SAINT V7.16B SAINT C:\SAXI\SAINT32\Int.slm /BATCH /NOPROMPT /SCALES:1020 !==================================================== !04/06/05 10:35:33 INTEGRATE /TITLE=klat083 & C:\frames\klat083\klat0831.001,klat0832.001,klat0833.001,klat0834.001 & /ORIENTATION=C:\frames\klat083\klat0831.p4p,klat0832.p4p,klat0833.p4p,klat0834.p4p & /SPATIAL=$P4P /TIMEOUT=0.00 /NFRAMES=606,600,600,400 /EXPOSURE=0.00 & /TTM=12.17 /ROLL=0.00 /BATCH=1 /CRYSTAL=1 & C:\frames\klat083\work\klat0831.raw,klat0832.raw,klat0833.raw,klat0834.raw & /SNAP=100 /RESOLUTION=0.750 /IOVSIGMA=-3.0 /VERBOSITY=1 & /POINTGROUP="2/mB" /LATTICE=0 /XSIZE=0.660 /YSIZE=0.660 /ZSIZE=0.430 & /STRONG=10.0 /LSFIT /LSFREQ=50 /K1=3 /L1=512 /GLOBAL /K2=3 /L2=0 & /NORESIZE /TPROF=0.050 /LTHR=8.00 /LRES=9999.000 /ORTUPDSCALE=1.00 & /GREFLIM=1024 /BGSIG=3.00 /ACTTHRESH=0.00 /BGCSCALE=0 /BGQSCALE=6 & /AMNAME=$NEW /MACHINE_ERROR=0.000 /ESDSCALE=1.000 /2THETA=-9999.000 & /OMEGA=-9999.000 /PHI=-9999.000 /CHI=-9999.000 /NEXP=-9999 /IAXIS=-9999 & /WIDTH=-9999.000 /OVRTIME=-9999.0000 /ALPHA12 /TWINBOXRATIO=1.800 & /VOLTARGET=1.000 /VOLANGSTROMS=1.000 /QUEUEHALF=7 /PROFXHALF=4 & /PROFYHALF=4 /PROFZHALF=4 /LORENTZ=0.0200 /LORMODEL=0.0750 /MAXSATIND=1 & /TWINSEPARATION=1.000 /TWINMINCOMVOL=0.0400 /GRLVERR=0.0250 Multiple runs have been specified: (current run indicated with "*") FRAME MATRIX OUTPUT #FRAMES *s\klat083\klat0831.001 s\klat083\klat0831.p4p t083\work\klat0831.raw 606 s\klat083\klat0832.001 s\klat083\klat0832.p4p t083\work\klat0832.raw 600 s\klat083\klat0833.001 s\klat083\klat0833.p4p t083\work\klat0833.raw 600 s\klat083\klat0834.001 s\klat083\klat0834.p4p t083\work\klat0834.raw 400 Current batch number is 1 klat083 Frame queue half-size: 7 Number of frames in queue: 15 Profile X,Y,Z half-widths: 4 4 4 Number of X,Y,Z profile points: 9 9 9 CCD DETECTOR PARAMETERS ------------------ Detector type = 1 was obtained from CONFIGURE menu Multiwire reference correction will be disabled Read noise (e-): 24.04 (from CONFIGURE menu) Electrons per A/D unit: 10.70 (from CONFIGURE menu) Electrons per x-ray photon: 175.00 (from CONFIGURE menu) Base offset per exposure: 16 (from CONFIGURE menu) Per-exposure full scale: 838848 (from CONFIGURE menu) Nominal pixels per CM: 83.660 (from CONFIGURE menu) CM from face to imaging plane: 0.000 (from CONFIGURE menu) Fiducial spot spacing(CM): 0.254 (from CONFIGURE menu) Faceplate transmittance : 0.9770 (from CONFIGURE menu) Air absorption (per CM) : 0.0012 (from CONFIGURE menu) Active pixel threshold: 0.000 (from Advanced menu) Starting swing angle will be obtained from frame header Starting omega will be obtained from frame header Starting phi will be obtained from frame header Starting chi will be obtained from frame header Number of exposures summed will be obtained from frame header Scan axis will be obtained from frame header Scan width will be obtained from frame header Exposure time will be obtained from frame header Initial background ================== 04/06/05 10:35:33 Initial background range (deg) = 12.00 Number of BG pixels >= 64K: 0 Initial BG frame written to klat0831._ib Nominal time per frame (s): 30.124 Intensity normalization in deg/min: 0.597723 Output intensities are multiplied by this value to place on scale of 1 min/deg Reading orientation and spatial calibration ========== 04/06/05 10:35:35 Orientation for 1 component(s) read from C:\frames\klat083\klat0831.p4p ... Component 1 of 1 ... Orientation ("UB") matrix: 0.0383795 0.0133658 0.0242980 0.0107785 -0.0356051 0.0152181 0.0188216 -0.0068647 -0.0316224 Unit Cell: A B C Alpha Beta Gamma 23.5347 25.8761 24.3065 90.000 105.453 90.000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.775 0.361 0.055 0.273 0.552 0.025 Goniometer zeros (deg): 0.0000 0.0362 0.0000 0.0578 Crystal translations (pixels): 0.0000 0.0000 0.0000 ... End component 1 of 1 ... Mean, a1, a2 wavelengths (Angstroms): 0.71073 0.70930 0.71359 Nominal detector distance (cm): 6.011 X,Y beam center @swing=0 (pixels): 258.30 261.21 Reading spatial correction from C:\frames\klat083\klat0831.p4p Single-detector spatial correction will be used Active pixel mask ================== 04/06/05 10:35:35 Active pixel mask written to klat0831._am Scan axis is 2 Direction cosines of rotation axis: 0.000 0.000 1.000 Starting frame angles (degrees): 332.000 332.000 0.000 54.825 Exposures per frame: 2 Fraction of I to be combined with output sigmas: 0.000 Maximum number of frames to be processed: 606 Narrow-frame algorithm will be used. Direct beam monitor will not be used. Alpha1,2 splitting will be added to box sizes Box volumes will be multiplied by exp( 0.00000 * [sin(theta)/lambda]**2) Target volume factor is 1.000 at 1.000 angstroms Lorentz cutoff for exclusion from output: 0.0200 Lorentz cutoff for exclusion from model profiles: 0.0750 Initial orientation and spot-shape refinement ============== 04/06/05 10:35:35 Spatially corrected beam center: 258.30 261.21 Input X,Y,Z spot spread (deg): 0.660 0.660 0.430 Scale for orientation update length: 1.000E+00 #Frames running average for orientation update: 9 Frames between full refinements of orientation: 50 #Frames in BG running avg (correlation length): 16 Nominal frame width in degrees: -0.300 Pixel spacing (deg): 0.114 Profile X,Y,Z spacing (deg): 0.114 0.114 0.300 Profile convolver halfwidth: 2.0 2.0 