data_baznpharm60 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common pharmacoalumite _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba0.5(CuO,ZnO)0.1H0.6[Al4(OH)4(As0.9Al0.1O4)3]5.5H2O' _chemical_formula_weight 754.5 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 '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' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z' '-x, y, -z' 'y, x, z' '-y, -x, z' '-y, x, -z' 'y, -x, -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+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' _cell_length_a 15.405(5) _cell_length_b 15.405(5) _cell_length_c 15.553(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_volume 3691(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100 K _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.72 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2942 _exptl_absorpt_coefficient_mu 6.52 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 K _diffrn_radiation_wavelength 0.7093 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36742 _diffrn_reflns_av_R_equivalents 0.075 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 29.99 _reflns_number_total 2824 _reflns_number_gt 2697 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 2824 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.064 _refine_ls_R_factor_gt 0.057 _refine_ls_wR_factor_ref 0.158 _refine_ls_wR_factor_gt 0.146 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 4.051 _refine_ls_shift/su_mean 0.240 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 As1 As 0.24522(5) 0.24522(5) -0.0006(3) 0.0223(4) Uani 0.945(15) 2 d SP . . Al1 Al 0.24522(5) 0.24522(5) -0.0006(3) 0.0223(4) Uani 0.055(15) 2 d SP . . As2 As 0.00045(16) 0.25021(3) 0.25502(6) 0.0207(3) Uani 0.945(15) 1 d P . . Al2 Al 0.00045(16) 0.25021(3) 0.25502(6) 0.0207(3) Uani 0.055(15) 1 d P . . Al3 Al 0.3212(3) 0.3212(3) 0.3169(4) 0.0193(11) Uani 1 2 d S . . Al4 Al 0.8187(2) 0.3223(2) 0.3203(3) 0.0192(7) Uani 1 1 d . . . Al5 Al 0.8175(3) 0.8175(3) 0.3222(4) 0.0194(11) Uani 1 2 d S . . O1A O 0.3179(4) 0.3179(4) 0.4358(7) 0.029(2) Uani 1 2 d S . . O1B O 0.8091(5) 0.3190(5) 0.4386(5) 0.0254(14) Uani 1 1 d . . . O1C O 0.8104(5) 0.8104(5) 0.4399(7) 0.031(2) Uani 1 2 d S . . O2A O 0.3182(5) 0.4399(5) 0.3059(5) 0.0225(13) Uani 1 1 d . . . O2B O 0.8146(5) 0.4401(5) 0.3094(6) 0.0290(16) Uani 1 1 d . . . O2C O 0.3138(5) 0.9386(5) 0.3178(5) 0.0285(16) Uani 1 1 d . . . O2D O 0.8144(5) 0.9368(5) 0.3165(5) 0.0271(15) Uani 1 1 d . . . O3A O 0.1919(5) 0.1919(5) 0.1956(9) 0.019(2) Uani 1 2 d S . . O3B O 0.6946(6) 0.1928(6) 0.1925(7) 0.0211(17) Uani 1 1 d . . . O3C O 0.6946(7) 0.6946(7) 0.1894(11) 0.027(3) Uani 1 2 d S . . Ba1 Ba 0.0000 0.0000 0.25014(7) 0.0182(3) Uani 0.812(9) 4 d SP . . Ba2 Ba 0.2525(19) 0.5000 0.0000 0.060 Uiso 0.042(4) 2 d SP . . Ba3 Ba 0.2520(19) 0.5000 0.5000 0.060 Uiso 0.042(4) 2 d SP . . Cu Cu 0.5000 0.0000 0.3637(17) 0.073(9) Uiso 0.100(9) 2 d SP . . O4 O 0.5000 0.0000 0.2500 0.073(9) Uiso 0.100(9) 4 d SP . . O5 O 0.5000 0.0000 0.5000 0.073(9) Uiso 0.100(9) 4 d SP . . W1A O 0.0847(6) 0.0847(6) 0.6133(8) 0.034(2) Uiso 1 2 d S . . W1B O 0.5844(6) 0.5844(6) 0.6153(7) 0.031(2) Uiso 1 2 d S . . W1C O 0.5789(17) 0.1392(17) 0.5721(16) 0.069(5) Uiso 0.54(2) 1 d P . . W1D O 0.577(2) 0.090(2) 0.6180(18) 0.069(5) Uiso 0.46(2) 1 d P . . W2A O 0.3077(7) 0.5000 0.0000 0.0302(19) Uiso 0.81(2) 2 d SP . . W2B O 0.3094(7) 0.5000 0.5000 0.0302(19) Uiso 0.81(2) 2 d SP . . W3 O 0.0000 0.0000 0.0000 0.06(4) Uiso 0.21(9) 8 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 As1 0.0235(5) 0.0235(5) 0.0198(7) -0.0032(9) -0.0032(9) -0.0147(3) Al1 0.0235(5) 0.0235(5) 0.0198(7) -0.0032(9) -0.0032(9) -0.0147(3) As2 0.0148(5) 0.0220(5) 0.0251(5) -0.0004(3) 0.0003(10) 0.0010(9) Al2 0.0148(5) 0.0220(5) 0.0251(5) -0.0004(3) 0.0003(10) 0.0010(9) Al3 0.0175(13) 0.0175(13) 0.023(2) 0.0016(13) 0.0016(13) -0.0010(16) Al4 0.0157(14) 0.0139(15) 0.0278(15) -0.0011(12) -0.0005(12) 0.0007(11) Al5 0.0162(13) 0.0162(13) 0.026(2) 0.0036(13) 0.0036(13) -0.0006(16) O1A 0.029(3) 0.029(3) 0.029(5) 0.004(3) 0.004(3) -0.020(4) O1B 0.029(3) 0.019(3) 0.028(3) -0.005(3) 0.000(3) 0.006(3) O1C 0.035(4) 0.035(4) 0.023(4) 0.000(3) 0.000(3) -0.024(5) O2A 0.026(3) 0.018(3) 0.023(3) 0.002(2) -0.002(3) 0.001(3) O2B 0.029(3) 0.022(3) 0.036(4) 0.000(3) -0.007(3) 0.005(3) O2C 0.035(4) 0.019(3) 0.031(4) 0.001(3) -0.013(3) 0.005(3) O2D 0.032(4) 0.016(3) 0.034(4) 0.002(3) -0.009(3) 0.001(3) O3A 0.019(3) 0.019(3) 0.019(5) 0.003(3) 0.003(3) -0.004(4) O3B 0.021(4) 0.013(3) 0.030(4) -0.001(3) -0.001(3) -0.004(2) O3C 0.027(4) 0.027(4) 0.026(6) 0.003(4) 0.003(4) -0.003(5) Ba1 0.0154(3) 0.0154(3) 0.0238(5) 0.000 0.000 -0.0005(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 O1A 1.693(10) 10_554 ? As1 O1C 1.696(11) 9_444 ? As1 O1B 1.696(8) 15_545 ? As1 O1B 1.696(8) 11_455 ? As1 Al5 3.174(8) 9_444 ? As1 Al3 3.186(8) 10_554 ? As1 Al4 3.198(7) 11_455 ? As1 Al4 3.197(7) 15_545 ? As1 W1C 3.31(3) 15_545 ? As1 W1C 3.31(3) 11_455 ? As1 Ba3 3.7780(15) 10_554 ? As1 Ba3 3.7778(15) 14_554 ? As2 O2C 1.680(7) 5_455 ? As2 O2B 1.681(8) 15_545 ? As2 O2D 1.685(7) 6_665 ? As2 O2A 1.696(7) 16_455 ? As2 Al4 3.153(5) 15_545 ? As2 Al3 3.176(4) 11_455 ? As2 Al4 3.179(5) 1_455 ? As2 Al5 3.169(4) 2_665 ? As2 W1D 3.47(3) 10_554 ? As2 W1A 3.525(8) 4_556 ? As2 W1C 3.53(2) 10_554 ? As2 W1D 3.59(3) 8_566 ? Al3 O2A 1.837(8) 5 ? Al3 O2A 1.837(8) . ? Al3 O1A 1.851(13) . ? Al3 O3B 1.969(10) 15_545 ? Al3 O3B 1.968(10) 11_455 ? Al3 O3C 2.012(18) 2_665 ? Al3 Al5 3.024(8) 2_665 ? Al3 Al4 3.074(6) 15_545 ? Al3 Al4 3.074(6) 11_455 ? Al3 As2 3.176(4) 11 ? Al3 Al2 3.175(4) 15 ? Al3 Al2 3.176(4) 11 ? Al3 As2 3.175(4) 15 ? Al3 Al1 3.186(8) 10 ? Al3 As1 3.186(8) 10 ? Al3 W1C 3.63(3) 8_566 ? Al4 O2B 1.824(9) . ? Al4 O2C 1.851(9) 5 ? Al4 O1B 1.846(10) . ? Al4 O3A 1.982(9) 11 ? Al4 O3C 1.991(11) 12_645 ? Al4 O3B 2.013(9) 6_665 ? Al4 Al5 3.054(7) 12_645 ? Al4 Al3 3.074(6) 11 ? Al4 Al4 3.072(8) 6_665 ? Al4 As2 3.153(5) 16 ? Al4 Al2 3.153(5) 16 ? Al4 As2 3.179(5) 1_655 ? Al4 Al2 3.179(5) 1_655 ? Al4 As1 3.198(7) 11 ? Al4 Al1 3.198(7) 11 ? Al4 W1D 3.79(3) 10_654 ? Al5 O1C 1.838(14) . ? Al5 O2D 1.842(9) . ? Al5 O2D 1.841(9) 5 ? Al5 O3B 1.944(10) 16_565 ? Al5 O3B 1.943(10) 12_655 ? Al5 O3A 1.979(15) 2_665 ? Al5 Al3 3.024(8) 2_665 ? Al5 Al4 3.053(7) 16_565 ? Al5 Al4 3.054(7) 12_655 ? Al5 Al1 3.174(8) 9 ? Al5 As1 3.174(8) 9 ? Al5 Al2 3.169(4) 2_665 ? Al5 Al2 3.170(4) 6_665 ? Al5 As2 3.170(4) 6_665 ? Al5 As2 3.169(4) 2_665 ? Al5 W1B 3.864(13) 10_664 ? O1A Al1 1.693(10) 10 ? O1A As1 1.693(10) 10 ? O1A W2B 2.980(8) 5 ? O1A W2B 2.982(7) . ? O1A Ba3 3.147(11) . ? O1A Ba3 3.145(11) 5 ? O1B Al1 1.696(8) 11 ? O1B As1 1.696(8) 11 ? O1B W1C 2.72(3) 6_665 ? O1B Ba3 3.094(11) 2_665 ? O1B Ba2 3.282(13) 14_655 ? O1C Al1 1.696(11) 9 ? O1C As1 1.696(11) 9 ? O1C W2A 3.067(8) 13 ? O1C W2A 3.065(8) 9 ? O1C Ba2 3.192(10) 9 ? O1C Ba2 3.194(10) 13 ? O2A Al2 1.696(7) 15 ? O2A As2 1.696(7) 15 ? O2A W1B 2.952(9) 4_656 ? O2A Ba1 3.076(8) 11 ? O2B Al2 1.681(8) 16 ? O2B As2 1.681(8) 16 ? O2B W1D 2.80(3) 7_656 ? O2B W1C 2.91(2) 7_656 ? O2B Cu 3.117(11) 5_655 ? O2B Ba3 3.270(13) 2_665 ? O2C Al2 1.680(7) 5_565 ? O2C As2 1.680(7) 5_565 ? O2C Al4 1.851(9) 5 ? O2C W1D 3.05(3) 