#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:59:11 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1332 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300028.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_4300028 loop_ _publ_author_name 'Salamat, Ashkan' 'Hector, Andrew L.' 'McMillan, Paul F.' 'Ritter, Clemens' _publ_section_title ; Structure, Bonding, and Phase Relations in Bi2Sn2O7and Bi2Ti2O7Pyrochlores: New Insights from High Pressure and High Temperature Studies ; _journal_issue 23 _journal_name_full 'Inorganic Chemistry' _journal_page_first 11905 _journal_page_last 11913 _journal_paper_doi 10.1021/ic200841v _journal_volume 50 _journal_year 2011 _chemical_formula_structural Bi8Sn8O28 _chemical_formula_sum 'Bi2 O7 Sn2' _chemical_formula_weight 767.33 _chemical_name_systematic 'Dibusmuth ditin heptaoxide - beta' _space_group_IT_number 144 _space_group_name_Hall 'P 31' _space_group_name_H-M_alt 'P 31' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 31' _audit_creation_date 2011-01-04T15:39 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2011-01-04T15:39 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 12 _cell_length_a 7.58033(8) _cell_length_b 7.58033 _cell_length_c 37.1321(7) _cell_measurement_temperature 623 _cell_volume 1847.81(4) _computing_structure_refinement GSAS _diffrn_detector D2B _diffrn_detector_type '3He detectors' _diffrn_measurement_device_type Diffractometer _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.59432 _diffrn_source_type Reactor _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 2011-01-04T15:39|OEQOPR|a|D2B _pd_calc_method 'Rietveld Refinement' _pd_char_colour 'Pale yellow' _pd_instr_location 'Institut Laue-Langevin' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 158.7 _pd_meas_2theta_range_min 0.1 _pd_meas_number_of_points 3173 _pd_meas_scan_method cont _pd_phase_name 'Bi2Sn2O7 beta phase' _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 158.7619 _pd_proc_2theta_range_min 0.1619 _pd_proc_info_datetime 2011-01-04T15:39:03 _pd_proc_ls_background_function ; GSAS Background function number 2 with 6 terms. Cosine Fourier series 1: 167.786 2: -35.6219 3: -2.58010 4: 3.35971 5: 4.35019 6: -0.962424 ; _pd_proc_ls_peak_cutoff 0.00050 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 58.899 #2(GV) = -230.352 #3(GW) = 260.926 #4(LX) = 5.197 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 14.5620 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0005 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0447 _pd_proc_ls_prof_wR_expected 0.0587 _pd_proc_ls_prof_wR_factor 0.0586 _pd_proc_number_of_points 3173 _pd_spec_mounting 'vanadium can' _pd_spec_mount_mode reflection _pd_spec_shape cylinder _pd_spec_size_equat 8 _refine_ls_goodness_of_fit_all 1.02 _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_restraints 160 _refine_ls_R_Fsqd_factor 0.06339 _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.03 _reflns_d_resolution_high 0.812 _reflns_d_resolution_low 6.565 _reflns_limit_h_max 9 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -4 _reflns_limit_l_max 46 _reflns_limit_l_min -46 _reflns_number_total 2414 _cod_data_source_file ic200841v_si_002.cif _cod_data_source_block OEQOPR_publ _cod_original_cell_volume 1847.803(12) _cod_database_code 4300028 _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+1/3 3 y-x,-x,+z+2/3 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 Bi BI1 0.641(7) 0.616(5) -0.0132(9) 1.0 Uiso 0.0253(11) 3 Bi BI2 0.866(8) -0.011(7) 0.0745(9) 1.0 Uiso 0.0253(11) 3 Bi BI3 0.791(7) 0.464(7) 0.0732(9) 1.0 Uiso 0.0253(11) 3 Bi BI4 0.343(6) 0.542(7) 0.0750(10) 1.0 Uiso 0.0253(11) 3 Bi BI5 0.623(6) 0.690(6) 0.4883(10) 1.0 Uiso 0.0253(11) 3 Bi BI6 0.788(7) -0.009(6) 0.5770(10) 1.0 Uiso 0.0253(11) 3 Bi BI7 0.881(8) 0.540(7) 0.5684(10) 1.0 Uiso 0.0253(11) 3 Bi BI8 0.327(7) 0.449(7) 0.5668(9) 1.0 Uiso 0.0253(11) 3 Sn SN9 0.163(7) 0.172(7) -0.0117(11) 1.0 Uiso 0.0071(9) 3 Sn SN10 0.670(7) 0.160(8) -0.0132(14) 1.0 Uiso 0.0071(9) 3 Sn SN11 0.170(8) 0.672(6) -0.0156(11) 1.0 Uiso 0.0071(9) 3 Sn SN12 0.338(7) -0.001(8) 0.0720(9) 1.0 Uiso 0.0071(9) 3 Sn SN13 0.172(6) 0.177(7) 0.4874(10) 1.0 Uiso 0.0071(9) 3 Sn SN14 0.674(6) 0.175(7) 0.4871(13) 1.0 Uiso 0.0071(9) 3 Sn SN15 0.150(7) 0.658(6) 0.4864(10) 1.0 Uiso 0.0071(9) 3 Sn SN16 0.341(8) 0.005(8) 0.5720(8) 1.0 Uiso 0.0071(9) 3 O O'1 0.664(8) 0.647(6) 0.0479(11) 1.0 Uiso 0.0132(5) 3 O O'2 0.657(8) 0.665(8) 0.9144(8) 1.0 Uiso 0.0132(5) 3 O O'3 0.663(9) 0.665(8) 0.5507(11) 1.0 Uiso 0.0132(5) 3 O O'4 0.669(8) 0.660(8) 0.4185(8) 1.0 Uiso 0.0132(5) 3 O O21 0.847(9) 0.475(8) -0.0011(11) 1.0 Uiso 0.0132(5) 3 O O22 0.863(9) 0.054(9) 0.0012(11) 1.0 Uiso 0.0132(5) 3 O O23 0.288(9) 0.486(8) 0.0022(12) 1.0 Uiso 0.0132(5) 3 O O24 0.229(7) 0.734(7) 0.0405(11) 1.0 Uiso 0.0132(5) 3 O O25 0.597(7) 0.167(8) 0.0406(12) 1.0 Uiso 0.0132(5) 3 O O26 0.174(8) 0.097(7) 0.0405(11) 1.0 Uiso 0.0132(5) 3 O O27 0.476(9) 0.268(8) 0.0988(11) 1.0 Uiso 0.0132(5) 3 O O28 0.065(7) 0.868(8) 0.1007(12) 1.0 Uiso 0.0132(5) 3 O O29 0.463(9) 0.861(8) 0.1000(12) 1.0 Uiso 0.0132(5) 3 O O30 0.143(9) 0.203(9) -0.0682(11) 1.0 Uiso 0.0132(5) 3 O O31 0.733(8) 0.191(9) -0.0668(12) 1.0 Uiso 0.0132(5) 3 O O32 0.124(8) 0.605(8) -0.0672(13) 1.0 Uiso 0.0132(5) 3 O O33 0.868(7) 0.466(7) 0.5041(13) 1.0 Uiso 0.0132(5) 3 O O35 0.859(7) 0.042(8) 0.4971(11) 1.0 Uiso 0.0132(5) 3 O O36 0.286(8) 0.476(8) 0.4984(13) 1.0 Uiso 0.0132(5) 3 O O37 0.178(7) 0.738(9) 0.5398(12) 1.0 Uiso 0.0132(5) 3 O O38 0.589(7) 0.112(7) 0.5389(11) 1.0 Uiso 0.0132(5) 3 O O39 0.215(7) 0.138(6) 0.5392(12) 1.0 Uiso 0.0132(5) 3 O O40 0.146(7) 0.611(8) 0.3148(12) 1.0 Uiso 0.0132(5) 3 O O41 0.797(8) 0.924(7) 0.1430(12) 1.0 Uiso 0.0132(5) 3 O O42 0.779(7) 0.542(6) 0.1398(12) 1.0 Uiso 0.0132(5) 3 O O43 0.135(8) 0.183(8) 0.3098(10) 1.0 Uiso 0.0132(5) 3 O O44 0.407(8) 0.542(8) 0.1426(11) 1.0 Uiso 0.0132(5) 3 O O45 0.716(7) 0.201(7) 0.3137(12) 1.0 Uiso 0.0132(5) 3 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Bi 24.0 0.8530 International_Tables_Vol_C Sn 24.0 0.6225 International_Tables_Vol_C O 84.0 0.5805 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 O'1 BI1 O21 79.7(20) 1_555 . 1_555 N O'1 BI1 O23 79.5(20) 1_555 . 1_555 N O'1 BI1 O45 101.4(20) 1_555 . 3_664 N O21 BI1 O23 128.7(23) 1_555 . 1_555 N O21 BI1 O45 66.2(20) 1_555 . 3_664 N O23 BI1 O45 72.8(22) 1_555 . 3_664 N O'1 BI2 O'4 160.5(25) 1_545 . 3_664 N O'1 BI2 O26 97.7(21) 1_545 . 1_655 N O'1 BI2 O28 86.3(22) 1_545 . 1_645 N O'4 BI2 O26 85.5(22) 3_664 . 1_655 N O'4 BI2 O28 112.6(24) 3_664 . 1_645 N O26 BI2 O28 69.2(20) 1_655 . 1_645 N O'1 BI3 O'4 162.1(25) 1_555 . 3_664 N O'1 BI3 O25 97.1(22) 1_555 . 1_555 N O'1 BI3 O27 86.9(23) 1_555 . 1_555 N O'1 BI3 O42 100.7(17) 1_555 . 1_555 N O'4 BI3 O25 84.8(21) 3_664 . 1_555 N O'4 BI3 O27 110.2(24) 3_664 . 1_555 N O'4 BI3 O42 91.3(17) 3_664 . 1_555 N O25 BI3 O27 68.9(20) 1_555 . 1_555 N O25 BI3 O42 130.5(21) 1_555 . 1_555 N O27 BI3 O42 66.5(17) 1_555 . 