data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Quarez, Eric' "Mentr\'e, Olivier" 'Djellab, Karim' 'Masquelier, Christian' _publ_contact_author_name 'Quarez, Eric' _publ_contact_author_email eric.quarez@cnrs-imn.fr _publ_section_title ; Crystal structures and sodium/silver distributions within the ionic conductors Na5Ag2Fe3(As2O7)4 and Na2Ag5Fe3(P2O7)4 ; # Attachment 'Ag2Na5Fe3(As2O7)4_100K.txt' #======================================================================= data_(I) _database_code_depnum_ccdc_archive 'CCDC 748060' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ag2.001 As8 Fe3 Na4.999 O28' _chemical_formula_weight 1545.7 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.9732(19) _cell_length_b 8.5492(16) _cell_length_c 28.664(6) _cell_angle_alpha 90 _cell_angle_beta 94.152(3) _cell_angle_gamma 90 _cell_volume 2437.6(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 100 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.2104 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2860 _exptl_absorpt_coefficient_mu 14.317 _exptl_crystal_description plate-like _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.19 _exptl_crystal_size_rad 90 _exptl_crystal_colour yellow _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_device_type 'BRUKER SMART CCD 1K' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 9766 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 28.66 _diffrn_reflns_theta_full 27.71 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0362 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 2896 _reflns_number_gt 2522 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_gt 0.0273 _refine_ls_R_factor_all 0.0264 _refine_ls_wR_factor_ref 0.0273 _refine_ls_goodness_of_fit_ref 1.36 _refine_ls_goodness_of_fit_gt 1.36 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2522 _refine_ls_number_parameters 212 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0216 _refine_ls_shift/su_mean 0.0026 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 488(19) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 As 0.050 2.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.797199 2.531 Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369 Ag -0.897 1.102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.29749(5) 0.30836(6) 0.247944(16) Uani 0.00476(13) 8 1 d . . . As2 As 0.21964(5) 0.16991(6) 0.340063(16) Uani 0.00539(13) 8 1 d . . . As3 As 0.51040(5) 0.66559(6) 0.442967(16) Uani 0.00433(13) 8 1 d . . . As4 As 0.41246(5) 0.79491(6) 0.536064(16) Uani 0.00426(12) 8 1 d . . . Fe1 Fe 0 0.13383(12) 0.25 Uani 0.0045(2) 4 1 d . . . Fe2 Fe 0.31647(7) 0.97809(8) 0.43630(2) Uani 0.00451(18) 8 1 d . . . Na1 Na 0.28125(19) 0.3816(2) 0.44791(6) Uani 0.0042(5) 8 1 d . . . Na2 Na 0.52188(9) 0.36060(11) 0.35517(3) Uani 0.0116(3) 8 0.684(3) d . . . Ag2 Ag 0.52188(9) 0.36060(11) 0.35517(3) Uani 0.0116(3) 8 0.316(3) d . . . Na3 Na 0 0.5287(4) 0.25 Uani 0.0185(10) 4 1 d . . . Na4 Na 0.28496(6) 0.61499(7) 0.34851(2) Uani 0.01685(19) 8 0.316(3) d . . . Ag4 Ag 0.28496(6) 0.61499(7) 0.34851(2) Uani 0.01685(19) 8 0.684(3) d . . . O1 O 0.3735(3) 0.2291(4) 0.20417(12) Uani 0.0082(9) 8 1 d . . . O2 O 0.3617(3) 0.4774(4) 0.26834(12) Uani 0.0084(10) 8 1 d . . . O3 O 0.1296(3) 0.3130(4) 0.23945(12) Uani 0.0078(9) 8 1 d . . . O4 O 0.3293(3) 0.1730(4) 0.29420(12) Uani 0.0082(9) 8 1 d . . . O5 O 0.0643(3) 0.1281(4) 0.31659(12) Uani 0.0087(10) 8 1 d . . . O6 O 0.2386(4) 0.3403(4) 0.36570(13) Uani 0.0126(10) 8 1 d . . . O7 O 0.2703(4) 0.0085(4) 0.36889(13) Uani 0.0102(10) 8 1 d . . . O8 O 0.4764(4) 0.8492(4) 0.42664(12) Uani 0.0080(9) 8 1 d . . . O9 O 0.6756(3) 0.6384(4) 0.45405(12) Uani 0.0081(9) 8 1 d . . . O10 O 0.4343(3) 0.5308(4) 0.40954(12) Uani 0.0066(9) 8 1 d . . . O11 O 0.4431(4) 0.6438(4) 0.49760(12) Uani 0.0072(9) 8 1 d . . . O12 O 0.3401(3) 0.9434(4) 0.50623(12) Uani 0.0065(9) 8 1 d . . . O13 O 0.5617(3) 0.8339(4) 0.56307(12) Uani 0.0079(9) 8 1 d . . . O14 O 0.3110(3) 0.7127(4) 0.57290(12) Uani 0.0071(9) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As1 As 0.0050(2) 0.0048(2) 0.0045(2) -0.00079(17) 0.00000(16) 0.00059(17) As2 As 0.0065(2) 0.0059(2) 0.0036(2) -0.00111(18) -0.00091(17) 0.00041(17) As3 As 0.0048(2) 0.0043(2) 0.0040(2) -0.00014(17) 0.00017(16) -0.00024(17) As4 As 0.0049(2) 0.0042(2) 0.0035(2) 0.00011(17) -0.00008(16) 0.00037(17) Fe1 Fe 0.0051(4) 0.0046(4) 0.0036(4) 0 -0.0003(3) 0 Fe2 Fe 0.0051(3) 0.0044(3) 0.0039(3) 0.0000(2) -0.0007(2) 0.0008(2) Na1 Na 0.0045(9) 0.0030(8) 0.0053(8) -0.0012(7) 0.0020(7) -0.0017(7) Na2 Na 0.0148(5) 0.0121(5) 0.0084(5) 0.0006(3) 0.0037(3) -0.0019(3) Ag2 Ag 0.0148(5) 0.0121(5) 0.0084(5) 0.0006(3) 0.0037(3) -0.0019(3) Na3 Na 0.0139(15) 0.0074(15) 0.0346(19) 0 0.0051(14) 0 Na4 Na 0.0218(3) 0.0168(3) 0.0109(3) 0.0043(2) -0.0063(2) 0.0042(2) Ag4 Ag 0.0218(3) 0.0168(3) 0.0109(3) 0.0043(2) -0.0063(2) 0.0042(2) O1 O 0.0089(16) 0.0076(17) 0.0081(16) 0.0005(13) 0.0014(13) -0.0026(13) O2 O 0.0076(16) 0.0067(16) 0.0111(16) -0.0037(13) 0.0024(13) -0.0027(14) O3 O 0.0036(15) 0.0094(17) 0.0106(16) -0.0008(13) 0.0007(12) 0.0029(14) O4 O 0.0064(16) 0.0121(17) 0.0060(15) 0.0008(13) 0.0006(12) 0.0022(13) O5 O 0.0068(16) 0.0141(18) 0.0048(15) -0.0028(14) -0.0012(12) -0.0016(14) O6 O 0.0181(19) 0.0081(17) 0.0109(17) -0.0021(15) -0.0026(14) -0.0026(14) O7 O 0.0153(18) 0.0055(16) 0.0092(16) 0.0000(14) -0.0035(14) 0.0037(14) O8 O 0.0089(16) 0.0059(16) 0.0090(16) 0.0003(13) 0.0006(13) 0.0016(13) O9 O 0.0046(15) 0.0069(16) 0.0127(17) -0.0002(13) 0.0002(13) 0.0010(14) O10 O 0.0083(16) 0.0047(16) 0.0065(15) -0.0035(13) -0.0007(12) -0.0017(13) O11 O 0.0108(16) 0.0059(16) 0.0053(15) 0.0013(13) 0.0031(13) 0.0003(13) O12 O 0.0068(15) 0.0056(16) 0.0067(15) 0.0033(13) -0.0012(12) 0.0013(13) O13 O 0.0063(16) 0.0085(17) 0.0083(16) -0.0011(13) -0.0043(12) 0.0018(14) O14 O 0.0080(16) 0.0077(16) 0.0060(15) -0.0008(13) 0.0033(12) 0.0001(13) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na1 O6 . . 2.390(4) yes Na1 O9 . 5_445 2.343(4) yes Na1 O9 . 3_666 2.817(4) yes Na1 O10 . . 2.326(4) yes Na1 O12 . 7_566 2.379(4) yes Na1 O13 . 3_666 2.453(4) yes Na2 O1 . 2_655 2.346(4) yes Na2 O4 . . 2.971(4) yes Na2 O5 . 5_555 2.589(4) yes Na2 O6 . . 2.868(4) yes Na2 O7 . 5_555 2.784(4) yes Na2 O10 . . 2.347(4) yes Na2 O14 . 3_666 2.632(3) yes Ag2 O1 . 2_655 2.346(4) yes Ag2 O4 . . 2.971(3) yes Ag2 O5 . 5_555 2.589(4) yes Ag2 O6 . . 2.868(4) yes Ag2 O7 . 5_555 2.784(4) yes Ag2 O10 . . 2.347(4) yes Ag2 O14 . 3_666 2.632(3) yes Na3 O1 . 5_455 2.452(4) yes Na3 O1 . 6_555 2.452(4) yes Na3 O3 . . 2.285(4) yes Na3 O3 . 2_555 2.285(4) yes Na3 O4 . 5_455 2.518(4) yes Na3 O4 . 6_555 2.518(4) yes Na4 O1 . 6_555 2.320(3) yes Na4 O2 . . 2.739(4) yes Na4 O5 . 5_555 2.996(4) yes Na4 O6 . . 2.451(4) yes Na4 O10 . . 2.328(3) yes Na4 O14 . 7_566 2.911(4) yes Ag4 O1 . 6_555 2.320(3) yes Ag4 O2 . . 2.739(4) yes Ag4 O5 . 5_555 2.996(4) yes Ag4 O6 . . 2.451(4) yes Ag4 O10 . . 2.328(3) yes Ag4 O14 . 7_566 2.911(4) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O6 Na1 O9 . . 5_445 83.91(14) yes O6 Na1 O9 . . 3_666 167.91(14) yes O6 Na1 O10 . . . 71.99(14) yes O6 Na1 O12 . . 7_566 125.19(14) yes O6 Na1 O13 . . 3_666 80.34(13) yes O9 Na1 O9 5_445 . 3_666 84.73(13) yes O9 Na1 O10 5_445 . . 146.75(15) yes O9 Na1 O12 5_445 . 7_566 105.49(14) yes O9 Na1 O13 5_445 . 3_666 68.78(13) yes O9 Na1 O10 3_666 . . 116.55(13) yes O9 Na1 O12 3_666 . 7_566 62.24(12) yes O9 Na1 O13 3_666 . 3_666 91.68(12) yes O10 Na1 O12 . . 7_566 107.07(14) yes O10 Na1 O13 . . 3_666 84.51(13) yes O12 Na1 O13 7_566 . 3_666 153.91(14) yes O1 Na2 O4 2_655 . . 67.50(11) yes O1 Na2 O5 2_655 . 5_555 91.08(12) yes O1 Na2 O6 2_655 . . 122.72(12) yes O1 Na2 O7 2_655 . 5_555 83.23(12) yes O1 Na2 O10 2_655 . . 170.16(13) yes O1 Na2 O14 2_655 . 3_666 99.45(12) yes O4 Na2 O5 . . 5_555 110.14(10) yes O4 Na2 O6 . . . 55.22(10) yes O4 Na2 O7 . . 5_555 149.20(11) yes O4 Na2 O10 . . . 117.99(11) yes O4 Na2 O14 . . 3_666 132.70(11) yes O5 Na2 O6 5_555 . . 106.93(11) yes O5 Na2 O7 5_555 . 5_555 59.20(11) yes O5 Na2 O10 5_555 . . 79.40(12) yes O5 Na2 O14 5_555 . 3_666 115.55(11) yes O6 Na2 O7 . . 5_555 152.37(11) yes O6 Na2 O10 . . . 63.30(11) yes O6 Na2 O14 . . 3_666 118.42(11) yes O7 Na2 O10 5_555 . . 89.71(12) yes O7 Na2 O14 5_555 . 3_666 59.37(11) yes O10 Na2 O14 . . 3_666 82.67(11) yes O1 Ag2 O4 2_655 . . 67.50(11) yes O1 Ag2 O5 2_655 . 5_555 91.08(12) yes O1 Ag2 O6 2_655 . . 122.72(11) yes O1 Ag2 O7 2_655 . 5_555 83.23(11) yes O1 Ag2 O10 2_655 . . 170.16(12) yes O1 Ag2 O14 2_655 . 3_666 99.45(11) yes O4 Ag2 O5 . . 5_555 110.14(10) yes O4 Ag2 O6 . . . 55.22(10) yes O4 Ag2 O7 . . 5_555 149.20(10) yes O4 Ag2 O10 . . . 117.99(11) yes O4 Ag2 O14 . . 3_666 132.70(10) yes O5 Ag2 O6 5_555 . . 106.93(11) yes O5 Ag2 O7 5_555 . 5_555 59.20(11) yes O5 Ag2 O10 5_555 . . 79.40(12) yes O5 Ag2 O14 5_555 . 3_666 115.55(11) yes O6 Ag2 O7 . . 5_555 152.37(11) yes O6 Ag2 O10 . . . 63.30(11) yes O6 Ag2 O14 . . 3_666 118.42(11) yes O7 Ag2 O10 5_555 . . 89.71(11) yes O7 Ag2 O14 5_555 . 3_666 59.37(11) yes O10 Ag2 O14 . . 3_666 82.67(11) yes O1 Na3 O1 5_455 . 6_555 91.35(16) yes O1 Na3 O3 5_455 . . 140.10(12) yes O1 Na3 O3 5_455 . 2_555 111.15(12) yes O1 Na3 O4 5_455 . 5_455 65.59(13) yes O1 Na3 O4 5_455 . 6_555 74.24(13) yes O1 Na3 O3 6_555 . . 111.15(12) yes O1 Na3 O3 6_555 . 2_555 140.10(12) yes O1 Na3 O4 6_555 . 5_455 74.24(13) yes O1 Na3 O4 6_555 . 6_555 65.59(13) yes O3 Na3 O3 . . 2_555 72.37(16) yes O3 Na3 O4 . . 5_455 150.68(15) yes O3 Na3 O4 . . 6_555 85.36(12) yes O3 Na3 O4 2_555 . 5_455 85.36(12) yes O3 Na3 O4 2_555 . 6_555 150.68(15) yes O4 Na3 O4 5_455 . 6_555 121.31(17) yes O1 Na4 O2 6_555 . . 81.57(12) yes O1 Na4 O5 6_555 . 5_555 112.96(11) yes O1 Na4 O6 6_555 . . 113.84(13) yes O1 Na4 O10 6_555 . . 170.95(13) yes O1 Na4 O14 6_555 . 7_566 92.53(11) yes O2 Na4 O5 . . 5_555 55.77(10) yes O2 Na4 O6 . . . 79.95(12) yes O2 Na4 O10 . . . 107.17(11) yes O2 Na4 O14 . . 7_566 173.71(10) yes O5 Na4 O6 5_555 . . 106.89(12) yes O5 Na4 O10 5_555 . . 71.51(11) yes O5 Na4 O14 5_555 . 7_566 125.61(10) yes O6 Na4 O10 . . . 70.87(12) yes O6 Na4 O14 . . 7_566 104.60(12) yes O10 Na4 O14 . . 7_566 78.64(11) yes O1 Ag4 O2 6_555 . . 81.57(11) yes O1 Ag4 O5 6_555 . 