#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:18:35 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1221 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000026.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000026 loop_ _publ_author_name 'Lufaso, Michael W.' _publ_section_title ; Crystal Structures, Modeling, and Dielectric Property Relationships of 2:1 Ordered Ba3MM‘2O9(M = Mg, Ni, Zn; M‘ = Nb, Ta) Perovskites ; _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 2148 _journal_page_last 2156 _journal_paper_doi 10.1021/cm049831k _journal_volume 16 _journal_year 2004 _chemical_formula_sum 'Ba3 Mg O9 Ta2' _chemical_formula_weight 942.22 _space_group_IT_number 164 _space_group_name_Hall '-P 3 2"' _space_group_name_H-M_alt 'P -3 m 1' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3 m 1' _audit_creation_date 2004-01-30T18:33 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-01-30T18:33 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 1 _cell_length_a 5.77385(5) _cell_length_b 5.77385 _cell_length_c 7.09376(8) _cell_volume 204.804(3) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.5402 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2004-01-30T18:33|BA3MGTA2O9-RANGE|Michael_Lufaso|BT1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 167.95 _pd_meas_2theta_range_min 3.0 _pd_meas_number_of_points 3300 _pd_phase_name Ba3MgTa2O9 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 167.9726 _pd_proc_2theta_range_min 3.0226 _pd_proc_info_datetime 2004-01-30T18:33:45 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 11 terms. Shifted Chebyshev function of 1st kind 1: 248.423 2: 73.5143 3: 79.3630 4: 36.5900 5: 39.7759 6: 20.5297 7: 20.8362 8: 8.30896 9: 1.51403 10: 1.99608 11: 2.52132 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 235.118 #2(GV) = -285.042 #3(GW) = 165.443 #4(LX) = 1.164 #5(LY) = 2.969 #6(trns) = 0.000 #7(asym) = 4.1294 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0427 _pd_proc_ls_prof_wR_expected 0.0422 _pd_proc_ls_prof_wR_factor 0.0530 _pd_proc_number_of_points 3300 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.26 _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.03505 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 0.776 _reflns_d_resolution_low 7.094 _reflns_limit_h_max 6 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min -9 _reflns_number_observed 208 _cod_data_source_file cm049831ksi20040131_041529.cif _cod_data_source_block BA3MGTA2O9-RANGE_publ _cod_original_cell_volume 204.80341 _cod_database_code 4000026 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 y-x,+y,+z 5 -y,-x,+z 6 +x,x-y,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 x-y,-y,-z -5 +y,+x,-z -6 -x,y-x,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity BA BA2 0.33333 0.66667 0.6650(4) 1.0 Uiso 0.0064(4) 2 BA BA1 0.0 0.0 0.0 1.0 Uiso 0.0079(7) 1 MG MG1 0.0 0.0 0.5 1.0 Uiso 0.0093(8) 1 TA Ta1 0.33333 0.66667 0.17760(31) 1.0 Uiso 0.00169(27) 2 O O1 0.5 0.0 0.0 1.0 Uiso 0.0087(4) 3 O O2 0.17082(14) 0.34164(29) 0.32515(21) 1.0 Uiso 0.00841(23) 6 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source BA 3.0 0.5070 International_Tables_Vol_C MG 1.0 0.5375 International_Tables_Vol_C TA 2.0 0.6910 International_Tables_Vol_C O 9.0 0.5803 International_Tables_Vol_C 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag BA2 BA2 BA2 90.25(8) -1_566 . -1_666 N BA2 BA2 BA2 90.25(8) -1_566 . -1_676 N BA2 BA2 BA1 90.026(21) -1_566 . 1_556 N BA2 BA2 BA1 90.026(21) -1_566 . 1_566 N BA2 BA2 BA1 179.6058(6) -1_566 . 1_666 N BA2 BA2 MG1 54.795(19) -1_566 . 1_555 N BA2 BA2 MG1 54.795(19) -1_566 . 1_565 N BA2 BA2 MG1 125.56(10) -1_566 . 1_665 N BA2 BA2 Ta1 54.91(6) -1_566 . 1_555 N BA2 BA2 Ta1 125.09(6) -1_566 . 1_556 N BA2 BA2 Ta1 53.599(32) -1_566 . -1_566 N BA2 BA2 Ta1 124.784(32) -1_566 . -1_666 N BA2 BA2 Ta1 124.784(32) -1_566 . -1_676 N BA2 BA2 O1 134.87(4) -1_566 . 1_566 N BA2 BA2 O1 90.037(29) -1_566 . 2_556 N BA2 BA2 O1 134.87(4) -1_566 . 3_666 N BA2 BA2 BA2 90.25(8) -1_666 . -1_676 N BA2 BA2 BA1 90.026(21) -1_666 . 1_556 N BA2 BA2 BA1 179.6063(6) -1_666 . 1_566 N BA2 BA2 BA1 90.026(21) -1_666 . 1_666 N BA2 BA2 MG1 54.795(19) -1_666 . 1_555 N BA2 BA2 MG1 125.56(10) -1_666 . 1_565 N BA2 BA2 MG1 54.795(19) -1_666 . 1_665 N BA2 BA2 Ta1 54.91(6) -1_666 . 1_555 N BA2 BA2 Ta1 125.09(6) -1_666 . 1_556 N BA2 BA2 Ta1 124.784(32) -1_666 . -1_566 N BA2 BA2 Ta1 53.598(32) -1_666 . -1_666 N BA2 BA2 Ta1 124.784(32) -1_666 . -1_676 N BA2 BA2 O1 134.87(4) -1_666 . 1_566 N BA2 BA2 O1 134.87(4) -1_666 . 2_556 N BA2 BA2 O1 90.037(29) -1_666 . 3_666 N BA2 BA2 BA1 179.6053(6) -1_676 . 1_556 N BA2 BA2 BA1 90.026(21) -1_676 . 1_566 N BA2 BA2 BA1 90.026(21) -1_676 . 1_666 N BA2 BA2 MG1 125.56(10) -1_676 . 1_555 N BA2 BA2 MG1 54.795(19) -1_676 . 1_565 N BA2 BA2 MG1 54.795(19) -1_676 . 1_665 N BA2 BA2 Ta1 54.91(6) -1_676 . 1_555 N BA2 BA2 Ta1 125.09(6) -1_676 . 1_556 N BA2 BA2 Ta1 124.784(32) -1_676 . -1_566 N BA2 BA2 Ta1 124.784(32) -1_676 . -1_666 N BA2 BA2 Ta1 53.599(32) -1_676 . -1_676 N BA2 BA2 O1 90.037(29) -1_676 . 1_566 N BA2 BA2 O1 134.87(4) -1_676 . 2_556 N BA2 BA2 O1 134.87(4) -1_676 . 3_666 N BA1 BA2 BA1 89.69(4) 1_556 . 1_566 N BA1 BA2 BA1 89.69(4) 1_556 . 1_666 N BA1 BA2 MG1 54.833(10) 1_556 . 1_555 N BA1 BA2 MG1 125.204(20) 1_556 . 1_565 N BA1 BA2 MG1 125.204(20) 1_556 . 1_665 N BA1 BA2 Ta1 125.480(29) 1_556 . 1_555 N BA1 BA2 Ta1 54.520(29) 1_556 . 1_556 N BA1 BA2 Ta1 55.223(31) 1_556 . -1_566 N BA1 BA2 Ta1 55.223(31) 1_556 . -1_666 N BA1 BA2 Ta1 126.01(9) 1_556 . -1_676 N BA1 BA2 O1 89.57(6) 1_556 . 1_566 N BA1 BA2 O1 44.847(20) 1_556 . 2_556 N BA1 BA2 O1 44.847(20) 1_556 . 3_666 N BA1 BA2 BA1 89.69(4) 1_566 . 1_666 N BA1 BA2 MG1 125.204(20) 1_566 . 1_555 N BA1 BA2 MG1 54.833(10) 1_566 . 1_565 N BA1 BA2 MG1 125.204(20) 1_566 . 1_665 N BA1 BA2 Ta1 125.480(29) 1_566 . 1_555 N BA1 BA2 Ta1 54.520(29) 1_566 . 1_556 N BA1 BA2 Ta1 55.223(31) 1_566 . -1_566 N BA1 BA2 Ta1 126.01(9) 1_566 . -1_666 N BA1 BA2 Ta1 55.223(31) 1_566 . -1_676 N BA1 BA2 O1 44.847(20) 1_566 . 1_566 N BA1 BA2 O1 44.847(20) 1_566 . 2_556 N BA1 BA2 O1 89.57(6) 1_566 . 