# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'William Jones' _publ_contact_author_email WJ10@CAM.AC.UK _publ_section_title ; Predicting Stoichiometry and Structure of Solvates ; loop_ _publ_author_name 'William Jones' 'Aurora Cruz Cabeza' 'Graeme M Day' 'Laszlo Fabian' 'Tomislav Friscic' 'Shyam Karki' # Attachment 'predicted_structure.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_frm_0001 _database_code_depnum_ccdc_archive 'CCDC 753170' #TrackingRef 'predicted_structure.cif' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.0907 _cell_length_b 12.9686 _cell_length_c 9.2368 _cell_angle_alpha 94.0829 _cell_angle_beta 112.577 _cell_angle_gamma 104.714 _cell_volume 534.8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.781852 0.105281 0.970548 C6 C 0.6437 0.177572 0.889132 C1 C 0.568095 0.220799 1.12439 C7 C 0.709709 0.148236 1.19849 C2 C 0.829445 0.0829217 1.12458 C8 C 0.557104 0.230558 1.35217 N2 N 0.530973 0.235254 0.972013 N4 N 0.69944 0.15567 1.3467 N3 N 0.473511 0.271972 1.21949 C9 C 0.821924 0.0962273 1.4712 C3 C 0.38493 0.312816 0.895756 O4 O 0.62336 0.18849 0.754908 O1 O 0.956371 0.0161021 1.17875 H11 H 0.854056 0.0676516 0.914401 H1 H 0.520513 0.250514 1.44613 H12 H 1.04367 0.118277 1.51222 H2 H 0.741285 0.016933 1.42734 H3 H 0.763902 0.112841 1.55936 H4 H 0.23979 0.277822 0.784377 H5 H 0.280971 0.334147 0.958909 H6 H 0.535255 0.378156 0.89293 C4 C 0.804695 0.560033 0.688433 C5 C 0.939979 0.468799 0.705818 O2 O 0.759604 0.610059 0.579487 H7 H 0.795165 0.401739 0.708874 H8 H 1.12117 0.486982 0.808713 H9 H 0.993069 0.455609 0.614902 O3 O 0.733203 0.581892 0.813404 H10 H 0.655227 0.635283 0.793958 #END # Attachment 'refined_structure.cif' data_TB_AcOH _database_code_depnum_ccdc_archive 'CCDC 753171' #TrackingRef 'refined_structure.cif' _pd_block_id TB_AcOH _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2009-08-03T12:16 _audit_author_name 'Laszlo Fabian' _refine_special_details ; Bond lengths and angles were restrained to values taken from the predicted structure. Planar group restraints were applied for both the theobromine and acetic acid molecules. A single isotropic displacement parameter was used for each atom of a molecule. ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _computing_structure_refinement GSAS _computing_structure_solution 'refinement of predicted structure' _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 1/\s(Y~obs~)^2^ _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_constraints 2 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _refine_ls_number_parameters 115 _refine_ls_goodness_of_fit_all 0.95 _refine_ls_number_restraints 93 _refine_ls_matrix_type full _pd_char_colour ? # use ICDD colour descriptions _pd_char_particle_morphology 'fine powder' _chemical_name_systematic ; ? ; _chemical_name_common 'theobromine acetic acid' _chemical_formula_moiety 'C7 H8 N4 O2, C2 H4 O2' _chemical_formula_sum 'C9 H12 N4 O4' _chemical_formula_weight 240.22 _cell_formula_units_Z 2 _chemical_melting_point ? _exptl_crystal_F_000 252 _exptl_crystal_density_diffrn 1.471 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _cell_measurement_temperature 298 _pd_phase_name 'predicted theobromine acetic acid' _cell_length_a 5.2185(4) _cell_length_b 8.2901(8) _cell_length_c 12.9358(11) _cell_angle_alpha 95.827(6) _cell_angle_beta 96.854(6) _cell_angle_gamma 100.333(8) _cell_volume 542.27(10) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z -1 -x,-y,-z _reflns_number_total 393 _reflns_limit_h_min 0 _reflns_limit_h_max 3 _reflns_limit_k_min -6 _reflns_limit_k_max 6 _reflns_limit_l_min -9 _reflns_limit_l_max 9 _reflns_d_resolution_high 1.428 _reflns_d_resolution_low 12.741 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 O1 0.2468(12) 1.1853(8) 0.0179(5) 1.0 Uiso 0.0189(17) 2 C C2 0.3745(9) 1.1218(7) 0.08452(32) 1.0 Uiso 0.0189(17) 2 N N3 0.2833(11) 0.9567(7) 0.1081(4) 1.0 Uiso 0.0189(17) 2 C C4 0.4015(11) 0.8629(6) 0.1787(4) 1.0 Uiso 0.0189(17) 2 O O5 0.2957(13) 0.7198(8) 0.1896(5) 1.0 Uiso 0.0189(17) 2 N N6 0.6516(10) 0.9401(7) 0.23112(34) 1.0 Uiso 0.0189(17) 2 C C7 0.7912(16) 0.8493(9) 0.3038(5) 1.0 Uiso 0.0189(17) 2 C C8 0.7574(9) 1.1036(7) 0.21627(31) 1.0 Uiso 0.0189(17) 2 C C9 0.6275(8) 1.1901(7) 0.14598(34) 1.0 Uiso 0.0189(17) 2 N N10 0.7909(10) 1.3444(7) 0.1537(4) 1.0 Uiso 0.0189(17) 2 C C11 0.7410(14) 1.4825(7) 0.0971(6) 1.0 Uiso 0.0189(17) 2 C C12 1.0053(12) 1.3393(8) 0.2232(5) 1.0 Uiso 0.0189(17) 2 N N13 0.9930(10) 1.1942(9) 0.2626(4) 1.0 Uiso 0.0189(17) 2 H H14 0.1231(13) 0.9030(11) 0.0724(7) 1.0 Uiso 0.0189(17) 2 H H15 0.717(21) 0.7291(23) 0.287(5) 1.0 Uiso 0.0189(17) 2 H H16 0.980(4) 0.873(17) 0.295(7) 1.0 Uiso 0.0189(17) 2 H H17 0.770(22) 0.885(16) 0.3778(6) 1.0 Uiso 0.0189(17) 2 H H18 0.760(22) 1.458(10) 0.0219(18) 1.0 Uiso 0.0189(17) 2 H H19 0.871(15) 1.583(4) 0.129(5) 1.0 Uiso 0.0189(17) 2 H H20 0.559(9) 1.501(12) 0.102(8) 1.0 Uiso 0.0189(17) 2 H H21 1.1535(16) 1.4346(12) 0.2418(8) 1.0 Uiso 0.0189(17) 2 C C22 0.2249(17) 0.7040(10) 0.4773(7) 1.0 Uiso 0.0217(28) 2 C C23 0.4378(13) 0.6997(6) 0.5652(4) 1.0 Uiso 0.0217(28) 2 O O24 0.4522(16) 0.5856(9) 0.6178(6) 1.0 Uiso 0.0217(28) 2 O O25 0.6277(13) 0.8421(8) 0.5800(6) 1.0 Uiso 0.0217(28) 2 H H26 0.150(23) 0.5902(17) 0.443(7) 1.0 Uiso 0.0217(28) 2 H H27 0.298(14) 0.774(14) 0.425(4) 1.0 Uiso 0.0217(28) 2 H H28 0.084(16) 0.756(19) 0.5048(26) 1.0 Uiso 0.0217(28) 2 H H29 0.7461(19) 0.8283(12) 0.6305(10) 1.0 Uiso 0.0217(28) 2 # MOLECULAR GEOMETRY 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 C2 1.243(4) . 1_555 N C2 N3 1.4422(34) . 1_555 N C2 C9 1.4442(33) . 1_555 N N3 C4 1.414(4) . 1_555 N N3 H14 0.918(5) . 1_555 N C4 O5 1.245(4) . 1_555 N C4 N6 1.4051(34) . 1_555 N N6 C7 1.469(4) . 1_555 N N6 C8 1.4100(33) . 1_555 N C7 H15 0.994(5) . 1_555 N C7 H16 0.992(5) . 1_555 N C7 H17 0.998(5) . 1_555 N C8 C9 1.4003(31) . 1_555 N C8 N13 1.355(4) . 1_555 N C9 N10 1.3915(34) . 1_555 N N10 C11 1.465(4) . 1_555 N N10 C12 1.359(4) . 1_555 N C11 H18 0.994(5) . 1_555 N C11 H19 0.993(5) . 1_555 N C11 H20 0.994(5) . 1_555 N C12 N13 1.3473(34) . 1_555 N C12 H21 0.989(5) . 1_555 N C22 C23 1.500(4) . 1_555 N C22 H26 0.991(5) . 1_555 N C22 H27 0.997(5) . 1_555 N C22 H28 0.998(5) . 1_555 N C23 O24 1.228(4) . 1_555 N C23 O25 1.379(4) . 1_555 N O25 H29 0.875(5) . 1_555 N 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 O1 C2 N3 121.88(15) 1_555 . 1_555 N O1 C2 C9 128.51(10) 1_555 . 1_555 N N3 C2 C9 109.58(12) 1_555 . 1_555 N C2 N3 C4 130.16(16) 1_555 . 1_555 N C2 N3 H14 115.75(15) 1_555 . 1_555 N C4 N3 H14 114.08(10) 1_555 . 1_555 N N3 C4 O5 122.08(15) 1_555 . 1_555 N N3 C4 N6 115.00(10) 1_555 . 1_555 N O5 C4 N6 122.85(14) 1_555 . 1_555 N C4 N6 C7 118.48(10) 1_555 . 1_555 N C4 N6 C8 119.70(11) 1_555 . 1_555 N C7 N6 C8 121.77(13) 1_555 . 1_555 N N6 C7 H15 109.2(16) 1_555 . 1_555 N N6 C7 H16 107.8(14) 1_555 . 1_555 N N6 C7 H17 110.5(17) 1_555 . 1_555 N H15 C7 H16 110.6(10) 1_555 . 1_555 N H15 C7 H17 108.8(28) 1_555 . 1_555 N H16 C7 H17 109.92(15) 1_555 . 1_555 N N6 C8 C9 122.11(12) 1_555 . 1_555 N N6 C8 N13 126.23(11) 1_555 . 1_555 N C9 C8 N13 111.62(8) 1_555 . 1_555 N C2 C9 C8 123.33(8) 1_555 . 1_555 N C2 C9 N10 131.63(9) 1_555 . 1_555 N C8 C9 N10 105.03(12) 1_555 . 1_555 N C9 N10 C11 126.56(16) 1_555 . 1_555 N C9 N10 C12 105.93(8) 1_555 . 1_555 N C11 N10 C12 127.51(14) 1_555 . 1_555 N N10 C11 H18 109.9(17) 1_555 . 1_555 N N10 C11 H19 108.4(9) 1_555 . 1_555 N N10 C11 H20 110.3(7) 1_555 . 1_555 N H18 C11 H19 109.9(20) 1_555 . 1_555 N H18 C11 H20 108.6(9) 1_555 . 1_555 N H19 C11 H20 109.8(10) 1_555 . 1_555 N N10 C12 N13 113.45(15) 1_555 . 1_555 N N10 C12 H21 121.87(16) 1_555 . 1_555 N N13 C12 H21 124.68(24) 1_555 . 1_555 N C8 N13 C12 103.93(14) 1_555 . 1_555 N C23 C22 H26 109.7(11) 1_555 . 1_555 N C23 C22 H27 109.8(26) 1_555 . 1_555 N C23 C22 H28 110.08(22) 1_555 . 1_555 N H26 C22 H27 110.0(9) 1_555 . 1_555 N H26 C22 H28 110.1(5) 1_555 . 1_555 N H27 C22 H28 107.13(16) 1_555 . 1_555 N C22 C23 O24 126.33(19) 1_555 . 1_555 N C22 C23 O25 111.33(10) 1_555 . 1_555 N O24 C23 O25 122.33(25) 1_555 . 1_555 N C23 O25 H29 105.61(15) 1_555 . 