# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/232 data_cofo _publ_contact_author_name 'C. Ruiz-Valero' _publ_contact_author_address 'ICMM. CSIC. Cantoblanco 28049 Madrid. Spain' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'Na2 Co P O4 F' _chemical_formula_weight 218.88 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 5.2475(9) _cell_length_b 13.795(2) _cell_length_c 11.689(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 846.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour purple _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.436 _exptl_crystal_density_method ? _exptl_crystal_F_000 840 _exptl_absorpt_coefficient_mu 4.570 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1614 _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_sigmaI/netI 0.1179 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 23.30 _reflns_number_total 565 _reflns_number_observed 383 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0295(70) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 565 _refine_ls_number_parameters 84 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1122 _refine_ls_R_factor_obs 0.0632 _refine_ls_wR_factor_all 0.2624 _refine_ls_wR_factor_obs 0.1824 _refine_ls_goodness_of_fit_all 1.061 _refine_ls_goodness_of_fit_obs 0.923 _refine_ls_restrained_S_all 1.061 _refine_ls_restrained_S_obs 0.923 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1 Co 0.2218(4) 0.4888(2) 0.67442(14) 0.0286(12) Uani 1 d . . P1 P -0.2948(8) 0.6181(3) 0.5879(3) 0.0243(13) Uani 1 d . . Na1 Na 0.2446(10) 0.6237(4) 0.4169(4) 0.033(2) Uani 1 d . . Na2 Na 0.2621(9) 0.2548(4) 0.6713(4) 0.035(2) Uani 1 d . . F1 F 0.5000 0.4038(7) 0.7500 0.037(3) Uani 1 d S . F2 F 0.0000 0.3746(7) 0.7500 0.029(3) Uani 1 d S . O1 O -0.1499(16) 0.5362(6) 0.6527(6) 0.028(2) Uani 1 d . . O2 O -0.2088(18) 0.7161(7) 0.6310(7) 0.038(3) Uani 1 d . . O3 O 0.4137(19) 0.6037(6) 0.6063(6) 0.031(2) Uani 1 d . . O4 O 0.2327(16) 0.3911(7) 0.5398(6) 0.034(3) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.043(2) 0.022(2) 0.0208(14) 0.0000(6) 0.0005(7) 0.0006(8) P1 0.034(2) 0.020(3) 0.019(2) -0.0001(12) 0.0015(13) -0.001(2) Na1 0.051(4) 0.026(4) 