Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Gregory, Duncan' 'Baker, Charles F.' 'Barker, Marten G.' 'Blake, Alexander J.' 'Wilson, Claire' _publ_contact_author_name 'Dr Duncan Gregory' _publ_contact_author_address ; School of Chemistry University of Nottingham University Park Nottingham NG7 2RD UNITED KINGDOM ; _publ_contact_author_email 'DUNCAN.GREGORY@NOTTINGHAM.AC.UK' _publ_contact_author_phone '0115 951 4594' _publ_contact_author_fax '0115 951 3563' _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' _publ_section_title ; New families of mixed alkaline-earth nitromolybdates and nitridotungstates, (Ba,Sr)3[MN4] (M = Mo, W) ; ##################################################################### data_srba3mon _database_code_CSD 188975 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridomolybdate (VI) ; _chemical_name_common 'strontium Barium nitridomolybdate' _chemical_melting_point ? _chemical_formula_moiety 'Sr0.89 Ba2.11 Mo N4' _chemical_formula_sum 'Ba2.13 Mo N4 Sr0.87' _chemical_formula_weight 519.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Mo' 'Mo' -1.6832 0.6857 '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 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.662(5) _cell_length_b 10.095(5) _cell_length_c 12.002(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_volume 1291.8(10) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 949 _cell_measurement_theta_min 3.26 _cell_measurement_theta_max 28.64 _exptl_crystal_description 'plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776.4 _exptl_absorpt_coefficient_mu 21.783 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.056 _exptl_absorpt_correction_T_max 0.144 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 7654 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.0377 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 28.64 _reflns_number_total 1802 _reflns_number_gt 1373 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Sir97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1466P)^2^+1.5175P] 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 1552 _refine_ls_number_parameters 75 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0738 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.1761 _refine_ls_wR_factor_gt 0.1726 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _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 Mo1 Mo 0.40303(11) -0.29830(10) -0.11503(8) 0.0084(3) Uani 1 1 d . . . Ba1 Ba 0.72674(7) -0.30648(7) -0.11610(5) 0.0108(3) Uani 1 1 d . . . Ba2 Ba 0.47145(7) -0.62673(6) -0.14596(6) 0.0078(3) Uani 0.896(12) 1 d P . . Sr2 Sr 0.47145(7) -0.62673(6) -0.14596(6) 0.0078(3) Uani 0.104(12) 1 d P . . Ba3 Ba 0.37470(9) 0.03154(9) -0.10531(7) 0.0064(4) Uani 0.218(13) 1 d P . . Sr3 Sr 0.37470(9) 0.03154(9) -0.10531(7) 0.0064(4) Uani 0.782(13) 1 d P . . N1 N 0.5050(10) -0.1827(9) -0.0327(8) 0.0100(19) Uani 1 1 d . . . N2 N 0.2744(9) -0.2010(9) -0.1793(9) 0.014(2) Uani 1 1 d . . . N3 N 0.5051(11) -0.3777(9) -0.2218(8) 0.012(2) Uani 1 1 d . . . N4 N 0.3423(10) -0.4265(9) -0.0166(7) 0.0124(19) 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 Mo1 0.0136(6) 0.0048(6) 0.0068(6) -0.0021(3) -0.0005(3) 0.0002(4) Ba1 0.0157(5) 0.0094(5) 0.0071(4) -0.0009(2) -0.0010(2) -0.0007(3) Ba2 0.0154(5) 0.0016(4) 0.0063(5) 0.0005(2) 0.0003(2) -0.0007(2) Sr2 0.0154(5) 0.0016(4) 0.0063(5) 0.0005(2) 0.0003(2) -0.0007(2) Ba3 0.0129(6) 0.0006(5) 0.0056(6) 0.0003(3) 0.0007(3) -0.0004(3) Sr3 0.0129(6) 0.0006(5) 0.0056(6) 0.0003(3) 0.0007(3) -0.0004(3) N1 0.017(5) 0.005(4) 0.008(5) -0.003(3) -0.006(4) 0.002(4) N2 0.018(6) 0.011(5) 0.013(5) -0.003(4) -0.003(4) 0.003(4) N3 0.019(5) 0.011(5) 0.005(5) 0.003(3) -0.003(4) 0.003(4) N4 0.020(5) 0.009(4) 0.008(4) 0.001(4) 0.005(4) 0.003(4) _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 Mo1 N2 1.855(10) . ? Mo1 N3 1.863(11) . ? Mo1 N4 1.868(9) . ? Mo1 N1 1.876(9) . ? Mo1 Ba3 3.345(2) . ? Mo1 Ba2 3.415(2) . ? Mo1 Sr3 3.4253(19) 7_655 ? Mo1 Ba3 3.4253(19) 7_655 ? Mo1 Ba1 3.452(2) . ? Mo1 Sr2 3.4894(17) 5_645 ? Ba1 N2 2.724(10) 6_655 ? Ba1 N3 2.777(11) . ? Ba1 N1 2.855(10) . ? Ba1 N4 3.096(9) 3_545 ? Ba1 N4 3.217(9) 5_645 ? Ba1 N1 3.464(11) 3_545 ? Ba1 Mo1 3.5139(16) 3_545 ? Ba1 N2 3.583(11) 3_545 ? Ba1 N3 3.621(11) 6_655 ? Ba1 Sr2 3.7116(17) 7_765 ? Ba1 Ba2 3.7116(17) 7_765 ? Ba2 N3 2.698(10) . ? Ba2 N2 2.756(10) 7_655 ? Ba2 N4 2.835(10) 5_645 ? Ba2 N1 2.892(10) 5_645 ? Ba2 N4 2.897(9) . ? Ba2 N3 3.000(9) 4_644 ? Ba2 Mo1 3.4894(17) 5_645 ? Ba2 N2 3.507(11) 4_644 ? Ba2 Mo1 3.6083(16) 4_644 ? Ba2 Sr3 3.634(2) 1_545 ? Ba2 Ba3 3.634(2) 1_545 ? Ba3 N4 2.582(11) 7_665 ? Ba3 N1 2.592(9) 5_655 ? Ba3 N3 2.605(10) 4_654 ? Ba3 N1 2.714(9) . ? Ba3 N2 2.728(10) . ? Ba3 N2 3.257(10) 7_665 ? Ba3 Mo1 3.4253(19) 7_665 ? Ba3 Sr2 3.634(2) 1_565 ? Ba3 Ba2 3.634(2) 1_565 ? Ba3 Sr3 3.733(2) 5_655 ? Ba3 Ba3 3.733(2) 5_655 ? N1 Sr3 2.592(9) 5_655 ? N1 Ba3 2.592(9) 5_655 ? N1 Sr2 2.892(10) 5_645 ? N1 Ba2 2.892(10) 5_645 ? N1 N3 3.005(12) . ? N1 N4 3.017(14) . ? N1 N2 3.029(14) . ? N1 Ba1 3.464(11) 3_445 ? N2 Ba1 2.724(10) 6 ? N2 Sr2 2.756(10) 7_665 ? N2 Ba2 2.756(10) 7_665 ? N2 N3 3.081(14) . ? N2 N4 3.086(14) . ? N2 Sr3 3.257(10) 7_655 ? N2 Ba3 3.257(10) 7_655 ? N2 Sr2 3.507(11) 4_654 ? N3 Sr3 2.605(10) 4_644 ? N3 Ba3 2.605(10) 4_644 ? N3 Sr2 3.000(9) 4_654 ? N3 Ba2 3.000(9) 4_654 ? N3 N4 3.053(15) . ? N3 N2 3.583(15) 6_655 ? N4 Sr3 2.582(11) 7_655 ? N4 Ba3 2.582(11) 7_655 ? N4 Sr2 2.835(10) 5_645 ? N4 Ba2 2.835(10) 5_645 ? N4 Ba1 3.096(9) 3_445 ? N4 Ba1 3.217(9) 5_645 ? 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 N2 Mo1 N3 111.9(4) . . ? N2 Mo1 N4 111.9(5) . . ? N3 Mo1 N4 109.9(4) . . ? N2 Mo1 N1 108.5(4) . . ? N3 Mo1 N1 107.0(4) . . ? N4 Mo1 N1 107.4(4) . . ? N2 Mo1 Ba3 54.6(3) . . ? N3 Mo1 Ba3 120.3(3) . . ? N4 Mo1 Ba3 129.5(3) . . ? N1 Mo1 Ba3 54.2(3) . . ? N2 Mo1 Ba2 128.8(3) . . ? N3 Mo1 Ba2 51.9(3) . . ? N4 Mo1 Ba2 58.0(3) . . ? N1 Mo1 Ba2 122.5(3) . . ? Ba3 Mo1 Ba2 171.64(4) . . ? N2 Mo1 Sr3 68.9(3) . 7_655 ? N3 Mo1 Sr3 108.2(3) . 7_655 ? N4 Mo1 Sr3 48.0(3) . 7_655 ? N1 Mo1 Sr3 142.6(3) . 7_655 ? Ba3 Mo1 Sr3 114.83(4) . 7_655 ? Ba2 Mo1 Sr3 72.63(4) . 7_655 ? N2 Mo1 Ba3 68.9(3) . 7_655 ? N3 Mo1 Ba3 108.2(3) . 7_655 ? N4 Mo1 Ba3 48.0(3) . 7_655 ? N1 Mo1 Ba3 142.6(3) . 7_655 ? Ba3 Mo1 Ba3 114.83(4) . 7_655 ? Ba2 Mo1 Ba3 72.63(4) . 7_655 ? Sr3 Mo1 Ba3 0.00(4) 7_655 7_655 ? N2 Mo1 Ba1 138.6(3) . . ? N3 Mo1 Ba1 53.3(3) . . ? N4 Mo1 Ba1 109.4(3) . . ? N1 Mo1 Ba1 55.8(3) . . ? Ba3 Mo1 Ba1 96.56(3) . . ? Ba2 Mo1 Ba1 76.28(3) . . ? Sr3 Mo1 Ba1 148.47(4) 7_655 . ? Ba3 Mo1 Ba1 148.47(4) 7_655 . ? N2 Mo1 Sr2 140.5(3) . 5_645 ? N3 Mo1 Sr2 107.5(3) . 5_645 ? N4 Mo1 Sr2 54.2(3) . 5_645 ? N1 Mo1 Sr2 55.9(3) . 5_645 ? Ba3 Mo1 Sr2 102.66(3) . 5_645 ? Ba2 Mo1 Sr2 78.76(3) . 5_645 ? Sr3 Mo1 Sr2 101.08(4) 7_655 5_645 ? Ba3 Mo1 Sr2 101.08(4) 7_655 5_645 ? Ba1 Mo1 Sr2 67.34(3) . 5_645 ? N2 Ba1 N3 81.3(3) 6_655 . ? N2 Ba1 N1 107.4(3) 6_655 . ? N3 Ba1 N1 64.5(3) . . ? N2 Ba1 N4 95.3(3) 6_655 3_545 ? N3 Ba1 N4 140.4(3) . 3_545 ? N1 Ba1 N4 79.4(3) . 3_545 ? N2 Ba1 N4 144.7(3) 6_655 5_645 ? N3 Ba1 N4 79.3(3) . 5_645 ? N1 Ba1 N4 90.2(3) . 5_645 ? N4 Ba1 N4 118.2(3) 3_545 5_645 ? N2 Ba1 Mo1 100.4(2) 6_655 . ? N3 Ba1 Mo1 32.6(2) . . ? N1 Ba1 Mo1 32.91(19) . . ? N4 Ba1 Mo1 112.20(19) 3_545 . ? N4 Ba1 Mo1 77.85(19) 5_645 . ? N2 Ba1 N1 108.5(3) 6_655 3_545 ? N3 Ba1 N1 163.0(2) . 3_545 ? N1 Ba1 N1 122.83(7) . 3_545 ? N4 Ba1 N1 54.4(2) 3_545 3_545 ? N4 Ba1 N1 85.1(2) 5_645 3_545 ? Mo1 Ba1 N1 148.75(16) . 3_545 ? N2 Ba1 Mo1 119.6(2) 6_655 3_545 ? N3 Ba1 Mo1 153.4(2) . 3_545 ? N1 Ba1 Mo1 91.98(19) . 3_545 ? N4 Ba1 Mo1 32.04(17) 3_545 3_545 ? N4 Ba1 Mo1 89.08(18) 5_645 3_545 ? Mo1 Ba1 Mo1 121.64(3) . 3_545 ? N1 Ba1 Mo1 31.18(15) 3_545 3_545 ? N2 Ba1 N2 149.0(2) 6_655 3_545 ? N3 Ba1 N2 125.3(3) . 3_545 ? N1 Ba1 N2 76.2(2) . 3_545 ? N4 Ba1 N2 54.4(2) 3_545 3_545 ? N4 Ba1 N2 63.9(2) 5_645 3_545 ? Mo1 Ba1 N2 97.91(16) . 3_545 ? N1 Ba1 N2 50.9(2) 3_545 3_545 ? Mo1 Ba1 N2 30.29(16) 3_545 3_545 ? N2 Ba1 N3 56.0(3) 6_655 6_655 ? N3 Ba1 N3 113.62(14) . 6_655 ? N1 Ba1 N3 162.6(2) . 6_655 ? N4 Ba1 N3 95.8(2) 3_545 6_655 ? N4 Ba1 N3 106.7(2) 5_645 6_655 ? Mo1 Ba1 N3 145.71(17) . 6_655 ? N1 Ba1 N3 64.5(2) 3_545 6_655 ? Mo1 Ba1 N3 92.61(17) 3_545 6_655 ? N2 Ba1 N3 114.8(2) 3_545 6_655 ? N2 Ba1 Sr2 63.9(2) 6_655 7_765 ? N3 Ba1 Sr2 145.1(2) . 7_765 ? N1 Ba1 Sr2 122.54(19) . 7_765 ? N4 Ba1 Sr2 48.18(19) 3_545 7_765 ? N4 Ba1 Sr2 130.99(19) 5_645 7_765 ? Mo1 Ba1 Sr2 148.80(3) . 7_765 ? N1 Ba1 Sr2 47.37(16) 3_545 7_765 ? Mo1 Ba1 Sr2 57.68(3) 3_545 7_765 ? N2 Ba1 Sr2 87.84(16) 3_545 7_765 ? N3 Ba1 Sr2 48.28(16) 6_655 7_765 ? N2 Ba1 Ba2 63.9(2) 6_655 7_765 ? N3 Ba1 Ba2 145.1(2) . 7_765 ? N1 Ba1 Ba2 122.54(19) . 7_765 ? N4 Ba1 Ba2 48.18(19) 3_545 7_765 ? N4 Ba1 Ba2 130.99(19) 5_645 7_765 ? Mo1 Ba1 Ba2 148.80(3) . 7_765 ? N1 Ba1 Ba2 47.37(16) 3_545 7_765 ? Mo1 Ba1 Ba2 57.68(3) 3_545 7_765 ? N2 Ba1 Ba2 87.84(16) 3_545 7_765 ? N3 Ba1 Ba2 48.28(16) 6_655 7_765 ? Sr2 Ba1 Ba2 0.00(2) 7_765 7_765 ? N3 Ba2 N2 109.3(3) . 7_655 ? N3 Ba2 N4 87.9(3) . 5_645 ? N2 Ba2 N4 144.9(3) 7_655 5_645 ? N3 Ba2 N1 149.2(3) . 5_645 ? N2 Ba2 N1 90.5(3) 7_655 5_645 ? N4 Ba2 N1 63.6(3) 5_645 5_645 ? N3 Ba2 N4 66.0(3) . . ? N2 Ba2 N4 79.4(3) 7_655 . ? N4 Ba2 N4 80.3(3) 5_645 . ? N1 Ba2 N4 96.2(3) 5_645 . ? N3 Ba2 N3 126.68(6) . 4_644 ? N2 Ba2 N3 76.9(3) 7_655 4_644 ? N4 Ba2 N3 117.7(3) 5_645 4_644 ? N1 Ba2 N3 79.8(2) 5_645 4_644 ? N4 Ba2 N3 155.8(3) . 4_644 ? N3 Ba2 Mo1 32.9(2) . . ? N2 Ba2 Mo1 94.4(2) 7_655 . ? N4 Ba2 Mo1 83.74(19) 5_645 . ? N1 Ba2 Mo1 125.72(18) 5_645 . ? N4 Ba2 Mo1 33.15(18) . . ? N3 Ba2 Mo1 153.54(19) 4_644 . ? N3 Ba2 Mo1 117.0(2) . 5_645 ? N2 Ba2 Mo1 115.9(2) 7_655 5_645 ? N4 Ba2 Mo1 32.30(19) 5_645 5_645 ? N1 Ba2 Mo1 32.51(18) 5_645 5_645 ? N4 Ba2 Mo1 81.52(19) . 5_645 ? N3 Ba2 Mo1 105.05(19) 4_644 5_645 ? Mo1 Ba2 Mo1 101.24(3) . 5_645 ? N3 Ba2 N2 83.9(3) . 4_644 ? N2 Ba2 N2 126.15(19) 7_655 4_644 ? N4 Ba2 N2 84.9(2) 5_645 4_644 ? N1 Ba2 N2 103.5(3) 5_645 4_644 ? N4 Ba2 N2 146.8(3) . 4_644 ? N3 Ba2 N2 55.9(3) 4_644 4_644 ? Mo1 Ba2 N2 115.94(16) . 4_644 ? Mo1 Ba2 N2 101.19(17) 5_645 4_644 ? N3 Ba2 Mo1 97.4(2) . 4_644 ? N2 Ba2 Mo1 96.1(2) 7_655 4_644 ? N4 Ba2 Mo1 112.22(19) 5_645 4_644 ? N1 Ba2 Mo1 103.76(19) 5_645 4_644 ? N4 Ba2 Mo1 159.60(19) . 4_644 ? N3 Ba2 Mo1 31.0(2) 4_644 4_644 ? Mo1 Ba2 Mo1 129.17(3) . 4_644 ? Mo1 Ba2 Mo1 117.86(4) 5_645 4_644 ? N2 Ba2 Mo1 30.18(16) 4_644 4_644 ? N3 Ba2 Sr3 165.4(2) . 1_545 ? N2 Ba2 Sr3 59.4(2) 7_655 1_545 ? N4 Ba2 Sr3 106.63(19) 5_645 1_545 ? N1 Ba2 Sr3 45.05(18) 5_645 1_545 ? N4 Ba2 Sr3 117.10(19) . 1_545 ? N3 Ba2 Sr3 45.0(2) 4_644 1_545 ? Mo1 Ba2 Sr3 147.83(4) . 1_545 ? Mo1 Ba2 Sr3 77.43(3) 5_645 1_545 ? N2 Ba2 Sr3 95.55(16) 4_644 1_545 ? Mo1 Ba2 Sr3 75.90(3) 4_644 1_545 ? N3 Ba2 Ba3 165.4(2) . 1_545 ? N2 Ba2 Ba3 59.4(2) 7_655 1_545 ? N4 Ba2 Ba3 106.63(19) 5_645 1_545 ? N1 Ba2 Ba3 45.05(18) 5_645 1_545 ? N4 Ba2 Ba3 117.10(19) . 1_545 ? N3 Ba2 Ba3 45.0(2) 4_644 1_545 ? Mo1 Ba2 Ba3 147.83(4) . 1_545 ? Mo1 Ba2 Ba3 77.43(3) 5_645 1_545 ? N2 Ba2 Ba3 95.55(16) 4_644 1_545 ? Mo1 Ba2 Ba3 75.90(3) 4_644 1_545 ? Sr3 Ba2 Ba3 0.00(3) 1_545 1_545 ? N4 Ba3 N1 94.8(3) 7_665 5_655 ? N4 Ba3 N3 135.4(3) 7_665 4_654 ? N1 Ba3 N3 93.3(3) 5_655 4_654 ? N4 Ba3 N1 117.2(3) 7_665 . ? N1 Ba3 N1 90.6(3) 5_655 . ? N3 Ba3 N1 106.5(3) 4_654 . ? N4 Ba3 N2 85.7(3) 7_665 . ? N1 Ba3 N2 155.3(3) 5_655 . ? N3 Ba3 N2 103.7(3) 4_654 . ? N1 Ba3 N2 67.6(3) . . ? N4 Ba3 N2 62.5(3) 7_665 7_665 ? N1 Ba3 N2 85.9(3) 5_655 7_665 ? N3 Ba3 N2 74.4(3) 4_654 7_665 ? N1 Ba3 N2 176.4(3) . 7_665 ? N2 Ba3 N2 115.7(2) . 7_665 ? N4 Ba3 Mo1 105.0(2) 7_665 . ? N1 Ba3 Mo1 124.3(2) 5_655 . ? N3 Ba3 Mo1 106.1(2) 4_654 . ? N1 Ba3 Mo1 34.1(2) . . ? N2 Ba3 Mo1 33.7(2) . . ? N2 Ba3 Mo1 149.28(18) 7_665 . ? N4 Ba3 Mo1 32.5(2) 7_665 7_665 ? N1 Ba3 Mo1 98.9(2) 5_655 7_665 ? N3 Ba3 Mo1 102.8(2) 4_654 7_665 ? N1 Ba3 Mo1 148.5(2) . 7_665 ? N2 Ba3 Mo1 94.7(2) . 7_665 ? N2 Ba3 Mo1 32.11(17) 7_665 7_665 ? Mo1 Ba3 Mo1 125.17(4) . 7_665 ? N4 Ba3 Sr2 98.9(2) 7_665 1_565 ? N1 Ba3 Sr2 52.1(2) 5_655 1_565 ? N3 Ba3 Sr2 54.5(2) 4_654 1_565 ? N1 Ba3 Sr2 130.9(2) . 1_565 ? N2 Ba3 Sr2 152.2(2) . 1_565 ? N2 Ba3 Sr2 46.75(17) 7_665 1_565 ? Mo1 Ba3 Sr2 156.15(4) . 1_565 ? Mo1 Ba3 Sr2 76.39(4) 7_665 1_565 ? N4 Ba3 Ba2 98.9(2) 7_665 1_565 ? N1 Ba3 Ba2 52.1(2) 5_655 1_565 ? N3 Ba3 Ba2 54.5(2) 4_654 1_565 ? N1 Ba3 Ba2 130.9(2) . 1_565 ? N2 Ba3 Ba2 152.2(2) . 1_565 ? N2 Ba3 Ba2 46.75(17) 7_665 1_565 ? Mo1 Ba3 Ba2 156.15(4) . 1_565 ? Mo1 Ba3 Ba2 76.39(4) 7_665 1_565 ? Sr2 Ba3 Ba2 0.00(2) 1_565 1_565 ? N4 Ba3 Sr3 113.0(2) 7_665 5_655 ? N1 Ba3 Sr3 46.6(2) 5_655 5_655 ? N3 Ba3 Sr3 104.3(2) 4_654 5_655 ? N1 Ba3 Sr3 43.97(19) . 5_655 ? N2 Ba3 Sr3 110.8(2) . 5_655 ? N2 Ba3 Sr3 132.49(18) 7_665 5_655 ? Mo1 Ba3 Sr3 77.83(3) . 5_655 ? Mo1 Ba3 Sr3 136.67(4) 7_665 5_655 ? Sr2 Ba3 Sr3 92.85(4) 1_565 5_655 ? Ba2 Ba3 Sr3 92.85(4) 1_565 5_655 ? N4 Ba3 Ba3 113.0(2) 7_665 5_655 ? N1 Ba3 Ba3 46.6(2) 5_655 5_655 ? N3 Ba3 Ba3 104.3(2) 4_654 5_655 ? N1 Ba3 Ba3 43.97(19) . 5_655 ? N2 Ba3 Ba3 110.8(2) . 5_655 ? N2 Ba3 Ba3 132.49(18) 7_665 5_655 ? Mo1 Ba3 Ba3 77.83(3) . 5_655 ? Mo1 Ba3 Ba3 136.67(4) 7_665 5_655 ? Sr2 Ba3 Ba3 92.85(4) 1_565 5_655 ? Ba2 Ba3 Ba3 92.85(4) 1_565 5_655 ? Sr3 Ba3 Ba3 0.00(4) 5_655 5_655 ? Mo1 N1 Sr3 171.7(5) . 5_655 ? Mo1 N1 Ba3 171.7(5) . 5_655 ? Sr3 N1 Ba3 0.00(6) 5_655 5_655 ? Mo1 N1 Ba3 91.7(4) . . ? Sr3 N1 Ba3 89.4(3) 5_655 . ? Ba3 N1 Ba3 89.4(3) 5_655 . ? Mo1 N1 Ba1 91.3(3) . . ? Sr3 N1 Ba1 94.1(3) 5_655 . ? Ba3 N1 Ba1 94.1(3) 5_655 . ? Ba3 N1 Ba1 131.3(4) . . ? Mo1 N1 Sr2 91.6(3) . 5_645 ? Sr3 N1 Sr2 82.8(3) 5_655 5_645 ? Ba3 N1 Sr2 82.8(3) 5_655 5_645 ? Ba3 N1 Sr2 144.4(4) . 5_645 ? Ba1 N1 Sr2 84.1(2) . 5_645 ? Mo1 N1 Ba2 91.6(3) . 5_645 ? Sr3 N1 Ba2 82.8(3) 5_655 5_645 ? Ba3 N1 Ba2 82.8(3) 5_655 5_645 ? Ba3 N1 Ba2 144.4(4) . 5_645 ? Ba1 N1 Ba2 84.1(2) . 5_645 ? Sr2 N1 Ba2 0.00(4) 5_645 5_645 ? Mo1 N1 N3 36.4(3) . . ? Sr3 N1 N3 150.3(5) 5_655 . ? Ba3 N1 N3 150.3(5) 5_655 . ? Ba3 N1 N3 106.2(4) . . ? Ba1 N1 N3 56.5(3) . . ? Sr2 N1 N3 97.1(3) 5_645 . ? Ba2 N1 N3 97.1(3) 5_645 . ? Mo1 N1 N4 36.2(3) . . ? Sr3 N1 N4 136.4(4) 5_655 . ? Ba3 N1 N4 136.4(4) 5_655 . ? Ba3 N1 N4 112.1(4) . . ? Ba1 N1 N4 98.1(3) . . ? Sr2 N1 N4 57.3(3) 5_645 . ? Ba2 N1 N4 57.3(3) 5_645 . ? N3 N1 N4 60.9(3) . . ? Mo1 N1 N2 35.5(3) . . ? Sr3 N1 N2 144.0(4) 5_655 . ? Ba3 N1 N2 144.0(4) 5_655 . ? Ba3 N1 N2 56.4(3) . . ? Ba1 N1 N2 116.2(4) . . ? Sr2 N1 N2 117.4(4) 5_645 . ? Ba2 N1 N2 117.4(4) 5_645 . ? N3 N1 N2 61.4(3) . . ? N4 N1 N2 61.4(3) . . ? Mo1 N1 Ba1 75.9(3) . 3_445 ? Sr3 N1 Ba1 96.5(3) 5_655 3_445 ? Ba3 N1 Ba1 96.5(3) 5_655 3_445 ? Ba3 N1 Ba1 75.7(2) . 3_445 ? Ba1 N1 Ba1 151.2(3) . 3_445 ? Sr2 N1 Ba1 70.8(2) 5_645 3_445 ? Ba2 N1 Ba1 70.8(2) 5_645 3_445 ? N3 N1 Ba1 111.7(4) . 3_445 ? N4 N1 Ba1 56.6(3) . 3_445 ? N2 N1 Ba1 66.6(3) . 3_445 ? Mo1 N2 Ba1 107.8(4) . 6 ? Mo1 N2 Ba3 91.7(4) . . ? Ba1 N2 Ba3 134.7(4) 6 . ? Mo1 N2 Sr2 141.9(5) . 7_665 ? Ba1 N2 Sr2 93.4(3) 6 7_665 ? Ba3 N2 Sr2 95.3(3) . 7_665 ? Mo1 N2 Ba2 141.9(5) . 7_665 ? Ba1 N2 Ba2 93.4(3) 6 7_665 ? Ba3 N2 Ba2 95.3(3) . 7_665 ? Sr2 N2 Ba2 0.00(4) 7_665 7_665 ? Mo1 N2 N1 36.0(3) . . ? Ba1 N2 N1 134.3(4) 6 . ? Ba3 N2 N1 56.0(3) . . ? Sr2 N2 N1 132.1(4) 7_665 . ? Ba2 N2 N1 132.1(4) 7_665 . ? Mo1 N2 N3 34.1(3) . . ? Ba1 N2 N3 76.9(3) 6 . ? Ba3 N2 N3 103.8(4) . . ? Sr2 N2 N3 160.2(4) 7_665 . ? Ba2 N2 N3 160.2(4) 7_665 . ? N1 N2 N3 58.9(3) . . ? Mo1 N2 N4 34.2(3) . . ? Ba1 N2 N4 109.0(4) 6 . ? Ba3 N2 N4 109.7(4) . . ? Sr2 N2 N4 109.4(4) 7_665 . ? Ba2 N2 N4 109.4(4) 7_665 . ? N1 N2 N4 59.1(3) . . ? N3 N2 N4 59.4(3) . . ? Mo1 N2 Sr3 79.0(3) . 7_655 ? Ba1 N2 Sr3 80.3(2) 6 7_655 ? Ba3 N2 Sr3 144.7(4) . 7_655 ? Sr2 N2 Sr3 73.8(2) 7_665 7_655 ? Ba2 N2 Sr3 73.8(2) 7_665 7_655 ? N1 N2 Sr3 106.7(4) . 7_655 ? N3 N2 Sr3 87.4(3) . 7_655 ? N4 N2 Sr3 48.0(2) . 7_655 ? Mo1 N2 Ba3 79.0(3) . 7_655 ? Ba1 N2 Ba3 80.3(2) 6 7_655 ? Ba3 N2 Ba3 144.7(4) . 7_655 ? Sr2 N2 Ba3 73.8(2) 7_665 7_655 ? Ba2 N2 Ba3 73.8(2) 7_665 7_655 ? N1 N2 Ba3 106.7(4) . 