1_555 N _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _diffrn_source_type ? _diffrn_radiation_monochromator 'Ni filter' _diffrn_measurement_device_type 'Philips XPert Pro' _diffrn_detector RTMS _diffrn_detector_type XCelerator # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet 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 8.0 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 18.0 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 N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C H 24.0 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 _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.675 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _pd_proc_ls_prof_R_factor 0.0366 _pd_proc_ls_prof_wR_factor 0.0458 _pd_proc_ls_prof_wR_expected 0.0503 _refine_ls_R_Fsqd_factor 0.07343 _pd_proc_ls_background_function ; GSAS Background function number 1 with 15 terms. Shifted Chebyshev function of 1st kind 1: 364.774 2: -350.010 3: 151.446 4: -82.2394 5: 75.2331 6: -65.7097 7: 33.7880 8: -9.35992 9: 12.0753 10: -17.2547 11: 14.5767 12: 0.402687 13: -1.26523 14: 0.895312 15: 3.58290 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.95350 h=-1.000 k= 1.000 l= 3.000 Prefered orientation correction range: Min= 0.93107, Max= 1.15354 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 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. #1(GU) = 898.552 #2(GV) = 0.000 #3(GW) = 22.619 #4(GP) = 0.000 #5(LX) = 10.982 #6(LY) = 0.000 #7(S/L) = 0.0149 #8(H/L) = 0.0200 #9(trns) = 0.00 #10(shft)= -8.3005 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2009-08-03T12:16:11 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 5.01637 _pd_meas_2theta_range_max 65.43594 _pd_meas_2theta_range_inc 0.01675 _pd_proc_2theta_range_min 5.01637 _pd_proc_2theta_range_max 65.43594 _pd_proc_2theta_range_inc 0.01675 loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1166(37) 0.000735 1177. 1180. 1149(36) 0.000757 1172. 1175. 1162(37) 0.000740 1166. 1169. 1147(36) 0.000760 1161. 1164. 1158(37) 0.000746 1155. 1158. 1162(37) 0.000740 1150. 1153. 1143(36) 0.000766 1145. 1148. 1109(35) 0.000814 1139.3 1142.3 1130(36) 0.000783 1134. 1137. 1128(36) 0.000786 1129. 1132. 1128(36) 0.000786 1124. 1127. 1105(35) 0.000820 1118.6 1121.8 1113(35) 0.000807 1113. 1117. 1111(35) 0.000810 1108. 1112. 1117(35) 0.000801 1104. 1107. 1086(34) 0.000849 1098.6 1102.0 1088(34) 0.000845 1093.7 1097.2 1094(35) 0.000835 1088.9 1092.5 1067(34) 0.000878 1084.1 1087.7 1069(34) 0.000875 1079.3 1083.1 1075(34) 0.000865 1074.6 1078.4 1077(34) 0.000862 1070.0 1073.9 1055(33) 0.000899 1065.3 1069.3 1057(33) 0.000895 1060.8 1064.8 1042(33) 0.000921 1056.2 1060.4 1057(33) 0.000895 1051.7 1056.0 1044(33) 0.000917 1047.3 1051.6 1042(33) 0.000921 1042.9 1047.3 1026(32) 0.000950 1038.5 1043.1 1024(32) 0.000953 1034.2 1038.8 1010(32) 0.000980 1029.9 1034.7 1020(32) 0.000961 1025.6 1030.5 1028(33) 0.000946 1021.4 1026.4 1014(32) 0.000972 1017.2 1022.4 1018(32) 0.000965 1013.1 1018.3 1012(32) 0.000977 1009.0 1014.4 1008(32) 0.000984 1004.9 1010.4 1000(32) 0.001000 1000.9 1006.6 1014(32) 0.000972 996.9 1002.7 1014(32) 0.000972 993.0 998.9 986(31) 0.001014 989.1 995.2 988(31) 0.001012 985.2 991.4 1008(32) 0.000984 981.3 987.8 988(31) 0.001012 977.5 984.1 988(31) 0.001012 973.7 980.5 968(31) 0.001033 970.0 977.0 992(32) 0.001008 966.3 973.5 980(31) 0.001020 962.6 970.0 966(31) 0.001035 958.9 966.6 956(31) 0.001045 955.3 963.2 966(31) 0.001035 951.7 959.8 974(31) 0.001027 948.2 956.5 964(31) 0.001037 944.7 953.3 955(31) 0.001047 941.2 950.1 931(31) 0.001074 937.7 946.9 941(31) 0.001063 934.3 943.8 941(31) 0.001063 930.9 940.7 949(31) 0.001054 927.5 937.7 924(30) 0.001083 924.2 934.7 937(31) 0.001067 920.9 931.7 939(31) 0.001065 917.6 928.9 935(31) 0.001069 914.4 926.0 943(31) 0.001060 911.2 923.2 918(30) 0.001090 908.0 920.5 929(30) 0.001076 904.8 917.8 937(31) 0.001067 901.7 915.2 935(31) 0.001069 898.6 912.7 916(30) 0.001092 895.5 910.2 918(30) 0.001090 892.4 907.7 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438.3 441(21) 0.002268 435.0 438.0 416(20) 0.002403 434.7 437.7 419(20) 0.002389 434.4 437.4 425(21) 0.002352 434.1 437.1 430(21) 0.002325 433.8 436.8 432(21) 0.002316 433.5 436.5 430(21) 0.002325 433.2 436.2 444(21) 0.002255 432.9 435.9 438(21) 0.002283 432.6 435.6 440(21) 0.002274 432.3 435.4 432(21) 0.002316 431.9 435.1 432(21) 0.002316 431.6 434.8 428(21) 0.002338 431.3 434.5 432(21) 0.002316 431.0 434.3 434(21) 0.002303 430.7 434.0 425(21) 0.002352 430.4 433.7 426(21) 0.002345 430.1 433.5 440(21) 0.002274 429.8 433.2 429(21) 0.002332 429.5 433.0 419(20) 0.002389 429.2 432.7 423(21) 0.002368 428.9 432.5 429(21) 0.002332 428.6 432.3 425(21) 0.002352 428.3 432.0 421(21) 0.002375 428.0 431.8 426(21) 0.002345 427.7 431.6 426(21) 0.002345 427.4 431.4 426(21) 0.002345 427.1 431.2 434(21) 0.002303 426.8 431.0 424(21) 0.002359 426.5 430.8 423(21) 0.002368 426.2 430.6 419(20) 0.002389 425.9 430.4 421(21) 0.002375 425.7 430.2 419(20) 0.002389 425.4 430.1 433(21) 0.002309 425.1 429.9 424(21) 0.002359 424.8 429.8 421(21) 0.002375 424.5 429.7 429(21) 0.002332 424.2 429.5 423(21) 0.002368 423.9 429.4 423(21) 0.002368 423.6 429.4 413(20) 0.002419 423.3 429.3 420(20) 0.002382 423.0 429.2 425(21) 0.002352 422.8 429.2 437(21) 0.002289 422.5 429.2 407(20) 0.002456 422.2 429.2 423(21) 0.002368 421.9 429.2 421(21) 0.002375 421.6 429.3 421(21) 0.002375 421.3 429.8 417(20) 0.002396 421.1 429.9 413(20) 0.002419 420.8 430.1 421(21) 0.002375 420.5 430.5 424(21) 0.002359 420.2 430.7 426(21) 0.002345 419.9 431.1 436(21) 0.002296 419.7 431.6 438(21) 0.002283 419.4 432.1 430(21) 0.002325 419.1 432.8 420(20) 0.002382 418.8 433.6 428(21) 0.002338 418.6 434.6 421(21) 0.002375 418.3 436.0 437(21) 0.002289 418.0 437.7 426(21) 0.002345 417.7 440.0 432(21) 0.002316 417.5 442.9 438(21) 0.002283 417.2 446.8 464(22) 0.002155 416.9 451.9 461(21) 0.002169 416.7 458.5 477(22) 0.002095 416.4 466.9 489(22) 0.002047 416.1 477.4 506(22) 0.001979 415.8 490.3 526(23) 0.001902 415.6 505.6 557(24) 0.001797 415.3 523.5 567(24) 0.001764 415.1 543.4 598(24) 0.001674 414.8 564.9 634(25) 0.001578 414.5 586.8 661(26) 0.001513 414.3 607.8 671(26) 0.001491 414.0 625.9 686(26) 0.001459 413.7 640.0 676(26) 0.001480 413.5 648.1 676(26) 0.001480 413.2 648.7 659(26) 0.001516 413.0 641.5 646(25) 0.001548 412.7 627.4 604(25) 0.001656 412.5 608.1 594(24) 0.001682 412.2 586.0 560(24) 0.001788 411.9 563.2 546(23) 0.001831 411.7 541.0 500(22) 0.002000 411.4 520.6 491(22) 0.002035 411.2 502.5 473(22) 0.002112 410.9 487.1 471(22) 0.002126 410.7 474.2 462(22) 0.002163 410.4 463.8 449(21) 0.002227 410.2 455.6 454(21) 0.002202 409.9 449.3 436(21) 0.002296 409.7 444.4 432(21) 0.002316 409.4 440.8 434(21) 0.002303 409.2 438.2 438(21) 0.002283 409.0 436.2 417(20) 0.002396 408.7 434.8 426(21) 0.002345 408.5 433.9 416(20) 0.002403 408.2 433.2 419(20) 0.002389 408.0 432.9 432(21) 0.002316 407.8 432.7 421(21) 0.002375 407.5 433.0 426(21) 0.002345 407.3 433.3 419(20) 0.002389 407.0 433.8 425(21) 0.002352 406.8 434.5 420(20) 0.002382 406.6 435.4 417(20) 0.002396 406.3 436.8 419(20) 0.002389 406.1 438.4 425(21) 0.002352 405.9 440.3 429(21) 0.002332 405.6 442.9 442(21) 0.002261 405.4 446.1 441(21) 0.002268 405.2 450.3 445(21) 0.002248 405.0 455.8 461(21) 0.002169 404.7 463.0 460(21) 0.002175 404.5 472.4 476(22) 0.002100 404.3 484.7 490(22) 0.002040 404.1 500.6 521(23) 0.001919 403.8 520.7 557(24) 0.001797 403.6 545.9 576(24) 0.001736 403.4 576.7 624(25) 0.001603 403.2 613.4 679(26) 0.001472 402.9 655.9 740(27) 0.001352 402.7 703.4 792(28) 0.001263 402.5 754.5 884(30) 0.001131 402.3 807.0 931(31) 0.001074 402.1 857.6 998(32) 0.001002 401.9 902.3 1012(32) 0.000977 401.6 937.1 1006(32) 0.000988 401.4 957.7 988(31) 0.001012 401.2 961.0 958(31) 0.001043 401.0 945.9 906(30) 0.001104 400.8 914.0 850(29) 0.001176 400.6 869.8 806(28) 0.001240 400.4 818.2 750(27) 0.001333 400.2 764.2 721(27) 0.001387 400.0 711.4 650(25) 0.001539 399.8 662.4 616(25) 0.001623 399.6 618.8 578(24) 0.001732 399.4 581.4 552(24) 0.001811 399.2 550.4 527(23) 0.001897 399.0 525.7 503(22) 0.001989 398.8 506.6 477(22) 0.002095 398.6 492.6 468(22) 0.002137 398.4 482.8 458(21) 0.002182 398.2 476.7 468(22) 0.002137 398.0 473.4 456(21) 0.002194 397.8 472.3 442(21) 0.002261 397.6 472.8 450(21) 0.002221 397.4 474.3 464(22) 0.002155 397.2 476.0 480(22) 0.002083 397.0 477.4 468(22) 0.002137 396.8 477.8 464(22) 0.002155 396.6 476.6 466(22) 0.002143 396.4 473.7 465(22) 0.002149 396.3 469.3 453(21) 0.002208 396.1 463.8 456(21) 0.002194 395.9 457.7 442(21) 0.002261 395.7 451.4 444(21) 0.002255 395.5 445.4 436(21) 0.002296 395.3 439.8 434(21) 0.002303 395.2 434.9 430(21) 0.002325 395.0 430.5 421(21) 0.002375 394.8 426.9 420(20) 0.002382 394.6 423.9 411(20) 0.002434 394.5 421.4 403(20) 0.002480 394.3 419.5 420(20) 0.002382 394.1 418.0 402(20) 0.002488 393.9 416.9 401(20) 0.002495 393.8 416.0 411(20) 0.002434 393.6 415.4 412(20) 0.002427 393.4 415.1 417(20) 0.002396 393.3 414.9 410(20) 0.002441 393.1 414.7 401(20) 0.002495 392.9 414.7 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0.001179 387.8 841.4 796(28) 0.001257 387.7 794.2 762(28) 0.001312 387.6 744.2 719(27) 0.001390 387.4 694.6 686(26) 0.001459 387.3 647.9 635(25) 0.001575 387.2 605.5 616(25) 0.001623 387.1 568.4 576(24) 