4_666 ? O2C Cu 3.103(10) 1_565 ? O2C Ba2 3.158(13) 10_565 ? O2D Al2 1.685(7) 6_665 ? O2D As2 1.685(7) 6_665 ? O2D W1A 2.964(9) 4_666 ? O2D W2A 3.017(8) 9 ? O2D Ba2 3.163(12) 9 ? O2D Ba1 3.191(8) 1_665 ? O3A Al4 1.978(9) 15_545 ? O3A Al4 1.982(9) 11_455 ? O3A Al5 1.979(15) 2_665 ? O3A W1B 2.657(17) 9_444 ? O3B Al5 1.943(10) 12_645 ? O3B Al3 1.968(10) 11 ? O3B Al4 2.013(9) 6_665 ? O3B W1D 2.67(4) 13_544 ? O3B W1C 2.70(3) 13_544 ? O3C Al4 1.983(11) 16_565 ? O3C Al4 1.991(11) 12_655 ? O3C Al3 2.012(18) 2_665 ? O3C W1A 2.67(2) 9_554 ? Ba1 W1B 2.789(12) 10_554 ? Ba1 W1B 2.789(12) 9_444 ? Ba1 W1A 2.812(12) 4_556 ? Ba1 W1A 2.812(12) 3_556 ? Ba1 O2A 3.076(8) 15_545 ? Ba1 O2A 3.076(8) 11_455 ? Ba1 O2A 3.076(8) 16_455 ? Ba1 O2A 3.076(8) 12_545 ? Ba1 O2D 3.191(8) 6_665 ? Ba1 O2D 3.191(8) 2_665 ? Ba1 O2D 3.191(8) 5_445 ? Ba1 O2D 3.191(8) 1_445 ? Ba2 W2A 0.85(3) . ? Ba2 O2C 3.158(13) 10_564 ? Ba2 O2C 3.158(13) 12_545 ? Ba2 O2D 3.163(12) 9_444 ? Ba2 O2D 3.163(12) 11_465 ? Ba2 O1C 3.192(10) 11_465 ? Ba2 O1C 3.192(10) 9_444 ? Ba2 O1B 3.282(13) 15_545 ? Ba2 O1B 3.282(13) 14_564 ? Ba2 W1A 3.33(2) 12 ? Ba2 W1A 3.33(2) 10_554 ? Ba2 W1D 3.55(4) 11_455 ? Ba3 W2B 0.88(3) . ? Ba3 W1C 2.40(3) 8_566 ? Ba3 W1C 2.40(3) 5 ? Ba3 O1B 3.094(11) 2_665 ? Ba3 O1B 3.094(11) 4_656 ? Ba3 O1A 3.147(11) 3_566 ? Ba3 O2B 3.270(13) 2_665 ? Ba3 O2B 3.270(13) 4_656 ? Ba3 W1D 3.31(4) 8_566 ? Ba3 W1D 3.31(4) 5 ? Ba3 W1B 3.36(2) 4_656 ? Cu O4 1.77(3) . ? Cu W1D 1.84(4) 4_656 ? Cu W1D 1.84(4) 3_556 ? Cu O5 2.12(3) . ? Cu W1C 2.66(3) 4_656 ? Cu W1C 2.66(3) 3_556 ? Cu O2C 3.103(10) 1_545 ? Cu O2C 3.103(10) 2_665 ? Cu O2B 3.117(11) 5_545 ? Cu O2B 3.117(11) 6_665 ? Cu Cu 3.54(5) 15_545 ? Cu Al4 3.968(6) 5_545 ? O4 Cu 1.77(3) 15_545 ? O4 W1D 2.74(3) 14_554 ? O4 W1D 2.74(3) 13_544 ? O4 W1D 2.74(3) 4_656 ? O4 W1D 2.74(3) 3_556 ? O5 Cu 2.12(3) 3_556 ? O5 W1D 2.59(3) . ? O5 W1D 2.59(3) 3_556 ? O5 W1D 2.59(3) 4_656 ? O5 W1D 2.59(3) 2_655 ? O5 W1C 2.71(3) . ? O5 W1C 2.71(3) 3_556 ? O5 W1C 2.71(3) 4_656 ? O5 W1C 2.71(3) 2_655 ? W1A O3C 2.67(2) 9_445 ? W1A W2A 2.750(10) 14 ? W1A W2A 2.748(10) 10 ? W1A Ba1 2.812(12) 3_556 ? W1A O2D 2.967(9) 8_466 ? W1A O2D 2.964(9) 4_646 ? W1A Ba2 3.33(2) 14 ? W1A Ba2 3.33(2) 10 ? W1A As2 3.523(8) 8_556 ? W1A Al2 3.525(8) 4_556 ? W1A Al2 3.523(8) 8_556 ? W1A As2 3.525(8) 4_556 ? W1B W3 2.568(12) 9 ? W1B O3A 2.657(17) 9 ? W1B W2B 2.753(10) 6_665 ? W1B W2B 2.754(10) 2_665 ? W1B Ba1 2.789(12) 9 ? W1B O2A 2.951(9) 8_566 ? W1B O2A 2.952(9) 4_656 ? W1B Ba3 3.35(2) 6_665 ? W1B Ba3 3.36(2) 2_665 ? W1B As2 3.594(8) 9 ? W1B Al2 3.594(8) 9 ? W1B Al2 3.595(8) 13 ? W1C W1D 1.04(4) . ? W1C Ba3 2.40(3) 5 ? W1C Cu 2.66(3) 3_556 ? W1C O3B 2.70(3) 13_545 ? W1C O1B 2.72(3) 6_665 ? W1C O2B 2.91(2) 8_566 ? W1C W2B 3.10(3) 5 ? W1C Al1 3.31(3) 11 ? W1C As1 3.31(3) 11 ? W1C W1C 3.31(5) 4_656 ? W1C Al2 3.53(2) 10 ? W1D Cu 1.84(4) 3_556 ? W1D O3B 2.67(4) 13_545 ? W1D O4 2.74(3) 3_556 ? W1D O2B 2.80(3) 8_566 ? W1D O2C 3.05(3) 4_646 ? W1D Ba3 3.31(4) 5 ? W1D As2 3.47(3) 10 ? W1D Al2 3.47(3) 10 ? W1D Ba2 3.55(4) 9_545 ? W1D As2 3.59(3) 7_656 ? W2A W1A 2.748(10) 12 ? W2A W1A 2.748(10) 10_554 ? W2A O2D 3.017(8) 9_444 ? W2A O2D 3.017(8) 11_465 ? W2A O1C 3.065(8) 9_444 ? W2A O1C 3.065(8) 11_465 ? W2A Al5 3.947(6) 11_465 ? W2A Al5 3.947(6) 9_444 ? W2A W2A 4.189(15) 6_665 ? W2A W2A 4.189(15) 5 ? W2A W1D 4.24(3) 11_455 ? W2B W1B 2.754(10) 4_656 ? W2B W1B 2.754(10) 2_665 ? W2B W3 2.936(11) 9 ? W2B O1A 2.982(8) 3_566 ? W2B W1C 3.10(3) 8_566 ? W2B W1C 3.10(3) 5 ? W2B Al3 3.965(5) 3_566 ? W2B W1D 4.02(3) 8_566 ? W2B W1D 4.02(3) 5 ? W3 W1B 2.568(12) 9_444 ? W3 W1B 2.568(12) 12_545 ? W3 W1B 2.568(12) 11_455 ? W3 W1B 2.568(12) 10_554 ? W3 W2B 2.936(11) 14_554 ? W3 W2B 2.936(11) 13_444 ? W3 W2B 2.936(11) 10_554 ? W3 W2B 2.936(11) 9_444 ? W3 Ba3 3.82(3) 13_444 ? W3 Ba3 3.82(3) 9_444 ? W3 Ba3 3.82(3) 14_554 ? W3 Ba3 3.82(3) 10_554 ? 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 O1A As1 O1C 111.2(6) 10_554 9_444 ? O1A As1 O1B 109.3(3) 10_554 15_545 ? O1C As1 O1B 108.1(4) 9_444 15_545 ? O1A As1 O1B 109.3(3) 10_554 11_455 ? O1C As1 O1B 108.2(4) 9_444 11_455 ? O1B As1 O1B 110.7(6) 15_545 11_455 ? O1A As1 Al5 84.0(4) 10_554 9_444 ? O1C As1 Al5 27.2(4) 9_444 9_444 ? O1B As1 Al5 119.7(3) 15_545 9_444 ? O1B As1 Al5 119.6(3) 11_455 9_444 ? O1A As1 Al3 27.2(4) 10_554 10_554 ? O1C As1 Al3 84.0(4) 9_444 10_554 ? O1B As1 Al3 120.4(3) 15_545 10_554 ? O1B As1 Al3 120.3(3) 11_455 10_554 ? Al5 As1 Al3 56.77(18) 9_444 10_554 ? O1A As1 Al4 121.9(3) 10_554 11_455 ? O1C As1 Al4 117.5(3) 9_444 11_455 ? O1B As1 Al4 84.1(3) 15_545 11_455 ? O1B As1 Al4 26.7(3) 11_455 11_455 ? Al5 As1 Al4 138.69(10) 9_444 11_455 ? Al3 As1 Al4 142.20(9) 10_554 11_455 ? O1A As1 Al4 121.9(3) 10_554 15_545 ? O1C As1 Al4 117.4(3) 9_444 15_545 ? O1B As1 Al4 26.7(3) 15_545 15_545 ? O1B As1 Al4 84.1(3) 11_455 15_545 ? Al5 As1 Al4 138.72(10) 9_444 15_545 ? Al3 As1 Al4 142.22(9) 10_554 15_545 ? Al4 As1 Al4 57.42(16) 11_455 15_545 ? O1A As1 W1C 70.7(4) 10_554 15_545 ? O1C As1 W1C 87.6(5) 9_444 15_545 ? O1B As1 W1C 162.4(6) 15_545 15_545 ? O1B As1 W1C 55.1(5) 11_455 15_545 ? Al5 As1 W1C 77.9(5) 9_444 15_545 ? Al3 As1 W1C 68.0(4) 10_554 15_545 ? Al4 As1 W1C 81.5(4) 11_455 15_545 ? Al4 As1 W1C 138.0(5) 15_545 15_545 ? O1A As1 W1C 70.6(4) 10_554 11_455 ? O1C As1 W1C 87.5(5) 9_444 11_455 ? O1B As1 W1C 55.1(5) 15_545 11_455 ? O1B As1 W1C 162.4(6) 11_455 11_455 ? Al5 As1 W1C 78.0(5) 9_444 11_455 ? Al3 As1 W1C 68.0(4) 10_554 11_455 ? Al4 As1 W1C 138.0(5) 11_455 11_455 ? Al4 As1 W1C 81.5(4) 15_545 11_455 ? W1C As1 W1C 136.0(8) 15_545 11_455 ? O1A As1 Ba3 55.6(4) 10_554 10_554 ? O1C As1 Ba3 126.0(4) 9_444 10_554 ? O1B As1 Ba3 125.8(4) 15_545 10_554 ? O1B As1 Ba3 53.8(4) 11_455 10_554 ? Al5 As1 Ba3 110.4(2) 9_444 10_554 ? Al3 As1 Ba3 71.60(17) 10_554 10_554 ? Al4 As1 Ba3 70.64(18) 11_455 10_554 ? Al4 As1 Ba3 110.8(2) 15_545 10_554 ? W1C As1 Ba3 38.8(6) 15_545 10_554 ? W1C As1 Ba3 123.2(6) 11_455 10_554 ? O1A As1 Ba3 55.5(4) 10_554 14_554 ? O1C As1 Ba3 125.9(4) 9_444 14_554 ? O1B As1 Ba3 53.8(4) 15_545 14_554 ? O1B As1 Ba3 125.8(4) 11_455 14_554 ? Al5 As1 Ba3 110.4(2) 9_444 14_554 ? Al3 As1 Ba3 71.62(17) 10_554 14_554 ? Al4 As1 Ba3 110.8(2) 11_455 14_554 ? Al4 As1 Ba3 70.64(18) 15_545 14_554 ? W1C As1 Ba3 123.2(6) 15_545 14_554 ? W1C As1 Ba3 38.8(6) 11_455 14_554 ? Ba3 As1 Ba3 91.3(9) 10_554 14_554 ? O2C As2 O2B 108.1(4) 5_455 15_545 ? O2C As2 O2D 109.9(5) 5_455 6_665 ? O2B As2 O2D 112.0(4) 15_545 6_665 ? O2C As2 O2A 112.0(4) 5_455 16_455 ? O2B As2 O2A 109.5(5) 15_545 16_455 ? O2D As2 O2A 105.4(4) 6_665 16_455 ? O2C As2 Al4 120.8(3) 5_455 15_545 ? O2B As2 Al4 27.1(3) 15_545 15_545 ? O2D As2 Al4 85.0(3) 6_665 15_545 ? O2A As2 Al4 118.5(3) 16_455 15_545 ? O2C As2 Al3 85.0(3) 5_455 11_455 ? O2B As2 Al3 117.9(3) 15_545 11_455 ? O2D As2 Al3 119.6(3) 6_665 11_455 ? O2A As2 Al3 27.1(3) 16_455 11_455 ? Al4 As2 Al3 137.55(14) 15_545 11_455 ? O2C As2 Al4 27.2(3) 5_455 1_455 ? O2B As2 Al4 117.6(3) 15_545 1_455 ? O2D As2 Al4 122.0(3) 6_665 1_455 ? O2A As2 Al4 84.9(3) 16_455 1_455 ? Al4 As2 Al4 139.87(13) 15_545 1_455 ? Al3 As2 Al4 57.87(12) 11_455 1_455 ? O2C As2 Al5 120.2(3) 5_455 2_665 ? O2B As2 Al5 84.8(3) 15_545 2_665 ? O2D As2 Al5 27.3(3) 6_665 2_665 ? O2A As2 Al5 117.8(3) 16_455 2_665 ? Al4 As2 Al5 