3.0 Profile convolver expansion: 0.863 0.863 2.093 Rescan threshold is top of A/D conversion range Background pixels updated = 84.30% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.66 0.66 0.43 1.000 1 .002 10 0.14 0.13 0.11 0.51 0.33 0.13 23.749 4 80 0.41 12 0.66 0.66 0.43 1.000 2 .003 58 0.09 -0.01 0.02 0.51 0.46 0.18 34.936 3 62 0.45 18 0.66 0.66 0.43 1.000 3 .004 64 0.05 0.11 0.04 0.47 0.34 0.21 78.593 6 58 0.49 19 0.66 0.66 0.43 1.000 4 .005 69 0.11 -0.07 -0.03 0.43 0.37 0.20 62.951 5 51 0.63 17 0.66 0.66 0.43 1.000 5 .006 81 0.06 -0.02 -0.00 0.57 0.52 0.22 47.294 5 56 0.59 18 0.66 0.66 0.43 1.000 6 .007 70 0.02 -0.02 0.02 0.46 0.40 0.19 38.453 4 61 0.54 19 0.66 0.66 0.43 1.000 7 .008 63 0.01 -0.02 -0.00 0.56 0.45 0.21 51.636 5 54 0.61 18 0.66 0.66 0.43 1.000 8 .009 67 -0.06 -0.01 0.01 0.46 0.37 0.17 29.374 3 61 0.54 19 0.66 0.66 0.43 1.000 9 .010 70 -0.11 0.01 -0.04 0.49 0.41 0.20 28.01 3 67 0.54 20 0.66 0.66 0.43 1.000 10 .011 69 0.06 -0.08 0.06 0.58 0.45 0.22 64.062 6 49 0.60 18 0.66 0.66 0.43 1.000 11 .012 67 -0.04 0.03 0.01 0.39 0.36 0.22 19.585 2 60 0.51 18 0.66 0.66 0.43 1.000 12 .013 73 -0.02 0.02 0.02 0.46 0.35 0.21 32.301 3 67 0.53 18 0.66 0.66 0.43 1.000 13 .014 57 -0.11 0.03 -0.04 0.50 0.35 0.19 35.052 3 54 0.61 18 0.66 0.66 0.43 1.000 14 .015 64 0.00 0.07 0.03 0.53 0.38 0.19 37.047 3 64 0.49 18 0.66 0.66 0.43 1.000 15 .016 86 -0.04 -0.07 -0.04 0.52 0.40 0.20 38.939 3 55 0.58 18 0.66 0.66 0.43 1.000 16 .017 58 -0.01 -0.05 0.04 0.49 0.42 0.21 24.694 2 52 0.54 18 0.66 0.66 0.43 1.000 17 .018 78 -0.04 -0.00 -0.01 0.52 0.38 0.19 69.648 3 62 0.51 18 0.66 0.66 0.43 1.000 18 .019 60 -0.04 0.06 0.04 0.51 0.39 0.21 30.322 3 55 0.52 17 0.66 0.66 0.43 1.000 19 .020 73 -0.07 -0.03 0.01 0.48 0.38 0.20 24.043 2 67 0.52 18 0.66 0.66 0.43 1.000 Background pixels updated = 84.77% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 61 -0.04 -0.07 -0.06 0.54 0.48 0.22 30.878 3 51 0.48 20 0.66 0.66 0.43 1.000 21 .022 69 -0.09 -0.02 0.01 0.46 0.39 0.20 28.58 3 54 0.56 19 0.66 0.66 0.43 1.000 22 .023 67 -0.07 -0.04 0.03 0.38 0.40 0.20 45.186 4 58 0.55 18 0.66 0.66 0.43 1.000 23 .024 67 0.03 0.07 0.01 0.52 0.41 0.18 23.388 3 58 0.53 19 0.66 0.66 0.43 1.000 24 .025 63 -0.06 0.03 -0.02 0.53 0.48 0.19 45.464 4 44 0.56 18 0.66 0.66 0.43 1.000 25 .026 75 -0.03 0.00 -0.00 0.47 0.42 0.20 22.803 2 55 0.57 20 0.66 0.66 0.43 1.000 26 .027 71 -0.18 0.05 0.01 0.58 0.48 0.20 27.276 3 49 0.58 18 0.66 0.66 0.43 1.000 27 .028 67 -0.05 -0.02 0.09 0.50 0.43 0.22 36.04 3 42 0.59 18 0.66 0.66 0.43 1.000 28 .029 74 -0.05 -0.04 -0.00 0.62 0.47 0.22 28.981 3 54 0.50 18 0.66 0.66 0.43 1.000 29 .030 65 -0.08 -0.04 -0.02 0.43 0.41 0.20 22.229 2 54 0.49 17 0.66 0.66 0.43 1.000 30 .031 63 0.02 0.09 0.01 0.50 0.37 0.19 23.323 2 63 0.51 19 0.66 0.66 0.43 1.000 31 .032 78 -0.16 -0.00 -0.02 0.59 0.39 0.21 19.927 2 68 0.52 19 0.66 0.66 0.43 1.000 32 .033 57 -0.09 0.02 0.00 0.61 0.40 0.23 19.489 2 60 0.49 18 0.66 0.66 0.43 1.000 33 .034 61 -0.10 0.01 0.02 0.38 0.33 0.20 84.468 4 66 0.50 19 0.66 0.66 0.43 1.000 34 .035 72 0.00 -0.02 0.02 0.60 0.47 0.21 22.991 2 63 0.56 18 0.66 0.66 0.43 1.000 35 .036 71 -0.04 0.01 0.00 0.49 0.30 0.17 26.345 2 66 0.51 18 0.66 0.66 0.43 1.000 36 .037 71 -0.03 0.01 0.04 0.45 0.36 0.21 25.915 2 55 0.53 19 0.66 0.66 0.43 1.000 37 .038 73 -0.03 -0.04 0.02 0.48 0.38 0.22 19.062 2 62 0.52 17 0.66 0.66 0.43 1.000 38 .039 57 -0.00 -0.03 0.05 0.38 0.33 0.22 73.354 5 40 0.57 17 0.66 0.66 0.43 1.000 39 .040 79 -0.06 0.05 0.02 0.59 0.46 0.19 27.014 2 66 0.52 20 0.66 0.66 0.43 1.000 Background pixels updated = 85.08% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 59 0.04 0.01 -0.03 0.41 0.32 0.21 15.764 2 75 0.46 19 0.66 0.66 0.43 1.000 41 .042 61 -0.08 -0.16 0.01 0.47 0.35 0.20 18.085 2 64 0.47 19 0.66 0.66 0.43 1.000 42 .043 66 0.04 -0.01 0.02 0.50 0.38 0.19 22.701 2 73 0.50 17 0.66 0.66 0.43 1.000 43 .044 73 -0.10 0.07 -0.04 0.56 0.54 0.22 17.281 2 68 0.52 19 0.66 0.66 0.43 1.000 44 .045 69 -0.03 0.06 -0.00 0.40 0.36 0.20 32.453 3 55 0.59 19 0.66 0.66 0.43 1.000 45 .046 78 -0.14 0.05 0.00 0.45 0.35 0.20 24.675 2 60 0.52 20 0.66 0.66 0.43 1.000 46 .047 67 -0.04 0.02 0.03 0.49 0.45 0.21 32.802 3 63 0.53 19 0.66 0.66 0.43 1.000 47 .048 70 0.02 -0.09 0.02 0.50 0.34 0.20 25.41 2 60 0.51 18 0.66 0.66 0.43 1.000 48 .049 54 -0.05 -0.02 -0.01 0.39 0.34 0.22 27.235 3 50 0.56 18 0.66 0.66 0.43 1.000 49 .050 72 -0.13 0.05 0.03 0.47 0.46 0.18 22.119 2 65 0.52 19 0.66 0.66 0.43 1.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.998902; Maximum = 0.0163638 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 2 3 3 2 2 2 1 0 1 1 1 1 1 1 1 0 1 2 3 3 3 3 2 2 1 2 4 5 7 7 6 5 4 2 0 1 1 2 2 1 1 1 0 1 3 4 6 7 5 3 2 1 2 5 9 15 18 14 8 5 2 1 1 2 3 3 2 1 1 0 1 3 7 12 14 10 5 3 1 3 7 15 29 37 28 13 6 2 1 1 2 4 4 3 1 1 0 2 4 9 16 19 13 6 2 1 3 8 19 39 50 37 16 6 2 1 1 2 3 4 2 1 1 0 1 4 8 14 16 11 5 2 1 3 8 17 33 41 30 13 6 2 0 1 2 2 2 2 1 1 0 1 3 5 8 9 6 3 2 1 2 6 11 18 21 15 8 4 2 0 1 1 1 1 1 1 1 0 1 2 3 4 4 3 2 2 1 2 5 6 8 9 7 5 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 3 3 3 2 2 1 1 !Averaged profile: Section 4->6 1 3 3 4 4 3 3 2 1 1 3 4 4 4 4 3 3 1 1 3 4 4 4 3 3 3 1 2 6 8 10 11 10 7 5 3 3 7 9 11 13 12 9 6 3 3 6 8 10 11 10 8 5 3 3 7 13 23 29 23 13 7 3 3 8 15 26 34 29 16 9 3 3 7 12 21 28 25 14 7 3 4 10 22 47 63 49 23 9 3 4 11 25 54 75 60 29 11 4 3 9 19 42 60 