#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:01:26 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1167 $ #$URL: svn://localhost/testcod/cif/2/10/00/2100000.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100000 loop_ _publ_author_name 'Papoular, Robert J.' 'Allouchi, Hassan' 'Chagnes, Alexandre' 'Dzyabchenko, A.' 'Carr\'e, Bernard' 'Lemordant, Daniel' 'Agafonov, Viatcheslav' _publ_section_title ; X-ray powder diffraction structure determination of \g-butyrolactone at 180 K: phase-problem solution from the lattice energy minimization with two independent molecules ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science' _journal_page_first 312 _journal_page_last 320 _journal_paper_doi 10.1107/S0108768105005392 _journal_volume 61 _journal_year 2005 _chemical_formula_analytical 'C4 H6 O2' _chemical_formula_moiety 'C4 H6 O2' _chemical_formula_structural 'C4 H6 O2' _chemical_formula_sum 'C4 H6 O2' _chemical_formula_weight 86.08 _chemical_name_common 'gamma butyrolactone' _chemical_name_systematic '4-Hydroxybutyric acid gamma-Lactone' _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _audit_creation_date 2005-01-14T20:13 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2005-01-14T20:13 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 93.2908(17) _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 10.1282(4) _cell_length_b 10.2303(5) _cell_length_c 8.31325(35) _cell_measurement_temperature 180 _cell_volume 859.95(7) _computing_structure_refinement GSAS _diffrn_ambient_temperature 180 _diffrn_measurement_device_type 'INEL CPS 120' _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a1' _diffrn_radiation_wavelength 1.54056 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'INEL CPS 120' _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 1.33 _pd_block_id 2005-01-14T20:13|BL180|Agafonov_et_al|INEL_CPS_120 _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.029 _pd_meas_2theta_range_max 114.53201 _pd_meas_2theta_range_min 0.301 _pd_meas_number_of_points 3940 _pd_phase_name 'Butyrolactone ( BL1 phase ) @ T = 180 K' _pd_prep_cool_rate 6 _pd_prep_pressure 1atm _pd_prep_temperature 'cooled down from 300 to 180' _pd_proc_2theta_range_inc 0.029 _pd_proc_2theta_range_max 114.53305 _pd_proc_2theta_range_min 0.30205 _pd_proc_info_datetime 2005-01-14T20:13:04 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: -2.45382 2: 1.36696 3: -0.793512 4: 0.878383 5: 2.31191 6: 1.70787 ; _pd_proc_ls_peak_cutoff 0.00010 _pd_proc_ls_pref_orient_corr ; Spherical Harmonic ODF Spherical harmonic order= 10 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 -2 Coeff= -0.1928 Index = 2 0 0 Coeff= 0.4183 Index = 2 0 2 Coeff= 0.0753 Index = 4 0 -4 Coeff= 0.1166 Index = 4 0 -2 Coeff= 1.1450 Index = 4 0 0 Coeff= 0.2432 Index = 4 0 2 Coeff= 0.7345 Index = 4 0 4 Coeff= 0.6219 Index = 6 0 -6 Coeff= -1.9053 Index = 6 0 -4 Coeff= 1.2835 Index = 6 0 -2 Coeff= -0.3569 Index = 6 0 0 Coeff= -2.1792 Index = 6 0 2 Coeff= 0.2381 Index = 6 0 4 Coeff= 2.4571 Index = 6 0 6 Coeff= 0.9538 Index = 8 0 -8 Coeff= 0.9905 Index = 8 0 -6 Coeff= -0.0950 Index = 8 0 -4 Coeff= 1.6723 Index = 8 0 -2 Coeff= -1.9020 Index = 8 0 0 Coeff= 3.0183 Index = 8 0 2 Coeff= -0.7880 Index = 8 0 4 Coeff= 1.3471 Index = 8 0 6 Coeff= -1.1220 Index = 8 0 8 Coeff= 1.8006 Index = 10 0-10 Coeff= -0.5927 Index = 10 0 -8 Coeff= 1.0910 Index = 10 0 -6 Coeff= -0.3130 Index = 10 0 -4 Coeff= 1.6547 Index = 10 0 -2 Coeff= -1.0295 Index = 10 0 0 Coeff= 2.0994 Index = 10 0 2 Coeff= 0.2394 Index = 10 0 4 Coeff= -0.3914 Index = 10 0 6 Coeff= 0.3136 Index = 10 0 8 Coeff= 1.0738 Index = 10 0 10 Coeff= -0.8861 Prefered orientation correction range: Min= -0.40080, Max= 3.82007 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 220.927 #2(GV) = -88.488 #3(GW) = 20.788 #4(GP) = 0.000 #5(LX) = 1.657 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0000 #11(H/L) = 0.0000 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S040 ) = 0.0E+00 #15(S004 ) = 0.0E+00 #16(S220 ) = 0.0E+00 #17(S202 ) = 0.0E+00 #18(S022 ) = 0.0E+00 #19(S301 ) = 0.0E+00 #20(S103 ) = 0.0E+00 #21(S121 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0001 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0517 _pd_proc_ls_prof_wR_expected 0.0604 _pd_proc_ls_prof_wR_factor 0.0694 _pd_proc_number_of_points 3940 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.29 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_restraints 58 _refine_ls_R_Fsqd_factor 0.06663 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 2.266 _reflns_d_resolution_low 8.300 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min -3 _reflns_number_total 81 _cod_data_source_file lc5018sup1.cif _cod_data_source_block BL180_publ _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 2100000 _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+1/2,-z -1 -x,-y,-z -2 +x+1/2,-y+1/2,+z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1a 