1_555 N O'1 BI4 O'4 156.8(24) 1_555 . 3_564 N O'1 BI4 O24 100.9(21) 1_555 . 1_555 N O'1 BI4 O29 90.9(22) 1_555 . 1_555 N O'1 BI4 O44 104.7(21) 1_555 . 1_555 N O'4 BI4 O24 82.5(20) 3_564 . 1_555 N O'4 BI4 O29 111.5(25) 3_564 . 1_555 N O'4 BI4 O44 89.6(20) 3_564 . 1_555 N O24 BI4 O29 69.6(20) 1_555 . 1_555 N O24 BI4 O44 130.4(25) 1_555 . 1_555 N O29 BI4 O44 68.2(19) 1_555 . 1_555 N O'3 BI5 O35 84.2(18) 1_555 . 1_565 N O'3 BI5 O36 85.6(20) 1_555 . 1_555 N O'3 BI5 O44 112.0(22) 1_555 . 2_665 N O35 BI5 O36 136.8(26) 1_565 . 1_555 N O35 BI5 O44 72.7(21) 1_565 . 2_665 N O36 BI5 O44 72.6(24) 1_555 . 2_665 N O'2 BI6 O'3 154.4(25) 3_664 . 1_545 N O'2 BI6 O32 115.7(25) 3_664 . 3_555 N O'2 BI6 O38 80.5(19) 3_664 . 1_555 N O'2 BI6 O43 90.9(18) 3_664 . 2_655 N O'3 BI6 O32 87.2(25) 1_545 . 3_555 N O'3 BI6 O38 98.3(24) 1_545 . 1_555 N O'3 BI6 O43 107.4(21) 1_545 . 2_655 N O32 BI6 O38 69.7(23) 3_555 . 1_555 N O32 BI6 O43 73.6(23) 3_555 . 2_655 N O38 BI6 O43 133.6(24) 1_555 . 2_655 N O'2 BI7 O'3 164(4) 3_664 . 1_555 N O'2 BI7 O30 111.4(27) 3_664 . 3_665 N O'2 BI7 O33 91.9(19) 3_664 . 1_555 N O'2 BI7 O37 85.5(24) 3_664 . 1_655 N O'3 BI7 O30 83.3(22) 1_555 . 3_665 N O'3 BI7 O33 82.3(20) 1_555 . 1_555 N O'3 BI7 O37 105.4(24) 1_555 . 1_655 N O30 BI7 O33 129.0(26) 3_665 . 1_555 N O30 BI7 O37 70.7(26) 3_665 . 1_655 N O33 BI7 O37 66.7(19) 1_555 . 1_655 N O'2 BI8 O'3 160.4(32) 3_564 . 1_555 N O'2 BI8 O31 111.1(24) 3_564 . 3_665 N O'2 BI8 O36 96.5(20) 3_564 . 1_555 N O'2 BI8 O39 87.6(24) 3_564 . 1_555 N O'3 BI8 O31 85.0(22) 1_555 . 3_665 N O'3 BI8 O36 79.8(19) 1_555 . 1_555 N O'3 BI8 O39 108.7(24) 1_555 . 1_555 N O31 BI8 O36 130.5(24) 3_665 . 1_555 N O31 BI8 O39 71.7(20) 3_665 . 1_555 N O36 BI8 O39 69.3(19) 1_555 . 1_555 N O22 SN9 O23 101.8(28) 1_455 . 1_555 N O22 SN9 O26 81.0(25) 1_455 . 1_555 N O22 SN9 O30 98.8(26) 1_455 . 1_555 N O22 SN9 O43 78.8(25) 1_455 . 3_554 N O22 SN9 O45 173.7(27) 1_455 . 3_664 N O23 SN9 O26 91.2(23) 1_555 . 1_555 N O23 SN9 O30 97.5(28) 1_555 . 1_555 N O23 SN9 O43 177.8(29) 1_555 . 3_554 N O23 SN9 O45 79.1(27) 1_555 . 3_664 N O26 SN9 O30 171.1(33) 1_555 . 1_555 N O26 SN9 O43 86.8(25) 1_555 . 3_554 N O26 SN9 O45 92.8(25) 1_555 . 3_664 N O30 SN9 O43 84.4(24) 1_555 . 3_554 N O30 SN9 O45 87.3(24) 1_555 . 3_664 N O43 SN9 O45 100.1(25) 3_554 . 3_664 N O21 SN10 O22 102.0(28) 1_555 . 1_555 N O21 SN10 O25 78.2(24) 1_555 . 1_555 N O21 SN10 O31 95.6(30) 1_555 . 1_555 N O21 SN10 O40 170.6(31) 1_555 . 3_554 N O21 SN10 O45 72.7(23) 1_555 . 3_664 N O22 SN10 O25 90.4(24) 1_555 . 1_555 N O22 SN10 O31 97.2(29) 1_555 . 1_555 N O22 SN10 O40 82.4(25) 1_555 . 3_554 N O22 SN10 O45 171.1(33) 1_555 . 3_664 N O25 SN10 O31 171.1(32) 1_555 . 1_555 N O25 SN10 O40 93.6(28) 1_555 . 3_554 N O25 SN10 O45 81.6(25) 1_555 . 3_664 N O31 SN10 O40 92.1(26) 1_555 . 3_554 N O31 SN10 O45 90.5(28) 1_555 . 3_664 N O40 SN10 O45 101.9(26) 3_554 . 3_664 N O21 SN11 O23 99.8(25) 1_455 . 1_555 N O21 SN11 O24 87.1(23) 1_455 . 1_555 N O21 SN11 O32 94.0(30) 1_455 . 1_555 N O21 SN11 O40 169.0(30) 1_455 . 3_564 N O21 SN11 O43 77.0(24) 1_455 . 3_564 N O23 SN11 O24 74.4(24) 1_555 . 1_555 N O23 SN11 O32 102.3(24) 1_555 . 1_555 N O23 SN11 O40 77.0(28) 1_555 . 3_564 N O23 SN11 O43 169.8(28) 1_555 . 3_564 N O24 SN11 O32 176.7(31) 1_555 . 1_555 N O24 SN11 O40 81.9(23) 1_555 . 3_564 N O24 SN11 O43 95.7(23) 1_555 . 3_564 N O32 SN11 O40 96.9(27) 1_555 . 3_564 N O32 SN11 O43 87.6(27) 1_555 . 3_564 N O40 SN11 O43 104.2(25) 3_564 . 3_564 N O24 SN12 O25 94.0(23) 1_545 . 1_555 N O24 SN12 O26 90.7(23) 1_545 . 1_555 N O24 SN12 O27 172.6(29) 1_545 . 1_555 N O24 SN12 O28 90.6(26) 1_545 . 1_545 N O24 SN12 O29 81.5(25) 1_545 . 1_545 N O25 SN12 O26 91.1(23) 1_555 . 1_555 N O25 SN12 O27 78.7(28) 1_555 . 1_555 N O25 SN12 O28 170.2(29) 1_555 . 1_545 N O25 SN12 O29 93.2(27) 1_555 . 1_545 N O26 SN12 O27 91.0(25) 1_555 . 1_555 N O26 SN12 O28 80.2(27) 1_555 . 1_545 N O26 SN12 O29 171.3(35) 1_555 . 1_545 N O27 SN12 O28 96.9(25) 1_555 . 1_545 N O27 SN12 O29 97.1(29) 1_555 . 1_545 N O28 SN12 O29 96.0(28) 1_545 . 1_545 N O28 SN13 O35 91.6(26) 2_665 . 1_455 N O28 SN13 O36 96.5(27) 2_665 . 1_555 N O28 SN13 O39 175.1(32) 2_665 . 1_555 N O28 SN13 O41 84.5(26) 2_665 . 2_655 N O28 SN13 O42 84.9(23) 2_665 . 2_655 N O35 SN13 O36 105.2(26) 1_455 . 1_555 N O35 SN13 O39 89.4(23) 1_455 . 1_555 N O35 SN13 O41 78.8(27) 1_455 . 2_655 N O35 SN13 O42 165.2(31) 1_455 . 2_655 N O36 SN13 O39 87.9(24) 1_555 . 1_555 N O36 SN13 O41 175.9(33) 1_555 . 2_655 N O36 SN13 O42 89.6(27) 1_555 . 2_655 N O39 SN13 O41 91.0(24) 1_555 . 2_655 N O39 SN13 O42 92.9(24) 1_555 . 2_655 N O41 SN13 O42 86.5(25) 2_655 . 2_655 N O27 SN14 O33 100.2(26) 2_655 . 1_555 N O27 SN14 O35 94.6(31) 2_655 . 1_555 N O27 SN14 O38 173.3(32) 2_655 . 1_555 N O27 SN14 O42 82.0(25) 2_655 . 2_655 N O27 SN14 O44 86.7(26) 2_655 . 2_655 N O33 SN14 O35 99.7(27) 1_555 . 1_555 N O33 SN14 O38 86.2(27) 1_555 . 1_555 N O33 SN14 O42 93.3(27) 1_555 . 2_655 N O33 SN14 O44 173.1(29) 1_555 . 2_655 N O35 SN14 O38 86.0(25) 1_555 . 1_555 N O35 SN14 O42 166.9(31) 1_555 . 2_655 N O35 SN14 O44 80.7(24) 1_555 . 2_655 N O38 SN14 O42 95.9(28) 1_555 . 2_655 N O38 SN14 O44 86.9(24) 1_555 . 2_655 N O42 SN14 O44 86.5(26) 2_655 . 2_655 N O29 SN15 O33 104.4(29) 2_665 . 1_455 N O29 SN15 O36 93.0(26) 2_665 . 1_555 N O29 SN15 O37 175.7(30) 2_665 . 1_555 N O29 SN15 O41 89.4(27) 2_665 . 2_665 N O29 SN15 O44 83.8(23) 2_665 . 2_665 N O33 SN15 O36 98.3(26) 1_455 . 1_555 N O33 SN15 O37 79.2(21) 1_455 . 1_555 N O33 SN15 O41 91.1(24) 1_455 . 2_665 N O33 SN15 O44 171.5(25) 1_455 . 2_665 N O36 SN15 O37 88.7(26) 1_555 . 1_555 N O36 SN15 O41 169.4(33) 1_555 . 2_665 N O36 SN15 O44 78.9(25) 1_555 . 2_665 N O37 SN15 O41 88.2(25) 1_555 . 2_665 N O37 SN15 O44 92.7(24) 1_555 . 2_665 N O41 SN15 O44 91.1(21) 2_665 . 2_665 N O30 SN16 O31 96.7(24) 3_555 . 3_665 N O30 SN16 O32 98.2(30) 3_555 . 3_555 N O30 SN16 O37 78.7(27) 3_555 . 1_545 N O30 SN16 O38 169.5(29) 3_555 . 1_555 N O30 SN16 O39 86.8(23) 3_555 . 1_555 N O31 SN16 O32 97.9(29) 3_665 . 3_555 N O31 SN16 O37 170.6(30) 3_665 . 1_545 N O31 SN16 O38 93.2(31) 3_665 . 1_555 N O31 SN16 O39 84.7(25) 3_665 . 1_555 N O32 SN16 O37 90.9(31) 3_555 . 1_545 N O32 SN16 O38 83.9(24) 3_555 . 1_555 N O32 SN16 O39 174.0(31) 3_555 . 1_555 N O37 SN16 O38 91.0(22) 1_545 . 1_555 N O37 SN16 O39 86.8(23) 1_545 . 1_555 N O38 SN16 O39 90.6(25) 1_555 . 1_555 N BI1 O'1 BI2 118.9(20) 1_555 . 1_565 N BI1 O'1 BI3 112.7(21) 1_555 . 1_555 N BI1 O'1 BI4 112.0(24) 1_555 . 1_555 N BI2 O'1 BI3 104.5(25) 1_565 . 1_555 N BI2 O'1 BI4 100.2(21) 1_565 . 1_555 N BI3 O'1 BI4 107.4(21) 1_555 . 1_555 N BI6 O'2 BI7 117.3(29) 2_655 . 2_655 N BI6 O'2 BI8 115.2(30) 2_655 . 2_665 N BI7 O'2 BI8 118.4(31) 2_655 . 2_665 N BI5 O'3 BI6 108.9(24) 1_555 . 1_565 N BI5 O'3 BI7 116.6(25) 1_555 . 1_555 N BI5 O'3 BI8 99.8(23) 1_555 . 1_555 N BI6 O'3 BI7 107.8(29) 1_565 . 1_555 N BI6 O'3 BI8 110.9(28) 1_565 . 1_555 N BI7 O'3 BI8 112.7(29) 1_555 . 1_555 N BI2 O'4 BI3 118.5(29) 2_655 . 2_655 N BI2 O'4 BI4 115.3(27) 2_655 . 