57.74(13) 15_545 2_665 ? Al3 As2 Al5 140.48(13) 11_455 2_665 ? Al4 As2 Al5 142.09(14) 1_455 2_665 ? O2C As2 W1D 75.4(6) 5_455 10_554 ? O2B As2 W1D 53.2(7) 15_545 10_554 ? O2D As2 W1D 164.8(7) 6_665 10_554 ? O2A As2 W1D 84.8(6) 16_455 10_554 ? Al4 As2 W1D 80.2(6) 15_545 10_554 ? Al3 As2 W1D 74.4(6) 11_455 10_554 ? Al4 As2 W1D 69.3(6) 1_455 10_554 ? Al5 As2 W1D 137.7(6) 2_665 10_554 ? O2C As2 W1A 82.7(4) 5_455 4_556 ? O2B As2 W1A 167.5(3) 15_545 4_556 ? O2D As2 W1A 57.0(3) 6_665 4_556 ? O2A As2 W1A 70.7(3) 16_455 4_556 ? Al4 As2 W1A 141.3(2) 15_545 4_556 ? Al3 As2 W1A 68.29(19) 11_455 4_556 ? Al4 As2 W1A 74.9(2) 1_455 4_556 ? Al5 As2 W1A 84.2(2) 2_665 4_556 ? W1D As2 W1A 138.1(7) 10_554 4_556 ? O2C As2 W1C 89.4(5) 5_455 10_554 ? O2B As2 W1C 54.9(5) 15_545 10_554 ? O2D As2 W1C 160.0(5) 6_665 10_554 ? O2A As2 W1C 70.1(5) 16_455 10_554 ? Al4 As2 W1C 80.7(4) 15_545 10_554 ? Al3 As2 W1C 65.3(4) 11_455 10_554 ? Al4 As2 W1C 77.5(4) 1_455 10_554 ? Al5 As2 W1C 136.9(4) 2_665 10_554 ? W1D As2 W1C 17.1(6) 10_554 10_554 ? W1A As2 W1C 133.5(5) 4_556 10_554 ? O2C As2 W1D 57.7(6) 5_455 8_566 ? O2B As2 W1D 71.3(6) 15_545 8_566 ? O2D As2 W1D 84.6(6) 6_665 8_566 ? O2A As2 W1D 168.2(6) 16_455 8_566 ? Al4 As2 W1D 67.9(5) 15_545 8_566 ? Al3 As2 W1D 141.7(6) 11_455 8_566 ? Al4 As2 W1D 84.4(6) 1_455 8_566 ? Al5 As2 W1D 73.9(6) 2_665 8_566 ? W1D As2 W1D 86.7(10) 10_554 8_566 ? W1A As2 W1D 111.1(5) 4_556 8_566 ? W1C As2 W1D 102.6(7) 10_554 8_566 ? O2A Al3 O2A 92.4(5) 5 . ? O2A Al3 O1A 96.9(4) 5 . ? O2A Al3 O1A 97.0(4) . . ? O2A Al3 O3B 94.4(4) 5 15_545 ? O2A Al3 O3B 167.6(4) . 15_545 ? O1A Al3 O3B 92.5(4) . 15_545 ? O2A Al3 O3B 167.6(4) 5 11_455 ? O2A Al3 O3B 94.4(4) . 11_455 ? O1A Al3 O3B 92.5(4) . 11_455 ? O3B Al3 O3B 77.1(5) 15_545 11_455 ? O2A Al3 O3C 91.4(5) 5 2_665 ? O2A Al3 O3C 91.3(5) . 2_665 ? O1A Al3 O3C 168.0(7) . 2_665 ? O3B Al3 O3C 78.3(5) 15_545 2_665 ? O3B Al3 O3C 78.1(5) 11_455 2_665 ? O2A Al3 Al5 133.4(3) 5 2_665 ? O2A Al3 Al5 133.5(3) . 2_665 ? O1A Al3 Al5 86.2(4) . 2_665 ? O3B Al3 Al5 39.1(3) 15_545 2_665 ? O3B Al3 Al5 39.1(3) 11_455 2_665 ? O3C Al3 Al5 81.8(5) 2_665 2_665 ? O2A Al3 Al4 130.6(4) 5 15_545 ? O2A Al3 Al4 85.9(3) . 15_545 ? O1A Al3 Al4 132.4(3) . 15_545 ? O3B Al3 Al4 81.8(3) 15_545 15_545 ? O3B Al3 Al4 40.0(3) 11_455 15_545 ? O3C Al3 Al4 39.4(3) 2_665 15_545 ? Al5 Al3 Al4 60.08(16) 2_665 15_545 ? O2A Al3 Al4 85.9(3) 5 11_455 ? O2A Al3 Al4 130.6(4) . 11_455 ? O1A Al3 Al4 132.3(3) . 11_455 ? O3B Al3 Al4 40.0(3) 15_545 11_455 ? O3B Al3 Al4 81.8(3) 11_455 11_455 ? O3C Al3 Al4 39.6(3) 2_665 11_455 ? Al5 Al3 Al4 60.09(16) 2_665 11_455 ? Al4 Al3 Al4 59.96(19) 15_545 11_455 ? O2A Al3 As2 24.9(2) 5 11 ? O2A Al3 As2 109.5(3) . 11 ? O1A Al3 As2 111.47(17) . 11 ? O3B Al3 As2 74.1(3) 15_545 11 ? O3B Al3 As2 142.9(3) 11_455 11 ? O3C Al3 As2 73.6(2) 2_665 11 ? Al5 Al3 As2 112.27(12) 2_665 11 ? Al4 Al3 As2 112.10(19) 15_545 11 ? Al4 Al3 As2 61.11(10) 11_455 11 ? O2A Al3 Al2 109.5(3) 5 15 ? O2A Al3 Al2 24.9(2) . 15 ? O1A Al3 Al2 111.57(17) . 15 ? O3B Al3 Al2 142.9(3) 15_545 15 ? O3B Al3 Al2 74.1(3) 11_455 15 ? O3C Al3 Al2 73.3(2) 2_665 15 ? Al5 Al3 Al2 112.26(12) 2_665 15 ? Al4 Al3 Al2 61.13(10) 15_545 15 ? Al4 Al3 Al2 112.11(19) 11_455 15 ? As2 Al3 Al2 118.60(19) 11 15 ? O2A Al3 Al2 24.9(2) 5 11 ? O2A Al3 Al2 109.5(3) . 11 ? O1A Al3 Al2 111.47(17) . 11 ? O3B Al3 Al2 74.1(3) 15_545 11 ? O3B Al3 Al2 142.9(3) 11_455 11 ? O3C Al3 Al2 73.6(2) 2_665 11 ? Al5 Al3 Al2 112.27(12) 2_665 11 ? Al4 Al3 Al2 112.10(19) 15_545 11 ? Al4 Al3 Al2 61.11(10) 11_455 11 ? As2 Al3 Al2 0.00(4) 11 11 ? Al2 Al3 Al2 118.60(19) 15 11 ? O2A Al3 As2 109.5(3) 5 15 ? O2A Al3 As2 24.9(2) . 15 ? O1A Al3 As2 111.57(17) . 15 ? O3B Al3 As2 142.9(3) 15_545 15 ? O3B Al3 As2 74.1(3) 11_455 15 ? O3C Al3 As2 73.3(2) 2_665 15 ? Al5 Al3 As2 112.26(12) 2_665 15 ? Al4 Al3 As2 61.13(10) 15_545 15 ? Al4 Al3 As2 112.11(19) 11_455 15 ? As2 Al3 As2 118.60(19) 11 15 ? Al2 Al3 As2 0.00(4) 15 15 ? Al2 Al3 As2 118.60(19) 11 15 ? O2A Al3 Al1 113.3(3) 5 10 ? O2A Al3 Al1 113.3(3) . 10 ? O1A Al3 Al1 24.8(3) . 10 ? O3B Al3 Al1 73.3(3) 15_545 10 ? O3B Al3 Al1 73.3(3) 11_455 10 ? O3C Al3 Al1 143.2(5) 2_665 10 ? Al5 Al3 Al1 61.41(17) 2_665 10 ? Al4 Al3 Al1 112.54(17) 15_545 10 ? Al4 Al3 Al1 112.53(17) 11_455 10 ? As2 Al3 Al1 118.79(10) 11 10 ? Al2 Al3 Al1 118.82(10) 15 10 ? Al2 Al3 Al1 118.79(10) 11 10 ? As2 Al3 Al1 118.82(10) 15 10 ? O2A Al3 As1 113.3(3) 5 10 ? O2A Al3 As1 113.3(3) . 10 ? O1A Al3 As1 24.8(3) . 10 ? O3B Al3 As1 73.3(3) 15_545 10 ? O3B Al3 As1 73.3(3) 11_455 10 ? O3C Al3 As1 143.2(5) 2_665 10 ? Al5 Al3 As1 61.41(17) 2_665 10 ? Al4 Al3 As1 112.54(17) 15_545 10 ? Al4 Al3 As1 112.53(17) 11_455 10 ? As2 Al3 As1 118.79(10) 11 10 ? Al2 Al3 As1 118.82(10) 15 10 ? Al2 Al3 As1 118.79(10) 11 10 ? As2 Al3 As1 118.82(10) 15 10 ? Al1 Al3 As1 0.00(6) 10 10 ? O2A Al3 W1C 145.4(5) 5 8_566 ? O2A Al3 W1C 66.7(5) . 8_566 ? O1A Al3 W1C 61.1(4) . 8_566 ? O3B Al3 W1C 111.7(5) 15_545 8_566 ? O3B Al3 W1C 46.9(5) 11_455 8_566 ? O3C Al3 W1C 115.1(5) 2_665 8_566 ? Al5 Al3 W1C 75.0(4) 2_665 8_566 ? Al4 Al3 W1C 77.3(4) 15_545 8_566 ? Al4 Al3 W1C 128.7(5) 11_455 8_566 ? As2 Al3 W1C 170.0(5) 11 8_566 ? Al2 Al3 W1C 62.1(4) 15 8_566 ? Al2 Al3 W1C 170.0(5) 11 8_566 ? As2 Al3 W1C 62.1(4) 15 8_566 ? Al1 Al3 W1C 57.7(4) 10 8_566 ? As1 Al3 W1C 57.7(4) 10 8_566 ? O2B Al4 O2C 95.9(4) . 5 ? O2B Al4 O1B 96.8(4) . . ? O2C Al4 O1B 95.7(4) 5 . ? O2B Al4 O3A 93.8(4) . 11 ? O2C Al4 O3A 166.5(4) 5 11 ? O1B Al4 O3A 92.4(5) . 11 ? O2B Al4 O3C 167.5(5) . 12_645 ? O2C Al4 O3C 91.8(5) 5 12_645 ? O1B Al4 O3C 92.3(5) . 12_645 ? O3A Al4 O3C 77.2(4) 11 12_645 ? O2B Al4 O3B 91.9(4) . 6_665 ? O2C Al4 O3B 93.3(4) 5 6_665 ? O1B Al4 O3B 166.8(4) . 6_665 ? O3A Al4 O3B 77.0(5) 11 6_665 ? O3C Al4 O3B 77.7(5) 12_645 6_665 ? O2B Al4 Al5 86.1(3) . 12_645 ? O2C Al4 Al5 131.9(3) 5 12_645 ? O1B Al4 Al5 131.9(3) . 12_645 ? O3A Al4 Al5 39.5(4) 11 12_645 ? O3C Al4 Al5 81.3(4) 12_645 12_645 ? O3B Al4 Al5 38.7(3) 6_665 12_645 ? O2B Al4 Al3 130.6(4) . 11 ? O2C Al4 Al3 85.5(3) 5 11 ? O1B Al4 Al3 132.3(3) . 11 ? O3A Al4 Al3 81.1(4) 11 11 ? O3C Al4 Al3 40.1(5) 12_645 11 ? O3B Al4 Al3 38.9(3) 6_665 11 ? Al5 Al4 Al3 59.13(18) 12_645 11 ? O2B Al4 Al4 132.8(3) . 6_665 ? O2C Al4 Al4 130.9(3) 5 6_665 ? O1B Al4 Al4 85.6(3) . 6_665 ? O3A Al4 Al4 39.1(3) 11 6_665 ? O3C Al4 Al4 39.3(3) 12_645 6_665 ? O3B Al4 Al4 81.2(3) 6_665 6_665 ? Al5 Al4 Al4 59.78(10) 12_645 6_665 ? Al3 Al4 Al4 60.01(10) 11 6_665 ? O2B Al4 As2 24.8(3) . 16 ? O2C Al4 As2 112.8(3) 5 16 ? O1B Al4 As2 111.6(3) . 16 ? O3A Al4 As2 73.8(3) 11 16 ? O3C Al4 As2 142.8(4) 12_645 16 ? O3B Al4 As2 73.5(3) 6_665 16 ? Al5 Al4 As2 61.40(10) 12_645 16 ? Al3 Al4 As2 111.66(17) 11 16 ? Al4 Al4 As2 112.06(7) 6_665 16 ? O2B Al4 Al2 24.8(3) . 16 ? O2C Al4 Al2 112.8(3) 5 16 ? O1B Al4 Al2 111.6(3) . 16 ? O3A Al4 Al2 73.8(3) 11 16 ? O3C Al4 Al2 142.8(4) 12_645 16 ? O3B Al4 Al2 73.5(3) 6_665 16 ? Al5 Al4 Al2 61.40(10) 12_645 16 ? Al3 Al4 Al2 111.66(17) 11 16 ? Al4 Al4 Al2 112.06(7) 6_665 16 ? As2 Al4 Al2 0.00(4) 16 16 ? O2B Al4 As2 110.4(3) . 1_655 ? O2C Al4 As2 24.5(2) 5 1_655 ? O1B Al4 As2 112.3(3) . 1_655 ? O3A Al4 As2 142.1(4) 11 1_655 ? O3C Al4 As2 73.7(4) 12_645 1_655 ? O3B Al4 As2 73.5(3) 6_665 1_655 ? Al5 Al4 As2 111.39(17) 12_645 1_655 ? Al3 Al4 As2 61.02(10) 11 1_655 ? Al4 Al4 As2 112.07(7) 6_665 1_655 ? As2 Al4 As2 118.59(14) 16 1_655 ? Al2 Al4 As2 118.59(14) 16 1_655 ? O2B Al4 Al2 110.4(3) . 