7_655 ? N3 N2 Ba3 87.4(3) . 7_655 ? N4 N2 Ba3 48.0(2) . 7_655 ? Sr3 N2 Ba3 0.00(3) 7_655 7_655 ? Mo1 N2 Sr2 77.9(3) . 4_654 ? Ba1 N2 Sr2 71.9(2) 6 4_654 ? Ba3 N2 Sr2 73.0(2) . 4_654 ? Sr2 N2 Sr2 139.8(4) 7_665 4_654 ? Ba2 N2 Sr2 139.8(4) 7_665 4_654 ? N1 N2 Sr2 73.0(3) . 4_654 ? N3 N2 Sr2 53.7(2) . 4_654 ? N4 N2 Sr2 110.8(3) . 4_654 ? Sr3 N2 Sr2 135.8(3) 7_655 4_654 ? Ba3 N2 Sr2 135.8(3) 7_655 4_654 ? Mo1 N3 Sr3 170.7(5) . 4_644 ? Mo1 N3 Ba3 170.7(5) . 4_644 ? Sr3 N3 Ba3 0.00(4) 4_644 4_644 ? Mo1 N3 Ba2 95.2(4) . . ? Sr3 N3 Ba2 90.4(3) 4_644 . ? Ba3 N3 Ba2 90.4(3) 4_644 . ? Mo1 N3 Ba1 94.1(4) . . ? Sr3 N3 Ba1 92.1(3) 4_644 . ? Ba3 N3 Ba1 92.1(3) 4_644 . ? Ba2 N3 Ba1 101.6(3) . . ? Mo1 N3 Sr2 92.8(4) . 4_654 ? Sr3 N3 Sr2 80.5(3) 4_644 4_654 ? Ba3 N3 Sr2 80.5(3) 4_644 4_654 ? Ba2 N3 Sr2 167.6(4) . 4_654 ? Ba1 N3 Sr2 87.3(3) . 4_654 ? Mo1 N3 Ba2 92.8(4) . 4_654 ? Sr3 N3 Ba2 80.5(3) 4_644 4_654 ? Ba3 N3 Ba2 80.5(3) 4_644 4_654 ? Ba2 N3 Ba2 167.6(4) . 4_654 ? Ba1 N3 Ba2 87.3(3) . 4_654 ? Sr2 N3 Ba2 0.00(3) 4_654 4_654 ? Mo1 N3 N1 36.7(3) . . ? Sr3 N3 N1 146.3(5) 4_644 . ? Ba3 N3 N1 146.3(5) 4_644 . ? Ba2 N3 N1 110.8(4) . . ? Ba1 N3 N1 59.0(3) . . ? Sr2 N3 N1 81.2(3) 4_654 . ? Ba2 N3 N1 81.2(3) 4_654 . ? Mo1 N3 N4 35.1(3) . . ? Sr3 N3 N4 149.9(4) 4_644 . ? Ba3 N3 N4 149.9(4) 4_644 . ? Ba2 N3 N4 60.1(3) . . ? Ba1 N3 N4 99.0(4) . . ? Sr2 N3 N4 127.6(4) 4_654 . ? Ba2 N3 N4 127.6(4) 4_654 . ? N1 N3 N4 59.7(3) . . ? Mo1 N3 N2 33.9(3) . . ? Sr3 N3 N2 136.7(4) 4_644 . ? Ba3 N3 N2 136.7(4) 4_644 . ? Ba2 N3 N2 112.2(4) . . ? Ba1 N3 N2 117.0(4) . . ? Sr2 N3 N2 70.4(3) 4_654 . ? Ba2 N3 N2 70.4(3) 4_654 . ? N1 N3 N2 59.7(3) . . ? N4 N3 N2 60.4(3) . . ? Mo1 N3 N2 118.8(4) . 6_655 ? Sr3 N3 N2 61.1(3) 4_644 6_655 ? Ba3 N3 N2 61.1(3) 4_644 6_655 ? Ba2 N3 N2 133.0(4) . 6_655 ? Ba1 N3 N2 48.7(2) . 6_655 ? Sr2 N3 N2 48.5(2) 4_654 6_655 ? Ba2 N3 N2 48.5(2) 4_654 6_655 ? N1 N3 N2 85.7(4) . 6_655 ? N4 N3 N2 143.4(4) . 6_655 ? N2 N3 N2 114.0(4) . 6_655 ? Mo1 N4 Sr3 99.4(4) . 7_655 ? Mo1 N4 Ba3 99.4(4) . 7_655 ? Sr3 N4 Ba3 0.00(3) 7_655 7_655 ? Mo1 N4 Sr2 93.5(4) . 5_645 ? Sr3 N4 Sr2 160.5(4) 7_655 5_645 ? Ba3 N4 Sr2 160.5(4) 7_655 5_645 ? Mo1 N4 Ba2 93.5(4) . 5_645 ? Sr3 N4 Ba2 160.5(4) 7_655 5_645 ? Ba3 N4 Ba2 160.5(4) 7_655 5_645 ? Sr2 N4 Ba2 0.00(3) 5_645 5_645 ? Mo1 N4 Ba2 88.8(3) . . ? Sr3 N4 Ba2 95.2(3) 7_655 . ? Ba3 N4 Ba2 95.2(3) 7_655 . ? Sr2 N4 Ba2 99.7(3) 5_645 . ? Ba2 N4 Ba2 99.7(3) 5_645 . ? Mo1 N4 N1 36.4(3) . . ? Sr3 N4 N1 128.5(4) 7_655 . ? Ba3 N4 N1 128.5(4) 7_655 . ? Sr2 N4 N1 59.1(3) 5_645 . ? Ba2 N4 N1 59.1(3) 5_645 . ? Ba2 N4 N1 105.2(4) . . ? Mo1 N4 N3 35.0(3) . . ? Sr3 N4 N3 101.7(4) 7_655 . ? Ba3 N4 N3 101.7(4) 7_655 . ? Sr2 N4 N3 97.3(4) 5_645 . ? Ba2 N4 N3 97.3(4) 5_645 . ? Ba2 N4 N3 53.8(2) . . ? N1 N4 N3 59.3(3) . . ? Mo1 N4 N2 33.9(3) . . ? Sr3 N4 N2 69.5(3) 7_655 . ? Ba3 N4 N2 69.5(3) 7_655 . ? Sr2 N4 N2 117.4(4) 5_645 . ? Ba2 N4 N2 117.4(4) 5_645 . ? Ba2 N4 N2 106.7(3) . . ? N1 N4 N2 59.5(3) . . ? N3 N4 N2 60.3(3) . . ? Mo1 N4 Ba1 86.4(3) . 3_445 ? Sr3 N4 Ba1 88.9(3) 7_655 3_445 ? Ba3 N4 Ba1 88.9(3) 7_655 3_445 ? Sr2 N4 Ba1 77.3(2) 5_645 3_445 ? Ba2 N4 Ba1 77.3(2) 5_645 3_445 ? Ba2 N4 Ba1 174.2(4) . 3_445 ? N1 N4 Ba1 69.0(3) . 3_445 ? N3 N4 Ba1 121.3(4) . 3_445 ? N2 N4 Ba1 70.8(3) . 3_445 ? Mo1 N4 Ba1 166.7(4) . 5_645 ? Sr3 N4 Ba1 82.0(3) 7_655 5_645 ? Ba3 N4 Ba1 82.0(3) 7_655 5_645 ? Sr2 N4 Ba1 88.8(3) 5_645 5_645 ? Ba2 N4 Ba1 88.8(3) 5_645 5_645 ? Ba2 N4 Ba1 77.8(2) . 5_645 ? N1 N4 Ba1 147.9(4) . 5_645 ? N3 N4 Ba1 131.6(4) . 5_645 ? N2 N4 Ba1 151.4(4) . 5_645 ? Ba1 N4 Ba1 106.9(3) 3_445 5_645 ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 28.64 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 6.475 _refine_diff_density_min -4.348 _refine_diff_density_rms 0.981 #===END data_srbamon4 _database_code_CSD 188976 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridomolybdate (VI) ; _chemical_name_common 'strontium barium nitridomolybdate' _chemical_melting_point ? _chemical_formula_moiety 'Sr1.26 Ba1.74 Mo N4' _chemical_formula_sum 'Ba1.74 Mo N4 Sr1.26' _chemical_formula_weight 501.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 '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 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.588(5) _cell_length_b 9.979(5) _cell_length_c 11.935(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_volume 1261.0(10) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3915 _cell_measurement_theta_min 3.28 _cell_measurement_theta_max 28.79 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1722 _exptl_absorpt_coefficient_mu 23.159 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.174 _exptl_absorpt_correction_T_max 0.302 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 11327 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 28.86 _reflns_number_total 1786 _reflns_number_gt 1272 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SIR97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0209P)^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 0.00015(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1537 _refine_ls_number_parameters 75 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0201 _refine_ls_wR_factor_ref 0.0419 _refine_ls_wR_factor_gt 0.0403 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _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 Mo1 Mo 0.40299(4) -0.29841(4) -0.11496(3) 0.00950(10) Uani 1 1 d . . . Ba1 Ba 0.72822(3) -0.30880(3) -0.11616(2) 0.01200(9) Uani 1 1 d . . . Ba2 Ba 0.47126(3) -0.62719(3) -0.14575(3) 0.01054(11) Uani 0.738(4) 1 d P . . Sr2 Sr 0.47126(3) -0.62719(3) -0.14575(3) 0.01054(11) Uani 0.262(4) 1 d P . . Sr3 Sr 0.37551(4) 0.03179(4) -0.10474(3) 0.00861(11) Uani 1 1 d . . . N1 N 0.5060(4) -0.1816(4) -0.0331(3) 0.0116(9) Uani 1 1 d . . . N2 N 0.2729(4) -0.2002(4) -0.1788(3) 0.0173(10) Uani 1 1 d . . . N3 N 0.5027(4) -0.3789(4) -0.2249(3) 0.0138(9) Uani 1 1 d . . . N4 N 0.3415(4) -0.4286(4) -0.0156(3) 0.0139(9) 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 Mo1 0.0077(2) 0.0113(2) 0.00949(19) -0.00165(16) -0.00012(15) -0.00040(17) Ba1 0.00886(16) 0.01606(17) 0.01108(14) -0.00045(11) -0.00075(11) -0.00072(12) Ba2 0.01052(18) 0.00939(18) 0.01172(16) 0.00049(12) -0.00067(12) -0.00056(13) Sr2 0.01052(18) 0.00939(18) 0.01172(16) 0.00049(12) -0.00067(12) -0.00056(13) Sr3 0.0075(2) 0.0091(2) 0.0092(2) -0.00014(16) -0.00001(17) -0.00055(18) N1 0.012(2) 0.011(2) 0.0121(19) -0.0012(16) -0.0013(17) 0.0000(18) N2 0.013(2) 0.021(3) 0.018(2) -0.0036(19) -0.0044(18) 0.002(2) N3 0.012(2) 0.016(2) 0.013(2) -0.0002(17) 0.0018(17) -0.0013(19) N4 0.011(2) 0.018(2) 0.0122(19) -0.0020(18) -0.0001(17) -0.0022(19) _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 Mo1 N2 1.854(4) . ? Mo1 N3 1.866(4) . ? Mo1 N1 1.872(4) . ? Mo1 N4 1.876(4) . ? Mo1 Sr3 3.3102(18) . ? Mo1 Ba2 3.3796(17) . ? Mo1 Sr3 3.4030(14) 7_655 ? Mo1 Ba1 3.4451(17) . ? Mo1 Sr2 3.4650(13) 5_645 ? Mo1 Ba2 3.4650(13) 5_645 ? Mo1 Ba1 3.4897(12) 3_445 ? Ba1 N2 2.717(4) 6_655 ? Ba1 N3 2.807(4) . ? Ba1 N1 2.851(4) . ? Ba1 N4 3.086(4) 3_545 ? Ba1 N4 3.144(4) 5_645 ? Ba1 Mo1 3.4897(12) 3_545 ? Ba1 Sr2 3.6787(14) 7_765 ? Ba1 Ba2 3.6787(14) 7_765 ? Ba1 Mo1 3.7058(13) 6_655 ? Ba1 Sr3 3.7861(12) 3_545 ? Ba1 Sr2 3.8263(13) 5_645 ? Ba1 Ba2 3.8263(13) 5_645 ? Ba1 Sr3 3.8513(14) 4_644 ? Ba1 Sr3 3.9747(13) 5_655 ? Ba1 Ba2 3.9774(12) 4_654 ? Ba1 Sr2 3.9774(12) 4_654 ? Ba1 Ba2 4.1978(15) . ? Ba1 Sr3 4.489(2) 7_755 ? Ba2 N3 2.672(4) . ? Ba2 N2 2.715(4) 7_655 ? Ba2 N4 2.820(4) 5_645 ? Ba2 N4 2.868(4) . ? Ba2 N1 2.873(4) 5_645 ? Ba2 N3 2.961(4) 4_644 ? Ba2 Mo1 3.4650(13) 5_645 ? Ba2 Mo1 3.5844(12) 4_644 ? Ba2 Sr3 3.5844(17) 1_545 ? Ba2 Ba1 3.6788(14) 7_755 ? Ba2 Sr3 3.7439(12) 4_644 ? Ba2 Ba1 3.8263(13) 5_645 ? Ba2 Ba1 3.9774(12) 4_644 ? Ba2 Sr3 4.0295(17) 7_655 ? Ba2 Sr2 4.3496(15) 5_645 ? Ba2 Ba2 4.3496(15) 5_645 ? Sr3 N1 2.552(4) 5_655 ? Sr3 N4 2.562(4) 7_665 ? Sr3 N3 2.567(4) 4_654 ? Sr3 N1 2.678(4) . ? Sr3 N2 2.706(4) . ? Sr3 N2 3.225(5) 7_665 ? Sr3 Mo1 3.4030(14) 7_665 ? Sr3 Sr2 3.5844(17) 1_565 ? Sr3 Ba2 3.5844(17) 1_565 ? Sr3 Sr3 3.6883(14) 5_655 ? Sr3 Ba2 3.7439(12) 4_654 ? Sr3 Sr2 3.7439(12) 4_654 ? Sr3 Ba1 3.7861(12) 3_445 ? Sr3 Ba1 3.8513(14) 4_654 ? Sr3 Ba1 3.9747(13) 5_655 ? Sr3 Ba2 4.0295(17) 7_665 ? Sr3 Sr2 4.0295(17) 7_665 ? Sr3 Ba1 4.489(2) 7_765 ? N1 Sr3 2.552(4) 5_655 ? N1 Ba2 2.873(4) 5_645 ? N1 Sr2 2.873(4) 5_645 ? N2 Sr2 2.715(4) 7_665 ? N2 Ba2 2.715(4) 7_665 ? N2 Ba1 2.717(4) 6 ? N2 Sr3 3.225(5) 7_655 ? N3 Sr3 2.567(4) 4_644 ? N3 Ba2 2.961(4) 4_654 ? N3 Sr2 2.961(4) 4_654 ? N4 Sr3 2.562(4) 7_655 ? N4 Sr2 2.820(4) 5_645 ? N4 Ba2 2.820(4) 5_645 ? N4 Ba1 3.086(4) 3_445 ? N4 Ba1 3.144(4) 5_645 ? 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 N2 Mo1 N3 111.01(18) . . ? N2 Mo1 N1 108.57(18) . . ? N3 Mo1 N1 107.79(18) . . ? N2 Mo1 N4 111.60(19) . . ? N3 Mo1 N4 110.04(18) . . ? N1 Mo1 N4 107.69(17) . . ? N2 Mo1 Sr3 54.82(13) . . ? N3 Mo1 Sr3 120.28(13) . . ? N1 Mo1 Sr3 53.98(13) . . ? N4 Mo1 Sr3 129.48(12) . . ? N2 Mo1 Ba2 128.84(13) . . ? N3 Mo1 Ba2 52.02(13) . . ? N1 Mo1 Ba2 122.46(13) . . ? N4 Mo1 Ba2 58.03(13) . . ? Sr3 Mo1 Ba2 171.561(18) . . ? N2 Mo1 Sr3 68.54(14) . 7_655 ? N3 Mo1 Sr3 107.52(13) . 7_655 ? N1 Mo1 Sr3 142.79(12) . 7_655 ? N4 Mo1 Sr3 48.06(12) . 7_655 ? Sr3 Mo1 Sr3 114.72(3) . 7_655 ? Ba2 Mo1 Sr3 72.90(3) . 7_655 ? N2 Mo1 Ba1 139.17(13) . . ? N3 Mo1 Ba1 54.46(12) . . ? N1 Mo1 Ba1 55.83(13) . . ? N4 Mo1 Ba1 109.19(13) . . ? Sr3 Mo1 Ba1 96.774(15) . . ? Ba2 Mo1 Ba1 75.910(14) . . ? Sr3 Mo1 Ba1 148.35(2) 7_655 . ? N2 Mo1 Sr2 140.16(13) . 5_645 ? N3 Mo1 Sr2 108.78(13) . 5_645 ? N1 Mo1 Sr2 56.00(12) . 5_645 ? N4 Mo1 Sr2 54.36(12) . 5_645 ? Sr3 Mo1 Sr2 102.354(17) . 5_645 ? Ba2 Mo1 Sr2 78.900(17) . 5_645 ? Sr3 Mo1 Sr2 101.19(2) 7_655 5_645 ? Ba1 Mo1 Sr2 67.245(17) . 5_645 ? N2 Mo1 Ba2 140.16(13) . 5_645 ? N3 Mo1 Ba2 108.78(13) . 5_645 ? N1 Mo1 Ba2 56.00(12) . 5_645 ? N4 Mo1 Ba2 54.36(12) . 5_645 ? Sr3 Mo1 Ba2 102.354(17) . 5_645 ? Ba2 Mo1 Ba2 78.900(17) . 5_645 ? Sr3 Mo1 Ba2 101.19(2) 7_655 5_645 ? Ba1 Mo1 Ba2 67.245(17) . 5_645 ? Sr2 Mo1 Ba2 0.000(14) 5_645 5_645 ? N2 Mo1 Ba1 76.65(13) . 3_445 ? N3 Mo1 Ba1 171.08(13) . 3_445 ? N1 Mo1 Ba1 72.87(12) . 3_445 ? N4 Mo1 Ba1 61.87(13) . 3_445 ? Sr3 Mo1 Ba1 67.609(15) . 3_445 ? Ba2 Mo1 Ba1 119.802(16) . 3_445 ? Sr3 Mo1 Ba1 70.42(2) 7_655 3_445 ? Ba1 Mo1 Ba1 122.86(2) . 3_445 ? Sr2 Mo1 Ba1 63.87(3) 5_645 3_445 ? Ba2 Mo1 Ba1 63.87(3) 5_645 3_445 ? N2 Ba1 N3 80.28(12) 6_655 . ? N2 Ba1 N1 106.21(12) 6_655 . ? N3 Ba1 N1 64.52(12) . . ? N2 Ba1 N4 94.88(12) 6_655 3_545 ? N3 Ba1 N4 139.26(12) . 3_545 ? N1 Ba1 N4 78.56(12) . 3_545 ? N2 Ba1 N4 145.44(12) 6_655 5_645 ? N3 Ba1 N4 79.85(11) . 5_645 ? N1 Ba1 N4 90.20(11) . 5_645 ? N4 Ba1 N4 118.44(12) 3_545 5_645 ? N2 Ba1 Mo1 99.54(9) 6_655 . ? N3 Ba1 Mo1 32.75(8) . . ? N1 Ba1 Mo1 32.91(8) . . ? N4 Ba1 Mo1 111.30(8) 3_545 . ? N4 Ba1 Mo1 77.78(8) 5_645 . ? N2 Ba1 Mo1 119.82(10) 6_655 3_545 ? N3 Ba1 Mo1 153.28(8) . 3_545 ? N1 Ba1 Mo1 91.50(8) . 3_545 ? N4 Ba1 Mo1 32.41(7) 3_545 3_545 ? N4 Ba1 Mo1 89.12(8) 5_645 3_545 ? Mo1 Ba1 Mo1 121.166(19) . 3_545 ? N2 Ba1 Sr2 64.31(9) 6_655 7_765 ? N3 Ba1 Sr2 144.52(8) . 7_765 ? N1 Ba1 Sr2 121.85(9) . 7_765 ? N4 Ba1 Sr2 48.29(8) 3_545 7_765 ? N4 Ba1 Sr2 131.43(8) 5_645 7_765 ? Mo1 Ba1 Sr2 148.22(2) . 7_765 ? Mo1 Ba1 Sr2 57.74(2) 3_545 7_765 ? N2 Ba1 Ba2 64.31(9) 6_655 7_765 ? N3 Ba1 Ba2 144.52(8) . 7_765 ? N1 Ba1 Ba2 121.85(9) . 7_765 ? N4 Ba1 Ba2 48.29(8) 3_545 7_765 ? N4 Ba1 Ba2 131.43(8) 5_645 7_765 ? Mo1 Ba1 Ba2 148.22(2) . 7_765 ? Mo1 Ba1 Ba2 57.74(2) 3_545 7_765 ? Sr2 Ba1 Ba2 0.000(10) 7_765 7_765 ? N2 Ba1 Mo1 28.62(9) 6_655 6_655 ? N3 Ba1 Mo1 91.80(8) . 6_655 ? N1 Ba1 Mo1 134.48(8) . 6_655 ? N4 Ba1 Mo1 103.05(8) 3_545 6_655 ? N4 Ba1 Mo1 125.01(7) 5_645 6_655 ? Mo1 Ba1 Mo1 120.123(19) . 6_655 ? Mo1 Ba1 Mo1 114.28(3) 3_545 6_655 ? Sr2 Ba1 Mo1 58.075(16) 7_765 6_655 ? Ba2 Ba1 Mo1 58.075(16) 7_765 6_655 ? N2 Ba1 Sr3 142.15(9) 6_655 3_545 ? N3 Ba1 Sr3 121.73(9) . 3_545 ? N1 Ba1 Sr3 111.07(8) . 3_545 ? N4 Ba1 Sr3 86.35(8) 3_545 3_545 ? N4 Ba1 Sr3 42.14(8) 5_645 3_545 ? Mo1 Ba1 Sr3 115.245(18) . 3_545 ? Mo1 Ba1 Sr3 53.94(3) 3_545 3_545 ? Sr2 Ba1 Sr3 90.01(3) 7_765 3_545 ? Ba2 Ba1 Sr3 90.01(3) 7_765 3_545 ? Mo1 Ba1 Sr3 114.44(3) 6_655 3_545 ? N2 Ba1 Sr2 153.93(9) 6_655 5_645 ? N3 Ba1 Sr2 82.33(8) . 5_645 ? N1 Ba1 Sr2 48.30(8) . 5_645 ? N4 Ba1 Sr2 85.78(8) 3_545 5_645 ? N4 Ba1 Sr2 47.36(7) 5_645 5_645 ? Mo1 Ba1 Sr2 56.625(19) . 5_645 ? Mo1 Ba1 Sr2 72.43(3) 3_545 5_645 ? Sr2 Ba1 Sr2 129.651(16) 7_765 5_645 ? Ba2 Ba1 Sr2 129.651(16) 7_765 5_645 ? Mo1 Ba1 Sr2 171.025(13) 6_655 5_645 ? Sr3 Ba1 Sr2 63.92(3) 3_545 5_645 ? N2 Ba1 Ba2 153.93(9) 6_655 5_645 ? N3 Ba1 Ba2 82.33(8) . 5_645 ? N1 Ba1 Ba2 48.30(8) . 5_645 ? N4 Ba1 Ba2 85.78(8) 3_545 5_645 ? N4 Ba1 Ba2 47.36(7) 5_645 5_645 ? Mo1 Ba1 Ba2 56.625(19) . 5_645 ? Mo1 Ba1 Ba2 72.43(3) 3_545 5_645 ? Sr2 Ba1 Ba2 129.651(16) 7_765 5_645 ? Ba2 Ba1 Ba2 129.651(16) 7_765 5_645 ? Mo1 Ba1 Ba2 171.025(13) 6_655 5_645 ? Sr3 Ba1 Ba2 63.92(3) 3_545 5_645 ? Sr2 Ba1 Ba2 0.000(11) 5_645 5_645 ? N2 Ba1 Sr3 55.63(10) 6_655 4_644 ? N3 Ba1 Sr3 41.79(8) . 4_644 ? N1 Ba1 Sr3 104.44(8) . 4_644 ? N4 Ba1 Sr3 150.30(7) 3_545 4_644 ? N4 Ba1 Sr3 91.23(8) 5_645 4_644 ? Mo1 Ba1 Sr3 74.394(15) . 4_644 ? Mo1 Ba1 Sr3 164.055(15) 3_545 4_644 ? Sr2 Ba1 Sr3 111.536(19) 7_765 4_644 ? Ba2 Ba1 Sr3 111.536(19) 7_765 4_644 ? Mo1 Ba1 Sr3 53.49(3) 6_655 4_644 ? Sr3 Ba1 Sr3 118.49(3) 3_545 4_644 ? Sr2 Ba1 Sr3 118.70(3) 5_645 4_644 ? Ba2 Ba1 Sr3 118.70(3) 5_645 4_644 ? N2 Ba1 Sr3 111.60(10) 6_655 5_655 ? N3 Ba1 Sr3 104.19(9) . 5_655 ? N1 Ba1 Sr3 39.80(8) . 5_655 ? N4 Ba1 Sr3 40.13(8) 3_545 5_655 ? N4 Ba1 Sr3 100.54(8) 5_645 5_655 ? Mo1 Ba1 Sr3 72.551(14) . 5_655 ? Mo1 Ba1 Sr3 53.77(2) 3_545 5_655 ? Sr2 Ba1 Sr3 87.71(3) 7_765 5_655 ? Ba2 Ba1 Sr3 87.71(3) 7_765 5_655 ? Mo1 Ba1 Sr3 133.86(2) 6_655 5_655 ? Sr3 Ba1 Sr3 93.48(3) 3_545 5_655 ? Sr2 Ba1 Sr3 54.67(2) 5_645 5_655 ? Ba2 Ba1 Sr3 54.67(2) 5_645 5_655 ? Sr3 Ba1 Sr3 141.46(2) 4_644 5_655 ? N2 Ba1 Ba2 42.91(9) 6_655 4_654 ? N3 Ba1 Ba2 48.04(9) . 4_654 ? N1 Ba1 Ba2 66.88(8) . 4_654 ? N4 Ba1 Ba2 102.74(8) 3_545 4_654 ? N4 Ba1 Ba2 127.77(8) 5_645 4_654 ? Mo1 Ba1 Ba2 57.213(18) . 4_654 ? Mo1 Ba1 Ba2 134.96(3) 3_545 4_654 ? Sr2 Ba1 Ba2 99.57(3) 7_765 4_654 ? Ba2 Ba1 Ba2 99.57(3) 7_765 4_654 ? Mo1 Ba1 Ba2 68.52(3) 6_655 4_654 ? Sr3 Ba1 Ba2 169.741(12) 3_545 4_654 ? Sr2 Ba1 Ba2 111.51(3) 5_645 4_654 ? Ba2 Ba1 Ba2 111.51(3) 5_645 4_654 ? Sr3 Ba1 Ba2 54.47(3) 4_644 4_654 ? Sr3 Ba1 Ba2 90.59(3) 5_655 4_654 ? N2 Ba1 Sr2 42.91(9) 6_655 4_654 ? N3 Ba1 Sr2 48.04(9) . 4_654 ? N1 Ba1 Sr2 66.88(8) . 4_654 ? N4 Ba1 Sr2 102.74(8) 3_545 4_654 ? N4 Ba1 Sr2 127.77(8) 5_645 4_654 ? Mo1 Ba1 Sr2 57.213(18) . 4_654 ? Mo1 Ba1 Sr2 134.96(3) 3_545 4_654 ? Sr2 Ba1 Sr2 99.57(3) 7_765 4_654 ? Ba2 Ba1 Sr2 99.57(3) 7_765 4_654 ? Mo1 Ba1 Sr2 68.52(3) 6_655 4_654 ? Sr3 Ba1 Sr2 169.741(12) 3_545 4_654 ? Sr2 Ba1 Sr2 111.51(3) 5_645 4_654 ? Ba2 Ba1 Sr2 111.51(3) 5_645 4_654 ? Sr3 Ba1 Sr2 54.47(3) 4_644 4_654 ? Sr3 Ba1 Sr2 90.59(3) 5_655 4_654 ? Ba2 Ba1 Sr2 0.000(10) 4_654 4_654 ? N2 Ba1 Ba2 109.81(9) 6_655 . ? N3 Ba1 Ba2 38.83(9) . . ? N1 Ba1 Ba2 80.30(9) . . ? N4 Ba1 Ba2 151.14(7) 3_545 . ? N4 Ba1 Ba2 42.19(7) 5_645 . ? Mo1 Ba1 Ba2 51.34(2) . . ? Mo1 Ba1 Ba2 129.958(17) 3_545 . ? Sr2 Ba1 Ba2 157.721(12) 7_765 . ? Ba2 Ba1 Ba2 157.721(12) 7_765 . ? Mo1 Ba1 Ba2 105.779(19) 6_655 . ? Sr3 Ba1 Ba2 83.15(3) 3_545 . ? Sr2 Ba1 Ba2 65.457(19) 5_645 . ? Ba2 Ba1 Ba2 65.457(19) 5_645 . ? Sr3 Ba1 Ba2 55.234(15) 4_644 . ? Sr3 Ba1 Ba2 113.77(3) 5_655 . ? Ba2 Ba1 Ba2 86.59(3) 4_654 . ? Sr2 Ba1 Ba2 86.59(3) 4_654 . ? N2 Ba1 Sr3 90.34(9) 6_655 7_755 ? N3 Ba1 Sr3 136.13(9) . 7_755 ? N1 Ba1 Sr3 156.69(8) . 7_755 ? N4 Ba1 Sr3 83.88(8) 3_545 7_755 ? N4 Ba1 Sr3 84.77(8) 5_645 7_755 ? Mo1 Ba1 Sr3 160.860(17) . 