#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:03:36 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1178 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000005.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_4000005 loop_ _publ_author_name 'Gygi, David' 'Bloch, Eric D.' 'Mason, Jarad A.' 'Hudson, Matthew R.' 'Gonzalez, Miguel I.' 'Siegelman, Rebecca L.' 'Darwish, Tamim A.' 'Queen, Wendy L.' 'Brown, Craig M.' 'Long, Jeffrey R.' _publ_section_title ; Hydrogen Storage in the Expanded Pore Metal--Organic Frameworks M2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn) ; _journal_issue 4 _journal_name_full 'Chemistry of Materials' _journal_page_first 1128 _journal_page_last 1138 _journal_paper_doi 10.1021/acs.chemmater.5b04538 _journal_volume 28 _journal_year 2016 _chemical_formula_sum 'C7 H D11.14 Fe O3' _chemical_formula_weight 211.36 _space_group_IT_number 154 _space_group_name_Hall 'P 32 2"' _space_group_name_H-M_alt 'P 32 2 1' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 32 2 1' _audit_creation_date 2014-05-02T13:42 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2014-05-02T13:42 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 6 _cell_length_a 21.847(5) _cell_length_b 21.847 _cell_length_c 6.8729(21) _cell_volume 2840.9(11) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 2.078 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2014-05-02T13:42|FE_274D_4P5D2_R1||BT1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 166.25 _pd_meas_2theta_range_min 1.5 _pd_meas_number_of_points 3296 _pd_phase_name Fe274D_4P5D2 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 166.2668 _pd_proc_2theta_range_min 1.5167 _pd_proc_info_datetime 2014-05-02T13:42:16 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 867.269 2: -520.991 3: 632.248 4: -308.554 5: 469.452 6: -307.661 7: 358.035 8: -229.070 9: 232.746 10: -150.201 11: 119.527 12: -102.474 13: 71.8214 14: -57.5233 15: 29.5175 16: -12.0702 ; _pd_proc_ls_peak_cutoff 0.00010 _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) = 0.100 #2(GV) = -361.078 #3(GW) = 177.037 #4(GP) = 23.364 #5(LX) = 0.000 #6(LY) = 175.528 #7(S/L) = 0.0405 #8(H/L) = 0.0394 #9(trns) = 0.00 #10(shft)= 0.0000 #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 0.0001 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0441 _pd_proc_ls_prof_wR_expected 0.0355 _pd_proc_ls_prof_wR_factor 0.0546 _pd_proc_number_of_points 3296 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.55 _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.09831 _refine_ls_shift/su_max 9.73 _refine_ls_shift/su_mean 2.78 _reflns_d_resolution_high 1.054 _reflns_d_resolution_low 18.923 _reflns_limit_h_max 18 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 6 _reflns_limit_l_min -6 _reflns_number_total 954 _cod_data_source_file cm5b04538_si_007.cif _cod_data_source_block FE_274D_4P5D2_R1_publ _cod_original_cell_volume 2840.9(14) _cod_database_code 4000005 _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 -y,x-y,+z+2/3 3 y-x,-x,+z+1/3 4 +y,+x,-z 5 -x,y-x,-z+2/3 6 x-y,-y,-z+1/3 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 Fe Fe1 0.6129(21) 0.2854(20) 1.156(5) 1.0 Uiso 0.012(11) 6 O O1 0.6460(35) 0.2416(28) 0.966(9) 1.0 Uiso 0.002(10) 6 O O2 0.6428(34) 0.3629(34) 0.916(9) 1.0 Uiso 0.002(10) 6 O O3 0.5864(33) 0.2052(33) 1.359(8) 1.0 Uiso 0.002(10) 6 C C1 0.6138 0.1744 0.8787 1.0 Uiso 0.020(6) 6 C C2 0.5709 0.406 1.0143 1.0 Uiso 0.020(6) 6 C C3 0.5356 0.4398 0.9362 1.0 Uiso 0.020(6) 6 C C4 0.4906 0.4551 1.0438 1.0 Uiso 0.020(6) 6 C C5 0.5638 0.0465 0.9089 1.0 Uiso 0.020(6) 6 C C6 0.5962 0.1132 0.9911 1.0 Uiso 0.020(6) 6 C C7 0.6179 0.395 0.8814 1.0 Uiso 0.020(6) 6 D D3 0.5428 0.453 0.8027 1.0 Uiso 0.067(20) 6 D D5 0.5538 0.0067 0.9881 1.0 Uiso 0.067(20) 6 H H6 0.607 0.1182 1.1262 1.0 Uiso 0.067(20) 6 D D1 0.2267(33) 0.5058(29) 0.043(7) 2.04(16) Uiso 0.21(5) 6 D D2 0.2434(15) 0.4777(15) 0.456(4) 2.03(11) Uiso 0.017(13) 6 D D3' 0.3778(23) 0.2760(22) 1.037(6) 1.95(11) Uiso 0.117(28) 6 D D4 0.423(4) 0.086(5) 0.837(9) 2.01(22) Uiso 0.30(6) 6 D D5' 0.635(5) 0.635(5) 0.5 2.2(4) Uiso 0.46(11) 3 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Fe 6.0 0.9450 International_Tables_Vol_C O 18.0 0.5803 International_Tables_Vol_C C 42.0 0.6646 International_Tables_Vol_C D 66.839 0.6671 International_Tables_Vol_C H 6.0 -0.3739 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Fe1 O1 163.3(29) 1_555 . 