1_655 ? O2C Al4 Al2 24.5(2) 5 1_655 ? O1B Al4 Al2 112.3(3) . 1_655 ? O3A Al4 Al2 142.1(4) 11 1_655 ? O3C Al4 Al2 73.7(4) 12_645 1_655 ? O3B Al4 Al2 73.5(3) 6_665 1_655 ? Al5 Al4 Al2 111.39(17) 12_645 1_655 ? Al3 Al4 Al2 61.02(10) 11 1_655 ? Al4 Al4 Al2 112.07(7) 6_665 1_655 ? As2 Al4 Al2 118.59(14) 16 1_655 ? Al2 Al4 Al2 118.59(14) 16 1_655 ? As2 Al4 Al2 0.00(4) 1_655 1_655 ? O2B Al4 As1 113.2(3) . 11 ? O2C Al4 As1 110.4(3) 5 11 ? O1B Al4 As1 24.4(2) . 11 ? O3A Al4 As1 74.0(4) 11 11 ? O3C Al4 As1 73.0(5) 12_645 11 ? O3B Al4 As1 142.4(3) 6_665 11 ? Al5 Al4 As1 112.65(15) 12_645 11 ? Al3 Al4 As1 112.29(14) 11 11 ? Al4 Al4 As1 61.29(8) 6_665 11 ? As2 Al4 As1 119.28(13) 16 11 ? Al2 Al4 As1 119.28(13) 16 11 ? As2 Al4 As1 118.59(13) 1_655 11 ? Al2 Al4 As1 118.59(13) 1_655 11 ? O2B Al4 Al1 113.2(3) . 11 ? O2C Al4 Al1 110.4(3) 5 11 ? O1B Al4 Al1 24.4(2) . 11 ? O3A Al4 Al1 74.0(4) 11 11 ? O3C Al4 Al1 73.0(5) 12_645 11 ? O3B Al4 Al1 142.4(3) 6_665 11 ? Al5 Al4 Al1 112.65(15) 12_645 11 ? Al3 Al4 Al1 112.29(14) 11 11 ? Al4 Al4 Al1 61.29(8) 6_665 11 ? As2 Al4 Al1 119.28(13) 16 11 ? Al2 Al4 Al1 119.28(13) 16 11 ? As2 Al4 Al1 118.59(13) 1_655 11 ? Al2 Al4 Al1 118.59(13) 1_655 11 ? As1 Al4 Al1 0.0 11 11 ? O2B Al4 W1D 65.3(6) . 10_654 ? O2C Al4 W1D 65.3(6) 5 10_654 ? O1B Al4 W1D 150.7(6) . 10_654 ? O3A Al4 W1D 110.8(6) 11 10_654 ? O3C Al4 W1D 109.5(7) 12_645 10_654 ? O3B Al4 W1D 42.5(6) 6_665 10_654 ? Al5 Al4 W1D 72.4(5) 12_645 10_654 ? Al3 Al4 W1D 71.0(5) 11 10_654 ? Al4 Al4 W1D 123.6(5) 6_665 10_654 ? As2 Al4 W1D 61.6(5) 16 10_654 ? Al2 Al4 W1D 61.6(5) 16 10_654 ? As2 Al4 W1D 58.9(5) 1_655 10_654 ? Al2 Al4 W1D 58.9(5) 1_655 10_654 ? As1 Al4 W1D 174.8(5) 11 10_654 ? Al1 Al4 W1D 174.8(5) 11 10_654 ? O1C Al5 O2D 96.0(4) . . ? O1C Al5 O2D 96.1(4) . 5 ? O2D Al5 O2D 92.8(6) . 5 ? O1C Al5 O3B 93.0(4) . 16_565 ? O2D Al5 O3B 93.7(4) . 16_565 ? O2D Al5 O3B 168.2(5) 5 16_565 ? O1C Al5 O3B 93.1(4) . 12_655 ? O2D Al5 O3B 168.2(5) . 12_655 ? O2D Al5 O3B 93.8(4) 5 12_655 ? O3B Al5 O3B 78.3(5) 16_565 12_655 ? O1C Al5 O3A 169.2(6) . 2_665 ? O2D Al5 O3A 91.4(4) . 2_665 ? O2D Al5 O3A 91.3(4) 5 2_665 ? O3B Al5 O3A 78.7(5) 16_565 2_665 ? O3B Al5 O3A 78.6(5) 12_655 2_665 ? O1C Al5 Al3 86.8(4) . 2_665 ? O2D Al5 Al3 133.3(3) . 2_665 ? O2D Al5 Al3 133.4(3) 5 2_665 ? O3B Al5 Al3 39.7(3) 16_565 2_665 ? O3B Al5 Al3 39.7(3) 12_655 2_665 ? O3A Al5 Al3 82.4(4) 2_665 2_665 ? O1C Al5 Al4 133.3(3) . 16_565 ? O2D Al5 Al4 130.7(4) . 16_565 ? O2D Al5 Al4 85.6(3) 5 16_565 ? O3B Al5 Al4 82.7(3) 16_565 16_565 ? O3B Al5 Al4 40.3(3) 12_655 16_565 ? O3A Al5 Al4 39.5(3) 2_665 16_565 ? Al3 Al5 Al4 60.78(17) 2_665 16_565 ? O1C Al5 Al4 133.2(3) . 12_655 ? O2D Al5 Al4 85.6(3) . 12_655 ? O2D Al5 Al4 130.7(4) 5 12_655 ? O3B Al5 Al4 40.3(3) 16_565 12_655 ? O3B Al5 Al4 82.7(3) 12_655 12_655 ? O3A Al5 Al4 39.6(3) 2_665 12_655 ? Al3 Al5 Al4 60.78(17) 2_665 12_655 ? Al4 Al5 Al4 60.4(2) 16_565 12_655 ? O1C Al5 Al1 25.0(3) . 9 ? O2D Al5 Al1 112.5(4) . 9 ? O2D Al5 Al1 112.5(4) 5 9 ? O3B Al5 Al1 73.8(3) 16_565 9 ? O3B Al5 Al1 73.9(3) 12_655 9 ? O3A Al5 Al1 144.3(5) 2_665 9 ? Al3 Al5 Al1 61.82(16) 2_665 9 ? Al4 Al5 Al1 113.47(18) 16_565 9 ? Al4 Al5 Al1 113.44(18) 12_655 9 ? O1C Al5 As1 25.0(3) . 9 ? O2D Al5 As1 112.5(4) . 9 ? O2D Al5 As1 112.5(4) 5 9 ? O3B Al5 As1 73.8(3) 16_565 9 ? O3B Al5 As1 73.9(3) 12_655 9 ? O3A Al5 As1 144.3(5) 2_665 9 ? Al3 Al5 As1 61.82(16) 2_665 9 ? Al4 Al5 As1 113.47(18) 16_565 9 ? Al4 Al5 As1 113.44(18) 12_655 9 ? Al1 Al5 As1 0.00(5) 9 9 ? O1C Al5 Al2 111.23(19) . 2_665 ? O2D Al5 Al2 109.6(4) . 2_665 ? O2D Al5 Al2 24.8(2) 5 2_665 ? O3B Al5 Al2 143.6(3) 16_565 2_665 ? O3B Al5 Al2 73.8(3) 12_655 2_665 ? O3A Al5 Al2 73.3(2) 2_665 2_665 ? Al3 Al5 Al2 112.60(14) 2_665 2_665 ? Al4 Al5 Al2 60.88(11) 16_565 2_665 ? Al4 Al5 Al2 112.1(2) 12_655 2_665 ? Al1 Al5 Al2 118.79(11) 9 2_665 ? As1 Al5 Al2 118.79(11) 9 2_665 ? O1C Al5 Al2 111.10(19) . 6_665 ? O2D Al5 Al2 24.8(2) . 6_665 ? O2D Al5 Al2 109.6(4) 5 6_665 ? O3B Al5 Al2 73.8(3) 16_565 6_665 ? O3B Al5 Al2 143.5(3) 12_655 6_665 ? O3A Al5 Al2 73.4(2) 2_665 6_665 ? Al3 Al5 Al2 112.57(14) 2_665 6_665 ? Al4 Al5 Al2 112.1(2) 16_565 6_665 ? Al4 Al5 Al2 60.85(11) 12_655 6_665 ? Al1 Al5 Al2 118.73(11) 9 6_665 ? As1 Al5 Al2 118.73(11) 9 6_665 ? Al2 Al5 Al2 118.27(19) 2_665 6_665 ? O1C Al5 As2 111.10(19) . 6_665 ? O2D Al5 As2 24.8(2) . 6_665 ? O2D Al5 As2 109.6(4) 5 6_665 ? O3B Al5 As2 73.8(3) 16_565 6_665 ? O3B Al5 As2 143.5(3) 12_655 6_665 ? O3A Al5 As2 73.4(2) 2_665 6_665 ? Al3 Al5 As2 112.57(14) 2_665 6_665 ? Al4 Al5 As2 112.1(2) 16_565 6_665 ? Al4 Al5 As2 60.85(11) 12_655 6_665 ? Al1 Al5 As2 118.73(11) 9 6_665 ? As1 Al5 As2 118.73(11) 9 6_665 ? Al2 Al5 As2 118.27(19) 2_665 6_665 ? Al2 Al5 As2 0.00(4) 6_665 6_665 ? O1C Al5 As2 111.23(19) . 2_665 ? O2D Al5 As2 109.6(4) . 2_665 ? O2D Al5 As2 24.8(2) 5 2_665 ? O3B Al5 As2 143.6(3) 16_565 2_665 ? O3B Al5 As2 73.8(3) 12_655 2_665 ? O3A Al5 As2 73.3(2) 2_665 2_665 ? Al3 Al5 As2 112.60(14) 2_665 2_665 ? Al4 Al5 As2 60.88(11) 16_565 2_665 ? Al4 Al5 As2 112.1(2) 12_655 2_665 ? Al1 Al5 As2 118.79(11) 9 2_665 ? As1 Al5 As2 118.79(11) 9 2_665 ? Al2 Al5 As2 0.00(4) 2_665 2_665 ? Al2 Al5 As2 118.27(19) 6_665 2_665 ? As2 Al5 As2 118.27(19) 6_665 2_665 ? O1C Al5 W1B 151.2(4) . 10_664 ? O2D Al5 W1B 65.1(3) . 10_664 ? O2D Al5 W1B 65.1(3) 5 10_664 ? O3B Al5 W1B 109.0(4) 16_565 10_664 ? O3B Al5 W1B 109.1(4) 12_655 10_664 ? O3A Al5 W1B 39.6(4) 2_665 10_664 ? Al3 Al5 W1B 122.0(3) 2_665 10_664 ? Al4 Al5 W1B 69.8(2) 16_565 10_664 ? Al4 Al5 W1B 69.8(2) 12_655 10_664 ? Al1 Al5 W1B 176.1(3) 9 10_664 ? As1 Al5 W1B 176.1(3) 9 10_664 ? Al2 Al5 W1B 60.52(10) 2_665 10_664 ? Al2 Al5 W1B 60.53(10) 6_665 10_664 ? As2 Al5 W1B 60.53(10) 6_665 10_664 ? As2 Al5 W1B 60.52(10) 2_665 10_664 ? Al1 O1A As1 0.00(9) 10 10 ? Al1 O1A Al3 128.0(6) 10 . ? As1 O1A Al3 128.0(6) 10 . ? Al1 O1A W2B 108.7(4) 10 5 ? As1 O1A W2B 108.7(4) 10 5 ? Al3 O1A W2B 108.1(3) . 5 ? Al1 O1A W2B 108.6(4) 10 . ? As1 O1A W2B 108.6(4) 10 . ? Al3 O1A W2B 108.0(3) . . ? W2B O1A W2B 88.3(5) 5 . ? Al1 O1A Ba3 98.1(4) 10 . ? As1 O1A Ba3 98.1(4) 10 . ? Al3 O1A Ba3 107.5(2) . . ? W2B O1A Ba3 103.7(6) 5 . ? W2B O1A Ba3 16.3(5) . . ? Al1 O1A Ba3 98.2(4) 10 5 ? As1 O1A Ba3 98.2(4) 10 5 ? Al3 O1A Ba3 107.6(2) . 5 ? W2B O1A Ba3 16.3(5) 5 5 ? W2B O1A Ba3 103.7(6) . 5 ? Ba3 O1A Ba3 118.3(10) . 5 ? Al1 O1B As1 0.0 11 11 ? Al1 O1B Al4 129.0(5) 11 . ? As1 O1B Al4 129.0(5) 11 . ? Al1 O1B W1C 94.2(6) 11 6_665 ? As1 O1B W1C 94.2(6) 11 6_665 ? Al4 O1B W1C 136.1(7) . 6_665 ? Al1 O1B Ba3 100.0(5) 11 2_665 ? As1 O1B Ba3 100.0(5) 11 2_665 ? Al4 O1B Ba3 107.9(3) . 2_665 ? W1C O1B Ba3 48.2(7) 6_665 2_665 ? Al1 O1B Ba2 99.1(5) 11 14_655 ? As1 O1B Ba2 99.1(5) 11 14_655 ? Al4 O1B Ba2 103.1(3) . 14_655 ? W1C O1B Ba2 73.2(7) 6_665 14_655 ? Ba3 O1B Ba2 119.0(6) 2_665 14_655 ? Al1 O1C As1 0.00(9) 9 9 ? Al1 O1C Al5 127.8(6) 9 . ? As1 O1C Al5 127.8(6) 9 . ? Al1 O1C W2A 112.9(4) 9 13 ? As1 O1C W2A 112.9(4) 9 13 ? Al5 O1C W2A 104.3(3) . 13 ? Al1 O1C W2A 113.0(4) 9 9 ? As1 O1C W2A 113.0(4) 9 9 ? Al5 O1C W2A 104.4(3) . 9 ? W2A O1C W2A 86.2(5) 13 9 ? Al1 O1C Ba2 102.6(5) 9 9 ? As1 O1C Ba2 102.6(5) 9 9 ? Al5 O1C Ba2 104.8(3) . 