#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:56:43 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1154 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200041.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_7200041 loop_ _publ_author_name 'Logan, Matthew W.' 'Ayad, Suliman' 'Adamson, Jeremy D.' 'Dilbeck, Tristan' 'Hanson, Kenneth' 'Uribe-Romo, Fernando J.' _publ_section_title ; Systematic variation of the optical bandgap in titanium based isoreticular metal--organic frameworks for photocatalytic reduction of CO2 under blue light ; _journal_issue 23 _journal_name_full 'Journal of Materials Chemistry A' _journal_page_first 11854 _journal_page_last 11863 _journal_paper_doi 10.1039/C7TA00437K _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C3.345 N0.315 O2.019 Ti0.25' _chemical_formula_weight 88.86 _chemical_name_systematic MIL-125-NHCy _space_group_IT_number 139 _space_group_name_Hall '-I 4 2' _space_group_name_H-M_alt 'I 4/m m m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' _audit_creation_date 2017-01-04T17:29 _audit_creation_method 'created in GSAS-II' _audit_update_record ; 2017-01-13 deposited with the CCDC. 2017-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 32 _cell_length_a 18.675(23) _cell_length_b 18.675(23) _cell_length_c 18.147(22) _cell_volume 6329(13) _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 300 _diffrn_radiation_polarisn_ratio -0.0(23) _diffrn_radiation_probe x-ray _diffrn_radiation_type K\a~1,2~ _pd_block_id 2017-01-04T17:29|B1|Uribe-Romo|Miniflex600 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02000 _pd_meas_2theta_range_max 39.98000 _pd_meas_2theta_range_min 3.00000 _pd_phase_name MIL-125-NHCy_I4ommm _pd_proc_2theta_range_inc 0.02000 _pd_proc_2theta_range_max 39.49015 _pd_proc_2theta_range_min 2.51015 _pd_proc_info_datetime 2017-01-04T17:29 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; Background function: "chebyschev" function with 6 terms: 1.69(4)e3, -1.83(10)e3, -9.3(13)e2, 2.0(3)e3, 4.49(13)e3, -4.67(28)e3, ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 2 Coefficients: 0:0:C(2,0) = -0.6(3); ; _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg 4.8(17)e3, -1.0(4)e3, 78(24), 18.6723, 54(21), 0.0732(3), Crystallite size model "isotropic" for MIL-125-NHCy_I4ommm (microns) parameters: Size, G/L mix 7.63703, 1.000, Mustrain model "isotropic" for MIL-125-NHCy_I4ommm (10^6^) parameters: Mustrain, G/L mix 3755(4), 1.000, ; _pd_proc_ls_prof_R_factor 0.03969 _pd_proc_ls_prof_wR_expected 0.01598 _pd_proc_ls_prof_wR_factor 0.05597 _pd_proc_number_of_points 1850 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.563 _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_R_Fsqd_factor 0.12750 _refine_ls_wR_factor_obs 0.05597 _reflns_d_resolution_high 2.282 _reflns_d_resolution_low 13.205 _reflns_limit_h_max 7 _reflns_limit_h_min 7 _reflns_limit_k_max 1 _reflns_limit_k_min 1 _reflns_limit_l_max 4 _reflns_limit_l_min 4 _reflns_number_total 100 _cod_data_source_file c7ta00437k2.cif _cod_data_source_block B1 _cod_original_cell_volume 6329(23) _cod_database_code 7200041 _refine_ls_r_f_factor 0.08331 _gsas_proc_ls_prof_r_b_factor 0.03445 _gsas_proc_ls_prof_wr_b_factor 0.04390 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x,z 3 -x,-y,z 4 y,-x,z 5 -x,y,z 6 -y,-x,z 7 x,-y,z 8 y,x,z 9 -x,-y,-z 10 y,-x,-z 11 x,y,-z 12 -y,x,-z 13 x,-y,-z 14 y,x,-z 15 -x,y,-z 16 -y,-x,-z 17 1/2+x,1/2+y,1/2+z 18 1/2-y,1/2+x,1/2+z 19 1/2-x,1/2-y,1/2+z 20 1/2+y,1/2-x,1/2+z 21 1/2-x,1/2+y,1/2+z 22 1/2-y,1/2-x,1/2+z 23 1/2+x,1/2-y,1/2+z 24 1/2+y,1/2+x,1/2+z 25 1/2-x,1/2-y,1/2-z 26 1/2+y,1/2-x,1/2-z 27 1/2+x,1/2+y,1/2-z 28 1/2-y,1/2+x,1/2-z 29 1/2+x,1/2-y,1/2-z 30 1/2+y,1/2+x,1/2-z 31 1/2-x,1/2+y,1/2-z 32 1/2-y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O1 O 0.22590 0.14420 0.42680 1.000 Uiso 0.96(27) 32 C2 C 0.19291 0.28122 0.28426 0.130 Uiso -2.9(4) 32 N3 N 0.13742 0.31587 0.31910 0.250 Uiso 0.2(4) 32 C4 C 0.30217 0.93329 0.69222 0.130 Uiso 2(3) 32 C5 C 0.58820 0.82561 0.43721 0.130 Uiso -0.30(30) 32 C6 C 0.37916 0.88802 0.85220 0.130 Uiso 4(18) 32 C7 C 0.31342 0.06390 0.86465 0.130 Uiso -0.1(4) 32 C8 C 0.25565 0.01497 0.64698 0.130 Uiso 1.8(19) 32 C9 C 0.33560 0.18912 0.59104 0.130 Uiso 5(14) 32 C10 C 0.45961 0.21891 0.73059 0.130 Uiso 0.2(5) 32 C11 C 0.45836 0.08981 0.85620 0.130 Uiso 1.0(11) 32 C12 C 0.20446 0.47491 0.60749 0.130 Uiso 1.0(14) 32 C13 C 0.26956 0.65830 0.39199 0.130 Uiso 0.2(4) 32 C14 C 0.28560 0.52796 0.40639 0.130 Uiso -0.39(32) 32 C15 C 0.33147 0.60206 0.36784 0.130 Uiso 4(18) 32 C16 C 0.02149 0.51284 0.32630 0.130 Uiso 0.3(4) 32 C17 C 0.16070 0.51362 0.34431 0.130 Uiso 0.6(10) 32 C18 C 0.09583 0.48902 0.36810 0.130 Uiso 0.7(8) 32 C19 C 0.67504 0.47472 0.83938 0.130 Uiso 5(14) 32 C20 C 0.70044 0.44981 0.71681 0.130 Uiso -0.48(29) 32 C21 C 0.64460 0.49812 0.78411 0.130 Uiso -1.24(18) 32 Ti22 Ti 0.20830 0.07400 0.50000 0.500 Uiso 0.01(21) 16 O23 O 0.31110 0.05800 0.50000 0.500 Uiso 0.45(19) 16 C24 C 0.46333 0.06514 0.50000 0.500 Uiso 0.07(23) 16 N25 N 0.42348 0.12294 0.50000 0.130 Uiso -0.32(17) 16 O26 O 0.18190 0.00000 0.42650 0.500 Uiso -0.03(19) 16 O27 O 0.10740 0.10740 0.50000 0.250 Uiso -0.08(24) 8 C28 C 0.35070 0.00000 0.50000 0.250 Uiso -1.6(5) 8 C29 C 0.42650 0.00000 0.50000 0.250 Uiso 2(4) 8 C30 C 0.19400 0.19400 0.40230 0.500 Uiso 0.7(6) 16 C31 C 0.22250 0.22250 0.32090 0.500 Uiso -0.35(19) 16 O32 O 0.034(6) 0.03436 0.273(11) 0.57(17) Uiso 0.253 16 O33 O 0.00000 0.00000 0.4(3) 0.1(3) Uiso 0.253 4 O36 O 0.00000 0.211(8) 0.00000 0.64(9) Uiso 0.253 8 O38 O 0.00000 0.50000 0.25000 0.03(24) Uiso 0.253 4 loop_ _atom_type_symbol _atom_type_number_in_cell C 107.04 N 10.08 O 64.598 Ti 8 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_wavelength_id 1.54050 1.0 1 1.54430 0.5000 2 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 Ti22 O1 C30 135.673 1_555 1_555 1_555 yes C2 C2 N3 119.944 32_555 1_555 1_555 yes C2 C2 C31 123.365 32_555 1_555 1_555 yes N3 C2 C31 116.657 1_555 1_555 1_555 yes C2 N3 C4 124.977 1_555 1_555 12_656 yes C2 N3 C6 139.32 1_555 1_555 21_544 yes C4 N3 C6 91.655 12_656 1_555 21_544 yes N3 C4 C8 129.475 10_566 1_555 7_565 yes N3 C4 C10 119.768 10_566 1_555 28_556 yes C8 C4 C10 98.112 7_565 1_555 28_556 yes C7 C5 C9 87.572 24_554 1_555 9_666 yes C7 C5 C12 37.066 24_554 1_555 16_666 yes C9 C5 C12 117.931 9_666 1_555 16_666 yes C7 C5 N25 139.651 24_554 1_555 3_665 yes C9 C5 N25 120.027 9_666 1_555 3_665 yes C12 C5 N25 121.414 16_666 1_555 3_665 yes N3 C6 C7 114.614 21_555 1_555 7_565 yes N3 C6 C11 117.199 21_555 1_555 7_565 yes C7 C6 C11 127.144 7_565 1_555 7_565 yes C5 C7 C6 79.662 24_445 1_555 7_565 yes C5 C7 C12 78.718 24_445 1_555 25_556 yes C6 C7 C12 143.983 7_565 1_555 25_556 yes C5 C7 C17 120.535 24_445 1_555 21_545 yes C6 C7 C17 95.549 7_565 1_555 21_545 yes C12 C7 C17 71.659 25_556 1_555 21_545 yes C4 C8 C8 128.951 7_565 1_555 7_555 yes C4 C8 C19 112.871 7_565 1_555 29_456 yes C8 C8 C19 97.193 7_555 1_555 29_456 yes C5 C9 C13 99.963 9_666 1_555 12_656 yes C4 C10 C10 108.665 26_456 1_555 5_655 yes C4 C10 C20 111.18 26_456 1_555 4_565 yes C10 C10 C20 96.836 5_655 1_555 4_565 yes C6 C11 C11 164.135 7_565 1_555 5_655 yes C5 C12 C7 64.215 16_666 1_555 25_556 yes C5 C12 C12 140.067 16_666 1_555 7_565 yes C7 C12 C12 140.105 25_556 1_555 7_565 yes C5 C12 C14 104.298 16_666 1_555 13_566 yes C7 C12 C14 114.168 25_556 1_555 13_566 yes C12 C12 C14 91.998 7_565 1_555 13_566 yes C5 C12 C17 120.864 16_666 1_555 11_556 yes C7 C12 C17 81.68 25_556 1_555 11_556 yes C12 C12 C17 58.872 7_565 1_555 11_556 yes C14 C12 C17 134.16 13_566 1_555 11_556 yes C5 C12 C17 105.614 16_666 1_555 13_566 yes C7 C12 C17 60.834 25_556 1_555 13_566 yes C12 C12 C17 79.855 7_565 1_555 13_566 yes C14 C12 C17 141.863 13_566 1_555 13_566 yes C17 C12 C17 20.983 11_556 1_555 13_566 yes C12 C14 C14 88.002 13_566 1_555 7_565 yes C16 C16 C16 30.858 3_565 1_555 5_555 yes C16 C16 O38 71.343 3_565 1_555 1_555 yes C16 C16 O38 74.061 5_555 1_555 1_555 yes C7 C17 C12 88.57 21_554 1_555 11_556 yes C7 C17 C12 47.507 21_554 1_555 13_566 yes C12 C17 C12 41.273 11_556 1_555 13_566 yes C7 C17 C17 147.07 21_554 1_555 7_565 yes C12 C17 C17 58.872 11_556 1_555 7_565 yes C12 C17 C17 100.145 13_566 1_555 7_565 yes C7 C17 C18 124.145 21_554 1_555 1_555 yes C12 C17 C18 98.439 11_556 1_555 1_555 yes C12 C17 C18 115.341 13_566 1_555 1_555 yes C17 C17 C18 70.343 7_565 1_555 1_555 yes C7 C17 C18 109.155 21_554 1_555 7_565 yes C12 C17 C18 108.69 11_556 1_555 7_565 yes C12 C17 C18 113.455 13_566 1_555 7_565 yes C17 C17 C18 87.805 7_565 