 1 1 d . . . O4 O 1.1682(11) 0.2402(5) 0.0688(3) 0.0092(12) Uani 1 1 d . . . O5 O 0.3772(11) 0.0853(5) 0.1730(3) 0.0135(13) Uani 1 1 d . . . O6 O 0.6580(11) 0.1687(5) 0.0464(3) 0.0102(12) Uani 1 1 d . . . O7 O 0.2473(12) 0.0179(5) 0.0364(3) 0.0112(13) Uani 1 1 d . . . O8 O 0.7335(11) -0.0443(5) 0.1049(3) 0.0102(13) Uani 1 1 d . . . 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 Y1 0.0064(5) 0.0023(6) 0.0030(6) 0.0000(4) 0.0018(4) -0.0001(4) Li1 0.0064(5) 0.0023(6) 0.0030(6) 0.0000(4) 0.0018(4) -0.0001(4) Li2 0.07(2) 0.034(17) 0.04(2) 0.000 -0.024(18) 0.000 Ba1 0.0126(4) 0.0033(4) 0.0103(5) 0.000 0.0014(3) 0.000 Mo1 0.0068(4) 0.0040(4) 0.0043(5) 0.0005(2) 0.0019(3) 0.0002(2) Mo2 0.0067(4) 0.0048(4) 0.0042(5) 0.0012(2) 0.0018(3) 0.0000(2) O1 0.016(3) 0.007(3) 0.013(3) 0.000(2) 0.001(2) -0.006(2) O2 0.015(3) 0.013(3) 0.006(3) 0.006(2) 0.000(2) -0.002(2) O3 0.013(3) 0.004(3) 0.012(3) -0.001(2) 0.005(2) 0.001(2) O4 0.013(3) 0.011(3) 0.005(3) -0.002(2) 0.004(2) -0.002(2) O5 0.010(3) 0.018(3) 0.013(3) -0.001(3) 0.006(2) -0.003(2) O6 0.013(3) 0.009(3) 0.008(3) 0.000(2) 0.002(2) 0.000(2) O7 0.014(3) 0.008(3) 0.012(3) 0.000(2) 0.005(2) -0.001(2) O8 0.011(3) 0.007(3) 0.013(3) -0.001(2) 0.003(2) 0.002(2) _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 Y1 O3 2.349(6) 7_655 ? Y1 O4 2.351(6) 7_755 ? Y1 O6 2.372(6) . ? Y1 O8 2.377(6) 5_755 ? Y1 O4 2.394(6) . ? Y1 O7 2.437(6) 1_655 ? Y1 O7 2.466(6) 5_655 ? Y1 O6 2.489(6) 7_655 ? Y1 Mo1 3.6034(13) 7_655 ? Y1 Y1 3.8374(19) 7_755 ? Y1 Y1 3.9062(19) 7_655 ? Y1 Y1 3.9287(19) 5_755 ? Li2 O5 2.03(2) . ? Li2 O5 2.03(2) 2_655 ? Li2 O1 2.16(2) 2_755 ? Li2 O1 2.16(2) 1_455 ? Li2 O2 2.381(9) . ? Li2 O2 2.381(9) 2_655 ? Li2 Mo1 3.342(10) 2_755 ? Li2 Mo1 3.342(10) 1_455 ? Li2 Ba1 3.62(3) . ? Li2 Ba1 3.77(2) 3_445 ? Li2 Ba1 3.77(2) 3_545 ? Ba1 O1 2.654(6) 1_455 ? Ba1 O1 2.654(6) 2_755 ? Ba1 O2 2.694(6) 4_655 ? Ba1 O2 2.694(6) 3_455 ? Ba1 O5 2.875(6) 4 ? Ba1 O5 2.875(6) 3 ? Ba1 O3 2.963(6) . ? Ba1 O3 2.963(6) 2_655 ? Ba1 O8 3.078(6) 3_455 ? Ba1 O8 3.078(6) 4_655 ? Ba1 Li2 3.77(2) 3 ? Mo1 O2 1.734(6) . ? Mo1 O1 1.756(6) . ? Mo1 O3 1.773(6) . ? Mo1 O4 