data_Melansonite _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H10 K Na2 O24 Si8 Zr' _chemical_formula_weight 795.10 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' 'H' 'H' 0.0000 0.0000 '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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zr' 'Zr' -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 51 _space_group_name_H-M_alt 'P m m a' _space_group_name_Hall '-P 2a 2a' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z' 'x+1/2, -y, -z' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z' '-x-1/2, y, z' _cell_length_a 24.063(5) _cell_length_b 6.9820(14) _cell_length_c 6.5260(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1096.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1776 _cell_measurement_theta_min 0.1 _cell_measurement_theta_max 60 _exptl_crystal_description Platy _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.408 _exptl_crystal_F_000 790 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.035 _exptl_crystal_size_min 0.002 _exptl_absorpt_coefficient_mu 1.280 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type Bruker _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12336 _diffrn_reflns_av_unetI/netI 0.0103 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.917 _diffrn_reflns_theta_max 30.125 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 1776 _reflns_number_gt 1708 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+8.7649P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1776 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1417 _refine_ls_wR_factor_gt 0.1410 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.038 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zr1 Zr 0.5000 0.5000 0.0000 0.01254(18) Uani 1 4 d S T P . . Si1 Si 0.60347(6) 0.5000 0.3918(2) 0.0136(3) Uani 1 2 d S T P . . Si2 Si 0.68187(6) 0.5000 0.0126(2) 0.0172(3) Uani 1 2 d S T P . . Si3 Si 0.60616(4) 0.77182(14) 0.76728(15) 0.0128(2) Uani 1 1 d . . . . . Na1 Na 0.5000 0.0000 0.0000 0.0212(7) Uani 1 4 d S T P . . Na2 Na 0.5000 0.2407(13) 0.5000 0.020(3) Uani 0.256(12) 2 d S T . . . K1 K 0.7500 1.0000 -0.1297(11) 0.075(2) Uani 0.744(12) 4 d S T . . . O1 O 0.7500 0.5000 0.0186(10) 0.0289(14) Uani 1 4 d S T P . . O2 O 0.6130(2) 1.0000 0.7443(7) 0.0253(9) Uani 1 2 d S T P . . O3 O 0.65964(13) 0.6945(5) -0.1107(6) 0.0322(7) Uani 1 1 d . . . . . O4 O 0.65823(19) 0.5000 0.2523(8) 0.0357(12) Uani 1 2 d S T P . . O5 O 0.45045(13) 0.2820(5) 0.1225(6) 0.0320(7) Uani 1 1 d . . . . . O6 O 0.6067(2) 0.6887(5) 0.5357(5) 0.0417(10) Uani 1 1 d . . . . . O7 O 0.5482(2) 0.5000 0.2635(9) 0.0388(12) Uani 1 2 d S T P . . O8 O 0.5487(4) 0.0000 0.2994(13) 0.081(3) Uani 1 2 d S T P . . O9 O 0.6770(11) 1.0000 0.244(2) 0.154(12) Uani 1 2 d S T . . . O10 O 0.7500 0.258(4) -0.4926(18) 0.239(15) Uani 1 2 d S T P . . 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 Zr1 0.0102(3) 0.0112(3) 0.0162(3) 0.000 0.0011(2) 0.000 Si1 0.0189(6) 0.0129(6) 0.0089(5) 0.000 0.0008(5) 0.000 Si2 0.0138(6) 0.0167(6) 0.0212(7) 0.000 -0.0006(5) 0.000 Si3 0.0176(4) 0.0083(4) 0.0125(4) 0.0004(3) 0.0005(3) 0.0003(3) Na1 0.0246(15) 0.0099(13) 0.0291(17) 0.000 0.0052(13) 0.000 Na2 0.019(4) 0.020(5) 0.021(5) 0.000 -0.009(3) 0.000 K1 0.046(2) 0.061(3) 0.119(5) 0.000 0.000 0.000 O1 0.019(3) 0.036(4) 0.031(3) 0.000 0.000 0.000 O2 0.043(2) 0.0095(16) 0.024(2) 0.000 0.0014(18) 0.000 O3 0.0239(14) 0.0240(15) 0.049(2) 0.0116(15) -0.0098(13) 0.0042(12) O4 0.024(2) 0.057(3) 0.026(2) 0.000 0.0109(18) 0.000 O5 0.0216(13) 0.0272(15) 0.047(2) 0.0038(15) 0.0102(14) -0.0063(12) O6 0.086(3) 0.0217(15) 0.0172(14) -0.0074(13) 0.0063(16) -0.0079(18) O7 0.023(2) 0.052(3) 0.042(3) 0.000 -0.011(2) 0.000 O8 0.125(8) 0.049(4) 0.070(5) 0.000 -0.050(5) 0.000 O9 0.31(3) 0.063(9) 0.084(11) 0.000 -0.005(14) 0.000 O10 0.055(6) 0.57(4) 0.095(8) -0.027(15) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zr1 O7 2.074(5) 5_665 ? Zr1 O7 2.074(5) . ? Zr1 O5 2.092(3) 5_665 ? Zr1 O5 2.092(3) 7_565 ? Zr1 O5 2.092(3) 3_655 ? Zr1 O5 2.092(3) . ? Zr1 Na1 3.4910(7) . ? Zr1 Na1 3.4910(7) 1_565 ? Zr1 Na2 3.731(4) . ? Zr1 Na2 3.731(4) 1_554 ? Zr1 Na2 3.731(4) 5_666 ? Zr1 Na2 3.731(4) 5_665 ? Si1 O7 1.572(5) . ? Si1 O4 1.602(5) . ? Si1 O6 1.619(3) 7_565 ? Si1 O6 1.619(3) . ? Si1 Na2 3.158(5) . ? Si1 Na2 3.158(5) 5_666 ? Si2 O1 1.6400(15) . ? Si2 O4 1.664(5) . ? Si2 O3 1.667(3) 7_565 ? Si2 O3 1.667(3) . ? Si3 O5 1.586(3) 5_666 ? Si3 O3 1.607(3) 1_556 ? Si3 O2 1.6087(12) . ? Si3 O6 1.619(3) . ? Si3 Na2 3.0945(11) 5_666 ? Si3 Na1 3.3720(11) 1_566 ? Si3 K1 3.8691(17) 1_556 ? Na1 O8 2.279(7) 5_655 ? Na1 O8 2.279(7) . ? Na1 O5 2.437(3) 7 ? Na1 O5 2.437(3) 3_655 ? Na1 O5 2.437(3) 5_655 ? Na1 O5 2.437(3) . ? Na1 Si3 3.3720(11) 7_564 ? Na1 Si3 3.3720(11) 3_646 ? Na1 Si3 3.3720(11) 1_544 ? Na1 Si3 3.3720(11) 5_666 ? Na1 Zr1 3.4910(7) 1_545 ? Na2 O8 2.432(10) 5_656 ? Na2 O8 2.432(10) . ? Na2 O6 2.624(5) 7_565 ? Na2 O6 2.624(5) 5_666 ? Na2 O7 2.646(8) . ? Na2 O7 2.646(8) 5_666 ? Na2 O5 2.752(4) 3_656 ? Na2 O5 2.752(4) . ? Na2 Si3 3.0945(11) 5_666 ? Na2 Si3 3.0945(11) 7_565 ? Na2 Si1 3.158(5) 5_666 ? K1 O10 2.98(2) 2_665 ? K1 O10 2.98(2) 1_565 ? K1 O9 3.01(2) . ? K1 O9 3.01(2) 2_675 ? K1 O3 3.048(3) 2_675 ? K1 O3 3.048(3) 8_755 ? K1 O3 3.048(3) 7_575 ? K1 O3 3.048(3) . ? K1 O2 3.397(5) 1_554 ? K1 O2 3.397(5) 2_674 ? K1 Si3 3.8691(17) 1_554 ? K1 Si3 3.8691(17) 2_674 ? O1 Si2 1.6400(15) 2_665 ? O2 Si3 1.6087(12) 7_575 ? O2 K1 3.397(5) 1_556 ? O3 Si3 1.607(3) 1_554 ? O5 Si3 1.586(3) 5_666 ? O6 Na2 2.624(5) 5_666 ? O7 Na2 2.646(8) 5_666 ? O8 Na2 2.432(10) 5_656 ? O10 K1 2.98(2) 1_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O7 Zr1 O7 180.0 5_665 . ? O7 Zr1 O5 90.09(14) 5_665 5_665 ? O7 Zr1 O5 89.91(15) . 5_665 ? O7 Zr1 O5 89.91(15) 5_665 7_565 ? O7 Zr1 O5 90.09(14) . 7_565 ? O5 Zr1 O5 86.66(19) 5_665 7_565 ? O7 Zr1 O5 90.09(14) 5_665 3_655 ? O7 Zr1 O5 89.91(15) . 3_655 ? O5 Zr1 O5 93.34(19) 5_665 3_655 ? O5 Zr1 O5 180.00(14) 7_565 3_655 ? O7 Zr1 O5 89.91(15) 5_665 . ? O7 Zr1 O5 90.09(14) . . ? O5 Zr1 O5 180.00(14) 5_665 . ? O5 Zr1 O5 93.34(19) 7_565 . ? O5 Zr1 O5 86.66(19) 3_655 . ? O7 Zr1 Na1 90.0 5_665 . ? O7 Zr1 Na1 90.0 . . ? O5 Zr1 Na1 136.67(9) 5_665 . ? O5 Zr1 Na1 136.67(9) 7_565 . ? O5 Zr1 Na1 43.33(9) 3_655 . ? O5 Zr1 Na1 43.33(9) . . ? O7 Zr1 Na1 90.0 5_665 1_565 ? O7 Zr1 Na1 90.0 . 1_565 ? O5 Zr1 Na1 43.33(9) 5_665 1_565 ? O5 Zr1 Na1 43.33(9) 7_565 1_565 ? O5 Zr1 Na1 136.67(9) 3_655 1_565 ? O5 Zr1 Na1 136.67(9) . 1_565 ? Na1 Zr1 Na1 180.0 . 1_565 ? O7 Zr1 Na2 136.48(13) 5_665 . ? O7 Zr1 Na2 43.52(13) . . ? O5 Zr1 Na2 133.40(13) 5_665 . ? O5 Zr1 Na2 91.07(14) 7_565 . ? O5 Zr1 Na2 88.93(14) 3_655 . ? O5 Zr1 Na2 46.60(13) . . ? Na1 Zr1 Na2 60.98(12) . . ? Na1 Zr1 Na2 119.02(12) 1_565 . ? O7 Zr1 Na2 43.52(13) 5_665 1_554 ? O7 Zr1 Na2 136.48(13) . 1_554 ? O5 Zr1 Na2 91.07(14) 5_665 1_554 ? O5 Zr1 Na2 133.40(13) 7_565 1_554 ? O5 Zr1 Na2 46.60(13) 3_655 1_554 ? O5 Zr1 Na2 88.93(14) . 1_554 ? Na1 Zr1 Na2 60.98(12) . 1_554 ? Na1 Zr1 Na2 119.02(12) 1_565 1_554 ? Na2 Zr1 Na2 122.0(2) . 1_554 ? O7 Zr1 Na2 136.48(13) 5_665 5_666 ? O7 Zr1 Na2 43.52(13) . 5_666 ? O5 Zr1 Na2 88.93(14) 5_665 5_666 ? O5 Zr1 Na2 46.60(13) 7_565 5_666 ? O5 Zr1 Na2 133.40(13) 3_655 5_666 ? O5 Zr1 Na2 91.07(14) . 5_666 ? Na1 Zr1 Na2 119.02(12) . 5_666 ? Na1 Zr1 Na2 60.98(12) 1_565 5_666 ? Na2 Zr1 Na2 58.0(2) . 5_666 ? Na2 Zr1 Na2 180.0(2) 1_554 5_666 ? O7 Zr1 Na2 43.52(13) 5_665 5_665 ? O7 Zr1 Na2 136.48(13) . 5_665 ? O5 Zr1 Na2 46.60(13) 5_665 5_665 ? O5 Zr1 Na2 88.93(14) 7_565 5_665 ? O5 Zr1 Na2 91.07(14) 3_655 5_665 ? O5 Zr1 Na2 133.40(13) . 5_665 ? Na1 Zr1 Na2 119.02(12) . 5_665 ? Na1 Zr1 Na2 60.98(12) 1_565 5_665 ? Na2 Zr1 Na2 180.0 . 5_665 ? Na2 Zr1 Na2 58.0(2) 1_554 5_665 ? Na2 Zr1 Na2 122.0(2) 5_666 5_665 ? O7 Si1 O4 113.2(3) . . ? O7 Si1 O6 110.4(2) . 7_565 ? O4 Si1 O6 106.9(2) . 7_565 ? O7 Si1 O6 110.4(2) . . ? O4 Si1 O6 106.9(2) . . ? O6 Si1 O6 108.9(3) 7_565 . ? O7 Si1 Na2 56.75(17) . . ? O4 Si1 Na2 140.87(14) . . ? O6 Si1 Na2 56.1(2) 7_565 . ? O6 Si1 Na2 112.0(2) . . ? O7 Si1 Na2 56.75(17) . 5_666 ? O4 Si1 Na2 140.87(14) . 5_666 ? O6 Si1 Na2 112.0(2) 7_565 5_666 ? O6 Si1 Na2 56.0(2) . 5_666 ? Na2 Si1 Na2 69.9(3) . 5_666 ? O1 Si2 O4 108.6(3) . . ? O1 Si2 O3 109.40(17) . 7_565 ? O4 Si2 O3 110.13(17) . 7_565 ? O1 Si2 O3 109.41(18) . . ? O4 Si2 O3 110.13(17) . . ? O3 Si2 O3 109.1(3) 7_565 . ? O5 Si3 O3 112.56(19) 5_666 1_556 ? O5 Si3 O2 111.4(2) 5_666 . ? O3 Si3 O2 107.3(2) 1_556 . ? O5 Si3 O6 110.2(2) 5_666 . ? O3 Si3 O6 109.6(2) 1_556 . ? O2 Si3 O6 105.5(2) . . ? O5 Si3 Na2 62.59(15) 5_666 5_666 ? O3 Si3 Na2 158.6(2) 1_556 5_666 ? O2 Si3 Na2 93.4(2) . 5_666 ? O6 Si3 Na2 57.98(19) . 5_666 ? O5 Si3 Na1 42.01(13) 5_666 1_566 ? O3 Si3 Na1 122.84(15) 1_556 1_566 ? O2 Si3 Na1 69.62(17) . 1_566 ? O6 Si3 Na1 126.55(18) . 