5_555 112.96(11) yes O1 Ag4 O6 6_555 . . 113.84(12) yes O1 Ag4 O10 6_555 . . 170.95(12) yes O1 Ag4 O14 6_555 . 7_566 92.53(11) yes O2 Ag4 O5 . . 5_555 55.77(10) yes O2 Ag4 O6 . . . 79.95(12) yes O2 Ag4 O10 . . . 107.17(11) yes O2 Ag4 O14 . . 7_566 173.71(10) yes O5 Ag4 O6 5_555 . . 106.89(12) yes O5 Ag4 O10 5_555 . . 71.51(11) yes O5 Ag4 O14 5_555 . 7_566 125.61(10) yes O6 Ag4 O10 . . . 70.87(12) yes O6 Ag4 O14 . . 7_566 104.60(11) yes O10 Ag4 O14 . . 7_566 78.64(11) yes #======================================================================= #======================================================================= data_(II) _database_code_depnum_ccdc_archive 'CCDC 748061' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ag2 As8 Fe3 Na5 O28' _chemical_formula_weight 1545.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.9512(3) _cell_length_b 8.5741(2) _cell_length_c 28.8231(8) _cell_angle_alpha 90 _cell_angle_beta 93.9100(12) _cell_angle_gamma 90 _cell_volume 2453.54(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 298 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.1828 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2860 _exptl_absorpt_coefficient_mu 14.223 _exptl_crystal_description plate-like _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.19 _exptl_crystal_size_rad 90 _exptl_crystal_colour yellow _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_device_type 'BRUKER X8' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 54142 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 44.56 _diffrn_reflns_theta_full 42.00 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 8899 _reflns_number_gt 7600 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0311 _refine_ls_wR_factor_gt 0.0320 _refine_ls_R_factor_all 0.0311 _refine_ls_wR_factor_ref 0.0320 _refine_ls_goodness_of_fit_ref 0.95 _refine_ls_goodness_of_fit_gt 0.95 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 7600 _refine_ls_number_parameters 242 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0424 _refine_ls_shift/su_mean 0.0025 _refine_diff_density_max 2.11 _refine_diff_density_min -1.83 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 280(13) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 As 0.050 2.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.797199 2.531 Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369 Ag -0.897 1.102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.29887(2) 0.29537(3) 0.246895(8) Uani 0.00961(5) 8 1 d . . . As2 As 0.22053(2) 0.16121(3) 0.339049(8) Uani 0.00946(5) 8 1 d . . . As3 As 0.51002(2) 0.66302(3) 0.442799(8) Uani 0.00730(4) 8 1 d . . . As4 As 0.41282(2) 0.79512(3) 0.535810(7) Uani 0.00663(4) 8 1 d . . . Fe1 Fe 0 0.12041(6) 0.25 Uani 0.00820(9) 4 1 d . . . Fe2 Fe 0.31699(3) 0.97662(4) 0.436322(11) Uani 0.00714(6) 8 1 d . . . Na1 Na 0.27611(12) 0.38193(13) 0.44619(4) Uani 0.0150(3) 8 1 d . . . Ag2 Ag 0.51604(7) 0.35399(7) 0.354944(19) Uani 0.02656(16) 8 0.35(1) d . . . Na2 Na 0.51604(7) 0.35399(7) 0.354944(19) Uani 0.02656(16) 8 0.65(1) d . . . Na3 Na 0.5 0.0153(4) 0.25 Uani 0.0347(16) 4 0.480(7) d . . . Na3' Na 0.4735(10) 0.0374(7) 0.6880(8) Uani 0.050(4) 8 0.36(2) d . . . Na3'' Na 0.507(2) 0.075(4) 0.6682(7) Uani 0.040(5) 8 0.16(2) d . . . Ag4 Ag 0.78457(19) 0.10763(15) 0.34819(6) Uani 0.0398(4) 8 0.42(1) d . . . Na4 Na 0.78457(19) 0.10763(15) 0.34819(6) Uani 0.0398(4) 8 0.09(1) d . . . Ag4' Ag 0.8018(10) 0.1613(17) 0.35132(13) Uani 0.124(3) 8 0.23(1) d . . . O1 O 0.3741(2) 0.2204(3) 0.20261(7) Uani 0.0168(4) 8 1 d . . . O2 O 0.3620(2) 0.4644(2) 0.26764(7) Uani 0.0159(4) 8 1 d . . . O3 O 0.13042(18) 0.2996(2) 0.23874(7) Uani 0.0149(4) 8 1 d . . . O4 O 0.32958(18) 0.1611(2) 0.29306(6) Uani 0.0133(4) 8 1 d . . . O5 O 0.06432(18) 0.1191(3) 0.31651(6) Uani 0.0149(4) 8 1 d . . . O6 O 0.2364(3) 0.3333(3) 0.36373(8) Uani 0.0239(6) 8 1 d . . . O7 O 0.2761(2) 0.0038(2) 0.36885(6) Uani 0.0162(4) 8 1 d . . . O8 O 0.47733(18) 0.8461(2) 0.42594(7) Uani 0.0130(4) 8 1 d . . . O9 O 0.67612(17) 0.6359(2) 0.45321(7) Uani 0.0130(4) 8 1 d . . . O10 O 0.4322(2) 0.5290(2) 0.41007(6) Uani 0.0139(4) 8 1 d . . . O11 O 0.4458(2) 0.6444(2) 0.49786(6) Uani 0.0126(4) 8 1 d . . . O12 O 0.34131(18) 0.9442(2) 0.50594(6) Uani 0.0109(3) 8 1 d . . . O13 O 0.56051(18) 0.8362(2) 0.56372(7) Uani 0.0134(4) 8 1 d . . . O14 O 0.30963(18) 0.7129(2) 0.57202(6) Uani 0.0120(4) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As1 As 0.00805(8) 0.01182(9) 0.00886(8) -0.00268(7) -0.00011(6) 0.00246(7) As2 As 0.01080(8) 0.01100(9) 0.00623(7) -0.00200(7) -0.00192(6) 0.00169(7) As3 As 0.00684(7) 0.00710(8) 0.00799(8) 0.00036(6) 0.00058(6) -0.00032(6) As4 As 0.00618(7) 0.00702(8) 0.00662(7) -0.00025(6) -0.00008(5) 0.00102(6) Fe1 Fe 0.00715(14) 0.00979(16) 0.00750(14) 0 -0.00080(11) 0 Fe2 Fe 0.00738(10) 0.00679(10) 0.00708(10) 0.00008(8) -0.00072(8) 0.00146(8) Na1 Na 0.0170(5) 0.0085(4) 0.0208(5) -0.0053(3) 0.0101(4) -0.0037(4) Ag2 Ag 0.0357(3) 0.0256(3) 0.0197(2) -0.0049(2) 0.01105(19) -0.00836(18) Na2 Na 0.0357(3) 0.0256(3) 0.0197(2) -0.0049(2) 0.01105(19) -0.00836(18) Na3 Na 0.0141(15) 0.0046(13) 0.087(4) 0 0.019(2) 0 Na3' Na 0.025(3) 0.014(2) 0.106(11) 0.007(2) -0.021(5) -0.025(3) Na3'' Na 0.021(7) 0.062(12) 0.035(8) 0.035(8) -0.014(5) -0.025(8) Ag4 Ag 0.0539(7) 0.0368(7) 0.0264(5) 0.0124(6) -0.0133(4) 0.0117(4) Na4 Na 0.0539(7) 0.0368(7) 0.0264(5) 0.0124(6) -0.0133(4) 0.0117(4) Ag4' Ag 0.146(5) 0.197(7) 0.0239(9) 0.137(5) -0.0206(18) -0.004(2) O1 O 0.0179(8) 0.0193(8) 0.0137(7) -0.0003(7) 0.0047(6) -0.0002(6) O2 O 0.0147(7) 0.0144(7) 0.0186(8) -0.0061(6) 0.0023(6) 0.0001(6) O3 O 0.0082(6) 0.0141(7) 0.0220(8) -0.0013(5) -0.0015(5) 0.0061(6) O4 O 0.0108(6) 0.0168(7) 0.0124(6) 0.0003(6) 0.0013(5) 0.0056(6) O5 O 0.0100(6) 0.0262(9) 0.0083(6) -0.0041(6) -0.0013(5) 0.0023(6) O6 O 0.0397(13) 0.0124(8) 0.0195(9) -0.0043(8) 0.0007(9) -0.0044(7) O7 O 0.0269(9) 0.0123(7) 0.0087(6) 0.0005(6) -0.0043(6) 0.0029(5) O8 O 0.0114(6) 0.0101(6) 0.0178(7) 0.0041(5) 0.0040(5) 0.0046(6) O9 O 0.0072(5) 0.0102(6) 0.0216(8) 0.0013(5) 0.0008(5) 0.0010(6) O10 O 0.0162(7) 0.0141(7) 0.0113(6) -0.0037(6) -0.0002(5) -0.0037(6) O11 O 0.0197(7) 0.0086(6) 0.0101(6) 0.0016(5) 0.0056(5) 0.0003(5) O12 O 0.0135(6) 0.0104(6) 0.0085(6) 0.0041(5) -0.0017(5) 0.0017(5) O13 O 0.0095(6) 0.0101(6) 0.0197(8) -0.0030(5) -0.0059(5) 0.0030(6) O14 O 0.0135(6) 0.0128(7) 0.0102(6) -0.0051(5) 0.0043(5) 0.0000(5) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na1 O6 . . 2.419(3) yes Na1 O9 . 5_445 2.347(2) yes Na1 O9 . 3_666 2.910(2) yes Na1 O10 . . 2.304(2) yes Na1 O12 . 7_566 2.390(2) yes Na1 O13 . 3_666 2.507(2) yes Ag2 O1 . 2_655 2.346(2) yes Ag2 O4 . . 2.9845(19) yes Ag2 O5 . 5_555 2.588(2) yes Ag2 O6 . . 2.817(3) yes Ag2 O7 . 5_555 2.893(2) yes Ag2 O10 . . 2.378(2) yes Ag2 O13 . 3_666 2.997(2) yes Ag2 O14 . 3_666 2.6965(18) yes Na2 O1 . 2_655 2.346(2) yes Na2 O4 . . 2.9845(19) yes Na2 O5 . 5_555 2.588(2) yes Na2 O6 . . 2.817(3) yes Na2 O7 . 5_555 2.893(2) yes Na2 O10 . . 2.378(2) yes Na2 O13 . 3_666 2.997(2) yes Na2 O14 . 3_666 2.6965(17) yes Na3 Na3' . 3_656 1.84(2) yes Na3 Na3' . 4_554 1.84(2) yes Na3 Na3'' . 3_656 2.49(2) yes Na3 Na3'' . 4_554 2.49(2) yes Na3 O1 . . 2.509(3) yes Na3 O1 . 2_655 2.509(3) yes Na3 O3 . 5_545 2.296(4) yes Na3 O3 . 6_545 2.296(4) yes Na3 O4 . . 2.503(3) yes Na3 O4 . 2_655 2.503(3) yes Na3' Na3'' . . 0.75(3) yes Na3' Ag4 . 3_656 2.978(11) yes Na3' Na4 . 3_656 2.978(11) yes Na3' O1 . 4_555 2.470(9) yes Na3' O3 . 7_556 2.789(19) yes Na3' O3 . 8_555 2.493(15) yes Na3' O4 . 3_656 2.624(9) yes Na3' O5 . 7_556 2.971(7) yes Na3' O6 . 7_556 2.719(14) yes Na3'' O3 . 8_555 2.54(2) yes Na3'' O4 . 3_656 2.78(3) yes Na3'' O5 . 7_556 2.76(4) yes Na3'' O6 . 7_556 2.65(3) yes Na3'' O7 . 3_656 2.56(3) yes Na3'' O8 . 3_666 2.81(2) yes Ag4 Ag4' . . 0.498(14) yes Ag4 O1 . 2_655 2.293(3) yes Ag4 O2 . 5_545 2.782(3) yes Ag4 O5 . 1_655 2.990(3) yes Ag4 O6 . 5_545 2.448(3) yes Ag4 O10 . 5_545 2.332(3) yes Ag4 O14 . 3_666 2.971(3) yes Na4 Ag4' . . 0.498(14) yes Na4 O1 . 2_655 2.293(2) yes Na4 O2 . 5_545 2.782(2) yes Na4 O5 . 1_655 2.9900(18) yes Na4 O6 . 5_545 2.448(2) yes Na4 O10 . 5_545 2.3315(18) yes Na4 O14 . 3_666 2.9714(18) yes Ag4' O1 . 2_655 2.317(8) yes Ag4' O3 . 2_655 2.973(8) yes Ag4' O5 . 1_655 2.884(9) yes Ag4' O6 . 5_545 2.914(15) yes Ag4' O7 . 5_555 2.993(15) yes Ag4' O10 . 5_545 2.353(9) yes Ag4' O14 . 3_666 2.759(8) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O6 Na1 O9 . . 5_445 83.57(8) yes O6 Na1 O9 . . 3_666 167.05(8) yes O6 Na1 O10 . . . 73.76(9) yes O6 Na1 O12 . . 7_566 128.41(9) yes O6 Na1 O13 . . 3_666 79.81(8) yes O9 Na1 O9 5_445 . 3_666 84.73(7) yes O9 Na1 O10 5_445 . . 146.50(9) yes O9 Na1 O12 5_445 . 7_566 106.50(8) yes O9 Na1 O13 5_445 . 3_666 67.76(7) yes O9 Na1 O10 3_666 . . 114.19(7) yes O9 Na1 O12 3_666 . 7_566 60.71(6) yes O9 Na1 O13 3_666 . 3_666 90.64(7) yes O10 Na1 O12 . . 7_566 106.89(8) yes O10 Na1 O13 . . 3_666 83.94(8) yes O12 Na1 O13 7_566 . 3_666 151.34(8) yes O1 Ag2 O4 2_655 . . 66.90(6) yes O1 Ag2 O5 2_655 . 5_555 90.98(7) yes O1 Ag2 O6 2_655 . . 122.92(7) yes O1 Ag2 O7 2_655 . 5_555 81.91(7) yes O1 Ag2 O10 2_655 . . 169.14(8) yes O1 Ag2 O13 2_655 . 3_666 116.30(7) yes O1 Ag2 O14 2_655 . 3_666 98.18(7) yes O4 Ag2 O5 . . 5_555 110.91(6) yes O4 Ag2 O6 . . . 56.02(6) yes O4 Ag2 O7 . . 5_555 147.43(6) yes O4 Ag2 O10 . . . 121.13(6) yes O4 Ag2 O13 . . 3_666 89.15(5) yes O4 Ag2 O14 . . 3_666 133.58(6) yes O5 Ag2 O6 5_555 . . 107.89(7) yes O5 Ag2 O7 5_555 . 5_555 58.59(6) yes O5 Ag2 O10 5_555 . . 79.37(7) yes O5 Ag2 O13 5_555 . 3_666 151.33(6) yes O5 Ag2 O14 5_555 . 3_666 113.11(6) yes O6 Ag2 O7 . . 5_555 153.58(7) yes O6 Ag2 O10 . . . 65.54(7) yes O6 Ag2 O13 . . 3_666 65.79(6) yes O6 Ag2 O14 . . 3_666 120.22(7) yes O7 Ag2 O10 5_555 . . 88.77(6) yes O7 Ag2 O13 5_555 . 3_666 113.95(5) yes O7 Ag2 O14 5_555 . 3_666 57.61(6) yes O10 Ag2 O13 . . 3_666 72.61(6) yes O10 Ag2 O14 . . 3_666 81.31(6) yes O13 Ag2 O14 3_666 . 3_666 57.17(5) yes O1 Na2 O4 2_655 . . 66.90(6) yes O1 Na2 O5 2_655 . 5_555 90.98(7) yes O1 Na2 O6 2_655 . . 122.92(7) yes O1 Na2 O7 2_655 . 5_555 81.91(7) yes O1 Na2 O10 2_655 . . 169.14(7) yes O1 Na2 O13 2_655 . 3_666 116.30(6) yes O1 Na2 O14 2_655 . 