1_555 7_565 yes C18 C17 C18 17.462 1_555 1_555 7_565 yes C17 C18 C17 21.853 1_555 1_555 7_565 yes C8 C19 C19 82.807 29_556 1_555 7_565 yes C8 C19 C21 122.544 29_556 1_555 1_555 yes C19 C19 C21 69.241 7_565 1_555 1_555 yes C8 C19 C21 121.306 29_556 1_555 7_565 yes C19 C19 C21 66.253 7_565 1_555 7_565 yes C21 C19 C21 2.988 1_555 1_555 7_565 yes C19 C21 C19 44.506 1_555 1_555 7_565 yes O1 Ti22 O1 89.009 1_555 1_555 11_556 yes O1 Ti22 O23 86.274 1_555 1_555 1_555 yes O1 Ti22 O23 86.274 11_556 1_555 1_555 yes O1 Ti22 O26 93.08 1_555 1_555 1_555 yes O1 Ti22 O26 175.386 11_556 1_555 1_555 yes O23 Ti22 O26 97.961 1_555 1_555 1_555 yes O1 Ti22 O26 175.386 1_555 1_555 11_556 yes O1 Ti22 O26 93.08 11_556 1_555 11_556 yes O23 Ti22 O26 97.961 1_555 1_555 11_556 yes O26 Ti22 O26 84.545 1_555 1_555 11_556 yes O1 Ti22 O27 86.977 1_555 1_555 1_555 yes O1 Ti22 O27 86.977 11_556 1_555 1_555 yes O23 Ti22 O27 170.531 1_555 1_555 1_555 yes O26 Ti22 O27 89.024 1_555 1_555 1_555 yes O26 Ti22 O27 89.024 11_556 1_555 1_555 yes Ti22 O23 C28 133.17 1_555 1_555 1_555 yes C24 C24 N25 124.584 5_655 1_555 1_555 yes C24 C24 C29 119.484 5_655 1_555 1_555 yes N25 C24 C29 115.932 1_555 1_555 1_555 yes C5 N25 C5 98.301 3_665 1_555 9_666 yes C5 N25 C24 127.396 3_665 1_555 1_555 yes C5 N25 C24 127.396 9_666 1_555 1_555 yes Ti22 O26 Ti22 88.362 1_555 1_555 7_555 yes Ti22 O27 Ti22 126.631 1_555 1_555 8_555 yes O23 C28 O23 111.353 1_555 1_555 7_555 yes O23 C28 C29 124.324 1_555 1_555 1_555 yes O23 C28 C29 124.324 7_555 1_555 1_555 yes C24 C29 C24 121.033 1_555 1_555 7_555 yes C24 C29 C28 119.484 1_555 1_555 1_555 yes C24 C29 C28 119.484 7_555 1_555 1_555 yes O1 C30 O1 129.961 1_555 1_555 8_555 yes C2 C31 C2 113.253 1_555 1_555 8_555 yes O32 O32 O32 90 2_555 1_555 4_555 yes C16 O38 C16 37.313 1_555 1_555 3_565 yes C16 O38 C16 31.878 1_555 1_555 5_555 yes C16 O38 C16 18.887 3_565 1_555 5_555 yes C16 O38 C16 18.887 1_555 1_555 7_565 yes C16 O38 C16 31.878 3_565 1_555 7_565 yes C16 O38 C16 37.313 5_555 1_555 7_565 yes C16 O38 C16 153.853 1_555 1_555 26_455 yes C16 O38 C16 153.853 3_565 1_555 26_455 yes C16 O38 C16 171.034 5_555 1_555 26_455 yes C16 O38 C16 143.857 7_565 1_555 26_455 yes C16 O38 C16 153.853 1_555 1_555 28_555 yes C16 O38 C16 153.853 3_565 1_555 28_555 yes C16 O38 C16 143.857 5_555 1_555 28_555 yes C16 O38 C16 171.034 7_565 1_555 28_555 yes C16 O38 C16 37.313 26_455 1_555 28_555 yes C16 O38 C16 143.857 1_555 1_555 30_455 yes C16 O38 C16 171.034 3_565 1_555 30_455 yes C16 O38 C16 153.853 5_555 1_555 30_455 yes C16 O38 C16 153.853 7_565 1_555 30_455 yes C16 O38 C16 31.878 26_455 1_555 30_455 yes C16 O38 C16 18.887 28_555 1_555 30_455 yes C16 O38 C16 171.034 1_555 1_555 32_555 yes C16 O38 C16 143.857 3_565 1_555 32_555 yes C16 O38 C16 153.853 5_555 1_555 32_555 yes C16 O38 C16 153.853 7_565 1_555 32_555 yes C16 O38 C16 18.887 26_455 1_555 32_555 yes C16 O38 C16 31.878 28_555 1_555 32_555 yes C16 O38 C16 37.313 30_455 1_555 32_555 yes 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 O1 Ti22 1.89505 1_555 1_555 yes O1 C30 1.19058 1_555 1_555 yes C2 C2 1.41878 1_555 32_555 yes C2 N3 1.37561 1_555 1_555 yes C2 C31 1.39641 1_555 1_555 yes N3 C2 1.37561 1_555 1_555 yes N3 C4 1.36065 1_555 12_656 yes N3 C6 1.50736 1_555 21_544 yes C4 N3 1.36065 1_555 10_566 yes C4 C8 1.53699 1_555 7_565 yes C4 C10 1.53582 1_555 28_556 yes C5 C6 1.89134 1_555 18_654 yes C5 C7 1.41124 1_555 24_554 yes C5 C9 1.53736 1_555 9_666 yes C5 C12 1.537 1_555 16_666 yes C5 N25 1.50636 1_555 3_665 yes C6 N3 1.50736 1_555 21_555 yes C6 C5 1.89134 1_555 20_465 yes C6 C7 1.53767 1_555 7_565 yes C6 C11 1.53761 1_555 7_565 yes C7 C5 1.41124 1_555 24_445 yes C7 C6 1.53767 1_555 7_565 yes C7 C10 1.88266 1_555 32_556 yes C7 C12 0.94466 1_555 25_556 yes C7 C12 1.76887 1_555 31_546 yes C7 C17 1.57022 1_555 19_555 yes C7 C17 1.1187 1_555 21_545 yes C8 C4 1.53699 1_555 7_565 yes C8 C8 0.55912 1_555 7_555 yes C8 C19 1.70071 1_555 27_446 yes C8 C19 1.53769 1_555 29_456 yes C9 C5 1.53736 1_555 9_666 yes C9 C13 1.53767 1_555 12_656 yes C10 C4 1.53582 1_555 26_456 yes C10 C7 1.88266 1_555 32_556 yes C10 C10 1.50855 1_555 5_655 yes C10 C17 1.81083 1_555 12_656 yes C10 C20 1.53767 1_555 4_565 yes C11 C6 1.53761 1_555 7_565 yes C11 C11 1.55524 1_555 5_655 yes C11 C16 1.58181 1_555 21_545 yes C11 C18 1.79943 1_555 19_555 yes C12 C5 1.537 1_555 16_666 yes C12 C7 0.94466 1_555 25_556 yes C12 C7 1.76887 1_555 31_556 yes C12 C12 0.9371 1_555 7_565 yes C12 C14 1.82784 1_555 11_556 yes C12 C14 1.537 1_555 13_566 yes C12 C17 1.39839 1_555 11_556 yes C12 C17 1.21606 1_555 13_566 yes C13 C9 1.53767 1_555 10_566 yes C13 C15 1.62229 1_555 1_555 yes C14 C12 1.82784 1_555 11_556 yes C14 C12 1.537 1_555 13_566 yes C14 C14 1.0443 1_555 7_565 yes C14 C15 1.77147 1_555 1_555 yes C14 O36 1.779(5) 1_555 18_555 yes C15 C13 1.62229 1_555 1_555 yes C15 C14 1.77147 1_555 1_555 yes C15 C15 1.75548 1_555 6_665 yes C16 C11 1.58181 1_555 21_554 yes C16 C16 0.935 1_555 3_565 yes C16 C16 0.80264 1_555 5_555 yes C16 C18 1.64335 1_555 1_555 yes C16 C18 1.58238 1_555 7_565 yes C16 O38 1.46141 1_555 1_555 yes C17 C7 1.57022 1_555 19_554 yes C17 C7 1.1187 1_555 21_554 yes C17 C10 1.81083 1_555 10_566 yes C17 C12 1.39839 1_555 11_556 yes C17 C12 1.21606 1_555 13_566 yes C17 C17 0.5087 1_555 7_565 yes C17 C18 1.36565 1_555 1_555 yes C17 C18 1.28701 1_555 7_565 yes C18 C11 1.79943 1_555 19_554 yes C18 C16 1.64335 1_555 1_555 yes C18 C16 1.58238 1_555 7_565 yes C18 C17 1.36565 1_555 1_555 yes C18 C17 1.28701 1_555 7_565 yes C19 C8 1.70071 1_555 27_556 yes C19 C8 1.53769 1_555 29_556 yes C19 C19 0.9442 1_555 7_565 yes C19 C21 1.23292 1_555 1_555 yes C19 C21 1.25952 1_555 7_565 yes C19 O26 1.65492 1_555 17_555 yes C20 C10 1.53767 1_555 2_655 yes C20 C20 1.87458 1_555 7_565 yes C20 C21 1.84199 1_555 1_555 yes C20 C21 1.87738 1_555 7_565 yes C21 C19 1.23292 1_555 1_555 yes C21 C19 1.25952 1_555 7_565 yes C21 C20 1.84199 1_555 1_555 yes C21 C20 1.87738 1_555 7_565 yes Ti22 O1 1.89505 1_555 1_555 yes Ti22 O1 1.89505 1_555 11_556 yes Ti22 Ti22 2.76387 1_555 7_555 yes Ti22 O23 1.94288 1_555 1_555 yes Ti22 O26 1.98289 1_555 1_555 yes Ti22 O26 1.98289 1_555 11_556 yes Ti22 O27 1.98484 1_555 1_555 yes O23 Ti22 1.94288 1_555 1_555 yes O23 C28 1.31152 1_555 1_555 yes C24 C24 1.36961 1_555 5_655 yes C24 N25 1.31108 1_555 1_555 yes C24 C29 1.39745 1_555 1_555 yes N25 C5 1.50636 1_555 3_665 yes N25 C5 1.50636 1_555 9_666 yes N25 C24 1.31108 1_555 1_555 yes O26 C19 1.65492 1_555 17_444 yes O26 C19 1.65492 1_555 23_454 yes O26 Ti22 1.98289 1_555 1_555 yes O26 Ti22 1.98289 1_555 7_555 yes O27 Ti22 1.98484 1_555 1_555 yes O27 Ti22 1.98484 1_555 8_555 yes C28 O23 1.31152 1_555 1_555 yes C28 O23 1.31152 1_555 7_555 yes C28 C29 1.41555 1_555 1_555 yes C29 C24 1.39745 1_555 1_555 yes C29 C24 1.39745 1_555 7_555 yes C29 C28 1.41555 1_555 1_555 yes C30 O1 1.19058 1_555 1_555 yes C30 O1 1.19058 1_555 8_555 yes C30 C31 1.65788 1_555 1_555 yes C31 C2 1.39641 1_555 1_555 yes C31 C2 1.39641 1_555 8_555 yes C31 C30 1.65788 1_555 1_555 yes O32 O32 1.28(11) 1_555 2_555 yes O32 O32 1.81(16) 1_555 3_555 yes O32 O32 1.28(11) 1_555 4_555 yes O36 C14 1.779(5) 1_555 20_454 yes O36 C14 1.779(5) 1_555 22_554 yes O36 C14 1.779(5) 1_555 26_455 yes O36 C14 1.779(5) 1_555 32_555 yes O38 C16 1.46141 1_555 1_555 yes O38 C16 1.46141 1_555 3_565 yes O38 C16 1.46141 1_555 5_555 yes O38 C16 1.46141 1_555 7_565 yes O38 C16 1.46141 1_555 26_455 yes O38 C16 1.46141 1_555 28_555 yes O38 C16 1.46141 1_555 30_455 yes O38 C16 1.46141 1_555 32_555 yes loop_ _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 10598 0 0 0 10540 0 0 0 10686 0 0 0 10634 0 0 0 10832 0 0 0 10828 0 0 0 10938 0 0 0 11124 0 0 0 11196 0 0 0 11096 0 0 0 11248 0 0 0 11167 0 0 0 11000 0 0 0 11093 0 0 0 11065 0 0 0 10840 0 0 0 10999 0 0 0 11112 0 0 0 11096 0 0 0 10870 0 0 0 10708 0 0 0 10978 0 0 0 11234 0 0 0 10954 0 0 0 10520 0 0 0 10348 0 0 0 10263 0 0 0 10084 0 0 0 10494 0 0 0 10425 0 0 0 10258 0 0 0 10449 0 0 0 10053 0 0 0 9820 0 0 0 10086 0 0 0 10223 0 0 0 10063 0 0 0 10179 0 0 0 10169 0 0 0 10293 0 0 0 10165 0 0 0 10044 0 0 0 10040 0 0 0 9712 0 0 0 9879 0 0 0 9953 0 0 0 9840 0 0 0 9733 0 0 0 9835 0 0 0 9589 0 0 0 9615 9866.95888 9716.87311 0.000104004 9962 9830.18279 9677.84926 0.000100381 9733 9793.62277 9638.98965 0.000102743 9722 9757.27998 9600.29377 0.000102859 9518 9721.15555 9561.76112 0.000105064 9586 9685.25079 9523.39117 0.000104319 9231 9649.56705 9485.18342 0.000108331 9353 9614.10571 9447.13735 0.000106918 9578 9578.86832 9409.25245 0.000104406 9550 9543.85642 9371.52821 0.000104712 