3_665 N O1 Fe1 O3 92.9(32) 1_555 . 1_555 N O1 Fe1 O3 103.0(29) 3_665 . 1_555 N Fe1 O1 Fe1 99.1(29) 1_555 . 2_654 N Fe1 O1 C1 133(4) 1_555 . 1_555 N Fe1 O1 C1 122(4) 2_654 . 1_555 N Fe1 O3 C7 119(4) 1_555 . 2_655 N O1 C1 C2 121.5(23) 1_555 . 2_654 N O1 C1 C6 120.6(23) 1_555 . 1_555 N C2 C1 C6 117.835(12) 2_654 . 1_555 N C1 C2 C3 118.774(6) 3_665 . 1_555 N C1 C2 C7 124.197(12) 3_665 . 1_555 N C3 C2 C7 117.017(18) 1_555 . 1_555 N C2 C3 C4 123.832(17) 1_555 . 1_555 N C2 C3 D3 118.302(6) 1_555 . 1_555 N C4 C3 D3 117.866(12) 1_555 . 1_555 N C3 C4 C4 121.900(18) 1_555 . 4_557 N C3 C4 C5 116.063(12) 1_555 . 3_665 N C4 C4 C5 122.017(5) 4_557 . 3_665 N C4 C5 C6 121.779(6) 2_654 . 1_555 N C4 C5 D5 118.839(13) 2_654 . 1_555 N C6 C5 D5 119.382(18) 1_555 . 1_555 N C1 C6 C5 121.646(18) 1_555 . 1_555 N C1 C6 H6 119.215(12) 1_555 . 1_555 N C5 C6 H6 119.139(7) 1_555 . 1_555 N O2 C7 O3 117(4) 1_555 . 3_664 N O2 C7 C2 124.7(32) 1_555 . 1_555 N O3 C7 C2 116.7(28) 3_664 . 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 Fe1 Fe1 3.00(4) . 2_654 N Fe1 Fe1 3.00(4) . 3_665 N Fe1 O1 1.96(7) . 1_555 N Fe1 O1 1.98(6) . 3_665 N Fe1 O2 2.22(7) . 1_555 N Fe1 O2 2.16(6) . 3_665 N Fe1 O3 2.08(7) . 1_555 N Fe1 D1 2.45(6) . 4_556 N O1 Fe1 1.96(7) . 1_555 N O1 Fe1 1.98(6) . 2_654 N O1 C1 1.41(5) . 1_555 N O2 Fe1 2.22(7) . 1_555 N O2 Fe1 2.16(6) . 2_654 N O2 O3 2.11(8) . 3_664 N O2 C7 1.11(6) . 1_555 N O3 Fe1 2.08(7) . 1_555 N O3 O2 2.11(8) . 2_655 N O3 C7 1.36(5) . 2_655 N C1 O1 1.41(5) . 1_555 N C1 C2 1.4097(4) . 2_654 N C1 C6 1.42064(28) . 1_555 N C1 H6 2.0593(5) . 1_555 N C2 C1 1.4097(4) . 3_665 N C2 C3 1.41338(31) . 1_555 N C2 C7 1.48094(29) . 1_555 N C2 D3 2.0437(4) . 1_555 N C3 C2 1.41338(31) . 1_555 N C3 C4 1.39777(28) . 1_555 N C3 D3 0.95101(27) . 1_555 N C4 C3 1.39777(28) . 1_555 N C4 C4 1.47208(31) . 4_557 N C4 C5 1.4103(4) . 3_665 N C4 D3 2.0250(4) . 1_555 N C4 D5 2.0487(5) . 3_665 N C5 C4 1.4103(4) . 2_654 N C5 C6 1.38282(29) . 1_555 N C5 D5 0.95400(19) . 1_555 N C5 H6 2.0240(4) . 1_555 N C6 C1 1.42064(28) . 1_555 N C6 C5 1.38282(29) . 1_555 N C6 D5 2.0290(5) . 1_555 N C6 H6 0.95079(28) . 1_555 N C7 O2 1.11(6) . 1_555 N C7 O3 1.36(5) . 3_664 N C7 C2 1.48094(29) . 1_555 N D3 C2 2.0437(4) . 1_555 N D3 C3 0.95101(27) . 1_555 N D3 C4 2.0250(4) . 1_555 N D5 C4 2.0487(5) . 2_654 N D5 C5 0.95400(19) . 1_555 N D5 C6 2.0290(5) . 1_555 N H6 C1 2.0593(5) . 1_555 N H6 C5 2.0240(4) . 1_555 N H6 C6 0.95079(28) . 1_555 N D1 Fe1 2.45(6) . 4_556 N loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 14560(260) 0.0 6464. . 13470(250) 0.0 6351. . 12140(230) 0.0 6241. . 10720(220) 0.0 6132. . 9960(210) 0.0 6026. . 8960(200) 0.0 5921. . 8470(200) 0.0 5818. . 7780(190) 0.0 5716. . 7450(180) 0.0 5617. . 7070(180) 0.0 5519. . 6640(170) 0.0 5423. . 6170(170) 0.0 5328. . 5770(160) 0.0 5235. . 5470(160) 0.0 5144. . 5450(160) 0.0 5054. . 5000(150) 0.0 4966. . 4980(150) 0.0 4880. . 4660(140) 0.0 4795. . 4550(140) 0.0 4711. . 4460(140) 0.0 4629. . 4170(140) 0.0 4548. . 4180(140) 0.0000533 4469. 4528. 3880(130) 0.0000574 4391. 4451. 3870(130) 0.0000574 4315. 4376. 4110(140) 0.0000549 4240. 4302. 4010(130) 0.0000557 4166. 4230. 3920(130) 0.0000574 4094. 4159. 3820(130) 0.0000583 4023. 4089. 3630(130) 0.0000620 3953. 4021. 3630(130) 0.0000620 3885. 3954. 3760(130) 0.0000592 3817. 3889. 3640(130) 0.0000620 3751. 3825. 3490(130) 0.0000640 3686. 3763. 3580(130) 0.0000630 3623. 3701. 3460(120) 0.0000650 3560. 3641. 3340(120) 0.0000672 3499. 3583. 3410(120) 0.0000661 3439. 3526. 3240(120) 0.0000694 3380. 3470. 3470(120) 0.0000650 3322. 3416. 3130(120) 0.0000718 3265. 3363. 