#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4313208.hkl $ #------------------------------------------------------------------------------ # # 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_4313208 loop_ _publ_author_name 'Patrick M. Woodward' 'Pavel Karen' _publ_section_title ; Mixed Valence in YBaFe2O5 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1121 _journal_page_last 1129 _journal_volume 42 _journal_year 2003 _pd_block_id |POWSET_01|| #_pd_meas_datetime_initiated ? #_pd_meas_info_author_name ? #_pd_meas_info_author_email ? #_pd_meas_info_author_address ? #_pd_meas_info_author_telephone ? #_diffrn_ambient_temperature ? #_diffrn_ambient_environment ? #_diffrn_ambient_pressure ? #_diffrn_radiation_source ? #_diffrn_radiation_detector ? loop_ _pd_phase_id _pd_phase_block_id 1 |PHASE_1|| 2 |PHASE_2|| 3 |PHASE_3|| 4 |PHASE_4|| _pd_instr_radiation_probe neutron _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 2.0783 #_diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0687 _pd_proc_ls_prof_wR_factor 0.0907 _pd_proc_ls_prof_wR_expected 0.0663 _pd_proc_info_datetime "Sep 03 13:27:32 2002" _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 134.95 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 3.0927 _pd_proc_2theta_range_max 135.0427 _pd_proc_2theta_range_inc 0.05 loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_calc_bkg _pd_calc_intensity_total 170(19) 0.0 127.6 ? 159(18) 0.0 127.4 ? 157(18) 0.0 127.2 ? 149(17) 0.0 126.9 ? 157(18) 0.0 126.7 ? 127(16) 0.0 126.5 ? 143(17) 0.0 126.2 ? 154(18) 0.0 126.0 ? 127(16) 0.0 125.8 ? 130(16) 0.0 125.5 ? 141(17) 0.0 125.3 ? 159(18) 0.0 125.1 ? 143(17) 0.0 124.9 ? 141(17) 0.0 124.6 ? 130(16) 0.0 124.4 ? 108(14) 0.0 124.2 ? 146(17) 0.0 124.0 ? 122(15) 0.0 123.7 ? 132(16) 0.0 123.5 ? 168(19) 0.0 123.3 ? 130(16) 0.0 123.1 ? 127(16) 0.0 122.9 ? 132(16) 0.0 122.6 ? 130(16) 0.0 122.4 ? 141(17) 0.0 122.2 ? 127(16) 0.0 122.0 ? 146(17) 0.0 121.8 ? 127(16) 0.0 121.6 ? 127(16) 0.0 121.3 ? 119(15) 0.0 121.1 ? 135(16) 0.0 120.9 ? 135(16) 0.0 120.7 ? 119(15) 0.0 120.5 ? 116(15) 0.0 120.3 ? 146(17) 0.0 120.1 ? 122(15) 0.0 119.9 ? 162(18) 0.0 119.7 ? 149(17) 0.0 119.4 ? 114(14) 0.0 119.2 ? 168(19) 0.0 119.0 ? 151(17) 0.0 118.8 ? 157(18) 0.0 118.6 ? 138(16) 0.0 118.4 ? 124(15) 0.0 118.2 ? 124(15) 0.0 118.0 ? 138(16) 0.0 117.8 ? 149(17) 0.0 117.6 ? 162(18) 0.0 117.4 ? 132(16) 0.0 117.2 ? 135(16) 0.0 117.0 ? 127(16) 0.0 116.8 ? 149(17) 0.0 116.6 ? 135(16) 0.0 116.4 ? 122(15) 0.0 116.2 ? 124(15) 0.0 116.0 ? 103(13) 0.0 115.8 ? 111(14) 0.0 115.6 ? 124(15) 0.0 115.4 ? 111(14) 0.0 115.2 ? 114(14) 0.0 115.0 ? 119(15) 0.0 114.8 ? 122(15) 0.0 114.6 ? 116(15) 0.0 114.5 ? 114(14) 0.0 114.3 ? 122(15) 0.0 114.1 ? 108(14) 0.0 113.9 ? 130(16) 0.0 113.7 ? 119(15) 0.0 113.5 ? 146(17) 0.0 113.3 ? 132(16) 0.0 113.1 ? 119(15) 0.0 112.9 ? 95(12) 0.0 112.8 ? 116(15) 0.0 112.6 ? 89(12) 0.0 112.4 ? 95(12) 0.0 112.2 ? 119(15) 0.0 112.0 ? 135(16) 0.0 111.8 ? 124(15) 0.0 111.7 ? 122(15) 0.0 111.5 ? 119(15) 0.0 111.3 ? 122(15) 0.0 111.1 ? 105(13) 0.0 110.9 ? 100(13) 0.0 110.8 ? 116(15) 0.0 110.6 ? 119(15) 0.0 110.4 ? 105(13) 0.0 110.2 ? 97(13) 0.0 110.1 ? 151(17) 0.0 109.9 ? 89(12) 0.0 109.7 ? 100(13) 0.0 109.5 ? 130(16) 0.0 109.4 ? 103(13) 0.0 109.2 ? 105(13) 0.0 109.0 ? 103(13) 0.0 108.8 ? 116(15) 0.0 108.7 ? 103(13) 0.0 108.5 ? 108(14) 0.0 108.3 ? 100(13) 0.0 108.2 ? 130(16) 0.0 108.0 ? 116(15) 0.0 107.8 ? 106(9) 0.0 107.7 ? 111(10) 0.0 107.5 ? 103(9) 0.0 107.3 ? 107(9) 0.0 107.2 ? 117(10) 0.0 107.0 ? 116(10) 0.0 106.8 ? 113(10) 0.0 106.7 ? 97(9) 0.0 106.5 ? 104(9) 0.0 106.3 ? 104(9) 0.0 106.2 ? 114(10) 0.0 106.0 ? 110(10) 0.0 105.8 ? 107(9) 0.0 105.7 ? 95(9) 0.0 105.5 ? 107(9) 0.0 105.4 ? 115(10) 0.0 105.2 ? 106(9) 0.0 105.0 ? 105(9) 0.0 104.9 ? 103(9) 0.0 104.7 ? 93(8) 0.0 104.6 ? 108(9) 0.0 104.4 ? 