3_666 98.18(6) yes O4 Na2 O5 . . 5_555 110.91(5) yes O4 Na2 O6 . . . 56.02(6) yes O4 Na2 O7 . . 5_555 147.43(5) yes O4 Na2 O10 . . . 121.13(6) yes O4 Na2 O13 . . 3_666 89.15(5) yes O4 Na2 O14 . . 3_666 133.58(6) yes O5 Na2 O6 5_555 . . 107.89(6) yes O5 Na2 O7 5_555 . 5_555 58.59(6) yes O5 Na2 O10 5_555 . . 79.37(6) yes O5 Na2 O13 5_555 . 3_666 151.33(6) yes O5 Na2 O14 5_555 . 3_666 113.11(6) yes O6 Na2 O7 . . 5_555 153.58(6) yes O6 Na2 O10 . . . 65.54(7) yes O6 Na2 O13 . . 3_666 65.79(6) yes O6 Na2 O14 . . 3_666 120.22(6) yes O7 Na2 O10 5_555 . . 88.77(6) yes O7 Na2 O13 5_555 . 3_666 113.95(5) yes O7 Na2 O14 5_555 . 3_666 57.61(5) yes O10 Na2 O13 . . 3_666 72.61(6) yes O10 Na2 O14 . . 3_666 81.31(6) yes O13 Na2 O14 3_666 . 3_666 57.17(5) yes Na3' Na3 Na3' 3_656 . 4_554 151.6(4) yes Na3' Na3 Na3'' 3_656 . 3_656 10.5(7) yes Na3' Na3 Na3'' 3_656 . 4_554 146.2(9) yes Na3' Na3 O1 3_656 . . 137.1(3) yes Na3' Na3 O1 3_656 . 2_655 67.1(3) yes Na3' Na3 O3 3_656 . 5_545 84.0(3) yes Na3' Na3 O3 3_656 . 6_545 73.2(3) yes Na3' Na3 O4 3_656 . . 72.5(3) yes Na3' Na3 O4 3_656 . 2_655 123.1(3) yes Na3' Na3 Na3'' 4_554 . 3_656 146.2(9) yes Na3' Na3 Na3'' 4_554 . 4_554 10.5(7) yes Na3' Na3 O1 4_554 . . 67.1(3) yes Na3' Na3 O1 4_554 . 2_655 137.1(3) yes Na3' Na3 O3 4_554 . 5_545 73.2(3) yes Na3' Na3 O3 4_554 . 6_545 84.0(3) yes Na3' Na3 O4 4_554 . . 123.1(3) yes Na3' Na3 O4 4_554 . 2_655 72.5(3) yes Na3'' Na3 Na3'' 3_656 . 4_554 143.8(12) yes Na3'' Na3 O1 3_656 . . 133.5(7) yes Na3'' Na3 O1 3_656 . 2_655 75.3(7) yes Na3'' Na3 O3 3_656 . 5_545 86.4(8) yes Na3'' Na3 O3 3_656 . 6_545 64.1(7) yes Na3'' Na3 O4 3_656 . . 67.7(7) yes Na3'' Na3 O4 3_656 . 2_655 133.6(6) yes Na3'' Na3 O1 4_554 . . 75.3(7) yes Na3'' Na3 O1 4_554 . 2_655 133.5(7) yes Na3'' Na3 O3 4_554 . 5_545 64.1(7) yes Na3'' Na3 O3 4_554 . 6_545 86.4(8) yes Na3'' Na3 O4 4_554 . . 133.6(6) yes Na3'' Na3 O4 4_554 . 2_655 67.7(7) yes O1 Na3 O1 . . 2_655 90.99(14) yes O1 Na3 O3 . . 5_545 138.94(8) yes O1 Na3 O3 . . 6_545 112.07(7) yes O1 Na3 O4 . . . 65.79(9) yes O1 Na3 O4 . . 2_655 73.14(10) yes O1 Na3 O3 2_655 . 5_545 112.07(7) yes O1 Na3 O3 2_655 . 6_545 138.94(8) yes O1 Na3 O4 2_655 . . 73.14(10) yes O1 Na3 O4 2_655 . 2_655 65.79(9) yes O3 Na3 O3 5_545 . 6_545 72.60(13) yes O3 Na3 O4 5_545 . . 151.79(13) yes O3 Na3 O4 5_545 . 2_655 85.62(7) yes O3 Na3 O4 6_545 . . 85.62(7) yes O3 Na3 O4 6_545 . 2_655 151.79(13) yes O4 Na3 O4 . . 2_655 120.09(16) yes Na3 Na3' Na3'' 3_656 . . 143(2) yes Na3 Na3' Ag4 3_656 . 3_656 107.4(5) yes Na3 Na3' Na4 3_656 . 3_656 107.4(5) yes Na3 Na3' O1 3_656 . 4_555 69.4(5) yes Na3 Na3' O3 3_656 . 7_556 54.9(5) yes Na3 Na3' O3 3_656 . 8_555 61.8(5) yes Na3 Na3' O4 3_656 . 3_656 65.4(4) yes Na3 Na3' O5 3_656 . 7_556 107.1(7) yes Na3 Na3' O6 3_656 . 7_556 133.2(7) yes Na3'' Na3' Ag4 . . 3_656 109(2) yes Na3'' Na3' Na4 . . 3_656 109(2) yes Na3'' Na3' O1 . . 4_555 136(3) yes Na3'' Na3' O3 . . 7_556 125(3) yes Na3'' Na3' O3 . . 8_555 85(2) yes Na3'' Na3' O4 . . 3_656 94(2) yes Na3'' Na3' O5 . . 7_556 67(3) yes Na3'' Na3' O6 . . 7_556 77(2) yes Ag4 Na3' Na4 3_656 . 3_656 0 yes Ag4 Na3' O1 3_656 . 4_555 48.70(17) yes Ag4 Na3' O3 3_656 . 7_556 96.8(4) yes Ag4 Na3' O3 3_656 . 8_555 158.5(7) yes Ag4 Na3' O4 3_656 . 3_656 114.6(2) yes Ag4 Na3' O5 3_656 . 7_556 107.1(3) yes Ag4 Na3' O6 3_656 . 7_556 50.6(2) yes Na4 Na3' O1 3_656 . 4_555 48.70(17) yes Na4 Na3' O3 3_656 . 7_556 96.8(4) yes Na4 Na3' O3 3_656 . 8_555 158.5(7) yes Na4 Na3' O4 3_656 . 3_656 114.6(2) yes Na4 Na3' O5 3_656 . 7_556 107.1(3) yes Na4 Na3' O6 3_656 . 7_556 50.6(2) yes O1 Na3' O3 4_555 . 7_556 98.4(6) yes O1 Na3' O3 4_555 . 8_555 130.1(9) yes O1 Na3' O4 4_555 . 3_656 71.7(2) yes O1 Na3' O5 4_555 . 7_556 147.5(5) yes O1 Na3' O6 4_555 . 7_556 99.0(4) yes O3 Na3' O3 7_556 . 8_555 61.6(4) yes O3 Na3' O4 7_556 . 3_656 118.5(8) yes O3 Na3' O5 7_556 . 7_556 58.9(2) yes O3 Na3' O6 7_556 . 7_556 84.3(3) yes O3 Na3' O4 8_555 . 3_656 79.2(4) yes O3 Na3' O5 8_555 . 7_556 62.77(19) yes O3 Na3' O6 8_555 . 7_556 121.3(3) yes O4 Na3' O5 3_656 . 7_556 138.0(4) yes O4 Na3' O6 3_656 . 7_556 156.0(8) yes O5 Na3' O6 7_556 . 7_556 58.76(19) yes Na3 Na3'' Na3' 3_656 . . 26.5(17) yes Na3 Na3'' O3 3_656 . 8_555 54.3(4) yes Na3 Na3'' O4 3_656 . 3_656 56.4(6) yes Na3 Na3'' O5 3_656 . 7_556 96.9(9) yes Na3 Na3'' O6 3_656 . 7_556 109.7(9) yes Na3 Na3'' O7 3_656 . 3_656 113.1(10) yes Na3 Na3'' O8 3_656 . 3_666 175.6(15) yes Na3' Na3'' O3 . . 8_555 78(2) yes Na3' Na3'' O4 . . 3_656 70(2) yes Na3' Na3'' O5 . . 7_556 99(3) yes Na3' Na3'' O6 . . 7_556 87(2) yes Na3' Na3'' O7 . . 3_656 129(3) yes Na3' Na3'' O8 . . 3_666 153(3) yes O3 Na3'' O4 8_555 . 3_656 75.5(6) yes O3 Na3'' O5 8_555 . 7_556 65.5(8) yes O3 Na3'' O6 8_555 . 7_556 122.1(12) yes O3 Na3'' O7 8_555 . 3_656 94.0(8) yes O3 Na3'' O8 8_555 . 3_666 127.9(12) yes O4 Na3'' O5 3_656 . 7_556 141.0(9) yes O4 Na3'' O6 3_656 . 7_556 148.3(13) yes O4 Na3'' O7 3_656 . 3_656 59.4(6) yes O4 Na3'' O8 3_656 . 3_666 119.6(10) yes O5 Na3'' O6 7_556 . 7_556 62.2(7) yes O5 Na3'' O7 7_556 . 3_656 123.3(12) yes O5 Na3'' O8 7_556 . 3_666 87.5(9) yes O6 Na3'' O7 7_556 . 3_656 135.2(8) yes O6 Na3'' O8 7_556 . 3_666 72.7(6) yes O7 Na3'' O8 3_656 . 3_666 63.8(5) yes Na3' Ag4 Ag4' 3_656 . . 136.8(12) yes Na3' Ag4 O1 3_656 . 2_655 54.0(3) yes Na3' Ag4 O2 3_656 . 5_545 78.7(4) yes Na3' Ag4 O5 3_656 . 1_655 134.9(4) yes Na3' Ag4 O6 3_656 . 5_545 59.2(2) yes Na3' Ag4 O10 3_656 . 5_545 129.1(3) yes Na3' Ag4 O14 3_656 . 3_666 100.2(4) yes Ag4' Ag4 O1 . . 2_655 86.5(10) yes Ag4' Ag4 O2 . . 5_545 116.6(7) yes Ag4' Ag4 O5 . . 1_655 73.0(11) yes Ag4' Ag4 O6 . . 5_545 157.8(7) yes Ag4' Ag4 O10 . . 5_545 86.4(9) yes Ag4' Ag4 O14 . . 3_666 60.2(8) yes O1 Ag4 O2 2_655 . 5_545 82.59(8) yes O1 Ag4 O5 2_655 . 1_655 113.96(9) yes O1 Ag4 O6 2_655 . 5_545 112.78(11) yes O1 Ag4 O10 2_655 . 5_545 168.82(11) yes O1 Ag4 O14 2_655 . 3_666 92.06(8) yes O2 Ag4 O5 5_545 . 1_655 56.14(7) yes O2 Ag4 O6 5_545 . 5_545 78.30(8) yes O2 Ag4 O10 5_545 . 5_545 108.35(9) yes O2 Ag4 O14 5_545 . 3_666 174.07(8) yes O5 Ag4 O6 1_655 . 5_545 106.58(10) yes O5 Ag4 O10 1_655 . 5_545 72.05(8) yes O5 Ag4 O14 1_655 . 3_666 124.67(8) yes O6 Ag4 O10 5_545 . 5_545 72.74(9) yes O6 Ag4 O14 5_545 . 3_666 106.27(9) yes O10 Ag4 O14 5_545 . 3_666 76.90(7) yes Na3' Na4 Ag4' 3_656 . . 136.8(12) yes Na3' Na4 O1 3_656 . 2_655 54.0(3) yes Na3' Na4 O2 3_656 . 5_545 78.7(4) yes Na3' Na4 O5 3_656 . 1_655 134.9(4) yes Na3' Na4 O6 3_656 . 5_545 59.2(2) yes Na3' Na4 O10 3_656 . 5_545 129.1(3) yes Na3' Na4 O14 3_656 . 3_666 100.2(4) yes Ag4' Na4 O1 . . 2_655 86.5(10) yes Ag4' Na4 O2 . . 5_545 116.6(7) yes Ag4' Na4 O5 . . 1_655 73.0(11) yes Ag4' Na4 O6 . . 5_545 157.8(7) yes Ag4' Na4 O10 . . 5_545 86.4(9) yes Ag4' Na4 O14 . . 3_666 60.2(8) yes O1 Na4 O2 2_655 . 5_545 82.59(7) yes O1 Na4 O5 2_655 . 1_655 113.96(6) yes O1 Na4 O6 2_655 . 5_545 112.78(8) yes O1 Na4 O10 2_655 . 5_545 168.82(7) yes O1 Na4 O14 2_655 . 3_666 92.06(6) yes O2 Na4 O5 5_545 . 1_655 56.14(6) yes O2 Na4 O6 5_545 . 5_545 78.30(7) yes O2 Na4 O10 5_545 . 5_545 108.35(6) yes O2 Na4 O14 5_545 . 3_666 174.07(5) yes O5 Na4 O6 1_655 . 5_545 106.58(8) yes O5 Na4 O10 1_655 . 5_545 72.05(6) yes O5 Na4 O14 1_655 . 3_666 124.67(5) yes O6 Na4 O10 5_545 . 5_545 72.74(8) yes O6 Na4 O14 5_545 . 3_666 106.27(7) yes O10 Na4 O14 5_545 . 3_666 76.90(6) yes Ag4 Ag4' Na4 . . . 0 yes Ag4 Ag4' O1 . . 2_655 81.1(9) yes Ag4 Ag4' O3 . . 2_655 107.9(5) yes Ag4 Ag4' O5 . . 1_655 97.5(12) yes Ag4 Ag4' O6 . . 5_545 18.5(6) yes Ag4 Ag4' O7 . . 5_555 155.0(13) yes Ag4 Ag4' O10 . . 5_545 81.4(11) yes Ag4 Ag4' O14 . . 3_666 110.7(9) yes Na4 Ag4' O1 . . 2_655 81.1(9) yes Na4 Ag4' O3 . . 2_655 107.9(5) yes Na4 Ag4' O5 . . 1_655 97.5(12) yes Na4 Ag4' O6 . . 5_545 18.5(6) yes Na4 Ag4' O7 . . 5_555 155.0(13) yes Na4 Ag4' O10 . . 5_545 81.4(11) yes Na4 Ag4' O14 . . 3_666 110.7(9) yes O1 Ag4' O3 2_655 . 2_655 62.16(17) yes O1 Ag4' O5 2_655 . 1_655 117.07(19) yes O1 Ag4' O6 2_655 . 5_545 97.4(4) yes O1 Ag4' O7 2_655 . 5_555 80.2(4) yes O1 Ag4' O10 2_655 . 5_545 160.5(6) yes O1 Ag4' O14 2_655 . 3_666 97.2(4) yes O3 Ag4' O5 2_655 . 1_655 58.77(15) yes O3 Ag4' O6 2_655 . 5_545 123.9(3) yes O3 Ag4' O7 2_655 . 5_555 77.5(3) yes O3 Ag4' O10 2_655 . 5_545 132.4(4) yes O3 Ag4' O14 2_655 . 3_666 132.1(5) yes O5 Ag4' O6 1_655 . 5_545 97.9(4) yes O5 Ag4' O7 1_655 . 5_555 105.8(4) yes O5 Ag4' O10 1_655 . 5_545 73.8(3) yes O5 Ag4' O14 1_655 . 3_666 138.7(3) yes O6 Ag4' O7 5_545 . 5_555 154.6(3) yes O6 Ag4' O10 5_545 . 5_545 64.1(3) yes O6 Ag4' O14 5_545 . 3_666 100.0(3) yes O7 Ag4' O10 5_555 . 5_545 113.6(3) yes O7 Ag4' O14 5_555 . 3_666 55.8(2) yes O10 Ag4' O14 5_545 . 3_666 81.04(13) yes #======================================================================= #======================================================================= data_(III) _database_code_depnum_ccdc_archive 'CCDC 748062' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ag5 Fe3 Na2 O28 P8' _chemical_formula_weight 1448.