3320(120) 0.0000672 3209. 3311. 3120(120) 0.0000718 3155. 3261. 3260(120) 0.0000683 3101. 3212. 3060(120) 0.0000731 3048. 3165. 3310(120) 0.0000672 2997. 3119. 3350(120) 0.0000672 2946. 3075. 3030(120) 0.0000743 2896. 3032. 3020(120) 0.0000743 2847. 2992. 3100(120) 0.0000731 2800. 2953. 3090(120) 0.0000731 2753. 2917. 3240(120) 0.0000694 2707. 2885. 3220(120) 0.0000694 2662. 2857. 3250(120) 0.0000694 2617. 2837. 3280(120) 0.0000683 2574. 2826. 3530(130) 0.0000640 2532. 2828. 3590(130) 0.0000620 2490. 2848. 3630(130) 0.0000620 2449. 2889. 3630(130) 0.0000620 2409. 2953. 3860(130) 0.0000583 2370. 3040. 3840(130) 0.0000583 2332. 3151. 3860(130) 0.0000583 2294. 3282. 3770(130) 0.0000592 2257. 3432. 4080(140) 0.0000549 2221. 3598. 4540(140) 0.0000489 2185. 3780. 4740(150) 0.0000469 2151. 3976. 4840(150) 0.0000463 2117. 4187. 4830(150) 0.0000463 2083. 4414. 5210(150) 0.0000427 2051. 4656. 5190(150) 0.0000427 2019. 4916. 5500(160) 0.0000406 1988. 5195. 5840(160) 0.0000381 1957. 5495. 6140(170) 0.0000363 1927. 5817. 6640(170) 0.0000334 1898. 6164. 6950(180) 0.0000319 1869. 6538. 6590(170) 0.0000338 1841. 6944. 7500(180) 0.0000295 1813. 7383. 7870(190) 0.0000283 1786. 7861. 8440(200) 0.0000263 1760. 8384. 9190(200) 0.0000243 1734. 8957. 9560(210) 0.0000231 1709. 9588. 10150(210) 0.0000218 1684. 10289. 10920(220) 0.0000203 1660. 11070. 12100(230) 0.0000183 1636. 11951. 12590(240) 0.0000177 1613. 12955. 14190(250) 0.0000156 1591. 14115. 15820(270) 0.0000140 1569. 15481. 17400(280) 0.0000128 1547. 17119. 19460(300) 0.0000113 1526. 19113. 22270(320) 9.95e-6 1505. 21549. 24500(330) 9.02e-6 1485. 24476. 27950(360) 7.89e-6 1465. 27833. 32040(380) 6.89e-6 1446. 31380. 34780(400) 6.34e-6 1427. 34640. 38200(420) 5.78e-6 1409. 36930. 37820(410) 5.83e-6 1391. 37486. 36920(410) 5.98e-6 1373. 35735. 32570(380) 6.78e-6 1356. 31672. 27020(350) 8.16e-6 1339. 26062. 20640(310) 0.0000107 1323. 20048. 15590(270) 0.0000142 1306. 14587. 9720(140) 0.0000482 1291. 10210. 6890(120) 0.0000683 1276. 7051. 5120(100) 0.0000925 1261. 4969. 3878(91) 0.0001208 1246. 3695. 3067(80) 0.0001562 1232. 2951. 2721(76) 0.0001731 1218. 2518. 2352(70) 0.0002041 1204. 2253. 2104(66) 0.0002296 1191. 2076. 1981(64) 0.0002441 1178. 1945. 1749(60) 0.0002778 1166. 1841. 1657(58) 0.0002973 1154. 1754. 1632(58) 0.0002973 1142. 1680. 1491(55) 0.0003306 1130. 1616. 1427(54) 0.0003429 1119. 1559. 1396(53) 0.000356 1107. 1509. 1372(53) 0.000356 1097. 1464. 1352(52) 0.000370 1086. 1424. 1243(50) 0.000400 1076. 1387. 1272(51) 0.000384 1066. 1354. 1172(49) 0.000416 1056. 1324. 1147(48) 0.000434 1047. 1296. 1136(48) 0.000434 1037. 1271. 1141(48) 0.000434 1028. 1247. 1149(48) 0.000434 1020. 1225. 1209(49) 0.000416 1011. 1204. 1189(49) 0.000416 1003. 1185. 1143(48) 0.000434 995. 1167. 1049(46) 0.000473 987. 1150. 1134(48) 0.000434 979. 1134. 1032(45) 0.000494 972. 1119. 1047(46) 0.000473 964. 1104. 1055(46) 0.000473 957. 1091. 1051(46) 0.000473 951. 1078. 1047(46) 0.000473 944. 1066. 1006(45) 0.000494 937. 1055. 972(44) 0.000517 931. 1044. 1013(45) 0.000494 925. 1033. 1062(46) 0.000473 919. 1023. 1014(45) 0.000494 913. 1014. 993(44) 0.000517 908. 1005. 984(44) 0.000517 902. 996. 940(43) 0.000541 897. 988. 980(44) 0.000517 892. 980. 955(43) 0.000541 887. 973. 935(43) 0.000541 882. 966. 1012(45) 0.000494 877. 959. 953(43) 0.000541 873. 953. 1020(45) 0.000494 868. 947. 1008(45) 0.000494 864. 941. 898(42) 0.000567 860. 936. 954(43) 0.000541 856. 931. 914(42) 0.000567 852. 926. 949(43) 0.000541 848. 922. 964(44) 0.000517 844. 918. 1027(45) 0.000494 841. 914. 988(44) 0.000517 837. 910. 995(44) 0.000517 834. 907. 950(43) 0.000541 831. 905. 929(43) 0.000541 828. 903. 907(42) 0.000567 824. 901. 993(44) 0.000517 822. 900. 955(43) 0.000541 819. 900. 984(44) 0.000517 816. 900. 1010(45) 0.000494 813. 902. 928(43) 0.000541 811. 907. 997(45) 0.000494 808. 913. 988(44) 0.000517 806. 924. 972(44) 0.000517 804. 938. 997(44) 0.000517 801. 958. 1010(45) 0.000494 799. 983. 1003(45) 0.000494 797. 1015. 1095(47) 0.000453 795. 1053. 