1_566 ? Na2 Si3 Na1 69.01(9) 5_666 1_566 ? O5 Si3 K1 141.94(17) 5_666 1_556 ? O3 Si3 K1 48.37(14) 1_556 1_556 ? O2 Si3 K1 61.10(18) . 1_556 ? O6 Si3 K1 107.6(2) . 1_556 ? Na2 Si3 K1 148.00(15) 5_666 1_556 ? Na1 Si3 K1 113.88(7) 1_566 1_556 ? O8 Na1 O8 180.0 5_655 . ? O8 Na1 O5 91.70(18) 5_655 7 ? O8 Na1 O5 88.30(18) . 7 ? O8 Na1 O5 88.30(18) 5_655 3_655 ? O8 Na1 O5 91.70(18) . 3_655 ? O5 Na1 O5 180.00(19) 7 3_655 ? O8 Na1 O5 88.30(18) 5_655 5_655 ? O8 Na1 O5 91.70(18) . 5_655 ? O5 Na1 O5 72.19(14) 7 5_655 ? O5 Na1 O5 107.81(14) 3_655 5_655 ? O8 Na1 O5 91.70(18) 5_655 . ? O8 Na1 O5 88.30(18) . . ? O5 Na1 O5 107.81(14) 7 . ? O5 Na1 O5 72.19(14) 3_655 . ? O5 Na1 O5 180.0 5_655 . ? O8 Na1 Si3 90.2(2) 5_655 7_564 ? O8 Na1 Si3 89.8(2) . 7_564 ? O5 Na1 Si3 154.19(7) 7 7_564 ? O5 Na1 Si3 25.81(7) 3_655 7_564 ? O5 Na1 Si3 82.15(7) 5_655 7_564 ? O5 Na1 Si3 97.86(7) . 7_564 ? O8 Na1 Si3 89.8(2) 5_655 3_646 ? O8 Na1 Si3 90.2(2) . 3_646 ? O5 Na1 Si3 25.81(7) 7 3_646 ? O5 Na1 Si3 154.19(7) 3_655 3_646 ? O5 Na1 Si3 97.85(7) 5_655 3_646 ? O5 Na1 Si3 82.14(7) . 3_646 ? Si3 Na1 Si3 180.00(4) 7_564 3_646 ? O8 Na1 Si3 90.2(2) 5_655 1_544 ? O8 Na1 Si3 89.8(2) . 1_544 ? O5 Na1 Si3 97.85(7) 7 1_544 ? O5 Na1 Si3 82.15(7) 3_655 1_544 ? O5 Na1 Si3 25.81(7) 5_655 1_544 ? O5 Na1 Si3 154.19(7) . 1_544 ? Si3 Na1 Si3 56.39(3) 7_564 1_544 ? Si3 Na1 Si3 123.61(3) 3_646 1_544 ? O8 Na1 Si3 89.8(2) 5_655 5_666 ? O8 Na1 Si3 90.2(2) . 5_666 ? O5 Na1 Si3 82.15(7) 7 5_666 ? O5 Na1 Si3 97.85(7) 3_655 5_666 ? O5 Na1 Si3 154.19(7) 5_655 5_666 ? O5 Na1 Si3 25.81(7) . 5_666 ? Si3 Na1 Si3 123.61(3) 7_564 5_666 ? Si3 Na1 Si3 56.39(3) 3_646 5_666 ? Si3 Na1 Si3 180.00(4) 1_544 5_666 ? O8 Na1 Zr1 90.0 5_655 . ? O8 Na1 Zr1 90.0 . . ? O5 Na1 Zr1 143.91(7) 7 . ? O5 Na1 Zr1 36.09(7) 3_655 . ? O5 Na1 Zr1 143.91(7) 5_655 . ? O5 Na1 Zr1 36.09(7) . . ? Si3 Na1 Zr1 61.805(17) 7_564 . ? Si3 Na1 Zr1 118.195(17) 3_646 . ? Si3 Na1 Zr1 118.195(17) 1_544 . ? Si3 Na1 Zr1 61.805(17) 5_666 . ? O8 Na1 Zr1 90.0 5_655 1_545 ? O8 Na1 Zr1 90.0 . 1_545 ? O5 Na1 Zr1 36.09(7) 7 1_545 ? O5 Na1 Zr1 143.91(7) 3_655 1_545 ? O5 Na1 Zr1 36.09(7) 5_655 1_545 ? O5 Na1 Zr1 143.91(7) . 1_545 ? Si3 Na1 Zr1 118.195(17) 7_564 1_545 ? Si3 Na1 Zr1 61.805(17) 3_646 1_545 ? Si3 Na1 Zr1 61.805(17) 1_544 1_545 ? Si3 Na1 Zr1 118.195(17) 5_666 1_545 ? Zr1 Na1 Zr1 180.0 . 1_545 ? O8 Na2 O8 92.5(5) 5_656 . ? O8 Na2 O6 123.6(3) 5_656 7_565 ? O8 Na2 O6 72.9(2) . 7_565 ? O8 Na2 O6 72.9(2) 5_656 5_666 ? O8 Na2 O6 123.6(3) . 5_666 ? O6 Na2 O6 158.3(4) 7_565 5_666 ? O8 Na2 O7 176.4(2) 5_656 . ? O8 Na2 O7 87.00(19) . . ? O6 Na2 O7 59.65(16) 7_565 . ? O6 Na2 O7 104.4(3) 5_666 . ? O8 Na2 O7 87.00(19) 5_656 5_666 ? O8 Na2 O7 176.4(2) . 5_666 ? O6 Na2 O7 104.4(3) 7_565 5_666 ? O6 Na2 O7 59.65(16) 5_666 5_666 ? O7 Na2 O7 93.7(3) . 5_666 ? O8 Na2 O5 78.4(2) 5_656 3_656 ? O8 Na2 O5 110.2(3) . 3_656 ? O6 Na2 O5 58.47(10) 7_565 3_656 ? O6 Na2 O5 118.92(14) 5_666 3_656 ? O7 Na2 O5 105.1(2) . 3_656 ? O7 Na2 O5 66.17(16) 5_666 3_656 ? O8 Na2 O5 110.2(3) 5_656 . ? O8 Na2 O5 78.4(2) . . ? O6 Na2 O5 118.92(14) 7_565 . ? O6 Na2 O5 58.47(10) 5_666 . ? O7 Na2 O5 66.17(16) . . ? O7 Na2 O5 105.1(2) 5_666 . ? O5 Na2 O5 168.0(4) 3_656 . ? O8 Na2 Si3 83.4(2) 5_656 5_666 ? O8 Na2 Si3 94.3(2) . 5_666 ? O6 Na2 Si3 149.63(13) 7_565 5_666 ? O6 Na2 Si3 31.55(7) 5_666 5_666 ? O7 Na2 Si3 92.99(16) . 5_666 ? O7 Na2 Si3 89.23(15) 5_666 5_666 ? O5 Na2 Si3 149.91(8) 3_656 5_666 ? O5 Na2 Si3 30.76(6) . 5_666 ? O8 Na2 Si3 94.3(2) 5_656 7_565 ? O8 Na2 Si3 83.4(2) . 7_565 ? O6 Na2 Si3 31.55(7) 7_565 7_565 ? O6 Na2 Si3 149.63(13) 5_666 7_565 ? O7 Na2 Si3 89.23(15) . 7_565 ? O7 Na2 Si3 92.99(16) 5_666 7_565 ? O5 Na2 Si3 30.76(6) 3_656 7_565 ? O5 Na2 Si3 149.91(8) . 7_565 ? Si3 Na2 Si3 176.8(3) 5_666 7_565 ? O8 Na2 Si1 84.01(19) 5_656 5_666 ? O8 Na2 Si1 153.7(2) . 5_666 ? O6 Na2 Si1 130.1(3) 7_565 5_666 ? O6 Na2 Si1 30.80(10) 5_666 5_666 ? O7 Na2 Si1 94.8(3) . 5_666 ? O7 Na2 Si1 29.80(12) 5_666 5_666 ? O5 Na2 Si1 94.67(15) 3_656 5_666 ? O5 Na2 Si1 78.38(13) . 5_666 ? Si3 Na2 Si1 59.44(6) 5_666 5_666 ? Si3 Na2 Si1 122.75(17) 7_565 5_666 ? O8 Na2 Si1 153.7(2) 5_656 . ? O8 Na2 Si1 84.01(19) . . ? O6 Na2 Si1 30.80(10) 7_565 . ? O6 Na2 Si1 130.1(3) 5_666 . ? O7 Na2 Si1 29.80(12) . . ? O7 Na2 Si1 94.8(3) 5_666 . ? O5 Na2 Si1 78.38(13) 3_656 . ? O5 Na2 Si1 94.67(15) . . ? Si3 Na2 Si1 122.75(17) 5_666 . ? Si3 Na2 Si1 59.44(6) 7_565 . ? Si1 Na2 Si1 110.1(3) 5_666 . ? O10 K1 O10 74.6(9) 2_665 1_565 ? O10 K1 O9 130.2(4) 2_665 . ? O10 K1 O9 130.2(4) 1_565 . ? O10 K1 O9 130.2(4) 2_665 2_675 ? O10 K1 O9 130.2(4) 1_565 2_675 ? O9 K1 O9 71.5(9) . 