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.5375(3) _cell_length_b 8.3886(3) _cell_length_c 28.0971(9) _cell_angle_alpha 90 _cell_angle_beta 93.6230(18) _cell_angle_gamma 90 _cell_volume 2243.45(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 298 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.2876 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2716 _exptl_absorpt_coefficient_mu 6.899 _exptl_crystal_description plate-like _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _exptl_crystal_size_rad 90 _exptl_crystal_colour yellow _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_device_type 'BRUKER X8' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 54056 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 36.55 _diffrn_reflns_theta_full 36.55 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_sigmaI/netI 0.0162 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 5520 _reflns_number_gt 4784 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0262 _refine_ls_wR_factor_gt 0.0264 _refine_ls_R_factor_all 0.0262 _refine_ls_wR_factor_ref 0.0264 _refine_ls_goodness_of_fit_ref 0.93 _refine_ls_goodness_of_fit_gt 0.93 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4784 _refine_ls_number_parameters 255 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0186 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 1.58 _refine_diff_density_min -2.11 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 231(17) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.4345 1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149 Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369 Ag -0.897 1.102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.25863(6) 0.38934(6) 0.44259(2) Uani 0.02471(13) 8 0.258(12) d . . . Na1 Na 0.25863(6) 0.38934(6) 0.44259(2) Uani 0.02471(13) 8 0.742(12) d . . . Na3 Na 0.5 0.9874(12) 0.25 Uani 0.050(6) 4 0.156(11) d . . . Ag2 Ag 0.50999(3) 0.33905(3) 0.356060(8) Uani 0.02877(7) 8 0.818(14) d . . . Na2 Na 0.50999(3) 0.33905(3) 0.356060(8) Uani 0.02877(7) 8 0.182(14) d . . . Ag3' Ag 0.5045(4) 0.9194(4) 0.32907(8) Uani 0.0470(8) 8 0.240(8) d . . . Ag3'' Ag 0.5396(5) 0.9540(7) 0.3108(3) Uani 0.0456(10) 8 0.20(2) d . . . Ag3''' Ag 0.5222(3) 0.9363(3) 0.31503(11) Uani 0.0313(6) 8 0.32(2) d . . . Ag4 Ag 0.2974(5) 0.6376(8) 0.34993(14) Uani 0.0853(14) 8 0.211(14) d . . . Ag4' Ag 0.2997(2) 0.5977(2) 0.34803(8) Uani 0.0353(4) 8 0.290(7) d . . . Ag4'' Ag 0.2810(7) 0.6504(8) 0.35694(15) Uani 0.0541(12) 8 0.163(13) d . . . P1 P 0.29827(5) 0.26689(6) 0.246852(18) Uani 0.00878(11) 8 1 d . . . P2 P 0.22340(5) 0.14331(6) 0.336696(17) Uani 0.00872(11) 8 1 d . . . P3 P 0.50757(5) 0.66253(6) 0.443900(17) Uani 0.00741(10) 8 1 d . . . P4 P 0.41675(5) 0.79009(6) 0.534120(17) Uani 0.00657(10) 8 1 d . . . Fe1 Fe 0 0.08787(5) 0.25 Uani 0.00819(8) 4 1 d . . . Fe2 Fe 0.31620(3) 0.97438(3) 0.437120(10) Uani 0.00709(6) 8 1 d . . . O1 O 0.37325(17) 0.1970(2) 0.20614(6) Uani 0.0153(4) 8 1 d . . . O2 O 0.35767(16) 0.42554(19) 0.26508(6) Uani 0.0131(4) 8 1 d . . . O3 O 0.13795(15) 0.27165(19) 0.23725(6) Uani 0.0119(3) 8 1 d . . . O4 O 0.32142(15) 0.14453(19) 0.29162(5) Uani 0.0103(3) 8 1 d . . . O5 O 0.07463(15) 0.0975(2) 0.31735(5) Uani 0.0134(4) 8 1 d . . . O6 O 0.2299(2) 0.3059(2) 0.35875(6) Uani 0.0176(4) 8 1 d . . . O7 O 0.28814(17) 0.00845(19) 0.36709(5) Uani 0.0127(4) 8 1 d . . . O8 O 0.47991(15) 0.83279(18) 0.42619(5) Uani 0.0109(3) 8 1 d . . . O9 O 0.66502(15) 0.63185(18) 0.45225(6) Uani 0.0120(3) 8 1 d . . . O10 O 0.43111(17) 0.5369(2) 0.41467(6) Uani 0.0135(4) 8 1 d . . . O11 O 0.44819(16) 0.65492(18) 0.49640(5) Uani 0.0105(3) 8 1 d . . . O12 O 0.34641(15) 0.92906(18) 0.50735(5) Uani 0.0096(3) 8 1 d . . . O13 O 0.55573(15) 0.83612(18) 0.55970(6) Uani 0.0121(3) 8 1 d . . . O14 O 0.32167(15) 0.71065(18) 0.56867(5) Uani 0.0100(3) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 Ag 0.0218(2) 0.0184(2) 0.0353(3) -0.00674(17) 0.01307(19) -0.00870(19) Na1 Na 0.0218(2) 0.0184(2) 0.0353(3) -0.00674(17) 0.01307(19) -0.00870(19) Na3 Na 0.017(5) 0.001(3) 0.136(16) 0 0.033(7) 0 Ag2 Ag 0.04113(14) 0.03047(12) 0.01526(9) -0.01743(11) 0.00628(9) -0.00515(8) Na2 Na 0.04113(14) 0.03047(12) 0.01526(9) -0.01743(11) 0.00628(9) -0.00515(8) Ag3' Ag 0.0401(12) 0.0650(18) 0.0336(10) 0.0407(14) -0.0149(7) -0.0224(10) Ag3'' Ag 0.0331(13) 0.0069(7) 0.097(3) 0.0010(8) 0.0095(11) 0.0024(9) Ag3''' Ag 0.0276(8) 0.0133(9) 0.0506(14) 0.0039(6) -0.0173(10) -0.0074(8) Ag4 Ag 0.092(2) 0.152(4) 0.0115(11) 0.105(2) -0.0017(10) 0.0081(14) Ag4' Ag 0.0418(7) 0.0436(6) 0.0191(6) 0.0011(7) -0.0093(5) 0.0146(5) Ag4'' Ag 0.063(2) 0.087(2) 0.0106(11) 0.026(2) -0.0137(14) -0.0076(10) P1 P 0.00709(17) 0.01015(19) 0.00905(18) -0.00209(15) 0.00000(14) 0.00124(15) P2 P 0.00882(18) 0.00980(19) 0.00736(17) -0.00006(15) -0.00099(14) 0.00086(15) P3 P 0.00612(17) 0.00709(18) 0.00910(18) 0.00078(14) 0.00105(14) 0.00035(15) P4 P 0.00553(16) 0.00657(17) 0.00755(17) -0.00053(14) -0.00002(13) 0.00087(14) Fe1 Fe 0.00674(14) 0.00888(15) 0.00873(14) 0 -0.00114(11) 0 Fe2 Fe 0.00617(10) 0.00691(10) 0.00812(10) 0.00007(8) 0.00000(8) 0.00110(8) O1 O 0.0156(7) 0.0186(7) 0.0121(6) -0.0010(6) 0.0039(5) -0.0016(5) O2 O 0.0115(6) 0.0111(6) 0.0167(6) -0.0043(5) 0.0012(5) -0.0007(5) O3 O 0.0080(5) 0.0118(6) 0.0157(6) -0.0019(5) -0.0019(5) 0.0040(5) O4 O 0.0081(5) 0.0123(6) 0.0106(5) 0.0003(4) 0.0006(4) 0.0027(5) O5 O 0.0080(5) 0.0228(7) 0.0094(5) -0.0023(5) -0.0008(4) 0.0022(5) O6 O 0.0253(8) 0.0116(7) 0.0160(7) -0.0007(6) 0.0021(6) -0.0026(5) O7 O 0.0166(6) 0.0128(6) 0.0083(5) 0.0020(5) -0.0019(5) 0.0026(5) O8 O 0.0102(6) 0.0090(6) 0.0139(6) 0.0027(4) 0.0032(5) 0.0032(5) O9 O 0.0061(5) 0.0098(6) 0.0201(7) 0.0021(4) 0.0016(5) 0.0018(5) O10 O 0.0153(6) 0.0129(6) 0.0123(6) -0.0028(5) -0.0004(5) -0.0028(5) O11 O 0.0138(6) 0.0091(6) 0.0090(5) 0.0017(5) 0.0036(4) 0.0000(4) O12 O 0.0106(5) 0.0095(6) 0.0086(5) 0.0023(4) -0.0011(4) 0.0017(4) O13 O 0.0078(5) 0.0105(6) 0.0173(6) -0.0029(4) -0.0043(5) 0.0022(5) O14 O 0.0093(5) 0.0110(6) 0.0100(5) -0.0032(4) 0.0024(4) 0.0006(5) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 O6 . . 2.4563(18) yes Ag1 O8 . 5_445 2.7110(15) yes Ag1 O9 . 5_445 2.3595(16) yes Ag1 O10 . . 2.2398(17) yes Ag1 O12 . 7_566 2.3411(16) yes Ag1 O13 . 3_666 2.5943(16) yes Na1 O6 . . 2.4563(17) yes Na1 O8 . 5_445 2.7110(15) yes Na1 O9 . 5_445 2.3595(15) yes Na1 O10 . . 2.2398(16) yes Na1 O12 . 7_566 2.3411(15) yes Na1 O13 . 3_666 2.5943(15) yes Na3 Ag3' . . 2.292(4) yes Na3 Ag3' . 2_655 2.292(4) yes Na3 Ag3'' . . 1.748(8) yes Na3 Ag3'' . 2_655 1.748(8) yes Na3 Ag3''' . . 1.876(4) yes Na3 Ag3''' . 2_655 1.876(4) yes Na3 O1 . 1_565 2.425(7) yes Na3 O1 . 2_665 2.425(7) yes Na3 O3 . 5_555 2.279(8) yes Na3 O3 . 6_555 2.279(8) yes Na3 O4 . 1_565 2.501(5) yes Na3 O4 . 2_665 2.501(5) yes Ag2 Ag4' . . 2.954(2) yes Ag2 O1 . 2_655 2.4414(17) yes Ag2 O2 . . 2.9499(16) yes Ag2 O4 . . 2.9604(15) yes Ag2 O5 . 5_555 2.5194(18) yes Ag2 O6 . . 2.6919(19) yes Ag2 O10 . . 2.4879(16) yes Ag2 O13 . 3_666 2.8881(16) yes Ag2 O14 . 3_666 2.6066(14) yes Na2 Ag4' . . 2.954(2) yes Na2 O1 . 2_655 2.4414(17) yes Na2 O2 . . 2.9499(16) yes Na2 O4 . . 2.9604(14) yes Na2 O5 . 5_555 2.5194(17) yes Na2 O6 . . 2.6919(19) yes Na2 O10 . . 2.4879(16) yes Na2 O13 . 3_666 2.8881(16) yes Na2 O14 . 3_666 2.6066(14) yes Ag3' Ag3'' . . 0.694(8) yes Ag3' Ag3''' . . 0.461(4) yes Ag3' O1 . 2_665 2.811(4) yes Ag3' O3 . 6_555 2.556(3) yes Ag3' O4 . 1_565 2.737(4) yes Ag3' O5 . 5_555 2.807(4) yes Ag3' O6 . 5_555 2.448(4) yes Ag3' O7 . 1_565 2.497(4) yes Ag3' O8 . . 2.848(3) yes Ag3'' Ag3''' . . 0.257(7) yes Ag3'' Ag4' . 5_555 2.894(6) yes Ag3'' O1 . 2_665 2.263(6) yes Ag3'' O3 . 5_555 2.781(7) yes Ag3'' O3 . 6_555 2.596(6) yes Ag3'' O4 . 1_565 2.652(6) yes Ag3'' O6 . 5_555 2.519(6) yes Ag3'' O7 . 1_565 2.990(6) yes Ag4 Ag4' . . 0.340(7) yes Ag4 Ag4'' . . 0.281(7) yes Ag4 O1 . 6_555 2.249(5) yes Ag4 O3 . 6_555 2.799(5) yes Ag4 O5 . 5_555 2.872(5) yes Ag4 O6 . . 2.871(7) yes Ag4 O10 . . 2.314(5) yes Ag4 O14 . 7_566 2.910(5) yes Ag4' Ag4'' . . 0.544(6) yes Ag4' O1 . 6_555 2.326(3) yes Ag4' O2 . . 2.826(3) yes Ag4' O3 . 6_555 2.899(3) yes Ag4' O5 . 5_555 2.812(3) yes Ag4' O6 . . 2.560(3) yes Ag4' O10 . . 2.245(3) yes Ag4'' O1 . 6_555 2.264(5) yes Ag4'' O3 . 6_555 2.982(5) yes Ag4'' O6 . . 2.932(7) yes Ag4'' O10 . . 2.301(6) yes Ag4'' O14 . 7_566 2.635(6) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O6 Ag1 O8 . . 5_445 74.82(6) yes O6 Ag1 O9 . . 5_445 80.17(6) yes O6 Ag1 O10 . . . 82.05(6) yes O6 Ag1 O12 . . 7_566 137.36(6) yes O6 Ag1 O13 . . 3_666 78.66(6) yes O8 Ag1 O9 5_445 . 5_445 59.02(5) yes O8 Ag1 O10 5_445 . . 140.46(6) yes O8 Ag1 O12 5_445 . 7_566 76.33(5) yes O8 Ag1 O13 5_445 . 3_666 122.12(5) yes O9 Ag1 O10 5_445 . . 146.92(6) yes O9 Ag1 O12 5_445 . 7_566 110.31(6) yes O9 Ag1 O13 5_445 . 3_666 66.38(5) yes O10 Ag1 O12 . . 7_566 101.68(6) yes O10 Ag1 O13 . . 3_666 82.92(6) yes O12 Ag1 O13 7_566 . 3_666 143.90(5) yes O6 Na1 O8 . . 5_445 74.82(5) yes O6 Na1 O9 . . 5_445 80.17(6) yes O6 Na1 O10 . . . 82.05(6) yes O6 Na1 O12 . . 7_566 137.36(5) yes O6 Na1 O13 . . 3_666 78.66(5) yes O8 Na1 O9 5_445 . 5_445 59.02(5) yes O8 Na1 O10 5_445 . . 140.46(5) yes O8 Na1 O12 5_445 . 7_566 76.33(5) yes O8 Na1 O13 5_445 . 3_666 122.12(5) yes O9 Na1 O10 5_445 . . 146.92(6) yes O9 Na1 O12 5_445 . 7_566 110.31(5) yes O9 Na1 O13 5_445 . 3_666 66.38(5) yes O10 Na1 O12 . . 7_566 101.68(6) yes O10 Na1 O13 . . 3_666 82.92(5) yes O12 Na1 O13 7_566 . 3_666 143.90(5) yes Ag3' Na3 Ag3' . . 2_655 151.2(5) yes Ag3' Na3 Ag3'' . . . 12.4(2) yes Ag3' Na3 Ag3'' . . 2_655 153.8(5) yes Ag3' Na3 Ag3''' . . . 5.51(13) yes Ag3' Na3 Ag3''' . . 2_655 151.8(5) yes Ag3' Na3 O1 . . 1_565 130.6(3) yes Ag3' Na3 O1 . . 2_665 73.11(13) yes Ag3' Na3 O3 . . 5_555 88.8(3) yes Ag3' Na3 O3 . . 6_555 68.0(2) yes Ag3' Na3 O4 . . 1_565 69.49(11) yes Ag3' Na3 O4 . . 2_665 127.78(16) yes Ag3' Na3 Ag3'' 2_655 . . 153.8(5) yes Ag3' Na3 Ag3'' 2_655 . 2_655 12.4(2) yes Ag3' Na3 Ag3''' 2_655 . . 151.8(5) yes Ag3' Na3 Ag3''' 2_655 . 2_655 5.51(13) yes Ag3' Na3 O1 2_655 . 1_565 73.11(13) yes Ag3' Na3 O1 2_655 . 2_665 130.6(3) yes Ag3' Na3 O3 2_655 . 5_555 68.0(2) yes Ag3' Na3 O3 2_655 . 6_555 88.8(3) yes Ag3' Na3 O4 2_655 . 1_565 127.78(16) yes Ag3' Na3 O4 2_655 . 2_665 69.49(11) yes Ag3'' Na3 Ag3'' . . 2_655 161.6(7) yes Ag3'' Na3 Ag3''' . . . 7.1(2) yes Ag3'' Na3 Ag3''' . . 2_655 156.8(6) yes Ag3'' Na3 O1 . . 1_565 133.0(4) yes Ag3'' Na3 O1 . . 2_665 63.2(3) yes Ag3'' Na3 O3 . . 5_555 86.3(3) yes Ag3'' Na3 O3 . . 6_555 79.1(3) yes Ag3'' Na3 O4 . . 1_565 74.9(2) yes Ag3'' Na3 O4 . . 2_665 115.4(3) yes Ag3'' Na3 Ag3''' 2_655 . . 156.8(6) yes Ag3'' Na3 Ag3''' 2_655 . 2_655 7.1(2) yes Ag3'' Na3 O1 2_655 . 1_565 63.2(3) yes Ag3'' Na3 O1 2_655 . 2_665 133.0(4) yes Ag3'' Na3 O3 2_655 . 5_555 79.1(3) yes Ag3'' Na3 O3 2_655 . 6_555 86.3(3) yes Ag3'' Na3 O4 2_655 . 1_565 115.4(3) yes Ag3'' Na3 O4 2_655 . 2_665 74.9(2) yes Ag3''' Na3 Ag3''' . . 2_655 153.6(6) yes Ag3''' Na3 O1 . . 1_565 133.1(3) yes Ag3''' Na3 O1 . . 2_665 69.43(16) yes Ag3''' Na3 O3 . . 5_555 86.6(3) yes Ag3''' Na3 O3 . . 6_555 72.3(2) yes Ag3''' Na3 O4 . . 1_565 72.75(13) yes Ag3''' Na3 O4 . . 2_665 122.51(18) yes Ag3''' Na3 O1 2_655 . 1_565 69.43(16) yes Ag3''' Na3 O1 2_655 . 2_665 133.1(3) yes Ag3''' Na3 O3 2_655 . 5_555 72.3(2) yes Ag3''' Na3 O3 2_655 . 6_555 86.6(3) yes Ag3''' Na3 O4 2_655 . 1_565 122.51(18) yes Ag3''' Na3 O4 2_655 . 2_665 72.75(13) yes O1 Na3 O1 1_565 . 2_665 87.1(3) yes O1 Na3 O3 1_565 . 