0.001736 387.0 536.8 536(23) 0.001866 386.8 510.7 510(23) 0.001961 386.7 489.4 504(22) 0.001984 386.6 472.6 480(22) 0.002083 386.5 459.4 461(21) 0.002169 386.4 449.2 460(21) 0.002175 386.3 441.4 438(21) 0.002283 386.1 435.4 448(21) 0.002233 386.0 430.8 424(21) 0.002359 385.9 427.2 423(21) 0.002368 385.8 424.4 419(20) 0.002389 385.7 422.3 434(21) 0.002303 385.6 420.6 423(21) 0.002368 385.5 419.2 417(20) 0.002396 385.4 418.2 412(20) 0.002427 385.3 417.4 398(20) 0.002513 385.2 416.8 425(21) 0.002352 385.1 416.5 412(20) 0.002427 385.0 416.4 408(20) 0.002448 384.9 416.3 416(20) 0.002403 384.8 416.6 413(20) 0.002419 384.7 417.2 415(20) 0.002410 384.6 418.1 405(20) 0.002473 384.5 419.4 405(20) 0.002473 384.4 421.2 424(21) 0.002359 384.3 423.6 429(21) 0.002332 384.2 426.9 429(21) 0.002332 384.1 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0.002345 381.6 425.2 421(21) 0.002375 381.6 420.9 426(21) 0.002345 381.5 417.6 424(21) 0.002359 381.5 415.1 399(20) 0.002503 381.4 413.0 406(20) 0.002465 381.4 411.4 411(20) 0.002434 381.3 410.2 408(20) 0.002448 381.3 409.2 398(20) 0.002513 381.2 408.4 393(20) 0.002543 381.2 407.4 403(20) 0.002480 381.1 407.1 405(20) 0.002473 381.1 407.1 413(20) 0.002419 381.1 407.2 393(20) 0.002543 381.0 407.6 407(20) 0.002456 381.0 408.2 407(20) 0.002456 380.9 409.1 399(20) 0.002503 380.9 410.3 411(20) 0.002434 380.9 411.8 417(20) 0.002396 380.8 413.6 430(21) 0.002325 380.8 415.6 413(20) 0.002419 380.7 417.8 417(20) 0.002396 380.7 420.2 425(21) 0.002352 380.7 422.5 440(21) 0.002274 380.6 424.7 446(21) 0.002242 380.6 426.6 445(21) 0.002248 380.6 428.1 449(21) 0.002227 380.6 429.0 456(21) 0.002194 380.5 429.4 442(21) 0.002261 380.5 429.5 453(21) 0.002208 380.5 429.5 452(21) 0.002215 380.5 429.6 464(22) 0.002155 380.4 430.0 473(22) 0.002112 380.4 431.0 486(22) 0.002059 380.4 432.9 484(22) 0.002064 380.4 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0.001327 361.8 712.0 747(27) 0.001340 361.6 722.5 753(27) 0.001327 361.4 727.1 747(27) 0.001340 361.1 725.2 757(28) 0.001321 360.9 716.7 741(27) 0.001349 360.6 702.0 726(27) 0.001378 360.4 682.3 689(26) 0.001451 360.1 659.0 667(26) 0.001498 359.9 633.3 640(25) 0.001562 359.6 606.4 599(24) 0.001669 359.4 579.5 585(24) 0.001709 359.1 553.5 555(24) 0.001802 358.9 529.0 521(23) 0.001919 358.6 506.4 511(23) 0.001956 358.4 486.1 479(22) 0.002089 358.1 468.2 458(21) 0.002182 357.9 452.6 442(21) 0.002261 357.6 439.2 428(21) 0.002338 357.3 428.1 430(21) 0.002325 357.1 418.8 415(20) 0.002410 356.8 411.1 403(20) 0.002480 356.6 404.8 406(20) 0.002465 356.3 399.7 393(20) 0.002543 356.0 395.5 392(20) 0.002551 355.8 392.0 371(19) 0.002696 355.5 389.2 382(20) 0.002619 355.2 386.8 379(19) 0.002635 355.0 384.7 383(20) 0.002611 354.7 382.9 366(19) 0.002733 354.4 381.4 366(19) 0.002733 354.2 380.0 370(19) 0.002704 353.9 378.7 366(19) 0.002733 353.6 377.6 375(19) 0.002671 353.3 376.5 372(19) 0.002687 353.1 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0.002903 343.0 362.0 352(19) 0.002844 342.7 362.2 356(19) 0.002805 342.4 362.5 346(19) 0.002894 342.1 362.9 352(19) 0.002844 341.8 363.3 352(19) 0.002844 341.5 363.8 353(19) 0.002835 341.2 364.4 355(19) 0.002814 340.9 365.2 345(19) 0.002903 340.6 361.6 359(19) 0.002788 340.3 362.9 354(19) 0.002823 340.0 364.7 358(19) 0.002797 339.7 366.9 356(19) 0.002805 339.3 369.7 352(19) 0.002844 339.0 373.2 361(19) 0.002767 338.7 377.8 387(20) 0.002585 338.4 383.4 378(19) 0.002643 338.1 390.5 398(20) 0.002513 337.8 399.1 413(20) 0.002419 337.5 409.4 411(20) 0.002434 337.2 421.5 433(21) 0.002309 336.9 435.6 465(22) 0.002149 336.5 451.7 487(22) 0.002053 336.2 469.6 508(23) 0.001967 335.9 489.2 573(24) 0.001745 335.6 510.2 601(25) 0.001665 335.3 532.2 672(26) 0.001487 335.0 554.5 691(26) 0.001448 334.6 576.3 729(27) 0.001371 334.3 596.8 757(28) 0.001321 334.0 614.8 766(28) 0.001306 333.7 629.5 736(27) 0.001359 333.4 640.0 776(28) 0.001288 333.1 646.0 745(27) 0.001343 332.7 647.6 741(27) 0.001349 332.4 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316.8 296(17) 0.003380 308.9 316.3 303(17) 0.003307 308.6 315.7 309(18) 0.003236 308.2 315.4 295(17) 0.003392 307.9 314.9 307(18) 0.003258 307.5 314.5 300(17) 0.003330 307.2 314.0 296(17) 0.003380 306.9 313.6 299(17) 0.003341 306.5 313.2 296(17) 0.003380 306.2 312.9 299(17) 0.003341 305.8 312.5 298(17) 0.003353 305.5 312.0 296(17) 0.003380 305.1 311.6 303(17) 0.003307 304.8 311.3 301(17) 0.003318 304.4 311.1 295(17) 0.003392 304.1 310.9 298(17) 0.003353 303.7 310.6 296(17) 0.003380 303.4 310.3 295(17) 0.003392 303.0 310.1 307(18) 0.003258 302.7 309.9 291(17) 0.003444 302.3 309.8 305(17) 0.003280 302.0 309.6 291(17) 0.003444 301.7 309.5 294(17) 0.003404 301.3 309.4 300(17) 0.003330 301.0 309.3 299(17) 0.003341 300.6 309.2 300(17) 0.003330 300.3 309.1 300(17) 0.003330 299.9 309.1 291(17) 0.003444 299.6 309.2 305(17) 0.003280 299.2 309.4 295(17) 0.003392 298.9 309.6 298(17) 0.003353 298.5 310.0 296(17) 0.003380 298.2 310.5 304(17) 0.003295 297.8 311.1 293(17) 0.003416 297.5 312.0 304(17) 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393.4 441(21) 0.002268 285.1 397.5 437(21) 0.002289 284.7 401.7 452(21) 0.002215 284.4 405.9 450(21) 0.002221 284.1 410.1 446(21) 0.002242 283.7 414.2 453(21) 0.002208 283.4 418.2 457(21) 0.002188 283.0 422.3 465(22) 0.002149 282.7 426.5 482(22) 0.002076 282.4 430.8 480(22) 0.002083 282.0 435.2 471(22) 0.002126 281.7 439.7 483(22) 0.002070 281.3 444.0 496(22) 0.002018 281.0 447.9 494(22) 0.002024 280.7 451.0 493(22) 0.002029 280.3 453.0 484(22) 0.002064 280.0 453.6 491(22) 0.002035 279.7 452.4 471(22) 0.002126 279.3 449.6 466(22) 0.002143 279.0 445.1 464(22) 0.002155 278.6 439.1 452(21) 0.002215 278.3 431.8 456(21) 0.002194 278.0 423.4 448(21) 0.002233 277.6 414.1 419(20) 0.002389 277.3 404.1 406(20) 0.002465 277.0 393.6 379(19) 0.002635 276.6 382.9 365(19) 0.002741 276.3 372.3 358(19) 0.002797 276.0 362.0 342(19) 0.002922 275.6 352.3 339(18) 0.002954 275.3 343.2 319(18) 0.003131 275.0 334.8 314(18) 0.003188 274.6 327.2 307(18) 0.003258 274.3 320.5 297(17) 0.003368 274.0 314.5 286(17) 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466.0 448(21) 0.002233 251.6 475.6 448(21) 0.002233 251.3 484.2 471(22) 0.002126 251.0 491.8 480(22) 0.002083 250.7 498.3 490(22) 0.002040 250.5 503.7 486(22) 0.002059 250.2 507.9 501(22) 0.001995 249.9 511.0 493(22) 0.002029 249.6 513.3 506(22) 0.001979 249.3 515.0 503(22) 0.001989 249.0 516.6 518(23) 0.001929 248.7 518.7 529(23) 0.001892 248.4 521.6 520(23) 0.001924 248.1 525.7 534(23) 0.001871 247.9 531.2 561(24) 0.001782 247.6 538.1 566(24) 0.001768 247.3 546.1 588(24) 0.001700 247.0 554.8 594(24) 0.001682 246.7 563.8 612(25) 0.001635 246.4 572.2 626(25) 0.001599 246.1 579.5 627(25) 0.001594 245.9 584.7 637(25) 0.001571 245.6 587.1 653(26) 0.001532 245.3 586.0 637(25) 0.001571 245.0 581.0 632(25) 0.001582 244.7 572.0 615(25) 0.001627 244.5 559.2 582(24) 0.001717 244.2 543.1 578(24) 0.001732 243.9 524.5 563(24) 0.001777 243.6 504.1 520(23) 0.001924 243.4 482.8 510(23) 0.001961 243.1 461.2 476(22) 0.002100 242.8 440.1 462(22) 0.002163 242.5 419.9 441(21) 0.002268 242.3 401.0 413(20) 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251(16) 0.00399 224.8 250.3 247(16) 0.00405 224.6 248.1 236(15) 0.00423 224.4 246.5 240(16) 0.00416 224.1 245.3 243(16) 0.00411 223.9 244.6 226(15) 0.00443 223.7 244.4 241(16) 0.00415 223.5 244.6 244(16) 0.00410 223.3 245.1 244(16) 0.00410 223.1 246.1 241(16) 0.00415 222.9 247.4 248(16) 0.00403 222.6 249.1 252(16) 0.00397 222.4 251.1 266(16) 0.00375 222.2 253.5 261(16) 0.00383 222.0 256.3 269(16) 0.00371 221.8 259.3 270(16) 0.00370 221.6 262.6 274(17) 0.00366 221.4 266.1 282(17) 0.00355 221.2 269.7 287(17) 0.003481 221.0 273.3 292(17) 0.003428 220.8 276.9 296(17) 0.003380 220.6 280.2 289(17) 0.003456 220.4 283.1 309(18) 0.003236 220.2 285.7 307(18) 0.003258 220.0 287.7 312(18) 0.003199 219.8 289.1 309(18) 0.003236 219.6 289.9 305(17) 0.003280 219.4 290.2 300(17) 0.003330 219.2 289.9 304(17) 0.003295 219.0 289.1 298(17) 0.003353 218.8 287.6 288(17) 0.003468 218.6 285.6 287(17) 0.003481 218.4 283.1 268(16) 0.00373 218.2 280.0 271(16) 0.00368 218.0 276.4 272(17) 0.00367 217.8 272.6 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206.0 265.4 247(16) 0.00405 205.8 261.7 260(16) 0.00384 205.7 258.1 250(16) 0.00400 205.6 254.9 250(16) 0.00400 205.4 251.9 253(16) 0.00395 205.3 249.3 243(16) 0.00411 205.1 246.9 248(16) 0.00403 205.0 244.9 253(16) 0.00395 204.9 243.2 245(16) 0.00408 204.7 241.8 238(15) 0.00420 204.6 240.5 245(16) 0.00408 204.5 239.5 248(16) 0.00403 204.3 238.6 245(16) 0.00408 204.2 237.9 238(15) 0.00420 204.1 237.4 245(16) 0.00408 203.9 237.0 248(16) 0.00403 203.8 236.9 247(16) 0.00405 