data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'La4 P10 Zn7' _chemical_formula_weight 1322.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 15.579(7) _cell_length_b 4.1312(18) _cell_length_c 14.409(6) _cell_angle_alpha 90.00 _cell_angle_beta 111.627(5) _cell_angle_gamma 90.00 _cell_volume 862.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 4561 _cell_measurement_theta_min 1.520 _cell_measurement_theta_max 26.341 _exptl_crystal_description Needle _exptl_crystal_colour Black _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.097 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1176 _exptl_absorpt_coefficient_mu 20.119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1963 _exptl_absorpt_correction_T_max 0.6891 _exptl_absorpt_process_details 'SADABS v2.03 (Bruker, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II CCD area-detector' _diffrn_measurement_method 'profile data from \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4038 _diffrn_reflns_av_R_equivalents 0.0791 _diffrn_reflns_av_sigmaI/netI 0.0799 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 25.00 _reflns_number_total 877 _reflns_number_gt 683 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART V5.625 (Bruker, 2000)' _computing_cell_refinement 'SMART V5.625 (Bruker, 2000)' _computing_data_reduction 'SAINT V6.32 (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0388P)^2^+2.2014P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00115(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 877 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1087 _refine_ls_wR_factor_gt 0.1001 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.25719(7) 0.0000 0.35863(7) 0.0074(3) Uani 1 2 d S . . La2 La 0.46817(7) 0.0000 0.24350(7) 0.0075(4) Uani 1 2 d S . . Zn1 Zn 0.08804(13) 0.0000 0.45167(14) 0.0081(5) Uani 1 2 d S . . Zn2 Zn 0.64354(14) 0.0000 0.15089(15) 0.0089(5) Uani 1 2 d S . . Zn3 Zn 0.80896(15) 0.0000 0.05786(16) 0.0172(6) Uani 1 2 d S . . Zn4 Zn 0.0000 0.1100(10) 0.0000 0.0163(11) Uani 0.50 2 d SP . . P1 P 0.0727(3) 0.0000 0.1754(4) 0.0118(10) Uani 1 2 d S . . P2 P 0.0820(4) 0.0839(13) 0.6187(4) 0.0082(15) Uiso 0.50 1 d P . . P3 P 0.1850(3) 0.0484(19) 0.7675(4) 0.0073(14) Uiso 0.50 1 d P . . P4 P 0.3514(3) 0.0000 0.5843(3) 0.0071(9) Uani 1 2 d S . . P5 P 0.3642(3) 0.0000 