# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _publ_contact_author_name 'Bobev, Svilen' _publ_contact_author_email bobev@udel.edu _publ_section_title ; Synthesis, crystal and electronic structures of the new quaternary phases A5Cd2Sb5F (A=Sr, Ba, Eu), and the solid solutions Ba5Cd2Sb5Ox (0.52sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1266 _refine_ls_number_parameters 45 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0266 _refine_ls_R_factor_gt 0.0222 _refine_ls_wR_factor_ref 0.0478 _refine_ls_wR_factor_gt 0.0465 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _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 Sb1 Sb 0.0000 0.14887(2) 0.00924(3) 0.00780(11) Uani 1 2 d S . . Sb2 Sb 0.0000 0.49004(2) 0.15826(3) 0.00825(11) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29225(3) 0.2500 0.00744(14) Uani 1 4 d S . . Ba1 Ba 0.0000 0.274822(18) 0.61824(3) 0.00824(11) Uani 1 2 d S . . Ba2 Ba 0.0000 0.09537(3) 0.2500 0.00932(14) Uani 1 4 d S . . Ba3 Ba 0.0000 0.89916(3) 0.2500 0.00781(13) Uani 1 4 d S . . Ba4 Ba 0.0000 0.0000 0.0000 0.00863(13) Uani 1 4 d S . . Cd1 Cd 0.0000 0.36645(2) 0.08940(3) 0.00958(12) Uani 1 2 d S . . F1 F 0.0000 0.6502(3) 0.2500 0.0108(12) Uani 1 4 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 Sb1 0.0070(2) 0.0082(2) 0.0081(2) -0.00056(18) 0.000 0.000 Sb2 0.0086(2) 0.0093(2) 0.0068(2) 0.00027(18) 0.000 0.000 Sb3 0.0073(3) 0.0080(3) 0.0070(3) 0.000 0.000 0.000 Ba1 0.0088(2) 0.0088(2) 0.0071(2) 0.00008(16) 0.000 0.000 Ba2 0.0089(3) 0.0091(3) 0.0100(3) 0.000 0.000 0.000 Ba3 0.0064(3) 0.0080(3) 0.0091(3) 0.000 0.000 0.000 Ba4 0.0098(3) 0.0089(3) 0.0072(3) 0.0001(2) 0.000 0.000 Cd1 0.0085(3) 0.0115(3) 0.0087(3) -0.0013(2) 0.000 0.000 F1 0.012(3) 0.010(3) 0.011(3) 0.000 0.000 0.000 _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 Sb1 Cd1 2.9090(6) 13_455 ? Sb1 Cd1 2.9090(6) 13 ? Sb1 Ba4 3.4464(8) . ? Sb1 Ba1 3.4579(6) 6_554 ? Sb1 Ba1 3.4579(6) 6_454 ? Sb1 Ba1 3.5074(8) 10_556 ? Sb1 Ba2 3.8900(8) . ? Sb2 Sb2 2.8104(11) 10_556 ? Sb2 Cd1 3.0473(9) . ? Sb2 Ba4 3.4618(6) 5_455 ? Sb2 Ba4 3.4618(6) 5 ? Sb2 Ba3 3.5281(6) 5_445 ? Sb2 Ba3 3.5281(6) 5_545 ? Sb2 Ba2 3.7370(7) 5 ? Sb2 Ba2 3.7370(7) 5_455 ? Sb3 Cd1 2.9996(8) 10_556 ? Sb3 Cd1 2.9996(8) . ? Sb3 Ba3 3.4885(8) 5_545 ? Sb3 Ba3 3.4885(8) 5_445 ? Sb3 Ba1 3.5404(6) 6_454 ? Sb3 Ba1 3.5404(6) 13_556 ? Sb3 Ba1 3.5404(6) 13_456 ? Sb3 Ba1 3.5404(6) 6_554 ? Ba1 F1 2.661(4) 9_566 ? Ba1 Sb1 3.4579(6) 6_455 ? Ba1 Sb1 3.4579(6) 6 ? Ba1 Sb1 3.5073(8) 10_556 ? Ba1 Sb3 3.5404(6) 13_556 ? Ba1 Sb3 3.5404(6) 13_456 ? Ba1 Cd1 3.8222(8) 10_556 ? Ba1 Ba1 4.0365(11) 10_557 ? Ba1 Cd1 4.1142(8) 6_455 ? Ba1 Cd1 4.1142(8) 6 ? Ba1 Ba2 4.3752(7) 13_556 ? Ba1 Ba2 4.3752(7) 13_456 ? Ba2 F1 2.768(3) 5_545 ? Ba2 F1 2.768(3) 5_445 ? Ba2 Sb2 3.7370(7) 5_445 ? Ba2 Sb2 3.7370(7) 14_446 ? Ba2 Sb2 3.7370(7) 14_546 ? Ba2 Sb2 3.7370(7) 5_545 ? Ba2 Sb1 3.8901(8) 10_556 ? Ba2 Ba1 4.3752(7) 13_556 ? Ba2 Ba1 4.3752(7) 6_554 ? Ba2 Ba1 4.3752(7) 13_456 ? Ba2 Ba1 4.3752(7) 6_454 ? Ba3 Sb3 3.4884(8) 5_455 ? Ba3 Sb3 3.4884(8) 5 ? Ba3 Sb2 3.5280(6) 14_556 ? Ba3 Sb2 3.5280(6) 5 ? Ba3 Sb2 3.5280(6) 5_455 ? Ba3 Sb2 3.5280(6) 14_456 ? Ba3 Cd1 3.5606(6) 5_455 ? Ba3 Cd1 3.5606(6) 14_556 ? Ba3 Cd1 3.5606(6) 14_456 ? Ba3 Cd1 3.5606(6) 5 ? Ba3 Ba4 4.4840(7) 2_565 ? Ba3 Ba4 4.4840(7) 1_565 ? Ba4 Sb1 3.4465(8) 9 ? Ba4 Sb2 3.4618(6) 13_455 ? Ba4 Sb2 3.4618(6) 5_545 ? Ba4 Sb2 3.4618(6) 13 ? Ba4 Sb2 3.4618(6) 5_445 ? Ba4 Ba2 4.4195(7) 9 ? Ba4 Ba3 4.4839(7) 9_565 ? Ba4 Ba3 4.4839(7) 1_545 ? Cd1 Sb1 2.9090(6) 13_455 ? Cd1 Sb1 2.9090(6) 13 ? Cd1 Ba3 3.5607(6) 5_545 ? Cd1 Ba3 3.5607(6) 5_445 ? Cd1 Ba1 3.8220(9) 10_556 ? Cd1 Ba1 4.1143(8) 6_454 ? Cd1 Ba1 4.1143(8) 6_554 ? F1 Ba1 2.661(4) 9_566 ? F1 Ba1 2.661(4) 2_564 ? F1 Ba2 2.768(3) 5_455 ? F1 Ba2 2.768(3) 5 ? 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 Cd1 Sb1 Cd1 115.52(3) 13_455 13 ? Cd1 Sb1 Ba4 81.777(15) 13_455 . ? Cd1 Sb1 Ba4 81.777(15) 13 . ? Cd1 Sb1 Ba1 156.18(2) 13_455 6_554 ? Cd1 Sb1 Ba1 73.211(16) 13 6_554 ? Ba4 Sb1 Ba1 121.994(13) . 6_554 ? Cd1 Sb1 Ba1 73.211(16) 13_455 6_454 ? Cd1 Sb1 Ba1 156.18(2) 13 6_454 ? Ba4 Sb1 Ba1 121.994(13) . 6_454 ? Ba1 Sb1 Ba1 90.72(2) 6_554 6_454 ? Cd1 Sb1 Ba1 79.163(16) 13_455 10_556 ? Cd1 Sb1 Ba1 79.163(16) 13 10_556 ? Ba4 Sb1 Ba1 143.815(18) . 10_556 ? Ba1 Sb1 Ba1 81.073(16) 6_554 10_556 ? Ba1 Sb1 Ba1 81.073(17) 6_454 10_556 ? Cd1 Sb1 Ba2 116.981(15) 13_455 . ? Cd1 Sb1 Ba2 116.981(15) 13 . ? Ba4 Sb1 Ba2 73.805(13) . . ? Ba1 Sb1 Ba2 72.818(14) 6_554 . ? Ba1 Sb1 Ba2 72.818(14) 6_454 . ? Ba1 Sb1 Ba2 142.379(18) 10_556 . ? Sb2 Sb2 Cd1 110.251(14) 10_556 . ? Sb2 Sb2 Ba4 134.451(9) 10_556 5_455 ? Cd1 Sb2 Ba4 79.631(13) . 5_455 ? Sb2 Sb2 Ba4 134.451(10) 10_556 5 ? Cd1 Sb2 Ba4 79.631(13) . 5 ? Ba4 Sb2 Ba4 90.591(18) 5_455 5 ? Sb2 Sb2 Ba3 66.527(9) 10_556 5_445 ? Cd1 Sb2 Ba3 65.096(15) . 5_445 ? Ba4 Sb2 Ba3 79.800(12) 5_455 5_445 ? Ba4 Sb2 Ba3 144.513(17) 5 5_445 ? Sb2 Sb2 Ba3 66.527(9) 10_556 5_545 ? Cd1 Sb2 Ba3 65.096(15) . 5_545 ? Ba4 Sb2 Ba3 144.513(17) 5_455 5_545 ? Ba4 Sb2 Ba3 79.800(12) 5 5_545 ? Ba3 Sb2 Ba3 88.44(2) 5_445 5_545 ? Sb2 Sb2 Ba2 67.913(9) 10_556 5 ? Cd1 Sb2 Ba2 137.890(11) . 5 ? Ba4 Sb2 Ba2 133.464(17) 5_455 5 ? Ba4 Sb2 Ba2 75.640(11) 5 5 ? Ba3 Sb2 Ba2 134.257(17) 5_445 5 ? Ba3 Sb2 Ba2 77.264(17) 5_545 5 ? Sb2 Sb2 Ba2 67.913(9) 10_556 5_455 ? Cd1 Sb2 Ba2 137.890(11) . 5_455 ? Ba4 Sb2 Ba2 75.640(11) 5_455 5_455 ? Ba4 Sb2 Ba2 133.464(17) 5 5_455 ? Ba3 Sb2 Ba2 77.264(18) 5_445 5_455 ? Ba3 Sb2 Ba2 134.257(17) 5_545 5_455 ? Ba2 Sb2 Ba2 82.36(2) 5 5_455 ? Cd1 Sb3 Cd1 110.20(3) 10_556 . ? Cd1 Sb3 Ba3 66.070(14) 10_556 5_545 ? Cd1 Sb3 Ba3 66.071(14) . 5_545 ? Cd1 Sb3 Ba3 66.070(14) 10_556 5_445 ? Cd1 Sb3 Ba3 66.071(14) . 5_445 ? Ba3 Sb3 Ba3 89.71(3) 5_545 5_445 ? Cd1 Sb3 Ba1 135.913(8) 10_556 6_454 ? Cd1 Sb3 Ba1 77.479(14) . 6_454 ? Ba3 Sb3 Ba1 143.209(13) 5_545 6_454 ? Ba3 Sb3 Ba1 79.660(14) 5_445 6_454 ? Cd1 Sb3 Ba1 77.479(14) 10_556 13_556 ? Cd1 Sb3 Ba1 135.913(9) . 13_556 ? Ba3 Sb3 Ba1 79.660(14) 5_545 13_556 ? Ba3 Sb3 Ba1 143.209(13) 5_445 13_556 ? Ba1 Sb3 Ba1 128.02(3) 6_454 13_556 ? Cd1 Sb3 Ba1 77.479(14) 10_556 13_456 ? Cd1 Sb3 Ba1 135.913(9) . 13_456 ? Ba3 Sb3 Ba1 143.209(13) 5_545 13_456 ? Ba3 Sb3 Ba1 79.660(14) 5_445 13_456 ? Ba1 Sb3 Ba1 69.511(19) 6_454 13_456 ? Ba1 Sb3 Ba1 88.048(18) 13_556 13_456 ? Cd1 Sb3 Ba1 135.913(9) 10_556 6_554 ? Cd1 Sb3 Ba1 77.479(14) . 6_554 ? Ba3 Sb3 Ba1 79.660(14) 5_545 6_554 ? Ba3 Sb3 Ba1 143.209(13) 5_445 6_554 ? Ba1 Sb3 Ba1 88.048(18) 6_454 6_554 ? Ba1 Sb3 Ba1 69.511(18) 13_556 6_554 ? Ba1 Sb3 Ba1 128.02(3) 13_456 6_554 ? F1 Ba1 Sb1 91.92(7) 9_566 6_455 ? F1 Ba1 Sb1 91.92(7) 9_566 6 ? Sb1 Ba1 Sb1 90.72(2) 6_455 6 ? F1 Ba1 Sb1 164.50(10) 9_566 10_556 ? Sb1 Ba1 Sb1 98.925(17) 6_455 10_556 ? Sb1 Ba1 Sb1 98.925(16) 6 10_556 ? F1 Ba1 Sb3 81.56(7) 9_566 13_556 ? Sb1 Ba1 Sb3 173.441(17) 6_455 13_556 ? Sb1 Ba1 Sb3 90.255(15) 6 13_556 ? Sb1 Ba1 Sb3 87.328(17) 10_556 13_556 ? F1 Ba1 Sb3 81.56(7) 9_566 13_456 ? Sb1 Ba1 Sb3 90.255(15) 6_455 13_456 ? Sb1 Ba1 Sb3 173.441(17) 6 13_456 ? Sb1 Ba1 Sb3 87.328(17) 10_556 13_456 ? Sb3 Ba1 Sb3 88.050(19) 13_556 13_456 ? F1 Ba1 Cd1 105.65(10) 9_566 10_556 ? Sb1 Ba1 Cd1 46.774(10) 6_455 10_556 ? Sb1 Ba1 Cd1 46.774(10) 6 10_556 ? Sb1 Ba1 Cd1 89.84(2) 10_556 10_556 ? Sb3 Ba1 Cd1 135.840(9) 13_556 10_556 ? Sb3 Ba1 Cd1 135.840(9) 13_456 10_556 ? F1 Ba1 Ba1 40.67(10) 9_566 10_557 ? Sb1 Ba1 Ba1 118.873(11) 6_455 10_557 ? Sb1 Ba1 Ba1 118.872(11) 6 10_557 ? Sb1 Ba1 Ba1 123.835(12) 10_556 10_557 ? Sb3 Ba1 Ba1 55.246(9) 13_556 10_557 ? Sb3 Ba1 Ba1 55.246(9) 13_456 10_557 ? Cd1 Ba1 Ba1 146.322(12) 10_556 10_557 ? F1 Ba1 Cd1 126.80(7) 9_566 6_455 ? Sb1 Ba1 Cd1 85.873(16) 6_455 6_455 ? Sb1 Ba1 Cd1 141.177(17) 6 6_455 ? Sb1 Ba1 Cd1 43.984(11) 10_556 6_455 ? Sb3 Ba1 Cd1 97.399(18) 13_556 6_455 ? Sb3 Ba1 Cd1 45.376(12) 13_456 6_455 ? Cd1 Ba1 Cd1 110.552(14) 10_556 6_455 ? Ba1 Ba1 Cd1 96.166(9) 10_557 6_455 ? F1 Ba1 Cd1 126.80(7) 9_566 6 ? Sb1 Ba1 Cd1 141.177(17) 6_455 6 ? Sb1 Ba1 Cd1 85.873(16) 6 6 ? Sb1 Ba1 Cd1 43.984(10) 10_556 6 ? Sb3 Ba1 Cd1 45.376(12) 13_556 6 ? Sb3 Ba1 Cd1 97.399(18) 13_456 6 ? Cd1 Ba1 Cd1 110.552(14) 10_556 6 ? Ba1 Ba1 Cd1 96.166(9) 10_557 6 ? Cd1 Ba1 Cd1 73.458(18) 6_455 6 ? F1 Ba1 Ba2 37.14(4) 9_566 13_556 ? Sb1 Ba1 Ba2 105.819(19) 6_455 13_556 ? Sb1 Ba1 Ba2 58.150(14) 6 13_556 ? Sb1 Ba1 Ba2 145.780(8) 10_556 13_556 ? Sb3 Ba1 Ba2 69.325(17) 13_556 13_556 ? Sb3 Ba1 Ba2 115.378(17) 13_456 13_556 ? Cd1 Ba1 Ba2 90.192(15) 10_556 13_556 ? Ba1 Ba1 Ba2 62.528(8) 10_557 13_556 ? Cd1 Ba1 Ba2 158.577(14) 6_455 13_556 ? Cd1 Ba1 Ba2 104.968(15) 6 13_556 ? F1 Ba1 Ba2 37.14(4) 9_566 13_456 ? Sb1 Ba1 Ba2 58.150(13) 6_455 13_456 ? Sb1 Ba1 Ba2 105.819(18) 6 13_456 ? Sb1 Ba1 Ba2 145.780(8) 10_556 13_456 ? Sb3 Ba1 Ba2 115.378(16) 13_556 13_456 ? Sb3 Ba1 Ba2 69.325(17) 13_456 13_456 ? Cd1 Ba1 Ba2 90.192(15) 10_556 13_456 ? Ba1 Ba1 Ba2 62.528(8) 10_557 13_456 ? Cd1 Ba1 Ba2 104.968(15) 6_455 13_456 ? Cd1 Ba1 Ba2 158.577(14) 6 13_456 ? Ba2 Ba1 Ba2 68.439(16) 13_556 13_456 ? F1 Ba2 F1 125.5(2) 5_545 5_445 ? F1 Ba2 Sb2 152.13(7) 5_545 5_445 ? F1 Ba2 Sb2 73.35(10) 5_445 5_445 ? F1 Ba2 Sb2 152.13(7) 5_545 14_446 ? F1 Ba2 Sb2 73.35(10) 5_445 14_446 ? Sb2 Ba2 Sb2 44.175(17) 5_445 14_446 ? F1 Ba2 Sb2 73.35(10) 5_545 14_546 ? F1 Ba2 Sb2 152.13(7) 5_445 14_546 ? Sb2 Ba2 Sb2 98.61(2) 5_445 14_546 ? Sb2 Ba2 Sb2 82.36(2) 14_446 14_546 ? F1 Ba2 Sb2 73.35(10) 5_545 5_545 ? F1 Ba2 Sb2 152.13(7) 5_445 5_545 ? Sb2 Ba2 Sb2 82.356(19) 5_445 5_545 ? Sb2 Ba2 Sb2 98.61(2) 14_446 5_545 ? Sb2 Ba2 Sb2 44.175(17) 14_546 5_545 ? F1 Ba2 Sb1 81.62(3) 5_545 . ? F1 Ba2 Sb1 81.62(3) 5_445 . ? Sb2 Ba2 Sb1 81.426(12) 5_445 . ? Sb2 Ba2 Sb1 124.326(10) 14_446 . ? Sb2 Ba2 Sb1 124.326(10) 14_546 . ? Sb2 Ba2 Sb1 81.426(13) 5_545 . ? F1 Ba2 Sb1 81.62(3) 5_545 10_556 ? F1 Ba2 Sb1 81.62(3) 5_445 10_556 ? Sb2 Ba2 Sb1 124.326(10) 5_445 10_556 ? Sb2 Ba2 Sb1 81.427(12) 14_446 10_556 ? Sb2 Ba2 Sb1 81.427(13) 14_546 10_556 ? Sb2 Ba2 Sb1 124.326(10) 5_545 10_556 ? Sb1 Ba2 Sb1 142.90(2) . 10_556 ? F1 Ba2 Ba1 35.48(7) 5_545 13_556 ? F1 Ba2 Ba1 100.69(10) 5_445 13_556 ? Sb2 Ba2 Ba1 172.379(8) 5_445 13_556 ? Sb2 Ba2 Ba1 130.109(13) 14_446 13_556 ? Sb2 Ba2 Ba1 84.475(15) 14_546 13_556 ? Sb2 Ba2 Ba1 104.515(14) 5_545 13_556 ? Sb1 Ba2 Ba1 102.653(16) . 13_556 ? Sb1 Ba2 Ba1 49.031(9) 10_556 13_556 ? F1 Ba2 Ba1 35.48(7) 5_545 6_554 ? F1 Ba2 Ba1 100.69(10) 5_445 6_554 ? Sb2 Ba2 Ba1 130.109(13) 5_445 6_554 ? Sb2 Ba2 Ba1 172.379(8) 14_446 6_554 ? Sb2 Ba2 Ba1 104.515(14) 14_546 6_554 ? Sb2 Ba2 Ba1 84.475(15) 5_545 6_554 ? Sb1 Ba2 Ba1 49.032(9) . 6_554 ? Sb1 Ba2 Ba1 102.652(16) 10_556 6_554 ? Ba1 Ba2 Ba1 54.943(16) 13_556 6_554 ? F1 Ba2 Ba1 100.69(10) 5_545 13_456 ? F1 Ba2 Ba1 35.48(7) 5_445 13_456 ? Sb2 Ba2 Ba1 104.515(14) 5_445 13_456 ? Sb2 Ba2 Ba1 84.475(15) 14_446 13_456 ? Sb2 Ba2 Ba1 130.109(13) 14_546 13_456 ? Sb2 Ba2 Ba1 172.379(8) 5_545 13_456 ? Sb1 Ba2 Ba1 102.653(16) . 13_456 ? Sb1 Ba2 Ba1 49.031(9) 10_556 13_456 ? Ba1 Ba2 Ba1 68.439(16) 13_556 13_456 ? Ba1 Ba2 Ba1 93.332(19) 6_554 13_456 ? F1 Ba2 Ba1 100.69(10) 5_545 6_454 ? F1 Ba2 Ba1 35.48(7) 5_445 6_454 ? Sb2 Ba2 Ba1 84.475(15) 5_445 6_454 ? Sb2 Ba2 Ba1 104.515(14) 14_446 6_454 ? Sb2 Ba2 Ba1 172.379(8) 14_546 6_454 ? Sb2 Ba2 Ba1 130.109(13) 5_545 6_454 ? Sb1 Ba2 Ba1 49.032(9) . 6_454 ? Sb1 Ba2 Ba1 102.652(16) 10_556 6_454 ? Ba1 Ba2 Ba1 93.332(19) 13_556 6_454 ? Ba1 Ba2 Ba1 68.439(16) 6_554 6_454 ? Ba1 Ba2 Ba1 54.943(16) 13_456 6_454 ? Sb3 Ba3 Sb3 89.71(3) 5_455 5 ? Sb3 Ba3 Sb2 156.100(10) 5_455 14_556 ? Sb3 Ba3 Sb2 86.014(16) 5 14_556 ? Sb3 Ba3 Sb2 156.100(10) 5_455 5 ? Sb3 Ba3 Sb2 86.014(16) 5 5 ? Sb2 Ba3 Sb2 46.944(18) 14_556 5 ? Sb3 Ba3 Sb2 86.014(16) 5_455 5_455 ? Sb3 Ba3 Sb2 156.100(10) 5 5_455 ? Sb2 Ba3 Sb2 106.86(2) 14_556 5_455 ? Sb2 Ba3 Sb2 88.44(2) 5 5_455 ? Sb3 Ba3 Sb2 86.014(16) 5_455 14_456 ? Sb3 Ba3 Sb2 156.100(10) 5 14_456 ? Sb2 Ba3 Sb2 88.44(2) 14_556 14_456 ? Sb2 Ba3 Sb2 106.86(2) 5 14_456 ? Sb2 Ba3 Sb2 46.944(18) 5_455 14_456 ? Sb3 Ba3 Cd1 50.355(11) 5_455 5_455 ? Sb3 Ba3 Cd1 109.678(18) 5 5_455 ? Sb2 Ba3 Cd1 152.093(19) 14_556 5_455 ? Sb2 Ba3 Cd1 109.472(16) 5 5_455 ? Sb2 Ba3 Cd1 50.915(15) 5_455 5_455 ? Sb2 Ba3 Cd1 85.405(15) 14_456 5_455 ? Sb3 Ba3 Cd1 109.678(18) 5_455 14_556 ? Sb3 Ba3 Cd1 50.355(11) 5 14_556 ? Sb2 Ba3 Cd1 50.915(14) 14_556 14_556 ? Sb2 Ba3 Cd1 85.405(16) 5 14_556 ? Sb2 Ba3 Cd1 152.093(19) 5_455 14_556 ? Sb2 Ba3 Cd1 109.472(16) 14_456 14_556 ? Cd1 Ba3 Cd1 155.46(3) 5_455 14_556 ? Sb3 Ba3 Cd1 50.355(11) 5_455 14_456 ? Sb3 Ba3 Cd1 109.678(18) 5 14_456 ? Sb2 Ba3 Cd1 109.472(16) 14_556 14_456 ? Sb2 Ba3 Cd1 152.093(19) 5 14_456 ? Sb2 Ba3 Cd1 85.405(15) 5_455 14_456 ? Sb2 Ba3 Cd1 50.915(14) 14_456 14_456 ? Cd1 Ba3 Cd1 87.40(2) 5_455 14_456 ? Cd1 Ba3 Cd1 87.421(19) 14_556 14_456 ? Sb3 Ba3 Cd1 109.678(18) 5_455 5 ? Sb3 Ba3 Cd1 50.355(11) 5 5 ? Sb2 Ba3 Cd1 85.405(15) 14_556 5 ? Sb2 Ba3 Cd1 50.915(15) 5 5 ? Sb2 Ba3 Cd1 109.472(16) 5_455 5 ? Sb2 Ba3 Cd1 152.093(19) 14_456 5 ? Cd1 Ba3 Cd1 87.421(19) 5_455 5 ? Cd1 Ba3 Cd1 87.40(2) 14_556 5 ? Cd1 Ba3 Cd1 155.46(3) 14_456 5 ? Sb3 Ba3 Ba4 111.639(7) 5_455 2_565 ? Sb3 Ba3 Ba4 111.639(7) 5 2_565 ? Sb2 Ba3 Ba4 49.450(9) 14_556 2_565 ? Sb2 Ba3 Ba4 91.732(16) 5 2_565 ? Sb2 Ba3 Ba4 91.732(16) 5_455 2_565 ? Sb2 Ba3 Ba4 49.451(9) 14_456 2_565 ? Cd1 Ba3 Ba4 134.476(11) 5_455 2_565 ? Cd1 Ba3 Ba4 61.346(12) 14_556 2_565 ? Cd1 Ba3 Ba4 61.346(12) 14_456 2_565 ? Cd1 Ba3 Ba4 134.476(11) 5 2_565 ? Sb3 Ba3 Ba4 111.639(8) 5_455 1_565 ? Sb3 Ba3 Ba4 111.639(7) 5 1_565 ? Sb2 Ba3 Ba4 91.732(16) 14_556 1_565 ? Sb2 Ba3 Ba4 49.451(9) 5 1_565 ? Sb2 Ba3 Ba4 49.451(10) 5_455 1_565 ? Sb2 Ba3 Ba4 91.732(16) 14_456 1_565 ? Cd1 Ba3 Ba4 61.346(13) 5_455 1_565 ? Cd1 Ba3 Ba4 134.476(11) 14_556 1_565 ? Cd1 Ba3 Ba4 134.476(11) 14_456 1_565 ? Cd1 Ba3 Ba4 61.346(13) 5 1_565 ? Ba4 Ba3 Ba4 117.309(18) 2_565 1_565 ? Sb1 Ba4 Sb1 180.0 . 9 ? Sb1 Ba4 Sb2 87.836(10) . 13_455 ? Sb1 Ba4 Sb2 92.164(9) 9 13_455 ? Sb1 Ba4 Sb2 92.164(10) . 5_545 ? Sb1 Ba4 Sb2 87.836(9) 9 5_545 ? Sb2 Ba4 Sb2 180.000(19) 13_455 5_545 ? Sb1 Ba4 Sb2 87.836(10) . 13 ? Sb1 Ba4 Sb2 92.164(10) 9 13 ? Sb2 Ba4 Sb2 90.590(19) 13_455 13 ? Sb2 Ba4 Sb2 89.410(19) 5_545 13 ? Sb1 Ba4 Sb2 92.164(10) . 5_445 ? Sb1 Ba4 Sb2 87.836(10) 9 5_445 ? Sb2 Ba4 Sb2 89.410(19) 13_455 5_445 ? Sb2 Ba4 Sb2 90.590(19) 5_545 5_445 ? Sb2 Ba4 Sb2 180.000(19) 13 5_445 ? Sb1 Ba4 Ba2 57.701(11) . . ? Sb1 Ba4 Ba2 122.299(11) 9 . ? Sb2 Ba4 Ba2 125.000(11) 13_455 . ? Sb2 Ba4 Ba2 55.000(11) 5_545 . ? Sb2 Ba4 Ba2 125.000(11) 13 . ? Sb2 Ba4 Ba2 55.000(11) 5_445 . ? Sb1 Ba4 Ba2 122.299(11) . 9 ? Sb1 Ba4 Ba2 57.701(11) 9 9 ? Sb2 Ba4 Ba2 55.000(11) 13_455 9 ? Sb2 Ba4 Ba2 125.000(11) 5_545 9 ? Sb2 Ba4 Ba2 55.000(11) 13 9 ? Sb2 Ba4 Ba2 125.000(11) 5_445 9 ? Ba2 Ba4 Ba2 180.0 . 9 ? Sb1 Ba4 Ba3 61.009(12) . 9_565 ? Sb1 Ba4 Ba3 118.991(12) 9 9_565 ? Sb2 Ba4 Ba3 50.749(10) 13_455 9_565 ? Sb2 Ba4 Ba3 129.251(10) 5_545 9_565 ? Sb2 Ba4 Ba3 50.749(10) 13 9_565 ? Sb2 Ba4 Ba3 129.251(10) 5_445 9_565 ? Ba2 Ba4 Ba3 118.710(16) . 9_565 ? Ba2 Ba4 Ba3 61.291(16) 9 9_565 ? Sb1 Ba4 Ba3 118.991(12) . 1_545 ? Sb1 Ba4 Ba3 61.009(12) 9 1_545 ? Sb2 Ba4 Ba3 129.251(10) 13_455 1_545 ? Sb2 Ba4 Ba3 50.749(10) 5_545 1_545 ? Sb2 Ba4 Ba3 129.251(10) 13 1_545 ? Sb2 Ba4 Ba3 50.749(10) 5_445 1_545 ? Ba2 Ba4 Ba3 61.290(16) . 