203.7 237.1 253(16) 0.00395 203.5 237.8 243(16) 0.00411 203.4 238.7 248(16) 0.00403 203.3 240.4 252(16) 0.00397 203.1 242.5 263(16) 0.00380 203.0 245.6 258(16) 0.00388 202.9 249.6 260(16) 0.00384 202.8 254.5 272(17) 0.00367 202.6 260.4 277(17) 0.00362 202.5 267.3 284(17) 0.00352 202.4 275.4 286(17) 0.003493 202.3 284.6 295(17) 0.003392 202.1 294.8 297(17) 0.003368 202.0 306.0 335(18) 0.002983 201.9 318.1 335(18) 0.002983 201.8 330.8 334(18) 0.002993 201.6 343.9 349(19) 0.002863 201.5 357.1 372(19) 0.002687 201.4 370.0 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231(15) 0.00432 175.4 230.7 228(15) 0.00437 175.3 227.6 228(15) 0.00440 175.2 224.4 208(14) 0.00481 175.2 221.2 216(15) 0.00463 175.1 218.0 210(14) 0.00477 175.0 215.0 213(15) 0.00470 175.0 212.1 209(14) 0.00479 174.9 209.5 213(15) 0.00468 174.8 207.2 207(14) 0.00483 174.8 205.1 205(14) 0.00487 174.7 203.4 207(14) 0.00483 174.6 201.9 206(14) 0.00485 174.6 200.8 204(14) 0.00490 174.5 200.1 207(14) 0.00483 174.4 199.7 207(14) 0.00483 174.4 199.6 213(15) 0.00470 174.3 199.8 207(14) 0.00483 174.2 200.4 214(15) 0.00467 174.2 201.2 216(15) 0.00463 174.1 202.3 217(15) 0.00460 174.0 203.7 213(15) 0.00468 174.0 205.3 213(15) 0.00468 173.9 207.2 218(15) 0.00458 173.8 209.3 219(15) 0.00457 173.8 211.5 220(15) 0.00455 173.7 214.0 228(15) 0.00440 173.6 216.5 230(15) 0.00434 173.6 219.3 231(15) 0.00432 173.5 222.1 230(15) 0.00434 173.4 225.0 232(15) 0.00431 173.4 227.9 239(15) 0.00418 173.3 230.9 240(16) 0.00416 173.2 234.0 234(15) 0.00427 173.2 237.2 251(16) 0.00399 173.1 240.4 240(16) 0.00416 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0.00465 170.6 224.7 218(15) 0.00458 170.5 224.8 200(14) 0.00500 170.5 225.1 216(15) 0.00463 170.4 225.6 207(14) 0.00483 170.3 226.3 210(14) 0.00477 170.3 227.2 217(15) 0.00460 170.2 228.3 217(15) 0.00460 170.1 229.3 215(15) 0.00465 170.1 230.4 211(15) 0.00475 170.0 231.4 216(15) 0.00463 169.9 232.3 206(14) 0.00485 169.9 233.1 214(15) 0.00467 169.8 233.6 213(15) 0.00468 169.7 234.0 215(15) 0.00465 169.7 234.1 216(15) 0.00463 169.6 234.0 206(14) 0.00485 169.5 233.7 217(15) 0.00460 169.5 233.1 219(15) 0.00457 169.4 232.4 211(15) 0.00475 169.3 231.4 209(14) 0.00479 169.3 230.2 213(15) 0.00468 169.2 228.8 211(15) 0.00475 169.1 227.3 206(14) 0.00485 169.0 225.7 199(14) 0.00503 169.0 223.9 208(14) 0.00481 168.9 222.0 208(14) 0.00481 168.8 220.0 194(14) 0.00517 168.8 217.9 200(14) 0.00500 168.7 215.7 194(14) 0.00517 168.6 213.5 187(14) 0.00534 168.6 211.3 194(14) 0.00517 168.5 209.1 193(14) 0.00519 168.4 207.0 189(14) 0.00528 168.4 204.9 188(14) 0.00531 168.3 202.9 187(14) 0.00534 168.2 200.9 181(13) 0.00551 168.2 199.0 187(14) 0.00536 168.1 197.2 179(13) 0.00559 168.0 195.5 178(13) 0.00562 168.0 193.8 178(13) 0.00562 167.9 192.2 175(13) 0.00572 167.8 190.7 180(13) 0.00556 167.8 189.2 176(13) 0.00567 167.7 187.8 181(13) 0.00554 167.6 186.5 184(14) 0.00543 167.6 185.3 187(14) 0.00536 167.5 184.2 183(14) 0.00546 167.4 183.2 177(13) 0.00564 167.4 182.3 182(14) 0.00549 167.3 181.6 171(13) 0.00584 167.2 181.0 176(13) 0.00567 167.2 180.4 176(13) 0.00567 167.1 180.1 172(13) 0.00581 167.1 179.8 178(13) 0.00562 167.0 179.7 176(13) 0.00570 166.9 179.7 180(13) 0.00556 166.9 179.8 187(14) 0.00536 166.8 180.0 187(14) 0.00534 166.7 180.3 182(14) 0.00549 166.7 180.7 186(14) 0.00538 166.6 181.2 182(14) 0.00549 166.5 181.8 181(13) 0.00551 166.5 182.5 187(14) 0.00536 166.4 183.3 191(14) 0.00524 166.3 184.1 196(14) 0.00509 166.3 184.9 194(14) 0.00517 166.2 185.8 195(14) 0.00512 166.1 186.7 195(14) 0.00512 166.1 187.6 187(14) 0.00534 166.0 188.6 194(14) 0.00517 165.9 189.6 201(14) 0.00498 165.9 190.7 195(14) 0.00512 165.8 191.8 203(14) 0.00494 165.8 192.9 198(14) 0.00505 165.7 194.1 200(14) 0.00500 165.6 195.3 199(14) 0.00503 165.6 196.6 213(15) 0.00470 165.5 197.8 213(15) 0.00468 165.4 199.1 205(14) 0.00487 165.4 200.3 213(15) 0.00470 165.3 201.4 203(14) 0.00494 165.2 202.4 202(14) 0.00496 165.2 203.3 213(15) 0.00468 165.1 203.9 209(14) 0.00479 165.0 204.4 205(14) 0.00487 165.0 204.6 207(14) 0.00483 164.9 204.7 204(14) 0.00490 164.9 204.4 207(14) 0.00483 164.8 204.0 205(14) 0.00487 164.7 203.4 197(14) 0.00507 164.7 202.6 201(14) 0.00498 164.6 201.7 194(14) 0.00514 164.5 200.7 195(14) 0.00512 164.5 199.6 187(14) 0.00534 164.4 198.5 196(14) 0.00509 164.4 197.5 191(14) 0.00524 164.3 196.4 194(14) 0.00514 164.2 195.4 197(14) 0.00507 164.2 194.5 194(14) 0.00517 164.1 193.7 194(14) 0.00517 164.0 193.0 195(14) 0.00512 164.0 192.3 197(14) 0.00507 163.9 191.7 188(14) 0.00531 163.9 191.1 198(14) 0.00505 163.8 190.5 194(14) 0.00514 163.7 190.0 193(14) 0.00519 163.7 189.3 191(14) 0.00524 163.6 188.7 196(14) 0.00509 163.6 187.9 206(14) 0.00485 163.5 187.1 200(14) 0.00500 163.4 186.3 191(14) 0.00524 163.4 185.3 190(14) 0.00526 163.3 184.4 183(14) 0.00546 163.3 183.4 194(14) 0.00514 163.2 182.4 188(14) 0.00531 163.1 181.4 187(14) 0.00534 163.1 180.5 181(13) 0.00551 163.0 179.6 178(13) 0.00562 163.0 178.8 181(13) 0.00554 162.9 178.1 176(13) 0.00567 162.8 177.4 185(14) 0.00541 162.8 176.9 177(13) 0.00564 162.7 176.6 172(13) 0.00581 162.7 176.3 177(13) 0.00564 162.6 176.2 175(13) 0.00572 162.5 176.3 178(13) 0.00562 162.5 176.5 166(13) 0.00601 162.4 176.9 171(13) 0.00586 162.4 177.4 178(13) 0.00562 162.3 178.1 171(13) 0.00586 162.2 179.0 191(14) 0.00524 162.2 180.1 187(14) 0.00534 162.1 181.3 185(14) 0.00541 162.1 182.7 187(14) 0.00534 162.0 184.2 190(14) 0.00526 162.0 185.8 189(14) 0.00528 161.9 187.6 189(14) 0.00528 161.8 189.5 190(14) 0.00526 161.8 191.4 194(14) 0.00517 161.7 193.4 197(14) 0.00507 161.7 195.3 189(14) 0.00528 161.6 197.3 194(14) 0.00517 161.6 199.2 195(14) 0.00512 161.5 201.0 193(14) 0.00519 161.4 202.6 195(14) 0.00512 161.4 204.2 196(14) 0.00509 161.3 205.5 205(14) 0.00487 161.3 206.7 199(14) 0.00503 161.2 207.8 195(14) 0.00512 161.2 208.6 199(14) 0.00503 161.1 209.4 207(14) 0.00483 161.0 210.0 202(14) 0.00496 161.0 210.4 212(15) 0.00472 160.9 210.6 203(14) 0.00494 160.9 210.7 197(14) 0.00507 160.8 210.5 204(14) 0.00490 160.8 210.2 211(15) 0.00475 160.7 209.7 205(14) 0.00487 160.7 208.9 198(14) 0.00505 160.6 208.0 200(14) 0.00500 160.6 206.8 201(14) 0.00498 160.5 205.5 197(14) 0.00507 160.4 204.0 194(14) 0.00514 160.4 202.5 190(14) 0.00526 160.3 200.9 198(14) 0.00505 160.3 199.3 194(14) 0.00514 160.2 197.7 196(14) 0.00509 160.2 196.2 192(14) 0.00521 160.1 194.8 196(14) 0.00509 160.1 193.5 179(13) 0.00559 160.0 192.3 194(14) 0.00517 160.0 191.4 205(14) 0.00487 159.9 190.6 196(14) 0.00509 159.9 190.0 193(14) 0.00519 159.8 189.6 202(14) 0.00496 159.8 189.5 207(14) 0.00483 159.7 189.5 212(15) 0.00472 159.7 189.7 206(14) 0.00485 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183(14) 0.00546 156.2 174.3 176(13) 0.00567 156.2 174.3 182(14) 0.00549 156.2 174.4 181(13) 0.00551 156.1 174.5 171(13) 0.00586 156.1 174.6 172(13) 0.00581 156.0 174.7 174(13) 0.00575 156.0 174.7 176(13) 0.00567 156.0 174.7 171(13) 0.00586 155.9 174.6 171(13) 0.00584 155.9 174.5 174(13) 0.00575 155.8 174.3 184(14) 0.00543 155.8 174.0 183(14) 0.00546 155.7 173.7 162(13) 0.00616 155.7 173.3 171(13) 0.00586 155.7 173.0 166(13) 0.00601 155.6 172.6 168(13) 0.00594 155.6 172.3 171(13) 0.00586 155.5 172.0 175(13) 0.00572 155.5 171.8 174(13) 0.00575 155.5 171.7 175(13) 0.00572 155.4 171.7 181(13) 0.00554 155.4 171.7 172(13) 0.00581 155.3 171.9 169(13) 0.00592 155.3 172.3 173(13) 0.00577 155.3 172.8 169(13) 0.00592 155.2 173.4 171(13) 0.00584 155.2 174.1 173(13) 0.00577 155.1 175.0 170(13) 0.00589 155.1 176.1 176(13) 0.00567 155.1 177.3 172(13) 0.00581 155.0 178.6 183(14) 0.00546 155.0 180.0 175(13) 0.00572 154.9 181.6 175(13) 0.00572 154.9 183.2 185(14) 0.00541 154.9 184.9 183(14) 0.00546 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191(14) 0.00524 148.0 183.8 184(14) 0.00543 147.9 185.0 194(14) 0.00514 147.9 186.3 194(14) 0.00517 147.8 187.7 194(14) 0.00514 147.8 189.2 190(14) 0.00526 147.7 190.8 191(14) 0.00524 147.7 192.4 194(14) 0.00514 147.6 194.1 203(14) 0.00492 147.6 195.8 200(14) 0.00500 147.6 197.4 214(15) 0.00467 147.5 199.0 207(14) 0.00483 147.5 200.6 207(14) 0.00483 147.4 202.0 216(15) 0.00463 147.4 203.3 216(15) 0.00463 147.3 204.4 214(15) 0.00467 147.3 205.4 207(14) 0.00483 147.2 206.1 203(14) 0.00494 147.2 206.6 214(15) 0.00467 147.1 206.8 216(15) 0.00463 147.1 206.7 213(15) 0.00470 147.1 206.4 205(14) 0.00487 147.0 205.9 200(14) 0.00500 147.0 205.1 213(15) 0.00470 146.9 204.1 205(14) 0.00487 146.9 202.9 200(14) 0.00500 146.8 201.5 205(14) 0.00487 146.8 200.0 209(14) 0.00479 146.7 198.4 199(14) 0.00503 146.7 196.7 199(14) 0.00503 146.6 195.1 202(14) 0.00496 146.6 193.4 190(14) 0.00526 146.5 191.8 190(14) 0.00526 146.5 190.2 188(14) 0.00531 146.4 188.8 185(14) 0.00541 146.4 