3_666 N BA1 BA2 MG1 125.204(20) 1_666 . 1_555 N BA1 BA2 MG1 125.204(20) 1_666 . 1_565 N BA1 BA2 MG1 54.833(10) 1_666 . 1_665 N BA1 BA2 Ta1 125.480(29) 1_666 . 1_555 N BA1 BA2 Ta1 54.520(29) 1_666 . 1_556 N BA1 BA2 Ta1 126.01(9) 1_666 . -1_566 N BA1 BA2 Ta1 55.223(31) 1_666 . -1_666 N BA1 BA2 Ta1 55.223(31) 1_666 . -1_676 N BA1 BA2 O1 44.847(20) 1_666 . 1_566 N BA1 BA2 O1 89.57(6) 1_666 . 2_556 N BA1 BA2 O1 44.847(20) 1_666 . 3_666 N MG1 BA2 MG1 109.59(4) 1_555 . 1_565 N MG1 BA2 MG1 109.59(4) 1_555 . 1_665 N MG1 BA2 Ta1 70.65(4) 1_555 . 1_555 N MG1 BA2 Ta1 109.35(4) 1_555 . 1_556 N MG1 BA2 Ta1 69.994(17) 1_555 . -1_566 N MG1 BA2 Ta1 69.994(17) 1_555 . -1_666 N MG1 BA2 Ta1 179.16(10) 1_555 . -1_676 N MG1 BA2 O1 144.40(7) 1_555 . 1_566 N MG1 BA2 O1 90.021(17) 1_555 . 2_556 N MG1 BA2 O1 90.021(17) 1_555 . 3_666 N MG1 BA2 MG1 109.59(4) 1_565 . 1_665 N MG1 BA2 Ta1 70.65(4) 1_565 . 1_555 N MG1 BA2 Ta1 109.35(4) 1_565 . 1_556 N MG1 BA2 Ta1 69.994(17) 1_565 . -1_566 N MG1 BA2 Ta1 179.16(10) 1_565 . -1_666 N MG1 BA2 Ta1 69.994(17) 1_565 . -1_676 N MG1 BA2 O1 90.021(17) 1_565 . 1_566 N MG1 BA2 O1 90.021(17) 1_565 . 2_556 N MG1 BA2 O1 144.40(7) 1_565 . 3_666 N MG1 BA2 Ta1 70.65(4) 1_665 . 1_555 N MG1 BA2 Ta1 109.35(4) 1_665 . 1_556 N MG1 BA2 Ta1 179.16(10) 1_665 . -1_566 N MG1 BA2 Ta1 69.994(17) 1_665 . -1_666 N MG1 BA2 Ta1 69.994(17) 1_665 . -1_676 N MG1 BA2 O1 90.021(17) 1_665 . 1_566 N MG1 BA2 O1 144.40(7) 1_665 . 2_556 N MG1 BA2 O1 90.021(17) 1_665 . 3_666 N Ta1 BA2 Ta1 180.0 1_555 . 1_556 N Ta1 BA2 Ta1 108.51(6) 1_555 . -1_566 N Ta1 BA2 Ta1 108.51(6) 1_555 . -1_666 N Ta1 BA2 Ta1 108.51(6) 1_555 . -1_676 N Ta1 BA2 O1 144.951(28) 1_555 . 1_566 N Ta1 BA2 O1 144.951(28) 1_555 . 2_556 N Ta1 BA2 O1 144.951(28) 1_555 . 3_666 N Ta1 BA2 Ta1 71.49(6) 1_556 . -1_566 N Ta1 BA2 Ta1 71.49(6) 1_556 . -1_666 N Ta1 BA2 Ta1 71.49(6) 1_556 . -1_676 N Ta1 BA2 O1 35.049(28) 1_556 . 1_566 N Ta1 BA2 O1 35.049(28) 1_556 . 2_556 N Ta1 BA2 O1 35.049(28) 1_556 . 3_666 N Ta1 BA2 Ta1 110.41(6) -1_566 . -1_666 N Ta1 BA2 Ta1 110.41(6) -1_566 . -1_676 N Ta1 BA2 O1 90.71(7) -1_566 . 1_566 N Ta1 BA2 O1 36.44(4) -1_566 . 2_556 N Ta1 BA2 O1 90.71(7) -1_566 . 3_666 N Ta1 BA2 Ta1 110.41(6) -1_666 . -1_676 N Ta1 BA2 O1 90.71(7) -1_666 . 1_566 N Ta1 BA2 O1 90.71(7) -1_666 . 2_556 N Ta1 BA2 O1 36.44(4) -1_666 . 3_666 N Ta1 BA2 O1 36.44(4) -1_676 . 1_566 N Ta1 BA2 O1 90.71(7) -1_676 . 2_556 N Ta1 BA2 O1 90.71(7) -1_676 . 3_666 N O1 BA2 O1 59.65(5) 1_566 . 2_556 N O1 BA2 O1 59.65(5) 1_566 . 3_666 N O1 BA2 O1 59.65(5) 2_556 . 3_666 N BA2 BA1 BA2 89.69(4) 1_444 . 1_544 N BA2 BA1 BA2 89.69(4) 1_444 . 1_554 N BA2 BA1 BA2 90.31(4) 1_444 . -1_556 N BA2 BA1 BA2 90.31(4) 1_444 . -1_566 N BA2 BA1 BA2 179.972 1_444 . -1_666 N BA2 BA1 MG1 54.520(29) 1_444 . 1_554 N BA2 BA1 MG1 125.480(29) 1_444 . 1_555 N BA2 BA1 Ta1 56.184(34) 1_444 . 1_445 N BA2 BA1 Ta1 125.878(16) 1_444 . 1_545 N BA2 BA1 Ta1 125.878(16) 1_444 . 1_555 N BA2 BA1 Ta1 54.122(16) 1_444 . -1_555 N BA2 BA1 Ta1 54.122(16) 1_444 . -1_565 N BA2 BA1 Ta1 123.816(34) 1_444 . -1_665 N BA2 BA1 O1 45.153(20) 1_444 . 1_455 N BA2 BA1 O1 134.847(20) 1_444 . 1_555 N BA2 BA1 O1 90.0 1_444 . 2_545 N BA2 BA1 BA2 89.69(4) 1_544 . 1_554 N BA2 BA1 BA2 90.31(4) 1_544 . -1_556 N BA2 BA1 BA2 180.0 1_544 . -1_566 N BA2 BA1 BA2 90.31(4) 1_544 . -1_666 N BA2 BA1 MG1 54.520(29) 1_544 . 1_554 N BA2 BA1 MG1 125.480(29) 1_544 . 1_555 N BA2 BA1 Ta1 125.878(16) 1_544 . 1_445 N BA2 BA1 Ta1 56.184(34) 1_544 . 1_545 N BA2 BA1 Ta1 125.878(16) 1_544 . 1_555 N BA2 BA1 Ta1 54.122(16) 1_544 . -1_555 N BA2 BA1 Ta1 123.816(34) 1_544 . -1_565 N BA2 BA1 Ta1 54.122(16) 1_544 . -1_665 N BA2 BA1 O1 134.847(20) 1_544 . 1_455 N BA2 BA1 O1 45.153(20) 1_544 . 1_555 N BA2 BA1 O1 45.153(20) 1_544 . 2_545 N BA2 BA1 BA2 179.9657 1_554 . -1_556 N BA2 BA1 BA2 90.31(4) 1_554 . -1_566 N BA2 BA1 BA2 90.31(4) 1_554 . -1_666 N BA2 BA1 MG1 54.520(29) 1_554 . 1_554 N BA2 BA1 MG1 125.480(29) 1_554 . 1_555 N BA2 BA1 Ta1 125.878(16) 1_554 . 1_445 N BA2 BA1 Ta1 125.878(16) 1_554 . 1_545 N BA2 BA1 Ta1 56.184(34) 1_554 . 1_555 N BA2 BA1 Ta1 123.816(34) 1_554 . -1_555 N BA2 BA1 Ta1 54.122(16) 1_554 . -1_565 N BA2 BA1 Ta1 54.122(16) 1_554 . -1_665 N BA2 BA1 O1 89.9999 1_554 . 1_455 N BA2 BA1 O1 90.0 1_554 . 1_555 N BA2 BA1 O1 134.847(20) 1_554 . 2_545 N BA2 BA1 BA2 89.69(4) -1_556 . -1_566 N BA2 BA1 BA2 89.69(4) -1_556 . -1_666 N BA2 BA1 MG1 125.480(29) -1_556 . 1_554 N BA2 BA1 MG1 54.520(29) -1_556 . 1_555 N BA2 BA1 Ta1 54.122(16) -1_556 . 1_445 N BA2 BA1 Ta1 54.122(16) -1_556 . 1_545 N BA2 BA1 Ta1 123.816(34) -1_556 . 1_555 N BA2 BA1 Ta1 56.184(34) -1_556 . -1_555 N BA2 BA1 Ta1 125.878(16) -1_556 . -1_565 N BA2 BA1 Ta1 125.878(16) -1_556 . -1_665 N BA2 BA1 O1 90.0 -1_556 . 1_455 N BA2 BA1 O1 89.9999 -1_556 . 1_555 N BA2 BA1 O1 45.153(20) -1_556 . 2_545 N BA2 BA1 BA2 89.69(4) -1_566 . -1_666 N BA2 BA1 MG1 125.480(29) -1_566 . 1_554 N BA2 BA1 MG1 54.520(29) -1_566 . 1_555 N BA2 BA1 Ta1 54.122(16) -1_566 . 1_445 N BA2 BA1 Ta1 123.816(34) -1_566 . 1_545 N BA2 BA1 Ta1 54.122(16) -1_566 . 1_555 N BA2 BA1 Ta1 125.878(16) -1_566 . -1_555 N BA2 BA1 Ta1 56.184(34) -1_566 . -1_565 N BA2 BA1 Ta1 125.878(16) -1_566 . -1_665 N BA2 BA1 O1 45.153(20) -1_566 . 1_455 N BA2 BA1 O1 134.847(20) -1_566 . 1_555 N BA2 BA1 O1 134.847(20) -1_566 . 2_545 N BA2 BA1 MG1 125.480(29) -1_666 . 1_554 N BA2 BA1 MG1 54.520(29) -1_666 . 1_555 N BA2 BA1 Ta1 123.816(34) -1_666 . 1_445 N BA2 BA1 Ta1 54.122(16) -1_666 . 1_545 N BA2 BA1 Ta1 54.122(16) -1_666 . 1_555 N BA2 BA1 Ta1 125.878(16) -1_666 . -1_555 N BA2 BA1 Ta1 125.878(16) -1_666 . -1_565 N BA2 BA1 Ta1 56.184(34) -1_666 . -1_665 N BA2 BA1 O1 134.847(20) -1_666 . 1_455 N BA2 BA1 O1 45.153(20) -1_666 . 1_555 N BA2 BA1 O1 90.0 -1_666 . 2_545 N MG1 BA1 MG1 180.0 1_554 . 1_555 N MG1 BA1 Ta1 110.703(33) 1_554 . 1_445 N MG1 BA1 Ta1 110.703(33) 1_554 . 1_545 N MG1 BA1 Ta1 110.703(33) 1_554 . 1_555 N MG1 BA1 Ta1 69.297(33) 1_554 . -1_555 N MG1 BA1 Ta1 69.297(33) 1_554 . -1_565 N MG1 BA1 Ta1 69.297(33) 1_554 . -1_665 N MG1 BA1 O1 90.0 1_554 . 1_455 N MG1 BA1 O1 90.0 1_554 . 1_555 N MG1 BA1 O1 90.0 1_554 . 2_545 N MG1 BA1 Ta1 69.297(33) 1_555 . 