51 25 10 3 4 11 29 63 85 65 29 10 3 5 13 31 71100 80 36 13 4 4 11 24 55 80 67 32 12 4 4 11 25 52 68 52 23 9 3 4 12 27 58 80 63 30 12 4 4 10 21 45 64 53 26 11 4 3 8 15 27 34 26 13 7 3 4 9 16 30 39 31 17 9 4 3 8 13 24 31 27 15 8 4 3 6 9 12 13 11 7 5 2 3 6 10 13 15 13 9 6 3 2 5 8 11 13 11 8 6 3 1 3 4 4 4 4 3 2 1 1 3 4 5 5 5 3 3 1 1 2 3 4 4 4 3 2 1 !Averaged profile: Section 7->9 1 2 3 3 3 3 2 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 2 5 5 6 7 7 6 4 2 1 2 3 3 3 3 3 2 1 1 1 1 1 1 1 1 1 0 3 5 8 12 16 15 10 5 2 1 3 3 5 6 6 4 2 1 1 1 1 1 1 2 1 1 0 3 7 12 23 34 30 16 7 3 1 3 5 8 12 11 7 3 1 1 1 1 2 2 2 2 1 0 3 7 14 30 44 39 20 9 3 2 3 6 10 16 15 9 4 2 1 1 2 2 3 3 2 1 1 3 7 12 24 36 31 17 8 3 2 3 5 9 13 12 7 4 2 1 1 1 2 2 2 2 1 1 2 5 8 13 18 16 10 6 3 1 3 3 5 7 7 4 3 1 0 1 1 1 1 1 1 1 0 2 4 5 7 8 7 6 4 2 1 2 2 3 3 3 3 2 1 0 1 1 1 1 1 1 1 0 1 2 2 3 3 3 2 2 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Orientation least squares, component 1 (201 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 201 0 201 7.7099 0.7541 5.284 56.227 A B C Alpha Beta Gamma Vol 23.4778 25.8873 24.3091 90.000 105.472 90.000 14239.06 0.0146 0.0091 0.0107 0.000 0.017 0.000 20.87 Corrected for goodness of fit: 0.0445 0.0277 0.0324 0.000 0.052 0.000 63.39 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.202 152.420 67.418 Goniometer zeros (deg): 0.0000 -0.0117 0.0000 0.0084 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.778 0.293 0.058 0.291 0.573 0.057 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.65060e+003 5.42620e+003 3.04 6 0 Repeat orientation and spot-shape refinement ============= 04/06/05 10:35:45 Pixel spacing (deg): 0.114 Profile X,Y,Z spacing (deg): 0.114 0.114 0.300 Profile convolver halfwidth: 2.0 2.0 3.0 Profile convolver expansion: 0.863 0.863 2.093 Rescan threshold is top of A/D conversion range Background pixels updated = 85.48% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.73 0.59 0.49 1.000 1 .002 11 0.10 0.07 0.09 0.49 0.32 0.13 24.66 3 73 0.48 12 0.73 0.59 0.49 1.000 2 .003 60 0.06 0.01 0.03 0.55 0.45 0.19 28.812 2 60 0.42 19 0.76 0.61 0.49 1.000 3 .004 61 0.01 0.10 0.04 0.47 0.36 0.21 53.969 5 59 0.49 18 0.82 0.65 0.52 1.000 4 .005 70 0.09 -0.05 -0.02 0.44 0.37 0.20 60.151 5 50 0.60 17 0.80 0.64 0.53 1.000 5 .006 82 0.00 -0.00 -0.02 0.54 0.51 0.22 39.544 4 55 0.57 19 0.79 0.64 0.53 1.000 6 .007 68 0.00 -0.03 0.03 0.46 0.37 0.19 33.866 3 65 0.51 18 0.80 0.64 0.53 1.000 7 .008 63 -0.04 -0.08 -0.02 0.48 0.47 0.21 35.228 4 57 0.58 18 0.80 0.64 0.54 1.000 8 .009 69 -0.09 -0.01 0.01 0.47 0.36 0.17 32.739 3 59 0.53 20 0.80 0.65 0.54 1.000 9 .010 65 -0.13 0.01 -0.03 0.51 0.41 0.21 22.294 2 68 0.53 19 0.80 0.65 0.54 1.000 10 .011 71 0.01 -0.08 0.03 0.48 0.41 0.20 50.681 4 55 0.56 18 0.80 0.65 0.54 1.000 11 .012 68 -0.02 0.03 0.01 0.40 0.36 0.22 16.432 2 62 0.50 19 0.80 0.65 0.54 1.000 12 .013 69 -0.04 -0.02 0.02 0.46 0.38 0.22 25.147 2 65 0.48 18 0.80 0.65 0.54 1.000 13 .014 61 -0.12 0.04 -0.05 0.47 0.36 0.20 31.364 3 52 0.59 19 0.80 0.65 0.54 1.000 14 .015 64 0.02 0.07 0.04 0.52 0.38 0.21 34.191 2 66 0.50 18 0.79 0.65 0.54 1.000 15 .016 85 -0.05 -0.07 -0.03 0.53 0.39 0.19 33.858 3 61 0.56 18 0.79 0.65 0.54 1.000 16 .017 60 -0.01 -0.06 0.05 0.51 0.42 0.22 21.752 2 57 0.53 18 0.79 0.65 0.54 1.000 17 .018 76 -0.06 -0.01 -0.02 0.49 0.37 0.18 70.35 3 58 0.51 18 0.79 0.65 0.54 1.000 18 .019 58 -0.04 0.04 0.04 0.51 0.37 0.21 23.704 2 66 0.46 17 0.79 0.65 0.54 1.000 19 .020 75 -0.09 -0.00 0.01 0.47 0.40 0.20 22.601 2 68 0.52 18 0.79 0.65 0.54 1.000 Background pixels updated = 84.80% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 62 -0.07 -0.07 -0.04 0.53 0.48 0.23 27.619 2 61 0.47 20 0.79 0.65 0.54 1.000 21 .022 65 -0.10 0.01 0.00 0.44 0.39 0.21 20.543 2 63 0.53 19 0.79 0.65 0.54 1.000 22 .023 71 -0.10 -0.06 0.01 0.40 0.39 0.21 48.247 4 55 0.57 19 0.79 0.65 0.54 1.000 23 .024 63 0.03 0.08 0.02 0.52 0.45 0.20 18.597 2 65 0.47 18 0.79 0.65 0.54 1.000 24 .025 65 -0.06 -0.00 -0.02 0.52 0.50 0.18 36.741 3 54 0.53 18 0.79 0.65 0.54 1.000 25 .026 74 -0.02 -0.00 -0.00 0.47 0.43 0.20 22.914 2 54 0.58 20 0.79 0.65 0.54 1.000 26 .027 69 -0.17 0.06 0.00 0.52 0.46 0.21 25.653 2 51 0.58 17 0.79 0.65 0.54 1.000 27 .028 70 -0.06 -0.04 0.07 0.50 0.42 0.20 35.429 3 44 0.60 18 0.79 0.65 0.54 1.000 28 .029 71 -0.05 -0.03 -0.01 0.58 0.48 0.21 27.278 2 58 0.49 18 0.79 0.65 0.54 1.000 29 .030 66 -0.08 -0.05 -0.02 0.43 0.41 0.21 15.723 2 62 0.46 17 0.79 0.66 0.54 1.000 30 .031 61 0.01 0.07 -0.03 0.45 0.38 0.20 25.927 2 64 0.53 19 0.79 0.66 0.54 1.000 31 .032 82 -0.13 0.02 -0.00 0.55 0.38 0.21 17.46 1 72 0.54 19 0.79 0.66 0.54 1.000 32 .033 55 -0.10 0.03 0.01 0.60 0.46 0.23 17.948 2 47 0.51 20 0.79 0.66 0.54 1.000 33 .034 57 -0.11 -0.02 -0.00 0.36 0.33 0.22 19.096 2 70 0.46 18 0.79 0.66 0.54 1.000 34 .035 77 -0.01 0.01 0.00 0.56 0.45 0.17 71.06 3 64 0.56 18 0.79 0.66 0.54 1.000 35 .036 72 -0.01 0.02 0.01 0.45 0.29 0.17 24.512 2 57 0.52 19 0.79 0.66 0.54 1.000 36 .037 71 -0.07 0.01 0.05 0.46 0.35 0.20 23.04 2 55 0.54 18 0.79 0.66 0.54 1.000 37 .038 71 -0.04 -0.05 0.01 0.43 0.36 0.21 20.808 2 63 0.52 18 0.79 0.66 0.54 1.000 38 .039 60 0.01 -0.05 0.03 0.36 0.37 0.22 40.608 3 43 0.57 18 0.79 0.66 0.54 1.000 39 .040 77 -0.03 0.07 0.01 0.55 0.43 0.18 49.542 3 66 0.53 20 0.79 0.66 0.54 1.000 Background pixels updated = 85.38% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 