9198 9509.07174 9333.96412 0.000108719 9150 9474.51604 9296.55969 0.00010929 9181 9440.1912 9259.31439 0.000108921 9318 9406.09921 9222.22772 0.000107319 9017 9372.24217 9185.29919 0.000110902 8680 9338.62233 9148.52828 0.000115207 8679 9305.24201 9111.9145 0.000115221 9353 9272.1037 9075.45734 0.000106918 9314 9239.21004 9039.1563 0.000107365 8875 9206.56383 9003.01089 0.000112676 9073 9174.16799 8967.0206 0.000110217 8761 9142.02561 8931.18494 0.000114142 8940 9110.14003 8895.50341 0.000111857 8980 9078.5147 8859.97552 0.000111359 8898 9047.15332 8824.60076 0.000112385 8672 9016.05979 8789.37866 0.000115314 8807 8985.23822 8754.30871 0.000113546 8855 8954.69303 8719.39042 0.000112931 8673 8924.42893 8684.62331 0.0001153 8614 8894.45071 8650.00689 0.00011609 8536 8864.76356 8615.54066 0.000117151 8491 8835.37321 8581.22414 0.000117772 8451 8806.28542 8547.05684 0.000118329 8759 8777.50651 8513.03828 0.000114168 8642 8749.04307 8479.16797 0.000115714 8518 8720.90227 8445.44544 0.000117398 8387 8693.09164 8411.87019 0.000119232 8729 8665.61917 8378.44174 0.000114561 8736 8638.4935 8345.15962 0.000114469 8457 8611.72367 8312.02335 0.000118245 8329 8585.31957 8279.03244 0.000120062 8414 8559.29183 8246.18643 0.00011885 8325 8533.65128 8213.48483 0.00012012 8276 8508.41005 8180.92716 0.000120831 8468 8483.58107 8148.51296 0.000118092 8410 8459.17818 8116.24175 0.000118906 8232 8435.21622 8084.11306 0.000121477 8452 8411.71117 8052.12641 0.000118315 8226 8388.68036 8020.28134 0.000121566 8279 8366.1425 7988.57738 0.000120788 8250 8344.11764 7957.01405 0.000121212 8213 8322.6276 7925.59089 0.000121758 8692 8301.69629 7894.30744 0.000115048 8466 8281.34955 7863.16322 0.00011812 8282 8261.61533 7832.15777 0.000120744 8289 8242.52438 7801.29064 0.000120642 8490 8224.11035 7770.56135 0.000117786 8160 8206.41033 7739.96944 0.000122549 8414 8189.46461 7709.51446 0.00011885 8241 8173.31828 7679.19594 0.000121344 8464 8158.02101 7649.01342 0.000118147 8428 8143.62828 7618.96645 0.000118652 8328 8130.20238 7589.05457 0.000120077 8431 8117.81334 7559.27733 0.00011861 8690 8106.54138 7529.63426 0.000115075 8498 8096.47833 7500.12492 0.000117675 8365 8089.65672 7470.74885 0.000119546 8700 8083.33075 7441.5056 0.000114943 8633 8077.6454 7412.39472 0.000115835 8670 8073.73191 7383.41575 0.00011534 8376 8071.80702 7354.56825 0.000119389 8465 8072.1331 7325.85178 0.000118133 8465 8075.02611 7297.26587 0.000118133 8715 8080.86469 7268.8101 0.000114745 8805 8090.0969 7240.484 0.000113572 8631 8103.24551 7212.28714 0.000115861 8711 8120.90977 7184.21908 0.000114797 8801 8143.76231 7156.27936 0.000113623 8749 8172.54191 7128.46755 0.000114299 8952 8217.97054 7100.78321 0.000111707 8920 8266.05313 7073.2259 0.000112108 9071 8317.57944 7045.79518 0.000110241 9188 8378.19355 7018.49061 0.000108838 9106 8448.45095 6991.31176 0.000109818 8986 8528.54764 6964.25818 0.000111284 9160 8618.07395 6937.32945 0.00010917 9380 8715.75635 6910.52513 0.00010661 9246 8819.36453 6883.84478 0.000108155 9354 8926.07452 6857.28798 0.000106906 9644 9033.48327 6830.85429 0.000103691 9531 9141.01725 6804.54328 0.000104921 9585 9250.93942 6778.35453 0.00010433 9593 9368.18387 6752.2876 0.000104243 9557 9499.02713 6726.34207 0.000104635 9798 9649.34144 6700.51752 0.000102062 10002 9823.04011 6674.8135 0.00009998 10287 10021.00164 6649.22961 0.00009721 10322 10240.21853 6623.76541 0.00009688 10563 10473.3522 6598.42049 0.00009467 10378 10709.31809 6573.19442 0.000096358 10838 10935.85948 6548.08678 0.000092268 11224 11144.02716 6523.09715 0.000089095 11369 11332.87043 6498.22512 0.000087958 11504 11511.17054 6473.47026 0.000086926 11678 11694.86336 6448.83215 0.000085631 11757 11901.69393 6424.31038 0.000085056 11575 12145.92684 6399.90454 0.000086393 12371 12434.69909 6375.61421 0.000080834 12603 12766.00603 6351.43898 0.000079346 12886 13128.09726 6327.37843 0.000077604 13236 13501.03043 6303.43215 0.000075552 13052 13861.78979 6279.59973 0.000076617 13555 14192.98422 6255.88077 0.000073774 13593 14491.58745 6232.27485 0.000073567 14141 14772.17093 6208.78156 0.000070716 14861 15061.97403 6185.4005 0.00006729 15426 15390.74632 6162.13126 0.000064826 15224 15780.73307 6138.97344 0.000065686 15502 16239.98185 6115.92663 0.000064508 16273 16759.57095 6092.99042 0.000061451 16783 17315.12819 6070.16442 0.000059584 17211 17874.01787 6047.44823 0.000058102 17592 18408.34304 6024.84144 0.000056844 18310 18909.15015 6002.34365 0.000054615 18902 19393.34582 5979.95446 0.000052904 19332 19897.60194 5957.67348 0.000051728 19978 20462.88796 5935.50031 0.000050055 20591 21117.92204 5913.43456 0.000048565 21729 21868.3953 5891.47582 0.000046021 23080 22695.40386 5869.6237 0.000043328 23491 23563.97732 5847.87781 0.000042569 24506 24440.92749 5826.23776 0.000040806 25651 25314.91937 5804.70316 0.000038985 26723 26206.39142 5783.2736 0.000037421 27818 27159.01331 5761.94872 0.000035948 28764 28217.22488 5740.7281 0.000034766 30337 29403.60233 5719.61138 0.000032963 31957 30708.78989 5698.59815 0.000031292 32772 32099.35303 5677.68804 0.000030514 34108 33539.55687 5656.88066 0.000029319 35164 35012.26673 5636.17562 0.000028438 37186 36522.82633 5615.57253 0.000026892 38831 38079.97865 5595.07103 0.000025753 39788 39668.73522 5574.67072 0.000025133 42442 41236.30133 5554.37122 0.000023562 43150 42699.96072 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0.000132066 7748 8006.16849 3651.96899 0.000129066 8386 8254.83336 3641.85154 0.000119246 8599 8489.21994 3631.79229 0.000116293 8846 8713.96468 3621.79098 0.000113045 8847 8941.39646 3611.84733 0.000113033 9225 9186.81422 3601.96107 0.000108401 9588 9462.58737 3592.13194 0.000104297 9802 9773.65426 3582.35966 0.00010202 10194 10115.57512 3572.64397 0.000098097 10582 10474.95699 3562.9846 0.0000945 11028 10831.81604 3553.38127 0.000090678 11090 11164.12305 3543.83374 0.000090171 11127 11454.8989 3534.34172 0.000089871 11839 11699.97348 3524.90495 0.000084467 11811 11911.69963 3515.52318 0.000084667 12068 12114.79205 3506.19613 0.000082864 12028 12335.54278 3496.92355 0.000083139 12572 12589.85025 3487.70517 0.000079542 12965 12875.38031 3478.54074 0.000077131 13212 13170.63002 3469.42998 0.000075689 13423 13441.03574 3460.37265 0.000074499 13397 13649.25806 3451.36849 0.000074644 13478 13763.80097 3442.41723 0.000074195 13487 13760.93745 3433.51861 0.000074145 13746 13621.46245 3424.6724 0.000072748 13406 13329.69092 3415.87831 0.000074593 13172 12879.68609 3407.13611 0.000075919 12527 12284.37492 3398.44554 0.000079828 11677 11578.26393 3389.80634 0.000085638 10882 10809.82791 3381.21826 0.000091895 10301 10028.6076 3372.68105 0.000097078 9683 9274.78424 3364.19446 0.000103274 8702 8574.98414 3355.75824 0.000114916 8044 7943.19508 3347.37213 0.000124316 7383 7383.99105 3339.03589 0.000135446 6899 6895.90465 3330.74927 0.000144949 6377 6474.03993 3322.51203 0.000156814 5980 6111.82577 3314.3239 0.000167224 5648 5802.09635 3306.18466 0.000177054 5579 5537.73552 3298.09405 0.000179244 5211 5312.0434 3290.05183 0.000191902 5168 5118.95047 3282.05776 0.000193498 5033 4953.10037 3274.11158 0.000198689 4729 4809.88504 3266.21307 0.000211461 4666 4685.41837 3258.36197 0.000214316 4554 4576.47819 3250.55805 0.000219587 4605 4480.43053 3242.80106 0.000217155 4456 4395.14359 3235.09077 0.000224417 4221 4318.90416 3227.42694 0.000236911 4355 4250.33765 3219.80933 0.000229621 4193 4188.81238 3212.23769 0.000238493 4142 4132.4982 3204.7118 0.000241429 4111 4084.44967 3197.23142 0.00024325 4195 4037.47878 3189.79631 0.000238379 3998 3995.91435 3182.40624 0.000250125 4061 3956.28005 3175.06098 0.000246245 3864 3919.75373 3167.76028 0.000258799 4051 3886.04017 3160.50392 0.000246853 3908 3854.8874 3153.29167 0.000255885 3941 3826.07985 3146.1233 0.000253743 4035 3799.43324 3138.99857 0.000247831 3902 3774.78975 3131.91725 0.000256279 3921 3752.01568 3124.87913 0.000255037 3849 3730.99785 3117.88395 0.000259808 3657 3711.6425 3110.93151 0.000273448 3795 3693.87312 3104.02158 0.000263505 3819 3677.63025 3097.15392 0.000261849 3782 3662.87028 3090.32831 0.00026441 3772 3650.64475 3083.54453 0.000265111 3720 3638.7941 3076.80235 0.000268817 3749 3628.93454 3070.10155 0.000266738 3497 3620.01713 3063.44191 0.000285959 3739 3612.62382 3056.8232 0.000267451 3655 3606.82505 3050.24521 0.000273598 3763 3602.71751 3043.70771 0.000265745 3741 3600.42746 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4153 3708.64539 1949.99535 0.00024079 3966 3659.81023 1948.34474 0.000252143 3869 3600.72786 1946.69148 0.000258465 3777 3536.97601 