0.0182(3) 0.0135(11) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.0041(6) 0.0061(6) 0.0136(6) 0.000 0.0051(4) 0.000 La2 0.0035(6) 0.0085(6) 0.0122(6) 0.000 0.0049(4) 0.000 Zn1 0.0059(11) 0.0065(11) 0.0132(11) 0.000 0.0048(9) 0.000 Zn2 0.0055(11) 0.0096(12) 0.0149(11) 0.000 0.0076(9) 0.000 Zn3 0.0057(11) 0.0323(14) 0.0142(12) 0.000 0.0043(9) 0.000 Zn4 0.009(2) 0.026(3) 0.011(2) 0.000 0.0003(17) 0.000 P1 0.008(2) 0.010(2) 0.020(3) 0.000 0.008(2) 0.000 P4 0.005(2) 0.005(2) 0.012(2) 0.000 0.0042(18) 0.000 P5 0.004(2) 0.032(3) 0.004(2) 0.000 0.0021(18) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 P2 2.956(6) 7_556 ? La1 P2 2.956(6) 4_546 ? La1 P3 2.966(6) 4_546 ? La1 P3 2.966(6) 7_556 ? La1 P4 2.971(3) 7_546 ? La1 P4 2.971(3) 7_556 ? La1 P4 3.035(5) . ? La1 P1 3.104(5) . ? La1 P3 3.233(7) 7_546 ? La1 P3 3.233(7) 4_556 ? La1 Zn1 3.368(2) . ? La1 P2 3.406(6) 4_556 ? La2 P2 2.941(6) 7_556 ? La2 P2 2.941(6) 4_546 ? La2 P4 2.986(5) 5_656 ? La2 P3 2.987(6) 4_546 ? La2 P3 2.987(6) 7_556 ? La2 P1 3.010(3) 3 ? La2 P1 3.010(3) 3_545 ? La2 P5 3.048(5) . ? La2 P3 3.252(7) 7_546 ? La2 P3 3.252(7) 4_556 ? La2 P2 3.393(5) 4_556 ? La2 P2 3.393(6) 7_546 ? Zn1 P4 2.406(3) 7_556 ? Zn1 P4 2.406(3) 7_546 ? Zn1 P2 2.467(6) . ? Zn1 P2 2.467(6) 6 ? Zn1 P2 2.487(6) 5_556 ? Zn1 P2 2.487(6) 2_556 ? Zn1 La2 3.553(2) 3_445 ? Zn1 La2 3.553(2) 3_455 ? Zn1 La1 3.563(2) 7_556 ? Zn1 La1 3.563(2) 7_546 ? Zn2 P5 2.394(5) 5_655 ? Zn2 P1 2.428(3) 3_545 ? Zn2 P1 2.428(3) 3 ? Zn2 P3 2.498(6) 2_656 ? Zn2 P3 2.498(6) 5_656 ? Zn2 Zn4 2.956(3) 3_545 ? Zn2 Zn4 2.956(3) 7 ? Zn2 La1 3.529(2) 3 ? Zn2 La1 3.529(2) 3_545 ? Zn3 P5 2.387(3) 3 ? Zn3 P5 2.387(3) 3_545 ? Zn3 P3 2.492(5) 2_656 ? Zn3 P3 2.492(5) 5_656 ? Zn3 P5 2.510(5) 5_655 ? Zn3 Zn3 2.857(3) 7_645 ? Zn3 Zn3 2.857(3) 7_655 ? Zn3 La2 3.561(2) 3 ? Zn3 La2 3.561(2) 3_545 ? Zn4 Zn4 0.909(8) 5 ? Zn4 P1 2.401(5) . ? Zn4 P1 2.402(5) 5 ? Zn4 P5 2.747(5) 7 ? Zn4 P5 2.747(5) 3_455 ? Zn4 Zn2 2.956(3) 3_455 ? Zn4 Zn2 2.956(3) 7 ? P1 Zn4 2.401(5) 5 ? P1 Zn2 2.428(3) 3_455 ? P1 Zn2 2.428(3) 3_445 ? P1 La2 3.010(3) 3_445 ? P1 La2 3.010(3) 3_455 ? P2 P2 0.693(10) 6 ? P2 P3 2.158(8) . ? P2 P3 2.222(8) 6 ? P2 Zn1 2.487(6) 5_556 ? P2 La2 2.942(6) 7_556 ? P2 La1 2.956(6) 7_556 ? P2 La2 3.394(5) 7_546 ? P2 La1 3.406(6) 7_546 ? P3 P3 0.400(16) 6 ? P3 P2 2.222(8) 6 ? P3 Zn3 2.492(5) 