2_665 N BI3 O'4 BI4 117.0(27) 2_655 . 2_665 N BI1 O21 SN10 106.3(28) 1_555 . 1_555 N BI1 O21 SN11 114.6(25) 1_555 . 1_655 N SN10 O21 SN11 125.0(33) 1_555 . 1_655 N SN9 O22 SN10 128.6(33) 1_655 . 1_555 N BI1 O23 SN9 100.5(24) 1_555 . 1_555 N BI1 O23 SN11 113.7(28) 1_555 . 1_555 N SN9 O23 SN11 124.5(29) 1_555 . 1_555 N BI4 O24 SN11 119.0(25) 1_555 . 1_555 N BI4 O24 SN12 101.4(24) 1_555 . 1_565 N SN11 O24 SN12 133.9(25) 1_555 . 1_565 N BI3 O25 SN10 118.5(26) 1_555 . 1_555 N BI3 O25 SN12 104.3(24) 1_555 . 1_555 N SN10 O25 SN12 134.6(30) 1_555 . 1_555 N BI2 O26 SN9 115.4(27) 1_455 . 1_555 N BI2 O26 SN12 103.5(22) 1_455 . 1_555 N SN9 O26 SN12 138.0(29) 1_555 . 1_555 N BI3 O27 SN12 107.2(25) 1_555 . 1_555 N BI3 O27 SN14 108.6(28) 1_555 . 3_664 N SN12 O27 SN14 129.9(29) 1_555 . 3_664 N BI2 O28 SN12 106.4(28) 1_465 . 1_565 N BI2 O28 SN13 109.3(26) 1_465 . 3_564 N SN12 O28 SN13 131.7(28) 1_565 . 3_564 N BI4 O29 SN12 107.0(28) 1_555 . 1_565 N BI4 O29 SN15 109.6(27) 1_555 . 3_564 N SN12 O29 SN15 131.5(28) 1_565 . 3_564 N BI7 O30 SN9 113.5(27) 2_654 . 1_555 N BI7 O30 SN16 103.8(24) 2_654 . 2_554 N SN9 O30 SN16 127.1(25) 1_555 . 2_554 N BI8 O31 SN10 113.6(28) 2_654 . 1_555 N BI8 O31 SN16 101.4(27) 2_654 . 2_654 N SN10 O31 SN16 132.9(29) 1_555 . 2_654 N BI6 O32 SN11 106.1(28) 2_554 . 1_555 N BI6 O32 SN16 108.8(27) 2_554 . 2_554 N SN11 O32 SN16 132.7(33) 1_555 . 2_554 N BI7 O33 SN14 118.2(27) 1_555 . 1_555 N BI7 O33 SN15 104.4(27) 1_555 . 1_655 N SN14 O33 SN15 127.9(27) 1_555 . 1_655 N BI5 O35 SN13 124.3(29) 1_545 . 1_655 N BI5 O35 SN14 101.5(24) 1_545 . 1_555 N SN13 O35 SN14 126.2(30) 1_655 . 1_555 N BI5 O36 BI8 94.8(21) 1_555 . 1_555 N BI5 O36 SN13 117.8(28) 1_555 . 1_555 N BI5 O36 SN15 103.6(26) 1_555 . 1_555 N BI8 O36 SN13 96.4(25) 1_555 . 1_555 N BI8 O36 SN15 111.7(24) 1_555 . 1_555 N SN13 O36 SN15 127.4(31) 1_555 . 1_555 N BI7 O37 SN15 109.6(28) 1_455 . 1_555 N BI7 O37 SN16 106.2(26) 1_455 . 1_565 N SN15 O37 SN16 138.3(30) 1_555 . 1_565 N BI6 O38 SN14 116.1(26) 1_555 . 1_555 N BI6 O38 SN16 96.8(22) 1_555 . 1_555 N SN14 O38 SN16 142.4(27) 1_555 . 1_555 N BI8 O39 SN13 106.1(22) 1_555 . 1_555 N BI8 O39 SN16 102.2(23) 1_555 . 1_555 N SN13 O39 SN16 141.3(29) 1_555 . 1_555 N SN10 O40 SN11 137.9(30) 2_555 . 2_665 N SN13 O41 SN15 141.0(32) 3_664 . 3_564 N BI3 O42 SN13 112.8(23) 1_555 . 3_664 N BI3 O42 SN14 102.0(24) 1_555 . 3_664 N SN13 O42 SN14 141.8(29) 3_664 . 3_664 N BI6 O43 SN9 112.1(25) 3_664 . 2_555 N BI6 O43 SN11 92.5(23) 3_664 . 2_665 N SN9 O43 SN11 131.2(28) 2_555 . 2_665 N BI4 O44 BI5 92.0(20) 1_555 . 3_564 N BI4 O44 SN14 109.1(24) 1_555 . 3_664 N BI4 O44 SN15 98.5(22) 1_555 . 3_564 N BI5 O44 SN14 104.9(27) 3_564 . 3_664 N BI5 O44 SN15 105.0(25) 3_564 . 3_564 N SN14 O44 SN15 138.1(30) 3_664 . 3_564 N BI1 O45 SN9 106.9(26) 2_655 . 2_655 N BI1 O45 SN10 114.5(29) 2_655 . 2_655 N SN9 O45 SN10 133.9(30) 2_655 . 2_655 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 BI1 BI3 3.77(5) . 1_555 N BI1 BI6 3.73(5) . 2_654 N BI1 BI7 3.66(5) . 2_654 N BI1 SN9 3.50(6) . 1_555 N BI1 SN10 3.57(6) . 1_555 N BI1 O'1 2.28(5) . 1_555 N BI1 O'2 2.71(4) . 1_554 N BI1 O21 2.34(7) . 1_555 N BI1 O22 2.92(6) . 1_565 N BI1 O23 2.41(7) . 1_555 N BI1 O40 2.73(6) . 3_564 N BI1 O43 2.72(6) . 3_664 N BI1 O45 2.19(5) . 3_664 N BI2 BI3 3.73(6) . 1_545 N BI2 BI4 3.71(6) . 1_545 N BI2 SN12 3.54(7) . 1_655 N BI2 SN13 3.56(5) . 3_654 N BI2 O'1 2.46(6) . 1_545 N BI2 O'4 2.31(7) . 3_664 N BI2 O22 2.77(5) . 1_555 N BI2 O26 2.41(7) . 1_655 N BI2 O28 2.33(7) . 1_645 N BI2 O29 2.86(7) . 1_545 N BI2 O41 2.60(6) . 1_545 N BI3 BI1 3.77(5) . 1_555 N BI3 BI2 3.73(6) . 1_565 N BI3 BI4 3.73(6) . 1_555 N BI3 SN12 3.48(7) . 1_555 N BI3 SN14 3.55(5) . 3_664 N BI3 O'1 2.25(6) . 1_555 N BI3 O'4 2.25(6) . 3_664 N BI3 O21 2.78(5) . 1_555 N BI3 O25 2.32(7) . 1_555 N BI3 O27 2.29(7) . 1_555 N BI3 O28 2.89(7) . 1_655 N BI3 O42 2.56(6) . 1_555 N BI4 BI2 3.71(6) . 1_565 N BI4 BI3 3.73(6) . 1_555 N BI4 BI5 3.48(5) . 3_564 N BI4 SN12 3.49(6) . 1_565 N BI4 SN15 3.53(6) . 3_564 N BI4 O'1 2.37(6) . 1_555 N BI4 O'4 2.35(7) . 3_564 N BI4 O23 2.73(6) . 1_555 N BI4 O24 2.40(6) . 1_555 N BI4 O27 2.87(7) . 1_555 N BI4 O29 2.31(7) . 1_555 N BI4 O44 2.56(5) . 1_555 N BI5 BI4 3.48(5) . 2_665 N BI5 BI8 3.57(5) . 1_555 N BI5 SN13 3.67(6) . 1_555 N BI5 SN14 3.49(6) . 1_565 N BI5 SN15 3.47(5) . 1_555 N BI5 O'3 2.36(6) . 1_555 N BI5 O'4 2.64(5) . 1_555 N BI5 O35 2.38(6) . 1_565 N BI5 O36 2.27(6) . 1_555 N BI5 O44 2.28(7) . 2_665 N BI6 BI1 3.73(5) . 3_665 N BI6 SN11 3.34(6) . 3_555 N BI6 SN16 3.46(6) . 1_555 N BI6 O'2 2.34(6) . 3_664 N BI6 O'3 2.37(6) . 1_545 N BI6 O30 2.82(7) . 3_655 N BI6 O32 2.21(7) . 3_555 N BI6 O38 2.55(6) . 1_555 N BI6 O43 2.49(5) . 2_655 N BI7 BI1 3.66(5) . 3_665 N BI7 BI8 3.77(6) . 1_655 N BI7 SN15 3.52(6) . 1_655 N BI7 SN16 3.51(7) . 1_665 N BI7 O'2 2.19(6) . 3_664 N BI7 O'3 2.37(6) . 1_555 N BI7 O30 2.37(7) . 3_665 N BI7 O33 2.44(7) . 1_555 N BI7 O37 2.26(7) . 1_655 N BI7 O45 2.97(6) . 2_655 N BI8 BI5 3.57(5) . 1_555 N BI8 BI7 3.77(6) . 1_455 N BI8 SN13 3.45(5) . 1_555 N BI8 SN16 3.43(6) . 1_555 N BI8 O'2 2.20(7) . 3_564 N BI8 O'3 2.32(7) . 1_555 N BI8 O31 2.41(7) . 3_665 N BI8 O36 2.58(6) . 1_555 N BI8 O39 2.31(6) . 1_555 N SN9 BI1 3.50(6) . 1_555 N SN9 O22 2.04(8) . 1_455 N SN9 O23 2.14(7) . 1_555 N SN9 O26 2.03(6) . 1_555 N SN9 O30 2.13(6) . 1_555 N SN9 O43 2.08(7) . 3_554 N SN9 O45 2.16(7) . 3_664 N SN10 BI1 3.57(6) . 1_555 N SN10 O21 2.12(7) . 1_555 N SN10 O22 2.06(7) . 1_555 N SN10 O25 2.08(7) . 1_555 N SN10 O31 2.03(7) . 1_555 N SN10 O40 2.05(7) . 3_554 N SN10 O45 2.05(7) . 3_664 N SN11 BI6 3.34(6) . 2_554 N SN11 O21 2.20(8) . 1_455 N SN11 O23 2.12(7) . 1_555 N SN11 O24 2.13(6) . 1_555 N SN11 O32 1.97(6) . 1_555 N SN11 O40 1.96(7) . 3_564 N SN11 O43 2.11(8) . 3_564 N SN12 BI2 3.54(7) . 1_455 N SN12 BI3 3.48(7) . 1_555 N SN12 BI4 3.49(6) . 1_545 N SN12 O24 2.10(6) . 1_545 N SN12 O25 2.08(6) . 1_555 N SN12 O26 2.09(6) . 1_555 N SN12 O27 2.03(7) . 1_555 N SN12 O28 2.08(6) . 1_545 N SN12 O29 2.02(6) . 1_545 N SN13 BI2 3.56(5) . 2_545 N SN13 BI5 3.67(6) . 1_555 N SN13 BI8 3.45(5) . 1_555 N SN13 O28 2.02(5) . 2_665 N SN13 O35 2.09(7) . 1_455 N SN13 O36 2.02(8) . 1_555 N SN13 O39 2.00(6) . 1_555 N SN13 O41 2.08(7) . 2_655 N SN13 O42 2.05(6) . 2_655 N SN14 BI3 3.55(5) . 2_655 N SN14 BI5 3.49(6) . 1_545 N SN14 SN15 3.64(5) . 1_655 N SN14 O27 2.08(7) . 2_655 N SN14 O33 2.05(7) . 1_555 N SN14 O35 2.13(8) . 1_555 N SN14 O38 2.01(7) . 1_555 N SN14 O42 1.99(6) . 2_655 N SN14 O44 2.13(7) . 2_655 N SN15 BI4 3.53(6) . 2_665 N SN15 BI5 3.47(5) . 1_555 N SN15 BI7 3.52(6) . 1_455 N SN15 SN14 3.64(5) . 1_455 N SN15 O29 2.01(6) . 2_665 N SN15 O33 2.00(7) . 1_455 N SN15 O36 2.14(7) . 1_555 N SN15 O37 2.05(6) . 1_555 N SN15 O41 2.01(7) . 2_665 N SN15 O44 2.09(8) . 2_665 N SN16 BI6 3.46(6) . 1_555 N SN16 BI7 3.51(7) . 1_445 N SN16 BI8 3.43(6) . 1_555 N SN16 O30 2.09(8) . 3_555 N SN16 O31 2.01(7) . 3_665 N SN16 O32 2.04(6) . 3_555 N SN16 O37 2.13(7) . 1_545 N SN16 O38 2.05(6) . 