2_675 ? O10 K1 O3 117.1(3) 2_665 2_675 ? O10 K1 O3 67.0(3) 1_565 2_675 ? O9 K1 O3 112.6(3) . 2_675 ? O9 K1 O3 63.3(3) 2_675 2_675 ? O10 K1 O3 67.0(3) 2_665 8_755 ? O10 K1 O3 117.1(3) 1_565 8_755 ? O9 K1 O3 112.6(3) . 8_755 ? O9 K1 O3 63.3(3) 2_675 8_755 ? O3 K1 O3 88.81(12) 2_675 8_755 ? O10 K1 O3 117.1(3) 2_665 7_575 ? O10 K1 O3 67.0(3) 1_565 7_575 ? O9 K1 O3 63.3(3) . 7_575 ? O9 K1 O3 112.6(3) 2_675 7_575 ? O3 K1 O3 91.00(12) 2_675 7_575 ? O3 K1 O3 175.3(3) 8_755 7_575 ? O10 K1 O3 67.0(3) 2_665 . ? O10 K1 O3 117.1(3) 1_565 . ? O9 K1 O3 63.3(3) . . ? O9 K1 O3 112.6(3) 2_675 . ? O3 K1 O3 175.3(3) 2_675 . ? O3 K1 O3 91.01(12) 8_755 . ? O3 K1 O3 88.80(12) 7_575 . ? O10 K1 O2 78.89(13) 2_665 1_554 ? O10 K1 O2 78.89(13) 1_565 1_554 ? O9 K1 O2 68.3(4) . 1_554 ? O9 K1 O2 139.8(5) 2_675 1_554 ? O3 K1 O2 134.58(9) 2_675 1_554 ? O3 K1 O2 134.58(9) 8_755 1_554 ? O3 K1 O2 46.98(6) 7_575 1_554 ? O3 K1 O2 46.98(6) . 1_554 ? O10 K1 O2 78.89(13) 2_665 2_674 ? O10 K1 O2 78.89(13) 1_565 2_674 ? O9 K1 O2 139.8(5) . 2_674 ? O9 K1 O2 68.3(4) 2_675 2_674 ? O3 K1 O2 46.98(6) 2_675 2_674 ? O3 K1 O2 46.98(6) 8_755 2_674 ? O3 K1 O2 134.58(9) 7_575 2_674 ? O3 K1 O2 134.58(9) . 2_674 ? O2 K1 O2 152.0(3) 1_554 2_674 ? O10 K1 Si3 67.19(13) 2_665 1_554 ? O10 K1 Si3 96.4(2) 1_565 1_554 ? O9 K1 Si3 67.6(4) . 1_554 ? O9 K1 Si3 131.6(4) 2_675 1_554 ? O3 K1 Si3 158.95(11) 2_675 1_554 ? O3 K1 Si3 110.92(7) 8_755 1_554 ? O3 K1 Si3 69.95(6) 7_575 1_554 ? O3 K1 Si3 23.20(6) . 1_554 ? O2 K1 Si3 24.491(19) 1_554 1_554 ? O2 K1 Si3 145.68(16) 2_674 1_554 ? O10 K1 Si3 96.4(2) 2_665 2_674 ? O10 K1 Si3 67.19(13) 1_565 2_674 ? O9 K1 Si3 131.6(4) . 2_674 ? O9 K1 Si3 67.6(4) 2_675 2_674 ? O3 K1 Si3 23.20(6) 2_675 2_674 ? O3 K1 Si3 69.95(6) 8_755 2_674 ? O3 K1 Si3 110.92(7) 7_575 2_674 ? O3 K1 Si3 158.95(11) . 2_674 ? O2 K1 Si3 145.68(16) 1_554 2_674 ? O2 K1 Si3 24.491(19) 2_674 2_674 ? Si3 K1 Si3 160.0(2) 1_554 2_674 ? Si2 O1 Si2 177.3(5) . 2_665 ? Si3 O2 Si3 164.1(3) . 7_575 ? Si3 O2 K1 94.41(18) . 1_556 ? Si3 O2 K1 94.41(18) 7_575 1_556 ? Si3 O3 Si2 140.3(2) 1_554 . ? Si3 O3 K1 108.43(17) 1_554 . ? Si2 O3 K1 111.16(16) . . ? Si1 O4 Si2 144.6(3) . . ? Si3 O5 Zr1 146.7(2) 5_666 . ? Si3 O5 Na1 112.18(17) 5_666 . ? Zr1 O5 Na1 100.57(12) . . ? Si3 O5 Na2 86.64(16) 5_666 . ? Zr1 O5 Na2 99.87(19) . . ? Na1 O5 Na2 89.83(19) . . ? Si1 O6 Si3 146.4(2) . . ? Si1 O6 Na2 93.2(3) . 5_666 ? Si3 O6 Na2 90.5(2) . 5_666 ? Si1 O7 Zr1 156.1(4) . . ? Si1 O7 Na2 93.5(2) . . ? Zr1 O7 Na2 103.82(15) . . ? Si1 O7 Na2 93.5(2) . 5_666 ? Zr1 O7 Na2 103.82(15) . 5_666 ? Na2 O7 Na2 86.3(3) . 5_666 ? Na1 O8 Na2 102.3(3) . 5_656 ? Na1 O8 Na2 102.3(3) . . ? Na2 O8 Na2 87.4(5) 5_656 . ? _refine_diff_density_max 2.116 _refine_diff_density_min -1.069 _refine_diff_density_rms 0.162 _shelx_res_file ; uk124.res created by SHELXL-2014/7 TITL uk124.ins in Pmma CELL 0.71073 24.0630 6.9820 6.5260 90.000 90.000 90.000 ZERR 2.00 0.0048 0.0014 0.0013 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, Z SYMM -X, Y, -Z SYMM 0.5+X, -Y, -Z SFAC O H NA SI ZR K UNIT 48 20 4 16 2 2 L.S. 10 BOND FMAP 2 PLAN 20 ACTA WGHT 0.059900 8.764900 FVAR 0.33627 ZR1 5 0.500000 0.500000 0.000000 10.25000 0.01020 0.01117 = 0.01623 0.00000 0.00114 0.00000 SI1 4 0.603472 0.500000 0.391775 10.50000 0.01891 0.01289 = 0.00886 0.00000 0.00076 0.00000 SI2 4 0.681866 0.500000 0.012629 10.50000 0.01382 0.01669 = 0.02117 0.00000 -0.00057 0.00000 SI3 4 0.606162 0.771819 0.767280 11.00000 0.01760 0.00829 = 0.01250 0.00040 0.00053 0.00027 NA1 3 0.500000 0.000000 0.000000 10.25000 0.02460 0.00995 = 0.02911 0.00000 0.00525 0.00000 NA2 3 0.500000 0.240733 0.500000 0.12560 0.01880 0.02028 = 0.02082 0.00000 -0.00859 0.00000 K1 6 0.750000 1.000000 -0.129703 0.18594 0.04564 0.06133 = 0.11876 0.00000 0.00000 0.00000 O1 1 0.750000 0.500000 0.018629 10.25000 0.01911 0.03639 = 0.03117 0.00000 0.00000 0.00000 O2 1 0.613013 1.000000 0.744252 10.50000 0.04283 0.00948 = 0.02370 0.00000 0.00137 0.00000 O3 1 0.659643 0.694531 -0.110700 11.00000 0.02390 0.02399 = 0.04856 0.01157 -0.00975 0.00421 O4 1 0.658227 0.500000 0.252268 10.50000 0.02400 0.05705 = 0.02612 0.00000 0.01093 0.00000 O5 1 0.450448 0.282043 0.122532 11.00000 0.02164 