#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:04:12 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1179 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000011.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_4000011 loop_ _publ_author_name 'Turrina, Alessandro' 'Garcia, Raquel' 'Cox, Paul A.' 'Casci, John L.' 'Wright, Paul A.' _publ_section_title ; Retrosynthetic Co-Templating Method for the Preparation of Silicoaluminophosphate Molecular Sieves ; _journal_issue 14 _journal_name_full 'Chemistry of Materials' _journal_page_first 4998 _journal_page_last 5012 _journal_paper_doi 10.1021/acs.chemmater.6b01676 _journal_volume 28 _journal_year 2016 _chemical_formula_moiety 'Al54 P40.5 Si13.5 O216' _chemical_formula_sum 'Al O4 P0.75 Si0.25' _chemical_formula_weight 121.23 _chemical_name_common 'SAPO SFW calcined dehydrated(trimethylamine,diDABCO-C7)' _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _audit_creation_date 2015-02-08T12:51 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2015-02-08T12:51 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 54 _cell_length_a 13.78419(17) _cell_length_b 13.78419(17) _cell_length_c 44.5996(15) _cell_measurement_temperature 295 _cell_volume 7338.8(3) _computing_structure_refinement GSAS _diffrn_ambient_temperature 295 _diffrn_detector 'Linear PSD' _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54056 _diffrn_source X-ray _exptl_absorpt_coefficient_mu 5.216 _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. ; _exptl_crystal_density_diffrn 1.481 _exptl_crystal_F_000 3226.5 _pd_block_id 2015-02-08T12:51|SAPO-SFW_calcined_(diDABCO-C7|A_Turrina|Stoe_STADI_P _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 79.99 _pd_meas_2theta_range_min 3.0 _pd_meas_number_of_points 7700 _pd_phase_name 'from C:/gsas/PhD/SAPO-SFW/C7_calc/SAPO SFW_calcined.cif' _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 79.99 _pd_proc_2theta_range_min 3.0 _pd_proc_info_datetime 2015-02-08T12:51:14 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 30 terms. Shifted Chebyshev function of 1st kind 1: 741.118 2: -577.167 3: 140.736 4: 72.5834 5: -54.4736 6: -123.190 7: 193.101 8: -132.661 9: 26.9408 10: 47.1336 11: -29.9899 12: -39.4354 13: 80.9616 14: -75.6800 15: 37.9422 16: 10.4792 17: -26.6229 18: 15.1335 19: 8.52596 20: -19.2957 21: 3.76866 22: 17.1066 23: -22.9463 24: 14.9283 25: -4.03146 26: -4.46850 27: 4.63004 28: -7.43447 29: 0.587491 30: 1.42065 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 4 with 16 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 1361.260 #2(GV) = -82.537 #3(GW) = 3.623 #4(GP) = 0.000 #5(LX) = 7.553 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -0.8071 #9(sfec) = 0.00 #10(S/L) = 0.0201 #11(H/L) = 0.0296 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S004 ) = 1.5E-03 #15(S202 ) = -5.7E-03 #16(S310 ) = -7.1E-03 #17(S211 ) = 0.0E+00 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 0.0322 _pd_proc_ls_prof_wR_expected 0.0309 _pd_proc_ls_prof_wR_factor 0.0412 _pd_proc_number_of_points 7700 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.37 _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_restraints 60 _refine_ls_R_Fsqd_factor 0.03949 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.199 _reflns_d_resolution_low 14.867 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min -5 _reflns_limit_l_max 38 _reflns_limit_l_min -38 _reflns_number_total 968 _cod_data_source_file cm6b01676_si_001.cif _cod_data_source_block SAPO-SFW(C7)_calcined_publ _cod_original_cell_volume 7338.79(22) _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 4000011 _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 -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z 101 +x+1/3,+y+2/3,+z+2/3 102 -y+1/3,x-y+2/3,+z+2/3 103 y-x+1/3,-x+2/3,+z+2/3 -101 -x+2/3,-y+1/3,-z+1/3 -102 +y+2/3,y-x+1/3,-z+1/3 -103 x-y+2/3,+x+1/3,-z+1/3 201 +x+2/3,+y+1/3,+z+1/3 202 -y+2/3,x-y+1/3,+z+1/3 203 y-x+2/3,-x+1/3,+z+1/3 -201 -x+1/3,-y+2/3,-z+2/3 -202 +y+1/3,y-x+2/3,-z+2/3 -203 x-y+1/3,+x+2/3,-z+2/3 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 Al Al1 0.9967(7) 0.2299(6) 0.25537(20) 1.0 Uiso 0.0307(7) 18 Al Al2 0.2274(7) 0.9984(6) 0.81183(21) 1.0 Uiso 0.0307(7) 18 Al Al3 -0.0062(7) 0.2195(6) 0.03494(22) 1.0 Uiso 0.0307(7) 18 O O1 0.2601(9) 0.9949(10) 0.77463(15) 1.0 Uiso 0.0336(13) 18 O O2 0.9946(11) 0.2626(9) 0.21835(14) 1.0 Uiso 0.0336(13) 18 O O3 0.1234(5) 0.2386(7) 0.26402(28) 1.0 Uiso 0.0336(13) 18 O O4 0.8943(5) 0.0930(6) 0.26237(22) 1.0 Uiso 0.0336(13) 18 O O5 0.3017(7) 0.9803(6) 0.72069(23) 1.0 Uiso 0.0336(13) 18 O O6 0.9750(7) 0.3189(8) 0.27802(24) 1.0 Uiso 0.0336(13) 18 O O7 0.9090(5) 0.1080(5) 0.18070(27) 1.0 Uiso 0.0336(13) 18 O O8 0.9867(8) 0.3099(8) 0.16572(26) 1.0 Uiso 0.0336(13) 18 O O9 0.1149(4) 0.2395(7) 0.17832(23) 1.0 Uiso 0.0336(13) 18 O O10 -0.0081(9) 0.2400(10) -0.00326(13) 1.0 Uiso 0.0336(13) 18 O O11 0.1209(6) 0.2398(5) 0.04688(22) 1.0 Uiso 0.0336(13) 18 O O12 0.8930(5) 0.0845(5) 0.04500(25) 1.0 Uiso 0.0336(13) 18 P P1 0.22808(19) 1.00042(19) 0.74221(19) 0.75 Uiso 0.0307(7) 18 P P2 1.00363(19) 0.23155(19) 0.18562(19) 0.75 Uiso 0.0307(7) 18 P P3 0.22756(20) 0.00574(20) 0.96292(20) 0.75 Uiso 0.0307(7) 18 Si Si1 0.22808(19) 1.00042(19) 0.74221(19) 0.25 Uiso 0.0307(7) 18 Si Si2 1.00363(19) 0.23155(19) 0.18562(19) 0.25 Uiso 0.0307(7) 18 Si Si3 0.22756(20) 0.00574(20) 0.96292(20) 0.25 Uiso 0.0307(7) 18 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Al 54.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C O 216.