5_656 ? P3 Zn2 2.498(6) 5_656 ? P3 La1 2.966(6) 7_556 ? P3 La2 2.987(6) 7_556 ? P3 La1 3.233(6) 7_546 ? P3 La2 3.252(7) 7_546 ? P4 Zn1 2.406(3) 7_556 ? P4 Zn1 2.406(3) 7_546 ? P4 La1 2.971(3) 7_546 ? P4 La1 2.971(3) 7_556 ? P4 La2 2.986(5) 5_656 ? P5 Zn3 2.387(3) 3_445 ? P5 Zn3 2.387(3) 3_455 ? P5 Zn2 2.394(5) 5_655 ? P5 Zn3 2.510(5) 5_655 ? P5 Zn4 2.747(5) 7 ? P5 Zn4 2.747(5) 3_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 La1 P2 71.1(2) 7_556 4_546 ? P2 La1 P3 89.84(16) 7_556 4_546 ? P2 La1 P3 42.75(15) 4_546 4_546 ? P2 La1 P3 42.75(15) 7_556 7_556 ? P2 La1 P3 89.84(16) 4_546 7_556 ? P3 La1 P3 77.9(3) 4_546 7_556 ? P2 La1 P4 156.86(14) 7_556 7_546 ? P2 La1 P4 96.36(13) 4_546 7_546 ? P3 La1 P4 93.69(15) 4_546 7_546 ? P3 La1 P4 159.88(14) 7_556 7_546 ? P2 La1 P4 96.36(13) 7_556 7_556 ? P2 La1 P4 156.86(14) 4_546 7_556 ? P3 La1 P4 159.88(14) 4_546 7_556 ? P3 La1 P4 93.69(15) 7_556 7_556 ? P4 La1 P4 88.10(12) 7_546 7_556 ? P2 La1 P4 80.00(13) 7_556 . ? P2 La1 P4 80.00(13) 4_546 . ? P3 La1 P4 121.36(13) 4_546 . ? P3 La1 P4 121.36(13) 7_556 . ? P4 La1 P4 78.65(12) 7_546 . ? P4 La1 P4 78.65(12) 7_556 . ? P2 La1 P1 125.12(13) 7_556 . ? P2 La1 P1 125.12(13) 4_546 . ? P3 La1 P1 82.75(12) 4_546 . ? P3 La1 P1 82.75(12) 7_556 . ? P4 La1 P1 78.02(11) 7_546 . ? P4 La1 P1 78.02(11) 7_556 . ? P4 La1 P1 147.32(12) . . ? P2 La1 P3 93.98(15) 7_556 7_546 ? P2 La1 P3 41.77(14) 4_546 7_546 ? P3 La1 P3 5.5(2) 4_546 7_546 ? P3 La1 P3 83.46(12) 7_556 7_546 ? P4 La1 P3 88.45(13) 7_546 7_546 ? P4 La1 P3 161.37(13) 7_556 7_546 ? P4 La1 P3 118.52(11) . 7_546 ? P1 La1 P3 83.35(11) . 7_546 ? P2 La1 P3 41.77(14) 7_556 4_556 ? P2 La1 P3 93.98(15) 4_546 4_556 ? P3 La1 P3 83.46(12) 4_546 4_556 ? P3 La1 P3 5.5(2) 7_556 4_556 ? P4 La1 P3 161.37(13) 7_546 4_556 ? P4 La1 P3 88.45(13) 7_556 4_556 ? P4 La1 P3 118.52(12) . 4_556 ? P1 La1 P3 83.35(11) . 4_556 ? P3 La1 P3 89.0(2) 7_546 4_556 ? P2 La1 Zn1 135.37(11) 7_556 . ? P2 La1 Zn1 135.37(11) 4_546 . ? P3 La1 Zn1 134.62(12) 4_546 . ? P3 La1 Zn1 134.62(12) 7_556 . ? P4 La1 Zn1 44.06(6) 7_546 . ? P4 La1 Zn1 44.06(6) 7_556 . ? P4 La1 Zn1 73.36(10) . . ? P1 La1 Zn1 73.96(10) . . ? P3 La1 Zn1 130.13(11) 7_546 . ? P3 La1 Zn1 130.13(11) 4_556 . ? P2 La1 P2 9.53(14) 7_556 4_556 ? P2 La1 P2 80.66(14) 4_546 4_556 ? P3 La1 P2 97.21(16) 4_546 4_556 ? P3 La1 P2 40.07(14) 7_556 4_556 ? P4 La1 P2 159.97(13) 7_546 4_556 ? P4 La1 P2 87.40(12) 7_556 4_556 ? P4 La1 P2 81.33(11) . 