1.811(6) . ? Mo1 Li2 3.342(10) 1_655 ? Mo1 Y1 3.6034(13) 7_655 ? Mo2 O5 1.742(6) . ? Mo2 O8 1.770(6) . ? Mo2 O7 1.792(6) . ? Mo2 O6 1.815(6) . ? O1 Li2 2.16(2) 1_655 ? O1 Ba1 2.654(6) 1_655 ? O2 Ba1 2.694(6) 3_545 ? O3 Li1 2.349(6) 7_655 ? O3 Y1 2.349(6) 7_655 ? O4 Li1 2.351(6) 7_755 ? O4 Y1 2.351(6) 7_755 ? O5 Ba1 2.875(6) 3_445 ? O6 Li1 2.489(6) 7_655 ? O6 Y1 2.489(6) 7_655 ? O7 Li1 2.437(6) 1_455 ? O7 Y1 2.437(6) 1_455 ? O7 Li1 2.466(6) 5_655 ? O7 Y1 2.466(6) 5_655 ? O8 Li1 2.377(6) 5_755 ? O8 Y1 2.377(6) 5_755 ? O8 Ba1 3.078(6) 3_545 ? 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 Y1 O4 97.9(2) 7_655 7_755 ? O3 Y1 O6 96.9(2) 7_655 . ? O4 Y1 O6 133.4(2) 7_755 . ? O3 Y1 O8 79.4(2) 7_655 5_755 ? O4 Y1 O8 73.7(2) 7_755 5_755 ? O6 Y1 O8 152.6(2) . 5_755 ? O3 Y1 O4 149.4(2) 7_655 . ? O4 Y1 O4 72.1(2) 7_755 . ? O6 Y1 O4 72.8(2) . . ? O8 Y1 O4 122.6(2) 5_755 . ? O3 Y1 O7 136.3(2) 7_655 1_655 ? O4 Y1 O7 101.1(2) 7_755 1_655 ? O6 Y1 O7 97.8(2) . 1_655 ? O8 Y1 O7 68.9(2) 5_755 1_655 ? O4 Y1 O7 74.3(2) . 1_655 ? O3 Y1 O7 71.7(2) 7_655 5_655 ? O4 Y1 O7 152.9(2) 7_755 5_655 ? O6 Y1 O7 73.5(2) . 5_655 ? O8 Y1 O7 79.7(2) 5_755 5_655 ? O4 Y1 O7 128.9(2) . 5_655 ? O7 Y1 O7 73.5(2) 1_655 5_655 ? O3 Y1 O6 74.21(19) 7_655 7_655 ? O4 Y1 O6 69.1(2) 7_755 7_655 ? O6 Y1 O6 73.1(2) . 7_655 ? O8 Y1 O6 130.2(2) 5_755 7_655 ? O4 Y1 O6 75.2(2) . 7_655 ? O7 Y1 O6 149.5(2) 1_655 7_655 ? O7 Y1 O6 128.0(2) 5_655 7_655 ? O3 Y1 Mo1 24.86(14) 7_655 7_655 ? O4 Y1 Mo1 98.00(15) 7_755 7_655 ? O6 Y1 Mo1 78.97(15) . 7_655 ? O8 Y1 Mo1 103.30(15) 5_755 7_655 ? O4 Y1 Mo1 125.84(15) . 7_655 ? O7 Y1 Mo1 156.09(15) 1_655 7_655 ? O7 Y1 Mo1 82.93(15) 5_655 7_655 ? O6 Y1 Mo1 52.44(14) 7_655 7_655 ? O3 Y1 Y1 128.43(14) 7_655 7_755 ? O4 Y1 Y1 36.41(15) 7_755 7_755 ? O6 Y1 Y1 103.73(15) . 7_755 ? O8 Y1 Y1 99.47(14) 5_755 7_755 ? O4 Y1 Y1 35.66(14) . 7_755 ? O7 Y1 Y1 87.08(15) 1_655 7_755 ? O7 Y1 Y1 159.58(15) 5_655 7_755 ? O6 Y1 Y1 67.83(13) 7_655 7_755 ? Mo1 Y1 Y1 116.77(4) 7_655 7_755 ? O3 Y1 Y1 84.26(14) 7_655 7_655 ? O4 Y1 Y1 100.98(15) 7_755 7_655 ? O6 Y1 Y1 37.56(15) . 7_655 ? O8 Y1 Y1 161.86(16) 5_755 7_655 ? O4 Y1 Y1 70.02(15) . 