1119(47) 0.000453 793. 1099. 1073(46) 0.000473 791. 1152. 1180(49) 0.000416 789. 1212. 1183(49) 0.000416 788. 1283. 1269(51) 0.000384 786. 1364. 1389(53) 0.000356 784. 1459. 1369(53) 0.000356 783. 1571. 1465(55) 0.0003306 781. 1704. 1635(58) 0.0002973 780. 1861. 1816(61) 0.0002687 778. 2043. 1867(62) 0.0002601 777. 2248. 2192(68) 0.0002163 776. 2462. 2365(70) 0.0002041 774. 2665. 2492(72) 0.0001929 773. 2825. 2635(74) 0.0001826 772. 2903. 2593(74) 0.0001826 771. 2863. 2391(71) 0.0001984 770. 2693. 2199(68) 0.0002163 769. 2418. 1893(63) 0.0002520 768. 2098. 1701(59) 0.0002873 767. 1787. 1345(52) 0.000370 766. 1519. 1170(48) 0.000434 765. 1309. 1095(47) 0.000453 764. 1156. 1040(46) 0.000473 763. 1051. 918(58) 0.0002973 763. 983. 909(58) 0.0002973 762. 940. 875(56) 0.0003189 761. 912. 951(59) 0.0002873 760. 895. 1031(45) 0.000494 760. 883. 992(44) 0.000517 759. 876. 948(43) 0.000541 758. 873. 913(42) 0.000567 758. 872. 975(44) 0.000517 757. 875. 1000(44) 0.000517 757. 882. 977(44) 0.000517 756. 892. 1013(45) 0.000494 755. 907. 957(43) 0.000541 755. 925. 1021(45) 0.000494 754. 949. 1040(45) 0.000494 754. 977. 1103(47) 0.000453 754. 1012. 1031(45) 0.000494 753. 1053. 1137(48) 0.000434 753. 1103. 1274(51) 0.000384 752. 1162. 1361(52) 0.000370 752. 1230. 1419(54) 0.0003429 751. 1304. 1459(54) 0.0003429 751. 1381. 1590(57) 0.0003078 751. 1453. 1732(60) 0.0002778 750. 1507. 1781(61) 0.0002687 750. 1531. 1682(59) 0.0002873 750. 1512. 1599(57) 0.0003078 749. 1448. 1438(54) 0.0003429 749. 1350. 1318(51) 0.000384 749. 1237. 1186(49) 0.000416 748. 1129. 1026(45) 0.000494 748. 1035. 935(43) 0.000541 748. 961. 866(41) 0.000595 747. 907. 855(41) 0.000595 747. 868. 833(40) 0.000625 747. 842. 859(41) 0.000595 747. 824. 825(40) 0.000625 746. 812. 810(39) 0.000657 746. 804. 900(42) 0.000567 746. 798. 838(40) 0.000625 745. 793. 840(40) 0.000625 745. 788. 751(38) 0.000693 745. 785. 784(39) 0.000657 745. 782. 813(39) 0.000657 744. 779. 833(40) 0.000625 744. 777. 820(40) 0.000625 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0.000977 662.2 892.4 862(33) 0.000918 661.7 880.9 826(32) 0.000977 661.2 871.9 784(31) 0.001041 660.7 865.1 787(31) 0.001041 660.2 860.2 774(31) 0.001041 659.6 856.7 833(32) 0.000977 659.1 854.5 837(32) 0.000977 658.6 853.5 799(32) 0.000977 658.1 853.6 797(32) 0.000977 657.6 854.6 836(32) 0.000977 657.1 856.3 850(33) 0.000918 656.5 858.3 860(33) 0.000918 656.0 860.3 876(31) 0.001041 655.5 861.9 864(31) 0.001041 655.0 863.1 848(31) 0.001041 654.5 863.5 872(31) 0.001041 654.0 862.8 863(31) 0.001041 653.4 860.6 850(31) 0.001041 652.9 856.2 871(31) 0.001041 652.4 849.5 851(31) 0.001041 651.9 840.7 884(31) 0.001041 651.4 830.2 845(31) 0.001041 650.8 819.0 815(30) 0.001111 650.3 807.7 792(30) 0.001111 649.8 797.0 786(30) 0.001111 649.3 787.3 803(30) 0.001111 648.8 778.6 760(29) 0.001189 648.3 771.1 743(29) 0.001189 647.7 764.8 762(29) 0.001189 647.2 759.5 793(30) 0.001111 646.7 755.3 775(29) 0.001189 646.2 751.9 732(28) 0.001276 645.7 749.4 706(28) 0.001276 645.2 747.7 743(29) 0.001189 644.7 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0.001041 627.2 896.9 847(31) 0.001041 626.7 889.4 871(31) 0.001041 626.2 883.7 906(32) 0.000977 625.8 880.0 907(32) 0.000977 625.3 878.0 868(31) 0.001041 624.8 877.3 890(32) 0.000977 624.3 877.1 903(32) 0.000977 623.9 876.7 900(32) 0.000977 623.4 875.4 866(31) 0.001041 622.9 872.8 894(32) 0.000977 622.4 869.1 876(31) 0.001041 622.0 864.8 840(31) 0.001041 621.5 860.5 807(30) 0.001111 621.0 857.1 808(30) 0.001111 620.6 854.8 822(30) 0.001111 620.1 853.7 805(30) 0.001111 619.7 853.6 806(30) 0.001111 619.2 853.8 777(29) 0.001189 618.7 853.6 773(29) 0.001189 618.3 852.2 788(30) 0.001111 617.8 849.2 782(29) 0.001189 617.4 844.5 824(30) 0.001111 616.9 838.6 753(29) 0.001189 616.5 832.2 774(29) 0.001189 616.0 826.1 806(30) 0.001111 615.6 821.0 808(30) 0.001111 615.2 817.4 781(29) 0.001189 614.7 815.6 786(30) 0.001111 614.3 815.7 806(30) 0.001111 613.8 817.4 801(30) 0.001111 613.4 820.4 810(30) 0.001111 613.0 