187.5 189(14) 0.00528 146.3 186.3 194(14) 0.00514 146.3 185.4 187(14) 0.00536 146.2 184.6 178(13) 0.00562 146.2 184.0 187(14) 0.00534 146.2 183.6 178(13) 0.00562 146.1 183.4 184(14) 0.00543 146.1 183.4 178(13) 0.00562 146.0 183.6 186(14) 0.00538 146.0 183.9 188(14) 0.00531 145.9 184.4 197(14) 0.00507 145.9 185.1 195(14) 0.00512 145.8 185.8 191(14) 0.00524 145.8 186.7 187(14) 0.00536 145.7 187.6 194(14) 0.00514 145.7 188.5 187(14) 0.00536 145.6 189.4 184(14) 0.00543 145.6 190.3 185(14) 0.00541 145.5 191.1 186(14) 0.00538 145.5 191.9 186(14) 0.00538 145.4 192.6 193(14) 0.00519 145.4 193.3 198(14) 0.00505 145.3 193.8 194(14) 0.00514 145.3 194.3 194(14) 0.00514 145.2 194.8 193(14) 0.00519 145.2 195.1 189(14) 0.00528 145.1 195.5 187(14) 0.00536 145.1 195.7 192(14) 0.00521 145.0 195.9 193(14) 0.00519 145.0 196.1 189(14) 0.00528 144.9 196.2 187(14) 0.00536 144.9 196.2 182(14) 0.00549 144.8 196.1 188(14) 0.00531 144.8 196.0 193(14) 0.00519 144.7 195.7 187(14) 0.00534 144.7 195.4 183(14) 0.00546 144.6 195.0 186(14) 0.00538 144.6 194.5 192(14) 0.00521 144.5 193.9 185(14) 0.00541 144.5 193.3 185(14) 0.00541 144.4 192.6 189(14) 0.00528 144.4 191.9 190(14) 0.00526 144.3 191.1 189(14) 0.00528 144.3 190.2 194(14) 0.00517 144.2 189.4 187(14) 0.00534 144.1 188.5 181(13) 0.00554 144.1 187.6 192(14) 0.00521 144.0 186.7 193(14) 0.00519 144.0 185.7 194(14) 0.00514 143.9 184.8 188(14) 0.00531 143.9 183.9 194(14) 0.00514 143.8 182.9 185(14) 0.00541 143.8 182.0 190(14) 0.00526 143.7 181.1 185(14) 0.00541 143.7 180.2 185(14) 0.00541 143.6 179.3 183(14) 0.00546 143.6 178.4 187(14) 0.00536 143.5 177.5 183(14) 0.00546 143.5 176.5 192(14) 0.00521 143.4 175.6 180(13) 0.00556 143.4 174.7 174(13) 0.00575 143.3 173.8 172(13) 0.00581 143.3 172.8 181(13) 0.00551 143.2 171.9 185(14) 0.00541 143.2 171.0 176(13) 0.00567 143.1 170.0 178(13) 0.00562 143.1 169.1 168(13) 0.00594 143.0 168.2 171(13) 0.00584 143.0 167.4 181(13) 0.00554 142.9 166.6 179(13) 0.00559 142.9 165.8 171(13) 0.00584 142.8 165.0 176(13) 0.00570 142.8 164.4 171(13) 0.00584 142.7 163.8 169(13) 0.00592 142.6 163.3 182(14) 0.00549 142.6 162.8 173(13) 0.00577 142.5 162.4 174(13) 0.00575 142.5 162.2 181(13) 0.00551 142.4 162.0 179(13) 0.00559 142.4 161.9 176(13) 0.00570 142.3 161.9 166(13) 0.00604 142.3 162.0 168(13) 0.00594 142.2 162.3 175(13) 0.00572 142.2 162.6 180(13) 0.00556 142.1 163.1 171(13) 0.00584 142.1 163.8 179(13) 0.00559 142.0 164.5 176(13) 0.00567 142.0 165.5 171(13) 0.00584 141.9 166.6 181(13) 0.00554 141.9 167.8 184(14) 0.00543 141.8 169.3 189(14) 0.00528 141.8 171.1 183(14) 0.00546 141.7 173.0 194(14) 0.00514 141.7 175.3 189(14) 0.00528 141.6 177.9 186(14) 0.00538 141.6 180.9 186(14) 0.00538 141.5 184.2 196(14) 0.00509 141.5 187.9 194(14) 0.00514 141.4 192.2 201(14) 0.00498 141.4 196.9 211(15) 0.00475 141.3 202.1 203(14) 0.00494 141.3 207.8 206(14) 0.00485 141.2 214.0 218(15) 0.00458 141.2 220.8 224(15) 0.00447 141.1 228.1 215(15) 0.00465 141.1 235.9 227(15) 0.00441 141.0 244.1 230(15) 0.00434 141.0 252.7 236(15) 0.00423 140.9 261.7 253(16) 0.00395 140.8 270.9 255(16) 0.00392 140.8 280.2 268(16) 0.00373 140.7 289.6 271(16) 0.00368 140.7 298.8 282(17) 0.00355 140.6 307.9 279(17) 0.00359 140.6 316.5 295(17) 0.003392 140.5 324.6 301(17) 0.003318 140.5 331.9 309(18) 0.003236 140.5 338.4 310(18) 0.003225 140.4 343.7 307(18) 0.003258 140.4 347.8 319(18) 0.003131 140.3 350.6 310(18) 0.003225 140.3 352.0 314(18) 0.003188 140.2 351.9 315(18) 0.003178 140.2 350.5 317(18) 0.003156 140.1 347.6 311(18) 0.003210 140.1 343.6 285(17) 0.003505 140.0 338.4 294(17) 0.003404 140.0 332.3 294(17) 0.003404 139.9 325.5 280(17) 0.00357 139.9 318.1 286(17) 0.003493 139.8 310.3 285(17) 0.003505 139.8 302.2 263(16) 0.00380 139.7 294.1 252(16) 0.00397 139.7 286.0 262(16) 0.00382 139.6 278.1 245(16) 0.00408 139.6 270.4 250(16) 0.00400 139.5 263.2 245(16) 0.00408 139.5 256.3 232(15) 0.00431 139.4 249.9 223(15) 0.00449 139.4 244.1 230(15) 0.00434 139.4 238.7 223(15) 0.00449 139.3 233.8 225(15) 0.00445 139.3 229.4 216(15) 0.00463 139.2 225.5 217(15) 0.00460 139.2 222.0 203(14) 0.00492 139.1 218.8 210(14) 0.00477 139.1 215.9 206(14) 0.00485 139.0 213.3 210(14) 0.00477 139.0 210.8 216(15) 0.00463 138.9 208.6 207(14) 0.00483 138.9 206.4 203(14) 0.00494 138.9 204.3 208(14) 0.00481 138.8 202.3 194(14) 0.00514 138.8 200.3 205(14) 0.00487 138.7 198.3 192(14) 0.00521 138.7 196.3 202(14) 0.00496 138.6 194.4 194(14) 0.00517 138.6 192.6 191(14) 0.00524 138.6 190.8 194(14) 0.00517 138.5 189.0 192(14) 0.00521 138.5 187.3 187(14) 0.00534 138.4 185.6 194(14) 0.00514 138.4 184.0 181(13) 0.00551 138.3 182.6 190(14) 0.00526 138.3 181.2 180(13) 0.00556 138.3 179.8 185(14) 0.00541 138.2 178.6 187(14) 0.00536 138.2 177.5 181(13) 0.00554 138.1 176.5 174(13) 0.00575 138.1 175.7 183(14) 0.00546 138.1 174.9 174(13) 0.00575 138.0 174.3 185(14) 0.00541 138.0 173.8 183(14) 0.00546 137.9 173.4 180(13) 0.00556 137.9 173.2 183(14) 0.00546 137.9 173.1 180(13) 0.00556 137.8 173.1 168(13) 0.00594 137.8 173.2 173(13) 0.00577 137.7 173.4 182(14) 0.00549 137.7 173.8 174(13) 0.00575 137.7 174.2 176(13) 0.00567 137.6 174.7 182(14) 0.00549 137.6 175.3 180(13) 0.00556 137.6 175.9 181(13) 0.00554 137.5 176.5 180(13) 0.00556 137.5 177.2 178(13) 0.00562 137.5 177.8 175(13) 0.00572 137.4 178.5 183(14) 0.00546 137.4 179.1 176(13) 0.00570 137.4 179.6 181(13) 0.00554 137.3 180.1 181(13) 0.00551 137.3 180.5 171(13) 0.00584 137.3 180.9 180(13) 0.00556 137.2 181.2 181(13) 0.00551 137.2 181.4 180(13) 0.00556 137.2 181.6 182(14) 0.00549 137.1 181.7 186(14) 0.00538 137.1 181.8 178(13) 0.00562 137.1 182.0 183(14) 0.00546 137.0 182.1 176(13) 0.00570 137.0 182.3 177(13) 0.00564 137.0 182.5 180(13) 0.00556 136.9 182.8 181(13) 0.00551 136.9 183.1 191(14) 0.00524 136.9 183.5 182(14) 0.00549 136.8 183.9 184(14) 0.00543 136.8 184.4 186(14) 0.00538 136.8 185.0 190(14) 0.00526 136.7 185.6 182(14) 0.00549 136.7 186.3 178(13) 0.00562 136.7 187.0 185(14) 0.00541 136.7 187.6 185(14) 0.00541 136.6 188.3 187(14) 0.00536 136.6 189.0 187(14) 0.00534 136.6 189.7 193(14) 0.00519 136.6 190.3 183(14) 0.00546 136.5 190.8 187(14) 0.00534 136.5 191.3 187(14) 0.00534 136.5 191.7 188(14) 0.00531 136.5 192.0 187(14) 0.00534 136.4 192.2 192(14) 0.00521 136.4 192.3 186(14) 0.00538 136.4 192.3 194(14) 0.00517 136.4 192.2 191(14) 0.00524 136.3 191.9 187(14) 0.00534 136.3 191.6 184(14) 0.00543 136.3 191.1 192(14) 0.00521 136.3 190.4 202(14) 0.00496 136.2 189.7 185(14) 0.00541 136.2 188.9 194(14) 0.00517 136.2 187.9 182(14) 0.00549 136.2 186.9 192(14) 0.00521 136.1 185.8 185(14) 0.00541 136.1 184.7 182(14) 0.00549 136.1 183.4 186(14) 0.00538 136.1 182.2 183(14) 0.00546 136.1 180.9 180(13) 0.00556 136.0 179.7 183(14) 0.00546 136.0 178.4 176(13) 0.00567 136.0 177.2 171(13) 0.00584 136.0 176.0 175(13) 0.00572 136.0 174.9 177(13) 0.00564 136.0 173.8 172(13) 0.00581 135.9 172.8 178(13) 0.00562 135.9 171.9 164(13) 0.00609 135.9 171.0 171(13) 0.00586 135.9 170.3 172(13) 0.00581 135.9 169.6 175(13) 0.00572 135.8 169.0 186(14) 0.00538 135.8 168.5 181(13) 0.00554 135.8 168.0 172(13) 0.00581 135.8 167.5 176(13) 0.00567 135.8 167.1 178(13) 0.00562 135.8 166.8 175(13) 0.00572 135.8 166.4 166(13) 0.00604 135.7 166.1 178(13) 0.00562 135.7 165.7 175(13) 0.00572 135.7 165.4 179(13) 0.00559 135.7 165.0 171(13) 0.00584 135.7 164.6 179(13) 0.00559 135.7 164.2 184(14) 0.00543 135.7 163.8 171(13) 0.00584 135.6 163.3 167(13) 0.00598 135.6 162.9 168(13) 0.00594 135.6 162.4 170(13) 0.00589 135.6 162.0 168(13) 0.00594 135.6 161.6 171(13) 0.00584 135.6 161.2 162(13) 0.00619 135.6 160.9 163(13) 0.00612 135.6 160.6 164(13) 0.00609 135.6 160.3 171(13) 0.00586 135.5 160.1 161(13) 0.00622 135.5 159.9 170(13) 0.00589 135.5 159.7 166(13) 0.00601 135.5 159.6 167(13) 0.00598 135.5 159.5 167(13) 0.00598 135.5 159.4 162(13) 0.00619 135.5 159.4 160(13) 0.00625 135.5 159.4 158(13) 0.00635 135.5 159.4 166(13) 0.00601 135.5 159.4 166(13) 0.00604 135.5 159.5 156(12) 0.00641 135.5 159.5 158(13) 0.00631 135.4 159.6 166(13) 0.00601 135.4 159.7 162(13) 0.00619 135.4 159.8 163(13) 0.00612 135.4 159.9 167(13) 0.00598 135.4 160.0 160(13) 0.00625 135.4 160.1 162(13) 0.00616 135.4 160.2 162(13) 0.00619 135.4 160.3 158(13) 0.00631 135.4 160.3 154(12) 0.00647 135.4 160.3 162(13) 0.00616 135.4 160.2 160(13) 0.00625 135.4 160.1 160(13) 0.00625 135.4 160.0 162(13) 0.00616 135.4 159.8 158(13) 0.00631 135.4 159.6 165(13) 0.00607 135.4 159.3 166(13) 0.00601 135.4 159.0 160(13) 0.00625 135.4 158.6 166(13) 0.00604 135.3 158.3 162(13) 0.00619 135.3 157.9 156(12) 0.00641 135.3 157.5 154(12) 0.00650 135.3 157.1 155(12) 0.00644 135.3 156.8 158(13) 0.00631 135.3 156.4 152(12) 0.00658 135.3 156.0 160(13) 0.00625 135.3 155.7 166(13) 0.00601 135.3 155.4 151(12) 0.00661 135.3 