1_545 ? Ba2 Ba4 Ba3 118.709(16) 9 1_545 ? Ba3 Ba4 Ba3 180.000(13) 9_565 1_545 ? Sb1 Cd1 Sb1 115.52(3) 13_455 13 ? Sb1 Cd1 Sb3 110.873(17) 13_455 . ? Sb1 Cd1 Sb3 110.873(17) 13 . ? Sb1 Cd1 Sb2 107.102(16) 13_455 . ? Sb1 Cd1 Sb2 107.102(16) 13 . ? Sb3 Cd1 Sb2 104.65(2) . . ? Sb1 Cd1 Ba3 165.742(17) 13_455 5_545 ? Sb1 Cd1 Ba3 78.480(16) 13 5_545 ? Sb3 Cd1 Ba3 63.575(16) . 5_545 ? Sb2 Cd1 Ba3 63.988(14) . 5_545 ? Sb1 Cd1 Ba3 78.480(16) 13_455 5_445 ? Sb1 Cd1 Ba3 165.742(17) 13 5_445 ? Sb3 Cd1 Ba3 63.575(16) . 5_445 ? Sb2 Cd1 Ba3 63.988(14) . 5_445 ? Ba3 Cd1 Ba3 87.419(18) 5_545 5_445 ? Sb1 Cd1 Ba1 60.015(14) 13_455 10_556 ? Sb1 Cd1 Ba1 60.015(14) 13 10_556 ? Sb3 Cd1 Ba1 111.42(2) . 10_556 ? Sb2 Cd1 Ba1 143.93(2) . 10_556 ? Ba3 Cd1 Ba1 133.853(12) 5_545 10_556 ? Ba3 Cd1 Ba1 133.853(12) 5_445 10_556 ? Sb1 Cd1 Ba1 56.853(14) 13_455 6_454 ? Sb1 Cd1 Ba1 117.70(2) 13 6_454 ? Sb3 Cd1 Ba1 57.146(13) . 6_454 ? Sb2 Cd1 Ba1 135.070(14) . 6_454 ? Ba3 Cd1 Ba1 120.521(18) 5_545 6_454 ? Ba3 Cd1 Ba1 71.420(15) 5_445 6_454 ? Ba1 Cd1 Ba1 69.449(14) 10_556 6_454 ? Sb1 Cd1 Ba1 117.70(2) 13_455 6_554 ? Sb1 Cd1 Ba1 56.853(14) 13 6_554 ? Sb3 Cd1 Ba1 57.146(13) . 6_554 ? Sb2 Cd1 Ba1 135.070(14) . 6_554 ? Ba3 Cd1 Ba1 71.420(14) 5_545 6_554 ? Ba3 Cd1 Ba1 120.521(18) 5_445 6_554 ? Ba1 Cd1 Ba1 69.449(14) 10_556 6_554 ? Ba1 Cd1 Ba1 73.458(19) 6_454 6_554 ? Ba1 F1 Ba1 98.66(19) 9_566 2_564 ? Ba1 F1 Ba2 107.37(3) 9_566 5_455 ? Ba1 F1 Ba2 107.37(3) 2_564 5_455 ? Ba1 F1 Ba2 107.37(3) 9_566 5 ? Ba1 F1 Ba2 107.37(3) 2_564 5 ? Ba2 F1 Ba2 125.5(2) 5_455 5 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.399 _refine_diff_density_min -1.893 _refine_diff_density_rms 0.642 # Attachment '- Ba5Cd2Sb5O0.59.cif' data_Ba5Cd2SbO0.59 #TrackingRef '- Ba5Cd2Sb5O0.59.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd2 Sb5, 0.59(O), 5(Ba)' _chemical_formula_sum 'Ba5 Cd2 O0.59 Sb5' _chemical_formula_weight 1529.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Cmcm _symmetry_space_group_name_Hall -C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.9582(5) _cell_length_b 23.346(2) _cell_length_c 15.2796(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1768.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1227 _cell_measurement_theta_min 1.74 _cell_measurement_theta_max 28.27 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 5.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2543 _exptl_absorpt_coefficient_mu 20.745 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3843 _exptl_absorpt_correction_T_max 0.4236 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10052 _diffrn_reflns_av_R_equivalents 0.0362 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 28.27 _reflns_number_total 1227 _reflns_number_gt 1122 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0238P)^2^+7.9550P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1227 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0227 _refine_ls_wR_factor_ref 0.0515 _refine_ls_wR_factor_gt 0.0497 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _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 Sb1 Sb 0.0000 0.14816(2) 0.00978(3) 0.01068(12) Uani 1 2 d S . . Sb2 Sb 0.0000 0.48768(2) 0.15799(3) 0.01299(12) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29189(3) 0.2500 0.01118(16) Uani 1 4 d S . . Ba1 Ba 0.0000 0.27406(2) 0.61785(3) 0.01898(13) Uani 1 2 d S . . Ba2 Ba 0.07801(18) 0.09547(4) 0.2500 0.0161(3) Uani 0.494(2) 2 d SP . . Ba3 Ba 0.0000 0.89822(3) 0.2500 0.01029(14) Uani 1 4 d S . . Ba4 Ba 0.0000 0.0000 0.0000 0.01057(14) Uani 1 4 d S . . Cd1 Cd 0.0000 0.36585(2) 0.08926(3) 0.01192(13) Uani 1 2 d S . . O1 O 0.0000 0.6510(5) 0.2500 0.018(4) Uani 0.59(3) 4 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 Sb1 0.0089(2) 0.0118(2) 0.0114(2) -0.00120(18) 0.000 0.000 Sb2 0.0100(2) 0.0201(3) 0.0088(2) 0.0014(2) 0.000 0.000 Sb3 0.0104(3) 0.0136(3) 0.0095(3) 0.000 0.000 0.000 Ba1 0.0104(2) 0.0261(3) 0.0205(3) 0.0125(2) 0.000 0.000 Ba2 0.0223(7) 0.0135(5) 0.0124(5) 0.000 0.000 -0.0040(3) Ba3 0.0078(3) 0.0122(3) 0.0109(3) 0.000 0.000 0.000 Ba4 0.0111(3) 0.0118(3) 0.0088(3) 0.0005(2) 0.000 0.000 Cd1 0.0091(3) 0.0173(3) 0.0094(3) -0.0010(2) 0.000 0.000 O1 0.020(8) 0.011(7) 0.022(8) 0.000 0.000 0.000 _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 Sb1 Cd1 2.9229(4) 13_455 ? Sb1 Cd1 2.9229(4) 13 ? Sb1 Ba4 3.4623(6) . ? Sb1 Ba1 3.4886(5) 6_554 ? Sb1 Ba1 3.4886(5) 6_454 ? Sb1 Ba1 3.5272(8) 10_556 ? Sb1 Ba2 3.8904(6) 3 ? Sb1 Ba2 3.8904(6) . ? Sb2 Sb2 2.8116(10) 10_556 ? Sb2 Cd1 3.0319(8) . ? Sb2 Ba4 3.4722(4) 5_455 ? Sb2 Ba4 3.4722(4) 5 ? Sb2 Ba3 3.5332(5) 5_445 ? Sb2 Ba3 3.5332(5) 5_545 ? Sb2 Ba2 3.5620(10) 7 ? Sb2 Ba2 3.5620(10) 5_455 ? Sb2 Ba2 4.0649(9) 5 ? Sb2 Ba2 4.0649(9) 7_455 ? Sb3 Cd1 3.0022(7) . ? Sb3 Cd1 3.0022(7) 10_556 ? Sb3 Ba3 3.5083(7) 5_545 ? Sb3 Ba3 3.5083(7) 5_445 ? Sb3 Ba1 3.5487(5) 6_454 ? Sb3 Ba1 3.5487(5) 13_556 ? Sb3 Ba1 3.5487(5) 13_456 ? Sb3 Ba1 3.5487(5) 6_554 ? Ba1 O1 2.672(8) 9_566 ? Ba1 Sb1 3.4885(5) 6 ? Ba1 Sb1 3.4885(5) 6_455 ? Ba1 Sb1 3.5273(8) 10_556 ? Ba1 Sb3 3.5488(5) 13_556 ? Ba1 Sb3 3.5488(5) 13_456 ? Ba1 Cd1 3.8220(7) 10_556 ? Ba1 Ba1 4.0384(11) 10_557 ? Ba1 Cd1 4.1238(7) 6_455 ? Ba1 Cd1 4.1238(7) 6 ? Ba1 Ba2 4.2110(9) 13_556 ? Ba1 Ba2 4.2110(9) 15_456 ? Ba2 Ba2 0.7736(18) 3 ? Ba2 O1 2.461(7) 5_545 ? Ba2 O1 3.145(5) 5_445 ? Ba2 Sb2 3.5619(10) 5_545 ? Ba2 Sb2 3.5619(10) 14_546 ? Ba2 Sb1 3.8904(6) 10_556 ? Ba2 Sb2 4.0648(9) 5_445 ? Ba2 Sb2 4.0648(9) 14_446 ? Ba2 Ba2 4.1846(19) 3_655 ? Ba2 Ba1 4.2111(9) 13_556 ? Ba2 Ba1 4.2110(9) 6_554 ? Ba3 Sb3 3.5083(7) 5_455 ? Ba3 Sb3 3.5083(7) 5 ? Ba3 Sb2 3.5333(5) 14_556 ? Ba3 Sb2 3.5333(5) 5 ? Ba3 Sb2 3.5333(5) 5_455 ? Ba3 Sb2 3.5333(5) 14_456 ? Ba3 Cd1 3.5705(5) 5_455 ? Ba3 Cd1 3.5705(5) 14_556 ? Ba3 Cd1 3.5705(5) 14_456 ? Ba3 Cd1 3.5705(5) 5 ? Ba3 Ba4 4.4986(4) 2_565 ? Ba3 Ba4 4.4986(4) 1_565 ? Ba4 Sb1 3.4623(6) 9 ? Ba4 Sb2 3.4723(4) 13_455 ? Ba4 Sb2 3.4723(4) 5_545 ? Ba4 Sb2 3.4723(4) 13 ? Ba4 Sb2 3.4723(4) 5_445 ? Ba4 Ba2 4.4395(5) 9 ? Ba4 Ba2 4.4395(6) 11 ? Ba4 Ba2 4.4395(6) 3 ? Ba4 Ba3 4.4986(5) 9_565 ? Ba4 Ba3 4.4986(5) 1_545 ? Cd1 Sb1 2.9229(4) 13_455 ? Cd1 Sb1 2.9229(4) 13 ? Cd1 Ba3 3.5706(5) 5_545 ? Cd1 Ba3 3.5706(5) 5_445 ? Cd1 Ba1 3.8219(8) 10_556 ? Cd1 Ba1 4.1237(7) 6_454 ? Cd1 Ba1 4.1237(7) 6_554 ? O1 Ba2 2.461(7) 5_455 ? O1 Ba2 2.461(7) 7 ? O1 Ba1 2.672(8) 9_566 ? O1 Ba1 2.672(8) 2_564 ? O1 Ba2 3.145(5) 7_455 ? O1 Ba2 3.145(5) 5 ? 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 Cd1 Sb1 Cd1 116.03(3) 13_455 13 ? Cd1 Sb1 Ba4 82.288(15) 13_455 . ? Cd1 Sb1 Ba4 82.288(15) 13 . ? Cd1 Sb1 Ba1 154.97(2) 13_455 6_554 ? Cd1 Sb1 Ba1 72.579(13) 13 6_554 ? Ba4 Sb1 Ba1 122.715(13) . 6_554 ? Cd1 Sb1 Ba1 72.579(13) 13_455 6_454 ? Cd1 Sb1 Ba1 154.97(2) 13 6_454 ? Ba4 Sb1 Ba1 122.715(12) . 6_454 ? Ba1 Sb1 Ba1 90.573(17) 6_554 6_454 ? Cd1 Sb1 Ba1 78.873(15) 13_455 10_556 ? Cd1 Sb1 Ba1 78.873(15) 13 10_556 ? Ba4 Sb1 Ba1 143.962(17) . 10_556 ? Ba1 Sb1 Ba1 80.094(15) 6_554 10_556 ? Ba1 Sb1 Ba1 80.094(15) 6_454 10_556 ? Cd1 Sb1 Ba2 111.640(19) 13_455 3 ? Cd1 Sb1 Ba2 122.508(19) 13 3 ? Ba4 Sb1 Ba2 74.028(15) . 3 ? Ba1 Sb1 Ba2 77.798(18) 6_554 3 ? Ba1 Sb1 Ba2 69.350(18) 6_454 3 ? Ba1 Sb1 Ba2 141.73(2) 10_556 3 ? Cd1 Sb1 Ba2 122.508(19) 13_455 . ? Cd1 Sb1 Ba2 111.639(19) 13 . ? Ba4 Sb1 Ba2 74.027(15) . . ? Ba1 Sb1 Ba2 69.350(17) 6_554 . ? Ba1 Sb1 Ba2 77.798(18) 6_454 . ? Ba1 Sb1 Ba2 141.73(2) 10_556 . ? Ba2 Sb1 Ba2 11.41(3) 3 . ? Sb2 Sb2 Cd1 110.267(14) 10_556 . ? Sb2 Sb2 Ba4 134.047(7) 10_556 5_455 ? Cd1 Sb2 Ba4 80.614(13) . 5_455 ? Sb2 Sb2 Ba4 134.047(7) 10_556 5 ? Cd1 Sb2 Ba4 80.614(13) . 5 ? Ba4 Sb2 Ba4 91.119(14) 5_455 5 ? Sb2 Sb2 Ba3 66.555(9) 10_556 5_445 ? Cd1 Sb2 Ba3 65.376(14) . 5_445 ? Ba4 Sb2 Ba3 79.901(8) 5_455 5_445 ? Ba4 Sb2 Ba3 145.748(18) 5 5_445 ? Sb2 Sb2 Ba3 66.555(8) 10_556 5_545 ? Cd1 Sb2 Ba3 65.376(14) . 5_545 ? Ba4 Sb2 Ba3 145.748(18) 5_455 5_545 ? Ba4 Sb2 Ba3 79.901(8) 5 5_545 ? Ba3 Sb2 Ba3 89.120(18) 5_445 5_545 ? Sb2 Sb2 Ba2 66.754(10) 10_556 7 ? Cd1 Sb2 Ba2 143.083(16) . 7 ? Ba4 Sb2 Ba2 129.438(19) 5_455 7 ? Ba4 Sb2 Ba2 78.256(12) 5 7 ? Ba3 Sb2 Ba2 132.278(17) 5_445 7 ? Ba3 Sb2 Ba2 81.282(18) 5_545 7 ? Sb2 Sb2 Ba2 66.754(10) 10_556 5_455 ? Cd1 Sb2 Ba2 143.083(16) . 5_455 ? Ba4 Sb2 Ba2 78.256(12) 5_455 5_455 ? Ba4 Sb2 Ba2 129.438(19) 5 5_455 ? Ba3 Sb2 Ba2 81.282(18) 5_445 5_455 ? Ba3 Sb2 Ba2 132.278(17) 5_545 5_455 ? Ba2 Sb2 Ba2 71.95(3) 7 5_455 ? Sb2 Sb2 Ba2 69.766(8) 10_556 5 ? Cd1 Sb2 Ba2 134.475(15) . 5 ? Ba4 Sb2 Ba2 133.830(18) 5_455 5 ? Ba4 Sb2 Ba2 71.686(10) 5 5 ? Ba3 Sb2 Ba2 136.305(16) 5_445 5 ? Ba3 Sb2 Ba2 74.553(17) 5_545 5 ? Ba2 Sb2 Ba2 8.86(2) 7 5 ? Ba2 Sb2 Ba2 80.805(19) 5_455 5 ? Sb2 Sb2 Ba2 69.766(8) 10_556 7_455 ? Cd1 Sb2 Ba2 134.475(15) . 7_455 ? Ba4 Sb2 Ba2 71.686(10) 5_455 7_455 ? Ba4 Sb2 Ba2 133.830(18) 5 7_455 ? Ba3 Sb2 Ba2 74.553(17) 5_445 7_455 ? Ba3 Sb2 Ba2 136.305(15) 5_545 7_455 ? Ba2 Sb2 Ba2 80.805(19) 7 7_455 ? Ba2 Sb2 Ba2 8.86(2) 5_455 7_455 ? Ba2 Sb2 Ba2 89.66(3) 5 7_455 ? Cd1 Sb3 Cd1 109.78(3) . 10_556 ? Cd1 Sb3 Ba3 65.988(13) . 5_545 ? Cd1 Sb3 Ba3 65.987(13) 10_556 5_545 ? Cd1 Sb3 Ba3 65.988(13) . 5_445 ? Cd1 Sb3 Ba3 65.987(13) 10_556 5_445 ? Ba3 Sb3 Ba3 89.92(2) 5_545 5_445 ? Cd1 Sb3 Ba1 77.528(12) . 6_454 ? Cd1 Sb3 Ba1 135.642(7) 10_556 6_454 ? Ba3 Sb3 Ba1 143.191(13) 5_545 6_454 ? Ba3 Sb3 Ba1 79.242(11) 5_445 6_454 ? Cd1 Sb3 Ba1 135.642(7) . 13_556 ? Cd1 Sb3 Ba1 77.530(13) 10_556 13_556 ? Ba3 Sb3 Ba1 79.242(11) 5_545 13_556 ? Ba3 Sb3 Ba1 143.191(14) 5_445 13_556 ? Ba1 Sb3 Ba1 128.57(3) 6_454 13_556 ? Cd1 Sb3 Ba1 135.642(7) . 13_456 ? Cd1 Sb3 Ba1 77.530(12) 10_556 13_456 ? Ba3 Sb3 Ba1 143.191(14) 5_545 13_456 ? Ba3 Sb3 Ba1 79.242(11) 5_445 13_456 ? Ba1 Sb3 Ba1 69.359(18) 6_454 13_456 ? Ba1 Sb3 Ba1 88.627(16) 13_556 13_456 ? Cd1 Sb3 Ba1 77.528(12) . 6_554 ? Cd1 Sb3 Ba1 135.642(7) 10_556 6_554 ? Ba3 Sb3 Ba1 79.242(11) 5_545 6_554 ? Ba3 Sb3 Ba1 143.191(13) 5_445 6_554 ? Ba1 Sb3 Ba1 88.627(16) 6_454 6_554 ? Ba1 Sb3 Ba1 69.359(18) 13_556 6_554 ? Ba1 Sb3 Ba1 128.57(3) 13_456 6_554 ? O1 Ba1 Sb1 90.97(14) 9_566 6 ? O1 Ba1 Sb1 90.97(14) 9_566 6_455 ? Sb1 Ba1 Sb1 90.575(17) 6 6_455 ? O1 Ba1 Sb1 164.5(2) 9_566 10_556 ? Sb1 Ba1 Sb1 99.906(15) 6 10_556 ? Sb1 Ba1 Sb1 99.906(15) 6_455 10_556 ? O1 Ba1 Sb3 81.61(14) 9_566 13_556 ? Sb1 Ba1 Sb3 89.927(11) 6 13_556 ? Sb1 Ba1 Sb3 172.57(2) 6_455 13_556 ? Sb1 Ba1 Sb3 87.308(16) 10_556 13_556 ? O1 Ba1 Sb3 81.61(14) 9_566 13_456 ? Sb1 Ba1 Sb3 172.57(2) 6 13_456 ? Sb1 Ba1 Sb3 89.927(11) 6_455 13_456 ? Sb1 Ba1 Sb3 87.308(16) 10_556 13_456 ? Sb3 Ba1 Sb3 88.626(16) 13_556 13_456 ? O1 Ba1 Cd1 105.0(2) 9_566 10_556 ? Sb1 Ba1 Cd1 46.860(9) 6 10_556 ? Sb1 Ba1 Cd1 46.860(9) 6_455 10_556 ? Sb1 Ba1 Cd1 90.541(18) 10_556 10_556 ? Sb3 Ba1 Cd1 135.594(8) 13_556 10_556 ? Sb3 Ba1 Cd1 135.594(8) 13_456 10_556 ? O1 Ba1 Ba1 40.9(2) 9_566 10_557 ? Sb1 Ba1 Ba1 118.252(11) 6 10_557 ? Sb1 Ba1 Ba1 118.252(11) 6_455 10_557 ? Sb1 Ba1 Ba1 123.563(12) 10_556 10_557 ? Sb3 Ba1 Ba1 55.320(9) 13_556 10_557 ? Sb3 Ba1 Ba1 55.320(9) 13_456 10_557 ? Cd1 Ba1 Ba1 145.896(12) 10_556 10_557 ? O1 Ba1 Cd1 126.78(13) 9_566 6_455 ? Sb1 Ba1 Cd1 142.126(18) 6 6_455 ? Sb1 Ba1 Cd1 86.269(12) 6_455 6_455 ? Sb1 Ba1 Cd1 44.064(10) 10_556 6_455 ? Sb3 Ba1 Cd1 97.849(17) 13_556 6_455 ? Sb3 Ba1 Cd1 45.303(12) 13_456 6_455 ? Cd1 Ba1 Cd1 110.881(14) 10_556 6_455 ? Ba1 Ba1 Cd1 96.079(10) 10_557 6_455 ? O1 Ba1 Cd1 126.78(13) 9_566 6 ? Sb1 Ba1 Cd1 86.270(12) 6 6 ? Sb1 Ba1 Cd1 142.126(18) 6_455 6 ? Sb1 Ba1 Cd1 44.064(10) 10_556 6 ? Sb3 Ba1 Cd1 45.303(12) 13_556 6 ? Sb3 Ba1 Cd1 97.849(17) 13_456 6 ? Cd1 Ba1 Cd1 110.881(14) 10_556 6 ? Ba1 Ba1 Cd1 96.079(10) 10_557 6 ? Cd1 Ba1 Cd1 73.906(15) 6_455 6 ? O1 Ba1 Ba2 33.27(9) 9_566 13_556 ? Sb1 Ba1 Ba2 59.826(13) 6 13_556 ? Sb1 Ba1 Ba2 101.746(19) 6_455 13_556 ? Sb1 Ba1 Ba2 150.207(13) 10_556 13_556 ? Sb3 Ba1 Ba2 72.175(18) 13_556 13_556 ? Sb3 Ba1 Ba2 112.836(17) 13_456 13_556 ? Cd1 Ba1 Ba2 89.511(15) 10_556 13_556 ? Ba1 Ba1 Ba2 61.348(9) 10_557 13_556 ? Cd1 Ba1 Ba2 157.281(16) 6_455 13_556 ? Cd1 Ba1 Ba2 108.966(16) 6 13_556 ? O1 Ba1 Ba2 33.27(9) 9_566 15_456 ? Sb1 Ba1 Ba2 101.746(19) 6 15_456 ? Sb1 Ba1 Ba2 59.826(13) 6_455 15_456 ? Sb1 Ba1 Ba2 150.207(13) 10_556 15_456 ? Sb3 Ba1 Ba2 112.836(17) 13_556 15_456 ? Sb3 Ba1 Ba2 72.175(18) 13_456 15_456 ? Cd1 Ba1 Ba2 89.511(15) 10_556 15_456 ? Ba1 Ba1 Ba2 61.348(9) 10_557 15_456 ? Cd1 Ba1 Ba2 108.966(16) 6_455 15_456 ? Cd1 Ba1 Ba2 157.281(16) 6 15_456 ? Ba2 Ba1 Ba2 59.59(3) 13_556 15_456 ? Ba2 Ba2 O1 148.2(2) 3 5_545 ? Ba2 Ba2 O1 24.3(2) 3 5_445 ? O1 Ba2 O1 123.9(5) 5_545 5_445 ? Ba2 Ba2 Sb2 125.976(15) 3 5_545 ? O1 Ba2 Sb2 82.7(2) 5_545 5_545 ? O1 Ba2 Sb2 145.73(15) 5_445 5_545 ? Ba2 Ba2 Sb2 125.976(15) 3 14_546 ? O1 Ba2 Sb2 82.7(2) 5_545 14_546 ? O1 Ba2 Sb2 145.73(15) 5_445 14_546 ? Sb2 Ba2 Sb2 46.49(2) 5_545 14_546 ? Ba2 Ba2 Sb1 84.293(13) 3 10_556 ? O1 Ba2 Sb1 85.30(8) 5_545 10_556 ? O1 Ba2 Sb1 77.24(5) 5_445 10_556 ? Sb2 Ba2 Sb1 130.86(2) 5_545 10_556 ? Sb2 Ba2 Sb1 84.805(13) 14_546 10_556 ? Ba2 Ba2 Sb1 84.293(13) 3 . ? O1 Ba2 Sb1 85.30(8) 5_545 . ? O1 Ba2 Sb1 77.24(5) 5_445 . ? Sb2 Ba2 Sb1 84.804(13) 5_545 . ? Sb2 Ba2 Sb1 130.86(2) 14_546 . ? Sb1 Ba2 Sb1 141.29(3) 10_556 . ? Ba2 Ba2 Sb2 45.169(14) 3 5_445 ? O1 Ba2 Sb2 157.73(10) 5_545 5_445 ? O1 Ba2 Sb2 67.22(19) 5_445 5_445 ? Sb2 Ba2 Sb2 80.807(19) 5_545 5_445 ? Sb2 Ba2 Sb2 96.50(2) 14_546 5_445 ? Sb1 Ba2 Sb2 116.87(2) 10_556 5_445 ? Sb1 Ba2 Sb2 78.426(13) . 5_445 ? Ba2 Ba2 Sb2 45.169(14) 3 14_446 ? O1 Ba2 Sb2 157.73(10) 5_545 14_446 ? O1 Ba2 Sb2 67.22(19) 5_445 14_446 ? Sb2 Ba2 Sb2 96.50(2) 5_545 14_446 ? Sb2 Ba2 Sb2 80.807(19) 14_546 14_446 ? Sb1 Ba2 Sb2 78.427(13) 10_556 14_446 ? Sb1 Ba2 Sb2 116.87(2) . 14_446 ? Sb2 Ba2 Sb2 40.466(17) 5_445 14_446 ? Ba2 Ba2 Ba2 180.0 3 3_655 ? O1 Ba2 Ba2 31.8(2) 5_545 3_655 ? O1 Ba2 Ba2 155.7(2) 5_445 3_655 ? Sb2 Ba2 Ba2 54.027(15) 5_545 3_655 ? Sb2 Ba2 Ba2 54.027(15) 14_546 3_655 ? Sb1 Ba2 Ba2 95.706(13) 10_556 3_655 ? Sb1 Ba2 Ba2 95.706(13) . 3_655 ? Sb2 Ba2 Ba2 134.834(14) 5_445 3_655 ? Sb2 Ba2 Ba2 134.834(14) 14_446 3_655 ? Ba2 Ba2 Ba1 119.791(13) 3 13_556 ? O1 Ba2 Ba1 36.55(15) 5_545 13_556 ? O1 Ba2 Ba1 98.90(18) 5_445 13_556 ? Sb2 Ba2 Ba1 114.11(2) 5_545 13_556 ? Sb2 Ba2 Ba1 91.717(19) 14_546 13_556 ? Sb1 Ba2 Ba1 50.824(11) 10_556 13_556 ? Sb1 Ba2 Ba1 105.85(2) . 13_556 ? Sb2 Ba2 Ba1 164.57(2) 5_445 13_556 ? Sb2 Ba2 Ba1 129.221(12) 14_446 13_556 ? Ba2 Ba2 Ba1 60.207(13) 3_655 13_556 ? Ba2 Ba2 Ba1 119.791(13) 3 6_554 ? O1 Ba2 Ba1 36.55(15) 5_545 6_554 ? O1 Ba2 Ba1 98.90(18) 5_445 6_554 ? Sb2 Ba2 Ba1 91.717(19) 5_545 6_554 ? Sb2 Ba2 Ba1 114.11(2) 14_546 6_554 ? Sb1 Ba2 Ba1 105.85(2) 10_556 6_554 ? Sb1 Ba2 Ba1 50.824(10) . 