1945.03555 0.00026476 3737 3473.75653 1943.37694 0.000267594 3644 3415.37451 1941.71563 0.000274424 3553 3365.02984 1940.05161 0.000281452 3499 3324.83246 1938.38487 0.000285796 3516 3295.92543 1936.71539 0.000284414 3478 3278.63136 1935.04317 0.000287522 3525 3272.58755 1933.36818 0.000283688 3469 3276.87874 1931.69042 0.000288268 3421 3290.20302 1930.00987 0.000292312 3444 3311.09479 1928.32653 0.00029036 3483 3337.94569 1926.64037 0.000287109 3582 3370.2336 1924.9514 0.000279174 3662 3407.03338 1923.2596 0.000273075 3678 3448.42293 1921.56495 0.000271887 3730 3494.21043 1919.86746 0.000268097 3881 3543.99887 1918.1671 0.000257666 3964 3596.58554 1916.46387 0.00025227 3989 3649.56507 1914.75776 0.000250689 4004 3699.15308 1913.04877 0.00024975 4070 3740.36669 1911.33687 0.0002457 4158 3767.71558 1909.62207 0.0002405 4180 3775.58434 1907.90435 0.000239234 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0.000430849 2351 2476.94094 1860.40118 0.000425351 2364 2479.65326 1858.59957 0.000423012 2321 2482.1982 1856.79491 0.000430849 2293 2483.50725 1854.98721 0.00043611 2329 2482.49837 1853.17647 0.000429369 2233 2478.26269 1851.36269 0.000447828 2226 2470.26775 1849.54587 0.000449236 2281 2458.40387 1847.72601 0.000438404 2278 2443.10821 1845.90311 0.000438982 2255 2425.20856 1844.07718 0.000443459 2288 2405.74166 1842.2482 0.000437063 2325 2385.82796 1840.41619 0.000430108 2299 2366.47837 1838.58115 0.000434972 2340 2348.50643 1836.74307 0.00042735 2279 2332.47867 1834.90196 0.000438789 2212 2318.71327 1833.05783 0.00045208 2253 2307.308 1831.21067 0.000443853 2279 2298.18656 1829.36049 0.000438789 2313 2291.15774 1827.50729 0.000432339 2291 2285.97938 1825.65107 0.000436491 2280 2282.41636 1823.79184 0.000438596 2362 2280.27687 1821.92961 0.00042337 2370 2279.42282 1820.06437 0.000421941 2311 2279.71008 1818.19613 0.000432713 2350 2280.96841 1816.32489 0.000425532 2344 2282.90748 1814.45066 0.000426621 2415 2285.05361 1812.57345 0.000414079 2438 2286.75055 1810.69325 0.000410172 2457 2287.18614 1808.81008 0.000407 2466 2285.50066 1806.92394 0.000405515 2487 2280.93917 1805.03484 0.000402091 2446 2273.00765 1803.14277 0.000408831 2454 2261.58072 1801.24776 0.000407498 2422 2246.92467 1799.3498 0.000412882 2373 2229.63411 1797.4489 0.000421408 2351 2210.5093 1795.54507 0.000425351 2318 2190.41763 1793.63831 0.000431406 2308 2170.1756 1791.72864 0.000433276 2262 2150.47188 1789.81605 0.000442087 2234 2131.83649 1787.90056 0.000447628 2185 2114.64883 1785.98218 0.000457666 2132 2099.13775 1784.06092 0.000469043 2074 2085.4455 1782.13677 0.00048216 2115 2073.63482 1780.20976 0.000472813 2081 2063.70695 1778.27988 0.000480538 1972 2055.63532 1776.34715 0.000507099 1982 2049.36565 1774.41159 0.000504541 1960 2044.8278 1772.47318 0.000510204 1946 2042.25758 1770.53196 0.000513875 1946 2040.9358 1768.58792 0.000513875 1927 2041.08242 1766.64108 0.000518941 1888 2042.59576 1764.69144 0.000529661 1909 2045.52487 1762.73902 0.000523834 1957 2049.43713 1760.78383 0.000510986 1956 2054.10899 1758.82588 0.000511247 1960 2059.96416 1756.86517 0.000510204 1955 2066.48633 1754.90173 0.000511509 1920 2072.16221 1752.93556 0.000520833 1944 2080.21801 1750.96667 0.000514403 1937 2088.03506 1748.99508 0.000516262 1892 2097.2514 1747.02079 0.000528541 1954 2106.92987 1745.04382 0.000511771 1964 2116.95079 1743.06419 0.000509165 1934 2127.16254 1741.0819 0.000517063 1903 2137.41245 1739.09696 0.000525486 1901 2147.55433 1737.1094 0.000526039 1996 2157.5401 1735.11922 0.000501002 1989 2167.41902 1733.12643 0.000502765 1963 2177.32686 1731.13106 0.000509424 1979 2187.47587 1729.13311 0.000505306 1991 2198.08488 1727.13259 0.00050226 2011 2209.32974 1725.12953 0.000497265 2035 2221.31015 1723.12393 0.0004914 2040 2234.0433 1721.11581 0.000490196 2047 2247.48687 1719.10519 0.00048852 2064 2261.56318 1717.09207 0.000484496 2105 2276.20909 1715.07648 0.000475059 2098 2291.18883 1713.05842 0.000476644 2077 2305.6844 1711.03792 0.000481464 2154 2320.14019 1709.01499 0.000464253 2179 2333.88203 1706.98965 0.000458926 2178 2345.61262 1704.96191 0.000459137 2210 2354.20372 1702.93178 0.000452489 2221 2358.46912 1700.89928 0.000450248 2218 2357.39922 1698.86444 0.000450857 2240 2350.37613 1696.82726 0.000446429 2241 2337.31705 1694.78776 0.000446229 2231 2318.79857 1692.74596 0.000448229 2227 2295.58717 1690.70188 0.000449035 2234 2269.04143 1688.65553 0.000447628 2219 2240.53777 1686.60693 0.000450653 2136 2211.44305 1684.55609 0.000468165 2077 2182.80755 1682.50305 0.000481464 2043 2155.59667 1680.4478 0.000489476 2020 2130.49656 1678.39038 0.00049505 2083 2107.99069 1676.33079 0.000480077 2052 2088.40169 1674.26907 0.000487329 2016 2071.93472 1672.20521 0.000496032 2006 2058.71478 1670.13925 0.000498504 1996 2048.81624 1668.07121 0.000501002 1985 2042.28419 1666.00109 0.000503778 1929 2039.14922 1663.92893 0.000518403 1957 2039.43649 1661.85474 0.000510986 2006 2043.17072 1659.77853 0.000498504 2034 2050.37662 1657.70033 0.000491642 2083 2061.07666 1655.62017 0.000480077 2088 2075.45721 1653.53804 0.000478927 2072 2093.16508 1651.45399 0.000482625 2117 2114.3789 1649.36802 0.000472367 2178 2138.90136 1647.28017 0.000459137 2233 2166.68865 1645.19044 0.000447828 2304 2197.28701 1643.09885 0.000434028 2357 2230.7708 1641.00544 0.000424268 2386 2265.87813 1638.91022 0.000419111 2423 2302.40839 1636.81321 0.000412712 2439 2339.74732 1634.71443 0.000410004 2461 2377.46912 1632.6139 0.000406339 2568 2414.64217 1630.51165 0.000389408 2688 2450.87107 1628.40769 0.000372024 2705 2485.50875 1626.30205 0.000369686 2670 2517.72844 1624.19475 0.000374532 2712 2546.4296 1622.08581 0.000368732 2727 2570.20724 1619.97525 0.000366703 2722 2587.43074 1617.86309 0.000367377 2773 2596.44573 1615.74937 0.00036062 2735 2595.864 1613.63409 0.000365631 2650 2584.85808 1611.51729 0.000377358 2632 2563.38939 1609.39898 0.000379939 2567 2532.16552 1607.27918 0.00038956 2494 2492.66223 1605.15793 0.000400962 2435 2446.80105 1603.03524 0.000410678 2339 2396.70512 1600.91114 0.000427533 2318 2344.39939 1598.78564 0.000431406 2253 2291.69379 1596.65878 0.000443853 2166 2240.03947 1594.53058 0.000461681 2122 2190.68375 1592.40105 0.000471254 2041 2144.03662 1590.27023 0.000489956 2008 2100.82674 1588.13814 0.000498008 1990 2061.0823 1586.00479 0.000502513 1936 2025.1185 1583.87023 0.000516529 1923 1992.63011 1581.73446 0.000520021 1900 1963.68866 1579.59751 0.000526316 1853 1938.05075 1577.45942 0.000539665 1856 1915.52571 1575.3202 0.000538793 1844 1895.93262 1573.17987 0.000542299 1834 1879.06239 1571.03847 0.000545256 1825 1864.71121 1568.89602 0.000547945 1819 1852.68612 1566.75253 0.000549753 1810 1842.80874 1564.60805 0.000552486 1823 1834.91751 1562.46258 0.000548546 1847 1826.77085 1560.31617 0.000541419 1790 1822.44853 1558.16882 0.000558659 1782 1818.67809 1556.02058 0.000561167 1814 1817.46402 1553.87146 0.000551268 1830 1817.65986 1551.72149 0.000546448 1838 1819.18323 1549.5707 0.00054407 1851 1821.96002 1547.4191 0.000540249 1887 1825.9261 1545.26674 0.000529942 1943 1831.02975 1543.11362 0.000514668 1955 1837.23328 1540.95979 0.000511509 1952 1844.51118 1538.80527 0.000512295 1911 1852.84358 1536.65007 0.000523286 1957 1862.20543 1534.49424 0.000510986 2029 1872.55436 1532.33779 0.000492854 1990 1883.82179 1530.18075 0.000502513 1992 1895.912 1528.02316 0.000502008 2071 1908.78222 1525.86502 0.000482859 2057 1922.2294 1523.70639 0.000486145 2083 1936.14893 1521.54727 0.000480077 2049 1950.54652 1519.38769 0.000488043 1994 1965.4615 1517.2277 0.000501505 2003 1980.87596 1515.0673 0.000499251 1992 1996.79334 1512.90653 0.000502008 1983 2013.18453 1510.74542 0.000504286 1996 2029.87868 1508.58399 0.000501002 1968 2046.54468 1506.42227 0.00050813 1936 2062.67563 1504.2603 0.000516529 1952 2077.61228 1502.09808 0.000512295 1847 2090.61252 1499.93567 0.000541419 1812 2101.02235 1497.77307 0.000551876 1886 2108.163 1495.61033 0.000530223 1921 2111.81692 1493.44747 0.000520562 1871 2112.06012 1491.28451 0.000534474 1829 2109.36603 1489.12149 0.000546747 1875 2104.43318 1486.95843 0.000533333 1888 2098.27422 1484.79536 0.000529661 1863 2091.9801 1482.63231 0.000536769 1779 2086.71973 1480.46932 0.000562114 1820 2083.35306 1478.3064 0.000549451 1859 2082.83319 1476.14358 0.000537924 1882 2085.87943 1473.9809 0.00053135 1903 2093.08718 1471.81838 0.000525486 1881 2104.78236 1469.65606 0.000531632 1874 2121.25578 1467.49396 0.000533618 1864 2142.61304 1465.33211 0.000536481 1876 2168.80374 1463.17053 0.000533049 1895 2199.59994 1461.00927 0.000527704 