4_556 ? P1 La1 P2 119.95(11) . 4_556 ? P3 La1 P2 101.70(15) 7_546 4_556 ? P3 La1 P2 37.83(14) 4_556 4_556 ? Zn1 La1 P2 128.14(10) . 4_556 ? P2 La2 P2 71.5(2) 7_556 4_546 ? P2 La2 P4 80.92(14) 7_556 5_656 ? P2 La2 P4 80.92(14) 4_546 5_656 ? P2 La2 P3 89.71(16) 7_556 4_546 ? P2 La2 P3 42.69(15) 4_546 4_546 ? P4 La2 P3 122.22(12) 5_656 4_546 ? P2 La2 P3 42.69(15) 7_556 7_556 ? P2 La2 P3 89.71(16) 4_546 7_556 ? P4 La2 P3 122.22(12) 5_656 7_556 ? P3 La2 P3 77.3(3) 4_546 7_556 ? P2 La2 P1 97.43(13) 7_556 3 ? P2 La2 P1 158.65(15) 4_546 3 ? P4 La2 P1 79.27(12) 5_656 3 ? P3 La2 P1 158.30(14) 4_546 3 ? P3 La2 P1 94.13(15) 7_556 3 ? P2 La2 P1 158.65(15) 7_556 3_545 ? P2 La2 P1 97.43(13) 4_546 3_545 ? P4 La2 P1 79.27(12) 5_656 3_545 ? P3 La2 P1 94.13(15) 4_546 3_545 ? P3 La2 P1 158.30(14) 7_556 3_545 ? P1 La2 P1 86.66(12) 3 3_545 ? P2 La2 P5 123.39(13) 7_556 . ? P2 La2 P5 123.39(13) 4_546 . ? P4 La2 P5 148.52(13) 5_656 . ? P3 La2 P5 80.98(12) 4_546 . ? P3 La2 P5 80.98(12) 7_556 . ? P1 La2 P5 77.97(11) 3 . ? P1 La2 P5 77.97(11) 3_545 . ? P2 La2 P3 93.86(15) 7_556 7_546 ? P2 La2 P3 41.66(14) 4_546 7_546 ? P4 La2 P3 119.33(11) 5_656 7_546 ? P3 La2 P3 5.5(2) 4_546 7_546 ? P3 La2 P3 82.82(13) 7_556 7_546 ? P1 La2 P3 159.69(13) 3 7_546 ? P1 La2 P3 88.95(13) 3_545 7_546 ? P5 La2 P3 81.72(11) . 7_546 ? P2 La2 P3 41.66(14) 7_556 4_556 ? P2 La2 P3 93.86(15) 4_546 4_556 ? P4 La2 P3 119.33(11) 5_656 4_556 ? P3 La2 P3 82.82(13) 4_546 4_556 ? P3 La2 P3 5.5(2) 7_556 4_556 ? P1 La2 P3 88.95(13) 3 4_556 ? P1 La2 P3 159.69(13) 3_545 4_556 ? P5 La2 P3 81.72(11) . 4_556 ? P3 La2 P3 88.3(2) 7_546 4_556 ? P2 La2 P2 9.54(14) 7_556 4_556 ? P2 La2 P2 81.06(14) 4_546 4_556 ? P4 La2 P2 82.14(12) 5_656 4_556 ? P3 La2 P2 97.08(15) 4_546 4_556 ? P3 La2 P2 40.12(15) 7_556 4_556 ? P1 La2 P2 88.39(12) 3 4_556 ? P1 La2 P2 161.34(14) 3_545 4_556 ? P5 La2 P2 118.49(11) . 4_556 ? P3 La2 P2 101.57(14) 7_546 4_556 ? P3 La2 P2 37.83(14) 4_556 4_556 ? P2 La2 P2 81.06(14) 7_556 7_546 ? P2 La2 P2 9.54(14) 4_546 7_546 ? P4 La2 P2 82.14(12) 5_656 7_546 ? P3 La2 P2 40.12(15) 4_546 7_546 ? P3 La2 P2 97.08(15) 7_556 7_546 ? P1 La2 P2 161.34(14) 3 7_546 ? P1 La2 P2 88.39(12) 3_545 7_546 ? P5 La2 P2 118.49(11) . 