Programs Denzo and Scalepack developed by Zbyszek Otwinowski Copyright 1985-94 by Zbyszek Otwinowski Copyright 1994-97 by UTexas Southwestern Medical Center at Dallas Program XDISPLAYF developed by Wladek Minor Copyright 1991-95 by Purdue Research Foundation Copyright 1996-97 by University of Virginia Patent Foundation HKL data processing system Version 1.98.5 Program is licensed to George M. Sheldrick at Georg-August-University of Goettingen WAVELENGTH 0.84300 RASTER 0.15000 RASTER 0.15000 WIDTH 345.00 LENGTH 345.00 RECORDLENGTH 2300 RECORDNUMBER 2300 3DMAX 21 TOPLIMIT 0.0000 LEFTLIMIT 0.0000 AXIS PHI 0.00000 0.00000 -1.00000 AXIS KAPPA -1.00000 0.00000 0.00000 AXIS OMEGA 0.00000 1.00000 0.00000 SECTOR 1 1 1 OSCSTART 329.00 OSCRANGE 1.0000 LATTICE primitive 0 6 AXIS1 1 0 0 AXIS2 0 0 1 MOSAICITY 0.30000 CRYSZ 0.0000 CRYSY 0.0000 CRYSX 0.0000 CASSZ 0.0000 CASSY 0.0000 CASSX 0.0000 2THETA 0.0000 ROTATION 90.000 DISTANCE 175.00 XBEAM 172.50 YBEAM 172.50 RADIAL 0.0000 TANGENTIAL 0.0000 POLARIZATION 0.0000 DETABSORPTION 100.00 AIRABSORPTION 860.00 CROSY 0.0000 CROSX 0.0000 CROSXY 0.0000 BOXSLOW 5.4000 BOXFAST 5.4000 ERRPIXOV 3.00000E-02 ERRPIXVAL 3.6579 ERRMIN 3.00000E-02 ERRROTAX 0.20000 ERRPARTIALITY 0.10000 ERRSYSTEMATIC 5.0000 RESDET 1.111 1.111 1.111 RESMAX 1.1114 RESMIN 50.000 WEAKLEVEL 5.0000 PROFITRAD 15.000 VECTOR AUTOINDEXING 6.1 to 162 Angstroms LATTICES primitive cubic 9.20% 47.12 65.88 65.82 89.91 89.79 89.78 59.61 59.61 59.61 90.00 90.00 90.00 I centred cubic 23.22% 93.20 80.85 80.81 70.28 55.04 54.98 84.95 84.95 84.95 90.00 90.00 90.00 F centred cubic 23.22% 104.31 104.29 104.21 78.30 101.62 53.71 104.27 104.27 104.27 90.00 90.00 90.00 primitive rhombohedral 9.20% 65.88 47.12 65.82 89.79 89.91 89.78 59.61 59.61 59.61 89.83 89.83 89.83 86.95 86.95 104.65 90.00 90.00 120.00 primitive hexagonal 13.57% 65.82 65.88 47.12 89.78 90.21 90.09 65.85 65.85 47.12 90.00 90.00 120.00 primitive tetragonal 0.13% 65.82 65.88 47.12 89.78 90.21 90.09 65.85 65.85 47.12 90.00 90.00 90.00 I centred tetragonal 11.79% 104.21 93.05 47.12 89.99 63.42 90.05 98.63 98.63 47.12 90.00 90.00 90.00 primitive orthorhombic 0.13% 47.12 65.82 65.88 89.91 90.22 90.21 47.12 65.82 65.88 90.00 90.00 90.00 C centred orthorhombic 0.13% 93.05 93.20 47.12 89.70 89.99 89.94 93.05 93.20 47.12 90.00 90.00 90.00 I centred orthorhombic 11.79% 47.12 93.05 104.21 89.95 116.58 89.99 47.12 93.05 104.21 90.00 90.00 90.00 F centred orthorhombic 11.80% 47.12 139.65 139.76 83.52 70.52 70.49 47.12 139.65 139.76 90.00 90.00 90.00 primitive monoclinic 0.09% 47.12 65.82 65.88 89.91 90.22 90.21 47.12 65.82 65.88 90.00 90.22 90.00 C centred monoclinic 0.02% 93.20 93.05 47.12 89.99 90.30 90.06 93.20 93.05 47.12 90.00 90.30 90.00 primitive triclinic 0.00% 47.12 65.82 65.88 89.91 89.78 89.79 CELL 47.12 65.82 65.88 89.91 89.78 89.79 CRYSX 77.328 CRYSY -3.356 CRYSZ 116.345 XBEAM 172.579 YBEAM 172.060 PARTIALS 0 0 0 0 0 0 0 0 FULLS 561 0 0 0 0 0 561 1 XYCHI2 561 1.30 0.73 4.578 2568.5 PARTCHI2 561 0.63 0.092 51.6 FIT CRYSZ 116.528 0.044 0.038 FIT CRYSY -3.244 0.209 0.037 FIT CRYSX 77.304 -0.013 0.061 CELL 47.15 65.86 65.89 89.88 89.86 89.86 CHANGE CELL 0.031 0.044 0.010 -0.033 0.080 0.069 SIGMA CELL 0.0187 0.0626 0.0643 0.0781 0.0559 0.0593 FIT XBEAM 172.600 0.021 0.017 FIT YBEAM 172.030 -0.030 0.016 END cycle RESDET 1.111 1.111 1.111 PARTIALS 657 0 2201 4 41 15 2918 23 FULLS 551 0 1304 0 27 5 1887 4 XYCHI2 1209 1.30 1.13 0.125 151.3 PARTCHI2 1850 0.94 0.012 22.2 FIT CRYSZ 116.536 0.009 0.013 FIT CRYSY -3.250 0.002 0.010 FIT CRYSX 77.278 -0.026 0.014 CELL 47.15 65.87 65.91 89.83 89.87 89.89 CHANGE CELL 0.001 0.008 0.016 -0.041 0.014 0.026 SIGMA CELL 0.0069 0.0179 0.0182 0.0139 0.0174 0.0177 FIT XBEAM 172.598 -0.002 0.009 FIT YBEAM 172.025 -0.005 0.009 END cycle RESDET 1.111 1.111 1.111 PARTIALS 631 0 2268 9 29 20 2957 13 FULLS 544 0 1309 0 25 3 1881 8 XYCHI2 1180 1.49 1.76 2.343 2764.9 PARTCHI2 1747 1.32 0.142 247.6 FIT CRYSZ -3.685 -0.019 0.004 FIT CRYSY -26.609 0.022 0.003 FIT CRYSX 169.029 -0.049 0.004 CELL 65.825 65.825 47.170 90.000 90.000 90.000 CHANGE CELL -0.044 -0.044 0.021 0.000 0.000 0.000 SIGMA CELL 0.0054 