#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:43:36 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1321 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000030.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000030 loop_ _publ_author_name 'Migliorati, Valentina' 'Ballirano, Paolo' 'Gontrani, Lorenzo' 'Triolo, Alessandro' 'Caminiti, Ruggero' _publ_section_title ; Thermal and Structural Properties of Ethylammonium Chloride and Its Mixture with Water ; _journal_issue 17 _journal_name_full 'The Journal of Physical Chemistry B' _journal_page_first 4887 _journal_page_last 4899 _journal_paper_doi 10.1021/jp2010138 _journal_volume 115 _journal_year 2011 _chemical_formula_sum 'C2 H8 Cl N' _chemical_formula_weight 81.55 _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/m 1' _audit_creation_date 2010-05-18T14:08 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-05-18T14:08 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 93.8491(14) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 8.20987(14) _cell_length_b 5.99729(8) _cell_length_c 4.54601(7) _cell_volume 223.327(6) _computing_structure_refinement GSAS _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 0.77479 _exptl_absorpt_correction_T_min 0.76997 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.10041 Correction is not refined. ; _pd_block_id 2010-05-18T14:08|35_OPT|paolo|Bruker_AXS_D8_Advance _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.022 _pd_meas_2theta_range_max 89.994 _pd_meas_2theta_range_min 8.0 _pd_meas_number_of_points 3728 _pd_phase_name ethyl _pd_proc_2theta_range_inc 0.022 _pd_proc_2theta_range_max 89.994 _pd_proc_2theta_range_min 8.0 _pd_proc_info_datetime 2010-05-18T14:08:45 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 30 terms. Shifted Chebyshev function of 1st kind 1: 497.947 2: -455.277 3: 240.729 4: -107.696 5: 70.1962 6: -70.6877 7: 87.7358 8: -63.5461 9: 21.3617 10: 10.1336 11: -9.60440 12: -1.85641 13: 17.5064 14: -23.6034 15: 19.6382 16: -8.93857 17: 7.65216 18: -9.02450 19: 12.9930 20: -11.8749 21: 12.4174 22: -6.36286 23: 6.91404 24: -1.18096 25: 0.789812 26: 1.78236 27: 2.18917 28: -0.302305 29: -1.98947 30: 3.58766 ; _pd_proc_ls_peak_cutoff 0.00100 _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) = 23.153 #2(GV) = 22.096 #3(GW) = 13.179 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 9.364 #7(S/L) = 0.0198 #8(H/L) = 0.0197 #9(trns) = 0.00 #10(shft)= -3.4627 #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 1.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0458 _pd_proc_ls_prof_wR_expected 0.0424 _pd_proc_ls_prof_wR_factor 0.0600 _pd_proc_number_of_points 3728 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.42 _refine_ls_matrix_type full _refine_ls_number_parameters 63 _refine_ls_number_restraints 27 _refine_ls_R_Fsqd_factor 0.06612 _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.090 _reflns_d_resolution_low 8.191 _reflns_limit_h_max 7 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min -4 _reflns_number_total 407 _cod_data_source_file jp2010138_si_002.cif _cod_data_source_block 35_OPT_publ _cod_original_sg_symbol_H-M 'p 21/m' _cod_database_code 1000030 _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,+y+1/2,-z -1 -x,-y,-z -2 +x,-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 Cl Cl 0.15541(20) 0.75 0.3847(4) 1.0 Uiso 0.0246(4) 2 N N 0.12487(33) 0.25 0.1420(6) 1.0 Uiso 0.0333(12) 2 C C1 0.26734(32) 0.25 -0.0362(6) 1.0 Uiso 0.0333(12) 2 C C2 0.4233(4) 0.25 0.1686(7) 1.0 Uiso 0.0333(12) 2 H H1 0.0240(5) 0.25 0.0144(13) 1.0 Uiso 0.0500(18) 2 H H2 0.5182(5) 0.25 0.0486(12) 1.0 Uiso 0.0500(18) 2 H H3 0.1276(9) 0.1164(5) 0.2668(9) 1.0 Uiso 0.0500(18) 4 H H4 0.2668(9) 0.1158(5) -0.1593(9) 1.0 Uiso 0.0500(18) 4 H H5 0.4252(9) 0.1155(5) 0.2914(9) 1.0 Uiso 0.0500(18) 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 Cl 2.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 International_Tables_Vol_C N 2.0 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 C 4.0 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 16.0 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_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540598 1.000 K\a~1~ 1 1.544390 0.380 K\a~2~ 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H1 Cl H3 76.15(14) 2_555 . 1_565 N H1 Cl H3 76.15(14) 2_555 . -2_565 N H3 Cl H3 151.00(24) 1_565 . -2_565 N C1 N H1 110.3(4) 1_555 . 1_555 N C1 N H3 109.3(4) 1_555 . 1_555 N C1 N H3 109.3(4) 1_555 . -2_565 N H1 N H3 109.2(5) 1_555 . 1_555 N H1 N H3 109.2(5) 1_555 . -2_565 N H3 N H3 109.5(5) 1_555 . -2_565 N N C1 C2 109.24(24) 1_555 . 1_555 N N C1 H4 110.0(4) 1_555 . 1_555 N N C1 H4 110.0(4) 1_555 . -2_565 N C2 C1 H4 108.6(4) 1_555 . 1_555 N C2 C1 H4 108.6(4) 1_555 . -2_565 N H4 C1 H4 110.4(5) 1_555 . -2_565 N C1 C2 H2 109.0(4) 1_555 . 1_555 N C1 C2 H5 109.1(4) 1_555 . 1_555 N C1 C2 H5 109.1(4) 1_555 . -2_565 N H2 C2 H5 109.5(5) 1_555 . 1_555 N H2 C2 H5 109.5(5) 1_555 . -2_565 N H5 C2 H5 110.7(5) 1_555 . -2_565 N Cl H1 N 163.0(5) 2_545 . 1_555 N Cl H3 N 157.7(4) 1_545 . 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 Cl H1 2.258(6) . 2_555 N Cl H3 2.2698(30) . 1_565 N Cl H3 2.2698(30) . -2_555 N N C1 1.467(4) . 1_555 N N H1 0.979(6) . 1_555 N N H3 0.981(4) . 1_555 N N H3 0.981(4) . -2_555 N N H4 2.024(6) . 1_555 N N H4 2.024(6) . -2_555 N C1 N 1.467(4) . 1_555 N C1 C2 1.532(4) . 1_555 N C1 H1 2.027(5) . 1_555 N C1 H2 2.070(5) . 1_555 N C1 H3 2.017(6) . 1_555 N C1 H3 2.017(6) . -2_555 N C1 H4 0.980(4) . 1_555 N C1 H4 0.980(4) . -2_555 N C1 H5 2.071(6) . 1_555 N C1 H5 2.071(6) . -2_555 N C2 C1 1.532(4) . 1_555 N C2 H2 0.981(6) . 1_555 N C2 H4 2.065(6) . 1_555 N C2 H4 2.065(6) . -2_555 N C2 H5 0.981(4) . 