7_755 ? Mo1 Ba1 Sr3 65.74(2) 3_545 7_755 ? Sr2 Ba1 Sr3 50.88(3) 7_765 7_755 ? Ba2 Ba1 Sr3 50.88(3) 7_765 7_755 ? Mo1 Ba1 Sr3 64.50(2) 6_655 7_755 ? Sr3 Ba1 Sr3 52.094(16) 3_545 7_755 ? Sr2 Ba1 Sr3 115.59(2) 5_645 7_755 ? Ba2 Ba1 Sr3 115.59(2) 5_645 7_755 ? Sr3 Ba1 Sr3 98.419(18) 4_644 7_755 ? Sr3 Ba1 Sr3 118.983(15) 5_655 7_755 ? Ba2 Ba1 Sr3 132.801(17) 4_654 7_755 ? Sr2 Ba1 Sr3 132.801(17) 4_654 7_755 ? Ba2 Ba1 Sr3 109.88(3) . 7_755 ? N3 Ba2 N2 108.42(13) . 7_655 ? N3 Ba2 N4 88.33(12) . 5_645 ? N2 Ba2 N4 145.28(12) 7_655 5_645 ? N3 Ba2 N4 67.09(12) . . ? N2 Ba2 N4 78.93(12) 7_655 . ? N4 Ba2 N4 80.24(13) 5_645 . ? N3 Ba2 N1 150.23(12) . 5_645 ? N2 Ba2 N1 90.54(12) 7_655 5_645 ? N4 Ba2 N1 64.21(12) 5_645 5_645 ? N4 Ba2 N1 95.54(12) . 5_645 ? N3 Ba2 N3 126.20(4) . 4_644 ? N2 Ba2 N3 77.59(12) 7_655 4_644 ? N4 Ba2 N3 117.26(12) 5_645 4_644 ? N4 Ba2 N3 155.91(11) . 4_644 ? N1 Ba2 N3 79.40(12) 5_645 4_644 ? N3 Ba2 Mo1 33.39(9) . . ? N2 Ba2 Mo1 94.17(9) 7_655 . ? N4 Ba2 Mo1 83.36(9) 5_645 . ? N4 Ba2 Mo1 33.70(8) . . ? N1 Ba2 Mo1 125.58(8) 5_645 . ? N3 Ba2 Mo1 154.18(8) 4_644 . ? N3 Ba2 Mo1 117.93(9) . 5_645 ? N2 Ba2 Mo1 116.04(9) 7_655 5_645 ? N4 Ba2 Mo1 32.73(8) 5_645 5_645 ? N4 Ba2 Mo1 81.13(8) . 5_645 ? N1 Ba2 Mo1 32.69(8) 5_645 5_645 ? N3 Ba2 Mo1 104.51(8) 4_644 5_645 ? Mo1 Ba2 Mo1 101.100(17) . 5_645 ? N3 Ba2 Mo1 96.55(9) . 4_644 ? N2 Ba2 Mo1 96.31(9) 7_655 4_644 ? N4 Ba2 Mo1 112.16(9) 5_645 4_644 ? N4 Ba2 Mo1 159.84(8) . 4_644 ? N1 Ba2 Mo1 104.13(9) 5_645 4_644 ? N3 Ba2 Mo1 31.32(8) 4_644 4_644 ? Mo1 Ba2 Mo1 128.965(16) . 4_644 ? Mo1 Ba2 Mo1 118.08(3) 5_645 4_644 ? N3 Ba2 Sr3 164.51(9) . 1_545 ? N2 Ba2 Sr3 59.71(9) 7_655 1_545 ? N4 Ba2 Sr3 107.05(9) 5_645 1_545 ? N4 Ba2 Sr3 116.51(9) . 1_545 ? N1 Ba2 Sr3 44.90(8) 5_645 1_545 ? N3 Ba2 Sr3 44.94(8) 4_644 1_545 ? Mo1 Ba2 Sr3 147.81(2) . 1_545 ? Mo1 Ba2 Sr3 77.447(16) 5_645 1_545 ? Mo1 Ba2 Sr3 76.19(3) 4_644 1_545 ? N3 Ba2 Ba1 112.52(9) . 7_755 ? N2 Ba2 Ba1 134.86(10) 7_655 7_755 ? N4 Ba2 Ba1 54.80(9) 5_645 7_755 ? N4 Ba2 Ba1 134.64(8) . 7_755 ? N1 Ba2 Ba1 61.91(8) 5_645 7_755 ? N3 Ba2 Ba1 63.36(8) 4_644 7_755 ? Mo1 Ba2 Ba1 130.753(16) . 7_755 ? Mo1 Ba2 Ba1 58.392(14) 5_645 7_755 ? Mo1 Ba2 Ba1 61.340(19) 4_644 7_755 ? Sr3 Ba2 Ba1 76.34(3) 1_545 7_755 ? N3 Ba2 Sr3 43.28(8) . 4_644 ? N2 Ba2 Sr3 114.25(9) 7_655 4_644 ? N4 Ba2 Sr3 98.91(9) 5_645 4_644 ? N4 Ba2 Sr3 110.22(9) . 4_644 ? N1 Ba2 Sr3 146.73(8) 5_645 4_644 ? N3 Ba2 Sr3 84.52(8) 4_644 4_644 ? Mo1 Ba2 Sr3 76.57(2) . 4_644 ? Mo1 Ba2 Sr3 129.68(3) 5_645 4_644 ? Mo1 Ba2 Sr3 53.65(3) 4_644 4_644 ? Sr3 Ba2 Sr3 129.309(15) 1_545 4_644 ? Ba1 Ba2 Sr3 84.85(3) 7_755 4_644 ? N3 Ba2 Ba1 120.82(9) . 5_645 ? N2 Ba2 Ba1 63.15(9) 7_655 5_645 ? N4 Ba2 Ba1 82.13(9) 5_645 5_645 ? N4 Ba2 Ba1 53.73(8) . 5_645 ? N1 Ba2 Ba1 47.81(8) 5_645 5_645 ? N3 Ba2 Ba1 109.61(8) 4_644 5_645 ? Mo1 Ba2 Ba1 87.429(17) . 5_645 ? Mo1 Ba2 Ba1 56.13(3) 5_645 5_645 ? Mo1 Ba2 Ba1 140.93(2) 4_644 5_645 ? Sr3 Ba2 Ba1 64.774(12) 1_545 5_645 ? Ba1 Ba2 Ba1 108.47(2) 7_755 5_645 ? Sr3 Ba2 Ba1 163.689(15) 4_644 5_645 ? N3 Ba2 Ba1 103.64(9) . 4_644 ? N2 Ba2 Ba1 42.95(8) 7_655 4_644 ? N4 Ba2 Ba1 162.06(9) 5_645 4_644 ? N4 Ba2 Ba1 116.57(8) . 4_644 ? N1 Ba2 Ba1 105.82(9) 5_645 4_644 ? N3 Ba2 Ba1 44.81(8) 4_644 4_644 ? Mo1 Ba2 Ba1 113.98(2) . 4_644 ? Mo1 Ba2 Ba1 138.42(2) 5_645 4_644 ? Mo1 Ba2 Ba1 53.90(3) 4_644 4_644 ? Sr3 Ba2 Ba1 60.97(2) 1_545 4_644 ? Ba1 Ba2 Ba1 107.66(3) 7_755 4_644 ? Sr3 Ba2 Ba1 81.66(3) 4_644 4_644 ? Ba1 Ba2 Ba1 102.38(3) 5_645 4_644 ? N3 Ba2 Sr3 77.96(9) . 7_655 ? N2 Ba2 Sr3 41.90(9) 7_655 7_655 ? N4 Ba2 Sr3 118.68(9) 5_645 7_655 ? N4 Ba2 Sr3 39.26(8) . 7_655 ? N1 Ba2 Sr3 104.33(8) 5_645 7_655 ? N3 Ba2 Sr3 118.83(8) 4_644 7_655 ? Mo1 Ba2 Sr3 53.820(13) . 7_655 ? Mo1 Ba2 Sr3 108.99(2) 5_645 7_655 ? Mo1 Ba2 Sr3 128.529(16) 4_644 7_655 ? Sr3 Ba2 Sr3 95.71(3) 1_545 7_655 ? Ba1 Ba2 Sr3 166.023(13) 7_755 7_655 ? Sr3 Ba2 Sr3 108.94(2) 4_644 7_655 ? Ba1 Ba2 Sr3 57.556(18) 5_645 7_655 ? Ba1 Ba2 Sr3 77.43(3) 4_644 7_655 ? N3 Ba2 Ba1 41.18(9) . . ? N2 Ba2 Ba1 146.37(9) 7_655 . ? N4 Ba2 Ba1 48.49(8) 5_645 . ? N4 Ba2 Ba1 75.05(9) . . ? N1 Ba2 Ba1 112.70(8) 5_645 . ? N3 Ba2 Ba1 128.72(8) 4_644 . ? Mo1 Ba2 Ba1 52.75(3) . . ? Mo1 Ba2 Ba1 80.65(2) 5_645 . ? Mo1 Ba2 Ba1 100.78(3) 4_644 . ? Sr3 Ba2 Ba1 152.925(15) 1_545 . ? Ba1 Ba2 Ba1 78.71(4) 7_755 . ? Sr3 Ba2 Ba1 57.68(2) 4_644 . ? Ba1 Ba2 Ba1 114.543(19) 5_645 . ? Ba1 Ba2 Ba1 138.516(16) 4_644 . ? Sr3 Ba2 Ba1 106.40(4) 7_655 . ? N3 Ba2 Sr2 74.00(9) . 5_645 ? N2 Ba2 Sr2 113.97(9) 7_655 5_645 ? N4 Ba2 Sr2 40.53(8) 5_645 5_645 ? N4 Ba2 Sr2 39.71(8) . 5_645 ? N1 Ba2 Sr2 77.39(9) 5_645 5_645 ? N3 Ba2 Sr2 154.03(8) 4_644 5_645 ? Mo1 Ba2 Sr2 51.418(18) . 5_645 ? Mo1 Ba2 Sr2 49.68(3) 5_645 5_645 ? Mo1 Ba2 Sr2 149.72(2) 4_644 5_645 ? Sr3 Ba2 Sr2 118.98(3) 1_545 5_645 ? Ba1 Ba2 Sr2 95.15(2) 7_755 5_645 ? Sr3 Ba2 Sr2 109.16(3) 4_644 5_645 ? Ba1 Ba2 Sr2 61.39(3) 5_645 5_645 ? Ba1 Ba2 Sr2 155.737(17) 4_644 5_645 ? Sr3 Ba2 Sr2 78.49(2) 7_655 5_645 ? Ba1 Ba2 Sr2 53.151(17) . 5_645 ? N3 Ba2 Ba2 74.00(9) . 5_645 ? N2 Ba2 Ba2 113.97(9) 7_655 5_645 ? N4 Ba2 Ba2 40.53(8) 5_645 5_645 ? N4 Ba2 Ba2 39.71(8) . 5_645 ? N1 Ba2 Ba2 77.39(9) 5_645 5_645 ? N3 Ba2 Ba2 154.03(8) 4_644 5_645 ? Mo1 Ba2 Ba2 51.418(18) . 5_645 ? Mo1 Ba2 Ba2 49.68(3) 5_645 5_645 ? Mo1 Ba2 Ba2 149.72(2) 4_644 5_645 ? Sr3 Ba2 Ba2 118.98(3) 1_545 5_645 ? Ba1 Ba2 Ba2 95.15(2) 7_755 5_645 ? Sr3 Ba2 Ba2 109.16(3) 4_644 5_645 ? Ba1 Ba2 Ba2 61.39(3) 5_645 5_645 ? Ba1 Ba2 Ba2 155.737(17) 4_644 5_645 ? Sr3 Ba2 Ba2 78.49(2) 7_655 5_645 ? Ba1 Ba2 Ba2 53.151(17) . 5_645 ? Sr2 Ba2 Ba2 0.000(10) 5_645 5_645 ? N1 Sr3 N4 94.75(13) 5_655 7_665 ? N1 Sr3 N3 93.46(13) 5_655 4_654 ? N4 Sr3 N3 136.53(13) 7_665 4_654 ? N1 Sr3 N1 90.35(13) 5_655 . ? N4 Sr3 N1 116.91(13) 7_665 . ? N3 Sr3 N1 105.63(13) 4_654 . ? N1 Sr3 N2 155.37(13) 5_655 . ? N4 Sr3 N2 84.70(13) 7_665 . ? N3 Sr3 N2 103.88(13) 4_654 . ? N1 Sr3 N2 68.37(13) . . ? N1 Sr3 N2 86.02(12) 5_655 7_665 ? N4 Sr3 N2 63.21(12) 7_665 7_665 ? N3 Sr3 N2 74.92(12) 4_654 7_665 ? N1 Sr3 N2 176.36(11) . 7_665 ? N2 Sr3 N2 115.10(8) . 7_665 ? N1 Sr3 Mo1 124.30(9) 5_655 . ? N4 Sr3 Mo1 104.33(9) 7_665 . ? N3 Sr3 Mo1 105.79(10) 4_654 . ? N1 Sr3 Mo1 34.43(9) . . ? N2 Sr3 Mo1 34.06(9) . . ? N2 Sr3 Mo1 149.10(8) 7_665 . ? N1 Sr3 Mo1 99.05(10) 5_655 7_665 ? N4 Sr3 Mo1 32.99(9) 7_665 7_665 ? N3 Sr3 Mo1 103.54(10) 4_654 7_665 ? N1 Sr3 Mo1 148.68(9) . 7_665 ? N2 Sr3 Mo1 93.81(9) . 7_665 ? N2 Sr3 Mo1 32.35(7) 7_665 7_665 ? Mo1 Sr3 Mo1 124.78(2) . 7_665 ? N1 Sr3 Sr2 52.63(9) 5_655 1_565 ? N4 Sr3 Sr2 99.44(10) 7_665 1_565 ? N3 Sr3 Sr2 54.57(10) 4_654 1_565 ? N1 Sr3 Sr2 130.72(9) . 1_565 ? N2 Sr3 Sr2 151.79(9) . 1_565 ? N2 Sr3 Sr2 46.62(8) 7_665 1_565 ? Mo1 Sr3 Sr2 156.23(2) . 1_565 ? Mo1 Sr3 Sr2 76.56(3) 7_665 1_565 ? N1 Sr3 Ba2 52.63(9) 5_655 1_565 ? N4 Sr3 Ba2 99.44(10) 7_665 1_565 ? N3 Sr3 Ba2 54.57(10) 4_654 1_565 ? N1 Sr3 Ba2 130.72(9) . 1_565 ? N2 Sr3 Ba2 151.79(9) . 1_565 ? N2 Sr3 Ba2 46.62(8) 7_665 1_565 ? Mo1 Sr3 Ba2 156.23(2) . 1_565 ? Mo1 Sr3 Ba2 76.56(3) 7_665 1_565 ? Sr2 Sr3 Ba2 0.000(10) 1_565 1_565 ? N1 Sr3 Sr3 46.57(9) 5_655 5_655 ? N4 Sr3 Sr3 112.70(9) 7_665 5_655 ? N3 Sr3 Sr3 103.73(10) 4_654 5_655 ? N1 Sr3 Sr3 43.78(8) . 5_655 ? N2 Sr3 Sr3 111.18(9) . 5_655 ? N2 Sr3 Sr3 132.59(8) 7_665 5_655 ? Mo1 Sr3 Sr3 77.931(18) . 5_655 ? Mo1 Sr3 Sr3 136.83(3) 7_665 5_655 ? Sr2 Sr3 Sr3 93.08(2) 1_565 5_655 ? Ba2 Sr3 Sr3 93.08(2) 1_565 5_655 ? N1 Sr3 Ba2 123.22(9) 5_655 4_654 ? N4 Sr3 Ba2 141.63(9) 7_665 4_654 ? N3 Sr3 Ba2 45.53(10) 4_654 4_654 ? N1 Sr3 Ba2 72.15(8) . 4_654 ? N2 Sr3 Ba2 63.35(9) . 4_654 ? N2 Sr3 Ba2 110.15(8) 7_665 4_654 ? Mo1 Sr3 Ba2 60.710(16) . 4_654 ? Mo1 Sr3 Ba2 123.92(2) 7_665 4_654 ? Sr2 Sr3 Ba2 99.85(2) 1_565 4_654 ? Ba2 Sr3 Ba2 99.85(2) 1_565 4_654 ? Sr3 Sr3 Ba2 99.01(3) 5_655 4_654 ? N1 Sr3 Sr2 123.22(9) 5_655 4_654 ? N4 Sr3 Sr2 141.63(9) 7_665 4_654 ? N3 Sr3 Sr2 45.53(10) 4_654 4_654 ? N1 Sr3 Sr2 72.15(8) . 4_654 ? N2 Sr3 Sr2 63.35(9) . 4_654 ? N2 Sr3 Sr2 110.15(8) 7_665 4_654 ? Mo1 Sr3 Sr2 60.710(16) . 4_654 ? Mo1 Sr3 Sr2 123.92(2) 7_665 4_654 ? Sr2 Sr3 Sr2 99.85(2) 1_565 4_654 ? Ba2 Sr3 Sr2 99.85(2) 1_565 4_654 ? Sr3 Sr3 Sr2 99.01(3) 5_655 4_654 ? Ba2 Sr3 Sr2 0.000(11) 4_654 4_654 ? N1 Sr3 Ba1 95.61(9) 5_655 3_445 ? N4 Sr3 Ba1 55.40(9) 7_665 3_445 ? N3 Sr3 Ba1 164.23(10) 4_654 3_445 ? N1 Sr3 Ba1 61.51(9) . 3_445 ? N2 Sr3 Ba1 63.85(9) . 3_445 ? N2 Sr3 Ba1 118.53(8) 7_665 3_445 ? Mo1 Sr3 Ba1 58.45(2) . 3_445 ? Mo1 Sr3 Ba1 87.75(3) 7_665 3_445 ? Sr2 Sr3 Ba1 140.317(18) 1_565 3_445 ? Ba2 Sr3 Ba1 140.317(18) 1_565 3_445 ? Sr3 Sr3 Ba1 73.82(3) 5_655 3_445 ? Ba2 Sr3 Ba1 118.90(3) 4_654 3_445 ? Sr2 Sr3 Ba1 118.90(3) 4_654 3_445 ? N1 Sr3 Ba1 117.11(9) 5_655 4_654 ? N4 Sr3 Ba1 92.28(9) 7_665 4_654 ? N3 Sr3 Ba1 46.76(9) 4_654 4_654 ? N1 Sr3 Ba1 138.73(8) . 4_654 ? N2 Sr3 Ba1 87.50(9) . 4_654 ? N2 Sr3 Ba1 44.06(7) 7_665 4_654 ? Mo1 Sr3 Ba1 113.85(2) . 4_654 ? Mo1 Sr3 Ba1 61.069(16) 7_665 4_654 ? Sr2 Sr3 Ba1 64.558(17) 1_565 4_654 ? Ba2 Sr3 Ba1 64.558(17) 1_565 4_654 ? Sr3 Sr3 Ba1 149.45(2) 5_655 4_654 ? Ba2 Sr3 Ba1 67.09(3) 4_654 4_654 ? Sr2 Sr3 Ba1 67.09(3) 4_654 4_654 ? Ba1 Sr3 Ba1 136.69(2) 3_445 4_654 ? N1 Sr3 Ba1 45.65(9) 5_655 5_655 ? N4 Sr3 Ba1 50.93(9) 7_665 5_655 ? N3 Sr3 Ba1 115.01(10) 4_654 5_655 ? N1 Sr3 Ba1 118.92(8) . 5_655 ? N2 Sr3 Ba1 134.50(9) . 5_655 ? N2 Sr3 Ba1 58.04(8) 7_665 5_655 ? Mo1 Sr3 Ba1 137.82(2) . 5_655 ? Mo1 Sr3 Ba1 55.812(17) 7_665 5_655 ? Sr2 Sr3 Ba1 60.56(3) 1_565 5_655 ? Ba2 Sr3 Ba1 60.56(3) 1_565 5_655 ? Sr3 Sr3 Ba1 82.39(3) 5_655 5_655 ? Ba2 Sr3 Ba1 160.397(15) 4_654 5_655 ? Sr2 Sr3 Ba1 160.397(15) 4_654 5_655 ? Ba1 Sr3 Ba1 80.39(4) 3_445 5_655 ? Ba1 Sr3 Ba1 101.98(3) 4_654 5_655 ? N1 Sr3 Ba2 139.17(9) 5_655 7_665 ? N4 Sr3 Ba2 45.10(9) 7_665 7_665 ? N3 Sr3 Ba2 119.88(9) 4_654 7_665 ? N1 Sr3 Ba2 101.30(9) . 7_665 ? N2 Sr3 Ba2 42.07(9) . 7_665 ? N2 Sr3 Ba2 81.33(8) 7_665 7_665 ? Mo1 Sr3 Ba2 71.56(2) . 7_665 ? Mo1 Sr3 Ba2 53.28(3) 7_665 7_665 ? Sr2 Sr3 Ba2 127.947(15) 1_565 7_665 ? Ba2 Sr3 Ba2 127.947(15) 1_565 7_665 ? Sr3 Sr3 Ba2 131.75(3) 5_655 7_665 ? Ba2 Sr3 Ba2 97.55(3) 4_654 7_665 ? Sr2 Sr3 Ba2 97.55(3) 4_654 7_665 ? Ba1 Sr3 Ba2 58.526(18) 3_445 7_665 ? Ba1 Sr3 Ba2 78.330(18) 4_654 7_665 ? Ba1 Sr3 Ba2 95.89(2) 5_655 7_665 ? N1 Sr3 Sr2 139.17(9) 5_655 7_665 ? N4 Sr3 Sr2 45.10(9) 7_665 7_665 ? N3 Sr3 Sr2 119.88(9) 4_654 7_665 ? N1 Sr3 Sr2 101.30(9) . 7_665 ? N2 Sr3 Sr2 42.07(9) . 7_665 ? N2 Sr3 Sr2 81.33(8) 7_665 7_665 ? Mo1 Sr3 Sr2 71.56(2) . 7_665 ? Mo1 Sr3 Sr2 53.28(3) 7_665 7_665 ? Sr2 Sr3 Sr2 127.947(15) 1_565 7_665 ? Ba2 Sr3 Sr2 127.947(15) 1_565 7_665 ? Sr3 Sr3 Sr2 131.75(3) 5_655 7_665 ? Ba2 Sr3 Sr2 97.55(3) 4_654 7_665 ? Sr2 Sr3 Sr2 97.55(3) 4_654 7_665 ? Ba1 Sr3 Sr2 58.526(18) 3_445 7_665 ? Ba1 Sr3 Sr2 78.330(18) 4_654 7_665 ? Ba1 Sr3 Sr2 95.89(2) 5_655 7_665 ? Ba2 Sr3 Sr2 0.000(13) 7_665 7_665 ? N1 Sr3 Ba1 49.66(9) 5_655 7_765 ? N4 Sr3 Ba1 142.75(9) 7_665 7_765 ? N3 Sr3 Ba1 51.93(9) 4_654 7_765 ? N1 Sr3 Ba1 79.00(9) . 7_765 ? N2 Sr3 Ba1 131.95(9) . 7_765 ? N2 Sr3 Ba1 98.82(8) 7_665 7_765 ? Mo1 Sr3 Ba1 105.63(2) . 7_765 ? Mo1 Sr3 Ba1 129.22(3) 7_665 7_765 ? Sr2 Sr3 Ba1 52.776(10) 1_565 7_765 ? Ba2 Sr3 Ba1 52.776(10) 1_565 7_765 ? Sr3 Sr3 Ba1 54.09(2) 5_655 7_765 ? Ba2 Sr3 Ba1 73.80(2) 4_654 7_765 ? Sr2 Sr3 Ba1 73.80(2) 4_654 7_765 ? Ba1 Sr3 Ba1 127.906(16) 3_445 7_765 ? Ba1 Sr3 Ba1 95.388(19) 4_654 7_765 ? Ba1 Sr3 Ba1 91.83(2) 5_655 7_765 ? Ba2 Sr3 Ba1 170.904(13) 7_665 7_765 ? Sr2 Sr3 Ba1 170.904(13) 7_665 7_765 ? Mo1 N1 Sr3 171.0(2) . 5_655 ? Mo1 N1 Sr3 91.59(15) . . ? Sr3 N1 Sr3 89.65(13) 5_655 . ? Mo1 N1 Ba1 91.26(15) . . ? Sr3 N1 Ba1 94.55(13) 5_655 . ? Sr3 N1 Ba1 131.97(14) . . ? Mo1 N1 Ba2 91.31(16) . 5_645 ? Sr3 N1 Ba2 82.47(11) 5_655 5_645 ? Sr3 N1 Ba2 143.93(15) . 5_645 ? Ba1 N1 Ba2 83.89(11) . 5_645 ? Mo1 N1 Sr2 91.31(16) . 5_645 ? Sr3 N1 Sr2 82.47(11) 5_655 5_645 ? Sr3 N1 Sr2 143.93(15) . 5_645 ? Ba1 N1 Sr2 83.89(11) . 5_645 ? Ba2 N1 Sr2 0.000(18) 5_645 5_645 ? Mo1 N2 Sr3 91.12(16) . . ? Mo1 N2 Sr2 142.1(2) . 7_665 ? Sr3 N2 Sr2 96.03(13) . 7_665 ? Mo1 N2 Ba2 142.1(2) . 7_665 ? Sr3 N2 Ba2 96.03(13) . 7_665 ? Sr2 N2 Ba2 0.000(18) 7_665 7_665 ? Mo1 N2 Ba1 106.79(17) . 6 ? Sr3 N2 Ba1 134.85(17) . 6 ? Sr2 N2 Ba1 94.14(12) 7_665 6 ? Ba2 N2 Ba1 94.14(12) 7_665 6 ? Mo1 N2 Sr3 79.11(15) . 7_655 ? Sr3 N2 Sr3 144.63(15) . 7_655 ? Sr2 N2 Sr3 73.67(10) 7_665 7_655 ? Ba2 N2 Sr3 73.67(10) 7_665 7_655 ? Ba1 N2 Sr3 80.30(11) 6 7_655 ? Mo1 N3 Sr3 172.1(2) . 4_644 ? Mo1 N3 Ba2 94.59(16) . . ? Sr3 N3 Ba2 91.19(14) 4_644 . ? Mo1 N3 Ba1 92.79(15) . . ? Sr3 N3 Ba1 91.45(13) 4_644 . ? Ba2 N3 Ba1 99.99(13) . . ? Mo1 N3 Ba2 93.10(17) . 4_654 ? Sr3 N3 Ba2 80.49(11) 4_644 4_654 ? Ba2 N3 Ba2 169.22(16) . 4_654 ? Ba1 N3 Ba2 87.15(12) . 4_654 ? Mo1 N3 Sr2 93.10(17) . 4_654 ? Sr3 N3 Sr2 80.49(11) 4_644 4_654 ? Ba2 N3 Sr2 169.22(16) . 4_654 ? Ba1 N3 Sr2 87.15(12) . 4_654 ? Ba2 N3 Sr2 0.000(14) 4_654 4_654 ? Mo1 N4 Sr3 98.95(16) . 7_655 ? Mo1 N4 Sr2 92.91(15) . 5_645 ? Sr3 N4 Sr2 160.82(16) 7_655 5_645 ? Mo1 N4 Ba2 92.91(15) . 5_645 ? Sr3 N4 Ba2 160.82(16) 7_655 5_645 ? Sr2 N4 Ba2 0.000(13) 5_645 5_645 ? Mo1 N4 Ba2 88.27(14) . . ? Sr3 N4 Ba2 95.64(13) 7_655 . ? Sr2 N4 Ba2 99.76(13) 5_645 . ? Ba2 N4 Ba2 99.76(13) 5_645 . ? Mo1 N4 Ba1 85.71(15) . 3_445 ? Sr3 N4 Ba1 88.94(12) 7_655 3_445 ? Sr2 N4 Ba1 76.91(10) 5_645 3_445 ? Ba2 N4 Ba1 76.91(10) 5_645 3_445 ? Ba2 N4 Ba1 172.95(16) . 3_445 ? Mo1 N4 Ba1 167.18(19) . 5_645 ? Sr3 N4 Ba1 82.46(11) 7_655 5_645 ? Sr2 N4 Ba1 89.32(11) 5_645 5_645 ? Ba2 N4 Ba1 89.32(11) 5_645 5_645 ? Ba2 N4 Ba1 78.91(11) . 5_645 ? Ba1 N4 Ba1 107.08(12) 3_445 5_645 ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 28.86 _diffrn_measured_fraction_theta_full 0.926 _refine_diff_density_max 1.047 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.216 #===END data_sr3bamon _database_code_CSD 188977 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridomolybdate (VI) ; _chemical_name_common 'strontium barium nitridomolybdate' _chemical_melting_point ? _chemical_formula_moiety 'Sr2.19 Ba0.81 Mo N4' _chemical_formula_sum 'Ba0.81 Mo N4 Sr2.19' _chemical_formula_weight 454.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.503(2) _cell_length_b 9.733(2) _cell_length_c 11.672(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1193.2(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 787 _cell_measurement_theta_min 3.35 _cell_measurement_theta_max 28.81 _exptl_crystal_description 'irregular plate' _exptl_crystal_colour 'red/brown' _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.065 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1588 _exptl_absorpt_coefficient_mu 26.696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.06 _exptl_absorpt_correction_T_max 0.146 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7323 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_av_sigmaI/netI 0.0403 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 28.81 _reflns_number_total 1679 _reflns_number_gt 1147 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Sir97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0478P)^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 1442 _refine_ls_number_parameters 75 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0801 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.976 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.40107(6) -0.30438(6) -0.11247(5) 0.00563(18) Uani 1 d . . . Ba1 Ba 0.72610(5) -0.31155(5) -0.11755(4) 0.01053(18) Uani 0.727(7) d P . . Sr1 Sr 0.72610(5) -0.31155(5) -0.11755(4) 0.01053(18) Uani 0.273(7) d P . . Ba2 Ba 0.47022(6) -0.62939(7) -0.14330(6) 0.0076(2) Uani 0.088(7) d P . . Sr2 Sr 0.47022(6) -0.62939(7) -0.14330(6) 0.0076(2) Uani 0.912(7) d P . . Sr3 Sr 0.37413(6) 0.02994(7) -0.10338(6) 0.00650(19) Uani 1 d . . . N1 N 0.5048(6) -0.1854(6) -0.0315(5) 0.0075(12) Uani 1 d U . . N2 N 0.2637(6) -0.2088(6) -0.1716(6) 0.0127(14) Uani 1 d U . . N3 N 0.4978(6) -0.3858(6) -0.2273(6) 0.0100(13) Uani 1 d U . . N4 N 0.3440(6) -0.4369(6) -0.0090(6) 0.0109(13) Uani 1 d U . . 