7_546 ? P3 La2 P2 37.83(14) 7_546 7_546 ? P3 La2 P2 101.57(14) 4_556 7_546 ? P2 La2 P2 90.60(19) 4_556 7_546 ? P4 Zn1 P4 118.3(2) 7_556 7_546 ? P4 Zn1 P2 104.41(16) 7_556 . ? P4 Zn1 P2 119.34(17) 7_546 . ? P4 Zn1 P2 119.34(17) 7_556 6 ? P4 Zn1 P2 104.41(16) 7_546 6 ? P2 Zn1 P2 16.1(2) . 6 ? P4 Zn1 P2 118.39(17) 7_556 5_556 ? P4 Zn1 P2 103.66(16) 7_546 5_556 ? P2 Zn1 P2 90.0(2) . 5_556 ? P2 Zn1 P2 87.7(2) 6 5_556 ? P4 Zn1 P2 103.66(16) 7_556 2_556 ? P4 Zn1 P2 118.39(17) 7_546 2_556 ? P2 Zn1 P2 87.7(2) . 2_556 ? P2 Zn1 P2 90.0(2) 6 2_556 ? P2 Zn1 P2 16.0(2) 5_556 2_556 ? P4 Zn1 La1 59.16(10) 7_556 . ? P4 Zn1 La1 59.16(10) 7_546 . ? P2 Zn1 La1 134.83(16) . . ? P2 Zn1 La1 134.83(16) 6 . ? P2 Zn1 La1 135.22(15) 5_556 . ? P2 Zn1 La1 135.22(15) 2_556 . ? P4 Zn1 La2 116.30(13) 7_556 3_445 ? P4 Zn1 La2 56.27(11) 7_546 3_445 ? P2 Zn1 La2 135.07(14) . 3_445 ? P2 Zn1 La2 123.00(14) 6 3_445 ? P2 Zn1 La2 54.93(13) 5_556 3_445 ? P2 Zn1 La2 65.63(13) 2_556 3_445 ? La1 Zn1 La2 84.77(5) . 3_445 ? P4 Zn1 La2 56.27(11) 7_556 3_455 ? P4 Zn1 La2 116.30(13) 7_546 3_455 ? P2 Zn1 La2 123.00(14) . 3_455 ? P2 Zn1 La2 135.07(14) 6 3_455 ? P2 Zn1 La2 65.63(13) 5_556 3_455 ? P2 Zn1 La2 54.93(13) 2_556 3_455 ? La1 Zn1 La2 84.77(5) . 3_455 ? La2 Zn1 La2 71.10(5) 3_445 3_455 ? P4 Zn1 La1 57.26(11) 7_556 7_556 ? P4 Zn1 La1 117.05(13) 7_546 7_556 ? P2 Zn1 La1 55.16(14) . 7_556 ? P2 Zn1 La1 65.89(14) 6 7_556 ? P2 Zn1 La1 135.36(14) 5_556 7_556 ? P2 Zn1 La1 123.36(13) 2_556 7_556 ? La1 Zn1 La1 84.14(5) . 7_556 ? La2 Zn1 La1 168.91(6) 3_445 7_556 ? La2 Zn1 La1 107.89(3) 3_455 7_556 ? P4 Zn1 La1 117.05(13) 7_556 7_546 ? P4 Zn1 La1 57.26(11) 7_546 7_546 ? P2 Zn1 La1 65.89(14) . 7_546 ? P2 Zn1 La1 55.16(14) 6 7_546 ? P2 Zn1 La1 123.36(13) 5_556 7_546 ? P2 Zn1 La1 135.36(14) 2_556 7_546 ? La1 Zn1 La1 84.14(5) . 7_546 ? La2 Zn1 La1 107.89(3) 3_445 7_546 ? La2 Zn1 La1 168.91(6) 3_455 7_546 ? La1 Zn1 La1 70.87(5) 7_556 7_546 ? P5 Zn2 P1 107.02(13) 5_655 3_545 ? P5 Zn2 P1 107.02(13) 5_655 3 ? P1 Zn2 P1 116.6(2) 3_545 3 ? P5 Zn2 P3 97.09(17) 5_655 2_656 ? P1 Zn2 P3 117.6(2) 3_545 2_656 ? P1 Zn2 P3 109.1(2) 3 2_656 ? P5 Zn2 P3 97.09(17) 5_655 5_656 ? P1 Zn2 P3 109.1(2) 3_545 5_656 ? P1 Zn2 P3 117.6(2) 3 5_656 ? P3 Zn2 P3 9.2(4) 2_656 5_656 ? P5 Zn2 Zn4 60.71(10) 5_655 3_545 ? P1 Zn2 Zn4 51.85(13) 3_545 3_545 ? P1 Zn2 Zn4 108.04(15) 3 3_545 ? P3 Zn2 Zn4 141.03(17) 