1_555 N C2 H5 0.981(4) . -2_555 N H1 Cl 2.258(6) . 2_545 N H1 N 0.979(6) . 1_555 N H1 C1 2.027(5) . 1_555 N H1 H3 1.597(7) . 1_555 N H1 H3 1.597(7) . -2_555 N H2 C1 2.070(5) . 1_555 N H2 C2 0.981(6) . 1_555 N H2 H5 1.602(7) . 1_555 N H2 H5 1.602(7) . -2_555 N H3 Cl 2.2698(30) . 1_545 N H3 N 0.981(4) . 1_555 N H3 C1 2.017(6) . 1_555 N H3 H1 1.597(7) . 1_555 N H3 H3 1.602(6) . -2_555 N H4 N 2.024(6) . 1_555 N H4 C1 0.980(4) . 1_555 N H4 C2 2.065(6) . 1_555 N H4 H4 1.609(6) . -2_555 N H5 C1 2.071(6) . 1_555 N H5 C2 0.981(4) . 1_555 N H5 H2 1.602(7) . 1_555 N H5 H5 1.613(6) . -2_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1720.0 0.000581 1731.32324 1731.31897 1744.0 0.000573 1707.58789 1707.58398 1748.0 0.000572 1684.68066 1684.67737 1684.0 0.000594 1662.58997 1662.58716 1559.0 0.000641 1641.29724 1641.29517 1648.0 0.000607 1620.78674 1620.78467 1632.0 0.000613 1601.04065 1601.03931 1541.0 0.000649 1582.04333 1582.04224 1533.0 0.000652 1563.77844 1563.77783 1517.0 0.000659 1546.22754 1546.22705 1501.0 0.000666 1529.37183 1529.37122 1516.0 0.000660 1513.19580 1513.19568 1533.0 0.000652 1497.68091 1497.68115 1412.0 0.000708 1482.80981 1482.81018 1451.0 0.000689 1468.56323 1468.56348 1485.0 0.000673 1454.92542 1454.92566 1443.0 0.000693 1441.87817 1441.87866 1469.0 0.000681 1429.40137 1429.40222 1374.0 0.000728 1417.48108 1417.48193 1427.0 0.000701 1406.09851 1406.09949 1387.0 0.000721 1395.23560 1395.23633 1377.0 0.000726 1384.87500 1384.87683 1409.0 0.000710 1375.00122 1375.00244 1376.0 0.000727 1365.59668 1365.59778 1343.0 0.000745 1356.64453 1356.64575 1445.0 0.000692 1348.12732 1348.12903 1329.0 0.000752 1340.03088 1340.03247 1396.0 0.000716 1332.33789 1332.33948 1362.0 0.000734 1325.03296 1325.03442 1307.0 0.000765 1318.10095 1318.10266 1318.0 0.000759 1311.52649 1311.52795 1267.0 0.000789 1305.29407 1305.29590 1300.0 0.000769 1299.38940 1299.39148 1308.0 0.000765 1293.79919 1293.80078 1306.0 0.000766 1288.50854 1288.51013 1253.0 0.000798 1283.50305 1283.50439 1285.0 0.000778 1278.76953 1278.77124 1238.0 0.000808 1274.29578 1274.29724 1329.0 0.000752 1270.06848 1270.06982 1238.0 0.000808 1266.07458 1266.07617 1291.0 0.000775 1262.30212 1262.30347 1225.0 0.000816 1258.73950 1258.74109 1234.0 0.000810 1255.37537 1255.37646 1240.0 0.000806 1252.19763 1252.19934 1235.0 0.000810 1249.19604 1249.19763 1256.0 0.000796 1246.35974 1246.36121 1260.0 0.000794 1243.67847 1243.67944 1334.0 0.000750 1241.14197 1241.14331 1212.0 0.000825 1238.74121 1238.74255 1248.0 0.000801 1236.46655 1236.46777 1250.0 0.000800 1234.30750 1234.30933 1300.0 0.000769 1232.25781 1232.25879 1209.0 0.000827 1230.30688 1230.30811 1221.0 0.000819 1228.44849 1228.44971 1240.0 0.000806 1226.67273 1226.67395 1238.0 0.000808 1224.97351 1224.97473 1192.0 0.000839 1223.34277 1223.34399 1148.0 0.000871 1221.77368 1221.77515 1265.0 0.000791 1220.25977 1220.26062 1234.0 0.000810 1218.79468 1218.79553 1204.0 0.000831 1217.37122 1217.37219 1208.0 0.000828 1215.98425 1215.98535 1227.0 0.000815 1214.62793 1214.62915 1223.0 0.000818 1213.29749 1213.29858 1190.0 0.000840 1211.98694 1211.98767 1176.0 0.000850 1210.69128 1210.69226 1186.0 0.000843 1209.40637 1209.40759 1179.0 0.000848 1208.12817 1208.12891 1164.0 0.000859 1206.85107 1206.85168 1210.0 0.000826 1205.57214 1205.57312 1172.0 0.000853 1204.28723 1204.28833 1207.0 0.000829 1202.99341 1202.99390 1132.0 0.000883 1201.68604 1201.68713 1170.0 0.000855 1200.36353 1200.36475 1216.0 0.000822 1199.02197 1199.02246 1170.0 0.000855 1197.65857 1197.65955 1153.0 0.000867 1196.27087 1196.27197 1205.0 0.000830 1194.85681 1194.85803 1257.0 0.000796 1193.41357 1193.41479 1182.0 0.000846 1191.94031 1191.94153 1217.0 0.000822 1190.43384 1190.43518 1227.0 0.000815 1188.89307 1188.89417 1191.0 0.000840 1187.31604 1187.31726 1205.0 0.000830 1185.70166 1185.70276 1141.0 0.000876 1184.04883 1184.04993 1167.0 0.000857 1182.35596 1182.35718 1206.0 0.000829 1180.62244 1180.62366 1140.0 0.000877 1178.84717 1178.84802 1172.0 0.000853 1177.02954 1177.03040 1165.0 0.000858 1175.16882 1175.16956 1162.0 0.000861 1173.26453 1173.26538 1197.0 0.000835 1171.31580 1171.31689 1122.0 0.000891 1169.32336 1169.32471 1181.0 0.000847 1167.28638 1167.28784 1166.0 0.000858 1165.20496 1165.20642 1137.0 0.000880 1163.07874 1165.23535 1150.0 0.000870 1160.90845 1164.01538 1111.0 0.000900 1158.69397 1162.01392 1106.0 0.000904 1156.43469 1159.99170 1152.0 0.000868 1154.13281 1157.95264 1082.0 0.000924 1151.78662 1155.90063 1109.0 0.000902 1149.39844 1153.84082 1106.0 0.000904 1146.96777 1151.78137 1158.0 0.000864 1144.49524 1149.72815 1153.0 0.000867 1141.98181 1147.69312 1160.0 0.000862 1139.42810 1145.68713 1171.0 0.000854 1136.83533 1143.72534 1183.0 0.000845 1134.20300 1141.82800 1245.0 0.000803 1131.53333 1140.01904 1172.0 0.000853 1128.82642 1138.33228 1211.0 0.000826 1126.08398 1136.81165 1175.0 0.000851 1123.30603 1135.52380 1185.0 0.000844 1120.49414 1134.59790 1133.0 0.000883 1117.64929 1134.38745 1247.0 0.000802 1114.77307 1135.98621 1289.0 0.000776 1111.86487 1142.37952 1206.0 0.000829 1108.92798 1160.02759 1326.0 0.000754 1105.96167 1199.54980 1362.0 0.000734 1102.96826 1273.81970 1462.0 0.000684 1099.94836 1393.99316 1565.0 0.000639 1096.90332 1567.62268 1753.0 0.000570 1093.83484 1802.46265 1935.0 0.000517 1090.74329 2115.69922 2539.0 0.000394 1087.62964 2546.06152 3171.0 0.0003154 1084.49609 3159.08252 3981.0 0.0002512 1081.34326 4012.23486 4718.0 0.0002120 1078.17297 5042.07617 5367.0 0.0001863 1074.98511 5936.78125 6070.0 0.0001647 1071.78259 6203.73438 6193.0 0.0001615 1068.56519 5550.42725 5302.0 0.0001886 1065.33496 4243.08838 3288.0 0.0003041 1062.09290 2886.64673 2010.0 0.000498 1058.83984 1918.09961 1388.0 