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 Mo1 0.0067(3) 0.0093(3) 0.0009(3) -0.0010(2) -0.0005(2) -0.0002(2) Ba1 0.0126(3) 0.0176(3) 0.0014(3) 0.00062(19) -0.00190(19) -0.00348(18) Sr1 0.0126(3) 0.0176(3) 0.0014(3) 0.00062(19) -0.00190(19) -0.00348(18) Ba2 0.0102(4) 0.0098(4) 0.0028(4) 0.0005(3) -0.0005(3) -0.0005(2) Sr2 0.0102(4) 0.0098(4) 0.0028(4) 0.0005(3) -0.0005(3) -0.0005(2) Sr3 0.0080(3) 0.0099(3) 0.0016(3) 0.0005(3) 0.0006(3) -0.0003(2) N1 0.0079(19) 0.0088(19) 0.006(2) 0.0005(16) -0.0019(16) 0.0008(15) N2 0.012(2) 0.013(2) 0.013(2) 0.0005(16) -0.0005(17) -0.0002(16) N3 0.0099(19) 0.011(2) 0.009(2) 0.0004(16) 0.0006(17) -0.0005(15) N4 0.012(2) 0.0119(19) 0.009(2) 0.0005(16) 0.0004(16) -0.0011(16) _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 Mo1 N1 1.850(6) . ? Mo1 N2 1.850(6) . ? Mo1 N3 1.859(6) . ? Mo1 N4 1.866(6) . ? Mo1 Ba2 3.2656(11) . ? Mo1 Sr3 3.2679(11) . ? Mo1 Sr3 3.3116(10) 7_655 ? Mo1 Sr2 3.3399(10) 5_645 ? Mo1 Ba2 3.3399(10) 5_645 ? Mo1 Ba1 3.4150(10) . ? Ba1 N2 2.686(7) 6_655 ? Ba1 N3 2.814(6) . ? Ba1 N1 2.814(6) . ? Ba1 N4 2.953(6) 5_645 ? Ba1 N4 3.092(6) 3_545 ? Ba1 N2 3.404(7) 3_545 ? Ba1 N1 3.405(6) 3_545 ? Ba1 Mo1 3.4436(9) 3_545 ? Ba1 N3 3.456(6) 6_655 ? Ba1 Mo1 3.6486(9) 6_655 ? Ba1 Ba2 3.6615(10) 7_765 ? Ba2 N3 2.582(6) . ? Ba2 N2 2.597(6) 7_655 ? Ba2 N4 2.718(7) 5_645 ? Ba2 N1 2.735(6) 5_645 ? Ba2 N4 2.779(6) . ? Ba2 N3 2.936(6) 4_644 ? Ba2 Mo1 3.3399(10) 5_645 ? Ba2 Sr3 3.4971(11) 1_545 ? Ba2 Mo1 3.5853(10) 4_644 ? Ba2 N2 3.616(7) 4_644 ? Ba2 Ba1 3.6615(10) 7_755 ? Sr3 N1 2.527(6) 5_655 ? Sr3 N3 2.527(7) 4_654 ? Sr3 N4 2.562(6) 7_665 ? Sr3 N1 2.642(6) . ? Sr3 N2 2.716(6) . ? Sr3 N2 3.032(6) 7_665 ? Sr3 Mo1 3.3116(10) 7_665 ? Sr3 Sr2 3.4971(11) 1_565 ? Sr3 Ba2 3.4971(11) 1_565 ? Sr3 Sr3 3.6269(14) 5_655 ? Sr3 Ba1 3.6858(9) 3_445 ? N1 Sr3 2.527(6) 5_655 ? N1 Sr2 2.735(6) 5_645 ? N1 Ba2 2.735(6) 5_645 ? N1 N4 2.985(9) . ? N1 N3 3.006(9) . ? N1 N2 3.023(9) . ? N1 Sr1 3.405(6) 3_445 ? N1 Ba1 3.405(6) 3_445 ? N2 Sr2 2.597(6) 7_665 ? N2 Ba2 2.597(6) 7_665 ? N2 Sr1 2.686(7) 6 ? N2 Ba1 2.686(7) 6 ? N2 Sr3 3.032(6) 7_655 ? N2 N4 3.039(9) . ? N2 N3 3.072(9) . ? N2 Sr1 3.404(7) 3_445 ? N2 Ba1 3.404(7) 3_445 ? N3 Sr3 2.527(7) 4_644 ? N3 Sr2 2.936(6) 4_654 ? N3 Ba2 2.936(6) 4_654 ? N3 N4 3.058(9) . ? N3 Sr1 3.456(6) 6 ? N4 Sr3 2.562(6) 7_655 ? N4 Sr2 2.718(7) 5_645 ? N4 Ba2 2.718(7) 5_645 ? N4 Sr1 2.953(6) 5_645 ? N4 Ba1 2.953(6) 5_645 ? N4 Sr1 3.092(6) 3_445 ? 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 N1 Mo1 N2 109.6(3) . . ? N1 Mo1 N3 108.3(3) . . ? N2 Mo1 N3 111.8(3) . . ? N1 Mo1 N4 106.9(3) . . ? N2 Mo1 N4 109.8(3) . . ? N3 Mo1 N4 110.3(3) . . ? N1 Mo1 Ba2 122.11(19) . . ? N2 Mo1 Ba2 128.3(2) . . ? N3 Mo1 Ba2 52.13(19) . . ? N4 Mo1 Ba2 58.2(2) . . ? N1 Mo1 Sr3 53.93(19) . . ? N2 Mo1 Sr3 56.22(19) . . ? N3 Mo1 Sr3 119.68(19) . . ? N4 Mo1 Sr3 129.8(2) . . ? Ba2 Mo1 Sr3 170.89(3) . . ? N1 Mo1 Sr3 143.4(2) . 7_655 ? N2 Mo1 Sr3 64.9(2) . 7_655 ? N3 Mo1 Sr3 106.99(19) . 7_655 ? N4 Mo1 Sr3 50.4(2) . 7_655 ? Ba2 Mo1 Sr3 74.09(2) . 7_655 ? Sr3 Mo1 Sr3 114.10(2) . 7_655 ? N1 Mo1 Sr2 54.94(19) . 5_645 ? N2 Mo1 Sr2 138.2(2) . 5_645 ? N3 Mo1 Sr2 109.9(2) . 5_645 ? N4 Mo1 Sr2 54.4(2) . 5_645 ? Ba2 Mo1 Sr2 79.72(2) . 5_645 ? Sr3 Mo1 Sr2 101.43(2) . 5_645 ? Sr3 Mo1 Sr2 103.34(2) 7_655 5_645 ? N1 Mo1 Ba2 54.94(19) . 5_645 ? N2 Mo1 Ba2 138.2(2) . 5_645 ? N3 Mo1 Ba2 109.9(2) . 5_645 ? N4 Mo1 Ba2 54.4(2) . 5_645 ? Ba2 Mo1 Ba2 79.72(2) . 5_645 ? Sr3 Mo1 Ba2 101.43(2) . 5_645 ? Sr3 Mo1 Ba2 103.34(2) 7_655 5_645 ? Sr2 Mo1 Ba2 0.00(3) 5_645 5_645 ? N1 Mo1 Ba1 55.44(19) . . ? N2 Mo1 Ba1 141.6(2) . . ? N3 Mo1 Ba1 55.44(19) . . ? N4 Mo1 Ba1 108.6(2) . . ? Ba2 Mo1 Ba1 75.875(19) . . ? Sr3 Mo1 Ba1 96.17(2) . . ? Sr3 Mo1 Ba1 149.67(3) 7_655 . ? Sr2 Mo1 Ba1 66.857(19) 5_645 . ? Ba2 Mo1 Ba1 66.857(19) 5_645 . ? N2 Ba1 N3 78.67(19) 6_655 . ? N2 Ba1 N1 106.63(19) 6_655 . ? N3 Ba1 N1 64.57(18) . . ? N2 Ba1 N4 143.50(19) 6_655 5_645 ? N3 Ba1 N4 78.61(18) . 5_645 ? N1 Ba1 N4 88.70(17) . 5_645 ? N2 Ba1 N4 95.04(18) 6_655 3_545 ? N3 Ba1 N4 139.44(17) . 3_545 ? N1 Ba1 N4 79.57(17) . 3_545 ? N4 Ba1 N4 120.6(2) 5_645 3_545 ? N2 Ba1 N2 150.45(13) 6_655 3_545 ? N3 Ba1 N2 124.43(17) . 3_545 ? N1 Ba1 N2 73.53(16) . 3_545 ? N4 Ba1 N2 65.23(17) 5_645 3_545 ? N4 Ba1 N2 55.55(16) 3_545 3_545 ? N2 Ba1 N1 110.18(17) 6_655 3_545 ? N3 Ba1 N1 164.41(17) . 3_545 ? N1 Ba1 N1 122.10(4) . 3_545 ? N4 Ba1 N1 87.22(16) 5_645 3_545 ? N4 Ba1 N1 54.45(15) 3_545 3_545 ? N2 Ba1 N1 52.72(14) 3_545 3_545 ? N2 Ba1 Mo1 98.93(13) 6_655 . ? N3 Ba1 Mo1 32.97(13) . . ? N1 Ba1 Mo1 32.77(13) . . ? N4 Ba1 Mo1 76.07(12) 5_645 . ? N4 Ba1 Mo1 112.08(12) 3_545 . ? N2 Ba1 Mo1 95.60(11) 3_545 . ? N1 Ba1 Mo1 148.28(11) 3_545 . ? N2 Ba1 Mo1 120.93(14) 6_655 3_545 ? N3 Ba1 Mo1 153.40(13) . 3_545 ? N1 Ba1 Mo1 91.12(13) . 3_545 ? N4 Ba1 Mo1 90.83(13) 5_645 3_545 ? N4 Ba1 Mo1 32.61(12) 3_545 3_545 ? N2 Ba1 Mo1 31.35(11) 3_545 3_545 ? N1 Ba1 Mo1 31.33(10) 3_545 3_545 ? Mo1 Ba1 Mo1 120.878(19) . 3_545 ? N2 Ba1 N3 58.43(17) 6_655 6_655 ? N3 Ba1 N3 114.30(9) . 6_655 ? N1 Ba1 N3 163.80(16) . 6_655 ? N4 Ba1 N3 107.12(16) 5_645 6_655 ? N4 Ba1 N3 94.78(16) 3_545 6_655 ? N2 Ba1 N3 115.84(15) 3_545 6_655 ? N1 Ba1 N3 63.65(15) 3_545 6_655 ? Mo1 Ba1 N3 147.01(11) . 6_655 ? Mo1 Ba1 N3 92.09(11) 3_545 6_655 ? N2 Ba1 Mo1 29.24(13) 6_655 6_655 ? N3 Ba1 Mo1 92.34(13) . 6_655 ? N1 Ba1 Mo1 135.73(13) . 6_655 ? N4 Ba1 Mo1 125.00(13) 5_645 6_655 ? N4 Ba1 Mo1 101.31(12) 3_545 6_655 ? N2 Ba1 Mo1 142.83(11) 3_545 6_655 ? N1 Ba1 Mo1 90.48(11) 3_545 6_655 ? Mo1 Ba1 Mo1 121.205(18) . 6_655 ? Mo1 Ba1 Mo1 113.47(2) 3_545 6_655 ? N3 Ba1 Mo1 30.19(11) 6_655 6_655 ? N2 Ba1 Ba2 67.45(14) 6_655 7_765 ? N3 Ba1 Ba2 146.05(13) . 7_765 ? N1 Ba1 Ba2 122.52(13) . 7_765 ? N4 Ba1 Ba2 131.27(12) 5_645 7_765 ? N4 Ba1 Ba2 46.52(12) 3_545 7_765 ? N2 Ba1 Ba2 87.26(11) 3_545 7_765 ? N1 Ba1 Ba2 45.35(10) 3_545 7_765 ? Mo1 Ba1 Ba2 149.58(2) . 7_765 ? Mo1 Ba1 Ba2 55.976(18) 3_545 7_765 ? N3 Ba1 Ba2 48.63(10) 6_655 7_765 ? Mo1 Ba1 Ba2 58.742(18) 6_655 7_765 ? N3 Ba2 N2 109.3(2) . 7_655 ? N3 Ba2 N4 87.14(19) . 5_645 ? N2 Ba2 N4 146.4(2) 7_655 5_645 ? N3 Ba2 N1 151.4(2) . 5_645 ? N2 Ba2 N1 89.4(2) 7_655 5_645 ? N4 Ba2 N1 66.39(19) 5_645 5_645 ? N3 Ba2 N4 69.43(19) . . ? N2 Ba2 N4 79.7(2) 7_655 . ? N4 Ba2 N4 79.3(2) 5_645 . ? N1 Ba2 N4 93.98(19) 5_645 . ? N3 Ba2 N3 124.91(4) . 4_644 ? N2 Ba2 N3 77.87(19) 7_655 4_644 ? N4 Ba2 N3 117.12(18) 5_645 4_644 ? N1 Ba2 N3 79.19(18) 5_645 4_644 ? N4 Ba2 N3 156.57(17) . 4_644 ? N3 Ba2 Mo1 34.64(14) . . ? N2 Ba2 Mo1 95.28(14) 7_655 . ? N4 Ba2 Mo1 81.82(13) 5_645 . ? N1 Ba2 Mo1 125.28(13) 5_645 . ? N4 Ba2 Mo1 34.79(13) . . ? N3 Ba2 Mo1 154.89(13) 4_644 . ? N3 Ba2 Mo1 118.13(15) . 5_645 ? N2 Ba2 Mo1 116.05(16) 7_655 5_645 ? N4 Ba2 Mo1 33.94(13) 5_645 5_645 ? N1 Ba2 Mo1 33.61(13) 5_645 5_645 ? N4 Ba2 Mo1 79.59(14) . 5_645 ? N3 Ba2 Mo1 104.43(13) 4_644 5_645 ? Mo1 Ba2 Mo1 100.28(2) . 5_645 ? N3 Ba2 Sr3 162.46(15) . 1_545 ? N2 Ba2 Sr3 57.43(14) 7_655 1_545 ? N4 Ba2 Sr3 110.19(13) 5_645 1_545 ? N1 Ba2 Sr3 45.85(13) 5_645 1_545 ? N4 Ba2 Sr3 115.24(13) . 1_545 ? N3 Ba2 Sr3 45.22(13) 4_644 1_545 ? Mo1 Ba2 Sr3 147.10(3) . 1_545 ? Mo1 Ba2 Sr3 79.32(2) 5_645 1_545 ? N3 Ba2 Mo1 95.27(15) . 4_644 ? N2 Ba2 Mo1 96.56(15) 7_655 4_644 ? N4 Ba2 Mo1 111.23(14) 5_645 4_644 ? N1 Ba2 Mo1 104.12(13) 5_645 4_644 ? N4 Ba2 Mo1 161.52(14) . 4_644 ? N3 Ba2 Mo1 31.15(13) 4_644 4_644 ? Mo1 Ba2 Mo1 129.17(2) . 4_644 ? Mo1 Ba2 Mo1 117.80(3) 5_645 4_644 ? Sr3 Ba2 Mo1 76.37(2) 1_545 4_644 ? N3 Ba2 N2 83.26(17) . 4_644 ? N2 Ba2 N2 126.27(14) 7_655 4_644 ? N4 Ba2 N2 83.49(17) 5_645 4_644 ? N1 Ba2 N2 103.34(17) 5_645 4_644 ? N4 Ba2 N2 148.18(16) . 4_644 ? N3 Ba2 N2 54.73(16) 4_644 4_644 ? Mo1 Ba2 N2 116.41(10) . 4_644 ? Mo1 Ba2 N2 100.37(11) 5_645 4_644 ? Sr3 Ba2 N2 95.74(10) 1_545 4_644 ? Mo1 Ba2 N2 29.77(10) 4_644 4_644 ? N3 Ba2 Ba1 112.22(14) . 7_755 ? N2 Ba2 Ba1 133.67(14) 7_655 7_755 ? N4 Ba2 Ba1 55.64(13) 5_645 7_755 ? N1 Ba2 Ba1 62.36(13) 5_645 7_755 ? N4 Ba2 Ba1 134.09(14) . 7_755 ? N3 Ba2 Ba1 62.02(12) 4_644 7_755 ? Mo1 Ba2 Ba1 130.83(2) . 7_755 ? Mo1 Ba2 Ba1 58.709(18) 5_645 7_755 ? Sr3 Ba2 Ba1 77.37(2) 1_545 7_755 ? Mo1 Ba2 Ba1 60.449(18) 4_644 7_755 ? N2 Ba2 Ba1 43.31(10) 4_644 7_755 ? N1 Sr3 N3 91.4(2) 5_655 4_654 ? N1 Sr3 N4 96.1(2) 5_655 7_665 ? N3 Sr3 N4 140.5(2) 4_654 7_665 ? N1 Sr3 N1 90.91(19) 5_655 . ? N3 Sr3 N1 103.2(2) 4_654 . ? N4 Sr3 N1 115.3(2) 7_665 . ? N1 Sr3 N2 155.5(2) 5_655 . ? N3 Sr3 N2 106.0(2) 4_654 . ? N4 Sr3 N2 81.49(19) 7_665 . ? N1 Sr3 N2 68.67(19) . . ? N1 Sr3 N2 84.35(18) 5_655 7_665 ? N3 Sr3 N2 77.10(19) 4_654 7_665 ? N4 Sr3 N2 65.19(18) 7_665 7_665 ? N1 Sr3 N2 175.26(18) . 7_665 ? N2 Sr3 N2 115.88(13) . 7_665 ? N1 Sr3 Mo1 124.96(14) 5_655 . ? N3 Sr3 Mo1 104.57(14) 4_654 . ? N4 Sr3 Mo1 102.53(14) 7_665 . ? N1 Sr3 Mo1 34.45(13) . . ? N2 Sr3 Mo1 34.48(14) . . ? N2 Sr3 Mo1 150.20(12) 7_665 . ? N1 Sr3 Mo1 99.64(14) 5_655 7_665 ? N3 Sr3 Mo1 106.36(14) 4_654 7_665 ? N4 Sr3 Mo1 34.11(14) 7_665 7_665 ? N1 Sr3 Mo1 148.20(14) . 7_665 ? N2 Sr3 Mo1 91.97(13) . 7_665 ? N2 Sr3 Mo1 33.55(12) 7_665 7_665 ? Mo1 Sr3 Mo1 124.02(2) . 7_665 ? N1 Sr3 Sr2 50.94(14) 5_655 1_565 ? N3 Sr3 Sr2 55.57(14) 4_654 1_565 ? N4 Sr3 Sr2 101.29(14) 7_665 1_565 ? N1 Sr3 Sr2 130.13(14) . 1_565 ? N2 Sr3 Sr2 153.54(15) . 1_565 ? N2 Sr3 Sr2 46.19(12) 7_665 1_565 ? Mo1 Sr3 Sr2 156.17(3) . 1_565 ? Mo1 Sr3 Sr2 77.64(2) 7_665 1_565 ? N1 Sr3 Ba2 50.94(14) 5_655 1_565 ? N3 Sr3 Ba2 55.57(14) 4_654 1_565 ? N4 Sr3 Ba2 101.29(14) 7_665 1_565 ? N1 Sr3 Ba2 130.13(14) . 1_565 ? N2 Sr3 Ba2 153.54(15) . 1_565 ? N2 Sr3 Ba2 46.19(12) 7_665 1_565 ? Mo1 Sr3 Ba2 156.17(3) . 1_565 ? Mo1 Sr3 Ba2 77.64(2) 7_665 1_565 ? Sr2 Sr3 Ba2 0.00(3) 1_565 1_565 ? N1 Sr3 Sr3 46.76(14) 5_655 5_655 ? N3 Sr3 Sr3 100.62(15) 4_654 5_655 ? N4 Sr3 Sr3 112.70(15) 7_665 5_655 ? N1 Sr3 Sr3 44.16(13) . 5_655 ? N2 Sr3 Sr3 111.64(14) . 5_655 ? N2 Sr3 Sr3 131.10(13) 7_665 5_655 ? Mo1 Sr3 Sr3 78.37(3) . 5_655 ? Mo1 Sr3 Sr3 137.38(3) 7_665 5_655 ? Sr2 Sr3 Sr3 91.75(3) 1_565 5_655 ? Ba2 Sr3 Sr3 91.75(3) 1_565 5_655 ? N1 Sr3 Ba1 96.99(14) 5_655 3_445 ? N3 Sr3 Ba1 163.48(14) 4_654 3_445 ? N4 Sr3 Ba1 52.76(14) 7_665 3_445 ? N1 Sr3 Ba1 62.58(14) . 3_445 ? N2 Sr3 Ba1 62.07(15) . 3_445 ? N2 Sr3 Ba1 117.77(13) 7_665 3_445 ? Mo1 Sr3 Ba1 59.004(19) . 3_445 ? Mo1 Sr3 Ba1 86.28(2) 7_665 3_445 ? Sr2 Sr3 Ba1 139.61(3) 1_565 3_445 ? Ba2 Sr3 Ba1 139.61(3) 1_565 3_445 ? Sr3 Sr3 Ba1 75.48(3) 5_655 3_445 ? Mo1 N1 Sr3 171.8(3) . 5_655 ? Mo1 N1 Sr3 91.6(2) . . ? Sr3 N1 Sr3 89.09(19) 5_655 . ? Mo1 N1 Sr2 91.4(2) . 5_645 ? Sr3 N1 Sr2 83.21(18) 5_655 5_645 ? Sr3 N1 Sr2 144.0(3) . 5_645 ? Mo1 N1 Ba2 91.4(2) . 5_645 ? Sr3 N1 Ba2 83.21(18) 5_655 5_645 ? Sr3 N1 Ba2 144.0(3) . 5_645 ? Sr2 N1 Ba2 0.00(4) 5_645 5_645 ? Mo1 N1 Ba1 91.8(2) . . ? Sr3 N1 Ba1 93.9(2) 5_655 . ? Sr3 N1 Ba1 131.4(2) . . ? Sr2 N1 Ba1 84.24(17) 5_645 . ? Ba2 N1 Ba1 84.24(17) 5_645 . ? Mo1 N1 N4 36.71(18) . . ? Sr3 N1 N4 136.1(3) 5_655 . ? Sr3 N1 N4 112.6(2) . . ? Sr2 N1 N4 56.53(17) 5_645 . ? Ba2 N1 N4 56.53(17) 5_645 . ? Ba1 N1 N4 98.1(2) . . ? Mo1 N1 N3 35.97(17) . . ? Sr3 N1 N3 151.0(3) 5_655 . ? Sr3 N1 N3 105.1(2) . . ? Sr2 N1 N3 98.2(2) 5_645 . ? Ba2 N1 N3 98.2(2) 5_645 . ? Ba1 N1 N3 57.71(17) . . ? N4 N1 N3 61.4(2) . . ? Mo1 N1 N2 35.21(17) . . ? Sr3 N1 N2 143.5(3) 5_655 . ? Sr3 N1 N2 56.82(17) . . ? Sr2 N1 N2 115.7(2) 5_645 . ? Ba2 N1 N2 115.7(2) 5_645 . ? Ba1 N1 N2 117.8(2) . . ? N4 N1 N2 60.8(2) . . ? N3 N1 N2 61.3(2) . . ? Mo1 N1 Sr1 75.5(2) . 3_445 ? Sr3 N1 Sr1 96.86(19) 5_655 3_445 ? Sr3 N1 Sr1 73.89(15) . 3_445 ? Sr2 N1 Sr1 72.28(14) 5_645 3_445 ? Ba2 N1 Sr1 72.28(14) 5_645 3_445 ? Ba1 N1 Sr1 152.7(2) . 3_445 ? N4 N1 Sr1 57.42(16) . 3_445 ? N3 N1 Sr1 111.2(2) . 3_445 ? N2 N1 Sr1 63.61(17) . 3_445 ? Mo1 N1 Ba1 75.5(2) . 3_445 ? Sr3 N1 Ba1 96.86(19) 5_655 3_445 ? Sr3 N1 Ba1 73.89(15) . 3_445 ? Sr2 N1 Ba1 72.28(14) 5_645 3_445 ? Ba2 N1 Ba1 72.28(14) 5_645 3_445 ? Ba1 N1 Ba1 152.7(2) . 3_445 ? N4 N1 Ba1 57.42(16) . 3_445 ? N3 N1 Ba1 111.2(2) . 3_445 ? N2 N1 Ba1 63.61(17) . 3_445 ? Sr1 N1 Ba1 0.00(2) 3_445 3_445 ? Mo1 N2 Sr2 147.2(4) . 7_665 ? Mo1 N2 Ba2 147.2(4) . 7_665 ? Sr2 N2 Ba2 0.00(4) 7_665 7_665 ? Mo1 N2 Sr1 105.6(3) . 6 ? Sr2 N2 Sr1 95.1(2) 7_665 6 ? Ba2 N2 Sr1 95.1(2) 7_665 6 ? Mo1 N2 Ba1 105.6(3) . 6 ? Sr2 N2 Ba1 95.1(2) 7_665 6 ? Ba2 N2 Ba1 95.1(2) 7_665 6 ? Sr1 N2 Ba1 0.00(3) 6 6 ? Mo1 N2 Sr3 89.3(2) . . ? Sr2 N2 Sr3 96.4(2) 7_665 . ? Ba2 N2 Sr3 96.4(2) 7_665 . ? Sr1 N2 Sr3 130.5(3) 6 . ? Ba1 N2 Sr3 130.5(3) 6 . ? Mo1 N2 N1 35.19(17) . . ? Sr2 N2 N1 134.5(3) 7_665 . ? Ba2 N2 N1 134.5(3) 7_665 . ? Sr1 N2 N1 130.3(3) 6 . ? Ba1 N2 N1 130.3(3) 6 . ? Sr3 N2 N1 54.51(16) . . ? Mo1 N2 Sr3 81.5(2) . 7_655 ? Sr2 N2 Sr3 76.38(16) 7_665 7_655 ? Ba2 N2 Sr3 76.38(16) 7_665 7_655 ? Sr1 N2 Sr3 81.85(17) 6 7_655 ? Ba1 N2 Sr3 81.85(17) 6 7_655 ? Sr3 N2 Sr3 147.6(3) . 7_655 ? N1 N2 Sr3 108.7(2) . 7_655 ? Mo1 N2 N4 35.29(18) . . ? Sr2 N2 N4 113.6(3) 7_665 . ? Ba2 N2 N4 113.6(3) 7_665 . ? Sr1 N2 N4 109.9(2) 6 . ? Ba1 N2 N4 109.9(2) 6 . ? Sr3 N2 N4 108.9(3) . . ? N1 N2 N4 59.0(2) . . ? Sr3 N2 N4 49.92(16) 7_655 . ? Mo1 N2 N3 34.20(18) . . ? Sr2 N2 N3 162.0(3) 7_665 . ? Ba2 N2 N3 162.0(3) 7_665 . ? Sr1 N2 N3 73.4(2) 6 . ? Ba1 N2 N3 73.4(2) 6 . ? Sr3 N2 N3 101.5(2) . . ? N1 N2 N3 59.1(2) . . ? Sr3 N2 N3 88.1(2) 7_655 . ? N4 N2 N3 60.0(2) . . ? Mo1 N2 Sr1 75.5(2) . 3_445 ? Sr2 N2 Sr1 75.34(16) 7_665 3_445 ? Ba2 N2 Sr1 75.34(16) 7_665 3_445 ? Sr1 N2 Sr1 156.0(2) 6 3_445 ? Ba1 N2 Sr1 156.0(2) 6 3_445 ? Sr3 N2 Sr1 73.09(15) . 3_445 ? N1 N2 Sr1 63.67(18) . 3_445 ? Sr3 N2 Sr1 74.52(15) 7_655 3_445 ? N4 N2 Sr1 57.03(17) . 3_445 ? N3 N2 Sr1 109.6(2) . 3_445 ? Mo1 N2 Ba1 75.5(2) . 3_445 ? Sr2 N2 Ba1 75.34(16) 7_665 3_445 ? Ba2 N2 Ba1 75.34(16) 7_665 3_445 ? Sr1 N2 Ba1 156.0(2) 6 3_445 ? Ba1 N2 Ba1 156.0(2) 6 3_445 ? Sr3 N2 Ba1 73.09(15) . 3_445 ? N1 N2 Ba1 63.67(18) . 3_445 ? Sr3 N2 Ba1 74.52(15) 7_655 3_445 ? N4 N2 Ba1 57.03(17) . 3_445 ? N3 N2 Ba1 109.6(2) . 3_445 ? Sr1 N2 Ba1 0.00(2) 3_445 3_445 ? Mo1 N3 Sr3 173.2(3) . 4_644 ? Mo1 N3 Ba2 93.2(3) . . ? Sr3 N3 Ba2 93.4(2) 4_644 . ? Mo1 N3 Ba1 91.6(2) . . ? Sr3 N3 Ba1 89.17(19) 4_644 . ? Ba2 N3 Ba1 99.1(2) . . ? Mo1 N3 Sr2 94.1(2) . 4_654 ? Sr3 N3 Sr2 79.21(18) 4_644 4_654 ? Ba2 N3 Sr2 171.4(3) . 4_654 ? Ba1 N3 Sr2 85.31(17) . 4_654 ? Mo1 N3 Ba2 94.1(2) . 4_654 ? Sr3 N3 Ba2 79.21(18) 4_644 4_654 ? Ba2 N3 Ba2 171.4(3) . 4_654 ? Ba1 N3 Ba2 85.31(17) . 4_654 ? Sr2 N3 Ba2 0.00(4) 4_654 4_654 ? Mo1 N3 N1 35.75(17) . . ? Sr3 N3 N1 142.4(3) 4_644 . ? Ba2 N3 N1 108.0(3) . . ? Ba1 N3 N1 57.72(17) . . ? Sr2 N3 N1 80.6(2) 4_654 . ? Ba2 N3 N1 80.6(2) 4_654 . ? Mo1 N3 N4 34.90(17) . . ? Sr3 N3 N4 151.7(3) 4_644 . ? Ba2 N3 N4 58.33(17) . . ? Ba1 N3 N4 96.5(2) . . ? Sr2 N3 N4 128.8(2) 4_654 . ? Ba2 N3 N4 128.8(2) 4_654 . ? N1 N3 N4 59.0(2) . . ? Mo1 N3 N2 34.01(17) . . ? Sr3 N3 N2 140.7(3) 4_644 . ? Ba2 N3 N2 110.2(2) . . ? Ba1 N3 N2 116.2(2) . . ? Sr2 N3 N2 73.97(19) 4_654 . ? Ba2 N3 N2 73.97(19) 4_654 . ? N1 N3 N2 59.6(2) . . ? N4 N3 N2 59.5(2) . . ? Mo1 N3 Sr1 80.7(2) . 6 ? Sr3 N3 Sr1 95.6(2) 4_644 6 ? Ba2 N3 Sr1 107.37(19) . 6 ? Ba1 N3 Sr1 152.7(2) . 6 ? Sr2 N3 Sr1 69.35(13) 4_654 6 ? Ba2 N3 Sr1 69.35(13) 4_654 6 ? N1 N3 Sr1 106.4(2) . 6 ? N4 N3 Sr1 92.0(2) . 6 ? N2 N3 Sr1 48.15(16) . 6 ? Mo1 N4 Sr3 95.5(3) . 7_655 ? Mo1 N4 Sr2 91.6(2) . 5_645 ? Sr3 N4 Sr2 162.4(3) 7_655 5_645 ? Mo1 N4 Ba2 91.6(2) . 5_645 ? Sr3 N4 Ba2 162.4(3) 7_655 5_645 ? Sr2 N4 Ba2 0.00(4) 5_645 5_645 ? Mo1 N4 Ba2 87.0(2) . . ? Sr3 N4 Ba2 95.7(2) 7_655 . ? Sr2 N4 Ba2 100.7(2) 5_645 . ? Ba2 N4 Ba2 100.7(2) 5_645 . ? Mo1 N4 Sr1 167.7(3) . 5_645 ? Sr3 N4 Sr1 83.56(17) 7_655 5_645 ? Sr2 N4 Sr1 92.77(19) 5_645 5_645 ? Ba2 N4 Sr1 92.77(19) 5_645 5_645 ? Ba2 N4 Sr1 80.91(16) . 5_645 ? Mo1 N4 Ba1 167.7(3) . 5_645 ? Sr3 N4 Ba1 83.56(17) 7_655 5_645 ? Sr2 N4 Ba1 92.77(19) 5_645 5_645 ? Ba2 N4 Ba1 92.77(19) 5_645 5_645 ? Ba2 N4 Ba1 80.91(16) . 5_645 ? Sr1 N4 Ba1 0.00(3) 5_645 5_645 ? Mo1 N4 N1 36.34(17) . . ? Sr3 N4 N1 124.9(3) 7_655 . ? Sr2 N4 N1 57.08(17) 5_645 . ? Ba2 N4 N1 57.08(17) 5_645 . ? Ba2 N4 N1 103.5(2) . . ? Sr1 N4 N1 149.8(3) 5_645 . ? Ba1 N4 N1 149.8(3) 5_645 . ? Mo1 N4 N2 34.95(17) . . ? Sr3 N4 N2 64.90(19) 7_655 . ? Sr2 N4 N2 115.7(2) 5_645 . ? Ba2 N4 N2 115.7(2) 5_645 . ? Ba2 N4 N2 105.8(2) . . ? Sr1 N4 N2 148.1(3) 5_645 . ? Ba1 N4 N2 148.1(3) 5_645 . ? N1 N4 N2 60.2(2) . . ? Mo1 N4 N3 34.76(17) . . ? Sr3 N4 N3 97.7(2) 7_655 . ? Sr2 N4 N3 97.3(2) 5_645 . ? Ba2 N4 N3 97.3(2) 5_645 . ? Ba2 N4 N3 52.24(16) . . ? Sr1 N4 N3 133.1(2) 5_645 . ? Ba1 N4 N3 133.1(2) 5_645 . ? N1 N4 N3 59.6(2) . . ? N2 N4 N3 60.5(2) . . ? Mo1 N4 Sr1 84.1(2) . 