5_555 140.34(7) yes O1 Na3 O3 1_565 . 6_555 112.42(6) yes O1 Na3 O4 1_565 . 1_565 61.54(18) yes O1 Na3 O4 1_565 . 2_665 73.3(2) yes O1 Na3 O3 2_665 . 5_555 112.42(6) yes O1 Na3 O3 2_665 . 6_555 140.34(7) yes O1 Na3 O4 2_665 . 1_565 73.3(2) yes O1 Na3 O4 2_665 . 2_665 61.54(18) yes O3 Na3 O3 5_555 . 6_555 74.9(3) yes O3 Na3 O4 5_555 . 1_565 155.3(3) yes O3 Na3 O4 5_555 . 2_665 85.87(7) yes O3 Na3 O4 6_555 . 1_565 85.87(7) yes O3 Na3 O4 6_555 . 2_665 155.3(3) yes O4 Na3 O4 1_565 . 2_665 116.4(4) yes Ag4' Ag2 O1 . . 2_655 129.95(6) yes Ag4' Ag2 O2 . . . 57.20(5) yes Ag4' Ag2 O4 . . . 88.56(5) yes Ag4' Ag2 O5 . . 5_555 61.21(6) yes Ag4' Ag2 O6 . . . 53.69(6) yes Ag4' Ag2 O10 . . . 47.80(5) yes Ag4' Ag2 O13 . . 3_666 104.77(5) yes Ag4' Ag2 O14 . . 3_666 124.05(5) yes O1 Ag2 O2 2_655 . . 73.84(5) yes O1 Ag2 O4 2_655 . . 65.17(5) yes O1 Ag2 O5 2_655 . 5_555 88.62(6) yes O1 Ag2 O6 2_655 . . 117.90(5) yes O1 Ag2 O10 2_655 . . 165.98(6) yes O1 Ag2 O13 2_655 . 3_666 118.08(5) yes O1 Ag2 O14 2_655 . 3_666 102.55(5) yes O2 Ag2 O4 . . . 50.11(4) yes O2 Ag2 O5 . . 5_555 62.28(5) yes O2 Ag2 O6 . . . 67.32(5) yes O2 Ag2 O10 . . . 104.87(5) yes O2 Ag2 O13 . . 3_666 135.63(4) yes O2 Ag2 O14 . . 3_666 170.65(5) yes O4 Ag2 O5 . . 5_555 111.47(5) yes O4 Ag2 O6 . . . 52.74(5) yes O4 Ag2 O10 . . . 125.11(5) yes O4 Ag2 O13 . . 3_666 93.78(4) yes O4 Ag2 O14 . . 3_666 136.66(5) yes O5 Ag2 O6 5_555 . . 111.81(5) yes O5 Ag2 O10 5_555 . . 78.71(5) yes O5 Ag2 O13 5_555 . 3_666 149.69(5) yes O5 Ag2 O14 5_555 . 3_666 109.44(5) yes O6 Ag2 O10 . . . 73.04(5) yes O6 Ag2 O13 . . 3_666 69.95(5) yes O6 Ag2 O14 . . 3_666 121.48(5) yes O10 Ag2 O13 . . 3_666 72.94(5) yes O10 Ag2 O14 . . 3_666 76.48(5) yes O13 Ag2 O14 3_666 . 3_666 53.72(4) yes Ag4' Na2 O1 . . 2_655 129.95(6) yes Ag4' Na2 O2 . . . 57.20(5) yes Ag4' Na2 O4 . . . 88.56(5) yes Ag4' Na2 O5 . . 5_555 61.21(5) yes Ag4' Na2 O6 . . . 53.69(5) yes Ag4' Na2 O10 . . . 47.80(5) yes Ag4' Na2 O13 . . 3_666 104.77(5) yes Ag4' Na2 O14 . . 3_666 124.05(5) yes O1 Na2 O2 2_655 . . 73.84(5) yes O1 Na2 O4 2_655 . . 65.17(5) yes O1 Na2 O5 2_655 . 5_555 88.62(5) yes O1 Na2 O6 2_655 . . 117.90(5) yes O1 Na2 O10 2_655 . . 165.98(6) yes O1 Na2 O13 2_655 . 3_666 118.08(5) yes O1 Na2 O14 2_655 . 3_666 102.55(5) yes O2 Na2 O4 . . . 50.11(4) yes O2 Na2 O5 . . 5_555 62.28(5) yes O2 Na2 O6 . . . 67.32(5) yes O2 Na2 O10 . . . 104.87(5) yes O2 Na2 O13 . . 3_666 135.63(4) yes O2 Na2 O14 . . 3_666 170.65(4) yes O4 Na2 O5 . . 5_555 111.47(4) yes O4 Na2 O6 . . . 52.74(5) yes O4 Na2 O10 . . . 125.11(5) yes O4 Na2 O13 . . 3_666 93.78(4) yes O4 Na2 O14 . . 3_666 136.66(4) yes O5 Na2 O6 5_555 . . 111.81(5) yes O5 Na2 O10 5_555 . . 78.71(5) yes O5 Na2 O13 5_555 . 3_666 149.69(5) yes O5 Na2 O14 5_555 . 3_666 109.44(5) yes O6 Na2 O10 . . . 73.04(5) yes O6 Na2 O13 . . 3_666 69.95(5) yes O6 Na2 O14 . . 3_666 121.48(5) yes O10 Na2 O13 . . 3_666 72.94(5) yes O10 Na2 O14 . . 3_666 76.48(5) yes O13 Na2 O14 3_666 . 3_666 53.72(4) yes Na3 Ag3' Ag3'' . . . 32.7(5) yes Na3 Ag3' Ag3''' . . . 23.0(5) yes Na3 Ag3' O1 . . 2_665 55.6(2) yes Na3 Ag3' O3 . . 6_555 55.8(2) yes Na3 Ag3' O4 . . 1_565 58.87(18) yes Na3 Ag3' O5 . . 5_555 96.6(3) yes Na3 Ag3' O6 . . 5_555 112.92(16) yes Na3 Ag3' O7 . . 1_565 112.01(17) yes Na3 Ag3' O8 . . . 174.19(16) yes Ag3'' Ag3' Ag3''' . . . 11.1(6) yes Ag3'' Ag3' O1 . . 2_665 33.2(6) yes Ag3'' Ag3' O3 . . 6_555 85.5(6) yes Ag3'' Ag3' O4 . . 1_565 75.7(5) yes Ag3'' Ag3' O5 . . 5_555 100.7(6) yes Ag3'' Ag3' O6 . . 5_555 87.8(5) yes Ag3'' Ag3' O7 . . 1_565 129.9(6) yes Ag3'' Ag3' O8 . . . 152.7(6) yes Ag3''' Ag3' O1 . . 2_665 42.5(5) yes Ag3''' Ag3' O3 . . 6_555 74.4(5) yes Ag3''' Ag3' O4 . . 1_565 73.6(5) yes Ag3''' Ag3' O5 . . 5_555 95.3(5) yes Ag3''' Ag3' O6 . . 5_555 92.9(6) yes Ag3''' Ag3' O7 . . 1_565 129.2(6) yes Ag3''' Ag3' O8 . . . 162.8(6) yes O1 Ag3' O3 2_665 . 6_555 110.99(10) yes O1 Ag3' O4 2_665 . 1_565 64.02(9) yes O1 Ag3' O5 2_665 . 5_555 130.43(13) yes O1 Ag3' O6 2_665 . 5_555 93.87(12) yes O1 Ag3' O7 2_665 . 1_565 105.97(13) yes O1 Ag3' O8 2_665 . . 127.56(12) yes O3 Ag3' O4 6_555 . 1_565 75.96(9) yes O3 Ag3' O5 6_555 . 5_555 64.37(9) yes O3 Ag3' O6 6_555 . 5_555 118.32(14) yes O3 Ag3' O7 6_555 . 1_565 92.36(12) yes O3 Ag3' O8 6_555 . . 120.16(13) yes O4 Ag3' O5 1_565 . 5_555 140.33(12) yes O4 Ag3' O6 1_565 . 5_555 157.57(16) yes O4 Ag3' O7 1_565 . 1_565 55.51(8) yes O4 Ag3' O8 1_565 . . 117.08(12) yes O5 Ag3' O6 5_555 . 5_555 56.99(9) yes O5 Ag3' O7 5_555 . 1_565 123.19(14) yes O5 Ag3' O8 5_555 . . 84.35(10) yes O6 Ag3' O7 5_555 . 1_565 134.58(11) yes O6 Ag3' O8 5_555 . . 72.43(9) yes O7 Ag3' O8 1_565 . . 63.00(8) yes Na3 Ag3'' Ag3' . . . 134.9(7) yes Na3 Ag3'' Ag3''' . . . 116.0(17) yes Na3 Ag3'' Ag4' . . 5_555 114.4(3) yes Na3 Ag3'' O1 . . 2_665 73.1(4) yes Na3 Ag3'' O3 . . 5_555 54.9(3) yes Na3 Ag3'' O3 . . 6_555 59.5(3) yes Na3 Ag3'' O4 . . 1_565 65.6(3) yes Na3 Ag3'' O6 . . 5_555 134.9(4) yes Na3 Ag3'' O7 . . 1_565 111.2(2) yes Ag3' Ag3'' Ag3''' . . . 20.2(13) yes Ag3' Ag3'' Ag4' . . 5_555 110.4(6) yes Ag3' Ag3'' O1 . . 2_665 137.1(7) yes Ag3' Ag3'' O3 . . 5_555 121.4(6) yes Ag3' Ag3'' O3 . . 6_555 79.0(5) yes Ag3' Ag3'' O4 . . 1_565 89.6(5) yes Ag3' Ag3'' O6 . . 5_555 76.3(6) yes Ag3' Ag3'' O7 . . 1_565 39.8(5) yes Ag3''' Ag3'' Ag4' . . 5_555 129.5(17) yes Ag3''' Ag3'' O1 . . 2_665 150.8(16) yes Ag3''' Ag3'' O3 . . 5_555 106.5(16) yes Ag3''' Ag3'' O3 . . 6_555 58.8(16) yes Ag3''' Ag3'' O4 . . 1_565 85.5(14) yes Ag3''' Ag3'' O6 . . 5_555 86.0(15) yes Ag3''' Ag3'' O7 . . 1_565 44.1(14) yes Ag4' Ag3'' O1 5_555 . 2_665 51.90(12) yes Ag4' Ag3'' O3 5_555 . 5_555 100.14(18) yes Ag4' Ag3'' O3 5_555 . 6_555 161.7(3) yes Ag4' Ag3'' O4 5_555 . 1_565 117.8(2) yes Ag4' Ag3'' O6 5_555 . 5_555 55.94(12) yes Ag4' Ag3'' O7 5_555 . 1_565 116.3(2) yes O1 Ag3'' O3 2_665 . 5_555 101.2(3) yes O1 Ag3'' O3 2_665 . 6_555 131.1(3) yes O1 Ag3'' O4 2_665 . 1_565 73.05(17) yes O1 Ag3'' O6 2_665 . 5_555 107.2(2) yes O1 Ag3'' O7 2_665 . 1_565 106.9(2) yes O3 Ag3'' O3 5_555 . 6_555 61.91(16) yes O3 Ag3'' O4 5_555 . 1_565 118.5(3) yes O3 Ag3'' O6 5_555 . 5_555 81.99(17) yes O3 Ag3'' O7 5_555 . 1_565 142.8(2) yes O3 Ag3'' O4 6_555 . 1_565 76.81(16) yes O3 Ag3'' O6 6_555 . 5_555 114.3(2) yes O3 Ag3'' O7 6_555 . 1_565 81.17(15) yes O4 Ag3'' O6 1_565 . 5_555 159.3(3) yes O4 Ag3'' O7 1_565 . 1_565 50.96(11) yes O6 Ag3'' O7 5_555 . 1_565 111.5(3) yes Ag4' Ag4 Ag4'' . . . 122(2) yes Ag4' Ag4 O1 . . 6_555 99.1(8) yes Ag4' Ag4 O3 . . 6_555 103.8(8) yes Ag4' Ag4 O5 . . 5_555 76.4(9) yes Ag4' Ag4 O6 . . . 22.4(8) yes Ag4' Ag4 O10 . . . 74.2(8) yes Ag4' Ag4 O14 . . 7_566 125.9(9) yes Ag4'' Ag4 O1 . . 6_555 89.7(15) yes Ag4'' Ag4 O3 . . 6_555 128.6(18) yes Ag4'' Ag4 O5 . . 5_555 146.6(16) yes Ag4'' Ag4 O6 . . . 99.9(19) yes Ag4'' Ag4 O10 . . . 83.9(14) yes Ag4'' Ag4 O14 . . 7_566 11.0(15) yes O1 Ag4 O3 6_555 . 6_555 59.18(11) yes O1 Ag4 O5 6_555 . 5_555 116.30(17) yes O1 Ag4 O6 6_555 . . 96.8(2) yes O1 Ag4 O10 6_555 . . 166.0(3) yes O1 Ag4 O14 6_555 . 7_566 98.76(19) yes O3 Ag4 O5 6_555 . 5_555 60.67(10) yes O3 Ag4 O6 6_555 . . 121.88(19) yes O3 Ag4 O10 6_555 . . 133.9(2) yes O3 Ag4 O14 6_555 . 7_566 129.1(2) yes O5 Ag4 O6 5_555 . . 97.48(19) yes O5 Ag4 O10 5_555 . . 74.65(14) yes O5 Ag4 O14 5_555 . 7_566 135.62(18) yes O6 Ag4 O10 . . . 72.17(18) yes O6 Ag4 O14 . . 7_566 104.79(16) yes O10 Ag4 O14 . . 7_566 76.40(12) yes Ag2 Ag4' Na2 . . . 0 yes Ag2 Ag4' Ag3'' . . 5_445 106.50(13) yes Ag2 Ag4' Ag4 . . . 139.6(9) yes Ag2 Ag4' Ag4'' . . . 143.4(6) yes Ag2 Ag4' O1 . . 6_555 139.71(9) yes Ag2 Ag4' O2 . . . 61.33(5) yes Ag2 Ag4' O3 . . 6_555 105.02(8) yes Ag2 Ag4' O5 . . 5_555 51.75(5) yes Ag2 Ag4' O6 . . . 57.92(6) yes Ag2 Ag4' O10 . . . 55.17(6) yes Na2 Ag4' Ag3'' . . 5_445 106.50(13) yes Na2 Ag4' Ag4 . . . 139.6(9) yes Na2 Ag4' Ag4'' . . . 143.4(6) yes Na2 Ag4' O1 . . 6_555 139.71(9) yes Na2 Ag4' O2 . . . 61.33(5) yes Na2 Ag4' O3 . . 6_555 105.02(8) yes Na2 Ag4' O5 . . 5_555 51.75(5) yes Na2 Ag4' O6 . . . 57.92(6) yes Na2 Ag4' O10 . . . 55.17(6) yes Ag3'' Ag4' Ag4 5_445 . . 113.9(9) yes Ag3'' Ag4' Ag4'' 5_445 . . 101.9(7) yes Ag3'' Ag4' O1 5_445 . 6_555 49.94(14) yes Ag3'' Ag4' O2 5_445 . . 72.35(15) yes Ag3'' Ag4' O3 5_445 . 6_555 97.29(16) yes Ag3'' Ag4' O5 5_445 . 5_555 133.13(16) yes Ag3'' Ag4' O6 5_445 . . 54.60(13) yes Ag3'' Ag4' O10 5_445 . . 128.86(17) yes Ag4 Ag4' Ag4'' . . . 26.0(10) yes Ag4 Ag4' O1 . . 6_555 72.6(8) yes Ag4 Ag4' O2 . . . 130.6(8) yes Ag4 Ag4' O3 . . 6_555 69.7(8) yes Ag4 Ag4' O5 . . 5_555 96.8(9) yes Ag4 Ag4' O6 . . . 154.7(9) yes Ag4 Ag4' O10 . . . 97.5(8) yes Ag4'' Ag4' O1 . . 6_555 76.7(6) yes Ag4'' Ag4' O2 . . . 151.9(6) yes Ag4'' Ag4' O3 . . 6_555 93.6(6) yes Ag4'' Ag4' O5 . . 5_555 118.8(7) yes Ag4'' Ag4' O6 . . . 128.9(7) yes Ag4'' Ag4' O10 . . . 89.0(6) yes O1 Ag4' O2 6_555 . . 79.11(8) yes O1 Ag4' O3 6_555 . 6_555 56.86(7) yes O1 Ag4' O5 6_555 . 5_555 115.86(10) yes O1 Ag4' O6 6_555 . . 103.90(10) yes O1 Ag4' O10 6_555 . . 164.19(12) yes O2 Ag4' O3 . . 6_555 60.96(6) yes O2 Ag4' O5 . . 5_555 60.78(6) yes O2 Ag4' O6 . . . 70.98(7) yes O2 Ag4' O10 . . . 116.34(10) yes O3 Ag4' O5 6_555 . 5_555 60.20(6) yes O3 Ag4' O6 6_555 . . 130.32(9) yes O3 Ag4' O10 6_555 . . 132.13(11) yes O5 Ag4' O6 5_555 . . 106.86(9) yes O5 Ag4' O10 5_555 . . 76.90(8) yes O6 Ag4' O10 . . . 79.64(8) yes Ag4 Ag4'' Ag4' . . . 32.0(16) yes Ag4 Ag4'' O1 . . 6_555 83.2(14) yes Ag4 Ag4'' O3 . . 6_555 47.2(16) yes Ag4 Ag4'' O6 . . . 74.7(18) yes Ag4 Ag4'' O10 . . . 89.2(15) yes Ag4 Ag4'' O14 . . 7_566 167.8(17) yes Ag4' Ag4'' O1 . . 6_555 89.8(6) yes Ag4' Ag4'' O3 . . 6_555 75.9(6) yes Ag4' Ag4'' O6 . . . 42.8(6) yes Ag4' Ag4'' O10 . . . 77.3(6) yes Ag4' Ag4'' O14 . . 7_566 151.0(7) yes O1 Ag4'' O3 6_555 . 6_555 55.85(11) yes O1 Ag4'' O6 6_555 . . 94.8(2) yes O1 Ag4'' O10 6_555 . . 165.4(3) yes O1 Ag4'' O14 6_555 . 7_566 106.8(3) yes O3 Ag4'' O6 6_555 . . 113.85(17) yes O3 Ag4'' O10 6_555 . . 125.6(3) yes O3 Ag4'' O14 6_555 . 7_566 133.1(2) yes O6 Ag4'' O10 . . . 71.14(17) yes O6 Ag4'' O14 . . 7_566 110.6(2) yes O10 Ag4'' O14 . . 7_566 82.51(14) yes #======================================================================= #======================================================================= data_(IV) _database_code_depnum_ccdc_archive 'CCDC 748063' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ag5 Fe3 Na2 O28 P8' _chemical_formula_weight 1448.