99(9) 0.01235 104.3 104.3 119(10) 0.01000 104.1 104.1 103(9) 0.01235 104.0 104.0 99(9) 0.01235 103.8 103.8 90(8) 0.01563 103.6 103.7 109(10) 0.01000 103.5 103.5 97(9) 0.01235 103.3 103.3 101(9) 0.01235 103.2 103.2 106(9) 0.01235 103.0 103.0 110(10) 0.01000 102.9 102.9 107(9) 0.01235 102.7 102.7 102(9) 0.01235 102.6 102.6 109(10) 0.01000 102.4 102.4 98(9) 0.01235 102.3 102.3 98(9) 0.01235 102.1 102.1 100(9) 0.01235 102.0 102.0 92(8) 0.01563 101.9 101.9 82(8) 0.01563 101.7 101.7 98(9) 0.01235 101.6 101.6 87(8) 0.01563 101.4 101.4 95(9) 0.01235 101.3 101.3 93(8) 0.01563 101.1 101.1 110(10) 0.01000 101.0 101.0 85(8) 0.01563 100.8 100.8 96(9) 0.01235 100.7 100.7 110(10) 0.01000 100.6 100.6 118(10) 0.01000 100.4 100.4 99(9) 0.01235 100.3 100.3 87(8) 0.01563 100.1 100.1 87(8) 0.01563 100.0 100.0 83(8) 0.01563 99.9 99.9 89(8) 0.01563 99.7 99.7 77(7) 0.02041 99.6 99.6 93(8) 0.01563 99.4 99.4 73(7) 0.02041 99.3 99.3 100(9) 0.01235 99.2 99.2 89(8) 0.01563 99.0 99.0 105(9) 0.01235 98.9 98.9 97(9) 0.01235 98.8 98.8 103(9) 0.01235 98.6 98.6 90(8) 0.01563 98.5 98.5 99(9) 0.01235 98.4 98.4 93(8) 0.01563 98.2 98.2 91(8) 0.01563 98.1 98.1 95(9) 0.01235 98.0 98.0 92(12) 0.00694 97.8 97.8 91(11) 0.00826 97.7 97.7 93(12) 0.00694 97.6 97.6 89(11) 0.00826 97.4 97.4 100(12) 0.00694 97.3 97.3 97(12) 0.00694 97.2 97.2 109(13) 0.00592 97.1 97.1 84(11) 0.00826 96.9 96.9 87(11) 0.00826 96.8 96.8 109(13) 0.00592 96.7 96.7 94(12) 0.00694 96.6 96.6 77(10) 0.01000 96.4 96.4 81(10) 0.01000 96.3 96.3 106(13) 0.00592 96.2 96.2 106(13) 0.00592 96.1 96.1 94(12) 0.00694 95.9 95.9 104(13) 0.00592 95.8 95.8 91(11) 0.00826 95.7 95.7 95(12) 0.00694 95.6 95.6 96(12) 0.00694 95.4 95.4 107(13) 0.00592 95.3 95.3 105(13) 0.00592 95.2 95.2 96(12) 0.00694 95.1 95.1 89(11) 0.00826 95.0 95.0 94(12) 0.00694 94.8 94.8 88(11) 0.00826 94.7 94.7 83(11) 0.00826 94.6 94.6 103(13) 0.00592 94.5 94.5 96(12) 0.00694 94.4 94.4 98(12) 0.00694 94.2 94.2 98(12) 0.00694 94.1 94.1 86(11) 0.00826 94.0 94.0 98(12) 0.00694 93.9 93.9 90(11) 0.00826 93.8 93.8 92(9) 0.01235 93.7 93.8 95(9) 0.01235 93.6 93.7 97(9) 0.01235 93.4 93.6 104(10) 0.01000 93.3 93.5 108(10) 0.01000 93.2 93.4 103(9) 0.01235 93.1 93.3 94(9) 0.01235 93.0 93.2 94(9) 0.01235 92.9 93.1 87(8) 0.01563 92.8 93.0 117(10) 0.01000 92.7 92.9 95(9) 0.01235 92.5 92.8 89(8) 0.01563 92.4 92.7 91(9) 0.01235 92.3 92.6 103(9) 0.01235 92.2 92.5 99(9) 0.01235 92.1 92.4 88(8) 0.01563 92.0 92.4 97(9) 0.01235 91.9 92.3 98(9) 0.01235 91.8 92.2 96(9) 0.01235 91.7 92.1 96(9) 0.01235 91.6 92.0 104(10) 0.01000 91.5 91.9 95(9) 0.01235 91.4 91.9 104(10) 0.01000 91.3 91.8 107(10) 0.01000 91.2 91.7 99(9) 0.01235 91.1 91.6 94(9) 0.01235 91.0 91.6 97(9) 0.01235 90.8 91.5 96(9) 0.01235 90.7 91.5 97(9) 0.01235 90.6 91.4 104(10) 0.01000 90.5 91.4 93(9) 0.01235 90.4 91.4 112(10) 0.01000 90.3 91.4 94(9) 0.01235 90.2 91.4 103(9) 0.01235 90.1 91.4 117(10) 0.01000 90.0 91.4 111(10) 0.01000 89.9 91.5 103(10) 0.01000 89.8 91.6 90(9) 0.01235 89.7 91.7 83(8) 0.01563 89.6 91.9 86(8) 0.01563 89.5 92.1 91(9) 0.01235 89.4 92.5 90(8) 0.01563 89.4 93.1 85(8) 0.01563 89.3 94.1 92(9) 0.01235 89.2 95.8 94(9) 0.01235 89.1 98.7 94(9) 0.01235 89.0 103.6 111(10) 0.01000 88.9 110.9 112(10) 0.01000 88.8 121.2 121(11) 0.00826 88.7 135.2 140(12) 0.00694 88.6 154.1 167(13) 0.00592 88.5 179.8 191(14) 0.00510 88.4 213.6 223(16) 0.00391 88.3 253.1 275(18) 0.003086 88.2 289.4 313(19) 0.002770 88.1 306.8 316(19) 0.002770 88.0 291.1 286(18) 0.003086 88.0 245.3 199(15) 0.00444 87.9 191.1 152(12) 0.00694 87.8 147.2 102(9) 0.01235 87.7 119.3 87(8) 0.01563 87.6 104.6 94(9) 0.01235 87.5 97.8 93(9) 0.01235 87.4 94.6 97(9) 0.01235 87.3 92.9 94(9) 0.01235 87.2 91.8 106(10) 0.01000 87.2 90.9 90(13) 0.00592 87.1 90.3 68(7) 0.02041 87.0 89.7 88(9) 0.01235 86.9 89.3 106(10) 0.01000 86.8 88.9 105(10) 0.01000 86.7 88.6 90(9) 0.01235 86.6 88.3 82(8) 0.01563 86.6 88.0 94(9) 0.01235 86.5 87.8 95(9) 0.01235 86.4 87.6 105(10) 0.01000 86.3 87.4 80(8) 0.01563 86.2 87.2 90(9) 0.01235 86.1 87.0 89(9) 0.01235 86.1 86.9 90(9) 0.01235 86.0 86.7 99(10) 0.01000 85.9 86.6 87(9) 0.01235 85.8 86.5 91(9) 0.01235 85.7 86.3 91(9) 0.01235 85.6 86.2 84(9) 0.01235 85.6 86.1 96(9) 0.01235 85.5 86.0 97(10) 0.01000 85.4 85.9 93(9) 