155.1 162(13) 0.00616 135.3 154.9 154(12) 0.00650 135.3 154.7 154(12) 0.00647 135.3 154.5 153(12) 0.00655 135.3 154.4 155(12) 0.00644 135.3 154.3 159(13) 0.00628 135.3 154.3 158(13) 0.00631 135.3 154.4 159(13) 0.00628 135.3 154.5 154(12) 0.00647 135.3 154.7 151(12) 0.00661 135.3 155.0 153(12) 0.00655 135.3 155.4 158(13) 0.00635 135.3 155.7 160(13) 0.00625 135.3 156.2 147(12) 0.00679 135.3 156.7 157(13) 0.00638 135.3 157.3 160(13) 0.00625 135.3 158.0 158(13) 0.00631 135.3 158.6 167(13) 0.00598 135.3 159.3 159(13) 0.00628 135.2 160.1 168(13) 0.00594 135.2 160.9 162(13) 0.00616 135.2 161.6 163(13) 0.00612 135.2 162.4 162(13) 0.00616 135.2 163.1 169(13) 0.00592 135.2 163.7 162(13) 0.00616 135.2 164.4 166(13) 0.00604 135.2 164.9 162(13) 0.00619 135.2 165.4 176(13) 0.00570 135.2 165.7 163(13) 0.00612 135.2 166.0 169(13) 0.00592 135.2 166.1 164(13) 0.00609 135.2 166.1 168(13) 0.00594 135.2 166.0 171(13) 0.00584 135.2 165.9 165(13) 0.00607 135.2 165.6 163(13) 0.00612 135.2 165.3 156(12) 0.00641 135.2 164.9 169(13) 0.00592 135.2 164.4 163(13) 0.00612 135.1 164.0 158(13) 0.00631 135.1 163.6 159(13) 0.00628 135.1 163.2 154(12) 0.00647 135.1 162.8 158(13) 0.00631 135.1 162.4 165(13) 0.00607 135.1 161.9 164(13) 0.00609 135.1 161.7 157(13) 0.00638 135.1 161.5 160(13) 0.00625 135.1 161.4 159(13) 0.00628 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0.00667 134.4 148.6 144(12) 0.00692 134.4 148.1 144(12) 0.00696 134.3 147.6 144(12) 0.00692 134.3 147.2 151(12) 0.00664 134.3 146.8 155(12) 0.00644 134.2 146.5 145(12) 0.00689 134.2 146.2 144(12) 0.00692 134.2 146.0 156(12) 0.00641 134.1 145.8 143(12) 0.00700 134.1 145.6 146(12) 0.00685 134.1 145.5 151(12) 0.00661 134.0 145.4 152(12) 0.00658 134.0 145.3 143(12) 0.00700 133.9 145.3 151(12) 0.00661 133.9 145.3 144(12) 0.00696 133.9 145.3 142(12) 0.00704 133.8 145.4 147(12) 0.00679 133.8 145.5 139(12) 0.00718 133.7 145.6 154(12) 0.00647 133.7 145.7 140(12) 0.00715 133.6 145.8 141(12) 0.00711 133.6 146.0 148(12) 0.00675 133.5 146.2 144(12) 0.00692 133.5 146.3 150(12) 0.00667 133.4 146.5 144(12) 0.00692 133.4 146.7 136(12) 0.00734 133.3 146.9 148(12) 0.00675 133.3 147.0 148(12) 0.00675 133.2 147.2 142(12) 0.00704 133.2 147.3 143(12) 0.00700 133.1 147.5 147(12) 0.00679 133.1 147.6 138(12) 0.00723 133.0 147.7 150(12) 0.00667 132.9 147.8 143(12) 0.00700 132.9 147.8 141(12) 0.00707 132.8 147.9 141(12) 0.00711 132.7 147.9 146(12) 0.00685 132.7 147.9 148(12) 0.00675 132.6 147.8 147(12) 0.00679 132.5 147.8 144(12) 0.00696 132.5 147.7 145(12) 0.00689 132.4 147.6 149(12) 0.00671 132.3 147.5 145(12) 0.00689 132.3 147.4 141(12) 0.00711 132.2 147.3 138(12) 0.00727 132.1 147.2 148(12) 0.00675 132.0 147.1 139(12) 0.00718 132.0 147.0 142(12) 0.00704 131.9 146.9 140(12) 0.00715 131.8 146.8 144(12) 0.00696 131.7 146.8 146(12) 0.00685 131.6 146.7 144(12) 0.00692 131.6 146.7 138(12) 0.00723 131.5 146.6 142(12) 0.00704 131.4 146.6 141(12) 0.00707 131.3 146.6 146(12) 0.00685 131.2 146.5 145(12) 0.00689 131.1 146.5 140(12) 0.00715 131.0 146.5 147(12) 0.00682 130.9 146.4 144(12) 0.00692 130.9 146.4 148(12) 0.00675 130.8 146.3 147(12) 0.00679 130.7 146.3 144(12) 0.00692 130.6 146.2 141(12) 0.00711 130.5 146.2 144(12) 0.00692 130.4 146.2 146(12) 0.00685 130.3 146.1 151(12) 0.00661 130.2 146.1 147(12) 0.00682 130.1 146.2 147(12) 0.00679 130.0 146.2 143(12) 0.00700 129.8 146.3 145(12) 0.00689 129.7 146.4 141(12) 0.00711 129.6 146.6 141(12) 0.00711 129.5 146.7 148(12) 0.00675 129.4 147.0 143(12) 0.00700 129.3 147.2 144(12) 0.00696 129.2 147.5 137(12) 0.00731 129.1 147.8 148(12) 0.00675 129.0 148.1 151(12) 0.00661 128.8 148.5 148(12) 0.00675 128.7 148.8 139(12) 0.00718 128.6 149.1 144(12) 0.00696 128.5 149.5 141(12) 0.00711 128.3 149.7 143(12) 0.00700 128.2 150.0 142(12) 0.00704 128.1 150.2 154(12) 0.00650 128.0 150.3 154(12) 0.00647 127.8 150.5 152(12) 0.00658 127.7 150.5 147(12) 0.00682 127.6 150.5 154(12) 0.00647 127.5 150.4 144(12) 0.00696 127.3 150.2 145(12) 0.00689 127.2 150.0 147(12) 0.00679 127.0 149.7 154(12) 0.00647 126.9 149.3 152(12) 0.00658 126.8 148.9 143(12) 0.00700 126.6 148.5 154(12) 0.00650 126.5 148.0 146(12) 0.00685 126.4 147.4 147(12) 0.00679 126.2 146.9 144(12) 0.00696 126.1 146.3 150(12) 0.00667 125.9 145.7 145(12) 0.00689 125.8 145.2 147(12) 0.00679 125.6 144.6 151(12) 0.00664 125.5 144.0 147(12) 0.00679 125.3 143.5 148(12) 0.00675 125.2 142.9 144(12) 0.00696 125.0 142.3 141(12) 0.00707 124.9 141.8 142(12) 0.00704 124.7 141.3 141(12) 0.00707 124.6 140.7 137(12) 0.00731 124.4 140.2 138(12) 0.00723 124.3 139.7 138(12) 0.00727 124.1 139.2 141(12) 0.00711 124.0 138.8 140(12) 0.00715 123.8 138.3 148(12) 0.00675 123.6 137.8 142(12) 0.00704 123.5 137.4 138(12) 0.00723 123.3 137.0 147(12) 0.00682 123.2 136.6 138(12) 0.00727 123.0 136.2 147(12) 0.00679 122.8 135.8 141(12) 0.00711 122.7 135.4 138(12) 0.00723 122.5 135.1 140(12) 0.00715 122.3 134.7 136(12) 0.00734 122.2 134.4 141(12) 0.00711 122.0 134.1 144(12) 0.00692 121.9 133.8 143(12) 0.00700 121.7 133.6 142(12) 0.00704 121.5 133.4 139(12) 0.00718 121.4 133.2 140(12) 0.00715 121.2 133.1 132(11) 0.00759 121.0 133.0 130(11) 0.00772 120.9 133.0 138(12) 0.00723 120.7 133.0 141(12) 0.00707 120.5 133.0 136(12) 0.00734 120.4 133.1 140(12) 0.00715 120.2 133.3 135(12) 0.00738 120.0 133.5 139(12) 0.00718 119.9 133.8 135(12) 0.00738 119.7 134.1 140(12) 0.00715 119.5 134.5 141(12) 0.00711 119.4 134.9 138(12) 0.00727 119.2 135.4 150(12) 0.00667 119.0 136.0 139(12) 0.00718 118.9 136.5 146(12) 0.00685 118.7 137.1 143(12) 0.00700 118.6 137.8 150(12) 0.00667 118.4 138.4 140(12) 0.00715 118.2 139.1 135(12) 0.00738 118.1 139.8 138(12) 0.00723 117.9 140.5 144(12) 0.00696 117.8 141.3 149(12) 0.00671 117.6 142.0 140(12) 0.00715 117.4 142.7 137(12) 0.00731 117.3 143.4 142(12) 0.00704 117.1 144.1 143(12) 0.00700 117.0 144.8 141(12) 0.00711 116.8 145.5 140(12) 0.00715 116.7 146.2 141(12) 0.00711 116.5 146.9 148(12) 0.00675 116.4 147.5 142(12) 0.00704 116.2 148.2 147(12) 0.00682 116.1 148.9 145(12) 0.00689 116.0 149.6 142(12) 0.00704 115.8 150.3 154(12) 0.00650 115.7 150.9 154(12) 0.00650 115.6 151.6 148(12) 0.00675 115.4 152.3 152(12) 0.00658 115.3 153.0 154(12) 0.00647 115.2 153.7 152(12) 0.00658 115.0 154.3 151(12) 0.00664 114.9 155.0 156(12) 0.00641 114.8 155.7 164(13) 0.00609 114.7 156.3 152(12) 0.00658 114.6 156.9 153(12) 0.00655 114.5 157.5 152(12) 0.00658 114.4 158.1 152(12) 0.00658 114.3 158.6 154(12) 0.00647 114.2 159.1 155(12) 0.00644 114.1 159.4 153(12) 0.00655 114.0 159.8 157(13) 0.00638 113.9 160.0 148(12) 0.00675 113.8 160.1 163(13) 0.00612 113.7 160.2 162(13) 0.00616 113.6 160.2 158(13) 0.00631 113.6 160.0 152(12) 0.00658 113.5 159.8 157(13) 0.00638 113.4 159.5 159(13) 0.00628 113.4 159.1 157(13) 0.00638 113.3 158.7 158(13) 0.00635 113.3 158.1 154(12) 0.00650 113.3 157.5 154(12) 0.00650 113.2 156.9 147(12) 0.00682 113.2 156.2 147(12) 0.00679 113.2 155.5 155(12) 0.00644 113.1 154.7 159(13) 0.00628 113.1 153.9 146(12) 0.00685 113.1 153.1 147(12) 0.00679 113.1 152.2 151(12) 0.00661 113.1 151.4 144(12) 0.00692 113.2 150.5 138(12) 0.00727 113.2 149.7 146(12) 0.00685 113.2 148.8 136(12) 0.00734 113.2 147.9 145(12) 0.00689 113.3 147.0 141(12) 0.00707 113.3 146.1 141(12) 0.00707 113.4 145.2 149(12) 0.00671 113.5 144.3 141(12) 0.00711 113.5 143.4 136(12) 0.00734 113.6 142.5 146(12) 0.00685 113.7 141.6 144(12) 0.00696 113.8 140.7 144(12) 0.00696 113.9 139.8 140(12) 0.00715 114.0 138.9 144(12) 0.00692 114.2 138.1 140(12) 0.00715 114.3 137.3 144(12) 0.00696 114.5 136.5 134(12) 0.00747 114.6 135.7 144(12) 0.00696 114.8 135.0 139(12) 0.00718 115.0 134.3 138(12) 0.00723 115.2 133.7 136(12) 0.00734 115.4 133.1 131(11) 0.00763 115.6 132.6 147(12) 0.00682 115.8 132.1 138(12) 0.00723 116.0 131.7 138(12) 0.00727 116.3 131.3 127(11) 0.00785 116.6 131.0 138(12) 0.00727 116.8 130.8 133(12) 0.00751 117.1 130.6 138(12) 0.00727 117.4 130.6 142(12) 0.00704 117.7 130.5 137(12) 0.00731 118.1 130.6 135(12) 0.00742 118.4 130.8 134(12) 0.00747 118.8 131.0 137(12) 0.00731 119.1 131.3 142(12) 0.00704 119.5 131.7 138(12) 0.00723 119.9 132.2 144(12) 0.00692 120.3 132.7 136(12) 0.00734 120.8 133.4 138(12) 0.00723 121.2 134.1 137(12) 0.00731 121.7 134.9 144(12) 0.00692 122.2 135.8 133(12) 0.00751 122.7 136.8 133(12) 0.00751 123.2 137.9 140(12) 0.00715 123.7 139.0 144(12) 0.00696 124.3 140.2 135(12) 0.00742 124.9 141.4 147(12) 0.00682 125.5 142.7 137(12) 0.00731 126.1 144.1 145(12) 0.00689 126.7 145.5 141(12) 0.00707 127.4 146.9 139(12) 0.00718 128.0 148.4 141(12) 0.00711 128.7 149.8 148(12) 0.00675 129.4 151.3 138(12) 0.00727 130.2 152.8 141(12) 0.00707 130.9 154.3 148(12) . . . _pd_meas_number_of_points 3609 _pd_proc_number_of_points 3609 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 483.627 509.254 