0.023(3) 0.002(2) -0.004(2) 0.001(3) Na2 0.053(5) 0.026(4) 0.027(4) 0.001(2) 0.002(2) 0.008(3) F1 0.056(8) 0.027(6) 0.028(5) 0.000 0.001(4) 0.000 F2 0.041(7) 0.021(6) 0.025(4) 0.000 -0.002(4) 0.000 O1 0.027(5) 0.027(6) 0.030(4) 0.002(3) 0.000(3) -0.009(5) O2 0.065(7) 0.026(6) 0.023(4) -0.002(4) -0.004(4) 0.004(5) O3 0.040(6) 0.022(5) 0.030(4) 0.003(3) 0.006(4) 0.008(5) O4 0.053(7) 0.031(7) 0.018(5) 0.001(4) 0.001(4) 0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O3 2.040(9) . YES Co1 F1 2.070(6) . YES Co1 O4 2.072(9) . YES Co1 O1 2.073(9) . YES Co1 F2 2.149(7) . YES Co1 O1 2.157(8) 3_556 YES Co1 Co1 2.922(4) 3_556 YES Co1 Na1 3.088(6) 5_566 ? Co1 Na1 3.234(5) 7_566 ? Co1 Na2 3.235(7) . ? Co1 Na1 3.375(6) 5_666 ? Co1 Na1 3.541(5) . ? P1 O2 1.511(10) . ? P1 O4 1.534(8) 5_566 ? P1 O3 1.557(10) 1_455 ? P1 O1 1.559(9) . ? P1 Na1 3.138(7) 1_455 ? P1 Na2 3.243(7) 8_565 ? P1 Na1 3.347(7) 5_566 ? P1 Na2 3.400(6) 6_567 ? Na1 O2 2.293(11) 4_566 ? Na1 F2 2.335(5) 5_566 ? Na1 F1 2.397(6) 5_666 ? Na1 O3 2.401(9) . ? Na1 O1 2.403(10) 5_566 ? Na1 O4 2.563(10) 5_566 ? Na1 O4 2.797(11) 5_666 ? Na1 Co1 3.088(6) 5_566 ? Na1 P1 3.138(7) 1_655 ? Na1 Co1 3.234(5) 7_565 ? Na1 Na2 3.252(8) 5_666 ? Na1 Na2 3.308(7) 5_566 ? Na2 F2 2.339(9) . ? Na2 O2 2.377(10) 6_657 ? Na2 O3 2.403(10) 8_655 ? Na2 O4 2.434(11) . ? Na2 O2 2.450(10) 8_655 ? Na2 F1 2.576(10) . ? Na2 O2 2.989(11) 8 ? Na2 Na2 3.101(10) 3_656 ? Na2 P1 3.243(7) 8 ? Na2 Na1 3.252(8) 5_666 ? Na2 Na1 3.308(7) 5_566 ? F1 Co1 2.070(6) 3_656 ? F1 Na1 2.397(6) 7_566 ? F1 Na1 2.397(6) 5_666 ? F1 Na2 2.575(10) 3_656 ? F2 Co1 2.149(7) 3_556 ? F2 Na1 2.335(5) 7_566 ? F2 Na1 2.335(5) 5_566 ? F2 Na2 2.338(9) 3_556 ? O1 Co1 2.157(8) 3_556 ? O1 Na1 2.403(10) 5_566 ? O2 Na1 2.293(11) 4_466 ? O2 Na2 2.377(10) 6_567 ? O2 Na2 2.450(10) 8_665 ? O2 Na2 2.989(11) 8_565 ? O3 P1 1.557(10) 1_655 ? O3 Na2 2.403(10) 8_665 ? O4 P1 1.534(8) 5_566 ? O4 Na1 2.563(10) 5_566 ? O4 Na1 2.797(11) 5_666 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Co1 F1 105.0(3) . . YES O3 Co1 O4 101.3(3) . . YES F1 Co1 O4 86.4(3) . . YES O3 Co1 O1 99.9(4) . . YES F1 Co1 O1 153.4(3) . . YES O4 Co1 O1 97.9(3) . . YES O3 Co1 F2 176.1(3) . . YES F1 Co1 F2 78.0(2) . . YES O4 Co1 F2 81.4(3) . . YES O1 Co1 F2 76.8(3) . . YES O3 Co1 O1 102.5(3) . 