1_445 N MG1 BA1 Ta1 69.297(33) 1_555 . 1_545 N MG1 BA1 Ta1 69.297(33) 1_555 . 1_555 N MG1 BA1 Ta1 110.703(33) 1_555 . -1_555 N MG1 BA1 Ta1 110.703(33) 1_555 . -1_565 N MG1 BA1 Ta1 110.703(33) 1_555 . -1_665 N MG1 BA1 O1 90.0 1_555 . 1_455 N MG1 BA1 O1 90.0 1_555 . 1_555 N MG1 BA1 O1 90.0 1_555 . 2_545 N Ta1 BA1 Ta1 108.211(34) 1_445 . 1_545 N Ta1 BA1 Ta1 108.211(34) 1_445 . 1_555 N Ta1 BA1 Ta1 71.789(34) 1_445 . -1_555 N Ta1 BA1 Ta1 71.789(34) 1_445 . -1_565 N Ta1 BA1 Ta1 179.9802 1_445 . -1_665 N Ta1 BA1 O1 35.894(17) 1_445 . 1_455 N Ta1 BA1 O1 144.106(17) 1_445 . 1_555 N Ta1 BA1 O1 90.0 1_445 . 2_545 N Ta1 BA1 Ta1 108.211(34) 1_545 . 1_555 N Ta1 BA1 Ta1 71.789(34) 1_545 . -1_555 N Ta1 BA1 Ta1 179.9657 1_545 . -1_565 N Ta1 BA1 Ta1 71.789(34) 1_545 . -1_665 N Ta1 BA1 O1 144.106(17) 1_545 . 1_455 N Ta1 BA1 O1 35.894(17) 1_545 . 1_555 N Ta1 BA1 O1 35.894(17) 1_545 . 2_545 N Ta1 BA1 Ta1 180.0 1_555 . -1_555 N Ta1 BA1 Ta1 71.789(34) 1_555 . -1_565 N Ta1 BA1 Ta1 71.789(34) 1_555 . -1_665 N Ta1 BA1 O1 89.9999 1_555 . 1_455 N Ta1 BA1 O1 90.0 1_555 . 1_555 N Ta1 BA1 O1 144.106(17) 1_555 . 2_545 N Ta1 BA1 Ta1 108.211(34) -1_555 . -1_565 N Ta1 BA1 Ta1 108.211(34) -1_555 . -1_665 N Ta1 BA1 O1 90.0 -1_555 . 1_455 N Ta1 BA1 O1 89.9999 -1_555 . 1_555 N Ta1 BA1 O1 35.894(17) -1_555 . 2_545 N Ta1 BA1 Ta1 108.211(34) -1_565 . -1_665 N Ta1 BA1 O1 35.894(17) -1_565 . 1_455 N Ta1 BA1 O1 144.106(17) -1_565 . 1_555 N Ta1 BA1 O1 144.106(17) -1_565 . 2_545 N Ta1 BA1 O1 144.106(17) -1_665 . 1_455 N Ta1 BA1 O1 35.894(17) -1_665 . 1_555 N Ta1 BA1 O1 89.9999 -1_665 . 2_545 N O1 BA1 O1 180.0 1_455 . 1_555 N O1 BA1 O1 120.0 1_455 . 2_545 N O1 BA1 O1 60.0 1_555 . 2_545 N BA2 MG1 BA2 109.59(4) 1_445 . 1_545 N BA2 MG1 BA2 109.59(4) 1_445 . 1_555 N BA2 MG1 BA2 70.41(4) 1_445 . -1_556 N BA2 MG1 BA2 70.41(4) 1_445 . -1_566 N BA2 MG1 BA2 179.9604 1_445 . -1_666 N BA2 MG1 BA1 109.35(4) 1_445 . 1_555 N BA2 MG1 BA1 70.65(4) 1_445 . 1_556 N BA2 MG1 O2 125.200(20) 1_445 . 1_555 N BA2 MG1 O2 55.33(4) 1_445 . 2_555 N BA2 MG1 O2 125.201(20) 1_445 . 3_555 N BA2 MG1 O2 54.800(20) 1_445 . -1_556 N BA2 MG1 O2 124.67(4) 1_445 . -2_556 N BA2 MG1 O2 54.799(20) 1_445 . -3_556 N BA2 MG1 BA2 109.59(4) 1_545 . 1_555 N BA2 MG1 BA2 70.41(4) 1_545 . -1_556 N BA2 MG1 BA2 179.9802 1_545 . -1_566 N BA2 MG1 BA2 70.41(4) 1_545 . -1_666 N BA2 MG1 BA1 109.35(4) 1_545 . 1_555 N BA2 MG1 BA1 70.65(4) 1_545 . 1_556 N BA2 MG1 O2 125.201(20) 1_545 . 1_555 N BA2 MG1 O2 125.200(20) 1_545 . 2_555 N BA2 MG1 O2 55.33(4) 1_545 . 3_555 N BA2 MG1 O2 54.799(20) 1_545 . -1_556 N BA2 MG1 O2 54.800(20) 1_545 . -2_556 N BA2 MG1 O2 124.67(4) 1_545 . -3_556 N BA2 MG1 BA2 180.0 1_555 . -1_556 N BA2 MG1 BA2 70.41(4) 1_555 . -1_566 N BA2 MG1 BA2 70.41(4) 1_555 . -1_666 N BA2 MG1 BA1 109.35(4) 1_555 . 1_555 N BA2 MG1 BA1 70.65(4) 1_555 . 1_556 N BA2 MG1 O2 55.33(4) 1_555 . 1_555 N BA2 MG1 O2 125.201(20) 1_555 . 2_555 N BA2 MG1 O2 125.200(20) 1_555 . 3_555 N BA2 MG1 O2 124.67(4) 1_555 . -1_556 N BA2 MG1 O2 54.799(20) 1_555 . -2_556 N BA2 MG1 O2 54.800(20) 1_555 . -3_556 N BA2 MG1 BA2 109.59(4) -1_556 . -1_566 N BA2 MG1 BA2 109.59(4) -1_556 . -1_666 N BA2 MG1 BA1 70.65(4) -1_556 . 1_555 N BA2 MG1 BA1 109.35(4) -1_556 . 1_556 N BA2 MG1 O2 124.67(4) -1_556 . 1_555 N BA2 MG1 O2 54.799(20) -1_556 . 2_555 N BA2 MG1 O2 54.800(20) -1_556 . 3_555 N BA2 MG1 O2 55.33(4) -1_556 . -1_556 N BA2 MG1 O2 125.201(20) -1_556 . -2_556 N BA2 MG1 O2 125.200(20) -1_556 . -3_556 N BA2 MG1 BA2 109.59(4) -1_566 . -1_666 N BA2 MG1 BA1 70.65(4) -1_566 . 1_555 N BA2 MG1 BA1 109.35(4) -1_566 . 1_556 N BA2 MG1 O2 54.799(20) -1_566 . 1_555 N BA2 MG1 O2 54.800(20) -1_566 . 2_555 N BA2 MG1 O2 124.67(4) -1_566 . 3_555 N BA2 MG1 O2 125.201(20) -1_566 . -1_556 N BA2 MG1 O2 125.200(20) -1_566 . -2_556 N BA2 MG1 O2 55.33(4) -1_566 . -3_556 N BA2 MG1 BA1 70.65(4) -1_666 . 1_555 N BA2 MG1 BA1 109.35(4) -1_666 . 1_556 N BA2 MG1 O2 54.800(20) -1_666 . 1_555 N BA2 MG1 O2 124.67(4) -1_666 . 2_555 N BA2 MG1 O2 54.799(20) -1_666 . 3_555 N BA2 MG1 O2 125.200(20) -1_666 . -1_556 N BA2 MG1 O2 55.33(4) -1_666 . -2_556 N BA2 MG1 O2 125.201(20) -1_666 . -3_556 N BA1 MG1 BA1 180.0 1_555 . 1_556 N BA1 MG1 O2 54.02(4) 1_555 . 1_555 N BA1 MG1 O2 54.02(4) 1_555 . 2_555 N BA1 MG1 O2 54.02(4) 1_555 . 3_555 N BA1 MG1 O2 125.98(4) 1_555 . -1_556 N BA1 MG1 O2 125.98(4) 1_555 . -2_556 N BA1 MG1 O2 125.98(4) 1_555 . -3_556 N BA1 MG1 O2 125.98(4) 1_556 . 1_555 N BA1 MG1 O2 125.98(4) 1_556 . 2_555 N BA1 MG1 O2 125.98(4) 1_556 . 3_555 N BA1 MG1 O2 54.02(4) 1_556 . -1_556 N BA1 MG1 O2 54.02(4) 1_556 . -2_556 N BA1 MG1 O2 54.02(4) 1_556 . -3_556 N O2 MG1 O2 88.98(6) 1_555 . 2_555 N O2 MG1 O2 88.98(6) 1_555 . 3_555 N O2 MG1 O2 180.0 1_555 . -1_556 N O2 MG1 O2 91.02(6) 1_555 . -2_556 N O2 MG1 O2 91.02(6) 1_555 . -3_556 N O2 MG1 O2 88.98(6) 2_555 . 3_555 N O2 MG1 O2 91.02(6) 2_555 . -1_556 N O2 MG1 O2 180.0 2_555 . -2_556 N O2 MG1 O2 91.02(6) 2_555 . -3_556 N O2 MG1 O2 91.02(6) 3_555 . -1_556 N O2 MG1 O2 91.02(6) 3_555 . -2_556 N O2 MG1 O2 180.0 3_555 . -3_556 N O2 MG1 O2 88.98(6) -1_556 . -2_556 N O2 MG1 O2 88.98(6) -1_556 . -3_556 N O2 MG1 O2 88.98(6) -2_556 . -3_556 N BA2 Ta1 BA2 180.0 1_554 . 1_555 N BA2 Ta1 BA2 108.51(6) 1_554 . -1_566 N BA2 Ta1 BA2 108.51(6) 1_554 . -1_666 N BA2 Ta1 BA2 108.51(6) 1_554 . -1_676 N BA2 Ta1 BA1 69.297(33) 1_554 . 1_555 N BA2 Ta1 BA1 69.297(33) 1_554 . 1_565 N BA2 Ta1 BA1 69.297(33) 1_554 . 1_665 N BA2 Ta1 O1 52.92(5) 1_554 . 1_565 N BA2 Ta1 O1 52.92(5) 1_554 . 2_555 N BA2 Ta1 O1 52.92(5) 1_554 . 3_665 N BA2 Ta1 O2 122.78(5) 1_554 . 1_555 N BA2 Ta1 O2 122.78(5) 1_554 . 2_665 N BA2 Ta1 O2 122.78(5) 1_554 . 3_565 N BA2 Ta1 BA2 71.49(6) 1_555 . -1_566 N BA2 Ta1 BA2 71.49(6) 1_555 . -1_666 N BA2 Ta1 BA2 71.49(6) 1_555 . -1_676 N BA2 Ta1 BA1 110.703(33) 1_555 . 1_555 N BA2 Ta1 BA1 110.703(33) 1_555 . 1_565 N BA2 Ta1 BA1 110.703(33) 1_555 . 1_665 N BA2 Ta1 O1 127.08(5) 1_555 . 1_565 N BA2 Ta1 O1 127.08(5) 1_555 . 2_555 N BA2 Ta1 O1 127.08(5) 1_555 . 3_665 N BA2 Ta1 O2 57.22(5) 1_555 . 1_555 N BA2 Ta1 O2 57.22(5) 1_555 . 2_665 N BA2 Ta1 O2 57.22(5) 1_555 . 