7_655 ? O7 Y1 Y1 129.14(15) 1_655 7_655 ? O7 Y1 Y1 102.69(14) 5_655 7_655 ? O6 Y1 Y1 35.51(14) 7_655 7_655 ? Mo1 Y1 Y1 59.70(3) 7_655 7_655 ? Y1 Y1 Y1 84.47(4) 7_755 7_655 ? O3 Y1 Y1 104.58(14) 7_655 5_755 ? O4 Y1 Y1 132.73(15) 7_755 5_755 ? O6 Y1 Y1 84.56(15) . 5_755 ? O8 Y1 Y1 70.44(15) 5_755 5_755 ? O4 Y1 Y1 103.05(15) . 5_755 ? O7 Y1 Y1 37.01(14) 1_655 5_755 ? O7 Y1 Y1 36.50(14) 5_655 5_755 ? O6 Y1 Y1 157.13(14) 7_655 5_755 ? Mo1 Y1 Y1 119.34(4) 7_655 5_755 ? Y1 Y1 Y1 123.83(5) 7_755 5_755 ? Y1 Y1 Y1 121.97(5) 7_655 5_755 ? O5 Li2 O5 103.0(15) . 2_655 ? O5 Li2 O1 149.1(3) . 2_755 ? O5 Li2 O1 89.7(3) 2_655 2_755 ? O5 Li2 O1 89.7(3) . 1_455 ? O5 Li2 O1 149.1(3) 2_655 1_455 ? O1 Li2 O1 93.5(13) 2_755 1_455 ? O5 Li2 O2 72.3(5) . . ? O5 Li2 O2 92.4(8) 2_655 . ? O1 Li2 O2 79.2(4) 2_755 . ? O1 Li2 O2 118.3(7) 1_455 . ? O5 Li2 O2 92.4(8) . 2_655 ? O5 Li2 O2 72.3(5) 2_655 2_655 ? O1 Li2 O2 118.3(7) 2_755 2_655 ? O1 Li2 O2 79.2(4) 1_455 2_655 ? O2 Li2 O2 155.8(16) . 2_655 ? O5 Li2 Mo1 145.4(8) . 2_755 ? O5 Li2 Mo1 62.3(2) 2_655 2_755 ? O1 Li2 Mo1 27.89(18) 2_755 2_755 ? O1 Li2 Mo1 119.4(12) 1_455 2_755 ? O2 Li2 Mo1 77.02(19) . 2_755 ? O2 Li2 Mo1 110.17(19) 2_655 2_755 ? O5 Li2 Mo1 62.3(2) . 1_455 ? O5 Li2 Mo1 145.4(8) 2_655 1_455 ? O1 Li2 Mo1 119.4(12) 2_755 1_455 ? O1 Li2 Mo1 27.89(18) 1_455 1_455 ? O2 Li2 Mo1 110.17(19) . 1_455 ? O2 Li2 Mo1 77.02(19) 2_655 1_455 ? Mo1 Li2 Mo1 146.6(11) 2_755 1_455 ? O5 Li2 Ba1 128.5(8) . . ? O5 Li2 Ba1 128.5(8) 2_655 . ? O1 Li2 Ba1 46.7(7) 2_755 . ? O1 Li2 Ba1 46.7(7) 1_455 . ? O2 Li2 Ba1 102.1(8) . . ? O2 Li2 Ba1 102.1(8) 2_655 . ? Mo1 Li2 Ba1 73.3(5) 2_755 . ? Mo1 Li2 Ba1 73.3(5) 1_455 . ? O5 Li2 Ba1 49.0(5) . 3_445 ? O5 Li2 Ba1 75.9(8) 2_655 3_445 ? O1 Li2 Ba1 160.8(3) 2_755 3_445 ? O1 Li2 Ba1 92.6(3) 1_455 3_445 ? O2 Li2 Ba1 113.5(10) . 3_445 ? O2 Li2 Ba1 45.4(5) 2_655 3_445 ? Mo1 Li2 Ba1 137.5(6) 2_755 3_445 ? Mo1 Li2 Ba1 71.2(2) 1_455 3_445 ? Ba1 Li2 Ba1 136.3(4) . 3_445 ? O5 Li2 Ba1 75.9(8) . 3_545 ? O5 Li2 Ba1 49.0(5) 2_655 3_545 ? O1 Li2 Ba1 92.6(3) 2_755 3_545 ? O1 Li2 Ba1 160.8(3) 1_455 3_545 ? O2 Li2 Ba1 45.4(5) . 