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C P 40.5 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C Si 13.5 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 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 O2 Al1 O3 110.1(6) 1_555 . 1_655 N O2 Al1 O4 110.4(6) 1_555 . 1_555 N O2 Al1 O6 110.2(6) 1_555 . 1_555 N O3 Al1 O4 106.2(5) 1_655 . 1_555 N O3 Al1 O6 110.3(6) 1_655 . 1_555 N O4 Al1 O6 109.5(6) 1_555 . 1_555 N O1 Al2 O7 110.3(6) 1_555 . -1_666 N O1 Al2 O8 106.3(5) 1_555 . 101_455 N O1 Al2 O9 112.3(6) 1_555 . -2_566 N O7 Al2 O8 109.5(6) -1_666 . 101_455 N O7 Al2 O9 108.7(7) -1_666 . -2_566 N O8 Al2 O9 109.7(7) 101_455 . -2_566 N O5 Al3 O10 109.7(6) 201_444 . 1_555 N O5 Al3 O11 107.4(6) 201_444 . 1_555 N O5 Al3 O12 108.9(6) 201_444 . 1_455 N O10 Al3 O11 112.1(7) 1_555 . 1_555 N O10 Al3 O12 111.1(7) 1_555 . 1_455 N O11 Al3 O12 107.4(5) 1_555 . 1_455 N Al2 O1 P1 145.5(7) 1_555 . 1_555 N Al2 O1 Si1 145.5(7) 1_555 . 1_555 N P1 O1 Si1 0.0 1_555 . 1_555 N Al1 O2 P2 145.4(7) 1_555 . 1_555 N Al1 O2 Si2 145.4(7) 1_555 . 1_555 N P2 O2 Si2 0.0 1_555 . 1_555 N Al1 O3 P1 155.3(8) 1_455 . -3_656 N Al1 O3 Si1 155.3(8) 1_455 . -3_656 N P1 O3 Si1 0.0 -3_656 . -3_656 N Al1 O4 P1 147.5(7) 1_555 . -1_666 N Al1 O4 Si1 147.5(7) 1_555 . -1_666 N P1 O4 Si1 0.0 -1_666 . -1_666 N Al3 O5 P1 148.5(6) 101_555 . 1_555 N Al3 O5 Si1 148.5(6) 101_555 . 1_555 N P1 O5 Si1 0.0 1_555 . 1_555 N Al1 O6 P3 148.2(7) 1_555 . 201_554 N Al1 O6 Si3 148.2(7) 1_555 . 201_554 N P3 O6 Si3 0.0 201_554 . 201_554 N Al2 O7 P2 148.7(6) -1_666 . 1_555 N Al2 O7 Si2 148.7(6) -1_666 . 1_555 N P2 O7 Si2 0.0 1_555 . 1_555 N Al2 O8 P2 146.9(7) 201_544 . 1_555 N Al2 O8 Si2 146.9(7) 201_544 . 1_555 N P2 O8 Si2 0.0 1_555 . 1_555 N Al2 O9 P2 151.5(8) -3_656 . 1_455 N Al2 O9 Si2 151.5(8) -3_656 . 1_455 N P2 O9 Si2 0.0 1_455 . 1_455 N Al3 O10 P3 160.1(10) 1_555 . 2_554 N Al3 O10 Si3 160.1(10) 1_555 . 2_554 N P3 O10 Si3 0.0 2_554 . 2_554 N Al3 O11 P3 142.8(7) 1_555 . -3_556 N Al3 O11 Si3 142.8(7) 1_555 . -3_556 N P3 O11 Si3 0.0 -3_556 . -3_556 N Al3 O12 P3 140.4(6) 1_655 . -1_656 N Al3 O12 Si3 140.4(6) 1_655 . -1_656 N P3 O12 Si3 0.0 -1_656 . -1_656 N O1 P1 O3 110.0(7) 1_555 . -2_566 N O1 P1 O4 107.9(6) 1_555 . -1_666 N O1 P1 O5 110.7(5) 1_555 . 1_555 N O3 P1 O4 109.6(5) -2_566 . -1_666 N O3 P1 O5 110.2(5) -2_566 . 1_555 N O4 P1 O5 108.4(6) -1_666 . 1_555 N O2 P2 O7 107.3(5) 1_555 . 1_555 N O2 P2 O8 107.2(6) 1_555 . 1_555 N O2 P2 O9 113.7(7) 1_555 . 1_655 N O7 P2 O8 110.8(6) 1_555 . 1_555 N O7 P2 O9 108.2(4) 1_555 . 1_655 N O8 P2 O9 109.6(5) 1_555 . 1_655 N O6 P3 O10 112.8(7) 101_445 . 3_556 N O6 P3 O11 108.4(6) 101_445 . -2_556 N O6 P3 O12 108.9(7) 101_445 . -1_656 N O10 P3 O11 109.3(6) 3_556 . -2_556 N O10 P3 O12 110.9(5) 3_556 . -1_656 N O11 P3 O12 106.3(5) -2_556 . -1_656 N O1 Si1 O3 110.0(7) 1_555 . -2_566 N O1 Si1 O4 107.9(6) 1_555 . -1_666 N O1 Si1 O5 110.7(5) 1_555 . 1_555 N O3 Si1 O4 109.6(5) -2_566 . -1_666 N O3 Si1 O5 110.2(5) -2_566 . 1_555 N O4 Si1 O5 108.4(6) -1_666 . 1_555 N O2 Si2 O7 107.3(5) 1_555 . 1_555 N O2 Si2 O8 107.2(6) 1_555 . 1_555 N O2 Si2 O9 113.7(7) 1_555 . 1_655 N O7 Si2 O8 110.8(6) 1_555 . 1_555 N O7 Si2 O9 108.2(4) 1_555 . 1_655 N O8 Si2 O9 109.6(5) 1_555 . 1_655 N O6 Si3 O10 112.8(7) 101_445 . 3_556 N O6 Si3 O11 108.4(6) 101_445 . -2_556 N O6 Si3 O12 108.9(7) 101_445 . -1_656 N O10 Si3 O11 109.3(6) 3_556 . -2_556 N O10 Si3 O12 110.9(5) 3_556 . -1_656 N O11 Si3 O12 106.3(5) -2_556 . -1_656 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 Al1 O2 1.715(8) . 1_555 N Al1 O3 1.734(8) . 1_655 N Al1 O4 1.729(8) . 1_555 N Al1 O6 1.726(8) . 1_555 N Al1 Si2 3.112(11) . 1_555 N Al1 Si3 3.115(9) . 201_554 N Al2 O1 1.726(9) . 1_555 N Al2 O7 1.743(8) . -1_666 N Al2 O8 1.716(8) . 101_455 N Al2 O9 1.720(10) . -2_566 N Al2 Si1 3.105(11) . 1_555 N Al2 Si2 3.087(8) . 101_455 N Al3 O5 1.728(8) . 201_444 N Al3 O10 1.729(8) . 1_555 N Al3 O11 1.714(8) . 1_555 N Al3 O12 1.734(8) . 1_455 N Al3 P3 3.080(8) . -1_556 N Al3 Si3 3.080(8) . -1_556 N Al3 Si3 3.091(8) . -3_556 N O1 Al2 1.726(9) . 1_555 N O1 P1 1.525(8) . 1_555 N O1 Si1 1.525(8) . 1_555 N O2 Al1 1.715(8) . 1_555 N O2 P2 1.544(8) . 1_555 N O2 Si2 1.544(8) . 1_555 N O3 Al1 1.734(8) . 1_455 N O3 P1 1.540(7) . -3_656 N O3 Si1 1.540(7) . -3_656 N O4 Al1 1.729(8) . 1_555 N O4 P1 1.541(6) . -1_666 N O4 Si1 1.541(6) . -1_666 N O5 Al3 1.728(8) . 101_555 N O5 P1 1.519(7) . 1_555 N O5 Si1 1.519(7) . 1_555 N O6 Al1 1.726(8) . 1_555 N O6 P3 1.513(6) . 201_554 N O6 Si3 1.513(6) . 201_554 N O7 Al2 1.743(8) . -1_666 N O7 P2 1.559(6) . 1_555 N O7 Si2 1.559(6) . 1_555 N O8 Al2 1.716(8) . 201_544 N O8 P2 1.504(7) . 1_555 N O8 Si2 1.504(7) . 1_555 N O9 Al2 1.720(10) . -3_656 N O9 P2 1.517(6) . 1_455 N O9 Si2 1.517(6) . 1_455 N O10 Al3 1.729(8) . 1_555 N O10 P3 1.532(8) . 2_554 N O10 Si3 1.532(8) . 2_554 N O11 Al3 1.714(8) . 1_555 N O11 P3 1.546(9) . -3_556 N O11 Si3 1.546(9) . -3_556 N O12 Al3 1.734(8) . 1_655 N O12 P3 1.538(7) . -1_656 N O12 Si3 1.538(7) . -1_656 N P1 O1 1.525(8) . 1_555 N P1 O3 1.540(7) . -2_566 N P1 O4 1.541(6) . -1_666 N P1 O5 1.519(7) . 1_555 N P2 O2 1.544(8) . 1_555 N P2 O7 1.559(6) . 1_555 N P2 O8 1.504(7) . 1_555 N P2 O9 1.517(6) . 1_655 N P3 Al3 3.080(8) . -1_556 N P3 O6 1.513(6) . 101_445 N P3 O10 1.532(8) . 3_556 N P3 O11 1.546(9) . -2_556 N P3 O12 1.538(7) . -1_656 N Si1 Al2 3.105(11) . 1_555 N Si1 O1 1.525(8) . 1_555 N Si1 O3 1.540(7) . -2_566 N Si1 O4 1.541(6) . -1_666 N Si1 O5 1.519(7) . 1_555 N Si2 Al1 3.112(11) . 1_555 N Si2 Al2 3.087(8) . 201_544 N Si2 O2 1.544(8) . 1_555 N Si2 O7 1.559(6) . 1_555 N Si2 O8 1.504(7) . 1_555 N Si2 O9 1.517(6) . 1_655 N Si3 Al1 3.115(9) . 101_445 N Si3 Al3 3.080(8) . -1_556 N Si3 Al3 3.091(8) . -2_556 N Si3 O6 1.513(6) . 101_445 N Si3 O10 1.532(8) . 