0.000720 1055.57703 1402.86670 1162.0 0.000861 1052.30603 1188.76501 1184.0 0.000845 1049.02759 1113.74207 1074.0 0.000931 1045.74353 1086.91492 1036.0 0.000965 1042.45398 1073.79871 1064.0 0.000940 1039.16077 1064.65454 1043.0 0.000959 1035.86450 1057.14404 1048.0 0.000954 1032.56702 1050.61389 1020.0 0.000980 1029.26880 1044.76953 1041.0 0.000961 1025.97095 1039.42969 990.0 0.001010 1022.67426 1034.47021 1009.0 0.000991 1019.38049 1029.80444 997.0 0.001003 1016.09009 1025.36877 990.0 0.001010 1012.80389 1021.11682 1033.0 0.000968 1009.52313 1017.01379 939.0 0.001065 1006.24847 1013.03345 987.0 0.001013 1002.98126 1009.15564 1049.0 0.000953 999.72229 1005.36578 1007.0 0.000993 996.47205 1001.65021 1038.0 0.000963 993.23187 994.63953 1037.0 0.000964 990.00171 990.00287 932.0 0.001073 986.78357 986.78461 984.0 0.001016 983.57733 983.57861 1003.0 0.000997 980.38416 980.38531 980.0 0.001020 977.20447 977.20563 930.0 0.001075 974.03888 974.04010 900.0 0.001111 970.88873 970.88995 976.0 0.001025 967.75397 967.75519 937.0 0.001067 964.63574 964.63678 955.0 0.001047 961.53412 961.53522 942.0 0.001062 958.45001 958.45099 905.0 0.001105 955.38446 955.38531 883.0 0.001133 952.33691 952.33801 889.0 0.001125 949.30841 949.30988 930.0 0.001075 946.29999 946.30103 903.0 0.001107 943.31085 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236.02745 236.0 0.00424 207.66341 233.43352 241.0 0.00415 207.63789 231.13214 237.0 0.00422 207.61340 228.95433 228.0 0.00439 207.58983 226.76103 223.0 0.00448 207.56728 224.47615 213.0 0.00469 207.54572 222.14191 208.0 0.00481 207.52504 219.89781 243.0 0.00412 207.50539 217.87163 236.0 0.00424 207.48676 216.13342 231.0 0.00433 207.46901 214.70010 218.0 0.00459 207.45226 213.55048 223.0 0.00448 207.43640 212.64339 209.0 0.00478 207.42154 211.93449 220.0 0.00455 207.40761 211.39589 214.0 0.00467 207.39456 210.96780 199.0 0.00503 207.38240 210.63333 213.0 0.00469 207.37125 210.39604 228.0 0.00439 207.36092 210.18820 212.0 0.00472 207.35153 210.02298 207.0 0.00483 207.34303 209.89134 210.0 0.00476 207.33537 209.78630 208.0 0.00481 207.32857 209.70255 224.0 0.00446 207.32263 209.63602 198.0 0.00505 207.31754 209.58382 226.0 0.00442 207.31329 209.54388 215.0 0.00465 207.30983 209.51460 197.0 0.00508 207.30714 209.49521 239.0 0.00418 207.30536 209.49474 191.0 0.00524 207.30434 209.49367 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207.55954 237.43944 222.0 0.00450 207.57472 243.78423 260.0 0.00385 207.59027 251.44205 239.0 0.00418 207.60588 260.35995 279.0 0.00358 207.62183 270.21210 243.0 0.00412 207.63782 280.50540 279.0 0.00358 207.65408 290.82742 286.0 0.003497 207.67041 300.91843 307.0 0.003257 207.68689 310.43265 338.0 0.002959 207.70345 318.57318 341.0 0.002933 207.72008 324.66016 344.0 0.002907 207.73680 328.29745 360.0 0.002778 207.75352 329.53110 338.0 0.002959 207.77036 328.51233 330.0 0.003030 207.78708 325.44379 316.0 0.003165 207.80383 320.52158 312.0 0.003205 207.82057 314.00266 278.0 0.00360 207.83722 306.51230 285.0 0.00351 207.85385 299.00751 262.0 0.00382 207.87033 292.29031 263.0 0.00380 207.88672 286.67612 283.0 0.00353 207.90297 282.02145 291.0 0.003436 207.91910 278.06235 289.0 0.003460 207.93507 274.39767 283.0 0.00353 207.95087 270.62601 278.0 0.00360 207.96643 266.43503 265.0 0.00377 207.98181 261.66245 233.0 0.00429 207.99695 256.27945 259.0 0.00386 208.01183 250.44725 245.0 0.00408 208.02643 244.53278 234.0 0.00427 208.04083 239.00298 242.0 0.00413 208.05484 234.20480 217.0 0.00461 208.06853 230.32335 215.0 0.00465 208.08197 227.30435 209.0 0.00478 208.09505 225.24324 209.0 0.00478 208.10774 223.92506 222.0 0.00450 208.12015 223.16241 207.0 0.00483 208.13210 222.95885 225.0 0.00444 208.14360 223.33200 223.0 0.00448 208.15475 224.37521 217.0 0.00461 208.16548 226.20879 224.0 0.00446 208.17580 228.96928 207.0 0.00483 208.18567 232.71941 236.0 0.00424 208.19499 237.35373 228.0 0.00439 208.20396 242.58055 250.0 0.00400 208.21236 247.82510 237.0 0.00422 208.22032 252.23874 268.0 0.00373 208.22774 254.83012 253.0 0.00395 208.23466 254.95833 230.0 0.00435 208.24104 252.72070 251.0 0.00398 208.24690 248.96437 233.0 0.00429 208.25226 244.78708 214.0 0.00467 208.25702 241.15445 245.0 0.00408 208.26126 238.77109 232.0 0.00431 208.26492 238.03983 255.0 0.00392 208.26807 239.07457 250.0 0.00400 208.27057 241.69846 248.0 0.00403 208.27254 245.43694 243.0 0.00412 208.27390 249.56337 246.0 0.00407 208.27464 253.28552 241.0 0.00415 208.27486 255.87401 218.0 0.00459 208.27437 256.76273 223.0 0.00448 208.27338 255.57457 248.0 0.00403 208.27171 252.34444 287.0 0.003484 208.26947 247.64502 274.0 0.00365 208.26665 242.36516 210.0 0.00476 208.26315 237.31308 221.0 0.00452 208.25908 233.04620 228.0 0.00439 208.25446 229.86011 221.0 0.00452 208.24911 227.79935 248.0 0.00403 208.24315 226.70583 259.0 0.00386 208.23665 226.26549 245.0 0.00408 208.22948 226.05605 226.0 0.00442 208.22173 225.64447 254.0 0.00394 208.21335 224.74207 216.0 0.00463 208.20441 223.32170 197.0 0.00508 208.19481 221.55836 208.0 0.00481 208.18459 219.68237 214.0 0.00467 208.17383 217.89046 234.0 0.00427 208.16243 216.30580 217.0 0.00461 208.15047 214.99887 196.0 0.00510 208.13791 213.98344 232.0 0.00431 208.12479 213.23781 199.0 0.00503 208.11105 212.72072 215.0 0.00465 208.09668 212.38161 217.0 0.00461 208.08186 212.17552 220.0 0.00455 208.06644 212.06555 191.0 0.00524 208.05043 212.02667 221.0 0.00452 208.03397 212.04382 213.0 0.00469 208.01685 212.11157 193.0 0.00518 207.99928 212.23270 198.0 0.00505 207.98119 212.41797 211.0 0.00474 207.96252 212.68971 207.0 0.00483 207.94342 213.08159 232.0 0.00431 207.92378 213.64236 233.0 0.00429 207.90364 214.43181 226.0 0.00442 207.88307 215.51851 216.0 0.00463 