3_545 ? O2 Li2 Ba1 113.5(10) 2_655 3_545 ? Mo1 Li2 Ba1 71.2(2) 2_755 3_545 ? Mo1 Li2 Ba1 137.5(6) 1_455 3_545 ? Ba1 Li2 Ba1 136.3(4) . 3_545 ? Ba1 Li2 Ba1 87.5(7) 3_445 3_545 ? O1 Ba1 O1 72.5(3) 1_455 2_755 ? O1 Ba1 O2 159.59(19) 1_455 4_655 ? O1 Ba1 O2 113.13(19) 2_755 4_655 ? O1 Ba1 O2 113.13(19) 1_455 3_455 ? O1 Ba1 O2 159.59(19) 2_755 3_455 ? O2 Ba1 O2 68.9(3) 4_655 3_455 ? O1 Ba1 O5 100.29(18) 1_455 4 ? O1 Ba1 O5 129.63(19) 2_755 4 ? O2 Ba1 O5 60.54(18) 4_655 4 ? O2 Ba1 O5 69.93(19) 3_455 4 ? O1 Ba1 O5 129.63(19) 1_455 3 ? O1 Ba1 O5 100.29(18) 2_755 3 ? O2 Ba1 O5 69.93(19) 4_655 3 ? O2 Ba1 O5 60.54(18) 3_455 3 ? O5 Ba1 O5 119.2(3) 4 3 ? O1 Ba1 O3 68.57(17) 1_455 . ? O1 Ba1 O3 63.47(18) 2_755 . ? O2 Ba1 O3 131.81(17) 4_655 . ? O2 Ba1 O3 99.42(17) 3_455 . ? O5 Ba1 O3 160.87(17) 4 . ? O5 Ba1 O3 64.21(17) 3 . ? O1 Ba1 O3 63.47(18) 1_455 2_655 ? O1 Ba1 O3 68.57(17) 2_755 2_655 ? O2 Ba1 O3 99.42(17) 4_655 2_655 ? O2 Ba1 O3 131.81(17) 3_455 2_655 ? O5 Ba1 O3 64.21(17) 4 2_655 ? O5 Ba1 O3 160.86(17) 3 2_655 ? O3 Ba1 O3 119.5(2) . 2_655 ? O1 Ba1 O8 58.88(18) 1_455 3_455 ? O1 Ba1 O8 114.74(18) 2_755 3_455 ? O2 Ba1 O8 127.91(17) 4_655 3_455 ? O2 Ba1 O8 59.07(17) 3_455 3_455 ? O5 Ba1 O8 101.10(17) 4 3_455 ? O5 Ba1 O8 82.48(17) 3 3_455 ? O3 Ba1 O8 59.95(16) . 3_455 ? O3 Ba1 O8 116.07(16) 2_655 3_455 ? O1 Ba1 O8 114.74(18) 1_455 4_655 ? O1 Ba1 O8 58.88(18) 2_755 4_655 ? O2 Ba1 O8 59.07(17) 4_655 4_655 ? O2 Ba1 O8 127.91(17) 3_455 4_655 ? O5 Ba1 O8 82.48(17) 4 4_655 ? O5 Ba1 O8 101.10(17) 3 4_655 ? O3 Ba1 O8 116.07(16) . 4_655 ? O3 Ba1 O8 59.95(17) 2_655 4_655 ? O8 Ba1 O8 173.0(2) 3_455 4_655 ? O1 Ba1 Li2 36.25(13) 1_455 . ? O1 Ba1 Li2 36.25(13) 2_755 . ? O2 Ba1 Li2 145.55(13) 4_655 . ? O2 Ba1 Li2 145.55(13) 3_455 . ? O5 Ba1 Li2 120.41(13) 4 . ? O5 Ba1 Li2 120.41(13) 3 . ? O3 Ba1 Li2 59.77(11) . . ? O3 Ba1 Li2 59.77(11) 2_655 . ? O8 Ba1 Li2 86.51(11) 3_455 . ? O8 Ba1 Li2 86.51(11) 4_655 . ? O1 Ba1 Li2 161.3(2) 1_455 3 ? O1 Ba1 Li2 102.6(4) 2_755 3 ? O2 Ba1 Li2 39.0(2) 4_655 3 ? O2 Ba1 Li2 65.5(3) 3_455 3 ? O5 Ba1 Li2 96.6(3) 4 3 ? O5 Ba1 Li2 32.24(16) 3 3 ? O3 Ba1 Li2 93.0(3) . 