1_555 N SN16 O39 2.09(6) . 1_555 N O'1 BI1 2.28(5) . 1_555 N O'1 BI2 2.46(6) . 1_565 N O'1 BI3 2.25(6) . 1_555 N O'1 BI4 2.37(6) . 1_555 N O'2 BI1 2.71(4) . 1_556 N O'2 BI6 2.34(6) . 2_655 N O'2 BI7 2.19(6) . 2_655 N O'2 BI8 2.20(7) . 2_665 N O'3 BI5 2.36(6) . 1_555 N O'3 BI6 2.37(6) . 1_565 N O'3 BI7 2.37(6) . 1_555 N O'3 BI8 2.32(7) . 1_555 N O'4 BI2 2.31(7) . 2_655 N O'4 BI3 2.25(6) . 2_655 N O'4 BI4 2.35(7) . 2_665 N O'4 BI5 2.64(5) . 1_555 N O21 BI1 2.34(7) . 1_555 N O21 BI3 2.78(5) . 1_555 N O21 SN10 2.12(7) . 1_555 N O21 SN11 2.20(8) . 1_655 N O22 BI1 2.92(6) . 1_545 N O22 BI2 2.77(5) . 1_555 N O22 SN9 2.04(8) . 1_655 N O22 SN10 2.06(7) . 1_555 N O23 BI1 2.41(7) . 1_555 N O23 BI4 2.73(6) . 1_555 N O23 SN9 2.14(7) . 1_555 N O23 SN11 2.12(7) . 1_555 N O24 BI4 2.40(6) . 1_555 N O24 SN11 2.13(6) . 1_555 N O24 SN12 2.10(6) . 1_565 N O25 BI3 2.32(7) . 1_555 N O25 SN10 2.08(7) . 1_555 N O25 SN12 2.08(6) . 1_555 N O26 BI2 2.41(7) . 1_455 N O26 SN9 2.03(6) . 1_555 N O26 SN12 2.09(6) . 1_555 N O27 BI3 2.29(7) . 1_555 N O27 BI4 2.87(7) . 1_555 N O27 SN12 2.03(7) . 1_555 N O27 SN14 2.08(7) . 3_664 N O28 BI2 2.33(7) . 1_465 N O28 BI3 2.89(7) . 1_455 N O28 SN12 2.08(6) . 1_565 N O28 SN13 2.02(5) . 3_564 N O29 BI2 2.86(7) . 1_565 N O29 BI4 2.31(7) . 1_555 N O29 SN12 2.02(6) . 1_565 N O29 SN15 2.01(6) . 3_564 N O30 BI6 2.82(7) . 2_544 N O30 BI7 2.37(7) . 2_654 N O30 SN9 2.13(6) . 1_555 N O30 SN16 2.09(8) . 2_554 N O31 BI8 2.41(7) . 2_654 N O31 SN10 2.03(7) . 1_555 N O31 SN16 2.01(7) . 2_654 N O32 BI6 2.21(7) . 2_554 N O32 SN11 1.97(6) . 1_555 N O32 SN16 2.04(6) . 2_554 N O33 BI7 2.44(7) . 1_555 N O33 SN14 2.05(7) . 1_555 N O33 SN15 2.00(7) . 1_655 N O35 BI5 2.38(6) . 1_545 N O35 SN13 2.09(7) . 1_655 N O35 SN14 2.13(8) . 1_555 N O36 BI5 2.27(6) . 1_555 N O36 BI8 2.58(6) . 1_555 N O36 SN13 2.02(8) . 1_555 N O36 SN15 2.14(7) . 1_555 N O37 BI7 2.26(7) . 1_455 N O37 SN15 2.05(6) . 1_555 N O37 SN16 2.13(7) . 1_565 N O38 BI6 2.55(6) . 1_555 N O38 SN14 2.01(7) . 1_555 N O38 SN16 2.05(6) . 1_555 N O39 BI8 2.31(6) . 1_555 N O39 SN13 2.00(6) . 1_555 N O39 SN16 2.09(6) . 1_555 N O40 BI1 2.73(6) . 2_665 N O40 SN10 2.05(7) . 2_555 N O40 SN11 1.96(7) . 2_665 N O41 BI2 2.60(6) . 1_565 N O41 SN13 2.08(7) . 3_664 N O41 SN15 2.01(7) . 3_564 N O42 BI3 2.56(6) . 1_555 N O42 SN13 2.05(6) . 3_664 N O42 SN14 1.99(6) . 3_664 N O43 BI1 2.72(6) . 2_655 N O43 BI6 2.49(5) . 3_664 N O43 SN9 2.08(7) . 2_555 N O43 SN11 2.11(8) . 2_665 N O44 BI4 2.56(5) . 1_555 N O44 BI5 2.28(7) . 3_564 N O44 SN14 2.13(7) . 3_664 N O44 SN15 2.09(8) . 3_564 N O45 BI1 2.19(5) . 2_655 N O45 BI7 2.97(6) . 3_664 N O45 SN9 2.16(7) . 2_655 N O45 SN10 2.05(7) . 2_655 N loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 32(6) 0.0 136.3 . 37(6) 0.0 136.3 . 35(6) 0.0 136.3 . 37(6) 0.0 136.3 . 38(6) 0.0 136.3 . 41(6) 0.0 136.3 . 41(6) 0.0 136.3 . 41(6) 0.0 136.3 . 42(6) 0.0 136.3 . 49(7) 0.0 136.3 . 48(7) 0.0 136.3 . 43(7) 0.0 136.3 . 50(7) 0.0 136.3 . 55(7) 0.0 136.3 . 54(7) 0.0 136.3 . 48(7) 0.0 136.3 . 55(7) 0.0 136.3 . 61(8) 0.0 136.3 . 52(7) 0.0 136.3 . 61(8) 0.0 136.3 . 63(8) 0.0 136.3 . 63(8) 0.0 136.3 . 68(8) 0.0 136.3 . 77(9) 0.0 136.3 . 81(9) 0.0 136.3 . 93(10) 0.0 136.3 . 96(10) 0.0 136.3 . 106(10) 0.0 136.3 . 116(11) 0.0 136.3 . 125(11) 0.0 136.3 . 130(11) 0.0 136.3 . 132(11) 0.0 136.3 . 145(12) 0.0 136.3 . 144(12) 0.0 136.3 . 149(12) 0.0 136.3 . 149(12) 0.0 136.3 . 156(12) 0.0 136.3 . 156(12) 0.0 136.3 . 164(13) 0.0 136.3 . 164(13) 0.0 136.3 . 170(13) 0.0 136.3 . 170(13) 0.0 136.3 . 176(13) 0.0 136.3 . 182(13) 0.0 136.3 . 188(14) 0.0 136.3 . 177(13) 0.0 136.3 . 188(14) 0.0 136.3 . 189(14) 0.0 136.3 . 196(14) 0.0 136.3 . 199(14) 0.0 136.3 . 211(15) 0.0 136.3 . 205(14) 0.0 136.3 . 207(14) 0.0 136.3 . 224(15) 0.0 136.3 . 219(15) 0.0 136.3 . 218(15) 0.0 136.3 . 222(15) 0.0 136.3 . 229(15) 0.0 136.3 . 232(15) 0.0 136.3 . 224(15) 0.0 136.3 . 221(15) 0.0 136.3 . 234(15) 0.0 136.3 . 222(15) 0.0 136.3 . 233(15) 0.0 136.3 . 223(15) 0.0 136.3 . 217(15) 0.0 136.3 . 224(15) 0.0 136.3 . 219(15) 0.0 136.3 . 220(15) 0.0 136.3 . 215(15) 0.0 136.3 . 222(15) 0.0 136.3 . 217(15) 0.0 136.3 . 219(15) 0.0 136.3 . 216(15) 0.0 136.3 . 212(15) 0.0 136.3 . 204(14) 0.0 136.3 . 207(14) 0.0 136.3 . 207(14) 0.0 136.3 . 209(14) 0.0 136.3 . 217(15) 0.0 136.3 . 204(14) 0.0 136.3 . 214(15) 0.0 136.3 . 206(14) 0.0 136.3 . 207(14) 0.0 136.3 . 201(14) 0.0 136.2 . 208(14) 0.0 136.2 . 206(14) 0.0 136.2 . 208(14) 0.0 136.2 . 196(14) 0.0 136.2 . 192(14) 0.0 136.2 . 197(14) 0.0 136.2 . 189(14) 0.0 136.2 . 189(14) 0.0 136.2 . 195(14) 0.0 136.2 . 192(14) 0.0 136.2 . 183(14) 0.0 136.2 . 188(14) 0.0 136.2 . 187(14) 0.0 136.2 . 195(14) 0.0 136.2 . 196(14) 0.0 136.2 . 190(14) 0.0 136.2 . 182(14) 0.0 136.2 . 187(14) 0.0 136.2 . 191(14) 0.0 136.2 . 189(14) 0.0 136.2 . 190(14) 0.0 136.2 . 185(14) 0.0 136.2 . 181(13) 0.0 136.2 . 179(13) 0.0 136.2 . 183(14) 0.0 136.2 . 187(14) 0.0 136.2 . 179(13) 0.0 136.2 . 184(14) 0.0 136.2 . 171(13) 0.0 136.2 . 175(13) 0.0 136.2 . 179(13) 0.0 136.2 . 171(13) 0.0 136.2 . 179(13) 0.0 136.2 . 174(13) 0.0 136.2 . 185(14) 0.0 136.2 . 184(14) 0.0 136.2 . 179(13) 0.0 136.2 . 173(13) 0.0 136.2 . 174(13) 0.0 136.2 . 162(13) 0.0 136.2 . 163(13) 0.0 136.2 . 174(13) 0.0 136.1 . 181(13) 0.0 136.1 . 174(13) 0.0 136.1 . 164(13) 0.0 136.1 . 175(13) 0.0 136.1 . 177(13) 0.0 136.1 . 167(13) 0.0 136.1 . 162(13) 0.0 136.1 . 165(13) 0.0 136.1 . 168(13) 0.0 136.1 . 174(13) 0.0 136.1 . 165(13) 0.0 136.1 . 165(13) 0.0 136.1 . 172(13) 0.0 136.1 . 173(13) 0.0 136.1 . 157(13) 0.0 136.1 . 164(13) 0.0 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135.9 . 154(12) 0.0 135.9 . 149(12) 0.0 135.9 . 157(13) 0.0 135.9 . 148(12) 0.0 135.9 . 153(12) 0.0 135.9 . 146(12) 0.0 135.9 . 153(12) 0.00694 135.9 135.9 156(12) 0.00694 135.9 135.9 146(12) 0.00694 135.9 135.9 141(12) 0.00694 135.9 135.9 155(12) 0.00694 135.9 135.9 158(13) 0.00592 135.9 135.9 146(12) 0.00694 135.9 135.9 144(12) 0.00694 135.9 135.9 153(12) 0.00694 135.9 135.9 143(12) 0.00694 135.9 135.9 146(12) 0.00694 135.9 135.9 148(12) 0.00694 135.9 135.9 151(12) 0.00694 135.9 135.9 146(12) 0.00694 135.8 135.9 148(12) 0.00694 135.8 135.9 151(12) 0.00694 135.8 135.9 153(12) 0.00694 135.8 135.9 145(12) 0.00694 135.8 135.9 146(12) 0.00694 135.8 135.9 144(12) 0.00694 135.8 135.9 144(12) 0.00694 135.8 135.8 141(12) 0.00694 135.8 135.8 139(12) 0.00694 135.8 135.8 142(12) 0.00694 135.8 135.8 150(12) 0.00694 135.8 135.8 147(12) 0.00694 135.8 135.8 146(12) 0.00694 135.8 135.8 151(12) 0.00694 135.8 135.8 144(12) 0.00694 135.8 135.8 151(12) 0.00694 135.8 135.8 147(12) 0.00694 135.8 135.8 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0.00694 135.4 138.8 144(12) 0.00694 135.4 139.1 141(12) 0.00694 135.4 139.8 136(12) 0.00694 135.4 140.6 137(12) 0.00694 135.4 141.5 144(12) 0.00694 135.4 142.5 136(12) 0.00694 135.4 143.3 136(12) 0.00694 135.4 144.1 134(12) 0.00694 135.4 144.7 136(12) 0.00694 135.4 145.1 144(12) 0.00694 135.4 145.0 133(12) 0.00694 135.4 144.4 