824.2 800(30) 0.001111 612.5 827.9 870(31) 0.001041 612.1 830.6 813(30) 0.001111 611.7 831.3 818(30) 0.001111 611.2 829.5 831(30) 0.001111 610.8 824.7 850(31) 0.001041 610.4 817.3 839(31) 0.001041 610.0 807.8 798(30) 0.001111 609.5 797.2 810(30) 0.001111 609.1 786.2 785(30) 0.001111 608.7 775.7 799(30) 0.001111 608.3 766.0 746(29) 0.001189 607.9 757.5 778(28) 0.001276 607.5 750.2 730(27) 0.001372 607.0 744.2 692(26) 0.001479 606.6 739.5 722(27) 0.001372 606.2 735.9 751(28) 0.001276 605.8 733.3 734(27) 0.001372 605.4 731.7 737(27) 0.001372 605.0 731.0 739(27) 0.001372 604.6 731.0 711(27) 0.001372 604.2 731.8 694(26) 0.001479 603.8 733.4 714(27) 0.001372 603.4 735.7 757(28) 0.001276 603.0 738.8 741(27) 0.001372 602.7 742.3 737(27) 0.001372 602.3 746.3 768(28) 0.001276 601.9 750.4 760(28) 0.001276 601.5 754.4 744(27) 0.001372 601.1 758.0 828(29) 0.001189 600.7 761.0 857(29) 0.001189 600.4 763.0 815(29) 0.001189 600.0 763.9 853(29) 0.001189 599.6 763.7 831(29) 0.001189 599.2 762.2 801(28) 0.001276 598.9 759.9 810(29) 0.001189 598.5 757.1 768(28) 0.001276 598.1 754.2 791(28) 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0.001890 459.3 615.0 635(23) 0.001890 459.3 615.2 669(23) 0.001890 459.3 615.3 638(23) 0.001890 459.4 615.5 644(23) 0.001890 459.4 615.6 645(23) 0.001890 459.4 615.7 638(23) 0.001890 459.5 615.9 616(22) 0.002066 459.5 616.0 652(23) 0.001890 459.6 616.1 670(23) 0.001890 459.6 616.3 667(23) 0.001890 459.7 616.4 674(23) 0.001890 459.8 616.5 678(23) 0.001890 459.8 616.7 667(23) 0.001890 459.9 616.8 649(23) 0.001890 460.0 617.0 679(24) 0.001736 460.0 617.1 673(24) 0.001736 460.1 617.2 680(24) 0.001736 460.2 617.4 655(23) 0.001890 460.3 617.5 641(23) 0.001890 460.4 617.7 668(23) 0.001890 460.4 617.8 695(24) 0.001736 460.5 618.0 657(23) 0.001890 460.6 618.1 643(23) 0.001890 460.7 618.3 648(23) 0.001890 460.8 618.4 638(23) 0.001890 460.9 618.6 657(23) 0.001890 461.1 618.8 665(23) 0.001890 461.2 618.9 663(23) 0.001890 461.3 619.1 665(23) 0.001890 461.4 619.3 632(23) 0.001890 461.5 619.5 611(22) 0.002066 461.7 619.7 619(23) 0.001890 461.8 619.9 609(22) 0.002066 462.0 620.1 594(22) 0.002066 462.1 620.3 627(23) 0.001890 462.3 620.5 611(22) 0.002066 462.4 620.7 606(22) 0.002066 462.6 620.9 648(23) 0.001890 462.7 621.1 639(23) 0.001890 462.9 621.3 617(23) 0.001890 463.1 621.6 633(23) 0.001890 463.3 621.8 676(24) 0.001736 463.5 622.0 681(24) 0.001736 463.6 622.3 659(23) 0.001890 463.8 622.5 661(23) 0.001890 464.0 622.8 663(23) 0.001890 464.2 623.1 627(23) 0.001890 464.5 623.3 646(23) 0.001890 464.7 623.6 681(24) 0.001736 464.9 623.9 655(23) 0.001890 465.1 624.1 638(23) 0.001890 465.4 624.4 643(23) 0.001890 465.6 624.7 635(23) 0.001890 465.9 625.0 611(22) 0.002066 466.1 625.3 661(23) 0.001890 466.4 625.6 650(23) 0.001890 466.6 625.9 642(23) 0.001890 466.9 626.2 626(23) 0.001890 467.2 626.5 671(23) 0.001890 467.5 626.8 662(23) 0.001890 467.8 627.1 657(23) 0.001890 468.1 627.4 657(23) 0.001890 468.4 627.7 663(23) 0.001890 468.7 628.0 702(24) 0.001736 469.0 628.3 669(23) 0.001890 469.3 628.6 652(23) 0.001890 469.7 628.9 683(24) 0.001736 470.0 629.2 675(24) 0.001736 470.3 629.5 684(24) 0.001736 470.7 629.9 676(24) 0.001736 471.1 630.2 692(24) 0.001736 471.4 630.5 662(23) 0.001890 471.8 630.8 660(23) 0.001890 472.2 631.1 648(23) 0.001890 472.6 631.4 638(23) 0.001890 473.0 631.8 685(24) 0.001736 473.4 632.1 682(24) 0.001736 473.8 632.4 668(23) 0.001890 474.3 632.7 658(23) 0.001890 474.7 633.0 658(23) 0.001890 475.1 633.4 635(23) 0.001890 475.6 633.7 627(23) 0.001890 476.0 634.0 641(23) 0.001890 476.5 634.3 647(23) 0.001890 477.0 634.7 662(23) 0.001890 477.5 635.0 664(23) 0.001890 478.0 635.3 667(23) 0.001890 478.5 635.7 666(23) 0.001890 479.0 636.0 659(23) 0.001890 479.5 636.4 678(24) 0.001736 480.1 636.7 670(23) 0.001890 480.6 637.0 655(23) 0.001890 481.2 637.4 648(23) 0.001890 481.7 637.8 644(23) 0.001890 482.3 638.1 635(23) 0.001890 482.9 638.5 665(23) 0.001890 483.5 638.9 673(24) 0.001736 484.1 639.2 669(23) 0.001890 484.7 639.6 673(24) 0.001736 