3_445 ? Sr3 N4 Sr1 86.91(18) 7_655 3_445 ? Sr2 N4 Sr1 77.84(16) 5_645 3_445 ? Ba2 N4 Sr1 77.84(16) 5_645 3_445 ? Ba2 N4 Sr1 170.9(2) . 3_445 ? Sr1 N4 Sr1 108.0(2) 5_645 3_445 ? Ba1 N4 Sr1 108.0(2) 5_645 3_445 ? N1 N4 Sr1 68.13(18) . 3_445 ? N2 N4 Sr1 67.43(18) . 3_445 ? N3 N4 Sr1 118.9(2) . 3_445 ? _diffrn_measured_fraction_theta_max 0.804 _diffrn_reflns_theta_full 28.81 _diffrn_measured_fraction_theta_full 0.804 _refine_diff_density_max 2.113 _refine_diff_density_min -1.833 _refine_diff_density_rms 0.448 #===END data_srba3wn4 _database_code_CSD 188978 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridotungstate (VI) ; _chemical_name_common 'strontium barium nitridotungstate' _chemical_melting_point ? _chemical_formula_moiety 'Sr0.74 Ba2.26 W N4' _chemical_formula_sum 'Ba2.26 N4 Sr0.74 W' _chemical_formula_weight 615.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.702(5) _cell_length_b 10.132(5) _cell_length_c 12.036(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_volume 1305.1(10) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 897 _cell_measurement_theta_min 3.25 _cell_measurement_theta_max 27.98 _exptl_crystal_description 'block' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 6.262 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2054 _exptl_absorpt_coefficient_mu 36.933 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.123 _exptl_absorpt_correction_T_max 0.217 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ???? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 6277 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_av_sigmaI/netI 0.0489 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 28.77 _reflns_number_total 1813 _reflns_number_gt 1198 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART V5.054' _computing_cell_refinement 'Bruker SAINT V6.02' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SIR97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0194P)^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 1560 _refine_ls_number_parameters 75 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_ref 0.0522 _refine_ls_wR_factor_gt 0.0500 _refine_ls_goodness_of_fit_ref 0.926 _refine_ls_restrained_S_all 0.920 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W 0.40320(3) -0.29896(4) -0.11497(3) 0.00766(11) Uani 1 d . . . Ba1 Ba 0.72634(5) -0.30709(6) -0.11616(5) 0.00994(14) Uani 1 d . . . Ba2 Ba 0.47116(5) -0.62723(5) -0.14615(5) 0.00839(18) Uani 0.951(7) d P . . Sr2 Sr 0.47116(5) -0.62723(5) -0.14615(5) 0.00839(18) Uani 0.049(7) d P . . Ba3 Ba 0.37541(6) 0.03190(7) -0.10525(6) 0.0073(2) Uani 0.319(7) d P . . Sr3 Sr 0.37541(6) 0.03190(7) -0.10525(6) 0.0073(2) Uani 0.681(7) d P . . N1 N 0.5052(7) -0.1835(8) -0.0339(6) 0.0118(17) Uani 1 d U . . N2 N 0.2725(7) -0.2035(8) -0.1811(7) 0.0152(18) Uani 1 d U . . N3 N 0.5032(7) -0.3798(8) -0.2227(6) 0.0111(17) Uani 1 d U . . N4 N 0.3399(7) -0.4271(8) -0.0169(6) 0.0112(17) Uani 1 d U . . 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 W1 0.00732(19) 0.0104(2) 0.0053(2) -0.00138(16) -0.00012(15) 0.00002(14) Ba1 0.0086(3) 0.0147(3) 0.0066(3) -0.0004(2) -0.0011(2) -0.0003(2) Ba2 0.0105(3) 0.0079(3) 0.0067(3) 0.0000(2) 0.0002(2) -0.0003(2) Sr2 0.0105(3) 0.0079(3) 0.0067(3) 0.0000(2) 0.0002(2) -0.0003(2) Ba3 0.0088(4) 0.0080(4) 0.0053(4) 0.0001(3) 0.0004(3) -0.0002(3) Sr3 0.0088(4) 0.0080(4) 0.0053(4) 0.0001(3) 0.0004(3) -0.0002(3) N1 0.012(2) 0.013(2) 0.010(2) 0.0008(17) -0.0002(17) 0.0007(17) N2 0.015(2) 0.015(2) 0.015(2) -0.0012(18) -0.0021(18) 0.0019(18) N3 0.013(2) 0.010(2) 0.011(2) -0.0002(18) 0.0012(17) -0.0012(17) N4 0.011(2) 0.013(2) 0.010(2) -0.0009(18) 0.0006(17) -0.0006(17) _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 W1 N3 1.870(8) . ? W1 N1 1.874(8) . ? W1 N2 1.878(8) . ? W1 N4 1.881(8) . ? W1 Ba3 3.3674(18) . ? W1 Ba2 3.4252(17) . ? W1 Sr3 3.4411(15) 7_655 ? W1 Ba3 3.4411(15) 7_655 ? W1 Ba1 3.4592(18) . ? W1 Sr2 3.4993(14) 5_645 ? Ba1 N2 2.701(8) 6_655 ? Ba1 N3 2.809(7) . ? Ba1 N1 2.854(8) . ? Ba1 N4 3.110(8) 3_545 ? Ba1 N4 3.212(8) 5_645 ? Ba1 N1 3.490(8) 3_545 ? Ba1 W1 3.5322(12) 3_545 ? Ba1 N2 3.614(8) 3_545 ? Ba1 N3 3.617(8) 6_655 ? Ba1 Sr2 3.7326(16) 7_765 ? Ba1 Ba2 3.7326(16) 7_765 ? Ba2 N3 2.693(8) . ? Ba2 N2 2.752(8) 7_655 ? Ba2 N4 2.871(7) 5_645 ? Ba2 N1 2.904(8) 5_645 ? Ba2 N4 2.916(8) . ? Ba2 N3 3.019(8) 4_644 ? Ba2 W1 3.4993(14) 5_645 ? Ba2 N2 3.527(8) 4_644 ? Ba2 W1 3.6196(13) 4_644 ? Ba2 Sr3 3.6360(18) 1_545 ? Ba2 Ba3 3.6360(18) 1_545 ? Ba3 N4 2.572(7) 7_665 ? Ba3 N3 2.603(8) 4_654 ? Ba3 N1 2.607(8) 5_655 ? Ba3 N1 2.726(8) . ? Ba3 N2 2.781(8) . ? Ba3 N2 3.245(8) 7_665 ? Ba3 W1 3.4411(15) 7_665 ? Ba3 Sr2 3.6360(19) 1_565 ? Ba3 Ba2 3.6360(19) 1_565 ? Ba3 Sr3 3.7347(18) 5_655 ? Ba3 Ba3 3.7347(18) 5_655 ? N1 Sr3 2.607(8) 5_655 ? N1 Ba3 2.607(8) 5_655 ? N1 Sr2 2.904(8) 5_645 ? N1 Ba2 2.904(8) 5_645 ? N1 N3 3.020(11) . ? N1 N4 3.043(11) . ? N1 N2 3.063(11) . ? N1 Ba1 3.490(8) 3_445 ? N2 Ba1 2.701(8) 6 ? N2 Sr2 2.752(8) 7_665 ? N2 Ba2 2.752(8) 7_665 ? N2 N3 3.088(11) . ? N2 N4 3.093(11) . ? N2 Sr3 3.245(8) 7_655 ? N2 Ba3 3.245(8) 7_655 ? N2 Sr2 3.527(8) 4_654 ? N3 Sr3 2.603(8) 4_644 ? N3 Ba3 2.603(8) 4_644 ? N3 Sr2 3.019(8) 4_654 ? N3 Ba2 3.019(8) 4_654 ? N3 N4 3.069(10) . ? N3 N2 3.583(11) 6_655 ? N4 Sr3 2.572(7) 7_655 ? N4 Ba3 2.572(7) 7_655 ? N4 Sr2 2.871(7) 5_645 ? N4 Ba2 2.871(7) 5_645 ? N4 Ba1 3.110(8) 3_445 ? N4 Ba1 3.212(8) 5_645 ? 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 N3 W1 N1 107.5(3) . . ? N3 W1 N2 111.0(3) . . ? N1 W1 N2 109.5(3) . . ? N3 W1 N4 109.8(3) . . ? N1 W1 N4 108.3(3) . . ? N2 W1 N4 110.7(3) . . ? N3 W1 Ba3 120.7(2) . . ? N1 W1 Ba3 54.0(2) . . ? N2 W1 Ba3 55.7(2) . . ? N4 W1 Ba3 129.3(2) . . ? N3 W1 Ba2 51.5(2) . . ? N1 W1 Ba2 122.6(2) . . ? N2 W1 Ba2 127.7(2) . . ? N4 W1 Ba2 58.3(2) . . ? Ba3 W1 Ba2 171.578(19) . . ? N3 W1 Sr3 107.5(2) . 7_655 ? N1 W1 Sr3 142.9(2) . 7_655 ? N2 W1 Sr3 68.0(2) . 7_655 ? N4 W1 Sr3 47.4(2) . 7_655 ? Ba3 W1 Sr3 114.71(3) . 7_655 ? Ba2 W1 Sr3 72.79(3) . 7_655 ? N3 W1 Ba3 107.5(2) . 7_655 ? N1 W1 Ba3 142.9(2) . 7_655 ? N2 W1 Ba3 68.0(2) . 7_655 ? N4 W1 Ba3 47.4(2) . 7_655 ? Ba3 W1 Ba3 114.71(3) . 7_655 ? Ba2 W1 Ba3 72.79(3) . 7_655 ? Sr3 W1 Ba3 0.00(3) 7_655 7_655 ? N3 W1 Ba1 54.2(2) . . ? N1 W1 Ba1 55.6(2) . . ? N2 W1 Ba1 139.0(2) . . ? N4 W1 Ba1 110.2(2) . . ? Ba3 W1 Ba1 96.439(19) . . ? Ba2 W1 Ba1 76.359(17) . . ? Sr3 W1 Ba1 148.71(3) 7_655 . ? Ba3 W1 Ba1 148.71(3) 7_655 . ? N3 W1 Sr2 108.0(2) . 5_645 ? N1 W1 Sr2 56.1(2) . 5_645 ? N2 W1 Sr2 141.0(2) . 5_645 ? N4 W1 Sr2 55.0(2) . 5_645 ? Ba3 W1 Sr2 102.44(2) . 5_645 ? Ba2 W1 Sr2 79.01(2) . 5_645 ? Sr3 W1 Sr2 101.30(2) 7_655 5_645 ? Ba3 W1 Sr2 101.30(2) 7_655 5_645 ? Ba1 W1 Sr2 67.32(2) . 5_645 ? N2 Ba1 N3 81.1(2) 6_655 . ? N2 Ba1 N1 107.1(2) 6_655 . ? N3 Ba1 N1 64.4(2) . . ? N2 Ba1 N4 95.6(2) 6_655 3_545 ? N3 Ba1 N4 140.1(2) . 3_545 ? N1 Ba1 N4 79.1(2) . 3_545 ? N2 Ba1 N4 144.7(2) 6_655 5_645 ? N3 Ba1 N4 79.6(2) . 5_645 ? N1 Ba1 N4 90.7(2) . 5_645 ? N4 Ba1 N4 118.0(2) 3_545 5_645 ? N2 Ba1 W1 100.22(17) 6_655 . ? N3 Ba1 W1 32.67(16) . . ? N1 Ba1 W1 32.79(16) . . ? N4 Ba1 W1 111.74(13) 3_545 . ? N4 Ba1 W1 78.30(13) 5_645 . ? N2 Ba1 N1 108.7(2) 6_655 3_545 ? N3 Ba1 N1 163.0(2) . 3_545 ? N1 Ba1 N1 122.78(6) . 3_545 ? N4 Ba1 N1 54.55(19) 3_545 3_545 ? N4 Ba1 N1 84.73(19) 5_645 3_545 ? W1 Ba1 N1 148.60(13) . 3_545 ? N2 Ba1 W1 119.67(17) 6_655 3_545 ? N3 Ba1 W1 153.50(15) . 3_545 ? N1 Ba1 W1 92.16(16) . 3_545 ? N4 Ba1 W1 32.11(14) 3_545 3_545 ? N4 Ba1 W1 88.90(14) 5_645 3_545 ? W1 Ba1 W1 121.68(2) . 3_545 ? N1 Ba1 W1 30.95(13) 3_545 3_545 ? N2 Ba1 N2 149.05(18) 6_655 3_545 ? N3 Ba1 N2 125.2(2) . 3_545 ? N1 Ba1 N2 75.9(2) . 3_545 ? N4 Ba1 N2 54.14(19) 3_545 3_545 ? N4 Ba1 N2 64.00(19) 5_645 3_545 ? W1 Ba1 N2 97.58(12) . 3_545 ? N1 Ba1 N2 51.06(17) 3_545 3_545 ? W1 Ba1 N2 30.44(12) 3_545 3_545 ? N2 Ba1 N3 56.3(2) 6_655 6_655 ? N3 Ba1 N3 113.46(11) . 6_655 ? N1 Ba1 N3 162.6(2) . 6_655 ? N4 Ba1 N3 96.39(18) 3_545 6_655 ? N4 Ba1 N3 106.10(18) 5_645 6_655 ? W1 Ba1 N3 145.69(12) . 6_655 ? N1 Ba1 N3 64.62(18) 3_545 6_655 ? W1 Ba1 N3 92.60(12) 3_545 6_655 ? N2 Ba1 N3 115.15(17) 3_545 6_655 ? N2 Ba1 Sr2 64.17(17) 6_655 7_765 ? N3 Ba1 Sr2 145.21(16) . 7_765 ? N1 Ba1 Sr2 122.58(16) . 7_765 ? N4 Ba1 Sr2 48.57(14) 3_545 7_765 ? N4 Ba1 Sr2 130.47(13) 5_645 7_765 ? W1 Ba1 Sr2 148.85(3) . 7_765 ? N1 Ba1 Sr2 47.27(13) 3_545 7_765 ? W1 Ba1 Sr2 57.51(2) 3_545 7_765 ? N2 Ba1 Sr2 87.86(12) 3_545 7_765 ? N3 Ba1 Sr2 48.48(12) 6_655 7_765 ? N2 Ba1 Ba2 64.17(17) 6_655 7_765 ? N3 Ba1 Ba2 145.21(16) . 7_765 ? N1 Ba1 Ba2 122.58(16) . 7_765 ? N4 Ba1 Ba2 48.57(14) 3_545 7_765 ? N4 Ba1 Ba2 130.47(13) 5_645 7_765 ? W1 Ba1 Ba2 148.85(3) . 7_765 ? N1 Ba1 Ba2 47.27(13) 3_545 7_765 ? W1 Ba1 Ba2 57.51(2) 3_545 7_765 ? N2 Ba1 Ba2 87.86(12) 3_545 7_765 ? N3 Ba1 Ba2 48.48(12) 6_655 7_765 ? Sr2 Ba1 Ba2 0.00(2) 7_765 7_765 ? N3 Ba2 N2 109.2(2) . 7_655 ? N3 Ba2 N4 88.0(2) . 5_645 ? N2 Ba2 N4 145.7(2) 7_655 5_645 ? N3 Ba2 N1 149.2(2) . 5_645 ? N2 Ba2 N1 90.6(2) 7_655 5_645 ? N4 Ba2 N1 63.6(2) 5_645 5_645 ? N3 Ba2 N4 66.2(2) . . ? N2 Ba2 N4 79.7(2) 7_655 . ? N4 Ba2 N4 80.9(2) 5_645 . ? N1 Ba2 N4 95.9(2) 5_645 . ? N3 Ba2 N3 126.77(5) . 4_644 ? N2 Ba2 N3 76.6(2) 7_655 4_644 ? N4 Ba2 N3 117.1(2) 5_645 4_644 ? N1 Ba2 N3 79.8(2) 5_645 4_644 ? N4 Ba2 N3 155.8(2) . 4_644 ? N3 Ba2 W1 32.91(16) . . ? N2 Ba2 W1 95.07(17) 7_655 . ? N4 Ba2 W1 83.59(16) 5_645 . ? N1 Ba2 W1 125.29(16) 5_645 . ? N4 Ba2 W1 33.30(15) . . ? N3 Ba2 W1 154.11(15) 4_644 . ? N3 Ba2 W1 117.22(16) . 5_645 ? N2 Ba2 W1 116.20(17) 7_655 5_645 ? N4 Ba2 W1 32.49(15) 5_645 5_645 ? N1 Ba2 W1 32.37(15) 5_645 5_645 ? N4 Ba2 W1 81.62(15) . 5_645 ? N3 Ba2 W1 104.68(15) 4_644 5_645 ? W1 Ba2 W1 100.99(2) . 5_645 ? N3 Ba2 N2 84.5(2) . 4_644 ? N2 Ba2 N2 125.81(16) 7_655 4_644 ? N4 Ba2 N2 84.1(2) 5_645 4_644 ? N1 Ba2 N2 103.1(2) 5_645 4_644 ? N4 Ba2 N2 147.3(2) . 4_644 ? N3 Ba2 N2 55.63(19) 4_644 4_644 ? W1 Ba2 N2 116.26(13) . 4_644 ? W1 Ba2 N2 100.58(13) 5_645 4_644 ? N3 Ba2 W1 97.38(16) . 4_644 ? N2 Ba2 W1 95.48(17) 7_655 4_644 ? N4 Ba2 W1 111.93(15) 5_645 4_644 ? N1 Ba2 W1 104.06(16) 5_645 4_644 ? N4 Ba2 W1 159.55(15) . 4_644 ? N3 Ba2 W1 31.08(14) 4_644 4_644 ? W1 Ba2 W1 129.25(2) . 4_644 ? W1 Ba2 W1 117.90(3) 5_645 4_644 ? N2 Ba2 W1 30.43(13) 4_644 4_644 ? N3 Ba2 Sr3 165.13(16) . 1_545 ? N2 Ba2 Sr3 59.13(17) 7_655 1_545 ? N4 Ba2 Sr3 106.75(16) 5_645 1_545 ? N1 Ba2 Sr3 45.29(15) 5_645 1_545 ? N4 Ba2 Sr3 116.89(15) . 1_545 ? N3 Ba2 Sr3 44.87(15) 4_644 1_545 ? W1 Ba2 Sr3 147.96(3) . 1_545 ? W1 Ba2 Sr3 77.51(2) 5_645 1_545 ? N2 Ba2 Sr3 95.21(13) 4_644 1_545 ? W1 Ba2 Sr3 75.86(3) 4_644 1_545 ? N3 Ba2 Ba3 165.13(16) . 1_545 ? N2 Ba2 Ba3 59.13(17) 7_655 1_545 ? N4 Ba2 Ba3 106.75(16) 5_645 1_545 ? N1 Ba2 Ba3 45.29(15) 5_645 1_545 ? N4 Ba2 Ba3 116.89(15) . 1_545 ? N3 Ba2 Ba3 44.87(15) 4_644 1_545 ? W1 Ba2 Ba3 147.96(3) . 1_545 ? W1 Ba2 Ba3 77.51(2) 5_645 1_545 ? N2 Ba2 Ba3 95.21(13) 4_644 1_545 ? W1 Ba2 Ba3 75.86(3) 4_644 1_545 ? Sr3 Ba2 Ba3 0.00(3) 1_545 1_545 ? N4 Ba3 N3 136.1(2) 7_665 4_654 ? N4 Ba3 N1 94.5(2) 7_665 5_655 ? N3 Ba3 N1 93.7(2) 4_654 5_655 ? N4 Ba3 N1 117.1(2) 7_665 . ? N3 Ba3 N1 105.8(2) 4_654 . ? N1 Ba3 N1 91.1(2) 5_655 . ? N4 Ba3 N2 85.4(2) 7_665 . ? N3 Ba3 N2 103.4(2) 4_654 . ? N1 Ba3 N2 155.6(2) 5_655 . ? N1 Ba3 N2 67.6(2) . . ? N4 Ba3 N2 63.0(2) 7_665 7_665 ? N3 Ba3 N2 74.7(2) 4_654 7_665 ? N1 Ba3 N2 86.2(2) 5_655 7_665 ? N1 Ba3 N2 177.3(2) . 7_665 ? N2 Ba3 N2 115.02(15) . 7_665 ? N4 Ba3 W1 104.72(17) 7_665 . ? N3 Ba3 W1 105.69(17) 4_654 . ? N1 Ba3 W1 124.45(17) 5_655 . ? N1 Ba3 W1 33.79(16) . . ? N2 Ba3 W1 33.89(16) . . ? N2 Ba3 W1 148.85(14) 7_665 . ? N4 Ba3 W1 32.57(17) 7_665 7_665 ? N3 Ba3 W1 103.55(17) 4_654 7_665 ? N1 Ba3 W1 98.80(17) 5_655 7_665 ? N1 Ba3 W1 148.32(16) . 7_665 ? N2 Ba3 W1 94.18(16) . 7_665 ? N2 Ba3 W1 32.45(14) 7_665 7_665 ? W1 Ba3 W1 124.83(3) . 7_665 ? N4 Ba3 Sr2 98.93(17) 7_665 1_565 ? N3 Ba3 Sr2 54.91(17) 4_654 1_565 ? N1 Ba3 Sr2 52.34(17) 5_655 1_565 ? N1 Ba3 Sr2 131.27(17) . 1_565 ? N2 Ba3 Sr2 151.84(17) . 1_565 ? N2 Ba3 Sr2 46.73(14) 7_665 1_565 ? W1 Ba3 Sr2 156.34(3) . 1_565 ? W1 Ba3 Sr2 76.50(3) 7_665 1_565 ? N4 Ba3 Ba2 98.93(17) 7_665 1_565 ? N3 Ba3 Ba2 54.91(17) 4_654 1_565 ? N1 Ba3 Ba2 52.34(17) 5_655 1_565 ? N1 Ba3 Ba2 131.27(17) . 1_565 ? N2 Ba3 Ba2 151.84(17) . 1_565 ? N2 Ba3 Ba2 46.73(14) 7_665 1_565 ? W1 Ba3 Ba2 156.34(3) . 1_565 ? W1 Ba3 Ba2 76.50(3) 7_665 1_565 ? Sr2 Ba3 Ba2 0.00(2) 1_565 1_565 ? N4 Ba3 Sr3 112.78(17) 7_665 5_655 ? N3 Ba3 Sr3 104.04(17) 4_654 5_655 ? N1 Ba3 Sr3 46.87(17) 5_655 5_655 ? N1 Ba3 Sr3 44.26(16) . 5_655 ? N2 Ba3 Sr3 110.92(17) . 5_655 ? N2 Ba3 Sr3 133.03(14) 7_665 5_655 ? W1 Ba3 Sr3 77.77(2) . 5_655 ? W1 Ba3 Sr3 136.72(4) 7_665 5_655 ? Sr2 Ba3 Sr3 93.15(3) 1_565 5_655 ? Ba2 Ba3 Sr3 93.15(3) 1_565 5_655 ? N4 Ba3 Ba3 112.78(17) 7_665 5_655 ? N3 Ba3 Ba3 104.04(17) 4_654 5_655 ? N1 Ba3 Ba3 46.87(17) 5_655 5_655 ? N1 Ba3 Ba3 44.26(16) . 5_655 ? N2 Ba3 Ba3 110.92(17) . 5_655 ? N2 Ba3 Ba3 133.03(14) 7_665 5_655 ? W1 Ba3 Ba3 77.77(2) . 5_655 ? W1 Ba3 Ba3 136.72(4) 7_665 5_655 ? Sr2 Ba3 Ba3 93.15(3) 1_565 5_655 ? Ba2 Ba3 Ba3 93.15(3) 1_565 5_655 ? Sr3 Ba3 Ba3 0.00(3) 5_655 5_655 ? W1 N1 Sr3 171.0(4) . 5_655 ? W1 N1 Ba3 171.0(4) . 5_655 ? Sr3 N1 Ba3 0.00(4) 5_655 5_655 ? W1 N1 Ba3 92.2(3) . . ? Sr3 N1 Ba3 88.9(2) 5_655 . ? Ba3 N1 Ba3 88.9(2) 5_655 . ? W1 N1 Ba1 91.6(3) . . ? Sr3 N1 Ba1 94.3(2) 5_655 . ? Ba3 N1 Ba1 94.3(2) 5_655 . ? Ba3 N1 Ba1 131.6(3) . . ? W1 N1 Sr2 91.6(3) . 5_645 ? Sr3 N1 Sr2 82.4(2) 5_655 5_645 ? Ba3 N1 Sr2 82.4(2) 5_655 5_645 ? Ba3 N1 Sr2 143.9(3) . 5_645 ? Ba1 N1 Sr2 84.1(2) . 5_645 ? W1 N1 Ba2 91.6(3) . 5_645 ? Sr3 N1 Ba2 82.4(2) 5_655 5_645 ? Ba3 N1 Ba2 82.4(2) 5_655 5_645 ? Ba3 N1 Ba2 143.9(3) . 5_645 ? Ba1 N1 Ba2 84.1(2) . 5_645 ? Sr2 N1 Ba2 0.00(3) 5_645 5_645 ? W1 N1 N3 36.2(2) . . ? Sr3 N1 N3 151.0(3) 5_655 . ? Ba3 N1 N3 151.0(3) 5_655 . ? Ba3 N1 N3 106.6(3) . . ? Ba1 N1 N3 57.1(2) . . ? Sr2 N1 N3 97.3(3) 5_645 . ? Ba2 N1 N3 97.3(3) 5_645 . ? W1 N1 N4 35.9(2) . . ? Sr3 N1 N4 136.0(3) 5_655 . ? Ba3 N1 N4 136.0(3) 5_655 . ? Ba3 N1 N4 112.0(3) . . ? Ba1 N1 N4 98.6(3) . . ? Sr2 N1 N4 57.7(2) 5_645 . ? Ba2 N1 N4 57.7(2) 5_645 . ? N3 N1 N4 60.8(3) . . ? W1 N1 N2 35.3(2) . . ? Sr3 N1 N2 144.0(3) 5_655 . ? Ba3 N1 N2 144.0(3) 5_655 . ? Ba3 N1 N2 57.1(2) . . ? Ba1 N1 N2 116.4(3) . . ? Sr2 N1 N2 117.3(3) 5_645 . ? Ba2 N1 N2 117.3(3) 5_645 . ? N3 N1 N2 61.0(3) . . ? N4 N1 N2 60.8(3) . . ? W1 N1 Ba1 75.8(2) . 3_445 ? Sr3 N1 Ba1 95.9(2) 5_655 3_445 ? Ba3 N1 Ba1 95.9(2) 5_655 3_445 ? Ba3 N1 Ba1 75.46(18) . 3_445 ? Ba1 N1 Ba1 151.2(3) . 3_445 ? Sr2 N1 Ba1 70.76(16) 5_645 3_445 ? Ba2 N1 Ba1 70.76(16) 5_645 3_445 ? N3 N1 Ba1 111.4(3) . 3_445 ? N4 N1 Ba1 56.36(19) . 3_445 ? N2 N1 Ba1 66.6(2) . 3_445 ? W1 N2 Ba1 108.6(3) . 6 ? W1 N2 Sr2 141.8(4) . 7_665 ? Ba1 N2 Sr2 94.2(2) 6 7_665 ? W1 N2 Ba2 141.8(4) . 7_665 ? Ba1 N2 Ba2 94.2(2) 6 7_665 ? Sr2 N2 Ba2 0.00(3) 7_665 7_665 ? W1 N2 Ba3 90.4(3) . . ? Ba1 N2 Ba3 134.6(3) 6 . ? Sr2 N2 Ba3 94.8(2) 7_665 . ? Ba2 N2 Ba3 94.8(2) 7_665 . ? W1 N2 N1 35.2(2) . . ? Ba1 N2 N1 134.2(3) 6 . ? Sr2 N2 N1 131.5(3) 7_665 . ? Ba2 N2 N1 131.5(3) 7_665 . ? Ba3 N2 N1 55.4(2) . . ? W1 N2 N3 34.4(2) . . ? Ba1 N2 N3 77.0(2) 6 . ? Sr2 N2 N3 160.9(3) 7_665 . ? Ba2 N2 N3 160.9(3) 7_665 . ? Ba3 N2 N3 103.5(3) . . ? N1 N2 N3 58.8(3) . . ? W1 N2 N4 34.7(2) . . ? Ba1 N2 N4 109.6(3) 6 . ? Sr2 N2 N4 109.2(3) 7_665 . ? Ba2 N2 N4 109.2(3) 7_665 . ? Ba3 N2 N4 109.0(3) . . ? N1 N2 N4 59.3(2) . . ? N3 N2 N4 59.6(2) . . ? W1 N2 Sr3 79.5(3) . 7_655 ? Ba1 N2 Sr3 81.0(2) 6 7_655 ? Sr2 N2 Sr3 74.13(19) 7_665 7_655 ? Ba2 N2 Sr3 74.13(19) 7_665 7_655 ? Ba3 N2 Sr3 144.0(3) . 7_655 ? N1 N2 Sr3 106.8(3) . 7_655 ? N3 N2 Sr3 87.6(3) . 7_655 ? N4 N2 Sr3 47.81(18) . 7_655 ? W1 N2 Ba3 79.5(3) . 