1924 2234.56194 1458.84834 0.000519751 1995 2272.99986 1456.68778 0.000501253 2019 2313.89351 1454.52762 0.000495295 2005 2355.89525 1452.36788 0.000498753 2109 2397.28702 1450.2086 0.000474158 2128 2436.03249 1448.0498 0.000469925 2160 2469.88111 1445.89151 0.000462963 2214 2496.5941 1443.73377 0.000451671 2230 2514.19378 1441.5766 0.00044843 2194 2521.24176 1439.42004 0.000455789 2235 2517.05129 1437.26411 0.000447427 2318 2501.78268 1435.10884 0.000431406 2344 2476.40003 1432.95426 0.000426621 2314 2442.50897 1430.8004 0.000432152 2324 2402.12131 1428.6473 0.000430293 2292 2357.40487 1426.49498 0.0004363 2303 2310.46448 1424.34347 0.000434216 2275 2263.18557 1422.1928 0.00043956 2208 2217.14819 1420.043 0.000452899 2199 2173.60282 1417.89411 0.000454752 2199 2133.48905 1415.74615 0.000454752 2144 2097.47729 1413.59915 0.000466418 2065 2066.01742 1411.45314 0.000484262 2054 2039.38373 1409.30816 0.000486855 2009 2017.71213 1407.16423 0.00049776 1940 2001.02824 1405.02138 0.000515464 1953 1989.25267 1402.87965 0.000512033 1952 1982.54301 1400.73907 0.000512295 1965 1980.18007 1398.59966 0.000508906 1979 1982.15864 1396.46145 0.000505306 1963 1988.24343 1394.32448 0.000509424 1872 1998.27748 1392.18878 0.000534188 1945 2011.7112 1390.05438 0.000514139 1949 2026.95022 1387.9213 0.000513084 1915 2046.42076 1385.78959 0.000522193 1969 2068.24115 1383.65926 0.000507872 1984 2091.10633 1381.53036 0.000504032 1962 2115.5913 1379.4029 0.000509684 1964 2139.95477 1377.27693 0.000509165 1905 2162.90749 1375.15247 0.000524934 1946 2182.97801 1373.02955 0.000513875 1968 2198.60698 1370.90821 0.00050813 2052 2208.30982 1368.78847 0.000487329 2038 2210.86425 1366.67037 0.000490677 2010 2205.48305 1364.55393 0.000497512 1918 2190.96867 1362.4392 0.000521376 1934 2169.57447 1360.32619 0.000517063 1958 2140.69703 1358.21494 0.000510725 1929 2106.51198 1356.10548 0.000518403 1940 2067.95847 1353.99785 0.000515464 1892 2026.50141 1351.89207 0.000528541 1837 1983.51528 1349.78817 0.000544366 1814 1940.1944 1347.68618 0.000551268 1783 1897.5084 1345.58615 0.000560852 1771 1856.19732 1343.48808 0.000564653 1748 1816.79029 1341.39203 0.000572082 1714 1779.71932 1339.29802 0.000583431 1667 1745.02767 1337.20607 0.00059988 1596 1712.89249 1335.11623 0.000626566 1613 1683.32636 1333.02852 0.000619963 1586 1656.28121 1330.94297 0.000630517 1519 1631.70713 1328.85962 0.000658328 1500 1609.40144 1326.77849 0.000666667 1505 1589.26521 1324.69962 0.000664452 1489 1571.14797 1322.62303 0.000671592 1425 1554.89469 1320.54877 0.000701754 1488 1540.35124 1318.47685 0.000672043 1470 1527.36842 1316.40732 0.000680272 1440 1515.80556 1314.34019 0.000694444 1471 1505.53236 1312.27551 0.00067981 1442 1496.43169 1310.21331 0.000693481 1464 1488.40034 1308.1536 0.00068306 1408 1481.35007 1306.09644 0.000710227 1426 1475.20769 1304.04184 0.000701262 1391 1469.91559 1301.98984 0.000718907 1386 1465.43145 1299.94047 0.000721501 1426 1461.72703 1297.89376 0.000701262 1372 1458.78926 1295.84974 0.000728863 1360 1456.61809 1293.80844 0.000735294 1426 1455.22531 1291.7699 0.000701262 1434 1454.63577 1289.73413 0.00069735 1369 1454.88391 1287.70119 0.00073046 1393 1456.08047 1285.67109 0.000717875 1444 1458.2553 1283.64386 0.000692521 1440 1461.31065 1281.61955 0.000694444 1435 1465.4194 1279.59817 0.000696864 1455 1470.67891 1277.57976 0.000687285 1424 1477.14138 1275.56435 0.000702247 1460 1484.78826 1273.55198 0.000684932 1455 1493.86719 1271.54266 0.000687285 1447 1504.13508 1269.53644 0.000691085 1512 1515.75218 1267.53334 0.000661376 1482 1528.71224 1265.53339 0.000674764 1527 1542.97388 1263.53663 0.000654879 1513 1558.52041 1261.54308 0.000660939 1585 1575.18501 1259.55278 0.000630915 1576 1592.57991 1257.56575 0.000634518 1686 1610.52274 1255.58203 0.00059312 1676 1628.61824 1253.60165 0.000596659 1664 1646.43574 1251.62464 0.000600962 1686 1663.27767 1249.65102 0.00059312 1740 1677.93271 1247.68083 0.000574713 1768 1691.03043 1245.7141 0.000565611 1779 1700.88397 1243.75086 0.000562114 1726 1707.59304 1241.79114 0.000579374 1808 1710.40642 1239.83497 0.000553097 1864 1709.08205 1237.88238 0.000536481 1819 1703.62595 1235.9334 0.000549753 1798 1694.20932 1233.98806 0.000556174 1785 1681.27679 1232.04639 0.000560224 1782 1665.40912 1230.10842 0.000561167 1776 1647.28545 1228.17418 0.000563063 1716 1627.61797 1226.2437 0.000582751 1685 1607.09589 1224.31701 0.000593472 1680 1586.34308 1222.39414 0.000595238 1675 1565.89174 1220.47512 0.000597015 1619 1546.17236 1218.55998 0.000617665 1591 1527.51498 1216.64875 0.000628536 1529 1510.15807 1214.74146 0.000654022 1509 1494.26107 1212.83813 0.000662691 1460 1479.9173 1210.9388 0.000684932 1487 1467.17303 1209.04351 0.000672495 1471 1456.07885 1207.15226 0.00067981 1418 1446.44889 1205.26511 0.000705219 1363 1438.274 1203.38207 0.000733676 1410 1431.43814 1201.50317 0.00070922 1412 1425.83332 1199.62845 0.000708215 1384 1421.19796 1197.75793 0.000722543 1372 1417.36256 1195.89164 0.000728863 1392 1414.09312 1194.02962 0.000718391 1446 1411.14147 1192.17188 0.000691563 1380 1408.25988 1190.31847 0.000724638 1357 1405.2194 1188.4694 0.00073692 1366 1401.82866 1186.62471 0.000732064 1373 1397.94962 1184.78442 0.000728332 1379 1393.50605 1182.94857 0.000725163 1368 1387.7773 1181.11718 0.000730994 1391 1382.2221 1179.29028 0.000718907 1410 1375.84441 1177.4679 0.00070922 1379 1369.55514 1175.65006 0.000725163 1316 1362.90878 1173.83681 0.000759878 1387 1356.09739 1172.02815 0.000720981 1354 1349.19996 1170.22413 0.000738552 1262 1342.42023 1168.42477 0.000792393 1259 1335.52369 1166.6301 0.000794281 1312 1328.69271 1164.84014 0.000762195 1280 1321.96379 1163.05493 0.00078125 1309 1315.42155 1161.27449 0.000763942 1341 1309.01083 1159.49885 0.000745712 1330 1302.82076 1157.72804 0.00075188 1320 1296.8935 1155.96207 0.000757576 1291 1291.26925 1154.201 0.000774593 1298 1285.98311 1152.44483 0.000770416 1272 1281.06363 1150.69359 0.000786164 1253 1276.53154 1148.94732 0.000798085 1305 1272.43225 1147.20604 0.000766284 1286 1268.70462 1145.46978 0.000777605 1263 1265.37964 1143.73856 0.000791766 1303 1262.44959 1142.01241 0.00076746 1297 1259.90265 1140.29136 0.00077101 1197 1257.74078 1138.57544 0.000835422 1274 1255.91532 1136.86466 0.000784929 1280 1254.42825 1135.15906 0.00078125 1275 1253.27462 1133.45867 0.000784314 1270 1252.437 1131.7635 0.000787402 1353 1251.92475 1130.0736 0.000739098 1329 1251.75025 1128.38897 0.000752445 1246 1251.9377 1126.70965 0.000802568 1232 1252.52529 1125.03567 0.000811688 1259 1253.55262 1123.36704 0.000794281 1256 1255.07739 1121.7038 0.000796178 1242 1257.16254 1120.04597 0.000805153 1257 1259.87703 1118.39358 0.000795545 1263 1263.37246 1116.74664 0.000791766 1282 1267.56624 1115.1052 0.000780031 1312 1272.62241 1113.46926 0.000762195 1288 1278.49843 1111.83886 0.000776398 1253 1285.49059 1110.21403 0.000798085 1289 1293.63044 1108.59478 0.000775795 1348 1302.85026 1106.98114 0.00074184 1299 1313.33899 1105.37313 0.000769823 1316 1325.10752 1103.77079 0.000759878 1424 1338.19706 1102.17413 0.000702247 1325 1352.63233 1100.58318 0.000754717 1364 1368.4171 1098.99796 0.000733138 1371 1385.52891 1097.4185 0.000729395 1382 1403.91243 1095.84482 0.000723589 1440 1423.47276 1094.27694 0.000694444 1389 1444.05668 1092.71489 0.000719942 1398 1465.46478 1091.15869 0.000715308 1412 1487.37641 1089.60837 0.000708215 1482 1509.41776 1088.06395 0.000674764 1498 1531.10153 1086.52544 0.000667557 1502 1551.83163 1084.99288 0.000665779 1474 1571.08269 1083.46629 0.000678426 1546 1587.86296 1081.94569 0.000646831 1518 1601.58786 1080.4311 0.000658762 1537 1611.62291 1078.92255 0.000650618 1566 1617.46819 1077.42005 0.00063857 1538 1618.89185 1075.92363 0.000650195 1494 1615.70754 1074.43332 0.000669344 1509 1608.15708 1072.94913 0.000662691 1597 1596.63144 1071.47108 0.000626174 1571 1581.68449 1069.9992 0.000636537 1546 1563.97278 1068.53352 0.000646831 1518 1544.19348 1067.07404 0.000658762 1487 1523.03102 1065.62079 0.000672495 1550 1501.11663 1064.1738 0.000645161 1490 1478.87904 1062.73308 0.000671141 1476 1457.03011 1061.29866 0.000677507 1450 1435.75592 1059.87055 0.000689655 1452 1415.47019 1058.44878 0.000688705 1421 1396.32531 1057.03337 0.00070373 1484 1378.47298 1055.62433 0.000673854 1395 1362.01248 1054.2217 0.000716846 1379 1347.00105 1052.82548 0.000725163 1380 1333.46279 1051.43569 0.000724638 1427 1321.39721 1050.05237 0.000700771 1334 1310.78584 1048.67552 0.000749625 1376 1301.59793 1047.30517 0.000726744 1364 1293.79443 1045.94133 0.000733138 1435 