0.01235 85.3 85.8 98(10) 0.01000 85.3 85.7 70(7) 0.02041 85.2 85.6 84(9) 0.01235 85.1 85.5 84(9) 0.01235 85.0 85.4 88(9) 0.01235 84.9 85.3 81(8) 0.01563 84.9 85.2 85(9) 0.01235 84.8 85.1 99(10) 0.01000 84.7 85.0 95(9) 0.01235 84.6 84.9 84(9) 0.01235 84.6 84.8 75(8) 0.01563 84.5 84.7 93(9) 0.01235 84.4 84.4 100(10) 0.01000 84.3 84.3 84(9) 0.01235 84.3 84.3 70(8) 0.01563 84.2 84.2 88(9) 0.01235 84.1 84.1 99(10) 0.01000 84.0 84.0 83(9) 0.01235 84.0 84.0 85(9) 0.01235 83.9 83.9 82(8) 0.01563 83.8 83.8 81(8) 0.01563 83.8 83.8 84(9) 0.01235 83.7 83.7 83(9) 0.01235 83.6 83.6 92(9) 0.01235 83.5 83.5 88(9) 0.01235 83.5 83.5 94(9) 0.01235 83.4 83.4 94(9) 0.01235 83.3 83.3 91(9) 0.01235 83.3 83.3 79(8) 0.01563 83.2 83.2 95(9) 0.01235 83.1 83.1 83(9) 0.01235 83.1 83.1 82(8) 0.01563 83.0 83.0 78(8) 0.01563 82.9 82.9 80(8) 0.01563 82.9 82.9 93(9) 0.01235 82.8 82.8 86(9) 0.01235 82.7 82.7 94(9) 0.01235 82.7 82.7 84(9) 0.01235 82.6 82.6 85(9) 0.01235 82.5 82.5 98(10) 0.01000 82.5 82.5 91(9) 0.01235 82.4 82.4 69(7) 0.02041 82.3 82.3 82(8) 0.01563 82.3 82.3 80(8) 0.01563 82.2 82.2 85(9) 0.01235 82.1 82.1 99(10) 0.01000 82.1 82.1 86(9) 0.01235 82.0 82.0 99(10) 0.01000 81.9 82.0 100(10) 0.01000 81.9 81.9 82(8) 0.01563 81.8 81.8 78(8) 0.01563 81.8 81.8 92(9) 0.01235 81.7 81.7 74(8) 0.01563 81.6 81.6 82(8) 0.01563 81.6 81.6 99(10) 0.01000 81.5 81.5 97(10) 0.01000 81.5 81.5 92(9) 0.01235 81.4 81.4 82(8) 0.01563 81.3 81.3 80(8) 0.01563 81.3 81.3 82(8) 0.01563 81.2 81.2 72(7) 0.02041 81.2 81.2 95(9) 0.01235 81.1 81.1 95(9) 0.01235 81.0 81.1 87(9) 0.01235 81.0 81.0 90(9) 0.01235 80.9 81.0 88(9) 0.01235 80.9 80.9 89(9) 0.01235 80.8 80.8 92(9) 0.01235 80.8 80.8 82(9) 0.01235 80.7 80.7 90(9) 0.01235 80.6 80.7 74(8) 0.01563 80.6 80.6 78(8) 0.01563 80.5 80.6 87(9) 0.01235 80.5 80.5 87(9) 0.01235 80.4 80.5 80(8) 0.01563 80.4 80.5 87(9) 0.01235 80.3 80.4 88(9) 0.01235 80.3 80.4 84(9) 0.01235 80.2 80.4 83(8) 0.01563 80.1 80.5 90(9) 0.01235 80.1 80.6 73(8) 0.01563 80.0 80.9 88(9) 0.01235 80.0 81.3 87(9) 0.01235 79.9 82.0 93(9) 0.01235 79.9 83.0 99(9) 0.01235 79.8 84.2 104(10) 0.01000 79.8 85.2 91(9) 0.01235 79.7 85.5 72(7) 0.02041 79.7 84.8 81(8) 0.01563 79.6 83.4 80(8) 0.01563 79.6 82.0 97(9) 0.01235 79.5 81.1 98(9) 0.01235 79.5 80.7 80(8) 0.01563 79.4 80.6 87(9) 0.01235 79.4 80.7 75(8) 0.01563 79.3 80.7 89(9) 0.01235 79.3 80.6 94(9) 0.01235 79.2 80.3 97(9) 0.01235 79.2 79.9 78(8) 0.01563 79.1 79.6 78(8) 0.01563 79.1 79.3 74(8) 0.01563 79.0 79.2 86(9) 0.01235 79.0 79.1 77(8) 0.01563 78.9 79.0 74(8) 0.01563 78.9 79.0 92(9) 0.01235 78.9 78.9 90(9) 0.01235 78.8 78.9 86(9) 0.01235 78.8 78.8 92(9) 0.01235 78.7 78.8 96(9) 0.01235 78.7 78.7 102(10) 0.01000 78.6 78.6 108(10) 0.01000 78.6 78.6 113(10) 0.01000 78.5 78.5 108(10) 0.01000 78.5 78.5 95(9) 0.01235 78.4 78.5 98(9) 0.01235 78.4 78.4 92(9) 0.01235 78.4 78.4 79(8) 0.01563 78.3 78.3 72(8) 0.01563 78.3 78.3 83(8) 0.01563 78.2 78.2 76(8) 0.01563 78.2 78.2 74(8) 0.01563 78.1 78.1 78(8) 0.01563 78.1 78.1 70(7) 0.02041 78.1 78.1 80(8) 0.01563 78.0 78.0 86(8) 0.01563 78.0 78.0 98(9) 0.01235 77.9 77.9 76(8) 0.01563 77.9 77.9 86(9) 0.01235 77.8 77.9 84(8) 0.01563 77.8 77.8 81(8) 0.01563 77.8 77.8 82(8) 0.01563 77.7 77.7 70(7) 0.02041 77.7 77.7 74(8) 0.01563 77.6 77.6 79(8) 0.01563 77.6 77.6 81(8) 0.01563 77.6 77.6 79(8) 0.01563 77.5 77.5 71(7) 0.02041 77.5 77.5 64(7) 0.02041 77.5 77.5 67(7) 0.02041 77.4 77.4 84(8) 0.01563 77.4 77.4 76(8) 0.01563 77.3 77.3 80(8) 0.01563 77.3 77.3 74(8) 0.01563 77.3 77.3 71(7) 0.02041 77.2 77.2 81(8) 0.01563 77.2 77.2 79(8) 0.01563 77.2 77.1 83(8) 0.01563 77.1 77.1 80(8) 0.01563 77.1 77.1 74(8) 0.01563 77.0 77.0 85(9) 0.01235 77.0 77.0 93(9) 0.01235 77.0 77.0 80(8) 0.01563 76.9 76.9 88(9) 0.01235 76.9 76.9 88(9) 0.01235 76.9 76.9 79(8) 0.01563 76.8 76.8 77(8) 0.01563 76.8 76.8 70(7) 0.02041 76.8 76.8 79(8) 0.01563 76.7 76.7 84(8) 0.01563 76.7 76.7 79(8) 0.01563 76.7 76.7 82(8) 0.01563 76.6 76.6 85(8) 0.01563 76.6 76.6 87(9) 0.01235 76.6 76.6 90(9) 0.01235 76.5 76.5 95(9) 0.01235 76.5 76.5 91(9) 0.01235 76.5 76.5 87(9) 0.01235 76.4 76.4 81(8) 0.01563 76.4 76.4 90(9) 0.01235 76.4 76.4 81(8) 0.01563 76.3 76.3 84(8) 0.01563 76.3 76.3 78(8) 0.01563 76.3 76.3 79(8) 0.01563 76.2 86.5 88(9) 0.01235 76.2 88.0 78(8) 0.01563 76.2 89.8 74(8) 0.01563 76.1 92.1 77(8) 0.01563 76.1 95.1 77(8) 0.01563 76.1 99.2 85(9) 0.01235 76.1 105.3 93(9) 0.01235 76.0 115.7 119(11) 0.00826 76.0 135.1 147(12) 0.00694 76.0 173.2 208(14) 0.00510 75.9 245.4 336(19) 0.002770 75.9 371.9 504(23) 0.001890 75.9 568.1 738(29) 0.001189 75.9 824.9 1004(34) 0.000865 75.8 1085.0 1258(38) 0.000693 76. 