9 ? W2A O1C Ba2 100.9(7) 13 9 ? W2A O1C Ba2 15.4(5) 9 9 ? Al1 O1C Ba2 102.5(5) 9 13 ? As1 O1C Ba2 102.5(5) 9 13 ? Al5 O1C Ba2 104.7(3) . 13 ? W2A O1C Ba2 15.4(5) 13 13 ? W2A O1C Ba2 100.9(7) 9 13 ? Ba2 O1C Ba2 115.2(10) 9 13 ? Al2 O2A As2 0.00(6) 15 15 ? Al2 O2A Al3 128.0(5) 15 . ? As2 O2A Al3 128.0(5) 15 . ? Al2 O2A W1B 97.7(4) 15 4_656 ? As2 O2A W1B 97.7(4) 15 4_656 ? Al3 O2A W1B 134.3(4) . 4_656 ? Al2 O2A Ba1 104.0(3) 15 11 ? As2 O2A Ba1 104.0(3) 15 11 ? Al3 O2A Ba1 107.6(3) . 11 ? W1B O2A Ba1 55.1(2) 4_656 11 ? Al2 O2B As2 0.00(6) 16 16 ? Al2 O2B Al4 128.2(5) 16 . ? As2 O2B Al4 128.2(5) 16 . ? Al2 O2B W1D 98.1(8) 16 7_656 ? As2 O2B W1D 98.1(8) 16 7_656 ? Al4 O2B W1D 133.7(8) . 7_656 ? Al2 O2B W1C 97.0(6) 16 7_656 ? As2 O2B W1C 97.0(6) 16 7_656 ? Al4 O2B W1C 131.5(7) . 7_656 ? W1D O2B W1C 20.9(7) 7_656 7_656 ? Al2 O2B Cu 122.8(4) 16 5_655 ? As2 O2B Cu 122.8(4) 16 5_655 ? Al4 O2B Cu 103.7(3) . 5_655 ? W1D O2B Cu 35.8(8) 7_656 5_655 ? W1C O2B Cu 52.2(6) 7_656 5_655 ? Al2 O2B Ba3 101.6(5) 16 2_665 ? As2 O2B Ba3 101.6(5) 16 2_665 ? Al4 O2B Ba3 101.9(4) . 2_665 ? W1D O2B Ba3 65.6(7) 7_656 2_665 ? W1C O2B Ba3 45.2(6) 7_656 2_665 ? Cu O2B Ba3 87.6(7) 5_655 2_665 ? Al2 O2C As2 0.00(3) 5_565 5_565 ? Al2 O2C Al4 128.3(5) 5_565 5 ? As2 O2C Al4 128.3(5) 5_565 5 ? Al2 O2C W1D 94.5(7) 5_565 4_666 ? As2 O2C W1D 94.5(7) 5_565 4_666 ? Al4 O2C W1D 135.8(8) 5 4_666 ? Al2 O2C Cu 120.0(4) 5_565 1_565 ? As2 O2C Cu 120.0(4) 5_565 1_565 ? Al4 O2C Cu 103.5(3) 5 1_565 ? W1D O2C Cu 34.9(7) 4_666 1_565 ? Al2 O2C Ba2 99.3(5) 5_565 10_565 ? As2 O2C Ba2 99.3(5) 5_565 10_565 ? Al4 O2C Ba2 107.6(4) 5 10_565 ? W1D O2C Ba2 69.9(7) 4_666 10_565 ? Cu O2C Ba2 90.1(7) 1_565 10_565 ? Al2 O2D As2 0.00(3) 6_665 6_665 ? Al2 O2D Al5 128.0(5) 6_665 . ? As2 O2D Al5 128.0(5) 6_665 . ? Al2 O2D W1A 94.5(4) 6_665 4_666 ? As2 O2D W1A 94.5(4) 6_665 4_666 ? Al5 O2D W1A 137.3(5) . 4_666 ? Al2 O2D W2A 109.4(4) 6_665 9 ? As2 O2D W2A 109.4(4) 6_665 9 ? Al5 O2D W2A 106.1(4) . 9 ? W1A O2D W2A 54.7(3) 4_666 9 ? Al2 O2D Ba2 99.1(5) 6_665 9 ? As2 O2D Ba2 99.1(5) 6_665 9 ? Al5 O2D Ba2 105.8(4) . 9 ? W1A O2D Ba2 65.8(5) 4_666 9 ? W2A O2D Ba2 15.6(5) 9 9 ? Al2 O2D Ba1 99.9(3) 6_665 1_665 ? As2 O2D Ba1 99.9(3) 6_665 1_665 ? Al5 O2D Ba1 107.3(4) . 1_665 ? W1A O2D Ba1 54.2(3) 4_666 1_665 ? W2A O2D Ba1 103.8(3) 9 1_665 ? Ba2 O2D Ba1 117.9(5) 9 1_665 ? Al4 O3A Al4 101.8(5) 15_545 11_455 ? Al4 O3A Al5 101.0(5) 15_545 2_665 ? Al4 O3A Al5 100.9(5) 11_455 2_665 ? Al4 O3A W1B 119.2(4) 15_545 9_444 ? Al4 O3A W1B 119.1(4) 11_455 9_444 ? Al5 O3A W1B 112.0(6) 2_665 9_444 ? Al5 O3B Al3 101.3(4) 12_645 11 ? Al5 O3B Al4 101.0(4) 12_645 6_665 ? Al3 O3B Al4 101.1(4) 11 6_665 ? Al5 O3B W1D 123.6(8) 12_645 13_544 ? Al3 O3B W1D 119.5(8) 11 13_544 ? Al4 O3B W1D 106.9(8) 6_665 13_544 ? Al5 O3B W1C 122.0(7) 12_645 13_544 ? Al3 O3B W1C 100.9(7) 11 13_544 ? Al4 O3B W1C 125.9(7) 6_665 13_544 ? W1D O3B W1C 22.4(8) 13_544 13_544 ? Al4 O3C Al4 101.2(7) 16_565 12_655 ? Al4 O3C Al3 100.6(6) 16_565 2_665 ? Al4 O3C Al3 100.4(6) 12_655 2_665 ? Al4 O3C W1A 122.2(5) 16_565 9_554 ? Al4 O3C W1A 121.9(5) 12_655 9_554 ? Al3 O3C W1A 106.6(7) 2_665 9_554 ? W1B Ba1 W1B 82.5(5) 10_554 9_444 ? W1B Ba1 W1A 124.6(2) 10_554 4_556 ? W1B Ba1 W1A 124.6(2) 9_444 4_556 ? W1B Ba1 W1A 124.6(2) 10_554 3_556 ? W1B Ba1 W1A 124.6(2) 9_444 3_556 ? W1A Ba1 W1A 81.9(5) 4_556 3_556 ? W1B Ba1 O2A 60.17(15) 10_554 15_545 ? W1B Ba1 O2A 94.10(19) 9_444 15_545 ? W1A Ba1 O2A 140.8(2) 4_556 15_545 ? W1A Ba1 O2A 69.7(3) 3_556 15_545 ? W1B Ba1 O2A 60.20(15) 10_554 11_455 ? W1B Ba1 O2A 94.08(19) 9_444 11_455 ? W1A Ba1 O2A 69.6(3) 4_556 11_455 ? W1A Ba1 O2A 140.9(2) 3_556 11_455 ? O2A Ba1 O2A 117.9(3) 15_545 11_455 ? W1B Ba1 O2A 94.10(19) 10_554 16_455 ? W1B Ba1 O2A 60.17(15) 9_444 16_455 ? W1A Ba1 O2A 69.7(3) 4_556 16_455 ? W1A Ba1 O2A 140.8(2) 3_556 16_455 ? O2A Ba1 O2A 147.1(3) 15_545 16_455 ? O2A Ba1 O2A 51.1(3) 11_455 16_455 ? W1B Ba1 O2A 94.08(19) 10_554 12_545 ? W1B Ba1 O2A 60.20(15) 9_444 12_545 ? W1A Ba1 O2A 140.9(2) 4_556 12_545 ? W1A Ba1 O2A 69.6(3) 3_556 12_545 ? O2A Ba1 O2A 51.1(3) 15_545 12_545 ? O2A Ba1 O2A 147.1(3) 11_455 12_545 ? O2A Ba1 O2A 117.9(3) 16_455 12_545 ? W1B Ba1 O2D 143.4(2) 10_554 6_665 ? W1B Ba1 O2D 71.5(3) 9_444 6_665 ? W1A Ba1 O2D 58.83(15) 4_556 6_665 ? W1A Ba1 O2D 91.68(19) 3_556 6_665 ? O2A Ba1 O2D 144.65(17) 15_545 6_665 ? O2A Ba1 O2D 95.7(2) 11_455 6_665 ? O2A Ba1 O2D 50.76(18) 16_455 6_665 ? O2A Ba1 O2D 94.8(2) 12_545 6_665 ? W1B Ba1 O2D 143.4(2) 10_554 2_665 ? W1B Ba1 O2D 71.6(3) 9_444 2_665 ? W1A Ba1 O2D 91.73(19) 4_556 2_665 ? W1A Ba1 O2D 58.77(15) 3_556 2_665 ? O2A Ba1 O2D 95.7(2) 15_545 2_665 ? O2A Ba1 O2D 144.65(17) 11_455 2_665 ? O2A Ba1 O2D 94.8(2) 16_455 2_665 ? O2A Ba1 O2D 50.76(18) 12_545 2_665 ? O2D Ba1 O2D 49.4(3) 6_665 2_665 ? W1B Ba1 O2D 71.5(3) 10_554 5_445 ? W1B Ba1 O2D 143.4(2) 9_444 5_445 ? W1A Ba1 O2D 91.68(19) 4_556 5_445 ? W1A Ba1 O2D 58.83(15) 3_556 5_445 ? O2A Ba1 O2D 50.76(18) 15_545 5_445 ? O2A Ba1 O2D 94.8(2) 11_455 5_445 ? O2A Ba1 O2D 144.65(17) 16_455 5_445 ? O2A Ba1 O2D 95.7(2) 12_545 5_445 ? O2D Ba1 O2D 142.3(3) 6_665 5_445 ? O2D Ba1 O2D 116.2(3) 2_665 5_445 ? W1B Ba1 O2D 71.6(3) 10_554 1_445 ? W1B Ba1 O2D 143.4(2) 9_444 1_445 ? W1A Ba1 O2D 58.77(15) 4_556 1_445 ? W1A Ba1 O2D 91.73(19) 3_556 1_445 ? O2A Ba1 O2D 94.8(2) 15_545 1_445 ? O2A Ba1 O2D 50.76(18) 11_455 1_445 ? O2A Ba1 O2D 95.7(2) 16_455 1_445 ? O2A Ba1 O2D 144.65(17) 12_545 1_445 ? O2D Ba1 O2D 116.2(3) 6_665 1_445 ? O2D Ba1 O2D 142.3(3) 2_665 1_445 ? O2D Ba1 O2D 49.4(3) 5_445 1_445 ? W2A Ba2 O2C 108.9(5) . 10_564 ? W2A Ba2 O2C 108.9(5) . 12_545 ? O2C Ba2 O2C 142.2(11) 10_564 12_545 ? W2A Ba2 O2D 72.5(5) . 9_444 ? O2C Ba2 O2D 51.7(2) 10_564 9_444 ? O2C Ba2 O2D 144.6(2) 12_545 9_444 ? W2A Ba2 O2D 72.5(5) . 11_465 ? O2C Ba2 O2D 144.6(2) 10_564 11_465 ? O2C Ba2 O2D 51.7(2) 12_545 11_465 ? O2D Ba2 O2D 144.9(11) 9_444 11_465 ? W2A Ba2 O1C 73.8(5) . 11_465 ? O2C Ba2 O1C 94.5(2) 10_564 11_465 ? O2C Ba2 O1C 95.8(2) 12_545 11_465 ? O2D Ba2 O1C 117.5(6) 9_444 11_465 ? O2D Ba2 O1C 51.0(3) 11_465 11_465 ? W2A Ba2 O1C 73.8(5) . 9_444 ? O2C Ba2 O1C 95.8(2) 10_564 9_444 ? O2C Ba2 O1C 94.5(2) 12_545 9_444 ? O2D Ba2 O1C 51.0(3) 9_444 9_444 ? O2D Ba2 O1C 117.5(6) 11_465 9_444 ? O1C Ba2 O1C 147.6(11) 11_465 9_444 ? W2A Ba2 O1B 109.6(5) . 15_545 ? O2C Ba2 O1B 114.9(6) 10_564 15_545 ? O2C Ba2 O1B 50.3(3) 12_545 15_545 ? O2D Ba2 O1B 95.05(19) 9_444 15_545 ? O2D Ba2 O1B 96.57(19) 11_465 15_545 ? O1C Ba2 O1B 145.9(3) 11_465 15_545 ? O1C Ba2 O1B 50.2(3) 9_444 15_545 ? W2A Ba2 O1B 109.6(5) . 14_564 ? O2C Ba2 O1B 50.3(3) 10_564 14_564 ? O2C Ba2 O1B 114.9(6) 12_545 14_564 ? O2D Ba2 O1B 96.57(19) 9_444 14_564 ? O2D Ba2 O1B 95.05(19) 11_465 14_564 ? O1C Ba2 O1B 50.2(3) 11_465 14_564 ? O1C Ba2 O1B 145.9(3) 9_444 14_564 ? O1B Ba2 O1B 140.8(10) 15_545 14_564 ? W2A Ba2 W1A 41.2(4) . 12 ? O2C Ba2 W1A 69.6(3) 10_564 12 ? O2C Ba2 W1A 146.7(8) 12_545 12 ? O2D Ba2 W1A 54.3(4) 9_444 12 ? O2D Ba2 W1A 97.5(7) 11_465 12 ? O1C Ba2 W1A 65.6(4) 11_465 12 ? O1C Ba2 W1A 89.6(6) 9_444 12 ? O1B Ba2 W1A 139.2(6) 15_545 12 ? O1B Ba2 W1A 75.4(3) 14_564 12 ? W2A Ba2 W1A 41.2(4) . 