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.551(5) _cell_length_b 8.3631(15) _cell_length_c 30.064(6) _cell_angle_alpha 90 _cell_angle_beta 111.890(3) _cell_angle_gamma 90 _cell_volume 6661(2) _cell_formula_units_Z 12 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 100 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.3322 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 8148 _exptl_absorpt_coefficient_mu 6.97 _exptl_crystal_description plate-like _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _exptl_crystal_size_rad 90 _exptl_crystal_colour yellow _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_device_type 'BRUKER SMART CCD 1K' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 21371 _diffrn_reflns_theta_min 2.48 _diffrn_reflns_theta_max 28.75 _diffrn_reflns_theta_full 26.07 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_av_R_equivalents 0.0849 _diffrn_reflns_av_sigmaI/netI 0.1301 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 7483 _reflns_number_gt 2803 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_gt 0.0566 _refine_ls_R_factor_all 0.0545 _refine_ls_wR_factor_ref 0.0566 _refine_ls_goodness_of_fit_ref 2.71 _refine_ls_goodness_of_fit_gt 2.71 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2803 _refine_ls_number_parameters 358 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0204 _refine_ls_shift/su_mean 0.0033 _refine_diff_density_max 1.75 _refine_diff_density_min -1.71 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 163(45) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.4345 1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149 Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369 Ag -0.897 1.102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1a Ag 0.1520(2) 0.6362(8) 0.4440(2) Uiso 0.009(2) 8 0.176(12) d . . . Na1a Na 0.1520(2) 0.6362(8) 0.4440(2) Uiso 0.009(2) 8 0.824(12) d . . . Ag1b Ag 0.4853(2) 0.6365(8) 0.4444(2) Uani 0.012(2) 8 0.185(13) d . . . Na1b Na 0.4853(2) 0.6365(8) 0.4444(2) Uani 0.012(2) 8 0.815(13) d . . . Ag1c Ag 0.8154(2) 0.6431(8) 0.4400(2) Uiso 0.003(2) 8 0.135(12) d . . . Na1c Na 0.8154(2) 0.6431(8) 0.4400(2) Uiso 0.003(2) 8 0.865(12) d . . . Ag2a Ag 0.53912(9) 0.5932(3) 0.35571(9) Uani 0.0130(10) 8 0.953(13) d . . . Na2a Na 0.53912(9) 0.5932(3) 0.35571(9) Uani 0.0130(10) 8 0.047(13) d . . . Ag2b Ag 0.20915(9) 0.5823(3) 0.35691(9) Uani 0.0112(9) 8 0.939(13) d . . . Na2b Na 0.20915(9) 0.5823(3) 0.35691(9) Uani 0.0112(9) 8 0.061(13) d . . . Ag2c Ag 0.86724(10) 0.6026(3) 0.35486(10) Uani 0.0131(10) 8 0.888(13) d . . . Na2c Na 0.86724(10) 0.6026(3) 0.35486(10) Uani 0.0131(10) 8 0.112(13) d . . . Na3 Na 0.5 0.248(3) 0.25 Uiso 0.0029 4 0.553(12) d . . . Ag3a Ag 0.5305(3) 0.1863(11) 0.3200(4) Uani 0.078(4) 8 0.447(12) d . . . Ag3b Ag 0.19925(19) 0.1927(7) 0.3169(2) Uani 0.0245(13) 8 0.882(10) d . . . Ag3c Ag 0.86149(10) 0.1774(4) 0.32540(13) Uani 0.0283(12) 8 0.849(10) d . . . Ag4a Ag 0.12893(10) 0.8503(4) 0.34844(10) Uani 0.0111(10) 8 0.782(10) d . . . Ag4b Ag 0.7030(4) 0.3714(17) 0.1497(4) Uani 0.094(6) 8 0.439(15) d . . . Ag4c Ag 0.46596(10) 0.8869(5) 0.35233(11) Uani 0.0241(10) 8 0.826(10) d . . . Fe1 Fe 0 0.3486(7) 0.25 Uiso 0.0058(12) 4 1 d . . . Fe2 Fe 0.33292(16) 0.3432(4) 0.25113(16) Uani 0.0068(9) 8 1 d . . . Fe3 Fe 0.16786(14) 0.2236(5) 0.43645(15) Uiso 0.0055(8) 8 1 d . . . Fe4 Fe 0.50103(14) 0.2259(5) 0.43688(15) Uani 0.0065(13) 8 1 d . . . Fe5 Fe 0.83467(14) 0.2235(5) 0.43723(15) Uani 0.0049(13) 8 1 d . . . P1 P 0.0983(3) 0.5227(9) 0.2465(3) Uiso 0.0039(15) 8 1 d . . . P2 P 0.4308(3) 0.5271(9) 0.2474(3) Uiso 0.0071(16) 8 1 d . . . P3 P 0.7655(3) 0.5192(9) 0.2464(3) Uiso 0.0062(15) 8 1 d . . . P4 P 0.1044(3) 0.3993(10) 0.3370(3) Uiso 0.0080(15) 8 1 d . . . P5 P 0.4374(2) 0.3987(10) 0.3378(3) Uiso 0.0061(16) 8 1 d . . . P6 P 0.7694(2) 0.3945(9) 0.3359(3) Uiso 0.0046(14) 8 1 d . . . P7 P 0.9006(2) 0.9111(9) 0.4441(3) Uiso 0.0046(16) 8 1 d . . . P8 P 0.2339(3) 0.9121(9) 0.4435(3) Uiso 0.0036(15) 8 1 d . . . P9 P 0.5675(3) 0.9148(9) 0.4438(3) Uiso 0.0066(15) 8 1 d . . . P10 P 0.2333(3) 0.0403(9) 0.5337(3) Uiso 0.0050(15) 8 1 d . . . P11 P 0.5671(3) 0.0388(8) 0.5348(3) Uiso 0.0047(15) 8 1 d . . . P12 P 0.8997(3) 0.0398(9) 0.5342(3) Uiso 0.0059(15) 8 1 d . . . O1 O 0.1099(6) 0.455(2) 0.2044(6) Uiso 0.004(4) 8 1 d . . . O2 O 0.4420(7) 0.454(2) 0.2063(7) Uiso 0.011(4) 8 1 d . . . O3 O 0.7771(6) 0.449(2) 0.2066(7) Uiso 0.004(4) 8 1 d . . . O4 O 0.1249(7) 0.681(2) 0.2651(7) Uiso 0.009(4) 8 1 d . . . O5 O 0.4579(7) 0.685(2) 0.2657(7) Uiso 0.011(4) 8 1 d . . . O6 O 0.7909(6) 0.680(2) 0.2660(7) Uiso 0.008(4) 8 1 d . . . O7 O 0.0435(7) 0.528(2) 0.2378(8) Uiso 0.010(4) 8 1 d . . . O8 O 0.3743(7) 0.532(2) 0.2391(7) Uiso 0.008(4) 8 1 d . . . O9 O 0.7077(7) 0.527(2) 0.2355(8) Uiso 0.008(4) 8 1 d . . . O10 O 0.1208(6) 0.401(2) 0.2898(7) Uiso 0.005(4) 8 1 d . . . O11 O 0.4537(6) 0.402(2) 0.2917(7) Uiso 0.008(4) 8 1 d . . . O12 O 0.7869(6) 0.392(2) 0.2910(7) Uiso 0.011(4) 8 1 d . . . O13 O 0.0480(6) 0.358(2) 0.3178(6) Uiso 0.005(4) 8 1 d . . . O14 O 0.3810(7) 0.355(3) 0.3180(7) Uiso 0.013(4) 8 1 d . . . O15 O 0.7132(6) 0.350(2) 0.3169(6) Uiso 0.005(4) 8 1 d . . . O16 O 0.1181(6) 0.556(2) 0.3602(7) Uiso 0.008(4) 8 1 d . . . O17 O 0.4467(7) 0.562(2) 0.3594(7) Uiso 0.010(4) 8 1 d . . . O18 O 0.7787(7) 0.558(2) 0.3596(7) Uiso 0.014(5) 8 1 d . . . O19 O 0.1349(6) 0.259(2) 0.3654(7) Uiso 0.003(4) 8 1 d . . . O20 O 0.4677(7) 0.260(2) 0.3679(7) Uiso 0.009(4) 8 1 d . . . O21 O 0.8009(7) 0.259(2) 0.3660(8) Uiso 0.013(5) 8 1 d . . . O22 O 0.2183(6) 0.086(2) 0.4253(7) Uiso 0.009(4) 8 1 d . . . O23 O 0.5518(6) 0.082(2) 0.4266(7) Uiso 0.006(4) 8 1 d . . . O24 O 0.8861(6) 0.081(2) 0.4258(7) Uiso 0.005(4) 8 1 d . . . O25 O 0.2889(5) 0.885(2) 0.4523(6) Uiso 0.000(3) 8 1 d . . . O26 O 0.6226(6) 0.882(2) 0.4515(7) Uiso 0.006(4) 8 1 d . . . O27 O 0.9566(6) 0.878(2) 0.4541(7) Uiso 0.010(4) 8 1 d . . . O28 O 0.2000(7) 0.784(2) 0.4145(7) Uiso 0.010(4) 8 1 d . . . O29 O 0.5306(7) 0.790(2) 0.4140(7) Uiso 0.008(4) 8 1 d . . . O30 O 0.8665(7) 0.786(2) 0.4151(7) Uiso 0.012(4) 8 1 d . . . O31 O 0.2316(6) 0.910(2) 0.4961(6) Uiso 0.003(4) 8 1 d . . . O32 O 0.5654(6) 0.901(2) 0.4970(7) Uiso 0.007(4) 8 1 d . . . O33 O 0.8959(6) 0.904(2) 0.4961(6) Uiso 0.002(4) 8 1 d . . . O34 O 0.2006(6) 0.178(2) 0.5071(7) Uiso 0.010(4) 8 1 d . . . O35 O 0.5350(6) 0.182(2) 0.5079(6) Uiso 0.006(4) 8 1 d . . . O36 O 0.8689(6) 0.178(2) 0.5077(6) Uiso 0.005(4) 8 1 d . . . O37 O 0.2887(6) 0.087(2) 0.5589(7) Uiso 0.004(4) 8 1 d . . . O38 O 0.6218(7) 0.081(2) 0.5602(7) Uiso 0.011(5) 8 1 d . . . O39 O 0.9552(7) 0.086(2) 0.5607(7) Uiso 0.010(5) 8 1 d . . . O40 O 0.2122(7) 0.960(2) 0.5682(7) Uiso 0.004(4) 8 1 d . . . O41 O 0.5462(7) 0.961(2) 0.5702(8) Uiso 0.009(4) 8 1 d . . . O42 O 0.8803(6) 0.961(2) 0.5690(7) Uiso 0.0005 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1b Ag 0.014(3) 0.011(4) 0.015(4) -0.012(2) 0.010(3) -0.009(2) Na1b Na 0.014(3) 0.011(4) 0.015(4) -0.012(2) 0.010(3) -0.009(2) Ag2a Ag 0.0153(12) 0.0159(16) 0.0086(16) -0.0090(11) 0.0054(11) -0.0044(11) Na2a Na 0.0153(12) 0.0159(16) 0.0086(16) -0.0090(11) 0.0054(11) -0.0044(11) Ag2b Ag 0.0166(13) 0.0137(14) 0.0036(15) -0.0074(10) 0.0040(10) -0.0017(10) Na2b Na 0.0166(13) 0.0137(14) 0.0036(15) -0.0074(10) 0.0040(10) -0.0017(10) Ag2c Ag 0.0205(15) 0.0140(14) 0.0062(15) -0.0119(11) 0.0065(11) -0.0042(11) Na2c Na 0.0205(15) 0.0140(14) 0.0062(15) -0.0119(11) 0.0065(11) -0.0042(11) Ag3a Ag 0.049(5) 0.045(6) 0.093(8) 0.019(4) -0.027(5) -0.031(5) Ag3b Ag 0.0088(13) 0.0115(17) 0.044(2) 0.0031(11) -0.0004(13) -0.0114(16) Ag3c Ag 0.0064(14) 0.0225(19) 0.043(2) 0.0078(13) -0.0065(13) -0.0248(16) Ag4a Ag 0.0082(13) 0.0202(16) 0.0038(15) 0.0070(11) 0.0009(10) 0.0062(12) Ag4b Ag 0.086(9) 0.108(12) 0.070(8) -0.013(7) 0.009(6) -0.023(8) Ag4c Ag 0.0119(12) 0.052(2) 0.0054(13) 0.0197(14) -0.000776 0.0086(14) Fe2 Fe 0.0052(13) 0.0082(14) 0.0053(14) -0.0005(19) -0.0001(10) 0.000(2) Fe4 Fe 0.0051(17) 0.0067(19) 0.008(2) -0.0015(14) 0.0028(16) 0.0017(16) Fe5 Fe 0.0068(18) 0.0058(18) 0.002(2) 0.0010(15) 0.0012(15) -0.0009(15) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1a O16 . . 2.43(2) yes Ag1a O23 . 5_455 2.749(19) yes Ag1a O25 . 7_566 2.947(17) yes Ag1a O26 . 5_445 2.33(2) yes Ag1a O28 . . 2.26(2) yes Ag1a O36 . 3_666 2.35(2) yes Ag1a O37 . 7_556 2.54(2) yes Na1a O16 . . 2.431(19) yes Na1a O23 . 5_455 2.749(18) yes Na1a O25 . 7_566 2.947(15) yes Na1a O26 . 5_445 2.329(19) yes Na1a O28 . . 2.26(2) yes Na1a O36 . 3_666 2.35(2) yes Na1a O37 . 7_556 2.543(19) yes Ag1b O17 . . 2.46(2) yes Ag1b O24 . 5_455 2.715(19) yes Ag1b O27 . 5_445 2.36(2) yes Ag1b O27 . 7_666 2.882(19) yes Ag1b O29 . . 2.24(2) yes Ag1b O35 . 3_666 2.31(2) yes Ag1b O39 . 7_656 2.56(2) yes Na1b O17 . . 2.458(19) yes Na1b O24 . 5_455 2.715(18) yes Na1b O27 . 5_445 2.36(2) yes Na1b O27 . 7_666 2.882(18) yes Na1b O29 . . 2.24(2) yes Na1b O35 . 3_666 2.31(2) yes Na1b O39 . 7_656 2.56(2) yes Ag1c O18 . . 2.36(2) yes Ag1c O22 . 5_555 2.68(2) yes Ag1c O25 . 5_545 2.365(19) yes Ag1c O30 . . 2.22(2) yes Ag1c O34 . 3_666 2.35(2) yes Ag1c O38 . 7_656 2.60(2) yes Na1c O18 . . 2.36(2) yes Na1c O22 . 5_555 2.684(19) yes Na1c O25 . 5_545 2.365(17) yes Na1c O30 . . 2.22(2) yes Na1c O34 . 3_666 2.35(2) yes Na1c O38 . 7_656 2.60(2) yes Ag2a O2 . 2_655 2.42(2) yes Ag2a O5 . . 2.934(17) yes Ag2a O11 . . 2.951(17) yes Ag2a O13 . 5_555 2.547(19) yes Ag2a O17 . . 2.69(2) yes Ag2a O19 . 5_555 2.982(19) yes Ag2a O29 . . 2.48(2) yes Ag2a O39 . 7_656 2.88(2) yes Ag2a O42 . 7_666 2.595(15) yes Na2a O2 . 2_655 2.42(2) yes Na2a O5 . . 2.934(17) yes Na2a O11 . . 2.951(17) yes Na2a O13 . 5_555 2.547(19) yes Na2a O17 . . 2.69(2) yes Na2a O19 . 5_555 2.982(18) yes Na2a O29 . . 2.48(2) yes Na2a O39 . 7_656 2.88(2) yes Na2a O42 . 7_666 2.595(15) yes Ag2b O3 . 2_655 2.37(2) yes Ag2b O10 . . 2.991(16) yes Ag2b O15 . 5_455 2.564(18) yes Ag2b O16 . . 2.65(2) yes Ag2b O21 . 5_455 2.93(2) yes Ag2b O28 . . 2.50(2) yes Ag2b O37 . 7_556 2.88(2) yes Ag2b O40 . 7_566 2.544(16) yes Na2b O3 . 2_655 2.37(2) yes Na2b O10 . . 2.991(16) yes Na2b O15 . 