#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:27:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1257 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500010.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_4500010 loop_ _publ_author_name 'Neels, Antonia' 'Mantero, D\'eborah Gonz\'alez' 'Stoeckli-Evans, Helen' _publ_section_title ; Solid-State Synthesis of New Diimide Compounds: A Two-Step Reaction Followed by X-ray Powder Diffraction ; _journal_issue 4 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1147 _journal_page_last 1153 _journal_paper_doi 10.1021/cg070058q _journal_volume 8 _journal_year 2008 _chemical_compound_source synthesis _chemical_formula_analytical 'C18 H8 N6 O4' _chemical_formula_moiety 'C18 H8 N6 O4' _chemical_formula_structural 'C18 H8 N6 O4' _chemical_formula_sum 'C18 H8 N6 O4' _chemical_formula_weight 372.30 _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _audit_creation_date 2005-05-25T22:01 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2005-05-25T22:01 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 9.62291(11) _cell_length_b 17.8130(4) _cell_length_c 9.24178(11) _cell_measurement_temperature 293 _cell_volume 1584.16(4) _computing_data_collection 'WinXPow, Stoe & Cie (1997)' _computing_data_reduction 'WinXPow, Stoe & Cie (1997)' _computing_molecular_graphics PLATON04 _computing_publication_material GSAS _computing_structure_refinement GSAS _computing_structure_solution DASH _diffrn_ambient_temperature 293 _diffrn_detector 'linear PSD' _diffrn_measurement_device_type 'Stoe STADIP' _diffrn_radiation_monochromator 'curved Ge111' _diffrn_radiation_polarisn_ratio 0.583 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu Kalpha1' _diffrn_radiation_wavelength 1.54051 _diffrn_source X-rays _diffrn_source_target Cu\Ka _diffrn_source_type 'sealed tube' _exptl_absorpt_coefficient_mu 0.979 _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 1.561 _pd_block_id 2005-05-25T22:01|1b|g _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_char_particle_morphology powder _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 89.99 _pd_meas_2theta_range_min 2.5 _pd_meas_number_of_points 8750 _pd_meas_scan_method step _pd_phase_name 1b _pd_prep_temperature 293 _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 89.98698 _pd_proc_2theta_range_min 2.49699 _pd_proc_info_datetime 2005-05-25T22:01:46 _pd_proc_info_excluded_regions ; data <4deg excluded - no reflections observed data >80deg excluded - strong overlapp of reflections ; _pd_proc_ls_background_function ; GSAS Background function number 2 with 18 terms. Cosine Fourier series 1: 299.551 2: 565.203 3: 218.304 4: -42.7047 5: -3.87080 6: 12.5693 7: -79.5904 8: -115.854 9: -76.3458 10: -12.4281 11: -37.6015 12: -23.6100 13: 27.6750 14: 29.5090 15: 46.3269 16: -4.53300 17: 43.7819 18: 10.3535 ; _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.954 Frac 1.000 h= 0.000 k= 1.000 l= 0.000 AXIS 2 Ratio= 1.000 Frac 0.000 h= 1.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.93236, Max= 1.15035 ; _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 6.668 #2(GV) = -31.619 #3(GW) = -3.495 #4(LX) = 0.016 #5(LY) = 31.627 #6(trns) = 0.016 #7(asym) = 3.3624 #8(shft) = -0.1526 #9(GP) = 1.844 #10(stec)= -22.83 #11(ptec)= 3.09 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.001 #16(L12) = 0.002 #17(L13) = -0.001 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0485 _pd_proc_ls_prof_wR_expected 0.0312 _pd_proc_ls_prof_wR_factor 0.0633 _pd_proc_number_of_points 8750 _pd_spec_mounting ; capillary ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _pd_spec_size_axial 0.5 _pd_spec_size_equat 5 _pd_spec_size_thick 0.5 _refine_diff_density_max 0.424 _refine_diff_density_min -0.333 _refine_ls_goodness_of_fit_all 2.16 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_restraints 124 _refine_ls_R_Fsqd_factor 0.10920 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.199 _reflns_d_resolution_low 5.938 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 15 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min 0 _reflns_number_observed 670 _cod_data_source_file cg070058q-file002.cif _cod_data_source_block 1b_publ _cod_database_code 4500010 _refine_ls_r_f_factor 0.0797 _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 -x+1/2,+y,+z+1/2 3 +x+1/2,-y,+z 4 -x,-y,+z+1/2 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 C C1 0.01298(30) 0.00345(14) 0.6086(4) 1.0 Uiso 0.0393(9) 4 C C2 0.05728(26) 0.07924(11) 0.5659(4) 1.0 Uiso 0.0393(9) 4 C C3 -0.00492(19) 0.14808(14) 0.59437(27) 1.0 Uiso 0.0393(9) 4 C C4 0.06160(25) 0.20967(11) 0.5324(4) 1.0 Uiso 0.0393(9) 4 C C5 0.02221(28) 0.29029(14) 0.5398(4) 1.0 Uiso 0.0393(9) 4 C C6 0.22516(29) 0.27941(14) 0.4078(4) 1.0 Uiso 0.0393(9) 4 C C7 0.18332(26) 0.20322(11) 0.4542(4) 1.0 Uiso 0.0393(9) 4 C C8 0.24492(19) 0.13394(14) 0.42540(25) 1.0 Uiso 0.0393(9) 4 C C9 0.17979(26) 0.07221(11) 0.4894(4) 1.0 Uiso 0.0393(9) 4 C C10 0.21411(28) -0.00923(14) 0.4802(4) 1.0 Uiso 0.0393(9) 4 C C11 0.1006(5) -0.12059(11) 0.56690(22) 1.0 Uiso 0.0393(9) 4 C C12 0.1261(5) -0.16625(11) 0.44896(17) 1.0 Uiso 0.0393(9) 4 C C13 0.0937(6) -0.27461(8) 0.59682(22) 1.0 Uiso 0.0393(9) 4 C C14 0.0657(5) -0.22932(10) 0.71427(17) 1.0 Uiso 0.0393(9) 4 C C15 0.1198(4) 0.40105(11) 0.43047(25) 1.0 Uiso 0.0393(9) 4 C C16 0.05636(31) 0.43044(10) 0.30906(22) 1.0 Uiso 0.0393(9) 4 C C17 0.1209(4) 0.55455(8) 0.37766(25) 1.0 Uiso 0.0393(9) 4 C C18 0.18234(29) 0.52577(10) 0.50037(21) 1.0 Uiso 0.0393(9) 4 N N2 0.12121(31) 0.32528(12) 0.4563(4) 1.0 Uiso 0.0742(19) 4 N N1 