0.00 12.74120 23.16 0 1 0 o 820.756 808.674 0.00 8.09084 14.56 0 1 -1 o 1721.083 1828.123 0.00 7.25583 23.89 0 1 1 o 44.483 30.506 180.00 6.47147 0.53 0 0 2 o 546.452 515.833 180.00 6.37060 6.47 0 1 -2 o 442.540 435.159 180.00 5.34273 3.40 1 0 0 o 1152.836 1149.145 180.00 5.08292 8.12 1 0 -1 o 92.649 107.717 180.00 4.96748 0.65 1 -1 0 o 998.786 1029.794 180.00 4.73758 6.33 0 1 2 o 207.516 205.838 180.00 4.72459 1.33 1 -1 -1 o 569.118 561.546 180.00 4.52606 3.55 1 0 1 o 632.239 587.145 0.00 4.50809 3.34 1 -1 1 o 78.797 59.837 180.00 4.35969 0.40 1 0 -2 o 519.717 465.794 180.00 4.27705 2.88 0 0 3 o 1990.775 1825.359 180.00 4.24707 10.34 0 2 0 o 1070.503 1119.235 180.00 4.04542 4.66 0 2 -1 o 3.781 3.703 180.00 4.00381 0.02 1 1 -1 o 11.429 11.164 180.00 3.99083 0.05 0 1 -3 o 771.587 755.218 0.00 3.97179 3.31 1 1 0 o 69.921 68.462 0.00 3.97121 0.29 1 -1 -2 o 406.193 466.617 0.00 3.91039 1.97 1 0 2 o 472.659 467.660 180.00 3.72611 1.69 0 2 1 o 1322.103 1307.124 0.00 3.72296 4.99 1 -1 2 o 402.553 412.847 0.00 3.70140 1.44 1 1 -2 o 1051.399 1177.172 0.00 3.66407 3.86 0 2 -2 o 4.595 4.479 0.00 3.62792 0.02 1 1 1 o 856.359 818.205 180.00 3.61903 2.88 0 1 3 o 631.381 628.744 180.00 3.57963 2.37 1 -2 0 o 992.140 1030.638 0.00 3.51463 3.42 1 0 -3 o 1435.387 1482.986 0.00 3.51093 5.41 1 -2 1 o 19.587 25.346 0.00 3.39870 0.06 1 -2 -1 o 587.568 687.342 180.00 3.37757 1.97 1 -1 -3 o 29896.850 28559.314 0.00 3.25647 100.00 0 2 2 o 7.220 7.187 180.00 3.23574 0.02 1 1 -3 o 946.291 919.828 180.00 3.18620 2.69 0 0 4 o 14.384 13.900 180.00 3.18530 0.04 1 1 2 o 2637.494 2229.238 180.00 3.13708 6.67 0 2 -3 o 583.442 498.894 0.00 3.13275 1.47 0 1 -4 o 120.457 102.431 0.00 3.09984 0.32 1 -2 2 o 346.478 296.318 0.00 3.09332 0.85 1 -1 3 o 247.252 223.742 180.00 3.07599 0.59 1 -2 -2 o 1920.306 1781.206 0.00 3.06165 5.43 1 0 3 o 280.730 261.477 180.00 3.05472 0.67 1 2 -1 o 6.533 11.906 180.00 2.94115 0.01 1 2 0 o 2432.491 2048.841 180.00 2.90294 5.17 1 0 -4 o 1045.018 922.223 0.00 2.88789 2.62 0 1 4 o 350.935 446.214 0.00 2.84437 0.82 1 2 -2 o 158.440 224.571 180.00 2.83003 0.33 0 2 3 o -0.162 7.380 0.00 2.76085 0.00 1 2 1 o 100.352 198.020 0.00 2.73129 0.19 1 -2 3 o 0.105 0.181 180.00 2.72403 0.00 1 1 -4 o 26.701 37.411 180.00 2.72325 0.06 1 -1 -4 o 316.504 356.305 0.00 2.71643 0.72 0 3 -1 o 83.419 79.501 180.00 2.70845 0.15 0 3 0 o 687.986 592.562 180.00 2.69695 1.29 1 -2 -3 o 103.443 88.863 0.00 2.69167 0.23 1 1 3 o 1230.515 1121.045 180.00 2.68033 2.26 0 2 -4 o 479.000 495.991 180.00 2.67137 0.88 1 2 -3 o 406.245 481.435 180.00 2.61323 0.72 0 3 -2 o 178.811 206.395 180.00 2.60400 0.31 1 -3 0 o 189.698 218.296 0.00 2.60019 0.34 1 -1 4 o 22.968 24.535 180.00 2.57592 0.04 0 3 1 o 204.994 218.754 180.00 2.57368 0.36 1 -3 1 o 203.270 216.700 180.00 2.57272 0.35 2 -1 -1 o 361.448 384.812 180.00 2.57202 0.67 1 0 4 o 1859.669 1665.847 0.00 2.54307 3.07 2 -1 0 o 136.436 145.152 180.00 2.57136 0.24 2 0 0 o 1525.654 1354.203 180.00 2.54146 2.55 2 0 -1 o 1529.842 1574.502 180.00 2.56240 2.71 1 -3 -1 o 39.990 34.303 0.00 2.52335 0.07 0 1 -5 o 184.303 158.004 0.00 2.52323 0.31 0 0 5 o 565.777 523.280 0.00 2.54824 1.03 1 2 2 o 89.842 92.024 0.00 2.48642 0.14 2 0 -2 o 464.964 478.002 180.00 2.48374 0.80 2 -1 -2 o 238.796 257.008 0.00 2.47381 0.42 2 -1 1 o 1366.851 1491.881 0.00 2.47203 2.15 1 -3 2 o 1.062 1.241 0.00 2.45015 0.00 2 0 1 o 552.072 495.216 180.00 2.42777 0.82 0 3 -3 o 453.331 444.750 180.00 2.41861 0.66 1 0 -5 o 55.285 54.546 180.00 2.41822 0.10 0 3 2 o 3.178 2.188 180.00 2.37843 0.00 1 -2 4 o 736.474 549.274 180.00 2.37463 1.02 2 -2 0 o 178.139 154.597 180.00 2.36879 0.27 1 -3 -2 o 22.806 20.928 180.00 2.36679 0.04 0 2 4 o 505.913 521.787 180.00 2.36229 0.79 1 2 -4 o 15.922 18.177 180.00 2.35486 0.02 2 -2 -1 o 394.356 455.364 0.00 2.35324 0.62 0 1 5 o 237.146 266.980 180.00 2.34737 0.37 1 -2 -4 o 65.961 73.227 0.00 2.34605 0.11 1 1 -5 o 11.094 10.461 180.00 2.33443 0.02 2 1 -1 o 169.492 154.277 0.00 2.33131 0.24 2 0 -3 o 23.635 21.237 0.00 2.32986 0.04 2 -1 -3 o 766.131 753.859 180.00 2.30653 1.20 2 -2 1 o 83.011 82.178 180.00 2.30527 0.11 2 -1 2 o 1047.579 1041.905 180.00 2.30412 1.39 1 -1 -5 o 301.135 303.554 180.00 2.29984 0.48 2 1 0 o 409.392 412.030 180.00 2.30050 0.54 1 1 4 o 677.342 683.167 180.00 2.29963 0.92 0 2 -5 o 6.198 6.269 0.00 2.29002 0.01 2 1 -2 o 82.745 82.551 0.00 2.28605 0.11 1 -3 3 o 697.531 700.606 180.00 2.26809 0.88 2 -2 -2 o 120.265 131.083 180.00 2.26303 0.18 2 0 2 o 0.166 0.190 0.00 2.25404 0.00 1 3 -1 o 260.275 272.572 0.00 2.24186 0.32 1 2 3 o 202.090 226.922 180.00 2.22621 0.25 1 3 0 o 12.364 12.124 0.00 2.21147 0.01 1 3 -2 o 857.833 779.794 0.00 2.20442 1.03 2 1 1 o 264.190 238.531 180.00 2.20200 0.32 0 3 -4 o 89.387 80.904 180.00 2.19929 0.11 1 -1 5 o 52.686 49.587 0.00 2.19240 0.06 2 -2 2 o 147.118 146.052 0.00 2.17985 0.18 2 1 -3 o 1031.734 1033.886 180.00 2.17686 1.31 1 -3 -3 o 433.354 444.722 180.00 2.17031 0.59 1 0 5 o 948.148 1008.459 180.00 2.15964 1.12 0 3 3 o 1069.456 1136.164 180.00 2.15716 1.34 2 0 -4 o 0.982 0.946 0.00 2.13852 0.00 0 0 6 o 228.427 214.772 180.00 2.12353 0.28 2 -2 -3 o 99.268 92.214 180.00 2.12111 0.13 1 3 1 o 317.509 294.643 0.00 2.12096 0.35 0 1 -6 o 15.017 13.879 180.00 2.12054 0.02 2 -1 -4 o 5.140 4.887 0.00 2.10889 0.01 1 3 -3 o 317.259 303.171 180.00 2.10857 0.35 2 -1 3 o 8.982 8.808 180.00 2.10632 0.01 1 2 -5 o 227.094 237.909 180.00 2.10097 0.26 1 -2 5 o 618.209 527.365 0.00 2.07507 0.65 1 0 -6 o 211.632 180.337 0.00 2.06537 0.26 1 -3 4 o 632.618 541.483 180.00 2.06492 0.65 2 -3 0 o 34.732 31.334 180.00 2.05960 0.04 2 1 2 o 352.102 319.818 0.00 2.05918 0.36 2 0 3 o 420.608 391.718 0.00 2.05715 0.43 1 -2 -5 o 0.760 0.761 180.00 2.05122 0.00 0 2 5 o 1195.640 1211.410 180.00 2.04328 1.38 2 -3 -1 o 136.460 132.792 0.00 2.03892 0.15 0 4 -1 o 355.620 341.883 180.00 2.03780 0.36 2 1 -4 o 13.449 12.154 180.00 2.02849 0.02 2 -3 1 o 335.611 303.834 180.00 2.02753 0.35 0 4 0 o 394.758 361.803 180.00 2.02271 0.40 1 1 -6 o 256.915 235.699 0.00 2.02246 0.29 2 -2 3 o 0.051 0.048 0.00 2.02011 0.00 1 -4 0 o 517.806 480.860 180.00 2.01861 0.54 1 -4 1 o 52.180 48.360 180.00 2.01560 0.05 2 2 -1 o 71.614 66.399 180.00 2.01524 0.07 0 4 -2 o 51.695 44.057 0.00 2.00191 0.05 2 2 -2 o 401.155 361.909 0.00 1.99541 0.40 1 1 5 o 37.068 33.769 0.00 1.99475 0.04 0 1 6 o 152.423 141.891 180.00 1.99329 0.17 1 3 2 o 58.132 56.599 180.00 1.99030 0.06 0 2 -6 o 528.995 544.008 180.00 1.98590 0.53 2 2 0 o 130.855 135.023 0.00 1.98561 0.13 1 2 4 o 273.156 286.741 180.00 1.98372 0.27 0 3 -5 o 13.062 14.049 180.00 1.98084 0.01 1 -1 -6 o 879.526 944.137 180.00 1.98059 1.01 1 3 -4 o 266.672 296.676 180.00 1.97499 0.26 1 -4 -1 o 84.939 96.532 180.00 1.97258 0.09 2 -3 -2 o 22.920 26.869 0.00 1.97000 0.03 1 -3 -4 o 146.575 177.414 0.00 1.96720 0.16 1 -4 2 o 20.686 26.481 180.00 1.96419 0.02 0 4 1 o 480.943 647.772 0.00 1.95986 0.47 2 -2 -4 o 279.687 396.411 180.00 1.95520 0.32 2 -3 2 o 331.203 499.495 0.00 1.94960 0.32 2 2 -3 o 0.473 0.490 0.00 1.93028 0.00 0 3 4 o 56.206 83.320 0.00 1.94131 0.06 2 0 -5 o 83.428 122.700 0.00 1.94103 0.09 0 4 -3 o 278.905 243.787 180.00 1.92252 0.25 2 2 1 o 420.164 383.082 180.00 1.91263 0.37 2 -1 -5 o 342.552 320.138 180.00 1.91023 0.37 2 -1 4 o 140.440 133.150 180.00 1.90777 0.12 1 -1 6 o 23.207 20.414 0.00 1.89762 0.02 2 1 3 o 486.966 427.022 0.00 1.89743 0.42 1 -4 -2 o 31.097 29.472 180.00 1.88677 0.03 1 -4 3 o 571.291 611.649 0.00 1.87458 0.49 1 2 -6 o 83.877 90.657 180.00 1.87290 0.08 1 0 6 o 0.984 1.057 180.00 1.86824 0.00 1 -3 5 o 272.380 288.049 0.00 1.86669 0.23 2 -3 -3 o 388.399 408.266 0.00 1.86626 0.39 2 1 -5 o 54.897 57.039 180.00 1.86552 0.05 2 0 4 o 4.677 4.618 180.00 1.86306 0.00 0 4 2 o 130.625 124.004 0.00 1.86148 0.11 2 -2 4 o 687.104 520.685 0.00 1.85070 0.56 1 3 3 o 116.115 95.502 0.00 1.84143 0.10 2 -3 3 o 1394.460 1167.133 0.00 1.84038 1.14 2 2 -4 o 156.161 141.480 0.00 1.83203 0.13 1 -2 6 o 1095.343 996.388 0.00 1.82740 0.89 0 1 -7 o 312.178 283.969 180.00 1.82567 0.27 1 3 -5 o 11.470 10.441 0.00 1.82529 0.01 0 0 7 o 34.710 31.600 0.00 1.82017 0.03 0 4 -4 o 20.015 18.481 0.00 1.81396 0.02 2 2 2 o 106.415 101.337 0.00 1.80952 0.08 1 -2 -6 o 249.609 241.034 180.00 1.80783 0.24 1 0 -7 o 95.366 97.927 0.00 1.79558 0.09 0 2 6 o 288.963 298.837 180.00 1.78982 0.25 1 4 -1 o 357.156 376.030 0.00 1.78775 0.27 2 -2 -5 o 254.329 270.864 0.00 1.78676 0.24 0 3 -6 o 448.596 521.307 0.00 1.78091 0.35 1 -3 -5 o 0.049 0.058 0.00 1.77658 0.00 1 -4 -3 o 152.251 179.891 180.00 1.77574 0.13 1 4 -2 o 330.885 389.865 0.00 1.77538 0.25 1 1 -7 o 189.443 218.994 180.00 1.77394 0.16 1 2 5 o 147.378 160.515 0.00 1.77114 0.12 1 4 0 o 799.255 777.094 0.00 1.76547 0.60 1 -4 4 o 124.837 118.365 180.00 1.76154 0.09 