5_455 2.564(18) yes Na2b O16 . . 2.65(2) yes Na2b O21 . 5_455 2.93(2) yes Na2b O28 . . 2.50(2) yes Na2b O37 . 7_556 2.88(2) yes Na2b O40 . 7_566 2.544(16) yes Ag2c Ag4b . 6_655 2.981(14) yes Ag2c O1 . 2_655 2.45(2) yes Ag2c O6 . . 2.823(17) yes Ag2c O12 . . 2.963(18) yes Ag2c O14 . 5_555 2.48(2) yes Ag2c O18 . . 2.61(2) yes Ag2c O30 . . 2.38(2) yes Ag2c O38 . 7_656 2.90(2) yes Ag2c O41 . 7_666 2.705(17) yes Na2c Ag4b . 6_655 2.981(14) yes Na2c O1 . 2_655 2.45(2) yes Na2c O6 . . 2.823(16) yes Na2c O12 . . 2.963(17) yes Na2c O14 . 5_555 2.48(2) yes Na2c O18 . . 2.61(2) yes Na2c O30 . . 2.38(2) yes Na2c O38 . 7_656 2.90(2) yes Na2c O41 . 7_666 2.705(17) yes Na3 Ag3a . . 2.022(12) yes Na3 Ag3a . 2_655 2.022(12) yes Na3 O2 . . 2.41(2) yes Na3 O2 . 2_655 2.41(2) yes Na3 O7 . 5_545 2.32(3) yes Na3 O7 . 6_545 2.32(3) yes Na3 O11 . . 2.49(2) yes Na3 O11 . 2_655 2.49(2) yes Ag3a Ag4a . 5_545 2.953(9) yes Ag3a O2 . 2_655 2.59(2) yes Ag3a O7 . 5_545 2.95(3) yes Ag3a O7 . 6_545 2.549(19) yes Ag3a O11 . . 2.72(2) yes Ag3a O13 . 5_545 2.80(2) yes Ag3a O16 . 5_545 2.581(18) yes Ag3a O20 . . 2.76(3) yes Ag3b Ag4b . 2_655 2.991(14) yes Ag3b O3 . 2_655 2.43(2) yes Ag3b O8 . 6_545 2.536(18) yes Ag3b O9 . 5_445 2.90(2) yes Ag3b O10 . . 2.711(18) yes Ag3b O15 . 5_445 2.895(19) yes Ag3b O18 . 5_445 2.427(19) yes Ag3b O19 . . 2.79(2) yes Ag3c O1 . 2_655 2.721(19) yes Ag3c O9 . 6_645 2.477(18) yes Ag3c O12 . . 2.678(19) yes Ag3c O14 . 5_545 2.78(2) yes Ag3c O17 . 5_545 2.458(18) yes Ag3c O21 . . 2.55(2) yes Ag3c O24 . . 2.95(2) yes Ag4a O2 . 6_555 2.252(17) yes Ag4a O4 . . 2.84(2) yes Ag4a O15 . 5_455 2.90(2) yes Ag4a O16 . . 2.523(19) yes Ag4a O28 . . 2.316(16) yes Ag4b O3 . . 2.264(18) yes Ag4b O6 . 6_645 2.94(3) yes Ag4b O9 . . 2.85(3) yes Ag4b O14 . 2_655 2.91(3) yes Ag4b O18 . 6_645 2.71(3) yes Ag4b O30 . 6_645 2.32(2) yes Ag4b O40 . 8_564 2.92(3) yes Ag4c O1 . 6_555 2.274(15) yes Ag4c O7 . 6_555 2.87(2) yes Ag4c O13 . 5_555 2.90(2) yes Ag4c O17 . . 2.79(2) yes Ag4c O29 . . 2.224(16) yes Ag4c O41 . 3_676 2.78(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O16 Ag1a O23 . . 5_455 76.9(6) yes O16 Ag1a O25 . . 7_566 158.4(6) yes O16 Ag1a O26 . . 5_445 80.2(7) yes O16 Ag1a O28 . . . 79.1(7) yes O16 Ag1a O36 . . 3_666 136.7(6) yes O16 Ag1a O37 . . 7_556 77.0(6) yes O23 Ag1a O25 5_455 . 7_566 109.6(6) yes O23 Ag1a O26 5_455 . 5_445 58.7(6) yes O23 Ag1a O28 5_455 . . 139.2(6) yes O23 Ag1a O36 5_455 . 3_666 75.0(6) yes O23 Ag1a O37 5_455 . 7_556 122.1(6) yes O25 Ag1a O26 7_566 . 5_445 85.9(6) yes O25 Ag1a O28 7_566 . . 104.9(6) yes O25 Ag1a O36 7_566 . 3_666 64.0(5) yes O25 Ag1a O37 7_566 . 7_556 82.4(6) yes O26 Ag1a O28 5_445 . . 146.3(8) yes O26 Ag1a O36 5_445 . 3_666 111.1(8) yes O26 Ag1a O37 5_445 . 7_556 66.5(7) yes O28 Ag1a O36 . . 3_666 102.2(8) yes O28 Ag1a O37 . . 7_556 83.1(7) yes O36 Ag1a O37 3_666 . 7_556 146.3(6) yes O16 Na1a O23 . . 5_455 76.9(6) yes O16 Na1a O25 . . 7_566 158.4(5) yes O16 Na1a O26 . . 5_445 80.2(6) yes O16 Na1a O28 . . . 79.1(7) yes O16 Na1a O36 . . 3_666 136.7(6) yes O16 Na1a O37 . . 7_556 77.0(6) yes O23 Na1a O25 5_455 . 7_566 109.6(5) yes O23 Na1a O26 5_455 . 5_445 58.7(6) yes O23 Na1a O28 5_455 . . 139.2(6) yes O23 Na1a O36 5_455 . 3_666 75.0(6) yes O23 Na1a O37 5_455 . 7_556 122.1(6) yes O25 Na1a O26 7_566 . 5_445 85.9(5) yes O25 Na1a O28 7_566 . . 104.9(5) yes O25 Na1a O36 7_566 . 3_666 64.0(5) yes O25 Na1a O37 7_566 . 7_556 82.4(5) yes O26 Na1a O28 5_445 . . 146.3(7) yes O26 Na1a O36 5_445 . 3_666 111.1(7) yes O26 Na1a O37 5_445 . 7_556 66.5(6) yes O28 Na1a O36 . . 3_666 102.2(7) yes O28 Na1a O37 . . 7_556 83.1(7) yes O36 Na1a O37 3_666 . 7_556 146.3(5) yes O17 Ag1b O24 . . 5_455 73.4(7) yes O17 Ag1b O27 . . 5_445 81.7(7) yes O17 Ag1b O27 . . 7_666 161.6(7) yes O17 Ag1b O29 . . . 79.8(7) yes O17 Ag1b O35 . . 3_666 133.9(6) yes O17 Ag1b O39 . . 7_656 78.7(6) yes O24 Ag1b O27 5_455 . 5_445 59.0(6) yes O24 Ag1b O27 5_455 . 7_666 110.8(7) yes O24 Ag1b O29 5_455 . . 136.8(6) yes O24 Ag1b O35 5_455 . 3_666 75.9(6) yes O24 Ag1b O39 5_455 . 7_656 121.7(6) yes O27 Ag1b O27 5_445 . 7_666 85.4(6) yes O27 Ag1b O29 5_445 . . 148.3(8) yes O27 Ag1b O35 5_445 . 3_666 110.2(8) yes O27 Ag1b O39 5_445 . 7_656 67.2(7) yes O27 Ag1b O29 7_666 . . 105.4(6) yes O27 Ag1b O35 7_666 . 3_666 63.2(6) yes O27 Ag1b O39 7_666 . 7_656 84.2(6) yes O29 Ag1b O35 . . 3_666 101.1(8) yes O29 Ag1b O39 . . 7_656 84.1(7) yes O35 Ag1b O39 3_666 . 7_656 147.3(6) yes O17 Na1b O24 . . 5_455 73.4(7) yes O17 Na1b O27 . . 5_445 81.7(7) yes O17 Na1b O27 . . 7_666 161.6(6) yes O17 Na1b O29 . . . 79.8(7) yes O17 Na1b O35 . . 3_666 133.9(6) yes O17 Na1b O39 . . 7_656 78.7(6) yes O24 Na1b O27 5_455 . 5_445 59.0(6) yes O24 Na1b O27 5_455 . 7_666 110.8(6) yes O24 Na1b O29 5_455 . . 136.8(6) yes O24 Na1b O35 5_455 . 3_666 75.9(6) yes O24 Na1b O39 5_455 . 7_656 121.7(6) yes O27 Na1b O27 5_445 . 7_666 85.4(6) yes O27 Na1b O29 5_445 . . 148.3(7) yes O27 Na1b O35 5_445 . 3_666 110.2(7) yes O27 Na1b O39 5_445 . 7_656 67.2(7) yes O27 Na1b O29 7_666 . . 105.4(6) yes O27 Na1b O35 7_666 . 3_666 63.2(6) yes O27 Na1b O39 7_666 . 7_656 84.2(6) yes O29 Na1b O35 . . 3_666 101.1(7) yes O29 Na1b O39 . . 7_656 84.1(7) yes O35 Na1b O39 3_666 . 7_656 147.3(6) yes O18 Ag1c O22 . . 5_555 75.0(7) yes O18 Ag1c O25 . . 5_545 80.7(7) yes O18 Ag1c O30 . . . 85.1(8) yes O18 Ag1c O34 . . 3_666 139.7(7) yes O18 Ag1c O38 . . 7_656 79.9(7) yes O22 Ag1c O25 5_555 . 5_545 59.4(6) yes O22 Ag1c O30 5_555 . . 144.1(7) yes O22 Ag1c O34 5_555 . 3_666 77.0(6) yes O22 Ag1c O38 5_555 . 7_656 122.8(6) yes O25 Ag1c O30 5_545 . . 146.5(8) yes O25 Ag1c O34 5_545 . 3_666 108.7(8) yes O25 Ag1c O38 5_545 . 7_656 66.4(7) yes O30 Ag1c O34 . . 3_666 101.8(8) yes O30 Ag1c O38 . . 7_656 81.3(8) yes O34 Ag1c O38 3_666 . 7_656 140.3(6) yes O18 Na1c O22 . . 5_555 75.0(7) yes O18 Na1c O25 . . 5_545 80.7(7) yes O18 Na1c O30 . . . 85.1(7) yes O18 Na1c O34 . . 3_666 139.7(6) yes O18 Na1c O38 . . 7_656 79.9(6) yes O22 Na1c O25 5_555 . 5_545 59.4(5) yes O22 Na1c O30 5_555 . . 144.1(6) yes O22 Na1c O34 5_555 . 3_666 77.0(6) yes O22 Na1c O38 5_555 . 7_656 122.8(6) yes O25 Na1c O30 5_545 . . 146.5(7) yes O25 Na1c O34 5_545 . 3_666 108.7(7) yes O25 Na1c O38 5_545 . 7_656 66.4(6) yes O30 Na1c O34 . . 3_666 101.8(7) yes O30 Na1c O38 . . 7_656 81.3(7) yes O34 Na1c O38 3_666 . 7_656 140.3(6) yes O2 Ag2a O5 2_655 . . 75.1(6) yes O2 Ag2a O11 2_655 . . 66.7(6) yes O2 Ag2a O13 2_655 . 5_555 89.3(7) yes O2 Ag2a O17 2_655 . . 119.1(6) yes O2 Ag2a O19 2_655 . 5_555 80.8(6) yes O2 Ag2a O29 2_655 . . 166.1(7) yes O2 Ag2a O39 2_655 . 7_656 117.7(7) yes O2 Ag2a O42 2_655 . 7_666 102.0(6) yes O5 Ag2a O11 . . . 50.5(5) yes O5 Ag2a O13 . . 5_555 62.4(5) yes O5 Ag2a O17 . . . 67.2(6) yes O5 Ag2a O19 . . 5_555 110.4(5) yes O5 Ag2a O29 . . . 103.0(6) yes O5 Ag2a O39 . . 7_656 135.1(6) yes O5 Ag2a O42 . . 7_666 171.3(6) yes O11 Ag2a O13 . . 5_555 112.0(5) yes O11 Ag2a O17 . . . 52.4(6) yes O11 Ag2a O19 . . 5_555 145.2(6) yes O11 Ag2a O29 . . . 123.0(6) yes O11 Ag2a O39 . . 7_656 92.9(5) yes O11 Ag2a O42 . . 7_666 136.3(5) yes O13 Ag2a O17 5_555 . . 111.4(6) yes O13 Ag2a O19 5_555 . 5_555 53.0(5) yes O13 Ag2a O29 5_555 . . 78.0(7) yes O13 Ag2a O39 5_555 . 7_656 149.5(6) yes O13 Ag2a O42 5_555 . 7_666 109.7(5) yes O17 Ag2a O19 . . 5_555 156.5(6) yes O17 Ag2a O29 . . . 71.3(6) yes O17 Ag2a O39 . . 7_656 69.6(5) yes O17 Ag2a O42 . . 7_666 120.7(6) yes O19 Ag2a O29 5_555 . . 87.1(6) yes O19 Ag2a O39 5_555 . 7_656 114.0(5) yes O19 Ag2a O42 5_555 . 7_666 60.9(6) yes O29 Ag2a O39 . . 7_656 73.6(6) yes O29 Ag2a O42 . . 7_666 77.8(6) yes O39 Ag2a O42 7_656 . 7_666 53.5(6) yes O2 Na2a O5 2_655 . . 75.1(6) yes O2 Na2a O11 2_655 . . 66.7(6) yes O2 Na2a O13 2_655 . 5_555 89.3(7) yes O2 Na2a O17 2_655 . . 119.1(6) yes O2 Na2a O19 2_655 . 5_555 80.8(6) yes O2 Na2a O29 2_655 . . 166.1(7) yes O2 Na2a O39 2_655 . 7_656 117.7(6) yes O2 Na2a O42 2_655 . 7_666 102.0(6) yes O5 Na2a O11 . . . 50.5(5) yes O5 Na2a O13 . . 5_555 62.4(5) yes O5 Na2a O17 . . . 67.2(6) yes O5 Na2a O19 . . 5_555 110.4(5) yes O5 Na2a O29 . . . 103.0(6) yes O5 Na2a O39 . . 7_656 135.1(6) yes O5 Na2a O42 . . 7_666 171.3(6) yes O11 Na2a O13 . . 5_555 112.0(5) yes O11 Na2a O17 . . . 52.4(6) yes O11 Na2a O19 . . 5_555 145.2(6) yes O11 Na2a O29 . . . 123.0(6) yes O11 Na2a O39 . . 7_656 92.9(5) yes O11 Na2a O42 . . 7_666 136.3(5) yes O13 Na2a O17 5_555 . . 111.4(6) yes O13 Na2a O19 5_555 . 5_555 53.0(5) yes O13 Na2a O29 5_555 . . 78.0(6) yes O13 Na2a O39 5_555 . 7_656 149.5(6) yes O13 Na2a O42 5_555 . 7_666 109.7(5) yes O17 Na2a O19 . . 5_555 156.5(5) yes O17 Na2a O29 . . . 71.3(6) yes O17 Na2a O39 . . 7_656 69.6(5) yes O17 Na2a O42 . . 7_666 120.7(6) yes O19 Na2a O29 5_555 . . 87.1(6) yes O19 Na2a O39 5_555 . 7_656 114.0(5) yes O19 Na2a O42 5_555 . 7_666 60.9(6) yes O29 Na2a O39 . . 7_656 73.6(6) yes O29 Na2a O42 . . 7_666 77.8(6) yes O39 Na2a O42 7_656 . 7_666 53.5(6) yes O3 Ag2b O10 2_655 . . 64.5(6) yes O3 Ag2b O15 2_655 . 5_455 88.9(6) yes O3 Ag2b O16 2_655 . . 116.9(6) yes O3 Ag2b O21 2_655 . 5_455 84.2(6) yes O3 Ag2b O28 2_655 . . 165.4(7) yes O3 Ag2b O37 2_655 . 7_556 121.5(6) yes O3 Ag2b O40 2_655 . 7_566 106.9(6) yes O10 Ag2b O15 . . 5_455 107.5(5) yes O10 Ag2b O16 . . . 52.4(6) yes O10 Ag2b O21 . . 5_455 144.9(6) yes O10 Ag2b O28 . . . 122.0(6) yes O10 Ag2b O37 . . 7_556 94.5(5) yes O10 Ag2b O40 . . 7_566 140.3(5) yes O15 Ag2b O16 5_455 . . 107.9(6) yes O15 Ag2b O21 5_455 . 5_455 53.8(5) yes O15 Ag2b O28 5_455 . . 76.7(6) yes O15 Ag2b O37 5_455 . 7_556 148.4(6) yes O15 Ag2b O40 5_455 . 7_566 111.0(5) yes O16 Ag2b O21 . . 5_455 153.6(6) yes O16 Ag2b O28 . . . 70.9(6) yes O16 Ag2b O37 . . 7_556 68.0(5) yes O16 Ag2b O40 . . 7_566 120.7(7) yes O21 Ag2b O28 5_455 . . 85.2(6) yes O21 Ag2b O37 5_455 . 7_556 116.1(5) yes O21 Ag2b O40 5_455 . 7_566 61.6(6) yes O28 Ag2b O37 . . 7_556 72.4(6) yes O28 Ag2b O40 . . 7_566 76.5(6) yes O37 Ag2b O40 7_556 . 7_566 55.3(6) yes O3 Na2b O10 2_655 . . 64.5(6) yes O3 Na2b O15 2_655 . 5_455 88.9(6) yes O3 Na2b O16 2_655 . . 116.9(6) yes O3 Na2b O21 2_655 . 5_455 84.2(6) yes O3 Na2b O28 2_655 . . 165.4(7) yes O3 Na2b O37 2_655 . 7_556 121.5(6) yes O3 Na2b O40 2_655 . 7_566 106.9(6) yes O10 Na2b O15 . . 5_455 107.5(5) yes O10 Na2b O16 . . . 