6_554 ? Sb2 Ba2 Ba1 129.221(12) 5_445 6_554 ? Sb2 Ba2 Ba1 164.57(2) 14_446 6_554 ? Ba2 Ba2 Ba1 60.207(13) 3_655 6_554 ? Ba1 Ba2 Ba1 57.305(17) 13_556 6_554 ? Sb3 Ba3 Sb3 89.92(2) 5_455 5 ? Sb3 Ba3 Sb2 156.072(10) 5_455 14_556 ? Sb3 Ba3 Sb2 85.551(12) 5 14_556 ? Sb3 Ba3 Sb2 156.072(10) 5_455 5 ? Sb3 Ba3 Sb2 85.551(12) 5 5 ? Sb2 Ba3 Sb2 46.890(17) 14_556 5 ? Sb3 Ba3 Sb2 85.551(12) 5_455 5_455 ? Sb3 Ba3 Sb2 156.072(10) 5 5_455 ? Sb2 Ba3 Sb2 107.53(2) 14_556 5_455 ? Sb2 Ba3 Sb2 89.118(17) 5 5_455 ? Sb3 Ba3 Sb2 85.551(12) 5_455 14_456 ? Sb3 Ba3 Sb2 156.072(10) 5 14_456 ? Sb2 Ba3 Sb2 89.118(18) 14_556 14_456 ? Sb2 Ba3 Sb2 107.53(2) 5 14_456 ? Sb2 Ba3 Sb2 46.890(17) 5_455 14_456 ? Sb3 Ba3 Cd1 50.179(10) 5_455 5_455 ? Sb3 Ba3 Cd1 109.931(17) 5 5_455 ? Sb2 Ba3 Cd1 152.367(19) 14_556 5_455 ? Sb2 Ba3 Cd1 109.791(13) 5 5_455 ? Sb2 Ba3 Cd1 50.526(12) 5_455 5_455 ? Sb2 Ba3 Cd1 84.929(12) 14_456 5_455 ? Sb3 Ba3 Cd1 109.931(17) 5_455 14_556 ? Sb3 Ba3 Cd1 50.179(10) 5 14_556 ? Sb2 Ba3 Cd1 50.525(12) 14_556 14_556 ? Sb2 Ba3 Cd1 84.929(11) 5 14_556 ? Sb2 Ba3 Cd1 152.367(19) 5_455 14_556 ? Sb2 Ba3 Cd1 109.791(13) 14_456 14_556 ? Cd1 Ba3 Cd1 155.56(3) 5_455 14_556 ? Sb3 Ba3 Cd1 50.179(10) 5_455 14_456 ? Sb3 Ba3 Cd1 109.931(17) 5 14_456 ? Sb2 Ba3 Cd1 109.791(13) 14_556 14_456 ? Sb2 Ba3 Cd1 152.367(19) 5 14_456 ? Sb2 Ba3 Cd1 84.929(12) 5_455 14_456 ? Sb2 Ba3 Cd1 50.526(12) 14_456 14_456 ? Cd1 Ba3 Cd1 86.919(15) 5_455 14_456 ? Cd1 Ba3 Cd1 87.946(15) 14_556 14_456 ? Sb3 Ba3 Cd1 109.931(17) 5_455 5 ? Sb3 Ba3 Cd1 50.179(10) 5 5 ? Sb2 Ba3 Cd1 84.929(12) 14_556 5 ? Sb2 Ba3 Cd1 50.526(12) 5 5 ? Sb2 Ba3 Cd1 109.791(13) 5_455 5 ? Sb2 Ba3 Cd1 152.367(19) 14_456 5 ? Cd1 Ba3 Cd1 87.946(14) 5_455 5 ? Cd1 Ba3 Cd1 86.919(15) 14_556 5 ? Cd1 Ba3 Cd1 155.56(3) 14_456 5 ? Sb3 Ba3 Ba4 111.946(5) 5_455 2_565 ? Sb3 Ba3 Ba4 111.946(5) 5 2_565 ? Sb2 Ba3 Ba4 49.454(8) 14_556 2_565 ? Sb2 Ba3 Ba4 91.468(14) 5 2_565 ? Sb2 Ba3 Ba4 91.468(13) 5_455 2_565 ? Sb2 Ba3 Ba4 49.454(8) 14_456 2_565 ? Cd1 Ba3 Ba4 134.095(10) 5_455 2_565 ? Cd1 Ba3 Ba4 61.818(10) 14_556 2_565 ? Cd1 Ba3 Ba4 61.818(10) 14_456 2_565 ? Cd1 Ba3 Ba4 134.095(10) 5 2_565 ? Sb3 Ba3 Ba4 111.946(5) 5_455 1_565 ? Sb3 Ba3 Ba4 111.946(5) 5 1_565 ? Sb2 Ba3 Ba4 91.468(14) 14_556 1_565 ? Sb2 Ba3 Ba4 49.454(8) 5 1_565 ? Sb2 Ba3 Ba4 49.454(8) 5_455 1_565 ? Sb2 Ba3 Ba4 91.468(14) 14_456 1_565 ? Cd1 Ba3 Ba4 61.818(10) 5_455 1_565 ? Cd1 Ba3 Ba4 134.095(10) 14_556 1_565 ? Cd1 Ba3 Ba4 134.095(10) 14_456 1_565 ? Cd1 Ba3 Ba4 61.818(10) 5 1_565 ? Ba4 Ba3 Ba4 116.233(15) 2_565 1_565 ? Sb1 Ba4 Sb1 180.0 . 9 ? Sb1 Ba4 Sb2 86.975(10) . 13_455 ? Sb1 Ba4 Sb2 93.024(10) 9 13_455 ? Sb1 Ba4 Sb2 93.025(10) . 5_545 ? Sb1 Ba4 Sb2 86.976(10) 9 5_545 ? Sb2 Ba4 Sb2 180.00(2) 13_455 5_545 ? Sb1 Ba4 Sb2 86.975(10) . 13 ? Sb1 Ba4 Sb2 93.024(10) 9 13 ? Sb2 Ba4 Sb2 91.118(14) 13_455 13 ? Sb2 Ba4 Sb2 88.882(14) 5_545 13 ? Sb1 Ba4 Sb2 93.025(10) . 5_445 ? Sb1 Ba4 Sb2 86.976(10) 9 5_445 ? Sb2 Ba4 Sb2 88.882(14) 13_455 5_445 ? Sb2 Ba4 Sb2 91.118(14) 5_545 5_445 ? Sb2 Ba4 Sb2 180.00(2) 13 5_445 ? Sb1 Ba4 Ba2 57.403(13) . . ? Sb1 Ba4 Ba2 122.598(13) 9 . ? Sb2 Ba4 Ba2 128.231(14) 13_455 . ? Sb2 Ba4 Ba2 51.769(14) 5_545 . ? Sb2 Ba4 Ba2 119.632(14) 13 . ? Sb2 Ba4 Ba2 60.368(14) 5_445 . ? Sb1 Ba4 Ba2 122.598(13) . 9 ? Sb1 Ba4 Ba2 57.402(13) 9 9 ? Sb2 Ba4 Ba2 51.769(14) 13_455 9 ? Sb2 Ba4 Ba2 128.231(14) 5_545 9 ? Sb2 Ba4 Ba2 60.368(14) 13 9 ? Sb2 Ba4 Ba2 119.632(14) 5_445 9 ? Ba2 Ba4 Ba2 180.0 . 9 ? Sb1 Ba4 Ba2 122.598(13) . 11 ? Sb1 Ba4 Ba2 57.402(13) 9 11 ? Sb2 Ba4 Ba2 60.368(14) 13_455 11 ? Sb2 Ba4 Ba2 119.632(14) 5_545 11 ? Sb2 Ba4 Ba2 51.769(14) 13 11 ? Sb2 Ba4 Ba2 128.231(14) 5_445 11 ? Ba2 Ba4 Ba2 170.00(2) . 11 ? Ba2 Ba4 Ba2 10.00(2) 9 11 ? Sb1 Ba4 Ba2 57.402(13) . 3 ? Sb1 Ba4 Ba2 122.598(13) 9 3 ? Sb2 Ba4 Ba2 119.632(14) 13_455 3 ? Sb2 Ba4 Ba2 60.368(14) 5_545 3 ? Sb2 Ba4 Ba2 128.231(14) 13 3 ? Sb2 Ba4 Ba2 51.769(14) 5_445 3 ? Ba2 Ba4 Ba2 10.00(2) . 3 ? Ba2 Ba4 Ba2 170.00(2) 9 3 ? Ba2 Ba4 Ba2 180.00(3) 11 3 ? Sb1 Ba4 Ba3 60.591(11) . 9_565 ? Sb1 Ba4 Ba3 119.409(11) 9 9_565 ? Sb2 Ba4 Ba3 50.645(8) 13_455 9_565 ? Sb2 Ba4 Ba3 129.355(8) 5_545 9_565 ? Sb2 Ba4 Ba3 50.645(8) 13 9_565 ? Sb2 Ba4 Ba3 129.355(8) 5_445 9_565 ? Ba2 Ba4 Ba3 117.738(14) . 9_565 ? Ba2 Ba4 Ba3 62.262(14) 9 9_565 ? Ba2 Ba4 Ba3 62.262(14) 11 9_565 ? Ba2 Ba4 Ba3 117.738(14) 3 9_565 ? Sb1 Ba4 Ba3 119.409(11) . 1_545 ? Sb1 Ba4 Ba3 60.591(11) 9 1_545 ? Sb2 Ba4 Ba3 129.355(8) 13_455 1_545 ? Sb2 Ba4 Ba3 50.645(8) 5_545 1_545 ? Sb2 Ba4 Ba3 129.355(8) 13 1_545 ? Sb2 Ba4 Ba3 50.645(8) 5_445 1_545 ? Ba2 Ba4 Ba3 62.262(14) . 1_545 ? Ba2 Ba4 Ba3 117.738(14) 9 1_545 ? Ba2 Ba4 Ba3 117.738(14) 11 1_545 ? Ba2 Ba4 Ba3 62.262(14) 3 1_545 ? Ba3 Ba4 Ba3 180.000(13) 9_565 1_545 ? Sb1 Cd1 Sb1 116.03(3) 13_455 13 ? Sb1 Cd1 Sb3 111.051(16) 13_455 . ? Sb1 Cd1 Sb3 111.051(16) 13 . ? Sb1 Cd1 Sb2 106.519(16) 13_455 . ? Sb1 Cd1 Sb2 106.519(16) 13 . ? Sb3 Cd1 Sb2 104.84(2) . . ? Sb1 Cd1 Ba3 165.632(18) 13_455 5_545 ? Sb1 Cd1 Ba3 77.932(11) 13 5_545 ? Sb3 Cd1 Ba3 63.834(14) . 5_545 ? Sb2 Cd1 Ba3 64.098(14) . 5_545 ? Sb1 Cd1 Ba3 77.932(11) 13_455 5_445 ? Sb1 Cd1 Ba3 165.632(18) 13 5_445 ? Sb3 Cd1 Ba3 63.834(14) . 5_445 ? Sb2 Cd1 Ba3 64.098(14) . 5_445 ? Ba3 Cd1 Ba3 87.944(15) 5_545 5_445 ? Sb1 Cd1 Ba1 60.563(13) 13_455 10_556 ? Sb1 Cd1 Ba1 60.563(13) 13 10_556 ? Sb3 Cd1 Ba1 110.79(2) . 10_556 ? Sb2 Cd1 Ba1 144.37(2) . 10_556 ? Ba3 Cd1 Ba1 133.490(10) 5_545 10_556 ? Ba3 Cd1 Ba1 133.490(10) 5_445 10_556 ? Sb1 Cd1 Ba1 57.064(13) 13_455 6_454 ? Sb1 Cd1 Ba1 118.431(19) 13 6_454 ? Sb3 Cd1 Ba1 57.168(13) . 6_454 ? Sb2 Cd1 Ba1 134.937(12) . 6_454 ? Ba3 Cd1 Ba1 120.810(17) 5_545 6_454 ? Ba3 Cd1 Ba1 71.179(13) 5_445 6_454 ? Ba1 Cd1 Ba1 69.121(14) 10_556 6_454 ? Sb1 Cd1 Ba1 118.431(19) 13_455 6_554 ? Sb1 Cd1 Ba1 57.064(13) 13 6_554 ? Sb3 Cd1 Ba1 57.168(13) . 6_554 ? Sb2 Cd1 Ba1 134.937(12) . 6_554 ? Ba3 Cd1 Ba1 71.179(13) 5_545 6_554 ? Ba3 Cd1 Ba1 120.810(18) 5_445 6_554 ? Ba1 Cd1 Ba1 69.121(14) 10_556 6_554 ? Ba1 Cd1 Ba1 73.909(15) 6_454 6_554 ? Ba2 O1 Ba2 116.4(5) 5_455 7 ? Ba2 O1 Ba1 110.18(6) 5_455 9_566 ? Ba2 O1 Ba1 110.18(6) 7 9_566 ? Ba2 O1 Ba1 110.18(6) 5_455 2_564 ? Ba2 O1 Ba1 110.18(6) 7 2_564 ? Ba1 O1 Ba1 98.2(4) 9_566 2_564 ? Ba2 O1 Ba2 7.44(4) 5_455 7_455 ? Ba2 O1 Ba2 123.9(5) 7 7_455 ? Ba1 O1 Ba2 105.66(6) 9_566 7_455 ? Ba1 O1 Ba2 105.66(6) 2_564 7_455 ? Ba2 O1 Ba2 123.9(5) 5_455 5 ? Ba2 O1 Ba2 7.44(4) 7 5 ? Ba1 O1 Ba2 105.66(6) 9_566 5 ? Ba1 O1 Ba2 105.66(6) 2_564 5 ? Ba2 O1 Ba2 131.3(4) 7_455 5 ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 1.799 _refine_diff_density_min -2.000 _refine_diff_density_rms 0.540 # Attachment '- Ba5Cd2Sb5O0.62.cif' data_Ba5Cd2Sb5O0.62 #TrackingRef '- Ba5Cd2Sb5O0.62.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ba5 Cd2 O0.62 Sb5' _chemical_formula_sum 'Ba5 Cd2 O0.62 Sb5' _chemical_formula_weight 1530.13 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Cmcm _symmetry_space_group_name_Hall -C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.9546(7) _cell_length_b 23.281(3) _cell_length_c 15.279(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1762.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1052 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 26.37 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 5.767 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544 _exptl_absorpt_coefficient_mu 20.819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5294 _exptl_absorpt_correction_T_max 0.6033 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10510 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 26.37 _reflns_number_total 1052 _reflns_number_gt 960 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0231P)^2^+2.3249P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1052 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0217 _refine_ls_wR_factor_ref 0.0497 _refine_ls_wR_factor_gt 0.0484 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 Sb1 Sb 0.0000 0.14826(2) 0.00959(3) 0.00997(14) Uani 1 2 d S . . Sb2 Sb 0.0000 0.48810(2) 0.15801(4) 0.01192(14) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29175(3) 0.2500 0.01018(18) Uani 1 4 d S . . Ba1 Ba 0.0000 0.27430(2) 0.61802(4) 0.01834(15) Uani 1 2 d S . . Ba2 Ba 0.07261(19) 0.09593(4) 0.2500 0.0154(4) Uani 0.501(2) 2 d SP . . Ba3 Ba 0.0000 0.89814(3) 0.2500 0.00962(16) Uani 1 4 d S . . Ba4 Ba 0.0000 0.0000 0.0000 0.01046(16) Uani 1 4 d S . . Cd1 Cd 0.0000 0.36583(3) 0.08939(4) 0.01193(15) Uani 1 2 d S . . O1 O 0.0000 0.6496(5) 0.2500 0.016(4) Uani 0.62(3) 4 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 Sb1 0.0079(3) 0.0112(3) 0.0108(3) -0.0009(2) 0.000 0.000 Sb2 0.0091(3) 0.0183(3) 0.0083(3) 0.0013(2) 0.000 0.000 Sb3 0.0090(4) 0.0120(4) 0.0095(4) 0.000 0.000 0.000 Ba1 0.0099(3) 0.0246(3) 0.0205(3) 0.0116(2) 0.000 0.000 Ba2 0.0198(8) 0.0134(5) 0.0131(5) 0.000 0.000 -0.0039(3) Ba3 0.0072(3) 0.0111(4) 0.0106(4) 0.000 0.000 0.000 Ba4 0.0103(4) 0.0119(4) 0.0092(3) 0.0012(3) 0.000 0.000 Cd1 0.0086(3) 0.0164(3) 0.0108(3) -0.0013(2) 0.000 0.000 O1 0.008(7) 0.010(8) 0.031(9) 0.000 0.000 0.000 _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 Sb1 Cd1 2.9209(5) 13_455 ? Sb1 Cd1 2.9209(5) 13 ? Sb1 Ba4 3.4547(7) . ? Sb1 Ba1 3.4831(6) 6_554 ? Sb1 Ba1 3.4831(6) 6_454 ? Sb1 Ba1 3.5233(9) 10_556 ? Sb1 Ba2 3.8868(8) 3 ? Sb1 Ba2 3.8868(8) . ? Sb2 Sb2 2.8112(12) 10_556 ? Sb2 Cd1 3.0334(9) . ? Sb2 Ba4 3.4702(5) 5_455 ? Sb2 Ba4 3.4702(5) 5 ? Sb2 Ba3 3.5354(6) 5_445 ? Sb2 Ba3 3.5354(6) 5_545 ? Sb2 Ba2 3.5725(11) 7 ? Sb2 Ba2 3.5725(11) 5_455 ? Sb2 Ba2 4.0407(10) 5 ? Sb2 Ba2 4.0407(10) 7_455 ? Sb3 Cd1 2.9993(8) 10_556 ? Sb3 Cd1 2.9994(8) . ? Sb3 Ba3 3.5031(8) 5_545 ? Sb3 Ba3 3.5031(8) 5_445 ? Sb3 Ba1 3.5453(6) 6_454 ? Sb3 Ba1 3.5453(6) 13_556 ? Sb3 Ba1 3.5453(6) 13_456 ? Sb3 Ba1 3.5453(6) 6_554 ? Ba1 O1 2.684(8) 9_566 ? Ba1 Sb1 3.4832(6) 6_455 ? Ba1 Sb1 3.4832(6) 6 ? Ba1 Sb1 3.5232(9) 10_556 ? Ba1 Sb3 3.5453(6) 13_556 ? Ba1 Sb3 3.5453(6) 13_456 ? Ba1 Cd1 3.8189(9) 10_556 ? Ba1 Ba1 4.0332(12) 10_557 ? Ba1 Cd1 4.1197(8) 6_455 ? Ba1 Cd1 4.1197(8) 6 ? Ba1 Ba2 4.2044(10) 13_556 ? Ba1 Ba2 4.2044(10) 15_456 ? Ba2 Ba2 0.7195(19) 3 ? Ba2 O1 2.459(7) 5_545 ? Ba2 O1 3.100(5) 5_445 ? Ba2 Sb2 3.5724(11) 5_545 ? Ba2 Sb2 3.5724(11) 14_546 ? Ba2 Sb1 3.8868(8) 10_556 ? Ba2 Sb2 4.0407(10) 5_445 ? Ba2 Sb2 4.0407(10) 14_446 ? Ba2 Ba1 4.2044(10) 13_556 ? Ba2 Ba1 4.2044(10) 6_554 ? Ba2 Ba2 4.235(2) 3_655 ? Ba3 Sb3 3.5031(8) 5_455 ? Ba3 Sb3 3.5031(8) 5 ? Ba3 Sb2 3.5354(6) 14_556 ? Ba3 Sb2 3.5354(6) 5 ? Ba3 Sb2 3.5354(6) 5_455 ? Ba3 Sb2 3.5354(6) 14_456 ? Ba3 Cd1 3.5672(6) 5_455 ? Ba3 Cd1 3.5672(6) 14_556 ? Ba3 Cd1 3.5672(6) 14_456 ? Ba3 Cd1 3.5672(6) 5 ? Ba3 Ba1 4.4929(10) 2_564 ? Ba3 Ba1 4.4929(10) 9_566 ? Ba4 Sb1 3.4547(7) 9 ? Ba4 Sb2 3.4702(5) 13_455 ? Ba4 Sb2 3.4702(5) 5_545 ? Ba4 Sb2 3.4702(5) 13 ? Ba4 Sb2 3.4702(5) 5_445 ? Ba4 Ba2 4.4395(7) 9 ? Ba4 Ba2 4.4395(7) 11 ? Ba4 Ba2 4.4395(7) 3 ? Ba4 Ba3 4.4961(6) 9_565 ? Ba4 Ba3 4.4961(6) 1_545 ? Cd1 Sb1 2.9209(5) 13_455 ? Cd1 Sb1 2.9209(5) 13 ? Cd1 Ba3 3.5672(6) 5_545 ? Cd1 Ba3 3.5672(6) 5_445 ? Cd1 Ba1 3.8189(9) 10_556 ? Cd1 Ba1 4.1198(8) 6_454 ? Cd1 Ba1 4.1198(8) 6_554 ? O1 Ba2 2.459(7) 5_455 ? O1 Ba2 2.459(7) 7 ? O1 Ba1 2.684(8) 9_566 ? O1 Ba1 2.684(8) 2_564 ? O1 Ba2 3.100(5) 7_455 ? O1 Ba2 3.100(5) 5 ? 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 Cd1 Sb1 Cd1 116.02(3) 13_455 13 ? Cd1 Sb1 Ba4 82.292(16) 13_455 . ? Cd1 Sb1 Ba4 82.292(16) 13 . ? Cd1 Sb1 Ba1 155.18(2) 13_455 6_554 ? Cd1 Sb1 Ba1 72.613(16) 13 6_554 ? Ba4 Sb1 Ba1 122.499(14) . 6_554 ? Cd1 Sb1 Ba1 72.613(16) 13_455 6_454 ? Cd1 Sb1 Ba1 155.18(2) 13 6_454 ? Ba4 Sb1 Ba1 122.499(14) . 6_454 ? Ba1 Sb1 Ba1 90.67(2) 6_554 6_454 ? Cd1 Sb1 Ba1 78.871(17) 13_455 10_556 ? Cd1 Sb1 Ba1 78.871(17) 13 10_556 ? Ba4 Sb1 Ba1 143.97(2) . 10_556 ? Ba1 Sb1 Ba1 80.335(18) 6_554 10_556 ? Ba1 Sb1 Ba1 80.335(18) 6_454 10_556 ? Cd1 Sb1 Ba2 112.06(2) 13_455 3 ? Cd1 Sb1 Ba2 122.18(2) 13 3 ? Ba4 Sb1 Ba2 74.153(17) . 3 ? Ba1 Sb1 Ba2 77.20(2) 6_554 3 ? Ba1 Sb1 Ba2 69.320(19) 6_454 3 ? Ba1 Sb1 Ba2 141.63(2) 10_556 3 ? Cd1 Sb1 Ba2 122.18(2) 13_455 . ? Cd1 Sb1 Ba2 112.06(2) 13 . ? Ba4 Sb1 Ba2 74.153(17) . . ? Ba1 Sb1 Ba2 69.32(2) 6_554 . ? Ba1 Sb1 Ba2 77.20(2) 6_454 . ? Ba1 Sb1 Ba2 141.63(2) 10_556 . ? Ba2 Sb1 Ba2 10.62(3) 3 . ? Sb2 Sb2 Cd1 110.220(16) 10_556 . ? Sb2 Sb2 Ba4 134.083(9) 10_556 5_455 ? Cd1 Sb2 Ba4 80.474(14) . 5_455 ? Sb2 Sb2 Ba4 134.083(9) 10_556 5 ? Cd1 Sb2 Ba4 80.474(14) . 5 ? Ba4 Sb2 Ba4 91.102(17) 5_455 5 ? Sb2 Sb2 Ba3 66.573(10) 10_556 5_445 ? Cd1 Sb2 Ba3 65.262(16) . 5_445 ? Ba4 Sb2 Ba3 79.845(10) 5_455 5_445 ? Ba4 Sb2 Ba3 145.50(2) 5 5_445 ? Sb2 Sb2 Ba3 66.573(10) 10_556 5_545 ? Cd1 Sb2 Ba3 65.262(16) . 5_545 ? Ba4 Sb2 Ba3 145.50(2) 5_455 5_545 ? Ba4 Sb2 Ba3 79.845(10) 5 5_545 ? Ba3 Sb2 Ba3 88.97(2) 5_445 5_545 ? Sb2 Sb2 Ba2 66.830(11) 10_556 7 ? Cd1 Sb2 Ba2 142.695(17) . 7 ? Ba4 Sb2 Ba2 129.85(2) 5_455 7 ? Ba4 Sb2 Ba2 78.139(13) 5 7 ? Ba3 Sb2 Ba2 132.470(19) 5_445 7 ? Ba3 Sb2 Ba2 81.06(2) 5_545 7 ? Sb2 Sb2 Ba2 66.830(11) 10_556 5_455 ? Cd1 Sb2 Ba2 142.695(18) . 5_455 ? Ba4 Sb2 Ba2 78.139(13) 5_455 5_455 ? Ba4 Sb2 Ba2 129.85(2) 5 5_455 ? Ba3 Sb2 Ba2 81.06(2) 5_445 5_455 ? Ba3 Sb2 Ba2 132.470(19) 5_545 5_455 ? Ba2 Sb2 Ba2 72.70(3) 7 5_455 ? Sb2 Sb2 Ba2 69.643(9) 10_556 5 ? Cd1 Sb2 Ba2 134.689(16) . 5 ? Ba4 Sb2 Ba2 133.92(2) 5_455 5 ? Ba4 Sb2 Ba2 72.011(12) 5 5 ? Ba3 Sb2 Ba2 136.198(18) 5_445 5 ? Ba3 Sb2 Ba2 74.797(19) 5_545 5 ? Ba2 Sb2 Ba2 8.25(2) 7 5 ? Ba2 Sb2 Ba2 80.95(2) 5_455 5 ? Sb2 Sb2 Ba2 69.643(9) 10_556 7_455 ? Cd1 Sb2 Ba2 134.689(16) . 7_455 ? Ba4 Sb2 Ba2 72.011(12) 5_455 7_455 ? Ba4 Sb2 Ba2 133.92(2) 5 7_455 ? Ba3 Sb2 Ba2 74.797(19) 5_445 7_455 ? Ba3 Sb2 Ba2 136.198(18) 5_545 7_455 ? Ba2 Sb2 Ba2 80.95(2) 7 7_455 ? Ba2 Sb2 Ba2 8.25(2) 5_455 7_455 ? Ba2 Sb2 Ba2 89.19(3) 5 7_455 ? Cd1 Sb3 Cd1 109.80(3) 10_556 . ? Cd1 Sb3 Ba3 66.013(15) 10_556 5_545 ? Cd1 Sb3 Ba3 66.012(15) . 5_545 ? Cd1 Sb3 Ba3 66.013(15) 10_556 5_445 ? Cd1 Sb3 Ba3 66.012(15) . 5_445 ? Ba3 Sb3 Ba3 90.01(3) 5_545 5_445 ? Cd1 Sb3 Ba1 135.628(9) 10_556 6_454 ? Cd1 Sb3 Ba1 77.530(15) . 6_454 ? Ba3 Sb3 Ba1 143.213(15) 5_545 6_454 ? Ba3 Sb3 Ba1 79.198(13) 5_445 6_454 ? Cd1 Sb3 Ba1 77.529(15) 10_556 13_556 ? Cd1 Sb3 Ba1 135.628(9) . 13_556 ? Ba3 Sb3 Ba1 79.198(13) 5_545 13_556 ? Ba3 Sb3 Ba1 143.213(15) 5_445 13_556 ? Ba1 Sb3 Ba1 128.58(3) 6_454 13_556 ? Cd1 Sb3 Ba1 77.529(15) 10_556 13_456 ? Cd1 Sb3 Ba1 135.628(9) . 13_456 ? Ba3 Sb3 Ba1 143.213(15) 5_545 13_456 ? Ba3 Sb3 Ba1 79.198(13) 5_445 13_456 ? Ba1 Sb3 Ba1 69.33(2) 6_454 13_456 ? Ba1 Sb3 Ba1 88.655(18) 13_556 13_456 ? Cd1 Sb3 Ba1 135.628(9) 10_556 6_554 ? Cd1 Sb3 Ba1 77.530(15) . 