2_656 3_545 ? P3 Zn2 Zn4 133.65(17) 5_656 3_545 ? P5 Zn2 Zn4 60.71(10) 5_655 7 ? P1 Zn2 Zn4 108.04(15) 3_545 7 ? P1 Zn2 Zn4 51.85(13) 3 7 ? P3 Zn2 Zn4 133.65(17) 2_656 7 ? P3 Zn2 Zn4 141.03(17) 5_656 7 ? Zn4 Zn2 Zn4 66.05(14) 3_545 7 ? P5 Zn2 La2 129.97(13) 5_655 . ? P1 Zn2 La2 58.50(10) 3_545 . ? P1 Zn2 La2 58.50(10) 3 . ? P3 Zn2 La2 132.74(13) 2_656 . ? P3 Zn2 La2 132.74(13) 5_656 . ? Zn4 Zn2 La2 78.03(5) 3_545 . ? Zn4 Zn2 La2 78.03(5) 7 . ? P5 Zn2 La1 133.19(8) 5_655 3 ? P1 Zn2 La1 119.17(13) 3_545 3 ? P1 Zn2 La1 59.43(12) 3 3 ? P3 Zn2 La1 55.85(14) 2_656 3 ? P3 Zn2 La1 62.13(15) 5_656 3 ? Zn4 Zn2 La1 161.77(7) 3_545 3 ? Zn4 Zn2 La1 108.17(7) 7 3 ? La2 Zn2 La1 83.88(5) . 3 ? P5 Zn2 La1 133.19(8) 5_655 3_545 ? P1 Zn2 La1 59.43(12) 3_545 3_545 ? P1 Zn2 La1 119.17(13) 3 3_545 ? P3 Zn2 La1 62.13(15) 2_656 3_545 ? P3 Zn2 La1 55.85(15) 5_656 3_545 ? Zn4 Zn2 La1 108.17(7) 3_545 3_545 ? Zn4 Zn2 La1 161.77(7) 7 3_545 ? La2 Zn2 La1 83.88(5) . 3_545 ? La1 Zn2 La1 71.65(5) 3 3_545 ? P5 Zn3 P5 119.8(2) 3 3_545 ? P5 Zn3 P3 106.9(2) 3 2_656 ? P5 Zn3 P3 115.4(2) 3_545 2_656 ? P5 Zn3 P3 115.4(2) 3 5_656 ? P5 Zn3 P3 106.9(2) 3_545 5_656 ? P3 Zn3 P3 9.2(4) 2_656 5_656 ? P5 Zn3 P5 108.67(12) 3 5_655 ? P5 Zn3 P5 108.67(12) 3_545 5_655 ? P3 Zn3 P5 94.30(16) 2_656 5_655 ? P3 Zn3 P5 94.30(16) 5_656 5_655 ? P5 Zn3 Zn3 134.17(17) 3 7_645 ? P5 Zn3 Zn3 56.34(11) 3_545 7_645 ? P3 Zn3 Zn3 115.10(18) 2_656 7_645 ? P3 Zn3 Zn3 107.95(18) 5_656 7_645 ? P5 Zn3 Zn3 52.33(8) 5_655 7_645 ? P5 Zn3 Zn3 56.34(11) 3 7_655 ? P5 Zn3 Zn3 134.17(17) 3_545 7_655 ? P3 Zn3 Zn3 107.95(18) 2_656 7_655 ? P3 Zn3 Zn3 115.10(18) 5_656 7_655 ? P5 Zn3 Zn3 52.33(8) 5_655 7_655 ? Zn3 Zn3 Zn3 92.60(13) 7_645 7_655 ? P5 Zn3 La2 57.67(12) 3 3 ? P5 Zn3 La2 117.97(14) 3_545 3 ? P3 Zn3 La2 55.82(15) 2_656 3 ? P3 Zn3 La2 62.06(16) 5_656 3 ? P5 Zn3 La2 131.82(8) 5_655 3 ? Zn3 Zn3 La2 167.86(9) 7_645 3 ? Zn3 Zn3 La2 97.99(5) 7_655 3 ? P5 Zn3 La2 117.97(14) 3 3_545 ? P5 Zn3 La2 57.67(12) 3_545 3_545 ? P3 Zn3 La2 62.06(16) 2_656 3_545 ? P3 Zn3 La2 55.82(15) 5_656 3_545 ? P5 Zn3 La2 131.82(8) 5_655 3_545 ? Zn3 Zn3 La2 97.99(5) 7_645 3_545 ? Zn3 Zn3 La2 167.86(9) 7_655 3_545 ? La2 Zn3 La2 70.90(5) 3 3_545 ? Zn4 Zn4 P1 79.09(10) 5 . ? Zn4 Zn4 P1 79.09(10) 5 5 ? P1 Zn4 P1 158.2(2) . 5 ? Zn4 Zn4 P5 125.91(9) 5 7 ? P1 Zn4 P5 97.47(14) . 