1239. 1131(36) 0.000772 76. 1179. 970(33) 0.000918 75.7 920.6 691(28) 0.001276 75.7 613.7 396(21) 0.002268 75.7 373.3 246(16) 0.00391 75.7 228.7 154(12) 0.00694 75.6 157.5 132(11) 0.00826 75.6 126.1 95(9) 0.01235 75.6 111.6 88(9) 0.01235 75.5 103.6 89(9) 0.01235 75.5 98.3 78(8) 0.01563 75.5 94.4 73(8) 0.01563 75.5 91.4 81(8) 0.01563 75.4 89.1 78(8) 0.01563 75.4 75.4 80(8) 0.01563 75.4 75.4 73(8) 0.01563 75.4 75.4 84(8) 0.01563 75.3 75.3 81(8) 0.01563 75.3 75.5 80(8) 0.01563 75.3 75.5 82(8) 0.01563 75.3 75.5 87(9) 0.01235 75.2 75.5 77(8) 0.01563 75.2 75.5 91(9) 0.01235 75.2 75.4 77(8) 0.01563 75.2 75.4 65(7) 0.02041 75.1 75.4 76(8) 0.01563 75.1 75.4 72(8) 0.01563 75.1 75.4 79(8) 0.01563 75.1 75.4 70(7) 0.02041 75.1 75.4 69(7) 0.02041 75.0 75.4 75(8) 0.01563 75.0 75.4 72(8) 0.01563 75.0 75.4 73(8) 0.01563 75.0 75.4 80(8) 0.01563 74.9 75.4 74(8) 0.01563 74.9 75.4 74(8) 0.01563 74.9 75.4 72(8) 0.01563 74.9 75.4 72(8) 0.01563 74.9 75.5 90(9) 0.01235 74.8 75.5 83(8) 0.01563 74.8 75.5 90(9) 0.01235 74.8 75.6 84(8) 0.01563 74.8 75.8 74(8) 0.01563 74.7 75.8 82(8) 0.01563 74.7 75.9 72(8) 0.01563 74.7 76.0 79(8) 0.01563 74.7 76.1 81(8) 0.01563 74.7 76.3 78(8) 0.01563 74.6 76.4 83(8) 0.01563 74.6 76.6 76(8) 0.01563 74.6 76.9 85(8) 0.01563 74.6 77.2 71(8) 0.01563 74.6 77.6 79(8) 0.01563 74.5 78.0 78(8) 0.01563 74.5 78.7 79(8) 0.01563 74.5 79.9 84(8) 0.01563 74.5 81.3 92(9) 0.01235 74.5 83.8 79(8) 0.01563 74.5 88.7 91(9) 0.01235 74.4 98.7 105(10) 0.01000 74.4 117.7 126(11) 0.00826 74.4 150.0 163(13) 0.00592 74.4 196.0 209(15) 0.00444 74.4 247.0 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103.9 110(8) 0.01563 55.7 98.2 102(7) 0.02041 55.7 92.7 87(7) 0.02041 55.7 87.8 82(7) 0.02041 55.7 83.5 83(7) 0.02041 55.7 79.8 76(6) 0.02778 55.7 76.8 77(6) 0.02778 55.7 74.5 75(6) 0.02778 55.7 72.7 66(6) 0.02778 55.7 71.5 73(6) 0.02778 55.7 70.7 78(6) 0.02778 55.7 70.3 68(6) 0.02778 55.7 70.3 73(6) 0.02778 55.7 70.5 73(6) 0.02778 55.7 70.9 64(6) 0.02778 55.7 71.6 71(6) 0.02778 55.7 72.4 82(7) 0.02041 55.7 73.6 71(6) 0.02778 55.7 74.9 75(6) 0.02778 55.7 76.4 78(6) 0.02778 55.7 78.0 87(7) 0.02041 55.7 79.7 82(7) 0.02041 55.7 81.4 81(7) 0.02041 55.7 83.0 68(6) 0.02778 55.7 84.3 73(6) 0.02778 55.7 85.3 77(6) 0.02778 55.7 85.9 81(7) 0.02041 55.7 86.1 77(6) 0.02778 55.7 85.6 85(7) 0.02041 55.7 84.7 80(7) 0.02041 55.7 83.3 78(6) 0.02778 55.7 81.6 83(7) 0.02041 55.7 79.6 77(6) 0.02778 55.7 77.6 80(7) 0.02041 55.7 75.4 83(7) 0.02041 55.7 73.3 72(6) 0.02778 55.7 71.3 64(6) 0.02778 55.7 69.5 70(6) 0.02778 55.7 67.8 64(6) 0.02778 55.7 66.3 68(6) 0.02778 55.7 65.0 70(6) 0.02778 55.7 63.9 58(6) 0.02778 55.8 62.9 76(6) 0.02778 55.8 62.0 69(6) 0.02778 55.8 61.3 55(5) 0.0400 55.8 60.9 67(6) 0.02778 55.8 60.5 57(6) 0.02778 55.8 60.3 66(6) 0.02778 55.8 60.3 63(6) 0.02778 55.8 60.3 62(6) 0.02778 55.8 60.6 73(6) 0.02778 55.8 61.2 69(6) 0.02778 55.8 62.0 70(6) 0.02778 55.8 63.0 69(6) 0.02778 55.8 64.4 76(6) 0.02778 55.8 66.0 72(6) 0.02778 55.8 68.0 66(6) 0.02778 55.8 70.2 87(7) 0.02041 55.8 72.8 69(6) 0.02778 55.8 75.5 85(7) 0.02041 55.8 78.4 83(7) 0.02041 55.8 81.3 80(7) 0.02041 55.8 84.1 89(7) 0.02041 55.8 86.6 87(7) 0.02041 55.8 88.8 84(7) 0.02041 55.8 90.7 84(7) 0.02041 55.8 92.1 92(7) 0.02041 55.8 93.0 96(7) 0.02041 55.8 93.4 88(7) 0.02041 55.8 93.3 89(7) 0.02041 55.8 92.9 86(7) 0.02041 55.8 92.4 90(7) 0.02041 55.8 91.9 100(7) 0.02041 55.8 91.5 96(7) 0.02041 55.8 91.6 86(7) 0.02041 55.8 92.1 86(7) 0.02041 55.8 93.3 