7_655 ? Ba1 N2 Ba3 81.0(2) 6 7_655 ? Sr2 N2 Ba3 74.13(19) 7_665 7_655 ? Ba2 N2 Ba3 74.13(19) 7_665 7_655 ? Ba3 N2 Ba3 144.0(3) . 7_655 ? N1 N2 Ba3 106.8(3) . 7_655 ? N3 N2 Ba3 87.6(3) . 7_655 ? N4 N2 Ba3 47.81(18) . 7_655 ? Sr3 N2 Ba3 0.00(4) 7_655 7_655 ? W1 N2 Sr2 77.5(2) . 4_654 ? Ba1 N2 Sr2 72.26(18) 6 4_654 ? Sr2 N2 Sr2 139.9(3) 7_665 4_654 ? Ba2 N2 Sr2 139.9(3) 7_665 4_654 ? Ba3 N2 Sr2 72.41(18) . 4_654 ? N1 N2 Sr2 72.2(2) . 4_654 ? N3 N2 Sr2 53.82(19) . 4_654 ? N4 N2 Sr2 110.9(3) . 4_654 ? Sr3 N2 Sr2 136.6(3) 7_655 4_654 ? Ba3 N2 Sr2 136.6(3) 7_655 4_654 ? W1 N3 Sr3 171.0(4) . 4_644 ? W1 N3 Ba3 171.0(4) . 4_644 ? Sr3 N3 Ba3 0.00(4) 4_644 4_644 ? W1 N3 Ba2 95.6(3) . . ? Sr3 N3 Ba2 90.9(2) 4_644 . ? Ba3 N3 Ba2 90.9(2) 4_644 . ? W1 N3 Ba1 93.2(3) . . ? Sr3 N3 Ba1 91.7(2) 4_644 . ? Ba3 N3 Ba1 91.7(2) 4_644 . ? Ba2 N3 Ba1 101.3(2) . . ? W1 N3 Sr2 92.5(3) . 4_654 ? Sr3 N3 Sr2 80.2(2) 4_644 4_654 ? Ba3 N3 Sr2 80.2(2) 4_644 4_654 ? Ba2 N3 Sr2 168.4(3) . 4_654 ? Ba1 N3 Sr2 86.5(2) . 4_654 ? W1 N3 Ba2 92.5(3) . 4_654 ? Sr3 N3 Ba2 80.2(2) 4_644 4_654 ? Ba3 N3 Ba2 80.2(2) 4_644 4_654 ? Ba2 N3 Ba2 168.4(3) . 4_654 ? Ba1 N3 Ba2 86.5(2) . 4_654 ? Sr2 N3 Ba2 0.00(3) 4_654 4_654 ? W1 N3 N1 36.3(2) . . ? Sr3 N3 N1 145.2(3) 4_644 . ? Ba3 N3 N1 145.2(3) 4_644 . ? Ba2 N3 N1 110.9(3) . . ? Ba1 N3 N1 58.5(2) . . ? Sr2 N3 N1 80.5(2) 4_654 . ? Ba2 N3 N1 80.5(2) 4_654 . ? W1 N3 N4 35.2(2) . . ? Sr3 N3 N4 150.8(3) 4_644 . ? Ba3 N3 N4 150.8(3) 4_644 . ? Ba2 N3 N4 60.4(2) . . ? Ba1 N3 N4 99.0(3) . . ? Sr2 N3 N4 127.3(3) 4_654 . ? Ba2 N3 N4 127.3(3) 4_654 . ? N1 N3 N4 60.0(3) . . ? W1 N3 N2 34.6(2) . . ? Sr3 N3 N2 136.6(3) 4_644 . ? Ba3 N3 N2 136.6(3) 4_644 . ? Ba2 N3 N2 112.4(3) . . ? Ba1 N3 N2 117.0(3) . . ? Sr2 N3 N2 70.6(2) 4_654 . ? Ba2 N3 N2 70.6(2) 4_654 . ? N1 N3 N2 60.2(3) . . ? N4 N3 N2 60.3(2) . . ? W1 N3 N2 117.8(3) . 6_655 ? Sr3 N3 N2 60.8(2) 4_644 6_655 ? Ba3 N3 N2 60.8(2) 4_644 6_655 ? Ba2 N3 N2 132.6(3) . 6_655 ? Ba1 N3 N2 48.14(17) . 6_655 ? Sr2 N3 N2 48.35(17) 4_654 6_655 ? Ba2 N3 N2 48.35(17) 4_654 6_655 ? N1 N3 N2 84.8(3) . 6_655 ? N4 N3 N2 142.8(3) . 6_655 ? N2 N3 N2 114.0(3) . 6_655 ? W1 N4 Sr3 100.0(3) . 7_655 ? W1 N4 Ba3 100.0(3) . 7_655 ? Sr3 N4 Ba3 0.00(5) 7_655 7_655 ? W1 N4 Sr2 92.5(3) . 5_645 ? Sr3 N4 Sr2 160.9(3) 7_655 5_645 ? Ba3 N4 Sr2 160.9(3) 7_655 5_645 ? W1 N4 Ba2 92.5(3) . 5_645 ? Sr3 N4 Ba2 160.9(3) 7_655 5_645 ? Ba3 N4 Ba2 160.9(3) 7_655 5_645 ? Sr2 N4 Ba2 0.00(3) 5_645 5_645 ? W1 N4 Ba2 88.4(3) . . ? Sr3 N4 Ba2 95.7(2) 7_655 . ? Ba3 N4 Ba2 95.7(2) 7_655 . ? Sr2 N4 Ba2 99.1(2) 5_645 . ? Ba2 N4 Ba2 99.1(2) 5_645 . ? W1 N4 N1 35.8(2) . . ? Sr3 N4 N1 128.6(3) 7_655 . ? Ba3 N4 N1 128.6(3) 7_655 . ? Sr2 N4 N1 58.7(2) 5_645 . ? Ba2 N4 N1 58.7(2) 5_645 . ? Ba2 N4 N1 104.4(3) . . ? W1 N4 N3 35.0(2) . . ? Sr3 N4 N3 101.6(3) 7_655 . ? Ba3 N4 N3 101.6(3) 7_655 . ? Sr2 N4 N3 96.9(3) 5_645 . ? Ba2 N4 N3 96.9(3) 5_645 . ? Ba2 N4 N3 53.4(2) . . ? N1 N4 N3 59.2(2) . . ? W1 N4 N2 34.6(2) . . ? Sr3 N4 N2 69.2(2) 7_655 . ? Ba3 N4 N2 69.2(2) 7_655 . ? Sr2 N4 N2 117.4(3) 5_645 . ? Ba2 N4 N2 117.4(3) 5_645 . ? Ba2 N4 N2 106.3(3) . . ? N1 N4 N2 59.9(2) . . ? N3 N4 N2 60.1(2) . . ? W1 N4 Ba1 86.4(3) . 3_445 ? Sr3 N4 Ba1 89.2(2) 7_655 3_445 ? Ba3 N4 Ba1 89.2(2) 7_655 3_445 ? Sr2 N4 Ba1 77.12(18) 5_645 3_445 ? Ba2 N4 Ba1 77.12(18) 5_645 3_445 ? Ba2 N4 Ba1 173.4(3) . 3_445 ? N1 N4 Ba1 69.1(2) . 3_445 ? N3 N4 Ba1 121.3(3) . 3_445 ? N2 N4 Ba1 71.3(2) . 3_445 ? W1 N4 Ba1 166.2(4) . 5_645 ? Sr3 N4 Ba1 82.7(2) 7_655 5_645 ? Ba3 N4 Ba1 82.7(2) 7_655 5_645 ? Sr2 N4 Ba1 88.6(2) 5_645 5_645 ? Ba2 N4 Ba1 88.6(2) 5_645 5_645 ? Ba2 N4 Ba1 77.85(19) . 5_645 ? N1 N4 Ba1 147.3(3) . 5_645 ? N3 N4 Ba1 131.2(3) . 5_645 ? N2 N4 Ba1 151.8(3) . 5_645 ? Ba1 N4 Ba1 107.3(2) 3_445 5_645 ? _diffrn_measured_fraction_theta_max 0.802 _diffrn_reflns_theta_full 28.77 _diffrn_measured_fraction_theta_full 0.802 _refine_diff_density_max 2.327 _refine_diff_density_min -2.375 _refine_diff_density_rms 0.406 #===END data_srbawn4 _database_code_CSD 188979 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridotungstate (VI) ; _chemical_name_common 'strontium barium nitridotungstate' _chemical_melting_point ? _chemical_formula_moiety 'Sr1.62 Ba1.38 W N4' _chemical_formula_sum 'Ba1.40 N4 Sr1.60 W' _chemical_formula_weight 571.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5850(10) _cell_length_b 9.8730(9) _cell_length_c 11.8530(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1238.7(2) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4964 _cell_measurement_theta_min 3.30 _cell_measurement_theta_max 28.53 _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 6.125 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1926.1 _exptl_absorpt_coefficient_mu 40.929 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.036 _exptl_absorpt_correction_T_max 0.083 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 11202 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 28.86 _reflns_number_total 1775 _reflns_number_gt 1369 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SIR97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0414P)^2^+3.5013P] 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 1527 _refine_ls_number_parameters 74 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0717 _refine_ls_wR_factor_gt 0.0700 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.002 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 W1 W -0.09819(3) -0.30148(3) 0.38646(2) 0.00581(11) Uani 1 1 d . . . Ba1 Ba -0.27173(4) -0.18755(5) 0.61709(4) 0.00915(13) Uani 1 1 d . . . Ba2 Ba 0.02979(5) -0.37145(6) 0.64508(5) 0.0083(2) Uani 0.378(8) 1 d P . . Sr2 Sr 0.02979(5) -0.37145(6) 0.64508(5) 0.0083(2) Uani 0.622(8) 1 d P . . Sr3 Sr -0.12455(6) 0.03176(7) 0.39632(6) 0.00702(17) Uani 1 1 d . . . N1 N -0.1571(6) -0.4328(7) 0.4880(5) 0.0082(12) Uani 1 1 d . . . N2 N 0.0060(6) -0.1827(7) 0.4680(6) 0.0108(13) Uani 1 1 d . . . N3 N -0.0004(6) -0.3835(7) 0.2727(6) 0.0122(14) Uani 1 1 d . . . N4 N -0.2314(6) -0.2037(7) 0.3255(5) 0.0107(14) 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 W1 0.00704(17) 0.00448(18) 0.00592(18) -0.00142(11) 0.00000(10) -0.00022(10) Ba1 0.0098(2) 0.0101(3) 0.0076(2) -0.00054(17) 0.00059(15) 0.00117(15) Ba2 0.0112(3) 0.0038(3) 0.0098(4) 0.0007(2) -0.0015(2) -0.00060(19) Sr2 0.0112(3) 0.0038(3) 0.0098(4) 0.0007(2) -0.0015(2) -0.00060(19) Sr3 0.0090(3) 0.0051(4) 0.0069(3) -0.0001(3) 0.0001(2) -0.0005(2) N1 0.009(3) 0.007(3) 0.008(3) 0.002(3) 0.001(2) -0.002(2) N2 0.016(3) 0.005(3) 0.012(3) 0.000(3) -0.003(3) 0.002(2) N3 0.014(3) 0.009(3) 0.013(3) -0.003(3) 0.001(3) 0.000(3) N4 0.010(3) 0.014(4) 0.007(3) -0.005(3) -0.003(2) 0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 N4 1.855(6) . ? W1 N1 1.876(6) . ? W1 N2 1.877(7) . ? W1 N3 1.883(7) . ? W1 Sr3 3.3039(8) . ? W1 Sr2 3.3304(7) 5_546 ? W1 Ba2 3.3304(7) 5_546 ? W1 Sr3 3.3671(8) 7 ? W1 Ba2 3.4219(7) . ? W1 Ba1 3.4576(6) 3_546 ? W1 Ba1 3.4803(6) . ? Ba1 N4 2.727(6) 8_556 ? Ba1 N3 2.839(7) 3_446 ? Ba1 N2 2.862(7) 3_446 ? Ba1 N1 3.039(6) 7_565 ? Ba1 N1 3.110(6) . ? Ba1 W1 3.4576(6) 3_446 ? Ba1 W1 3.6851(6) 8_556 ? Ba1 Ba2 3.6868(8) . ? Ba1 Sr3 3.7367(9) . ? Ba1 Ba2 3.7961(8) 3_446 ? Ba1 Sr2 3.7961(8) 3_446 ? Ba1 Sr3 3.8112(9) 2_455 ? Ba1 Ba2 3.9569(8) 6_557 ? Ba1 Sr2 3.9569(8) 6_557 ? Ba1 Sr3 3.9665(9) 7 ? Ba1 Sr2 4.1607(8) 7_565 ? Ba1 Ba2 4.1607(8) 7_565 ? Ba1 Sr3 4.4705(9) 5_556 ? Ba2 N3 2.627(7) 5_546 ? Ba2 N4 2.658(6) 3_546 ? Ba2 N1 2.783(6) . ? Ba2 N2 2.819(7) . ? Ba2 N1 2.836(6) 5_546 ? Ba2 N3 2.954(7) 8_556 ? Ba2 W1 3.3304(7) 5_546 ? Ba2 Sr3 3.5347(10) 5_556 ? Ba2 W1 3.5966(7) 8_556 ? Ba2 Sr3 3.7473(9) 8_556 ? Ba2 Ba1 3.7961(8) 3_546 ? Ba2 Ba1 3.9569(8) 6_657 ? Ba2 Sr3 4.0166(9) 3_546 ? Ba2 Ba1 4.1607(8) 7 ? Ba2 Sr2 4.3208(12) 5_546 ? Ba2 Ba2 4.3208(12) 5_546 ? Sr3 N2 2.526(7) 5_556 ? Sr3 N3 2.542(7) 4 ? Sr3 N1 2.578(6) 7_565 ? Sr3 N2 2.667(7) . ? Sr3 N4 2.718(7) . ? Sr3 N4 3.139(7) 7_565 ? Sr3 W1 3.3671(8) 7_565 ? Sr3 Sr2 3.5347(10) 5_556 ? Sr3 Ba2 3.5347(10) 5_556 ? Sr3 Sr3 3.6587(14) 5_556 ? Sr3 Ba2 3.7473(9) 8 ? Sr3 Sr2 3.7473(9) 8 ? Sr3 Ba1 3.8112(9) 2_454 ? Sr3 Ba1 3.9665(9) 7_565 ? Sr3 Ba2 4.0166(10) 3_446 ? Sr3 Sr2 4.0166(10) 3_446 ? Sr3 Ba1 4.4705(9) 5_556 ? N1 Sr3 2.578(6) 7 ? N1 Sr2 2.836(6) 5_546 ? N1 Ba2 2.836(6) 5_546 ? N1 Ba1 3.039(6) 7 ? N2 Sr3 2.526(7) 5_556 ? N2 Ba1 2.862(7) 3_546 ? N3 Sr3 2.542(7) 4_545 ? N3 Sr2 2.627(7) 5_546 ? N3 Ba2 2.627(7) 5_546 ? N3 Ba1 2.839(7) 3_546 ? N3 Ba2 2.954(7) 8 ? N3 Sr2 2.954(7) 8 ? N4 Sr2 2.658(6) 3_446 ? N4 Ba2 2.658(6) 3_446 ? N4 Ba1 2.727(6) 8 ? N4 Sr3 3.139(7) 7 ? 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 N4 W1 N1 110.9(3) . . ? N4 W1 N2 108.8(3) . . ? N1 W1 N2 107.3(3) . . ? N4 W1 N3 111.2(3) . . ? N1 W1 N3 110.2(3) . . ? N2 W1 N3 108.3(3) . . ? N4 W1 Sr3 55.4(2) . . ? N1 W1 Sr3 129.6(2) . . ? N2 W1 Sr3 53.8(2) . . ? N3 W1 Sr3 120.0(2) . . ? N4 W1 Sr2 128.8(2) . 5_546 ? N1 W1 Sr2 58.3(2) . 5_546 ? N2 W1 Sr2 122.4(2) . 5_546 ? N3 W1 Sr2 51.9(2) . 5_546 ? Sr3 W1 Sr2 171.065(19) . 5_546 ? N4 W1 Ba2 128.8(2) . 5_546 ? N1 W1 Ba2 58.3(2) . 5_546 ? N2 W1 Ba2 122.4(2) . 5_546 ? N3 W1 Ba2 51.9(2) . 5_546 ? Sr3 W1 Ba2 171.065(19) . 5_546 ? Sr2 W1 Ba2 0.00(3) 5_546 5_546 ? N4 W1 Sr3 66.8(2) . 7 ? N1 W1 Sr3 49.46(19) . 7 ? N2 W1 Sr3 143.1(2) . 7 ? N3 W1 Sr3 107.1(2) . 7 ? Sr3 W1 Sr3 114.336(15) . 7 ? Sr2 W1 Sr3 73.697(17) 5_546 7 ? Ba2 W1 Sr3 73.697(17) 5_546 7 ? N4 W1 Ba2 139.0(2) . . ? N1 W1 Ba2 54.35(19) . . ? N2 W1 Ba2 55.4(2) . . ? N3 W1 Ba2 109.7(2) . . ? Sr3 W1 Ba2 101.697(17) . . ? Sr2 W1 Ba2 79.557(17) 5_546 . ? Ba2 W1 Ba2 79.557(17) 5_546 . ? Sr3 W1 Ba2 102.429(18) 7 . ? N4 W1 Ba1 140.4(2) . 3_546 ? N1 W1 Ba1 108.57(19) . 3_546 ? N2 W1 Ba1 55.9(2) . 3_546 ? N3 W1 Ba1 55.1(2) . 3_546 ? Sr3 W1 Ba1 96.662(16) . 3_546 ? Sr2 W1 Ba1 75.580(14) 5_546 3_546 ? Ba2 W1 Ba1 75.580(14) 5_546 3_546 ? Sr3 W1 Ba1 148.895(18) 7 3_546 ? Ba2 W1 Ba1 66.978(13) . 3_546 ? N4 W1 Ba1 74.7(2) . . ? N1 W1 Ba1 62.9(2) . . ? N2 W1 Ba1 72.8(2) . . ? N3 W1 Ba1 172.6(2) . . ? Sr3 W1 Ba1 66.784(15) . . ? Sr2 W1 Ba1 121.083(16) 5_546 . ? Ba2 W1 Ba1 121.083(16) 5_546 . ? Sr3 W1 Ba1 70.775(16) 7 . ? Ba2 W1 Ba1 64.565(14) . . ? Ba1 W1 Ba1 123.173(11) 3_546 . ? N4 Ba1 N3 79.3(2) 8_556 3_446 ? N4 Ba1 N2 105.8(2) 8_556 3_446 ? N3 Ba1 N2 64.6(2) 3_446 3_446 ? N4 Ba1 N1 145.16(19) 8_556 7_565 ? N3 Ba1 N1 79.38(18) 3_446 7_565 ? N2 Ba1 N1 89.39(18) 3_446 7_565 ? N4 Ba1 N1 94.46(18) 8_556 . ? N3 Ba1 N1 138.70(18) 3_446 . ? N2 Ba1 N1 78.40(18) 3_446 . ? N1 Ba1 N1 119.6(2) 7_565 . ? N4 Ba1 W1 98.93(14) 8_556 3_446 ? N3 Ba1 W1 32.97(14) 3_446 3_446 ? N2 Ba1 W1 32.88(14) 3_446 3_446 ? N1 Ba1 W1 76.82(11) 7_565 3_446 ? N1 Ba1 W1 111.07(11) . 3_446 ? N4 Ba1 W1 120.10(14) 8_556 . ? N3 Ba1 W1 153.05(14) 3_446 . ? N2 Ba1 W1 90.72(14) 3_446 . ? N1 Ba1 W1 90.17(12) 7_565 . ? N1 Ba1 W1 32.46(11) . . ? W1 Ba1 W1 120.518(14) 3_446 . ? N4 Ba1 W1 29.03(14) 8_556 8_556 ? N3 Ba1 W1 91.93(14) 3_446 8_556 ? N2 Ba1 W1 134.56(14) 3_446 8_556 ? N1 Ba1 W1 125.74(12) 7_565 8_556 ? N1 Ba1 W1 102.05(11) . 8_556 ? W1 Ba1 W1 120.518(13) 3_446 8_556 ? W1 Ba1 W1 114.077(15) . 8_556 ? N4 Ba1 Ba2 65.73(14) 8_556 . ? N3 Ba1 Ba2 144.93(14) 3_446 . ? N2 Ba1 Ba2 121.52(14) 3_446 . ? N1 Ba1 Ba2 131.88(12) 7_565 . ? N1 Ba1 Ba2 47.41(11) . . ? W1 Ba1 Ba2 148.304(18) 3_446 . ? W1 Ba1 Ba2 56.950(13) . . ? W1 Ba1 Ba2 58.403(13) 8_556 . ? N4 Ba1 Sr3 142.86(14) 8_556 . ? N3 Ba1 Sr3 122.32(14) 3_446 . ? N2 Ba1 Sr3 110.82(14) 3_446 . ? N1 Ba1 Sr3 43.21(11) 7_565 . ? N1 Ba1 Sr3 86.79(11) . . ? W1 Ba1 Sr3 115.234(17) 3_446 . ? W1 Ba1 Sr3 54.350(15) . . ? W1 Ba1 Sr3 114.580(17) 8_556 . ? Ba2 Ba1 Sr3 89.282(18) . . ? N4 Ba1 Ba2 152.69(14) 8_556 3_446 ? N3 Ba1 Ba2 82.35(14) 3_446 3_446 ? N2 Ba1 Ba2 47.58(14) 3_446 3_446 ? N1 Ba1 Ba2 47.44(12) 7_565 3_446 ? N1 Ba1 Ba2 86.14(11) . 3_446 ? W1 Ba1 Ba2 56.061(12) 3_446 3_446 ? W1 Ba1 Ba2 72.464(14) . 3_446 ? W1 Ba1 Ba2 171.750(17) 8_556 3_446 ? Ba2 Ba1 Ba2 128.928(15) . 3_446 ? Sr3 Ba1 Ba2 64.441(16) . 3_446 ? N4 Ba1 Sr2 152.69(14) 8_556 3_446 ? N3 Ba1 Sr2 82.35(14) 3_446 3_446 ? N2 Ba1 Sr2 47.58(14) 3_446 3_446 ? N1 Ba1 Sr2 47.44(12) 7_565 3_446 ? N1 Ba1 Sr2 86.14(11) . 3_446 ? W1 Ba1 Sr2 56.061(12) 3_446 3_446 ? W1 Ba1 Sr2 72.464(14) . 3_446 ? W1 Ba1 Sr2 171.750(17) 8_556 3_446 ? Ba2 Ba1 Sr2 128.928(15) . 3_446 ? Sr3 Ba1 Sr2 64.441(16) . 3_446 ? Ba2 Ba1 Sr2 0.000(18) 3_446 3_446 ? N4 Ba1 Sr3 54.37(15) 8_556 2_455 ? N3 Ba1 Sr3 41.84(14) 3_446 2_455 ? N2 Ba1 Sr3 104.46(14) 3_446 2_455 ? N1 Ba1 Sr3 91.82(12) 7_565 2_455 ? N1 Ba1 Sr3 148.61(11) . 2_455 ? W1 Ba1 Sr3 74.650(14) 3_446 2_455 ? W1 Ba1 Sr3 164.709(18) . 2_455 ? W1 Ba1 Sr3 53.349(14) 8_556 2_455 ? Ba2 Ba1 Sr3 111.715(19) . 2_455 ? Sr3 Ba1 Sr3 119.630(15) . 2_455 ? Ba2 Ba1 Sr3 119.310(19) 3_446 2_455 ? Sr2 Ba1 Sr3 119.310(19) 3_446 2_455 ? N4 Ba1 Ba2 42.03(14) 8_556 6_557 ? N3 Ba1 Ba2 48.14(14) 3_446 6_557 ? N2 Ba1 Ba2 66.99(14) 3_446 6_557 ? N1 Ba1 Ba2 127.36(12) 7_565 6_557 ? N1 Ba1 Ba2 101.55(11) . 6_557 ? W1 Ba1 Ba2 57.563(12) 3_446 6_557 ? W1 Ba1 Ba2 133.752(17) . 6_557 ? W1 Ba1 Ba2 68.527(14) 8_556 6_557 ? Ba2 Ba1 Ba2 99.763(16) . 6_557 ? Sr3 Ba1 Ba2 170.453(19) . 6_557 ? Ba2 Ba1 Ba2 111.084(19) 3_446 6_557 ? Sr2 Ba1 Ba2 111.084(19) 3_446 6_557 ? Sr3 Ba1 Ba2 54.094(16) 2_455 6_557 ? N4 Ba1 Sr2 42.03(14) 8_556 6_557 ? N3 Ba1 Sr2 48.14(14) 3_446 6_557 ? N2 Ba1 Sr2 66.99(14) 3_446 6_557 ? N1 Ba1 Sr2 127.36(12) 7_565 6_557 ? N1 Ba1 Sr2 101.55(11) . 6_557 ? W1 Ba1 Sr2 57.563(12) 3_446 6_557 ? W1 Ba1 Sr2 133.752(17) . 6_557 ? W1 Ba1 Sr2 68.527(14) 8_556 6_557 ? Ba2 Ba1 Sr2 99.763(16) . 6_557 ? Sr3 Ba1 Sr2 170.453(19) . 6_557 ? Ba2 Ba1 Sr2 111.084(19) 3_446 6_557 ? Sr2 Ba1 Sr2 111.084(19) 3_446 6_557 ? Sr3 Ba1 Sr2 54.094(16) 2_455 6_557 ? Ba2 Ba1 Sr2 0.00(2) 6_557 6_557 ? N4 Ba1 Sr3 111.46(14) 8_556 7 ? N3 Ba1 Sr3 103.89(14) 3_446 7 ? N2 Ba1 Sr3 39.41(14) 3_446 7 ? N1 Ba1 Sr3 100.23(12) 7_565 7 ? N1 Ba1 Sr3 40.50(11) . 7 ? W1 Ba1 Sr3 72.148(14) 3_446 7 ? W1 Ba1 Sr3 53.279(13) . 7 ? W1 Ba1 Sr3 133.554(18) 8_556 7 ? Ba2 Ba1 Sr3 87.416(17) . 7 ? Sr3 Ba1 Sr3 93.34(2) . 7 ? Ba2 Ba1 Sr3 54.122(15) 3_446 7 ? Sr2 Ba1 Sr3 54.122(15) 3_446 7 ? Sr3 Ba1 Sr3 140.82(2) 2_455 7 ? Ba2 Ba1 Sr3 90.140(18) 6_557 7 ? Sr2 Ba1 Sr3 90.140(18) 6_557 7 ? N4 Ba1 Sr2 109.02(15) 8_556 7_565 ? N3 Ba1 Sr2 38.57(14) 3_446 7_565 ? N2 Ba1 Sr2 79.87(14) 3_446 7_565 ? N1 Ba1 Sr2 41.97(12) 7_565 7_565 ? N1 Ba1 Sr2 151.55(11) . 7_565 ? W1 Ba1 Sr2 50.826(12) 3_446 7_565 ? W1 Ba1 Sr2 130.659(16) . 7_565 ? W1 Ba1 Sr2 106.273(15) 8_556 7_565 ? Ba2 Ba1 Sr2 158.519(19) . 7_565 ? Sr3 Ba1 Sr2 83.967(17) . 7_565 ? Ba2 Ba1 Sr2 65.595(17) 3_446 7_565 ? Sr2 Ba1 Sr2 65.595(17) 3_446 7_565 ? Sr3 Ba1 Sr2 55.869(15) 2_455 7_565 ? Ba2 Ba1 Sr2 86.490(12) 6_557 7_565 ? Sr2 Ba1 Sr2 86.490(12) 6_557 7_565 ? Sr3 Ba1 Sr2 113.262(17) 7 7_565 ? N4 Ba1 Ba2 109.02(15) 8_556 7_565 ? N3 Ba1 Ba2 38.57(14) 3_446 7_565 ? N2 Ba1 Ba2 79.87(14) 3_446 7_565 ? N1 Ba1 Ba2 41.97(12) 7_565 7_565 ? N1 Ba1 Ba2 151.55(11) . 7_565 ? W1 Ba1 Ba2 50.826(12) 3_446 7_565 ? W1 Ba1 Ba2 130.659(16) . 7_565 ? W1 Ba1 Ba2 106.273(15) 8_556 7_565 ? Ba2 Ba1 Ba2 158.519(19) . 7_565 ? Sr3 Ba1 Ba2 83.967(17) . 7_565 ? Ba2 Ba1 Ba2 65.595(17) 3_446 7_565 ? Sr2 Ba1 Ba2 65.595(17) 3_446 7_565 ? Sr3 Ba1 Ba2 55.869(15) 2_455 7_565 ? Ba2 Ba1 Ba2 86.490(12) 6_557 7_565 ? Sr2 Ba1 Ba2 86.490(12) 6_557 7_565 ? Sr3 Ba1 Ba2 113.262(17) 7 7_565 ? Sr2 Ba1 Ba2 0.00(2) 7_565 7_565 ? N4 Ba1 Sr3 91.19(14) 8_556 5_556 ? N3 Ba1 Sr3 137.01(14) 3_446 5_556 ? N2 Ba1 Sr3 155.88(14) 3_446 5_556 ? N1 Ba1 Sr3 85.98(12) 7_565 5_556 ? N1 Ba1 Sr3 83.36(11) . 5_556 ? W1 Ba1 Sr3 161.458(17) 3_446 5_556 ? W1 Ba1 Sr3 65.673(13) . 5_556 ? W1 Ba1 Sr3 64.737(12) 8_556 5_556 ? Ba2 Ba1 Sr3 50.238(15) . 5_556 ? Sr3 Ba1 Sr3 52.015(18) . 5_556 ? Ba2 Ba1 Sr3 115.938(17) 3_446 5_556 ? Sr2 Ba1 Sr3 115.938(17) 3_446 5_556 ? Sr3 Ba1 Sr3 99.342(17) 2_455 5_556 ? Ba2 Ba1 Sr3 132.953(17) 6_557 5_556 ? Sr2 Ba1 Sr3 132.953(17) 6_557 5_556 ? Sr3 Ba1 Sr3 118.466(16) 7 5_556 ? Sr2 Ba1 Sr3 111.146(17) 7_565 5_556 ? Ba2 Ba1 Sr3 111.146(17) 7_565 5_556 ? N3 Ba2 N4 108.7(2) 5_546 3_546 ? N3 Ba2 N1 87.9(2) 5_546 . ? N4 Ba2 N1 145.57(19) 3_546 . ? N3 Ba2 N2 151.0(2) 5_546 . ? N4 Ba2 N2 89.9(2) 3_546 . ? N1 Ba2 N2 65.31(19) . . ? N3 Ba2 N1 68.59(19) 5_546 5_546 ? N4 Ba2 N1 79.12(19) 3_546 5_546 ? N1 Ba2 N1 79.47(19) . 