10_554 ? O2C Ba2 W1A 146.7(8) 10_564 10_554 ? O2C Ba2 W1A 69.6(3) 12_545 10_554 ? O2D Ba2 W1A 97.5(7) 9_444 10_554 ? O2D Ba2 W1A 54.3(4) 11_465 10_554 ? O1C Ba2 W1A 89.6(6) 11_465 10_554 ? O1C Ba2 W1A 65.6(4) 9_444 10_554 ? O1B Ba2 W1A 75.4(3) 15_545 10_554 ? O1B Ba2 W1A 139.2(6) 14_564 10_554 ? W1A Ba2 W1A 82.3(8) 12 10_554 ? W2A Ba2 W1D 139.7(6) . 11_455 ? O2C Ba2 W1D 53.6(6) 10_564 11_455 ? O2C Ba2 W1D 95.7(8) 12_545 11_455 ? O2D Ba2 W1D 69.1(6) 9_444 11_455 ? O2D Ba2 W1D 144.7(9) 11_465 11_455 ? O1C Ba2 W1D 136.1(9) 11_465 11_455 ? O1C Ba2 W1D 72.9(6) 9_444 11_455 ? O1B Ba2 W1D 62.9(6) 15_545 11_455 ? O1B Ba2 W1D 86.8(8) 14_564 11_455 ? W1A Ba2 W1D 117.0(6) 12 11_455 ? W1A Ba2 W1D 134.0(7) 10_554 11_455 ? W2B Ba3 W1C 136.4(8) . 8_566 ? W2B Ba3 W1C 136.4(8) . 5 ? W1C Ba3 W1C 87.2(16) 8_566 5 ? W2B Ba3 O1B 107.7(5) . 2_665 ? W1C Ba3 O1B 95.3(9) 8_566 2_665 ? W1C Ba3 O1B 57.8(7) 5 2_665 ? W2B Ba3 O1B 107.7(5) . 4_656 ? W1C Ba3 O1B 57.8(7) 8_566 4_656 ? W1C Ba3 O1B 95.3(9) 5 4_656 ? O1B Ba3 O1B 144.6(11) 2_665 4_656 ? W2B Ba3 O1A 71.2(5) . . ? W1C Ba3 O1A 68.5(7) 8_566 . ? W1C Ba3 O1A 146.5(10) 5 . ? O1B Ba3 O1A 143.5(3) 2_665 . ? O1B Ba3 O1A 52.6(3) 4_656 . ? W2B Ba3 O1A 71.2(5) . 3_566 ? W1C Ba3 O1A 146.5(10) 8_566 3_566 ? W1C Ba3 O1A 68.5(7) 5 3_566 ? O1B Ba3 O1A 52.6(3) 2_665 3_566 ? O1B Ba3 O1A 143.5(3) 4_656 3_566 ? O1A Ba3 O1A 142.3(11) . 3_566 ? W2B Ba3 O2B 108.3(5) . 2_665 ? W1C Ba3 O2B 59.5(7) 8_566 2_665 ? W1C Ba3 O2B 93.1(8) 5 2_665 ? O1B Ba3 O2B 51.0(2) 2_665 2_665 ? O1B Ba3 O2B 116.0(6) 4_656 2_665 ? O1A Ba3 O2B 93.7(2) . 2_665 ? O1A Ba3 O2B 97.9(2) 3_566 2_665 ? W2B Ba3 O2B 108.3(5) . 4_656 ? W1C Ba3 O2B 93.1(9) 8_566 4_656 ? W1C Ba3 O2B 59.5(7) 5 4_656 ? O1B Ba3 O2B 116.0(6) 2_665 4_656 ? O1B Ba3 O2B 51.0(2) 4_656 4_656 ? O1A Ba3 O2B 97.9(2) . 4_656 ? O1A Ba3 O2B 93.7(2) 3_566 4_656 ? O2B Ba3 O2B 143.4(10) 2_665 4_656 ? W2B Ba3 W1D 138.8(7) . 8_566 ? W1C Ba3 W1D 10.1(8) 8_566 8_566 ? W1C Ba3 W1D 83.9(11) 5 8_566 ? O1B Ba3 W1D 85.5(8) 2_665 8_566 ? O1B Ba3 W1D 67.7(7) 4_656 8_566 ? O1A Ba3 W1D 75.5(7) . 8_566 ? O1A Ba3 W1D 137.4(9) 3_566 8_566 ? O2B Ba3 W1D 50.4(6) 2_665 8_566 ? O2B Ba3 W1D 99.5(8) 4_656 8_566 ? W2B Ba3 W1D 138.8(7) . 5 ? W1C Ba3 W1D 83.9(11) 8_566 5 ? W1C Ba3 W1D 10.1(8) 5 5 ? O1B Ba3 W1D 67.7(7) 2_665 5 ? O1B Ba3 W1D 85.5(8) 4_656 5 ? O1A Ba3 W1D 137.4(9) . 5 ? O1A Ba3 W1D 75.5(7) 3_566 5 ? O2B Ba3 W1D 99.5(8) 2_665 5 ? O2B Ba3 W1D 50.4(6) 4_656 5 ? W1D Ba3 W1D 82.3(13) 8_566 5 ? W2B Ba3 W1B 41.3(4) . 4_656 ? W1C Ba3 W1B 119.4(6) 8_566 4_656 ? W1C Ba3 W1B 126.7(6) 5 4_656 ? O1B Ba3 W1B 73.4(3) 2_665 4_656 ? O1B Ba3 W1B 138.0(7) 4_656 4_656 ? O1A Ba3 W1B 86.2(6) . 4_656 ? O1A Ba3 W1B 65.3(4) 3_566 4_656 ? O2B Ba3 W1B 69.0(3) 2_665 4_656 ? O2B Ba3 W1B 146.0(8) 4_656 4_656 ? W1D Ba3 W1B 114.1(6) 8_566 4_656 ? W1D Ba3 W1B 136.3(7) 5 4_656 ? O4 Cu W1D 98.9(12) . 4_656 ? O4 Cu W1D 98.9(12) . 3_556 ? W1D Cu W1D 162(2) 4_656 3_556 ? O4 Cu O5 180.0 . . ? W1D Cu O5 81.1(12) 4_656 . ? W1D Cu O5 81.1(12) 3_556 . ? O4 Cu W1C 112.1(7) . 4_656 ? W1D Cu W1C 16.8(11) 4_656 4_656 ? W1D Cu W1C 147.3(17) 3_556 4_656 ? O5 Cu W1C 67.9(7) . 4_656 ? O4 Cu W1C 112.1(7) . 3_556 ? W1D Cu W1C 147.3(17) 4_656 3_556 ? W1D Cu W1C 16.8(11) 3_556 3_556 ? O5 Cu W1C 67.9(7) . 3_556 ? W1C Cu W1C 135.9(15) 4_656 3_556 ? O4 Cu O2C 76.7(5) . 1_545 ? W1D Cu O2C 70.9(11) 4_656 1_545 ? W1D Cu O2C 113.5(10) 3_556 1_545 ? O5 Cu O2C 103.3(5) . 1_545 ? W1C Cu O2C 84.8(6) 4_656 1_545 ? W1C Cu O2C 105.2(6) 3_556 1_545 ? O4 Cu O2C 76.7(5) . 2_665 ? W1D Cu O2C 113.5(10) 4_656 2_665 ? W1D Cu O2C 70.9(11) 3_556 2_665 ? O5 Cu O2C 103.3(5) . 2_665 ? W1C Cu O2C 105.2(6) 4_656 2_665 ? W1C Cu O2C 84.8(6) 3_556 2_665 ? O2C Cu O2C 153.4(10) 1_545 2_665 ? O4 Cu O2B 74.3(5) . 5_545 ? W1D Cu O2B 122.8(11) 4_656 5_545 ? W1D Cu O2B 62.8(10) 3_556 5_545 ? O5 Cu O2B 105.7(5) . 5_545 ? W1C Cu O2B 134.8(6) 4_656 5_545 ? W1C Cu O2B 59.9(5) 3_556 5_545 ? O2C Cu O2B 52.0(2) 1_545 5_545 ? O2C Cu O2B 119.4(4) 2_665 5_545 ? O4 Cu O2B 74.3(5) . 6_665 ? W1D Cu O2B 62.8(10) 4_656 6_665 ? W1D Cu O2B 122.8(11) 3_556 6_665 ? O5 Cu O2B 105.7(5) . 6_665 ? W1C Cu O2B 59.9(5) 4_656 6_665 ? W1C Cu O2B 134.8(6) 3_556 6_665 ? O2C Cu O2B 119.4(4) 1_545 6_665 ? O2C Cu O2B 52.0(2) 2_665 6_665 ? O2B Cu O2B 148.5(10) 5_545 6_665 ? O4 Cu Cu 0.000(1) . 15_545 ? W1D Cu Cu 98.9(12) 4_656 15_545 ? W1D Cu Cu 98.9(12) 3_556 15_545 ? O5 Cu Cu 180.000(2) . 15_545 ? W1C Cu Cu 112.1(7) 4_656 15_545 ? W1C Cu Cu 112.1(7) 3_556 15_545 ? O2C Cu Cu 76.7(5) 1_545 15_545 ? O2C Cu Cu 76.7(5) 2_665 15_545 ? O2B Cu Cu 74.3(5) 5_545 15_545 ? O2B Cu Cu 74.3(5) 6_665 15_545 ? O4 Cu Al4 80.2(4) . 5_545 ? W1D Cu Al4 96.5(11) 4_656 5_545 ? W1D Cu Al4 86.5(10) 3_556 5_545 ? O5 Cu Al4 99.8(4) . 5_545 ? W1C Cu Al4 108.4(6) 4_656 5_545 ? W1C Cu Al4 79.1(5) 3_556 5_545 ? O2C Cu Al4 26.97(16) 1_545 5_545 ? O2C Cu Al4 144.4(6) 2_665 5_545 ? O2B Cu Al4 26.52(15) 5_545 5_545 ? O2B Cu Al4 143.4(6) 6_665 5_545 ? Cu Cu Al4 80.2(4) 15_545 5_545 ? Cu O4 Cu 180.000(1) 15_545 . ? Cu O4 W1D 41.6(7) 15_545 14_554 ? Cu O4 W1D 138.4(7) . 14_554 ? Cu O4 W1D 41.6(7) 15_545 13_544 ? Cu O4 W1D 138.4(7) . 13_544 ? W1D O4 W1D 83.1(14) 14_554 13_544 ? Cu O4 W1D 138.4(7) 15_545 4_656 ? Cu O4 W1D 41.6(7) . 4_656 ? W1D O4 W1D 124.0(8) 14_554 4_656 ? W1D O4 W1D 124.0(8) 13_544 4_656 ? Cu O4 W1D 138.4(7) 15_545 3_556 ? Cu O4 W1D 41.6(7) . 3_556 ? W1D O4 W1D 124.0(8) 14_554 3_556 ? W1D O4 W1D 124.0(8) 13_544 3_556 ? W1D O4 W1D 83.1(14) 4_656 3_556 ? Cu O5 Cu 180.000(2) . 3_556 ? Cu O5 W1D 135.2(7) . . ? Cu O5 W1D 44.8(7) 3_556 . ? Cu O5 W1D 44.8(7) . 3_556 ? Cu O5 W1D 135.2(7) 3_556 3_556 ? W1D O5 W1D 125.7(15) . 3_556 ? Cu O5 W1D 44.8(7) . 4_656 ? Cu O5 W1D 135.2(7) 3_556 4_656 ? W1D O5 W1D 115.1(15) . 4_656 ? W1D O5 W1D 89.6(14) 3_556 4_656 ? Cu O5 W1D 135.2(7) . 2_655 ? Cu O5 W1D 44.8(7) 3_556 2_655 ? W1D O5 W1D 89.6(14) . 2_655 ? W1D O5 W1D 115.1(15) 3_556 2_655 ? W1D O5 W1D 125.7(15) 4_656 2_655 ? Cu O5 W1C 114.4(5) . . ? Cu O5 W1C 65.6(5) 3_556 . ? W1D O5 W1C 22.6(8) . . ? W1D O5 W1C 120.9(9) 3_556 . ? W1D O5 W1C 94.2(10) 4_656 . ? W1D O5 W1C 109.6(10) 2_655 . ? Cu O5 W1C 65.6(5) . 3_556 ? Cu O5 W1C 114.4(5) 3_556 3_556 ? W1D O5 W1C 120.9(9) . 3_556 ? W1D O5 W1C 22.6(8) 3_556 3_556 ? W1D O5 W1C 109.6(10) 4_656 3_556 ? W1D O5 W1C 94.2(10) 2_655 3_556 ? W1C O5 W1C 126.6(10) . 3_556 ? Cu O5 W1C 65.6(5) . 4_656 ? Cu O5 W1C 114.4(5) 3_556 4_656 ? W1D O5 W1C 94.2(10) . 4_656 ? W1D O5 W1C 109.6(10) 3_556 4_656 ? W1D O5 W1C 22.6(8) 4_656 4_656 ? W1D O5 W1C 120.9(9) 2_655 4_656 ? W1C O5 W1C 75.3(11) . 4_656 ? W1C O5 W1C 131.1(11) 3_556 4_656 ? Cu O5 W1C 114.4(5) . 2_655 ? Cu O5 W1C 65.6(5) 3_556 2_655 ? W1D O5 W1C 109.6(10) . 2_655 ? W1D O5 W1C 94.2(10) 3_556 2_655 ? W1D O5 W1C 120.9(9) 4_656 2_655 ? W1D O5 W1C 22.6(8) 2_655 2_655 ? W1C O5 W1C 131.1(11) . 