0.02721 = 0.04712 0.00377 0.01015 -0.00629 O6 1 0.606663 0.688662 0.535662 11.00000 0.08604 0.02175 = 0.01725 -0.00741 0.00627 -0.00785 O7 1 0.548160 0.500000 0.263526 10.50000 0.02268 0.05199 = 0.04164 0.00000 -0.01071 0.00000 O8 1 0.548731 0.000000 0.299438 10.50000 0.12534 0.04918 = 0.06987 0.00000 -0.04973 0.00000 O9 1 0.677026 1.000000 0.244013 0.38098 0.31479 0.06265 = 0.08382 0.00000 -0.00454 0.00000 O10 1 0.750000 0.258264 -0.492578 10.50000 0.05481 0.56883 = 0.09485 -0.02655 0.00000 0.00000 HKLF 4 REM uk124.ins in Pmma REM R1 = 0.0487 for 1708 Fo > 4sig(Fo) and 0.0499 for all 1776 data REM 109 parameters refined using 0 restraints END WGHT 0.0416 7.0374 REM Highest difference peak 2.116, deepest hole -1.069, 1-sigma level 0.162 Q1 1 0.7500 0.8291 -0.2187 10.50000 0.05 2.12 Q2 1 0.7500 1.0000 0.3761 10.25000 0.05 1.84 Q3 1 0.7500 0.5000 -0.4733 10.25000 0.05 1.80 Q4 1 0.7500 1.0000 0.0657 10.25000 0.05 0.97 Q5 1 0.7500 0.1442 -0.3586 10.50000 0.05 0.90 Q6 1 0.5951 0.0000 0.2323 10.50000 0.05 0.85 Q7 1 0.5170 0.0000 0.0837 10.50000 0.05 0.76 Q8 1 0.5300 0.5000 -0.0036 10.50000 0.05 0.74 Q9 1 0.5012 0.5000 0.0957 10.50000 0.05 0.66 Q10 1 0.4852 0.0000 0.0277 10.50000 0.05 0.53 Q11 1 0.5000 0.0553 0.0000 10.50000 0.05 0.46 Q12 1 0.6903 0.5000 0.3868 10.50000 0.05 0.46 Q13 1 0.6856 0.5000 0.5280 10.50000 0.05 0.42 Q14 1 0.5389 0.0731 0.3467 11.00000 0.05 0.41 Q15 1 0.5000 0.4295 0.0000 10.50000 0.05 0.41 Q16 1 0.6303 1.0000 0.3563 10.50000 0.05 0.40 Q17 1 0.7203 0.1613 -0.5244 11.00000 0.05 0.40 Q18 1 0.6399 0.5000 0.3747 10.50000 0.05 0.39 Q19 1 0.5773 0.5000 0.2966 10.50000 0.05 0.37 Q20 1 0.6221 0.5000 0.6384 10.50000 0.05 0.37 ; _shelx_res_checksum 59652 _shelx_hkl_file ; -3 0 0 0.1339 0.1120 3 0 0 0.2255 0.0960 -4 0 0 334.19 4.73 4 0 0 309.48 4.56 -5 0 0 1.0984 0.2104 5 0 0 0.8495 0.1807 -6 0 0 25.803 0.612 6 0 0 26.232 0.535 -7 0 0 4.1948 0.5381 7 0 0 3.9901 0.6494 -8 0 0 1887.52 24.36 8 0 0 1901.55 21.50 -9 0 0 3.9996 0.3812 9 0 0 4.2371 0.4060 -10 0 0 396.73 5.49 10 0 0 388.84 4.58 -11 0 0 1.0353 0.3171 11 0 0 1.0007 0.2649 -12 0 0 1073.94 13.93 12 0 0 1066.37 12.26 -13 0 0 3.5932 0.4082 13 0 0 2.5475 0.4006 -14 0 0 1970.84 25.97 14 0 0 1975.16 26.50 -15 0 0 3.0681 0.4913 15 0 0 3.5849 0.4596 -16 0 0 301.93 4.23 16 0 0 294.05 4.39 -17 0 0 2.4995 0.5726 17 0 0 3.5383 0.6216 -18 0 0 2491.41 32.13 18 0 0 2478.42 33.45 -20 0 0 2332.53 30.22 20 0 0 2330.31 31.46 -21 0 0 5.1716 0.8107 21 0 0 4.9521 1.3723 -22 0 0 33.412 1.498 22 0 0 34.126 1.445 -23 0 0 6.2093 0.9115 23 0 0 5.5991 0.8411 -24 0 0 8.1550 0.9819 24 0 0 8.6310 0.9373 -25 0 0 6.4812 0.9556 25 0 0 7.5829 1.1970 -26 0 0 97.504 3.371 26 0 0 95.906 3.004 -27 0 0 7.8591 1.3958 27 0 0 10.151 1.923 -28 0 0 548.87 12.81 28 0 0 554.03 11.38 -29 0 0 6.3912 1.4275 29 0 0 9.2889 1.4029 -30 0 0 29.746 2.242 30 0 0 27.440 2.007 -31 0 0 3.1549 1.0635 31 0 0 4.7062 1.4344 -32 0 0 16.779 1.445 32 0 0 23.292 2.014 -33 0 0 2.9871 1.1469 33 0 0 4.6217 1.5402 0 -1 0 2221.43 39.19 0 1 0 2216.57 35.65 -1 -1 0 1.6964 0.1578 1 -1 0 1.6609 0.1179 -1 1 0 1.7598 0.2087 1 1 0 1.7536 0.1819 -2 -1 0 225.95 2.69 2 -1 0 224.76 4.52 -2 1 0 223.79 3.30 2 1 0 220.85 3.10 -3 -1 0 1.0309 0.1685 3 -1 0 0.7558 0.1454 -3 1 0 0.9552 0.1670 3 1 0 1.0072 0.1877 -4 -1 0 39.559 0.588 4 -1 0 38.058 0.878 -4 1 0 37.368 0.682 4 1 0 40.263 0.810 -5 -1 0 0.9761 0.2050 5 -1 0 0.9181 0.2091 -5 1 0 1.0202 0.1889 5 1 0 1.1793 0.2499 -6 -1 0 961.05 11.69 6 -1 0 912.86 10.55 -6 1 0 910.74 14.03 6 1 0 922.67 12.47 -7 -1 0 1.6787 0.2758 7 -1 0 1.5497 0.2095 -7 1 0 1.7572 0.2310 7 1 0 1.5804 0.2923 -8 -1 0 14.036 0.541 8 -1 0 13.254 0.421 -8 1 0 13.718 0.585 8 1 0 14.594 0.598 -9 -1 0 9.1068 0.4058 9 -1 0 7.9337 0.3015 -9 1 0 7.9491 0.3838 9 1 0 8.3237 0.4307 -10 -1 0 143.07 1.87 10 -1 0 138.98 1.67 -10 1 0 142.92 1.98 10 1 0 142.22 2.18 -11 -1 0 8.1956 0.4423 11 -1 0 7.5636 0.3195 -11 1 0 6.7968 0.4007 11 1 0 7.5766 0.4599 -12 -1 0 435.85 5.85 12 -1 0 433.95 5.11 -12 1 0 436.46 5.46 12 1 0 430.12 6.07 -13 -1 0 12.045 0.554 13 -1 0 12.092 0.497 -13 1 0 10.741 0.503 13 1 0 12.166 0.573 -14 -1 0 4.5463 0.4327 14 -1 0 5.4870 0.4615 -14 1 0 4.0134 0.4150 14 1 0 4.7544 0.4731 -15 -1 0 2.1256 0.4144 15 -1 0 2.1949 0.4364 -15 1 0 1.6363 0.3941 15 1 0 1.8522 0.4502 -16 -1 0 39.811 1.031 16 -1 0 37.917 1.071 -16 1 0 39.031 1.044 16 1 0 38.148 1.090 -17 -1 0 -0.2623 0.4161 17 -1 0 0.6408 0.4729 -17 1 0 0.7544 0.4419 17 1 0 -0.0561 0.4715 -18 -1 0 295.89 4.20 18 -1 0 285.65 5.03 -18 1 0 286.80 4.20 18 1 0 289.92 4.36 -19 -1 0 4.3790 0.5512 19 -1 0 4.6415 0.7519 -19 1 0 4.9248 0.6448 19 1 0 4.4391 0.6105 -20 -1 0 200.83 2.78 20 -1 0 194.15 3.72 -20 1 0 199.38 3.48 20 1 0 201.02 3.24 -21 -1 0 1.6084 0.5380 21 -1 0 0.7627 0.7170 -21 1 0 0.6877 0.5982 21 1 0 1.2760 0.5927 -22 -1 0 259.69 4.25 22 -1 0 255.34 4.71 -22 1 0 257.74 5.10 22 1 0 263.68 4.72 -23 -1 0 2.2807 0.6599 23 -1 0 1.5328 0.7951 -23 1 0 2.2748 0.8215 23 1 0 2.4829 0.7876 -24 -1 0 2.3205 0.7057 24 -1 0 2.8370 0.8523 -24 1 0 2.2251 0.8673 24 1 0 3.1711 1.0238 -25 -1 0 1.9633 0.7307 25 -1 0 0.9634 0.8355 -25 1 0 2.6462 1.1855 25 1 0 2.0414 1.0643 -26 -1 0 33.704 1.586 26 -1 0 33.630 1.572 -26 1 0 33.891 2.167 26 1 0 33.546 1.915 -27 -1 0 2.5697 0.9073 27 -1 0 3.3750 1.1984 -27 1 0 4.3844 1.3216 27 1 0 1.2206 1.1104 -28 -1 0 84.925 2.481 28 -1 0 94.751 2.995 -28 1 0 87.109 3.358 28 1 0 87.273 2.952 -29 -1 0 1.7374 0.9478 29 -1 0 2.4207 1.2535 -29 1 0 -0.1360 1.3223 29 1 0 2.9722 1.2649 -30 -1 0 12.871 1.287 30 -1 0 18.943 1.765 -30 1 0 15.471 1.876 30 1 0 17.357 1.741 -31 -1 0 0.9981 0.9892 31 -1 0 1.1478 1.3358 -31 1 0 -0.3539 1.3566 31 1 0 1.5996 1.3415 -32 -1 0 57.748 2.219 32 -1 0 61.487 2.872 -32 1 0 58.535 2.990 32 1 0 57.762 2.707 -33 -1 0 2.1206 1.0973 33 -1 0 5.1057 1.5210 -33 1 0 1.8461 1.4987 33 1 0 1.1781 1.3962 0 -2 0 1095.19 14.58 0 2 0 1113.10 15.50 -1 -2 0 3.1818 0.3138 1 -2 0 4.6882 0.2610 -1 2 0 5.0727 0.4305 1 2 0 3.1337 0.3247 -2 -2 0 12.232 0.525 2 -2 0 12.462 0.402 -2 2 0 12.234 0.642 2 2 0 11.961 0.623 -3 -2 0 1.0941 0.2328 3 -2 0 0.7655 0.2056 -3 2 0 0.7490 0.3495 3 2 0 1.0787 0.2352 -4 -2 0 2044.17 25.09 4 -2 0 2034.15 25.94 -4 2 0 1986.61 29.17 4 2 0 2042.99 27.47 -5 -2 0 0.1594 0.2453 5 -2 0 0.5133 0.2081 -5 2 0 0.1187 0.2593 5 2 0 0.5649 0.2678 -6 -2 0 1235.77 15.32 6 -2 0 1210.12 15.52 -6 2 0 1196.02 16.23 6 2 0 1257.05 16.69 -7 -2 0 1.0713 0.2664 7 -2 0 0.7134 0.2318 -7 2 0 1.1588 0.2688 7 2 0 0.8827 0.3036 -8 -2 0 83.075 1.227 8 -2 0 80.015 1.136 -8 2 0 79.996 1.273 8 2 0 82.452 1.552 -9 -2 0 0.5501 0.2511 9 -2 0 0.7616 0.2477 -9 2 0 0.3750 0.2457 9 2 0 0.9710 0.3364 -10 -2 0 125.86 1.63 10 -2 0 126.88 1.66 -10 2 0 124.37 2.01 10 2 0 125.99 2.08 -11 -2 0 4.6349 0.3321 11 -2 0 4.5519 0.3233 -11 2 0 4.6248 0.3233 11 2 0 4.7822 0.4428 -12 -2 0 738.21 8.48 12 -2 0 710.21 8.39 -12 2 0 720.69 9.95 12 2 0 734.26 10.11 -13 -2 0 3.2461 0.3630 13 -2 0 3.6122 0.3420 -13 2 0 3.9223 0.4444 13 2 0 3.5030 0.4658 -14 -2 0 170.47 2.27 14 -2 0 168.51 2.70 -14 2 0 168.53 2.41 14 2 0 171.85 2.42 -15 -2 0 2.9619 0.3881 15 -2 0 2.5367 0.5081 -15 2 0 2.2818 0.4331 15 2 0 3.1928 0.4174 -16 -2 0 833.85 9.82 16 -2 0 815.81 11.45 -16 2 0 827.86 11.31 16 2 0 839.80 11.45 -17 -2 0 0.9798 0.3950 17 -2 0 0.7484 0.5321 -17 2 0 -0.2708 0.4819 17 2 0 1.2163 0.4901 -18 -2 0 8.1833 0.5414 18 -2 0 9.3130 0.8504 -18 2 0 8.6338 0.6723 18 2 0 8.7511 0.6657 -19 -2 0 0.4368 0.4801 19 -2 0 0.3531 0.7082 -19 2 0 1.6894 0.5627 19 2 0 0.1350 0.6550 -20 -2 0 14.658 0.759 20 -2 0 12.875 0.980 -20 2 0 14.221 0.825 20 2 0 14.461 0.995 -21 -2 0 1.0682 0.5985 21 -2 0 0.7188 0.7425 -21 2 0 0.3327 0.6435 21 2 0 0.5966 0.6986 -22 -2 0 405.49 6.23 22 -2 0 400.69 6.88 -22 2 0 392.18 7.45 22 2 0 404.01 6.88 -23 -2 0 0.9554 0.6476 23 -2 0 0.6600 0.8048 -23 2 0 -0.2546 0.8049 23 2 0 0.5503 0.7608 -24 -2 0 163.51 3.04 24 -2 0 161.55 3.38 -24 2 0 160.53 3.67 24 2 0 165.96 3.40 -25 -2 0 -0.1770 0.6801 25 -2 0 1.5334 0.8662 -25 2 0 0.5245 1.1601 25 2 0 -0.1424 0.8075 -26 -2 0 32.964 1.551 26 -2 0 33.088 1.605 -26 2 0 32.596 2.193 26 2 0 37.173 1.625 -27 -2 0 0.8951 0.8315 27 -2 0 0.8717 0.9332 -27 2 0 -0.5651 1.2260 27 2 0 0.6282 1.0818 -28 -2 0 115.72 2.96 28 -2 0 121.30 2.93 -28 2 0 114.74 3.98 28 2 0 121.25 3.59 -29 -2 0 0.0101 0.9000 29 -2 0 1.2098 1.0348 -29 2 0 0.5164 1.3372 29 2 0 -0.5505 1.1961 -30 -2 0 4.7836 1.0731 30 -2 0 5.8417 1.4433 -30 2 0 4.4602 1.5953 30 2 0 5.9784 1.4137 -31 -2 0 1.0793 1.0065 31 -2 0 2.7652 1.3952 -31 2 0 0.2929 1.4174 31 2 0 -0.0871 1.2678 -32 -2 0 178.61 4.22 32 -2 0 187.12 5.02 -32 2 0 187.15 5.71 32 2 0 191.63 5.04 -33 -2 0 2.5956 1.1295 33 -2 0 3.4469 1.4894 -33 2 0 1.6322 1.6610 33 2 0 0.2339 1.4032 0 -3 0 70.438 1.590 0 3 0 72.285 1.622 -1 -3 0 0.6603 0.3195 1 -3 0 0.1429 0.2684 -1 3 0 0.3075 0.4036 1 3 0 0.2680 0.2880 -2 -3 0 47.736 0.998 2 -3 0 47.403 0.933 -2 3 0 46.460 1.249 2 3 0 47.112 1.116 -3 -3 0 2.6526 0.3539 3 -3 0 2.7934 0.3366 -3 3 0 2.9505 0.4590 3 3 0 2.8045 0.3948 -4 -3 0 146.07 2.21 4 -3 0 144.00 2.29 -4 3 0 142.68 2.79 4 3 0 150.35 2.64 -5 -3 0 23.402 0.683 5 -3 0 22.369 0.767 -5 3 0 22.545 0.865 5 3 0 23.124 0.666 -6 -3 0 157.50 2.01 6 -3 0 155.76 2.53 -6 3 0 154.91 2.57 6 3 0 155.74 2.39 -7 -3 0 0.4057 0.2744 7 -3 0 -0.1223 0.3244 -7 3 0 0.4486 0.3082 7 3 0 0.2053 0.2993 -8 -3 0 63.360 1.026 8 -3 0 60.479 1.472 -8 3 0 62.319 1.180 8 3 0 61.178 1.200 -9 -3 0 0.1530 0.2974 9 -3 0 0.3965 0.3716 -9 3 0 -0.0286 0.3115 9 3 0 0.1419 0.3316 -10 -3 0 915.01 10.96 10 -3 0 876.68 12.30 -10 3 0 909.80 13.92 10 3 0 904.44 12.62 -11 -3 0 0.1782 0.3223 11 -3 0 0.7549 0.4134 -11 3 0 0.3250 0.2888 11 3 0 0.2846 0.3771 -12 -3 0 244.35 3.19 12 -3 0 229.80 3.60 -12 3 0 247.08 4.12 12 3 0 242.14 3.66 -13 -3 0 0.2924 0.3581 13 -3 0 0.1242 0.4461 -13 3 0 -0.3135 0.4196 13 3 0 0.1350 0.4200 -14 -3 0 24.107 0.815 14 -3 0 24.733 0.945 -14 3 0 23.728 1.055 14 3 0 23.431 0.937 -15 -3 0 0.8802 0.4701 15 -3 0 0.1252 0.5030 -15 3 0 0.7279 0.5689 15 3 0 0.5367 0.4842 -16 -3 0 118.08 2.10 16 -3 0 118.06 2.14 -16 3 0 119.10 2.44 16 3 0 116.68 2.16 -17 -3 0 0.1995 0.4957 17 -3 0 -0.2260 0.5420 -17 3 0 -0.2167 0.6136 17 3 0 0.3686 0.5196 -18 -3 0 116.57 2.13 18 -3 0 116.19 2.17 -18 3 0 117.94 2.16 18 3 0 115.65 2.18 -19 -3 0 1.1208 0.5444 19 -3 0 1.2561 0.6242 -19 3 0 0.4957 0.5823 19 3 0 1.5060 0.5735 -20 -3 0 124.52 2.27 20 -3 0 122.67 2.32 -20 3 0 125.46 2.33 20 3 0 126.31 2.70 -21 -3 0 -0.2820 0.5767 21 -3 0 -0.1558 0.7468 -21 3 0 0.2977 0.6355 21 3 0 0.0857 0.7188 -22 -3 0 203.16 3.38 22 -3 0 201.94 3.97 -22 3 0 208.06 3.44 22 3 0 210.62 4.01 -23 -3 0 1.9833 0.7110 23 -3 0 1.8974 0.8516 -23 3 0 1.0497 0.9258 23 3 0 0.8392 0.8229 -24 -3 0 30.359 1.349 24 -3 0 34.038 1.566 -24 3 0 33.616 2.208 24 3 0 34.116 1.585 -25 -3 0 2.7606 0.7776 25 -3 0 2.8846 0.9515 -25 3 0 2.9257 1.3252 25 3 0 2.0714 0.9263 -26 -3 0 19.880 1.163 26 -3 0 18.349 1.322 -26 3 0 19.118 1.895 26 3 0 19.771 1.365 -27 -3 0 -0.2239 0.8480 27 -3 0 1.4969 0.9936 -27 3 0 -0.6391 1.3316 27 3 0 0.9185 0.9746 -28 -3 0 335.86 6.49 28 -3 0 332.30 7.80 -28 3 0 321.84 8.51 28 3 0 342.87 6.22 -29 -3 0 1.7439 0.9578 29 -3 0 2.8928 1.4745 -29 3 0 0.6743 1.4580 29 3 0 1.2571 1.2319 -30 -3 0 42.641 1.919 30 -3 0 48.239 3.645 -30 3 0 42.126 2.733 30 3 0 48.210 2.451 -31 -3 0 -0.1846 0.9844 31 -3 0 2.9072 2.1775 -31 3 0 -1.224 1.433 31 3 0 -0.6436 1.2948 -32 -3 0 15.368 1.400 32 -3 0 13.302 2.718 -32 3 0 13.149 2.000 32 3 0 13.729 1.783 0 -4 0 9999.00 130.20 0 4 0 9722.45 165.39 -1 -4 0 21.545 2.447 1 -4 0 18.512 1.246 1 4 0 22.382 1.927 -2 -4 0 622.36 8.58 2 -4 0 635.94 8.31 -2 4 0 635.57 10.92 2 4 0 631.34 9.09 -3 -4 0 2.1498 0.4021 3 -4 0 0.4747 0.3553 -3 4 0 1.5338 0.5056 3 4 0 3.9296 0.7182 -4 -4 0 8.0387 0.5197 4 -4 0 7.2654 0.5004 -4 4 0 7.8851 0.6660 4 4 0 7.8728 0.5792 -5 -4 0 0.9963 0.3886 5 -4 0 0.7417 0.3927 -5 4 0 0.7351 0.4281 5 4 0 0.9948 0.4526 -6 -4 0 28.723 0.887 6 -4 0 29.279 0.932 -6 4 0 27.250 0.950 6 4 0 29.085 1.047 -7 -4 0 2.8065 0.4381 7 -4 0 1.7690 0.4460 -7 4 0 2.4991 0.4630 7 4 0 3.3107 0.5433 -8 -4 0 555.56 8.63 8 -4 0 546.46 9.11 -8 4 0 558.17 7.67 8 4 0 559.13 7.83 -9 -4 0 4.2650 0.4346 9 -4 0 4.2620 0.6414 -9 4 0 4.1085 0.4589 9 4 0 4.4410 0.4559 -10 -4 0 908.93 10.41 10 -4 0 881.17 12.31 -10 4 0 900.94 13.65 10 4 0 902.83 12.84 -11 -4 0 0.4811 0.3940 11 -4 0 1.6663 0.4640 -11 4 0 0.4820 0.5465 11 4 0 0.5654 0.4300 -12 -4 0 340.89 5.29 12 -4 0 335.86 5.89 -12 4 0 337.07 5.66 12 4 0 343.55 5.04 -13 -4 0 1.8102 0.4601 13 -4 0 2.5142 0.6835 -13 4 0 0.8243 0.5870 13 4 0 1.9384 0.5170 -14 -4 0 485.10 6.88 14 -4 0 490.35 8.25 -14 4 0 484.39 7.92 14 4 0 491.56 7.08 -15 -4 0 2.1401 0.5324 15 -4 0 2.7687 0.7520 -15 4 0 2.8070 0.6884 15 4 0 2.8089 0.5776 -16 -4 0 237.89 3.91 16 -4 0 234.22 4.43 -16 4 0 239.48 4.26 16 4 0 239.22 3.79 -17 -4 0 0.6620 0.5864 17 -4 0 1.2016 0.7559 -17 4 0 -0.0401 0.7800 17 4 0 1.5229 0.5884 -18 -4 0 1005.44 14.69 18 -4 0 1018.54 16.61 -18 4 0 1037.96 21.54 18 4 0 1026.67 14.33 -19 -4 0 0.9970 0.6476 19 -4 0 1.1796 0.8360 -19 4 0 0.1695 0.8569 19 4 0 1.5681 0.6388 -20 -4 0 861.13 12.70 20 -4 0 869.52 14.36 -20 4 0 880.91 14.92 20 4 0 873.45 14.01 -21 -4 0 0.6067 0.6925 21 -4 0 2.4948 0.9237 -21 4 0 1.9404 0.8092 21 4 0 3.1642 