2 -4 0 o 249.095 236.619 180.00 1.75731 0.20 2 0 -6 o 273.352 258.923 180.00 1.75546 0.24 1 1 6 o 224.061 207.981 0.00 1.75180 0.17 0 3 5 o 63.065 56.107 0.00 1.74578 0.05 0 2 -7 o 283.153 250.491 180.00 1.74406 0.22 2 -3 -4 o 302.111 266.863 180.00 1.74374 0.26 2 -4 1 o 380.776 336.594 180.00 1.74371 0.29 0 4 3 o 41.251 36.401 0.00 1.74300 0.03 2 -4 -1 o 9.297 8.403 180.00 1.73797 0.01 3 -1 -1 o 0.051 0.045 180.00 1.73834 0.00 2 1 4 o 181.459 169.570 0.00 1.73552 0.13 1 -1 -7 o 0.435 0.428 180.00 1.73265 0.00 1 4 -3 o 54.226 55.437 180.00 1.73044 0.04 0 1 7 o 443.987 458.545 0.00 1.72978 0.36 3 -1 0 o 357.860 380.608 0.00 1.72685 0.27 2 -1 -6 o 711.890 759.240 0.00 1.72626 0.62 2 -1 5 o 34.238 36.638 0.00 1.72405 0.02 3 -1 -2 o 194.043 207.431 180.00 1.71795 0.15 2 3 -1 o 62.013 66.316 0.00 1.71744 0.04 2 -3 4 o 324.334 346.916 0.00 1.71569 0.23 2 2 -5 o 321.066 343.621 0.00 1.71544 0.25 1 4 1 o 352.113 374.347 180.00 1.71222 0.25 2 3 -2 o 232.111 245.511 180.00 1.71121 0.16 3 0 -1 o 171.461 181.289 0.00 1.71124 0.13 2 1 -6 o 141.516 140.215 180.00 1.70503 0.11 2 -4 2 o 284.872 266.000 0.00 1.69935 0.20 3 0 -2 o 87.518 81.103 180.00 1.69772 0.07 3 0 0 o 468.891 433.210 0.00 1.69431 0.33 2 3 0 o 95.240 88.245 0.00 1.69304 0.06 0 4 -5 o 433.838 403.910 180.00 1.69132 0.29 1 3 4 o 316.906 295.286 180.00 1.69105 0.22 2 2 3 o 326.805 304.745 0.00 1.69087 0.22 2 -4 -2 o 2.005 1.876 180.00 1.68879 0.00 3 -2 -1 o 356.388 335.942 180.00 1.68811 0.27 2 -2 5 o 33.983 32.154 180.00 1.68742 0.02 1 -3 6 o 127.447 121.252 0.00 1.68608 0.09 3 -1 1 o 15.279 14.556 180.00 1.68530 0.01 2 0 5 o 0.487 0.465 0.00 1.68497 0.00 3 -2 0 o 105.595 101.619 180.00 1.68338 0.08 1 2 -7 o 104.852 105.699 180.00 1.67614 0.08 1 3 -6 o 178.759 181.312 180.00 1.67543 0.13 2 3 -3 o 686.562 697.130 0.00 1.67530 0.47 3 -1 -3 o 529.928 552.343 180.00 1.66888 0.40 1 -1 7 o 315.723 325.544 0.00 1.66740 0.22 3 -2 -2 o 459.331 446.582 0.00 1.66377 0.34 1 4 -4 o 337.755 300.229 180.00 1.65984 0.22 3 0 -3 o 448.355 363.957 180.00 1.65583 0.32 1 -4 -4 o 123.049 95.505 180.00 1.65367 0.09 3 -2 1 o 40.132 29.415 180.00 1.65028 0.03 3 0 1 o 90.539 65.637 0.00 1.64950 0.06 1 0 7 o 202.581 158.226 180.00 1.64194 0.14 2 3 1 o 90.901 71.528 0.00 1.64169 0.06 1 -5 1 o 9.384 7.736 0.00 1.64009 0.01 1 -4 5 o 3.966 3.423 180.00 1.63895 0.00 1 -5 0 o 123.198 117.550 180.00 1.63634 0.08 1 4 2 o 155.673 151.147 0.00 1.63586 0.10 0 5 -1 o 301.874 332.750 180.00 1.63114 0.19 2 -4 3 o 82.735 91.550 0.00 1.63082 0.05 2 -2 -6 o 5674.938 6457.877 0.00 1.62824 4.40 1 -2 7 o 407.088 462.516 0.00 1.62437 0.26 3 -1 2 o 16.719 18.080 0.00 1.61978 0.01 0 5 0 o 38.838 40.992 180.00 1.61817 0.02 0 4 4 o 29.277 30.775 0.00 1.61787 0.02 0 5 -2 o 92.841 97.339 180.00 1.61770 0.06 1 -5 2 o 269.959 280.774 180.00 1.61717 0.17 2 -4 -3 o 16.813 17.400 0.00 1.61687 0.01 3 1 -1 o 72.872 75.168 0.00 1.61668 0.05 2 -3 -5 o 707.591 721.056 0.00 1.61592 0.53 2 3 -4 o 285.476 286.589 0.00 1.61498 0.18 3 -2 -3 o 36.711 36.252 180.00 1.61392 0.03 3 1 -2 o 223.417 211.073 180.00 1.61034 0.15 1 -2 -7 o 228.903 213.223 0.00 1.60831 0.17 1 -5 -1 o 25.671 23.817 0.00 1.60644 0.02 1 -3 -6 o 2.215 2.060 180.00 1.60628 0.00 0 3 -7 o 177.312 164.596 180.00 1.60530 0.11 3 0 -4 o 110.411 112.342 0.00 1.59146 0.07 0 1 -8 o 134.593 128.175 0.00 1.60132 0.09 1 2 6 o 229.827 234.298 0.00 1.58957 0.15 2 0 -7 o 73.334 74.765 180.00 1.58930 0.05 2 -3 5 o 282.447 287.504 180.00 1.58807 0.17 0 2 7 o 415.231 421.227 180.00 1.58685 0.28 3 -1 -4 o 665.698 654.005 180.00 1.59803 0.47 3 1 0 o 360.793 356.446 0.00 1.59738 0.22 1 0 -8 o 47.183 47.306 0.00 1.58466 0.03 2 1 5 o 457.284 456.168 180.00 1.58399 0.27 3 0 2 o 428.741 424.288 180.00 1.58306 0.25 3 -2 2 o 0.591 0.599 180.00 1.59353 0.00 2 2 -6 o 124.234 125.853 180.00 1.59310 0.08 0 0 8 o 12.776 12.963 0.00 1.59265 0.01 0 5 1 o 264.071 254.298 0.00 1.58060 0.16 0 5 -3 o 296.855 282.469 0.00 1.57972 0.17 3 -3 0 o 2.943 2.773 180.00 1.57919 0.00 3 1 -3 o 91.797 86.690 0.00 1.57924 0.06 3 -3 -1 o 136.661 127.209 0.00 1.57828 0.09 0 3 6 o 91.434 80.158 180.00 1.57486 0.06 1 1 -8 o 1.238 1.071 0.00 1.57447 0.00 1 4 -5 o 116.722 98.889 180.00 1.57271 0.07 1 -5 3 o 88.321 73.067 180.00 1.57076 0.05 2 3 2 o 769.023 633.993 0.00 1.57033 0.45 2 2 4 o 30.286 24.903 180.00 1.56854 0.02 0 4 -6 o 27.308 22.539 180.00 1.56637 0.02 2 -1 -7 o 348.594 298.524 0.00 1.56286 0.24 2 -1 6 o 115.684 101.346 0.00 1.56091 0.07 1 1 7 o 0.481 0.448 0.00 1.55658 0.00 3 -3 1 o 451.542 413.843 0.00 1.55635 0.27 2 1 -7 o 0.063 0.056 0.00 1.55617 0.00 1 -5 -2 o 233.771 216.271 180.00 1.55446 0.15 3 1 1 o 34.576 31.943 180.00 1.55505 0.02 3 -3 -2 o 31.978 29.679 180.00 1.55373 0.02 0 2 -8 o 188.201 176.313 0.00 1.54992 0.11 1 3 5 o 84.832 79.751 0.00 1.54895 0.05 2 -4 4 o 2.196 2.077 0.00 1.54666 0.00 1 4 3 o 31.941 30.396 0.00 1.54562 0.02 3 -2 -4 o 149.862 142.911 180.00 1.54506 0.10 3 -1 3 o 364.481 359.391 180.00 1.53843 0.20 2 -2 6 o 183.556 181.536 0.00 1.53799 0.10 2 3 -5 o 358.446 354.889 0.00 1.53783 0.21 1 -1 -8 o 302.652 302.527 0.00 1.53645 0.20 1 3 -7 o 16.891 17.091 0.00 1.53455 0.01 1 -4 -5 o 0.472 0.481 0.00 1.53115 0.00 2 -4 -4 o 40.019 40.942 0.00 1.53083 0.03 2 0 6 o 340.773 347.384 180.00 1.52736 0.19 1 -3 7 o 25.543 26.014 0.00 1.52703 0.01 3 1 -4 o 40.921 41.715 180.00 1.52744 0.02 0 1 8 o 342.346 348.168 180.00 1.52668 0.21 0 5 2 o 289.933 289.354 0.00 1.52329 0.17 0 5 -4 o 116.177 114.961 0.00 1.52211 0.06 3 -2 3 o 167.383 163.183 0.00 1.52015 0.09 1 -4 6 o 13.193 12.636 180.00 1.51687 0.01 3 -1 -5 o 119.220 116.067 180.00 1.51367 0.08 3 -3 2 o 37.258 36.798 180.00 1.51269 0.02 3 0 -5 o 10.744 10.685 0.00 1.51229 0.01 1 2 -8 o 4.460 4.800 180.00 1.50907 0.00 3 -3 -3 o 79.244 85.791 180.00 1.50869 0.05 1 -5 4 o 126.724 144.478 0.00 1.50660 0.07 2 -5 0 o 290.222 350.721 0.00 1.50338 0.17 3 0 3 o 14.594 17.799 180.00 1.50270 0.01 2 -5 1 o 54.029 65.949 180.00 1.49893 0.03 0 4 5 o 15.506 18.170 180.00 1.49529 0.01 3 1 2 o 398.338 466.704 0.00 1.49491 0.21 2 -3 -6 o 3.040 3.461 0.00 1.49176 0.00 2 -5 -1 o 49.254 53.977 180.00 1.48719 0.03 1 -5 -3 o 226.110 244.838 180.00 1.48656 0.13 2 3 3 o 11.739 12.803 180.00 1.48687 0.01 2 -2 -7 o 160.125 168.194 0.00 1.48498 0.10 1 -1 8 o 0.246 0.253 180.00 1.48416 0.00 3 2 -1 o 499.024 508.979 0.00 1.48368 0.26 3 2 -2 o 17.173 17.113 0.00 1.48274 0.01 1 5 -1 o 6.902 6.173 0.00 1.47867 0.00 1 4 -6 o 345.069 300.826 0.00 1.47771 0.18 1 5 -2 o 26.175 21.597 0.00 1.47556 0.01 2 -5 2 o 8.450 6.783 180.00 1.47437 0.00 2 2 -7 o 198.404 157.181 180.00 1.47357 0.11 2 4 -1 o 167.853 129.852 0.00 1.47063 0.08 2 4 -2 o 3.991 3.065 0.00 1.47058 0.00 2 -3 6 o 13.604 11.340 0.00 1.46548 0.01 3 2 0 o 10.740 9.087 180.00 1.46486 0.01 3 -2 -5 o 40.947 35.085 0.00 1.46458 0.02 1 0 8 o 67.131 61.689 0.00 1.46229 0.04 1 5 0 o 271.040 249.789 0.00 1.46216 0.14 3 2 -3 o 127.404 117.466 0.00 1.46215 0.07 3 1 -5 o 272.394 260.721 0.00 1.46083 0.15 1 -3 -7 o 208.051 212.359 180.00 1.45766 0.12 1 -2 8 o 340.589 349.089 180.00 1.45734 0.17 2 -4 5 o 50.563 52.910 0.00 1.45496 0.02 0 3 -8 o 17.688 18.616 180.00 1.45383 0.01 1 5 -3 o 140.755 148.503 0.00 1.45319 0.07 3 -3 3 o 180.480 190.346 0.00 1.45323 0.09 0 5 3 o 549.729 581.000 0.00 1.45253 0.29 2 -5 -2 o 9.194 9.737 180.00 1.45226 0.01 2 3 -6 o 22.597 23.873 180.00 1.45156 0.01 2 4 0 o 0.062 0.065 0.00 1.45147 0.00 0 5 -5 o 18.750 19.832 180.00 1.45117 0.01 2 4 -3 o 240.055 253.913 0.00 1.45132 0.12 2 2 5 o 447.502 472.772 0.00 1.45026 0.23 1 4 4 o 99.312 104.689 0.00 1.44970 0.05 3 -1 4 o 59.038 62.031 0.00 1.44910 0.03 3 -3 -4 o 239.848 250.646 0.00 1.44826 0.14 2 1 6 o 14.164 14.643 180.00 1.44723 0.01 0 4 -7 o 95.568 97.752 0.00 1.44656 0.05 1 -2 -8 o 131.564 127.363 180.00 1.44407 0.08 2 0 -8 o 3.400 3.283 180.00 1.44395 0.00 3 -4 0 o 691.837 667.096 0.00 1.44392 0.37 3 -4 -1 o 241.319 204.683 0.00 1.43957 0.13 2 -4 -5 o 28.295 23.491 180.00 1.43851 0.02 3 -2 4 o 1.717 1.363 180.00 1.43740 0.00 1 2 7 o 86.242 70.148 0.00 1.43581 0.04 2 -5 3 o 6.612 5.695 180.00 1.43252 0.00 1 -5 5 o 8.988 8.062 180.00 1.43131 0.00 3 -4 1 o 121.561 115.090 0.00 1.42996 0.06 3 2 1 o 3.772 3.784 0.00 1.42845 0.00 1 5 1 o 7.719 7.901 0.00 1.42791 0.00 _vrf_PLAT731_TB_AcOH ; PROBLEM: Bond Calc 0.99(5), Rep 0.992(5) ...... 9.90 su-Ra RESPONSE: The checkcif routine neglects the co-variance matrix and the restraints employed. These have been accounted for in our calculations. ; _vrf_PLAT732_TB_AcOH ; PROBLEM: Angle Calc 110(10), Rep 110.6(10) ...... 9.90 su-Ra RESPONSE: The checkcif routine neglects the co-variance matrix and the restraints employed. These have been accounted for in our calculations. ; #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#