7 ? P1 Zn4 P5 95.28(13) 5 7 ? Zn4 Zn4 P5 125.91(9) 5 3_455 ? P1 Zn4 P5 95.28(13) . 3_455 ? P1 Zn4 P5 97.47(14) 5 3_455 ? P5 Zn4 P5 108.17(18) 7 3_455 ? Zn4 Zn4 Zn2 123.03(7) 5 3_455 ? P1 Zn4 Zn2 52.66(8) . 3_455 ? P1 Zn4 Zn2 144.37(13) 5 3_455 ? P5 Zn4 Zn2 49.47(11) 7 3_455 ? P5 Zn4 Zn2 90.60(13) 3_455 3_455 ? Zn4 Zn4 Zn2 123.03(7) 5 7 ? P1 Zn4 Zn2 144.37(13) . 7 ? P1 Zn4 Zn2 52.66(8) 5 7 ? P5 Zn4 Zn2 90.60(13) 7 7 ? P5 Zn4 Zn2 49.47(11) 3_455 7 ? Zn2 Zn4 Zn2 113.95(14) 3_455 7 ? Zn4 P1 Zn4 21.8(2) 5 . ? Zn4 P1 Zn2 94.09(17) 5 3_455 ? Zn4 P1 Zn2 75.49(14) . 3_455 ? Zn4 P1 Zn2 75.49(14) 5 3_445 ? Zn4 P1 Zn2 94.09(17) . 3_445 ? Zn2 P1 Zn2 116.6(2) 3_455 3_445 ? Zn4 P1 La2 96.38(14) 5 3_445 ? Zn4 P1 La2 111.76(17) . 3_445 ? Zn2 P1 La2 163.86(17) 3_455 3_445 ? Zn2 P1 La2 78.06(6) 3_445 3_445 ? Zn4 P1 La2 111.76(17) 5 3_455 ? Zn4 P1 La2 96.38(14) . 3_455 ? Zn2 P1 La2 78.06(6) 3_455 3_455 ? Zn2 P1 La2 163.86(17) 3_445 3_455 ? La2 P1 La2 86.66(12) 3_445 3_455 ? Zn4 P1 La1 145.59(18) 5 . ? Zn4 P1 La1 145.59(18) . . ? Zn2 P1 La1 78.23(13) 3_455 . ? Zn2 P1 La1 78.23(13) 3_445 . ? La2 P1 La1 99.52(12) 3_445 . ? La2 P1 La1 99.52(12) 3_455 . ? P2 P2 P3 86.1(2) 6 . ? P2 P2 P3 75.8(2) 6 6 ? P3 P2 P3 10.4(4) . 6 ? P2 P2 Zn1 81.93(12) 6 . ? P3 P2 Zn1 132.7(3) . . ? P3 P2 Zn1 129.3(3) 6 . ? P2 P2 Zn1 81.99(12) 6 5_556 ? P3 P2 Zn1 133.3(3) . 5_556 ? P3 P2 Zn1 129.9(3) 6 5_556 ? Zn1 P2 Zn1 90.0(2) . 5_556 ? P2 P2 La2 125.76(11) 6 7_556 ? P3 P2 La2 69.8(2) . 7_556 ? P3 P2 La2 76.7(2) 6 7_556 ? Zn1 P2 La2 148.8(2) . 7_556 ? Zn1 P2 La2 81.29(17) 5_556 7_556 ? P2 P2 La1 125.57(10) 6 7_556 ? P3 P2 La1 68.9(2) . 7_556 ? P3 P2 La1 75.8(2) 6 7_556 ? Zn1 P2 La1 81.60(16) . 7_556 ? Zn1 P2 La1 149.1(2) 5_556 7_556 ? La2 P2 La1 90.61(15) 7_556 7_556 ? P2 P2 La2 44.69(9) 6 7_546 ? P3 P2 La2 67.5(2) . 7_546 ? P3 P2 La2 60.0(2) 6 7_546 ? Zn1 P2 La2 124.80(19) . 7_546 ? Zn1 P2 La2 72.49(14) 5_556 7_546 ? La2 P2 La2 81.06(14) 7_556 7_546 ? La1 P2 La2 135.83(19) 7_556 7_546 ? P2 P2 La1 44.91(9) 6 7_546 ? P3 P2 La1 66.7(2) . 7_546 ? P3 P2 La1 59.3(2) 6 7_546 ? Zn1 P2 La1 72.72(14) . 7_546 ? Zn1 P2 La1 125.16(19) 5_556 7_546 ? La2 P2 La1 135.90(19) 7_556 7_546 ? La1 P2 La1 80.66(14) 7_556 7_546 ? La2 P2 La1 76.13(11) 7_546 7_546 ? P3 P3 P2 93.9(3) 6 . ? P3 P3 P2 75.7(3) 6 6 ? P2 P3 P2 18.1(3) . 6 ? P3 P3 Zn3 85.40(18) 6 5_656 ? P2 P3 Zn3 138.3(3) . 