89(7) 0.02041 55.8 95.1 98(7) 0.02041 55.8 97.6 92(7) 0.02041 55.8 100.7 97(7) 0.02041 55.8 104.2 100(7) 0.02041 55.8 107.9 100(7) 0.02041 55.8 111.6 105(7) 0.02041 55.8 114.9 120(8) 0.01563 55.8 117.6 120(8) 0.01563 55.8 119.5 130(8) 0.01563 55.8 120.4 117(8) 0.01563 55.8 120.1 118(8) 0.01563 55.8 118.6 122(8) 0.01563 55.8 116.0 98(7) 0.02041 55.8 112.3 101(7) 0.02041 55.8 108.0 91(7) 0.02041 55.8 103.1 89(7) 0.02041 55.8 97.9 102(7) 0.02041 55.8 92.6 90(7) 0.02041 55.8 87.4 84(7) 0.02041 55.8 82.5 78(7) 0.02041 55.8 78.0 77(6) 0.02778 55.8 74.0 70(6) 0.02778 55.8 70.4 60(6) 0.02778 55.8 67.5 68(6) 0.02778 55.8 65.0 71(6) 0.02778 55.8 63.0 69(6) 0.02778 55.8 61.4 58(6) 0.02778 55.8 60.2 64(6) 0.02778 55.8 59.2 58(6) 0.02778 55.8 58.5 58(6) 0.02778 55.8 58.0 58(6) 0.02778 55.8 57.6 57(6) 0.02778 55.8 57.4 61(6) 0.02778 55.8 57.2 62(6) 0.02778 55.8 57.0 54(6) 0.02778 55.8 57.0 62(6) 0.02778 55.8 56.9 62(6) 0.02778 55.8 56.9 53(6) 0.02778 55.8 56.9 53(5) 0.0400 55.8 56.8 54(6) 0.02778 55.8 56.8 52(5) 0.0400 55.8 56.8 56(6) 0.02778 55.8 56.9 49(5) 0.0400 55.8 56.9 54(5) 0.0400 55.8 56.9 53(5) 0.0400 55.8 57.0 60(6) 0.02778 55.8 57.0 57(6) 0.02778 55.8 57.1 62(6) 0.02778 55.8 57.1 69(6) 0.02778 55.8 57.2 58(6) 0.02778 55.8 57.4 62(6) 0.02778 55.8 57.5 62(6) 0.02778 55.8 57.6 62(6) 0.02778 55.8 57.8 63(6) 0.02778 55.8 58.1 55(6) 0.02778 55.8 58.4 52(5) 0.0400 55.8 58.7 63(6) 0.02778 55.8 59.1 61(6) 0.02778 55.8 59.7 50(5) 0.0400 55.8 60.3 64(6) 0.02778 55.8 61.2 60(6) 0.02778 55.8 62.2 57(6) 0.02778 55.8 63.4 59(6) 0.02778 55.8 64.9 71(6) 0.02778 55.8 66.7 70(6) 0.02778 55.8 68.8 76(6) 0.02778 55.8 71.2 80(7) 0.02041 55.8 73.9 88(7) 0.02041 55.8 76.9 80(7) 0.02041 55.8 80.2 85(7) 0.02041 55.8 83.7 89(7) 0.02041 55.8 87.4 97(7) 0.02041 55.8 91.2 96(7) 0.02041 55.8 95.0 92(7) 0.02041 55.8 98.6 99(7) 0.02041 55.8 102.0 103(7) 0.02041 55.8 104.9 102(7) 0.02041 55.8 107.4 113(8) 0.01563 55.8 109.3 121(8) 0.01563 55.7 110.6 105(8) 0.01563 55.7 111.2 115(8) 0.01563 55.7 111.1 100(7) 0.02041 55.7 110.4 118(8) 0.01563 55.7 109.2 116(8) 0.01563 55.7 107.5 108(8) 0.01563 55.7 105.5 115(8) 0.01563 55.7 103.1 95(7) 0.02041 55.7 100.5 102(7) 0.02041 55.7 97.7 100(7) 0.02041 55.7 94.8 94(7) 0.02041 55.7 91.8 85(7) 0.02041 55.7 88.9 86(7) 0.02041 55.7 85.9 82(7) 0.02041 55.7 83.0 76(6) 0.02778 55.7 80.3 84(7) 0.02041 55.7 77.7 68(6) 0.02778 55.7 75.3 76(6) 0.02778 55.7 73.1 72(6) 0.02778 55.7 71.0 85(7) 0.02041 55.7 69.2 72(6) 0.02778 55.7 67.7 80(7) 0.02041 55.7 66.3 57(6) 0.02778 55.7 65.1 67(6) 0.02778 55.7 64.1 68(6) 0.02778 55.7 63.2 67(6) 0.02778 55.7 62.5 59(6) 0.02778 55.7 61.9 58(6) 0.02778 55.7 61.4 56(9) 0.01235 55.7 61.0 55(6) 0.02778 55.7 60.7 59(6) 0.02778 55.7 60.3 55(6) 0.02778 55.7 60.0 60(6) 0.02778 55.7 59.8 51(6) 0.02778 55.7 59.5 57(6) 0.02778 55.7 59.3 56(6) 0.02778 55.7 59.0 63(6) 0.02778 55.7 58.7 57(6) 0.02778 55.7 58.5 56(6) 0.02778 55.7 58.3 58(6) 0.02778 55.7 58.1 66(6) 0.02778 55.6 57.9 61(6) 0.02778 55.6 57.8 57(6) 0.02778 55.6 57.6 65(6) 0.02778 55.6 57.5 45(5) 0.0400 55.6 57.4 57(6) 0.02778 55.6 57.3 56(6) 0.02778 55.6 57.3 61(6) 0.02778 55.6 57.3 56(6) 0.02778 55.6 57.3 58(6) 0.02778 55.6 57.3 62(6) 0.02778 55.6 57.4 53(6) 0.02778 55.6 57.5 55(6) 0.02778 55.6 57.6 51(6) 0.02778 55.6 57.7 60(6) 0.02778 55.6 57.9 61(6) 0.02778 55.6 58.1 57(6) 0.02778 55.6 58.4 61(6) 0.02778 55.6 58.7 64(6) 0.02778 55.6 59.0 60(6) 0.02778 55.6 59.4 61(6) 0.02778 55.6 59.9 62(6) 0.02778 55.6 60.4 62(6) 0.02778 55.6 61.0 59(6) 0.02778 55.5 61.8 59(6) 0.02778 55.5 62.6 68(6) 0.02778 55.5 63.7 71(6) 0.02778 55.5 64.9 70(6) 0.02778 55.5 66.3 74(7) 0.02041 55.5 67.9 67(6) 0.02778 55.5 69.7 76(7) 0.02041 55.5 71.8 74(7) 0.02041 55.5 74.1 76(7) 0.02041 55.5 76.6 81(7) 0.02041 55.5 79.3 81(7) 0.02041 55.5 82.2 79(7) 0.02041 55.5 85.1 81(7) 0.02041 55.5 88.1 82(7) 0.02041 55.5 91.0 92(7) 0.02041 55.5 93.8 93(7) 0.02041 55.5 96.4 106(8) 0.01563 55.5 98.7 102(8) 0.01563 55.4 100.5 80(7) 0.02041 55.4 101.8 102(8) 0.01563 55.4 102.6 105(8) 0.01563 55.4 