3_556 N Si3 O11 1.546(9) . -2_556 N Si3 O12 1.538(7) . -1_656 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 4165.0 0.0 2530.58643 . 4077.0 0.0 2522.76538 . 4077.0 0.0 2515.11450 . 4116.0 0.0 2507.62476 . 3886.0 0.0 2500.29028 . 3959.0 0.0 2493.10083 . 3947.0 0.0 2486.05005 . 3950.0 0.0 2479.13135 . 3928.0 0.0 2472.33618 . 3890.0 0.0 2465.65723 . 3805.0 0.0 2459.08936 . 3776.0 0.0 2452.62500 . 3769.0 0.0 2446.25854 . 3693.0 0.0 2439.98267 . 3677.0 0.0 2433.79321 . 3486.0 0.0 2427.68311 . 3547.0 0.0 2421.64697 . 3526.0 0.0 2415.68042 . 3573.0 0.0 2409.77734 . 3568.0 0.0 2403.93311 . 3448.0 0.0 2398.14233 . 3469.0 0.0 2392.40210 . 3443.0 0.0 2386.70630 . 3376.0 0.0 2381.05054 . 3359.0 0.0 2375.43237 . 3352.0 0.0 2369.84497 . 3305.0 0.0 2364.28809 . 3261.0 0.0 2358.75513 . 3285.0 0.0 2353.24341 . 3197.0 0.0 2347.75000 . 3157.0 0.0 2342.27051 . 3266.0 0.0 2336.80371 . 3116.0 0.0 2331.34497 . 3103.0 0.0 2325.89185 . 3218.0 0.0 2320.44189 . 3049.0 0.0 2314.99219 . 2992.0 0.0 2309.54028 . 2977.0 0.0 2304.08423 . 3057.0 0.0 2298.62109 . 3044.0 0.0 2293.14868 . 2930.0 0.0 2287.66528 . 2976.0 0.0 2282.16895 . 2864.0 0.0 2276.65820 . 2941.0 0.0 2271.13037 . 2781.0 0.0 2265.58496 . 2812.0 0.0 2260.01831 . 2886.0 0.0 2254.43188 . 2686.0 0.0 2248.82275 . 2765.0 0.0 2243.18945 . 2795.0 0.0 2237.53076 . 2717.0 0.0 2231.84595 . 2663.0 0.0 2226.13403 . 2635.0 0.0 2220.39453 . 2626.0 0.0 2214.62500 . 2703.0 0.0 2208.82666 . 2650.0 0.0 2202.99634 . 2665.0 0.0 2197.13623 . 2648.0 0.0 2191.24390 . 2668.0 0.0 2185.31885 . 2621.0 0.0 2179.36157 . 2546.0 0.0 2173.37085 . 2582.0 0.0 2167.34644 . 2451.0 0.0 2161.28857 . 2489.0 0.0 2155.19580 . 2398.0 0.0 2149.07031 . 2545.0 0.0 2142.90942 . 2478.0 0.0 2136.71460 . 2436.0 0.0 2130.48608 . 2477.0 0.0 2124.22266 . 2437.0 0.0 2117.92480 . 2362.0 0.0 2111.59277 . 2314.0 0.0 2105.22803 . 2306.0 0.0 2098.82837 . 2280.0 0.0 2092.39551 . 2288.0 0.0 2085.92993 . 2294.0 0.0 2079.43164 . 2312.0 0.0 2072.90063 . 2270.0 0.0 2066.33813 . 2240.0 0.0 2059.74341 . 2261.0 0.0 2053.11816 . 2215.0 0.0 2046.46179 . 2168.0 0.0 2039.77588 . 2186.0 0.0 2033.06067 . 2089.0 0.0 2026.31604 . 2114.0 0.0 2019.54370 . 2140.0 0.0 2012.74329 . 2158.0 0.0 2005.91650 . 2231.0 0.0 1999.06335 . 2093.0 0.0 1992.18408 . 2062.0 0.0 1985.28027 . 2008.0 0.0 1978.35242 . 2044.0 0.0 1971.40173 . 2054.0 0.0 1964.42822 . 2140.0 0.0 1957.43298 . 2016.0 0.0 1950.41785 . 1966.0 0.0 1943.38110 . 1970.0 0.0 1936.32629 . 1915.0 0.0 1929.25342 . 1867.0 0.0 1922.16211 . 1853.0 0.0 1915.05505 . 1976.0 0.0 1907.93213 . 1926.0 0.000519 1900.79443 1900.80078 1929.0 0.000518 1893.64319 1893.65405 1894.0 0.000528 1886.47852 1886.49341 1971.0 0.000507 1879.30273 1879.32166 1907.0 0.000524 1872.11523 1872.13794 1872.0 0.000534 1864.91809 1864.94434 1849.0 0.000541 1857.71155 1857.74133 1934.0 0.000517 1850.49744 1850.53027 1925.0 0.000519 1843.27563 1843.31152 1800.0 0.000556 1836.04773 1836.08643 1861.0 0.000537 1828.81458 1828.85608 1799.0 0.000556 1821.57703 1821.62097 1850.0 0.000541 1814.33630 1814.38269 1791.0 0.000558 1807.09363 1807.14233 1774.0 0.000564 1799.84912 1799.89990 1843.0 0.000543 1792.60425 1792.65698 1853.0 0.000540 1785.35986 1785.41443 1708.0 0.000585 1778.11731 1778.17371 1774.0 0.000564 1770.87708 1770.93506 1785.0 0.000560 1763.64038 1763.69983 1734.0 0.000577 1756.40784 1756.46887 1749.0 0.000572 1749.18115 1749.24365 1718.0 0.000582 1741.96057 1742.02441 1691.0 0.000591 1734.74780 1734.81274 1733.0 0.000577 1727.54272 1727.60876 1637.0 0.000611 1720.34692 1720.41418 1683.0 0.000594 1713.16162 1713.22974 1705.0 0.000587 1705.98694 1706.05603 1673.0 0.000598 1698.82495 1698.89514 1683.0 0.000594 1691.67529 1691.74634 1635.0 0.000612 1684.53979 1684.61169 1645.0 0.000608 1677.41882 1677.49146 1630.0 0.000613 1670.31396 1670.38733 1720.0 0.000581 1663.22546 1663.29956 1713.0 0.000584 1656.15442 1656.22925 1604.0 0.000623 1649.10168 1649.17700 1607.0 0.000622 1642.06812 1642.14417 1694.0 0.000590 1635.05469 1635.13123 1650.0 0.000606 1628.06238 1628.13965 1629.0 0.000614 1621.09143 1621.16931 1637.0 0.000611 1614.14319 1614.22168 1563.0 0.000640 1607.21838 1607.29749 1612.0 0.000620 1600.31824 1600.39795 1610.0 0.000621 1593.44275 1593.52307 1564.0 0.000639 1586.59326 1586.67419 1589.0 0.000629 1579.77014 1579.85168 1564.0 0.000639 1572.97485 1573.05701 1513.0 0.000661 1566.20740 1566.29016 1490.0 0.000671 1559.46936 1559.55273 1523.0 0.000657 1552.76050 1552.84460 1527.0 0.000655 1546.08215 1546.16699 1447.0 0.000691 1539.43506 1539.52063 1540.0 0.000649 1532.81970 1532.90613 1456.0 0.000687 1526.23730 1526.32446 1503.0 0.000665 1519.68774 1519.77563 1471.0 0.000680 1513.17236 1513.26111 1489.0 0.000672 1506.69104 1506.78076 1515.0 0.000660 1500.24585 1500.33643 1504.0 0.000665 1493.83557 1493.92725 1487.0 0.000672 1487.46240 1487.55505 1484.0 0.000674 1481.12598 1481.21960 1515.0 0.000660 1474.82751 1474.92236 1474.0 0.000678 1468.56714 1468.66321 1451.0 0.000689 1462.34619 1462.44336 1407.0 0.000711 1456.16406 1456.26257 1363.0 0.000734 1450.02246 1450.12231 1368.0 0.000731 1443.92090 1444.02222 1477.0 0.000677 1437.86084 1437.96362 1384.0 0.000723 1431.84229 1431.94666 1406.0 0.000711 1425.86560 1425.97156 1375.0 0.000727 1419.93164 1420.03931 1364.0 0.000733 1414.04102 1414.15051 1362.0 0.000734 1408.19373 1408.30518 1380.0 0.000725 1402.39050 1402.50378 1431.0 0.000699 1396.63135 1396.74670 1413.0 0.000708 1390.91748 1391.03503 1313.0 0.000762 1385.24890 1385.36877 1372.0 0.000729 1379.62585 1379.74792 1390.0 0.000719 1374.04919 1374.17383 1336.0 0.000749 1368.51855 1368.64575 1381.0 0.000724 1363.03516 1363.16504 1289.0 0.000776 1357.59851 1357.73132 1348.0 0.000742 1352.21008 1352.34570 1323.0 0.000756 