0.11050(33) -0.04431(11) 0.5564(5) 1.0 Uiso 0.0742(19) 4 N N6 0.1828(5) 0.44964(11) 0.5239(4) 1.0 Uiso 0.0742(19) 4 N N5 0.0556(4) 0.50642(10) 0.28491(34) 1.0 Uiso 0.0742(19) 4 N N4 0.0664(6) -0.15300(11) 0.69679(28) 1.0 Uiso 0.0742(19) 4 N N3 0.1210(6) -0.24257(11) 0.46455(25) 1.0 Uiso 0.0742(19) 4 O O1 -0.0709(5) -0.0204(4) 0.6931(5) 1.0 Uiso 0.0367(13) 4 O O2 -0.0760(4) 0.3099(4) 0.6148(5) 1.0 Uiso 0.0367(13) 4 O O3 0.3090(4) 0.2991(4) 0.3162(4) 1.0 Uiso 0.0367(13) 4 O O4 0.3139(4) -0.0321(4) 0.4120(5) 1.0 Uiso 0.0367(13) 4 H H3 -0.08322 0.15301 0.65318 1.0 Uiso 0.05 4 H H8 0.31879 0.12854 0.36066 1.0 Uiso 0.05 4 H H12 0.1489 -0.14491 0.36022 1.0 Uiso 0.05 4 H H13 0.0867 -0.32647 0.60589 1.0 Uiso 0.05 4 H H14 0.04328 -0.25066 0.80302 1.0 Uiso 0.05 4 H H16 0.01168 0.39827 0.24488 1.0 Uiso 0.05 4 H H17 0.11904 0.60617 0.36285 1.0 Uiso 0.05 4 H H18 0.22895 0.5575 0.56401 1.0 Uiso 0.05 4 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 C 72.0 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C N 24.0 0.029 0.018 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C O 16.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C H 32.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 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 C2 C1 N1 106.26(24) 1_555 . 1_555 N C2 C1 O1 134.0(4) 1_555 . 1_555 N N1 C1 O1 118.4(4) 1_555 . 1_555 N C1 C2 C3 129.40(24) 1_555 . 1_555 N C1 C2 C9 107.57(19) 1_555 . 1_555 N C3 C2 C9 123.02(20) 1_555 . 1_555 N C2 C3 C4 114.77(19) 1_555 . 1_555 N C2 C3 H3 122.76(25) 1_555 . 1_555 N C4 C3 H3 122.42(24) 1_555 . 1_555 N C3 C4 C5 128.64(23) 1_555 . 1_555 N C3 C4 C7 122.64(19) 1_555 . 1_555 N C5 C4 C7 108.70(20) 1_555 . 1_555 N C4 C5 N2 103.60(22) 1_555 . 1_555 N C4 C5 O2 119.9(4) 1_555 . 1_555 N fxN2 C5 O2 136.4(4) 1_555 . 1_555 N C7 C6 N2 104.71(23) 1_555 . 1_555 N C7 C6 O3 130.1(4) 1_555 . 1_555 N N2 C6 O3 122.6(4) 1_555 . 1_555 N C4 C7 C6 107.84(19) 1_555 . 1_555 N C4 C7 C8 122.26(20) 1_555 . 1_555 N C6 C7 C8 129.86(24) 1_555 . 1_555 N C7 C8 C9 115.17(19) 1_555 . 1_555 N C7 C8 H8 122.45(25) 1_555 . 1_555 N C9 C8 H8 122.10(24) 1_555 . 1_555 N C2 C9 C8 121.90(19) 1_555 . 1_555 N C2 C9 C10 107.86(19) 1_555 . 1_555 N C8 C9 C10 130.00(23) 1_555 . 1_555 N C9 C10 N1 104.67(22) 1_555 . 1_555 N C9 C10 O4 121.9(4) 1_555 . 1_555 N N1 C10 O4 133.4(4) 1_555 . 1_555 N C12 C11 N1 121.12(25) 1_555 . 1_555 N C12 C11 N4 119.02(19) 1_555 . 1_555 N N1 C11 N4 119.85(25) 1_555 . 1_555 N C11 C12 N3 119.69(19) 1_555 . 1_555 N C11 C12 H12 119.78(20) 1_555 . 1_555 N N3 C12 H12 120.51(21) 1_555 . 1_555 N C14 C13 N3 119.64(15) 1_555 . 1_555 N C14 C13 H13 119.73(22) 1_555 . 1_555 N N3 C13 H13 120.43(19) 1_555 . 1_555 N C13 C14 N4 119.14(18) 1_555 . 1_555 N C13 C14 H14 120.05(18) 1_555 . 1_555 N N4 C14 H14 120.77(21) 1_555 . 1_555 N C16 C15 N2 121.29(25) 1_555 . 1_555 N C16 C15 N6 118.05(20) 1_555 . 1_555 N N2 C15 N6 120.65(26) 1_555 . 1_555 N C15 C16 N5 120.59(21) 1_555 . 1_555 N C15 C16 H16 119.27(19) 1_555 . 1_555 N N5 C16 H16 120.11(23) 1_555 . 1_555 N C18 C17 N5 118.72(16) 1_555 . 1_555 N C18 C17 H17 119.85(22) 1_555 . 1_555 N N5 C17 H17 121.28(24) 1_555 . 1_555 N C17 C18 N6 119.95(20) 1_555 . 1_555 N C17 C18 H18 120.05(17) 1_555 . 1_555 N N6 C18 H18 119.85(23) 1_555 . 1_555 N C5 N2 C6 114.85(22) 1_555 . 1_555 N C5 N2 C15 122.47(27) 1_555 . 1_555 N C6 N2 C15 122.59(28) 1_555 . 1_555 N C1 N1 C10 113.60(21) 1_555 . 1_555 N C1 N1 C11 123.41(31) 1_555 . 1_555 N C10 N1 C11 122.75(30) 1_555 . 1_555 N C15 N6 C18 121.63(27) 1_555 . 1_555 N C16 N5 C17 120.97(25) 1_555 . 1_555 N C11 N4 C14 121.49(23) 1_555 . 1_555 N C12 N3 C13 120.88(20) 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.4697(31) . 1_555 N C1 N1 1.356(4) . 1_555 N C1 O1 1.201(5) . 1_555 N C2 C1 1.4697(31) . 1_555 N C2 C3 1.3896(30) . 1_555 N C2 C9 1.3805(35) . 1_555 N C3 C2 1.3896(30) . 1_555 N C3 C4 1.3934(31) . 1_555 N C3 H3 0.9332(19) . 1_555 N C4 C3 1.3934(31) . 1_555 N C4 C5 1.4869(31) . 1_555 N C4 C7 1.3812(35) . 1_555 N C5 C4 1.4869(31) . 1_555 N C5 N2 1.375(4) . 1_555 N C5 O2 1.223(5) . 1_555 N C6 C7 1.4792(32) . 1_555 N C6 N2 1.367(4) . 1_555 N C6 O3 1.220(5) . 1_555 N C7 C4 1.3812(35) . 1_555 N C7 C6 1.4792(32) . 1_555 N C7 C8 1.3946(30) . 1_555 N C8 C7 1.3946(30) . 1_555 N C8 C9 1.3970(31) . 1_555 N C8 H8 0.9341(19) . 1_555 N C9 C2 1.3805(35) . 1_555 N C9 C8 1.3970(31) . 1_555 N C9 C10 1.4902(31) . 1_555 N C10 C9 1.4902(31) . 1_555 N C10 N1 1.371(4) . 1_555 N C10 O4 1.219(5) . 1_555 N C11 C12 1.3821(27) . 1_555 N C11 N1 1.3657(27) . 1_555 N C11 N4 1.3719(33) . 1_555 N C12 C11 1.3821(27) . 1_555 N C12 N3 1.3680(26) . 1_555 N C12 H12 0.9301(18) . 1_555 N C13 C14 1.3790(26) . 1_555 N C13 N3 1.3743(30) . 1_555 N C13 H13 0.9301(14) . 1_555 N C14 C13 1.3790(26) . 1_555 N C14 N4 1.3692(26) . 1_555 N C14 H14 0.9294(18) . 1_555 N C15 C16 1.3804(30) . 1_555 N C15 N2 1.3708(28) . 1_555 N C15 N6 1.365(4) . 1_555 N C16 C15 1.3804(30) . 1_555 N C16 N5 1.3716(25) . 1_555 N C16 H16 0.9301(19) . 1_555 N C17 C18 1.3776(29) . 1_555 N C17 N5 1.3659(34) . 1_555 N C17 H17 0.9299(14) . 1_555 N C18 C17 1.3776(29) . 1_555 N C18 N6 1.3734(25) . 1_555 N C18 H18 0.9309(19) . 1_555 N N2 C5 1.375(4) . 1_555 N N2 C6 1.367(4) . 1_555 N N2 C15 1.3708(28) . 1_555 N N1 C1 1.356(4) . 1_555 N N1 C10 1.371(4) . 1_555 N N1 C11 1.3657(27) . 1_555 N N6 C15 1.365(4) . 1_555 N N6 C18 1.3734(25) . 1_555 N N5 C16 1.3716(25) . 1_555 N N5 C17 1.3659(34) . 1_555 N N4 C11 1.3719(33) . 1_555 N N4 C14 1.3692(26) . 1_555 N N3 C12 1.3680(26) . 1_555 N N3 C13 1.3743(30) . 1_555 N O1 C1 1.201(5) . 1_555 N O2 C5 1.223(5) . 1_555 N O3 C6 1.220(5) . 