60 0.03 -0.01 -0.04 0.44 0.34 0.21 14.912 2 70 0.44 19 0.79 0.66 0.54 1.000 41 .042 60 -0.05 -0.17 -0.00 0.47 0.36 0.19 17.933 2 62 0.48 19 0.79 0.66 0.54 1.000 42 .043 65 0.04 -0.02 0.02 0.50 0.37 0.18 18.974 1 69 0.49 17 0.79 0.66 0.54 1.000 43 .044 76 -0.11 0.08 -0.06 0.56 0.59 0.23 18.229 2 72 0.53 19 0.79 0.66 0.54 1.000 44 .045 65 -0.02 0.05 0.01 0.40 0.38 0.18 27.077 3 57 0.58 18 0.79 0.66 0.54 1.000 45 .046 79 -0.13 0.05 -0.01 0.45 0.36 0.21 24.912 2 62 0.54 20 0.79 0.66 0.54 1.000 46 .047 70 -0.01 0.02 0.02 0.46 0.44 0.20 35.705 3 60 0.54 19 0.79 0.66 0.54 1.000 47 .048 69 0.00 -0.09 0.01 0.48 0.36 0.21 26.429 2 64 0.53 18 0.79 0.66 0.55 1.000 48 .049 54 -0.04 -0.01 -0.02 0.36 0.32 0.21 25.059 2 54 0.53 18 0.79 0.66 0.55 1.000 49 .050 71 -0.15 0.04 0.03 0.49 0.47 0.18 17.817 2 66 0.52 19 0.79 0.66 0.55 1.000 50 .051 71 -0.12 0.06 -0.02 0.68 0.43 0.19 26.419 2 52 0.53 21 0.79 0.66 0.55 1.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.997245; Maximum = 0.0161186 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 3 3 3 2 2 2 1 0 1 1 1 1 1 1 1 0 1 2 3 3 3 3 2 2 1 2 5 6 8 8 7 5 4 2 0 1 1 2 2 1 1 1 0 1 3 5 6 7 5 3 2 1 3 6 10 16 18 14 8 5 2 0 1 2 3 3 2 1 1 0 1 4 7 12 13 9 5 2 1 3 8 16 30 36 26 12 5 2 0 1 2 3 4 3 1 1 0 1 4 8 15 18 12 5 2 1 3 8 19 39 49 34 14 5 2 0 1 2 3 3 2 1 1 0 1 4 7 12 15 10 4 2 1 3 7 16 31 38 27 12 5 2 0 1 1 2 2 1 1 1 0 1 3 4 6 7 5 3 2 1 2 6 9 16 18 14 7 4 2 0 1 1 1 1 1 1 1 0 1 2 2 3 3 3 2 2 1 2 5 6 7 8 7 5 4 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 2 3 3 3 2 2 1 !Averaged profile: Section 4->6 1 3 4 4 4 4 3 3 1 2 4 4 5 5 4 4 3 2 2 3 4 4 4 4 4 3 2 3 7 9 11 12 10 8 6 3 4 8 10 13 15 13 10 8 4 3 7 9 11 13 12 9 7 3 4 9 15 25 30 24 14 8 3 4 10 16 28 36 30 17 10 4 4 8 13 23 31 27 17 9 4 4 11 23 48 63 47 22 9 3 4 12 26 55 76 61 29 11 4 4 10 20 44 64 54 27 11 4 4 12 28 62 83 61 26 9 3 4 13 31 71100 77 34 12 4 4 11 24 57 83 68 31 11 4 4 11 24 49 65 47 20 8 3 4 12 26 56 77 59 26 10 4 4 10 20 45 64 51 24 10 4 3 8 14 24 30 23 12 7 3 4 9 16 28 36 28 15 8 4 3 8 13 23 30 25 14 8 4 3 7 8 11 12 10 7 6 3 3 8 10 12 14 12 9 7 3 3 7 8 11 12 10 8 7 3 1 3 4 4 4 4 3 3 1 2 4 4 5 5 4 4 3 2 1 3 4 4 4 4 3 3 2 !Averaged profile: Section 7->9 1 2 3 3 3 3 3 2 1 1 1 1 1 2 2 2 1 1 0 0 0 0 1 1 1 0 0 3 5 6 7 9 8 7 5 2 1 2 3 3 4 4 3 2 1 0 1 1 1 1 1 1 1 0 3 6 8 14 19 18 12 7 3 1 3 3 5 7 8 5 3 1 1 1 1 1 2 2 2 1 0 3 7 12 25 38 34 18 8 3 2 3 5 9 14 14 8 4 1 1 1 1 2 3 3 2 1 0 3 7 14 32 49 42 21 8 3 2 4 6 11 18 17 9 4 2 1 1 2 3 4 4 2 1 1 3 7 12 26 38 32 16 7 3 2 3 5 9 14 13 7 4 2 1 1 1 2 3 3 2 1 1 3 6 9 14 19 16 9 6 3 2 3 4 6 7 7 4 3 2 1 1 1 2 2 2 1 1 1 3 5 6 7 8 7 6 5 3 1 3 3 3 4 3 3 3 2 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 2 2 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 Orientation least squares, component 1 (159 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 159 0 159 7.7087 0.7537 5.284 56.260 A B C Alpha Beta Gamma Vol 23.4448 25.8884 24.3060 90.000 105.470 90.000 14218.03 0.0165 0.0104 0.0121 0.000 0.019 0.000 23.61 Corrected for goodness of fit: 0.0320 0.0202 0.0234 0.000 0.037 0.000 45.71 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.232 152.413 67.427 Goniometer zeros (deg): 0.0000 -0.0428 0.0000 0.0056 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.879 0.307 0.058 0.300 0.567 0.134 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.15772e+003 1.73263e+003 1.94 2 0 Integration ============================= 04/06/05 10:35:53 Unsorted reflections will be written to: C:\frames\klat083\work\unsorted.raw Spatially corrected beam center: 258.30 261.21 No reference intensity correction will be made Input monochromator 2Th, roll (deg): 12.17 0.00 Input X,Y,Z spot spread (deg): 0.660 0.660 0.430 Scale for orientation update length: 1.000E+00 #Frames running average for orientation update: 9 Frames between full refinements of orientation: 50 N, where every Nth strong spot included in LS: 1 Pixel spacing (deg): 0.114 Profile X,Y,Z spacing (deg): 0.114 0.114 0.300 Profile convolver halfwidth: 2.0 2.0 3.0 Profile convolver expansion: 0.863 0.863 2.093 Rescan threshold is top of A/D conversion range Background pixels updated = 85.50% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.78 0.67 0.55 1.000 1 .002 12 0.26 0.19 0.09 0.66 0.53 0.13 15.227 3 83 0.53 12 0.78 0.67 0.55 1.000 2 .003 58 0.02 0.01 0.05 0.52 0.42 0.19 20.315 3 60 0.55 18 0.78 0.67 0.55 1.000 3 .004 60 0.01 0.09 0.03 0.47 0.36 0.20 30.948 5 55 0.62 18 0.78 0.66 0.55 1.000 4 .005 71 0.06 -0.06 -0.02 0.40 0.35 0.20 32.078 5 52 0.63 17 0.78 0.65 0.55 1.000 5 .006 81 0.06 0.02 -0.02 0.43 0.46 0.19 21.149 4 53 0.57 19 0.78 0.66 0.55 1.000 6 .007 69 0.00 -0.04 0.03 0.48 0.40 0.18 19.149 3 62 0.53 18 0.78 0.66 0.55 1.000 7 .008 60 -0.07 -0.09 -0.01 0.52 0.47 0.20 19.51 4 58 0.60 18 0.78 0.65 0.55 1.000 8 .009 70 -0.09 -0.01 0.01 0.45 0.37 0.20 17.355 3 59 0.53 20 0.78 0.65 0.55 1.000 9 .010 67 -0.11 0.02 -0.03 0.48 0.41 0.19 12.745 2 67 0.55 19 0.78 0.66 0.55 1.000 10 .011 68 0.01 -0.05 0.04 0.50 0.42 0.20 25.814 4 56 0.56 17 0.78 0.66 0.55 1.000 11 .012 69 -0.05 0.00 -0.00 0.39 0.35 0.21 9.3166 2 65 0.52 19 0.78 0.66 0.55 1.000 12 .013 72 -0.05 -0.04 0.01 0.49 0.42 0.23 13.712 2 68 0.51 18 0.78 0.66 0.55 1.000 13 .014 57 -0.08 0.02 -0.04 0.45 0.34 0.18 15.236 3 56 0.58 19 0.78 0.66 0.55 1.000 14 .015 65 