102.7 95(7) 0.02041 55.4 102.3 99(8) 0.01563 55.4 101.3 89(7) 0.02041 55.4 99.7 96(7) 0.02041 55.4 97.6 103(8) 0.01563 55.4 95.2 94(7) 0.02041 55.4 92.4 95(7) 0.02041 55.4 89.5 74(7) 0.02041 55.4 86.4 86(7) 0.02041 55.4 83.4 87(7) 0.02041 55.4 80.4 73(7) 0.02041 55.3 77.6 69(6) 0.02778 55.3 75.0 69(6) 0.02778 55.3 72.6 74(7) 0.02041 55.3 70.6 65(6) 0.02778 55.3 68.9 72(7) 0.02041 55.3 67.7 68(6) 0.02778 55.3 66.8 _pd_meas_number_of_points 2640 _pd_proc_number_of_points 2640 loop_ _pd_refln_index_h _pd_refln_index_k _pd_refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_calc _refln_F_squared_meas _refln_phase_calc _pd_refln_i100_meas 0 0 1 1 o 2.310 2.008 180.00 19.99 1 0 0 2 o 0.000 0.000 0.00 0.00 1 0 1 1 o 0.627 0.044 180.00 5.79 1 1 0 2 o 0.000 0.000 0.00 0.00 1 0 1 2 o 0.000 0.000 0.00 0.00 0 1 1 2 o 0.327 0.039 0.00 0.73 1 1 1 2 o 24.224 25.653 0.00 74.88 2 0 0 1 o 5.999 5.657 180.00 14.96 0 1 0 1 o 5.567 5.482 180.00 12.89 0 0 2 1 o 10.150 9.828 180.00 22.61 2 0 1 1 o 1.501 1.657 180.00 5.90 0 1 1 1 o 1.768 2.031 180.00 6.56 1 0 2 1 o 0.053 0.061 180.00 0.19 2 1 0 2 o 0.000 0.000 0.00 0.00 2 0 1 2 o 0.000 0.000 0.00 0.00 1 2 0 2 o 0.000 0.000 0.00 0.00 0 2 1 2 o 0.000 0.000 0.00 0.00 1 0 2 2 o 0.000 0.000 0.00 0.00 0 1 2 2 o 0.003 0.004 0.00 0.00 1 1 1 1 o 0.017 0.012 0.00 0.11 2 1 1 2 o 0.174 0.048 0.00 0.29 1 2 1 2 o 0.000 0.000 0.00 0.00 1 1 2 2 o 1.112 0.487 0.00 1.73 2 1 0 1 o 7.535 7.819 0.00 18.81 2 0 2 1 o 24.508 24.350 0.00 60.02 0 1 2 1 o 26.067 26.414 0.00 61.71 2 2 0 2 o 0.000 0.000 0.00 0.00 2 0 2 2 o 0.000 0.000 0.00 0.00 0 2 2 2 o 0.000 0.000 0.00 0.00 2 1 1 1 o 4.480 4.451 0.00 19.93 3 0 0 2 o 0.000 0.000 0.00 0.00 1 1 2 1 o 0.000 0.006 180.00 0.00 2 2 1 2 o 0.000 0.000 0.00 0.00 0 0 3 1 o 30.782 29.786 0.00 32.17 3 0 1 1 o 0.143 0.139 180.00 0.30 2 1 2 2 o 0.002 0.003 0.00 0.00 1 2 2 2 o 0.000 0.000 0.00 0.00 3 1 0 2 o 0.000 0.000 0.00 0.00 3 0 1 2 o 0.000 0.000 0.00 0.00 1 0 3 1 o 0.262 0.199 0.00 0.50 1 3 0 2 o 0.000 0.000 0.00 0.00 0 3 1 2 o 0.001 0.004 0.00 0.00 1 0 3 2 o 0.000 0.000 0.00 0.00 0 1 3 2 o 0.347 0.318 0.00 0.17 3 1 1 2 o 21.723 19.936 0.00 20.75 1 1 1 3 o 1.080 1.080 0.00 9.78 1 3 1 2 o 3.030 3.778 0.00 2.75 2 1 2 1 o 9.218 8.963 0.00 31.29 1 1 3 2 o 19.143 17.798 0.00 16.96 2 2 2 2 o 0.000 0.000 0.00 0.00 3 0 2 1 o 0.529 0.439 0.00 0.86 3 2 0 2 o 0.000 0.000 0.00 0.00 2 0 3 1 o 6.177 5.886 180.00 9.65 3 0 2 2 o 0.000 0.000 0.00 0.00 2 3 0 2 o 0.000 0.000 0.00 0.00 0 1 3 1 o 5.134 5.179 180.00 7.87 3 1 1 1 o 0.214 0.217 0.00 0.66 2 0 3 2 o 0.000 0.000 0.00 0.00 0 3 2 2 o 0.001 0.001 0.00 0.00 0 2 3 2 o 0.000 0.000 0.00 0.00 3 2 1 2 o 0.000 0.000 0.00 0.00 3 1 2 2 o 0.274 0.311 0.00 0.21 1 1 3 1 o 0.085 0.048 0.00 0.25 1 1 1 4 o 10.941 9.745 0.00 22.61 2 3 1 2 o 0.013 0.011 0.00 0.01 2 1 3 2 o 0.340 0.250 0.00 0.25 1 3 2 2 o 0.189 0.116 0.00 0.14 4 0 0 1 o 134.720 129.460 0.00 94.88 1 2 3 2 o 0.000 0.000 0.00 0.00 2 0 0 3 o 3.274 3.274 0.00 17.40 4 0 1 1 o 2.420 1.822 180.00 3.23 0 2 0 1 o 137.339 129.318 0.00 90.88 3 1 2 1 o 0.108 0.116 180.00 0.28 4 1 0 2 o 0.000 0.000 0.00 0.00 4 0 1 2 o 0.000 0.000 0.00 0.00 0 0 4 1 o 44.873 44.763 0.00 28.77 0 2 1 1 o 1.898 1.961 180.00 2.39 2 1 3 1 o 6.695 6.893 180.00 16.84 3 2 2 2 o 0.000 0.000 0.00 0.00 1 0 4 1 o 0.003 0.019 0.00 0.00 4 1 1 2 o 0.013 0.024 0.00 0.01 2 3 2 2 o 0.001 0.001 0.00 0.00 1 4 0 2 o 0.000 0.000 0.00 0.00 3 0 3 1 o 0.000 0.038 180.00 0.00 0 4 1 2 o 0.000 0.000 0.00 0.00 2 2 3 2 o 0.000 0.000 0.00 0.00 1 2 1 1 o 0.070 0.040 180.00 0.17 3 3 0 2 o 0.000 0.000 0.00 0.00 1 0 4 2 o 0.000 0.000 0.00 0.00 0 1 4 2 o 0.004 0.027 0.00 0.00 3 0 3 2 o 0.000 0.000 0.00 0.00 1 4 1 2 o 0.000 0.000 0.00 0.00 4 1 0 1 o 4.045 4.138 180.00 4.73 4 0 2 1 o 8.679 8.591 180.00 10.08 2 0 0 4 o 9.657 9.817 0.00 11.91 0 3 3 2 o 0.101 0.101 0.00 0.03 3 3 1 2 o 6.322 6.301 0.00 3.76 1 1 4 2 o 0.798 0.847 0.00 0.47 3 1 3 2 o 11.093 10.843 0.00 6.51 4 2 0 2 o 0.000 0.000 0.00 0.00 2 2 0 1 o 5.076 4.542 180.00 5.73 4 0 2 2 o 0.000 0.000 0.00 0.00 4 1 1 1 o 