0.066(4) -0.0467(28) -0.2175(34) 1.0 Uiso 0.029(19) 4 O O2a 0.0181(33) 0.1653(20) -0.172(5) 1.0 Uiso 0.029(19) 4 C C1a 0.0417(28) 0.274(4) -0.064(5) 1.0 Uiso 0.029(19) 4 C C2a 0.1929(31) 0.253(4) -0.037(5) 1.0 Uiso 0.029(19) 4 C C3a 0.2165(21) 0.1087(35) -0.074(4) 1.0 Uiso 0.029(19) 4 C C4a 0.0842(23) 0.0518(31) -0.1389(24) 1.0 Uiso 0.029(19) 4 O O1b -0.0230(33) -0.421(4) -0.282(4) 1.0 Uiso 0.029(19) 4 O O2b 0.173(4) -0.5038(22) -0.349(5) 1.0 Uiso 0.029(19) 4 C C1b 0.283(6) -0.4863(24) -0.450(6) 1.0 Uiso 0.029(19) 4 C C2b 0.2844(34) -0.3350(25) -0.458(5) 1.0 Uiso 0.029(19) 4 C C3b 0.152(4) -0.2899(22) -0.399(5) 1.0 Uiso 0.029(19) 4 C C4b 0.075(4) -0.4133(24) -0.3592(28) 1.0 Uiso 0.029(19) 4 H H1a 0.026(5) 0.3693(25) -0.114(10) 1.0 Uiso 0.029(19) 4 H H2a -0.001(6) 0.266(8) 0.051(7) 1.0 Uiso 0.029(19) 4 H H3a 0.222(8) 0.273(7) 0.086(8) 1.0 Uiso 0.029(19) 4 H H4a 0.243(4) 0.314(4) -0.118(12) 1.0 Uiso 0.029(19) 4 H H5a 0.288(4) 0.101(5) -0.164(8) 1.0 Uiso 0.029(19) 4 H H6a 0.250(4) 0.058(5) 0.034(7) 1.0 Uiso 0.029(19) 4 H H1b 0.377(6) -0.518(6) -0.400(15) 1.0 Uiso 0.029(19) 4 H H2b 0.268(13) -0.522(7) -0.572(8) 1.0 Uiso 0.029(19) 4 H H3b 0.294(9) -0.305(7) -0.580(8) 1.0 Uiso 0.029(19) 4 H H4b 0.364(4) -0.300(5) -0.380(14) 1.0 Uiso 0.029(19) 4 H H5b 0.168(8) -0.232(6) -0.293(10) 1.0 Uiso 0.029(19) 4 H H6b 0.098(4) -0.236(7) -0.492(11) 1.0 Uiso 0.029(19) 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 O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C C 32.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C H 48.0 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 C1a O2a C4a 117.9(24) 1_555 . 1_555 N O2a C1a C2a 96.5(19) 1_555 . 1_555 N O2a C1a H1a 116.2(7) 1_555 . 1_555 N O2a C1a H2a 116.2(7) 1_555 . 1_555 N C2a C1a H1a 108.0(7) 1_555 . 1_555 N C2a C1a H2a 107.9(7) 1_555 . 1_555 N H1a C1a H2a 110.6(8) 1_555 . 1_555 N C1a C2a C3a 105.5(15) 1_555 . 1_555 N C1a C2a H3a 109.0(6) 1_555 . 1_555 N C1a C2a H4a 109.0(7) 1_555 . 1_555 N C3a C2a H3a 110.5(7) 1_555 . 1_555 N C3a C2a H4a 110.4(7) 1_555 . 1_555 N H3a C2a H4a 112.3(8) 1_555 . 1_555 N C2a C3a C4a 107.1(15) 1_555 . 1_555 N C2a C3a H5a 109.7(7) 1_555 . 1_555 N C2a C3a H6a 109.7(7) 1_555 . 1_555 N C4a C3a H5a 109.7(7) 1_555 . 1_555 N C4a C3a H6a 109.6(7) 1_555 . 1_555 N H5a C3a H6a 110.9(8) 1_555 . 1_555 N O1a C4a O2a 123.04(18) 1_555 . 1_555 N O1a C4a C3a 127.39(19) 1_555 . 1_555 N O2a C4a C3a 99.1(25) 1_555 . 1_555 N C1b O2b C4b 117.8(28) 1_555 . 1_555 N O2b C1b C2b 99.2(17) 1_555 . 1_555 N O2b C1b H1b 115.8(7) 1_555 . 1_555 N O2b C1b H2b 115.7(7) 1_555 . 1_555 N C2b C1b H1b 107.6(6) 1_555 . 1_555 N C2b C1b H2b 107.6(6) 1_555 . 1_555 N H1b C1b H2b 109.8(8) 1_555 . 1_555 N C1b C2b C3b 105.9(14) 1_555 . 1_555 N C1b C2b H3b 108.9(6) 1_555 . 1_555 N C1b C2b H4b 108.9(6) 1_555 . 1_555 N C3b C2b H3b 110.3(7) 1_555 . 1_555 N C3b C2b H4b 110.3(7) 1_555 . 1_555 N H3b C2b H4b 112.2(8) 1_555 . 1_555 N C2b C3b C4b 106.8(15) 1_555 . 1_555 N C2b C3b H5b 109.7(7) 1_555 . 1_555 N C2b C3b H6b 109.7(7) 1_555 . 1_555 N C4b C3b H5b 109.7(7) 1_555 . 1_555 N C4b C3b H6b 109.7(7) 1_555 . 1_555 N H5b C3b H6b 111.1(8) 1_555 . 1_555 N O1b C4b O2b 123.04(18) 1_555 . 1_555 N O1b C4b C3b 127.39(19) 1_555 . 1_555 N O2b C4b C3b 101.2(25) 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 O1a C4a 1.2099(8) . 1_555 N O2a C1a 1.4398(8) . 1_555 N O2a C3a 2.20(4) . 1_555 N O2a C4a 1.3600(8) . 1_555 N C1a O2a 1.4398(8) . 1_555 N C1a C2a 1.5495(8) . 1_555 N C1a H1a 1.073(4) . 1_555 N C1a H2a 1.073(4) . 1_555 N C2a C1a 1.5495(8) . 1_555 N C2a C3a 1.5294(8) . 1_555 N C2a H3a 1.068(4) . 1_555 N C2a H4a 1.068(4) . 1_555 N C3a O2a 2.20(4) . 1_555 N C3a C2a 1.5294(8) . 1_555 N C3a C4a 1.5297(8) . 1_555 N C3a H5a 1.072(4) . 1_555 N C3a H6a 1.072(4) . 1_555 N C4a O1a 1.2099(8) . 1_555 N C4a O2a 1.3600(8) . 1_555 N C4a C3a 1.5297(8) . 1_555 N O1b C4b 1.2099(8) . 1_555 N O2b C1b 1.4399(8) . 1_555 N O2b C4b 1.3600(8) . 1_555 N C1b O2b 1.4399(8) . 1_555 N C1b C2b 1.5495(8) . 1_555 N C1b H1b 1.075(4) . 1_555 N C1b H2b 1.075(4) . 1_555 N C2b C1b 1.5495(8) . 1_555 N C2b C3b 1.5293(8) . 1_555 N C2b H3b 1.068(4) . 1_555 N C2b H4b 1.068(4) . 1_555 N C3b C2b 1.5293(8) . 1_555 N C3b C4b 1.5298(8) . 1_555 N C3b H5b 1.072(4) . 1_555 N C3b H6b 1.072(4) . 1_555 N C4b O1b 1.2099(8) . 1_555 N C4b O2b 1.3600(8) . 1_555 N C4b C3b 1.5298(8) . 1_555 N H1a C1a 1.073(4) . 1_555 N H1a H2a 1.764(8) . 1_555 N H2a C1a 1.073(4) . 1_555 N H2a H1a 1.764(8) . 1_555 N H3a C2a 1.068(4) . 1_555 N H3a H4a 1.774(8) . 1_555 N H4a C2a 1.068(4) . 1_555 N H4a H3a 1.774(8) . 1_555 N H5a C3a 1.072(4) . 1_555 N H5a H6a 1.766(8) . 1_555 N H6a C3a 1.072(4) . 1_555 N H6a H5a 1.766(8) . 1_555 N H1b C1b 1.075(4) . 1_555 N H1b H2b 1.760(8) . 1_555 N H2b C1b 1.075(4) . 1_555 N H2b H1b 1.760(8) . 1_555 N H3b C2b 1.068(4) . 1_555 N H3b H4b 1.774(8) . 1_555 N H4b C2b 1.068(4) . 1_555 N H4b H3b 1.774(8) . 1_555 N H5b C3b 1.072(4) . 1_555 N H5b H6b 1.767(8) . 1_555 N H6b C3b 1.072(4) . 1_555 N H6b H5b 1.767(8) . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 5.0 . . . 2.0 . . . 4.0 . . . 0.0 . . . 7.0 . . . 5.0 . . . 6.0 . . . 4.0 . . . 3.0 . . . 2.0 . . . 4.0 . . . 5.0 . . . 1.0 . . . 2.0 . . . 1.0 . . . 0.0 . . . 1.0 . . . 1.0 . . . 2.0 . . . 3.0 . . . 3.0 . . . 3.0 . . . 4.0 . . . 3.0 . . . 4.0 . . . 2.0 . . . 3.0 . . . 2.0 . . . 6.0 . . . 3.0 . . . 1.0 . . . 1.0 . . . 5.0 . . . 3.0 . . . 2.0 . . . 1.0 . . . 3.0 . . . 3.0 . . . 3.0 . . . 5.0 . . . 4.0 . . . 2.0 . . . 7.0 . . . 3.0 . . . 4.0 . . . 2.0 . . . 2.0 . . . 6.0 . . . 3.0 . . . 4.0 . . . 2.0 . . . 4.0 . . . 1.0 . . . 0.0 . . . 5.0 . . . 7.0 . . . 3.0 . . . 2.0 . . . 3.0 . . . 3.0 . . . 3.0 . . . 3.0 . . . 4.0 . . . 3.0 . . . 1.0 . . . 0.0 . . . 2.0 . . . 4.0 . . . 5.0 . . . 5.0 . . . 3.0 . . . 0.0 . . . 0.0 . . . 3.0 . . . 2.0 . . . 3.0 . . . 3.0 . . . 1.0 . . . 5.0 . . . 9.0 . . . 2.0 . . . 4.0 . . . 4.0 . . . 3.0 . . . 1.0 . . . 3.0 . . . 2.0 . . . 5.0 . . . 14.0 . . . 20.0 . . . 19.0 . . . 37.0 . . . 31.0 . . . 28.0 . . . 25.0 . . . 32.0 . . . 31.0 . . . 30.0 . . . 31.0 . . . 26.0 . . . 24.0 . . . 30.0 . . . 25.0 . . . 38.0 . . . 54.0 . . . 47.0 . . . 66.0 . . . 54.0 . . . 49.0 . . . 52.0 . . . 64.0 . . . 51.0 . . . 52.0 . . . 73.0 . . . 61.0 . . . 56.0 . . . 69.0 . . . 70.0 . . . 61.0 . . . 64.0 . . . 72.0 . . . 88.0 . . . 73.0 . . . 68.0 . . . 83.0 . . . 83.0 . . . 95.0 . . . 109.0 . . . 78.0 . . . 83.0 . . . 98.0 . . . 93.0 . . . 105.0 . . . 105.0 . . . 109.0 . . . 98.0 . . . 95.0 . . . 100.0 . . . 105.0 . . . 118.0 . . . 96.0 . . . 124.0 . . . 141.0 . . . 131.0 . . . 100.0 . . . 112.0 . . . 147.0 . . . 111.0 . . . 118.0 . . . 122.0 . . . 114.0 . . . 128.0 . . . 125.0 . . . 137.0 . . . 141.0 . . . 124.0 . . . 122.0 . . . 136.0 . . . 134.0 . . . 122.0 . . . 140.0 . . . 136.0 . . . 139.0 . . . 126.0 . . . 139.0 . . . 140.0 . . . 147.0 . . . 136.0 . . . 132.0 . . . 140.0 . . . 165.0 . . . 136.0 . . . 119.0 . . . 137.0 . . . 133.0 . . . 143.0 . . . 162.0 . . . 149.0 . . . 139.0 . . . 146.0 . . . 132.0 . . . 144.0 . . . 142.0 . . . 127.0 . . . 154.0 . . . 135.0 . . . 141.0 . . . 159.0 . . . 159.0 . . . 158.0 . . . 148.0 . . . 142.0 . . . 148.0 . . . 140.0 . . . 146.0 . . . 161.0 . . . 168.0 . . . 167.0 . . . 168.0 . . . 180.0 . . . 167.0 . . . 172.0 . . . 176.0 . . . 163.0 . . . 150.0 . . . 177.0 . . . 180.0 . . . 179.0 . . . 152.0 . . . 158.0 . . . 182.0 . . . 167.0 . . . 164.0 . . . 154.0 . . . 170.0 . . . 201.0 . . . 199.0 . . . 203.0 . . . 206.0 . . . 222.0 . . . 235.0 . . . 228.0 . . . 220.0 . . . 212.0 . . . 236.0 . . . 247.0 . . . 245.0 . . . 243.0 . . . 237.0 . . . 206.0 . . . 241.0 . . . 205.0 . . . 220.0 . . . 265.0 . . . 240.0 . . . 213.0 . . . 250.0 . . . 221.0 . . . 245.0 . . . 267.0 . . . 238.0 . . . 230.0 . . . 239.0 . . . 209.0 . . . 241.0 . . . 245.0 . . . 246.0 . . . 246.0 . . . 216.0 . . . 232.0 . . . 224.0 . . . 231.0 . . . 225.0 . . . 240.0 . . . 255.0 . . . 217.0 . . . 230.0 . . . 262.0 . . . 230.0 . . . 239.0 . . . 214.0 . . . 222.0 . . . 282.0 . . . 274.0 . . . 228.0 . . . 230.0 . . . 222.0 . . . 234.0 . . . 259.0 . . . 218.0 . . . 223.0 . . . 221.0 . . . 243.0 . . . 260.0 . . . 215.0 . . . 224.0 . . . 235.0 . . . 239.0 . . . 247.0 . . . 207.0 . . . 237.0 . . . 231.0 . . . 217.0 . . . 216.0 . . . 235.0 . . . 234.0 . . . 211.0 . . . 219.0 . . . 221.0 . . . 224.0 . . . 221.0 . . . 207.0 . . . 214.0 . . . 237.0 . . . 222.0 . . . 271.0 . . . 217.0 . . . 228.0 . . . 264.0 . . . 227.0 . . . 214.0 . . . 224.0 . . . 228.0 . . . 249.0 . . . 211.0 . . . 207.0 . . . 251.0 . . . 230.0 . . . 213.0 . . . 219.0 . . . 223.0 . . . 237.0 . . . 240.0 . . . 217.0 . . . 244.0 . . . 234.0 . . . 209.0 . . . 225.0 . . . 236.0 . . . 245.0 . . . 223.0 . . . 227.0 . . . 228.0 . . . 215.0 . . . 238.0 . . . 241.0 . . . 219.0 . . . 215.0 . . . 228.0 . . . 235.0 . . . 236.0 . . . 249.0 . . . 257.0 . . . 236.0 . . . 242.0 . . . 220.0 0.002247 225.90117 -4.88161 187.0 0.002427 225.98148 -4.84608 212.0 0.002288 226.06110 -4.81110 235.0 0.002174 226.14005 -4.77666 226.0 0.002217 226.21837 -4.74272 224.0 0.002227 226.22087 -4.70922 217.0 0.002262 226.09976 -4.67611 220.0 0.002247 225.97803 -4.64331 229.0 0.002203 225.85565 -4.61073 242.0 0.002141 225.73267 -4.57822 235.0 0.002174 225.60909 -4.54559 222.0 0.002237 225.48488 -4.51299 233.0 0.002183 225.36006 -4.47916 234.0 0.002179 225.23466 -4.44388 207.0 0.002315 225.10867 -4.40610 196.0 0.002375 224.98212 -4.36397 220.0 0.002247 224.85497 -4.31279 215.0 0.002273 224.72728 -4.22864 224.0 0.002227 224.59901 -3.97811 234.0 0.002179 224.47020 -3.10083 219.0 0.002252 224.34084 -0.92870 199.0 0.002358 224.21094 2.07818 231.0 0.002193 224.08051 3.30420 212.0 0.002288 223.94954 1.23418 266.0 0.002037 223.81807 -1.65955 228.0 0.002208 223.65662 -3.34504 190.0 0.002410 223.48341 -3.90924 223.0 0.002232 223.30972 -4.03496 214.0 0.002278 223.13551 -4.05881 209.0 0.002304 222.96083 -4.06192 236.0 0.002169 222.78568 -4.05803 228.0 0.002208 222.61003 -4.05040 225.0 