3_565 N BA2 Ta1 BA2 110.41(6) -1_566 . -1_666 N BA2 Ta1 BA2 110.41(6) -1_566 . -1_676 N BA2 Ta1 BA1 70.655(20) -1_566 . 1_555 N BA2 Ta1 BA1 70.655(20) -1_566 . 1_565 N BA2 Ta1 BA1 177.81(9) -1_566 . 1_665 N BA2 Ta1 O1 124.729(34) -1_566 . 1_565 N BA2 Ta1 O1 55.60(4) -1_566 . 2_555 N BA2 Ta1 O1 124.729(34) -1_566 . 3_665 N BA2 Ta1 O2 55.212(28) -1_566 . 1_555 N BA2 Ta1 O2 128.70(9) -1_566 . 2_665 N BA2 Ta1 O2 55.213(28) -1_566 . 3_565 N BA2 Ta1 BA2 110.41(6) -1_666 . -1_676 N BA2 Ta1 BA1 70.655(20) -1_666 . 1_555 N BA2 Ta1 BA1 177.81(9) -1_666 . 1_565 N BA2 Ta1 BA1 70.655(20) -1_666 . 1_665 N BA2 Ta1 O1 124.729(34) -1_666 . 1_565 N BA2 Ta1 O1 124.729(34) -1_666 . 2_555 N BA2 Ta1 O1 55.60(4) -1_666 . 3_665 N BA2 Ta1 O2 55.213(28) -1_666 . 1_555 N BA2 Ta1 O2 55.212(28) -1_666 . 2_665 N BA2 Ta1 O2 128.70(9) -1_666 . 3_565 N BA2 Ta1 BA1 177.81(9) -1_676 . 1_555 N BA2 Ta1 BA1 70.655(20) -1_676 . 1_565 N BA2 Ta1 BA1 70.655(20) -1_676 . 1_665 N BA2 Ta1 O1 55.60(4) -1_676 . 1_565 N BA2 Ta1 O1 124.729(34) -1_676 . 2_555 N BA2 Ta1 O1 124.729(34) -1_676 . 3_665 N BA2 Ta1 O2 128.70(9) -1_676 . 1_555 N BA2 Ta1 O2 55.213(28) -1_676 . 2_665 N BA2 Ta1 O2 55.212(28) -1_676 . 3_565 N BA1 Ta1 BA1 108.211(34) 1_555 . 1_565 N BA1 Ta1 BA1 108.211(34) 1_555 . 1_665 N BA1 Ta1 O1 122.21(8) 1_555 . 1_565 N BA1 Ta1 O1 54.106(17) 1_555 . 2_555 N BA1 Ta1 O1 54.106(17) 1_555 . 3_665 N BA1 Ta1 O2 53.49(4) 1_555 . 1_555 N BA1 Ta1 O2 125.777(13) 1_555 . 2_665 N BA1 Ta1 O2 125.778(13) 1_555 . 3_565 N BA1 Ta1 BA1 108.211(34) 1_565 . 1_665 N BA1 Ta1 O1 54.106(17) 1_565 . 1_565 N BA1 Ta1 O1 54.106(17) 1_565 . 2_555 N BA1 Ta1 O1 122.21(8) 1_565 . 3_665 N BA1 Ta1 O2 125.777(13) 1_565 . 1_555 N BA1 Ta1 O2 125.778(13) 1_565 . 2_665 N BA1 Ta1 O2 53.49(4) 1_565 . 3_565 N BA1 Ta1 O1 54.106(17) 1_665 . 1_565 N BA1 Ta1 O1 122.21(8) 1_665 . 2_555 N BA1 Ta1 O1 54.106(17) 1_665 . 3_665 N BA1 Ta1 O2 125.778(13) 1_665 . 1_555 N BA1 Ta1 O2 53.49(4) 1_665 . 2_665 N BA1 Ta1 O2 125.777(13) 1_665 . 3_565 N O1 Ta1 O1 87.40(7) 1_565 . 2_555 N O1 Ta1 O1 87.40(7) 1_565 . 3_665 N O1 Ta1 O2 175.70(9) 1_565 . 1_555 N O1 Ta1 O2 89.493(30) 1_565 . 2_665 N O1 Ta1 O2 89.493(30) 1_565 . 3_565 N O1 Ta1 O1 87.40(7) 2_555 . 3_665 N O1 Ta1 O2 89.493(30) 2_555 . 1_555 N O1 Ta1 O2 175.70(9) 2_555 . 2_665 N O1 Ta1 O2 89.493(30) 2_555 . 3_565 N O1 Ta1 O2 89.493(30) 3_665 . 1_555 N O1 Ta1 O2 89.492(30) 3_665 . 2_665 N O1 Ta1 O2 175.70(9) 3_665 . 3_565 N O2 Ta1 O2 93.45(7) 1_555 . 2_665 N O2 Ta1 O2 93.45(7) 1_555 . 3_565 N O2 Ta1 O2 93.45(7) 2_665 . 3_565 N BA2 O1 BA2 180.0 1_544 . -1_666 N BA2 O1 BA1 89.9999 1_544 . 1_555 N BA2 O1 BA1 90.0001 1_544 . 1_655 N BA2 O1 Ta1 92.04(5) 1_544 . 1_545 N BA2 O1 Ta1 87.96(5) 1_544 . -1_665 N BA2 O1 BA1 90.0001 -1_666 . 1_555 N BA2 O1 BA1 89.9999 -1_666 . 1_655 N BA2 O1 Ta1 87.96(5) -1_666 . 1_545 N BA2 O1 Ta1 92.04(5) -1_666 . -1_665 N BA1 O1 BA1 180.0 1_555 . 1_655 N BA1 O1 Ta1 89.9999 1_555 . 1_545 N BA1 O1 Ta1 90.0001 1_555 . -1_665 N BA1 O1 Ta1 90.0001 1_655 . 1_545 N BA1 O1 Ta1 89.9999 1_655 . -1_665 N Ta1 O1 Ta1 180.0 1_545 . -1_665 N BA2 O2 BA2 89.32(6) 1_555 . -1_566 N BA2 O2 BA2 89.32(6) 1_555 . -1_666 N BA2 O2 BA1 177.46(6) 1_555 . 1_555 N BA2 O2 MG1 88.00(5) 1_555 . 1_555 N BA2 O2 Ta1 88.80(7) 1_555 . 1_555 N BA2 O2 BA2 176.79(12) -1_566 . -1_666 N BA2 O2 BA1 90.62(6) -1_566 . 1_555 N BA2 O2 MG1 88.52(4) -1_566 . 1_555 N BA2 O2 Ta1 91.44(4) -1_566 . 1_555 N BA2 O2 BA1 90.62(6) -1_666 . 1_555 N BA2 O2 MG1 88.52(4) -1_666 . 1_555 N BA2 O2 Ta1 91.44(4) -1_666 . 1_555 N BA1 O2 MG1 89.46(5) 1_555 . 1_555 N BA1 O2 Ta1 93.74(5) 1_555 . 1_555 N MG1 O2 Ta1 176.80(8) 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag BA2 BA2 4.0738(29) . -1_566 N BA2 BA2 4.0738(29) . -1_666 N BA2 BA2 4.0738(29) . -1_676 N BA2 BA1 4.0937(14) . 1_556 N BA2 BA1 4.0937(14) . 1_566 N BA2 BA1 4.0937(14) . 1_666 N BA2 MG1 3.5332(8) . 1_555 N BA2 MG1 3.5332(8) . 1_565 N BA2 MG1 3.5332(8) . 1_665 N BA2 Ta1 3.4578(26) . 1_555 N BA2 Ta1 3.6359(26) . 1_556 N BA2 Ta1 3.5154(12) . -1_566 N BA2 Ta1 3.5155(12) . -1_666 N BA2 Ta1 3.5154(12) . -1_676 N BA2 O1 2.9024(21) . 1_566 N BA2 O1 2.9024(21) . 2_556 N BA2 O1 2.9024(21) . 3_666 N BA2 O2 2.9077(20) . 1_555 N BA2 O2 2.9077(20) . 2_665 N BA2 O2 2.9077(20) . 3_565 N BA2 O2 2.88804(9) . -1_566 N BA2 O2 2.88808(9) . -1_666 N BA2 O2 2.88804(9) . -2_556 N BA2 O2 2.88807(9) . -2_566 N BA2 O2 2.88808(9) . -3_556 N BA2 O2 2.88804(9) . -3_666 N BA1 BA2 4.0937(14) . 1_444 N BA1 BA2 4.0937(14) . 1_544 N BA1 BA2 4.0937(14) . 1_554 N BA1 BA2 4.0937(14) . -1_556 N BA1 BA2 4.0937(14) . -1_566 N BA1 BA2 4.0937(14) . -1_666 N BA1 MG1 3.54688(4) . 1_554 N BA1 MG1 3.54688(4) . 1_555 N BA1 Ta1 3.5637(8) . 1_445 N BA1 Ta1 3.5637(8) . 1_545 N BA1 Ta1 3.5637(8) . 1_555 N BA1 Ta1 3.5637(8) . -1_555 N BA1 Ta1 3.5637(8) . -1_565 N BA1 Ta1 3.5637(8) . -1_665 N BA1 O1 2.886920(30) . 1_455 N BA1 O1 2.886920(30) . 1_555 N BA1 O1 2.886920(30) . 2_545 N BA1 O1 2.886920(30) . 2_555 N BA1 O1 2.886920(30) . 3_555 N BA1 O1 2.886920(30) . 3_665 N BA1 O2 2.8703(15) . 1_555 N BA1 O2 2.8703(15) . 2_555 N BA1 O2 2.8703(15) . 3_555 N BA1 O2 2.8703(15) . -1_555 N BA1 O2 2.8703(15) . -2_555 N BA1 O2 2.8703(15) . -3_555 N MG1 BA2 3.5332(8) . 1_445 N MG1 BA2 3.5332(8) . 1_545 N MG1 BA2 3.5332(8) . 1_555 N MG1 BA2 3.5332(8) . -1_556 N MG1 BA2 3.5332(8) . -1_566 N MG1 BA2 3.5332(8) . -1_666 N MG1 BA1 3.54688(4) . 1_555 N MG1 BA1 3.54688(4) . 1_556 N MG1 O2 2.1111(15) . 1_555 N MG1 O2 2.1111(15) . 2_555 N MG1 O2 2.1111(15) . 3_555 N MG1 O2 2.1111(15) . -1_556 N MG1 O2 2.1111(15) . -2_556 N MG1 O2 2.1111(15) . -3_556 N Ta1 BA2 3.6359(26) . 1_554 N Ta1 BA2 3.4578(26) . 1_555 N Ta1 BA2 3.5154(12) . -1_566 N Ta1 BA2 3.5155(12) . -1_666 N Ta1 BA2 3.5154(12) . -1_676 N Ta1 BA1 3.5637(8) . 1_555 N Ta1 BA1 3.5637(8) . 1_565 N Ta1 BA1 3.5637(8) . 1_665 N Ta1 O1 2.0893(13) . 1_565 N Ta1 O1 2.0893(13) . 2_555 N Ta1 O1 2.0893(13) . 3_665 N Ta1 O2 1.9331(15) . 1_555 N Ta1 O2 1.9331(15) . 2_665 N Ta1 O2 1.9331(15) . 3_565 N O1 BA2 2.9024(21) . 1_544 N O1 BA2 2.9024(21) . -1_666 N O1 BA1 2.886920(30) . 1_555 N O1 BA1 2.886920(30) . 1_655 N O1 Ta1 2.0893(13) . 1_545 N O1 Ta1 2.0893(13) . -1_665 N O2 BA2 2.9077(20) . 