3_556 YES F1 Co1 O1 84.0(2) . 3_556 YES O4 Co1 O1 155.9(4) . 3_556 YES O1 Co1 O1 81.6(3) . 3_556 YES F2 Co1 O1 75.1(3) . 3_556 YES O3 Co1 Co1 129.0(2) . 3_556 ? F1 Co1 Co1 107.68(9) . 3_556 ? O4 Co1 Co1 118.8(2) . 3_556 ? O1 Co1 Co1 47.5(2) . 3_556 ? F2 Co1 Co1 47.2(2) . 3_556 ? O1 Co1 Co1 45.1(2) 3_556 3_556 ? O3 Co1 Na1 130.3(3) . 5_566 ? F1 Co1 Na1 115.0(3) . 5_566 ? O4 Co1 Na1 55.4(3) . 5_566 ? O1 Co1 Na1 51.0(3) . 5_566 ? F2 Co1 Na1 49.04(10) . 5_566 ? O1 Co1 Na1 109.7(3) 3_556 5_566 ? Co1 Co1 Na1 65.03(11) 3_556 5_566 ? O3 Co1 Na1 134.2(3) . 7_566 ? F1 Co1 Na1 47.79(12) . 7_566 ? O4 Co1 Na1 110.6(3) . 7_566 ? O1 Co1 Na1 107.1(2) . 7_566 ? F2 Co1 Na1 46.20(10) . 7_566 ? O1 Co1 Na1 48.0(2) 3_556 7_566 ? Co1 Co1 Na1 59.97(11) 3_556 7_566 ? Na1 Co1 Na1 95.2(2) 5_566 7_566 ? O3 Co1 Na2 137.6(3) . . ? F1 Co1 Na2 52.7(2) . . ? O4 Co1 Na2 48.8(3) . . ? O1 Co1 Na2 112.0(3) . . ? F2 Co1 Na2 46.2(2) . . ? O1 Co1 Na2 108.9(3) 3_556 . ? Co1 Co1 Na2 93.38(9) 3_556 . ? Na1 Co1 Na2 63.04(15) 5_566 . ? Na1 Co1 Na2 61.87(12) 7_566 . ? O3 Co1 Na1 79.9(3) . 5_666 ? F1 Co1 Na1 44.72(10) . 5_666 ? O4 Co1 Na1 55.8(3) . 5_666 ? O1 Co1 Na1 152.5(2) . 5_666 ? F2 Co1 Na1 104.0(2) . 5_666 ? O1 Co1 Na1 125.5(3) 3_556 5_666 ? Co1 Co1 Na1 148.45(12) 3_556 5_666 ? Na1 Co1 Na1 108.5(2) 5_566 5_666 ? Na1 Co1 Na1 91.5(2) 7_566 5_666 ? Na2 Co1 Na1 58.89(14) . 5_666 ? O3 Co1 Na1 40.8(3) . . ? F1 Co1 Na1 129.53(14) . . ? O4 Co1 Na1 72.3(3) . . ? O1 Co1 Na1 76.2(2) . . ? F2 Co1 Na1 138.87(12) . . ? O1 Co1 Na1 130.0(3) 3_556 . ? Co1 Co1 Na1 122.74(13) 3_556 . ? Na1 Co1 Na1 89.84(15) 5_566 . ? Na1 Co1 Na1 174.9(2) 7_566 . ? Na2 Co1 Na1 120.85(13) . . ? Na1 Co1 Na1 86.84(14) 5_666 . ? O2 P1 O4 109.6(5) . 5_566 ? O2 P1 O3 111.2(5) . 1_455 ? O4 P1 O3 109.4(5) 5_566 1_455 ? O2 P1 O1 110.0(5) . . ? O4 P1 O1 108.0(5) 5_566 . ? O3 P1 O1 108.6(5) 1_455 . ? O2 P1 Na1 114.8(4) . 1_455 ? O4 P1 Na1 63.0(4) 5_566 1_455 ? O3 P1 Na1 48.3(3) 1_455 1_455 ? O1 P1 Na1 134.7(4) . 1_455 ? O2 P1 Na2 66.8(4) . 8_565 ? O4 P1 Na2 120.1(4) 5_566 8_565 ? O3 P1 Na2 44.8(3) 1_455 8_565 ? O1 P1 Na2 130.1(4) . 