1.850 1.958 180.00 4.16 1 3 3 2 o 6.914 5.852 0.00 3.97 0 2 2 1 o 8.971 9.034 180.00 9.97 2 0 4 1 o 3.499 3.134 180.00 3.86 2 4 0 2 o 0.000 0.000 0.00 0.00 4 2 1 2 o 0.000 0.000 0.00 0.00 0 1 4 1 o 5.313 5.274 180.00 5.80 2 2 1 1 o 1.301 1.439 180.00 2.83 4 1 2 2 o 0.001 0.002 0.00 0.00 0 4 2 2 o 0.000 0.000 0.00 0.00 1 2 2 1 o 0.000 0.052 180.00 0.00 2 0 4 2 o 0.000 0.000 0.00 0.00 0 2 4 2 o 0.000 0.000 0.00 0.00 2 4 1 2 o 0.000 0.000 0.00 0.00 1 1 4 1 o 0.086 0.052 180.00 0.18 3 1 3 1 o 0.272 0.209 180.00 0.58 1 4 2 2 o 0.000 0.000 0.00 0.00 2 1 4 2 o 0.020 0.021 0.00 0.01 3 3 2 2 o 0.202 0.110 0.00 0.11 1 2 4 2 o 0.000 0.000 0.00 0.00 3 2 3 2 o 0.000 0.000 0.00 0.00 2 3 3 2 o 0.024 0.090 0.00 0.01 4 1 2 1 o 22.307 22.029 0.00 45.37 2 2 2 1 o 20.925 20.886 0.00 41.55 4 2 2 2 o 0.000 0.000 0.00 0.00 5 0 0 2 o 0.000 0.000 0.00 0.00 4 0 3 1 o 25.763 25.557 0.00 25.38 5 0 1 1 o 0.522 0.518 180.00 0.51 2 1 4 1 o 46.904 45.914 0.00 91.99 4 3 0 2 o 0.000 0.000 0.00 0.00 2 4 2 2 o 0.000 0.000 0.00 0.00 3 0 4 1 o 0.622 0.480 180.00 0.60 5 1 0 2 o 0.000 0.000 0.00 0.00 4 0 3 2 o 0.000 0.000 0.00 0.00 5 0 1 2 o 0.000 0.000 0.00 0.00 3 4 0 2 o 0.000 0.000 0.00 0.00 2 2 4 2 o 0.000 0.000 0.00 0.00 0 2 3 1 o 23.840 25.706 0.00 22.83 3 2 1 1 o 0.119 0.127 180.00 0.23 4 3 1 2 o 0.013 0.009 0.00 0.01 3 0 4 2 o 0.000 0.000 0.00 0.00 0 0 5 1 o 15.666 16.538 180.00 7.39 4 1 3 2 o 0.123 0.118 0.00 0.06 5 1 1 2 o 7.701 7.414 0.00 3.71 1 2 3 1 o 0.025 0.174 0.00 0.05 0 4 3 2 o 0.000 0.000 0.00 0.00 3 4 1 2 o 0.000 0.000 0.00 0.00 0 3 4 2 o 0.003 0.011 0.00 0.00 1 5 0 2 o 0.000 0.000 0.00 0.00 1 0 5 1 o 0.059 0.327 180.00 0.05 3 1 4 2 o 0.488 0.516 0.00 0.23 0 5 1 2 o 0.000 0.001 0.00 0.00 1 4 3 2 o 0.000 0.000 0.00 0.00 5 0 2 1 o 0.000 0.024 0.00 0.00 1 3 4 2 o 0.173 0.340 0.00 0.08 3 3 3 2 o 3.179 4.369 0.00 1.48 1 0 5 2 o 0.000 0.000 0.00 0.00 1 5 1 2 o 0.060 0.497 0.00 0.03 0 1 5 2 o 0.033 0.266 0.00 0.01 5 2 0 2 o 0.000 0.000 0.00 0.00 4 1 3 1 o 3.914 4.007 180.00 7.09 5 1 1 1 o 0.372 0.381 0.00 0.67 5 0 2 2 o 0.000 0.000 0.00 0.00 3 2 2 1 o 0.688 0.389 0.00 1.24 3 1 4 1 o 0.610 0.604 0.00 1.09 1 1 5 2 o 5.051 5.242 0.00 2.30 4 3 2 2 o 0.001 0.001 0.00 0.00 2 2 3 1 o 5.050 4.810 180.00 9.02 4 2 3 2 o 0.000 0.000 0.00 0.00 5 2 1 2 o 0.000 0.000 0.00 0.00 5 1 2 2 o 0.134 0.115 0.00 0.06 3 4 2 2 o 0.000 0.000 0.00 0.00 2 0 5 1 o 0.000 0.273 180.00 0.00 2 5 0 2 o 0.000 0.000 0.00 0.00 0 1 5 1 o 0.000 0.034 180.00 0.00 3 2 4 2 o 0.000 0.000 0.00 0.00 2 4 3 2 o 0.000 0.000 0.00 0.00 0 5 2 2 o 0.000 0.000 0.00 0.00 2 2 0 3 o 4.907 4.907 0.00 32.53 2 3 4 2 o 0.007 0.009 0.00 0.00 2 0 5 2 o 0.000 0.000 0.00 0.00 4 2 0 1 o 114.639 111.972 0.00 100.00 2 5 1 2 o 0.000 0.002 0.00 0.00 1 1 5 1 o 0.119 0.112 180.00 0.21 0 2 5 2 o 0.000 0.000 0.00 0.00 1 5 2 2 o 0.000 0.018 0.00 0.00 5 1 2 1 o 0.199 0.209 180.00 0.35 4 0 4 1 o 38.934 38.644 0.00 33.72 2 1 5 2 o 0.197 0.209 0.00 0.09 4 2 1 1 o 2.231 1.771 180.00 3.85 4 4 0 2 o 0.000 0.000 0.00 0.00 1 2 5 2 o 0.000 0.000 0.00 0.00 5 2 2 2 o 0.000 0.000 0.00 0.00 5 0 3 1 o 0.469 0.409 0.00 0.40 4 0 4 2 o 0.000 0.000 0.00 0.00 0 2 4 1 o 38.772 38.041 0.00 33.20 4 4 1 2 o 0.000 0.000 0.00 0.00 6 0 0 1 o 4.810 5.572 180.00 2.05 5 3 0 2 o 0.000 0.000 0.00 0.00 1 2 4 1 o 0.015 0.015 0.00 0.03 3 2 3 1 o 0.031 0.031 180.00 0.05 4 1 4 2 o 0.013 0.010 0.00 0.01 2 1 5 1 o 7.941 7.893 0.00 13.49 5 0 3 2 o 0.000 0.000 0.00 0.00 0 4 4 2 o 0.000 0.000 0.00 0.00 2 5 2 2 o 0.000 0.000 0.00 0.00 3 0 5 1 o 0.522 0.541 0.00 0.44 6 0 1 1 o 1.011 1.064 180.00 0.86 4 3 3 2 o 0.040 0.053 0.00 0.02 5 3 1 2 o 2.494 3.293 0.00 1.06 3 5 0 2 o 0.000 0.000 0.00 0.00 5 1 3 2 o 3.949 4.072 0.00 1.68 1 4 4 2 o 0.000 0.000 0.00 0.00 3 4 3 2 o 0.000 0.000 0.00 0.00 2 2 5 2 o 0.000 0.000 0.00 0.00 4 2 2 1 o 8.194 7.885 180.00 13.84 3 3 4 2 o 0.174 0.231 0.00 0.07 4 1 4 1 o 4.739 4.607 180.00 7.99 6 1 0 2 o 0.000 0.000 0.00 0.00 3 0 5 2 o 0.000 0.000 0.00 0.00 6 0 1 2 o 0.000 0.000 0.00 0.00 0 5 3 2 o 0.015 0.018 0.00 0.00 3 5 1 2 o 0.967 1.137 0.00 0.41 