1_555 N O2 BA2 2.88804(9) . -1_566 N O2 BA2 2.88808(9) . -1_666 N O2 BA1 2.8703(15) . 1_555 N O2 MG1 2.1111(15) . 1_555 N O2 Ta1 1.9331(15) . 1_555 N loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 510(47) 0.0 346. . 446(44) 0.0 345. . 483(46) 0.0 344. . 459(45) 0.0 343. . 473(46) 0.0 342. . 432(43) 0.0 341. . 400(42) 0.0 340. . 409(42) 0.0 339. . 427(43) 0.0 338. . 363(40) 0.0 336. . 377(40) 0.0 335. . 395(41) 0.0 334. . 400(42) 0.0 333. . 372(40) 0.0 332. . 367(40) 0.0 331. . 441(44) 0.0 330. . 409(42) 0.0 329. . 381(41) 0.0 328. . 353(39) 0.0 327. . 404(42) 0.0 326. . 377(40) 0.0 325. . 317(37) 0.0 324. . 340(38) 0.0 323. . 349(39) 0.0 322. . 377(40) 0.0 321. . 344(39) 0.0 321. . 372(40) 0.0 320. . 317(37) 0.0 319. . 275(34) 0.0 317.8 . 363(40) 0.0 317. . 344(39) 0.0 316. . 330(38) 0.0 315. . 390(41) 0.0 314. . 390(41) 0.0 313. . 303(36) 0.0 313. . 353(39) 0.0 312. . 344(39) 0.0 311. . 330(38) 0.0 310. . 358(39) 0.0 309. . 400(42) 0.0 308. . 381(41) 0.0 307. . 294(35) 0.0 306.7 . 298(36) 0.0 306. . 395(41) 0.0 305. . 340(38) 0.0 304. . 289(35) 0.0 303.5 . 321(37) 0.0 303. . 317(37) 0.0 302. . 335(38) 0.0 301. . 312(37) 0.0 300. . 289(35) 0.0 299.6 . 340(38) 0.0 299. . 317(37) 0.0 298. . 307(36) 0.0 297. . 358(39) 0.0 297. . 243(32) 0.0 295.9 . 326(37) 0.0 295. . 335(38) 0.0 295. . 298(36) 0.0 294. . 275(34) 0.0 293.1 . 280(34) 0.0 292.4 . 280(34) 0.0 291.7 . 294(35) 0.0 291.0 . 335(38) 0.0 290. . 317(37) 0.0 290. . 326(37) 0.0 289. . 294(35) 0.0 288.4 . 317(37) 0.0 288. . 349(39) 0.0 287. . 261(33) 0.0 286.4 . 257(33) 0.0 285.8 . 312(37) 0.0 285. . 298(36) 0.0 285. . 326(37) 0.0 284. . 298(36) 0.0 283. . 284(35) 0.0 282.7 . 303(36) 0.0 282. . 358(39) 0.0 281. . 284(35) 0.0 280.9 . 266(34) 0.0 280.3 . 284(35) 0.0 279.7 . 266(34) 0.0 279.1 . 294(35) 0.0 278.5 . 303(36) 0.0 278. . 280(34) 0.0 277.4 . 294(35) 0.0 276.8 . 275(34) 0.0 276.2 . 271(34) 0.0 275.7 . 234(31) 0.0 275.1 . 252(33) 0.0 274.6 . 271(34) 0.0 274.1 . 243(32) 0.0 273.5 . 280(34) 0.0 273.0 . 321(37) 0.0 272. . 234(31) 0.0 271.9 . 266(34) 0.0 271.4 . 238(32) 0.0 270.9 . 289(35) 0.0 270.4 . 238(32) 0.0 269.9 . 247(32) 0.0 269.4 . 282(23) 0.0 268.9 . 258(22) 0.0 268.4 . 252(22) 0.0 267.9 . 232(21) 0.0 267.4 . 270(23) 0.0 266.9 . 239(21) 0.0 266.4 . 230(21) 0.0 266.0 . 269(23) 0.0 265.5 . 235(21) 0.0 265.0 . 256(22) 0.0 264.6 . 299(24) 0.0 264.1 . 300(24) 0.0 263.6 . 257(22) 0.0 263.2 . 236(21) 0.0 262.7 . 243(21) 0.0 262.3 . 262(22) 0.0 261.9 . 263(22) 0.0 261.4 . 240(21) 0.0 261.0 . 272(23) 0.0 260.6 . 238(21) 0.0 260.1 . 248(22) 0.0 259.7 . 234(21) 0.0 259.3 . 268(23) 0.0 258.9 . 276(23) 0.0 258.4 . 248(22) 0.0 258.0 . 301(24) 0.0 257.6 . 262(23) 0.0 257.2 . 288(24) 0.0 256.8 . 261(22) 0.0 256.4 . 291(24) 0.0 256.0 . 242(21) 0.0 255.6 . 253(22) 0.0 255.2 . 284(23) 0.0 254.8 . 239(21) 0.0 254.5 . 243(21) 0.0 254.1 . 244(22) 0.0 253.7 . 239(21) 0.0 253.3 . 266(23) 0.0 253.0 . 243(22) 0.0 252.6 . 214(20) 0.0 252.2 . 239(21) 0.0 251.9 . 240(21) 0.002268 251.5 251.5 244(22) 0.002066 251.1 251.1 236(21) 0.002268 250.8 250.8 245(22) 0.002066 250.4 250.4 258(22) 0.002066 250.1 250.1 266(23) 0.001890 249.7 249.7 220(20) 0.002500 249.4 249.4 226(21) 0.002268 249.0 249.0 238(21) 0.002268 248.7 248.7 241(21) 0.002268 248.4 248.4 250(22) 0.002066 248.0 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229.7 226(21) 0.002268 229.5 229.5 222(21) 0.002268 229.3 229.3 234(21) 0.002268 229.1 229.1 236(21) 0.002268 228.9 228.9 225(21) 0.002268 228.7 228.7 210(20) 0.002500 228.5 228.5 205(20) 0.002500 228.3 228.3 217(20) 0.002500 228.1 228.1 252(22) 0.002066 227.9 227.9 244(22) 0.002066 227.7 227.7 241(21) 0.002268 227.5 227.5 271(23) 0.001890 227.3 227.3 256(22) 0.002066 227.1 227.1 239(21) 0.002268 226.9 226.9 221(20) 0.002500 226.7 226.7 222(20) 0.002500 226.5 226.5 216(20) 0.002500 226.3 226.3 219(20) 0.002500 226.1 226.1 231(21) 0.002268 225.9 225.9 215(20) 0.002500 225.7 225.7 216(20) 0.002500 225.6 225.6 234(21) 0.002268 225.4 225.4 244(22) 0.002066 225.2 225.2 243(22) 0.002066 225.0 225.0 228(21) 0.002268 224.8 224.8 237(21) 0.002268 224.6 224.6 221(20) 0.002500 224.4 224.4 219(20) 0.002500 224.3 224.3 218(20) 0.002500 224.1 224.1 212(20) 0.002500 223.9 223.9 233(21) 0.002268 223.7 223.7 232(21) 0.002268 223.6 223.6 222(21) 0.002268 223.4 223.4 221(20) 0.002500 223.2 223.2 224(21) 0.002268 223.0 223.0 199(19) 0.002770 222.9 222.8 228(21) 0.002268 222.7 222.7 221(20) 0.002500 222.5 222.5 240(21) 0.002268 222.3 222.3 236(21) 0.002268 222.2 222.2 211(20) 0.002500 222.0 222.0 221(20) 0.002500 221.8 221.8 228(21) 0.002268 221.7 221.7 253(22) 0.002066 221.5 221.5 236(21) 0.002268 221.3 221.3 216(20) 0.002500 221.2 221.2 257(22) 0.002066 221.0 221.0 235(21) 0.002268 220.8 220.8 236(21) 0.002268 220.7 220.7 213(20) 0.002500 220.5 220.6 230(21) 0.002268 220.3 220.4 231(21) 0.002268 220.2 220.3 222(21) 0.002268 220.0 220.1 226(21) 0.002268 219.9 220.0 214(20) 0.002500 219.7 219.8 227(21) 0.002268 219.5 219.7 255(22) 0.002066 219.4 219.6 242(22) 0.002066 219.2 219.4 234(21) 0.002268 219.1 219.3 222(21) 0.002268 218.9 219.2 219(20) 0.002500 218.8 219.1 208(20) 0.002500 218.6 219.0 218(20) 0.002500 218.5 218.9 232(21) 0.002268 218.3 218.9 215(20) 0.002500 218.2 219.3 250(22) 0.002066 218.0 220.5 216(20) 0.002500 217.9 223.7 240(22) 0.002066 217.7 230.6 244(22) 0.002066 217.6 243.1 288(24) 0.001736 217.4 262.1 298(24) 0.001736 217.3 285.1 282(24) 0.001736 217.1 305.4 312(25) 0.001600 217.0 315.1 327(26) 0.001479 216.8 309.1 308(25) 0.001600 216.7 289.8 296(24) 0.001736 216.5 265.5 299(24) 0.001736 216.4 244.2 249(22) 0.002066 216.2 229.8 231(21) 0.002268 216.1 221.9 256(33) 0.000918 216.0 218.3 207(20) 0.002500 215.8 216.9 185(19) 0.002770 215.7 216.3 225(21) 0.002268 215.5 216.0 228(21) 0.002268 215.4 215.7 217(21) 0.002268 215.2 215.5 196(20) 0.002500 215.1 215.4 194(20) 0.002500 215.0 215.2 202(20) 0.002500 214.8 215.0 236(22) 0.002066 214.7 214.9 234(22) 0.002066 214.6 214.7 220(21) 0.002268 214.4 214.6 294(25) 0.001600 214.3 214.4 222(21) 0.002268 214.1 214.3 243(22) 0.002066 214.0 214.1 303(25) 0.001600 213.9 214.0 236(22) 0.002066 213.7 213.7 242(22) 0.002066 213.6 213.6 207(20) 0.002500 213.5 213.5 216(21) 0.002268 213.3 213.3 191(19) 0.002770 213.2 213.2 186(19) 0.002770 213.1 213.1 175(18) 0.003086 213.0 213.0 200(20) 0.002500 212.8 212.8 192(19) 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217.5 219(21) 0.002268 208.4 218.7 175(18) 0.003086 208.3 220.1 225(21) 0.002268 208.2 221.9 226(21) 0.002268 208.1 224.3 239(22) 0.002066 208.0 227.6 240(22) 0.002066 207.9 233.4 276(24) 0.001736 207.8 247.0 337(26) 0.001479 207.7 284.6 451(31) 0.001041 207.5 387.2 731(40) 0.000625 207. 