8_565 ? Na1 P1 Na2 66.09(14) 1_455 8_565 ? O2 P1 Na1 150.9(4) . 5_566 ? O4 P1 Na1 83.4(4) 5_566 5_566 ? O3 P1 Na1 87.3(4) 1_455 5_566 ? O1 P1 Na1 41.1(3) . 5_566 ? Na1 P1 Na1 94.3(2) 1_455 5_566 ? Na2 P1 Na1 130.1(2) 8_565 5_566 ? O2 P1 Na2 37.1(4) . 6_567 ? O4 P1 Na2 146.4(4) 5_566 6_567 ? O3 P1 Na2 92.5(3) 1_455 6_567 ? O1 P1 Na2 87.6(3) . 6_567 ? Na1 P1 Na2 125.5(2) 1_455 6_567 ? Na2 P1 Na2 59.7(2) 8_565 6_567 ? Na1 P1 Na2 124.0(2) 5_566 6_567 ? O2 Na1 F2 81.1(3) 4_566 5_566 ? O2 Na1 F1 84.0(4) 4_566 5_666 ? F2 Na1 F1 68.22(15) 5_566 5_666 ? O2 Na1 O3 107.3(4) 4_566 . ? F2 Na1 O3 167.0(4) 5_566 . ? F1 Na1 O3 121.7(3) 5_666 . ? O2 Na1 O1 145.5(4) 4_566 5_566 ? F2 Na1 O1 67.2(3) 5_566 5_566 ? F1 Na1 O1 72.2(3) 5_666 5_566 ? O3 Na1 O1 106.4(3) . 5_566 ? O2 Na1 O4 103.2(4) 4_566 5_566 ? F2 Na1 O4 68.2(2) 5_566 5_566 ? F1 Na1 O4 134.0(3) 5_666 5_566 ? O3 Na1 O4 99.8(3) . 5_566 ? O1 Na1 O4 78.0(3) 5_566 5_566 ? O2 Na1 O4 90.6(3) 4_566 5_666 ? F2 Na1 O4 133.7(3) 5_566 5_666 ? F1 Na1 O4 65.6(2) 5_666 5_666 ? O3 Na1 O4 57.5(3) . 5_666 ? O1 Na1 O4 101.4(4) 5_566 5_666 ? O4 Na1 O4 156.5(4) 5_566 5_666 ? O2 Na1 Co1 119.0(3) 4_566 5_566 ? F2 Na1 Co1 44.0(2) 5_566 5_566 ? F1 Na1 Co1 94.7(2) 5_666 5_566 ? O3 Na1 Co1 123.6(3) . 5_566 ? O1 Na1 Co1 42.1(2) 5_566 5_566 ? O4 Na1 Co1 41.7(2) 5_566 5_566 ? O4 Na1 Co1 143.4(3) 5_666 5_566 ? O2 Na1 P1 95.6(3) 4_566 1_655 ? F2 Na1 P1 162.9(2) 5_566 1_655 ? F1 Na1 P1 94.8(2) 5_666 1_655 ? O3 Na1 P1 28.9(2) . 1_655 ? O1 Na1 P1 110.6(3) 5_566 1_655 ? O4 Na1 P1 128.7(3) 5_566 1_655 ? O4 Na1 P1 29.2(2) 5_666 1_655 ? Co1 Na1 P1 144.9(2) 5_566 1_655 ? O2 Na1 Co1 104.6(3) 4_566 7_565 ? F2 Na1 Co1 41.6(2) 5_566 7_565 ? F1 Na1 Co1 39.8(2) 5_666 7_565 ? O3 Na1 Co1 140.0(3) . 7_565 ? O1 Na1 Co1 41.8(2) 5_566 7_565 ? O4 Na1 Co1 95.7(2) 5_566 7_565 ? O4 Na1 Co1 99.2(2) 5_666 7_565 ? Co1 Na1 Co1 55.00(12) 5_566 7_565 ? P1 Na1 Co1 125.1(2) 1_655 7_565 ? O2 Na1 Na2 48.8(3) 4_566 5_666 ? F2 Na1 Na2 99.6(2) 5_566 5_666 ? F1 Na1 Na2 51.6(2) 5_666 5_666 ? O3 Na1 Na2 93.3(3) . 