6_554 ? Ba3 Sb3 Ba1 79.198(13) 5_545 6_554 ? Ba3 Sb3 Ba1 143.213(15) 5_445 6_554 ? Ba1 Sb3 Ba1 88.655(18) 6_454 6_554 ? Ba1 Sb3 Ba1 69.33(2) 13_556 6_554 ? Ba1 Sb3 Ba1 128.58(3) 13_456 6_554 ? O1 Ba1 Sb1 90.91(14) 9_566 6_455 ? O1 Ba1 Sb1 90.91(14) 9_566 6 ? Sb1 Ba1 Sb1 90.67(2) 6_455 6 ? O1 Ba1 Sb1 164.9(2) 9_566 10_556 ? Sb1 Ba1 Sb1 99.666(18) 6_455 10_556 ? Sb1 Ba1 Sb1 99.666(18) 6 10_556 ? O1 Ba1 Sb3 81.89(15) 9_566 13_556 ? Sb1 Ba1 Sb3 172.78(2) 6_455 13_556 ? Sb1 Ba1 Sb3 89.893(14) 6 13_556 ? Sb1 Ba1 Sb3 87.331(18) 10_556 13_556 ? O1 Ba1 Sb3 81.89(15) 9_566 13_456 ? Sb1 Ba1 Sb3 89.893(14) 6_455 13_456 ? Sb1 Ba1 Sb3 172.78(2) 6 13_456 ? Sb1 Ba1 Sb3 87.331(18) 10_556 13_456 ? Sb3 Ba1 Sb3 88.655(19) 13_556 13_456 ? O1 Ba1 Cd1 104.8(2) 9_566 10_556 ? Sb1 Ba1 Cd1 46.879(10) 6_455 10_556 ? Sb1 Ba1 Cd1 46.879(10) 6 10_556 ? Sb1 Ba1 Cd1 90.32(2) 10_556 10_556 ? Sb3 Ba1 Cd1 135.568(9) 13_556 10_556 ? Sb3 Ba1 Cd1 135.568(9) 13_456 10_556 ? O1 Ba1 Ba1 41.3(2) 9_566 10_557 ? Sb1 Ba1 Ba1 118.403(13) 6_455 10_557 ? Sb1 Ba1 Ba1 118.403(13) 6 10_557 ? Sb1 Ba1 Ba1 123.600(13) 10_556 10_557 ? Sb3 Ba1 Ba1 55.333(10) 13_556 10_557 ? Sb3 Ba1 Ba1 55.333(10) 13_456 10_557 ? Cd1 Ba1 Ba1 146.084(14) 10_556 10_557 ? O1 Ba1 Cd1 127.04(14) 9_566 6_455 ? Sb1 Ba1 Cd1 86.085(15) 6_455 6_455 ? Sb1 Ba1 Cd1 141.91(2) 6 6_455 ? Sb1 Ba1 Cd1 44.080(12) 10_556 6_455 ? Sb3 Ba1 Cd1 97.88(2) 13_556 6_455 ? Sb3 Ba1 Cd1 45.305(13) 13_456 6_455 ? Cd1 Ba1 Cd1 110.717(16) 10_556 6_455 ? Ba1 Ba1 Cd1 96.095(11) 10_557 6_455 ? O1 Ba1 Cd1 127.04(14) 9_566 6 ? Sb1 Ba1 Cd1 141.91(2) 6_455 6 ? Sb1 Ba1 Cd1 86.085(15) 6 6 ? Sb1 Ba1 Cd1 44.080(12) 10_556 6 ? Sb3 Ba1 Cd1 45.305(13) 13_556 6 ? Sb3 Ba1 Cd1 97.88(2) 13_456 6 ? Cd1 Ba1 Cd1 110.717(16) 10_556 6 ? Ba1 Ba1 Cd1 96.095(11) 10_557 6 ? Cd1 Ba1 Cd1 73.930(18) 6_455 6 ? O1 Ba1 Ba2 33.43(8) 9_566 13_556 ? Sb1 Ba1 Ba2 102.38(2) 6_455 13_556 ? Sb1 Ba1 Ba2 59.870(15) 6 13_556 ? Sb1 Ba1 Ba2 149.758(14) 10_556 13_556 ? Sb3 Ba1 Ba2 71.76(2) 13_556 13_556 ? Sb3 Ba1 Ba2 113.01(2) 13_456 13_556 ? Cd1 Ba1 Ba2 89.834(17) 10_556 13_556 ? Ba1 Ba1 Ba2 61.338(10) 10_557 13_556 ? Cd1 Ba1 Ba2 157.339(18) 6_455 13_556 ? Cd1 Ba1 Ba2 108.487(18) 6 13_556 ? O1 Ba1 Ba2 33.43(8) 9_566 15_456 ? Sb1 Ba1 Ba2 59.870(15) 6_455 15_456 ? Sb1 Ba1 Ba2 102.38(2) 6 15_456 ? Sb1 Ba1 Ba2 149.758(14) 10_556 15_456 ? Sb3 Ba1 Ba2 113.01(2) 13_556 15_456 ? Sb3 Ba1 Ba2 71.76(2) 13_456 15_456 ? Cd1 Ba1 Ba2 89.834(17) 10_556 15_456 ? Ba1 Ba1 Ba2 61.338(10) 10_557 15_456 ? Cd1 Ba1 Ba2 108.487(18) 6_455 15_456 ? Cd1 Ba1 Ba2 157.339(18) 6 15_456 ? Ba2 Ba1 Ba2 60.48(3) 13_556 15_456 ? Ba2 Ba2 O1 149.4(3) 3 5_545 ? Ba2 Ba2 O1 23.8(2) 3 5_445 ? O1 Ba2 O1 125.7(5) 5_545 5_445 ? Ba2 Ba2 Sb2 126.355(16) 3 5_545 ? O1 Ba2 Sb2 81.2(2) 5_545 5_545 ? O1 Ba2 Sb2 145.67(16) 5_445 5_545 ? Ba2 Ba2 Sb2 126.355(16) 3 14_546 ? O1 Ba2 Sb2 81.2(2) 5_545 14_546 ? O1 Ba2 Sb2 145.67(16) 5_445 14_546 ? Sb2 Ba2 Sb2 46.34(2) 5_545 14_546 ? Ba2 Ba2 Sb1 84.688(14) 3 . ? O1 Ba2 Sb1 85.43(8) 5_545 . ? O1 Ba2 Sb1 77.81(6) 5_445 . ? Sb2 Ba2 Sb1 84.448(15) 5_545 . ? Sb2 Ba2 Sb1 130.31(2) 14_546 . ? Ba2 Ba2 Sb1 84.688(14) 3 10_556 ? O1 Ba2 Sb1 85.43(8) 5_545 10_556 ? O1 Ba2 Sb1 77.81(6) 5_445 10_556 ? Sb2 Ba2 Sb1 130.31(2) 5_545 10_556 ? Sb2 Ba2 Sb1 84.448(15) 14_546 10_556 ? Sb1 Ba2 Sb1 141.85(3) . 10_556 ? Ba2 Ba2 Sb2 45.406(15) 3 5_445 ? O1 Ba2 Sb2 157.00(12) 5_545 5_445 ? O1 Ba2 Sb2 66.9(2) 5_445 5_445 ? Sb2 Ba2 Sb2 80.95(2) 5_545 5_445 ? Sb2 Ba2 Sb2 96.69(3) 14_546 5_445 ? Sb1 Ba2 Sb2 78.520(15) . 5_445 ? Sb1 Ba2 Sb2 117.29(2) 10_556 5_445 ? Ba2 Ba2 Sb2 45.406(15) 3 14_446 ? O1 Ba2 Sb2 157.00(12) 5_545 14_446 ? O1 Ba2 Sb2 66.9(2) 5_445 14_446 ? Sb2 Ba2 Sb2 96.69(3) 5_545 14_446 ? Sb2 Ba2 Sb2 80.95(2) 14_546 14_446 ? Sb1 Ba2 Sb2 117.29(2) . 14_446 ? Sb1 Ba2 Sb2 78.520(15) 10_556 14_446 ? Sb2 Ba2 Sb2 40.714(19) 5_445 14_446 ? Ba2 Ba2 Ba1 120.239(14) 3 13_556 ? O1 Ba2 Ba1 36.97(15) 5_545 13_556 ? O1 Ba2 Ba1 99.85(19) 5_445 13_556 ? Sb2 Ba2 Ba1 113.27(3) 5_545 13_556 ? Sb2 Ba2 Ba1 91.01(2) 14_546 13_556 ? Sb1 Ba2 Ba1 105.94(2) . 13_556 ? Sb1 Ba2 Ba1 50.811(12) 10_556 13_556 ? Sb2 Ba2 Ba1 165.22(2) 5_445 13_556 ? Sb2 Ba2 Ba1 129.286(14) 14_446 13_556 ? Ba2 Ba2 Ba1 120.239(14) 3 6_554 ? O1 Ba2 Ba1 36.97(15) 5_545 6_554 ? O1 Ba2 Ba1 99.85(19) 5_445 6_554 ? Sb2 Ba2 Ba1 91.01(2) 5_545 6_554 ? Sb2 Ba2 Ba1 113.27(3) 14_546 6_554 ? Sb1 Ba2 Ba1 50.810(12) . 6_554 ? Sb1 Ba2 Ba1 105.95(2) 10_556 6_554 ? Sb2 Ba2 Ba1 129.286(14) 5_445 6_554 ? Sb2 Ba2 Ba1 165.22(2) 14_446 6_554 ? Ba1 Ba2 Ba1 57.32(2) 13_556 6_554 ? Ba2 Ba2 Ba2 180.0 3 3_655 ? O1 Ba2 Ba2 30.6(3) 5_545 3_655 ? O1 Ba2 Ba2 156.2(2) 5_445 3_655 ? Sb2 Ba2 Ba2 53.648(16) 5_545 3_655 ? Sb2 Ba2 Ba2 53.648(16) 14_546 3_655 ? Sb1 Ba2 Ba2 95.311(14) . 3_655 ? Sb1 Ba2 Ba2 95.310(14) 10_556 3_655 ? Sb2 Ba2 Ba2 134.598(15) 5_445 3_655 ? Sb2 Ba2 Ba2 134.598(15) 14_446 3_655 ? Ba1 Ba2 Ba2 59.758(14) 13_556 3_655 ? Ba1 Ba2 Ba2 59.758(14) 6_554 3_655 ? Sb3 Ba3 Sb3 90.01(3) 5_455 5 ? Sb3 Ba3 Sb2 156.116(11) 5_455 14_556 ? Sb3 Ba3 Sb2 85.601(15) 5 14_556 ? Sb3 Ba3 Sb2 156.116(11) 5_455 5 ? Sb3 Ba3 Sb2 85.601(15) 5 5 ? Sb2 Ba3 Sb2 46.856(19) 14_556 5 ? Sb3 Ba3 Sb2 85.601(15) 5_455 5_455 ? Sb3 Ba3 Sb2 156.116(11) 5 5_455 ? Sb2 Ba3 Sb2 107.35(3) 14_556 5_455 ? Sb2 Ba3 Sb2 88.97(2) 5 5_455 ? Sb3 Ba3 Sb2 85.601(15) 5_455 14_456 ? Sb3 Ba3 Sb2 156.116(11) 5 14_456 ? Sb2 Ba3 Sb2 88.97(2) 14_556 14_456 ? Sb2 Ba3 Sb2 107.35(3) 5 14_456 ? Sb2 Ba3 Sb2 46.856(19) 5_455 14_456 ? Sb3 Ba3 Cd1 50.192(12) 5_455 5_455 ? Sb3 Ba3 Cd1 109.998(19) 5 5_455 ? Sb2 Ba3 Cd1 152.26(2) 14_556 5_455 ? Sb2 Ba3 Cd1 109.758(15) 5 5_455 ? Sb2 Ba3 Cd1 50.564(15) 5_455 5_455 ? Sb2 Ba3 Cd1 84.941(14) 14_456 5_455 ? Sb3 Ba3 Cd1 109.998(19) 5_455 14_556 ? Sb3 Ba3 Cd1 50.192(12) 5 14_556 ? Sb2 Ba3 Cd1 50.564(14) 14_556 14_556 ? Sb2 Ba3 Cd1 84.941(14) 5 14_556 ? Sb2 Ba3 Cd1 152.26(2) 5_455 14_556 ? Sb2 Ba3 Cd1 109.758(15) 14_456 14_556 ? Cd1 Ba3 Cd1 155.65(3) 5_455 14_556 ? Sb3 Ba3 Cd1 50.192(12) 5_455 14_456 ? Sb3 Ba3 Cd1 109.998(19) 5 14_456 ? Sb2 Ba3 Cd1 109.758(15) 14_556 14_456 ? Sb2 Ba3 Cd1 152.26(2) 5 14_456 ? Sb2 Ba3 Cd1 84.941(14) 5_455 14_456 ? Sb2 Ba3 Cd1 50.564(15) 14_456 14_456 ? Cd1 Ba3 Cd1 86.932(19) 5_455 14_456 ? Cd1 Ba3 Cd1 87.969(18) 14_556 14_456 ? Sb3 Ba3 Cd1 109.998(19) 5_455 5 ? Sb3 Ba3 Cd1 50.192(12) 5 5 ? Sb2 Ba3 Cd1 84.941(14) 14_556 5 ? Sb2 Ba3 Cd1 50.564(15) 5 5 ? Sb2 Ba3 Cd1 109.758(15) 5_455 5 ? Sb2 Ba3 Cd1 152.26(2) 14_456 5 ? Cd1 Ba3 Cd1 87.969(18) 5_455 5 ? Cd1 Ba3 Cd1 86.932(19) 14_556 5 ? Cd1 Ba3 Cd1 155.65(3) 14_456 5 ? Sb3 Ba3 Ba1 50.815(13) 5_455 2_564 ? Sb3 Ba3 Ba1 50.815(12) 5 2_564 ? Sb2 Ba3 Ba1 135.057(11) 14_556 2_564 ? Sb2 Ba3 Ba1 110.542(14) 5 2_564 ? Sb2 Ba3 Ba1 110.542(13) 5_455 2_564 ? Sb2 Ba3 Ba1 135.057(11) 14_456 2_564 ? Cd1 Ba3 Ba1 60.183(13) 5_455 2_564 ? Cd1 Ba3 Ba1 96.910(18) 14_556 2_564 ? Cd1 Ba3 Ba1 96.910(18) 14_456 2_564 ? Cd1 Ba3 Ba1 60.183(13) 5 2_564 ? Sb3 Ba3 Ba1 50.815(12) 5_455 9_566 ? Sb3 Ba3 Ba1 50.815(12) 5 9_566 ? Sb2 Ba3 Ba1 110.542(13) 14_556 9_566 ? Sb2 Ba3 Ba1 135.057(11) 5 9_566 ? Sb2 Ba3 Ba1 135.057(11) 5_455 9_566 ? Sb2 Ba3 Ba1 110.542(13) 14_456 9_566 ? Cd1 Ba3 Ba1 96.910(18) 5_455 9_566 ? Cd1 Ba3 Ba1 60.183(13) 14_556 9_566 ? Cd1 Ba3 Ba1 60.183(13) 14_456 9_566 ? Cd1 Ba3 Ba1 96.910(18) 5 9_566 ? Ba1 Ba3 Ba1 53.339(19) 2_564 9_566 ? Sb1 Ba4 Sb1 180.0 9 . ? Sb1 Ba4 Sb2 92.883(11) 9 13_455 ? Sb1 Ba4 Sb2 87.118(11) . 13_455 ? Sb1 Ba4 Sb2 87.117(11) 9 5_545 ? Sb1 Ba4 Sb2 92.882(11) . 5_545 ? Sb2 Ba4 Sb2 180.00(2) 13_455 5_545 ? Sb1 Ba4 Sb2 92.883(11) 9 13 ? Sb1 Ba4 Sb2 87.118(11) . 13 ? Sb2 Ba4 Sb2 91.103(17) 13_455 13 ? Sb2 Ba4 Sb2 88.897(17) 5_545 13 ? Sb1 Ba4 Sb2 87.117(11) 9 5_445 ? Sb1 Ba4 Sb2 92.882(11) . 5_445 ? Sb2 Ba4 Sb2 88.897(17) 13_455 5_445 ? Sb2 Ba4 Sb2 91.103(17) 5_545 5_445 ? Sb2 Ba4 Sb2 180.00(2) 13 5_445 ? Sb1 Ba4 Ba2 122.622(15) 9 . ? Sb1 Ba4 Ba2 57.377(15) . . ? Sb2 Ba4 Ba2 128.045(16) 13_455 . ? Sb2 Ba4 Ba2 51.955(16) 5_545 . ? Sb2 Ba4 Ba2 120.039(15) 13 . ? Sb2 Ba4 Ba2 59.961(16) 5_445 . ? Sb1 Ba4 Ba2 57.378(15) 9 9 ? Sb1 Ba4 Ba2 122.623(15) . 9 ? Sb2 Ba4 Ba2 51.955(16) 13_455 9 ? Sb2 Ba4 Ba2 128.045(16) 5_545 9 ? Sb2 Ba4 Ba2 59.962(16) 13 9 ? Sb2 Ba4 Ba2 120.038(16) 5_445 9 ? Ba2 Ba4 Ba2 180.0 . 9 ? Sb1 Ba4 Ba2 57.378(15) 9 11 ? Sb1 Ba4 Ba2 122.623(15) . 11 ? Sb2 Ba4 Ba2 59.962(16) 13_455 11 ? Sb2 Ba4 Ba2 120.038(16) 5_545 11 ? Sb2 Ba4 Ba2 51.955(16) 13 11 ? Sb2 Ba4 Ba2 128.045(16) 5_445 11 ? Ba2 Ba4 Ba2 170.70(2) . 11 ? Ba2 Ba4 Ba2 9.30(2) 9 11 ? Sb1 Ba4 Ba2 122.622(15) 9 3 ? Sb1 Ba4 Ba2 57.377(15) . 3 ? Sb2 Ba4 Ba2 120.038(16) 13_455 3 ? Sb2 Ba4 Ba2 59.962(16) 5_545 3 ? Sb2 Ba4 Ba2 128.045(16) 13 3 ? Sb2 Ba4 Ba2 51.955(16) 5_445 3 ? Ba2 Ba4 Ba2 9.30(2) . 3 ? Ba2 Ba4 Ba2 170.70(2) 9 3 ? Ba2 Ba4 Ba2 180.00(3) 11 3 ? Sb1 Ba4 Ba3 119.404(13) 9 9_565 ? Sb1 Ba4 Ba3 60.597(13) . 9_565 ? Sb2 Ba4 Ba3 50.715(10) 13_455 9_565 ? Sb2 Ba4 Ba3 129.285(10) 5_545 9_565 ? Sb2 Ba4 Ba3 50.715(10) 13 9_565 ? Sb2 Ba4 Ba3 129.285(10) 5_445 9_565 ? Ba2 Ba4 Ba3 117.754(17) . 9_565 ? Ba2 Ba4 Ba3 62.247(17) 9 9_565 ? Ba2 Ba4 Ba3 62.247(17) 11 9_565 ? Ba2 Ba4 Ba3 117.753(17) 3 9_565 ? Sb1 Ba4 Ba3 60.596(13) 9 1_545 ? Sb1 Ba4 Ba3 119.403(13) . 1_545 ? Sb2 Ba4 Ba3 129.285(10) 13_455 1_545 ? Sb2 Ba4 Ba3 50.715(10) 5_545 1_545 ? Sb2 Ba4 Ba3 129.285(10) 13 1_545 ? Sb2 Ba4 Ba3 50.715(10) 5_445 1_545 ? Ba2 Ba4 Ba3 62.246(17) . 1_545 ? Ba2 Ba4 Ba3 117.753(17) 9 1_545 ? Ba2 Ba4 Ba3 117.753(17) 11 1_545 ? Ba2 Ba4 Ba3 62.247(17) 3 1_545 ? Ba3 Ba4 Ba3 180.000(14) 9_565 1_545 ? Sb1 Cd1 Sb1 116.02(3) 13_455 13 ? Sb1 Cd1 Sb3 111.041(18) 13_455 . ? Sb1 Cd1 Sb3 111.041(18) 13 . ? Sb1 Cd1 Sb2 106.517(18) 13_455 . ? Sb1 Cd1 Sb2 106.517(18) 13 . ? Sb3 Cd1 Sb2 104.88(3) . . ? Sb1 Cd1 Ba3 165.66(2) 13_455 5_545 ? Sb1 Cd1 Ba3 77.928(14) 13 5_545 ? Sb3 Cd1 Ba3 63.794(16) . 5_545 ? Sb2 Cd1 Ba3 64.175(16) . 5_545 ? Sb1 Cd1 Ba3 77.928(14) 13_455 5_445 ? Sb1 Cd1 Ba3 165.66(2) 13 5_445 ? Sb3 Cd1 Ba3 63.794(16) . 5_445 ? Sb2 Cd1 Ba3 64.175(16) . 5_445 ? Ba3 Cd1 Ba3 87.970(18) 5_545 5_445 ? Sb1 Cd1 Ba1 60.507(15) 13_455 10_556 ? Sb1 Cd1 Ba1 60.507(15) 13 10_556 ? Sb3 Cd1 Ba1 110.98(2) . 10_556 ? Sb2 Cd1 Ba1 144.13(2) . 10_556 ? Ba3 Cd1 Ba1 133.514(12) 5_545 10_556 ? Ba3 Cd1 Ba1 133.514(12) 5_445 10_556 ? Sb1 Cd1 Ba1 57.047(15) 13_455 6_454 ? Sb1 Cd1 Ba1 118.43(2) 13 6_454 ? Sb3 Cd1 Ba1 57.165(15) . 6_454 ? Sb2 Cd1 Ba1 134.946(15) . 6_454 ? Ba3 Cd1 Ba1 120.77(2) 5_545 6_454 ? Ba3 Cd1 Ba1 71.117(15) 5_445 6_454 ? Ba1 Cd1 Ba1 69.281(16) 10_556 6_454 ? Sb1 Cd1 Ba1 118.43(2) 13_455 6_554 ? Sb1 Cd1 Ba1 57.047(15) 13 6_554 ? Sb3 Cd1 Ba1 57.165(15) . 6_554 ? Sb2 Cd1 Ba1 134.946(15) . 6_554 ? Ba3 Cd1 Ba1 71.117(15) 5_545 6_554 ? Ba3 Cd1 Ba1 120.77(2) 5_445 6_554 ? Ba1 Cd1 Ba1 69.281(16) 10_556 6_554 ? Ba1 Cd1 Ba1 73.927(18) 6_454 6_554 ? Ba2 O1 Ba2 118.9(5) 5_455 7 ? Ba2 O1 Ba1 109.60(7) 5_455 9_566 ? Ba2 O1 Ba1 109.60(7) 7 9_566 ? Ba2 O1 Ba1 109.60(7) 5_455 2_564 ? Ba2 O1 Ba1 109.60(7) 7 2_564 ? Ba1 O1 Ba1 97.4(4) 9_566 2_564 ? Ba2 O1 Ba2 6.78(4) 5_455 7_455 ? Ba2 O1 Ba2 125.7(5) 7 7_455 ? Ba1 O1 Ba2 105.43(7) 9_566 7_455 ? Ba1 O1 Ba2 105.43(7) 2_564 7_455 ? Ba2 O1 Ba2 125.7(5) 5_455 5 ? Ba2 O1 Ba2 6.78(4) 7 5 ? Ba1 O1 Ba2 105.43(7) 9_566 5 ? Ba1 O1 Ba2 105.43(7) 2_564 5 ? Ba2 O1 Ba2 132.4(4) 7_455 5 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.174 _refine_diff_density_min -1.356 _refine_diff_density_rms 0.341 # Attachment '- Ba5Cd2Sb5O0.72.cif' data_Ba5Cd2Sb5O0.72 #TrackingRef '- Ba5Cd2Sb5O0.72.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd2 Sb5, 0.72(O), 5(Ba)' _chemical_formula_sum 'Ba5 Cd2 O0.72 Sb5' _chemical_formula_weight 1531.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Cmcm _symmetry_space_group_name_Hall -C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.9631(5) _cell_length_b 23.438(2) _cell_length_c 15.2683(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1776.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1276 _cell_measurement_theta_min 1.74 _cell_measurement_theta_max 28.28 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 5.728 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2547 _exptl_absorpt_coefficient_mu 20.660 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4703 _exptl_absorpt_correction_T_max 0.6054 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12159 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0173 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 28.28 _reflns_number_total 1276 _reflns_number_gt 1192 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0303P)^2^+84.2880P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1276 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0738 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _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 Sb1 Sb 0.0000 0.14798(3) 0.01001(5) 0.01034(16) Uani 1 2 d S . . Sb2 Sb 0.0000 0.48746(3) 0.15795(5) 0.01225(16) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29258(4) 0.2500 0.0101(2) Uani 1 4 d S . . Ba1 Ba 0.0000 0.27405(3) 0.61838(5) 0.01778(17) Uani 1 2 d S . . Ba2 Ba 0.0738(3) 0.09540(5) 0.2500 0.0168(4) Uani 0.503(3) 2 d SP . . Ba3 Ba 0.0000 0.89824(3) 0.2500 0.00969(18) Uani 1 4 d S . . Ba4 Ba 0.0000 0.0000 0.0000 0.01047(18) Uani 1 4 d S . . Cd1 Cd 0.0000 0.36592(3) 0.08941(5) 0.01201(17) Uani 1 2 d S . . O1 O 0.0000 0.6499(6) 0.2500 0.015(5) Uani 0.72(4) 4 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 Sb1 0.0098(3) 0.0107(3) 0.0106(3) -0.0011(2) 0.000 0.000 Sb2 0.0105(3) 0.0180(3) 0.0082(3) 0.0017(3) 0.000 0.000 Sb3 0.0095(4) 0.0123(4) 0.0086(4) 0.000 0.000 0.000 Ba1 0.0107(3) 0.0248(3) 0.0178(3) 0.0110(3) 0.000 0.000 Ba2 0.0220(8) 0.0147(6) 0.0138(7) 0.000 0.000 -0.0030(4) Ba3 0.0083(4) 0.0105(4) 0.0103(4) 0.000 0.000 0.000 Ba4 0.0115(4) 0.0117(4) 0.0082(4) 0.0010(3) 0.000 0.000 Cd1 0.0099(3) 0.0161(4) 0.0100(4) -0.0008(3) 0.000 0.000 O1 0.013(8) 0.015(8) 0.016(8) 0.000 0.000 0.000 _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 Sb1 Cd1 2.9272(6) 13_455 ? Sb1 Cd1 2.9272(6) 13 ? Sb1 Ba4 3.4718(7) . ? Sb1 Ba1 3.4979(7) 6_554 ? Sb1 Ba1 3.4979(7) 6_454 ? Sb1 Ba1 3.5458(10) 10_556 ? Sb1 Ba2 3.8833(9) . ? Sb1 Ba2 3.8833(9) 3 ? Sb2 Sb2 2.8110(14) 10_556 ? Sb2 Cd1 3.0347(11) . ? Sb2 Ba4 3.4728(5) 5_455 ? Sb2 Ba4 3.4728(5) 5 ? Sb2 Ba3 3.5364(7) 5_445 ? Sb2 Ba3 3.5364(7) 5_545 ? Sb2 Ba2 3.5849(13) 7 ? Sb2 Ba2 3.5849(13) 5_455 ? Sb2 Ba2 4.0601(13) 5 ? Sb2 Ba2 4.0601(13) 7_455 ? Sb3 Cd1 2.9945(10) . ? Sb3 Cd1 2.9945(10) 10_556 ? Sb3 Ba3 3.5059(9) 5_545 ? Sb3 Ba3 3.5059(9) 5_445 ? Sb3 Ba1 3.5546(7) 6_454 ? Sb3 Ba1 3.5546(7) 13_556 ? Sb3 Ba1 3.5546(7) 13_456 ? Sb3 Ba1 3.5546(7) 6_554 ? Ba1 O1 2.687(10) 9_566 ? Ba1 Sb1 3.4979(7) 6_455 ? Ba1 Sb1 3.4979(7) 6 ? Ba1 Sb1 3.5459(10) 10_556 ? Ba1 Sb3 3.5547(7) 13_556 ? Ba1 Sb3 3.5547(7) 13_456 ? Ba1 Cd1 3.8343(10) 10_556 ? Ba1 Ba1 4.0193(14) 10_557 ? Ba1 Cd1 4.1372(9) 6_455 ? Ba1 Cd1 4.1372(9) 6 ? Ba1 Ba2 4.2281(13) 13_556 ? Ba1 Ba2 4.2281(13) 15_456 ? Ba2 Ba2 0.732(3) 3 ? Ba2 O1 2.471(8) 5_545 ? Ba2 O1 3.121(6) 5_445 ? Ba2 Sb2 3.5849(13) 5_545 ? Ba2 Sb2 3.5849(13) 14_546 ? Ba2 Sb1 3.8832(9) 10_556 ? Ba2 Sb2 4.0602(13) 5_445 ? Ba2 Sb2 4.0602(13) 14_446 ? Ba2 Ba1 4.2281(13) 13_556 ? Ba2 Ba1 4.2281(13) 6_554 ? Ba2 Ba2 4.231(3) 3_655 ? Ba3 Sb3 3.5059(9) 5_455 ? Ba3 Sb3 3.5059(9) 5 ? Ba3 Sb2 3.5364(7) 14_556 ? Ba3 Sb2 3.5364(7) 5 ? Ba3 Sb2 3.5364(7) 5_455 ? Ba3 Sb2 3.5364(7) 14_456 ? Ba3 Cd1 3.5699(6) 5_455 ? Ba3 Cd1 3.5699(6) 14_556 ? Ba3 Cd1 3.5699(6) 14_456 ? Ba3 Cd1 3.5699(6) 5 ? Ba3 Ba4 4.5009(6) 2_565 ? Ba3 Ba4 4.5009(6) 1_565 ? Ba4 Sb1 3.4717(7) 9 ? Ba4 Sb2 3.4728(5) 13_455 ? Ba4 Sb2 3.4728(5) 5_545 ? Ba4 Sb2 3.4728(5) 13 ? Ba4 Sb2 3.4728(5) 5_445 ? Ba4 Ba2 4.4389(7) 9 ? Ba4 Ba2 4.4389(7) 11 ? Ba4 Ba2 4.4389(7) 3 ? Ba4 Ba3 4.5010(6) 9_565 ? Ba4 Ba3 4.5010(6) 1_545 ? Cd1 Sb1 2.9272(6) 13_455 ? Cd1 Sb1 2.9272(6) 13 ? Cd1 Ba3 3.5699(6) 5_545 ? Cd1 Ba3 3.5699(6) 5_445 ? Cd1 Ba1 3.8343(10) 10_556 ? Cd1 Ba1 4.1371(9) 6_454 ? Cd1 Ba1 4.1371(9) 6_554 ? O1 Ba2 2.471(8) 5_455 ? O1 Ba2 2.471(8) 7 ? O1 Ba1 2.687(10) 9_566 ? O1 Ba1 2.687(10) 2_564 ? O1 Ba2 3.121(6) 7_455 ? O1 Ba2 3.121(6) 5 ? 