1346.86890 1347.00769 1373.0 0.000728 1341.57629 1341.71826 1305.0 0.000766 1336.33191 1336.47717 1349.0 0.000741 1331.13647 1331.28528 1369.0 0.000730 1325.98999 1326.14258 1320.0 0.000758 1320.89319 1321.04956 1322.0 0.000756 1315.84546 1316.00586 1280.0 0.000781 1310.84778 1311.01245 1320.0 0.000758 1305.90015 1306.06921 1287.0 0.000777 1301.00317 1301.17688 1278.0 0.000782 1296.15625 1296.33484 1273.0 0.000786 1291.36023 1291.54395 1365.0 0.000733 1286.61499 1286.80408 1257.0 0.000796 1281.92090 1282.11560 1326.0 0.000754 1277.27808 1277.47864 1305.0 0.000766 1272.68677 1272.89355 1283.0 0.000779 1268.14673 1268.36011 1257.0 0.000796 1263.65833 1263.87854 1265.0 0.000791 1259.22205 1259.44971 1248.0 0.000801 1254.83716 1255.07251 1239.0 0.000807 1250.50488 1250.74829 1201.0 0.000833 1246.22412 1246.47632 1296.0 0.000772 1241.99573 1242.25720 1242.0 0.000805 1237.81958 1238.09131 1246.0 0.000803 1233.69580 1233.97815 1277.0 0.000783 1229.62415 1229.91833 1309.0 0.000764 1225.60486 1225.91199 1243.0 0.000805 1221.63782 1221.95923 1253.0 0.000798 1217.72351 1218.06067 1197.0 0.000835 1213.86133 1214.21606 1262.0 0.000792 1210.05164 1210.42627 1253.0 0.000798 1206.29431 1206.69128 1259.0 0.000794 1202.58936 1203.01184 1198.0 0.000835 1198.93652 1199.38782 1222.0 0.000818 1195.33630 1195.82043 1255.0 0.000797 1191.78772 1192.30908 1202.0 0.000832 1188.29187 1188.85522 1245.0 0.000803 1184.84766 1185.45825 1202.0 0.000832 1181.45557 1182.11877 1238.0 0.000808 1178.11523 1178.83679 1199.0 0.000834 1174.82727 1175.61243 1268.0 0.000789 1171.59033 1172.44446 1222.0 0.000818 1168.40527 1169.33325 1245.0 0.000803 1165.27173 1166.27832 1143.0 0.000875 1162.18933 1163.27991 1225.0 0.000816 1159.15833 1160.33899 1178.0 0.000849 1156.17810 1157.45544 1259.0 0.000794 1153.24890 1154.62964 1194.0 0.000838 1150.37024 1151.86023 1173.0 0.000853 1147.54236 1149.14587 1141.0 0.000876 1144.76477 1146.48425 1162.0 0.000861 1142.03723 1143.87476 1210.0 0.000826 1139.35974 1141.31763 1164.0 0.000859 1136.73206 1138.81506 1164.0 0.000859 1134.15381 1136.36816 1167.0 0.000857 1131.62512 1133.97852 1213.0 0.000824 1129.14551 1131.64441 1066.0 0.000938 1126.71460 1129.36328 1190.0 0.000840 1124.33252 1127.13257 1115.0 0.000897 1121.99890 1124.95093 1120.0 0.000893 1119.71326 1122.82007 1148.0 0.000871 1117.47571 1120.74304 1169.0 0.000855 1115.28564 1118.72278 1209.0 0.000827 1113.14307 1116.75989 1178.0 0.000849 1111.04761 1114.85254 1152.0 0.000868 1108.99902 1112.99670 1133.0 0.000883 1106.99683 1111.18896 1121.0 0.000892 1105.04114 1109.42981 1103.0 0.000907 1103.13110 1107.72241 1125.0 0.000889 1101.26697 1106.07117 1100.0 0.000909 1099.44824 1104.47913 1175.0 0.000851 1097.67444 1102.94470 1098.0 0.000911 1095.94556 1101.46423 1095.0 0.000913 1094.26074 1100.03308 1203.0 0.000831 1092.62036 1098.65100 1100.0 0.000909 1091.02368 1097.32117 1143.0 0.000875 1089.47034 1096.04895 1099.0 0.000910 1087.96008 1094.83838 1148.0 0.000871 1086.49255 1093.68848 1135.0 0.000881 1085.06750 1092.59558 1142.0 0.000876 1083.68469 1091.55591 1108.0 0.000903 1082.34326 1090.56982 1132.0 0.000883 1081.04333 1089.64258 1157.0 0.000864 1079.78430 1088.78064 1147.0 0.000872 1078.56616 1087.98730 1105.0 0.000905 1077.38806 1106.68835 1132.0 0.000883 1076.24988 1106.23816 1093.0 0.000915 1075.15112 1105.85681 1084.0 0.000923 1074.09155 1105.55054 1112.0 0.000899 1073.07080 1105.32776 1103.0 0.000907 1072.08838 1105.19507 1049.0 0.000953 1071.14392 1105.15430 1100.0 0.000909 1070.23706 1105.20776 1129.0 0.000886 1069.36755 1105.35950 1121.0 0.000892 1068.53467 1105.61719 1080.0 0.000926 1067.73828 1105.98718 1106.0 0.000904 1066.97803 1106.47107 1102.0 0.000907 1066.25330 1107.06433 1064.0 0.000940 1065.56372 1107.75952 1085.0 0.000922 1064.90906 1108.54517 1161.0 0.000861 1064.28882 1109.40198 1085.0 0.000922 1063.70251 1110.30103 1098.0 0.000911 1063.14978 1111.20215 1067.0 0.000937 1062.63037 1112.05701 1082.0 0.000924 1062.14355 1112.80762 1106.0 0.000904 1061.68933 1113.38843 1123.0 0.000890 1061.26697 1113.72668 1136.0 0.000880 1060.87610 1113.75098 1118.0 0.000894 1060.51636 1113.39832 1090.0 0.000917 1060.18750 1112.62866 1046.0 0.000956 1059.88879 1111.43774 1063.0 0.000941 1059.61987 1109.87036 1082.0 0.000924 1059.38049 1108.01648 1023.0 0.000978 1059.17004 1105.99475 1018.0 0.000982 1058.98828 1103.92944 1052.0 0.000951 1058.83484 1101.92847 1019.0 0.000981 1058.70911 1100.07446 1063.0 0.000941 1058.61060 1098.42273 1083.0 0.000923 1058.53906 1097.00513 1060.0 0.000943 1058.49414 1095.83533 1065.0 0.000939 1058.47522 1094.91248 1123.0 0.000890 1058.48206 1094.22583 1146.0 0.000873 1058.51404 1093.75708 1062.0 0.000942 1058.57080 1093.48523 1086.0 0.000921 1058.65210 1093.38647 1117.0 0.000895 1058.75757 1093.43738 1096.0 0.000912 1058.88623 1093.61609 1051.0 0.000951 1059.03821 1093.90344 1060.0 0.000943 1059.21277 1094.28259 1041.0 0.000961 1059.40979 1094.74048 1099.0 0.000910 1059.62878 1095.26624 1088.0 0.000919 1059.86914 1095.85107 1053.0 0.000950 1060.13062 1096.48901 1066.0 0.000938 1060.41272 1097.17505 1070.0 0.000935 1060.71509 1097.90588 1103.0 0.000907 1061.03723 1098.67896 1100.0 0.000909 1061.37891 1099.49207 1053.0 0.000950 1061.73950 1100.34412 1049.0 0.000953 1062.11865 1101.23376 1089.0 0.000918 1062.51599 1102.16028 1070.0 0.000935 1062.93140 1103.12317 1073.0 0.000932 1063.36389 1104.12158 1068.0 0.000936 1063.81348 1105.15540 1110.0 0.000901 1064.27954 1106.22424 1032.0 0.000969 1064.76184 1107.32776 1043.0 0.000959 1065.26001 1108.46594 1047.0 0.000955 1065.77356 1109.63867 1064.0 0.000940 1066.30200 1110.84570 1072.0 0.000933 1066.84509 1112.08728 1038.0 