5_666 ? O1 Na1 Na2 122.0(3) 5_566 5_666 ? O4 Na1 Na2 151.8(3) 5_566 5_666 ? O4 Na1 Na2 46.7(2) 5_666 5_666 ? Co1 Na1 Na2 141.3(2) 5_566 5_666 ? P1 Na1 Na2 66.52(15) 1_655 5_666 ? Co1 Na1 Na2 89.9(2) 7_565 5_666 ? O2 Na1 Na2 61.4(3) 4_566 5_566 ? F2 Na1 Na2 45.0(2) 5_566 5_566 ? F1 Na1 Na2 106.0(3) 5_666 5_566 ? O3 Na1 Na2 130.0(3) . 5_566 ? O1 Na1 Na2 101.1(3) 5_566 5_566 ? O4 Na1 Na2 46.9(2) 5_566 5_566 ? O4 Na1 Na2 151.9(3) 5_666 5_566 ? Co1 Na1 Na2 60.65(15) 5_566 5_566 ? P1 Na1 Na2 146.1(2) 1_655 5_566 ? Co1 Na1 Na2 86.6(2) 7_565 5_566 ? Na2 Na1 Na2 106.2(2) 5_666 5_566 ? F2 Na2 O2 79.3(3) . 6_657 ? F2 Na2 O3 120.8(4) . 8_655 ? O2 Na2 O3 97.9(4) 6_657 8_655 ? F2 Na2 O4 70.4(3) . . ? O2 Na2 O4 142.3(4) 6_657 . ? O3 Na2 O4 116.5(3) 8_655 . ? F2 Na2 O2 142.4(4) . 8_655 ? O2 Na2 O2 94.4(3) 6_657 8_655 ? O3 Na2 O2 96.8(4) 8_655 8_655 ? O4 Na2 O2 96.2(4) . 8_655 ? F2 Na2 F1 65.2(2) . . ? O2 Na2 F1 78.5(3) 6_657 . ? O3 Na2 F1 172.6(3) 8_655 . ? O4 Na2 F1 68.9(3) . . ? O2 Na2 F1 77.2(3) 8_655 . ? F2 Na2 O2 67.5(2) . 8 ? O2 Na2 O2 100.1(3) 6_657 8 ? O3 Na2 O2 54.7(3) 8_655 8 ? O4 Na2 O2 88.7(3) . 8 ? O2 Na2 O2 149.3(4) 8_655 8 ? F1 Na2 O2 132.0(3) . 8 ? F2 Na2 Na2 103.9(2) . 3_656 ? O2 Na2 Na2 51.1(3) 6_657 3_656 ? O3 Na2 Na2 119.8(2) 8_655 3_656 ? O4 Na2 Na2 115.2(3) . 3_656 ? O2 Na2 Na2 49.0(2) 8_655 3_656 ? F1 Na2 Na2 53.0(2) . 3_656 ? O2 Na2 Na2 151.1(3) 8 3_656 ? F2 Na2 Co1 41.6(2) . . ? O2 Na2 Co1 102.6(3) 6_657 . ? O3 Na2 Co1 147.6(3) 8_655 . ? O4 Na2 Co1 39.8(2) . . ? O2 Na2 Co1 106.4(3) 8_655 . ? F1 Na2 Co1 39.7(2) . . ? O2 Na2 Co1 96.7(2) 8 . ? Na2 Na2 Co1 92.64(9) 3_656 . ? F2 Na2 P1 94.8(2) . 8 ? O2 Na2 P1 102.1(3) 6_657 8 ? O3 Na2 P1 27.2(3) 8_655 8 ? O4 Na2 P1 102.2(3) . 8 ? O2 Na2 P1 122.6(3) 8_655 8 ? F1 Na2 P1 159.7(2) . 8 ? O2 Na2 P1 27.7(2) 8 8 ? Na2 Na2 P1 141.9(2) 3_656 8 ? Co1 Na2 P1 122.3(2) . 8 ? F2 Na2 Na1 103.2(3) . 5_666 ? O2 Na2 Na1 111.9(3) 6_657 5_666 ? O3 Na2 Na1 130.7(3) 8_655 5_666 ? O4 Na2 Na1 56.8(3) . 5_666 ? O2 Na2 Na1 44.7(3) 8_655 5_666 ? F1 Na2 Na1 46.83(13) . 5_666 ? O2 Na2 Na1 144.6(3) 8 5_666 ? Na2 Na2 Na1 63.1(2) 3_656 5_666 ? Co1 Na2 Na1 62.7(2) . 5_666 ? P1 Na2 Na1 143.7(2) 8 5_666 ? F2 Na2 Na1 44.91(12) . 5_566 ? O2 Na2 Na1 117.9(3) 6_657 5_566 ? O3 Na2 Na1 91.8(3) 8_655 5_566 ? O4 Na2 Na1 50.3(3) . 5_566 ? O2 Na2 Na1 145.0(3) 8_655 5_566 ? F1 Na2 Na1 95.5(2) . 