3 ? O3 Ba1 Li2 132.47(12) 2_655 3 ? O8 Ba1 Li2 109.97(15) 3_455 3 ? O8 Ba1 Li2 75.32(17) 4_655 3 ? Li2 Ba1 Li2 136.3(4) . 3 ? O2 Mo1 O1 107.8(3) . . ? O2 Mo1 O3 106.5(3) . . ? O1 Mo1 O3 113.4(3) . . ? O2 Mo1 O4 112.1(3) . . ? O1 Mo1 O4 107.2(3) . . ? O3 Mo1 O4 109.9(3) . . ? O2 Mo1 Li2 84.3(5) . 1_655 ? O1 Mo1 Li2 35.0(6) . 1_655 ? O3 Mo1 Li2 147.2(5) . 1_655 ? O4 Mo1 Li2 93.5(2) . 1_655 ? O2 Mo1 Y1 99.8(2) . 7_655 ? O1 Mo1 Y1 143.7(2) . 7_655 ? O3 Mo1 Y1 33.9(2) . 7_655 ? O4 Mo1 Y1 82.67(19) . 7_655 ? Li2 Mo1 Y1 175.2(3) 1_655 7_655 ? O5 Mo2 O8 106.8(3) . . ? O5 Mo2 O7 105.5(3) . . ? O8 Mo2 O7 110.7(3) . . ? O5 Mo2 O6 117.7(3) . . ? O8 Mo2 O6 110.5(3) . . ? O7 Mo2 O6 105.5(3) . . ? Mo1 O1 Li2 117.1(7) . 1_655 ? Mo1 O1 Ba1 140.4(3) . 1_655 ? Li2 O1 Ba1 97.0(7) 1_655 1_655 ? Mo1 O2 Li2 110.7(8) . . ? Mo1 O2 Ba1 138.2(3) . 3_545 ? Li2 O2 Ba1 95.6(7) . 3_545 ? Mo1 O3 Li1 121.3(3) . 7_655 ? Mo1 O3 Y1 121.3(3) . 7_655 ? Li1 O3 Y1 0.00(5) 7_655 7_655 ? Mo1 O3 Ba1 123.6(3) . . ? Li1 O3 Ba1 112.6(2) 7_655 . ? Y1 O3 Ba1 112.6(2) 7_655 . ? Mo1 O4 Li1 122.8(3) . 7_755 ? Mo1 O4 Y1 122.8(3) . 7_755 ? Li1 O4 Y1 0.00(6) 7_755 7_755 ? Mo1 O4 Y1 125.4(3) . . ? Li1 O4 Y1 107.9(2) 7_755 . ? Y1 O4 Y1 107.9(2) 7_755 . ? Mo2 O5 Li2 129.5(4) . . ? Mo2 O5 Ba1 130.5(3) . 3_445 ? Li2 O5 Ba1 98.7(5) . 3_445 ? Mo2 O6 Y1 123.3(3) . . ? Mo2 O6 Li1 128.6(3) . 7_655 ? Y1 O6 Li1 106.9(2) . 7_655 ? Mo2 O6 Y1 128.6(3) . 7_655 ? Y1 O6 Y1 106.9(2) . 7_655 ? Li1 O6 Y1 0.00(6) 7_655 7_655 ? Mo2 O7 Li1 120.0(3) . 1_455 ? Mo2 O7 Y1 120.0(3) . 1_455 ? Li1 O7 Y1 0.00(6) 1_455 1_455 ? Mo2 O7 Li1 131.9(3) . 5_655 ? Li1 O7 Li1 106.5(2) 1_455 5_655 ? Y1 O7 Li1 106.5(2) 1_455 5_655 ? Mo2 O7 Y1 131.9(3) . 5_655 ? Li1 O7 Y1 106.5(2) 1_455 5_655 ? Y1 O7 Y1 106.5(2) 1_455 5_655 ? Li1 O7 Y1 0.00(5) 5_655 5_655 ? Mo2 O8 Li1 135.5(3) . 5_755 ? Mo2 O8 Y1 135.5(3) . 5_755 ? Li1 O8 Y1 0.00(6) 5_755 5_755 ? Mo2 O8 Ba1 111.2(3) . 3_545 ? Li1 O8 Ba1 108.0(2) 5_755 3_545 ? Y1 O8 Ba1 108.0(2) 5_755 3_545 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.46 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.165 _refine_diff_density_min -1.895 _refine_diff_density_rms 0.478