1_555 N O4 C10 1.219(5) . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 2.0 . . . 6.0 . . . 3.0 . . . 8.0 . . . 10.0 . . . 5.0 . . . 7.0 . . . 7.0 . . . 2.0 . . . 5.0 . . . 7.0 . . . 6.0 . . . 5.0 . . . 6.0 . . . 7.0 . . . 5.0 . . . 7.0 . . . 6.0 . . . 11.0 . . . 11.0 . . . 5.0 . . . 10.0 . . . 10.0 . . . 3.0 . . . 11.0 . . . 6.0 . . . 9.0 . . . 6.0 . . . 6.0 . . . 8.0 . . . 7.0 . . . 5.0 . . . 10.0 . . . 5.0 . . . 8.0 . . . 7.0 . . . 16.0 . . . 11.0 . . . 9.0 . . . 10.0 . . . 11.0 . . . 9.0 . . . 10.0 . . . 12.0 . . . 9.0 . . . 10.0 . . . 20.0 . . . 15.0 . . . 17.0 . . . 17.0 . . . 20.0 . . . 21.0 . . . 18.0 . . . 26.0 . . . 33.0 . . . 35.0 . . . 44.0 . . . 40.0 . . . 51.0 . . . 56.0 . . . 64.0 . . . 82.0 . . . 76.0 . . . 97.0 . . . 114.0 . . . 121.0 . . . 114.0 . . . 135.0 . . . 130.0 . . . 157.0 . . . 141.0 . . . 161.0 . . . 162.0 . . . 201.0 . . . 191.0 . . . 215.0 . . . 209.0 . . . 212.0 . . . 263.0 . . . 245.0 . . . 269.0 . . . 267.0 . . . 275.0 . . . 314.0 . . . 320.0 . . . 320.0 . . . 304.0 . . . 312.0 . . . 342.0 . . . 355.0 . . . 348.0 . . . 366.0 . . . 405.0 . . . 396.0 . . . 401.0 . . . 419.0 . . . 386.0 . . . 416.0 . . . 464.0 . . . 450.0 . . . 412.0 . . . 456.0 . . . 432.0 . . . 470.0 . . . 503.0 . . . 518.0 . . . 496.0 . . . 499.0 . . . 476.0 . . . 480.0 . . . 512.0 . . . 509.0 . . . 534.0 . . . 534.0 . . . 554.0 . . . 503.0 . . . 518.0 . . . 513.0 . . . 521.0 . . . 474.0 . . . 505.0 . . . 511.0 . . . 504.0 . . . 557.0 . . . 559.0 . . . 529.0 . . . 534.0 . . . 505.0 . . . 566.0 . . . 558.0 . . . 550.0 . . . 548.0 . . . 575.0 . . . 553.0 . . . 595.0 . . . 563.0 . . . 550.0 . . . 559.0 . . . 599.0 . . . 563.0 . . . 567.0 . . . 567.0 . . . 574.0 . . . 542.0 . . . 546.0 . . . 565.0 . . . 614.0 . . . 600.0 . . . 610.0 . . . 611.0 . . . 623.0 . . . 570.0 . . . 624.0 . . . 618.0 . . . 655.0 . . . 595.0 . . . 647.0 . . . 717.0 . . . 642.0 . . . 665.0 . . . 611.0 . . . 639.0 . . . 732.0 . . . 715.0 . . . 754.0 . . . 668.0 . . . 738.0 . . . 775.0 . . . 754.0 . . . 776.0 . . . 758.0 . . . 799.0 . . . 838.0 . . . 813.0 . . . 857.0 . . . 857.0 . . . 933.0 . . . 916.0 . . . 918.0 . . . 978.0 . . . 973.0 . . . 978.0 . . . 962.0 . . . 1041.0 . . . 1055.0 . . . 1060.0 . . . 1102.0 . . . 1170.0 . . . 1190.0 . . . 1283.0 . . . 1262.0 . . . 1307.0 . . . 1397.0 . . . 1506.0 . . . 1476.0 . . . 1554.0 . . . 1586.0 . . . 1666.0 . . . 1747.0 . . . 1758.0 . . . 1862.0 . . . 1951.0 . . . 1947.0 . . . 2083.0 . . . 2158.0 . . . 2326.0 . . . 2415.0 . . . 2396.0 . . . 2560.0 . . . 2716.0 . . . 2769.0 . . . 2919.0 . . . 2979.0 . . . 3156.0 . . . 3362.0 . . . 3587.0 . . . 3738.0 . . . 3861.0 . . . 4072.0 . . . 4307.0 . . . 4486.0 . . . 4794.0 . . . 5099.0 . . . 5174.0 . . . 5700.0 . . . 6129.0 . . . 6491.0 . . . 6929.0 . . . 7462.0 . . . 7921.0 . . . 8643.0 . . . 9462.0 . . . 10314.0 . . . 11128.0 . . . 12457.0 . . . 13760.0 . . . 15131.0 . . . 16777.0 . . . 18372.0 . . . 19732.0 . . . 20941.0 . . . 21353.0 . . . 21493.0 . . . 20590.0 . . . 19037.0 . . . 17297.0 . . . 14907.0 . . . 12542.0 . . . 10375.0 . . . 8175.0 . . . 6196.0 . . . 4714.0 . . . 3552.0 . . . 2843.0 . . . 2180.0 . . . 1726.0 . . . 1475.0 . . . 1300.0 . . . 1075.0 . . . 1029.0 . . . 1001.0 . . . 923.0 . . . 904.0 . . . 930.0 . . . 904.0 . . . 826.0 . . . 801.0 . . . 826.0 . . . 824.0 . . . 797.0 . . . 828.0 . . . 830.0 . . . 794.0 . . . 773.0 . . . 770.0 . . . 775.0 . . . 725.0 . . . 791.0 . . . 767.0 . . . 715.0 . . . 727.0 . . . 725.0 . . . 722.0 . . . 754.0 . . . 772.0 . . . 788.0 . . . 749.0 . . . 687.0 . . . 746.0 . . . 755.0 . . . 793.0 . . . 724.0 . . . 766.0 . . . 744.0 . . . 772.0 . . . 728.0 . . . 771.0 . . . 740.0 . . . 719.0 . . . 759.0 . . . 732.0 . . . 794.0 . . . 726.0 . . . 794.0 . . . 726.0 . . . 732.0 . . . 745.0 . . . 726.0 . . . 735.0 . . . 751.0 . . . 749.0 . . . 805.0 . . . 756.0 . . . 735.0 . . . 730.0 . . . 723.0 . . . 780.0 . . . 778.0 . . . 764.0 . . . 711.0 . . . 725.0 . . . 727.0 . . . 725.0 . . . 695.0 . . . 733.0 . . . 735.0 . . . 729.0 . . . 715.0 . . . 721.0 . . . 773.0 . . . 718.0 . . . 738.0 . . . 754.0 . . . 752.0 . . . 768.0 . . . 779.0 . . . 775.0 . . . 738.0 . . . 721.0 . . . 725.0 . . . 751.0 . . . 719.0 . . . 678.0 . . . 699.0 . . . 727.0 . . . 745.0 . . . 713.0 . . . 766.0 . . . 716.0 . . . 766.0 . . . 720.0 . . . 761.0 . . . 728.0 . . . 748.0 . . . 690.0 . . . 761.0 . . . 761.0 . . . 737.0 . . . 729.0 . . . 778.0 . . . 778.0 . . . 716.0 . . . 738.0 . . . 748.0 . . . 723.0 . . . 753.0 . . . 763.0 . . . 739.0 . . . 789.0 . . . 761.0 . . . 732.0 . . . 759.0 . . . 736.0 . . . 777.0 . . . 737.0 . . . 757.0 . . . 744.0 . . . 776.0 . . . 793.0 . . . 779.0 . . . 735.0 . . . 727.0 . . . 731.0 . . . 747.0 . . . 746.0 . . . 765.0 . . . 801.0 . . . 747.0 . . . 776.0 . . . 731.0 . . . 726.0 . . . 733.0 . . . 790.0 . . . 772.0 . . . 758.0 . . . 733.0 . . . 745.0 . . . 784.0 . . . 723.0 . . . 800.0 . . . 820.0 . . . 780.0 . . . 807.0 . . . 790.0 . . . 726.0 . . . 768.0 . . . 748.0 . . . 757.0 . . . 814.0 . . . 738.0 . . . 796.0 . . . 759.0 . . . 814.0 . . . 718.0 . . . 783.0 . . . 724.0 . . . 793.0 . . . 757.0 . . . 760.0 . . . 792.0 . . . 774.0 . . . 772.0 . . . 772.0 . . . 772.0 . . . 746.0 . . . 751.0 . . . 777.0 . . . 753.0 . . . 749.0 . . . 805.0 . . . 747.0 . . . 769.0 . . . 771.0 . . . 769.0 . . . 814.0 . . . 816.0 . . . 851.0 . . . 770.0 . . . 760.0 . . . 769.0 . . . 759.0 . . . 747.0 . . . 778.0 . . . 745.0 . . . 807.0 . . . 737.0 . . . 727.0 . . . 768.0 . . . 801.0 . . . 778.0 . . . 812.0 . . . 