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 Cd1 Sb1 Cd1 115.94(3) 13_455 13 ? Cd1 Sb1 Ba4 82.30(2) 13_455 . ? Cd1 Sb1 Ba4 82.30(2) 13 . ? Cd1 Sb1 Ba1 154.81(3) 13_455 6_554 ? Cd1 Sb1 Ba1 72.664(17) 13 6_554 ? Ba4 Sb1 Ba1 122.871(17) . 6_554 ? Cd1 Sb1 Ba1 72.664(17) 13_455 6_454 ? Cd1 Sb1 Ba1 154.81(3) 13 6_454 ? Ba4 Sb1 Ba1 122.871(17) . 6_454 ? Ba1 Sb1 Ba1 90.38(2) 6_554 6_454 ? Cd1 Sb1 Ba1 78.82(2) 13_455 10_556 ? Cd1 Sb1 Ba1 78.82(2) 13 10_556 ? Ba4 Sb1 Ba1 143.92(2) . 10_556 ? Ba1 Sb1 Ba1 79.99(2) 6_554 10_556 ? Ba1 Sb1 Ba1 79.99(2) 6_454 10_556 ? Cd1 Sb1 Ba2 122.27(3) 13_455 . ? Cd1 Sb1 Ba2 111.97(3) 13 . ? Ba4 Sb1 Ba2 74.01(2) . . ? Ba1 Sb1 Ba2 69.67(2) 6_554 . ? Ba1 Sb1 Ba2 77.66(3) 6_454 . ? Ba1 Sb1 Ba2 141.82(3) 10_556 . ? Cd1 Sb1 Ba2 111.97(3) 13_455 3 ? Cd1 Sb1 Ba2 122.27(3) 13 3 ? Ba4 Sb1 Ba2 74.01(2) . 3 ? Ba1 Sb1 Ba2 77.66(3) 6_554 3 ? Ba1 Sb1 Ba2 69.67(2) 6_454 3 ? Ba1 Sb1 Ba2 141.82(3) 10_556 3 ? Ba2 Sb1 Ba2 10.82(4) . 3 ? Sb2 Sb2 Cd1 110.17(2) 10_556 . ? Sb2 Sb2 Ba4 133.981(9) 10_556 5_455 ? Cd1 Sb2 Ba4 80.794(18) . 5_455 ? Sb2 Sb2 Ba4 133.981(9) 10_556 5 ? Cd1 Sb2 Ba4 80.794(18) . 5 ? Ba4 Sb2 Ba4 91.216(18) 5_455 5 ? Sb2 Sb2 Ba3 66.582(12) 10_556 5_445 ? Cd1 Sb2 Ba3 65.292(18) . 5_445 ? Ba4 Sb2 Ba3 79.899(9) 5_455 5_445 ? Ba4 Sb2 Ba3 145.84(2) 5 5_445 ? Sb2 Sb2 Ba3 66.582(12) 10_556 5_545 ? Cd1 Sb2 Ba3 65.292(18) . 5_545 ? Ba4 Sb2 Ba3 145.84(2) 5_455 5_545 ? Ba4 Sb2 Ba3 79.899(9) 5 5_545 ? Ba3 Sb2 Ba3 89.13(2) 5_445 5_545 ? Sb2 Sb2 Ba2 66.917(14) 10_556 7 ? Cd1 Sb2 Ba2 142.90(2) . 7 ? Ba4 Sb2 Ba2 129.36(3) 5_455 7 ? Ba4 Sb2 Ba2 77.927(16) 5 7 ? Ba3 Sb2 Ba2 132.50(2) 5_445 7 ? Ba3 Sb2 Ba2 81.22(2) 5_545 7 ? Sb2 Sb2 Ba2 66.917(14) 10_556 5_455 ? Cd1 Sb2 Ba2 142.90(2) . 5_455 ? Ba4 Sb2 Ba2 77.927(16) 5_455 5_455 ? Ba4 Sb2 Ba2 129.36(3) 5 5_455 ? Ba3 Sb2 Ba2 81.22(2) 5_445 5_455 ? Ba3 Sb2 Ba2 132.50(2) 5_545 5_455 ? Ba2 Sb2 Ba2 72.33(4) 7 5_455 ? Sb2 Sb2 Ba2 69.747(12) 10_556 5 ? Cd1 Sb2 Ba2 134.77(2) . 5 ? Ba4 Sb2 Ba2 133.54(2) 5_455 5 ? Ba4 Sb2 Ba2 71.728(14) 5 5 ? Ba3 Sb2 Ba2 136.30(2) 5_445 5 ? Ba3 Sb2 Ba2 74.85(2) 5_545 5 ? Ba2 Sb2 Ba2 8.37(3) 7 5 ? Ba2 Sb2 Ba2 80.70(3) 5_455 5 ? Sb2 Sb2 Ba2 69.747(11) 10_556 7_455 ? Cd1 Sb2 Ba2 134.77(2) . 7_455 ? Ba4 Sb2 Ba2 71.728(13) 5_455 7_455 ? Ba4 Sb2 Ba2 133.54(2) 5 7_455 ? Ba3 Sb2 Ba2 74.85(2) 5_445 7_455 ? Ba3 Sb2 Ba2 136.30(2) 5_545 7_455 ? Ba2 Sb2 Ba2 80.70(3) 7 7_455 ? Ba2 Sb2 Ba2 8.37(3) 5_455 7_455 ? Ba2 Sb2 Ba2 89.07(4) 5 7_455 ? Cd1 Sb3 Cd1 109.93(4) . 10_556 ? Cd1 Sb3 Ba3 66.077(18) . 5_545 ? Cd1 Sb3 Ba3 66.077(18) 10_556 5_545 ? Cd1 Sb3 Ba3 66.077(18) . 5_445 ? Cd1 Sb3 Ba3 66.077(18) 10_556 5_445 ? Ba3 Sb3 Ba3 90.12(3) 5_545 5_445 ? Cd1 Sb3 Ba1 77.834(17) . 6_454 ? Cd1 Sb3 Ba1 135.653(9) 10_556 6_454 ? Ba3 Sb3 Ba1 143.559(18) 5_545 6_454 ? Ba3 Sb3 Ba1 79.407(14) 5_445 6_454 ? Cd1 Sb3 Ba1 135.653(10) . 13_556 ? Cd1 Sb3 Ba1 77.835(17) 10_556 13_556 ? Ba3 Sb3 Ba1 79.407(14) 5_545 13_556 ? Ba3 Sb3 Ba1 143.559(18) 5_445 13_556 ? Ba1 Sb3 Ba1 127.88(4) 6_454 13_556 ? Cd1 Sb3 Ba1 135.653(10) . 13_456 ? Cd1 Sb3 Ba1 77.835(17) 10_556 13_456 ? Ba3 Sb3 Ba1 143.559(18) 5_545 13_456 ? Ba3 Sb3 Ba1 79.407(14) 5_445 13_456 ? Ba1 Sb3 Ba1 68.85(2) 6_454 13_456 ? Ba1 Sb3 Ba1 88.55(2) 13_556 13_456 ? Cd1 Sb3 Ba1 77.834(17) . 6_554 ? Cd1 Sb3 Ba1 135.653(10) 10_556 6_554 ? Ba3 Sb3 Ba1 79.407(14) 5_545 6_554 ? Ba3 Sb3 Ba1 143.559(18) 5_445 6_554 ? Ba1 Sb3 Ba1 88.55(2) 6_454 6_554 ? Ba1 Sb3 Ba1 68.85(2) 13_556 6_554 ? Ba1 Sb3 Ba1 127.88(4) 13_456 6_554 ? O1 Ba1 Sb1 90.41(17) 9_566 6_455 ? O1 Ba1 Sb1 90.41(17) 9_566 6 ? Sb1 Ba1 Sb1 90.38(2) 6_455 6 ? O1 Ba1 Sb1 165.1(2) 9_566 10_556 ? Sb1 Ba1 Sb1 100.01(2) 6_455 10_556 ? Sb1 Ba1 Sb1 100.01(2) 6 10_556 ? O1 Ba1 Sb3 82.45(17) 9_566 13_556 ? Sb1 Ba1 Sb3 172.85(3) 6_455 13_556 ? Sb1 Ba1 Sb3 90.097(13) 6 13_556 ? Sb1 Ba1 Sb3 86.93(2) 10_556 13_556 ? O1 Ba1 Sb3 82.45(17) 9_566 13_456 ? Sb1 Ba1 Sb3 90.097(13) 6_455 13_456 ? Sb1 Ba1 Sb3 172.85(3) 6 13_456 ? Sb1 Ba1 Sb3 86.93(2) 10_556 13_456 ? Sb3 Ba1 Sb3 88.55(2) 13_556 13_456 ? O1 Ba1 Cd1 104.3(2) 9_566 10_556 ? Sb1 Ba1 Cd1 46.781(12) 6_455 10_556 ? Sb1 Ba1 Cd1 46.781(12) 6 10_556 ? Sb1 Ba1 Cd1 90.61(2) 10_556 10_556 ? Sb3 Ba1 Cd1 135.603(10) 13_556 10_556 ? Sb3 Ba1 Cd1 135.603(10) 13_456 10_556 ? O1 Ba1 Ba1 41.6(2) 9_566 10_557 ? Sb1 Ba1 Ba1 118.230(15) 6_455 10_557 ? Sb1 Ba1 Ba1 118.230(15) 6 10_557 ? Sb1 Ba1 Ba1 123.560(16) 10_556 10_557 ? Sb3 Ba1 Ba1 55.572(12) 13_556 10_557 ? Sb3 Ba1 Ba1 55.572(12) 13_456 10_557 ? Cd1 Ba1 Ba1 145.834(16) 10_556 10_557 ? O1 Ba1 Cd1 127.32(16) 9_566 6_455 ? Sb1 Ba1 Cd1 86.456(15) 6_455 6_455 ? Sb1 Ba1 Cd1 142.12(3) 6 6_455 ? Sb1 Ba1 Cd1 43.956(13) 10_556 6_455 ? Sb3 Ba1 Cd1 97.52(2) 13_556 6_455 ? Sb3 Ba1 Cd1 45.035(16) 13_456 6_455 ? Cd1 Ba1 Cd1 110.908(19) 10_556 6_455 ? Ba1 Ba1 Cd1 96.136(14) 10_557 6_455 ? O1 Ba1 Cd1 127.32(16) 9_566 6 ? Sb1 Ba1 Cd1 142.12(3) 6_455 6 ? Sb1 Ba1 Cd1 86.456(16) 6 6 ? Sb1 Ba1 Cd1 43.956(13) 10_556 6 ? Sb3 Ba1 Cd1 45.035(16) 13_556 6 ? Sb3 Ba1 Cd1 97.52(2) 13_456 6 ? Cd1 Ba1 Cd1 110.908(19) 10_556 6 ? Ba1 Ba1 Cd1 96.136(14) 10_557 6 ? Cd1 Ba1 Cd1 73.714(19) 6_455 6 ? O1 Ba1 Ba2 33.30(10) 9_566 13_556 ? Sb1 Ba1 Ba2 101.64(3) 6_455 13_556 ? Sb1 Ba1 Ba2 59.454(18) 6 13_556 ? Sb1 Ba1 Ba2 149.977(18) 10_556 13_556 ? Sb3 Ba1 Ba2 72.54(2) 13_556 13_556 ? Sb3 Ba1 Ba2 113.48(2) 13_456 13_556 ? Cd1 Ba1 Ba2 89.247(19) 10_556 13_556 ? Ba1 Ba1 Ba2 61.621(12) 10_557 13_556 ? Cd1 Ba1 Ba2 157.64(2) 6_455 13_556 ? Cd1 Ba1 Ba2 108.94(2) 6 13_556 ? O1 Ba1 Ba2 33.30(10) 9_566 15_456 ? Sb1 Ba1 Ba2 59.454(18) 6_455 15_456 ? Sb1 Ba1 Ba2 101.64(3) 6 15_456 ? Sb1 Ba1 Ba2 149.977(18) 10_556 15_456 ? Sb3 Ba1 Ba2 113.48(2) 13_556 15_456 ? Sb3 Ba1 Ba2 72.54(2) 13_456 15_456 ? Cd1 Ba1 Ba2 89.247(19) 10_556 15_456 ? Ba1 Ba1 Ba2 61.621(12) 10_557 15_456 ? Cd1 Ba1 Ba2 108.94(2) 6_455 15_456 ? Cd1 Ba1 Ba2 157.64(2) 6 15_456 ? Ba2 Ba1 Ba2 60.04(4) 13_556 15_456 ? Ba2 Ba2 O1 148.9(3) 3 5_545 ? Ba2 Ba2 O1 24.2(3) 3 5_445 ? O1 Ba2 O1 124.7(6) 5_545 5_445 ? Ba2 Ba2 Sb2 126.16(2) 3 5_545 ? O1 Ba2 Sb2 81.9(3) 5_545 5_545 ? O1 Ba2 Sb2 145.81(18) 5_445 5_545 ? Ba2 Ba2 Sb2 126.16(2) 3 14_546 ? O1 Ba2 Sb2 81.9(3) 5_545 14_546 ? O1 Ba2 Sb2 145.81(18) 5_445 14_546 ? Sb2 Ba2 Sb2 46.17(3) 5_545 14_546 ? Ba2 Ba2 Sb1 84.592(19) 3 10_556 ? O1 Ba2 Sb1 85.22(10) 5_545 10_556 ? O1 Ba2 Sb1 77.53(7) 5_445 10_556 ? Sb2 Ba2 Sb1 130.51(3) 5_545 10_556 ? Sb2 Ba2 Sb1 84.815(18) 14_546 10_556 ? Ba2 Ba2 Sb1 84.592(19) 3 . ? O1 Ba2 Sb1 85.22(10) 5_545 . ? O1 Ba2 Sb1 77.53(7) 5_445 . ? Sb2 Ba2 Sb1 84.816(18) 5_545 . ? Sb2 Ba2 Sb1 130.51(3) 14_546 . ? Sb1 Ba2 Sb1 141.33(4) 10_556 . ? Ba2 Ba2 Sb2 45.462(19) 3 5_445 ? O1 Ba2 Sb2 157.28(13) 5_545 5_445 ? O1 Ba2 Sb2 67.4(2) 5_445 5_445 ? Sb2 Ba2 Sb2 80.70(3) 5_545 5_445 ? Sb2 Ba2 Sb2 96.31(3) 14_546 5_445 ? Sb1 Ba2 Sb2 117.28(3) 10_556 5_445 ? Sb1 Ba2 Sb2 78.755(18) . 5_445 ? Ba2 Ba2 Sb2 45.462(19) 3 14_446 ? O1 Ba2 Sb2 157.28(13) 5_545 14_446 ? O1 Ba2 Sb2 67.4(2) 5_445 14_446 ? Sb2 Ba2 Sb2 96.31(3) 5_545 14_446 ? Sb2 Ba2 Sb2 80.70(3) 14_546 14_446 ? Sb1 Ba2 Sb2 78.754(18) 10_556 14_446 ? Sb1 Ba2 Sb2 117.28(3) . 14_446 ? Sb2 Ba2 Sb2 40.51(2) 5_445 14_446 ? Ba2 Ba2 Ba1 120.026(18) 3 13_556 ? O1 Ba2 Ba1 36.65(18) 5_545 13_556 ? O1 Ba2 Ba1 99.2(2) 5_445 13_556 ? Sb2 Ba2 Ba1 113.69(3) 5_545 13_556 ? Sb2 Ba2 Ba1 91.67(3) 14_546 13_556 ? Sb1 Ba2 Ba1 50.875(15) 10_556 13_556 ? Sb1 Ba2 Ba1 105.43(3) . 13_556 ? Sb2 Ba2 Ba1 165.11(3) 5_445 13_556 ? Sb2 Ba2 Ba1 129.593(16) 14_446 13_556 ? Ba2 Ba2 Ba1 120.026(18) 3 6_554 ? O1 Ba2 Ba1 36.65(18) 5_545 6_554 ? O1 Ba2 Ba1 99.2(2) 5_445 6_554 ? Sb2 Ba2 Ba1 91.67(3) 5_545 6_554 ? Sb2 Ba2 Ba1 113.69(3) 14_546 6_554 ? Sb1 Ba2 Ba1 105.43(3) 10_556 6_554 ? Sb1 Ba2 Ba1 50.875(15) . 6_554 ? Sb2 Ba2 Ba1 129.593(16) 5_445 6_554 ? Sb2 Ba2 Ba1 165.11(3) 14_446 6_554 ? Ba1 Ba2 Ba1 56.76(2) 13_556 6_554 ? Ba2 Ba2 Ba2 179.996(1) 3 3_655 ? O1 Ba2 Ba2 31.1(3) 5_545 3_655 ? O1 Ba2 Ba2 155.9(3) 5_445 3_655 ? Sb2 Ba2 Ba2 53.83(2) 5_545 3_655 ? Sb2 Ba2 Ba2 53.83(2) 14_546 3_655 ? Sb1 Ba2 Ba2 95.409(19) 10_556 3_655 ? Sb1 Ba2 Ba2 95.409(19) . 3_655 ? Sb2 Ba2 Ba2 134.535(19) 5_445 3_655 ? Sb2 Ba2 Ba2 134.535(19) 14_446 3_655 ? Ba1 Ba2 Ba2 59.978(18) 13_556 3_655 ? Ba1 Ba2 Ba2 59.978(18) 6_554 3_655 ? Sb3 Ba3 Sb3 90.12(3) 5_455 5 ? Sb3 Ba3 Sb2 156.117(14) 5_455 14_556 ? Sb3 Ba3 Sb2 85.468(15) 5 14_556 ? Sb3 Ba3 Sb2 156.117(14) 5_455 5 ? Sb3 Ba3 Sb2 85.468(15) 5 5 ? Sb2 Ba3 Sb2 46.84(2) 14_556 5 ? Sb3 Ba3 Sb2 85.468(15) 5_455 5_455 ? Sb3 Ba3 Sb2 156.117(14) 5 5_455 ? Sb2 Ba3 Sb2 107.50(3) 14_556 5_455 ? Sb2 Ba3 Sb2 89.13(2) 5 5_455 ? Sb3 Ba3 Sb2 85.468(15) 5_455 14_456 ? Sb3 Ba3 Sb2 156.117(14) 5 14_456 ? Sb2 Ba3 Sb2 89.13(2) 14_556 14_456 ? Sb2 Ba3 Sb2 107.50(3) 5 14_456 ? Sb2 Ba3 Sb2 46.84(2) 5_455 14_456 ? Sb3 Ba3 Cd1 50.064(14) 5_455 5_455 ? Sb3 Ba3 Cd1 110.01(2) 5 5_455 ? Sb2 Ba3 Cd1 152.41(3) 14_556 5_455 ? Sb2 Ba3 Cd1 109.894(17) 5 5_455 ? Sb2 Ba3 Cd1 50.557(17) 5_455 5_455 ? Sb2 Ba3 Cd1 84.875(15) 14_456 5_455 ? Sb3 Ba3 Cd1 110.01(2) 5_455 14_556 ? Sb3 Ba3 Cd1 50.064(14) 5 14_556 ? Sb2 Ba3 Cd1 50.557(17) 14_556 14_556 ? Sb2 Ba3 Cd1 84.875(15) 5 14_556 ? Sb2 Ba3 Cd1 152.41(3) 5_455 14_556 ? Sb2 Ba3 Cd1 109.894(17) 14_456 14_556 ? Cd1 Ba3 Cd1 155.50(4) 5_455 14_556 ? Sb3 Ba3 Cd1 50.064(14) 5_455 14_456 ? Sb3 Ba3 Cd1 110.01(2) 5 14_456 ? Sb2 Ba3 Cd1 109.894(17) 14_556 14_456 ? Sb2 Ba3 Cd1 152.41(3) 5 14_456 ? Sb2 Ba3 Cd1 84.875(15) 5_455 14_456 ? Sb2 Ba3 Cd1 50.557(17) 14_456 14_456 ? Cd1 Ba3 Cd1 86.76(2) 5_455 14_456 ? Cd1 Ba3 Cd1 88.076(19) 14_556 14_456 ? Sb3 Ba3 Cd1 110.01(2) 5_455 5 ? Sb3 Ba3 Cd1 50.064(14) 5 5 ? Sb2 Ba3 Cd1 84.875(15) 14_556 5 ? Sb2 Ba3 Cd1 50.557(17) 5 5 ? Sb2 Ba3 Cd1 109.894(17) 5_455 5 ? Sb2 Ba3 Cd1 152.41(3) 14_456 5 ? Cd1 Ba3 Cd1 88.076(19) 5_455 5 ? Cd1 Ba3 Cd1 86.76(2) 14_556 5 ? Cd1 Ba3 Cd1 155.50(4) 14_456 5 ? Sb3 Ba3 Ba4 111.982(6) 5_455 2_565 ? Sb3 Ba3 Ba4 111.982(6) 5 2_565 ? Sb2 Ba3 Ba4 49.430(11) 14_556 2_565 ? Sb2 Ba3 Ba4 91.361(19) 5 2_565 ? Sb2 Ba3 Ba4 91.361(18) 5_455 2_565 ? Sb2 Ba3 Ba4 49.430(11) 14_456 2_565 ? Cd1 Ba3 Ba4 134.022(13) 5_455 2_565 ? Cd1 Ba3 Ba4 61.963(13) 14_556 2_565 ? Cd1 Ba3 Ba4 61.963(13) 14_456 2_565 ? Cd1 Ba3 Ba4 134.022(14) 5 2_565 ? Sb3 Ba3 Ba4 111.982(6) 5_455 1_565 ? Sb3 Ba3 Ba4 111.982(6) 5 1_565 ? Sb2 Ba3 Ba4 91.361(18) 14_556 1_565 ? Sb2 Ba3 Ba4 49.430(11) 5 1_565 ? Sb2 Ba3 Ba4 49.430(11) 5_455 1_565 ? Sb2 Ba3 Ba4 91.361(18) 14_456 1_565 ? Cd1 Ba3 Ba4 61.963(13) 5_455 1_565 ? Cd1 Ba3 Ba4 134.022(13) 14_556 1_565 ? Cd1 Ba3 Ba4 134.022(13) 14_456 1_565 ? Cd1 Ba3 Ba4 61.963(13) 5 1_565 ? Ba4 Ba3 Ba4 116.004(19) 2_565 1_565 ? Sb1 Ba4 Sb1 180.0 9 . ? Sb1 Ba4 Sb2 93.096(14) 9 13_455 ? Sb1 Ba4 Sb2 86.904(14) . 13_455 ? Sb1 Ba4 Sb2 86.904(14) 9 5_545 ? Sb1 Ba4 Sb2 93.096(14) . 5_545 ? Sb2 Ba4 Sb2 180.00(3) 13_455 5_545 ? Sb1 Ba4 Sb2 93.096(14) 9 13 ? Sb1 Ba4 Sb2 86.904(14) . 13 ? Sb2 Ba4 Sb2 91.217(18) 13_455 13 ? Sb2 Ba4 Sb2 88.783(18) 5_545 13 ? Sb1 Ba4 Sb2 86.904(14) 9 5_445 ? Sb1 Ba4 Sb2 93.096(14) . 5_445 ? Sb2 Ba4 Sb2 88.783(18) 13_455 5_445 ? Sb2 Ba4 Sb2 91.217(18) 5_545 5_445 ? Sb2 Ba4 Sb2 180.00(3) 13 5_445 ? Sb1 Ba4 Ba2 57.242(18) 9 9 ? Sb1 Ba4 Ba2 122.757(18) . 9 ? Sb2 Ba4 Ba2 52.16(2) 13_455 9 ? Sb2 Ba4 Ba2 127.84(2) 5_545 9 ? Sb2 Ba4 Ba2 60.292(19) 13 9 ? Sb2 Ba4 Ba2 119.708(19) 5_445 9 ? Sb1 Ba4 Ba2 57.242(18) 9 11 ? Sb1 Ba4 Ba2 122.757(18) . 11 ? Sb2 Ba4 Ba2 60.292(19) 13_455 11 ? Sb2 Ba4 Ba2 119.708(19) 5_545 11 ? Sb2 Ba4 Ba2 52.16(2) 13 11 ? Sb2 Ba4 Ba2 127.84(2) 5_445 11 ? Ba2 Ba4 Ba2 9.46(3) 9 11 ? Sb1 Ba4 Ba2 122.758(18) 9 3 ? Sb1 Ba4 Ba2 57.243(18) . 3 ? Sb2 Ba4 Ba2 119.708(19) 13_455 3 ? Sb2 Ba4 Ba2 60.292(19) 5_545 3 ? Sb2 Ba4 Ba2 127.84(2) 13 3 ? Sb2 Ba4 Ba2 52.16(2) 5_445 3 ? Ba2 Ba4 Ba2 170.54(3) 9 3 ? Ba2 Ba4 Ba2 180.00(4) 11 3 ? Sb1 Ba4 Ba2 122.758(18) 9 . ? Sb1 Ba4 Ba2 57.243(18) . . ? Sb2 Ba4 Ba2 127.84(2) 13_455 . ? Sb2 Ba4 Ba2 52.16(2) 5_545 . ? Sb2 Ba4 Ba2 119.707(19) 13 . ? Sb2 Ba4 Ba2 60.293(19) 5_445 . ? Ba2 Ba4 Ba2 180.00(3) 9 . ? Ba2 Ba4 Ba2 170.54(3) 11 . ? Ba2 Ba4 Ba2 9.46(3) 3 . ? Sb1 Ba4 Ba3 119.476(15) 9 9_565 ? Sb1 Ba4 Ba3 60.523(15) . 9_565 ? Sb2 Ba4 Ba3 50.672(11) 13_455 9_565 ? Sb2 Ba4 Ba3 129.328(11) 5_545 9_565 ? Sb2 Ba4 Ba3 50.672(10) 13 9_565 ? Sb2 Ba4 Ba3 129.328(10) 5_445 9_565 ? Ba2 Ba4 Ba3 62.461(18) 9 9_565 ? Ba2 Ba4 Ba3 62.461(18) 11 9_565 ? Ba2 Ba4 Ba3 117.539(18) 3 9_565 ? Ba2 Ba4 Ba3 117.538(18) . 9_565 ? Sb1 Ba4 Ba3 60.524(15) 9 1_545 ? Sb1 Ba4 Ba3 119.477(15) . 1_545 ? Sb2 Ba4 Ba3 129.328(11) 13_455 1_545 ? Sb2 Ba4 Ba3 50.672(11) 5_545 1_545 ? Sb2 Ba4 Ba3 129.328(10) 13 1_545 ? Sb2 Ba4 Ba3 50.672(10) 5_445 1_545 ? Ba2 Ba4 Ba3 117.539(18) 9 1_545 ? Ba2 Ba4 Ba3 117.539(18) 11 1_545 ? Ba2 Ba4 Ba3 62.461(18) 3 1_545 ? Ba2 Ba4 Ba3 62.462(18) . 1_545 ? Ba3 Ba4 Ba3 180.000(18) 9_565 1_545 ? Sb1 Cd1 Sb1 115.94(3) 13_455 13 ? Sb1 Cd1 Sb3 111.15(2) 13_455 . ? Sb1 Cd1 Sb3 111.15(2) 13 . ? Sb1 Cd1 Sb2 106.46(2) 13_455 . ? Sb1 Cd1 Sb2 106.46(2) 13 . ? Sb3 Cd1 Sb2 104.86(3) . . ? Sb1 Cd1 Ba3 165.72(2) 13_455 5_545 ? Sb1 Cd1 Ba3 77.906(14) 13 5_545 ? Sb3 Cd1 Ba3 63.859(19) . 5_545 ? Sb2 Cd1 Ba3 64.150(19) . 5_545 ? Sb1 Cd1 Ba3 77.906(14) 13_455 5_445 ? Sb1 Cd1 Ba3 165.72(2) 13 5_445 ? Sb3 Cd1 Ba3 63.859(19) . 5_445 ? Sb2 Cd1 Ba3 64.150(19) . 5_445 ? Ba3 Cd1 Ba3 88.077(19) 5_545 5_445 ? Sb1 Cd1 Ba1 60.555(18) 13_455 10_556 ? Sb1 Cd1 Ba1 60.555(18) 13 10_556 ? Sb3 Cd1 Ba1 110.80(3) . 10_556 ? Sb2 Cd1 Ba1 144.34(3) . 10_556 ? Ba3 Cd1 Ba1 133.430(14) 5_545 10_556 ? Ba3 Cd1 Ba1 133.430(14) 5_445 10_556 ? Sb1 Cd1 Ba1 57.227(18) 13_455 6_454 ? Sb1 Cd1 Ba1 118.40(3) 13 6_454 ? Sb3 Cd1 Ba1 57.130(18) . 6_454 ? Sb2 Cd1 Ba1 135.029(17) . 6_454 ? Ba3 Cd1 Ba1 120.78(2) 5_545 6_454 ? Ba3 Cd1 Ba1 71.208(17) 5_445 6_454 ? Ba1 Cd1 Ba1 69.093(19) 10_556 6_454 ? Sb1 Cd1 Ba1 118.40(3) 13_455 6_554 ? Sb1 Cd1 Ba1 57.227(18) 13 6_554 ? Sb3 Cd1 Ba1 57.130(18) . 6_554 ? Sb2 Cd1 Ba1 135.029(17) . 6_554 ? Ba3 Cd1 Ba1 71.208(17) 5_545 6_554 ? Ba3 Cd1 Ba1 120.78(2) 5_445 6_554 ? Ba1 Cd1 Ba1 69.093(19) 10_556 6_554 ? Ba1 Cd1 Ba1 73.714(19) 6_454 6_554 ? Ba2 O1 Ba2 117.8(6) 5_455 7 ? Ba2 O1 Ba1 110.06(8) 5_455 9_566 ? Ba2 O1 Ba1 110.06(8) 7 9_566 ? Ba2 O1 Ba1 110.06(8) 5_455 2_564 ? Ba2 O1 Ba1 110.06(8) 7 2_564 ? Ba1 O1 Ba1 96.8(5) 9_566 2_564 ? Ba2 O1 Ba2 6.96(5) 5_455 7_455 ? Ba2 O1 Ba2 124.7(6) 7 7_455 ? Ba1 O1 Ba2 105.76(8) 9_566 7_455 ? Ba1 O1 Ba2 105.76(8) 2_564 7_455 ? Ba2 O1 Ba2 124.7(6) 5_455 5 ? Ba2 O1 Ba2 6.96(5) 7 5 ? Ba1 O1 Ba2 105.76(8) 9_566 5 ? Ba1 O1 Ba2 105.76(8) 2_564 5 ? Ba2 O1 Ba2 131.7(5) 7_455 5 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.622 _refine_diff_density_min -2.485 _refine_diff_density_rms 0.541 # Attachment '- BaCdSbF.cif' data_BaCdSbF #TrackingRef '- BaCdSbF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd Sb, F, Ba' _chemical_formula_sum 'Ba Cd F Sb' _chemical_formula_weight 390.