0.05 0.03 0.03 0.51 0.37 0.21 17.991 2 62 0.52 18 0.78 0.66 0.55 1.000 15 .016 81 -0.08 -0.08 -0.03 0.50 0.41 0.18 18.051 3 57 0.57 18 0.78 0.66 0.55 1.000 16 .017 61 -0.02 -0.05 0.05 0.49 0.39 0.22 10.715 2 64 0.55 18 0.78 0.66 0.55 1.000 17 .018 76 -0.04 -0.01 -0.02 0.48 0.39 0.18 33.349 3 66 0.51 18 0.78 0.66 0.55 1.000 18 .019 58 -0.01 0.02 0.04 0.54 0.36 0.21 11.525 2 66 0.47 18 0.78 0.65 0.55 1.000 19 .020 75 -0.06 0.01 0.01 0.50 0.39 0.20 11.027 2 72 0.51 18 0.78 0.65 0.55 1.000 Background pixels updated = 84.79% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 61 -0.11 -0.08 -0.04 0.49 0.48 0.23 13.994 2 62 0.48 20 0.78 0.65 0.55 1.000 21 .022 64 -0.11 0.03 0.01 0.46 0.42 0.21 10.428 2 64 0.53 19 0.78 0.65 0.55 1.000 22 .023 72 -0.09 -0.06 0.02 0.40 0.38 0.21 22.945 4 61 0.57 19 0.78 0.65 0.55 1.000 23 .024 64 -0.00 0.06 -0.01 0.52 0.46 0.20 9.9216 2 64 0.46 17 0.78 0.65 0.55 1.000 24 .025 62 -0.05 0.00 -0.02 0.51 0.52 0.20 18.905 3 61 0.55 19 0.78 0.66 0.55 1.000 25 .026 73 -0.03 -0.02 0.01 0.44 0.41 0.20 11.516 2 53 0.58 20 0.78 0.67 0.55 1.000 26 .027 66 -0.15 0.01 0.01 0.41 0.43 0.22 13.498 2 47 0.56 17 0.78 0.67 0.55 1.000 27 .028 69 -0.06 -0.03 0.06 0.48 0.42 0.22 17.691 3 52 0.60 18 0.78 0.67 0.55 1.000 28 .029 70 -0.04 0.02 -0.00 0.52 0.35 0.22 12.866 2 64 0.48 18 0.78 0.67 0.55 1.000 29 .030 66 -0.08 -0.07 -0.01 0.42 0.40 0.21 7.3047 2 67 0.45 17 0.78 0.67 0.55 1.000 30 .031 60 0.03 0.06 -0.04 0.44 0.38 0.21 12.287 2 67 0.53 19 0.78 0.67 0.55 1.000 31 .032 80 -0.13 -0.01 -0.02 0.54 0.38 0.21 9.3078 2 69 0.54 19 0.78 0.67 0.55 1.000 32 .033 51 -0.09 0.00 0.01 0.50 0.40 0.22 9.7895 2 65 0.51 20 0.78 0.67 0.55 1.000 33 .034 55 -0.07 -0.03 -0.00 0.36 0.33 0.22 9.1728 2 76 0.45 18 0.78 0.67 0.55 1.000 34 .035 76 0.01 0.02 0.00 0.51 0.41 0.17 35.542 3 63 0.56 18 0.78 0.67 0.55 1.000 35 .036 71 -0.01 -0.01 0.00 0.46 0.32 0.17 11.94 2 61 0.53 19 0.78 0.67 0.55 1.000 36 .037 68 -0.06 -0.02 0.06 0.44 0.33 0.20 12.095 2 57 0.55 17 0.78 0.67 0.55 1.000 37 .038 70 -0.02 -0.05 -0.01 0.44 0.36 0.20 11.104 2 66 0.52 18 0.78 0.67 0.55 1.000 38 .039 59 0.03 -0.05 0.04 0.36 0.37 0.21 20.461 3 46 0.58 18 0.78 0.67 0.55 1.000 39 .040 77 -0.04 0.08 0.01 0.55 0.43 0.18 24.029 3 66 0.53 20 0.78 0.67 0.55 1.000 Background pixels updated = 85.30% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 59 0.01 -0.04 -0.03 0.47 0.34 0.22 7.0137 2 75 0.45 19 0.78 0.67 0.55 1.000 41 .042 61 -0.04 -0.15 -0.01 0.44 0.35 0.20 9.9314 2 61 0.50 19 0.78 0.67 0.55 1.000 42 .043 59 0.05 -0.04 0.01 0.49 0.40 0.18 10.479 2 73 0.48 17 0.78 0.67 0.55 1.000 43 .044 75 -0.11 0.06 -0.08 0.58 0.60 0.24 8.2031 2 72 0.53 19 0.78 0.67 0.55 1.000 44 .045 64 0.01 0.04 -0.01 0.43 0.36 0.18 13.567 3 58 0.58 18 0.78 0.67 0.55 1.000 45 .046 77 -0.12 0.05 -0.00 0.48 0.36 0.22 10.437 2 66 0.53 20 0.78 0.67 0.55 1.000 46 .047 67 0.01 0.01 0.01 0.43 0.44 0.20 20.484 3 57 0.56 20 0.78 0.67 0.55 1.000 47 .048 68 0.02 -0.08 0.01 0.53 0.38 0.21 12.902 2 63 0.51 18 0.78 0.67 0.55 1.000 48 .049 55 -0.04 -0.01 -0.02 0.39 0.31 0.21 12.871 2 58 0.56 18 0.78 0.67 0.55 1.000 49 .050 67 -0.12 -0.03 0.04 0.44 0.37 0.18 9.4942 2 64 0.51 19 0.78 0.67 0.55 1.000 Orientation least squares, component 1 (150 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 150 0 150 7.7053 0.7534 5.287 56.291 A B C Alpha Beta Gamma Vol 23.4185 25.8818 24.2943 90.000 105.500 90.000 14189.50 0.0173 0.0110 0.0127 0.000 0.020 0.000 24.64 Corrected for goodness of fit: 0.0304 0.0193 0.0223 0.000 0.036 0.000 43.35 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.212 152.415 67.414 Goniometer zeros (deg): 0.0000 -0.0287 0.0000 -0.0095 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.991 0.310 0.058 0.301 0.567 0.206 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.65934e+003 1.34650e+003 1.76 3 0 Background pixels updated = 84.56% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 50 .051 70 -0.12 0.04 -0.02 0.71 0.43 0.21 12.767 2 57 0.53 21 0.78 0.67 0.55 1.000 51 .052 65 -0.10 0.08 -0.05 0.46 0.36 0.21 13.038 3 68 0.53 17 0.78 0.67 0.55 1.000 52 .053 71 -0.08 0.05 0.02 0.36 0.27 0.17 9.6216 2 62 0.57 19 0.78 0.67 0.55 1.000 53 .054 76 -0.04 0.05 -0.01 0.38 0.41 0.20 12.914 2 62 0.57 19 0.78 0.67 0.55 1.000 54 .055 63 -0.01 -0.07 0.02 0.52 0.34 0.22 9.4074 2 60 0.55 21 0.78 0.67 0.55 1.000 55 .056 61 -0.01 0.07 0.03 0.50 0.42 0.20 9.7883 2 69 0.47 18 0.78 0.67 0.55 1.000 56 .057 72 -0.13 0.02 0.00 0.47 0.36 0.19 12.456 2 63 0.56 19 0.78 0.67 0.55 1.000 57 .058 66 -0.02 0.04 -0.04 0.43 0.43 0.19 10.89 2 68 0.50 19 0.78 0.66 0.55 1.000 58 .059 62 -0.07 -0.01 -0.02 0.49 0.33 0.19 18.216 4 63 0.56 20 0.78 0.66 0.55 1.000 59 .060 82 -0.04 0.05 -0.00 0.44 0.39 0.21 14.747 2 67 0.52 17 0.78 0.66 0.55 1.000 Background pixels updated = 84.72% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 60 .061 66 -0.07 -0.05 -0.04 0.46 0.52 0.22 8.3434 2 74 0.44 19 0.78 0.66 0.55 1.000 61 .062 70 -0.09 0.03 -0.03 0.49 0.39 0.22 19.141 3 77 0.46 18 0.78 0.66 0.55 1.000 62 .063 63 -0.07 0.06 -0.02 0.65 0.43 0.20 21.695 4 57 0.58 20 0.78 0.66 0.55 1.000 63 .064 64 -0.04 0.06 0.02 0.58 0.33 0.19 15.966 3 61 0.57 18 0.78 0.66 0.55 1.000 64 .065 71 -0.07 0.01 0.04 0.41 0.37 0.19 14.716 2 56 0.57 18 0.78 0.66 0.55 1.000 65 .066 67 -0.09 -0.01 -0.06 0.41 0.38 0.21 10.188 2 75 0.50 19 0.78 0.66 0.55 1.000 66 .067 71 -0.12 0.04 -0.06 