data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Potassium Thorium Arsenate' _chemical_melting_point 'N/A' _chemical_formula_moiety 'K2Th(AsO4)2' _chemical_formula_sum 'As2 K2 O8 Th' _chemical_formula_weight 588.08 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' 'K' 'K' 0.2009 0.2494 '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' 'Th' 'Th' -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic ' _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.7576(3) _cell_length_b 11.3648(3) _cell_length_c 9.4826(4) _cell_angle_alpha 90.00 _cell_angle_beta 110.756(5) _cell_angle_gamma 90.00 _cell_volume 781.75(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15880 _cell_measurement_theta_min 2.9011 _cell_measurement_theta_max 34.7096 _exptl_crystal_description 'Block' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.1111 _exptl_crystal_size_mid 0.0826 _exptl_crystal_size_min 0.0705 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.997 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 28.551 _exptl_absorpt_correction_T_min 0.44350 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4532 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 30.48 _reflns_number_total 4532 _reflns_number_gt 3990 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'smart' _computing_cell_refinement 'smart saint' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXP-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXCIF-97 (Sheldrick, 2000)' _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^)+(0.0699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4532 _refine_ls_number_parameters 121 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0935 _refine_ls_wR_factor_gt 0.0921 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.007 _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 Th1 Th 0.97525(2) 0.136537(15) 0.719038(17) 0.00618(7) Uani 1 1 d . . . As1 As 0.70997(7) 0.36179(4) 0.64631(6) 0.00682(11) Uani 1 1 d . . . As2 As 0.82466(7) 0.13182(4) 0.35810(6) 0.00705(11) Uani 1 1 d . . . K1 K 0.39815(16) 0.12563(11) 0.54448(14) 0.0167(3) Uani 1 1 d . . . K2 K 1.1153(2) 0.38092(12) 0.45120(15) 0.0206(3) Uani 1 1 d . . . O1 O 0.7639(5) 0.2606(3) 0.2668(4) 0.0118(7) Uani 1 1 d . . . O2 O 0.5316(5) 0.3594(3) 0.4815(4) 0.0127(8) Uani 1 1 d . . . O3 O 0.9129(5) 0.3434(3) 0.6209(5) 0.0139(7) Uani 1 1 d . . . O4 O 0.7082(5) 0.2403(3) 0.7491(4) 0.0115(7) Uani 1 1 d . . . O5 O 0.7080(5) 0.1062(3) 0.4757(4) 0.0113(7) Uani 1 1 d . . . O6 O 1.0419(5) 0.1383(3) 0.4848(4) 0.0109(7) Uani 1 1 d . . . O7 O 0.7164(5) 0.4852(3) 0.7439(4) 0.0133(7) Uani 1 1 d . . . O8 O 0.8085(5) 0.0212(3) 0.2358(4) 0.0126(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Th1 0.00528(10) 0.00555(10) 0.00848(10) 0.00037(5) 0.00340(7) 0.00001(6) As1 0.0067(2) 0.0064(2) 0.0082(2) 0.00032(14) 0.00357(17) 0.00133(17) As2 0.0070(2) 0.0066(2) 0.0083(2) 0.00044(14) 0.00360(17) 0.00218(16) K1 0.0106(6) 0.0168(6) 0.0241(6) -0.0042(4) 0.0079(5) -0.0042(4) K2 0.0294(8) 0.0172(6) 0.0224(6) -0.0056(4) 0.0180(5) -0.0068(5) O1 0.0107(17) 0.0089(16) 0.0165(16) 0.0036(13) 0.0058(13) 0.0026(14) O2 0.0080(18) 0.018(2) 0.0095(17) 0.0004(12) 0.0003(13) 0.0023(14) O3 0.0133(19) 0.0094(16) 0.0208(19) 0.0012(14) 0.0082(14) 0.0020(14) O4 0.0111(17) 0.0111(17) 0.0150(16) 0.0049(13) 0.0081(13) 0.0021(13) O5 0.0099(17) 0.0137(17) 0.0141(16) -0.0006(13) 0.0091(13) -0.0009(14) O6 0.0091(17) 0.0132(18) 0.0101(16) 0.0008(11) 0.0031(13) 0.0017(13) O7 0.0144(18) 0.0093(17) 0.0159(16) -0.0031(13) 0.0050(13) 0.0042(14) O8 0.0134(17) 0.0108(17) 0.0136(16) -0.0018(13) 0.0048(13) 0.0046(14) _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 Th1 O2 2.370(4) 4_666 ? Th1 O7 2.379(4) 2_646 ? Th1 O8 2.388(4) 3_756 ? Th1 O1 2.422(4) 4_666 ? Th1 O6 2.453(4) . ? Th1 O4 2.487(4) . ? Th1 O3 2.511(3) . ? Th1 O5 2.520(4) . ? Th1 As2 3.2012(5) . ? Th1 As1 3.2028(5) . ? Th1 K2 4.1279(13) 4_566 ? Th1 K2 4.1594(13) . ? As1 O7 1.671(4) . ? As1 O2 1.681(4) . ? As1 O3 1.687(4) . ? As1 O4 1.693(3) . ? As1 K2 3.4829(15) 3_766 ? As1 K1 3.5116(13) . ? As1 K1 3.5356(13) 4_666 ? As2 O1 1.681(3) . ? As2 O8 1.684(4) . ? As2 O6 1.690(4) . ? As2 O5 1.692(4) . ? As2 K2 3.5308(15) . ? As2 K2 3.6201(14) 4_565 ? As2 K1 3.6787(14) 3_656 ? K1 O6 2.621(4) 1_455 ? K1 O5 2.713(4) . ? K1 O5 2.747(4) 3_656 ? K1 O4 2.818(4) . ? K1 O1 2.959(4) 4_566 ? K1 O7 2.975(4) 4_565 ? K1 O2 2.988(4) . ? K1 O4 3.068(4) 4_565 ? K1 O7 3.356(4) 2_646 ? K1 K1 3.508(3) 3_656 ? K1 As1 3.5356(13) 4_565 ? K2 O3 2.651(4) . ? K2 O4 2.659(4) 4_665 ? K2 O8 2.810(4) 4_666 ? K2 O6 2.857(4) . ? K2 O1 2.997(4) . ? K2 O7 3.026(4) 3_766 ? K2 O2 3.149(4) 1_655 ? K2 O3 3.198(4) 3_766 ? K2 O1 3.229(4) 4_666 ? K2 As1 3.4829(15) 3_766 ? K2 K2 3.543(3) 3_766 ? O1 Th1 2.422(4) 4_565 ? O1 K1 2.959(4) 4_665 ? O1 K2 3.229(4) 4_565 ? O2 Th1 2.370(4) 4_565 ? O2 K2 3.149(4) 1_455 ? O3 K2 3.198(4) 