137(12) 0.00694 135.4 143.4 147(12) 0.00694 135.4 142.0 135(12) 0.00694 135.4 140.5 142(12) 0.00694 135.4 139.0 136(12) 0.00694 135.3 137.9 130(11) 0.00826 135.3 137.0 135(12) 0.00694 135.3 136.4 134(12) 0.00694 135.3 136.0 131(11) 0.00826 135.3 135.8 138(12) 0.00694 135.3 135.7 133(12) 0.00694 135.3 135.6 131(11) 0.00826 135.3 135.6 144(12) 0.00694 135.3 135.6 134(12) 0.00694 135.3 135.6 142(12) 0.00694 135.3 135.7 130(11) 0.00826 135.3 135.7 139(12) 0.00694 135.3 135.8 137(12) 0.00694 135.3 135.9 131(11) 0.00826 135.3 136.0 133(12) 0.00694 135.3 136.2 132(11) 0.00826 135.3 136.3 139(12) 0.00694 135.3 136.4 132(11) 0.00826 135.3 136.5 130(11) 0.00826 135.3 136.5 140(12) 0.00694 135.2 136.5 133(12) 0.00694 135.2 136.4 135(12) 0.00694 135.2 136.3 127(11) 0.00826 135.2 136.1 127(11) 0.00826 135.2 135.9 136(12) 0.00694 135.2 135.8 137(12) 0.00694 135.2 135.6 134(12) 0.00694 135.2 135.5 136(12) 0.00694 135.2 135.4 131(11) 0.00826 135.2 135.3 137(12) 0.00694 135.2 135.3 131(11) 0.00826 135.2 135.3 138(12) 0.00694 135.2 135.3 134(12) 0.00694 135.2 135.3 132(12) 0.00694 135.2 135.3 133(12) 0.00694 135.2 135.3 128(11) 0.00826 135.2 135.3 129(11) 0.00826 135.2 135.3 135(12) 0.00694 135.2 135.3 132(11) 0.00826 135.1 135.3 145(12) 0.00694 135.1 135.4 133(12) 0.00694 135.1 135.5 135(12) 0.00694 135.1 135.7 134(12) 0.00694 135.1 135.9 138(12) 0.00694 135.1 136.1 133(12) 0.00694 135.1 136.4 129(11) 0.00826 135.1 136.7 134(12) 0.00694 135.1 137.0 131(11) 0.00826 135.1 137.3 133(12) 0.00694 135.1 137.5 135(12) 0.00694 135.1 137.6 130(11) 0.00826 135.1 137.6 137(12) 0.00694 135.1 137.5 141(12) 0.00694 135.1 137.2 134(12) 0.00694 135.1 136.9 129(11) 0.00826 135.1 136.5 139(12) 0.00694 135.1 136.1 130(11) 0.00826 135.1 135.7 139(12) 0.00694 135.1 135.5 138(12) 0.00694 135.0 135.3 138(12) 0.00694 135.0 135.2 133(12) 0.00694 135.0 135.2 129(11) 0.00826 135.0 135.1 136(12) 0.00694 135.0 135.1 131(11) 0.00826 135.0 135.1 132(11) 0.00826 135.0 135.1 132(11) 0.00826 135.0 135.1 128(11) 0.00826 135.0 135.1 135(12) 0.00694 135.0 135.1 135(12) 0.00694 135.0 135.1 131(11) 0.00826 135.0 135.1 139(12) 0.00694 135.0 135.1 138(12) 0.00694 135.0 135.1 129(11) 0.00826 135.0 135.2 135(12) 0.00694 135.0 135.2 130(11) 0.00826 135.0 135.4 130(11) 0.00826 135.0 135.6 132(12) 0.00694 135.0 135.9 136(12) 0.00694 135.0 136.3 133(12) 0.00694 134.9 136.8 139(12) 0.00694 134.9 137.5 145(12) 0.00694 134.9 138.2 132(11) 0.00826 134.9 138.9 127(11) 0.00826 134.9 139.6 137(12) 0.00694 134.9 140.1 133(12) 0.00694 134.9 140.4 136(12) 0.00694 134.9 140.4 135(12) 0.00694 134.9 140.0 130(11) 0.00826 134.9 139.4 136(12) 0.00694 134.9 138.5 130(11) 0.00826 134.9 137.6 138(12) 0.00694 134.9 136.8 137(12) 0.00694 134.9 136.2 134(12) 0.00694 134.9 135.7 137(12) 0.00694 134.9 135.4 143(12) 0.00694 134.9 135.2 141(12) 0.00694 134.9 135.1 134(12) 0.00694 134.9 135.1 127(11) 0.00826 134.9 135.1 127(11) 0.00826 134.9 135.0 146(12) 0.00694 134.8 135.0 134(12) 0.00694 134.8 135.0 140(12) 0.00694 134.8 135.0 126(11) 0.00826 134.8 135.0 139(12) 0.00694 134.8 135.0 130(11) 0.00826 134.8 135.0 135(12) 0.00694 134.8 135.1 128(11) 0.00826 134.8 135.1 132(12) 0.00694 134.8 135.1 136(12) 0.00694 134.8 135.1 134(12) 0.00694 134.8 135.2 138(12) 0.00694 134.8 135.4 134(12) 0.00694 134.8 135.6 137(12) 0.00694 134.8 136.0 135(12) 0.00694 134.8 136.7 143(12) 0.00694 134.8 137.7 133(12) 0.00694 134.8 139.1 140(12) 0.00694 134.8 141.1 132(11) 0.00826 134.8 143.6 131(11) 0.00826 134.8 146.3 133(12) 0.00694 134.8 149.1 131(11) 0.00826 134.7 151.7 139(12) 0.00694 134.7 153.7 138(12) 0.00694 134.7 154.7 134(12) 0.00694 134.7 154.5 128(11) 0.00826 134.7 153.0 137(12) 0.00694 134.7 150.4 141(12) 0.00694 134.7 147.3 132(11) 0.00826 134.7 144.1 133(12) 0.00694 134.7 141.3 135(12) 0.00694 134.7 139.1 137(12) 0.00694 134.7 137.5 139(12) 0.00694 134.7 136.5 133(12) 0.00694 134.7 135.9 138(12) 0.00694 134.7 135.6 128(11) 0.00826 134.7 135.5 133(12) 0.00694 134.7 135.4 131(11) 0.00826 134.7 135.4 131(11) 0.00826 134.7 135.4 128(11) 0.00826 134.7 135.4 133(12) 0.00694 134.7 135.4 133(12) 0.00694 134.7 135.4 141(12) 0.00694 134.7 135.4 137(12) 0.00694 134.7 135.5 141(12) 0.00694 134.6 135.5 139(12) 0.00694 134.6 135.5 136(12) 0.00694 134.6 135.6 133(12) 0.00694 134.6 135.7 134(12) 0.00694 134.6 135.8 134(12) 0.00694 134.6 135.9 139(12) 0.00694 134.6 136.1 137(12) 0.00694 134.6 136.4 140(12) 0.00694 134.6 136.9 138(12) 0.00694 134.6 137.8 142(12) 0.00694 134.6 139.2 152(12) 0.00694 134.6 141.6 163(13) 0.00592 134.6 145.2 162(13) 0.00592 134.6 150.4 170(13) 0.00592 134.6 157.5 189(14) 0.00510 134.6 166.2 202(14) 0.00510 134.6 176.3 222(15) 0.00444 134.6 186.9 232(15) 0.00444 134.6 196.6 250(16) 0.00391 134.6 204.1 254(16) 0.00391 134.6 208.1 254(16) 0.00391 134.6 207.8 228(15) 0.00444 134.6 203.1 204(14) 0.00510 134.6 195.1 192(14) 0.00510 134.6 185.1 187(14) 0.00510 134.6 174.9 171(13) 0.00592 134.5 165.9 157(13) 0.00592 134.5 158.9 155(12) 0.00694 134.5 154.2 145(12) 0.00694 134.5 151.7 146(12) 0.00694 134.5 151.0 154(12) 0.00694 134.5 152.1 163(13) 0.00592 134.5 155.3 169(13) 0.00592 134.5 161.5 167(13) 0.00592 134.5 171.5 185(14) 0.00510 134.5 186.4 198(14) 0.00510 134.5 206.8 220(15) 0.00444 134.5 233.2 244(16) 0.00391 134.5 264.9 284(17) 0.003460 134.5 300.7 320(18) 0.003086 134.5 337.3 371(19) 0.002770 134.5 369.2 387(20) 0.002500 134.5 388.3 388(20) 0.002500 134.5 387.7 355(19) 0.002770 134.5 365.8 314(18) 0.003086 134.5 328.0 287(17) 0.003460 134.5 283.1 244(16) 0.00391 134.5 239.8 207(14) 0.00510 134.5 203.8 176(13) 0.00592 134.5 177.5 165(13) 0.00592 134.5 160.3 154(12) 0.00694 134.5 150.3 156(12) 0.00694 134.5 145.2 148(12) 0.00694 134.5 143.0 141(12) 0.00694 134.5 142.6 147(12) 0.00694 134.5 143.2 139(12) 0.00694 134.4 144.5 133(12) 0.00694 134.4 146.2 137(12) 0.00694 134.4 148.1 140(12) 0.00694 134.4 149.8 146(12) 0.00694 134.4 151.0 135(12) 0.00694 134.4 151.4 139(12) 0.00694 134.4 150.8 144(12) 0.00694 134.4 150.3 139(12) 0.00694 134.4 148.0 137(12) 0.00694 134.4 145.5 141(12) 0.00694 134.4 143.1 141(12) 0.00694 134.4 141.1 138(12) 0.00694 134.4 139.7 135(12) 0.00694 134.4 138.8 139(12) 0.00694 134.4 138.5 140(12) 0.00694 134.4 138.5 141(12) 0.00694 134.4 138.8 139(12) 0.00694 134.4 139.5 136(12) 0.00694 134.4 140.6 136(12) 0.00694 134.4 142.0 150(12) 0.00694 134.4 143.7 144(12) 0.00694 134.4 145.7 142(12) 0.00694 134.4 147.7 146(12) 0.00694 134.4 149.5 153(12) 0.00694 134.4 150.8 150(12) 0.00694 134.4 151.0 159(13) 0.00592 134.4 150.2 154(12) 0.00694 134.4 148.5 157(13) 0.00592 134.4 146.4 161(13) 0.00592 134.4 144.3 142(12) 0.00694 134.4 142.7 152(12) 0.00694 134.4 141.8 142(12) 0.00694 134.4 141.4 151(12) 0.00694 134.4 141.7 140(12) 0.00694 134.4 142.5 137(12) 0.00694 134.4 143.9 134(12) 0.00694 134.4 145.9 151(12) 0.00694 134.4 148.7 144(12) 0.00694 134.4 152.5 145(12) 0.00694 134.4 157.7 154(12) 0.00694 134.4 164.7 162(13) 0.00592 134.3 174.1 179(13) 0.00592 134.3 186.6 191(14) 0.00510 134.3 202.9 211(15) 0.00444 134.3 223.7 231(15) 0.00444 134.3 248.9 281(17) 0.003460 134.3 277.5 322(18) 0.003086 134.3 306.6 345(19) 0.002770 134.3 331.9 383(20) 0.002500 134.3 346.9 377(19) 0.002770 134.3 346.2 349(19) 0.002770 134.3 328.6 315(18) 0.003086 134.3 298.6 279(17) 0.003460 134.3 263.8 254(16) 0.00391 134.3 231.2 223(15) 0.00444 134.3 205.3 207(14) 0.00510 134.3 187.9 187(14) 0.00510 134.3 178.4 177(13) 0.00592 134.3 174.7 179(13) 0.00592 134.3 174.6 176(13) 0.00592 134.3 176.5 183(14) 0.00510 134.3 179.5 182(13) 0.00592 134.3 183.9 193(14) 0.00510 134.3 192.0 217(15) 0.00444 134.3 208.0 255(16) 0.00391 134.3 239.2 323(18) 0.003086 134.3 295.6 420(20) 0.002500 134.3 390.5 554(24) 0.001736 134.3 539.3 689(26) 0.001479 134.3 756.5 888(30) 0.001111 134.3 1052.3 1243(35) 0.000816 134.3 1424.0 1688(41) 0.000595 134. 