0 3 0 1 o 4.835 4.297 180.00 2.04 4 4 2 2 o 0.000 0.000 0.00 0.00 0 3 5 2 o 0.126 0.121 0.00 0.03 2 2 4 1 o 2.259 2.617 180.00 3.80 5 1 3 1 o 0.000 0.000 180.00 0.00 1 5 3 2 o 1.105 1.085 0.00 0.47 4 2 4 2 o 0.000 0.000 0.00 0.00 3 1 5 2 o 3.296 3.240 0.00 1.39 6 1 1 2 o 0.007 0.007 0.00 0.00 0 3 1 1 o 1.445 1.357 180.00 1.22 1 3 5 2 o 2.698 2.402 0.00 1.14 6 1 0 1 o 6.237 5.891 0.00 5.25 0 0 6 1 o 8.878 8.702 0.00 3.74 6 0 2 1 o 20.422 20.205 0.00 17.20 5 3 2 2 o 0.048 0.053 0.00 0.02 2 4 4 2 o 0.000 0.000 0.00 0.00 2 2 0 4 o 10.432 10.113 0.00 18.24 5 2 3 2 o 0.000 0.000 0.00 0.00 1 3 1 1 o 0.009 0.010 0.00 0.02 1 6 0 2 o 0.000 0.000 0.00 0.00 0 6 1 2 o 0.000 0.000 0.00 0.00 3 1 5 1 o 0.027 0.024 0.00 0.05 6 1 1 1 o 3.438 3.173 0.00 5.81 1 0 6 1 o 0.014 0.013 0.00 0.01 6 2 0 2 o 0.000 0.000 0.00 0.00 6 0 2 2 o 0.000 0.000 0.00 0.00 3 5 2 2 o 0.021 0.022 0.00 0.01 1 6 1 2 o 0.000 0.000 0.00 0.00 2 5 3 2 o 0.021 0.018 0.00 0.01 2 3 0 1 o 5.042 4.850 0.00 4.29 5 0 4 1 o 0.160 0.154 180.00 0.14 3 2 5 2 o 0.000 0.000 0.00 0.00 6 2 1 2 o 0.000 0.000 0.00 0.00 1 0 6 2 o 0.000 0.000 0.00 0.00 0 1 6 2 o 0.039 0.034 0.00 0.01 6 1 2 2 o 0.001 0.000 0.00 0.00 0 3 2 1 o 21.148 20.667 0.00 18.06 2 3 5 2 o 0.324 0.098 0.00 0.14 4 2 3 1 o 22.160 22.046 0.00 37.85 5 2 1 1 o 0.470 0.470 180.00 0.80 5 4 0 2 o 0.000 0.000 0.00 0.00 2 3 1 1 o 3.103 3.108 0.00 5.33 1 1 6 2 o 0.775 0.454 0.00 0.33 4 0 5 1 o 14.469 14.470 180.00 12.43 3 2 4 1 o 0.438 0.429 180.00 0.75 1 3 2 1 o 0.006 0.005 180.00 0.01 2 6 0 2 o 0.000 0.000 0.00 0.00 2 0 6 1 o 15.473 14.233 0.00 13.35 5 0 4 2 o 0.000 0.000 0.00 0.00 4 5 0 2 o 0.000 0.000 0.00 0.00 3 1 1 3 o 1.752 1.752 0.00 22.13 0 1 6 1 o 17.673 17.324 0.00 15.30 6 1 2 1 o 6.568 6.494 0.00 11.38 0 6 2 2 o 0.000 0.000 0.00 0.00 4 4 3 2 o 0.000 0.000 0.00 0.00 5 4 1 2 o 0.000 0.000 0.00 0.00 4 3 4 2 o 0.005 0.005 0.00 0.00 0 2 5 1 o 14.775 15.069 180.00 12.89 5 1 4 2 o 0.197 0.198 0.00 0.08 4 0 5 2 o 0.000 0.000 0.00 0.00 4 5 1 2 o 0.002 0.002 0.00 0.00 2 6 1 2 o 0.000 0.000 0.00 0.00 1 1 6 1 o 0.705 0.687 0.00 1.24 3 4 4 2 o 0.000 0.000 0.00 0.00 1 6 2 2 o 0.000 0.000 0.00 0.00 2 0 6 2 o 0.000 0.000 0.00 0.00 6 0 3 1 o 5.437 5.670 180.00 4.79 0 2 6 2 o 0.000 0.000 0.00 0.00 6 2 2 2 o 0.000 0.000 0.00 0.00 1 2 5 1 o 0.362 0.282 180.00 0.64 5 3 3 2 o 1.957 1.959 0.00 0.85 0 5 4 2 o 0.002 0.002 0.00 0.00 4 1 5 2 o 0.096 0.103 0.00 0.04 5 2 2 1 o 0.033 0.025 0.00 0.06 0 4 5 2 o 0.000 0.000 0.00 0.00 2 1 6 2 o 0.028 0.027 0.00 0.01 6 3 0 2 o 0.000 0.000 0.00 0.00 5 1 4 1 o 0.084 0.089 0.00 0.15 1 2 6 2 o 0.000 0.000 0.00 0.00 2 3 2 1 o 6.432 6.676 0.00 11.60 1 5 4 2 o 0.071 0.075 0.00 0.03 6 0 3 2 o 0.000 0.000 0.00 0.00 3 5 3 2 o 0.948 0.959 0.00 0.42 1 4 5 2 o 0.000 0.000 0.00 0.00 4 1 5 1 o 0.107 0.089 180.00 0.20 5 4 2 2 o 0.000 0.000 0.00 0.00 3 3 5 2 o 1.896 1.580 0.00 0.85 6 3 1 2 o 0.004 0.003 0.00 0.00 2 1 6 1 o 5.710 5.500 180.00 10.64 6 1 3 2 o 0.034 0.036 0.00 0.02 2 2 2 3 o 1.260 1.260 0.00 5.57 5 2 4 2 o 0.000 0.000 0.00 0.00 0 3 3 1 o 4.338 4.087 180.00 4.07 3 3 1 1 o 0.191 0.179 0.00 0.36 2 6 2 2 o 0.000 0.000 0.00 0.00 4 5 2 2 o 0.000 0.000 0.00 0.00 3 0 6 1 o 0.054 0.064 0.00 0.05 2 2 5 1 o 0.219 0.263 180.00 0.42 3 6 0 2 o 0.000 0.000 0.00 0.00 1 3 3 1 o 0.038 0.035 0.00 0.07 7 0 1 1 o 0.633 0.588 180.00 0.61 4 2 5 2 o 0.000 0.000 0.00 0.00 6 1 3 1 o 5.165 5.394 180.00 10.12 2 2 6 2 o 0.000 0.000 0.00 0.00 7 0 0 2 o 0.000 0.000 0.00 0.00 2 5 4 2 o 0.002 0.002 0.00 0.00 0 6 3 2 o 0.000 0.000 0.00 0.00 3 6 1 2 o 0.000 0.000 0.00 0.00 2 4 5 2 o 0.000 0.000 0.00 0.00 3 0 6 2 o 0.000 0.000 0.00 0.00 1 6 3 2 o 0.000 0.000 0.00 0.00 7 1 0 2 o 0.000 0.000 0.00 0.00 7 0 1 2 o 0.000 0.000 0.00 0.00 0 3 6 2 o 0.017 0.017 0.00 0.00 6 3 2 2 o 0.000 0.000 0.00 0.00 6 2 3 2 o 0.000 0.000 0.00 0.00 3 1 6 2 o 0.274 0.285 0.00 0.13 _reflns_number_observed 342 _reflns_limit_h_min 0 _reflns_limit_h_max 7 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 6 _reflns_d_resolution_high 1.127 _reflns_d_resolution_low 8.015 #===END