3_766 ? O4 K2 2.659(4) 4_566 ? O4 K1 3.068(4) 4_666 ? O5 K1 2.747(4) 3_656 ? O6 K1 2.621(4) 1_655 ? O7 Th1 2.380(4) 2_656 ? O7 K1 2.975(4) 4_666 ? O7 K2 3.026(4) 3_766 ? O7 K1 3.356(4) 2_656 ? O8 Th1 2.388(4) 3_756 ? O8 K2 2.810(4) 4_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 O2 Th1 O7 75.60(13) 4_666 2_646 ? O2 Th1 O8 88.26(12) 4_666 3_756 ? O7 Th1 O8 82.34(14) 2_646 3_756 ? O2 Th1 O1 88.85(13) 4_666 4_666 ? O7 Th1 O1 154.93(12) 2_646 4_666 ? O8 Th1 O1 77.57(12) 3_756 4_666 ? O2 Th1 O6 158.63(14) 4_666 . ? O7 Th1 O6 118.86(12) 2_646 . ? O8 Th1 O6 78.94(12) 3_756 . ? O1 Th1 O6 71.81(12) 4_666 . ? O2 Th1 O4 73.84(12) 4_666 . ? O7 Th1 O4 74.73(12) 2_646 . ? O8 Th1 O4 153.69(12) 3_756 . ? O1 Th1 O4 120.14(13) 4_666 . ? O6 Th1 O4 123.49(12) . . ? O2 Th1 O3 108.10(13) 4_666 . ? O7 Th1 O3 133.07(13) 2_646 . ? O8 Th1 O3 143.14(13) 3_756 . ? O1 Th1 O3 70.21(12) 4_666 . ? O6 Th1 O3 74.45(12) . . ? O4 Th1 O3 62.57(12) . . ? O2 Th1 O5 138.59(13) 4_666 . ? O7 Th1 O5 71.46(12) 2_646 . ? O8 Th1 O5 111.06(12) 3_756 . ? O1 Th1 O5 130.04(12) 4_666 . ? O6 Th1 O5 62.69(12) . . ? O4 Th1 O5 73.81(12) . . ? O3 Th1 O5 78.50(13) . . ? O2 Th1 As2 169.99(10) 4_666 . ? O7 Th1 As2 97.78(9) 2_646 . ? O8 Th1 As2 98.41(8) 3_756 . ? O1 Th1 As2 99.84(9) 4_666 . ? O6 Th1 As2 31.36(9) . . ? O4 Th1 As2 97.32(8) . . ? O3 Th1 As2 70.74(9) . . ? O5 Th1 As2 31.65(8) . . ? O2 Th1 As1 94.36(9) 4_666 . ? O7 Th1 As1 102.84(9) 2_646 . ? O8 Th1 As1 174.64(9) 3_756 . ? O1 Th1 As1 97.78(8) 4_666 . ? O6 Th1 As1 97.14(8) . . ? O4 Th1 As1 31.53(8) . . ? O3 Th1 As1 31.49(9) . . ? O5 Th1 As1 69.79(8) . . ? As2 Th1 As1 79.630(14) . . ? O2 Th1 K2 49.37(10) 4_666 4_566 ? O7 Th1 K2 46.41(9) 2_646 4_566 ? O8 Th1 K2 115.67(9) 3_756 4_566 ? O1 Th1 K2 132.74(9) 4_666 4_566 ? O6 Th1 K2 152.00(9) . 4_566 ? O4 Th1 K2 38.11(8) . 4_566 ? O3 Th1 K2 99.47(9) . 4_566 ? O5 Th1 K2 89.38(8) . 4_566 ? As2 Th1 K2 120.65(2) . 4_566 ? As1 Th1 K2 69.44(2) . 4_566 ? O2 Th1 K2 129.60(9) 4_666 . ? O7 Th1 K2 152.24(9) 2_646 . ? O8 Th1 K2 106.98(9) 3_756 . ? O1 Th1 K2 50.78(9) 4_666 . ? O6 Th1 K2 42.03(8) . . ? O4 Th1 K2 99.31(8) . . ? O3 Th1 K2 37.49(9) . . ? O5 Th1 K2 80.81(8) . . ? As2 Th1 K2 55.50(2) . . ? As1 Th1 K2 67.78(2) . . ? K2 Th1 K2 136.90(2) 4_566 . ? O7 As1 O2 112.42(18) . . ? O7 As1 O3 109.69(18) . . ? O2 As1 O3 111.5(2) . . ? O7 As1 O4 111.71(19) . . ? O2 As1 O4 110.53(18) . . ? O3 As1 O4 100.34(17) . . ? O7 As1 Th1 131.36(13) . . ? O2 As1 Th1 116.22(13) . . ? O3 As1 Th1 51.02(12) . . ? O4 As1 Th1 50.21(12) . . ? O7 As1 K2 60.31(13) . 