1849. 2216(47) 0.000453 134. 2282. 2669(52) 0.000370 134. 2654. 2942(54) 0.0003429 134. 2880. 2930(54) 0.0003429 134. 2881. 2667(52) 0.000370 134. 2639. 2232(47) 0.000453 134. 2217. 1751(42) 0.000567 134. 1719. 1301(36) 0.000772 134. 1243. 907(30) 0.001111 134.3 851.7 604(25) 0.001600 134.3 569.2 380(20) 0.002500 134.3 387.0 267(16) 0.00391 134.3 280.6 222(15) 0.00444 134.3 223.4 201(14) 0.00510 134.3 194.3 194(14) 0.00510 134.3 179.6 189(14) 0.00510 134.3 172.0 180(13) 0.00592 134.3 167.9 162(13) 0.00592 134.3 165.6 156(12) 0.00694 134.3 164.4 148(12) 0.00694 134.3 163.7 138(12) 0.00694 134.3 163.1 144(12) 0.00694 134.3 162.2 143(12) 0.00694 134.3 160.5 144(12) 0.00694 134.3 158.0 143(12) 0.00694 134.3 155.0 143(12) 0.00694 134.3 151.9 145(12) 0.00694 134.3 149.2 138(12) 0.00694 134.3 147.0 141(12) 0.00694 134.3 145.5 148(12) 0.00694 134.3 144.6 134(12) 0.00694 134.3 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213(15) 0.00444 175.7 197.6 221(15) 0.00444 175.8 214.6 250(16) 0.00391 175.8 245.5 295(17) 0.003460 175.8 290.4 333(18) 0.003086 175.9 339.5 370(19) 0.002770 175.9 370.9 358(19) 0.002770 176.0 363.5 318(18) 0.003086 176.0 323.4 281(17) 0.003460 176.1 275.6 227(15) 0.00444 176.1 238.6 213(15) 0.00444 176.1 219.0 201(14) 0.00510 176.2 214.1 198(14) 0.00510 176.2 217.4 195(14) 0.00510 176.3 221.8 192(14) 0.00510 176.3 222.4 187(14) 0.00510 176.3 219.3 192(14) 0.00510 176.4 214.8 196(14) 0.00510 176.4 209.7 194(14) 0.00510 176.5 203.8 196(14) 0.00510 176.5 198.4 199(14) 0.00510 176.6 194.6 196(14) 0.00510 176.6 192.9 193(14) 0.00510 176.6 192.2 199(14) 0.00510 176.7 191.7 197(14) 0.00510 176.7 191.1 193(14) 0.00510 176.8 191.8 198(14) 0.00510 176.8 195.6 198(14) 0.00510 176.8 204.4 210(15) 0.00444 176.9 218.8 223(15) 0.00444 176.9 236.4 238(15) 0.00444 177.0 250.8 233(15) 0.00444 177.0 253.6 226(15) 0.00444 177.0 243.2 215(15) 0.00444 177.1 227.2 214(15) 0.00444 177.1 213.4 206(14) 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0.00444 191.0 219.6 219(15) 0.00444 191.0 224.9 241(16) 0.00391 191.0 237.1 263(16) 0.00391 191.1 259.4 302(17) 0.003460 191.1 294.4 363(19) 0.002770 191.1 340.7 405(20) 0.002500 191.1 388.5 433(21) 0.002268 191.1 418.0 428(21) 0.002268 191.1 412.9 417(20) 0.002500 191.1 380.8 371(19) 0.002770 191.1 339.0 317(18) 0.003086 191.1 298.5 282(17) 0.003460 191.2 266.3 264(16) 0.00391 191.2 244.7 243(16) 0.00391 191.2 232.0 246(16) 0.00391 191.2 226.0 234(15) 0.00444 191.2 224.6 239(15) 0.00444 191.2 226.6 231(15) 0.00444 191.2 231.0 236(15) 0.00444 191.2 236.8 227(15) 0.00444 191.2 242.1 226(15) 0.00444 191.3 245.1 233(15) 0.00444 191.3 246.6 234(15) 0.00444 191.3 249.0 237(15) 0.00444 191.3 255.3 249(16) 0.00391 191.3 269.6 284(17) 0.003460 191.3 298.9 328(18) 0.003086 191.3 352.5 409(20) 0.002500 191.3 439.7 538(23) 0.001890 191.3 563.4 670(26) 0.001479 191.4 710.4 794(28) 0.001276 191.4 839.7 870(30) 0.001111 191.4 891.3 860(29) 0.001189 191.4 841.8 772(28) 0.001276 191.4 731.0 651(26) 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205.9 214(15) 0.00444 191.9 209.0 222(15) 0.00444 191.9 212.8 215(15) 0.00444 191.9 216.7 214(15) 0.00444 191.9 219.4 218(15) 0.00444 191.9 219.9 213(15) 0.00444 191.9 218.4 209(14) 0.00510 192.0 216.1 212(15) 0.00444 192.0 213.7 209(14) 0.00510 192.0 212.1 219(15) 0.00444 192.0 211.7 211(15) 0.00444 192.0 213.2 213(15) 0.00444 192.0 216.9 210(15) 0.00444 192.0 223.5 231(15) 0.00444 192.1 233.5 241(16) 0.00391 192.1 247.0 246(16) 0.00391 192.1 263.8 252(16) 0.00391 192.1 282.7 285(17) 0.003460 192.1 302.1 305(17) 0.003460 192.1 321.6 330(18) 0.003086 192.1 343.1 364(19) 0.002770 192.1 367.5 420(21) 0.002268 192.2 390.8 416(20) 0.002500 192.2 404.1 426(21) 0.002268 192.2 399.0 405(20) 0.002500 192.2 376.9 375(19) 0.002770 192.2 346.2 318(18) 0.003086 192.2 313.8 288(17) 0.003460 192.2 284.6 250(16) 0.00391 192.3 261.4 231(15) 0.00444 192.3 245.1 218(15) 0.00444 192.3 234.6 222(15) 0.00444 192.3 228.0 218(15) 0.00444 192.3 223.4 222(15) 0.00444 192.3 220.3 216(15) 0.00444 192.3 218.3 224(15) 0.00444 192.4 217.6 233(15) 0.00444 192.4 218.6 219(15) 0.00444 192.4 222.3 248(16) 0.00391 192.4 229.8 253(16) 0.00391 192.4 242.3 279(17) 0.003460 192.4 260.5 295(17) 0.003460 192.5 283.9 314(18) 0.003086 192.5 309.8 328(18) 0.003086 192.5 332.7 344(19) 0.002770 192.5 344.9 335(18) 0.003086 192.5 342.1 323(18) 0.003086 192.5 327.1 301(17) 0.003460 192.5 305.7 286(17) 0.003460 192.6 282.7 278(17) 0.003460 192.6 261.5 248(16) 0.00391 192.6 244.3 233(15) 0.00444 192.6 232.1 237(15) 0.00444 192.6 224.6 221(15) 0.00444 192.6 221.8 223(15) 0.00444 192.6 222.5 229(15) 0.00444 192.7 227.2 233(15) 0.00444 192.7 235.8 258(16) 0.00391 192.7 248.0 268(16) 0.00391 192.7 262.8 276(17) 0.003460 192.7 277.6 280(17) 0.003460 192.7 288.5 291(17) 0.003460 192.8 291.5 298(17) 0.003460 192.8 286.0 280(17) 0.003460 192.8 274.6 262(16) 0.00391 192.8 260.8 255(16) 0.00391 192.8 246.8 235(15) 0.00444 192.8 234.3 235(15) 0.00444 192.8 224.5 227(15) 0.00444 192.9 217.9 222(15) 0.00444 192.9 214.2 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802(28) 0.001276 195.4 802.6 897(30) 0.001111 195.4 883.8 946(31) 0.001041 195.4 949.7 968(31) 0.001041 195.5 990.0 971(31) 0.001041 195.5 997.9 956(31) 0.001041 195.5 972.9 905(30) 0.001111 195.5 920.8 833(29) 0.001189 195.5 850.1 746(27) 0.001372 195.6 769.0 689(26) 0.001479 195.6 684.2 581(24) 0.001736 195.6 601.6 516(23) 0.001890 195.6 526.0 439(21) 0.002268 195.6 460.2 379(19) 0.002770 195.7 405.6 335(18) 0.003086 195.7 362.0 290(17) 0.003460 195.7 328.3 251(16) 0.00391 195.7 302.9 267(16) 0.00391 195.7 284.5 269(16) 0.00391 195.7 271.5 244(16) 0.00391 195.8 262.8 245(16) 0.00391 195.8 257.8 264(16) 0.00391 195.8 255.7 251(16) 0.00391 195.8 256.5 259(16) 0.00391 195.8 259.9 255(16) 0.00391 195.9 266.0 273(17) 0.003460 195.9 274.7 282(17) 0.003460 195.9 285.9 292(17) 0.003460 195.9 299.2 302(17) 0.003460 195.9 313.8 324(18) 0.003086 196.0 328.9 347(19) 0.002770 196.0 342.9 345(19) 0.002770 196.0 354.4 343(19) 0.002770 196.0 361.7 354(19) 0.002770 196.0 363.6 348(19) 0.002770 196.1 360.1 338(18) 0.003086 196.1 351.9 