0.000963 1067.40247 1113.36316 1054.0 0.000949 1067.97363 1114.67383 1026.0 0.000975 1068.55823 1116.01904 1072.0 0.000933 1069.15588 1117.39917 1105.0 0.000905 1069.76611 1118.81409 1108.0 0.000903 1070.38879 1120.26489 1090.0 0.000917 1071.02332 1121.75110 1042.0 0.000960 1071.66956 1123.27356 1083.0 0.000923 1072.32678 1124.83252 1101.0 0.000908 1072.99487 1130.81555 1063.0 0.000941 1073.67334 1132.49609 1080.0 0.000926 1074.36194 1134.21570 1034.0 0.000967 1075.06018 1135.97461 1064.0 0.000940 1075.76770 1137.77380 1110.0 0.000901 1076.48438 1139.61401 1125.0 0.000889 1077.20947 1141.49634 1089.0 0.000918 1077.94312 1143.42114 1097.0 0.000912 1078.68445 1145.38977 1103.0 0.000907 1079.43347 1147.40344 1067.0 0.000937 1080.18970 1149.46301 1088.0 0.000919 1080.95276 1151.56982 1091.0 0.000917 1081.72241 1153.72522 1110.0 0.000901 1082.49829 1155.93042 1121.0 0.000892 1083.28003 1158.18738 1052.0 0.000951 1084.06726 1160.49731 1113.0 0.000898 1084.85986 1162.86255 1120.0 0.000893 1085.65723 1165.28442 1138.0 0.000879 1086.45911 1167.76489 1082.0 0.000924 1087.26538 1170.30688 1114.0 0.000898 1088.07556 1172.91211 1037.0 0.000964 1088.88928 1175.58313 1122.0 0.000891 1089.70630 1178.32275 1173.0 0.000853 1090.52637 1181.13403 1117.0 0.000895 1091.34924 1184.01978 1170.0 0.000855 1092.17432 1186.98340 1127.0 0.000887 1093.00159 1190.02856 1136.0 0.000880 1093.83069 1193.15918 1109.0 0.000902 1094.66125 1196.37927 1155.0 0.000866 1095.49304 1199.69348 1128.0 0.000887 1096.32568 1203.10620 1163.0 0.000860 1097.15906 1206.62341 1108.0 0.000903 1097.99280 1210.25012 1182.0 0.000846 1098.82666 1213.99255 1159.0 0.000863 1099.66028 1217.85742 1135.0 0.000881 1100.49353 1221.85193 1181.0 0.000847 1101.32605 1225.98389 1184.0 0.000845 1102.15759 1230.26160 1198.0 0.000835 1102.98779 1234.69434 1156.0 0.000865 1103.81653 1239.29224 1189.0 0.000841 1104.64355 1244.06653 1231.0 0.000812 1105.46851 1249.02930 1191.0 0.000840 1106.29138 1254.19385 1184.0 0.000845 1107.11169 1259.57471 1230.0 0.000813 1107.92932 1265.18848 1263.0 0.000792 1108.74377 1271.05273 1290.0 0.000775 1109.55530 1277.18762 1347.0 0.000742 1110.36328 1283.61572 1256.0 0.000796 1111.16760 1290.36169 1293.0 0.000773 1111.96802 1297.45374 1312.0 0.000762 1112.76428 1304.92358 1311.0 0.000763 1113.55640 1312.80725 1417.0 0.000706 1114.34387 1321.14563 1391.0 0.000719 1115.12659 1329.98572 1391.0 0.000719 1115.90442 1339.38159 1433.0 0.000698 1116.67712 1349.39624 1422.0 0.000703 1117.44446 1360.10437 1479.0 0.000676 1118.20618 1371.59314 1543.0 0.000648 1118.96228 1383.96936 1429.0 0.000700 1119.71228 1397.36438 1568.0 0.000638 1120.45630 1411.94482 1557.0 0.000642 1121.19397 1427.92859 1542.0 0.000649 1121.92517 1445.60583 1620.0 0.000617 1122.64978 1465.36938 1683.0 0.000594 1123.36743 1487.74475 1758.0 0.000569 1124.07825 1513.42297 1733.0 0.000577 1124.78174 1543.27466 1776.0 0.000563 1125.47803 1578.34790 1927.0 0.000519 1126.16675 1619.82751 1977.0 0.000506 1126.84778 1668.94348 1981.0 0.000505 1127.52112 1726.76050 2074.0 0.000482 1128.18640 1793.70068 2177.0 0.000459 1128.84375 1868.64600 2231.0 0.000448 1129.49268 1948.06604 2329.0 0.000429 1130.13330 2027.09680 2400.0 0.000417 1130.76538 2104.13110 2493.0 0.000401 1131.38879 2184.76025 2539.0 0.000394 1132.00342 2279.04565 2567.0 0.000390 1132.60925 2395.00415 2739.0 0.000365 1133.20593 2533.81836 2863.0 0.0003493 1133.79346 2686.83789 2958.0 0.0003381 1134.37170 2835.73291 3104.0 0.0003222 1134.94067 2962.54199 3185.0 0.0003140 1135.50000 3067.39795 3294.0 0.0003036 1136.04980 3172.60327 3435.0 0.0002911 1136.58984 3305.71338 3674.0 0.0002722 1137.12012 3481.64453 3785.0 0.0002642 1137.64038 3694.26489 3920.0 0.0002551 1138.15076 3915.23193 4105.0 0.0002436 1138.65088 4107.19434 4316.0 0.0002317 1139.14087 4255.56152 4519.0 0.0002213 1139.62048 4387.78760 4600.0 0.0002174 1140.08997 4551.45557 4927.0 0.0002030 1140.54871 4778.18945 5151.0 0.0001941 1140.99707 5064.04102 5359.0 0.0001866 1141.43481 5367.84570 5514.0 0.0001814 1141.86182 5634.64453 5755.0 0.0001738 1142.27808 5845.40625 6021.0 0.0001661 1142.68359 6042.68018 6352.0 0.0001574 1143.07813 6293.07520 6544.0 0.0001528 1143.46179 6631.77344 6920.0 0.0001445 1143.83447 7036.28857 7194.0 0.0001390 1144.19604 7439.39404 7517.0 0.0001330 1144.54639 7787.35059 7705.0 0.0001298 1144.88574 8101.92285 8125.0 0.0001231 1145.21375 8463.56445 8578.0 0.0001166 1145.53064 8931.16113 9071.0 0.0001102 1145.83618 9488.05762 9705.0 0.0001030 1146.13037 10059.33008 10318.0 0.0000969 1146.41321 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0.0002296 1149.73035 4389.55273 3994.0 0.0002504 1149.71265 3935.26001 3661.0 0.0002731 1149.68347 3580.06372 3337.0 0.0002997 1149.64282 3297.12622 3078.0 0.0003249 1149.59082 3067.37109 3005.0 0.0003328 1149.52734 2877.54590 2724.0 0.000367 1149.45264 2718.49561 2690.0 0.000372 1149.36658 2583.82642 2571.0 0.000389 1149.26941 2468.97974 2432.0 0.000411 1149.16089 2370.63330 2433.0 0.000411 1149.04126 2286.32788 2421.0 0.000413 1148.91040 2214.23730 2379.0 0.000420 1148.76843 2153.01929 2291.0 0.000436 1148.61548 2101.70239 2228.0 0.000449 1148.45154 2059.58105 2180.0 0.000459 1148.27673 2026.06750 2150.0 0.000465 1148.09082 2000.42432 2169.0 0.000461 1147.89429 1981.32458 2161.0 0.000463 1147.68677 1966.59082 2112.0 0.000473 1147.46863 1954.10388 2048.0 0.000488 1147.23975 1943.88574 2002.0 0.000500 1147.00024 1938.66199 2096.0 0.000477 1146.75024 1941.77710 2080.0 0.000481 1146.48975 1954.97925 2005.0 0.000499 1146.21875 1977.11475 2105.0 0.000475 1145.93738 2003.17065 2084.0 0.000480 1145.64587 2025.45947 2065.0 0.000484 1145.34399 2039.60168 2135.0 