3_766 ? O2 As1 K2 92.06(13) . 3_766 ? O3 As1 K2 66.16(12) . 3_766 ? O4 As1 K2 157.05(13) . 3_766 ? Th1 As1 K2 116.57(3) . 3_766 ? O7 As1 K1 132.53(14) . . ? O2 As1 K1 58.16(13) . . ? O3 As1 K1 116.90(12) . . ? O4 As1 K1 52.39(13) . . ? Th1 As1 K1 77.04(2) . . ? K2 As1 K1 149.73(3) 3_766 . ? O7 As1 K1 56.95(13) . 4_666 ? O2 As1 K1 152.38(14) . 4_666 ? O3 As1 K1 95.99(14) . 4_666 ? O4 As1 K1 60.17(13) . 4_666 ? Th1 As1 K1 79.15(2) . 4_666 ? K2 As1 K1 101.38(3) 3_766 4_666 ? K1 As1 K1 107.94(3) . 4_666 ? O1 As2 O8 110.86(18) . . ? O1 As2 O6 110.84(18) . . ? O8 As2 O6 109.52(17) . . ? O1 As2 O5 111.79(19) . . ? O8 As2 O5 113.52(18) . . ? O6 As2 O5 99.82(18) . . ? O1 As2 Th1 117.75(13) . . ? O8 As2 Th1 131.19(12) . . ? O6 As2 Th1 49.07(13) . . ? O5 As2 Th1 51.38(12) . . ? O1 As2 K2 57.88(13) . . ? O8 As2 K2 130.96(13) . . ? O6 As2 K2 53.11(12) . . ? O5 As2 K2 114.60(13) . . ? Th1 As2 K2 76.14(2) . . ? O1 As2 K2 63.11(13) . 4_565 ? O8 As2 K2 48.73(12) . 4_565 ? O6 As2 K2 135.84(13) . 4_565 ? O5 As2 K2 123.57(13) . 4_565 ? Th1 As2 K2 174.95(3) . 4_565 ? K2 As2 K2 107.70(3) . 4_565 ? O1 As2 K1 138.67(14) . 3_656 ? O8 As2 K1 69.67(13) . 3_656 ? O6 As2 K1 107.15(12) . 3_656 ? O5 As2 K1 44.70(13) . 3_656 ? Th1 As2 K1 76.75(2) . 3_656 ? K2 As2 K1 152.89(3) . 3_656 ? K2 As2 K1 99.36(3) 4_565 3_656 ? O6 K1 O5 155.32(12) 1_455 . ? O6 K1 O5 76.73(11) 1_455 3_656 ? O5 K1 O5 100.05(11) . 3_656 ? O6 K1 O4 134.47(12) 1_455 . ? O5 K1 O4 65.82(11) . . ? O5 K1 O4 130.80(12) 3_656 . ? O6 K1 O1 61.28(11) 1_455 4_566 ? O5 K1 O1 140.54(11) . 4_566 ? O5 K1 O1 107.24(11) 3_656 4_566 ? O4 K1 O1 74.77(11) . 4_566 ? O6 K1 O7 73.19(11) 1_455 4_565 ? O5 K1 O7 83.97(11) . 4_565 ? O5 K1 O7 59.90(10) 3_656 4_565 ? O4 K1 O7 148.73(12) . 4_565 ? O1 K1 O7 134.46(12) 4_566 4_565 ? O6 K1 O2 108.77(11) 1_455 . ? O5 K1 O2 67.97(12) . . ? O5 K1 O2 162.86(12) 3_656 . ? O4 K1 O2 56.94(10) . . ? O1 K1 O2 89.33(11) 4_566 . ? O7 K1 O2 105.37(11) 4_565 . ? O6 K1 O4 69.33(11) 1_455 4_565 ? O5 K1 O4 90.04(11) . 4_565 ? O5 K1 O4 112.18(11) 3_656 4_565 ? O4 K1 O4 114.55(7) . 4_565 ? O1 K1 O4 104.89(10) 4_566 4_565 ? O7 K1 O4 54.84(10) 4_565 4_565 ? O2 K1 O4 57.61(10) . 4_565 ? O6 K1 O7 143.42(11) 1_455 2_646 ? O5 K1 O7 55.08(10) . 2_646 ? O5 K1 O7 76.53(10) 3_656 2_646 ? O4 K1 O7 56.37(10) . 2_646 ? O1 K1 O7 104.24(10) 4_566 2_646 ? O7 K1 O7 113.01(8) 4_565 2_646 ? O2 K1 O7 104.12(10) . 