0.002222 222.43393 -4.04052 224.0 0.002227 222.25735 -4.02929 210.0 0.002299 222.08034 -4.01726 222.0 0.002237 221.90288 -4.00477 243.0 0.002137 221.72495 -3.99206 209.0 0.002304 221.54659 -3.97929 222.0 0.002237 221.36778 -3.96658 234.0 0.002179 221.18857 -3.95400 193.0 0.002392 221.00893 -3.94161 202.0 0.002342 220.82886 -3.92945 229.0 0.002203 220.64841 -3.91756 193.0 0.002392 220.46754 -3.90595 237.0 0.002165 220.28627 -3.89464 212.0 0.002288 220.10461 -3.88365 243.0 0.002137 219.92256 -3.87299 226.0 0.002217 219.74014 -3.86265 237.0 0.002165 219.55733 -3.85265 233.0 0.002183 219.37416 -3.84299 231.0 0.002193 219.19063 -3.83367 223.0 0.002232 219.00673 -3.82469 238.0 0.002160 218.82248 -3.81606 252.0 0.002096 218.63789 -3.80778 219.0 0.002252 218.45296 -3.79984 224.0 0.002227 218.26768 -3.79225 217.0 0.002262 218.08206 -3.78501 238.0 0.002160 217.89613 -3.77813 242.0 0.002141 217.70987 -3.77160 243.0 0.002137 217.52330 -3.76545 241.0 0.002146 217.33643 -3.75724 242.0 0.002141 217.14922 -3.75178 216.0 0.002268 216.96173 -3.74672 216.0 0.002268 216.77396 -3.74210 216.0 0.002268 216.58588 -3.73794 223.0 0.002232 216.39752 -3.73431 254.0 0.002088 216.20886 -3.73126 249.0 0.002110 216.01996 -3.72892 228.0 0.002208 215.83075 -3.72744 217.0 0.002262 215.64130 -3.72706 227.0 0.002212 215.45158 -3.72818 240.0 0.002151 215.26163 -3.73142 230.0 0.002198 215.07140 -3.73797 218.0 0.002257 214.88092 -3.75096 253.0 0.002092 214.69020 -3.78750 241.0 0.002146 214.49925 -3.94231 222.0 0.002237 214.30806 -4.52210 217.0 0.002262 214.11665 -5.89019 211.0 0.002294 213.92500 -7.55335 198.0 0.002364 213.73315 -7.83131 234.0 0.002179 213.54108 -6.35438 209.0 0.002304 213.34880 -4.79621 217.0 0.002262 213.67735 -4.02543 203.0 0.002336 214.11430 -3.79519 227.0 0.002212 214.55103 -3.73938 220.0 0.002247 214.98753 -3.71976 200.0 0.002353 215.42392 -3.70855 241.0 0.002146 215.86006 -3.70105 232.0 0.002188 216.29607 -3.69583 211.0 0.002294 216.73186 -3.69215 217.0 0.002262 217.16747 -3.68954 221.0 0.002242 217.60297 -3.68772 228.0 0.002208 218.03825 -3.68650 197.0 0.002370 218.47342 -3.68574 206.0 0.002320 218.90839 -3.68536 225.0 0.002222 219.34322 -3.68528 201.0 0.002347 219.77792 -3.68545 209.0 0.002304 220.21245 -3.68582 227.0 0.002212 220.64688 -3.68635 212.0 0.002288 221.08113 -3.68702 210.0 0.002299 221.51527 -3.68780 227.0 0.002212 221.94930 -3.68920 233.0 0.002183 222.38318 -3.69007 228.0 0.002208 222.81696 -3.69096 244.0 0.002132 223.25060 -3.69182 225.0 0.002222 223.68411 -3.69263 220.0 0.002247 224.11757 -3.69333 222.0 0.002237 224.55087 -3.69387 220.0 0.002247 224.98413 -3.69418 221.0 0.002242 225.41722 -3.69420 230.0 0.002198 225.85023 -3.69381 238.0 0.002160 226.28319 -3.69289 208.0 0.002309 226.71602 -3.69128 227.0 0.002212 227.14880 -3.68875 216.0 0.002268 227.58147 -3.68502 229.0 0.002203 228.01407 -3.67966 242.0 0.002141 228.44661 -3.67209 215.0 0.002273 228.87906 -3.66147 204.0 0.002331 229.31146 -3.64653 202.0 0.002342 229.74377 -3.62531 236.0 0.002169 230.17603 -3.59460 230.0 0.002195 230.48576 -3.54893 229.0 0.002197 230.77585 -3.47659 219.0 0.002243 231.06586 -3.32807 224.0 0.002215 231.35583 -2.79801 233.0 0.002169 231.64575 -0.59051 217.0 0.002244 231.93565 5.80149 220.0 0.002225 232.22548 16.01304 260.0 0.002041 232.51530 21.50003 243.0 0.002111 232.80507 15.11929 248.0 0.002087 233.09480 5.01357 245.0 0.002097 233.38454 -0.94156 233.0 0.002148 233.67421 -2.91719 219.0 0.002211 233.96390 -3.39219 230.0 0.002156 234.25356 -3.53740 221.0 0.002196 234.54317 -3.61513 229.0 0.002155 234.83281 -3.66776 243.0 0.002089 235.12241 -3.09084 231.0 0.002139 235.41203 -3.10139 237.0 0.002109 235.70161 -3.10494 229.0 0.002143 235.99121 -3.10334 219.0 0.002187 236.28082 -3.09775 230.0 0.002132 236.57040 -3.08890 234.0 0.002111 236.86003 -3.07730 240.0 0.002082 237.14963 -3.06327 244.0 0.002062 237.43927 -3.04701 240.0 0.002076 237.72890 -3.02821 243.0 0.002061 238.01855 -3.00781 248.0 0.002037 238.30824 -2.98537 234.0 0.002094 238.59793 -2.96089 223.0 0.002140 238.88763 -2.93432 220.0 0.002151 239.17740 -2.90557 240.0 0.002060 239.46715 -2.87455 255.0 0.001995 239.75697 -2.84113 249.0 0.002017 240.04678 -2.80518 244.0 0.002035 240.33665 -2.76653 281.0 0.001890 240.62656 -2.72498 234.0 0.002071 240.91650 -2.68033 234.0 0.002068 241.20650 -2.63232 260.0 0.001960 241.49652 -2.58069 255.0 0.001977 241.78659 -2.25192 232.0 0.002068 242.07672 -2.18385 254.0 0.001976 242.36688 -2.11075 255.0 0.001969 242.65710 -2.03214 232.0 0.002060 242.94739 -1.94753 250.0 0.001983 243.23772 -1.85633 233.0 0.002050 243.52812 -1.75788 236.0 0.002035 243.81856 -1.65146 244.0 0.002000 244.09839 -1.53620 237.0 0.002027 244.35016 -1.41118 253.0 0.001962 244.60199 -1.27528 246.0 0.001989 244.85391 -1.12724 255.0 0.001953 245.10588 -0.96564 245.0 0.001990 245.35794 -0.78878 243.0 0.001997 245.61003 -0.59476 244.0 0.001992 245.86224 -0.38131 277.0 0.001869 246.11452 -0.14575 251.0 0.001963 246.36687 