0.47 0.44 0.19 11.007 2 49 0.58 18 0.78 0.66 0.55 1.000 67 .068 67 -0.14 0.09 -0.03 0.47 0.41 0.24 4.3443 1 72 0.41 18 0.78 0.66 0.55 1.000 68 .069 63 -0.13 -0.03 -0.04 0.53 0.37 0.22 10.66 2 63 0.53 19 0.78 0.66 0.55 1.000 69 .070 75 -0.07 -0.03 -0.02 0.54 0.39 0.20 10.978 2 67 0.51 19 0.78 0.66 0.55 1.000 70 .071 63 -0.09 -0.11 -0.01 0.47 0.42 0.18 10.513 2 60 0.53 18 0.78 0.66 0.55 1.000 71 .072 70 -0.09 -0.00 -0.01 0.47 0.38 0.18 10.67 2 67 0.50 18 0.78 0.66 0.55 1.000 72 .073 61 -0.07 0.01 0.04 0.45 0.34 0.20 6.1296 1 77 0.46 18 0.78 0.66 0.55 1.000 73 .074 68 -0.05 0.00 0.00 0.49 0.36 0.20 25.215 3 71 0.51 17 0.78 0.66 0.55 1.000 74 .075 60 -0.18 0.13 -0.02 0.51 0.44 0.19 14.769 2 58 0.57 19 0.78 0.66 0.55 1.000 75 .076 71 0.06 0.04 0.00 0.49 0.38 0.23 7.7121 2 68 0.50 19 0.78 0.66 0.55 1.000 76 .077 62 0.02 -0.06 0.05 0.42 0.39 0.20 6.6455 1 71 0.50 18 0.78 0.66 0.55 1.000 77 .078 68 -0.13 -0.04 -0.02 0.69 0.44 0.23 4.7582 1 74 0.45 19 0.78 0.66 0.55 1.000 78 .079 66 -0.08 0.07 0.00 0.42 0.37 0.22 25.557 4 56 0.59 18 0.78 0.66 0.55 1.000 79 .080 69 -0.07 0.05 -0.01 0.44 0.37 0.20 9.9343 2 54 0.53 17 0.78 0.66 0.55 1.000 Background pixels updated = 84.18% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 80 .081 52 0.06 -0.03 -0.03 0.48 0.43 0.20 10.558 2 65 0.52 18 0.78 0.66 0.55 1.000 81 .082 70 -0.07 0.03 -0.03 0.55 0.51 0.22 9.575 2 60 0.49 18 0.78 0.66 0.55 1.000 82 .083 71 -0.18 -0.02 0.02 0.65 0.40 0.20 9.9955 2 59 0.52 18 0.78 0.66 0.55 1.000 83 .084 61 -0.04 0.10 0.03 0.49 0.40 0.20 10.301 2 52 0.48 18 0.78 0.67 0.55 1.000 84 .085 64 -0.04 0.08 0.02 0.56 0.44 0.19 17.419 3 72 0.45 17 0.78 0.67 0.55 1.000 85 .086 63 0.03 0.06 0.00 0.46 0.41 0.21 8.4023 2 67 0.42 19 0.78 0.67 0.55 1.000 86 .087 53 -0.11 0.10 0.01 0.44 0.40 0.17 12.21 2 58 0.54 18 0.78 0.67 0.55 1.000 87 .088 76 -0.15 0.07 0.04 0.48 0.48 0.21 15.611 2 59 0.55 19 0.78 0.67 0.55 1.000 88 .089 81 0.01 0.06 0.03 0.39 0.33 0.21 9.8639 2 57 0.55 19 0.78 0.67 0.55 1.000 89 .090 76 -0.15 0.07 0.01 0.47 0.34 0.21 16.583 3 57 0.55 18 0.78 0.67 0.55 1.000 90 .091 56 -0.12 0.13 -0.03 0.46 0.41 0.22 10.346 2 45 0.53 17 0.78 0.67 0.55 1.000 91 .092 79 -0.18 -0.03 -0.00 0.56 0.39 0.21 20.503 3 57 0.55 19 0.78 0.67 0.55 1.000 92 .093 66 -0.12 0.08 0.02 0.49 0.42 0.20 11.211 2 65 0.48 19 0.78 0.67 0.55 1.000 93 .094 61 -0.12 0.12 0.05 0.44 0.38 0.22 12.592 2 54 0.59 19 0.78 0.67 0.55 1.000 94 .095 68 -0.12 0.10 0.04 0.59 0.49 0.22 9.3665 2 66 0.50 17 0.78 0.67 0.55 1.000 95 .096 78 -0.08 0.03 0.03 0.46 0.43 0.19 17.002 3 55 0.60 21 0.78 0.67 0.56 1.000 96 .097 65 -0.04 0.00 -0.00 0.39 0.36 0.19 11.112 2 63 0.50 19 0.78 0.67 0.56 1.000 97 .098 74 -0.09 -0.06 -0.05 0.47 0.35 0.19 10.353 2 66 0.45 18 0.78 0.67 0.56 1.000 98 .099 60 -0.02 0.04 0.07 0.48 0.36 0.22 12.007 3 62 0.53 19 0.78 0.67 0.56 1.000 99 .100 76 -0.06 0.02 -0.02 0.50 0.36 0.20 12.724 3 62 0.51 19 0.78 0.67 0.56 1.000 Orientation least squares, component 1 (266 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 266 0 266 8.6802 0.7531 4.693 56.314 A B C Alpha Beta Gamma Vol 23.4095 25.8753 24.2918 90.000 105.472 90.000 14181.03 0.0101 0.0072 0.0077 0.000 0.011 0.000 14.69 Corrected for goodness of fit: 0.0151 0.0108 0.0115 0.000 0.017 0.000 21.97 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.361 152.420 67.454 Goniometer zeros (deg): 0.0000 -0.1050 0.0000 -0.0806 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.121 -0.127 0.055 0.258 0.659 0.212 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.61831e+003 1.75193e+003 1.50 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap01.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.998016; Maximum = 0.0158064 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 2 2 3 2 2 2 1 0 1 1 1 1 1 1 1 0 1 2 2 3 3 3 2 2 1 2 4 5 7 7 6 5 4 2 0 1 1 1 1 1 1 1 0 1 2 4 6 6 5 3 2 1 2 5 9 14 17 12 7 4 2 0 1 1 2 3 2 1 1 0 1 3 6 11 13 9 4 2 1 3 7 14 28 35 25 11 5 2 0 1 2 3 4 3 1 1 0 1 3 8 15 18 12 5 2 1 2 7 18 38 49 34 14 6 2 0 1 2 3 3 2 1 1 0 1 3 7 13 15 11 5 2 1 3 7 16 32 40 28 12 5 2 0 1 1 2 2 1 1 0 0 1 3 4 7 8 6 3 2 1 3 6 10 17 20 14 7 4 2 0 1 1 1 1 1 0 0 0 1 2 3 3 3 3 2 1 1 2 5 6 8 8 6 4 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 2 3 3 3 2 1 1 1 !Averaged profile: Section 4->6 2 3 3 4 4 4 3 3 2 2 4 4 5 5 4 4 3 2 2 4 4 4 4 4 4 3 1 3 6 8 10 12 10 7 6 3 4 8 9 12 14 12 9 7 4 3 7 9 11 13 12 9 6 3 4 8 13 23 28 22 12 7 3 4 9 15 27 35 29 16 9 4 4 8 13 22 31 27 16 8 3 4 10 22 46 61 46 21 8 3 5 12 25 54 75 59 27 11 4 4 11 20 44 65 54 27 11 4 4 11 28 62 83 61 26 9 3 5 13 31 72100 77 34 13 5 4 12 25 58 85 69 32 12 5 4 11 24 51 67 49 21 9 3 5 12 27 58 79 60 27 12 5 4 11 21 47 66 53 25 12 5 4 9 15 26 32 24 12 6 3 4 10 17 30 38 29 15 8 4 4 9 14 24 32 26 14 9 4 3 7 9 12 12 10 6 5 2 4 8 10 13 15 12 8 6 3 4 7 9 11 13 12 8 7 3 2 4 4 5 4 4 2 2 1 2 4 5 5 5 5 4 3 1 2 4 4 5 5 5 4 3 1 !Averaged profile: Section 7->9 1 3 3 3 4 4 3 2 1 1 1 2 2 2 2 2 1 0 0 1 1 1 1 1 1 0 0 3 5 7 8 9 9 7 5 2 1 3 3 4 4 5 4 2 1 1 1 1 1 2 2 1 1 0 3 7 9 14 20 19 12 6 3 2 3 4 6 8 8 6 3 1 1 1 1 2 2 2 2 1 0 4 8 13 26 40 35 19 8 3 2 4 5 10 16 15 9 4 2 1 2 2 2 4 4 2 1 1 4 9 15 33 51 44 22 10 4 2 4 6 13 20 18 10 5 2 1 2 2 3 4 4 3 2 1 4 8 13 27 40 33 17 9 4 2 4 5 10 16 14 8 5 2 1 2 2 2 4 3 2 2 1 3 7 9 15 20 17 10 7 4 2 4 4 6 9 8 5 4 2 1 1 1 2 2 2 2 1 1 3 6 6 8 10 9 7 6 3 2 3 3 4 5 5 4 3 2 1 1 1 1 2 2 1 1 