207.86198 216.97122 232.0 0.00431 207.84039 218.84065 229.0 0.00437 207.81847 221.15865 233.0 0.00429 207.79599 223.91733 199.0 0.00503 207.77312 227.07912 248.0 0.00403 207.74983 230.57385 222.0 0.00450 207.72617 234.30426 247.0 0.00405 207.70209 238.26863 227.0 0.00441 207.67758 242.63939 240.0 0.00417 207.65271 247.84003 271.0 0.00369 207.62749 254.29103 275.0 0.00364 207.60190 262.16553 223.0 0.00448 207.57594 271.25082 287.0 0.003484 207.54971 280.83423 272.0 0.00368 207.52310 289.64484 285.0 0.00351 207.49615 296.14728 330.0 0.003030 207.46892 299.00467 336.0 0.002976 207.44138 297.77515 315.0 0.003175 207.41365 292.79529 316.0 0.003165 207.38556 285.17496 269.0 0.00372 207.35719 276.52237 290.0 0.003448 207.32858 268.28098 248.0 0.00403 207.29977 261.47052 265.0 0.00377 207.27075 256.65048 250.0 0.00400 207.24141 253.79478 259.0 0.00386 207.21196 252.44783 224.0 0.00446 207.18231 251.86861 229.0 0.00437 207.15237 251.26564 268.0 0.00373 207.12231 250.08279 275.0 0.00364 207.09212 248.17212 247.0 0.00405 207.06168 245.77647 240.0 0.00417 207.03117 243.48053 267.0 0.00375 207.00043 241.98969 256.0 0.00391 206.96962 241.97816 225.0 0.00444 206.93864 244.04611 244.0 0.00410 206.90758 248.56715 225.0 0.00444 206.87636 255.65300 276.0 0.00362 206.84506 265.06735 271.0 0.00369 206.81363 276.12790 301.0 0.003322 206.78215 287.70532 302.0 0.003311 206.75060 298.17792 361.0 0.002770 206.71893 305.68112 359.0 0.002786 206.68718 308.79980 368.0 0.002717 206.65535 307.30463 341.0 0.002933 206.62350 302.31699 330.0 0.003030 206.59154 295.47095 278.0 0.00360 206.55959 288.54126 308.0 0.003247 206.52747 282.86838 288.0 0.003472 206.49539 279.23303 263.0 0.00380 206.46324 277.71957 259.0 0.00386 206.43100 277.74875 277.0 0.00361 206.39882 278.21945 275.0 0.00364 206.36656 277.86185 286.0 0.003497 206.33427 275.73407 296.0 0.003378 206.30190 271.54947 273.0 0.00366 206.26953 265.80542 284.0 0.00352 206.23711 259.31479 253.0 0.00395 206.20462 252.88254 239.0 0.00418 206.17216 247.21527 205.0 0.00488 206.13966 242.72676 240.0 0.00417 206.10707 239.53543 231.0 0.00433 206.07443 237.47148 235.0 0.00426 206.04181 236.11095 259.0 0.00386 206.00909 234.89821 247.0 0.00405 205.97636 233.33360 239.0 0.00418 205.94357 231.17413 247.0 0.00405 205.91078 228.47984 245.0 0.00408 205.87788 225.54945 238.0 0.00420 205.84489 222.68259 226.0 0.00442 205.81192 220.09154 210.0 0.00476 205.77879 217.97423 200.0 0.00500 205.74571 216.36588 219.0 0.00457 205.71245 215.24290 223.0 0.00448 205.67917 214.52229 193.0 0.00518 205.64581 214.07570 208.0 0.00481 205.61227 213.74542 183.0 0.00546 205.57877 213.39407 217.0 0.00461 205.54507 212.94044 238.0 0.00420 205.51135 212.38153 217.0 0.00461 205.47751 211.77051 213.0 0.00469 205.44347 211.15933 202.0 0.00495 205.40939 210.61600 240.0 0.00417 205.37514 210.15508 229.0 0.00437 205.34081 209.78160 215.0 0.00465 205.30632 209.49940 210.0 0.00476 205.27170 209.24515 214.0 0.00467 205.23698 209.01373 196.0 0.00510 205.20203 208.79138 193.0 0.00518 205.16705 208.58205 214.0 0.00467 205.13188 208.39487 211.0 0.00474 205.09648 208.24263 202.0 0.00495 205.06104 208.12651 182.0 0.00549 205.02536 208.05331 236.0 0.00424 204.98955 208.02370 220.0 0.00455 204.95357 208.03503 205.0 0.00488 204.91747 208.08318 194.0 0.00515 204.88121 208.17485 241.0 0.00415 204.84473 208.28058 203.0 0.00493 204.80815 208.41901 195.0 0.00513 204.77141 208.61012 221.0 0.00452 204.73448 208.89098 225.0 0.00444 204.69746 209.31752 182.0 0.00549 204.66026 209.96962 226.0 0.00442 204.62302 210.95129 238.0 0.00420 204.58556 212.38498 223.0 0.00448 204.54799 214.40186 203.0 0.00493 204.51033 217.10362 189.0 0.00529 204.47256 220.54108 238.0 0.00420 204.43472 224.65739 214.0 0.00467 204.39684 229.26208 243.0 0.00412 204.35884 234.03596 252.0 0.00397 204.32091 238.35605 278.0 0.00360 204.28282 241.61621 227.0 0.00441 204.24483 243.19504 236.0 0.00424 204.20679 242.84485 251.0 0.00398 204.16878 240.82404 220.0 0.00455 204.13089 237.79358 229.0 0.00437 204.09306 234.51738 201.0 0.00498 204.05533 231.65027 206.0 0.00485 204.01778 229.58640 216.0 0.00463 203.98029 228.61859 202.0 0.00495 203.94310 228.68205 224.0 0.00446 203.90610 229.66061 240.0 0.00417 203.86945 231.17026 216.0 0.00463 203.83305 232.80551 227.0 0.00441 203.79701 234.21318 217.0 0.00461 203.76138 235.21413 244.0 0.00410 203.72617 235.81195 224.0 0.00446 203.69142 236.07076 237.0 0.00422 203.65718 235.97911 254.0 0.00394 203.62360 235.39273 216.0 0.00463 203.59061 234.11868 239.0 0.00418 203.55826 232.16356 251.0 0.00398 203.52673 229.73352 227.0 0.00441 203.49597 227.21837 242.0 0.00413 203.46608 224.95642 209.0 0.00478 203.43703 223.22701 214.0 0.00467 203.40903 222.24763 209.0 0.00478 203.38208 222.20058 202.0 0.00495 203.35625 223.22310 212.0 0.00472 203.33165 225.39322 227.0 0.00441 203.30829 228.69460 224.0 0.00446 203.28629 233.01399 218.0 0.00459 203.26564 238.12427 232.0 0.00431 203.24654 243.73116 257.0 0.00389 203.22896 249.42352 261.0 0.00383 203.21312 254.60477 220.0 0.00455 203.19896 258.53592 264.0 0.00379 203.18666 260.24982 243.0 0.00412 203.17628 259.18121 260.0 0.00385 203.16789 255.55347 266.0 0.00376 203.16162 250.25017 220.0 0.00455 203.15755 244.35541 241.0 0.00415 203.15569 238.80099 204.0 0.00490 203.15627 234.20804 231.0 0.00433 203.15933 230.90576 218.0 0.00459 203.16499 228.94220 240.0 0.00417 203.17328 228.15509 226.0 0.00442 203.18437 228.20773 214.0 0.00467 203.19833 228.55859 239.0 0.00418 203.21521 228.65248 242.0 0.00413 203.23520 228.09535 245.0 0.00408 203.25838 226.79591 232.0 0.00431 203.28481 224.95883 220.0 0.00455 203.31461 222.88980 262.0 0.00382 203.34790 220.84377 224.0 0.00446 203.38470 218.98170 218.0 0.00459 203.42523 217.36021 