0.11501 244.0 0.001989 246.61931 0.40471 252.0 0.001957 246.87181 0.72773 253.0 0.001952 247.12439 1.08938 239.0 0.002006 247.37709 1.49613 220.0 0.002084 247.62985 1.95571 232.0 0.002032 247.88272 2.47782 251.0 0.001956 248.13565 3.16027 233.0 0.002026 248.38869 3.84860 242.0 0.001989 248.64183 4.64525 267.0 0.001894 248.89505 5.57427 273.0 0.001871 249.14838 6.66712 240.0 0.001993 249.40179 7.96483 256.0 0.001931 249.65530 9.52257 256.0 0.001930 249.90894 11.42428 262.0 0.001907 250.16263 13.75629 268.0 0.001884 250.41646 16.67540 241.0 0.001984 250.67038 20.39653 246.0 0.001964 250.92441 25.24353 298.0 0.001781 251.17856 31.71800 301.0 0.001771 251.43279 40.63989 290.0 0.001805 251.68716 53.40821 320.0 0.001711 251.94162 72.88345 417.0 0.001467 252.19618 110.19213 632.0 0.001115 252.45090 235.96686 1236.0 0.000666 252.70567 773.00220 2880.0 0.0003179 252.96060 2398.07080 5391.0 0.0001768 253.21564 5077.57910 6903.0 0.0001395 253.47079 6524.99805 4967.0 0.0001911 253.72607 4799.76904 2106.0 0.000422 253.98143 2164.63086 834.0 0.000908 254.23697 680.28674 454.0 0.001387 254.49258 214.58189 315.0 0.001717 254.74834 106.88567 273.0 0.001850 255.00421 73.38416 277.0 0.001836 255.26022 55.53199 282.0 0.001818 255.51636 44.05114 281.0 0.001820 255.77261 36.37376 282.0 0.001816 256.02899 31.22974 273.0 0.001845 256.28549 27.91391 261.0 0.001886 256.54211 26.04805 283.0 0.001810 256.79892 25.47429 267.0 0.001863 257.05579 26.22354 272.0 0.001845 257.31277 28.54077 300.0 0.001754 257.56998 32.99702 319.0 0.001696 257.82724 40.94693 361.0 0.001583 258.08469 58.38396 497.0 0.001302 258.34222 123.78065 834.0 0.000905 258.59991 402.75055 1507.0 0.000562 258.85776 1201.68201 2638.0 0.0003437 259.11572 2404.79272 3086.0 0.0002978 259.37381 2874.93506 2225.0 0.000400 259.63205 1962.70715 1079.0 0.000740 259.89041 829.60657 471.0 0.001344 260.14896 252.39088 318.0 0.001691 260.40756 84.05122 290.0 0.001775 260.66638 45.06097 258.0 0.001881 260.92529 31.52614 264.0 0.001859 261.18436 23.79205 265.0 0.001854 261.44357 18.65083 292.0 0.001765 261.70294 15.08305 278.0 0.001809 261.96243 12.55563 267.0 0.001845 262.22205 10.76146 249.0 0.001907 262.48181 9.52022 295.0 0.001752 262.74173 8.73203 286.0 0.001779 263.00180 8.35570 282.0 0.001791 263.26202 8.40290 279.0 0.001800 263.52237 8.94829 286.0 0.001777 263.78284 10.16307 292.0 0.001757 264.04349 12.43720 269.0 0.001830 264.30426 17.34942 268.0 0.001833 264.56522 35.13368 351.0 0.001590 264.82626 112.99612 571.0 0.001178 265.08746 348.81497 906.0 0.000844 265.34885 730.56580 1236.0 0.000660 265.61035 916.83740 1025.0 0.000767 265.87201 652.00165 549.0 0.001207 266.13379 283.86853 346.0 0.001599 266.39572 88.91547 285.0 0.001771 266.65784 37.29730 298.0 0.001730 266.92004 46.70089 327.0 0.001646 267.18246 81.18469 371.0 0.001535 267.44495 100.72328 373.0 0.001529 267.70761 74.11249 317.0 0.001672 267.97046 34.22246 287.0 0.001759 268.23340 11.74719 314.0 0.001679 268.49652 4.39061 294.0 0.001736 268.75977 2.30803 261.0 0.001841 269.02316 1.37241 287.0 0.001756 269.28671 0.73925 296.0 0.001728 269.55042 0.25998 293.0 0.001736 269.81424 -0.11709 259.0 0.001844 270.07825 -0.42133 284.0 0.001762 270.34235 -0.67166 291.0 0.001739 270.60666 -0.88079 248.0 0.001879 270.87103 -1.05758 286.0 0.001753 271.13562 -1.82174 309.0 0.001684 271.40033 -1.93383 264.0 0.001821 271.66516 -2.02910 261.0 0.001830 271.93018 -2.11027 295.0 0.001722 272.19531 -2.13803 283.0 0.001758 272.46060 -2.19565 284.0 0.001754 272.72604 -2.24423 284.0 0.001753 272.99158 -2.28483 286.0 0.001746 273.25732 -2.31831 296.0 0.001715 273.52316 -2.34535 270.0 0.001794 273.78915 -2.36651 281.0 0.001759 274.05530 -2.38221 293.0 0.001722 274.32156 -2.39281 301.0 0.001697 274.58801 -2.39855 283.0 0.001750 274.85455 -2.39963 280.0 0.001758 275.12125 -2.39616 274.0 0.001776 275.38809 -2.28666 278.0 0.001763 275.84290 -2.27115 278.0 0.001761 276.31952 -2.25093 322.0 0.001634 276.79626 -2.22585 283.0 0.001744 277.27316 -2.19571 271.0 0.001780 277.75018 -2.16022 263.0 0.001804 278.22733 -2.11900 268.0 0.001787 278.70465 -2.34184 288.0 0.001724 279.18207 -2.27991 289.0 0.001720 279.65964 -2.21082 280.0 0.001746 280.13733 -2.13367 266.0 0.001789 280.61511 -2.04738 265.0 0.001791 281.09314 -1.95058 278.0 0.001749 281.57120 -1.84165 285.0 0.001726 282.04950 -1.71853 298.0 0.001687 282.52783 -1.57869 312.0 0.001647 283.00632 -1.41894 321.0 0.001622 283.48495 -1.23520 296.0 0.001690 283.96371 -1.02228 288.0 0.001712 284.44260 -0.77336 310.0 0.001649 284.92160 -0.47955 310.0 0.001648 285.40076 -0.12882 316.0 0.001631 285.88004 0.29527 324.0 0.001609 286.35944 0.81550 294.0 0.001689 286.83896 1.46461 269.0 0.001762 287.31860 2.49320 304.0 0.001659 287.79837 3.57440 288.0 0.001703 288.27829 5.01927 296.0 0.001679 288.75827 7.01471 307.0 0.001648 289.23843 9.88863 312.0 0.001633 289.71869 14.36094 328.0 0.001590 290.19907 23.60898 396.0 0.001434 290.67963 58.75130 490.0 0.001263 291.16019 