1 1 3 3 3 4 4 4 3 1 1 1 1 1 2 2 2 2 1 0 1 0 1 1 1 1 1 0 Background pixels updated = 83.73% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 100 .101 55 -0.01 0.06 0.01 0.40 0.44 0.22 18.264 3 62 0.50 17 0.78 0.67 0.56 1.000 101 .102 56 -0.07 -0.03 0.02 0.47 0.51 0.21 23.979 4 61 0.48 20 0.78 0.67 0.56 1.000 102 .103 78 -0.05 -0.00 0.01 0.46 0.39 0.18 10.847 2 55 0.57 20 0.78 0.67 0.56 1.000 103 .104 65 -0.08 0.06 -0.03 0.51 0.36 0.20 10.538 2 60 0.49 17 0.78 0.67 0.56 1.000 104 .105 61 -0.15 -0.03 -0.02 0.48 0.41 0.21 8.8614 2 61 0.47 19 0.78 0.67 0.56 1.000 105 .106 61 -0.11 0.01 0.01 0.49 0.37 0.21 8.4365 2 67 0.47 17 0.78 0.67 0.56 1.000 106 .107 62 -0.12 -0.00 -0.08 0.49 0.35 0.22 11.91 2 61 0.54 19 0.78 0.67 0.56 1.000 107 .108 74 -0.18 0.12 -0.06 0.50 0.35 0.21 16.224 3 57 0.53 19 0.78 0.67 0.56 1.000 108 .109 72 -0.00 0.10 0.01 0.45 0.40 0.20 16.059 3 56 0.52 18 0.78 0.67 0.56 1.000 109 .110 71 -0.08 0.01 0.01 0.54 0.40 0.23 23.649 3 61 0.53 19 0.78 0.67 0.56 1.000 110 .111 72 -0.07 0.06 -0.02 0.44 0.43 0.20 12.167 2 53 0.54 18 0.78 0.67 0.56 1.000 111 .112 75 -0.04 0.08 0.01 0.45 0.41 0.18 9.2604 2 71 0.52 18 0.78 0.67 0.56 1.000 112 .113 67 -0.16 -0.01 -0.03 0.53 0.39 0.19 11.533 2 60 0.52 18 0.78 0.67 0.56 1.000 113 .114 66 0.01 -0.01 -0.02 0.41 0.39 0.20 5.6843 1 73 0.45 19 0.78 0.67 0.56 1.000 114 .115 68 -0.10 0.10 -0.04 0.52 0.42 0.23 19.144 3 72 0.48 19 0.78 0.67 0.56 1.000 115 .116 61 -0.03 0.06 0.04 0.53 0.39 0.23 6.0953 1 74 0.43 19 0.78 0.67 0.56 1.000 116 .117 69 -0.16 0.03 0.00 0.53 0.41 0.20 8.8636 2 62 0.49 20 0.78 0.67 0.56 1.000 117 .118 77 -0.05 0.09 -0.01 0.49 0.46 0.22 14.523 3 64 0.54 19 0.78 0.67 0.56 1.000 118 .119 61 0.04 -0.01 -0.02 0.48 0.38 0.22 14.376 2 75 0.47 18 0.79 0.67 0.56 1.000 119 .120 54 -0.07 0.08 -0.00 0.54 0.39 0.21 13.175 3 65 0.53 19 0.79 0.67 0.56 1.000 Background pixels updated = 83.57% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 120 .121 66 0.03 0.03 -0.01 0.50 0.31 0.21 12.254 3 52 0.55 20 0.79 0.67 0.56 1.000 121 .122 59 -0.02 0.02 -0.03 0.51 0.41 0.19 12.867 3 59 0.50 18 0.79 0.67 0.56 1.000 122 .123 70 -0.08 0.07 -0.04 0.52 0.42 0.21 11.183 2 73 0.45 18 0.79 0.67 0.56 1.000 123 .124 64 -0.00 0.05 0.03 0.43 0.37 0.21 11.981 3 61 0.56 20 0.79 0.67 0.56 1.000 124 .125 85 -0.11 0.06 -0.01 0.58 0.40 0.20 6.8476 2 65 0.50 18 0.79 0.67 0.56 1.000 125 .126 73 -0.03 0.07 -0.02 0.52 0.42 0.22 4.6307 1 74 0.46 18 0.79 0.67 0.56 1.000 126 .127 60 -0.07 -0.01 0.03 0.50 0.34 0.19 6.0151 1 68 0.48 19 0.79 0.67 0.56 1.000 127 .128 66 -0.08 -0.02 0.05 0.47 0.36 0.18 8.0439 1 70 0.51 17 0.79 0.67 0.56 1.000 128 .129 79 -0.07 0.05 0.04 0.44 0.40 0.21 14.515 3 62 0.52 19 0.79 0.67 0.56 1.000 129 .130 63 -0.09 0.05 0.02 0.44 0.42 0.18 11.831 2 65 0.47 18 0.79 0.67 0.56 1.000 130 .131 76 -0.09 0.06 0.05 0.50 0.41 0.23 22.61 4 58 0.54 19 0.79 0.67 0.56 1.000 131 .132 54 -0.02 0.01 0.01 0.62 0.38 0.22 9.9752 2 61 0.46 17 0.79 0.67 0.56 1.000 132 .133 68 -0.09 -0.00 0.01 0.49 0.41 0.17 14.773 3 44 0.51 18 0.79 0.67 0.56 1.000 133 .134 59 -0.15 0.02 0.02 0.53 0.39 0.21 12.598 3 42 0.53 18 0.79 0.67 0.56 1.000 134 .135 56 -0.06 0.03 -0.01 0.46 0.34 0.17 17.091 3 54 0.53 17 0.79 0.67 0.56 1.000 135 .136 58 -0.21 -0.00 0.02 0.57 0.42 0.21 9.8151 2 72 0.49 20 0.79 0.67 0.56 1.000 136 .137 79 -0.05 0.10 0.02 0.54 0.41 0.20 8.0745 2 67 0.45 18 0.79 0.67 0.56 1.000 137 .138 88 -0.06 0.05 0.03 0.48 0.38 0.24 12.079 3 53 0.55 19 0.79 0.67 0.56 1.000 138 .139 66 -0.01 0.02 -0.01 0.37 0.34 0.21 12.764 3 52 0.57 18 0.79 0.67 0.56 1.000 139 .140 75 -0.01 -0.03 -0.05 0.39 0.37 0.19 8.8787 2 61 0.49 19 0.79 0.67 0.56 1.000 Background pixels updated = 83.57% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 140 .141 80 -0.03 0.05 0.01 0.49 0.39 0.21 15.085 3 44 0.57 20 0.79 0.67 0.56 1.000 141 .142 54 -0.06 0.02 0.01 0.52 0.39 0.19 9.2086 2 50 0.49 20 0.79 0.67 0.56 1.000 142 .143 71 -0.13 0.07 -0.00 0.49 0.35 0.20 10.48 2 54 0.49 18 0.79 0.67 0.56 1.000 143 .144 59 -0.10 0.07 0.01 0.45 0.41 0.22 16.865 3 47 0.55 17 0.79 0.67 0.56 1.000 144 .145 69 -0.09 -0.02 -0.06 0.54 0.44 0.23 9.5751 2 59 0.50 18 0.79 0.67 0.56 1.000 145 .146 59 -0.09 -0.07 0.00 0.42 0.39 0.22 15.794 3 42 0.54 18 0.79 0.67 0.56 1.000 146 .147 48 -0.04 0.07 -0.00 0.52 0.40 0.21 8.9786 2 63 0.47 18 0.79 0.67 0.56 1.000 147 .148 74 -0.09 0.06 -0.01 0.50 0.36 0.19 10.208 2 54 0.52 18 0.79 0.67 0.56 1.000 148 .149 73 -0.01 -0.06 0.00 0.44 0.36 0.20 8.2556 2 53 0.48 20 0.79 0.67 0.56 1.000 149 .150 74 -0.11 0.01 -0.04 0.45 0.35 0.23 8.081 2 59 0.48 19 0.79 0.67 0.56 1.000 Orientation least squares, component 1 (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 375 0 375 8.8487 0.7527 4.603 56.342 A B C Alpha Beta Gamma Vol 23.3987 25.8713 24.2896 90.000 105.431 90.000 14173.77 0.0069 0.0055 0.0056 0.000 0.008 0.000 10.40 Corrected for goodness of fit: 0.0104 0.0084 0.0084 0.000 0.012 0.000 15.78 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.485 152.421 67.508 Goniometer zeros (deg): 0.0000 -0.1622 0.0000 -0.0888 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.199 -0.275 0.052 0.246 0.690 0.190 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.90737e+003 2.55612e+003 1.52 3 0 Background pixels updated = 84.74% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 150 .151 72 -0.10 0.03 -0.01 0.43 0.37 0.21 13.859 3 58 0.54 20 0.79 