233.0 0.00429 203.46954 215.99258 241.0 0.00415 203.51767 214.85078 214.0 0.00467 203.56984 213.88408 236.0 0.00424 203.62599 213.08104 215.0 0.00465 203.68636 212.46933 235.0 0.00426 203.75090 212.05702 241.0 0.00415 203.81973 211.87074 233.0 0.00429 203.89313 211.91174 214.0 0.00467 203.97083 212.16731 206.0 0.00485 204.05330 212.61537 217.0 0.00461 204.14023 213.24356 219.0 0.00457 204.23195 214.07076 235.0 0.00426 204.32846 215.14894 229.0 0.00437 204.42972 216.54839 238.0 0.00420 204.53606 218.32132 234.0 0.00427 204.64723 220.45525 219.0 0.00457 204.76335 222.90073 231.0 0.00433 204.88466 225.52031 235.0 0.00426 205.01099 228.00067 225.0 0.00444 205.14241 229.99261 238.0 0.00420 205.27888 231.13837 213.0 0.00469 205.42049 231.28065 225.0 0.00444 205.56738 230.62265 265.0 0.00377 205.71927 229.45071 219.0 0.00457 205.87639 228.21309 183.0 0.00546 206.03854 227.21727 226.0 0.00442 206.20578 226.63420 252.0 0.00397 206.37807 226.52333 215.0 0.00465 206.55528 226.85966 244.0 0.00410 206.73759 227.53784 230.0 0.00435 206.92458 228.35490 222.0 0.00450 207.11633 229.02835 231.0 0.00433 207.31293 229.27853 249.0 0.00402 207.51401 228.97595 223.0 0.00448 207.71965 228.23572 214.0 0.00467 207.92932 227.37291 238.0 0.00420 208.14330 226.71628 212.0 0.00472 208.36140 226.58873 216.0 0.00463 208.58330 227.22362 211.0 0.00474 208.80899 228.76225 250.0 0.00400 209.03783 231.23671 244.0 0.00410 209.26999 234.55847 244.0 0.00410 209.50533 238.50662 225.0 0.00444 209.74319 242.62386 249.0 0.00402 209.98386 246.34592 270.0 0.00370 210.22638 248.98045 278.0 0.00360 210.47086 249.91110 286.0 0.003497 210.71722 248.92429 288.0 0.003472 210.96452 246.31892 269.0 0.00372 211.21307 242.79379 229.0 0.00437 211.46193 239.03183 215.0 0.00465 211.71098 235.62085 205.0 0.00488 211.96001 232.90555 223.0 0.00448 212.20815 231.06175 223.0 0.00448 212.45551 230.08414 229.0 0.00437 212.70102 229.82927 260.0 0.00385 212.94467 230.01324 227.0 0.00441 213.18602 230.29897 201.0 0.00498 213.42416 230.32666 226.0 0.00442 213.65912 229.85617 247.0 0.00405 213.88991 228.82944 223.0 0.00448 214.11607 227.41287 209.0 0.00478 214.33746 225.80325 214.0 0.00467 214.55286 224.20757 207.0 0.00483 214.76224 222.75383 213.0 0.00469 214.96468 221.52356 216.0 0.00463 215.15959 220.54475 206.0 0.00485 215.34673 219.79094 223.0 0.00448 215.52492 219.26299 223.0 0.00448 215.69402 218.89876 218.0 0.00459 215.85304 218.68878 216.0 0.00463 216.00150 218.53387 227.0 0.00441 216.13890 218.43874 217.0 0.00461 216.26433 218.38451 214.0 0.00467 216.37737 218.35715 211.0 0.00474 216.47723 218.34706 233.0 0.00429 216.56334 218.34705 245.0 0.00408 216.63516 218.35220 220.0 0.00455 216.69194 218.35789 220.0 0.00455 216.73320 218.35378 206.0 0.00485 216.75829 218.34935 210.0 0.00476 216.76675 218.33583 221.0 0.00452 216.75804 218.31169 212.0 0.00472 216.73161 218.28871 203.0 0.00493 216.68692 218.19650 217.0 0.00461 216.62369 218.13914 189.0 0.00529 216.54150 218.07014 231.0 0.00433 216.43985 217.98955 218.0 0.00459 216.31874 217.89766 212.0 0.00472 216.17769 217.79495 225.0 0.00444 216.01669 217.68246 202.0 0.00495 215.83563 217.56229 226.0 0.00442 215.63422 217.44637 207.0 0.00483 215.41289 217.32259 197.0 0.00508 215.17152 217.20880 220.0 0.00455 214.91071 217.11810 231.0 0.00433 214.63048 217.05267 221.0 0.00452 214.33113 217.07394 222.0 0.00450 214.01379 217.19705 239.0 0.00418 213.67874 217.45503 222.0 0.00450 213.32730 217.88129 220.0 0.00455 212.96016 218.51639 220.0 0.00455 212.57831 219.32794 231.0 0.00433 212.18358 220.30975 198.0 0.00505 211.77702 221.40085 228.0 0.00439 211.36118 222.50313 235.0 0.00426 210.93733 223.45305 225.0 0.00444 210.50761 224.08633 209.0 0.00478 210.07501 224.27074 233.0 0.00429 209.64163 224.00728 221.0 0.00452 209.21118 223.46048 223.0 0.00448 208.78635 222.89450 220.0 0.00455 208.37064 222.58849 248.0 0.00403 207.96857 222.78748 217.0 0.00461 207.58350 223.68942 240.0 0.00417 207.22105 225.40778 231.0 0.00433 206.88559 227.97707 234.0 0.00427 206.58257 231.31328 256.0 0.00391 206.31815 235.18857 269.0 0.00372 206.09828 239.23232 279.0 0.00358 205.93007 242.91391 268.0 0.00373 205.82069 245.69118 243.0 0.00412 205.77800 247.18918 250.0 0.00400 205.81036 247.35612 228.0 0.00439 205.92690 246.37370 225.0 0.00444 206.13702 244.56754 255.0 0.00392 206.45120 242.21571 211.0 0.00474 206.88066 239.68573 226.0 0.00442 207.43631 237.42009 250.0 0.00400 208.13177 235.83015 217.0 0.00461 208.97919 235.22061 228.0 0.00439 209.99272 235.76543 248.0 0.00403 211.18939 237.51120 230.0 0.00435 212.58173 240.39891 235.0 0.00426 214.19003 244.32155 236.0 0.00424 216.02942 249.15805 265.0 0.00377 218.11914 254.80360 273.0 0.00366 220.48238 261.15402 280.0 0.00357 223.13658 267.92661 246.0 0.00407 226.10773 274.71921 255.0 0.00392 229.41548 280.96707 301.0 0.003322 233.08546 286.04831 331.0 0.003021 237.14954 289.48587 294.0 0.003401 241.62894 291.25153 303.