1287.33027 1044.58403 0.000696864 1346 1282.15523 1043.23329 0.000742942 1420 1278.21401 1041.88912 0.000704225 1432 1275.47149 1040.55153 0.000698324 1364 1273.80525 1039.22056 0.000733138 1442 1273.16318 1037.89622 0.000693481 1385 1273.45683 1036.57853 0.000722022 1338 1274.60157 1035.2675 0.000747384 1400 1276.46567 1033.96315 0.000714286 1447 1278.95386 1032.6655 0.000691085 1364 1281.96039 1031.37458 0.000733138 1441 1285.38946 1030.09039 0.000693963 1469 1289.16206 1028.81295 0.000680735 1393 1293.22192 1027.54228 0.000717875 1484 1297.53655 1026.2784 0.000673854 1455 1302.09664 1025.02132 0.000687285 1394 1306.90985 1023.77107 0.00071736 1448 1311.99519 1022.52765 0.000690608 1422 1317.36124 1021.29109 0.000703235 1373 1323.0131 1020.06139 0.000728332 1404 1328.93183 1018.83859 0.000712251 1386 1335.07358 1017.62268 0.000721501 1266 1341.37078 1016.41369 0.000789889 1316 1347.72273 1015.21163 0.000759878 1320 1354.05894 1014.01652 0.000757576 1297 1360.28739 1012.82838 0.00077101 1368 1366.3526 1011.64721 0.000730994 1262 1372.26332 1010.47304 0.000792393 1352 1378.07325 1009.30587 0.000739645 1312 1383.90647 1008.14573 0.000762195 1346 1389.94893 1006.99262 0.000742942 1246 1396.38099 1005.84656 0.000802568 1273 1403.58707 1004.70756 0.000785546 1266 1411.79918 1003.57565 0.000789889 1326 1421.28077 1002.45082 0.000754148 1313 1432.34949 1001.3331 0.000761615 1297 1445.22023 1000.2225 0.00077101 1367 1460.09049 999.11902 0.000731529 1378 1477.10803 998.0227 0.000725689 1407 1496.3661 996.93352 0.000710732 1449 1517.88832 995.85152 0.000690131 1402 1541.6815 994.77669 0.000713267 1374 1567.5337 993.70906 0.000727802 1482 1595.28278 992.64864 0.000674764 1465 1624.63515 991.59542 0.000682594 1538 1655.20206 990.54944 0.000650195 1629 1686.52899 989.5107 0.000613874 1689 1718.01213 988.4792 0.000592066 1590 1749.05424 987.45497 0.000628931 1631 1779.00028 986.43801 0.000613121 1684 1807.18283 985.42832 0.000593824 1703 1832.9518 984.42594 0.000587199 1792 1855.67928 983.43085 0.000558036 1820 1874.79909 982.44307 0.000549451 1804 1889.80521 981.46262 0.000554324 1788 1900.05866 980.4895 0.000559284 1821 1905.66717 979.52372 0.000549149 1881 1906.21948 978.56529 0.000531632 1829 1901.57677 977.61421 0.000546747 1964 1892.09928 976.6705 0.000509165 1898 1878.01616 975.73417 0.00052687 1953 1859.84426 974.80522 0.000512033 1929 1838.25468 973.88367 0.000518403 1827 1814.03083 972.96951 0.000547345 1801 1788.01909 972.06276 0.000555247 1840 1761.11961 971.16342 0.000543478 1782 1734.06872 970.27151 0.000561167 1717 1707.65751 969.38702 0.000582411 1638 1682.53515 968.50997 0.000610501 1661 1659.23735 967.64036 0.000602047 1672 1638.20458 966.7782 0.000598086 1585 1619.69772 965.92349 0.000630915 1535 1603.93781 965.07624 0.000651466 1578 1591.02935 964.23646 0.000633714 1528 1580.99283 963.40415 0.00065445 1494 1573.77461 962.57931 0.000669344 1515 1569.3801 961.76196 0.000660066 1500 1567.37655 960.95209 0.000666667 1542 1567.64678 960.14971 0.000648508 1481 1569.88689 959.35483 0.000675219 1560 1573.72883 958.56744 0.000641026 1525 1578.80536 957.78756 0.000655738 1469 1584.48234 957.01518 0.000680735 1429 1590.26949 956.25032 0.00069979 1437 1595.56817 955.49296 0.000695894 1434 1599.76466 954.74313 0.00069735 1448 1602.26499 954.00081 0.000690608 1417 1602.53443 953.26601 0.000705716 1430 1600.13747 952.53873 0.000699301 1448 1594.77069 951.81898 0.000690608 1373 1586.28519 951.10676 0.000728332 1363 1574.69413 950.40206 0.000733676 1420 1560.16524 949.7049 0.000704225 1352 1543.00005 949.01526 0.000739645 1349 1523.60325 948.33316 0.00074129 1354 1502.44703 947.65859 0.000738552 1324 1480.03512 946.99155 0.000755287 1317 1456.87023 946.33204 0.000759301 1292 1433.41754 945.68007 0.000773994 1262 1410.12921 945.03563 0.000792393 1255 1387.36889 944.39872 0.000796813 1236 1365.44545 943.76934 0.000809061 1243 1344.62423 943.14748 0.000804505 1280 1325.0992 942.53316 0.00078125 1278 1307.02047 941.92636 0.000782473 1243 1290.49567 941.32709 0.000804505 1184 1275.5967 940.73534 0.000844595 1152 1262.36557 940.15111 0.000868056 1184 1250.46304 939.57439 0.000844595 1210 1240.60069 939.00519 0.000826446 1191 1232.3997 938.4435 0.000839631 1214 1225.64645 937.88932 0.000823723 1202 1220.64929 937.34264 0.000831947 1223 1217.16792 936.80346 0.000817661 1182 1215.12862 936.27178 0.000846024 1184 1214.44469 935.74759 0.000844595 1246 1215.01512 935.23088 0.000802568 1210 1216.72286 934.72166 0.000826446 1183 1219.4328 934.21991 0.000845309 1248 1222.9897 933.72564 0.000801282 1214 1227.21775 933.23882 0.000823723 1208 1231.92095 932.75947 0.000827815 1258 1236.88682 932.28757 0.000794913 1272 1241.89319 931.82312 0.000786164 1289 1246.71874 931.3661 0.000775795 1262 1251.15628 930.91652 0.000792393 1227 1255.02755 930.47437 0.000814996 1279 1258.19701 930.03963 0.000781861 1321 1260.58208 929.61229 0.000757002 1295 1262.15823 929.19236 0.000772201 1276 1262.95749 928.77983 0.000783699 1261 1263.06108 928.37467 0.000793021 1262 1262.58719 927.97689 0.000792393 1320 1261.67555 927.58648 0.000757576 1281 1260.47134 927.20342 0.00078064 1293 1259.11006 926.82771 0.000773395 1335 1257.70483 926.45934 0.000749064 1291 1256.33775 926.09829 0.000774593 1248 1255.05528 925.74455 0.000801282 1220 1253.86835 925.39812 0.000819672 1231 1252.75613 925.05898 0.000812348 1279 1251.67303 924.72712 0.000781861 1259 1250.55714 924.40254 0.000794281 1220 1249.33902 924.0852 0.000819672 1223 1247.9488 923.77512 0.000817661 1248 1246.32089 923.47226 0.000801282 1241 1244.39603 923.17663 0.000805802 1260 1242.12079 922.8882 0.000793651 1285 1239.4464 922.60696 0.00077821 1251 1236.32723 922.3329 0.000799361 1282 1232.72135 922.066 0.000780031 1288 1228.59274 921.80625 0.000776398 1259 1223.91567 921.55364 0.000794281 1272 1218.68025 921.30815 0.000786164 1269 1212.89743 921.06976 0.000788022 1284 1206.60263 920.83846 0.000778816 1279 1199.85655 920.61424 0.000781861 1318 1192.74326 920.39707 0.000758725 1326 1185.36556 920.18694 0.000754148 1212 1177.83873 919.98384 0.000825083 1271 1170.28351 919.78774 0.000786782 1299 1162.81938 919.59863 0.000769823 1331 1155.55895 919.41649 0.000751315 1293 1148.56095 919.2413 0.000773395 1321 1142.00123 919.07305 0.000757002 1304 1135.91289 918.91171 0.000766871 1347 1130.33927 918.75727 0.00074239 1329 1125.37924 918.60971 0.000752445 1348 1121.0598 918.469 0.00074184 1389 1117.42514 918.33514 0.000719942 1351 1114.51693 918.20809 0.000740192 1375 1112.37567 918.08784 0.000727273 1328 1111.04153 917.97436 0.000753012 1309 1110.55454 917.86764 0.000763942 1376 1110.95451 917.76766 0.000726744 1363 1112.28056 917.67439 0.000733676 1326 1114.57046 917.5878 0.000754148 1287 1117.85994 917.50788 0.000777001 1267 1122.18192 917.43461 0.000789266 1239 1127.56559 917.36796 0.000807103 1279 1134.03556 917.30791 0.000781861 1285 1141.61078 917.25443 0.00077821 1288 1150.30326 917.20751 0.000776398 1291 1160.11664 917.16711 0.000774593 1290 1171.04426 917.13321 0.000775194 1282 1182.93163 917.10578 0.000780031 1283 1196.01525 917.08481 0.000779423 1299 1210.1057 917.07026 0.000769823 1331 1225.05873 917.06211 0.000751315 1325 1240.90546 917.06034 0.000754717 1322 1257.44015 917.06491 0.00075643 1386 1274.48604 917.0758 0.000721501 1426 1291.82224 917.09298 0.000701262 1403 1309.18003 917.11643 0.000712758 1413 1326.24189 917.14611 0.000707714 1436 1342.645 917.182 0.000696379 1496 1357.99066 917.22407 0.000668449 1509 1371.86062 917.27229 0.000662691 1559 1383.83997 917.32663 0.000641437 1607 1393.54515 917.38706 0.000622278 1599 1400.65372 917.45355 0.000625391 1610 1404.93125 917.52607 0.000621118 1535 1406.25163 917.6046 0.000651466 1577 1404.60707 917.68909 0.000634115 1571 1400.10708 917.77951 0.000636537 1554 1392.96692 917.87585 0.000643501 1569 1383.48767 917.97806 0.000637349 1504 1372.03183 918.08611 0.000664894 1507 1358.99693 918.19996 0.00066357 1495 1344.79084 918.31959 0.000668896 1465 1329.81069 918.44497 0.000682594 1435 1314.42685 918.57605 0.000696864 1415 1298.9722 918.7128 0.000706714 1349 1283.73658 918.8552 0.00074129 1278 1268.96525 919.0032 0.000782473 1324 1254.86029 919.15676 0.000755287 1287 1241.58375 919.31586 0.000777001 1237 1229.26165 919.48046 0.000808407 1238 1217.68761 919.65051 0.000807754 1219 1207.49701 919.826 0.000820345 1164 1198.49863 920.00686 0.000859107 1162 1190.52926 920.19308 0.000860585 1158 1183.87631 920.38461 0.000863558 1173 1178.40924 920.58141 0.000852515 1172 1174.08208 920.78345 0.000853242 1145 1170.85183 920.99069 0.000873362 1163 