783.0 0.001277 813.37531 813.37616 780.0 0.001282 813.35730 813.35809 727.0 0.001376 813.33966 813.34064 765.0 0.001307 813.32288 813.32349 784.0 0.001276 813.30627 813.30707 750.0 0.001333 813.29047 813.29095 755.0 0.001325 813.27472 813.27576 760.0 0.001316 813.25977 813.26050 833.0 0.001200 813.24530 813.24603 767.0 0.001304 813.23138 813.23193 805.0 0.001242 813.21759 813.21844 777.0 0.001287 813.20471 813.20551 785.0 0.001274 813.19214 813.19287 755.0 0.001325 813.18018 813.18097 747.0 0.001339 813.16876 813.16968 787.0 0.001271 813.15784 813.15869 746.0 0.001340 813.14746 813.14813 767.0 0.001304 813.13727 813.13818 812.0 0.001232 813.12793 813.12854 826.0 0.001211 813.11914 813.11993 768.0 0.001302 813.11066 813.11139 747.0 0.001339 813.10278 813.10358 740.0 0.001351 813.09564 813.09601 761.0 0.001314 813.08856 813.08936 773.0 0.001294 813.08240 813.08307 781.0 0.001280 813.07660 813.07727 819.0 0.001221 813.07129 813.07202 771.0 0.001297 813.06647 813.06732 771.0 0.001297 813.06250 813.06305 815.0 0.001227 813.05884 813.05927 828.0 0.001208 813.05579 813.05640 841.0 0.001189 813.05298 813.05365 815.0 0.001227 813.05096 813.05170 791.0 0.001264 813.04956 813.05029 797.0 0.001255 813.04871 813.04913 794.0 0.001259 813.04803 813.04871 765.0 0.001307 813.04828 813.04877 791.0 0.001264 813.04913 813.04938 781.0 0.001280 813.05017 813.05078 818.0 0.001222 813.05194 813.05231 784.0 0.001276 813.05438 813.05463 821.0 0.001218 813.05688 813.05756 792.0 0.001263 813.06036 813.06097 800.0 0.001250 813.06451 813.06500 782.0 0.001279 813.06897 813.06927 814.0 0.001229 813.07391 813.07446 785.0 0.001274 813.07983 813.08014 811.0 0.001233 813.08588 813.08643 806.0 0.001241 813.09253 813.09290 808.0 0.001238 813.09973 813.10040 796.0 0.001256 813.10748 813.10815 762.0 0.001312 813.11591 813.11633 804.0 0.001244 813.12500 813.12524 765.0 0.001307 813.13452 813.13489 794.0 0.001259 813.14447 813.14496 808.0 0.001238 813.15521 813.15570 841.0 0.001189 813.16650 813.16699 793.0 0.001261 813.17834 813.17871 791.0 0.001264 813.19067 813.19110 782.0 0.001279 813.20380 813.20416 810.0 0.001235 813.21722 813.21753 780.0 0.001282 813.23126 813.23175 769.0 0.001300 813.24628 813.24640 768.0 0.001302 813.26147 813.26190 832.0 0.001202 813.27716 813.27765 817.0 0.001224 813.29382 813.29407 797.0 0.001255 813.31085 813.31097 812.0 0.001232 813.32843 813.32880 782.0 0.001279 813.34662 813.34680 815.0 0.001227 813.36536 813.36554 791.0 0.001264 813.38470 813.38507 807.0 0.001239 813.40460 813.40497 821.0 0.001218 813.42523 813.42535 781.0 0.001280 813.44647 813.44659 809.0 0.001236 813.46826 813.46844 834.0 0.001199 813.49054 813.49078 846.0 0.001182 813.51343 813.51367 779.0 0.001284 813.53705 813.53735 804.0 0.001244 813.56122 813.56152 845.0 0.001183 813.58600 813.58606 811.0 0.001233 813.61102 813.61145 793.0 0.001261 813.63739 813.63757 801.0 0.001248 813.66376 813.66400 809.0 0.001236 813.69092 813.69110 843.0 0.001186 813.71863 813.71899 763.0 0.001311 813.74744 813.74731 765.0 0.001307 813.77618 813.77637 768.0 0.001302 813.80566 813.80591 792.0 0.001263 813.83594 813.83612 776.0 0.001289 813.86670 813.86670 775.0 0.001290 813.89819 813.89819 790.0 0.001266 813.93018 813.93036 790.0 0.001266 813.96313 813.96313 843.0 0.001186 813.99628 813.99628 842.0 0.001188 814.03021 814.03015 837.0 0.001195 814.06470 814.06494 816.0 0.001225 814.10016 814.10004 826.0 0.001211 814.13574 814.13574 792.0 0.001263 814.17224 814.17224 802.0 0.001247 814.20923 814.20917 843.0 0.001186 814.24695 814.24695 786.0 0.001272 814.28491 814.28510 812.0 0.001232 814.32410 814.32404 820.0 0.001220 814.36359 814.36359 809.0 0.001236 814.40393 814.40375 809.0 0.001236 814.44464 814.44452 815.0 0.001227 814.48615 814.48608 776.0 0.001289 814.52838 814.52832 833.0 0.001200 814.57098 814.57086 814.0 0.001229 814.61438 814.61432 800.0 0.001250 814.65863 814.65851 846.0 0.001182 814.70306 814.70300 806.0 0.001241 814.74854 814.74841 795.0 0.001258 814.79431 814.79425 800.0 0.001250 814.84094 814.84088 846.0 0.001182 814.88818 814.88806 812.0 0.001232 814.93604 814.93597 797.0 0.001255 814.98456 814.98462 838.0 0.001193 815.03381 815.03363 844.0 0.001185 815.08386 815.08362 799.0 0.001252 815.13428 815.13409 834.0 0.001199 815.18555 815.18524 842.0 0.001188 815.23724 815.23718 821.0 0.001218 815.28961 815.28949 822.0 0.001217 815.34283 815.34259 830.0 0.001205 815.39685 815.39636 817.0 0.001224 815.45117 815.45074 803.0 0.001245 815.50598 815.50586 778.0 0.001285 815.56189 815.56152 794.0 0.001259 815.61835 815.61798 838.0 0.001193 815.67548 815.67499 793.0 0.001261 815.73322 815.73291 796.0 0.001256 815.79144 815.79138 823.0 0.001215 815.85083 815.85046 867.0 0.001153 815.91052 815.91016 794.0 0.001259 815.97095 815.97070 801.0 0.001248 816.03204 816.03168 813.0 0.001230 816.09375 816.09332 777.0 0.001287 816.15625 816.15576 804.0 0.001244 816.21924 816.21893 801.0 0.001248 816.28314 816.28284 781.0 0.001280 816.34747 816.34729 796.0 0.001256 816.41266 816.41254 847.0 0.001181 816.47876 816.47827 807.0 0.001239 816.54535 816.54480 855.0 0.001170 816.61218 816.61182 868.0 0.001152 816.68018 816.67975 855.0 0.001170 816.74878 816.74823 844.0 0.001185 816.81793 816.81750 823.0 0.001215 816.88782 816.88751 805.0 0.001242 816.95844 816.95801 833.0 0.001200 817.02966 817.02930 777.0 0.001287 817.10175 817.10132 823.0 0.001215 817.17426 817.17389 795.0 0.001258 817.24774 817.24738 842.0 0.001188 817.32178 817.32141 839.0 0.001192 817.39648 817.39630 850.0 0.001176 817.47205 817.47156 855.0 0.001170 817.54816 817.54773 844.0 0.001185 817.62506 817.62457 787.0 0.001271 817.70251 817.70197 811.0 0.001233 817.78076 817.78052 861.0 0.001161 817.85980 