326(18) 0.003086 196.1 340.1 323(18) 0.003086 196.1 325.9 299(17) 0.003460 196.1 310.7 288(17) 0.003460 196.2 295.3 269(16) 0.00391 196.2 280.8 273(17) 0.003460 196.2 267.7 249(16) 0.00391 196.2 256.5 258(16) 0.00391 196.2 247.4 249(16) 0.00391 196.3 240.5 239(15) 0.00444 196.3 235.6 223(15) 0.00444 196.3 232.6 243(16) 0.00391 196.3 231.1 243(16) 0.00391 196.3 231.1 246(16) 0.00391 196.4 232.1 241(16) 0.00391 196.4 233.9 232(15) 0.00444 196.4 236.2 238(15) 0.00444 196.4 238.7 235(15) 0.00444 196.4 240.9 246(16) 0.00391 196.5 242.4 247(16) 0.00391 196.5 243.2 248(16) 0.00391 196.5 242.8 231(15) 0.00444 196.5 241.6 249(16) 0.00391 196.5 239.5 249(16) 0.00391 196.5 237.0 243(16) 0.00391 196.6 234.2 254(16) 0.00391 196.6 231.4 247(16) 0.00391 196.6 228.9 225(15) 0.00444 196.6 226.7 249(16) 0.00391 196.6 225.2 239(15) 0.00444 196.7 224.3 236(15) 0.00444 196.7 224.2 228(15) 0.00444 196.7 224.8 247(16) 0.00391 196.7 226.0 249(16) 0.00391 196.7 227.7 232(15) 0.00444 196.8 229.8 236(15) 0.00444 196.8 232.0 244(16) 0.00391 196.8 234.1 234(15) 0.00444 196.8 235.9 230(15) 0.00444 196.8 237.2 245(16) 0.00391 196.9 237.9 210(14) 0.00510 196.9 238.0 230(15) 0.00444 196.9 237.4 242(16) 0.00391 196.9 236.3 240(16) 0.00391 196.9 234.9 250(16) 0.00391 197.0 233.2 251(16) 0.00391 197.0 231.3 220(15) 0.00444 197.0 229.5 242(16) 0.00391 197.0 227.7 229(15) 0.00444 197.0 226.0 214(15) 0.00444 197.1 224.5 249(16) 0.00391 197.1 223.3 232(15) 0.00444 197.1 222.5 214(15) 0.00444 197.1 222.0 227(15) 0.00444 197.1 221.9 230(15) 0.00444 197.2 222.2 236(15) 0.00444 197.2 222.8 222(15) 0.00444 197.2 223.8 241(16) 0.00391 197.2 225.0 246(16) 0.00391 197.2 226.2 256(16) 0.00391 197.3 227.5 262(16) 0.00391 197.3 228.7 243(16) 0.00391 197.3 229.6 243(16) 0.00391 197.3 230.1 219(15) 0.00444 197.3 230.2 255(16) 0.00391 197.4 229.9 251(16) 0.00391 197.4 229.4 257(16) 0.00391 197.4 228.9 248(16) 0.00391 197.4 228.4 258(16) 0.00391 197.4 228.1 253(16) 0.00391 197.5 228.2 252(16) 0.00391 197.5 228.9 283(17) 0.003460 197.5 230.3 256(16) 0.00391 197.5 232.5 250(16) 0.00391 197.5 235.6 270(16) 0.00391 197.6 239.7 248(16) 0.00391 197.6 244.7 276(17) 0.003460 197.6 250.5 279(17) 0.003460 197.6 257.0 287(17) 0.003460 197.6 264.0 267(16) 0.00391 197.6 271.2 268(16) 0.00391 197.7 278.2 285(17) . . . 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 1 0 0 o 1.330 0.348 163.19 6.56475 0.17 1 0 -1 o 1.143 0.452 57.34 6.46450 0.14 1 0 1 o 2.919 1.155 -115.28 6.46450 0.36 1 0 2 o 0.258 0.147 104.98 6.18924 0.03 1 0 -2 o 7.178 4.097 91.38 6.18924 0.82 0 0 6 o 6.955 3.969 -1.34 6.18868 0.26 1 0 -3 o 0.302 0.588 -97.98 5.79952 0.03 1 0 3 o 0.633 1.233 -101.89 5.79952 0.06 1 0 4 o 0.000 0.136 -133.70 5.35992 0.00 1 0 -4 o 0.000 0.120 98.29 5.35992 0.00 1 0 5 o 0.000 0.601 -53.96 4.91855 0.00 1 0 -5 o 0.000 0.024 63.55 4.91855 0.00 1 0 6 o 0.000 0.016 -177.94 4.50314 0.00 1 0 -6 o 0.000 1.512 139.06 4.50314 0.00 1 0 -7 o 0.000 3.197 112.60 4.12595 0.00 1 0 7 o 0.000 1.212 -144.19 4.12595 0.00 0 0 9 o 0.000 5.733 -11.48 4.12579 0.00 1 1 0 o 13.210 8.732 -49.84 3.79016 0.57 1 0 8 o 5.715 3.782 177.08 3.78991 0.25 1 0 -8 o 8.265 5.469 -123.84 3.78991 0.36 1 1 -1 o 3.836 2.813 87.30 3.77057 0.17 1 1 1 o 9.542 6.997 -27.00 3.77057 0.41 1 1 -2 o 1.309 1.273 93.92 3.71357 0.05 1 1 2 o 1.238 1.203 -20.16 3.71357 0.05 1 1 3 o 41.356 42.675 95.94 3.62406 1.65 1 1 -3 o 53.985 55.707 -40.26 3.62406 2.15 1 1 4 o 0.051 0.099 80.68 3.50896 0.00 1 1 -4 o 1.131 2.186 35.88 3.50896 0.04 1 0 9 o 1.264 2.667 161.07 3.49319 0.05 1 0 -9 o 0.736 1.554 -86.55 3.49319 0.03 1 1 -5 o 5.541 4.726 -31.47 3.37592 0.19 1 1 5 o 1.125 0.960 113.81 3.37592 0.04 2 0 0 o 1.764 2.318 38.34 3.28238 0.06 2 0 1 o 3.689 4.486 131.28 3.26963 0.12 2 0 -1 o 0.088 0.107 21.63 3.26963 0.00 2 0 2 o 19.793 18.504 98.33 3.23225 0.63 2 0 -2 o 1.904 1.780 29.58 3.23225 0.06 1 1 6 o 31.400 29.345 -91.22 3.23217 1.00 1 1 -6 o 39.619 37.026 -20.31 3.23217 1.26 1 0 -10 o 4.014 3.749 -125.35 3.23201 0.13 1 0 10 o 4.659 4.351 -12.36 3.23201 0.15 2 0 -3 o 1.478 1.359 -94.07 3.17271 0.05 2 0 3 o 5.520 5.073 -74.60 3.17271 0.17 2 0 4 o 2.007 2.035 -9.84 3.09462 0.06 2 0 -4 o 945.587 958.689 140.29 3.09462 27.71 0 0 12 o 1244.008 1260.632 -49.01 3.09434 12.15 1 1 7 o 1.193 1.188 -54.59 3.08386 0.03 1 1 -7 o 7.527 7.501 140.09 3.08386 0.22 2 0 5 o 1.096 2.036 29.08 3.00221 0.03 2 0 -5 o 1.645 3.055 147.68 3.00221 0.05 1 0 -11 o 0.248 0.462 -68.74 3.00202 0.01 1 0 11 o 0.341 0.636 100.89 3.00202 0.01 1 1 8 o 0.029 0.306 158.63 2.93573 0.00 1 1 -8 o 0.288 3.046 80.67 2.93573 0.01 2 0 -6 o 0.000 0.191 -3.99 2.89976 0.00 2 0 6 o 0.000 0.673 50.78 2.89976 0.00 1 0 12 o 1.589 2.112 58.01 2.79899 0.04 1 0 -12 o 0.190 0.252 -98.93 2.79899 0.00 2 0 -7 o 1.959 2.378 0.71 2.79122 0.05 2 0 7 o 3.074 3.732 124.02 2.79122 0.07 1 1 9 o 19.811 24.034 -110.19 2.79117 0.48 1 1 -9 o 11.304 13.714 162.57 2.79117 0.27 2 0 8 o 17.467 31.353 -120.35 2.67996 0.39 2 0 -8 o 0.787 1.412 56.11 2.67996 0.02 1 1 10 o 0.079 0.747 25.95 2.65242 0.00 1 1 -10 o 0.076 0.714 -24.57 2.65242 0.00 1 0 -13 o 0.096 1.716 81.00 2.61914 0.00 1 0 13 o 0.175 3.134 104.28 2.61914 0.00 2 0 9 o 0.172 3.975 -98.86 2.56864 0.00 2 0 -9 o 0.053 1.236 7.35 2.56864 0.00 1 1 11 o 2.973 4.633 68.86 2.52080 0.06 1 1 -11 o 0.207 0.322 70.54 2.52080 0.00 2 1 0 o 3.304 3.199 -60.82 2.48124 0.06 3 -1 0 o 2.930 2.837 92.62 2.48124 0.06 3 -1 1 o 8.001 7.934 -45.91 2.47572 0.15 2 1 1 o 1.389 1.378 35.19 2.47572 0.03 2 1 -1 o 1.535 1.522 175.04 2.47572 0.03 3 -1 -1 o 0.567 0.563 -46.97 2.47572 0.01 0 0 15 o 0.704 0.699 96.50 2.47547 0.00 3 -1 2 o 1.106 1.122 -6.81 2.45938 0.02 2 1 2 o 3.146 3.194 -81.49 2.45938 0.06 3 -1 -2 o 289.542 293.913 130.32 2.45938 5.47 2 1 -2 o 244.157 247.843 12.42 2.45938 4.62 2 0 -10 o 293.307 297.740 -16.06 2.45927 5.55 2 0 10 o 0.574 0.583 -52.64 2.45927 0.01 1 0 14 o 0.239 0.242 -33.97 2.45917 0.00 1 0 -14 o 355.682 361.067 -53.75 2.45917 6.72 3 -1 3 o 1.032 1.257 122.32 2.43284 0.02 2 1 -3 o 0.016 0.019 -48.15 2.43284 0.00 3 -1 -3 o 2.843 3.462 150.49 2.43284 0.05 2 1 3 o 1.114 1.356 12.40 2.43284 0.02 2 1 4 o 6.182 6.931 161.67 2.39709 0.11 3 -1 4 o 1.856 2.080 -137.20 2.39709 0.03 2 1 -4 o 0.574 0.644 -53.28 2.39709 0.01 3 -1 -4 o 1.499 1.681 33.07 2.39709 0.03 1 1 12 o 2.804 3.141 2.80 2.39696 0.05 1 1 -12 o 5.009 5.611 -116.15 2.39696 0.09 2 1 -5 o 1.360 2.087 -177.35 2.35337 0.02 2 1 5 o 1.561 2.396 -157.14 2.35337 0.03 3 -1 -5 o 6.567 10.079 91.71 2.35337 0.11 3 -1 5 o 1.817 2.789 -50.53 2.35337 0.03 2 0 11 o 3.646 5.598 -59.63 2.35327 0.06 2 0 -11 o 1.045 1.604 -109.44 2.35327 0.02 1 0 15 o 3.495 2.825 -154.80 2.31627 0.06 1 0 -15 o 5.455 4.410 -26.04 2.31627 0.09 2 1 6 o 2.396 2.499 -166.71 2.30304 0.04 3 -1 -6 o 0.228 0.238 93.22 2.30304 0.00 3 -1 6 o 3.202 3.339 -2.98 2.30304 0.05 2 1 -6 o 2.528 2.636 -45.93 2.30304 0.04 1 1 -13 o 0.996 1.501 174.82 2.28109 0.02 1 1 13 o 3.178 4.791 -71.56 2.28109 0.05 2 0 -12 o 1.637 1.870 104.88 2.25157 0.03 2 0 12 o 