2_655 ? W1C O5 W1C 75.3(11) 3_556 2_655 ? W1C O5 W1C 126.6(10) 4_656 2_655 ? O3C W1A W2A 101.8(4) 9_445 14 ? O3C W1A W2A 101.6(4) 9_445 10 ? W2A W1A W2A 99.3(4) 14 10 ? O3C W1A Ba1 104.6(5) 9_445 3_556 ? W2A W1A Ba1 122.9(3) 14 3_556 ? W2A W1A Ba1 123.0(3) 10 3_556 ? O3C W1A O2D 89.5(3) 9_445 8_466 ? W2A W1A O2D 63.58(18) 14 8_466 ? W2A W1A O2D 161.4(5) 10 8_466 ? Ba1 W1A O2D 67.0(3) 3_556 8_466 ? O3C W1A O2D 89.4(3) 9_445 4_646 ? W2A W1A O2D 161.5(5) 14 4_646 ? W2A W1A O2D 63.64(18) 10 4_646 ? Ba1 W1A O2D 67.0(3) 3_556 4_646 ? O2D W1A O2D 132.0(5) 8_466 4_646 ? O3C W1A Ba2 90.4(5) 9_445 14 ? W2A W1A Ba2 11.7(3) 14 14 ? W2A W1A Ba2 104.7(4) 10 14 ? Ba1 W1A Ba2 124.51(19) 3_556 14 ? O2D W1A Ba2 59.9(2) 8_466 14 ? O2D W1A Ba2 168.0(4) 4_646 14 ? O3C W1A Ba2 90.3(5) 9_445 10 ? W2A W1A Ba2 104.7(4) 14 10 ? W2A W1A Ba2 11.7(3) 10 10 ? Ba1 W1A Ba2 124.59(19) 3_556 10 ? O2D W1A Ba2 168.0(4) 8_466 10 ? O2D W1A Ba2 60.0(2) 4_646 10 ? Ba2 W1A Ba2 108.0(4) 14 10 ? O3C W1A As2 61.2(3) 9_445 8_556 ? W2A W1A As2 160.1(5) 14 8_556 ? W2A W1A As2 76.11(16) 10 8_556 ? Ba1 W1A As2 74.0(2) 3_556 8_556 ? O2D W1A As2 122.5(4) 8_466 8_556 ? O2D W1A As2 28.47(16) 4_646 8_556 ? Ba2 W1A As2 150.5(5) 14 8_556 ? Ba2 W1A As2 67.5(3) 10 8_556 ? O3C W1A Al2 61.3(3) 9_445 4_556 ? W2A W1A Al2 76.05(16) 14 4_556 ? W2A W1A Al2 160.1(5) 10 4_556 ? Ba1 W1A Al2 74.0(2) 3_556 4_556 ? O2D W1A Al2 28.45(16) 8_466 4_556 ? O2D W1A Al2 122.5(4) 4_646 4_556 ? Ba2 W1A Al2 67.4(3) 14 4_556 ? Ba2 W1A Al2 150.6(5) 10 4_556 ? As2 W1A Al2 101.6(3) 8_556 4_556 ? O3C W1A Al2 61.2(3) 9_445 8_556 ? W2A W1A Al2 160.1(5) 14 8_556 ? W2A W1A Al2 76.11(16) 10 8_556 ? Ba1 W1A Al2 74.0(2) 3_556 8_556 ? O2D W1A Al2 122.5(4) 8_466 8_556 ? O2D W1A Al2 28.47(16) 4_646 8_556 ? Ba2 W1A Al2 150.5(5) 14 8_556 ? Ba2 W1A Al2 67.5(3) 10 8_556 ? As2 W1A Al2 0.00(8) 8_556 8_556 ? Al2 W1A Al2 101.6(3) 4_556 8_556 ? O3C W1A As2 61.3(3) 9_445 4_556 ? W2A W1A As2 76.05(16) 14 4_556 ? W2A W1A As2 160.1(5) 10 4_556 ? Ba1 W1A As2 74.0(2) 3_556 4_556 ? O2D W1A As2 28.45(16) 8_466 4_556 ? O2D W1A As2 122.5(4) 4_646 4_556 ? Ba2 W1A As2 67.4(3) 14 4_556 ? Ba2 W1A As2 150.6(5) 10 4_556 ? As2 W1A As2 101.6(3) 8_556 4_556 ? Al2 W1A As2 0.00(8) 4_556 4_556 ? Al2 W1A As2 101.6(3) 8_556 4_556 ? W3 W1B O3A 163.8(6) 9 9 ? W3 W1B W2B 66.9(3) 9 6_665 ? O3A W1B W2B 103.3(4) 9 6_665 ? W3 W1B W2B 66.9(3) 9 2_665 ? O3A W1B W2B 103.3(4) 9 2_665 ? W2B W1B W2B 97.9(4) 6_665 2_665 ? W3 W1B Ba1 93.0(4) 9 9 ? O3A W1B Ba1 103.2(5) 9 9 ? W2B W1B Ba1 123.2(3) 6_665 9 ? W2B W1B Ba1 123.1(3) 2_665 9 ? W3 W1B O2A 99.6(3) 9 8_566 ? O3A W1B O2A 87.5(3) 9 8_566 ? W2B W1B O2A 67.21(17) 6_665 8_566 ? W2B W1B O2A 163.5(4) 2_665 8_566 ? Ba1 W1B O2A 64.7(3) 9 8_566 ? W3 W1B O2A 99.5(3) 9 4_656 ? O3A W1B O2A 87.6(3) 9 4_656 ? W2B W1B O2A 163.5(4) 6_665 4_656 ? W2B W1B O2A 67.18(17) 2_665 4_656 ? Ba1 W1B O2A 64.7(3) 9 4_656 ? O2A W1B O2A 126.4(5) 8_566 4_656 ? W3 W1B Ba3 79.1(4) 9 6_665 ? O3A W1B Ba3 91.4(4) 9 6_665 ? W2B W1B Ba3 12.2(3) 6_665 6_665 ? W2B W1B Ba3 103.7(4) 2_665 6_665 ? Ba1 W1B Ba3 124.86(19) 9 6_665 ? O2A W1B Ba3 63.13(18) 8_566 6_665 ? O2A W1B Ba3 170.3(4) 4_656 6_665 ? W3 W1B Ba3 79.1(4) 9 2_665 ? O3A W1B Ba3 91.4(4) 9 2_665 ? W2B W1B Ba3 103.7(4) 6_665 2_665 ? W2B W1B Ba3 12.2(3) 2_665 2_665 ? Ba1 W1B Ba3 124.83(19) 9 2_665 ? O2A W1B Ba3 170.3(4) 8_566 2_665 ? O2A W1B Ba3 63.11(18) 4_656 2_665 ? Ba3 W1B Ba3 107.3(4) 6_665 2_665 ? W3 W1B As2 126.9(2) 9 9 ? O3A W1B As2 59.7(2) 9 9 ? W2B W1B As2 78.57(16) 6_665 9 ? W2B W1B As2 160.6(5) 2_665 9 ? Ba1 W1B As2 73.1(2) 9 9 ? O2A W1B As2 27.87(16) 8_566 9 ? O2A W1B As2 117.9(4) 4_656 9 ? Ba3 W1B As2 69.5(3) 6_665 9 ? Ba3 W1B As2 150.3(5) 2_665 9 ? W3 W1B Al2 126.9(2) 9 9 ? O3A W1B Al2 59.7(2) 9 9 ? W2B W1B Al2 78.57(16) 6_665 9 ? W2B W1B Al2 160.6(5) 2_665 9 ? Ba1 W1B Al2 73.1(2) 9 9 ? O2A W1B Al2 27.87(16) 8_566 9 ? O2A W1B Al2 117.9(4) 4_656 9 ? Ba3 W1B Al2 69.5(3) 6_665 9 ? Ba3 W1B Al2 150.3(5) 2_665 9 ? As2 W1B Al2 0.00(8) 9 9 ? W3 W1B Al2 126.8(2) 9 13 ? O3A W1B Al2 59.8(2) 9 13 ? W2B W1B Al2 160.6(5) 6_665 13 ? W2B W1B Al2 78.54(16) 2_665 13 ? Ba1 W1B Al2 73.1(2) 9 13 ? O2A W1B Al2 117.9(4) 8_566 13 ? O2A W1B Al2 27.87(16) 4_656 13 ? Ba3 W1B Al2 150.3(5) 6_665 13 ? Ba3 W1B Al2 69.5(3) 2_665 13 ? As2 W1B Al2 98.4(3) 9 13 ? Al2 W1B Al2 98.4(3) 9 13 ? W1D W1C Ba3 146(3) . 5 ? W1D W1C Cu 31(2) . 3_556 ? Ba3 W1C Cu 121.8(11) 5 3_556 ? W1D W1C O3B 77(3) . 13_545 ? Ba3 W1C O3B 115.1(11) 5 13_545 ? Cu W1C O3B 106.9(10) 3_556 13_545 ? W1D W1C O5 72(2) . . ? Ba3 W1C O5 98.8(10) 5 . ? Cu W1C O5 46.5(7) 3_556 . ? O3B W1C O5 145.9(11) 13_545 . ? W1D W1C O1B 139(3) . 6_665 ? Ba3 W1C O1B 74.0(7) 5 6_665 ? Cu W1C O1B 141.8(11) 3_556 6_665 ? O3B W1C O1B 93.5(9) 13_545 6_665 ? O5 W1C O1B 100.1(8) . 6_665 ? W1D W1C O2B 74(2) . 8_566 ? Ba3 W1C O2B 75.3(7) 5 8_566 ? Cu W1C O2B 67.9(7) 3_556 8_566 ? O3B W1C O2B 87.7(7) 13_545 8_566 ? O5 W1C O2B 97.2(8) . 8_566 ? O1B W1C O2B 146.7(10) 6_665 8_566 ? W1D W1C W2B 148(2) . 5 ? Ba3 W1C W2B 11.3(5) 5 5 ? Cu W1C W2B 129.7(9) 3_556 5 ? O3B W1C W2B 103.8(8) 13_545 5 ? O5 W1C W2B 110.1(9) . 5 ? O1B W1C W2B 72.8(6) 6_665 5 ? O2B W1C W2B 74.6(6) 8_566 5 ? W1D W1C Al1 130(3) . 11 ? Ba3 W1C Al1 81.1(8) 5 11 ? Cu W1C Al1 155.9(10) 3_556 11 ? O3B W1C Al1 64.0(6) 13_545 11 ? O5 W1C Al1 129.4(8) . 11 ? O1B W1C Al1 30.7(3) 6_665 11 ? O2B W1C Al1 130.5(9) 8_566 11 ? W2B W1C Al1 74.2(6) 5 11 ? W1D W1C As1 130(3) . 11 ? Ba3 W1C As1 81.1(8) 5 11 ? Cu W1C As1 155.9(10) 3_556 11 ? O3B W1C As1 64.0(6) 13_545 11 ? O5 W1C As1 129.4(8) . 11 ? O1B W1C As1 30.7(3) 6_665 11 ? O2B W1C As1 130.5(9) 8_566 11 ? W2B W1C As1 74.2(6) 5 11 ? Al1 W1C As1 0.00(17) 11 11 ? W1D W1C W1C 116(3) . 4_656 ? Ba3 W1C W1C 46.4(8) 5 4_656 ? Cu W1C W1C 85.3(8) 3_556 4_656 ? O3B W1C W1C 161.1(6) 13_545 4_656 ? O5 W1C W1C 52.4(6) . 4_656 ? O1B W1C W1C 84.7(9) 6_665 4_656 ? O2B W1C W1C 83.6(9) 8_566 4_656 ? W2B W1C W1C 57.7(5) 5 4_656 ? Al1 W1C W1C 110.0(9) 11 4_656 ? As1 W1C W1C 110.0(9) 11 4_656 ? W1D W1C Al2 78(2) . 10 ? Ba3 W1C Al2 81.5(7) 5 10 ? Cu W1C Al2 85.9(8) 3_556 10 ? O3B W1C Al2 61.0(5) 13_545 10 ? O5 W1C Al2 124.0(8) . 10 ? O1B W1C Al2 132.3(9) 6_665 10 ? O2B W1C Al2 28.2(3) 8_566 10 ? W2B W1C Al2 75.4(5) 5 10 ? Al1 W1C Al2 106.2(7) 11 10 ? As1 W1C Al2 106.2(7) 11 10 ? W1C W1C Al2 106.9(9) 4_656 10 ? W1C W1D Cu 132(3) . 3_556 ? W1C W1D O5 85(2) . . ? Cu W1D O5 54.1(12) 3_556 . ? W1C W1D O3B 81(3) . 13_545 ? Cu W1D O3B 144.6(17) 3_556 13_545 ? O5 W1D O3B 159.6(13) . 13_545 ? W1C W1D O4 153(3) . 3_556 ? Cu W1D O4 39.5(10) 3_556 3_556 ? O5 W1D O4 93.6(11) . 3_556 ? O3B W1D O4 105.6(10) 13_545 3_556 ? W1C W1D O2B 85(2) . 8_566 ? Cu W1D O2B 81.4(12) 3_556 8_566 ? O5 W1D O2B 103.0(12) . 8_566 ? O3B W1D O2B 90.7(10) 13_545 8_566 ? O4 W1D O2B 68.9(8) 3_556 8_566 ? W1C W1D O2C 140(3) . 4_646 ? Cu W1D O2C 74.2(11) 3_556 4_646 ? O5 W1D O2C 94.3(10) . 4_646 ? O3B W1D O2C 87.1(10) 13_545 4_646 ? O4 W1D O2C 66.8(7) 3_556 4_646 ? O2B W1D O2C 133.2(11) 8_566 4_646 ? W1C W1D Ba3 23.8(19) . 5 ? Cu W1D Ba3 115.1(15) 3_556 5 ? O5 W1D Ba3 81.3(9) . 5 ? O3B W1D Ba3 91.4(10) 13_545 5 ? O4 W1D Ba3 129.9(12) 3_556 5 ? O2B W1D Ba3 64.0(7) 8_566 5 ? O2C W1D Ba3 162.7(11) 4_646 5 ? W1C W1D As2 85(2) . 10 ? Cu W1D As2 102.7(13) 3_556 10 ? O5 W1D As2 131.4(12) . 10 ? O3B W1D As2 62.2(7) 13_545 10 ? O4 W1D As2 75.6(7) 3_556 10 ? O2B W1D As2 28.7(3) 8_566 10 ? O2C W1D As2 122.1(9) 4_646 10 ? Ba3 W1D As2 71.6(7) 5 10 ? W1C W1D Al2 85(2) . 10 ? Cu W1D Al2 102.7(13) 3_556 10 ? O5 W1D Al2 131.4(12) . 10 ? O3B W1D Al2 62.2(7) 13_545 10 ? O4 W1D Al2 75.6(7) 3_556 10 ? O2B W1D Al2 28.7(3) 8_566 10 ? O2C W1D Al2 122.1(9) 4_646 10 ? Ba3 W1D Al2 71.6(7) 5 10 ? As2 W1D Al2 0.00(8) 10 10 ? W1C W1D Ba2 85(2) . 9_545 ? Cu W1D Ba2 105.9(13) 3_556 9_545 ? O5 W1D Ba2 76.8(8) . 