817.85913 850.0 0.001176 817.93933 817.93878 830.0 0.001205 818.01971 818.01935 761.0 0.001314 818.10065 818.10016 781.0 0.001280 818.18237 818.18207 843.0 0.001186 818.26489 818.26422 861.0 0.001161 818.34796 818.34747 884.0 0.001131 818.43188 818.43115 772.0 0.001295 818.51630 818.51581 794.0 0.001259 818.60175 818.60120 825.0 0.001212 818.68774 818.68707 831.0 0.001203 818.77429 818.77362 862.0 0.001160 818.86176 818.86127 845.0 0.001183 818.94977 818.94910 876.0 0.001142 819.03851 819.03815 777.0 0.001287 819.12817 819.12762 796.0 0.001256 819.21857 819.21783 836.0 0.001196 819.30951 819.30884 836.0 0.001196 819.40088 819.40045 827.0 0.001209 819.49335 819.49286 829.0 0.001206 819.58655 819.58600 857.0 0.001167 819.68042 819.67969 779.0 0.001284 819.77496 819.77441 828.0 0.001208 819.87006 819.86963 833.0 0.001200 819.96600 819.96558 853.0 0.001172 820.06287 820.06226 859.0 0.001164 820.16028 820.15942 789.0 0.001267 820.25848 820.25787 805.0 0.001242 820.35748 820.35669 842.0 0.001188 820.45715 820.45630 854.0 0.001171 820.55750 820.55670 872.0 0.001147 820.65851 820.65784 842.0 0.001188 820.76019 820.75952 865.0 0.001156 820.86267 820.86194 835.0 0.001198 820.96600 820.96552 795.0 0.001258 821.07001 821.06934 823.0 0.001215 821.17468 821.17395 855.0 0.001170 821.28027 821.27966 804.0 0.001244 821.38635 821.38562 855.0 0.001170 821.49347 821.49268 871.0 0.001148 821.60114 821.60028 838.0 0.001193 821.70941 821.70868 879.0 0.001138 821.81860 821.81775 857.0 0.001167 821.92847 821.92786 822.0 0.001217 822.03900 822.03827 854.0 0.001171 822.15051 822.14972 832.0 0.001202 822.26245 822.26160 827.0 0.001209 822.37543 822.37445 859.0 0.001164 822.48889 822.48828 814.0 0.001229 822.60333 822.60242 764.0 0.001309 822.71832 822.71771 775.0 0.001290 822.83429 822.83331 827.0 0.001209 822.95093 822.94995 834.0 0.001199 823.06799 823.06714 887.0 0.001127 823.18610 823.18530 861.0 0.001161 823.30499 823.30414 820.0 0.001220 823.42444 823.42358 819.0 0.001221 823.54456 823.54388 860.0 0.001163 823.66577 823.66504 806.0 0.001241 823.78754 823.78674 799.0 0.001252 823.91010 823.90942 838.0 0.001193 824.03357 824.03259 804.0 0.001244 824.15759 824.15668 815.0 0.001227 824.28247 824.28168 839.0 0.001192 824.40808 824.40698 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0.0002211 1313.69177 4565.16748 4589.0 0.0002179 1313.94214 4587.59033 4389.0 0.0002278 1314.19141 4436.18359 3998.0 0.0002501 1314.43970 4142.47900 3711.0 0.0002695 1314.68701 3764.35742 3418.0 0.0002926 1314.93298 3361.53687 3152.0 0.0003173 1315.17810 2975.31909 2825.0 0.000354 1315.42212 2633.76929 2660.0 0.000376 1315.66467 2348.56177 2348.0 0.000426 1315.90649 2120.97388 2139.0 0.000468 1316.14709 1945.91663 1999.0 0.000500 1316.38684 1813.39600 1901.0 0.000526 1316.62537 1717.46802 1834.0 0.000545 1316.86279 1716.30103 1701.0 0.000588 1317.09900 1669.21899 1716.0 0.000583 1317.33435 1635.71362 1714.0 0.000583 1317.56873 1611.80310 1715.0 0.000583 1317.80164 1594.78943 1697.0 0.000589 1318.03369 1582.89685 1720.0 0.000581 1318.26465 1574.96228 1746.0 0.000573 1318.49426 1570.23059 1748.0 0.000572 1318.72290 1568.25684 1812.0 0.000552 1318.95056 1568.81348 1892.0 0.000529 1319.17712 1571.73804 1933.0 0.000517 1319.40271 1576.77954 1812.0 0.000552 1319.62683 1583.52368 1892.0 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0.0001347 1325.26160 7779.29932 6852.0 0.0001459 1325.45459 7262.97900 6489.0 0.0001541 1325.64636 6513.60449 5728.0 0.0001746 1325.83728 5698.27490 4932.0 0.0002028 1326.02661 4902.32275 4395.0 0.0002275 1326.21497 4191.14844 3765.0 0.0002656 1326.40259 3593.88940 3329.0 0.0003004 1326.58850 3113.84375 2802.0 0.000357 1326.77356 2739.54810 2465.0 0.000406 1326.95740 2453.43311 2228.0 0.000449 1327.14001 2237.05322 2041.0 0.000490 1327.32153 2073.69946 1904.0 0.000525 1327.50195 1949.53772 1770.0 0.000565 1327.68115 1853.62500 1711.0 0.000584 1327.85950 1778.65857 1626.0 0.000615 1328.03613 1718.88562 1572.0 0.000636 1328.21191 1670.51477 1525.0 0.000656 1328.38672 1630.89563 1535.0 0.000651 1328.56018 1598.11133 1552.0 0.000644 1328.73254 1570.72400 1503.0 0.000665 1328.90369 1547.62476 1496.0 0.000668 1329.07397 1527.94836 1475.0 0.000678 1329.24231 1511.02136 1450.0 0.000690 1329.41040 1496.32251 1459.0 0.000685 1329.57690 1483.44727 1460.0 0.000685 1329.74219 1472.08716 1499.0 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393.0 . . . 373.0 . . . 372.0 . . . 367.0 . . . 397.0 . . . 376.0 . . . 387.0 . . . 373.0 . . . 364.0 . . . 364.0 . . . 386.0 . . . 346.0 . . . 389.0 . . . 350.0 . . . 382.0 . . . 388.0 . . . 400.0 . . . 385.0 . . . 373.0 . . . 367.0 . . . 399.0 . . . 387.0 . . . 387.0 . . . 375.0 . . . 392.0 . . . 390.0 . . . 412.0 . . . 400.0 . . . 382.0 . . . 400.0 . . . 390.0 . . . 402.0 . . . 413.0 . . . 414.0 . . . 399.0 . . . 403.0 . . . 409.0 . . . 407.0 . . . 365.0 . . . 412.0 . . . 358.0 . . . 368.0 . . . 424.0 . . . 387.0 . . . 376.0 . . . 381.0 . . . 390.0 . . . 412.0 . . . 433.0 . . . 380.0 . . . 414.0 . . . 411.0 . . . 393.0 . . . 368.0 . . . 391.0 . . . 398.0 . . . 389.0 . . . 413.0 . . . 405.0 . . . 392.0 . . . 411.0 . . . 396.0 . . . 389.0 . . . 382.0 . . . 400.0 . . . 401.0 . . . 385.0 . . . 391.0 . . . 428.0 . . . 407.0 . . . 427.0 . . . 409.0 . . . 370.0 . . . 407.0 . . . 418.0 . . . 417.0 . . . 396.0 . . . 397.0 . . . 410.0 . . . 414.0 . . . 445.0 . . . 407.0 . . . 406.0 . . . 434.0 . . . 377.0 . . . 419.0 . . . 404.0 . . . 395.0 . . . 392.0 . . . 355.0 . . . 385.0 . . . 372.0 . . . 372.0 . . . 368.0 . . . 393.0 . . . 374.0 . . . 357.0 . . . 383.0 . . . 379.0 . . . 