1168.66195 921.20308 0.000859845 1169 1167.44246 921.42059 0.000855432 1191 1167.10998 921.64317 0.000839631 1129 1167.56782 921.8708 0.00088574 1122 1168.70609 922.10342 0.000891266 1171 1170.4027 922.34099 0.000853971 1178 1172.52524 922.58348 0.000848896 1112 1174.93434 922.83084 0.000899281 1083 1177.48804 923.08303 0.000923361 1110 1180.05154 923.34 0.000900901 1191 1182.50044 923.60172 0.000839631 1164 1184.73193 923.86815 0.000859107 1154 1186.67299 924.13922 0.000866551 1151 1188.28406 924.41492 0.00086881 1135 1189.56369 924.69518 0.000881057 1162 1190.54814 924.97996 0.000860585 1158 1191.30862 925.26922 0.000863558 1125 1191.94601 925.56292 0.000888889 1113 1192.58401 925.861 0.000898473 1121 1193.36167 926.16342 0.000892061 1121 1194.40404 926.47014 0.000892061 1143 1195.90298 926.7811 0.000874891 1148 1197.98049 927.09626 0.00087108 1204 1200.77222 927.41557 0.000830565 1198 1204.3919 927.73898 0.000834725 1159 1208.97328 928.06645 0.000862813 1184 1214.60397 928.39793 0.000844595 1185 1221.36862 928.73335 0.000843882 1228 1229.33781 929.07269 0.000814332 1248 1238.56762 929.41588 0.000801282 1204 1249.09897 929.76287 0.000830565 1262 1260.95647 930.11362 0.000792393 1307 1274.1467 930.46807 0.000765111 1353 1288.65603 930.82617 0.000739098 1370 1304.44777 931.18786 0.000729927 1416 1321.45907 931.55311 0.000706215 1451 1339.34693 931.92184 0.00068918 1459 1358.48913 932.29401 0.000685401 1492 1378.47427 932.66957 0.000670241 1538 1399.10748 933.04846 0.000650195 1609 1420.03501 933.43063 0.000621504 1593 1441.24872 933.81601 0.000627746 1665 1462.34257 934.20456 0.000600601 1709 1483.02393 934.59622 0.000585138 1774 1503.00026 934.99093 0.000563698 1796 1521.99166 935.38864 0.000556793 1801 1539.74179 935.78929 0.000555247 1843 1556.02626 936.19282 0.000542594 1851 1570.65686 936.59918 0.000540249 1893 1583.48265 937.0083 0.000528262 1894 1594.38777 937.42012 0.000527983 1836 1603.28778 937.8346 0.000544662 1849 1610.12599 938.25166 0.000540833 1884 1614.86976 938.67125 0.000530786 1844 1617.50829 939.09331 0.000542299 1833 1618.0508 939.51777 0.000545554 1852 1616.52591 939.94458 0.000539957 1805 1612.9814 940.37367 0.000554017 1782 1607.48445 940.80499 0.000561167 1777 1600.1224 941.23846 0.000562746 1825 1591.0033 941.67403 0.000547945 1873 1580.25651 942.11164 0.000533903 1818 1568.03221 942.55121 0.000550055 1787 1554.49921 942.99268 0.000559597 1782 1539.84193 943.436 0.000561167 1711 1524.25578 943.88109 0.000584454 1733 1507.94192 944.32789 0.000577034 1751 1491.10204 944.77634 0.000571102 1710 1473.93391 945.22636 0.000584795 1705 1456.62757 945.67789 0.00058651 1699 1439.36298 946.13086 0.000588582 1671 1422.3084 946.58521 0.000598444 1659 1405.61971 947.04087 0.000602773 1624 1389.44009 947.49777 0.000615764 1572 1373.9 947.95583 0.000636132 1543 1359.117 948.415 0.000648088 1576 1345.19539 948.8752 0.000634518 1597 1332.22584 949.33635 0.000626174 1560 1320.28473 949.7984 0.000641026 1543 1309.43341 950.26126 0.000648088 1506 1299.71773 950.72488 0.000664011 1457 1291.16755 951.18916 0.000686342 1494 1283.79654 951.65405 0.000669344 1473 1277.60214 952.11947 0.000678887 1445 1272.5656 952.58534 0.000692042 1422 1268.65231 953.05159 0.000703235 1350 1265.81207 953.51816 0.000740741 1315 1263.9796 953.98495 0.000760456 1340 1263.07547 954.4519 0.000746269 1350 1263.00743 954.91894 0.000740741 1330 1263.67265 955.38598 0.00075188 1330 1264.96097 955.85295 0.00075188 1313 1266.75923 956.31977 0.000761615 1311 1268.95671 956.78637 0.000762777 1316 1271.45115 957.25266 0.000759878 1283 1274.15485 957.71857 0.000779423 1259 1276.9999 958.18403 0.000794281 1276 1279.94217 958.64894 0.000783699 1290 1282.96293 959.11323 0.000775194 1242 1286.06831 959.57683 0.000805153 1256 1289.28663 960.03964 0.000796178 1286 1292.66357 960.50159 0.000777605 1274 1296.25621 960.9626 0.000784929 1274 1300.1262 961.42259 0.000784929 1249 1304.33272 961.88147 0.000800641 1209 1308.92591 962.33915 0.00082713 1269 1313.94054 962.79557 0.000788022 1278 1319.39111 963.25062 0.000782473 1252 1325.26769 963.70423 0.000798722 1246 1331.53298 964.15632 0.000802568 1240 1338.12083 964.60679 0.000806452 1260 1344.93577 965.05557 0.000793651 1262 1351.85458 965.50256 0.000792393 1268 1358.69106 965.94768 0.000788644 1313 1365.35355 966.39084 0.000761615 1298 1371.62253 966.83196 0.000770416 1282 1377.29257 967.27094 0.000780031 1321 1382.21994 967.7077 0.000757002 1301 1386.11074 968.14214 0.00076864 1302 1389.034 968.57419 0.000768049 1324 1390.76959 969.00374 0.000755287 1318 1391.18931 969.43071 0.000758725 1317 1390.36793 969.855 0.000759301 1332 1388.26366 970.27654 0.000750751 1333 1384.93117 970.69521 0.000750188 1325 1380.464 971.11093 0.000754717 1335 1374.98824 971.52362 0.000749064 1346 1368.65428 971.93316 0.000742942 1310 1361.62801 972.33948 0.000763359 1261 1354.08178 972.74247 0.000793021 1280 1346.18581 973.14204 0.00078125 1296 1338.10134 973.5381 0.000771605 1252 1329.97496 973.93054 0.000798722 1228 1321.93513 974.31928 0.000814332 1207 1314.09056 974.70422 0.0008285 1225 1306.53031 975.08525 0.000816327 1238 1299.32562 975.46228 0.000807754 1224 1292.53254 975.83522 0.000816993 1210 1286.19512 976.20396 0.000826446 1182 1280.34889 976.5684 0.000846024 1212 1275.02354 976.92844 0.000825083 1229 1270.2451 977.28399 0.00081367 1218 1266.03716 977.63495 0.000821018 1197 1262.42131 977.9812 0.000835422 1173 1259.41654 978.32265 0.000852515 1159 1257.03858 978.6592 0.000862813 1179 1255.29841 978.99074 0.000848176 1188 1254.20092 979.31718 0.000841751 1176 1253.7433 979.6384 0.00085034 1189 1253.91379 979.9543 0.000841043 1181 1254.69027 980.26478 0.00084674 1152 1256.03909 980.56973 0.000868056 1176 1257.91417 980.86904 0.00085034 1201 1260.22225 981.16262 0.000832639 1203 1262.95876 981.45034 0.000831255 1201 1266.00378 981.73212 0.000832639 1205 1269.24281 982.00782 0.000829876 1192 1272.60315 982.27736 0.000838926 1183 1275.95537 982.54062 0.000845309 1227 1279.18674 982.79748 0.000814996 1280 1282.19017 983.04784 0.00078125 1302 1284.87088 983.2916 0.000768049 1301 1287.15272 983.52863 0.00076864 1261 1288.98345 983.75882 0.000793021 1199 1290.33827 983.98207 0.000834028 1200 1291.22114 984.19826 0.000833333 1235 1291.66367 984.40728 0.000809717 1242 1291.72201 984.60901 0.000805153 1248 1291.46246 984.80335 0.000801282 1243 1290.99268 984.99016 0.000804505 1261 1290.39901 985.16935 0.000793021 1237 1289.77252 985.34079 0.000808407 1198 1289.21212 985.50437 0.000834725 1178 1288.79122 985.65996 0.000848896 1203 1288.57219 985.80746 0.000831255 1214 1288.59836 985.94675 0.000823723 1214 1288.89203 986.0777 0.000823723 1200 1289.45312 986.2002 0.000833333 1159 1290.25887 986.31412 0.000862813 1157 1291.2641 986.41936 0.000864304 1150 1292.40228 986.51578 0.000869565 1144 1293.58704 986.60327 0.000874126 1141 1294.71494 986.6817 0.000876424 1161 1295.66873 986.75095 0.000861326 1164 1296.32205 986.8109 0.000859107 1162 1296.54492 986.86142 0.000860585 1135 1296.21054 986.9024 0.000881057 1129 1295.2024 986.93371 0.00088574 1188 1293.4215 986.95521 0.000841751 1217 1290.79285 986.96679 0.000821693 1193 1287.27052 986.96833 0.000838223 1201 1282.84037 986.95968 0.000832639 1193 1277.52089 986.94074 0.000838223 1116 1271.36115 986.91136 0.000896057 1117 1264.43375 986.87142 0.000895255 1134 1256.84294 986.8208 0.000881834 1106 1248.69839 986.75935 0.000904159 1082 1240.12202 986.68696 0.000924214 1098 1231.23699 986.60349 0.000910747 1101 1222.16906 986.50881 0.000908265 1056 1213.03208 986.40279 0.00094697 1105 1203.93161 986.28529 0.000904977 1074 1194.96128 986.15619 0.000931099 1052 1186.20178 986.01536 0.00095057 1040 1177.72083 985.86264 0.000961538 1007 1169.57357 985.69792 0.000993049 977 1161.80349 985.52106 0.001023541 989 1154.44347 985.33192 0.001011122 962 1147.51694 985.13036 0.001039501 984 1141.03887 984.91626 0.00101626 1004 1135.01687 984.68946 0.000996016 1006 1129.45186 984.44984 0.000994036 999 1124.33888 984.19726 0.001001001 988 1119.66761 983.93157 0.001012146 987 1115.42281 983.65264 0.001013171 962 1111.58466 983.36032 0.001039501 932 1108.12899 983.05448 0.001072961 948 1105.02762 982.73498 0.001054852 945 1102.24851 982.40167 0.001058201 952 1099.75611 982.05441 0.00105042 958 1097.51186 981.69306 0.001043841 962 1095.47476 981.31747 0.001039501 975 1093.6023 980.92751 0.001025641 979 1091.85146 980.52302 0.00102145 970 1090.1773 980.10385 0.001030928 946 1088.54579 979.66988 0.001057082 939 1086.9182 979.22094 0.001064963 940 1085.26249 978.75689 0.00106383 