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/nmm _symmetry_space_group_name_Hall -P4a2a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' _cell_length_a 4.5792(9) _cell_length_b 4.5792(9) _cell_length_c 9.740(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 204.24(9) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 185 _cell_measurement_theta_min 2.09 _cell_measurement_theta_max 28.26 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 6.350 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 328 _exptl_absorpt_coefficient_mu 21.055 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4577 _exptl_absorpt_correction_T_max 0.5614 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (360 frames), at \f = 90.00 \% (360 frames), at \f = 180.00 \% (360 frames), and at \f = 270.00 (360 frames). Frame width = 0.50 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 200(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2625 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 28.26 _reflns_number_total 185 _reflns_number_gt 162 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0168P)^2^+0.3375P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 185 _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0251 _refine_ls_R_factor_gt 0.0194 _refine_ls_wR_factor_ref 0.0406 _refine_ls_wR_factor_gt 0.0386 _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_restrained_S_all 1.102 _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 Ba Ba 0.2500 0.2500 0.35865(8) 0.0118(2) Uani 1 8 d S . . Cd Cd 0.2500 0.7500 0.0000 0.0137(2) Uani 1 8 d S . . Sb Sb 0.2500 0.2500 0.81486(9) 0.0115(2) Uani 1 8 d S . . F F 0.2500 0.7500 0.5000 0.0132(16) Uani 1 8 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 0.0111(3) 0.0111(3) 0.0132(4) 0.000 0.000 0.000 Cd 0.0128(3) 0.0128(3) 0.0153(5) 0.000 0.000 0.000 Sb 0.0109(3) 0.0109(3) 0.0126(5) 0.000 0.000 0.000 F 0.013(2) 0.013(2) 0.014(4) 0.000 0.000 0.000 _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 F 2.6717(6) 9_666 ? Ba F 2.6717(6) . ? Ba F 2.6717(6) 9_566 ? Ba F 2.6717(6) 1_545 ? Ba Sb 3.6525(8) 9_556 ? Ba Sb 3.6525(8) 9_666 ? Ba Sb 3.6525(8) 9_566 ? Ba Sb 3.6525(8) 9_656 ? Ba Ba 4.2505(13) 9_666 ? Ba Ba 4.2505(13) 9_656 ? Ba Ba 4.2505(13) 9_566 ? Ba Ba 4.2505(13) 9_556 ? Cd Sb 2.9145(8) 9_666 ? Cd Sb 2.9145(8) 1_554 ? Cd Sb 2.9145(8) 9_566 ? Cd Sb 2.9145(8) 1_564 ? Cd Cd 3.2380(6) 9_565 ? Cd Cd 3.2380(6) 9_675 ? Cd Cd 3.2380(6) 9_665 ? Cd Cd 3.2380(6) 9_575 ? Sb Cd 2.9145(8) 9_666 ? Sb Cd 2.9145(8) 1_556 ? Sb Cd 2.9145(8) 9_566 ? Sb Cd 2.9145(8) 1_546 ? Sb Ba 3.6525(8) 9_556 ? Sb Ba 3.6525(8) 9_666 ? Sb Ba 3.6525(8) 9_656 ? Sb Ba 3.6525(8) 9_566 ? F Ba 2.6717(6) 9_666 ? F Ba 2.6717(6) 9_566 ? F Ba 2.6717(6) 1_565 ? 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 F Ba F 74.599(16) 9_666 . ? F Ba F 117.96(4) 9_666 9_566 ? F Ba F 74.599(16) . 9_566 ? F Ba F 74.599(16) 9_666 1_545 ? F Ba F 117.96(4) . 1_545 ? F Ba F 74.599(16) 9_566 1_545 ? F Ba Sb 140.865(6) 9_666 9_556 ? F Ba Sb 140.865(6) . 9_556 ? F Ba Sb 72.616(18) 9_566 9_556 ? F Ba Sb 72.616(18) 1_545 9_556 ? F Ba Sb 72.616(18) 9_666 9_666 ? F Ba Sb 72.616(18) . 9_666 ? F Ba Sb 140.865(6) 9_566 9_666 ? F Ba Sb 140.865(6) 1_545 9_666 ? Sb Ba Sb 124.88(4) 9_556 9_666 ? F Ba Sb 140.865(6) 9_666 9_566 ? F Ba Sb 72.616(18) . 9_566 ? F Ba Sb 72.616(18) 9_566 9_566 ? F Ba Sb 140.865(6) 1_545 9_566 ? Sb Ba Sb 77.638(16) 9_556 9_566 ? Sb Ba Sb 77.638(16) 9_666 9_566 ? F Ba Sb 72.616(18) 9_666 9_656 ? F Ba Sb 140.865(6) . 9_656 ? F Ba Sb 140.865(6) 9_566 9_656 ? F Ba Sb 72.616(18) 1_545 9_656 ? Sb Ba Sb 77.638(16) 9_556 9_656 ? Sb Ba Sb 77.638(16) 9_666 9_656 ? Sb Ba Sb 124.88(4) 9_566 9_656 ? F Ba Ba 37.300(8) 9_666 9_666 ? F Ba Ba 37.300(8) . 9_666 ? F Ba Ba 97.34(3) 9_566 9_666 ? F Ba Ba 97.34(3) 1_545 9_666 ? Sb Ba Ba 167.18(3) 9_556 9_666 ? Sb Ba Ba 67.94(3) 9_666 9_666 ? Sb Ba Ba 107.442(12) 9_566 9_666 ? Sb Ba Ba 107.442(12) 9_656 9_666 ? F Ba Ba 37.300(8) 9_666 9_656 ? F Ba Ba 97.34(3) . 9_656 ? F Ba Ba 97.34(3) 9_566 9_656 ? F Ba Ba 37.300(8) 1_545 9_656 ? Sb Ba Ba 107.442(12) 9_556 9_656 ? Sb Ba Ba 107.442(13) 9_666 9_656 ? Sb Ba Ba 167.18(3) 9_566 9_656 ? Sb Ba Ba 67.94(3) 9_656 9_656 ? Ba Ba Ba 65.19(2) 9_666 9_656 ? F Ba Ba 97.34(3) 9_666 9_566 ? F Ba Ba 37.300(8) . 9_566 ? F Ba Ba 37.300(8) 9_566 9_566 ? F Ba Ba 97.34(3) 1_545 9_566 ? Sb Ba Ba 107.442(12) 9_556 9_566 ? Sb Ba Ba 107.442(13) 9_666 9_566 ? Sb Ba Ba 67.94(3) 9_566 9_566 ? Sb Ba Ba 167.18(3) 9_656 9_566 ? Ba Ba Ba 65.19(2) 9_666 9_566 ? Ba Ba Ba 99.24(4) 9_656 9_566 ? F Ba Ba 97.34(3) 9_666 9_556 ? F Ba Ba 97.34(3) . 9_556 ? F Ba Ba 37.300(8) 9_566 9_556 ? F Ba Ba 37.300(8) 1_545 9_556 ? Sb Ba Ba 67.94(3) 9_556 9_556 ? Sb Ba Ba 167.18(3) 9_666 9_556 ? Sb Ba Ba 107.442(13) 9_566 9_556 ? Sb Ba Ba 107.442(13) 9_656 9_556 ? Ba Ba Ba 99.24(4) 9_666 9_556 ? Ba Ba Ba 65.19(2) 9_656 9_556 ? Ba Ba Ba 65.19(2) 9_566 9_556 ? Sb Cd Sb 112.510(19) 9_666 1_554 ? Sb Cd Sb 103.55(4) 9_666 9_566 ? Sb Cd Sb 112.510(19) 1_554 9_566 ? Sb Cd Sb 112.510(19) 9_666 1_564 ? Sb Cd Sb 103.55(4) 1_554 1_564 ? Sb Cd Sb 112.510(19) 9_566 1_564 ? Sb Cd Cd 123.745(10) 9_666 9_565 ? Sb Cd Cd 56.255(10) 1_554 9_565 ? Sb Cd Cd 56.255(9) 9_566 9_565 ? Sb Cd Cd 123.745(9) 1_564 9_565 ? Sb Cd Cd 56.255(10) 9_666 9_675 ? Sb Cd Cd 123.745(10) 1_554 9_675 ? Sb Cd Cd 123.745(9) 9_566 9_675 ? Sb Cd Cd 56.255(9) 1_564 9_675 ? Cd Cd Cd 180.0 9_565 9_675 ? Sb Cd Cd 56.255(9) 9_666 9_665 ? Sb Cd Cd 56.255(9) 1_554 9_665 ? Sb Cd Cd 123.745(9) 9_566 9_665 ? Sb Cd Cd 123.745(9) 1_564 9_665 ? Cd Cd Cd 90.0 9_565 9_665 ? Cd Cd Cd 90.0 9_675 9_665 ? Sb Cd Cd 123.745(9) 9_666 9_575 ? Sb Cd Cd 123.745(9) 1_554 9_575 ? Sb Cd Cd 56.255(9) 9_566 9_575 ? Sb Cd Cd 56.255(9) 1_564 9_575 ? Cd Cd Cd 90.0 9_565 9_575 ? Cd Cd Cd 90.0 9_675 9_575 ? Cd Cd Cd 180.0 9_665 9_575 ? Cd Sb Cd 67.490(19) 9_666 1_556 ? Cd Sb Cd 103.55(4) 9_666 9_566 ? Cd Sb Cd 67.490(19) 1_556 9_566 ? Cd Sb Cd 67.490(19) 9_666 1_546 ? Cd Sb Cd 103.55(4) 1_556 1_546 ? Cd Sb Cd 67.490(19) 9_566 1_546 ? Cd Sb Ba 141.146(9) 9_666 9_556 ? Cd Sb Ba 141.146(9) 1_556 9_556 ? Cd Sb Ba 78.10(2) 9_566 9_556 ? Cd Sb Ba 78.10(2) 1_546 9_556 ? Cd Sb Ba 78.10(2) 9_666 9_666 ? Cd Sb Ba 78.10(2) 1_556 9_666 ? Cd Sb Ba 141.146(9) 9_566 9_666 ? Cd Sb Ba 141.146(9) 1_546 9_666 ? Ba Sb Ba 124.88(4) 9_556 9_666 ? Cd Sb Ba 78.10(2) 9_666 9_656 ? Cd Sb Ba 141.146(9) 1_556 9_656 ? Cd Sb Ba 141.146(9) 9_566 9_656 ? Cd Sb Ba 78.10(2) 1_546 9_656 ? Ba Sb Ba 77.638(16) 9_556 9_656 ? Ba Sb Ba 77.638(16) 9_666 9_656 ? Cd Sb Ba 141.146(9) 9_666 9_566 ? Cd Sb Ba 78.10(2) 1_556 9_566 ? Cd Sb Ba 78.10(2) 9_566 9_566 ? Cd Sb Ba 141.146(9) 1_546 9_566 ? Ba Sb Ba 77.638(16) 9_556 9_566 ? Ba Sb Ba 77.638(16) 9_666 9_566 ? Ba Sb Ba 124.88(4) 9_656 9_566 ? Ba F Ba 117.96(4) 9_666 9_566 ? Ba F Ba 105.400(16) 9_666 1_565 ? Ba F Ba 105.400(16) 9_566 1_565 ? Ba F Ba 105.400(16) 9_666 . ? Ba F Ba 105.400(16) 9_566 . ? Ba F Ba 117.96(4) 1_565 . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.874 _refine_diff_density_min -1.407 _refine_diff_density_rms 0.245 # Attachment '- Eu5Cd2Sb5F.cif' data_Eu5Cd2Sb5F #TrackingRef '- Eu5Cd2Sb5F.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd2 Eu5 F Sb5' _chemical_formula_sum 'Cd2 Eu5 F Sb5' _chemical_formula_weight 1612.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Cmcm _symmetry_space_group_name_Hall -C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.7092(18) _cell_length_b 21.919(9) _cell_length_c 14.617(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1508.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1095 _cell_measurement_theta_min 1.86 _cell_measurement_theta_max 28.33 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 7.098 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2700 _exptl_absorpt_coefficient_mu 31.949 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2773 _exptl_absorpt_correction_T_max 0.3844 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (450 frames), at \f = 90.00 \% (450 frames), at \f = 180.00 \% (450 frames), and at \f = 270.00 (450 frames). Frame width = 0.40 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9911 _diffrn_reflns_av_R_equivalents 0.0491 _diffrn_reflns_av_sigmaI/netI 0.0258 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 28.33 _reflns_number_total 1095 _reflns_number_gt 970 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0152P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000222(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1095 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0202 _refine_ls_wR_factor_ref 0.0381 _refine_ls_wR_factor_gt 0.0366 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.002 _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 Sb1 Sb 0.0000 0.14957(2) 0.02057(3) 0.00803(12) Uani 1 2 d S . . Sb2 Sb 0.0000 0.49537(2) 0.15371(3) 0.00850(11) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29303(3) 0.2500 0.00779(15) Uani 1 4 d S . . Cd1 Cd 0.0000 0.36823(3) 0.08516(4) 0.00956(13) Uani 1 2 d S . . Eu1 Eu 0.0000 0.270664(17) 0.61946(3) 0.00831(10) Uani 1 2 d S . . Eu2 Eu 0.0000 0.10030(3) 0.2500 0.01008(13) Uani 1 4 d S . . Eu3 Eu 0.0000 0.90284(2) 0.2500 0.00865(12) Uani 1 4 d S . . Eu4 Eu 0.0000 0.0000 0.0000 0.00849(12) Uani 1 4 d S . . F1 F 0.0000 0.6543(3) 0.2500 0.0118(13) Uani 1 4 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 Sb1 0.0066(2) 0.0079(3) 0.0096(3) -0.00037(19) 0.000 0.000 Sb2 0.0078(2) 0.0096(3) 0.0081(2) 0.0003(2) 0.000 0.000 Sb3 0.0068(3) 0.0083(4) 0.0083(4) 0.000 0.000 0.000 Cd1 0.0080(3) 0.0115(3) 0.0093(3) -0.0008(2) 0.000 0.000 Eu1 0.00767(18) 0.00869(19) 0.00858(19) 0.00040(15) 0.000 0.000 Eu2 0.0102(3) 0.0099(3) 0.0102(3) 0.000 0.000 0.000 Eu3 0.0063(3) 0.0083(3) 0.0113(3) 0.000 0.000 0.000 Eu4 0.0085(3) 0.0088(3) 0.0082(3) 0.0003(2) 0.000 0.000 F1 0.015(3) 0.007(3) 0.013(3) 0.000 0.000 0.000 _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 Sb1 Cd1 2.8434(9) 13_455 ? Sb1 Cd1 2.8434(9) 13 ? Sb1 Eu1 3.2697(9) 6_554 ? Sb1 Eu1 3.2697(9) 6_454 ? Sb1 Eu4 3.2923(14) . ? Sb1 Eu1 3.3517(11) 10_556 ? Sb1 Eu2 3.5232(14) . ? Sb2 Sb2 2.8149(15) 10_556 ? Sb2 Cd1 2.9614(13) . ? Sb2 Eu4 3.2561(10) 5_455 ? Sb2 Eu4 3.2561(10) 5 ? Sb2 Eu3 3.4115(9) 5_445 ? Sb2 Eu3 3.4115(9) 5_545 ? Sb2 Eu2 3.5799(10) 5 ? Sb2 Eu2 3.5799(10) 5_455 ? Sb3 Cd1 2.9192(11) . ? Sb3 Cd1 2.9193(11) 10_556 ? Sb3 Eu1 3.3368(9) 6_454 ? Sb3 Eu1 3.3368(9) 13_556 ? Sb3 Eu1 3.3368(9) 13_456 ? Sb3 Eu1 3.3368(9) 6_554 ? Sb3 Eu3 3.3671(11) 5_545 ? Sb3 Eu3 3.3671(11) 5_445 ? Cd1 Sb1 2.8434(9) 13_455 ? Cd1 Sb1 2.8434(9) 13 ? Cd1 Eu3 3.4532(10) 5_545 ? Cd1 Eu3 3.4532(10) 5_445 ? Cd1 Eu1 3.6769(13) 10_556 ? Cd1 Eu1 3.8812(12) 6_454 ? Cd1 Eu1 3.8812(12) 6_554 ? Cd1 Eu4 3.9289(11) 5 ? Cd1 Eu4 3.9289(11) 5_455 ? Eu1 F1 2.519(4) 9_566 ? Eu1 Sb1 3.2696(9) 6 ? Eu1 Sb1 3.2696(9) 6_455 ? Eu1 Sb3 3.3369(9) 13_556 ? Eu1 Sb3 3.3369(9) 13_456 ? Eu1 Sb1 3.3517(11) 10_556 ? Eu1 Cd1 3.6768(13) 10_556 ? Eu1 Eu1 3.8162(17) 10_557 ? Eu1 Cd1 3.8813(12) 6_455 ? Eu1 Cd1 3.8813(12) 6 ? Eu1 Eu2 4.1454(11) 13_556 ? Eu1 Eu2 4.1454(11) 13_456 ? Eu2 F1 2.635(3) 5_545 ? Eu2 F1 2.635(3) 5_445 ? Eu2 Sb1 3.5232(14) 10_556 ? Eu2 Sb2 3.5799(10) 5_445 ? Eu2 Sb2 3.5799(10) 14_446 ? Eu2 Sb2 3.5799(10) 5_545 ? Eu2 Sb2 3.5799(10) 14_546 ? Eu2 Eu1 4.1455(11) 13_556 ? Eu2 Eu1 4.1455(11) 13_456 ? Eu2 Eu1 4.1455(11) 6_554 ? Eu2 Eu1 4.1455(11) 6_454 ? Eu3 Sb3 3.3671(11) 5_455 ? Eu3 Sb3 3.3671(11) 5 ? Eu3 Sb2 3.4115(9) 14_556 ? Eu3 Sb2 3.4115(9) 5 ? Eu3 Sb2 3.4115(9) 14_456 ? Eu3 Sb2 3.4115(9) 5_455 ? Eu3 Cd1 3.4533(10) 5_455 ? Eu3 Cd1 3.4533(10) 14_556 ? Eu3 Cd1 3.4533(10) 5 ? Eu3 Cd1 3.4533(10) 14_456 ? Eu3 Eu4 4.2295(13) 2_565 ? Eu3 Eu4 4.2295(13) 1_565 ? Eu4 Sb2 3.2561(10) 13_455 ? Eu4 Sb2 3.2561(10) 5_545 ? Eu4 Sb2 3.2561(10) 13 ? Eu4 Sb2 3.2561(10) 5_445 ? Eu4 Sb1 3.2923(14) 9 ? Eu4 Cd1 3.9288(11) 13 ? Eu4 Cd1 3.9288(11) 5_445 ? Eu4 Cd1 3.9288(11) 13_455 ? Eu4 Cd1 3.9288(11) 5_545 ? Eu4 Eu3 4.2295(13) 9_565 ? Eu4 Eu3 4.2295(13) 1_545 ? F1 Eu1 2.519(4) 9_566 ? F1 Eu1 2.519(4) 2_564 ? F1 Eu2 2.635(3) 5_455 ? F1 Eu2 2.635(3) 5 ? 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 Cd1 Sb1 Cd1 111.81(4) 13_455 13 ? Cd1 Sb1 Eu1 155.51(2) 13_455 6_554 ? Cd1 Sb1 Eu1 73.58(3) 13 6_554 ? Cd1 Sb1 Eu1 73.58(3) 13_455 6_454 ? Cd1 Sb1 Eu1 155.51(2) 13 6_454 ? Eu1 Sb1 Eu1 92.13(3) 6_554 6_454 ? Cd1 Sb1 Eu4 79.262(16) 13_455 . ? Cd1 Sb1 Eu4 79.262(16) 13 . ? Eu1 Sb1 Eu4 124.952(17) 6_554 . ? Eu1 Sb1 Eu4 124.952(16) 6_454 . ? Cd1 Sb1 Eu1 77.10(2) 13_455 10_556 ? Cd1 Sb1 Eu1 77.10(2) 13 10_556 ? Eu1 Sb1 Eu1 81.17(3) 6_554 10_556 ? Eu1 Sb1 Eu1 81.17(3) 6_454 10_556 ? Eu4 Sb1 Eu1 137.12(3) . 10_556 ? Cd1 Sb1 Eu2 118.38(2) 13_455 . ? Cd1 Sb1 Eu2 118.38(2) 13 . ? Eu1 Sb1 Eu2 75.11(2) 6_554 . ? Eu1 Sb1 Eu2 75.11(2) 6_454 . ? Eu4 Sb1 Eu2 77.388(19) . . ? Eu1 Sb1 Eu2 145.49(2) 10_556 . ? Sb2 Sb2 Cd1 109.775(18) 10_556 . ? Sb2 Sb2 Eu4 133.631(17) 10_556 5_455 ? Cd1 Sb2 Eu4 78.222(16) . 5_455 ? Sb2 Sb2 Eu4 133.631(17) 10_556 5 ? Cd1 Sb2 Eu4 78.222(16) . 5 ? Eu4 Sb2 Eu4 92.63(3) 5_455 5 ? Sb2 Sb2 Eu3 65.635(13) 10_556 5_445 ? Cd1 Sb2 Eu3 65.17(2) . 5_445 ? Eu4 Sb2 Eu3 78.70(2) 5_455 5_445 ? Eu4 Sb2 Eu3 143.35(2) 5 5_445 ? Sb2 Sb2 Eu3 65.635(13) 10_556 5_545 ? Cd1 Sb2 Eu3 65.17(2) . 5_545 ? Eu4 Sb2 Eu3 143.35(2) 5_455 5_545 ? Eu4 Sb2 Eu3 78.70(2) 5 5_545 ? Eu3 Sb2 Eu3 87.29(3) 5_445 5_545 ? Sb2 Sb2 Eu2 66.849(13) 10_556 5 ? Cd1 Sb2 Eu2 137.530(17) . 5 ? Eu4 Sb2 Eu2 136.63(2) 5_455 5 ? Eu4 Sb2 Eu2 77.03(2) 5 5 ? Eu3 Sb2 Eu2 132.36(3) 5_445 5 ? Eu3 Sb2 Eu2 76.46(3) 5_545 5 ? Sb2 Sb2 Eu2 66.849(13) 10_556 5_455 ? Cd1 Sb2 Eu2 137.530(17) . 5_455 ? Eu4 Sb2 Eu2 77.03(2) 5_455 5_455 ? Eu4 Sb2 Eu2 136.63(2) 5 5_455 ? Eu3 Sb2 Eu2 76.46(3) 5_445 5_455 ? Eu3 Sb2 Eu2 132.36(3) 5_545 5_455 ? Eu2 Sb2 Eu2 82.25(3) 5 5_455 ? Cd1 Sb3 Cd1 111.25(4) . 10_556 ? Cd1 Sb3 Eu1 76.37(2) . 6_454 ? Cd1 Sb3 Eu1 135.089(15) 10_556 6_454 ? Cd1 Sb3 Eu1 135.089(15) . 13_556 ? Cd1 Sb3 Eu1 76.37(2) 10_556 13_556 ? Eu1 Sb3 Eu1 130.53(3) 6_454 13_556 ? Cd1 Sb3 Eu1 135.089(15) . 13_456 ? Cd1 Sb3 Eu1 76.37(2) 10_556 13_456 ? Eu1 Sb3 Eu1 69.76(3) 6_454 13_456 ? Eu1 Sb3 Eu1 89.76(3) 13_556 13_456 ? Cd1 Sb3 Eu1 76.37(2) . 6_554 ? Cd1 Sb3 Eu1 135.089(15) 10_556 6_554 ? Eu1 Sb3 Eu1 89.76(3) 6_454 6_554 ? Eu1 Sb3 Eu1 69.76(3) 13_556 6_554 ? Eu1 Sb3 Eu1 130.53(3) 13_456 6_554 ? Cd1 Sb3 Eu3 66.196(19) . 5_545 ? Cd1 Sb3 Eu3 66.196(19) 10_556 5_545 ? Eu1 Sb3 Eu3 142.425(17) 6_454 5_545 ? Eu1 Sb3 Eu3 78.79(3) 13_556 5_545 ? Eu1 Sb3 Eu3 142.425(18) 13_456 5_545 ? Eu1 Sb3 Eu3 78.79(3) 6_554 5_545 ? Cd1 Sb3 Eu3 66.196(19) . 5_445 ? Cd1 Sb3 Eu3 66.196(19) 10_556 5_445 ? Eu1 Sb3 Eu3 78.79(3) 6_454 5_445 ? Eu1 Sb3 Eu3 142.425(18) 13_556 5_445 ? Eu1 Sb3 Eu3 78.79(3) 13_456 5_445 ? Eu1 Sb3 Eu3 142.425(18) 6_554 5_445 ? Eu3 Sb3 Eu3 88.74(4) 5_545 5_445 ? Sb1 Cd1 Sb1 111.81(4) 13_455 13 ? Sb1 Cd1 Sb3 111.78(2) 13_455 . ? Sb1 Cd1 Sb3 111.78(2) 13 . ? Sb1 Cd1 Sb2 108.244(19) 13_455 . ? Sb1 Cd1 Sb2 108.243(19) 13 . ? Sb3 Cd1 Sb2 104.60(3) . . ? Sb1 Cd1 Eu3 166.912(18) 13_455 5_545 ? Sb1 Cd1 Eu3 81.07(3) 13 5_545 ? Sb3 Cd1 Eu3 63.14(2) . 5_545 ? Sb2 Cd1 Eu3 63.719(16) . 5_545 ? Sb1 Cd1 Eu3 81.07(3) 13_455 5_445 ? Sb1 Cd1 Eu3 166.912(18) 13 5_445 ? Sb3 Cd1 Eu3 63.14(2) . 5_445 ? Sb2 Cd1 Eu3 63.719(16) . 5_445 ? Eu3 Cd1 Eu3 85.98(3) 5_545 5_445 ? Sb1 Cd1 Eu1 58.536(19) 13_455 10_556 ? Sb1 Cd1 Eu1 58.536(19) 13 10_556 ? Sb3 Cd1 Eu1 110.06(4) . 10_556 ? Sb2 Cd1 Eu1 145.34(2) . 