389.0 . . . 391.0 . . . 378.0 . . . 392.0 . . . 401.0 . . . 417.0 . . . 347.0 . . . 386.0 . . . 387.0 . . . 386.0 . . . 401.0 . . . 376.0 . . . 387.0 . . . 389.0 . . . 378.0 . . . 364.0 . . . 364.0 . . . 406.0 . . . 363.0 . . . 365.0 . . . 348.0 . . . 373.0 . . . 387.0 . . . 365.0 . . . 404.0 . . . 393.0 . . . 395.0 . . . 420.0 . . . 410.0 . . . 352.0 . . . 409.0 . . . 386.0 . . . 372.0 . . . 409.0 . . . 387.0 . . . 387.0 . . . 420.0 . . . 373.0 . . . 407.0 . . . 376.0 . . . 375.0 . . . 372.0 . . . 355.0 . . . 404.0 . . . 393.0 . . . 401.0 . . . 388.0 . . . 388.0 . . . 408.0 . . . 406.0 . . . 388.0 . . . 393.0 . . . 386.0 . . . 448.0 . . . 401.0 . . . 402.0 . . . 409.0 . . . 404.0 . . . 443.0 . . . 431.0 . . . 420.0 . . . 408.0 . . . 411.0 . . . 457.0 . . . 429.0 . . . 402.0 . . . 418.0 . . . 437.0 . . . 407.0 . . . 444.0 . . . 392.0 . . . 396.0 . . . 437.0 . . . 448.0 . . . 418.0 . . . 434.0 . . . 443.0 . . . 425.0 . . . 409.0 . . . 425.0 . . . 433.0 . . . 433.0 . . . 440.0 . . . 446.0 . . . 420.0 . . . 382.0 . . . 411.0 . . . 382.0 . . . 403.0 . . . 412.0 . . . 431.0 . . . 356.0 . . . 398.0 . . . 388.0 . . . 386.0 . . . 344.0 . . . 399.0 . . . 401.0 . . . 387.0 . . . 380.0 . . . 362.0 . . . 395.0 . . . 377.0 . . . 371.0 . . . 370.0 . . . 368.0 . . . 374.0 . . . 386.0 . . . 397.0 . . . 361.0 . . . 364.0 . . . 381.0 . . . 380.0 . . . 415.0 . . . 413.0 . . . 421.0 . . . 420.0 . . . 356.0 . . . 360.0 . . . 349.0 . . . 378.0 . . . 385.0 . . . 356.0 . . . 382.0 . . . 383.0 . . . 384.0 . . . 362.0 . . . 360.0 . . . 366.0 . . . 408.0 . . . 384.0 . . . 383.0 . . . 410.0 . . . 398.0 . . . 405.0 . . . 433.0 . . . 415.0 . . . 386.0 . . . 401.0 . . . 384.0 . . . 413.0 . . . 387.0 . . . 403.0 . . . 383.0 . . . 410.0 . . . 405.0 . . . 378.0 . . . 424.0 . . . 362.0 . . . 394.0 . . . 399.0 . . . 407.0 . . . 375.0 . . . 406.0 . . . 392.0 . . . 417.0 . . . 364.0 . . . 363.0 . . . 398.0 . . . 375.0 . . . 405.0 . . . 395.0 . . . 360.0 . . . 356.0 . . . 415.0 . . . 391.0 . . . 402.0 . . . 406.0 . . . 391.0 . . . 379.0 . . . 403.0 . . . 422.0 . . . 397.0 . . . 360.0 . . . 375.0 . . . 409.0 . . . 402.0 . . . 399.0 . . . 386.0 . . . 387.0 . . . 405.0 . . . 388.0 . . . 409.0 . . . 385.0 . . . 378.0 . . . 406.0 . . . 373.0 . . . 399.0 . . . 425.0 . . . 409.0 . . . 393.0 . . . 404.0 . . . 394.0 . . . 378.0 . . . 384.0 . . . 349.0 . . . 365.0 . . . 389.0 . . . 380.0 . . . 394.0 . . . 392.0 . . . 411.0 . . . 403.0 . . . 427.0 . . . 401.0 . . . 371.0 . . . 388.0 . . . 372.0 . . . 369.0 . . . 400.0 . . . 391.0 . . . 400.0 . . . 387.0 . . . 383.0 . . . 383.0 . . . 391.0 . . . 386.0 . . . 395.0 . . . 376.0 . . . 400.0 . . . 381.0 . . . 405.0 . . . 389.0 . . . 405.0 . . . 406.0 . . . 431.0 . . . 415.0 . . . 404.0 . . . 369.0 . . . 396.0 . . . 411.0 . . . 400.0 . . . 362.0 . . . 410.0 . . . 363.0 . . . 374.0 . . . 383.0 . . . 401.0 . . . 398.0 . . . 380.0 . . . 375.0 . . . 366.0 . . . 376.0 . . . 412.0 . . . 368.0 . . . 377.0 . . . 363.0 . . . 381.0 . . . 329.0 . . . 349.0 . . . 385.0 . . . 383.0 . . . 390.0 . . . 381.0 . . . 399.0 . . . 388.0 . . . 404.0 . . . 376.0 . . . 399.0 . . . 385.0 . . . 361.0 . . . 392.0 . . . 393.0 . . . 398.0 . . . 383.0 . . . 414.0 . . . 422.0 . . . 427.0 . . . 438.0 . . . 396.0 . . . 388.0 . . . 402.0 . . . 414.0 . . . 423.0 . . . 403.0 . . . 391.0 . . . 355.0 . . . 385.0 . . . 439.0 . . . 402.0 . . . 412.0 . . . 422.0 . . . 397.0 . . . 402.0 . . . 384.0 . . . 389.0 . . . 393.0 . . . 437.0 . . . 409.0 . . . 426.0 . . . 417.0 . . . 403.0 . . . 398.0 . . . 396.0 . . . 403.0 . . . 408.0 . . . 388.0 . . . 376.0 . . . 378.0 . . . 417.0 . . . 383.0 . . . 375.0 . . . 391.0 . . . 397.0 . . . 385.0 . . . 412.0 . . . 412.0 . . . 411.0 . . . 399.0 . . . 404.0 . . . 397.0 . . . 381.0 . . . 368.0 . . . 377.0 . . . 356.0 . . . 372.0 . . . 388.0 . . . 364.0 . . . 374.0 . . . 419.0 . . . 385.0 . . . 372.0 . . . 347.0 . . . 381.0 . . . 383.0 . . . 385.0 . . . 372.0 . . . 385.0 . . . 384.0 . . . 380.0 . . . 380.0 . . . 404.0 . . . 410.0 . . . 394.0 . . . 406.0 . . . 363.0 . . . 390.0 . . . 358.0 . . . 373.0 . . . 404.0 . . . 364.0 . . . 363.0 . . . 383.0 . . . 394.0 . . . 391.0 . . . 397.0 . . . 378.0 . . . 383.0 . . . 390.0 . . . 396.0 . . . 369.0 . . . 360.0 . . . 368.0 . . . 354.0 . . . 357.0 . . . 357.0 . . . 359.0 . . . 373.0 . . . 389.0 . . . 377.0 . . . 363.0 . . . 380.0 . . . 391.0 . . . 372.0 . . . 347.0 . . . 372.0 . . . 410.0 . . . 360.0 . . . 349.0 . . . 363.0 . . . 355.0 . . . 356.0 . . . 365.0 . . . 374.0 . . . 363.0 . . . 368.0 . . . 367.0 . . . 375.0 . . . 390.0 . . . 373.0 . . . 378.0 . . . 376.0 . . . 375.0 . . . 364.0 . . . 383.0 . . . 370.0 . . . 402.0 . . . 401.0 . . . 373.0 . . . 356.0 . . . 364.0 . . . 373.0 . . . 394.0 . . . 384.0 . . . 379.0 . . . 372.0 . . . 356.0 . . . 384.0 . . . 362.0 . . . 427.0 . . . 397.0 . . . 379.0 . . . 405.0 . . . 372.0 . . . 386.0 . . . 369.0 . . . 368.0 . . . 374.0 . . . 370.0 . . . 405.0 . . . 406.0 . . . 399.0 . . . 362.0 . . . 351.0 . . . 370.0 . . . 371.0 . . . 370.0 . . . 373.0 . . . 393.0 . . . 388.0 . . . 386.0 . . . 387.0 . . . 381.0 . . . 395.0 . . . 359.0 . . . 369.0 . . . 382.0 . . . 361.0 . . . 357.0 . . . 395.0 . . . 362.0 . . . 391.0 . . . 359.0 . . . 370.0 . . . 337.0 . . . 359.0 . . . 390.0 . . . 374.0 . . . 354.0 . . . 345.0 . . . 364.0 . . . 389.0 . . . 363.0 . . . 382.0 . . . 374.0 . . . 362.0 . . . 379.0 . . . 377.0 . . . 365.0 . . . 382.0 . . . 388.0 . . . 416.0 . . . 377.0 . . . 378.0 . . . 417.0 . . . 424.0 . . . 430.0 . . . 400.0 . . . 385.0 . . . 346.0 . . . 388.0 . . . 382.0 . . . 401.0 . . . 401.0 . . . 394.0 . . . 