0.000468 1145.03198 2050.16968 2108.0 0.000474 1144.70984 2067.39258 2130.0 0.000469 1144.37769 2099.33081 2187.0 0.000457 1144.03552 2147.37695 2192.0 0.000456 1143.68359 2204.59912 2212.0 0.000452 1143.32178 2257.32886 2309.0 0.000433 1142.95032 2294.88452 2308.0 0.000433 1142.56921 2321.67041 2395.0 0.000418 1142.17847 2354.53198 2405.0 0.000416 1141.77820 2408.34326 2425.0 0.000412 1141.36853 2486.07227 2479.0 0.000403 1140.94971 2576.07690 2538.0 0.000394 1140.52148 2657.55981 2580.0 0.000388 1140.08411 2718.64819 2618.0 0.000382 1139.63770 2771.43164 2756.0 0.000363 1139.18237 2841.06763 2801.0 0.000357 1138.71802 2942.85986 2971.0 0.0003366 1138.24487 3070.01489 3080.0 0.0003247 1137.76306 3197.87964 3200.0 0.0003125 1137.27258 3307.20728 3258.0 0.0003069 1136.77356 3408.67285 3442.0 0.0002905 1136.26599 3532.95605 3709.0 0.0002696 1135.75012 3697.30054 3775.0 0.0002649 1135.22607 3888.56616 4090.0 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988.63239 1290.92505 1425.0 0.000702 988.27673 1311.42664 1523.0 0.000657 987.92645 1334.99524 1526.0 0.000655 987.58124 1362.26306 1568.0 0.000638 987.24127 1393.94824 1691.0 0.000591 986.90643 1430.84290 1629.0 0.000614 986.57690 1473.79492 1772.0 0.000564 986.25238 1523.68042 1754.0 0.000570 985.93304 1581.36462 1902.0 0.000526 985.61884 1647.62720 1833.0 0.000546 985.30975 1723.04370 1969.0 0.000508 985.00574 1807.82092 2105.0 0.000475 984.70685 1901.67102 2183.0 0.000458 984.41296 2003.92700 2235.0 0.000447 984.12408 2114.09912 2373.0 0.000421 983.84033 2232.72925 2405.0 0.000416 983.56152 2361.84644 2545.0 0.000393 983.28766 2504.40845 2611.0 0.000383 983.01874 2662.90747 2760.0 0.000362 982.75482 2837.93604 2962.0 0.0003376 982.49573 3027.44824 3162.0 0.0003163 982.24164 3227.34717 3343.0 0.0002991 981.99237 3433.80981 3436.0 0.0002910 981.74799 3646.52905 3628.0 0.0002756 981.50836 3870.37012 3863.0 0.0002589 981.27356 4113.53760 4089.0 0.0002446 981.04358 4383.31592 4470.0 0.0002237 980.81836 4682.34180 4592.0 0.0002178 980.59778 5007.70850 4964.0 0.0002015 980.38196 5353.95752 5210.0 0.0001919 980.17078 5718.96094 5663.0 0.0001766 979.96436 6108.54590 6077.0 0.0001646 979.76239 6535.13721 6669.0 0.0001499 979.56512 7010.59277 7061.0 0.0001416 979.37238 7538.84424 7778.0 0.0001286 979.18427 8113.98047 8340.0 0.0001199 979.00055 8725.19141 9307.0 0.0001074 978.82135 9363.97168 9956.0 0.0001004 978.64667 10025.43848 10640.0 0.0000940 978.47632 10700.71973 11503.0 0.0000869 978.31042 11367.59277 12375.0 0.0000808 978.14880 11989.03125 12697.0 0.0000788 977.99158 12520.17188 13150.0 0.0000760 977.83868 12914.68262 13223.0 0.0000756 977.69000 13124.88574 13209.0 0.0000757 977.54553 13102.82715 12672.0 0.0000789 977.40533 12811.32715 12121.0 0.0000825 977.26929 12249.72656 11197.0 0.0000893 977.13745 11431.95117 10185.0 0.0000982 977.00958 10433.09375 9233.0 0.0001083 976.88586 9338.44531 8070.0 0.0001239 976.76617 8229.70703 7036.0 0.0001421 976.65051 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0.002660 332.40863 401.72296 408.0 0.002451 332.40527 402.60828 370.0 0.002703 332.40125 403.51816 404.0 0.002475 332.39645 404.41528 367.0 0.002725 332.39093 405.29416 387.0 0.002584 332.38464 406.15009 430.0 0.002326 332.37753 406.97656 412.0 0.002427 332.36960 407.76840 422.0 0.002370 332.36081 408.52887 384.0 0.002604 332.35110 409.23383 422.0 0.002370 332.34055 409.88675 469.0 0.002132 332.32901 410.48370 399.0 0.002506 332.31650 411.01688 432.0 0.002315 332.30301 411.48206 406.0 0.002463 332.28848 411.87427 419.0 0.002387 332.27289 412.18982 409.0 0.002445 332.25626 412.42477 418.0 0.002392 332.23853 412.57529 414.0 0.002415 332.21964 412.63904 411.0 0.002433 332.19962 412.61349 429.0 0.002331 332.17838 412.49756 446.0 0.002242 332.15598 412.29062 413.0 0.002421 332.13229 411.99277 421.0 0.002375 332.10733 411.61176 439.0 0.002278 332.08115 411.13474 391.0 0.002558 332.05359 410.57141 392.0 0.002551 332.02472 409.92480 403.0 0.002481 331.99448 409.19736 391.0 0.002558 331.96283 408.39420 411.0 0.002433 331.92975 407.51855 387.0 0.002584 331.89526 406.57593 396.0 0.002525 331.85928 405.57065 429.0 0.002331 331.82184 404.50748 422.0 0.002370 331.78281 403.39224 431.0 0.002320 331.74228 402.23001 408.0 0.002451 331.70020 401.02597 438.0 0.002283 331.65646 399.78531 405.0 0.002469 331.61115 398.51324 408.0 0.002451 331.56418 397.21497 418.0 0.002392 331.51556 395.89532 415.0 0.002410 331.46524 394.55859 417.0 0.002398 331.41324 393.20999 367.0 0.002725 331.35950 391.85342 376.0 0.002660 331.30399 390.49310 368.0 0.002717 331.24667 389.13303 373.0 0.002681 331.18756 387.77692 405.0 0.002469 331.12671 386.42807 409.0 0.002445 331.06393 385.08994 385.0 0.002597 330.99930 383.76541 417.0 0.002398 330.93286 382.45663 398.0 0.002513 330.86444 381.16656 365.0 0.002740 330.79413 379.89719 362.0 0.002762 330.72186 378.65100 379.0 0.002639 330.64767 377.42862 368.0 0.002717 330.57147 376.23178 378.0 0.002646 330.49332 375.06192 371.0 0.002695 330.41315 373.92047 353.0 0.002833 330.33093 372.80832 400.0 0.002500 330.24667 371.72470 353.0 0.002833 330.16034 370.67075 384.0 0.002604 330.07199 369.64688 377.0 0.002653 329.98151 368.65231 376.0 0.002660 329.88892 367.68726 353.0 0.002833 329.79419 366.75186 350.0 0.002857 329.69745 365.84531 368.0 0.002717 329.59848 364.96677 336.0 0.002976 329.49738 364.11554 347.0 0.002882 329.39413 363.29147 351.0 0.002849 329.28870 362.49261 360.0 0.002778 329.18103 361.71860 375.0 0.002667 329.07120 360.96860 372.0 0.002688 328.95926 360.24045 348.0 0.002874 328.84500 359.53372 357.0 0.002801 328.72855 358.84695 353.0 0.002833 328.60995 358.17932 337.0 0.002967 328.48904 