10_556 ? Eu3 Cd1 Eu1 134.053(18) 5_545 10_556 ? Eu3 Cd1 Eu1 134.053(18) 5_445 10_556 ? Sb1 Cd1 Eu1 57.328(19) 13_455 6_454 ? Sb1 Cd1 Eu1 117.70(3) 13 6_454 ? Sb3 Cd1 Eu1 56.668(17) . 6_454 ? Sb2 Cd1 Eu1 133.98(2) . 6_454 ? Eu3 Cd1 Eu1 119.73(2) 5_545 6_454 ? Eu3 Cd1 Eu1 70.64(2) 5_445 6_454 ? Eu1 Cd1 Eu1 69.44(2) 10_556 6_454 ? Sb1 Cd1 Eu1 117.70(3) 13_455 6_554 ? Sb1 Cd1 Eu1 57.328(19) 13 6_554 ? Sb3 Cd1 Eu1 56.668(17) . 6_554 ? Sb2 Cd1 Eu1 133.98(2) . 6_554 ? Eu3 Cd1 Eu1 70.64(2) 5_545 6_554 ? Eu3 Cd1 Eu1 119.73(2) 5_445 6_554 ? Eu1 Cd1 Eu1 69.44(2) 10_556 6_554 ? Eu1 Cd1 Eu1 74.70(3) 6_454 6_554 ? Sb1 Cd1 Eu4 115.15(3) 13_455 5 ? Sb1 Cd1 Eu4 55.42(2) 13 5 ? Sb3 Cd1 Eu4 132.577(17) . 5 ? Sb2 Cd1 Eu4 54.23(2) . 5 ? Eu3 Cd1 Eu4 69.57(2) 5_545 5 ? Eu3 Cd1 Eu4 117.92(3) 5_445 5 ? Eu1 Cd1 Eu4 99.78(2) 10_556 5 ? Eu1 Cd1 Eu4 168.857(18) 6_454 5 ? Eu1 Cd1 Eu4 104.71(3) 6_554 5 ? Sb1 Cd1 Eu4 55.42(2) 13_455 5_455 ? Sb1 Cd1 Eu4 115.15(3) 13 5_455 ? Sb3 Cd1 Eu4 132.577(17) . 5_455 ? Sb2 Cd1 Eu4 54.23(2) . 5_455 ? Eu3 Cd1 Eu4 117.92(3) 5_545 5_455 ? Eu3 Cd1 Eu4 69.57(2) 5_445 5_455 ? Eu1 Cd1 Eu4 99.78(3) 10_556 5_455 ? Eu1 Cd1 Eu4 104.71(3) 6_454 5_455 ? Eu1 Cd1 Eu4 168.857(18) 6_554 5_455 ? Eu4 Cd1 Eu4 73.64(3) 5 5_455 ? F1 Eu1 Sb1 89.18(8) 9_566 6 ? F1 Eu1 Sb1 89.18(8) 9_566 6_455 ? Sb1 Eu1 Sb1 92.13(3) 6 6_455 ? F1 Eu1 Sb3 80.80(8) 9_566 13_556 ? Sb1 Eu1 Sb3 88.19(3) 6 13_556 ? Sb1 Eu1 Sb3 169.970(18) 6_455 13_556 ? F1 Eu1 Sb3 80.80(8) 9_566 13_456 ? Sb1 Eu1 Sb3 169.970(18) 6 13_456 ? Sb1 Eu1 Sb3 88.19(3) 6_455 13_456 ? Sb3 Eu1 Sb3 89.76(3) 13_556 13_456 ? F1 Eu1 Sb1 168.40(10) 9_566 10_556 ? Sb1 Eu1 Sb1 98.83(3) 6 10_556 ? Sb1 Eu1 Sb1 98.83(3) 6_455 10_556 ? Sb3 Eu1 Sb1 91.02(3) 13_556 10_556 ? Sb3 Eu1 Sb1 91.02(3) 13_456 10_556 ? F1 Eu1 Cd1 103.67(11) 9_566 10_556 ? Sb1 Eu1 Cd1 47.884(15) 6 10_556 ? Sb1 Eu1 Cd1 47.884(15) 6_455 10_556 ? Sb3 Eu1 Cd1 135.116(15) 13_556 10_556 ? Sb3 Eu1 Cd1 135.116(15) 13_456 10_556 ? Sb1 Eu1 Cd1 87.93(3) 10_556 10_556 ? F1 Eu1 Eu1 40.76(10) 9_566 10_557 ? Sb1 Eu1 Eu1 116.238(15) 6 10_557 ? Sb1 Eu1 Eu1 116.238(15) 6_455 10_557 ? Sb3 Eu1 Eu1 55.122(15) 13_556 10_557 ? Sb3 Eu1 Eu1 55.122(15) 13_456 10_557 ? Sb1 Eu1 Eu1 127.636(19) 10_556 10_557 ? Cd1 Eu1 Eu1 144.434(19) 10_556 10_557 ? F1 Eu1 Cd1 127.59(7) 9_566 6_455 ? Sb1 Eu1 Cd1 143.06(2) 6 6_455 ? Sb1 Eu1 Cd1 85.73(3) 6_455 6_455 ? Sb3 Eu1 Cd1 100.00(3) 13_556 6_455 ? Sb3 Eu1 Cd1 46.965(19) 13_456 6_455 ? Sb1 Eu1 Cd1 45.570(17) 10_556 6_455 ? Cd1 Eu1 Cd1 110.56(2) 10_556 6_455 ? Eu1 Eu1 Cd1 97.420(10) 10_557 6_455 ? F1 Eu1 Cd1 127.59(7) 9_566 6 ? Sb1 Eu1 Cd1 85.73(3) 6 6 ? Sb1 Eu1 Cd1 143.06(2) 6_455 6 ? Sb3 Eu1 Cd1 46.965(19) 13_556 6 ? Sb3 Eu1 Cd1 100.00(3) 13_456 6 ? Sb1 Eu1 Cd1 45.570(17) 10_556 6 ? Cd1 Eu1 Cd1 110.56(2) 10_556 6 ? Eu1 Eu1 Cd1 97.420(10) 10_557 6 ? Cd1 Eu1 Cd1 74.70(3) 6_455 6 ? F1 Eu1 Eu2 37.43(4) 9_566 13_556 ? Sb1 Eu1 Eu2 55.22(2) 6 13_556 ? Sb1 Eu1 Eu2 104.34(3) 6_455 13_556 ? Sb3 Eu1 Eu2 67.76(3) 13_556 13_556 ? Sb3 Eu1 Eu2 115.03(3) 13_456 13_556 ? Sb1 Eu1 Eu2 145.223(13) 10_556 13_556 ? Cd1 Eu1 Eu2 88.71(3) 10_556 13_556 ? Eu1 Eu1 Eu2 62.595(13) 10_557 13_556 ? Cd1 Eu1 Eu2 159.920(16) 6_455 13_556 ? Cd1 Eu1 Eu2 104.48(3) 6 13_556 ? F1 Eu1 Eu2 37.43(4) 9_566 13_456 ? Sb1 Eu1 Eu2 104.34(3) 6 13_456 ? Sb1 Eu1 Eu2 55.22(2) 6_455 13_456 ? Sb3 Eu1 Eu2 115.03(3) 13_556 13_456 ? Sb3 Eu1 Eu2 67.76(3) 13_456 13_456 ? Sb1 Eu1 Eu2 145.223(14) 10_556 13_456 ? Cd1 Eu1 Eu2 88.71(3) 10_556 13_456 ? Eu1 Eu1 Eu2 62.595(13) 10_557 13_456 ? Cd1 Eu1 Eu2 104.48(3) 6_455 13_456 ? Cd1 Eu1 Eu2 159.920(16) 6 13_456 ? Eu2 Eu1 Eu2 69.22(3) 13_556 13_456 ? F1 Eu2 F1 126.6(2) 5_545 5_445 ? F1 Eu2 Sb1 82.09(3) 5_545 10_556 ? F1 Eu2 Sb1 82.09(3) 5_445 10_556 ? F1 Eu2 Sb1 82.09(3) 5_545 . ? F1 Eu2 Sb1 82.09(3) 5_445 . ? Sb1 Eu2 Sb1 144.30(3) 10_556 . ? F1 Eu2 Sb2 151.19(7) 5_545 5_445 ? F1 Eu2 Sb2 72.60(11) 5_445 5_445 ? Sb1 Eu2 Sb2 124.833(13) 10_556 5_445 ? Sb1 Eu2 Sb2 79.79(2) . 5_445 ? F1 Eu2 Sb2 151.19(7) 5_545 14_446 ? F1 Eu2 Sb2 72.60(11) 5_445 14_446 ? Sb1 Eu2 Sb2 79.79(2) 10_556 14_446 ? Sb1 Eu2 Sb2 124.833(13) . 14_446 ? Sb2 Eu2 Sb2 46.30(3) 5_445 14_446 ? F1 Eu2 Sb2 72.60(11) 5_545 5_545 ? F1 Eu2 Sb2 151.19(7) 5_445 5_545 ? Sb1 Eu2 Sb2 124.833(13) 10_556 5_545 ? Sb1 Eu2 Sb2 79.79(2) . 5_545 ? Sb2 Eu2 Sb2 82.25(3) 5_445 5_545 ? Sb2 Eu2 Sb2 100.04(3) 14_446 5_545 ? F1 Eu2 Sb2 72.60(11) 5_545 14_546 ? F1 Eu2 Sb2 151.19(7) 5_445 14_546 ? Sb1 Eu2 Sb2 79.79(2) 10_556 14_546 ? Sb1 Eu2 Sb2 124.833(13) . 14_546 ? Sb2 Eu2 Sb2 100.04(3) 5_445 14_546 ? Sb2 Eu2 Sb2 82.25(3) 14_446 14_546 ? Sb2 Eu2 Sb2 46.30(3) 5_545 14_546 ? F1 Eu2 Eu1 35.52(7) 5_545 13_556 ? F1 Eu2 Eu1 101.60(11) 5_445 13_556 ? Sb1 Eu2 Eu1 49.664(12) 10_556 13_556 ? Sb1 Eu2 Eu1 103.24(2) . 13_556 ? Sb2 Eu2 Eu1 173.182(9) 5_445 13_556 ? Sb2 Eu2 Eu1 129.12(2) 14_446 13_556 ? Sb2 Eu2 Eu1 104.23(3) 5_545 13_556 ? Sb2 Eu2 Eu1 83.33(3) 14_546 13_556 ? F1 Eu2 Eu1 101.60(11) 5_545 13_456 ? F1 Eu2 Eu1 35.52(7) 5_445 13_456 ? Sb1 Eu2 Eu1 49.664(12) 10_556 13_456 ? Sb1 Eu2 Eu1 103.24(2) . 13_456 ? Sb2 Eu2 Eu1 104.23(3) 5_445 13_456 ? Sb2 Eu2 Eu1 83.33(3) 14_446 13_456 ? Sb2 Eu2 Eu1 173.182(9) 5_545 13_456 ? Sb2 Eu2 Eu1 129.12(2) 14_546 13_456 ? Eu1 Eu2 Eu1 69.22(3) 13_556 13_456 ? F1 Eu2 Eu1 35.52(7) 5_545 6_554 ? F1 Eu2 Eu1 101.60(11) 5_445 6_554 ? Sb1 Eu2 Eu1 103.24(2) 10_556 6_554 ? Sb1 Eu2 Eu1 49.664(11) . 6_554 ? Sb2 Eu2 Eu1 129.12(2) 5_445 6_554 ? Sb2 Eu2 Eu1 173.182(9) 14_446 6_554 ? Sb2 Eu2 Eu1 83.33(3) 5_545 6_554 ? Sb2 Eu2 Eu1 104.23(3) 14_546 6_554 ? Eu1 Eu2 Eu1 54.81(3) 13_556 6_554 ? Eu1 Eu2 Eu1 93.95(3) 13_456 6_554 ? F1 Eu2 Eu1 101.60(11) 5_545 6_454 ? F1 Eu2 Eu1 35.52(7) 5_445 6_454 ? Sb1 Eu2 Eu1 103.24(2) 10_556 6_454 ? Sb1 Eu2 Eu1 49.664(11) . 6_454 ? Sb2 Eu2 Eu1 83.33(3) 5_445 6_454 ? Sb2 Eu2 Eu1 104.23(3) 14_446 6_454 ? Sb2 Eu2 Eu1 129.12(2) 5_545 6_454 ? Sb2 Eu2 Eu1 173.182(9) 14_546 6_454 ? Eu1 Eu2 Eu1 93.95(3) 13_556 6_454 ? Eu1 Eu2 Eu1 54.81(3) 13_456 6_454 ? Eu1 Eu2 Eu1 69.22(3) 6_554 6_454 ? Sb3 Eu3 Sb3 88.74(4) 5_455 5 ? Sb3 Eu3 Sb2 155.178(14) 5_455 14_556 ? Sb3 Eu3 Sb2 86.69(3) 5 14_556 ? Sb3 Eu3 Sb2 155.178(14) 5_455 5 ? Sb3 Eu3 Sb2 86.69(3) 5 5 ? Sb2 Eu3 Sb2 48.73(3) 14_556 5 ? Sb3 Eu3 Sb2 86.69(3) 5_455 14_456 ? Sb3 Eu3 Sb2 155.178(14) 5 14_456 ? Sb2 Eu3 Sb2 87.29(3) 14_556 14_456 ? Sb2 Eu3 Sb2 107.05(3) 5 14_456 ? Sb3 Eu3 Sb2 86.69(3) 5_455 5_455 ? Sb3 Eu3 Sb2 155.178(14) 5 5_455 ? Sb2 Eu3 Sb2 107.05(3) 14_556 5_455 ? Sb2 Eu3 Sb2 87.29(3) 5 5_455 ? Sb2 Eu3 Sb2 48.73(3) 14_456 5_455 ? Sb3 Eu3 Cd1 50.665(17) 5_455 5_455 ? Sb3 Eu3 Cd1 108.65(2) 5 5_455 ? Sb2 Eu3 Cd1 152.76(2) 14_556 5_455 ? Sb2 Eu3 Cd1 108.26(3) 5 5_455 ? Sb2 Eu3 Cd1 87.01(3) 14_456 5_455 ? Sb2 Eu3 Cd1 51.11(2) 5_455 5_455 ? Sb3 Eu3 Cd1 108.65(3) 5_455 14_556 ? Sb3 Eu3 Cd1 50.665(17) 5 14_556 ? Sb2 Eu3 Cd1 51.11(2) 14_556 14_556 ? Sb2 Eu3 Cd1 87.01(3) 5 14_556 ? Sb2 Eu3 Cd1 108.26(3) 14_456 14_556 ? Sb2 Eu3 Cd1 152.76(2) 5_455 14_556 ? Cd1 Eu3 Cd1 154.62(3) 5_455 14_556 ? Sb3 Eu3 Cd1 108.65(2) 5_455 5 ? Sb3 Eu3 Cd1 50.665(17) 5 5 ? Sb2 Eu3 Cd1 87.01(3) 14_556 5 ? Sb2 Eu3 Cd1 51.11(2) 5 5 ? Sb2 Eu3 Cd1 152.76(2) 14_456 5 ? Sb2 Eu3 Cd1 108.26(3) 5_455 5 ? Cd1 Eu3 Cd1 85.98(3) 5_455 5 ? Cd1 Eu3 Cd1 88.49(3) 14_556 5 ? Sb3 Eu3 Cd1 50.665(17) 5_455 14_456 ? Sb3 Eu3 Cd1 108.65(2) 5 14_456 ? Sb2 Eu3 Cd1 108.26(3) 14_556 14_456 ? Sb2 Eu3 Cd1 152.76(2) 5 14_456 ? Sb2 Eu3 Cd1 51.11(2) 14_456 14_456 ? Sb2 Eu3 Cd1 87.01(3) 5_455 14_456 ? Cd1 Eu3 Cd1 88.49(3) 5_455 14_456 ? Cd1 Eu3 Cd1 85.98(3) 14_556 14_456 ? Cd1 Eu3 Cd1 154.62(3) 5 14_456 ? Sb3 Eu3 Eu4 111.096(13) 5_455 2_565 ? Sb3 Eu3 Eu4 111.096(13) 5 2_565 ? Sb2 Eu3 Eu4 49.020(14) 14_556 2_565 ? Sb2 Eu3 Eu4 93.27(2) 5 2_565 ? Sb2 Eu3 Eu4 49.020(14) 14_456 2_565 ? Sb2 Eu3 Eu4 93.27(2) 5_455 2_565 ? Cd1 Eu3 Eu4 135.515(17) 5_455 2_565 ? Cd1 Eu3 Eu4 60.51(2) 14_556 2_565 ? Cd1 Eu3 Eu4 135.515(18) 5 2_565 ? Cd1 Eu3 Eu4 60.51(2) 14_456 2_565 ? Sb3 Eu3 Eu4 111.096(13) 5_455 1_565 ? Sb3 Eu3 Eu4 111.096(13) 5 1_565 ? Sb2 Eu3 Eu4 93.27(2) 14_556 1_565 ? Sb2 Eu3 Eu4 49.020(13) 5 1_565 ? Sb2 Eu3 Eu4 93.27(2) 14_456 1_565 ? Sb2 Eu3 Eu4 49.020(14) 5_455 1_565 ? Cd1 Eu3 Eu4 60.51(2) 5_455 1_565 ? Cd1 Eu3 Eu4 135.515(17) 14_556 1_565 ? Cd1 Eu3 Eu4 60.51(2) 5 1_565 ? Cd1 Eu3 Eu4 135.515(17) 14_456 1_565 ? Eu4 Eu3 Eu4 119.53(3) 2_565 1_565 ? Sb2 Eu4 Sb2 180.00(2) 13_455 5_545 ? Sb2 Eu4 Sb2 92.63(3) 13_455 13 ? Sb2 Eu4 Sb2 87.37(3) 5_545 13 ? Sb2 Eu4 Sb2 87.37(3) 13_455 5_445 ? Sb2 Eu4 Sb2 92.63(3) 5_545 5_445 ? Sb2 Eu4 Sb2 180.00(2) 13 5_445 ? Sb2 Eu4 Sb1 91.832(11) 13_455 . ? Sb2 Eu4 Sb1 88.168(11) 5_545 . ? Sb2 Eu4 Sb1 91.832(11) 13 . ? Sb2 Eu4 Sb1 88.168(11) 5_445 . ? Sb2 Eu4 Sb1 88.168(11) 13_455 9 ? Sb2 Eu4 Sb1 91.832(11) 5_545 9 ? Sb2 Eu4 Sb1 88.168(11) 13 9 ? Sb2 Eu4 Sb1 91.832(11) 5_445 9 ? Sb1 Eu4 Sb1 180.0 . 9 ? Sb2 Eu4 Cd1 101.06(2) 13_455 13 ? Sb2 Eu4 Cd1 78.94(2) 5_545 13 ? Sb2 Eu4 Cd1 47.553(17) 13 13 ? Sb2 Eu4 Cd1 132.447(17) 5_445 13 ? Sb1 Eu4 Cd1 45.320(17) . 13 ? Sb1 Eu4 Cd1 134.680(17) 9 13 ? Sb2 Eu4 Cd1 78.94(2) 13_455 5_445 ? Sb2 Eu4 Cd1 101.06(2) 5_545 5_445 ? Sb2 Eu4 Cd1 132.447(17) 13 5_445 ? Sb2 Eu4 Cd1 47.553(17) 5_445 5_445 ? Sb1 Eu4 Cd1 134.680(17) . 5_445 ? Sb1 Eu4 Cd1 45.320(17) 9 5_445 ? Cd1 Eu4 Cd1 180.000(19) 13 5_445 ? Sb2 Eu4 Cd1 47.553(17) 13_455 13_455 ? Sb2 Eu4 Cd1 132.447(17) 5_545 13_455 ? Sb2 Eu4 Cd1 101.06(2) 13 13_455 ? Sb2 Eu4 Cd1 78.94(2) 5_445 13_455 ? Sb1 Eu4 Cd1 45.320(17) . 13_455 ? Sb1 Eu4 Cd1 134.680(17) 9 13_455 ? Cd1 Eu4 Cd1 73.64(3) 13 13_455 ? Cd1 Eu4 Cd1 106.36(3) 5_445 13_455 ? Sb2 Eu4 Cd1 132.447(17) 13_455 5_545 ? Sb2 Eu4 Cd1 47.553(17) 5_545 5_545 ? Sb2 Eu4 Cd1 78.94(2) 13 5_545 ? Sb2 Eu4 Cd1 101.06(2) 5_445 5_545 ? Sb1 Eu4 Cd1 134.680(17) . 5_545 ? Sb1 Eu4 Cd1 45.320(17) 9 5_545 ? Cd1 Eu4 Cd1 106.36(3) 13 5_545 ? Cd1 Eu4 Cd1 73.64(3) 5_445 5_545 ? Cd1 Eu4 Cd1 180.000(19) 13_455 5_545 ? Sb2 Eu4 Eu3 52.277(17) 13_455 9_565 ? Sb2 Eu4 Eu3 127.723(17) 5_545 9_565 ? Sb2 Eu4 Eu3 52.277(17) 13 9_565 ? Sb2 Eu4 Eu3 127.723(17) 5_445 9_565 ? Sb1 Eu4 Eu3 65.01(2) . 9_565 ? Sb1 Eu4 Eu3 114.99(2) 9 9_565 ? Cd1 Eu4 Eu3 49.917(13) 13 9_565 ? Cd1 Eu4 Eu3 130.083(13) 5_445 9_565 ? Cd1 Eu4 Eu3 49.917(13) 13_455 9_565 ? Cd1 Eu4 Eu3 130.083(13) 5_545 9_565 ? Sb2 Eu4 Eu3 127.723(17) 13_455 1_545 ? Sb2 Eu4 Eu3 52.277(17) 5_545 1_545 ? Sb2 Eu4 Eu3 127.723(17) 13 1_545 ? Sb2 Eu4 Eu3 52.277(17) 5_445 1_545 ? Sb1 Eu4 Eu3 114.99(2) . 1_545 ? Sb1 Eu4 Eu3 65.01(2) 9 1_545 ? Cd1 Eu4 Eu3 130.083(13) 13 1_545 ? Cd1 Eu4 Eu3 49.917(13) 5_445 1_545 ? Cd1 Eu4 Eu3 130.083(13) 13_455 1_545 ? Cd1 Eu4 Eu3 49.917(13) 5_545 1_545 ? Eu3 Eu4 Eu3 180.000(13) 9_565 1_545 ? Eu1 F1 Eu1 98.5(2) 9_566 2_564 ? Eu1 F1 Eu2 107.05(4) 9_566 5_455 ? Eu1 F1 Eu2 107.05(4) 2_564 5_455 ? Eu1 F1 Eu2 107.05(4) 9_566 5 ? Eu1 F1 Eu2 107.05(4) 2_564 5 ? Eu2 F1 Eu2 126.6(2) 5_455 5 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.398 _refine_diff_density_min -1.997 _refine_diff_density_rms 0.398 # Attachment '- Sr5Cd2Sb5F.cif' data_Sr5Cd2Sb5F #TrackingRef '- Sr5Cd2Sb5F.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd2 Sb5, F, 5(Sr) ' _chemical_formula_sum 'Cd2 F Sb5 Sr5' _chemical_formula_weight 1290.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 '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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Cmcm _symmetry_space_group_name_Hall -C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.7580(19) _cell_length_b 22.145(9) _cell_length_c 14.727(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1551.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1141 _cell_measurement_theta_min 1.84 _cell_measurement_theta_max 28.46 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 5.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200 _exptl_absorpt_coefficient_mu 28.229 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1810 _exptl_absorpt_correction_T_max 0.3215 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (450 frames), at \f = 90.00 \% (450 frames), at \f = 180.00 \% (450 frames), and at \f = 270.00 (450 frames). Frame width = 0.40 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10664 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.46 _reflns_number_total 1141 _reflns_number_gt 1008 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000284(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1141 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0217 _refine_ls_R_factor_gt 0.0167 _refine_ls_wR_factor_ref 0.0355 _refine_ls_wR_factor_gt 0.0347 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.002 _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 Sb1 Sb 0.0000 0.149360(15) 0.01877(2) 0.00847(9) Uani 1 2 d S . . Sb2 Sb 0.0000 0.494566(14) 0.15472(2) 0.00940(9) Uani 1 2 d S . . Sb3 Sb 0.0000 0.29342(2) 0.2500 0.00824(11) Uani 1 4 d S . . Cd1 Cd 0.0000 0.367921(16) 0.08579(2) 0.01001(9) Uani 1 2 d S . . Sr1 Sr 0.0000 0.27137(2) 0.61987(3) 0.00895(11) Uani 1 2 d S . . Sr2 Sr 0.0000 0.10062(3) 0.2500 0.01104(15) Uani 1 4 d S . . Sr3 Sr 0.0000 0.90247(3) 0.2500 0.00924(14) Uani 1 4 d S . . Sr4 Sr 0.0000 0.0000 0.0000 0.00922(14) Uani 1 4 d S . . F1 F 0.0000 0.65550(17) 0.2500 0.0127(9) Uani 1 4 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 Sb1 0.00791(17) 0.00920(16) 0.00829(17) -0.00043(12) 0.000 0.000 Sb2 0.00951(17) 0.01102(17) 0.00767(16) 0.00044(12) 0.000 0.000 Sb3 0.0080(2) 0.0091(2) 0.0077(2) 0.000 0.000 0.000 Cd1 0.00937(19) 0.01212(18) 0.00854(19) -0.00065(14) 0.000 0.000 Sr1 0.0095(2) 0.0096(2) 0.0078(2) 0.00017(18) 0.000 0.000 Sr2 0.0131(3) 0.0106(3) 0.0094(3) 0.000 0.000 0.000 Sr3 0.0081(3) 0.0082(3) 0.0114(3) 0.000 0.000 0.000 Sr4 0.0100(3) 0.0102(3) 0.0075(3) 0.0005(2) 0.000 0.000 F1 0.016(2) 0.011(2) 0.011(2) 0.000 0.000 0.000 _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 Sb1 Cd1 2.8596(9) 13_455 ? Sb1 Cd1 2.8596(9) 13 ? Sb1 Sr1 3.3104(9) 6_554 ? Sb1 Sr1 3.3104(9) 6_454 ? Sb1 Sr4 3.3191(14) . ? Sb1 Sr1 3.3866(11) 10_556 ? Sb1 Sr2 3.5724(14) . ? Sb2 Sb2 2.8064(13) 10_556 ? Sb2 Cd1 2.9826(12) . ? Sb2 Sr4 3.2964(10) 5_455 ? Sb2 Sr4 3.2964(10) 5 ? Sb2 Sr3 3.4333(10) 5_445 ? Sb2 Sr3 3.4333(10) 5_545 ? Sb2 Sr2 3.6255(10) 5 ? Sb2 Sr2 3.6255(10) 5_455 ? Sb3 Cd1 2.9275(10) . ? Sb3 Cd1 2.9276(10) 10_556 ? Sb3 Sr1 3.3750(9) 6_454 ? Sb3 Sr1 3.3750(9) 13_556 ? Sb3 Sr1 3.3750(9) 13_456 ? Sb3 Sr1 3.3750(9) 6_554 ? Sb3 Sr3 3.3900(11) 5_545 ? Sb3 Sr3 3.3900(11) 5_445 ? Cd1 Sb1 2.8596(9) 13_455 ? Cd1 Sb1 2.8596(9) 13 ? Cd1 Sr3 3.4776(10) 5_545 ? Cd1 Sr3 3.4776(10) 5_445 ? Cd1 Sr1 3.7076(13) 10_556 ? Cd1 Sr1 3.9277(12) 6_454 ? Cd1 Sr1 3.9277(12) 6_554 ? Cd1 Sr4 3.9763(11) 5 ? Cd1 Sr4 3.9763(11) 5_455 ? Sr1 F1 2.509(3) 9_566 ? Sr1 Sb1 3.3103(9) 6 ? Sr1 Sb1 3.3103(9) 6_455 ? Sr1 Sb3 3.3751(9) 13_556 ? Sr1 Sb3 3.3751(9) 13_456 ? Sr1 Sb1 3.3867(11) 10_556 ? Sr1 Cd1 3.7075(13) 10_556 ? Sr1 Sr1 3.8329(18) 10_557 ? Sr1 Cd1 3.9277(12) 6_455 ? Sr1 Cd1 3.9277(12) 6 ? Sr1 Sr2 4.1676(12) 13_556 ? Sr1 Sr2 4.1676(12) 13_456 ? Sr2 F1 2.671(2) 5_545 ? Sr2 F1 2.671(2) 5_445 ? Sr2 Sb1 3.5724(14) 10_556 ? Sr2 Sb2 3.6255(10) 5_445 ? Sr2 Sb2 3.6255(10) 14_446 ? Sr2 Sb2 3.6255(10) 5_545 ? Sr2 Sb2 3.6255(10) 14_546 ? Sr2 Sr1 4.1676(12) 13_556 ? Sr2 Sr1 4.1676(12) 6_554 ? Sr2 Sr1 4.1676(12) 13_456 ? Sr2 Sr1 4.1676(12) 6_454 ? Sr3 Sb3 3.3899(11) 5_455 ? Sr3 Sb3 3.3899(11) 5 ? Sr3 Sb2 3.4334(9) 14_556 ? Sr3 Sb2 3.4334(10) 5 ? Sr3 Sb2 3.4334(10) 14_456 ? Sr3 Sb2 3.4334(9) 5_455 ? Sr3 Cd1 3.4776(10) 5_455 ? Sr3 Cd1 3.4776(10) 14_556 ? Sr3 Cd1 3.4776(10) 5 ? Sr3 Cd1 3.4776(10) 14_456 ? Sr3 Sr4 4.2686(14) 2_565 ? Sr3 Sr4 4.2686(14) 1_565 ? Sr4 Sb2 3.2964(10) 13_455 ? Sr4 Sb2 3.2964(10) 5_545 ? Sr4 Sb2 3.2964(10) 13 ? Sr4 Sb2 3.2964(10) 5_445 ? Sr4 Sb1 3.3191(14) 9 ? Sr4 Cd1 3.9763(11) 13 ? Sr4 Cd1 3.9763(11) 5_445 ? Sr4 Cd1 3.9763(11) 13_455 ? Sr4 Cd1 3.9763(11) 5_545 ? Sr4 Sr3 4.2686(14) 9_565 ? Sr4 Sr3 4.2686(14) 1_545 ? F1 Sr1 2.509(3) 9_566 ? F1 Sr1 2.509(3) 2_564 ? F1 Sr2 2.671(2) 5_455 ? F1 Sr2 2.671(2) 5 ? 