485.3 640.0 665(23) 0.001890 486.0 640.4 669(23) 0.001890 486.6 640.8 691(24) 0.001736 487.3 641.2 690(24) 0.001736 488.0 641.7 665(23) 0.001890 488.6 642.1 658(23) 0.001890 489.3 642.5 678(24) 0.001736 490.0 643.0 660(23) 0.001890 490.8 643.4 666(23) 0.001890 491.5 643.9 658(23) 0.001890 492.2 644.4 640(23) 0.001890 493.0 644.9 665(23) 0.001890 493.8 645.4 663(23) 0.001890 494.5 645.9 677(24) 0.001736 495.3 646.4 665(19) 0.002770 496.1 647.0 648(23) 0.001890 496.9 647.5 684(24) 0.001736 497.8 648.1 690(24) 0.001736 498.6 648.7 670(24) 0.001736 499.5 649.3 660(24) 0.001736 500.3 649.9 672(24) 0.001736 501.2 650.5 694(24) 0.001736 502.1 651.1 667(24) 0.001736 503.0 651.8 650(23) 0.001890 503.9 652.4 660(24) 0.001736 504.8 653.1 667(24) 0.001736 505.8 653.8 691(24) 0.001736 506.8 654.5 679(24) 0.001736 507.7 655.2 668(24) 0.001736 508.7 655.9 669(24) 0.001736 509.7 656.7 672(24) 0.001736 510.7 657.4 685(24) 0.001736 511.8 658.2 687(24) 0.001736 512.8 659.0 658(24) 0.001736 513.9 659.8 683(24) 0.001736 515.0 660.6 685(24) 0.001736 516.1 661.5 644(23) 0.001890 517.2 662.3 630(23) 0.001890 518.3 663.2 659(24) 0.001736 519.4 664.1 702(24) 0.001736 520.6 665.0 691(24) 0.001736 521.8 665.9 669(24) 0.001736 522.9 666.8 690(24) 0.001736 524.1 667.8 707(24) 0.001736 525.4 668.7 701(24) 0.001736 526.6 669.7 693(24) 0.001736 527.8 670.7 695(24) 0.001736 529.1 671.7 709(24) 0.001736 530.4 672.8 711(24) 0.001736 531.7 673.8 733(25) 0.001600 533.0 674.9 724(25) 0.001600 534.4 675.9 717(25) 0.001600 535.7 677.0 717(25) 0.001600 537.1 678.1 717(25) 0.001600 538.5 679.3 724(25) 0.001600 539.9 680.4 709(24) 0.001736 541.3 681.6 704(24) 0.001736 542.7 682.7 704(24) 0.001736 544.2 683.9 717(25) 0.001600 545.7 685.1 719(25) 0.001600 547.2 686.4 708(24) 0.001736 548.7 687.6 733(25) 0.001600 550.2 688.9 746(25) 0.001600 551.8 690.1 724(25) 0.001600 553.3 691.4 720(25) 0.001600 554.9 692.8 719(25) 0.001600 556.5 694.1 740(25) 0.001600 558.2 695.5 721(25) 0.001600 559.8 696.8 698(24) 0.001736 561.5 698.2 718(25) 0.001600 563.2 699.6 713(24) 0.001736 564.9 701.1 736(25) 0.001600 566.6 702.5 751(25) 0.001600 568.3 704.0 723(25) 0.001600 570.1 705.5 724(25) 0.001600 571.9 707.0 753(25) 0.001600 573.7 708.5 739(25) 0.001600 575.5 710.1 701(24) 0.001736 577.4 711.6 700(24) 0.001736 579.2 713.2 720(25) 0.001600 581.1 714.8 724(25) 0.001600 583.0 716.5 739(25) 0.001600 585.0 718.1 741(25) 0.001600 586.9 719.8 741(25) 0.001600 588.9 721.5 724(25) 0.001600 590.9 723.2 733(25) 0.001600 592.9 725.0 743(25) 0.001600 594.9 726.8 732(25) 0.001600 597.0 728.6 718(25) 0.001600 599.1 730.4 748(25) 0.001600 601.2 732.2 743(25) 0.001600 603.3 734.1 738(25) 0.001600 605.5 736.0 772(25) 0.001600 607.6 737.9 772(25) 0.001600 609.8 739.8 774(25) 0.001600 612.0 741.7 777(25) 0.001600 614.3 743.7 774(25) 0.001600 616.5 745.7 759(25) 0.001600 618.8 747.8 746(25) 0.001600 621.1 749.8 773(25) 0.001600 623.5 751.9 784(26) 0.001479 625.8 754.0 771(25) 0.001600 628.2 756.1 777(25) 0.001600 630.6 758.3 763(25) 0.001600 633.0 760.4 784(26) 0.001479 635.4 762.6 813(26) 0.001479 637.9 764.9 815(26) 0.001479 640.4 767.1 802(26) 0.001479 642.9 769.4 802(26) 0.001479 645.4 771.7 813(26) 0.001479 648.0 774.0 800(26) 0.001479 650.6 776.4 770(25) 0.001600 653.2 778.8 769(25) 0.001600 655.8 781.2 793(26) 0.001479 658.5 783.6 820(27) 0.001372 661.2 786.1 824(27) 0.001372 663.9 788.6 820(27) 0.001372 666.6 791.1 827(27) 0.001372 669.3 793.6 833(27) 0.001372 672.1 796.2 827(27) 0.001372 674.9 798.8 820(27) 0.001372 677.7 801.4 826(27) 0.001372 680.6 804.1 852(27) 0.001372 683.5 806.7 818(27) 0.001372 686.4 809.5 849(27) 0.001372 689.3 812.2 861(27) 0.001372 692.2 814.9 816(27) 0.001372 695.2 817.7 840(27) 0.001372 698.2 820.5 810(27) 0.001372 701.2 823.4 838(27) 0.001372 704.2 826.2 853(27) 0.001372 707.3 829.1 852(27) 0.001372 710.4 832.0 853(27) 0.001372 713.5 835.0 857(27) 0.001372 716.7 837.9 875(28) 0.001276 719.8 840.9 886(28) 0.001276 723.0 844.0 896(28) 0.001276 726.2 847.0 874(28) 0.001276 729.4 