5_566 ? O2 Na2 Na1 42.3(2) 8 5_566 ? Na2 Na2 Na1 146.3(2) 3_656 5_566 ? Co1 Na2 Na1 56.31(14) . 5_566 ? P1 Na2 Na1 66.0(2) 8 5_566 ? Na1 Na2 Na1 106.2(2) 5_666 5_566 ? Co1 F1 Co1 111.1(5) 3_656 . YES Co1 F1 Na1 97.9(2) 3_656 7_566 ? Co1 F1 Na1 92.5(2) . 7_566 ? Co1 F1 Na1 92.5(2) 3_656 5_666 ? Co1 F1 Na1 97.9(2) . 5_666 ? Na1 F1 Na1 161.7(5) 7_566 5_666 ? Co1 F1 Na2 87.6(2) 3_656 3_656 ? Co1 F1 Na2 161.1(4) . 3_656 ? Na1 F1 Na2 81.6(3) 7_566 3_656 ? Na1 F1 Na2 83.9(3) 5_666 3_656 ? Co1 F1 Na2 161.1(4) 3_656 . ? Co1 F1 Na2 87.6(2) . . ? Na1 F1 Na2 83.9(3) 7_566 . ? Na1 F1 Na2 81.6(3) 5_666 . ? Na2 F1 Na2 74.0(4) 3_656 . ? Co1 F2 Co1 85.7(4) . 3_556 YES Co1 F2 Na1 92.2(2) . 7_566 ? Co1 F2 Na1 86.9(2) 3_556 7_566 ? Co1 F2 Na1 86.9(2) . 5_566 ? Co1 F2 Na1 92.2(2) 3_556 5_566 ? Na1 F2 Na1 178.8(5) 7_566 5_566 ? Co1 F2 Na2 176.8(3) . 3_556 ? Co1 F2 Na2 92.2(2) 3_556 3_556 ? Na1 F2 Na2 90.1(2) 7_566 3_556 ? Na1 F2 Na2 90.7(2) 5_566 3_556 ? Co1 F2 Na2 92.2(2) . . ? Co1 F2 Na2 176.8(3) 3_556 . ? Na1 F2 Na2 90.7(2) 7_566 . ? Na1 F2 Na2 90.1(2) 5_566 . ? Na2 F2 Na2 90.1(4) 3_556 . ? P1 O1 Co1 138.4(5) . . ? P1 O1 Co1 126.1(5) . 3_556 ? Co1 O1 Co1 87.4(3) . 3_556 YES P1 O1 Na1 113.6(4) . 5_566 ? Co1 O1 Na1 86.9(4) . 5_566 ? Co1 O1 Na1 90.2(3) 3_556 5_566 ? P1 O2 Na1 138.5(5) . 4_466 ? P1 O2 Na2 120.4(5) . 6_567 ? Na1 O2 Na2 90.8(4) 4_466 6_567 ? P1 O2 Na2 123.0(6) . 8_665 ? Na1 O2 Na2 86.5(4) 4_466 8_665 ? Na2 O2 Na2 79.9(3) 6_567 8_665 ? P1 O2 Na2 85.5(4) . 8_565 ? Na1 O2 Na2 76.3(3) 4_466 8_565 ? Na2 O2 Na2 75.2(3) 6_567 8_565 ? Na2 O2 Na2 149.3(4) 8_665 8_565 ? P1 O3 Co1 129.6(5) 1_655 . ? P1 O3 Na1 102.8(4) 1_655 . ? Co1 O3 Na1 105.5(4) . . ? P1 O3 Na2 108.0(5) 1_655 8_665 ? Co1 O3 Na2 111.2(4) . 8_665 ? Na1 O3 Na2 92.9(3) . 8_665 ? P1 O4 Co1 143.0(6) 5_566 . ? P1 O4 Na2 122.5(6) 5_566 . ? Co1 O4 Na2 91.4(3) . . ? P1 O4 Na1 113.2(5) 5_566 5_566 ? Co1 O4 Na1 82.8(3) . 5_566 ? Na2 O4 Na1 82.9(3) . 5_566 ? P1 O4 Na1 87.8(4) 5_566 5_666 ? Co1 O4 Na1 86.4(3) . 5_666 ? Na2 O4 Na1 76.5(3) . 5_666 ? Na1 O4 Na1 156.5(4) 5_566 5_666 ? _refine_diff_density_max 1.684 _refine_diff_density_min -1.583 _refine_diff_density_rms 0.575