1.020 1.165 -5.18 2.25157 0.02 2 1 -7 o 2.915 3.276 -163.23 2.24752 0.05 3 -1 -7 o 0.039 0.044 -97.74 2.24752 0.00 2 1 7 o 13.001 14.612 158.00 2.24752 0.21 3 -1 7 o 32.516 36.544 111.13 2.24752 0.52 3 0 0 o 74.359 75.412 166.92 2.18825 1.13 2 1 -8 o 144.180 146.278 19.67 2.18820 2.19 3 -1 -8 o 87.292 88.562 150.62 2.18820 1.33 3 -1 8 o 0.780 0.792 -90.75 2.18820 0.01 2 1 8 o 1.481 1.503 -137.87 2.18820 0.02 1 0 -16 o 1.985 2.017 130.54 2.18805 0.03 1 0 16 o 109.109 110.822 -0.33 2.18805 1.66 3 0 -1 o 2.737 2.846 22.45 2.18446 0.04 3 0 1 o 3.544 3.686 -155.96 2.18446 0.05 3 0 2 o 1.561 1.672 -75.41 2.17321 0.02 3 0 -2 o 0.998 1.069 -47.47 2.17321 0.01 1 1 -14 o 1.275 1.366 124.09 2.17306 0.02 1 1 14 o 1.517 1.625 -21.72 2.17306 0.02 3 0 3 o 1.897 1.997 -129.39 2.15483 0.03 3 0 -3 o 6.780 7.136 7.61 2.15483 0.10 2 0 -13 o 3.892 4.101 -168.18 2.15472 0.06 2 0 13 o 4.998 5.266 52.40 2.15472 0.07 3 0 -4 o 1.258 1.876 -57.90 2.12988 0.02 3 0 4 o 2.569 3.831 -83.62 2.12988 0.04 2 1 -9 o 2.406 3.029 96.97 2.12634 0.03 2 1 9 o 5.572 7.013 13.16 2.12634 0.08 3 -1 -9 o 0.576 0.725 -115.42 2.12634 0.01 3 -1 9 o 0.111 0.139 167.56 2.12634 0.00 3 0 -5 o 3.630 2.684 177.25 2.09903 0.05 3 0 5 o 4.246 3.139 30.01 2.09903 0.06 1 1 15 o 5.401 4.698 25.55 2.07257 0.07 1 1 -15 o 7.643 6.648 -18.08 2.07257 0.11 1 0 17 o 7.724 6.725 -100.61 2.07253 0.11 1 0 -17 o 8.246 7.179 131.28 2.07253 0.11 3 0 -6 o 817.486 814.107 -152.58 2.06308 11.16 3 0 6 o 48.543 48.342 -13.33 2.06308 0.66 3 -1 10 o 87.953 87.620 79.94 2.06304 1.20 3 -1 -10 o 1.114 1.110 84.53 2.06304 0.02 2 1 -10 o 0.383 0.382 4.05 2.06304 0.01 2 1 10 o 114.344 113.911 -39.39 2.06304 1.56 2 0 14 o 168.411 167.859 -93.73 2.06298 2.30 2 0 -14 o 0.086 0.086 100.78 2.06298 0.00 0 0 18 o 670.585 668.843 -95.06 2.06289 3.05 3 0 7 o 3.332 3.519 -166.48 2.02289 0.04 3 0 -7 o 1.997 2.109 73.14 2.02289 0.03 3 -1 -11 o 16.165 17.330 -31.45 1.99926 0.21 2 1 11 o 3.264 3.499 103.73 1.99926 0.04 3 -1 11 o 0.666 0.714 -150.46 1.99926 0.01 2 1 -11 o 30.007 32.169 19.10 1.99926 0.39 3 0 8 o 1.903 2.859 -135.26 1.97931 0.02 3 0 -8 o 0.361 0.543 -57.83 1.97931 0.00 1 1 -16 o 7.049 10.586 107.59 1.97920 0.09 1 1 16 o 0.550 0.826 174.72 1.97920 0.01 2 0 -15 o 0.299 0.432 -39.97 1.97641 0.00 2 0 15 o 3.812 5.510 -121.98 1.97641 0.05 1 0 18 o 0.156 0.157 -148.86 1.96801 0.00 1 0 -18 o 3.596 3.602 176.50 1.96801 0.05 2 1 -12 o 0.860 0.734 -141.24 1.93576 0.01 3 -1 -12 o 8.237 7.028 89.50 1.93576 0.10 2 1 12 o 11.543 9.850 -129.50 1.93576 0.14 3 -1 12 o 1.675 1.430 61.94 1.93576 0.02 3 0 -9 o 2.805 2.387 3.82 1.93317 0.03 3 0 9 o 1.174 0.999 165.77 1.93317 0.01 2 2 0 o 3069.090 2993.915 -120.95 1.89508 35.93 2 0 -16 o 2878.301 2812.158 -167.18 1.89495 33.69 2 0 16 o 5.423 5.298 -70.57 1.89495 0.06 2 2 1 o 4.923 4.935 83.11 1.89262 0.06 2 2 -1 o 1.527 1.531 -131.77 1.89262 0.02 1 1 -17 o 2.000 2.008 61.20 1.89247 0.02 1 1 17 o 2.604 2.614 96.49 1.89247 0.03 2 2 -2 o 1.900 1.998 -175.30 1.88529 0.02 2 2 2 o 0.210 0.221 -168.70 1.88529 0.00 3 0 -10 o 2.058 2.163 -49.52 1.88524 0.02 3 0 10 o 0.627 0.659 -110.84 1.88524 0.01 2 2 -3 o 1.482 1.391 -133.58 1.87325 0.02 2 2 3 o 10.339 9.701 -140.88 1.87325 0.12 3 -1 -13 o 8.115 7.613 63.16 1.87317 0.09 2 1 -13 o 1.325 1.243 -138.46 1.87317 0.02 3 -1 13 o 71.597 67.167 -113.93 1.87317 0.82 2 1 13 o 32.873 30.839 -42.84 1.87317 0.38 1 0 -19 o 6.507 6.103 -167.61 1.87308 0.07 1 0 19 o 6.148 5.766 102.39 1.87308 0.07 2 2 4 o 7.918 6.452 -175.07 1.85679 0.09 2 2 -4 o 3.655 2.978 143.56 1.85679 0.04 2 2 -5 o 8.460 8.464 104.13 1.83624 0.09 2 2 5 o 0.547 0.547 171.29 1.83624 0.01 3 0 -11 o 14.854 14.867 -93.98 1.83619 0.16 3 0 11 o 0.369 0.369 52.59 1.83619 0.00 4 -1 0 o 2.669 2.540 -144.27 1.82074 0.03 3 1 0 o 2.895 2.756 170.56 1.82074 0.03 4 -1 -1 o 74.806 71.014 160.57 1.81855 0.81 4 -1 1 o 10.242 9.723 25.55 1.81855 0.11 3 1 1 o 9.010 8.554 -88.70 1.81855 0.10 3 1 -1 o 98.631 93.631 -115.26 1.81855 1.07 2 0 -17 o 0.593 0.563 176.43 1.81842 0.01 2 0 17 o 17.114 16.237 -28.70 1.81842 0.19 4 -1 2 o 7.519 6.752 -89.28 1.81204 0.08 3 1 2 o 6.853 6.154 -135.01 1.81204 0.07 3 1 -2 o 3.798 3.411 130.29 1.81204 0.04 4 -1 -2 o 8.383 7.529 -58.22 1.81204 0.09 2 2 -6 o 3.033 2.724 -92.27 1.81203 0.03 2 2 6 o 6.165 5.537 -160.01 1.81203 0.07 2 1 14 o 6.367 5.716 -143.79 1.81196 0.07 3 -1 -14 o 20.683 18.567 -140.12 1.81196 0.22 2 1 -14 o 0.173 0.156 -125.84 1.81196 0.00 3 -1 14 o 0.477 0.428 -141.38 1.81196 0.01 1 1 18 o 13.336 11.968 -120.21 1.81190 0.14 1 1 -18 o 1.498 1.344 5.59 1.81190 0.02 4 -1 -3 o 4.204 4.191 -149.91 1.80135 0.04 4 -1 3 o 3.757 3.745 166.52 1.80135 0.04 3 1 -3 o 11.060 11.027 88.42 1.80135 0.12 3 1 3 o 8.400 8.375 77.40 1.80135 0.09 3 1 -4 o 17.880 15.534 97.19 1.78669 0.19 4 -1 -4 o 20.093 17.457 -83.14 1.78669 0.21 4 -1 4 o 1.894 1.646 -67.43 1.78669 0.02 3 1 4 o 3.004 2.610 159.22 1.78669 0.03 3 0 12 o 7.029 6.104 4.78 1.78664 0.07 3 0 -12 o 50.946 44.242 99.83 1.78664 0.54 1 0 -20 o 29.592 25.674 -145.68 1.78653 0.31 1 0 20 o 18.208 15.797 132.14 1.78653 0.19 2 2 -7 o 3.049 2.589 -44.33 1.78462 0.03 2 2 7 o 6.266 5.321 45.25 1.78462 0.07 4 -1 5 o 56.579 45.275 -28.88 1.76836 0.59 3 1 -5 o 5.113 4.091 -114.34 1.76836 0.05 3 1 5 o 23.378 18.707 9.65 1.76836 0.24 4 -1 -5 o 28.503 22.808 49.55 1.76836 0.30 0 0 21 o 27.433 21.967 -79.83 1.76819 0.09 2 2 8 o 1.503 1.739 28.78 1.75448 0.02 2 2 -8 o 5.688 6.580 -114.61 1.75448 0.06 2 1 15 o 0.063 0.078 -10.91 1.75246 0.00 2 1 -15 o 1.033 1.277 -111.12 1.75246 0.01 3 -1 15 o 7.301 9.023 33.59 1.75246 0.07 3 -1 -15 o 7.944 9.818 -163.03 1.75246 0.08 3 1 -6 o 2.413 2.713 -103.31 1.74671 0.02 4 -1 -6 o 0.156 0.175 -54.44 1.74671 0.00 4 -1 6 o 3.198 3.595 -42.17 1.74671 0.03 3 1 6 o 4.521 5.083 161.91 1.74671 0.05 2 0 18 o 0.729 0.816 -5.82 1.74660 0.01 2 0 -18 o 0.398 0.446 43.93 1.74660 0.00 3 0 -13 o 7.621 6.698 110.31 1.73708 0.08 3 0 13 o 1.886 1.657 86.70 1.73708 0.02 1 1 -19 o 11.616 10.194 -160.88 1.73700 0.12 1 1 19 o 1.166 1.023 38.13 1.73700 0.01 3 1 -7 o 106.003 106.376 79.63 1.72212 1.05 4 -1 -7 o 143.847 144.353 34.97 1.72212 1.42 3 1 7 o 5.665 5.685 -138.57 1.72212 0.06 4 -1 7 o 6.157 6.179 -10.18 1.72212 0.06 2 2 -9 o 9.106 9.138 -50.83 1.72210 0.09 2 2 9 o 19.395 19.464 -149.70 1.72210 0.19 1 0 21 o 11.537 9.371 126.62 1.70735 0.11 1 0 -21 o 17.149 13.929 -69.79 1.70735 0.17 3 1 -8 o 7.853 7.250 173.13 1.69499 0.08 3 1 8 o 182.558 168.544 9.88 1.69499 1.76 4 -1 -8 o 1.132 1.046 -118.51 1.69499 0.01 4 -1 8 o 197.700 182.523 153.78 1.69499 1.90 3 -1 16 o 205.236 189.529 29.24 1.69492 1.98 2 1 -16 o 3.919 3.619 15.71 1.69492 0.04 3 -1 -16 o 2.046 1.889 105.31 1.69492 0.02 2 1 16 o 165.049 152.418 -86.00 1.69492 1.59 2 2 10 o 1.845 1.623 -134.08 1.68796 0.02 2 2 -10 o 2.555 2.247 109.12 1.68796 0.02 3 0 14 o 1.598 1.404 -149.86 1.68792 0.02 3 0 -14 o 6.857 6.025 3.92 1.68792 0.07 2 0 -19 o 21.612 13.424 62.48 1.67922 0.20 2 0 19 o 6.967 4.327 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