2_646 ? O4 K1 O7 145.08(10) 4_565 2_646 ? O6 K1 K1 121.53(9) 1_455 3_656 ? O5 K1 K1 50.45(8) . 3_656 ? O5 K1 K1 49.60(8) 3_656 3_656 ? O4 K1 K1 101.24(9) . 3_656 ? O1 K1 K1 146.02(9) 4_566 3_656 ? O7 K1 K1 61.71(8) 4_565 3_656 ? O2 K1 K1 117.27(10) . 3_656 ? O4 K1 K1 107.23(8) 4_565 3_656 ? O7 K1 K1 51.30(7) 2_646 3_656 ? O6 K1 As1 126.04(9) 1_455 . ? O5 K1 As1 62.97(8) . . ? O5 K1 As1 155.86(9) 3_656 . ? O4 K1 As1 28.41(7) . . ? O1 K1 As1 81.50(8) 4_566 . ? O7 K1 As1 129.31(8) 4_565 . ? O2 K1 As1 28.54(7) . . ? O4 K1 As1 86.15(7) 4_565 . ? O7 K1 As1 79.52(7) 2_646 . ? K1 K1 As1 111.29(5) 3_656 . ? O6 K1 As1 76.26(8) 1_455 4_565 ? O5 K1 As1 79.18(8) . 4_565 ? O5 K1 As1 87.95(8) 3_656 4_565 ? O4 K1 As1 130.18(8) . 4_565 ? O1 K1 As1 128.81(8) 4_566 4_565 ? O7 K1 As1 28.09(7) 4_565 4_565 ? O2 K1 As1 77.98(8) . 4_565 ? O4 K1 As1 28.59(6) 4_565 4_565 ? O7 K1 As1 126.93(7) 2_646 4_565 ? K1 K1 As1 80.03(4) 3_656 4_565 ? As1 K1 As1 104.25(3) . 4_565 ? O3 K2 O4 136.40(12) . 4_665 ? O3 K2 O8 73.13(12) . 4_666 ? O4 K2 O8 135.13(13) 4_665 4_666 ? O3 K2 O6 65.96(11) . . ? O4 K2 O6 72.28(11) 4_665 . ? O8 K2 O6 109.53(11) 4_666 . ? O3 K2 O1 70.65(12) . . ? O4 K2 O1 76.46(12) 4_665 . ? O8 K2 O1 143.71(11) 4_666 . ? O6 K2 O1 56.53(10) . . ? O3 K2 O7 158.26(11) . 3_766 ? O4 K2 O7 62.23(11) 4_665 3_766 ? O8 K2 O7 100.91(11) 4_666 3_766 ? O6 K2 O7 134.42(11) . 3_766 ? O1 K2 O7 111.91(10) . 3_766 ? O3 K2 O2 137.83(12) . 1_655 ? O4 K2 O2 59.63(11) 4_665 1_655 ? O8 K2 O2 76.26(11) 4_666 1_655 ? O6 K2 O2 98.83(11) . 1_655 ? O1 K2 O2 135.19(11) . 1_655 ? O7 K2 O2 56.21(10) 3_766 1_655 ? O3 K2 O3 106.10(10) . 3_766 ? O4 K2 O3 111.67(12) 4_665 3_766 ? O8 K2 O3 77.90(11) 4_666 3_766 ? O6 K2 O3 165.60(12) . 3_766 ? O1 K2 O3 110.08(11) . 3_766 ? O7 K2 O3 52.27(10) 3_766 3_766 ? O2 K2 O3 94.91(10) 1_655 3_766 ? O3 K2 O1 56.70(11) . 4_666 ? O4 K2 O1 108.11(11) 4_665 4_666 ? O8 K2 O1 54.08(10) 4_666 4_666 ? O6 K2 O1 55.63(10) . 4_666 ? O1 K2 O1 105.40(8) . 4_666 ? O7 K2 O1 136.68(11) 3_766 4_666 ? O2 K2 O1 81.90(10) 1_655 4_666 ? O3 K2 O1 131.38(10) 3_766 4_666 ? O3 K2 As1 131.78(9) . 3_766 ? O4 K2 As1 90.77(9) 4_665 3_766 ? O8 K2 As1 78.32(8) 4_666 3_766 ? O6 K2 As1 162.14(9) . 3_766 ? O1 K2 As1 125.97(8) . 