5_546 ? N2 Ba2 N1 94.51(19) . 5_546 ? N3 Ba2 N3 125.59(4) 5_546 8_556 ? N4 Ba2 N3 78.33(19) 3_546 8_556 ? N1 Ba2 N3 116.81(19) . 8_556 ? N2 Ba2 N3 79.0(2) . 8_556 ? N1 Ba2 N3 156.51(18) 5_546 8_556 ? N3 Ba2 W1 34.34(15) 5_546 5_546 ? N4 Ba2 W1 94.51(15) 3_546 5_546 ? N1 Ba2 W1 82.44(14) . 5_546 ? N2 Ba2 W1 125.23(14) . 5_546 ? N1 Ba2 W1 34.25(12) 5_546 5_546 ? N3 Ba2 W1 155.12(14) 8_556 5_546 ? N3 Ba2 W1 118.13(15) 5_546 . ? N4 Ba2 W1 115.97(15) 3_546 . ? N1 Ba2 W1 33.22(13) . . ? N2 Ba2 W1 33.27(14) . . ? N1 Ba2 W1 80.05(13) 5_546 . ? N3 Ba2 W1 104.12(13) 8_556 . ? W1 Ba2 W1 100.443(17) 5_546 . ? N3 Ba2 Sr3 163.53(15) 5_546 5_556 ? N4 Ba2 Sr3 58.90(15) 3_546 5_556 ? N1 Ba2 Sr3 108.38(13) . 5_556 ? N2 Ba2 Sr3 45.14(14) . 5_556 ? N1 Ba2 Sr3 115.75(13) 5_546 5_556 ? N3 Ba2 Sr3 45.04(13) 8_556 5_556 ? W1 Ba2 Sr3 147.42(2) 5_546 5_556 ? W1 Ba2 Sr3 78.254(18) . 5_556 ? N3 Ba2 W1 95.60(15) 5_546 8_556 ? N4 Ba2 W1 96.96(14) 3_546 8_556 ? N1 Ba2 W1 111.57(13) . 8_556 ? N2 Ba2 W1 104.18(14) . 8_556 ? N1 Ba2 W1 160.94(13) 5_546 8_556 ? N3 Ba2 W1 31.50(13) 8_556 8_556 ? W1 Ba2 W1 129.156(19) 5_546 8_556 ? W1 Ba2 W1 117.885(18) . 8_556 ? Sr3 Ba2 W1 76.522(17) 5_556 8_556 ? N3 Ba2 Ba1 112.62(15) 5_546 . ? N4 Ba2 Ba1 134.25(15) 3_546 . ? N1 Ba2 Ba1 55.37(13) . . ? N2 Ba2 Ba1 61.97(14) . . ? N1 Ba2 Ba1 134.19(13) 5_546 . ? N3 Ba2 Ba1 62.14(13) 8_556 . ? W1 Ba2 Ba1 130.965(19) 5_546 . ? W1 Ba2 Ba1 58.485(13) . . ? Sr3 Ba2 Ba1 76.462(18) 5_556 . ? W1 Ba2 Ba1 60.775(13) 8_556 . ? N3 Ba2 Sr3 42.66(15) 5_546 8_556 ? N4 Ba2 Sr3 115.35(15) 3_546 8_556 ? N1 Ba2 Sr3 97.45(12) . 8_556 ? N2 Ba2 Sr3 146.33(14) . 8_556 ? N1 Ba2 Sr3 111.19(13) 5_546 8_556 ? N3 Ba2 Sr3 84.59(13) 8_556 8_556 ? W1 Ba2 Sr3 76.964(17) 5_546 8_556 ? W1 Ba2 Sr3 128.65(2) . 8_556 ? Sr3 Ba2 Sr3 129.40(2) 5_556 8_556 ? W1 Ba2 Sr3 53.425(16) 8_556 8_556 ? Ba1 Ba2 Sr3 84.383(18) . 8_556 ? N3 Ba2 Ba1 120.70(15) 5_546 3_546 ? N4 Ba2 Ba1 62.50(14) 3_546 3_546 ? N1 Ba2 Ba1 83.07(12) . 3_546 ? N2 Ba2 Ba1 48.56(14) . 3_546 ? N1 Ba2 Ba1 52.12(12) 5_546 3_546 ? N3 Ba2 Ba1 110.39(13) 8_556 3_546 ? W1 Ba2 Ba1 86.363(16) 5_546 3_546 ? W1 Ba2 Ba1 56.960(14) . 3_546 ? Sr3 Ba2 Ba1 65.399(17) 5_556 3_546 ? W1 Ba2 Ba1 141.890(19) 8_556 3_546 ? Ba1 Ba2 Ba1 109.263(16) . 3_546 ? Sr3 Ba2 Ba1 163.07(2) 8_556 3_546 ? N3 Ba2 Ba1 102.78(15) 5_546 6_657 ? N4 Ba2 Ba1 43.38(14) 3_546 6_657 ? N1 Ba2 Ba1 162.51(14) . 6_657 ? N2 Ba2 Ba1 105.95(14) . 6_657 ? N1 Ba2 Ba1 117.18(12) 5_546 6_657 ? N3 Ba2 Ba1 45.71(13) 8_556 6_657 ? W1 Ba2 Ba1 114.168(18) 5_546 6_657 ? W1 Ba2 Ba1 139.094(19) . 6_657 ? Sr3 Ba2 Ba1 60.849(16) 5_556 6_657 ? W1 Ba2 Ba1 54.229(13) 8_556 6_657 ? Ba1 Ba2 Ba1 107.324(18) . 6_657 ? Sr3 Ba2 Ba1 81.901(18) 8_556 6_657 ? Ba1 Ba2 Ba1 102.646(17) 3_546 6_657 ? N3 Ba2 Sr3 77.89(15) 5_546 3_546 ? N4 Ba2 Sr3 42.23(14) 3_546 3_546 ? N1 Ba2 Sr3 118.69(13) . 3_546 ? N2 Ba2 Sr3 104.53(14) . 3_546 ? N1 Ba2 Sr3 39.69(12) 5_546 3_546 ? N3 Ba2 Sr3 119.80(13) 8_556 3_546 ? W1 Ba2 Sr3 53.570(14) 5_546 3_546 ? W1 Ba2 Sr3 109.312(19) . 3_546 ? Sr3 Ba2 Sr3 95.648(17) 5_556 3_546 ? W1 Ba2 Sr3 128.85(2) 8_556 3_546 ? Ba1 Ba2 Sr3 166.32(2) . 3_546 ? Sr3 Ba2 Sr3 109.13(2) 8_556 3_546 ? Ba1 Ba2 Sr3 57.063(15) 3_546 3_546 ? Ba1 Ba2 Sr3 77.536(17) 6_657 3_546 ? N3 Ba2 Ba1 42.36(15) 5_546 7 ? N4 Ba2 Ba1 147.60(15) 3_546 7 ? N1 Ba2 Ba1 46.90(13) . 7 ? N2 Ba2 Ba1 112.20(14) . 7 ? N1 Ba2 Ba1 75.90(12) 5_546 7 ? N3 Ba2 Ba1 127.51(13) 8_556 7 ? W1 Ba2 Ba1 53.594(12) 5_546 7 ? W1 Ba2 Ba1 79.636(14) . 7 ? Sr3 Ba2 Ba1 152.49(2) 5_556 7 ? W1 Ba2 Ba1 99.917(16) 8_556 7 ? Ba1 Ba2 Ba1 78.106(13) . 7 ? Sr3 Ba2 Ba1 57.339(15) 8_556 7 ? Ba1 Ba2 Ba1 114.405(17) 3_546 7 ? Ba1 Ba2 Ba1 138.552(17) 6_657 7 ? Sr3 Ba2 Ba1 107.021(19) 3_546 7 ? N3 Ba2 Sr2 74.75(15) 5_546 5_546 ? N4 Ba2 Sr2 114.04(14) 3_546 5_546 ? N1 Ba2 Sr2 40.18(13) . 5_546 ? N2 Ba2 Sr2 77.44(14) . 5_546 ? N1 Ba2 Sr2 39.29(12) 5_546 5_546 ? N3 Ba2 Sr2 153.18(14) 8_556 5_546 ? W1 Ba2 Sr2 51.153(13) 5_546 5_546 ? W1 Ba2 Sr2 49.290(14) . 5_546 ? Sr3 Ba2 Sr2 119.23(3) 5_556 5_546 ? W1 Ba2 Sr2 148.99(2) 8_556 5_546 ? Ba1 Ba2 Sr2 95.24(2) . 5_546 ? Sr3 Ba2 Sr2 108.71(2) 8_556 5_546 ? Ba1 Ba2 Sr2 61.271(17) 3_546 5_546 ? Ba1 Ba2 Sr2 156.08(2) 6_657 5_546 ? Sr3 Ba2 Sr2 78.708(19) 3_546 5_546 ? Ba1 Ba2 Sr2 53.135(14) 7 5_546 ? N3 Ba2 Ba2 74.75(15) 5_546 5_546 ? N4 Ba2 Ba2 114.04(14) 3_546 5_546 ? N1 Ba2 Ba2 40.18(13) . 5_546 ? N2 Ba2 Ba2 77.44(14) . 5_546 ? N1 Ba2 Ba2 39.29(12) 5_546 5_546 ? N3 Ba2 Ba2 153.18(14) 8_556 5_546 ? W1 Ba2 Ba2 51.153(13) 5_546 5_546 ? W1 Ba2 Ba2 49.290(14) . 5_546 ? Sr3 Ba2 Ba2 119.23(3) 5_556 5_546 ? W1 Ba2 Ba2 148.99(2) 8_556 5_546 ? Ba1 Ba2 Ba2 95.24(2) . 5_546 ? Sr3 Ba2 Ba2 108.71(2) 8_556 5_546 ? Ba1 Ba2 Ba2 61.271(17) 3_546 5_546 ? Ba1 Ba2 Ba2 156.08(2) 6_657 5_546 ? Sr3 Ba2 Ba2 78.708(19) 3_546 5_546 ? Ba1 Ba2 Ba2 53.135(14) 7 5_546 ? Sr2 Ba2 Ba2 0.000(12) 5_546 5_546 ? N2 Sr3 N3 92.8(2) 5_556 4 ? N2 Sr3 N1 95.5(2) 5_556 7_565 ? N3 Sr3 N1 138.9(2) 4 7_565 ? N2 Sr3 N2 90.5(2) 5_556 . ? N3 Sr3 N2 104.0(2) 4 . ? N1 Sr3 N2 116.0(2) 7_565 . ? N2 Sr3 N4 155.2(2) 5_556 . ? N3 Sr3 N4 104.7(2) 4 . ? N1 Sr3 N4 82.7(2) 7_565 . ? N2 Sr3 N4 68.6(2) . . ? N2 Sr3 N4 85.47(19) 5_556 7_565 ? N3 Sr3 N4 76.59(19) 4 7_565 ? N1 Sr3 N4 64.18(18) 7_565 7_565 ? N2 Sr3 N4 175.92(19) . 7_565 ? N4 Sr3 N4 115.26(12) . 7_565 ? N2 Sr3 W1 124.61(15) 5_556 . ? N3 Sr3 W1 104.83(15) 4 . ? N1 Sr3 W1 103.05(15) 7_565 . ? N2 Sr3 W1 34.61(15) . . ? N4 Sr3 W1 34.16(14) . . ? N4 Sr3 W1 149.33(12) 7_565 . ? N2 Sr3 W1 99.59(15) 5_556 7_565 ? N3 Sr3 W1 105.38(15) 4 7_565 ? N1 Sr3 W1 33.58(14) 7_565 7_565 ? N2 Sr3 W1 148.30(15) . 7_565 ? N4 Sr3 W1 92.57(14) . 7_565 ? N4 Sr3 W1 32.90(12) 7_565 7_565 ? W1 Sr3 W1 124.01(2) . 7_565 ? N2 Sr3 Sr2 52.26(15) 5_556 5_556 ? N3 Sr3 Sr2 55.29(16) 4 5_556 ? N1 Sr3 Sr2 100.61(15) 7_565 5_556 ? N2 Sr3 Sr2 130.57(15) . 5_556 ? N4 Sr3 Sr2 152.45(14) . 5_556 ? N4 Sr3 Sr2 46.47(12) 7_565 5_556 ? W1 Sr3 Sr2 156.34(2) . 5_556 ? W1 Sr3 Sr2 77.208(19) 7_565 5_556 ? N2 Sr3 Ba2 52.26(15) 5_556 5_556 ? N3 Sr3 Ba2 55.29(16) 4 5_556 ? N1 Sr3 Ba2 100.61(15) 7_565 5_556 ? N2 Sr3 Ba2 130.57(15) . 5_556 ? N4 Sr3 Ba2 152.45(14) . 5_556 ? N4 Sr3 Ba2 46.47(12) 7_565 5_556 ? W1 Sr3 Ba2 156.34(2) . 5_556 ? W1 Sr3 Ba2 77.208(19) 7_565 5_556 ? Sr2 Sr3 Ba2 0.00(2) 5_556 5_556 ? N2 Sr3 Sr3 46.80(15) 5_556 5_556 ? N3 Sr3 Sr3 102.17(16) 4 5_556 ? N1 Sr3 Sr3 112.71(14) 7_565 5_556 ? N2 Sr3 Sr3 43.67(15) . 5_556 ? N4 Sr3 Sr3 111.15(14) . 5_556 ? N4 Sr3 Sr3 132.26(12) 7_565 5_556 ? W1 Sr3 Sr3 78.01(2) . 5_556 ? W1 Sr3 Sr3 137.33(3) 7_565 5_556 ? Sr2 Sr3 Sr3 92.95(3) 5_556 5_556 ? Ba2 Sr3 Sr3 92.95(3) 5_556 5_556 ? N2 Sr3 Ba1 95.91(16) 5_556 . ? N3 Sr3 Ba1 163.64(16) 4 . ? N1 Sr3 Ba1 53.81(14) 7_565 . ? N2 Sr3 Ba1 62.17(15) . . ? N4 Sr3 Ba1 63.09(14) . . ? N4 Sr3 Ba1 117.84(12) 7_565 . ? W1 Sr3 Ba1 58.867(15) . . ? W1 Sr3 Ba1 86.805(18) 7_565 . ? Sr2 Sr3 Ba1 139.93(2) 5_556 . ? Ba2 Sr3 Ba1 139.93(2) 5_556 . ? Sr3 Sr3 Ba1 74.38(2) 5_556 . ? N2 Sr3 Ba2 122.59(16) 5_556 8 ? N3 Sr3 Ba2 44.44(15) 4 8 ? N1 Sr3 Ba2 141.56(14) 7_565 8 ? N2 Sr3 Ba2 72.05(15) . 8 ? N4 Sr3 Ba2 64.82(14) . 8 ? N4 Sr3 Ba2 110.52(12) 7_565 8 ? W1 Sr3 Ba2 60.952(16) . 8 ? W1 Sr3 Ba2 123.98(2) 7_565 8 ? Sr2 Sr3 Ba2 99.597(19) 5_556 8 ? Ba2 Sr3 Ba2 99.597(19) 5_556 8 ? Sr3 Sr3 Ba2 98.47(3) 5_556 8 ? Ba1 Sr3 Ba2 119.57(2) . 8 ? N2 Sr3 Sr2 122.59(16) 5_556 8 ? N3 Sr3 Sr2 44.44(15) 4 8 ? N1 Sr3 Sr2 141.56(14) 7_565 8 ? N2 Sr3 Sr2 72.05(15) . 8 ? N4 Sr3 Sr2 64.82(14) . 8 ? N4 Sr3 Sr2 110.52(12) 7_565 8 ? W1 Sr3 Sr2 60.952(16) . 8 ? W1 Sr3 Sr2 123.98(2) 7_565 8 ? Sr2 Sr3 Sr2 99.597(19) 5_556 8 ? Ba2 Sr3 Sr2 99.597(19) 5_556 8 ? Sr3 Sr3 Sr2 98.47(3) 5_556 8 ? Ba1 Sr3 Sr2 119.57(2) . 8 ? Ba2 Sr3 Sr2 0.00(2) 8 8 ? N2 Sr3 Ba1 117.26(16) 5_556 2_454 ? N3 Sr3 Ba1 48.14(15) 4 2_454 ? N1 Sr3 Ba1 93.05(13) 7_565 2_454 ? N2 Sr3 Ba1 138.25(15) . 2_454 ? N4 Sr3 Ba1 87.53(14) . 2_454 ? N4 Sr3 Ba1 44.91(12) 7_565 2_454 ? W1 Sr3 Ba1 113.30(2) . 2_454 ? W1 Sr3 Ba1 61.407(14) 7_565 2_454 ? Sr2 Sr3 Ba1 65.057(17) 5_556 2_454 ? Ba2 Sr3 Ba1 65.057(17) 5_556 2_454 ? Sr3 Sr3 Ba1 149.33(3) 5_556 2_454 ? Ba1 Sr3 Ba1 136.21(2) . 2_454 ? Ba2 Sr3 Ba1 66.791(17) 8 2_454 ? Sr2 Sr3 Ba1 66.791(17) 8 2_454 ? N2 Sr3 Ba1 46.00(15) 5_556 7_565 ? N3 Sr3 Ba1 115.72(16) 4 7_565 ? N1 Sr3 Ba1 51.60(15) 7_565 7_565 ? N2 Sr3 Ba1 119.21(15) . 7_565 ? N4 Sr3 Ba1 133.33(14) . 7_565 ? N4 Sr3 Ba1 57.37(12) 7_565 7_565 ? W1 Sr3 Ba1 137.94(2) . 7_565 ? W1 Sr3 Ba1 55.945(14) 7_565 7_565 ? Sr2 Sr3 Ba1 60.478(17) 5_556 7_565 ? Ba2 Sr3 Ba1 60.478(17) 5_556 7_565 ? Sr3 Sr3 Ba1 82.88(2) 5_556 7_565 ? Ba1 Sr3 Ba1 80.063(17) . 7_565 ? Ba2 Sr3 Ba1 160.06(2) 8 7_565 ? Sr2 Sr3 Ba1 160.06(2) 8 7_565 ? Ba1 Sr3 Ba1 102.193(18) 2_454 7_565 ? N2 Sr3 Ba2 139.70(16) 5_556 3_446 ? N3 Sr3 Ba2 120.49(16) 4 3_446 ? N1 Sr3 Ba2 44.63(14) 7_565 3_446 ? N2 Sr3 Ba2 101.42(15) . 3_446 ? N4 Sr3 Ba2 41.08(14) . 3_446 ? N4 Sr3 Ba2 81.53(12) 7_565 3_446 ? W1 Sr3 Ba2 71.349(17) . 3_446 ? W1 Sr3 Ba2 52.733(14) 7_565 3_446 ? Sr2 Sr3 Ba2 127.98(2) 5_556 3_446 ? Ba2 Sr3 Ba2 127.98(2) 5_556 3_446 ? Sr3 Sr3 Ba2 132.14(3) 5_556 3_446 ? Ba1 Sr3 Ba2 58.496(15) . 3_446 ? Ba2 Sr3 Ba2 97.68(2) 8 3_446 ? Sr2 Sr3 Ba2 97.68(2) 8 3_446 ? Ba1 Sr3 Ba2 77.908(17) 2_454 3_446 ? Ba1 Sr3 Ba2 95.956(18) 7_565 3_446 ? N2 Sr3 Sr2 139.70(16) 5_556 3_446 ? N3 Sr3 Sr2 120.49(16) 4 3_446 ? N1 Sr3 Sr2 44.63(14) 7_565 3_446 ? N2 Sr3 Sr2 101.42(15) . 3_446 ? N4 Sr3 Sr2 41.08(14) . 3_446 ? N4 Sr3 Sr2 81.53(12) 7_565 3_446 ? W1 Sr3 Sr2 71.349(17) . 3_446 ? W1 Sr3 Sr2 52.733(14) 7_565 3_446 ? Sr2 Sr3 Sr2 127.98(2) 5_556 3_446 ? Ba2 Sr3 Sr2 127.98(2) 5_556 3_446 ? Sr3 Sr3 Sr2 132.14(3) 5_556 3_446 ? Ba1 Sr3 Sr2 58.496(15) . 3_446 ? Ba2 Sr3 Sr2 97.68(2) 8 3_446 ? Sr2 Sr3 Sr2 97.68(2) 8 3_446 ? Ba1 Sr3 Sr2 77.908(17) 2_454 3_446 ? Ba1 Sr3 Sr2 95.956(18) 7_565 3_446 ? Ba2 Sr3 Sr2 0.00(2) 3_446 3_446 ? N2 Sr3 Ba1 49.74(16) 5_556 5_556 ? N3 Sr3 Ba1 50.99(16) 4 5_556 ? N1 Sr3 Ba1 144.05(15) 7_565 5_556 ? N2 Sr3 Ba1 78.36(15) . 5_556 ? N4 Sr3 Ba1 132.35(14) . 5_556 ? N4 Sr3 Ba1 99.21(12) 7_565 5_556 ? W1 Sr3 Ba1 105.196(18) . 5_556 ? W1 Sr3 Ba1 130.42(2) 7_565 5_556 ? Sr2 Sr3 Ba1 53.299(14) 5_556 5_556 ? Ba2 Sr3 Ba1 53.299(14) 5_556 5_556 ? Sr3 Sr3 Ba1 53.608(19) 5_556 5_556 ? Ba1 Sr3 Ba1 127.985(18) . 5_556 ? Ba2 Sr3 Ba1 73.024(16) 8 5_556 ? Sr2 Sr3 Ba1 73.024(16) 8 5_556 ? Ba1 Sr3 Ba1 95.771(17) 2_454 5_556 ? Ba1 Sr3 Ba1 92.453(16) 7_565 5_556 ? Ba2 Sr3 Ba1 170.38(2) 3_446 5_556 ? Sr2 Sr3 Ba1 170.38(2) 3_446 5_556 ? W1 N1 Sr3 97.0(2) . 7 ? W1 N1 Ba2 92.4(2) . . ? Sr3 N1 Ba2 161.6(3) 7 . ? W1 N1 Sr2 87.5(2) . 5_546 ? Sr3 N1 Sr2 95.7(2) 7 5_546 ? Ba2 N1 Sr2 100.53(19) . 5_546 ? W1 N1 Ba2 87.5(2) . 5_546 ? Sr3 N1 Ba2 95.7(2) 7 5_546 ? Ba2 N1 Ba2 100.53(19) . 5_546 ? Sr2 N1 Ba2 0.00(3) 5_546 5_546 ? W1 N1 Ba1 167.8(3) . 7 ? Sr3 N1 Ba1 82.98(17) 7 7 ? Ba2 N1 Ba1 91.13(17) . 7 ? Sr2 N1 Ba1 80.43(17) 5_546 7 ? Ba2 N1 Ba1 80.43(17) 5_546 7 ? W1 N1 Ba1 84.7(2) . . ? Sr3 N1 Ba1 87.90(18) 7 . ? Ba2 N1 Ba1 77.23(16) . . ? Sr2 N1 Ba1 171.7(2) 5_546 . ? Ba2 N1 Ba1 171.7(2) 5_546 . ? Ba1 N1 Ba1 107.46(18) 7 . ? W1 N2 Sr3 171.0(4) . 5_556 ? W1 N2 Sr3 91.6(3) . . ? Sr3 N2 Sr3 89.5(2) 5_556 . ? W1 N2 Ba2 91.3(3) . . ? Sr3 N2 Ba2 82.6(2) 5_556 . ? Sr3 N2 Ba2 143.9(3) . . ? W1 N2 Ba1 91.3(3) . 3_546 ? Sr3 N2 Ba1 94.6(2) 5_556 3_546 ? Sr3 N2 Ba1 132.0(3) . 3_546 ? Ba2 N2 Ba1 83.86(18) . 3_546 ? W1 N3 Sr3 172.7(4) . 4_545 ? W1 N3 Sr2 93.7(3) . 5_546 ? Sr3 N3 Sr2 92.9(2) 4_545 5_546 ? W1 N3 Ba2 93.7(3) . 5_546 ? Sr3 N3 Ba2 92.9(2) 4_545 5_546 ? Sr2 N3 Ba2 0.000(10) 5_546 5_546 ? W1 N3 Ba1 91.9(3) . 3_546 ? Sr3 N3 Ba1 90.0(2) 4_545 3_546 ? Sr2 N3 Ba1 99.1(2) 5_546 3_546 ? Ba2 N3 Ba1 99.1(2) 5_546 3_546 ? W1 N3 Ba2 93.4(3) . 8 ? Sr3 N3 Ba2 79.66(19) 4_545 8 ? Sr2 N3 Ba2 171.0(3) 5_546 8 ? Ba2 N3 Ba2 171.0(3) 5_546 8 ? Ba1 N3 Ba2 86.15(18) 3_546 8 ? W1 N3 Sr2 93.4(3) . 8 ? Sr3 N3 Sr2 79.66(19) 4_545 8 ? Sr2 N3 Sr2 171.0(3) 5_546 8 ? Ba2 N3 Sr2 171.0(3) 5_546 8 ? Ba1 N3 Sr2 86.15(18) 3_546 8 ? Ba2 N3 Sr2 0.00(3) 8 8 ? W1 N4 Sr2 144.8(3) . 3_446 ? W1 N4 Ba2 144.8(3) . 3_446 ? Sr2 N4 Ba2 0.00(3) 3_446 3_446 ? W1 N4 Sr3 90.5(2) . . ? Sr2 N4 Sr3 96.7(2) 3_446 . ? Ba2 N4 Sr3 96.7(2) 3_446 . ? W1 N4 Ba1 105.5(3) . 8 ? Sr2 N4 Ba1 94.6(2) 3_446 8 ? Ba2 N4 Ba1 94.6(2) 3_446 8 ? Sr3 N4 Ba1 133.0(3) . 8 ? W1 N4 Sr3 80.3(2) . 7 ? Sr2 N4 Sr3 74.63(16) 3_446 7 ? Ba2 N4 Sr3 74.63(16) 3_446 7 ? Sr3 N4 Sr3 146.2(2) . 7 ? Ba1 N4 Sr3 80.72(17) 8 7 ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 28.86 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 1.320 _refine_diff_density_min -2.513 _refine_diff_density_rms 0.385 #===END data_sr3bawn _database_code_CSD 188980 _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri (strontium/barium) nitridotungstate (VI) ; _chemical_name_common 'strontium barium nitridotungstate' _chemical_melting_point ? _chemical_formula_moiety 'Sr2.27 Ba0.73 W N4' _chemical_formula_sum 'Ba0.73 N4 Sr2.27 W' _chemical_formula_weight 539.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.506(3) _cell_length_b 9.750(3) _cell_length_c 11.682(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1196.6(6) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 611 _cell_measurement_theta_min 3.34 _cell_measurement_theta_max 27.58 _exptl_crystal_description 'block' _exptl_crystal_colour 'red/brown' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.986 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1833 _exptl_absorpt_coefficient_mu 43.909 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.017 _exptl_absorpt_correction_T_max 0.064 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ???? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method 'omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 6323 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_av_sigmaI/netI 0.0673 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 28.81 _reflns_number_total 1676 _reflns_number_gt 998 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART V5.054' _computing_cell_refinement 'Bruker SAINT V6.02' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Sir97 (Giacovazzo, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS 4.1 (Dowty, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1440 _refine_ls_number_parameters 75 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0628 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0940 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 0.772 _refine_ls_restrained_S_all 0.766 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.002 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W 0.40064(5) -0.30534(6) -0.11247(4) 0.00884(17) Uani 1 d . . . Ba1 Ba 0.72535(8) -0.31276(10) -0.11746(7) 0.0137(3) Uani 0.682(11) d P . . Sr1 Sr 0.72535(8) -0.31276(10) -0.11746(7) 0.0137(3) Uani 0.318(11) d P . . Ba2 Ba 0.47013(10) -0.63019(13) -0.14377(10) 0.0110(4) Uani 0.057(12) d P . . Sr2 Sr 0.47013(10) -0.63019(13) -0.14377(10) 0.0110(4) Uani 0.943(12) d P . . Sr3 Sr 0.37489(11) 0.03004(13) -0.10310(11) 0.0114(3) Uani 1 d . . . N5 N 0.5064(10) -0.1879(12) -0.0321(9) 0.012(2) Uani 1 d U . . N6 N 0.2629(11) -0.2091(13) -0.1728(9) 0.018(3) Uani 1 d U . . N7 N 0.4990(10) -0.3867(12) -0.2272(9) 0.012(2) Uani 1 d U . . N9 N 0.3441(10) -0.4370(13) -0.0077(9) 0.015(2) Uani 1 d U . . 