850.1 856(27) 0.001372 732.7 853.2 902(28) 0.001276 736.0 856.3 887(28) 0.001276 739.3 859.5 913(28) 0.001276 742.6 862.6 905(28) 0.001276 746.0 865.8 907(28) 0.001276 749.4 869.1 916(28) 0.001276 752.8 872.3 882(28) 0.001276 756.2 875.6 890(28) 0.001276 759.6 878.9 900(28) 0.001276 763.1 882.2 907(28) 0.001276 766.6 885.6 905(28) 0.001276 770.1 889.0 914(28) 0.001276 773.7 892.4 909(28) 0.001276 777.2 895.8 966(29) 0.001189 780.8 899.3 937(29) 0.001189 784.4 902.7 934(28) 0.001276 788.0 906.2 917(28) 0.001276 791.7 909.8 944(29) 0.001189 795.4 913.3 917(28) 0.001276 799.1 916.9 959(29) 0.001189 802.8 920.5 915(28) 0.001276 806.5 924.1 935(28) 0.001276 810.3 927.7 997(29) 0.001189 814.1 931.4 984(29) 0.001189 817.9 935.1 953(29) 0.001189 821.7 938.8 956(29) 0.001189 825.6 942.5 1004(29) 0.001189 829.4 946.2 990(29) 0.001189 833.3 950.0 955(29) 0.001189 837.2 953.8 973(29) 0.001189 841.1 957.6 989(29) 0.001189 845.1 961.4 1023(30) 0.001111 849.1 965.2 1023(30) 0.001111 853.0 969.1 943(29) 0.001189 857.0 973.0 973(29) 0.001189 861.1 976.9 966(29) 0.001189 865.1 980.8 1005(29) 0.001189 869.2 984.7 1035(30) 0.001111 873.2 988.7 1003(29) 0.001189 877.3 992.6 1015(30) 0.001111 881.4 996.6 1031(30) 0.001111 885.5 1000.6 990(29) 0.001189 889.7 1004.6 1056(30) 0.001111 893.8 1008.7 1070(30) 0.001111 898.0 1012.7 1077(30) 0.001111 902.2 1016.8 993(29) 0.001189 906.4 1020.8 1006(29) 0.001189 910.6 1024.9 1018(30) 0.001111 914.8 1029.0 1051(30) 0.001111 919.1 1033.2 1061(30) 0.001111 923.3 1037.3 1048(30) 0.001111 927.6 1041.4 1047(30) 0.001111 931.9 1045.6 1056(30) 0.001111 936.1 1049.8 1090(31) 0.001041 940.4 1053.9 1118(31) 0.001041 944.7 1058.1 1088(31) 0.001041 949.0 1062.3 1062(30) 0.001111 953.4 1066.5 1133(31) 0.001041 957.7 1070.8 1108(31) 0.001041 962.0 1075.0 1098(31) 0.001041 966.4 1079.2 1095(31) 0.001041 970.7 1083.5 1152(31) 0.001041 975.1 1087.7 1135(31) 0.001041 979.5 1092.0 1151(31) 0.001041 983.8 1096.3 1110(31) 0.001041 988.2 1100.6 1089(31) 0.001041 992.6 1104.9 1147(31) 0.001041 996.9 1109.1 1162(31) 0.001041 1001.3 1113.4 1136(31) 0.001041 1005.7 1117.7 1161(31) 0.001041 1010.1 1122.1 1172(32) 0.000977 1014.4 1126.4 1188(32) 0.000977 1018.8 1130.7 1141(31) 0.001041 1023.2 1135.0 1140(31) 0.001041 1027.6 1139.3 1178(32) 0.000977 1031.9 1143.6 1138(45) 0.000494 1036. 1148. 1180(46) 0.000473 1041. 1152. 1209(46) 0.000473 1045. 1157. 1261(47) 0.000453 1049. 1161. 1192(46) 0.000473 1054. 1165. 1198(46) 0.000473 1058. 1170. 1147(45) 0.000494 1062. 1174. 1155(45) 0.000494 1067. 1178. 1203(46) 0.000473 1071. 1183. 1243(47) 0.000453 1075. 1187. 1120(45) 0.000494 1079. 1191. 1201(46) 0.000473 1084. 1195. 1200(46) 0.000473 1088. 1200. 1232(47) 0.000453 1092. 1204. 1218(46) . . . 1180(46) . . . 1285(48) . . . 1242(47) . . . 1239(47) . . . 1262(47) . . . 1273(47) . . . 1309(48) . . . 1201(46) . . . 1225(47) . . . 1236(47) . . . 1318(48) . . . 1346(49) . . . 1213(46) . . . 1284(48) . . . 1286(48) . . . 1249(47) . . . 1291(48) . . . 1329(48) . . . 1313(48) . . . 1333(48) . . . 1307(48) . . . 1348(49) . . . 1318(48) . . . 1319(48) . . . 1318(48) . . . 1395(49) . . . 1408(50) . . . 1374(49) . . . 1384(49) . . . 1309(48) . . . 1345(49) . . . 1285(48) . . . 1279(47) . . . 1354(49) . . . 1465(50) . . . 1413(50) . . . 1341(48) . . . 1360(49) . . . 1438(50) . . . 1441(50) . . . 1445(50) . . . 1473(51) . . . 1453(50) . . . 1476(51) . . . 1398(49) . . . 1367(49) . . . 1449(50) . . . 1467(50) . . . 1461(50) . . . 1424(50) . . . 1356(49) . . . 1415(50) . . . 1488(51) . . . 1449(50) . . . 1492(51) . . . 1463(50) . . . 1532(51) . . . 1538(52) . . . 1485(51) . . . 1452(50) . . . 1515(51) . . . 1504(51) . . . 1436(50) . . . 1491(51) . . . 1534(51) . . . 1468(50) . . . 1509(51) . . . 1496(51) . . . 1513(51) . . . 1393(49) . . . 1497(51) . . . 1520(51) . . . 1457(50) . . . 1450(50) . . . 1491(51) . . . 1503(51) . . . 1482(51) . . . 1486(51) . . . 1594(52) . . . 1629(53) . . . 1489(51) . . . 1566(52) . . . 1530(51) . . . 1513(51) . . . 1535(51) . . . 