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 0 1 o 239.046 231.828 0.00 8.19135 38.04 1 0 0 2 o 248.919 231.828 0.00 8.19135 14.95 1 1 0 1 o 7.938 8.639 180.00 4.83898 0.78 1 1 0 2 o 8.833 8.639 180.00 4.83898 0.34 0 0 1 1 o 7.804 10.198 0.00 4.53576 0.30 0 0 1 2 o 1.678 10.198 0.00 4.53576 0.00 2 0 0 1 o 179.253 158.595 180.00 4.09568 6.76 1 0 -1 1 o 179.374 163.997 0.00 4.08599 6.35 2 0 0 2 o 173.954 158.595 180.00 4.09568 2.48 1 0 -1 2 o 172.216 163.997 0.00 4.08599 2.31 1 0 1 1 o 1223.851 1215.030 180.00 3.85976 44.88 1 0 1 2 o 1233.446 1215.030 180.00 3.85976 17.09 0 1 1 1 o -2.056 2.138 0.00 3.61764 0.00 0 1 1 2 o -2.056 2.138 0.00 3.61764 0.00 2 1 0 1 o 505.164 479.856 0.00 3.38222 30.02 1 1 -1 1 o 1789.497 1752.106 180.00 3.37676 100.00 2 1 0 2 o 487.684 479.856 0.00 3.38222 10.98 1 1 -1 2 o 1744.470 1752.106 180.00 3.37676 36.88 1 1 1 1 o 414.185 406.143 180.00 3.24567 22.62 1 1 1 2 o 401.907 406.143 180.00 3.24567 8.30 2 0 -1 1 o 486.559 465.961 0.00 3.14668 9.97 2 0 -1 2 o 487.245 465.961 0.00 3.14668 3.77 0 2 0 1 o 2520.078 2582.228 180.00 2.99865 50.10 0 2 0 2 o 2430.482 2582.228 180.00 2.99865 18.29 2 0 1 1 o 298.709 253.942 180.00 2.94311 5.61 2 0 1 2 o 300.507 253.942 180.00 2.94311 2.13 1 2 0 1 o 176.598 162.914 180.00 2.81590 6.69 1 2 0 2 o 182.152 162.914 180.00 2.81590 2.60 2 1 -1 1 o 29.383 24.631 180.00 2.78642 1.11 2 1 -1 2 o 26.006 24.631 180.00 2.78642 0.38 3 0 0 1 o 862.245 848.091 180.00 2.73045 13.68 3 0 0 2 o 809.361 848.091 180.00 2.73045 4.87 2 1 1 1 o 932.286 934.623 180.00 2.64211 31.18 2 1 1 2 o 869.502 934.623 180.00 2.64211 11.02 0 2 1 1 o -1.229 0.050 0.00 2.50142 0.00 0 2 1 2 o -1.229 0.050 0.00 2.50142 0.00 3 1 0 1 o 0.416 5.878 180.00 2.48502 0.00 3 1 0 2 o 4.645 5.878 180.00 2.48502 0.04 2 2 0 1 o 87.392 76.102 0.00 2.41949 2.51 1 2 -1 1 o 78.854 71.041 180.00 2.41749 2.15 2 2 0 2 o 79.924 76.102 0.00 2.41949 0.87 3 0 -1 1 o 1112.884 1083.638 0.00 2.41193 12.64 1 2 -1 2 o 72.645 71.041 180.00 2.41749 0.75 3 0 -1 2 o 1074.792 1083.638 0.00 2.41193 4.62 1 2 1 1 o 668.625 666.477 0.00 2.36800 18.59 1 2 1 2 o 655.699 666.477 0.00 2.36800 6.90 3 0 1 1 o 1.584 12.298 180.00 2.27285 0.00 0 0 2 1 o -0.009 0.671 0.00 2.26788 0.00 3 0 1 2 o 2.942 12.298 180.00 2.27285 0.01 0 0 2 2 o -0.162 0.671 0.00 2.26788 0.00 3 1 -1 1 o 4.243 12.955 0.00 2.23774 0.13 3 1 -1 2 o 5.103 12.955 0.00 2.23774 0.06 1 0 -2 1 o 112.376 130.571 180.00 2.22439 1.21 1 0 -2 2 o 132.164 130.571 180.00 2.22439 0.53 2 2 -1 1 o 326.609 315.364 180.00 2.17081 7.22 2 2 -1 2 o 337.395 315.364 180.00 2.17081 2.81 1 0 2 1 o 304.128 268.531 0.00 2.14888 3.21 1 0 2 2 o 308.232 268.531 0.00 2.14888 1.23 3 1 1 1 o 103.787 95.628 180.00 2.12534 2.12 0 1 2 1 o 771.902 758.435 180.00 2.12128 15.95 3 1 1 2 o 96.840 95.628 180.00 2.12534 0.75 0 1 2 2 o 746.575 758.435 180.00 2.12128 5.84 2 2 1 1 o 119.772 108.905 0.00 2.10045 2.52 2 2 1 2 o 107.665 108.905 0.00 2.10045 0.86 1 1 -2 1 o 165.867 166.128 0.00 2.08556 3.16 1 1 -2 2 o 165.973 166.128 0.00 2.08556 1.19 4 0 0 1 o 306.238 288.211 180.00 2.04784 2.53 2 0 -2 1 o 379.817 374.434 180.00 2.04299 3.03 4 0 0 2 o 292.391 288.211 180.00 2.04784 0.92 2 0 -2 2 o 373.815 374.434 180.00 2.04299 1.13 1 1 2 1 o 126.456 113.424 180.00 2.02294 2.39 3 2 0 1 o 486.420 489.709 0.00 2.01889 9.31 1 1 2 2 o 110.952 113.424 180.00 2.02294 0.80 3 2 0 2 o 442.670 489.709 0.00 2.01889 3.22 1 3 0 1 o 34.157 36.643 180.00 1.94210 0.60 4 1 0 1 o 100.725 107.649 180.00 1.93797 1.62 1 3 0 2 o 34.113 36.643 180.00 1.94210 0.23 2 1 -2 1 o 0.492 0.527 0.00 1.93387 0.01 4 1 0 2 o 96.462 107.649 180.00 1.93797 0.59 2 0 2 1 o 40.376 58.521 0.00 1.92988 0.37 2 1 -2 2 o 0.386 0.527 0.00 1.93387 0.00 2 0 2 2 o 45.308 58.521 0.00 1.92988 0.15 4 0 -1 1 o 10.920 8.761 180.00 1.91527 0.07 4 0 -1 2 o 20.669 8.761 180.00 1.91527 0.05 3 2 -1 1 o 478.153 483.266 180.00 1.87941 7.38 3 2 -1 2 o 536.242 483.266 180.00 1.87941 3.11 2 1 2 1 o 17.852 12.323 0.00 1.83711 0.28 2 1 2 2 o 17.799 12.323 0.00 1.83711 0.11 0 3 1 1 o 27.857 25.166 180.00 1.82930 0.43 0 3 1 2 o 24.429 25.166 180.00 1.82930 0.14 4 1 -1 1 o 70.911 72.948 0.00 1.82449 1.01 4 0 1 1 o 614.242 581.507 0.00 1.82114 3.76 4 1 -1 2 o 80.029 72.948 0.00 1.82449 0.42 4 0 1 2 o 635.858 581.507 0.00 1.82114 1.47 3 2 1 1 o 1.809 1.553 180.00 1.81134 0.04 0 2 2 1 o 17.951 14.832 180.00 1.80882 0.26 3 2 1 2 o 2.361 1.553 180.00 1.81134 0.02 3 0 -2 1 o 70.791 53.347 0.00 1.80516 0.37 0 2 2 2 o 20.090 14.832 180.00 1.80882 0.11 3 0 -2 2 o 58.614 53.347 0.00 1.80516 0.12 2 3 0 1 o 224.675 210.969 180.00 1.79652 3.15 1 3 -1 1 o 665.800 608.249 0.00 1.79570 8.93 2 3 0 2 o 242.889 210.969 180.00 1.79652 1.28 1 3 -1 2 o 692.807 608.249 0.00 1.79570 3.50 1 2 -2 1 o 62.877 68.758 0.00 1.78652 0.93 1 2 -2 2 o 56.833 68.758 0.00 1.78652 0.32 1 3 1 1 o 140.839 129.306 0.00 1.77513 1.86 1 3 1 2 o 126.591 129.306 0.00 1.77513 0.63 1 2 2 1 o 117.545 144.025 180.00 1.74669 1.71 4 1 1 1 o 50.498 57.730 0.00 1.74257 0.57 1 2 2 2 o 124.806 144.025 180.00 1.74669 0.68 4 1 1 2 o 40.038 57.730 0.00 1.74257 0.17 3 1 -2 1 o 199.985 182.508 180.00 1.72856 2.24 3 1 -2 2 o 187.573 182.508 180.00 1.72856 0.80 4 2 0 1 o 183.725 191.604 0.00 1.69111 2.27 3 0 2 1 o 18.373 19.393 180.00 1.68973 0.10 2 2 -2 1 o 269.148 286.065 0.00 1.68838 3.20 2 3 -1 1 o 38.019 40.006 0.00 1.68737 0.47 4 2 0 2 o 183.502 191.604 0.00 1.69111 0.86 3 0 2 2 o 18.908 19.393 180.00 1.68973 0.04 2 2 -2 2 o 276.568 286.065 0.00 1.68838 1.24 2 3 -1 2 o 38.509 40.006 0.00 1.68737 0.18 2 3 1 1 o 352.550 323.955 0.00 1.65369 4.16 2 3 1 2 o 397.842 323.955 0.00 1.65369 1.76 5 0 0 2 o 0.281 0.177 180.00 1.63827 0.00 5 0 0 1 o 0.354 0.177 180.00 1.63827 0.00 3 1 2 1 o 737.576 711.818 0.00 1.62640 7.64 2 2 2 1 o 59.425 56.735 180.00 1.62284 0.73 3 1 2 2 o 744.177 711.818 0.00 1.62640 2.91 2 2 2 2 o 65.657 56.735 180.00 1.62284 0.30 4 2 -1 1 o 2.998 2.695 0.00 1.61412 0.03 3 3 0 1 o 0.024 0.019 180.00 1.61299 0.00 4 2 -1 2 o 2.950 2.695 0.00 1.61412 0.01 3 3 0 2 o 0.060 0.019 180.00 1.61299 0.00 5 1 0 1 o 296.886 317.824 180.00 1.58037 2.79 5 1 0 2 o 303.284 317.824 180.00 1.58037 1.08 5 0 -1 1 o 260.950 276.948 180.00 1.57499 1.13 4 0 -2 1 o 124.098 137.064 0.00 1.57334 0.51 5 0 -1 2 o 244.497 276.948 180.00 1.57499 0.40 4 0 -2 2 o 118.361 137.064 0.00 1.57334 0.19 4 2 1 1 o 329.791 337.601 180.00 1.55657 3.26 4 2 1 2 o 344.796 337.601 180.00 1.55657 1.28 3 2 -2 1 o 25.970 20.743 180.00 1.54655 0.22 3 2 -2 2 o 25.901 20.743 180.00 1.54655 0.08 3 3 -1 1 o 11.538 14.485 180.00 1.53915 0.13 3 3 -1 2 