357.52902 349.0 0.002865 328.36588 356.89496 344.0 0.002907 328.24051 356.27551 353.0 0.002833 328.11298 355.67059 354.0 0.002825 327.98312 355.07962 356.0 0.002809 327.85101 354.49881 384.0 0.002604 327.71674 353.94272 352.0 0.002841 327.58014 353.38235 331.0 0.003021 327.44128 352.83127 355.0 0.002817 327.30017 352.28931 332.0 0.003012 327.15695 351.75287 338.0 0.002959 327.01135 351.22354 359.0 0.002786 326.86353 350.70053 317.0 0.003155 326.71344 350.18347 317.0 0.003155 326.56128 349.67245 337.0 0.002967 326.40677 349.16739 343.0 0.002915 326.25006 348.66690 355.0 0.002817 326.09125 348.17209 370.0 0.002703 325.93011 347.68246 335.0 0.002985 325.76678 347.19806 329.0 0.003040 325.60129 346.71921 344.0 0.002907 325.43375 346.24597 333.0 0.003003 325.26392 345.77850 341.0 0.002933 325.09195 345.31693 315.0 0.003175 324.91803 344.86206 345.0 0.002899 324.74182 344.41345 338.0 0.002959 324.56351 343.97128 365.0 0.002740 324.38315 343.53632 347.0 0.002882 324.20087 343.10837 341.0 0.002933 324.01639 342.68774 335.0 0.002985 323.82993 342.27490 344.0 0.002907 323.64157 341.86975 367.0 0.002725 323.45114 341.47272 318.0 0.003145 323.25873 341.08328 330.0 0.003030 323.06436 340.70261 354.0 0.002825 322.86832 340.33081 334.0 0.002994 322.67020 339.96692 363.0 0.002755 322.47025 339.61200 342.0 0.002924 322.26846 339.26602 325.0 0.003077 322.06506 338.92905 320.0 0.003125 321.85974 338.60126 337.0 0.002967 321.65271 338.28229 346.0 0.002890 321.44412 337.97195 350.0 0.002857 321.23376 337.67007 373.0 0.002681 321.02176 337.37726 335.0 0.002985 320.80817 337.09259 350.0 0.002857 320.59320 336.81680 324.0 0.003086 320.37656 336.54935 332.0 0.003012 320.15842 336.29013 337.0 0.002967 319.93906 336.03925 358.0 0.002793 319.71814 335.79617 335.0 0.002985 319.49588 335.56256 350.0 0.002857 319.27231 335.33493 310.0 0.003226 319.04767 335.11447 326.0 0.003067 318.82162 334.90112 297.0 0.003367 318.59448 334.69476 344.0 0.002907 318.36636 334.49731 361.0 0.002770 318.13702 334.31543 364.0 0.002747 317.90668 334.13293 337.0 0.002967 317.67535 333.95221 318.0 0.003145 317.44333 333.77762 340.0 0.002941 317.21027 333.60928 327.0 0.003058 316.97641 333.44678 319.0 0.003135 316.74182 333.28873 352.0 0.002841 316.50674 333.13596 327.0 0.003058 316.27087 332.98792 345.0 0.002899 316.03445 332.84543 338.0 0.002959 315.79767 332.62842 322.0 0.003106 315.56030 332.49634 311.0 0.003215 315.32257 332.36938 334.0 0.002994 315.08450 332.24734 333.0 0.003003 314.84641 332.13098 323.0 0.003096 314.60791 332.02051 338.0 0.002959 314.36932 331.91507 331.0 0.003021 314.13089 331.81604 320.0 0.003125 313.89227 331.72333 307.0 0.003257 313.65378 331.63724 333.0 0.003003 313.41544 331.55835 322.0 0.003106 313.17752 331.48700 324.0 0.003086 312.93973 331.42325 321.0 0.003115 312.70236 331.36841 327.0 0.003058 312.46558 331.32224 332.0 0.003012 312.22922 331.28571 335.0 0.002985 311.99341 331.25958 342.0 0.002924 311.75830 331.24368 332.0 0.003012 311.52417 331.23926 338.0 0.002959 311.29068 331.24625 342.0 0.002924 311.05814 331.26822 337.0 0.002967 310.82657 331.30090 375.0 0.002667 310.59631 331.34735 333.0 0.003003 310.36700 331.40759 314.0 0.003185 310.13901 331.48294 319.0 0.003135 309.91245 331.57684 344.0 0.002907 309.68719 331.68317 339.0 0.002950 309.46341 331.80588 329.0 0.003040 309.24121 331.94482 309.0 0.003236 309.02087 332.10165 310.0 0.003226 308.80209 332.27542 350.0 0.002857 308.58514 332.46671 354.0 0.002825 308.37033 332.68872 350.0 0.002857 308.15735 332.91681 341.0 0.002933 307.94647 333.16385 365.0 0.002740 307.73779 333.42963 320.0 0.003125 307.53152 333.71414 337.0 0.002967 307.32748 334.03622 337.0 0.002967 307.12592 334.35916 366.0 0.002732 306.92700 334.70178 342.0 0.002924 306.73056 335.06293 338.0 0.002959 306.53687 335.44299 339.0 0.002950 306.34595 335.84149 373.0 0.002681 306.15805 336.25958 324.0 0.003086 305.97302 336.69522 373.0 0.002681 305.79102 337.14914 348.0 0.002874 305.61215 337.62036 369.0 0.002710 305.43671 338.10892 322.0 0.003106 305.26443 338.61353 334.0 0.002994 305.09555 339.13452 370.0 0.002703 304.93030 339.67072 362.0 0.002762 304.76849 340.22116 346.0 0.002890 304.61035 340.78604 345.0 0.002899 304.45593 341.36337 329.0 0.003040 304.30548 341.95285 365.0 0.002740 304.15878 342.55310 360.0 0.002778 304.01608 343.16382 359.0 0.002786 303.87753 343.78302 302.0 0.003311 303.74304 344.41046 339.0 0.002950 303.61273 345.04416 336.0 0.002976 303.48676 345.68314 359.0 0.002786 303.36520 346.32639 298.0 0.003356 303.24802 346.97586 335.0 0.002985 303.13535 347.62335 354.0 0.002825 303.02731 348.27124 340.0 0.002941 302.92386 348.91736 359.0 0.002786 302.82507 349.56107 354.0 0.002825 302.73108 350.20062 331.0 0.003021 302.64200 350.83505 341.0 0.002933 302.55771 351.46286 381.0 0.002625 302.47839 352.08209 354.0 0.002825 302.40405 352.69196 348.0 0.002874 302.33487 353.29132 337.0 0.002967 302.27069 353.87885 363.0 0.002755 302.21170 354.45328 335.0 0.002985 302.15790 355.01392 363.0 0.002755 302.10931 355.56021 380.0 0.002632 302.06598 356.09167 403.0 0.002481 302.02795 356.60541 379.0 0.002639 301.99533 357.10211 359.0 0.002786 301.96799 357.58093 340.0 0.002941 301.94608 358.04236 339.0 0.002950 301.92957 358.48508 353.0 0.002833 301.91846 358.91019 369.0 0.002710 301.91278 359.31714 335.0 0.002985 301.91257 359.70651 350.0 0.002857 301.91776 360.07846 394.0 0.002538 301.92844 360.43469 365.0 0.002740 301.94455 360.77466 355.0 0.002817 301.96606 361.10074 355.0 0.002817 301.99301 361.41348 361.0 0.002770 302.02536 361.71484 359.0 0.002786 302.06308 362.00592 354.0 0.002825 302.10608 362.28851 337.0 0.002967 302.15442 362.56497 365.0 