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 W1 0.0108(3) 0.0074(3) 0.0083(3) -0.0008(2) -0.00035(17) 0.00020(19) Ba1 0.0184(5) 0.0137(6) 0.0090(5) 0.0010(4) -0.0021(3) -0.0038(3) Sr1 0.0184(5) 0.0137(6) 0.0090(5) 0.0010(4) -0.0021(3) -0.0038(3) Ba2 0.0139(6) 0.0093(7) 0.0099(7) 0.0004(5) -0.0003(4) 0.0000(4) Sr2 0.0139(6) 0.0093(7) 0.0099(7) 0.0004(5) -0.0003(4) 0.0000(4) Sr3 0.0135(6) 0.0094(7) 0.0111(6) -0.0006(5) 0.0001(4) 0.0002(4) N5 0.013(3) 0.011(3) 0.013(3) -0.0002(19) 0.0003(18) -0.0004(19) N6 0.018(3) 0.018(3) 0.017(3) -0.0010(19) -0.0010(19) -0.0006(19) N7 0.013(3) 0.011(3) 0.011(3) -0.0005(19) -0.0012(18) 0.0010(19) N9 0.016(3) 0.015(3) 0.014(3) 0.0009(19) -0.0007(18) -0.0008(19) _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 W1 N5 1.851(11) . ? W1 N6 1.864(12) . ? W1 N9 1.871(11) . ? W1 N7 1.869(11) . ? W1 Ba2 3.2709(17) . ? W1 Sr3 3.2829(17) . ? W1 Sr3 3.3118(15) 7_655 ? W1 Sr2 3.3465(14) 5_645 ? W1 Ba2 3.3465(14) 5_645 ? W1 Ba1 3.4127(14) . ? Ba1 N6 2.680(11) 6_655 ? Ba1 N5 2.787(11) . ? Ba1 N7 2.796(10) . ? Ba1 N9 2.936(12) 5_645 ? Ba1 N9 3.102(12) 3_545 ? Ba1 N6 3.420(11) 3_545 ? Ba1 N5 3.431(11) 3_545 ? Ba1 W1 3.4542(12) 3_545 ? Ba1 N7 3.476(10) 6_655 ? Ba1 W1 3.6539(12) 6_655 ? Ba1 Ba2 3.6740(17) 7_765 ? Ba2 N7 2.584(11) . ? Ba2 N6 2.588(11) 7_655 ? Ba2 N9 2.714(10) 5_645 ? Ba2 N5 2.725(11) 5_645 ? Ba2 N9 2.798(11) . ? Ba2 N7 2.938(11) 4_644 ? Ba2 W1 3.3465(14) 5_645 ? Ba2 Sr3 3.493(2) 1_545 ? Ba2 W1 3.5872(14) 4_644 ? Ba2 N6 3.613(11) 4_644 ? Ba2 Ba1 3.6740(17) 7_755 ? Sr3 N7 2.519(11) 4_654 ? Sr3 N5 2.534(11) 5_655 ? Sr3 N9 2.577(10) 7_665 ? Sr3 N5 2.667(12) . ? Sr3 N6 2.736(12) . ? Sr3 N6 3.038(12) 7_665 ? Sr3 W1 3.3118(15) 7_665 ? Sr3 Sr2 3.493(2) 1_565 ? Sr3 Ba2 3.493(2) 1_565 ? Sr3 Sr3 3.613(2) 5_655 ? Sr3 Ba1 3.6870(17) 3_445 ? N5 Sr3 2.534(11) 5_655 ? N5 Sr2 2.725(11) 5_645 ? N5 Ba2 2.725(11) 5_645 ? N5 N9 2.981(16) . ? N5 N7 2.993(16) . ? N5 N6 3.048(15) . ? N5 Sr1 3.431(11) 3_445 ? N5 Ba1 3.431(11) 3_445 ? N6 Sr2 2.588(11) 7_665 ? N6 Ba2 2.588(11) 7_665 ? N6 Sr1 2.680(11) 6 ? N6 Ba1 2.680(11) 6 ? N6 Sr3 3.038(12) 7_655 ? N6 N9 3.064(17) . ? N6 N7 3.092(16) . ? N6 Sr1 3.420(11) 3_445 ? N6 Ba1 3.420(11) 3_445 ? N7 Sr3 2.519(11) 4_644 ? N7 Sr2 2.938(11) 4_654 ? N7 Ba2 2.938(11) 4_654 ? N7 N9 3.077(15) . ? N7 N6 3.471(16) 6_655 ? N9 Sr3 2.577(10) 7_655 ? N9 Sr2 2.714(10) 5_645 ? N9 Ba2 2.714(10) 5_645 ? N9 Sr1 2.936(12) 5_645 ? N9 Ba1 2.936(12) 5_645 ? N9 Sr1 3.102(12) 3_445 ? 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 N5 W1 N6 110.3(5) . . ? N5 W1 N9 106.4(5) . . ? N6 W1 N9 110.3(5) . . ? N5 W1 N7 107.1(5) . . ? N6 W1 N7 111.8(5) . . ? N9 W1 N7 110.7(5) . . ? N5 W1 Ba2 121.4(4) . . ? N6 W1 Ba2 128.2(4) . . ? N9 W1 Ba2 58.6(4) . . ? N7 W1 Ba2 52.1(3) . . ? N5 W1 Sr3 54.3(4) . . ? N6 W1 Sr3 56.4(4) . . ? N9 W1 Sr3 129.4(4) . . ? N7 W1 Sr3 119.5(3) . . ? Ba2 W1 Sr3 170.62(3) . . ? N5 W1 Sr3 143.9(3) . 7_655 ? N6 W1 Sr3 65.0(4) . 7_655 ? N9 W1 Sr3 50.8(3) . 7_655 ? N7 W1 Sr3 107.5(3) . 7_655 ? Ba2 W1 Sr3 74.30(3) . 7_655 ? Sr3 W1 Sr3 114.18(3) . 7_655 ? N5 W1 Sr2 54.5(4) . 5_645 ? N6 W1 Sr2 138.4(3) . 5_645 ? N9 W1 Sr2 54.2(3) . 5_645 ? N7 W1 Sr2 109.7(3) . 5_645 ? Ba2 W1 Sr2 80.07(4) . 5_645 ? Sr3 W1 Sr2 100.99(3) . 5_645 ? Sr3 W1 Sr2 103.53(3) 7_655 5_645 ? N5 W1 Ba2 54.5(4) . 5_645 ? N6 W1 Ba2 138.4(3) . 5_645 ? N9 W1 Ba2 54.2(3) . 5_645 ? N7 W1 Ba2 109.7(3) . 5_645 ? Ba2 W1 Ba2 80.07(4) . 5_645 ? Sr3 W1 Ba2 100.99(3) . 5_645 ? Sr3 W1 Ba2 103.53(3) 7_655 5_645 ? Sr2 W1 Ba2 0.00(6) 5_645 5_645 ? N5 W1 Ba1 54.7(3) . . ? N6 W1 Ba1 141.3(4) . . ? N9 W1 Ba1 108.3(3) . . ? N7 W1 Ba1 55.0(3) . . ? Ba2 W1 Ba1 75.79(3) . . ? Sr3 W1 Ba1 95.97(3) . . ? Sr3 W1 Ba1 149.77(3) 7_655 . ? Sr2 W1 Ba1 66.78(3) 5_645 . ? Ba2 W1 Ba1 66.78(3) 5_645 . ? N6 Ba1 N5 106.5(3) 6_655 . ? N6 Ba1 N7 78.7(3) 6_655 . ? N5 Ba1 N7 64.8(3) . . ? N6 Ba1 N9 143.6(3) 6_655 5_645 ? N5 Ba1 N9 88.8(3) . 5_645 ? N7 Ba1 N9 78.6(3) . 5_645 ? N6 Ba1 N9 94.3(3) 6_655 3_545 ? N5 Ba1 N9 79.7(3) . 3_545 ? N7 Ba1 N9 139.5(3) . 3_545 ? N9 Ba1 N9 121.2(3) 5_645 3_545 ? N6 Ba1 W1 98.9(2) 6_655 . ? N5 Ba1 W1 32.8(2) . . ? N7 Ba1 W1 33.2(2) . . ? N9 Ba1 W1 76.2(2) 5_645 . ? N9 Ba1 W1 112.17(19) 3_545 . ? N6 Ba1 N6 150.0(2) 6_655 3_545 ? N5 Ba1 N6 73.3(3) . 3_545 ? N7 Ba1 N6 124.6(3) . 3_545 ? N9 Ba1 N6 65.6(3) 5_645 3_545 ? N9 Ba1 N6 55.8(3) 3_545 3_545 ? W1 Ba1 N6 95.56(19) . 3_545 ? N6 Ba1 N5 109.8(3) 6_655 3_545 ? N5 Ba1 N5 121.82(8) . 3_545 ? N7 Ba1 N5 165.0(3) . 3_545 ? N9 Ba1 N5 87.8(3) 5_645 3_545 ? N9 Ba1 N5 54.0(3) 3_545 3_545 ? W1 Ba1 N5 148.38(18) . 3_545 ? N6 Ba1 N5 52.8(3) 3_545 3_545 ? N6 Ba1 W1 120.4(3) 6_655 3_545 ? N5 Ba1 W1 90.9(2) . 3_545 ? N7 Ba1 W1 153.6(2) . 3_545 ? N9 Ba1 W1 91.3(2) 5_645 3_545 ? N9 Ba1 W1 32.6(2) 3_545 3_545 ? W1 Ba1 W1 120.84(3) . 3_545 ? N6 Ba1 W1 31.45(19) 3_545 3_545 ? N5 Ba1 W1 31.19(19) 3_545 3_545 ? N6 Ba1 N7 58.6(3) 6_655 6_655 ? N5 Ba1 N7 163.8(3) . 6_655 ? N7 Ba1 N7 114.24(16) . 6_655 ? N9 Ba1 N7 107.0(3) 5_645 6_655 ? N9 Ba1 N7 94.4(3) 3_545 6_655 ? W1 Ba1 N7 147.16(18) . 6_655 ? N6 Ba1 N7 115.8(3) 3_545 6_655 ? N5 Ba1 N7 63.5(3) 3_545 6_655 ? W1 Ba1 N7 91.96(18) 3_545 6_655 ? N6 Ba1 W1 29.4(3) 6_655 6_655 ? N5 Ba1 W1 135.7(2) . 6_655 ? N7 Ba1 W1 92.2(2) . 6_655 ? N9 Ba1 W1 124.9(2) 5_645 6_655 ? N9 Ba1 W1 100.87(19) 3_545 6_655 ? W1 Ba1 W1 121.21(3) . 6_655 ? N6 Ba1 W1 142.82(19) 3_545 6_655 ? N5 Ba1 W1 90.34(18) 3_545 6_655 ? W1 Ba1 W1 113.34(3) 3_545 6_655 ? N7 Ba1 W1 30.27(18) 6_655 6_655 ? N6 Ba1 Ba2 67.2(2) 6_655 7_765 ? N5 Ba1 Ba2 122.5(2) . 7_765 ? N7 Ba1 Ba2 145.8(2) . 7_765 ? N9 Ba1 Ba2 131.3(2) 5_645 7_765 ? N9 Ba1 Ba2 46.28(19) 3_545 7_765 ? W1 Ba1 Ba2 149.50(4) . 7_765 ? N6 Ba1 Ba2 87.28(19) 3_545 7_765 ? N5 Ba1 Ba2 44.95(19) 3_545 7_765 ? W1 Ba1 Ba2 55.90(3) 3_545 7_765 ? N7 Ba1 Ba2 48.43(18) 6_655 7_765 ? W1 Ba1 Ba2 58.62(3) 6_655 7_765 ? N7 Ba2 N6 109.5(4) . 7_655 ? N7 Ba2 N9 86.5(3) . 5_645 ? N6 Ba2 N9 146.8(3) 7_655 5_645 ? N7 Ba2 N5 150.6(3) . 5_645 ? N6 Ba2 N5 89.5(3) 7_655 5_645 ? N9 Ba2 N5 66.5(3) 5_645 5_645 ? N7 Ba2 N9 69.6(3) . . ? N6 Ba2 N9 80.0(3) 7_655 . ? N9 Ba2 N9 78.9(3) 5_645 . ? N5 Ba2 N9 93.0(3) 5_645 . ? N7 Ba2 N7 125.14(6) . 4_644 ? N6 Ba2 N7 77.5(3) 7_655 4_644 ? N9 Ba2 N7 117.4(3) 5_645 4_644 ? N5 Ba2 N7 79.8(3) 5_645 4_644 ? N9 Ba2 N7 156.5(3) . 4_644 ? N7 Ba2 W1 34.8(2) . . ? N6 Ba2 W1 95.2(3) 7_655 . ? N9 Ba2 W1 81.6(3) 5_645 . ? N5 Ba2 W1 124.5(2) 5_645 . ? N9 Ba2 W1 34.8(2) . . ? N7 Ba2 W1 155.0(2) 4_644 . ? N7 Ba2 W1 117.5(2) . 5_645 ? N6 Ba2 W1 116.4(3) 7_655 5_645 ? N9 Ba2 W1 34.0(2) 5_645 5_645 ? N5 Ba2 W1 33.6(2) 5_645 5_645 ? N9 Ba2 W1 79.1(2) . 5_645 ? N7 Ba2 W1 104.7(2) 4_644 5_645 ? W1 Ba2 W1 99.93(4) . 5_645 ? N7 Ba2 Sr3 163.0(2) . 1_545 ? N6 Ba2 Sr3 57.7(3) 7_655 1_545 ? N9 Ba2 Sr3 110.2(3) 5_645 1_545 ? N5 Ba2 Sr3 46.1(2) 5_645 1_545 ? N9 Ba2 Sr3 115.2(2) . 1_545 ? N7 Ba2 Sr3 45.1(2) 4_644 1_545 ? W1 Ba2 Sr3 147.06(4) . 1_545 ? W1 Ba2 Sr3 79.42(4) 5_645 1_545 ? N7 Ba2 W1 95.4(2) . 4_644 ? N6 Ba2 W1 96.5(3) 7_655 4_644 ? N9 Ba2 W1 111.1(2) 5_645 4_644 ? N5 Ba2 W1 104.7(2) 5_645 4_644 ? N9 Ba2 W1 161.9(2) . 4_644 ? N7 Ba2 W1 31.3(2) 4_644 4_644 ? W1 Ba2 W1 129.36(4) . 4_644 ? W1 Ba2 W1 117.85(4) 5_645 4_644 ? Sr3 Ba2 W1 76.40(4) 1_545 4_644 ? N7 Ba2 N6 83.1(3) . 4_644 ? N6 Ba2 N6 126.4(3) 7_655 4_644 ? N9 Ba2 N6 83.1(3) 5_645 4_644 ? N5 Ba2 N6 103.8(3) 5_645 4_644 ? N9 Ba2 N6 148.0(3) . 4_644 ? N7 Ba2 N6 55.2(3) 4_644 4_644 ? W1 Ba2 N6 116.5(2) . 4_644 ? W1 Ba2 N6 100.11(18) 5_645 4_644 ? Sr3 Ba2 N6 95.8(2) 1_545 4_644 ? W1 Ba2 N6 30.00(19) 4_644 4_644 ? N7 Ba2 Ba1 112.0(2) . 7_755 ? N6 Ba2 Ba1 133.7(3) 7_655 7_755 ? N9 Ba2 Ba1 55.7(2) 5_645 7_755 ? N5 Ba2 Ba1 62.8(2) 5_645 7_755 ? N9 Ba2 Ba1 133.7(2) . 7_755 ? N7 Ba2 Ba1 62.3(2) 4_644 7_755 ? W1 Ba2 Ba1 130.86(4) . 7_755 ? W1 Ba2 Ba1 58.73(2) 5_645 7_755 ? Sr3 Ba2 Ba1 77.21(4) 1_545 7_755 ? W1 Ba2 Ba1 60.41(3) 4_644 7_755 ? N6 Ba2 Ba1 43.14(18) 4_644 7_755 ? N7 Sr3 N5 92.1(4) 4_654 5_655 ? N7 Sr3 N9 140.3(3) 4_654 7_665 ? N5 Sr3 N9 95.4(3) 5_655 7_665 ? N7 Sr3 N5 103.2(3) 4_654 . ? N5 Sr3 N5 92.0(4) 5_655 . ? N9 Sr3 N5 115.3(3) 7_665 . ? N7 Sr3 N6 105.5(3) 4_654 . ? N5 Sr3 N6 156.2(4) 5_655 . ? N9 Sr3 N6 81.4(4) 7_665 . ? N5 Sr3 N6 68.7(3) . . ? N7 Sr3 N6 76.7(3) 4_654 7_665 ? N5 Sr3 N6 83.9(3) 5_655 7_665 ? N9 Sr3 N6 65.5(3) 7_665 7_665 ? N5 Sr3 N6 175.9(3) . 7_665 ? N6 Sr3 N6 115.4(2) . 7_665 ? N7 Sr3 W1 104.6(3) 4_654 . ? N5 Sr3 W1 125.8(3) 5_655 . ? N9 Sr3 W1 102.3(3) 7_665 . ? N5 Sr3 W1 34.3(2) . . ? N6 Sr3 W1 34.6(2) . . ? N6 Sr3 W1 149.8(2) 7_665 . ? N7 Sr3 W1 106.1(2) 4_654 7_665 ? N5 Sr3 W1 99.0(3) 5_655 7_665 ? N9 Sr3 W1 34.2(3) 7_665 7_665 ? N5 Sr3 W1 148.1(2) . 7_665 ? N6 Sr3 W1 91.6(2) . 7_665 ? N6 Sr3 W1 33.8(2) 7_665 7_665 ? W1 Sr3 W1 123.62(4) . 7_665 ? N7 Sr3 Sr2 55.7(3) 4_654 1_565 ? N5 Sr3 Sr2 50.8(3) 5_655 1_565 ? N9 Sr3 Sr2 101.3(3) 7_665 1_565 ? N5 Sr3 Sr2 130.5(2) . 1_565 ? N6 Sr3 Sr2 153.0(2) . 1_565 ? N6 Sr3 Sr2 46.0(2) 7_665 1_565 ? W1 Sr3 Sr2 156.42(4) . 1_565 ? W1 Sr3 Sr2 77.66(4) 7_665 1_565 ? N7 Sr3 Ba2 55.7(3) 4_654 1_565 ? N5 Sr3 Ba2 50.8(3) 5_655 1_565 ? N9 Sr3 Ba2 101.3(3) 7_665 1_565 ? N5 Sr3 Ba2 130.5(2) . 1_565 ? N6 Sr3 Ba2 153.0(2) . 1_565 ? N6 Sr3 Ba2 46.0(2) 7_665 1_565 ? W1 Sr3 Ba2 156.42(4) . 1_565 ? W1 Sr3 Ba2 77.66(4) 7_665 1_565 ? Sr2 Sr3 Ba2 0.00(5) 1_565 1_565 ? N7 Sr3 Sr3 101.2(2) 4_654 5_655 ? N5 Sr3 Sr3 47.5(3) 5_655 5_655 ? N9 Sr3 Sr3 112.4(2) 7_665 5_655 ? N5 Sr3 Sr3 44.5(2) . 5_655 ? N6 Sr3 Sr3 111.9(3) . 5_655 ? N6 Sr3 Sr3 131.4(2) 7_665 5_655 ? W1 Sr3 Sr3 78.51(4) . 5_655 ? W1 Sr3 Sr3 137.44(6) 7_665 5_655 ? Sr2 Sr3 Sr3 92.06(5) 1_565 5_655 ? Ba2 Sr3 Sr3 92.06(5) 1_565 5_655 ? N7 Sr3 Ba1 163.6(3) 4_654 3_445 ? N5 Sr3 Ba1 97.1(3) 5_655 3_445 ? N9 Sr3 Ba1 52.3(3) 7_665 3_445 ? N5 Sr3 Ba1 63.0(2) . 3_445 ? N6 Sr3 Ba1 62.3(2) . 3_445 ? N6 Sr3 Ba1 117.7(2) 7_665 3_445 ? W1 Sr3 Ba1 59.08(3) . 3_445 ? W1 Sr3 Ba1 85.94(4) 7_665 3_445 ? Sr2 Sr3 Ba1 139.64(4) 1_565 3_445 ? Ba2 Sr3 Ba1 139.64(4) 1_565 3_445 ? Sr3 Sr3 Ba1 75.58(5) 5_655 3_445 ? W1 N5 Sr3 170.9(6) . 5_655 ? W1 N5 Sr3 91.4(4) . . ? Sr3 N5 Sr3 88.0(4) 5_655 . ? W1 N5 Sr2 92.0(4) . 5_645 ? Sr3 N5 Sr2 83.2(3) 5_655 5_645 ? Sr3 N5 Sr2 143.1(4) . 5_645 ? W1 N5 Ba2 92.0(4) . 5_645 ? Sr3 N5 Ba2 83.2(3) 5_655 5_645 ? Sr3 N5 Ba2 143.1(4) . 5_645 ? Sr2 N5 Ba2 0.00(7) 5_645 5_645 ? W1 N5 Ba1 92.5(4) . . ? Sr3 N5 Ba1 94.7(3) 5_655 . ? Sr3 N5 Ba1 131.6(4) . . ? Sr2 N5 Ba1 84.9(3) 5_645 . ? Ba2 N5 Ba1 84.9(3) 5_645 . ? W1 N5 N9 37.0(3) . . ? Sr3 N5 N9 135.8(5) 5_655 . ? Sr3 N5 N9 112.5(4) . . ? Sr2 N5 N9 56.6(3) 5_645 . ? Ba2 N5 N9 56.6(3) 5_645 . ? Ba1 N5 N9 98.7(4) . . ? W1 N5 N7 36.6(3) . . ? Sr3 N5 N7 151.8(5) 5_655 . ? Sr3 N5 N7 105.4(4) . . ? Sr2 N5 N7 98.9(4) 5_645 . ? Ba2 N5 N7 98.9(4) 5_645 . ? Ba1 N5 N7 57.7(3) . . ? N9 N5 N7 62.0(4) . . ? W1 N5 N6 35.0(3) . . ? Sr3 N5 N6 142.2(5) 5_655 . ? Sr3 N5 N6 56.7(3) . . ? Sr2 N5 N6 116.0(4) 5_645 . ? Ba2 N5 N6 116.0(4) 5_645 . ? Ba1 N5 N6 118.1(4) . . ? N9 N5 N6 61.1(4) . . ? N7 N5 N6 61.6(4) . . ? W1 N5 Sr1 75.1(3) . 3_445 ? Sr3 N5 Sr1 96.0(3) 5_655 3_445 ? Sr3 N5 Sr1 73.2(2) . 3_445 ? Sr2 N5 Sr1 72.2(2) 5_645 3_445 ? Ba2 N5 Sr1 72.2(2) 5_645 3_445 ? Ba1 N5 Sr1 153.3(4) . 3_445 ? N9 N5 Sr1 57.3(3) . 3_445 ? N7 N5 Sr1 111.5(4) . 3_445 ? N6 N5 Sr1 63.4(3) . 3_445 ? W1 N5 Ba1 75.1(3) . 3_445 ? Sr3 N5 Ba1 96.0(3) 5_655 3_445 ? Sr3 N5 Ba1 73.2(2) . 3_445 ? Sr2 N5 Ba1 72.2(2) 5_645 3_445 ? Ba2 N5 Ba1 72.2(2) 5_645 3_445 ? Ba1 N5 Ba1 153.3(4) . 3_445 ? N9 N5 Ba1 57.3(3) . 3_445 ? N7 N5 Ba1 111.5(4) . 3_445 ? N6 N5 Ba1 63.4(3) . 3_445 ? Sr1 N5 Ba1 0.00(4) 3_445 3_445 ? W1 N6 Sr2 146.6(6) . 7_665 ? W1 N6 Ba2 146.6(6) . 7_665 ? Sr2 N6 Ba2 0.00(8) 7_665 7_665 ? W1 N6 Sr1 105.7(5) . 6 ? Sr2 N6 Sr1 95.3(4) 7_665 6 ? Ba2 N6 Sr1 95.3(4) 7_665 6 ? W1 N6 Ba1 105.7(5) . 6 ? Sr2 N6 Ba1 95.3(4) 7_665 6 ? Ba2 N6 Ba1 95.3(4) 7_665 6 ? Sr1 N6 Ba1 0.00(6) 6 6 ? W1 N6 Sr3 89.0(4) . . ? Sr2 N6 Sr3 96.6(4) 7_665 . ? Ba2 N6 Sr3 96.6(4) 7_665 . ? Sr1 N6 Sr3 131.1(5) 6 . ? Ba1 N6 Sr3 131.1(5) 6 . ? W1 N6 Sr3 81.2(4) . 7_655 ? Sr2 N6 Sr3 76.3(3) 7_665 7_655 ? Ba2 N6 Sr3 76.3(3) 7_665 7_655 ? Sr1 N6 Sr3 81.9(3) 6 7_655 ? Ba1 N6 Sr3 81.9(3) 6 7_655 ? Sr3 N6 Sr3 147.0(4) . 7_655 ? W1 N6 N5 34.7(3) . . ? Sr2 N6 N5 134.7(5) 7_665 . ? Ba2 N6 N5 134.7(5) 7_665 . ? Sr1 N6 N5 129.9(5) 6 . ? Ba1 N6 N5 129.9(5) 6 . ? Sr3 N6 N5 54.6(3) . . ? Sr3 N6 N5 108.2(4) 7_655 . ? W1 N6 N9 34.9(3) . . ? Sr2 N6 N9 113.3(4) 7_665 . ? Ba2 N6 N9 113.3(4) 7_665 . ? Sr1 N6 N9 110.1(5) 6 . ? Ba1 N6 N9 110.1(5) 6 . ? Sr3 N6 N9 108.1(4) . . ? Sr3 N6 N9 50.0(3) 7_655 . ? N5 N6 N9 58.4(4) . . ? W1 N6 N7 34.1(3) . . ? Sr2 N6 N7 162.2(5) 7_665 . ? Ba2 N6 N7 162.2(5) 7_665 . ? Sr1 N6 N7 73.7(3) 6 . ? Ba1 N6 N7 73.7(3) 6 . ? Sr3 N6 N7 101.2(4) . . ? Sr3 N6 N7 88.2(4) 7_655 . ? N5 N6 N7 58.3(4) . . ? N9 N6 N7 60.0(4) . . ? W1 N6 Sr1 75.3(3) . 3_445 ? Sr2 N6 Sr1 75.1(3) 7_665 3_445 ? Ba2 N6 Sr1 75.1(3) 7_665 3_445 ? Sr1 N6 Sr1 155.9(5) 6 3_445 ? Ba1 N6 Sr1 155.9(5) 6 3_445 ? Sr3 N6 Sr1 72.6(3) . 3_445 ? Sr3 N6 Sr1 74.4(2) 7_655 3_445 ? N5 N6 Sr1 63.8(3) . 3_445 ? N9 N6 Sr1 56.8(3) . 3_445 ? N7 N6 Sr1 109.3(4) . 3_445 ? W1 N6 Ba1 75.3(3) . 3_445 ? Sr2 N6 Ba1 75.1(3) 7_665 3_445 ? Ba2 N6 Ba1 75.1(3) 7_665 3_445 ? Sr1 N6 Ba1 155.9(5) 6 3_445 ? Ba1 N6 Ba1 155.9(5) 6 3_445 ? Sr3 N6 Ba1 72.6(3) . 3_445 ? Sr3 N6 Ba1 74.4(2) 7_655 3_445 ? N5 N6 Ba1 63.8(3) . 3_445 ? N9 N6 Ba1 56.8(3) . 3_445 ? N7 N6 Ba1 109.3(4) . 3_445 ? Sr1 N6 Ba1 0.00(5) 3_445 3_445 ? W1 N7 Sr3 172.7(6) . 4_644 ? W1 N7 Ba2 93.1(4) . . ? Sr3 N7 Ba2 93.6(4) 4_644 . ? W1 N7 Ba1 91.8(4) . . ? Sr3 N7 Ba1 89.8(3) 4_644 . ? Ba2 N7 Ba1 99.4(3) . . ? W1 N7 Sr2 93.9(4) . 4_654 ? Sr3 N7 Sr2 79.2(3) 4_644 4_654 ? Ba2 N7 Sr2 171.3(5) . 4_654 ? Ba1 N7 Sr2 85.5(3) . 4_654 ? W1 N7 Ba2 93.9(4) . 4_654 ? Sr3 N7 Ba2 79.2(3) 4_644 4_654 ? Ba2 N7 Ba2 171.3(5) . 4_654 ? Ba1 N7 Ba2 85.5(3) . 4_654 ? Sr2 N7 Ba2 0.00(6) 4_654 4_654 ? W1 N7 N5 36.2(3) . . ? Sr3 N7 N5 142.6(5) 4_644 . ? Ba2 N7 N5 108.1(4) . . ? Ba1 N7 N5 57.4(3) . . ? Sr2 N7 N5 80.6(4) 4_654 . ? Ba2 N7 N5 80.6(4) 4_654 . ? W1 N7 N9 34.7(3) . . ? Sr3 N7 N9 152.0(5) 4_644 . ? Ba2 N7 N9 58.5(3) . . ? Ba1 N7 N9 96.2(4) . . ? Sr2 N7 N9 128.4(4) 4_654 . ? Ba2 N7 N9 128.4(4) 4_654 . ? N5 N7 N9 58.8(4) . . ? W1 N7 N6 34.0(3) . . ? Sr3 N7 N6 139.8(5) 4_644 . ? Ba2 N7 N6 110.1(4) . . ? Ba1 N7 N6 116.3(4) . . ? Sr2 N7 N6 73.6(3) 4_654 . ? Ba2 N7 N6 73.6(3) 4_654 . ? N5 N7 N6 60.1(4) . . ? N9 N7 N6 59.6(4) . . ? W1 N7 N6 118.1(5) . 6_655 ? Sr3 N7 N6 58.4(3) 4_644 6_655 ? Ba2 N7 N6 132.8(4) . 6_655 ? Ba1 N7 N6 49.2(2) . 6_655 ? Sr2 N7 N6 46.7(3) 4_654 6_655 ? Ba2 N7 N6 46.7(3) 4_654 6_655 ? N5 N7 N6 85.0(4) . 6_655 ? N9 N7 N6 141.5(5) . 6_655 ? N6 N7 N6 115.5(5) . 6_655 ? W1 N9 Sr3 94.9(4) . 7_655 ? W1 N9 Sr2 91.9(4) . 5_645 ? Sr3 N9 Sr2 162.6(5) 7_655 5_645 ? W1 N9 Ba2 91.9(4) . 5_645 ? Sr3 N9 Ba2 162.6(5) 7_655 5_645 ? Sr2 N9 Ba2 0.00(7) 5_645 5_645 ? W1 N9 Ba2 86.5(4) . . ? Sr3 N9 Ba2 95.3(4) 7_655 . ? Sr2 N9 Ba2 101.1(3) 5_645 . ? Ba2 N9 Ba2 101.1(3) 5_645 . ? W1 N9 Sr1 167.1(6) . 5_645 ? Sr3 N9 Sr1 83.7(3) 7_655 5_645 ? Sr2 N9 Sr1 93.1(3) 5_645 5_645 ? Ba2 N9 Sr1 93.1(3) 5_645 5_645 ? Ba2 N9 Sr1 80.8(3) . 5_645 ? W1 N9 Ba1 167.1(6) . 5_645 ? Sr3 N9 Ba1 83.7(3) 7_655 5_645 ? Sr2 N9 Ba1 93.1(3) 5_645 5_645 ? Ba2 N9 Ba1 93.1(3) 5_645 5_645 ? Ba2 N9 Ba1 80.8(3) . 5_645 ? Sr1 N9 Ba1 0.00(5) 5_645 5_645 ? W1 N9 N5 36.6(3) . . ? Sr3 N9 N5 124.8(5) 7_655 . ? Sr2 N9 N5 56.9(3) 5_645 . ? Ba2 N9 N5 56.9(3) 5_645 . ? Ba2 N9 N5 102.9(4) . . ? Sr1 N9 N5 150.1(4) 5_645 . ? Ba1 N9 N5 150.1(4) 5_645 . ? W1 N9 N6 34.8(3) . . ? Sr3 N9 N6 64.5(3) 7_655 . ? Sr2 N9 N6 115.8(5) 5_645 . ? Ba2 N9 N6 115.8(5) 5_645 . ? Ba2 N9 N6 105.2(4) . . ? Sr1 N9 N6 147.9(4) 5_645 . ? Ba1 N9 N6 147.9(4) 5_645 . ? N5 N9 N6 60.5(4) . . ? W1 N9 N7 34.6(3) . . ? Sr3 N9 N7 97.6(4) 7_655 . ? Sr2 N9 N7 97.1(4) 5_645 . ? Ba2 N9 N7 97.1(4) 5_645 . ? Ba2 N9 N7 51.9(3) . . ? Sr1 N9 N7 132.7(5) 5_645 . ? Ba1 N9 N7 132.7(5) 5_645 . ? N5 N9 N7 59.2(4) . . ? N6 N9 N7 60.5(4) . . ? W1 N9 Sr1 84.1(4) . 3_445 ? Sr3 N9 Sr1 86.7(3) 7_655 3_445 ? Sr2 N9 Sr1 78.0(3) 5_645 3_445 ? Ba2 N9 Sr1 78.0(3) 5_645 3_445 ? Ba2 N9 Sr1 170.6(4) . 3_445 ? Sr1 N9 Sr1 108.5(3) 5_645 3_445 ? Ba1 N9 Sr1 108.5(3) 5_645 3_445 ? N5 N9 Sr1 68.6(3) . 3_445 ? N6 N9 Sr1 67.4(3) . 3_445 ? N7 N9 Sr1 118.7(4) . 3_445 ? _diffrn_measured_fraction_theta_max 0.802 _diffrn_reflns_theta_full 28.81 _diffrn_measured_fraction_theta_full 0.802 _refine_diff_density_max 2.656 _refine_diff_density_min -2.150 _refine_diff_density_rms 0.540 #===END