205.04866 840.0 0.000876 291.64096 598.19745 1329.0 0.000613 292.12180 1123.37903 1535.0 0.000544 292.60275 1219.04333 1152.0 0.000687 293.08383 754.09912 691.0 0.001006 293.56503 318.19708 482.0 0.001273 294.04636 174.12956 452.0 0.001322 294.52777 182.67729 464.0 0.001301 295.00931 160.86557 362.0 0.001499 295.49097 89.65919 305.0 0.001638 295.97269 35.94222 309.0 0.001627 296.45459 14.95124 315.0 0.001610 296.93652 9.21976 336.0 0.001556 297.41861 7.39419 341.0 0.001543 297.90082 6.60026 325.0 0.001582 298.38309 6.38549 296.0 0.001656 298.86548 6.70971 309.0 0.001621 299.34796 7.70985 315.0 0.001604 299.83054 10.41638 330.0 0.001565 300.31326 19.68907 341.0 0.001538 300.79602 60.48117 439.0 0.001336 301.27896 182.03183 686.0 0.001004 301.76190 370.26743 773.0 0.000923 302.24496 443.88452 595.0 0.001104 302.72818 299.12988 421.0 0.001366 303.21143 125.20511 357.0 0.001496 303.69482 40.91521 307.0 0.001616 304.17825 18.53888 349.0 0.001512 304.66180 15.00290 367.0 0.001471 305.14545 15.84589 318.0 0.001584 305.62918 19.43003 331.0 0.001551 306.11301 31.03768 405.0 0.001391 306.59689 83.84206 556.0 0.001149 307.08087 280.99435 810.0 0.000889 307.56494 704.12787 1320.0 0.000612 308.04910 1087.45349 1522.0 0.000544 308.53336 941.32452 907.0 0.000818 309.01764 474.65369 477.0 0.001261 309.50201 157.68573 395.0 0.001405 309.98651 47.95312 316.0 0.001580 310.47104 22.59933 337.0 0.001528 310.95569 15.73753 321.0 0.001565 311.44040 12.48227 381.0 0.001430 311.92514 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150.0 . . . 161.0 . . . 169.0 . . . 170.0 . . . 158.0 . . . 152.0 . . . 168.0 . . . 171.0 . . . 154.0 . . . 148.0 . . . 162.0 . . . 144.0 . . . 150.0 . . . 158.0 . . . 132.0 . . . 169.0 . . . 168.0 . . . 157.0 . . . 167.0 . . . 174.0 . . . 152.0 . . . 142.0 . . . 165.0 . . . 169.0 . . . 149.0 . . . 176.0 . . . 159.0 . . . 150.0 . . . 138.0 . . . 147.0 . . . 148.0 . . . 146.0 . . . 147.0 . . . 148.0 . . . 157.0 . . . 145.0 . . . 150.0 . . . 161.0 . . . 131.0 . . . 157.0 . . . 165.0 . . . 159.0 . . . 149.0 . . . 162.0 . . . 158.0 . . . 161.0 . . . 191.0 . . . 156.0 . . . 147.0 . . . 132.0 . . . 153.0 . . . 153.0 . . . 141.0 . . . 172.0 . . . 180.0 . . . 171.0 . . . 162.0 . . . 138.0 . . . 135.0 . . . 166.0 . . . 149.0 . . . 166.0 . . . 154.0 . . . 160.0 . . . 167.0 . . . 144.0 . . . 188.0 . . . 163.0 . . . 155.0 . . . 177.0 . . . 168.0 . . . 156.0 . . . 162.0 . . . 168.0 . . . 158.0 . . . 156.0 . . . 175.0 . . . 172.0 . . . 164.0 . . . 158.0 . . . 150.0 . . . 165.0 . . . 188.0 . . . 159.0 . . . 160.0 . . . 152.0 . . . 153.0 . . . 170.0 . . . 159.0 . . . 154.0 . . . 181.0 . . . 196.0 . . . 183.0 . . . 177.0 . . . 158.0 . . . 169.0 . . . 162.0 . . . 178.0 . . . 160.0 . . . 154.0 . . . 162.0 . . . 178.0 . . . 176.0 . . . 143.0 . . . 148.0 . . . 147.0 . . . 139.0 . . . 172.0 . . . 138.0 . . . 141.0 . . . 176.0 . . . 166.0 . . . 154.0 . . . 149.0 . . . 144.0 . . . 138.0 . . . 143.0 . . . 151.0 . . . 153.0 . . . 159.0 . . . 172.0 . . . 196.0 . . . 155.0 . . . 131.0 . . . 182.0 . . . 189.0 . . . 144.0 . . . 152.0 . . . 153.0 . . . 150.0 . . . 161.0 . . . 173.0 . . . 170.0 . . . 159.0 . . . 158.0 . . . 168.0 . . . 162.0 . . . 179.0 . . . 181.0 . . . 161.0 . . . 173.0 . . . 166.0 . . . 175.0 . . . 147.0 . . . 158.0 . . . 166.0 . . . 165.0 . . . 155.0 . . . 166.0 . . . 166.0 . . . 136.0 . . . 157.0 . . . 155.0 . . . 160.0 . . . 162.0 . . . 159.0 . . . 148.0 . . . 167.0 . . . 164.0 . . . 165.0 . . . 151.0 . . . 168.0 . . . 168.0 . . . 154.0 . . . 157.0 . . . 175.0 . . . 164.0 . . . 150.0 . . . 148.0 . . . 162.0 . . . 168.0 . . . 149.0 . . . 154.0 . . . 152.0 . . . 162.0 . . . 140.0 . . . 137.0 . . . 156.0 . . . 165.0 . . . 154.0 . . . 161.0 . . . 167.0 . . . 143.0 . . . 174.0 . . . 158.0 . . . 170.0 . . . 150.0 . . . 159.0 . . . 171.0 . . . 164.0 . . . 165.0 . . . 161.0 . . . 143.0 . . . 154.0 . . . 161.0 . . . 166.0 . . . 162.0 . . . 129.0 . . . 189.0 . . . 152.0 . . . 145.0 . . . 172.0 . . . 157.0 . . . 140.0 . . . 172.0 . . . 174.0 . . . 170.0 . . . 162.0 . . . 154.0 . . . 166.0 . . . 173.0 . . . 155.0 . . . 160.0 . . . 162.0 . . . 173.0 . . . 148.0 . . . 124.0 . . . 168.0 . . . 181.0 . . . 179.0 . . . 143.0 . . . 184.0 . . . 151.0 . . . 142.0 . . . 144.0 . . . 151.0 . . . 171.0 . . . 155.0 . . . 146.0 . . . 176.0 . . . 186.0 . . . 141.0 . . . 156.0 . . . 153.0 . . . 174.0 . . . 165.0 . . . 166.0 . . . 156.0 . . . 155.0 . . . 142.0 . . . 154.0 . . . 180.0 . . . 155.0 . . . 140.0 . . . 188.0 . . . 158.0 . . . 150.0 . . . 155.0 . . . 171.0 . . . 140.0 . . . 167.0 . . . 155.0 . . . 160.0 . . . 165.0 . . . 172.0 . . . 159.0 . . . 148.0 . . . 155.0 . . . 171.0 . . . 172.0 . . . 150.0 . . . 150.0 . . . 167.0 . . . 159.0 . . . 136.0 . . . 163.0 . . . 158.0 . . . 148.0 . . . 164.0 . . . 142.0 . . . 161.0 . . . 159.0 . . . 172.0 . . . 167.0 . . . 167.0 . . . 159.0 . . . 151.0 . . . 159.0 . . . 169.0 . . . 158.0 . . . 157.0 . . . 168.0 . . . 166.0 . . . 193.0 . . . 