o 7.614 14.485 180.00 1.53915 0.03 5 1 -1 1 o 55.700 53.143 0.00 1.52334 0.48 4 1 -2 1 o 543.407 492.500 180.00 1.52184 4.25 5 1 -1 2 o 60.197 53.143 0.00 1.52334 0.19 4 1 -2 2 o 529.282 492.500 180.00 1.52184 1.57 0 0 3 1 o 8.742 17.792 0.00 1.51192 0.05 5 0 1 1 o 24.944 44.022 0.00 1.50882 0.11 0 0 3 2 o 10.209 17.792 0.00 1.51192 0.02 5 0 1 2 o 35.397 44.022 0.00 1.50882 0.06 1 0 -3 1 o 133.325 164.406 0.00 1.50495 0.58 1 0 -3 2 o 157.528 164.406 0.00 1.50495 0.26 3 3 1 1 o 102.446 105.847 0.00 1.50108 1.00 0 3 2 1 o 469.867 451.083 0.00 1.49965 4.36 0 4 0 1 o 619.653 588.171 0.00 1.49932 2.48 3 3 1 2 o 112.494 105.847 0.00 1.50108 0.41 0 3 2 2 o 471.234 451.083 0.00 1.49965 1.65 0 4 0 2 o 613.303 588.171 0.00 1.49932 0.93 1 3 -2 1 o 53.603 52.845 180.00 1.48687 0.50 1 3 -2 2 o 45.322 52.845 180.00 1.48687 0.16 1 4 0 1 o 92.964 62.180 0.00 1.47482 0.73 3 2 2 1 o 21.974 15.529 0.00 1.47210 0.18 4 0 2 1 o 11.741 7.633 180.00 1.47155 0.05 1 4 0 2 o 87.268 62.180 0.00 1.47482 0.26 1 0 3 1 o 17.489 13.921 180.00 1.46930 0.08 3 2 2 2 o 17.542 15.529 0.00 1.47210 0.05 4 0 2 2 o 8.418 7.633 180.00 1.47155 0.02 0 1 3 1 o 157.773 155.055 0.00 1.46605 1.34 1 0 3 2 o 14.297 13.921 180.00 1.46930 0.02 1 3 2 1 o 88.588 81.124 0.00 1.46366 0.79 5 1 1 1 o 101.621 91.210 0.00 1.46323 0.80 0 1 3 2 o 176.721 155.055 0.00 1.46605 0.56 1 3 2 2 o 93.058 81.124 0.00 1.46366 0.31 1 1 -3 1 o 12.741 11.292 0.00 1.45969 0.10 5 1 1 2 o 103.666 91.210 0.00 1.46323 0.31 1 1 -3 2 o 13.518 11.292 0.00 1.45969 0.04 2 0 -3 1 o 70.048 50.105 0.00 1.45035 0.25 2 0 -3 2 o 54.396 50.105 0.00 1.45035 0.08 5 2 0 1 o -0.064 0.042 180.00 1.43770 0.00 5 2 0 2 o -0.049 0.042 180.00 1.43770 0.00 4 3 0 1 o 58.720 73.893 0.00 1.43050 0.51 4 1 2 1 o 113.326 133.035 0.00 1.42916 0.85 2 3 -2 1 o 0.629 0.773 0.00 1.42884 0.01 1 1 3 1 o 147.976 173.103 0.00 1.42710 1.22 4 3 0 2 o 63.175 73.893 0.00 1.43050 0.21 4 1 2 2 o 114.923 133.035 0.00 1.42916 0.33 2 3 -2 2 o 0.629 0.773 0.00 1.42884 0.00 1 1 3 2 o 134.615 173.103 0.00 1.42710 0.42 0 4 1 1 o 5.534 7.669 180.00 1.42356 0.06 0 4 1 2 o 8.029 7.669 180.00 1.42356 0.03 2 1 -3 1 o 235.312 218.508 0.00 1.40971 1.64 2 4 0 1 o 35.964 30.491 180.00 1.40795 0.27 1 4 -1 1 o 21.958 18.468 0.00 1.40755 0.16 2 1 -3 2 o 271.694 218.508 0.00 1.40971 0.71 2 4 0 2 o 40.008 30.491 180.00 1.40795 0.11 1 4 -1 2 o 24.072 18.468 0.00 1.40755 0.06 1 4 1 1 o 264.821 242.034 180.00 1.39758 1.95 5 2 -1 1 o 181.799 183.600 0.00 1.39436 1.33 1 4 1 2 o 238.741 242.034 180.00 1.39758 0.67 4 2 -2 1 o 86.704 88.541 180.00 1.39321 0.62 5 2 -1 2 o 185.958 183.600 0.00 1.39436 0.51 4 2 -2 2 o 95.560 88.541 180.00 1.39321 0.25 2 3 2 1 o 15.584 13.497 180.00 1.38846 0.13 2 0 3 1 o 370.829 324.170 180.00 1.38841 1.35 2 3 2 2 o 14.085 13.497 180.00 1.38846 0.05 2 0 3 2 o 337.063 324.170 180.00 1.38841 0.47 4 3 -1 1 o 103.100 99.477 180.00 1.38299 0.81 4 3 -1 2 o 116.965 99.477 180.00 1.38299 0.34 5 0 -2 1 o 93.945 78.572 0.00 1.37247 0.29 5 0 -2 2 o 100.430 78.572 0.00 1.37247 0.12 6 0 0 1 o 77.464 40.046 0.00 1.36523 0.25 3 0 -3 1 o 0.090 0.070 0.00 1.36200 0.00 6 0 0 2 o 45.676 40.046 0.00 1.36523 0.06 3 0 -3 2 o 0.063 0.070 0.00 1.36200 0.00 2 4 -1 1 o 141.433 127.698 0.00 1.35353 0.98 2 1 3 1 o 5.294 4.928 0.00 1.35263 0.04 2 4 -1 2 o 144.855 127.698 0.00 1.35353 0.38 0 2 3 1 o 17.556 15.373 180.00 1.35003 0.13 2 1 3 2 o 5.365 4.928 0.00 1.35263 0.01 5 2 1 1 o 27.297 32.289 180.00 1.34782 0.20 0 2 3 2 o 11.744 15.373 180.00 1.35003 0.04 4 3 1 1 o 12.273 15.364 180.00 1.34627 0.09 1 2 -3 1 o 130.458 155.498 180.00 1.34505 0.94 5 2 1 2 o 27.062 32.289 180.00 1.34782 0.07 4 3 1 2 o 12.258 15.364 180.00 1.34627 0.03 1 2 -3 2 o 129.643 155.498 180.00 1.34505 0.35 3 3 -2 1 o 131.025 132.864 0.00 1.33977 0.92 5 1 -2 1 o 1.197 1.214 180.00 1.33788 0.01 3 3 -2 2 o 136.911 132.864 0.00 1.33977 0.36 2 4 1 1 o 39.209 37.798 180.00 1.33596 0.27 5 1 -2 2 o 1.181 1.214 180.00 1.33788 0.00 2 4 1 2 o 35.790 37.798 180.00 1.33596 0.09 6 0 -1 1 o 340.258 356.816 180.00 1.33221 0.99 6 1 0 1 o 0.832 0.871 0.00 1.33117 0.00 6 0 -1 2 o 304.963 356.816 180.00 1.33221 0.34 3 1 -3 1 o 243.212 280.335 0.00 1.32818 1.43 6 1 0 2 o 0.783 0.871 0.00 1.33117 0.00 3 1 -3 2 o 259.305 280.335 0.00 1.32818 0.58 4 2 2 1 o 13.657 11.350 0.00 1.32106 0.10 1 2 3 1 o 18.109 14.929 0.00 1.31943 0.13 4 2 2 2 o 13.692 11.350 0.00 1.32106 0.04 1 2 3 2 o 16.225 14.929 0.00 1.31943 0.04 3 4 0 1 o 226.629 196.521 180.00 1.31422 1.50 3 4 0 2 o 205.685 196.521 180.00 1.31422 0.52 2 2 -3 1 o 49.617 31.832 180.00 1.30565 0.31 2 2 -3 2 o 53.628 31.832 180.00 1.30565 0.13 6 1 -1 1 o 5.364 2.928 180.00 1.30051 0.03 6 1 -1 2 o 7.598 2.928 180.00 1.30051 0.02 3 3 2 1 o 384.412 366.634 180.00 1.29049 2.55 5 0 2 1 o 130.663 127.943 180.00 1.28762 0.37 3 3 2 2 o 377.273 366.634 180.00 1.29049 0.95 3 0 3 1 o 69.530 66.232 180.00 1.28659 0.22 5 0 2 2 o 150.258 127.943 180.00 1.28762 0.16 6 0 1 1 o 32.584 26.183 180.00 1.28372 0.09 3 0 3 2 o 83.095 66.232 180.00 1.28659 0.10 6 0 1 2 o 14.474 26.183 180.00 1.28372 0.02 3 4 -1 1 o 216.083 179.648 0.00 1.27335 1.32 3 4 -1 2 o 162.560 179.648 0.00 1.27335 0.38 5 3 0 1 o 161.739 181.096 0.00 1.26713 1.04 5 3 0 2 o 173.150 181.096 0.00 1.26713 0.42 2 2 3 1 o 285.053 286.621 0.00 1.25991 1.78 5 1 2 1 o 24.245 25.317 180.00 1.25893 0.13 3 1 3 1 o 0.705 0.852 180.00 1.25797 0.01 4 0 -3 1 o 42.885 46.027 180.00 1.25733 0.12 2 2 3 2 o 279.337 286.621 0.00 1.25991 0.66 5 1 2 2 o 26.357 25.317 180.00 1.25893 0.05 6 1 1 1 o 281.045 265.056 0.00 1.25529 1.48 3 1 3 2 o 0.963 0.852 180.00 1.25797 0.00 4 0 -3 2 o 48.408 46.027 180.00 1.25733 0.05 6 1 1 2 o 269.082 265.056 0.00 1.25529 0.54 3 4 1 1 o 7.408 7.202 0.00 1.25154 0.05 0 4 2 1 o 9.115 8.855 0.00 1.25071 