940 1083.55734 978.27759 0.00106383 957 1081.78425 977.78288 0.001044932 946 1079.9336 977.27261 0.001057082 944 1078.00305 976.74665 0.001059322 948 1075.99684 976.20483 0.001054852 953 1073.92492 975.647 0.001049318 937 1071.80174 975.07303 0.001067236 1009 1069.64497 974.48274 0.00099108 1057 1067.47428 973.876 0.000946074 1003 1065.31013 973.25264 0.000997009 986 1063.01263 972.61252 0.001014199 998 1060.92217 971.95548 0.001002004 1056 1058.89586 971.28137 0.00094697 1034 1056.94995 970.59003 0.000967118 1008 1055.01896 969.8813 0.000992063 1030 1053.27586 969.15503 0.000970874 1021 1051.65163 968.41106 0.000979432 1038 1050.1562 967.64924 0.000963391 1053 1048.7985 966.8694 0.000949668 1047 1047.58661 966.07139 0.00095511 1026 1046.52798 965.25504 0.000974659 1060 1045.62415 964.4202 0.000943396 1097 1044.89221 963.56671 0.000911577 1106 1044.33256 962.6944 0.000904159 1053 1043.95032 961.80312 0.000949668 1063 1043.74708 960.89269 0.000940734 1068 1043.73145 959.96296 0.00093633 1055 1043.90278 959.01377 0.000947867 1057 1044.26165 958.04495 0.000946074 1069 1044.80696 957.05633 0.000935454 1069 1045.53572 956.04774 0.000935454 1053 1046.44276 955.01904 0.000949668 1082 1047.52056 953.97003 0.000924214 1079 1048.759 952.90057 0.000926784 1086 1050.14515 951.81047 0.00092081 1059 1051.66301 950.69958 0.000944287 1106 1053.28931 949.56772 0.000904159 1086 1055.00966 948.41472 0.00092081 1063 1056.79394 947.24042 0.000940734 1081 1058.61067 946.04463 0.000925069 1103 1060.43124 944.8272 0.000906618 1077 1062.218 943.58794 0.000928505 1053 1063.93313 942.32668 0.000949668 1081 1065.53754 941.04326 0.000925069 1130 1066.99225 939.73749 0.000884956 1143 1068.26001 938.4092 0.000874891 1102 1069.30724 937.05822 0.000907441 1111 1070.10605 935.68437 0.00090009 1114 1070.63617 934.28747 0.000897666 1184 1070.88655 932.86734 0.000844595 1204 1070.85619 931.42381 0.000830565 1175 1070.5556 929.95671 0.000851064 1178 1070.00512 928.46584 0.000848896 1204 1069.23493 926.95103 0.000830565 1180 1068.28386 925.4121 0.000847458 1144 1067.19693 923.84887 0.000874126 1115 1066.00346 922.26115 0.000896861 1179 1064.79663 920.64877 0.000848176 1145 1063.60895 919.01153 0.000873362 1141 1062.49244 917.34927 0.000876424 1161 1061.48659 915.66178 0.000861326 1092 1060.65807 913.9489 0.000915751 1126 1060.03879 912.21042 0.000888099 1124 1059.66618 910.44617 0.00088968 1132 1059.5726 908.65596 0.000883392 1108 1059.78513 906.8396 0.000902527 1140 1060.32525 904.9969 0.000877193 1129 1061.20865 903.12768 0.00088574 1121 1062.44489 901.23174 0.000892061 1142 1064.03712 899.30889 0.000875657 1106 1065.9817 897.35895 0.000904159 1073 1068.26786 895.38172 0.000931966 1132 1070.87758 893.37701 0.000883392 1161 1073.78546 891.34462 0.000861326 1158 1076.9589 889.28437 0.000863558 1175 1080.31048 887.19606 0.000851064 1168 1083.89122 885.07949 0.000856164 1184 1087.60243 882.93447 0.000844595 1170 1091.38977 880.7608 0.000854701 1208 1095.17213 878.55829 0.000827815 1280 1098.93885 876.32674 0.00078125 1260 1102.60595 874.06594 0.000793651 1239 1106.11287 871.77571 0.000807103 1236 1109.39811 869.45585 0.000809061 1246 1112.39881 867.10614 0.000802568 1298 1115.04983 864.7264 0.000770416 1309 1117.28299 862.31642 0.000763942 1308 1119.02679 859.87599 0.000764526 1325 1120.20638 857.40492 0.000754717 1268 1120.74472 854.90301 0.000788644 1325 1120.5646 852.37004 0.000754717 1334 1119.59165 849.80581 0.000749625 1341 1117.75814 847.21013 0.000745712 1307 1115.00707 844.58277 0.000765111 1265 1111.29641 841.92354 0.000790514 1262 1106.60247 839.23223 0.000792393 1276 1100.9224 836.50863 0.000783699 1268 1094.27528 833.75253 0.000788644 1233 1086.70179 830.96372 0.00081103 1256 1078.2625 828.14199 0.000796178 1288 1069.03505 825.28714 0.000776398 1300 1059.11045 822.39894 0.000769231 1294 1048.58891 819.47719 0.000772798 1214 1037.57556 816.52167 0.000823723 1214 1026.17638 813.53217 0.000823723 1278 1014.49472 810.50849 0.000782473 1275 1002.54095 807.45039 0.000784314 1275 990.5797 804.35767 0.000784314 1316 978.60394 801.2301 0.000759878 1295 966.65973 798.06748 0.000772201 1318 954.81322 794.86959 0.000758725 1260 943.17772 791.6362 0.000793651 1287 931.75088 788.3671 0.000777001 1363 920.55333 785.06207 0.000733676 1325 0 0 0.000754717 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _pd_refln_d_spacing _gsas_i100_meas 1 1 0 14.3113 14.0930 0.0 13.205 0.01 1 0 1 50737.9784 50036.8623 180.0 13.014 100.00 2 0 0 10245.6491 10200.2769 180.0 9.337 4.20 0 0 2 75542.0752 75224.9862 -0.0 9.074 21.70 2 1 1 7341.1687 7779.3122 0.0 7.587 8.59 1 1 2 2620.1276 3015.7633 -180.0 7.478 1.82 2 2 0 2589.7787 4869.9895 180.0 6.603 0.53 2 0 2 1456.7791 2535.8949 180.0 6.507 0.72 3 1 0 3416.1509 3399.5980 180.0 5.905 1.10 3 0 1 21499.3778 21232.4609 -0.0 5.888 7.23 1 0 3 6448.3795 5745.5441 -180.0 5.755 2.83 2 2 2 35654.0000 30483.1474 -180.0 5.339 10.83 3 2 1 180.8434 159.9758 180.0 4.981 0.08 3 1 2 14170.7497 12830.3233 180.0 4.950 7.17 2 1 3 8446.9719 7925.6794 -0.0 4.899 4.81 4 0 0 36012.0418 31612.8988 0.0 4.669 3.51 0 0 4 60526.6908 52563.0669 -0.0 4.537 4.11 3 3 0 1928.1563 2123.2215 180.0 4.402 0.16 4 1 1 1570.3441 1733.6128 180.0 4.394 0.55 3 0 3 153.2513 154.1607 -0.0 4.338 0.03 1 1 4 3092.0046 2840.1574 -0.0 4.291 0.72 4 2 0 276.1796 377.6516 0.0 4.176 0.04 4 0 2 1308.2341 1858.8987 -180.0 4.151 0.22 2 0 4 4725.3708 5913.4031 0.0 4.081 0.95 3 3 2 430.1828 417.5835 180.0 3.960 0.06 3 2 3 6563.5108 6445.9082 -0.0 3.934 2.10 4 2 2 991.3972 981.8218 0.0 3.793 0.26 2 2 4 4350.2922 5344.3430 180.0 3.739 0.68 5 1 0 13831.8002 16971.2070 0.0 3.662 1.56 4 3 1 47.5989 57.6158 -0.0 3.658 0.01 5 0 1 1465.2233 1773.5688 180.0 3.658 0.17 4 1 3 17.2722 19.5309 -0.0 3.626 0.00 3 1 4 429.9335 499.2863 180.0 3.598 0.12 1 0 5 8570.7055 10572.1684 180.0 3.563 1.33 5 2 1 1404.9472 1363.0900 -180.0 3.406 0.27 5 1 2 3859.1509 3667.9345 -0.0 3.396 0.78 2 1 5 923.5361 951.1654 0.0 3.329 0.23 4 4 0 1498.5071 1512.9041 0.0 3.301 0.07 4 0 4 244.8166 231.5568 0.0 3.254 0.03 5 3 0 256.9804 258.7972 0.0 3.203 0.02 4 3 3 5257.8979 5236.8401 -180.0 3.178 0.95 5 0 3 2716.2230 2705.3444 0.0 3.178 0.25 3 3 4 440.9766 412.7377 180.0 3.159 0.04 3 0 5 348.4656 294.7899 0.0 3.135 0.04 6 0 0 55.8190 45.5362 0.0 3.112 0.00 4 4 2 2354.5315 1967.7667 -180.0 3.102 0.19 4 2 4 2079.0443 2082.0563 -0.0 3.072 0.37 6 1 1 2.5332 2.7483 0.0 3.027 0.00 0 0 6 24415.8177 26379.7999 -0.0 3.025 0.64 5 3 2 1228.8233 1318.0091 0.0 3.020 0.18 5 2 3 8698.4967 9180.4592 -180.0 3.009 1.36 3 2 5 470.5732 517.5352 -180.0 2.972 0.08 6 2 0 8873.2174 10229.6928 0.0 2.953 0.59 1 1 6 3848.4535 4461.6917 -180.0 2.948 0.37 6 0 2 2591.0583 3010.1779 -180.0 2.944 0.18 5 4 1 2440.6735 2329.4043 0.0 2.880 0.31 2 0 6 2267.1790 2149.5467 180.0 2.877 0.20 5 1 4 2105.4312 1807.8633 -0.0 2.850 0.30 4 1 5 2760.0102 2107.0667 180.0 2.832 0.43 6 2 2 408.3613 267.0519 -0.0 2.808 0.05 6 3 1 13249.0488 10369.1659 180.0 2.752 1.48 2 2 6 818.2653 645.4511 -0.0 2.750 0.06 6 1 3 243.7590 203.0462 -0.0 2.738 0.03 3 1 6 2588.2206 2579.2141 -180.0 2.692 0.37 4 4 4 12.6471 11.7625 0.0 2.669 0.00 5 5 0 5221.9158 4177.4262 0.0 2.641 0.13 7 1 0 5221.8779 4177.3959 180.0 2.641 0.26 7 0 1 13009.6769 10353.5325 -0.0 2.639 0.65 5 4 3 8019.4862 6198.4111 -0.0 2.627 0.85 5 3 4 6617.9949 5041.1697 0.0 2.616 0.74 4 3 5 749.3942 569.4743 180.0 2.603 0.09 5 0 5 3090.8924 2348.8090 0.0 2.603 0.18 6 4 0 29.1100 22.9333 0.0 2.590 0.00 1 0 7 601.4465 555.5588 -180.0 2.568 0.04 6 0 4 7135.2960 6663.5420 -180.0 2.567 0.37 7 2 1 142.1971 158.4013 180.0 2.540 0.01 4 0 6 278.0114 311.6088 -180.0 2.538 0.02 5 5 2 430.2022 486.9457 -180.0 2.536 0.02 7 1 2 4257.6467 4819.2293 -180.0 2.536 0.39 6 3 3 4198.2517 4860.9913 180.0 2.529 0.40 5 2 5 1252.4303 1539.3855 180.0 2.507 0.13 3 3 6 429.2801 541.7977 0.0 2.493 0.02 6 4 2 12.3474 15.6412 -180.0 2.490 0.00 2 1 7 2489.9781 3260.6801 -0.0 2.476 0.29 6 2 4 1259.4964 1656.6754 0.0 2.475 0.12 7 3 0 161.9421 250.0939 180.0 2.452 0.01 4 2 6 397.4172 630.2289 0.0 2.449 0.04 7 0 3 8516.9715 14912.9796 0.0 2.441 0.36 3 0 7 1191.9736 2568.3190 -0.0 2.393 0.06 6 5 1 173.0639 200.3588 -0.0 2.371 0.01 7 3 2 12.0812 13.0248 180.0 2.367 0.00 7 2 3 4.5716 4.4633 -180.0 2.362 0.00 6 1 5 326.0421 259.8083 0.0 2.344 0.03 8 0 0 18702.6507 13898.3662 180.0 2.334 0.32 5 1 6 160.3973 117.6987 -180.0 2.332 0.01 3 2 7 310.2757 215.9392 0.0 2.318 0.03 7 4 1 2822.5551 1784.2061 -0.0 2.298 0.19 8 1 1 2184.4025 1380.8143 -0.0 2.298 0.14 5 5 4 16210.1001 9112.8237 -180.0 2.282 0.58 7 1 4 5709.5191 3209.7177 180.0 2.282 0.41