5_656 ? P2 P3 Zn3 134.4(3) 6 5_656 ? P3 P3 Zn2 85.41(16) 6 5_656 ? P2 P3 Zn2 138.4(3) . 5_656 ? P2 P3 Zn2 134.5(3) 6 5_656 ? Zn3 P3 Zn2 83.24(16) 5_656 5_656 ? P3 P3 La1 128.97(13) 6 7_556 ? P2 P3 La1 68.4(2) . 7_556 ? P2 P3 La1 80.7(2) 6 7_556 ? Zn3 P3 La1 139.7(3) 5_656 7_556 ? Zn2 P3 La1 79.95(16) 5_656 7_556 ? P3 P3 La2 128.65(14) 6 7_556 ? P2 P3 La2 67.5(2) . 7_556 ? P2 P3 La2 79.8(2) 6 7_556 ? Zn3 P3 La2 80.54(15) 5_656 7_556 ? Zn2 P3 La2 140.3(3) 5_656 7_556 ? La1 P3 La2 89.5(2) 7_556 7_556 ? P3 P3 La1 45.51(11) 6 7_546 ? P2 P3 La1 75.4(2) . 7_546 ? P2 P3 La1 62.4(2) 6 7_546 ? Zn3 P3 La1 126.6(3) 5_656 7_546 ? Zn2 P3 La1 74.79(16) 5_656 7_546 ? La1 P3 La1 83.46(12) 7_556 7_546 ? La2 P3 La1 142.23(18) 7_556 7_546 ? P3 P3 La2 45.83(13) 6 7_546 ? P2 P3 La2 74.6(2) . 7_546 ? P2 P3 La2 61.7(2) 6 7_546 ? Zn3 P3 La2 75.34(15) 5_656 7_546 ? Zn2 P3 La2 127.2(3) 5_656 7_546 ? La1 P3 La2 142.31(18) 7_556 7_546 ? La2 P3 La2 82.82(13) 7_556 7_546 ? La1 P3 La2 80.55(17) 7_546 7_546 ? Zn1 P4 Zn1 118.3(2) 7_556 7_546 ? Zn1 P4 La1 164.85(16) 7_556 7_546 ? Zn1 P4 La1 76.78(6) 7_546 7_546 ? Zn1 P4 La1 76.78(6) 7_556 7_556 ? Zn1 P4 La1 164.85(16) 7_546 7_556 ? La1 P4 La1 88.10(12) 7_546 7_556 ? Zn1 P4 La2 81.66(12) 7_556 5_656 ? Zn1 P4 La2 81.66(12) 7_546 5_656 ? La1 P4 La2 103.17(12) 7_546 5_656 ? La1 P4 La2 103.17(12) 7_556 5_656 ? Zn1 P4 La1 80.91(12) 7_556 . ? Zn1 P4 La1 80.91(12) 7_546 . ? La1 P4 La1 101.35(12) 7_546 . ? La1 P4 La1 101.35(12) 7_556 . ? La2 P4 La1 145.62(16) 5_656 . ? Zn3 P5 Zn3 119.8(2) 3_445 3_455 ? Zn3 P5 Zn2 110.88(13) 3_445 5_655 ? Zn3 P5 Zn2 110.88(13) 3_455 5_655 ? Zn3 P5 Zn3 71.33(12) 3_445 5_655 ? Zn3 P5 Zn3 71.33(12) 3_455 5_655 ? Zn2 P5 Zn3 85.00(16) 5_655 5_655 ? Zn3 P5 Zn4 152.73(18) 3_445 7 ? Zn3 P5 Zn4 82.75(10) 3_455 7 ? Zn2 P5 Zn4 69.83(11) 5_655 7 ? Zn3 P5 Zn4 134.42(13) 5_655 7 ? Zn3 P5 Zn4 82.75(10) 3_445 3_545 ? Zn3 P5 Zn4 152.73(18) 3_455 3_545 ? Zn2 P5 Zn4 69.83(11) 5_655 3_545 ? Zn3 P5 Zn4 134.42(13) 5_655 3_545 ? Zn4 P5 Zn4 71.83(18) 7 3_545 ? Zn3 P5 La2 80.89(12) 3_445 . ? Zn3 P5 La2 80.89(12) 3_455 . ? Zn2 P5 La2 153.11(19) 5_655 . ? Zn3 P5 La2 121.89(16) 5_655 . ? Zn4 P5 La2 88.63(12) 7 . ? Zn4 P5 La2 88.63(12) 3_545 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.112 _refine_diff_density_min -1.931 _refine_diff_density_rms 0.404