0.05 3 4 1 2 o 6.290 7.202 0.00 1.25154 0.02 5 2 -2 1 o 56.177 73.801 180.00 1.24796 0.33 0 4 2 2 o 6.124 8.855 0.00 1.25071 0.01 5 2 -2 2 o 39.230 73.801 180.00 1.24796 0.09 1 4 -2 1 o 37.496 36.404 180.00 1.24327 0.23 6 2 0 1 o 55.576 45.050 180.00 1.24251 0.33 1 4 -2 2 o 44.620 36.404 180.00 1.24327 0.10 3 2 -3 1 o 0.912 0.788 180.00 1.24007 0.00 6 2 0 2 o 51.342 45.050 180.00 1.24251 0.12 5 3 -1 1 o 37.789 35.712 180.00 1.23716 0.23 3 2 -3 2 o 0.825 0.788 180.00 1.24007 0.00 4 3 -2 1 o 279.440 259.045 0.00 1.23636 1.58 5 3 -1 2 o 38.476 35.712 180.00 1.23716 0.09 4 3 -2 2 o 276.020 259.045 0.00 1.23636 0.59 4 1 -3 1 o 8.238 8.922 180.00 1.23058 0.04 1 4 2 1 o 72.214 71.306 0.00 1.22961 0.44 4 1 -3 2 o 9.211 8.922 180.00 1.23058 0.02 1 4 2 2 o 78.927 71.306 0.00 1.22961 0.18 6 2 -1 1 o 268.452 268.149 0.00 1.21746 1.43 6 2 -1 2 o 312.518 268.149 0.00 1.21746 0.62 4 4 0 2 o 87.070 90.348 180.00 1.20974 0.19 6 0 -2 1 o 13.681 13.696 0.00 1.20596 0.03 0 3 3 1 o 82.556 82.305 180.00 1.20588 0.49 2 4 -2 2 o 153.385 152.241 180.00 1.20874 0.33 4 4 0 1 o 91.216 90.348 180.00 1.20974 0.53 2 4 -2 1 o 160.585 152.241 180.00 1.20874 0.90 5 3 1 1 o 69.014 68.521 180.00 1.20430 0.41 6 0 -2 2 o 14.883 13.696 0.00 1.20596 0.01 0 3 3 2 o 90.153 82.305 180.00 1.20588 0.20 1 3 -3 1 o 5.459 4.645 180.00 1.20233 0.03 5 3 1 2 o 95.814 68.521 180.00 1.20430 0.21 1 3 -3 2 o 8.952 4.645 180.00 1.20233 0.02 1 5 0 1 o 26.943 17.945 0.00 1.18680 0.14 4 3 2 1 o 95.135 86.857 180.00 1.18510 0.53 2 4 2 1 o 40.418 37.645 0.00 1.18400 0.24 1 3 3 1 o 115.071 107.402 180.00 1.18392 0.66 1 5 0 2 o 19.364 17.945 0.00 1.18680 0.04 5 2 2 1 o 124.888 117.694 0.00 1.18315 0.65 3 2 3 1 o 59.461 58.984 0.00 1.18235 0.33 6 1 -2 1 o 75.319 75.008 0.00 1.18230 0.36 4 3 2 2 o 86.557 86.857 180.00 1.18510 0.18 2 4 2 2 o 36.717 37.645 0.00 1.18400 0.08 1 3 3 2 o 105.134 107.402 180.00 1.18392 0.23 4 4 -1 1 o 0.671 0.675 180.00 1.18060 0.00 5 2 2 2 o 117.639 117.694 0.00 1.18315 0.23 6 2 1 1 o 24.675 24.710 0.00 1.18013 0.13 3 2 3 2 o 56.453 58.984 0.00 1.18235 0.12 6 1 -2 2 o 71.330 75.008 0.00 1.18230 0.13 4 0 3 1 o 42.028 45.798 0.00 1.17910 0.10 4 4 -1 2 o 0.471 0.675 180.00 1.18060 0.00 6 2 1 2 o 15.109 24.710 0.00 1.18013 0.03 4 0 3 2 o 29.431 45.798 0.00 1.17910 0.03 2 3 -3 1 o 113.115 139.061 180.00 1.17394 0.61 2 3 -3 2 o 125.833 139.061 180.00 1.17394 0.25 7 0 0 1 o 237.141 254.052 0.00 1.17019 0.54 7 0 0 2 o 309.865 254.052 0.00 1.17019 0.26 0 5 1 1 o 15.338 14.355 0.00 1.15960 0.08 4 2 -3 1 o 40.019 37.886 0.00 1.15953 0.20 4 4 1 1 o 166.051 157.250 0.00 1.15751 0.90 4 1 3 1 o 142.154 130.096 180.00 1.15695 0.70 0 5 1 2 o 15.872 14.355 0.00 1.15960 0.03 4 2 -3 2 o 41.861 37.886 0.00 1.15953 0.08 4 4 1 2 o 164.207 157.250 0.00 1.15751 0.34 4 1 3 2 o 139.210 130.096 180.00 1.15695 0.26 3 4 -2 1 o 4.525 4.240 0.00 1.15337 0.02 7 0 -1 1 o 1.204 1.074 180.00 1.15195 0.00 2 5 0 1 o 111.447 93.107 0.00 1.15111 0.54 1 5 -1 1 o 265.281 219.580 180.00 1.15089 1.25 3 4 -2 2 o 5.027 4.240 0.00 1.15337 0.01 5 0 -3 1 o 132.467 110.018 180.00 1.15022 0.27 7 0 -1 2 o 1.212 1.074 180.00 1.15195 0.00 7 1 0 1 o 107.078 99.514 0.00 1.14853 0.48 2 5 0 2 o 99.953 93.107 0.00 1.15111 0.19 1 5 -1 2 o 234.523 219.580 180.00 1.15089 0.42 5 0 -3 2 o 115.743 110.018 180.00 1.15022 0.09 7 1 0 2 o 120.206 99.514 0.00 1.14853 0.20 1 5 1 1 o 48.604 39.291 180.00 1.14542 0.23 1 5 1 2 o 43.635 39.291 180.00 1.14542 0.08 2 3 3 1 o 4.121 2.865 180.00 1.14036 0.02 2 3 3 2 o 4.770 2.865 180.00 1.14036 0.01 6 0 2 1 o 1.753 1.120 180.00 1.13642 0.00 0 0 4 1 o 137.528 144.412 180.00 1.13394 0.34 6 0 2 2 o 0.973 1.120 180.00 1.13642 0.00 1 0 -4 1 o 121.570 137.150 180.00 1.13361 0.29 5 3 -2 1 o 0.578 0.800 0.00 1.13147 0.00 7 1 -1 1 o 11.592 16.904 180.00 1.13127 0.06 0 0 4 2 o 107.570 144.412 180.00 1.13394 0.10 1 0 -4 2 o 110.319 137.150 180.00 1.13361 0.10 5 1 -3 1 o 80.647 84.261 180.00 1.12964 0.34 5 3 -2 2 o 0.711 0.800 0.00 1.13147 0.00 7 1 -1 2 o 13.766 16.904 180.00 1.13127 0.03 6 3 0 1 o 0.118 0.275 0.00 1.12741 0.00 5 1 -3 2 o 62.488 84.261 180.00 1.12964 0.10 3 3 -3 1 o 169.030 196.448 180.00 1.12559 0.82 6 3 0 2 o 0.225 0.275 0.00 1.12741 0.00 3 3 -3 2 o 261.099 196.448 180.00 1.12559 0.47 3 4 2 1 o 11.148 6.151 180.00 1.12148 0.05 2 5 -1 1 o 29.254 13.271 180.00 1.12079 0.14 6 2 -2 1 o 16.429 7.851 180.00 1.11887 0.07 3 4 2 2 o 11.502 6.151 180.00 1.12148 0.02 2 5 -1 2 o 23.204 13.271 180.00 1.12079 0.04 6 1 2 1 o 102.320 86.415 180.00 1.11656 0.45 6 2 -2 2 o 8.598 7.851 180.00 1.11887 0.02 7 0 1 1 o 28.241 27.375 180.00 1.11513 0.07 0 1 4 1 o 2.604 2.508 0.00 1.11420 0.01 1 1 -4 1 o 29.124 28.226 180.00 1.11389 0.14 6 1 2 2 o 88.677 86.415 180.00 1.11656 0.15 1 0 4 1 o 2.011 2.080 180.00 1.11312 0.01 7 0 1 2 o 26.879 27.375 180.00 1.11513 0.02 2 0 -4 1 o 0.634 0.630 0.00 1.11220 0.00 0 1 4 2 o 2.780 2.508 0.00 1.11420 0.00 1 1 -4 2 o 33.156 28.226 180.00 1.11389 0.06 2 5 1 1 o 157.931 133.231 180.00 1.11075 0.75 1 0 4 2 o 2.437 2.080 180.00 1.11312 0.00 2 0 -4 2 o 0.573 0.630 0.00 1.11220 0.00 6 3 -1 1 o 1.785 2.378 0.00 1.10860 0.01 2 5 1 2 o 86.103 133.231 180.00 1.11075 0.16 5 4 0 1 o 0.180 0.303 0.00 1.10605 0.00 6 3 -1 2 o 1.805 2.378 0.00 1.10860 0.00 5 4 0 2 o -0.008 0.303 0.00 1.10605 0.00 3 5 0 1 o 0.245 0.158 0.00 1.09817 0.00 4 2 3 1 o 50.894 43.918 180.00 1.09732 0.23 7 1 1 1 o 3.261 2.633 0.00 1.09634 0.01 3 5 0 2 o 0.233 0.158 0.00 1.09817 0.00 1 1 4 2 o 86.721 96.140 180.00 1.09443 0.16 4 2 3 2 o 53.788 43.918 180.00 1.09732 0.09 1 1 4 1 o 114.439 96.140 180.00 1.09443 0.55 2 1 -4 2 o 60.430 61.992 180.00 1.09355 0.10 7 1 1 2 o 2.570 2.633 0.00 1.09634 0.00 2 1 -4 1 o 59.191 61.992 180.00 1.09355 0.27 7 2 0 1 o 193.513 186.024 180.00 1.09013 0.87