9_545 ? O3B W1D Ba2 87.1(10) 13_545 9_545 ? O4 W1D Ba2 121.1(11) 3_556 9_545 ? O2B W1D Ba2 169.9(12) 8_566 9_545 ? O2C W1D Ba2 56.5(6) 4_646 9_545 ? Ba3 W1D Ba2 106.2(8) 5 9_545 ? As2 W1D Ba2 148.9(12) 10 9_545 ? Al2 W1D Ba2 148.9(12) 10 9_545 ? W1C W1D As2 129(3) . 7_656 ? Cu W1D As2 95.8(13) 3_556 7_656 ? O5 W1D As2 121.5(11) . 7_656 ? O3B W1D As2 59.8(7) 13_545 7_656 ? O4 W1D As2 73.4(7) 3_556 7_656 ? O2B W1D As2 122.4(9) 8_566 7_656 ? O2C W1D As2 27.8(3) 4_646 7_656 ? Ba3 W1D As2 149.0(12) 5 7_656 ? As2 W1D As2 100.9(8) 10 7_656 ? Al2 W1D As2 100.9(8) 10 7_656 ? Ba2 W1D As2 64.4(6) 9_545 7_656 ? Ba2 W2A W1A 127.1(3) . 12 ? Ba2 W2A W1A 127.1(3) . 10_554 ? W1A W2A W1A 105.8(6) 12 10_554 ? Ba2 W2A O2D 92.0(3) . 9_444 ? W1A W2A O2D 61.7(3) 12 9_444 ? W1A W2A O2D 115.7(3) 10_554 9_444 ? Ba2 W2A O2D 92.0(3) . 11_465 ? W1A W2A O2D 115.7(3) 12 11_465 ? W1A W2A O2D 61.7(3) 10_554 11_465 ? O2D W2A O2D 176.1(5) 9_444 11_465 ? Ba2 W2A O1C 90.8(2) . 9_444 ? W1A W2A O1C 104.4(3) 12 9_444 ? W1A W2A O1C 74.7(3) 10_554 9_444 ? O2D W2A O1C 53.4(2) 9_444 9_444 ? O2D W2A O1C 126.5(2) 11_465 9_444 ? Ba2 W2A O1C 90.8(2) . 11_465 ? W1A W2A O1C 74.7(3) 12 11_465 ? W1A W2A O1C 104.4(3) 10_554 11_465 ? O2D W2A O1C 126.5(2) 9_444 11_465 ? O2D W2A O1C 53.4(2) 11_465 11_465 ? O1C W2A O1C 178.4(5) 9_444 11_465 ? Ba2 W2A Al5 92.19(17) . 11_465 ? W1A W2A Al5 95.1(2) 12 11_465 ? W1A W2A Al5 82.3(2) 10_554 11_465 ? O2D W2A Al5 153.03(17) 9_444 11_465 ? O2D W2A Al5 26.64(16) 11_465 11_465 ? O1C W2A Al5 153.1(2) 9_444 11_465 ? O1C W2A Al5 26.8(2) 11_465 11_465 ? Ba2 W2A Al5 92.19(17) . 9_444 ? W1A W2A Al5 82.3(2) 12 9_444 ? W1A W2A Al5 95.1(2) 10_554 9_444 ? O2D W2A Al5 26.64(16) 9_444 9_444 ? O2D W2A Al5 153.03(17) 11_465 9_444 ? O1C W2A Al5 26.8(2) 9_444 9_444 ? O1C W2A Al5 153.1(2) 11_465 9_444 ? Al5 W2A Al5 175.6(3) 11_465 9_444 ? Ba2 W2A W2A 135.0 . 6_665 ? W1A W2A W2A 40.4(2) 12 6_665 ? W1A W2A W2A 84.8(3) 10_554 6_665 ? O2D W2A W2A 101.8(2) 9_444 6_665 ? O2D W2A W2A 75.4(2) 11_465 6_665 ? O1C W2A W2A 131.6(2) 9_444 6_665 ? O1C W2A W2A 46.9(2) 11_465 6_665 ? Al5 W2A W2A 57.94(14) 11_465 6_665 ? Al5 W2A W2A 118.47(15) 9_444 6_665 ? Ba2 W2A W2A 135.0 . 5 ? W1A W2A W2A 84.8(3) 12 5 ? W1A W2A W2A 40.4(2) 10_554 5 ? O2D W2A W2A 75.4(2) 9_444 5 ? O2D W2A W2A 101.8(2) 11_465 5 ? O1C W2A W2A 46.9(2) 9_444 5 ? O1C W2A W2A 131.6(2) 11_465 5 ? Al5 W2A W2A 118.47(15) 11_465 5 ? Al5 W2A W2A 57.94(14) 9_444 5 ? W2A W2A W2A 90.000(1) 6_665 5 ? Ba2 W2A W1D 32.9(5) . 11_455 ? W1A W2A W1D 112.6(5) 12 11_455 ? W1A W2A W1D 129.0(6) 10_554 11_455 ? O2D W2A W1D 60.9(5) 9_444 11_455 ? O2D W2A W1D 122.9(5) 11_465 11_455 ? O1C W2A W1D 64.4(5) 9_444 11_455 ? O1C W2A W1D 117.1(6) 11_465 11_455 ? Al5 W2A W1D 124.7(5) 11_465 11_455 ? Al5 W2A W1D 59.7(5) 9_444 11_455 ? W2A W2A W1D 145.6(4) 6_665 11_455 ? W2A W2A W1D 111.3(5) 5 11_455 ? Ba3 W2B W1B 126.5(3) . 4_656 ? Ba3 W2B W1B 126.5(3) . 2_665 ? W1B W2B W1B 107.1(6) 4_656 2_665 ? Ba3 W2B W3 180.000(3) . 9 ? W1B W2B W3 53.5(3) 4_656 9 ? W1B W2B W3 53.5(3) 2_665 9 ? Ba3 W2B O1A 92.5(2) . . ? W1B W2B O1A 101.6(3) 4_656 . ? W1B W2B O1A 75.4(3) 2_665 . ? W3 W2B O1A 87.5(2) 9 . ? Ba3 W2B O1A 92.5(2) . 3_566 ? W1B W2B O1A 75.4(3) 4_656 3_566 ? W1B W2B O1A 101.6(3) 2_665 3_566 ? W3 W2B O1A 87.5(2) 9 3_566 ? O1A W2B O1A 174.9(5) . 3_566 ? Ba3 W2B W1C 32.3(5) . 8_566 ? W1B W2B W1C 116.9(5) 4_656 8_566 ? W1B W2B W1C 123.6(5) 2_665 8_566 ? W3 W2B W1C 147.7(5) 9 8_566 ? O1A W2B W1C 63.1(5) . 8_566 ? O1A W2B W1C 121.8(6) 3_566 8_566 ? Ba3 W2B W1C 32.3(5) . 5 ? W1B W2B W1C 123.6(5) 4_656 5 ? W1B W2B W1C 116.9(5) 2_665 5 ? W3 W2B W1C 147.7(5) 9 5 ? O1A W2B W1C 121.8(6) . 5 ? O1A W2B W1C 63.1(5) 3_566 5 ? W1C W2B W1C 64.5(10) 8_566 5 ? Ba3 W2B Al3 92.64(16) . . ? W1B W2B Al3 80.4(2) 4_656 . ? W1B W2B Al3 96.4(2) 2_665 . ? W3 W2B Al3 87.36(16) 9 . ? O1A W2B Al3 26.4(2) . . ? O1A W2B Al3 153.1(2) 3_566 . ? W1C W2B Al3 60.4(5) 8_566 . ? W1C W2B Al3 124.8(6) 5 . ? Ba3 W2B Al3 92.64(16) . 3_566 ? W1B W2B Al3 96.4(2) 4_656 3_566 ? W1B W2B Al3 80.4(2) 2_665 3_566 ? W3 W2B Al3 87.36(16) 9 3_566 ? O1A W2B Al3 153.1(2) . 3_566 ? O1A W2B Al3 26.4(2) 3_566 3_566 ? W1C W2B Al3 124.8(5) 8_566 3_566 ? W1C W2B Al3 60.4(5) 5 3_566 ? Al3 W2B Al3 174.7(3) . 3_566 ? Ba3 W2B W1D 32.9(5) . 8_566 ? W1B W2B W1D 109.9(5) 4_656 8_566 ? W1B W2B W1D 131.1(6) 2_665 8_566 ? W3 W2B W1D 147.1(5) 9 8_566 ? O1A W2B W1D 66.9(6) . 8_566 ? O1A W2B W1D 117.8(6) 3_566 8_566 ? W1C W2B W1D 7.9(6) 8_566 8_566 ? W1C W2B W1D 64.5(7) 5 8_566 ? Al3 W2B W1D 60.5(5) . 8_566 ? Al3 W2B W1D 124.8(6) 3_566 8_566 ? Ba3 W2B W1D 32.9(5) . 5 ? W1B W2B W1D 131.1(6) 4_656 5 ? W1B W2B W1D 109.9(5) 2_665 5 ? W3 W2B W1D 147.1(5) 9 5 ? O1A W2B W1D 117.8(6) . 5 ? O1A W2B W1D 66.9(6) 3_566 5 ? W1C W2B W1D 64.5(7) 8_566 5 ? W1C W2B W1D 7.9(6) 5 5 ? Al3 W2B W1D 124.8(6) . 5 ? Al3 W2B W1D 60.5(5) 3_566 5 ? W1D W2B W1D 65.7(10) 8_566 5 ? W1B W3 W1B 119.1(3) 9_444 12_545 ? W1B W3 W1B 119.2(3) 9_444 11_455 ? W1B W3 W1B 91.4(5) 12_545 11_455 ? W1B W3 W1B 91.4(5) 9_444 10_554 ? W1B W3 W1B 119.2(3) 12_545 10_554 ? W1B W3 W1B 119.1(3) 11_455 10_554 ? W1B W3 W2B 59.57(15) 9_444 14_554 ? W1B W3 W2B 59.57(15) 12_545 14_554 ? W1B W3 W2B 120.43(15) 11_455 14_554 ? W1B W3 W2B 120.43(15) 10_554 14_554 ? W1B W3 W2B 120.43(15) 9_444 13_444 ? W1B W3 W2B 120.43(15) 12_545 13_444 ? W1B W3 W2B 59.57(15) 11_455 13_444 ? W1B W3 W2B 59.57(15) 10_554 13_444 ? W2B W3 W2B 180.0 14_554 13_444 ? W1B W3 W2B 59.59(15) 9_444 10_554 ? W1B W3 W2B 120.41(15) 12_545 10_554 ? W1B W3 W2B 59.59(15) 11_455 10_554 ? W1B W3 W2B 120.41(15) 10_554 10_554 ? W2B W3 W2B 90.0 14_554 10_554 ? W2B W3 W2B 90.0 13_444 10_554 ? W1B W3 W2B 120.41(15) 9_444 9_444 ? W1B W3 W2B 59.59(15) 12_545 9_444 ? W1B W3 W2B 120.41(15) 11_455 9_444 ? W1B W3 W2B 59.59(15) 10_554 9_444 ? W2B W3 W2B 90.0 14_554 9_444 ? W2B W3 W2B 90.0 13_444 9_444 ? W2B W3 W2B 180.0 10_554 9_444 ? W1B W3 Ba3 120.43(15) 9_444 13_444 ? W1B W3 Ba3 120.43(15) 12_545 13_444 ? W1B W3 Ba3 59.57(15) 11_455 13_444 ? W1B W3 Ba3 59.57(15) 10_554 13_444 ? W2B W3 Ba3 180.0 14_554 13_444 ? W2B W3 Ba3 0.0 13_444 13_444 ? W2B W3 Ba3 90.0 10_554 13_444 ? W2B W3 Ba3 90.0 9_444 13_444 ? W1B W3 Ba3 120.41(15) 9_444 9_444 ? W1B W3 Ba3 59.59(15) 12_545 9_444 ? W1B W3 Ba3 120.41(15) 11_455 9_444 ? W1B W3 Ba3 59.59(15) 10_554 9_444 ? W2B W3 Ba3 90.0 14_554 9_444 ? W2B W3 Ba3 90.0 13_444 9_444 ? W2B W3 Ba3 180.0 10_554 9_444 ? W2B W3 Ba3 0.0 9_444 9_444 ? Ba3 W3 Ba3 90.0 13_444 9_444 ? W1B W3 Ba3 59.57(15) 9_444 14_554 ? W1B W3 Ba3 59.57(15) 12_545 14_554 ? W1B W3 Ba3 120.43(15) 11_455 14_554 ? W1B W3 Ba3 120.43(15) 10_554 14_554 ? W2B W3 Ba3 0.0 14_554 14_554 ? W2B W3 Ba3 180.0 13_444 14_554 ? W2B W3 Ba3 90.0 10_554 14_554 ? W2B W3 Ba3 90.0 9_444 14_554 ? Ba3 W3 Ba3 180.0 13_444 14_554 ? Ba3 W3 Ba3 90.0 9_444 14_554 ? W1B W3 Ba3 59.59(15) 9_444 10_554 ? W1B W3 Ba3 120.41(15) 12_545 10_554 ? W1B W3 Ba3 59.59(15) 11_455 10_554 ? W1B W3 Ba3 120.41(15) 10_554 10_554 ? W2B W3 Ba3 90.0 14_554 10_554 ? W2B W3 Ba3 90.0 13_444 10_554 ? W2B W3 Ba3 0.0 10_554 10_554 ? W2B W3 Ba3 180.0 9_444 10_554 ? Ba3 W3 Ba3 90.0 13_444 10_554 ? Ba3 W3 Ba3 180.0 9_444 10_554 ? Ba3 W3 Ba3 90.0 14_554 10_554 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.964 _refine_diff_density_min -3.550 _refine_diff_density_rms 0.274