52.4(6) yes O10 Na2b O21 . . 5_455 144.9(6) yes O10 Na2b O28 . . . 122.0(6) yes O10 Na2b O37 . . 7_556 94.5(5) yes O10 Na2b O40 . . 7_566 140.3(5) yes O15 Na2b O16 5_455 . . 107.9(6) yes O15 Na2b O21 5_455 . 5_455 53.8(5) yes O15 Na2b O28 5_455 . . 76.7(6) yes O15 Na2b O37 5_455 . 7_556 148.4(6) yes O15 Na2b O40 5_455 . 7_566 111.0(5) yes O16 Na2b O21 . . 5_455 153.6(6) yes O16 Na2b O28 . . . 70.9(6) yes O16 Na2b O37 . . 7_556 68.0(5) yes O16 Na2b O40 . . 7_566 120.7(7) yes O21 Na2b O28 5_455 . . 85.2(6) yes O21 Na2b O37 5_455 . 7_556 116.1(5) yes O21 Na2b O40 5_455 . 7_566 61.6(6) yes O28 Na2b O37 . . 7_556 72.4(6) yes O28 Na2b O40 . . 7_566 76.5(6) yes O37 Na2b O40 7_556 . 7_566 55.3(6) yes Ag4b Ag2c O1 6_655 . 2_655 134.7(5) yes Ag4b Ag2c O6 6_655 . . 60.9(5) yes Ag4b Ag2c O12 6_655 . . 94.3(4) yes Ag4b Ag2c O14 6_655 . 5_555 63.5(6) yes Ag4b Ag2c O18 6_655 . . 57.4(5) yes Ag4b Ag2c O30 6_655 . . 49.7(5) yes Ag4b Ag2c O38 6_655 . 7_656 106.9(5) yes Ag4b Ag2c O41 6_655 . 7_666 125.3(5) yes O1 Ag2c O6 2_655 . . 75.5(6) yes O1 Ag2c O12 2_655 . . 65.2(6) yes O1 Ag2c O14 2_655 . 5_555 88.5(7) yes O1 Ag2c O18 2_655 . . 119.6(6) yes O1 Ag2c O30 2_655 . . 163.7(7) yes O1 Ag2c O38 2_655 . 7_656 113.8(6) yes O1 Ag2c O41 2_655 . 7_666 95.6(6) yes O6 Ag2c O12 . . . 52.1(5) yes O6 Ag2c O14 . . 5_555 64.9(5) yes O6 Ag2c O18 . . . 70.3(6) yes O6 Ag2c O30 . . . 110.4(6) yes O6 Ag2c O38 . . 7_656 138.4(6) yes O6 Ag2c O41 . . 7_666 167.7(7) yes O12 Ag2c O14 . . 5_555 115.5(6) yes O12 Ag2c O18 . . . 54.5(6) yes O12 Ag2c O30 . . . 130.7(7) yes O12 Ag2c O38 . . 7_656 93.3(5) yes O12 Ag2c O41 . . 7_666 131.9(6) yes O14 Ag2c O18 5_555 . . 117.6(6) yes O14 Ag2c O30 5_555 . . 80.8(7) yes O14 Ag2c O38 5_555 . 7_656 149.6(6) yes O14 Ag2c O41 5_555 . 7_666 107.0(6) yes O18 Ag2c O30 . . . 76.5(7) yes O18 Ag2c O38 . . 7_656 70.4(6) yes O18 Ag2c O41 . . 7_666 122.0(7) yes O30 Ag2c O38 . . 7_656 72.5(7) yes O30 Ag2c O41 . . 7_666 76.0(6) yes O38 Ag2c O41 7_656 . 7_666 52.9(6) yes Ag4b Na2c O1 6_655 . 2_655 134.7(4) yes Ag4b Na2c O6 6_655 . . 60.9(5) yes Ag4b Na2c O12 6_655 . . 94.3(4) yes Ag4b Na2c O14 6_655 . 5_555 63.5(6) yes Ag4b Na2c O18 6_655 . . 57.4(5) yes Ag4b Na2c O30 6_655 . . 49.7(5) yes Ag4b Na2c O38 6_655 . 7_656 106.9(5) yes Ag4b Na2c O41 6_655 . 7_666 125.3(5) yes O1 Na2c O6 2_655 . . 75.5(6) yes O1 Na2c O12 2_655 . . 65.2(6) yes O1 Na2c O14 2_655 . 5_555 88.5(7) yes O1 Na2c O18 2_655 . . 119.6(6) yes O1 Na2c O30 2_655 . . 163.7(6) yes O1 Na2c O38 2_655 . 7_656 113.8(6) yes O1 Na2c O41 2_655 . 7_666 95.6(6) yes O6 Na2c O12 . . . 52.1(5) yes O6 Na2c O14 . . 5_555 64.9(5) yes O6 Na2c O18 . . . 70.3(6) yes O6 Na2c O30 . . . 110.4(6) yes O6 Na2c O38 . . 7_656 138.4(6) yes O6 Na2c O41 . . 7_666 167.7(7) yes O12 Na2c O14 . . 5_555 115.5(5) yes O12 Na2c O18 . . . 54.5(6) yes O12 Na2c O30 . . . 130.7(6) yes O12 Na2c O38 . . 7_656 93.3(5) yes O12 Na2c O41 . . 7_666 131.9(6) yes O14 Na2c O18 5_555 . . 117.6(6) yes O14 Na2c O30 5_555 . . 80.8(7) yes O14 Na2c O38 5_555 . 7_656 149.6(6) yes O14 Na2c O41 5_555 . 7_666 107.0(6) yes O18 Na2c O30 . . . 76.5(7) yes O18 Na2c O38 . . 7_656 70.4(6) yes O18 Na2c O41 . . 7_666 122.0(7) yes O30 Na2c O38 . . 7_656 72.5(7) yes O30 Na2c O41 . . 7_666 76.0(6) yes O38 Na2c O41 7_656 . 7_666 52.9(6) yes Ag3a Na3 Ag3a . . 2_655 150.5(12) yes Ag3a Na3 O2 . . . 133.7(9) yes Ag3a Na3 O2 . . 2_655 70.9(6) yes Ag3a Na3 O7 . . 5_545 85.1(8) yes Ag3a Na3 O7 . . 6_545 71.4(7) yes Ag3a Na3 O11 . . . 73.2(5) yes Ag3a Na3 O11 . . 2_655 123.5(5) yes Ag3a Na3 O2 2_655 . . 70.9(6) yes Ag3a Na3 O2 2_655 . 2_655 133.7(9) yes Ag3a Na3 O7 2_655 . 5_545 71.4(7) yes Ag3a Na3 O7 2_655 . 6_545 85.1(8) yes Ag3a Na3 O11 2_655 . . 123.5(5) yes Ag3a Na3 O11 2_655 . 2_655 73.2(5) yes O2 Na3 O2 . . 2_655 88.9(9) yes O2 Na3 O7 . . 5_545 141.1(8) yes O2 Na3 O7 . . 6_545 110.7(7) yes O2 Na3 O11 . . . 61.3(8) yes O2 Na3 O11 . . 2_655 75.0(8) yes O2 Na3 O7 2_655 . 5_545 110.7(7) yes O2 Na3 O7 2_655 . 6_545 141.1(8) yes O2 Na3 O11 2_655 . . 75.0(8) yes O2 Na3 O11 2_655 . 2_655 61.3(8) yes O7 Na3 O7 5_545 . 6_545 75.3(10) yes O7 Na3 O11 5_545 . . 154.6(10) yes O7 Na3 O11 5_545 . 2_655 85.2(7) yes O7 Na3 O11 6_545 . . 85.2(7) yes O7 Na3 O11 6_545 . 2_655 154.6(10) yes O11 Na3 O11 . . 2_655 117.7(11) yes Na3 Ag3a Ag4a . . 5_545 100.2(5) yes Na3 Ag3a O2 . . 2_655 61.6(7) yes Na3 Ag3a O7 . . 5_545 51.8(6) yes Na3 Ag3a O7 . . 6_545 59.8(7) yes Na3 Ag3a O11 . . . 61.4(6) yes Na3 Ag3a O13 . . 5_545 103.7(8) yes Na3 Ag3a O16 . . 5_545 124.1(8) yes Na3 Ag3a O20 . . . 112.1(5) yes Ag4a Ag3a O2 5_545 . 2_655 47.4(4) yes Ag4a Ag3a O7 5_545 . 5_545 92.7(5) yes Ag4a Ag3a O7 5_545 . 6_545 153.6(8) yes Ag4a Ag3a O11 5_545 . . 110.6(5) yes Ag4a Ag3a O13 5_545 . 5_545 107.6(4) yes Ag4a Ag3a O16 5_545 . 5_545 53.7(4) yes Ag4a Ag3a O20 5_545 . . 118.6(5) yes O2 Ag3a O7 2_655 . 5_545 89.1(8) yes O2 Ag3a O7 2_655 . 6_545 120.6(7) yes O2 Ag3a O11 2_655 . . 68.4(7) yes O2 Ag3a O13 2_655 . 5_545 139.8(8) yes O2 Ag3a O16 2_655 . 5_545 99.0(7) yes O2 Ag3a O20 2_655 . . 107.3(7) yes O7 Ag3a O7 5_545 . 6_545 61.7(7) yes O7 Ag3a O11 5_545 . . 112.0(6) yes O7 Ag3a O13 5_545 . 5_545 57.3(6) yes O7 Ag3a O16 5_545 . 5_545 78.4(6) yes O7 Ag3a O20 5_545 . . 148.1(6) yes O7 Ag3a O11 6_545 . . 76.4(6) yes O7 Ag3a O13 6_545 . 5_545 65.4(6) yes O7 Ag3a O16 6_545 . 5_545 120.8(7) yes O7 Ag3a O20 6_545 . . 86.5(7) yes O11 Ag3a O13 . . 5_545 140.8(6) yes O11 Ag3a O16 . . 5_545 162.8(7) yes O11 Ag3a O20 . . . 53.8(6) yes O13 Ag3a O16 5_545 . 5_545 56.3(5) yes O13 Ag3a O20 5_545 . . 112.9(7) yes O16 Ag3a O20 5_545 . . 123.8(7) yes Ag4b Ag3b O3 2_655 . 2_655 48.0(4) yes Ag4b Ag3b O8 2_655 . 6_545 158.0(7) yes Ag4b Ag3b O9 2_655 . 5_445 99.3(5) yes Ag4b Ag3b O10 2_655 . . 110.1(5) yes Ag4b Ag3b O15 2_655 . 5_445 112.5(4) yes Ag4b Ag3b O18 2_655 . 5_445 58.8(6) yes Ag4b Ag3b O19 2_655 . . 116.0(5) yes O3 Ag3b O8 2_655 . 6_545 121.8(6) yes O3 Ag3b O9 2_655 . 5_445 93.2(7) yes O3 Ag3b O10 2_655 . . 68.6(6) yes O3 Ag3b O15 2_655 . 5_445 145.1(7) yes O3 Ag3b O18 2_655 . 5_445 104.8(7) yes O3 Ag3b O19 2_655 . . 106.5(6) yes O8 Ag3b O9 6_545 . 5_445 59.6(7) yes O8 Ag3b O10 6_545 . . 75.8(6) yes O8 Ag3b O15 6_545 . 5_445 63.5(5) yes O8 Ag3b O18 6_545 . 5_445 119.0(7) yes O8 Ag3b O19 6_545 . . 84.7(6) yes O9 Ag3b O10 5_445 . . 111.8(6) yes O9 Ag3b O15 5_445 . 5_445 58.1(6) yes O9 Ag3b O18 5_445 . 5_445 82.5(7) yes O9 Ag3b O19 5_445 . . 144.4(5) yes O10 Ag3b O15 . . 5_445 137.2(5) yes O10 Ag3b O18 . . 5_445 164.0(7) yes O10 Ag3b O19 . . . 53.0(6) yes O15 Ag3b O18 5_445 . 5_445 55.9(5) yes O15 Ag3b O19 5_445 . . 108.4(6) yes O18 Ag3b O19 5_445 . . 118.9(7) yes O1 Ag3c O9 2_655 . 6_645 116.3(6) yes O1 Ag3c O12 2_655 . . 66.2(6) yes O1 Ag3c O14 2_655 . 5_545 135.0(7) yes O1 Ag3c O17 2_655 . 5_545 95.7(6) yes O1 Ag3c O21 2_655 . . 105.8(6) yes O1 Ag3c O24 2_655 . . 125.8(5) yes O9 Ag3c O12 6_645 . . 75.8(6) yes O9 Ag3c O14 6_645 . 5_545 64.9(5) yes O9 Ag3c O17 6_645 . 5_545 120.1(6) yes O9 Ag3c O21 6_645 . . 89.6(7) yes O9 Ag3c O24 6_645 . . 116.0(6) yes O12 Ag3c O14 . . 5_545 140.5(5) yes O12 Ag3c O17 . . 5_545 160.8(6) yes O12 Ag3c O21 . . . 54.8(7) yes O12 Ag3c O24 . . . 115.5(6) yes O14 Ag3c O17 5_545 . 5_545 57.1(6) yes O14 Ag3c O21 5_545 . . 119.2(7) yes O14 Ag3c O24 5_545 . . 80.7(6) yes O17 Ag3c O21 5_545 . . 130.4(7) yes O17 Ag3c O24 5_545 . . 69.3(6) yes O21 Ag3c O24 . . . 61.9(6) yes Ag3a Ag4a O2 5_455 . 6_555 57.8(6) yes Ag3a Ag4a O4 5_455 . . 78.0(5) yes Ag3a Ag4a O15 5_455 . 5_455 136.2(4) yes Ag3a Ag4a O16 5_455 . . 55.6(4) yes Ag3a Ag4a O28 5_455 . . 124.9(6) yes O2 Ag4a O4 6_555 . . 79.5(7) yes O2 Ag4a O15 6_555 . 5_455 113.1(7) yes O2 Ag4a O16 6_555 . . 110.7(6) yes O2 Ag4a O28 6_555 . . 168.6(8) yes O4 Ag4a O15 . . 5_455 58.5(5) yes O4 Ag4a O16 . . . 70.8(6) yes O4 Ag4a O28 . . . 111.8(6) yes O15 Ag4a O16 5_455 . . 101.8(6) yes O15 Ag4a O28 5_455 . . 73.2(6) yes O16 Ag4a O28 . . . 76.1(6) yes Ag2c Ag4b Na2c 6_645 . 6_645 0 yes Ag2c Ag4b Ag3b 6_645 . 2_655 99.6(4) yes Ag2c Ag4b O3 6_645 . . 132.5(7) yes Ag2c Ag4b O6 6_645 . 6_645 56.9(4) yes Ag2c Ag4b O9 6_645 . . 101.0(6) yes Ag2c Ag4b O14 6_645 . 2_655 49.8(5) yes Ag2c Ag4b O18 6_645 . 6_645 54.4(5) yes Ag2c Ag4b O30 6_645 . 6_645 51.5(6) yes Ag2c Ag4b O40 6_645 . 8_564 126.4(5) yes Na2c Ag4b Ag3b 6_645 . 2_655 99.6(4) yes Na2c Ag4b O3 6_645 . . 132.5(7) yes Na2c Ag4b O6 6_645 . 6_645 56.9(4) yes Na2c Ag4b O9 6_645 . . 101.0(6) yes Na2c Ag4b O14 6_645 . 2_655 49.8(5) yes Na2c Ag4b O18 6_645 . 6_645 54.4(5) yes Na2c Ag4b O30 6_645 . 6_645 51.5(6) yes Na2c Ag4b O40 6_645 . 8_564 126.4(5) yes Ag3b Ag4b O3 2_655 . . 53.0(5) yes Ag3b Ag4b O6 2_655 . 6_645 72.0(5) yes Ag3b Ag4b O9 2_655 . . 101.7(5) yes Ag3b Ag4b O14 2_655 . 2_655 130.3(6) yes Ag3b Ag4b O18 2_655 . 6_645 50.1(5) yes Ag3b Ag4b O30 2_655 . 6_645 121.8(8) yes Ag3b Ag4b O40 2_655 . 8_564 99.0(6) yes O3 Ag4b O6 . . 6_645 76.5(7) yes O3 Ag4b O9 . . . 57.9(7) yes O3 Ag4b O14 . . 2_655 114.6(8) yes O3 Ag4b O18 . . 6_645 101.2(7) yes O3 Ag4b O30 . . 6_645 172.1(11) yes O3 Ag4b O40 . . 8_564 98.3(8) yes O6 Ag4b O9 6_645 . . 60.1(6) yes O6 Ag4b O14 6_645 . 2_655 58.6(6) yes O6 Ag4b O18 6_645 . 6_645 67.2(7) yes O6 Ag4b O30 6_645 . 6_645 108.3(8) yes O6 Ag4b O40 6_645 . 8_564 171.1(7) yes O9 Ag4b O14 . . 2_655 59.0(6) yes O9 Ag4b O18 . . 6_645 126.2(8) yes O9 Ag4b O30 . . 6_645 129.8(9) yes O9 Ag4b O40 . . 8_564 123.5(8) yes O14 Ag4b O18 2_655 . 6_645 101.8(8) yes O14 Ag4b O30 2_655 . 6_645 73.3(8) yes O14 Ag4b O40 2_655 . 8_564 130.3(7) yes O18 Ag4b O30 6_645 . 6_645 75.6(7) yes O18 Ag4b O40 6_645 . 8_564 107.3(8) yes O30 Ag4b O40 6_645 . 8_564 76.0(7) yes O1 Ag4c O7 6_555 . 6_555 57.4(7) yes O1 Ag4c O13 6_555 . 5_555 114.9(6) yes O1 Ag4c O17 6_555 . . 98.1(6) yes O1 Ag4c O29 6_555 . . 168.2(8) yes O1 Ag4c O41 6_555 . 3_676 97.6(6) yes O7 Ag4c O13 6_555 . 5_555 60.1(5) yes O7 Ag4c O17 6_555 . . 121.2(6) yes O7 Ag4c O29 6_555 . . 133.8(7) yes O7 Ag4c O41 6_555 . 3_676 127.1(6) yes O13 Ag4c O17 5_555 . . 98.8(6) yes O13 Ag4c O29 5_555 . . 74.9(7) yes O13 Ag4c O41 5_555 . 3_676 134.8(5) yes O17 Ag4c O29 . . . 73.0(6) yes O17 Ag4c O41 . . 3_676 106.9(6) yes O29 Ag4c O41 . . 3_676 78.0(7) yes #=======================================================================