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 16 2 2 o 6.360 5.257 -38.02 1.05397 0.03 16 2 -2 o 5.924 4.896 -60.81 1.05397 0.03 11 5 4 o 17.401 14.383 -86.67 1.05400 0.09 11 5 -4 o 40.696 33.638 131.36 1.05400 0.20 11 1 5 o 3.612 2.987 72.25 1.05361 0.02 11 1 -5 o 58.807 48.626 -148.39 1.05361 0.29 9 4 5 o 50.747 41.961 -147.71 1.05361 0.25 9 4 -5 o 22.736 18.800 -112.01 1.05361 0.11 14 5 2 o 2.143 1.769 -3.94 1.05561 0.01 14 5 -2 o 36.330 30.000 -174.81 1.05561 0.17 16 3 1 o 120.050 99.124 -64.89 1.05684 0.55 16 3 -1 o 18.559 15.324 -155.88 1.05684 0.08 7 0 6 o 3.457 2.856 -180.00 1.05458 0.01 5 3 6 o 94.197 77.824 -159.89 1.05458 0.46 5 3 -6 o 20.801 17.186 11.26 1.05458 0.10 7 0 -6 o 102.229 84.459 0.00 1.05458 0.25 12 6 3 o 2.999 2.476 14.47 1.05741 0.01 12 6 -3 o 32.077 26.489 -95.49 1.05741 0.14 13 2 4 o 1.930 1.594 -23.24 1.05728 0.01 13 2 -4 o 50.254 41.498 113.33 1.05728 0.23 17 0 -2 o 7.334 6.061 120.00 1.05891 0.02 17 0 2 o 5.133 4.243 -120.00 1.05891 0.01 4 4 6 o 6.837 5.645 62.10 1.05623 0.03 8 5 5 o 10.389 8.598 -31.41 1.06020 0.04 8 5 -5 o 39.434 32.634 100.92 1.06020 0.17 14 0 4 o 39.313 32.625 120.00 1.06227 0.08 10 6 4 o 13.622 11.305 132.38 1.06227 0.06 14 0 -4 o 5.078 4.214 60.00 1.06227 0.01 10 6 -4 o 57.801 47.968 47.87 1.06227 0.23 13 7 -1 o 7.021 5.837 64.19 1.06349 0.03 13 7 1 o 27.975 23.259 159.85 1.06349 0.11 14 6 0 o 40.134 33.416 36.45 1.06447 0.16 7 6 -5 o 3.278 2.725 52.28 1.06355 0.01 7 6 5 o 4.459 3.708 149.57 1.06355 0.02 14 3 -3 o 1.537 1.282 104.04 1.06576 0.01 14 3 3 o 21.063 17.567 -59.53 1.06576 0.08 11 7 3 o 7.065 5.893 -158.12 1.06576 0.03 11 7 -3 o 33.775 28.169 143.72 1.06576 0.13 17 1 -1 o 13.936 11.638 -89.35 1.06687 0.05 17 1 1 o 0.527 0.440 -32.07 1.06687 0.00 6 1 -6 o 3.763 3.133 29.79 1.06455 0.01 6 1 6 o 39.830 33.166 -132.57 1.06455 0.16 9 7 4 o 66.141 55.261 61.28 1.06733 0.25 9 7 -4 o 9.141 7.637 173.03 1.06733 0.03 16 3 0 o 4.756 3.982 150.12 1.06956 0.02 13 6 2 o 12.862 10.764 -37.96 1.06900 0.05 13 6 -2 o 55.304 46.284 -18.88 1.06900 0.20 8 8 4 o 129.247 108.169 -112.48 1.06903 0.47 10 2 -5 o 5.801 4.853 -60.51 1.06862 0.02 10 2 5 o 24.249 20.287 29.69 1.06862 0.09 10 8 -3 o 23.633 19.808 -22.68 1.07087 0.08 10 8 3 o 13.101 10.981 170.72 1.07087 0.05 12 8 1 o 4.261 3.574 -28.52 1.07199 0.01 12 8 -1 o 67.824 56.880 124.63 1.07199 0.24 9 9 3 o 6.536 5.482 42.27 1.07259 0.02 5 2 6 o 26.313 22.061 21.85 1.07135 0.09 5 2 -6 o 11.886 9.965 169.82 1.07135 0.04 11 0 5 o 2.036 1.708 60.00 1.07377 0.00 11 0 -5 o 36.114 30.294 120.00 1.07377 0.06 12 3 4 o 14.108 11.834 -149.30 1.07418 0.05 12 3 -4 o 5.515 4.626 -15.83 1.07418 0.02 15 1 3 o 30.271 25.371 46.30 1.07605 0.10 15 1 -3 o 110.847 92.904 -15.50 1.07605 0.37 13 7 0 o 2.135 1.789 107.59 1.07646 0.01 15 3 2 o 2.293 1.922 -8.13 1.07589 0.01 15 3 -2 o 31.764 26.625 142.77 1.07589 0.11 11 9 -1 o 67.466 56.504 -153.65 1.07719 0.22 15 4 -1 o 39.655 33.212 4.44 1.07719 0.13 11 9 1 o 22.531 18.870 -168.89 1.07719 0.07 15 4 1 o 8.332 6.979 61.62 1.07719 0.03 4 3 -6 o 22.433 18.813 -162.94 1.07480 0.08 4 3 6 o 22.820 19.138 0.54 1.07480 0.08 12 7 -2 o 16.758 14.013 103.66 1.07939 0.05 12 7 2 o 22.015 18.409 -78.11 1.07939 0.07 6 0 -6 o 103.604 86.808 180.00 1.07654 0.17 6 0 6 o 56.867 47.648 0.00 1.07654 0.09 10 10 1 o 74.671 62.460 -22.62 1.07894 0.24 17 1 0 o 68.702 57.423 -179.16 1.07996 0.22 13 4 3 o 43.105 35.931 162.79 1.08308 0.13 13 4 -3 o 3.464 2.887 -130.36 1.08308 0.01 9 3 5 o 60.098 50.201 -126.71 1.08075 0.19 9 3 -5 o 79.357 66.288 115.03 1.08075 0.25 13 1 4 o 23.458 19.523 -49.42 1.08472 0.07 13 1 -4 o 69.066 57.482 -69.54 1.08472 0.21 12 8 0 o 47.598 39.598 -94.75 1.08528 0.15 16 1 -2 o 6.180 5.138 13.24 1.08648 0.02 11 8 2 o 57.691 47.965 93.13 1.08648 0.17 11 8 -2 o 15.032 12.498 -28.51 1.08648 0.05 16 1 2 o 5.181 4.308 -75.14 1.08648 0.02 5 1 6 o 42.512 35.365 159.84 1.08536 0.13 5 1 -6 o 29.632 24.650 -5.69 1.08536 0.09 11 4 -4 o 38.449 31.983 -0.75 1.08830 0.11 11 4 4 o 53.109 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