635. 1146(50) 0.000400 207. 1142. 1850(64) 0.0002441 207. 1991. 2929(81) 0.0001524 207. 3123. 4044(95) 0.0001108 207. 4242. 4700(100) 0.0000943 207. 4900. 4790(100) 0.0000925 207. 4761. 3757(92) 0.0001181 207. 3883. 2616(76) 0.0001731 207. 2685. 1557(58) 0.0002973 206. 1610. 821(42) 0.000567 206. 881. 437(30) 0.001111 206.2 490.9 294(25) 0.001600 206.1 320.7 272(24) 0.001736 206.0 257.8 191(19) 0.002770 205.9 236.3 197(20) 0.002500 205.8 228.0 209(20) 0.002500 205.7 223.6 203(20) 0.002500 205.6 220.6 200(20) 0.002500 205.5 218.3 211(20) 0.002500 205.4 216.5 255(23) 0.001890 205.3 215.0 217(21) 0.002268 205.2 213.7 237(22) 0.002066 205.1 212.6 240(22) 0.002066 205.0 211.7 244(22) 0.002066 204.9 210.9 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198.8 209(19) 0.002770 198.6 198.7 182(18) 0.003086 198.6 198.7 211(20) 0.002500 198.5 198.5 236(21) 0.002268 198.4 198.4 205(19) 0.002770 198.3 198.3 194(19) 0.002770 198.3 198.3 209(19) 0.002770 198.2 198.2 197(19) 0.002770 198.1 198.1 210(20) 0.002500 198.0 198.0 229(21) 0.002268 198.0 198.0 208(19) 0.002770 197.9 197.9 226(20) 0.002500 197.8 197.8 198(19) 0.002770 197.7 197.7 209(19) 0.002770 197.7 197.7 168(17) 0.003460 197.6 197.6 203(19) 0.002770 197.5 197.5 201(19) 0.002770 197.5 197.5 186(18) 0.003086 197.4 197.4 192(19) 0.002770 197.3 197.3 217(20) 0.002500 197.2 197.2 231(21) 0.002268 197.2 197.2 207(19) 0.002770 197.1 197.1 194(19) 0.002770 197.0 197.0 200(19) 0.002770 197.0 197.0 192(19) 0.002770 196.9 196.9 182(18) 0.003086 196.8 196.8 191(19) 0.002770 196.8 196.8 191(18) 0.003086 196.7 196.7 194(19) 0.002770 196.6 196.6 184(18) 0.003086 196.6 196.6 172(17) 0.003460 196.5 196.5 182(18) 0.003086 196.4 196.4 216(20) 0.002500 196.4 196.4 199(19) 0.002770 196.3 196.3 190(18) 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251.7 263.8 262(14) 0.00510 251.9 264.0 265(14) 0.00510 252.2 264.3 271(14) 0.00510 252.4 264.6 278(14) 0.00510 252.7 265.0 283(14) 0.00510 252.9 265.4 277(14) 0.00510 253.2 265.8 277(14) 0.00510 253.4 266.3 254(14) 0.00510 253.7 266.8 245(13) 0.00592 254.0 267.3 251(14) 0.00510 254.2 267.8 268(11) 0.00826 254.5 268.4 287(14) 0.00510 254.8 269.0 287(14) 0.00510 255.0 269.6 273(13) 0.00592 255.3 270.3 283(14) 0.00510 255.6 271.0 297(14) 0.00510 255.9 271.7 307(14) 0.00510 256.1 272.5 303(14) 0.00510 256.4 273.4 290(14) 0.00510 256.7 274.4 283(14) 0.00510 257.0 275.4 285(14) 0.00510 257.3 276.6 289(14) 0.00510 257.6 277.7 294(14) 0.00510 257.8 279.1 284(14) 0.00510 258.1 280.7 279(14) 0.00510 258.4 282.4 296(14) 0.00510 258.7 284.4 310(14) 0.00510 259.0 286.6 304(14) 0.00510 259.3 289.1 301(14) 0.00510 259.6 292.0 309(14) 0.00510 259.9 295.1 330(15) 0.00444 260.2 298.5 324(15) 0.00444 260.5 302.5 326(15) 0.00444 260.9 307.1 337(15) 0.00444 261.2 312.3 333(15) 0.00444 261.5 318.2 337(15) 0.00444 261.8 324.8 346(15) 0.00444 262.1 331.9 345(15) 0.00444 262.4 340.2 354(15) 0.00444 262.8 349.4 358(16) 0.00391 263.1 359.6 377(16) 0.00391 263.4 370.9 395(16) 0.00391 263.8 383.5 394(16) 0.00391 264.1 397.2 409(17) 0.003460 264.4 412.6 451(18) 0.003086 264.8 429.4 474(18) 0.003086 265.1 447.9 467(18) 0.003086 265.5 468.1 467(18) 0.003086 265.8 490.0 506(19) 0.002770 266.2 513.8 555(20) 0.002500 266.5 539.6 576(20) 0.002500 266.9 567.3 596(20) 0.002500 267.2 597.2 623(21) 0.002268 267.6 629.2 653(22) 0.002066 267.9 663.4 716(23) 0.001890 268.3 699.7 739(23) 0.001890 268.7 738.3 761(23) 0.001890 269.1 779.1 817(24) 0.001736 269.4 822.0 869(25) 0.001600 269.8 867.0 903(25) 0.001600 270.2 914.0 919(26) 0.001479 270.6 963.0 992(27) 0.001372 270.9 1013.8 1064(28) 0.001276 271.3 1066.2 1102(28) 0.001276 271.7 1120.0 1155(29) 0.001189 272.1 1174.9 1216(30) 0.001111 272.5 1230.8 1270(30) 0.001111 272.9 1287.2 1321(31) 0.001041 273.3 1343.8 1390(32) 0.000977 273.7 1400.2 1453(33) 0.000918 274.1 1456.0 1473(33) 0.000918 274.5 1510.6 1524(33) 0.000918 274.9 1563.7 1570(34) 0.000865 275.4 1614.6 1557(34) 0.000865 275.8 1663.0 1621(34) 0.000865 276.2 1708.2 1685(35) 0.000816 276.6 1749.9 1680(35) 0.000816 277.1 1787.5 1704(35) 0.000816 277.5 1820.5 1739(36) 0.000772 278. 1849. 1758(36) 0.000772 278. 1871. 1773(36) 0.000772 279. 1888. 1772(36) 0.000772 279. 1899. 1784(36) 0.000772 280. 1904. 1763(36) 0.000772 280. 1903. 1766(36) 0.000772 281. 1895. 1761(36) 0.000772 281. 1880. 1731(36) 0.000772 282. 1859. 1731(36) 0.000772 282. 1832. 1711(35) 0.000816 282.5 1799.8 1626(34) 0.000865 282.9 1761.7 1578(34) 0.000865 283.4 1718.6 1546(34) 0.000865 283.9 1671.0 1502(33) 0.000918 284.4 1619.4 1472(33) 0.000918 284.8 1564.5 1455(33) 0.000918 285.3 1506.8 1399(32) 0.000977 285.8 1447.0 1314(31) 0.001041 286.3 1385.8 1232(30) 0.001111 286.8 1323.6 1204(30) 0.001111 287.3 1261.1 1152(29) 0.001189 287.8 1198.8 1048(28) 0.001276 288.3 1137.2 986(27) 0.001372 288.8 1076.9 950(26) 0.001479 289.4 1018.2 888(25) 0.001600 289.9 961.4 847(25) 0.001600 290.4 906.9 790(24) 0.001736 290.9 854.8 755(23) 0.001890 291.5 805.5 685(22) 0.002066 292.0 759.0 642(21) 0.002268 292.5 715.6 603(21) 0.002268 293.1 675.1 587(20) 0.002500 293.6 637.6 538(19) 0.002770 294.2 603.2 506(19) 0.002770 294.7 571.7 519(19) 0.002770 295.3 543.0 497(18) 0.003086 295.9 517.1 474(18) 0.003086 296.4 493.9 460(18) 0.003086 297.0 473.1 463(18) 0.003086 297.6 454.6 436(17) 0.003460 298.2 438.3 415(17) 0.003460 298.8 424.0 419(17) 0.003460 299.3 411.6 380(16) 0.00391 299.9 400.8 387(16) 0.00391 300.5 391.5 386(16) 0.00391 301.1 383.6 383(16) 0.00391 301.7 376.9 389(16) 0.00391 302.3 371.3 389(16) 0.00391 303.0 366.7 401(16) 