3_766 ? O7 K2 As1 28.67(7) 3_766 3_766 ? O2 K2 As1 66.81(7) 1_655 3_766 ? O3 K2 As1 28.86(7) 3_766 3_766 ? O1 K2 As1 128.28(8) 4_666 3_766 ? O3 K2 As2 63.87(8) . . ? O4 K2 As2 73.52(8) 4_665 . ? O8 K2 As2 129.29(8) 4_666 . ? O6 K2 As2 28.23(8) . . ? O1 K2 As2 28.36(7) . . ? O7 K2 As2 128.76(8) 3_766 . ? O2 K2 As2 120.27(8) 1_655 . ? O3 K2 As2 137.98(9) 3_766 . ? O1 K2 As2 79.57(7) 4_666 . ? As1 K2 As2 151.75(4) 3_766 . ? O3 K2 K2 60.13(8) . 3_766 ? O4 K2 K2 151.05(11) 4_665 3_766 ? O8 K2 K2 66.03(9) 4_666 3_766 ? O6 K2 K2 124.70(10) . 3_766 ? O1 K2 K2 93.55(9) . 3_766 ? O7 K2 K2 98.21(9) 3_766 3_766 ? O2 K2 K2 129.18(9) 1_655 3_766 ? O3 K2 K2 45.97(8) 3_766 3_766 ? O1 K2 K2 100.71(8) 4_666 3_766 ? As1 K2 K2 73.03(4) 3_766 3_766 ? As2 K2 K2 109.94(6) . 3_766 ? As2 O1 Th1 126.1(2) . 4_565 ? As2 O1 K1 129.95(19) . 4_665 ? Th1 O1 K1 101.03(11) 4_565 4_665 ? As2 O1 K2 93.77(15) . . ? Th1 O1 K2 118.58(13) 4_565 . ? K1 O1 K2 74.88(9) 4_665 . ? As2 O1 K2 89.23(14) . 4_565 ? Th1 O1 K2 93.69(11) 4_565 4_565 ? K1 O1 K2 69.97(9) 4_665 4_565 ? K2 O1 K2 136.07(14) . 4_565 ? As1 O2 Th1 139.6(2) . 4_565 ? As1 O2 K1 93.30(15) . . ? Th1 O2 K1 106.20(13) 4_565 . ? As1 O2 K2 124.28(19) . 1_455 ? Th1 O2 K2 95.80(12) 4_565 1_455 ? K1 O2 K2 70.75(9) . 1_455 ? As1 O3 Th1 97.49(16) . . ? As1 O3 K2 148.2(2) . . ? Th1 O3 K2 107.32(14) . . ? As1 O3 K2 84.98(13) . 3_766 ? Th1 O3 K2 170.38(16) . 3_766 ? K2 O3 K2 73.90(10) . 3_766 ? As1 O4 Th1 98.25(15) . . ? As1 O4 K2 153.82(19) . 4_566 ? Th1 O4 K2 106.64(13) . 4_566 ? As1 O4 K1 99.20(15) . . ? Th1 O4 K1 104.12(13) . . ? K2 O4 K1 82.72(11) 4_566 . ? As1 O4 K1 91.24(15) . 4_666 ? Th1 O4 K1 100.96(12) . 4_666 ? K2 O4 K1 76.38(10) 4_566 4_666 ? K1 O4 K1 151.04(14) . 4_666 ? As2 O5 Th1 96.97(16) . . ? As2 O5 K1 150.6(2) . . ? Th1 O5 K1 106.29(12) . . ? As2 O5 K1 109.62(17) . 3_656 ? Th1 O5 K1 108.90(13) . 3_656 ? K1 O5 K1 79.95(11) . 3_656 ? As2 O6 Th1 99.57(17) . . ? As2 O6 K1 149.4(2) . 1_655 ? Th1 O6 K1 110.41(14) . 1_655 ? As2 O6 K2 98.65(15) . . ? Th1 O6 K2 102.89(12) . . ? K1 O6 K2 80.82(11) 1_655 . ? As1 O7 Th1 142.3(2) . 2_656 ? As1 O7 K1 94.95(15) . 4_666 ? Th1 O7 K1 105.87(13) 2_656 4_666 ? As1 O7 K2 91.02(15) . 3_766 ? Th1 O7 K2 98.87(12) 2_656 3_766 ? K1 O7 K2 129.64(14) 4_666 3_766 ? As1 O7 K1 125.13(17) . 2_656 ? Th1 O7 K1 92.22(11) 2_656 2_656 ? K1 O7 K1 66.99(8) 4_666 2_656 ? K2 O7 K1 68.91(8) 3_766 2_656 ? As2 O8 Th1 124.09(18) . 3_756 ? As2 O8 K2 104.50(16) . 4_565 ? Th1 O8 K2 124.81(14) 3_756 4_565 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.145 _refine_diff_density_min -1.795 _refine_diff_density_rms 0.367