160.0 . . . 155.0 . . . 179.0 . . . 190.0 . . . 156.0 . . . 167.0 . . . 161.0 . . . 147.0 . . . 147.0 . . . 126.0 . . . 150.0 . . . 171.0 . . . 174.0 . . . 165.0 . . . 140.0 . . . 149.0 . . . 142.0 . . . 167.0 . . . 174.0 . . . 169.0 . . . 153.0 . . . 163.0 . . . 165.0 . . . 158.0 . . . 153.0 . . . 161.0 . . . 164.0 . . . 170.0 . . . 180.0 . . . 176.0 . . . 156.0 . . . 152.0 . . . 189.0 . . . 179.0 . . . 178.0 . . . 174.0 . . . 175.0 . . . 159.0 . . . 158.0 . . . 155.0 . . . 160.0 . . . 174.0 . . . 155.0 . . . 139.0 . . . 162.0 . . . 165.0 . . . 127.0 . . . 161.0 . . . 168.0 . . . 167.0 . . . 148.0 . . . 165.0 . . . 151.0 . . . 154.0 . . . 148.0 . . . 155.0 . . . 169.0 . . . 166.0 . . . 150.0 . . . 157.0 . . . 171.0 . . . 162.0 . . . 155.0 . . . 138.0 . . . 153.0 . . . 142.0 . . . 150.0 . . . 143.0 . . . 158.0 . . . 163.0 . . . 189.0 . . . 164.0 . . . 159.0 . . . 160.0 . . . 168.0 . . . 169.0 . . . 147.0 . . . 168.0 . . . 176.0 . . . 153.0 . . . 162.0 . . . 139.0 . . . 171.0 . . . 173.0 . . . 177.0 . . . 153.0 . . . 178.0 . . . 170.0 . . . 164.0 . . . 163.0 . . . 167.0 . . . 159.0 . . . 140.0 . . . 170.0 . . . 188.0 . . . 171.0 . . . 164.0 . . . 158.0 . . . 154.0 . . . 174.0 . . . 159.0 . . . 167.0 . . . 147.0 . . . 166.0 . . . 153.0 . . . 168.0 . . . 162.0 . . . 169.0 . . . 177.0 . . . 154.0 . . . 152.0 . . . 144.0 . . . 153.0 . . . 150.0 . . . 157.0 . . . 150.0 . . . 159.0 . . . 155.0 . . . 163.0 . . . 180.0 . . . 145.0 . . . 150.0 . . . 170.0 . . . 169.0 . . . 156.0 . . . 164.0 . . . 175.0 . . . 167.0 . . . 137.0 . . . 166.0 . . . 166.0 . . . 160.0 . . . 144.0 . . . 153.0 . . . 155.0 . . . 157.0 . . . 164.0 . . . 159.0 . . . 134.0 . . . 157.0 . . . 166.0 . . . 130.0 . . . 162.0 . . . 158.0 . . . 167.0 . . . 152.0 . . . 144.0 . . . 159.0 . . . 178.0 . . . 175.0 . . . 149.0 . . . 149.0 . . . 152.0 . . . 157.0 . . . 178.0 . . . 168.0 . . . 157.0 . . . 157.0 . . . 159.0 . . . 157.0 . . . 161.0 . . . 170.0 . . . 169.0 . . . 161.0 . . . 145.0 . . . 157.0 . . . 173.0 . . . 170.0 . . . 173.0 . . . 166.0 . . . 150.0 . . . 169.0 . . . 151.0 . . . 135.0 . . . 164.0 . . . 143.0 . . . 148.0 . . . 138.0 . . . 179.0 . . . 171.0 . . . 158.0 . . . 173.0 . . . 149.0 . . . 137.0 . . . 168.0 . . . 160.0 . . . 148.0 . . . 154.0 . . . 147.0 . . . 159.0 . . . 142.0 . . . 160.0 . . . 157.0 . . . 153.0 . . . 148.0 . . . 158.0 . . . 135.0 . . . 144.0 . . . 148.0 . . . 162.0 . . . 159.0 . . . 142.0 . . . 158.0 . . . 166.0 . . . 151.0 . . . 160.0 . . . 146.0 . . . 136.0 . . . 174.0 . . . 165.0 . . . 152.0 . . . 149.0 . . . 157.0 . . . 143.0 . . . 159.0 . . . 176.0 . . . 144.0 . . . 143.0 . . . 153.0 . . . 145.0 . . . 151.0 . . . 160.0 . . . 152.0 . . . 159.0 . . . 141.0 . . . 144.0 . . . 142.0 . . . 158.0 . . . 157.0 . . . 152.0 . . . 153.0 . . . 146.0 . . . 134.0 . . . 147.0 . . . 157.0 . . . 160.0 . . . 144.0 . . . 137.0 . . . 163.0 . . . 128.0 . . . 147.0 . . . 150.0 . . . 138.0 . . . 141.0 . . . 146.0 . . . 159.0 . . . 167.0 . . . 149.0 . . . 141.0 . . . 150.0 . . . 157.0 . . . 171.0 . . . 156.0 . . . 156.0 . . . 137.0 . . . 147.0 . . . 164.0 . . . 161.0 . . . 138.0 . . . 158.0 . . . 154.0 . . . 139.0 . . . 140.0 . . . 151.0 . . . 164.0 . . . 175.0 . . . 166.0 . . . 157.0 . . . 144.0 . . . 148.0 . . . 176.0 . . . 153.0 . . . 166.0 . . . 180.0 . . . 141.0 . . . 160.0 . . . 140.0 . . . 148.0 . . . 150.0 . . . 145.0 . . . 181.0 . . . 152.0 . . . 182.0 . . . 153.0 . . . 134.0 . . . 131.0 . . . 159.0 . . . 141.0 . . . 152.0 . . . 157.0 . . . 160.0 . . . 155.0 . . . 147.0 . . . 143.0 . . . 138.0 . . . 135.0 . . . 142.0 . . . 147.0 . . . 146.0 . . . 160.0 . . . 151.0 . . . 136.0 . . . 144.0 . . . 141.0 . . . 151.0 . . . 146.0 . . . 138.0 . . . 162.0 . . . 157.0 . . . 142.0 . . . 134.0 . . . 144.0 . . . 145.0 . . . 131.0 . . . 154.0 . . . 134.0 . . . 172.0 . . . 137.0 . . . 151.0 . . . 143.0 . . . 137.0 . . . 121.0 . . . 127.0 . . . 142.0 . . . 150.0 . . . 129.0 . . . 132.0 . . . 145.0 . . . 149.0 . . . 148.0 . . . 141.0 . . . 131.0 . . . 137.0 . . . 136.0 . . . 136.0 . . . 127.0 . . . 129.0 . . . 168.0 . . . 168.0 . . . 155.0 . . . 134.0 . . . 171.0 . . . 156.0 . . . 177.0 . . . 146.0 . . . 137.0 . . . 140.0 . . . 129.0 . . . 139.0 . . . 158.0 . . . 150.0 . . . 150.0 . . . 140.0 . . . 151.0 . . . 132.0 . . . 135.0 . . . 136.0 . . . 131.0 . . . 140.0 . . . 145.0 . . . 149.0 . . . 132.0 . . . 146.0 . . . 150.0 . . . 151.0 . . . 156.0 . . . 154.0 . . . 136.0 . . . 134.0 . . . 154.0 . . . 140.0 . . . 159.0 . . . 118.0 . . . 156.0 . . . 130.0 . . . 140.0 . . . 131.0 . . . 174.0 . . . 156.0 . . . 120.0 . . . 149.0 . . . 149.0 . . . 132.0 . . . 141.0 . . . 144.0 . . . 152.0 . . . 157.0 . . . 138.0 . . . 134.0 . . . 137.0 . . . 169.0 . . . 157.0 . . . 141.0 . . . 141.0 . . . 132.0 . . . 150.0 . . . 147.0 . . . 145.0 . . . 156.0 . . . 146.0 . . . 133.0 . . . 135.0 . . . 144.0 . . . 146.0 . . . 140.0 . . . 150.0 . . . 160.0 . . . 155.0 . . . 148.0 . . . 145.0 . . . 161.0 . . . 142.0 . . . 172.0 . . . 