367.0 . . . 366.0 . . . 402.0 . . . 386.0 . . . 373.0 . . . 414.0 . . . 366.0 . . . 348.0 . . . 377.0 . . . 348.0 . . . 349.0 . . . 350.0 . . . 341.0 . . . 370.0 . . . 372.0 . . . 387.0 . . . 390.0 . . . 365.0 . . . 366.0 . . . 360.0 . . . 401.0 . . . 346.0 . . . 355.0 . . . 392.0 . . . 363.0 . . . 360.0 . . . 346.0 . . . 395.0 . . . 402.0 . . . 390.0 . . . 359.0 . . . 362.0 . . . 392.0 . . . 390.0 . . . 389.0 . . . 370.0 . . . 381.0 . . . 367.0 . . . 366.0 . . . 377.0 . . . 380.0 . . . 393.0 . . . 375.0 . . . 374.0 . . . 412.0 . . . 399.0 . . . 377.0 . . . 384.0 . . . 370.0 . . . 376.0 . . . 374.0 . . . 393.0 . . . 346.0 . . . 355.0 . . . 371.0 . . . 379.0 . . . 359.0 . . . 355.0 . . . 353.0 . . . 349.0 . . . 349.0 . . . 372.0 . . . 358.0 . . . 349.0 . . . 360.0 . . . 351.0 . . . 378.0 . . . 341.0 . . . 387.0 . . . 359.0 . . . 374.0 . . . 379.0 . . . 362.0 . . . 371.0 . . . 357.0 . . . 355.0 . . . 360.0 . . . 371.0 . . . 341.0 . . . 362.0 . . . 367.0 . . . 330.0 . . . 331.0 . . . 359.0 . . . 373.0 . . . 351.0 . . . 319.0 . . . 354.0 . . . 364.0 . . . 346.0 . . . 353.0 . . . 386.0 . . . 388.0 . . . 381.0 . . . 359.0 . . . 377.0 . . . 359.0 . . . 356.0 . . . 377.0 . . . 365.0 . . . 381.0 . . . 354.0 . . . 367.0 . . . 367.0 . . . 395.0 . . . 374.0 . . . 413.0 . . . 379.0 . . . 378.0 . . . 388.0 . . . 366.0 . . . 407.0 . . . 383.0 . . . 373.0 . . . 375.0 . . . 376.0 . . . 376.0 . . . 348.0 . . . 400.0 . . . 381.0 . . . 349.0 . . . 399.0 . . . 379.0 . . . 330.0 . . . 377.0 . . . 357.0 . . . 387.0 . . . 387.0 . . . 339.0 . . . 394.0 . . . 350.0 . . . 378.0 . . . 382.0 . . . 380.0 . . . 394.0 . . . 390.0 . . . 364.0 . . . 363.0 . . . 356.0 . . . 320.0 . . . 366.0 . . . 380.0 . . . 368.0 . . . 387.0 . . . 364.0 . . . 386.0 . . . 370.0 . . . 369.0 . . . 398.0 . . . 405.0 . . . 387.0 . . . 367.0 . . . 419.0 . . . 377.0 . . . 439.0 . . . 369.0 . . . 396.0 . . . 403.0 . . . 397.0 . . . 411.0 . . . 400.0 . . . 427.0 . . . 420.0 . . . 384.0 . . . 405.0 . . . 381.0 . . . 390.0 . . . 400.0 . . . 416.0 . . . 403.0 . . . 402.0 . . . 411.0 . . . 402.0 . . . 403.0 . . . 416.0 . . . 371.0 . . . 415.0 . . . 384.0 . . . 349.0 . . . 393.0 . . . 401.0 . . . 389.0 . . . 378.0 . . . 391.0 . . . 394.0 . . . 376.0 . . . 385.0 . . . 386.0 . . . 363.0 . . . 339.0 . . . 367.0 . . . 367.0 . . . 373.0 . . . 378.0 . . . 366.0 . . . 371.0 . . . 412.0 . . . 366.0 . . . 377.0 . . . 354.0 . . . 364.0 . . . 363.0 . . . 346.0 . . . 338.0 . . . 342.0 . . . 317.0 . . . 349.0 . . . 365.0 . . . 369.0 . . . 347.0 . . . 339.0 . . . 330.0 . . . 359.0 . . . 392.0 . . . 387.0 . . . 387.0 . . . 388.0 . . . 362.0 . . . 370.0 . . . 375.0 . . . 377.0 . . . 321.0 . . . 367.0 . . . 350.0 . . . 356.0 . . . 397.0 . . . 362.0 . . . 352.0 . . . 397.0 . . . 393.0 . . . 380.0 . . . 386.0 . . . 360.0 . . . 414.0 . . . 397.0 . . . 386.0 . . . 394.0 . . . 398.0 . . . 368.0 . . . 378.0 . . . 398.0 . . . 351.0 . . . 342.0 . . . 344.0 . . . 371.0 . . . 387.0 . . . 364.0 . . . 352.0 . . . 348.0 . . . 359.0 . . . 358.0 . . . 383.0 . . . 352.0 . . . 379.0 . . . 382.0 . . . 357.0 . . . 360.0 . . . 394.0 . . . 351.0 . . . 347.0 . . . 367.0 . . . 346.0 . . . 381.0 . . . 396.0 . . . 415.0 . . . 386.0 . . . 391.0 . . . 419.0 . . . 366.0 . . . 366.0 . . . 382.0 . . . 387.0 . . . 379.0 . . . 353.0 . . . 361.0 . . . 376.0 . . . 375.0 . . . 375.0 . . . 368.0 . . . 364.0 . . . 363.0 . . . 371.0 . . . 337.0 . . . 348.0 . . . 335.0 . . . 361.0 . . . 363.0 . . . 385.0 . . . 374.0 . . . 347.0 . . . 362.0 . . . 346.0 . . . 352.0 . . . 385.0 . . . 350.0 . . . 352.0 . . . 357.0 . . . 367.0 . . . 359.0 . . . 388.0 . . . 367.0 . . . 363.0 . . . 367.0 . . . 358.0 . . . 391.0 . . . 375.0 . . . 349.0 . . . 412.0 . . . 384.0 . . . 359.0 . . . 366.0 . . . 353.0 . . . 376.0 . . . 369.0 . . . 374.0 . . . 357.0 . . . 374.0 . . . 377.0 . . . 374.0 . . . 360.0 . . . 325.0 . . . 379.0 . . . 371.0 . . . 342.0 . . . 319.0 . . . 345.0 . . . 380.0 . . . 372.0 . . . 392.0 . . . 405.0 . . . 350.0 . . . 333.0 . . . 351.0 . . . 352.0 . . . 330.0 . . . 350.0 . . . 345.0 . . . 354.0 . . . 364.0 . . . 364.0 . . . 372.0 . . . 369.0 . . . 337.0 . . . 351.0 . . . 403.0 . . . 361.0 . . . 398.0 . . . 363.0 . . . 361.0 . . . 366.0 . . . 357.0 . . . 370.0 . . . 350.0 . . . 360.0 . . . 371.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 3 0 1 o 69.379 227.299 0.00 5.93766 0.21 0 3 0 2 o 69.379 227.299 0.00 5.93766 0.21 1 3 0 2 o -0.212 6.806 0.00 5.05313 0.00 1 3 0 1 o -0.212 6.806 0.00 5.05313 0.00 2 0 0 1 o 4435.643 3216.594 0.00 4.81145 6.29 2 0 0 2 o 4435.643 3216.594 0.00 4.81145 6.29 0 0 2 1 o 31141.953 31842.553 0.31 4.62089 40.74 0 0 2 2 o 31141.953 31842.553 0.31 4.62089 40.74 0 3 2 2 o 1004.022 616.804 69.89 3.64670 1.73 0 3 2 1 o 1004.022 616.804 69.89 3.64670 1.73 0 5 0 2 o 216.430 523.182 180.00 3.56259 0.21 0 5 0 1 o 216.430 523.182 180.00 3.56259 0.21 2 3 1 2 o 2873.991 3104.913 89.29 3.46545 8.89 2 3 1 1 o 2873.991 3104.913 89.29 3.46545 8.89 2 0 2 2 o 26859.443 26731.615 116.37 3.33280 35.63 2 0 2 1 o 26859.443 26731.615 116.37 3.33280 35.63 3 1 0 2 o 10662.635 10253.072 0.00 3.15686 12.68 3 1 0 1 o 10662.635 10253.072 0.00 3.15686 12.68 3 2 0 1 o 1752.219 1650.955 0.00 3.01788 1.92 3 2 0 2 o 1752.219 1650.955 0.00 3.01788 1.92 0 6 0 1 o 3263.030 2428.768 0.00 2.96883 2.09 0 6 0 2 o 3263.030 2428.768 0.00 2.96883 2.09 3 3 0 1 o 2902.811 2618.587 -180.00 2.82216 2.82 3 3 0 2 o 2902.811 2618.587 -180.00 2.82216 2.82 1 2 3 2 o 828.731 477.927 -16.82 2.78662 1.52 1 2 3 1 o 828.731 477.927 -16.82 2.78662 1.52 1 6 1 2 o 1494.454 1700.173 -176.39 2.71199 3.05 1 6 1 1 o 1494.454 1700.173 -176.39 2.71199 3.05 2 4 2 1 o 1446.082 1425.134 147.91 2.66829 2.57 2 4 2 2 o 1446.082 1425.134 147.91 2.66829 2.57 2 0 3 2 o 9826.765 8935.969 -95.48 2.59439 7.63 2 0 3 1 o 9826.765 8935.969 -95.48 2.59439 7.63 0 7 0 2 o 10672.176 11301.074 0.00 2.54471 4.90 0 7 0 1 o 10672.176 11301.074 0.00 2.54471 4.90 2 2 3 1 o 6209.435 5219.278 5.77 2.49086 8.96 2 2 3 2 o 6209.435 5219.278 5.77 2.49086 8.96 1 7 0 2 o 517.808 431.669 0.00 2.46014 0.43 1 7 0 1 o 517.808 431.669 0.00 2.46014 0.43 1 6 2 1 o 2529.365 2609.819 -91.30 2.41763 3.86 1 6 2 2 o 2529.365 2609.819 -91.30 2.41763 3.86 4 0 0 1 o 2488.634 2087.190 180.00 2.40573 0.82 4 0 0 2 o 2488.634 2087.190 180.00 2.40573 0.82 4 1 0 1 o 457.278 549.020 0.00 2.38408 0.30 4 1 0 2 o 457.278 549.020 0.00 2.38408 0.30 1 7 1 1 o 428.539 462.235 -53.06 2.37735 0.66 1 7 1 2 o 428.539 462.235 -53.06 2.37735 0.66 2 3 3 2 o 1439.782 1549.423 -71.04 2.37736 1.92 2 3 3 1 o 1439.782 1549.423 -71.04 2.37736 1.92 4 0 1 2 o 818.082 1015.499 -169.94 2.32814 0.51 4 0 1 1 o 818.082 1015.499 -169.94 2.32814 0.51 4 1 1 2 o 1087.738 1500.349 -44.42 2.30851 1.32 4 1 1 1 o 1087.738 1500.349 -44.42 2.30851 1.32 0 1 4 1 o 1738.258 2384.121 -104.93 2.29125 1.04 0 1 4 2 o 1738.258 2384.121 -104.93 2.29125 1.04 3 4 2 2 o 590.057 352.270 78.80 2.26776 0.71 3 4 2 1 o 590.057 352.270 78.80 2.26776 0.71 4 2 1 1 o 1662.713 2459.720 158.68 2.25246 1.92 4 2 1 2 o 1662.713 2459.720 158.68 2.25246 1.92 2 4 3 1 o 883.345 1415.094 -48.36 2.24171 1.06 2 4 3 2 o 883.345 1415.094 -48.36 2.24171 1.06 0 8 0 1 o 452.989 440.556 180.00 2.22662 0.16 0 8 0 2 o 452.989 440.556 180.00 2.22662 0.16 2 6 2 1 o 1511.844 1532.858 111.63 2.21683 1.86 2 6 2 2 o 1511.844 1532.858 111.63 2.21683 1.86 3 1 3 2 o 2956.833 2794.211 15.16 2.20478 3.21 3 1 3 1 o 2956.833 2794.211 15.16 2.20478 3.21 3 6 0 1 o 5797.758 5800.297 -180.00 2.17882 3.42 3 6 0 2 o 5797.758 5800.297 -180.00 2.17882 3.42 4 3 1 1 o 1939.459 1628.289 -164.46 2.16748 2.09 4 3 1 2 o 1939.459 1628.289 -164.46 2.16748 2.09 0 3 4 2 o 1284.802 1698.888 -175.31 2.15318 0.68 0 3 4 1 o 1284.802 1698.888 -175.31 2.15318 0.68 4 0 2 2 o 923.121 987.604 155.18 2.13386 0.47 4 0 2 1 o 923.121 987.604 155.18 2.13386 0.47 3 6 1 1 o 1687.113 1971.367 63.26 2.12068 1.87 3 6 1 2 o 1687.113 1971.367 63.26 2.12068 1.87 1 8 1 2 o 696.592 599.540 158.37 2.11191 0.83 1 8 1 1 o 696.592 599.540 158.37 2.11191 0.83 1 3 4 1 o 701.706 541.396 149.56 2.10122 0.70 1 3 4 2 o 701.706 541.396 149.56 2.10122 0.70 2 0 4 1 o 3302.226 3080.064 106.85 2.08276 1.57 2 0 4 2 o 3302.226 3080.064 106.85 2.08276 1.57 4 4 1 2 o 395.392 585.950 161.63 2.06320 0.39 4 4 1 1 o 395.392 585.950 161.63 2.06320 0.39 2 1 4 2 o 330.502 442.540 111.91 2.06867 0.31 2 1 4 1 o 330.502 442.540 111.91 2.06867 0.31 0 4 4 1 o 638.743 731.937 -1.48 2.05085 0.31 0 4 4 2 o 638.743 731.937 -1.48 2.05085 0.31 2 7 2 2 o 2301.557 2430.873 91.27 2.02255 2.35 2 7 2 1 o 2301.557 2430.873 91.27 2.02255 2.35 2 2 4 2 o 654.948 696.196 165.14 2.02805 0.59 2 2 4 1 o 654.948 696.196 165.14 2.02805 0.59 0 8 2 2 o 1319.599 747.377 154.32 2.00589 0.68 0 8 2 1 o 1319.599 747.377 154.32 2.00589 0.68 3 4 3 1 o 1530.254 1227.115 8.79 1.98814 1.37 3 4 3 2 o 1530.254 1227.115 8.79 1.98814 1.37 2 8 1 1 o 232.162 133.728 58.96 1.97409 0.23 2 8 1 2 o 232.162 133.728 58.96 1.97409 0.23 1 8 2 1 o 1742.512 1207.219 21.82 1.96368 1.71 1 8 2 2 o 1742.512 1207.219 21.82 1.96368 1.71 2 6 3 1 o 451.575 316.648 -113.71 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514.583 0.00 1.27235 0.06 0 14 0 1 o 627.245 514.583 0.00 1.27235 0.06 7 5 1 1 o 155.763 153.033 42.04 1.27036 0.05 7 5 1 2 o 155.763 153.033 42.04 1.27036 0.05 1 3 7 2 o 600.901 550.698 151.19 1.27737 0.19 1 3 7 1 o 600.901 550.698 151.19 1.27737 0.19 2 13 2 2 o 168.517 208.881 78.92 1.26730 0.06 2 13 2 1 o 168.517 208.881 78.92 1.26730 0.06 1 10 5 2 o 397.008 350.053 147.09 1.27138 0.14 1 10 5 1 o 397.008 350.053 147.09 1.27138 0.14 2 7 6 2 o 68.844 64.444 -63.28 1.27091 0.02 2 7 6 1 o 68.844 64.444 -63.28 1.27091 0.02 7 4 2 2 o 316.753 373.300 -84.58 1.26348 0.10 7 4 2 1 o 316.753 373.300 -84.58 1.26348 0.10 2 0 7 2 o 311.046 223.505 108.87 1.27319 0.05 2 0 7 1 o 311.046 223.505 108.87 1.27319 0.05 1 14 0 1 o 59.668 64.284 0.00 1.26138 0.01 1 14 0 2 o 59.668 64.284 0.00 1.26138 0.01 4 3 6 2 o 61.994 80.561 32.01 1.26730 0.02 4 3 6 1 o 61.994 80.561 32.01 1.26730 0.02 2 1 7 2 o 219.933 230.057 -176.85 1.26995 0.07 2 1 7 1 o 219.933 230.057 -176.85 1.26995 0.07 3 13 0 1 o 547.048 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0 0 1 o 757.538 742.101 180.00 1.20286 0.06 8 0 0 2 o 757.538 742.101 180.00 1.20286 0.06 2 12 4 1 o 166.231 167.305 -163.04 1.20881 0.06 2 12 4 2 o 166.231 167.305 -163.04 1.20881 0.06 6 1 5 1 o 64.197 64.214 118.87 1.20858 0.02 6 1 5 2 o 64.197 64.214 118.87 1.20858 0.02 1 11 5 1 o 216.000 217.964 119.17 1.20838 0.07 1 11 5 2 o 216.000 217.964 119.17 1.20838 0.07 7 6 2 1 o 68.148 71.717 -171.69 1.20434 0.02 7 6 2 2 o 68.148 71.717 -171.69 1.20434 0.02 3 2 7 1 o 79.362 79.483 96.35 1.20957 0.02 3 2 7 2 o 79.362 79.483 96.35 1.20957 0.02 5 10 3 1 o 51.695 52.008 126.03 1.20342 0.02 5 10 3 2 o 51.695 52.008 126.03 1.20342 0.02 6 6 4 2 o 236.805 247.689 124.24 1.20425 0.07 6 6 4 1 o 236.805 247.689 124.24 1.20425 0.07 1 9 6 2 o 78.246 90.552 -49.36 1.20598 0.02 1 9 6 1 o 78.246 90.552 -49.36 1.20598 0.02 6 8 3 2 o 120.384 119.896 125.59 1.19879 0.04 6 8 3 1 o 120.384 119.896 125.59 1.19879 0.04 6 2 5 1 o 411.019 356.515 -125.22 1.20032 0.12 6 2 5 2 o 411.019 356.515 -125.22 1.20032 0.12 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