0.8434 -22 -4 0 95.175 2.156 22 -4 0 93.696 2.477 -22 4 0 97.027 2.319 22 4 0 101.33 3.08 -23 -4 0 0.9365 0.7172 23 -4 0 0.8423 0.9090 -23 4 0 1.0618 1.0104 23 4 0 -0.1341 1.0921 -24 -4 0 4.4530 0.8251 24 -4 0 5.2228 1.3673 -24 4 0 3.4874 1.3923 24 4 0 4.9775 1.2970 -25 -4 0 1.0305 0.7818 25 -4 0 -0.8814 1.2689 -25 4 0 0.2620 1.3619 25 4 0 2.2738 1.2215 -26 -4 0 54.005 1.747 26 -4 0 57.730 2.631 -26 4 0 56.476 2.876 26 4 0 57.774 2.558 -27 -4 0 0.3634 0.9050 27 -4 0 2.0448 1.4272 -27 4 0 -0.3866 1.4050 27 4 0 1.4621 1.3546 -28 -4 0 412.88 10.13 28 -4 0 414.70 9.41 -28 4 0 403.52 10.22 28 4 0 419.74 9.19 -29 -4 0 2.4757 1.0039 29 -4 0 2.3995 1.5047 -29 4 0 1.0239 1.5794 29 4 0 1.2340 1.4253 -30 -4 0 32.173 1.780 30 -4 0 30.694 2.340 -30 4 0 25.643 2.417 30 4 0 34.044 2.379 -31 -4 0 -0.6944 0.9992 31 -4 0 -1.676 1.542 -31 4 0 -3.229 1.525 31 4 0 4.8550 2.0099 0 -5 0 896.52 13.38 0 5 0 872.38 15.31 -1 -5 0 2.3377 0.5191 1 -5 0 0.8842 0.5551 -1 5 0 1.9915 0.6626 1 5 0 2.8433 0.6846 -2 -5 0 46.120 1.187 2 -5 0 45.999 1.348 -2 5 0 48.021 1.521 2 5 0 48.889 1.544 -3 -5 0 -0.0294 0.4445 3 -5 0 -0.4443 0.5095 -3 5 0 0.3089 0.5998 3 5 0 0.2415 0.4059 -4 -5 0 15.398 0.745 4 -5 0 15.142 0.762 -4 5 0 15.085 0.956 4 5 0 15.040 0.868 -5 -5 0 6.2187 0.5860 5 -5 0 6.5061 0.5708 -5 5 0 6.8906 0.7650 5 5 0 7.0985 0.6578 -6 -5 0 450.68 6.38 6 -5 0 449.27 6.62 -6 5 0 451.17 6.99 6 5 0 460.56 7.61 -7 -5 0 1.1914 0.4931 7 -5 0 0.9615 0.4949 -7 5 0 0.1192 0.5263 7 5 0 2.5897 0.6208 -8 -5 0 53.061 1.300 8 -5 0 54.432 1.548 -8 5 0 54.690 1.412 8 5 0 55.437 1.564 -9 -5 0 1.2626 0.5142 9 -5 0 1.1899 0.6309 -9 5 0 1.4205 0.5039 9 5 0 0.9618 0.6445 -10 -5 0 7.4454 0.7365 10 -5 0 7.4173 0.8147 -10 5 0 7.4585 0.8850 10 5 0 6.8344 0.7842 -11 -5 0 0.0054 0.5754 11 -5 0 0.5227 0.6716 -11 5 0 -0.0448 0.7079 11 5 0 -0.0841 0.6584 -12 -5 0 201.67 3.73 12 -5 0 198.56 3.85 -12 5 0 203.83 4.22 12 5 0 203.41 3.88 -13 -5 0 2.0623 0.5486 13 -5 0 1.9886 0.7443 -13 5 0 1.5642 0.7948 13 5 0 1.6804 0.7144 -14 -5 0 11.284 0.738 14 -5 0 10.862 0.970 -14 5 0 11.845 1.073 14 5 0 9.5581 0.9279 -15 -5 0 0.5627 0.5458 15 -5 0 0.3281 0.7660 -15 5 0 0.2594 0.8124 15 5 0 1.2608 0.7449 -16 -5 0 38.566 1.229 16 -5 0 37.533 1.545 -16 5 0 39.507 1.677 16 5 0 38.053 1.551 -17 -5 0 -0.1434 0.5717 17 -5 0 1.5048 0.8486 -17 5 0 0.4495 0.8539 17 5 0 -0.2057 0.7682 -18 -5 0 100.33 2.04 18 -5 0 98.271 2.495 -18 5 0 100.09 2.70 18 5 0 99.951 2.493 -19 -5 0 0.4928 0.6346 19 -5 0 -1.234 0.841 -19 5 0 -0.9573 0.8947 19 5 0 -0.2447 0.8052 -20 -5 0 78.052 1.815 20 -5 0 77.680 2.233 -20 5 0 76.769 2.420 20 5 0 75.527 2.693 -21 -5 0 0.2832 0.7147 21 -5 0 -0.6131 0.9228 -21 5 0 -1.201 0.938 21 5 0 -1.161 1.047 -22 -5 0 193.15 3.57 22 -5 0 197.72 4.11 -22 5 0 195.13 4.42 22 5 0 194.43 4.91 -23 -5 0 0.1699 0.7673 23 -5 0 0.8328 1.3242 -23 5 0 1.0952 1.3598 23 5 0 1.2599 1.2064 -24 -5 0 44.965 1.612 24 -5 0 45.550 2.383 -24 5 0 44.318 2.668 24 5 0 47.036 2.393 -25 -5 0 -1.156 0.795 25 -5 0 -1.465 1.309 -25 5 0 -0.4285 1.4601 25 5 0 -0.7580 1.2258 -26 -5 0 15.637 1.173 26 -5 0 19.139 1.944 -26 5 0 14.550 2.001 26 5 0 16.082 1.789 -27 -5 0 0.5290 1.1316 27 -5 0 0.0318 1.4547 -27 5 0 -2.545 1.480 27 5 0 -0.1563 1.3573 -28 -5 0 3.1233 1.2201 28 -5 0 6.9680 1.6806 -28 5 0 6.0852 1.7887 28 5 0 6.8418 1.5896 -29 -5 0 0.0487 1.1709 29 -5 0 2.4346 1.6299 -29 5 0 0.9318 1.6754 29 5 0 0.2146 1.4363 0 -6 0 1213.86 18.40 0 6 0 1239.38 21.09 -1 -6 0 3.7072 1.0493 1 -6 0 4.8347 0.7504 -1 6 0 6.8483 0.8718 1 6 0 5.6305 1.1124 -2 -6 0 23.502 1.169 2 -6 0 23.609 1.158 -2 6 0 25.091 1.346 2 6 0 23.658 1.339 -3 -6 0 0.7052 0.5479 3 -6 0 0.4492 0.6280 -3 6 0 2.2438 0.7748 3 6 0 1.2777 0.7591 -4 -6 0 96.625 1.896 4 -6 0 94.577 2.325 -4 6 0 94.507 2.405 4 6 0 93.687 2.415 -5 -6 0 1.1043 0.5543 5 -6 0 0.2576 0.7073 -5 6 0 1.4078 0.7470 5 6 0 0.8396 0.7700 -6 -6 0 314.82 4.69 6 -6 0 317.77 5.77 -6 6 0 312.54 5.13 6 6 0 306.76 5.99 -7 -6 0 0.8382 0.5394 7 -6 0 -0.3129 0.6731 -7 6 0 0.0516 0.6207 7 6 0 1.1659 0.9745 -8 -6 0 68.915 1.809 8 -6 0 64.182 1.910 -8 6 0 61.815 2.007 8 6 0 66.337 2.458 -9 -6 0 0.8354 0.6436 9 -6 0 0.7669 0.9835 -9 6 0 0.3451 0.7995 9 6 0 -0.2296 0.9842 -10 -6 0 78.323 2.000 10 -6 0 74.137 2.633 -10 6 0 76.105 2.259 10 6 0 80.493 2.732 -11 -6 0 0.0021 0.6475 11 -6 0 0.6517 1.0562 -11 6 0 0.0453 0.8308 11 6 0 0.3462 1.0357 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