142.0 . . . 137.0 . . . 166.0 . . . 164.0 . . . 153.0 . . . 154.0 . . . 160.0 . . . 163.0 . . . 152.0 . . . 139.0 . . . 146.0 . . . 142.0 . . . 169.0 . . . 165.0 . . . 146.0 . . . 160.0 . . . 169.0 . . . 150.0 . . . 150.0 . . . 160.0 . . . 162.0 . . . 159.0 . . . 153.0 . . . 141.0 . . . 153.0 . . . 171.0 . . . 179.0 . . . 164.0 . . . 158.0 . . . 165.0 . . . 171.0 . . . 161.0 . . . 156.0 . . . 158.0 . . . 166.0 . . . 161.0 . . . 140.0 . . . 147.0 . . . 143.0 . . . 162.0 . . . 170.0 . . . 166.0 . . . 139.0 . . . 155.0 . . . 173.0 . . . 146.0 . . . 159.0 . . . 156.0 . . . 158.0 . . . 148.0 . . . 164.0 . . . 178.0 . . . 143.0 . . . 177.0 . . . 161.0 . . . 138.0 . . . 177.0 . . . 146.0 . . . 180.0 . . . 160.0 . . . 177.0 . . . 147.0 . . . 152.0 . . . 170.0 . . . 144.0 . . . 157.0 . . . 161.0 . . . 143.0 . . . 154.0 . . . 176.0 . . . 159.0 . . . 169.0 . . . 160.0 . . . 154.0 . . . 160.0 . . . 117.0 . . . 165.0 . . . 178.0 . . . 187.0 . . . 190.0 . . . 181.0 . . . 165.0 . . . 153.0 . . . 162.0 . . . 183.0 . . . 183.0 . . . 154.0 . . . 158.0 . . . 177.0 . . . 187.0 . . . 173.0 . . . 153.0 . . . 158.0 . . . 161.0 . . . 168.0 . . . 165.0 . . . 185.0 . . . 173.0 . . . 185.0 . . . 174.0 . . . 165.0 . . . 158.0 . . . 169.0 . . . 171.0 . . . 164.0 . . . 173.0 . . . 174.0 . . . 150.0 . . . 149.0 . . . 176.0 . . . 176.0 . . . 153.0 . . . 145.0 . . . 163.0 . . . 176.0 . . . 168.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 o 7.130 1.031 180.00 8.29955 0.85 1 1 0 o -468.896 54.763 0.00 7.19154 0.59 0 1 1 o 0.000 7.297 180.00 6.44526 0.00 1 1 -1 o 1845.507 1855.934 0.00 5.54829 100.00 1 1 1 o 855.953 847.109 0.00 5.32843 44.93 0 2 0 o 645.072 641.843 0.00 5.11513 14.10 2 0 0 o 52.280 48.258 0.00 5.05576 1.56 1 2 0 o 2842.559 2682.794 180.00 4.56434 20.26 2 1 0 o 306.388 317.775 180.00 4.53249 2.34 2 0 -1 o 1038.031 1034.897 180.00 4.43225 6.74 0 2 1 o 2183.646 2068.764 180.00 4.35454 17.60 2 0 1 o 14434.563 13760.325 0.00 4.21165 34.01 0 0 2 o 76.149 71.038 0.00 4.14977 2.20 2 1 -1 o 2167.450 2170.657 180.00 4.06696 40.03 1 2 -1 o 1235.663 1254.605 180.00 4.04392 12.27 1 2 1 o 3034.895 3032.065 0.00 3.95638 30.41 2 1 1 o 1179.286 1189.303 180.00 3.89453 21.91 0 1 2 o 8620.881 8711.804 0.00 3.84545 26.60 1 1 -2 o 4227.453 4348.163 180.00 3.65956 18.10 2 2 0 o 0.000 13.240 0.00 3.59577 0.00 1 1 2 o 4298.766 4432.156 0.00 3.53241 20.58 2 2 -1 o 336.947 327.101 180.00 3.34968 2.87 2 0 -2 o 8509.914 8585.985 180.00 3.30193 22.01 2 2 1 o 623.584 641.666 0.00 3.25136 6.63 1 3 0 o 0.146 0.137 180.00 3.23128 0.00 0 2 2 o 3337.881 3322.142 180.00 3.22263 42.65 3 1 0 o 4.692 5.688 180.00 3.20124 0.04 0 3 1 o 1050.401 1022.765 180.00 3.15422 5.32 2 1 -2 o 918.203 924.328 180.00 3.14231 4.33 2 0 2 o 6066.722 5986.157 180.00 3.12097 16.91 1 2 -2 o 555.867 562.400 180.00 3.11084 13.15 3 1 -1 o 907.212 853.217 180.00 3.04299 11.66 1 2 2 o 1011.050 1002.386 180.00 3.03161 9.45 1 3 -1 o 177.290 180.258 0.00 3.02997 0.65 1 3 1 o 9.633 2.024 180.00 2.99261 0.03 2 1 2 o 84.882 41.834 180.00 2.98515 1.05 3 1 1 o 1457.327 1237.048 0.00 2.93355 5.24 2 3 0 o -176.622 30.871 0.00 2.82711 0.08 3 2 0 o 631.111 341.227 0.00 2.81444 1.06 2 2 -2 o 433.556 449.847 180.00 2.77414 5.37 0 0 3 o 6.328 9.155 0.00 2.76652 0.08 3 2 -1 o 457.656 465.849 180.00 2.70509 3.65 2 3 -1 o 2753.277 2835.801 0.00 2.70272 5.10 0 1 3 o 335.102 359.399 0.00 2.67059 2.29 2 2 2 o 495.531 502.919 180.00 2.66421 5.93 2 3 1 o 827.081 899.903 180.00 2.65027 0.90 0 3 2 o 235.885 255.125 0.00 2.63465 1.42 3 2 1 o 789.549 794.299 0.00 2.62734 4.52 1 1 -3 o 1519.450 1505.238 180.00 2.61812 2.25 3 1 -2 o 1159.891 1141.342 180.00 2.60429 3.92 1 3 -2 o 0.244 9.581 180.00 2.57250 0.00 0 4 0 o 1488.377 1473.460 0.00 2.55757 7.37 1 1 3 o 6850.789 6963.966 180.00 2.54743 10.98 4 0 0 o 2289.709 2207.407 0.00 2.52788 15.48 1 3 2 o 435.161 436.168 0.00 2.52715 2.12 2 0 -3 o 1496.771 1760.635 180.00 2.48781 1.64 1 4 0 o 24.202 62.275 0.00 2.47948 0.18 3 1 2 o 0.599 1.313 180.00 2.47039 0.00 4 0 -1 o 47.631 62.915 0.00 2.45785 0.28 4 1 0 o 50.179 46.562 0.00 2.45407 0.35 0 4 1 o 39.070 112.642 180.00 2.44415 0.19 0 2 3 o 14.121 3.295 0.00 2.43341 0.03 2 1 -3 o 1745.610 133.987 180.00 2.41736 0.63 3 3 0 o 0.000 25.027 0.00 2.39718 0.00 1 2 -3 o 34.332 31.283 0.00 2.39351 0.19 4 1 -1 o 557.463 540.175 180.00 2.38984 5.05 1 4 -1 o 918.532 873.853 180.00 2.38495 3.84 3 2 -2 o 119.931 114.004 0.00 2.38293 0.68 4 0 1 o 1731.655 1659.830 0.00 2.38042 2.34 2 3 -2 o 70.154 50.541 180.00 2.37213 0.50 2 0 3 o 0.000 47.532 0.00 2.37031 0.00 1 4 1 o 730.017 690.599 180.00 2.36661 2.23 1 2 3 o 124.109 29.147 0.00 2.33915 0.23 3 3 -1 o 698.016 695.445 180.00 2.32852 1.89 4 1 1 o 62.761 160.770 0.00 2.31848 0.11 2 1 3 o 173.147 306.077 0.00 2.30914 0.23 2 3 2 o 55.579 39.582 0.00 2.30230 0.31 2 4 0 o 709.880 627.522 180.00 2.28217 1.12 3 2 2 o 10.874 15.030 0.00 2.27907 0.09 3 3 1 o 74.670 128.315 0.00 2.27838 0.17 4 2 0 o 42.237 57.310 180.00 2.26624 0.07