0.002740 302.20804 362.83716 371.0 0.002695 302.26685 363.10641 343.0 0.002915 302.33078 363.37543 396.0 0.002525 302.39984 363.64575 383.0 0.002611 302.47394 363.91974 373.0 0.002681 302.55289 364.19870 351.0 0.002849 302.63678 364.48465 351.0 0.002849 302.72549 364.77933 409.0 0.002445 302.81888 365.08429 355.0 0.002817 302.91675 365.40051 368.0 0.002717 303.01917 365.72961 384.0 0.002604 303.12592 366.07251 388.0 0.002577 303.23685 366.42975 377.0 0.002653 303.35190 366.80151 369.0 0.002710 303.47092 367.18900 365.0 0.002740 303.59372 367.59167 362.0 0.002762 303.72006 368.00977 376.0 0.002660 303.84995 368.44339 373.0 0.002681 303.98312 368.89145 363.0 0.002755 304.11923 369.35284 364.0 0.002747 304.25836 369.82748 355.0 0.002817 304.40012 370.31332 341.0 0.002933 304.54434 370.80984 327.0 0.003058 304.69064 371.31473 358.0 0.002793 304.83902 371.82645 375.0 0.002667 304.98914 372.34344 389.0 0.002571 305.14066 372.86301 379.0 0.002639 305.29324 373.38385 350.0 0.002857 305.44681 373.90283 367.0 0.002725 305.60092 374.41806 369.0 0.002710 305.75516 374.92798 382.0 0.002618 305.90942 375.42938 371.0 0.002695 306.06326 375.91699 375.0 0.002667 306.21628 376.39612 365.0 0.002740 306.36804 376.86096 387.0 0.002584 306.51837 377.31024 365.0 0.002740 306.66672 377.74203 340.0 0.002941 306.81259 378.15512 376.0 0.002660 306.95575 378.54825 383.0 0.002611 307.09567 378.92175 365.0 0.002740 307.23187 379.27325 395.0 0.002532 307.36374 379.60300 372.0 0.002688 307.49103 379.91095 364.0 0.002747 307.61310 380.19638 413.0 0.002421 307.72931 380.45923 395.0 0.002532 307.83932 380.69965 369.0 0.002710 307.94244 380.91772 392.0 0.002551 308.03809 381.11331 408.0 0.002451 308.12561 381.28674 379.0 0.002639 308.20450 381.43768 377.0 0.002653 308.27402 381.56647 393.0 0.002545 308.33350 381.67322 378.0 0.002646 308.38229 381.75754 383.0 0.002611 308.41965 381.81946 371.0 0.002695 308.44489 381.85886 378.0 0.002646 308.45718 381.87515 391.0 0.002558 308.45581 381.86896 394.0 0.002538 308.43994 381.84021 358.0 0.002793 308.40875 381.78775 389.0 0.002571 308.36148 381.71185 371.0 0.002695 308.29709 381.61227 413.0 0.002421 308.21478 381.48886 394.0 0.002538 308.11371 381.34140 410.0 0.002439 307.99277 381.17001 354.0 0.002825 307.85101 380.97403 385.0 0.002597 307.68750 380.75339 391.0 0.002558 307.50128 380.50818 393.0 0.002545 307.29105 380.23871 347.0 0.002882 307.05588 379.94412 392.0 0.002551 306.79483 379.62607 412.0 0.002427 306.50638 379.28259 367.0 0.002725 306.18948 378.91519 409.0 0.002445 305.84299 378.52347 386.0 0.002591 305.46594 378.10773 382.0 0.002618 305.05649 377.66769 389.0 0.002571 304.61362 377.20319 391.0 0.002558 304.13596 376.71469 371.0 0.002695 303.62259 376.20239 392.0 0.002551 303.07129 375.66513 369.0 0.002710 302.48105 375.10300 365.0 0.002740 301.85083 374.51627 370.0 0.002703 301.17816 373.90356 356.0 0.002809 300.46204 373.26459 343.0 0.002915 299.70074 372.59860 389.0 . . . 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 3 o 2458.992 1022.453 180.00 14.86653 0.40 1 0 1 o 332338.41 324531.97 0.00 11.53154 100.00 1 0 -2 o 90869.47 90621.25 180.00 10.52437 22.77 1 0 4 o 377894.2 376959.3 0.00 8.14838 56.55 0 0 6 o 2426.527 2173.788 180.00 7.43326 0.10 1 0 -5 o 156241.58 163606.08 0.00 7.14546 17.96 1 1 0 o 399616.7 393796.7 180.00 6.89210 42.57 1 1 -3 o 429.949 422.317 0.00 6.25284 0.04 1 1 3 o 991.840 996.835 0.00 6.25284 0.09 2 0 -1 o 84467.45 87456.42 180.00 5.91599 6.62 2 0 2 o 32459.277 33165.766 0.00 5.76577 2.41 1 0 7 o 1272.487 599.275 180.00 5.62087 0.09 2 0 -4 o 136519.42 132619.69 180.00 5.26219 8.41 1 0 -8 o 14152.781 15914.310 180.00 5.05125 0.80 0 0 9 o 1181307.8 1224739.6 180.00 4.95551 21.42 1 1 -6 o 67.448 76.657 0.00 5.05395 0.00 1 1 6 o 90.038 102.584 0.00 5.05395 0.01 2 0 5 o 69214.98 71079.26 180.00 4.96060 3.78 3 -1 1 o 200182.42 201365.42 180.00 4.48902 8.90 2 1 1 o 139751.84 140680.44 180.00 4.48902 6.20 2 0 -7 o 3220.325 2965.597 0.00 4.35592 0.13 2 1 -2 o 76703.92 76198.55 0.00 4.42233 3.31 3 -1 -2 o 37159.39 36935.34 0.00 4.42232 1.60 1 0 10 o 89625.81 87986.97 180.00 4.17790 3.43 3 -1 4 o 363354.6 361008.3 180.00 4.18247 13.97 2 1 4 o 100921.66 100226.63 180.00 4.18247 3.86 1 1 -9 o 5091.940 5017.001 0.00 4.02345 0.18 2 0 8 o 9.287 7.692 0.00 4.07419 0.00 1 1 9 o 48404.22 47756.00 0.00 4.02345 1.73 3 0 0 o 51815.38 45368.82 0.00 3.97915 1.77 2 1 -5 o 203242.02 202366.75 180.00 4.02617 7.24 3 -1 -5 o 28058.234 27922.223 180.00 4.02617 0.99 1 0 -11 o 29682.934 31263.395 0.00 3.83911 0.95 0 0 12 o 104.445 630.564 0.00 3.71663 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6.10 3 1 -4 o 29503.926 30405.742 0.00 3.17389 0.63 2 1 10 o 51667.48 52682.09 0.00 3.17188 1.11 4 -1 -4 o 21396.260 22210.236 0.00 3.17389 0.46 2 2 -6 o 15.163 13.811 180.00 3.12642 0.00 4 -1 5 o 12969.591 12548.864 0.00 3.10394 0.26 3 0 -9 o 1072.034 1038.437 0.00 3.10269 0.02 3 0 9 o 2238.673 2167.410 0.00 3.10269 0.04 2 2 6 o 41.243 37.663 0.00 3.12642 0.00 0 0 15 o 302.720 289.719 0.00 2.97331 0.00 3 1 5 o 37007.09 35721.55 0.00 3.10394 0.76 2 1 -11 o 23095.289 20905.742 180.00 3.01576 0.44 3 -1 -11 o 20636.717 18615.857 180.00 3.01576 0.40 2 0 -13 o 75868.45 73743.36 0.00 2.97440 1.43 4 0 1 o 387538.7 376901.2 0.00 2.97771 7.27 4 0 -2 o 152455.94 154066.48 180.00 2.95799 2.83 3 1 -7 o 723.615 629.903 180.00 2.93787 0.01 4 -1 -7 o 4632.682 4020.105 180.00 2.93787 0.08 4 0 4 o 463208.6 461273.4 0.00 2.88289 8.13 2 0 14 o 70134.26 71382.03 0.00 2.81044 1.18 4 -1 8 o 346.916 348.197 0.00 2.84669 0.01 4 0 -5 o 181263.58 189428.86 0.00 2.83016 3.07 2 2 -9 o 20251.797 21083.996 0.00 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