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.584 -0.013 0.005 FIT YBEAM 172.066 0.040 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 640 0 2230 2 34 19 2925 7 FULLS 550 0 1317 0 20 2 1889 6 XYCHI2 1194 1.43 1.85 0.339 404.8 PARTCHI2 1831 1.06 0.028 51.5 FIT CRYSZ -3.670 -0.007 0.004 FIT CRYSY -26.614 0.013 0.003 FIT CRYSX 169.001 -0.022 0.004 CELL 65.805 65.805 47.178 90.000 90.000 90.000 CHANGE CELL -0.020 -0.020 0.008 0.000 0.000 0.000 SIGMA CELL 0.0053 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.583 -0.002 0.005 FIT YBEAM 172.077 0.011 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2193 4 30 23 2899 9 FULLS 548 0 1338 0 21 3 1910 2 XYCHI2 1198 1.47 1.87 0.052 62.7 PARTCHI2 1856 1.00 0.003 5.8 FIT CRYSZ -3.665 -0.002 0.004 FIT CRYSY -26.616 0.005 0.003 FIT CRYSX 168.992 -0.007 0.004 CELL 65.797 65.797 47.181 90.000 90.000 90.000 CHANGE CELL -0.008 -0.008 0.003 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 -0.001 0.005 FIT YBEAM 172.080 0.003 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 645 0 2183 4 29 23 2884 9 FULLS 555 0 1331 0 22 3 1911 2 XYCHI2 1201 1.46 1.85 0.006 7.1 PARTCHI2 1877 0.99 0.000 0.5 FIT CRYSZ -3.663 -0.001 0.004 FIT CRYSY -26.617 0.001 0.003 FIT CRYSX 168.989 -0.002 0.004 CELL 65.794 65.794 47.181 90.000 90.000 90.000 CHANGE CELL -0.003 -0.003 0.001 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.001 0.005 FIT YBEAM 172.081 0.001 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 651 0 2187 4 27 29 2898 5 FULLS 552 0 1327 0 18 8 1905 1 XYCHI2 1203 1.47 1.85 0.001 1.4 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 -0.001 0.004 CELL 65.793 65.793 47.182 90.000 90.000 90.000 CHANGE CELL -0.001 -0.001 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2183 4 19 41 2897 1 FULLS 553 0 1329 0 11 16 1909 0 XYCHI2 1203 1.47 1.85 0.000 0.1 PARTCHI2 1884 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.793 65.793 47.182 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2182 4 13 46 2895 2 FULLS 553 0 1330 0 5 22 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.1 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.793 65.793 47.182 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2182 4 6 55 2897 0 FULLS 553 0 1331 0 1 26 1911 0 XYCHI2 1203 1.48 1.84 0.000 0.1 PARTCHI2 1885 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 651 0 2182 4 9 51 2897 1 FULLS 552 0 1331 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1884 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2180 4 6 55 2895 0 FULLS 553 0 1331 0 2 25 1911 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 3 58 2896 0 FULLS 553 0 1330 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2182 4 2 59 2897 0 FULLS 553 0 1330 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2182 4 2 59 2897 0 FULLS 553 0 1330 0 1 26 1910 0 XYCHI2 1203 1.47 1.84 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2182 4 3 58 2897 0 FULLS 553 0 1330 0 3 24 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 2 59 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 2 59 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 1 60 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 1 60 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 1 60 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 1 60 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 1 60 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 0 61 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2182 4 0 61 2896 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 649 0 2181 4 0 61 2895 0 FULLS 554 0 1330 0 0 27 1911 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1882 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle RESDET 1.111 1.111 1.111 PARTIALS 650 0 2181 4 0 61 2896 0 FULLS 553 0 1330 0 0 27 1910 0 XYCHI2 1203 1.48 1.83 0.000 0.0 PARTCHI2 1883 0.99 0.000 0.0 FIT CRYSZ -3.662 0.000 0.004 FIT CRYSY -26.617 0.000 0.003 FIT CRYSX 168.988 0.000 0.004 CELL 65.792 65.792 47.181 90.000 90.000 90.000 CHANGE CELL 0.000 0.000 0.000 0.000 0.000 0.000 SIGMA CELL 0.0052 0.0000 0.0042 0.0000 0.0000 0.0000 FIT XBEAM 172.582 0.000 0.005 FIT YBEAM 172.081 0.000 0.005 END cycle