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 Cd1 Sb1 Cd1 112.60(3) 13_455 13 ? Cd1 Sb1 Sr1 155.652(18) 13_455 6_554 ? Cd1 Sb1 Sr1 73.46(3) 13 6_554 ? Cd1 Sb1 Sr1 73.46(3) 13_455 6_454 ? Cd1 Sb1 Sr1 155.652(18) 13 6_454 ? Sr1 Sb1 Sr1 91.89(3) 6_554 6_454 ? Cd1 Sb1 Sr4 79.735(11) 13_455 . ? Cd1 Sb1 Sr4 79.735(11) 13 . ? Sr1 Sb1 Sr4 124.465(16) 6_554 . ? Sr1 Sb1 Sr4 124.465(16) 6_454 . ? Cd1 Sb1 Sr1 77.415(19) 13_455 10_556 ? Cd1 Sb1 Sr1 77.415(19) 13 10_556 ? Sr1 Sb1 Sr1 81.26(3) 6_554 10_556 ? Sr1 Sb1 Sr1 81.26(3) 6_454 10_556 ? Sr4 Sb1 Sr1 138.15(2) . 10_556 ? Cd1 Sb1 Sr2 118.222(18) 13_455 . ? Cd1 Sb1 Sr2 118.222(18) 13 . ? Sr1 Sb1 Sr2 74.42(2) 6_554 . ? Sr1 Sb1 Sr2 74.42(2) 6_454 . ? Sr4 Sb1 Sr2 77.190(17) . . ? Sr1 Sb1 Sr2 144.663(18) 10_556 . ? Sb2 Sb2 Cd1 109.898(15) 10_556 . ? Sb2 Sb2 Sr4 133.729(16) 10_556 5_455 ? Cd1 Sb2 Sr4 78.409(13) . 5_455 ? Sb2 Sb2 Sr4 133.729(17) 10_556 5 ? Cd1 Sb2 Sr4 78.409(14) . 5 ? Sr4 Sb2 Sr4 92.39(3) 5_455 5 ? Sb2 Sb2 Sr3 65.877(12) 10_556 5_445 ? Cd1 Sb2 Sr3 65.20(2) . 5_445 ? Sr4 Sb2 Sr3 78.70(3) 5_455 5_445 ? Sr4 Sb2 Sr3 143.540(18) 5 5_445 ? Sb2 Sb2 Sr3 65.877(12) 10_556 5_545 ? Cd1 Sb2 Sr3 65.20(2) . 5_545 ? Sr4 Sb2 Sr3 143.540(18) 5_455 5_545 ? Sr4 Sb2 Sr3 78.70(3) 5 5_545 ? Sr3 Sb2 Sr3 87.72(3) 5_445 5_545 ? Sb2 Sb2 Sr2 67.229(12) 10_556 5 ? Cd1 Sb2 Sr2 137.803(16) . 5 ? Sr4 Sb2 Sr2 135.845(19) 5_455 5 ? Sr4 Sb2 Sr2 76.72(2) 5 5 ? Sr3 Sb2 Sr2 132.94(2) 5_445 5 ? Sr3 Sb2 Sr2 76.82(3) 5_545 5 ? Sb2 Sb2 Sr2 67.229(12) 10_556 5_455 ? Cd1 Sb2 Sr2 137.803(16) . 5_455 ? Sr4 Sb2 Sr2 76.72(2) 5_455 5_455 ? Sr4 Sb2 Sr2 135.845(19) 5 5_455 ? Sr3 Sb2 Sr2 76.82(3) 5_445 5_455 ? Sr3 Sb2 Sr2 132.94(2) 5_545 5_455 ? Sr2 Sb2 Sr2 82.02(3) 5 5_455 ? Cd1 Sb3 Cd1 111.39(4) . 10_556 ? Cd1 Sb3 Sr1 76.73(2) . 6_454 ? Cd1 Sb3 Sr1 135.124(15) 10_556 6_454 ? Cd1 Sb3 Sr1 135.124(15) . 13_556 ? Cd1 Sb3 Sr1 76.73(2) 10_556 13_556 ? Sr1 Sb3 Sr1 129.69(3) 6_454 13_556 ? Cd1 Sb3 Sr1 135.124(15) . 13_456 ? Cd1 Sb3 Sr1 76.73(2) 10_556 13_456 ? Sr1 Sb3 Sr1 69.20(3) 6_454 13_456 ? Sr1 Sb3 Sr1 89.64(3) 13_556 13_456 ? Cd1 Sb3 Sr1 76.73(2) . 6_554 ? Cd1 Sb3 Sr1 135.124(16) 10_556 6_554 ? Sr1 Sb3 Sr1 89.64(3) 6_454 6_554 ? Sr1 Sb3 Sr1 69.20(3) 13_556 6_554 ? Sr1 Sb3 Sr1 129.69(3) 13_456 6_554 ? Cd1 Sb3 Sr3 66.328(17) . 5_545 ? Cd1 Sb3 Sr3 66.328(17) 10_556 5_545 ? Sr1 Sb3 Sr3 142.892(16) 6_454 5_545 ? Sr1 Sb3 Sr3 78.94(3) 13_556 5_545 ? Sr1 Sb3 Sr3 142.892(16) 13_456 5_545 ? Sr1 Sb3 Sr3 78.94(3) 6_554 5_545 ? Cd1 Sb3 Sr3 66.328(18) . 5_445 ? Cd1 Sb3 Sr3 66.328(17) 10_556 5_445 ? Sr1 Sb3 Sr3 78.94(3) 6_454 5_445 ? Sr1 Sb3 Sr3 142.892(16) 13_556 5_445 ? Sr1 Sb3 Sr3 78.94(3) 13_456 5_445 ? Sr1 Sb3 Sr3 142.892(16) 6_554 5_445 ? Sr3 Sb3 Sr3 89.14(4) 5_545 5_445 ? Sb1 Cd1 Sb1 112.59(3) 13_455 13 ? Sb1 Cd1 Sb3 111.680(19) 13_455 . ? Sb1 Cd1 Sb3 111.680(19) 13 . ? Sb1 Cd1 Sb2 108.006(14) 13_455 . ? Sb1 Cd1 Sb2 108.006(13) 13 . ? Sb3 Cd1 Sb2 104.41(3) . . ? Sb1 Cd1 Sr3 166.668(12) 13_455 5_545 ? Sb1 Cd1 Sr3 80.49(3) 13 5_545 ? Sb3 Cd1 Sr3 63.23(2) . 5_545 ? Sb2 Cd1 Sr3 63.668(14) . 5_545 ? Sb1 Cd1 Sr3 80.49(3) 13_455 5_445 ? Sb1 Cd1 Sr3 166.668(12) 13 5_445 ? Sb3 Cd1 Sr3 63.23(2) . 5_445 ? Sb2 Cd1 Sr3 63.668(14) . 5_445 ? Sr3 Cd1 Sr3 86.33(3) 5_545 5_445 ? Sb1 Cd1 Sr1 58.861(17) 13_455 10_556 ? Sb1 Cd1 Sr1 58.861(16) 13 10_556 ? Sb3 Cd1 Sr1 110.48(3) . 10_556 ? Sb2 Cd1 Sr1 145.116(16) . 10_556 ? Sr3 Cd1 Sr1 134.028(17) 5_545 10_556 ? Sr3 Cd1 Sr1 134.028(17) 5_445 10_556 ? Sb1 Cd1 Sr1 57.303(18) 13_455 6_454 ? Sb1 Cd1 Sr1 117.88(2) 13 6_454 ? Sb3 Cd1 Sr1 56.758(16) . 6_454 ? Sb2 Cd1 Sr1 134.026(19) . 6_454 ? Sr3 Cd1 Sr1 119.89(2) 5_545 6_454 ? Sr3 Cd1 Sr1 70.71(2) 5_445 6_454 ? Sr1 Cd1 Sr1 69.60(2) 10_556 6_454 ? Sb1 Cd1 Sr1 117.88(2) 13_455 6_554 ? Sb1 Cd1 Sr1 57.303(17) 13 6_554 ? Sb3 Cd1 Sr1 56.758(16) . 6_554 ? Sb2 Cd1 Sr1 134.026(19) . 6_554 ? Sr3 Cd1 Sr1 70.71(2) 5_545 6_554 ? Sr3 Cd1 Sr1 119.89(2) 5_445 6_554 ? Sr1 Cd1 Sr1 69.60(2) 10_556 6_554 ? Sr1 Cd1 Sr1 74.56(3) 6_454 6_554 ? Sb1 Cd1 Sr4 115.15(2) 13_455 5 ? Sb1 Cd1 Sr4 55.22(2) 13 5 ? Sb3 Cd1 Sr4 132.614(13) . 5 ? Sb2 Cd1 Sr4 54.30(2) . 5 ? Sr3 Cd1 Sr4 69.50(2) 5_545 5 ? Sr3 Cd1 Sr4 117.93(2) 5_445 5 ? Sr1 Cd1 Sr4 99.47(2) 10_556 5 ? Sr1 Cd1 Sr4 168.721(13) 6_454 5 ? Sr1 Cd1 Sr4 104.83(3) 6_554 5 ? Sb1 Cd1 Sr4 55.22(2) 13_455 5_455 ? Sb1 Cd1 Sr4 115.15(2) 13 5_455 ? Sb3 Cd1 Sr4 132.614(13) . 5_455 ? Sb2 Cd1 Sr4 54.30(2) . 5_455 ? Sr3 Cd1 Sr4 117.93(2) 5_545 5_455 ? Sr3 Cd1 Sr4 69.50(2) 5_445 5_455 ? Sr1 Cd1 Sr4 99.47(2) 10_556 5_455 ? Sr1 Cd1 Sr4 104.83(3) 6_454 5_455 ? Sr1 Cd1 Sr4 168.721(13) 6_554 5_455 ? Sr4 Cd1 Sr4 73.49(3) 5 5_455 ? F1 Sr1 Sb1 90.08(5) 9_566 6 ? F1 Sr1 Sb1 90.08(5) 9_566 6_455 ? Sb1 Sr1 Sb1 91.89(3) 6 6_455 ? F1 Sr1 Sb3 80.83(5) 9_566 13_556 ? Sb1 Sr1 Sb3 88.53(3) 6 13_556 ? Sb1 Sr1 Sb3 170.898(18) 6_455 13_556 ? F1 Sr1 Sb3 80.83(5) 9_566 13_456 ? Sb1 Sr1 Sb3 170.898(18) 6 13_456 ? Sb1 Sr1 Sb3 88.53(3) 6_455 13_456 ? Sb3 Sr1 Sb3 89.64(3) 13_556 13_456 ? F1 Sr1 Sb1 167.27(7) 9_566 10_556 ? Sb1 Sr1 Sb1 98.74(3) 6 10_556 ? Sb1 Sr1 Sb1 98.74(3) 6_455 10_556 ? Sb3 Sr1 Sb1 90.18(3) 13_556 10_556 ? Sb3 Sr1 Sb1 90.18(3) 13_456 10_556 ? F1 Sr1 Cd1 104.58(8) 9_566 10_556 ? Sb1 Sr1 Cd1 47.680(15) 6 10_556 ? Sb1 Sr1 Cd1 47.680(15) 6_455 10_556 ? Sb3 Sr1 Cd1 135.159(15) 13_556 10_556 ? Sb3 Sr1 Cd1 135.159(15) 13_456 10_556 ? Sb1 Sr1 Cd1 88.14(3) 10_556 10_556 ? F1 Sr1 Sr1 40.20(7) 9_566 10_557 ? Sb1 Sr1 Sr1 116.731(15) 6 10_557 ? Sb1 Sr1 Sr1 116.731(15) 6_455 10_557 ? Sb3 Sr1 Sr1 55.400(15) 13_556 10_557 ? Sb3 Sr1 Sr1 55.400(15) 13_456 10_557 ? Sb1 Sr1 Sr1 127.076(19) 10_556 10_557 ? Cd1 Sr1 Sr1 144.782(18) 10_556 10_557 ? F1 Sr1 Cd1 127.19(5) 9_566 6_455 ? Sb1 Sr1 Cd1 142.59(2) 6 6_455 ? Sb1 Sr1 Cd1 85.62(3) 6_455 6_455 ? Sb3 Sr1 Cd1 99.53(3) 13_556 6_455 ? Sb3 Sr1 Cd1 46.508(17) 13_456 6_455 ? Sb1 Sr1 Cd1 45.282(17) 10_556 6_455 ? Cd1 Sr1 Cd1 110.40(2) 10_556 6_455 ? Sr1 Sr1 Cd1 97.341(9) 10_557 6_455 ? F1 Sr1 Cd1 127.19(5) 9_566 6 ? Sb1 Sr1 Cd1 85.62(3) 6 6 ? Sb1 Sr1 Cd1 142.59(2) 6_455 6 ? Sb3 Sr1 Cd1 46.508(17) 13_556 6 ? Sb3 Sr1 Cd1 99.53(3) 13_456 6 ? Sb1 Sr1 Cd1 45.282(17) 10_556 6 ? Cd1 Sr1 Cd1 110.40(2) 10_556 6 ? Sr1 Sr1 Cd1 97.341(9) 10_557 6 ? Cd1 Sr1 Cd1 74.56(3) 6_455 6 ? F1 Sr1 Sr2 37.79(3) 9_566 13_556 ? Sb1 Sr1 Sr2 55.66(2) 6 13_556 ? Sb1 Sr1 Sr2 104.86(3) 6_455 13_556 ? Sb3 Sr1 Sr2 68.02(3) 13_556 13_556 ? Sb3 Sr1 Sr2 115.49(3) 13_456 13_556 ? Sb1 Sr1 Sr2 145.078(14) 10_556 13_556 ? Cd1 Sr1 Sr2 89.05(3) 10_556 13_556 ? Sr1 Sr1 Sr2 62.623(13) 10_557 13_556 ? Cd1 Sr1 Sr2 159.838(16) 6_455 13_556 ? Cd1 Sr1 Sr2 104.31(3) 6 13_556 ? F1 Sr1 Sr2 37.79(3) 9_566 13_456 ? Sb1 Sr1 Sr2 104.86(3) 6 13_456 ? Sb1 Sr1 Sr2 55.66(2) 6_455 13_456 ? Sb3 Sr1 Sr2 115.49(3) 13_556 13_456 ? Sb3 Sr1 Sr2 68.02(3) 13_456 13_456 ? Sb1 Sr1 Sr2 145.078(14) 10_556 13_456 ? Cd1 Sr1 Sr2 89.05(3) 10_556 13_456 ? Sr1 Sr1 Sr2 62.623(13) 10_557 13_456 ? Cd1 Sr1 Sr2 104.31(3) 6_455 13_456 ? Cd1 Sr1 Sr2 159.838(16) 6 13_456 ? Sr2 Sr1 Sr2 69.62(3) 13_556 13_456 ? F1 Sr2 F1 125.88(15) 5_545 5_445 ? F1 Sr2 Sb1 82.10(2) 5_545 10_556 ? F1 Sr2 Sb1 82.10(2) 5_445 10_556 ? F1 Sr2 Sb1 82.10(2) 5_545 . ? F1 Sr2 Sb1 82.10(2) 5_445 . ? Sb1 Sr2 Sb1 144.83(3) 10_556 . ? F1 Sr2 Sb2 151.53(5) 5_545 5_445 ? F1 Sr2 Sb2 73.16(7) 5_445 5_445 ? Sb1 Sr2 Sb2 124.379(12) 10_556 5_445 ? Sb1 Sr2 Sb2 80.025(19) . 5_445 ? F1 Sr2 Sb2 151.53(5) 5_545 14_446 ? F1 Sr2 Sb2 73.16(7) 5_445 14_446 ? Sb1 Sr2 Sb2 80.025(19) 10_556 14_446 ? Sb1 Sr2 Sb2 124.379(12) . 14_446 ? Sb2 Sr2 Sb2 45.54(2) 5_445 14_446 ? F1 Sr2 Sb2 73.16(7) 5_545 5_545 ? F1 Sr2 Sb2 151.53(5) 5_445 5_545 ? Sb1 Sr2 Sb2 124.379(12) 10_556 5_545 ? Sb1 Sr2 Sb2 80.025(19) . 5_545 ? Sb2 Sr2 Sb2 82.02(3) 5_445 5_545 ? Sb2 Sr2 Sb2 99.25(3) 14_446 5_545 ? F1 Sr2 Sb2 73.16(7) 5_545 14_546 ? F1 Sr2 Sb2 151.53(5) 5_445 14_546 ? Sb1 Sr2 Sb2 80.025(18) 10_556 14_546 ? Sb1 Sr2 Sb2 124.379(12) . 14_546 ? Sb2 Sr2 Sb2 99.25(3) 5_445 14_546 ? Sb2 Sr2 Sb2 82.02(3) 14_446 14_546 ? Sb2 Sr2 Sb2 45.54(2) 5_545 14_546 ? F1 Sr2 Sr1 35.13(5) 5_545 13_556 ? F1 Sr2 Sr1 101.47(7) 5_445 13_556 ? Sb1 Sr2 Sr1 49.919(11) 10_556 13_556 ? Sb1 Sr2 Sr1 103.46(2) . 13_556 ? Sb2 Sr2 Sr1 173.305(8) 5_445 13_556 ? Sb2 Sr2 Sr1 129.59(2) 14_446 13_556 ? Sb2 Sr2 Sr1 104.12(3) 5_545 13_556 ? Sb2 Sr2 Sr1 83.57(3) 14_546 13_556 ? F1 Sr2 Sr1 35.13(5) 5_545 6_554 ? F1 Sr2 Sr1 101.47(7) 5_445 6_554 ? Sb1 Sr2 Sr1 103.46(2) 10_556 6_554 ? Sb1 Sr2 Sr1 49.919(11) . 6_554 ? Sb2 Sr2 Sr1 129.59(2) 5_445 6_554 ? Sb2 Sr2 Sr1 173.305(8) 14_446 6_554 ? Sb2 Sr2 Sr1 83.57(3) 5_545 6_554 ? Sb2 Sr2 Sr1 104.12(3) 14_546 6_554 ? Sr1 Sr2 Sr1 54.75(3) 13_556 6_554 ? F1 Sr2 Sr1 101.47(7) 5_545 13_456 ? F1 Sr2 Sr1 35.13(5) 5_445 13_456 ? Sb1 Sr2 Sr1 49.919(11) 10_556 13_456 ? Sb1 Sr2 Sr1 103.46(2) . 13_456 ? Sb2 Sr2 Sr1 104.12(3) 5_445 13_456 ? Sb2 Sr2 Sr1 83.57(3) 14_446 13_456 ? Sb2 Sr2 Sr1 173.305(8) 5_545 13_456 ? Sb2 Sr2 Sr1 129.59(2) 14_546 13_456 ? Sr1 Sr2 Sr1 69.62(3) 13_556 13_456 ? Sr1 Sr2 Sr1 94.28(3) 6_554 13_456 ? F1 Sr2 Sr1 101.47(7) 5_545 6_454 ? F1 Sr2 Sr1 35.13(5) 5_445 6_454 ? Sb1 Sr2 Sr1 103.46(2) 10_556 6_454 ? Sb1 Sr2 Sr1 49.919(12) . 6_454 ? Sb2 Sr2 Sr1 83.57(3) 5_445 6_454 ? Sb2 Sr2 Sr1 104.12(3) 14_446 6_454 ? Sb2 Sr2 Sr1 129.59(2) 5_545 6_454 ? Sb2 Sr2 Sr1 173.305(8) 14_546 6_454 ? Sr1 Sr2 Sr1 94.28(3) 13_556 6_454 ? Sr1 Sr2 Sr1 69.62(3) 6_554 6_454 ? Sr1 Sr2 Sr1 54.75(3) 13_456 6_454 ? Sb3 Sr3 Sb3 89.14(4) 5_455 5 ? Sb3 Sr3 Sb2 155.429(13) 5_455 14_556 ? Sb3 Sr3 Sb2 86.38(3) 5 14_556 ? Sb3 Sr3 Sb2 155.429(13) 5_455 5 ? Sb3 Sr3 Sb2 86.38(3) 5 5 ? Sb2 Sr3 Sb2 48.24(2) 14_556 5 ? Sb3 Sr3 Sb2 86.38(3) 5_455 14_456 ? Sb3 Sr3 Sb2 155.429(13) 5 14_456 ? Sb2 Sr3 Sb2 87.72(3) 14_556 14_456 ? Sb2 Sr3 Sb2 107.11(3) 5 14_456 ? Sb3 Sr3 Sb2 86.38(3) 5_455 5_455 ? Sb3 Sr3 Sb2 155.429(13) 5 5_455 ? Sb2 Sr3 Sb2 107.11(3) 14_556 5_455 ? Sb2 Sr3 Sb2 87.72(3) 5 5_455 ? Sb2 Sr3 Sb2 48.24(2) 14_456 5_455 ? Sb3 Sr3 Cd1 50.444(16) 5_455 5_455 ? Sb3 Sr3 Cd1 108.87(3) 5 5_455 ? Sb2 Sr3 Cd1 152.737(19) 14_556 5_455 ? Sb2 Sr3 Cd1 108.69(3) 5 5_455 ? Sb2 Sr3 Cd1 86.61(3) 14_456 5_455 ? Sb2 Sr3 Cd1 51.13(2) 5_455 5_455 ? Sb3 Sr3 Cd1 108.87(3) 5_455 14_556 ? Sb3 Sr3 Cd1 50.444(16) 5 14_556 ? Sb2 Sr3 Cd1 51.13(2) 14_556 14_556 ? Sb2 Sr3 Cd1 86.61(3) 5 14_556 ? Sb2 Sr3 Cd1 108.69(3) 14_456 14_556 ? Sb2 Sr3 Cd1 152.737(19) 5_455 14_556 ? Cd1 Sr3 Cd1 154.58(3) 5_455 14_556 ? Sb3 Sr3 Cd1 108.87(3) 5_455 5 ? Sb3 Sr3 Cd1 50.444(16) 5 5 ? Sb2 Sr3 Cd1 86.61(3) 14_556 5 ? Sb2 Sr3 Cd1 51.13(2) 5 5 ? Sb2 Sr3 Cd1 152.737(19) 14_456 5 ? Sb2 Sr3 Cd1 108.69(3) 5_455 5 ? Cd1 Sr3 Cd1 86.33(3) 5_455 5 ? Cd1 Sr3 Cd1 88.12(3) 14_556 5 ? Sb3 Sr3 Cd1 50.444(16) 5_455 14_456 ? Sb3 Sr3 Cd1 108.87(3) 5 14_456 ? Sb2 Sr3 Cd1 108.69(3) 14_556 14_456 ? Sb2 Sr3 Cd1 152.737(19) 5 14_456 ? Sb2 Sr3 Cd1 51.13(2) 14_456 14_456 ? Sb2 Sr3 Cd1 86.61(3) 5_455 14_456 ? Cd1 Sr3 Cd1 88.12(3) 5_455 14_456 ? Cd1 Sr3 Cd1 86.33(3) 14_556 14_456 ? Cd1 Sr3 Cd1 154.58(3) 5 14_456 ? Sb3 Sr3 Sr4 111.128(14) 5_455 2_565 ? Sb3 Sr3 Sr4 111.128(14) 5 2_565 ? Sb2 Sr3 Sr4 49.227(13) 14_556 2_565 ? Sb2 Sr3 Sr4 92.98(2) 5 2_565 ? Sb2 Sr3 Sr4 49.227(13) 14_456 2_565 ? Sb2 Sr3 Sr4 92.98(2) 5_455 2_565 ? Cd1 Sr3 Sr4 135.329(17) 5_455 2_565 ? Cd1 Sr3 Sr4 60.76(2) 14_556 2_565 ? Cd1 Sr3 Sr4 135.329(17) 5 2_565 ? Cd1 Sr3 Sr4 60.76(2) 14_456 2_565 ? Sb3 Sr3 Sr4 111.128(14) 5_455 1_565 ? Sb3 Sr3 Sr4 111.128(14) 5 1_565 ? Sb2 Sr3 Sr4 92.98(2) 14_556 1_565 ? Sb2 Sr3 Sr4 49.227(13) 5 1_565 ? Sb2 Sr3 Sr4 92.98(2) 14_456 1_565 ? Sb2 Sr3 Sr4 49.227(13) 5_455 1_565 ? Cd1 Sr3 Sr4 60.76(2) 5_455 1_565 ? Cd1 Sr3 Sr4 135.329(17) 14_556 1_565 ? Cd1 Sr3 Sr4 60.76(2) 5 1_565 ? Cd1 Sr3 Sr4 135.329(17) 14_456 1_565 ? Sr4 Sr3 Sr4 119.21(3) 2_565 1_565 ? Sb2 Sr4 Sb2 180.000(14) 13_455 5_545 ? Sb2 Sr4 Sb2 92.39(3) 13_455 13 ? Sb2 Sr4 Sb2 87.61(3) 5_545 13 ? Sb2 Sr4 Sb2 87.61(3) 13_455 5_445 ? Sb2 Sr4 Sb2 92.39(3) 5_545 5_445 ? Sb2 Sr4 Sb2 180.000(14) 13 5_445 ? Sb2 Sr4 Sb1 91.214(7) 13_455 . ? Sb2 Sr4 Sb1 88.786(7) 5_545 . ? Sb2 Sr4 Sb1 91.214(8) 13 . ? Sb2 Sr4 Sb1 88.786(8) 5_445 . ? Sb2 Sr4 Sb1 88.785(8) 13_455 9 ? Sb2 Sr4 Sb1 91.215(8) 5_545 9 ? Sb2 Sr4 Sb1 88.785(8) 13 9 ? Sb2 Sr4 Sb1 91.215(8) 5_445 9 ? Sb1 Sr4 Sb1 180.0 . 9 ? Sb2 Sr4 Cd1 100.68(2) 13_455 13 ? Sb2 Sr4 Cd1 79.32(2) 5_545 13 ? Sb2 Sr4 Cd1 47.291(15) 13 13 ? Sb2 Sr4 Cd1 132.709(14) 5_445 13 ? Sb1 Sr4 Cd1 45.043(16) . 13 ? Sb1 Sr4 Cd1 134.956(16) 9 13 ? Sb2 Sr4 Cd1 79.32(2) 13_455 5_445 ? Sb2 Sr4 Cd1 100.68(2) 5_545 5_445 ? Sb2 Sr4 Cd1 132.709(14) 13 5_445 ? Sb2 Sr4 Cd1 47.291(15) 5_445 5_445 ? Sb1 Sr4 Cd1 134.957(16) . 5_445 ? Sb1 Sr4 Cd1 45.044(16) 9 5_445 ? Cd1 Sr4 Cd1 180.000(7) 13 5_445 ? Sb2 Sr4 Cd1 47.291(15) 13_455 13_455 ? Sb2 Sr4 Cd1 132.709(14) 5_545 13_455 ? Sb2 Sr4 Cd1 100.68(2) 13 13_455 ? Sb2 Sr4 Cd1 79.32(2) 5_445 13_455 ? Sb1 Sr4 Cd1 45.043(16) . 13_455 ? Sb1 Sr4 Cd1 134.956(16) 9 13_455 ? Cd1 Sr4 Cd1 73.49(3) 13 13_455 ? Cd1 Sr4 Cd1 106.51(3) 5_445 13_455 ? Sb2 Sr4 Cd1 132.709(14) 13_455 5_545 ? Sb2 Sr4 Cd1 47.291(15) 5_545 5_545 ? Sb2 Sr4 Cd1 79.32(2) 13 5_545 ? Sb2 Sr4 Cd1 100.68(2) 5_445 5_545 ? Sb1 Sr4 Cd1 134.957(16) . 5_545 ? Sb1 Sr4 Cd1 45.044(16) 9 5_545 ? Cd1 Sr4 Cd1 106.51(3) 13 5_545 ? Cd1 Sr4 Cd1 73.49(3) 5_445 5_545 ? Cd1 Sr4 Cd1 180.000(7) 13_455 5_545 ? Sb2 Sr4 Sr3 52.069(17) 13_455 9_565 ? Sb2 Sr4 Sr3 127.931(17) 5_545 9_565 ? Sb2 Sr4 Sr3 52.069(17) 13 9_565 ? Sb2 Sr4 Sr3 127.931(17) 5_445 9_565 ? Sb1 Sr4 Sr3 64.381(19) . 9_565 ? Sb1 Sr4 Sr3 115.62(2) 9 9_565 ? Cd1 Sr4 Sr3 49.740(12) 13 9_565 ? Cd1 Sr4 Sr3 130.260(12) 5_445 9_565 ? Cd1 Sr4 Sr3 49.740(12) 13_455 9_565 ? Cd1 Sr4 Sr3 130.260(12) 5_545 9_565 ? Sb2 Sr4 Sr3 127.931(17) 13_455 1_545 ? Sb2 Sr4 Sr3 52.069(17) 5_545 1_545 ? Sb2 Sr4 Sr3 127.931(17) 13 1_545 ? Sb2 Sr4 Sr3 52.069(17) 5_445 1_545 ? Sb1 Sr4 Sr3 115.619(19) . 1_545 ? Sb1 Sr4 Sr3 64.38(2) 9 1_545 ? Cd1 Sr4 Sr3 130.260(12) 13 1_545 ? Cd1 Sr4 Sr3 49.740(12) 5_445 1_545 ? Cd1 Sr4 Sr3 130.260(12) 13_455 1_545 ? Cd1 Sr4 Sr3 49.740(12) 5_545 1_545 ? Sr3 Sr4 Sr3 180.000(15) 9_565 1_545 ? Sr1 F1 Sr1 99.60(14) 9_566 2_564 ? Sr1 F1 Sr2 107.08(2) 9_566 5_455 ? Sr1 F1 Sr2 107.08(3) 2_564 5_455 ? Sr1 F1 Sr2 107.08(2) 9_566 5 ? Sr1 F1 Sr2 107.08(3) 2_564 5 ? Sr2 F1 Sr2 125.88(15) 5_455 5 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.46 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.994 _refine_diff_density_min -1.129 _refine_diff_density_rms 0.268