0.00391 303.6 362.9 391(16) 0.00391 304.2 359.8 362(16) 0.00391 304.8 357.3 347(15) 0.00444 305.5 355.5 353(15) 0.00444 306.1 354.0 372(16) 0.00391 306.7 353.0 364(16) 0.00391 307.4 352.3 380(16) 0.00391 308.0 351.9 385(16) 0.00391 308.7 351.8 382(16) 0.00391 309.4 351.9 389(16) 0.00391 310.0 352.1 375(16) 0.00391 310.7 352.5 362(16) 0.00391 311.4 353.0 371(16) 0.00391 312.1 353.7 367(16) 0.00391 312.7 354.4 379(16) 0.00391 313.4 355.2 364(16) 0.00391 314.1 356.1 379(16) 0.00391 314.8 357.0 360(15) 0.00444 315.5 358.0 373(16) 0.00391 316.2 359.0 377(16) 0.00391 317.0 360.1 380(16) 0.00391 317.7 361.2 368(16) 0.00391 318.4 362.4 389(16) 0.00391 319.1 363.6 412(17) 0.003460 319.9 364.8 410(17) 0.003460 320.6 366.0 379(16) 0.00391 321.4 367.3 392(16) 0.00391 322.1 368.5 352(15) 0.00444 322.9 369.8 362(16) 0.00391 323.6 371.1 391(16) 0.00391 324.4 372.3 386(16) 0.00391 325.2 373.6 378(16) 0.00391 326.0 374.8 373(16) 0.00391 326.7 376.0 387(16) 0.00391 327.5 377.2 398(16) 0.00391 328.3 378.4 391(16) 0.00391 329.1 379.5 395(16) 0.00391 329.9 380.6 407(17) 0.003460 330.8 381.6 393(16) 0.00391 331.6 382.6 392(16) 0.00391 332.4 383.6 401(16) 0.00391 333.2 384.6 393(16) 0.00391 334.1 385.5 411(17) 0.003460 334.9 386.3 405(17) 0.003460 335.8 387.2 410(17) 0.003460 336.6 388.1 399(16) 0.00391 337.5 388.9 384(16) 0.00391 338.4 389.8 410(17) 0.003460 339.2 390.6 411(17) 0.003460 340.1 391.5 393(16) 0.00391 341.0 392.4 391(16) 0.00391 341.9 393.4 393(16) 0.00391 342.8 394.4 407(17) 0.003460 343.7 395.4 442(17) 0.003460 344.6 396.5 413(17) 0.003460 345.5 397.7 414(17) 0.003460 346.5 399.0 424(17) 0.003460 347.4 400.3 425(17) 0.003460 348.3 401.7 409(17) 0.003460 349.3 403.3 417(17) 0.003460 350.2 404.8 432(17) 0.003460 351.2 406.5 412(17) 0.003460 352.2 408.3 451(17) 0.003460 353.1 410.1 411(17) 0.003460 354.1 412.1 390(16) 0.00391 355.1 414.1 421(17) 0.003460 356.1 416.2 430(17) 0.003460 357.1 418.3 421(17) 0.003460 358.1 420.5 418(17) 0.003460 359.1 422.8 426(17) 0.003460 360.2 425.0 444(17) 0.003460 361.2 427.4 430(17) 0.003460 362.2 429.7 431(17) 0.003460 363.3 432.0 419(17) 0.003460 364.3 434.4 431(17) 0.003460 365.4 436.7 440(17) 0.003460 366.5 439.0 420(17) 0.003460 367.5 441.2 441(17) 0.003460 368.6 443.4 426(17) 0.003460 369.7 445.5 456(18) 0.003086 370.8 447.6 461(18) 0.003086 371.9 449.6 443(17) 0.003460 373.0 451.5 466(25) 0.001600 374.2 453.3 433(25) 0.001600 375.3 455.0 438(25) 0.001600 376.4 456.6 435(25) 0.001600 377.6 458.1 460(25) 0.001600 378.7 459.5 453(25) 0.001600 379.9 460.8 466(26) 0.001479 381.1 462.0 456(25) 0.001600 382.3 463.1 445(25) 0.001600 383.5 464.1 477(26) 0.001479 384.7 465.1 444(25) 0.001600 385.9 465.9 463(25) 0.001600 387.1 466.7 456(25) 0.001600 388.3 467.5 466(25) 0.001600 389.5 468.2 448(25) 0.001600 390.8 468.8 457(25) 0.001600 392.0 469.4 458(25) 0.001600 393.3 470.0 454(25) 0.001600 394.6 470.6 465(25) 0.001600 395.8 471.2 461(25) 0.001600 397.1 471.8 436(25) 0.001600 398.4 472.4 479(26) 0.001479 399.7 473.0 462(25) 0.001600 401.0 473.6 480(26) 0.001479 402.3 474.3 454(25) 0.001600 403.7 474.9 429(24) 0.001736 405.0 475.6 428(24) 0.001736 406.4 476.4 474(26) 0.001479 407.7 477.2 506(27) 0.001372 409.1 478.1 484(26) 0.001479 410.5 479.0 452(25) 0.001600 411.9 479.9 486(26) 0.001479 413.3 480.9 461(25) 0.001600 414.7 481.9 439(25) 0.001600 416.1 482.9 435(25) 0.001600 417.5 484.0 462(25) 0.001600 419.0 485.1 454(25) 0.001600 420.4 486.3 486(26) 0.001479 421.9 487.1 492(26) 0.001479 423.4 488.2 473(26) 0.001479 424.8 489.4 451(25) 0.001600 426.3 490.5 493(26) 0.001479 427.8 491.7 484(26) 0.001479 429.3 492.8 490(26) 0.001479 430.9 493.9 472(26) 0.001479 432.4 495.0 434(25) 0.001600 434.0 496.1 472(26) 0.001479 435.5 497.1 448(25) 0.001600 437.1 498.1 524(27) 0.001372 438.7 499.1 487(26) 0.001479 440.2 500.0 459(25) 0.001600 441.8 500.8 473(26) 0.001479 443.5 501.7 513(27) 0.001372 445.1 502.4 496(26) 0.001479 446.7 503.2 510(27) 0.001372 448.4 503.9 514(27) 0.001372 450.0 504.5 463(25) 0.001600 451.7 505.1 464(25) 0.001600 453.4 505.7 488(26) 0.001479 455.1 506.2 512(27) 0.001372 456.8 506.7 501(26) 0.001479 458.5 507.2 519(27) 0.001372 460.2 507.6 509(27) 0.001372 461.9 508.1 466(25) 0.001600 463.7 508.5 529(27) 0.001372 465.5 508.9 522(27) 0.001372 467.2 509.3 515(27) 0.001372 469.0 509.7 504(27) 0.001372 470.8 510.1 518(27) 0.001372 472.6 509.3 528(27) 0.001372 474.5 509.7 535(27) 0.001372 476.3 510.2 526(27) 0.001372 478.2 510.6 516(27) 0.001372 480.0 511.1 499(26) 0.001479 481.9 511.6 509(27) 0.001372 483.8 512.2 518(27) 0.001372 485.7 512.7 546(28) 0.001276 487.6 513.3 553(28) 0.001276 489.6 514.0 545(28) 0.001276 491.5 514.7 521(27) 0.001372 493.5 515.4 552(28) 0.001276 495.4 516.2 519(27) 0.001372 497.4 517.1 509(27) 0.001372 499.4 518.0 522(27) 0.001372 501.4 518.9 515(27) 0.001372 503.5 519.9 548(28) 0.001276 505.5 521.0 519(27) 0.001372 507.6 522.1 540(27) 0.001372 509.6 523.2 543(28) 0.001276 511.7 524.5 541(27) 0.001372 513.8 525.7 521(27) 0.001372 515.9 527.1 538(27) 0.001372 518.1 528.5 512(27) 0.001372 520.2 529.9 536(27) 0.001372 522.4 531.4 560(28) 0.001276 524.5 533.0 551(28) 0.001276 526.7 534.6 578(28) 0.001276 528.9 536.2 554(28) 0.001276 531.1 537.9 544(28) 0.001276 533.4 539.7 514(27) . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 o 0.051 0.048 0.00 7.09376 0.28 1 0 0 o 0.124 0.068 180.00 5.00030 0.99 1 0 -1 o 0.154 0.158 0.00 4.08700 0.83 1 0 1 o 4.394 4.529 180.00 4.08700 23.68 0 0 2 o 0.452 0.356 180.00 3.54688 0.62 1 0 -2 o 2.683 2.878 0.00 2.89297 7.38 1 0 2 o 0.000 0.000 180.00 2.89297 0.00 1 1 0 o 2.798 2.887 0.00 2.88692 7.67 1 1 1 o 0.031 0.000 0.00 2.67397 0.15 2 0 0 o 0.090 0.027 180.00 2.50015 0.19 0 0 3 o 20.664 21.595 0.00 2.36459 12.91 2 0 1 o 0.011 0.012 0.00 2.35798 0.02 2 0 -1 o 20.793 21.596 0.00 2.35798 38.77 1 1 2 o 0.087 0.047 180.00 2.23901 0.29 1 0 3 o 0.407 0.224 0.00 2.13762 0.63 1 0 -3 o 0.263 0.145 180.00 2.13762 0.41 2 0 2 o 69.986 69.465 0.00 2.04350 100.00 2 0 -2 o 0.082 0.081 0.00 2.04350 0.12 2 1 0 o 0.043 0.000 0.00 1.88993 0.11 1 1 3 o 4.152 4.099 180.00 1.82929 9.71 2 1 1 o 4.260 4.213 180.00 1.82623 9.93 2 1 -1 o 0.013 0.013 0.00 1.82623 0.03 0 0 4 o 0.150 0.559 0.00 1.77344 0.06 2 0 -3 o 0.000 0.000 0.00 1.71794 0.00 2 0 3 o 0.042 0.122 0.00 1.71794 0.04 1 0 -4 o 0.034 0.031 180.00 1.67143 0.03 1 0 4 o 2.887 2.640 0.00 1.67143 2.88 2 1 2 o 0.126 0.117 180.00 1.66793 0.25 2 1 -2 o 2.938 2.725 0.00 1.66793 5.84 3 0 0 o 2.984 2.792 0.00 1.66677 2.96 3 0 1 o 0.161 0.117 0.00 1.62258 0.15 3 0 -1 o 0.096 0.070 180.00 1.62258 0.09 1 1 4 o 0.026 0.007 180.00 1.51109 0.04 3 0 -2 o 0.002 0.002 0.00 1.50851 0.00 3 0 2 o 0.302 0.254 180.00 1.50851 0.25 2 1 3 o 0.642 0.551 0.00 1.47632 1.04 2 1 -3 o 0.002 0.002 180.00 1.47632 0.00 2 0 -4 o 64.748 63.510 0.00 1.44649 50.72 2 0 4 o 0.994 0.975 180.00 1.44649 0.78 2 2 0 o 64.954 65.109 0.00 1.44346 50.71 0 0 5 o 0.009 0.006 180.00 1.41875 0.00 2 2 1 o 0.119 0.059 0.00 1.41447 0.18 3 1 0 o 0.147 0.093 180.00 1.38683 0.22 1 0 5 o 0.195 0.189 180.00 1.36488 0.14 1 0 -5 o 3.638 3.542 180.00 1.36488 2.60 3 0 3 o 4.094 4.155 180.00 1.36233 2.92 3 0 -3 o 3.695 3.751 180.00 1.36233 2.63 3 1 1 o 0.153 0.159 0.00 1.36107 0.22 3 1 -1 o 3.852 3.991 180.00 1.36107 5.49 2 2 2 o 0.353 0.362 180.00 1.33698 0.49 2 1 -4 o 0.196 0.205 180.00 1.29323 0.26 2 1 4 o 2.711 2.828 0.00 1.29323 3.58 3 1 2 o 2.645 2.862 0.00 1.29161 3.48 3 1 -2 o 0.003 0.003 180.00 1.29161 0.00 1 1 5 o 0.715 0.634 0.00 1.27330 0.92 4 0 0 o 0.058 0.038 180.00 1.25007 0.04 2 0 5 o 19.060 17.694 0.00 1.23392 11.77 2 0 -5 o 0.220 0.204 0.00 1.23392 0.14 2 2 3 o 18.469 17.670 0.00 1.23204 22.77 4 0 1 o 18.419 17.657 0.00 1.23110 11.34 4 0 -1 o 0.024 0.023 0.00 1.23110 0.02 3 0 -4 o 0.310 0.158 180.00 1.21454 0.19 3 0 4 o 0.093 0.047 0.00 1.21454 0.06 3 1 -3 o 0.272 0.227 0.00 1.19626 0.32 3 1 3 o 0.135 0.113 180.00 1.19626 0.16 0 0 6 o 56.509 57.325 0.00 1.18229 11.00 4 0 -2 o 58.536 60.293 0.00 1.17899 34.06 4 0 2 o 0.050 0.051 0.00 1.17899 0.03 1 0 6 o 0.183 0.162 180.00 1.15057 0.10 1 0 -6 o 0.021 0.018 180.00 1.15057 0.01 3 2 0 o 0.451 0.336 180.00 1.14715 0.51 2 1 5 o 0.485 0.519 180.00 1.13463 0.54 2 1 -5 o 3.422 3.660 180.00 1.13463 3.80 3 2 1 o 3.768 3.980 180.00 1.13244 4.18 3 2 -1 o 0.448 0.473 0.00 1.13244 0.50 2 2 4 o 0.491 0.440 0.00 1.11950 0.54 4 0 -3 o 0.148 0.123 0.00 1.10514 0.08 4 0 3 o 0.007 0.006 0.00 1.10514 0.00 1 1 6 o 2.438 2.521 0.00 1.09410 2.60 3 1 -4 o 2.613 2.627 0.00 1.09246 2.79 3 1 4 o 0.061 0.062 180.00 1.09246 0.07 3 2 -2 o 2.856 2.819 0.00 1.09148 3.04 3 2 2 o 0.050 0.049 0.00 1.09148 0.05 4 1 0 o 2.825 2.778 0.00 1.09115 3.01 3 0 -5 o 1.038 1.058 0.00 1.08036 0.55 3 0 5 o 0.332 0.339 0.00 1.08036 0.18 4 1 1 o 0.053 0.048 180.00 1.07847 0.06 4 1 -1 o 0.127 0.114 0.00 1.07847 0.13 2 0 6 o 1.080 1.226 0.00 1.06881 0.56 2 0 -6 o 1.504 1.708 180.00 1.06881 0.79 4 1 -2 o 0.247 0.289 180.00 1.04292 0.25 4 1 2 o 0.001 0.001 180.00 1.04292 0.00 3 2 3 o 0.071 0.069 0.00 1.03210 0.07 3 2 -3 o 0.355 0.346 180.00 1.03210 0.36 4 0 4 o 53.101 55.147 0.00 1.02175 26.73 4 0 -4 o 0.904 0.938 180.00 1.02175 0.45 0 0 7 o 0.291 0.282 0.00 1.01339 0.05 2 2 5 o 0.000 0.000 0.00 1.01183 0.00 2 1 6 o 0.042 0.048 180.00 1.00232 0.04 2 1 -6 o 0.022 0.026 0.00 1.00232 0.02 5 0 0 o 0.075 0.048 0.00 1.00006 0.04 1 0 -7 o 1.041 1.122 0.00 0.99320 0.52 1 0 7 o 2.846 3.069 180.00 0.99320 1.41 3 1 -5 o 0.150 0.157 180.00 0.99173 0.15 3 1 5 o 2.997 3.130 180.00 0.99173 2.97 4 1 3 o 3.187 3.321 180.00 0.99075 3.15 4 1 -3 o 3.522 3.670 180.00 0.99075 3.48 5 0 -1 o 3.528 3.656 180.00 0.99027 1.74 5 0 1 o 0.006 0.006 180.00 0.99027 0.00 3 0 -6 o 2.771 2.732 0.00 0.96432 1.36 3 0 6 o 2.188 2.157 0.00 0.96432 1.07 3 2 -4 o 0.001 0.001 180.00 0.96320 0.00 3 2 4 o 2.438 2.301 0.00 0.96320 2.39 5 0 2 o 2.654 2.428 0.00 0.96253 1.30 5 0 -2 o 0.432 0.395 180.00 0.96253 0.21 3 3 0 o 3.148 2.846 0.00 0.96231 1.54 1 1 7 o 0.732 0.600 180.00 0.95619 0.72 3 3 1 o 0.004 0.003 0.00 0.95357 0.00 4 2 0 o 0.052 0.050 180.00 0.94497 0.05 2 0 -7 o 15.009 14.513 0.00 0.93918 7.33 2 0 7 o 0.004 0.004 180.00 0.93918 0.00 4 0 -5 o 15.315 14.455 0.00 0.93793 7.48 4 0 5 o 0.196 0.185 0.00 0.93793 0.10 4 2 -1 o 15.571 14.386 0.00 0.93669 15.21 4 2 1 o 0.041 0.038 0.00 0.93669 0.04 4 1 -4 o 0.030 0.026 0.00 0.92934 0.03 4 1 4 o 0.184 0.162 180.00 0.92934 0.18 3 3 2 o 0.110 0.106 180.00 0.92873 0.11 5 0 -3 o 1.123 0.961 0.00 0.92107 0.55 5 0 3 o 0.092 0.079 0.00 0.92107 0.05 4 2 -2 o 0.032 0.031 0.00 0.91312 0.03 4 2 2 o 53.022 52.408 0.00 0.91312 52.15 2 2 6 o 49.370 49.775 0.00 0.91465 48.52 3 1 6 o 0.021 0.022 180.00 0.89972 0.02 3 1 -6 o 0.203 0.213 180.00 0.89972 0.20 5 1 0 o 0.015 0.011 180.00 0.89808 0.02 2 1 7 o 2.597 2.565 180.00 0.89310 2.59 2 1 -7 o 0.754 0.745 0.00 0.89310 0.75 3 2 5 o 0.007 0.007 180.00 0.89203 0.01 3 2 -5 o 2.838 2.820 180.00 0.89203 2.84 3 3 3 o 3.242 3.209 180.00 0.89132 3.24 5 1 -1 o 0.026 0.026 0.00 0.89097 0.03 5 1 1 o 3.340 3.305 180.00 0.89097 3.34 0 0 8 o 2.908 2.432 180.00 0.88672 0.49 4 2 3 o 0.162 0.122 0.00 0.87749 0.17 4 2 -3 o 0.023 0.017 0.00 0.87749 0.02 1 0 -8 o 2.248 2.365 0.00 0.87310 1.15 1 0 8 o 0.014 0.014 0.00 0.87310 0.01 5 0 4 o 0.454 0.494 180.00 0.87110 0.23 5 0 -4 o 2.570 2.795 0.00 0.87110 1.32 5 1 2 o 0.137 0.148 180.00 0.87061 0.14 5 1 -2 o 2.491 2.690 0.00 0.87061 2.57 3 0 7 o 0.219 0.208 180.00 0.86591 0.11 3 0 -7 o 1.119 1.058 180.00 0.86591 0.58 4 1 -5 o 0.348 0.341 0.00 0.86493 0.36 4 1 5 o 1.009 0.988 0.00 0.86493 1.05 4 0 6 o 1.491 1.605 180.00 0.85897 0.79 4 0 -6 o 0.939 1.011 0.00 0.85897 0.50 1 1 8 o 0.071 0.176 180.00 0.84764 0.08 3 3 4 o 0.013 0.020 180.00 0.84581 0.01 5 1 -3 o 0.000 0.000 180.00 0.83956 0.00 5 1 3 o 0.479 0.498 0.00 0.83956 0.54 2 0 -8 o 2.106 2.038 0.00 0.83571 1.20 2 0 8 o 45.764 44.307 0.00 0.83571 26.08 4 2 4 o 0.948 0.899 180.00 0.83396 1.09 4 2 -4 o 50.539 47.940 0.00 0.83396 58.06 6 0 0 o 51.920 49.199 0.00 0.83338 29.90 2 2 7 o 0.268 0.241 0.00 0.82940 0.31 6 0 1 o 0.073 0.080 0.00 0.82769 0.04 6 0 -1 o 0.077 0.083 0.00 0.82769 0.05 3 2 6 o 0.478 0.425 180.00 0.82330 0.58 3 2 -6 o 0.200 0.178 180.00 0.82330 0.24 4 3 0 o 0.028 0.019 0.00 0.82204 0.03 3 1 7 o 1.037 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