0.67 0.56 1.000 151 .152 77 -0.02 0.12 -0.05 0.49 0.34 0.19 6.8196 1 70 0.47 19 0.79 0.67 0.56 1.000 152 .153 63 -0.05 0.15 0.03 0.48 0.42 0.20 11.372 2 57 0.56 21 0.79 0.67 0.56 1.000 153 .154 81 -0.11 -0.05 0.01 0.62 0.44 0.19 13.042 2 62 0.49 19 0.79 0.67 0.56 1.000 154 .155 57 -0.19 0.11 -0.05 0.65 0.40 0.23 8.3245 2 68 0.49 17 0.79 0.67 0.56 1.000 155 .156 66 -0.03 0.06 -0.02 0.42 0.38 0.19 10.016 2 64 0.47 18 0.79 0.67 0.56 1.000 156 .157 60 -0.11 -0.00 -0.01 0.46 0.37 0.24 10.28 2 55 0.55 17 0.79 0.67 0.56 1.000 157 .158 46 0.01 0.10 0.03 0.38 0.39 0.21 11.989 2 61 0.46 20 0.79 0.67 0.56 1.000 158 .159 77 -0.14 0.15 0.02 0.38 0.45 0.22 13.596 3 49 0.54 19 0.79 0.67 0.56 1.000 159 .160 74 -0.03 -0.01 0.01 0.46 0.34 0.21 9.4801 2 50 0.47 19 0.79 0.67 0.56 1.000 Background pixels updated = 84.98% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 160 .161 78 -0.05 0.04 -0.01 0.54 0.33 0.19 12.476 3 58 0.52 20 0.79 0.67 0.56 1.000 161 .162 74 -0.19 0.05 -0.02 0.52 0.46 0.22 16.704 3 62 0.52 19 0.79 0.67 0.56 1.000 162 .163 69 -0.10 0.11 0.01 0.49 0.40 0.21 14.699 2 74 0.49 17 0.79 0.67 0.56 1.000 163 .164 69 -0.09 -0.02 -0.06 0.53 0.40 0.20 8.7261 2 61 0.49 18 0.79 0.67 0.56 1.000 164 .165 70 -0.11 0.06 0.01 0.55 0.47 0.21 7.0802 2 66 0.48 18 0.79 0.67 0.56 1.000 165 .166 60 -0.13 0.09 0.00 0.46 0.51 0.21 21.574 4 63 0.56 17 0.79 0.67 0.56 1.000 166 .167 61 -0.06 0.07 0.02 0.49 0.34 0.20 10.547 2 62 0.55 18 0.79 0.67 0.56 1.000 167 .168 55 -0.09 0.11 -0.03 0.47 0.42 0.21 8.4273 2 60 0.54 19 0.79 0.67 0.56 1.000 168 .169 76 -0.20 0.07 -0.02 0.66 0.41 0.21 11.171 2 64 0.44 18 0.79 0.67 0.56 1.000 169 .170 70 -0.08 0.08 0.00 0.59 0.37 0.19 11.314 2 50 0.54 18 0.79 0.67 0.56 1.000 170 .171 78 0.01 0.10 0.00 0.41 0.38 0.21 16.173 2 65 0.50 18 0.79 0.67 0.56 1.000 171 .172 69 0.02 0.09 -0.00 0.52 0.38 0.18 10.428 2 54 0.50 19 0.79 0.67 0.56 1.000 172 .173 76 -0.06 -0.03 -0.01 0.43 0.40 0.21 15.693 3 59 0.51 19 0.79 0.67 0.56 1.000 173 .174 62 -0.08 0.12 -0.03 0.48 0.47 0.19 13.076 3 58 0.58 18 0.79 0.67 0.56 1.000 174 .175 58 -0.14 0.02 -0.00 0.55 0.38 0.17 9.1393 2 69 0.46 18 0.79 0.67 0.56 1.000 175 .176 53 -0.14 0.02 0.01 0.65 0.41 0.18 13.282 2 68 0.47 16 0.79 0.67 0.56 1.000 176 .177 53 0.03 0.02 0.02 0.60 0.35 0.19 11.497 2 62 0.50 18 0.79 0.67 0.56 1.000 177 .178 68 -0.07 0.00 -0.01 0.42 0.40 0.19 8.1795 2 71 0.50 18 0.79 0.67 0.56 1.000 178 .179 80 -0.06 0.04 0.02 0.60 0.51 0.22 10.199 2 61 0.50 18 0.79 0.67 0.56 1.000 179 .180 72 0.02 0.05 0.02 0.42 0.46 0.22 7.9003 2 65 0.47 17 0.79 0.67 0.56 1.000 Background pixels updated = 81.49% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 180 .181 76 -0.07 0.05 0.00 0.53 0.38 0.22 11.077 2 59 0.51 18 0.79 0.67 0.56 1.000 181 .182 74 -0.11 0.06 -0.00 0.48 0.45 0.23 12.085 2 55 0.47 18 0.79 0.67 0.56 1.000 182 .183 58 -0.00 -0.03 0.03 0.50 0.44 0.18 8.6076 2 62 0.49 19 0.79 0.67 0.56 1.000 183 .184 50 -0.03 -0.04 0.01 0.50 0.33 0.18 12.192 3 58 0.53 18 0.79 0.67 0.56 1.000 184 .185 71 -0.12 0.07 0.02 0.52 0.33 0.21 10.612 2 58 0.58 20 0.79 0.67 0.56 1.000 185 .186 56 -0.19 0.01 -0.02 0.58 0.36 0.21 8.382 2 59 0.52 19 0.79 0.67 0.56 1.000 186 .187 73 -0.12 0.07 0.00 0.49 0.41 0.20 11.198 2 56 0.54 19 0.79 0.67 0.56 1.000 187 .188 82 -0.04 0.06 0.03 0.52 0.46 0.20 9.0215 2 68 0.47 22 0.79 0.67 0.56 1.000 188 .189 74 -0.05 0.00 0.02 0.43 0.32 0.23 10.907 2 65 0.45 18 0.79 0.67 0.56 1.000 189 .190 77 -0.05 0.05 -0.02 0.53 0.38 0.21 10.644 2 57 0.51 19 0.79 0.67 0.56 1.000 190 .191 64 -0.03 0.01 -0.04 0.40 0.42 0.18 10.146 3 59 0.57 21 0.79 0.67 0.56 1.000 191 .192 53 -0.09 0.07 -0.01 0.47 0.42 0.20 13.365 2 75 0.46 18 0.79 0.67 0.56 1.000 192 .193 72 -0.05 0.04 -0.00 0.46 0.37 0.18 10.314 2 53 0.58 19 0.79 0.67 0.56 1.000 193 .194 53 -0.14 0.09 -0.03 0.53 0.39 0.24 18.182 5 49 0.61 21 0.79 0.67 0.56 1.000 194 .195 63 -0.14 0.05 -0.03 0.43 0.44 0.22 10.323 2 54 0.51 19 0.79 0.67 0.56 1.000 195 .196 86 -0.02 -0.03 0.00 0.48 0.41 0.24 8.4422 2 67 0.41 19 0.79 0.67 0.56 1.000 196 .197 72 -0.05 0.03 -0.01 0.51 0.42 0.23 23.415 4 63 0.49 18 0.79 0.67 0.56 1.000 197 .198 75 -0.07 -0.06 0.02 0.53 0.40 0.23 9.6343 2 71 0.50 18 0.79 0.67 0.56 1.000 198 .199 65 -0.13 -0.01 -0.00 0.52 0.35 0.21 6.9751 2 66 0.47 18 0.79 0.67 0.56 1.000 199 .200 65 -0.08 0.03 0.01 0.51 0.45 0.23 9.4536 2 69 0.49 17 0.79 0.67 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.8523 0.7527 4.601 56.345 A B C Alpha Beta Gamma Vol 23.3996 25.8750 24.2934 90.000 105.401 90.000 14180.57 0.0057 0.0050 0.0048 0.000 0.006 0.000 8.92 Corrected for goodness of fit: 0.0088 0.0076 0.0073 0.000 0.010 0.000 13.64 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.597 152.426 67.573 Goniometer zeros (deg): 0.0000 -0.2010 0.0000 -0.0821 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.194 -0.365 0.050 0.223 0.708 0.155 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 4.20988e+003 3.25059e+003 1.53 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap01.001 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.998906; Maximum = 0.015352 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 2 2 3 3 2 2 1 0 1 1 1 1 1 1 1 0 1 2 2 3 3 3 2 2 1 2 5 5 7 7 6 5 4 2 0 1 1 1 1 1 1 1 0 1 3 4 6 6 5 3 2 1 3 6 9 14 16 12 7 4 2 0 1 2 3 3 2 1 1 0 1 3 6 11 13 9 4 2 1 3 8 15 29 35 25 12 5 2 0 1 2 4 4 3 1 1 0 1 4 8 16 19 13 6 3 1 3 8 19 39 50 35 15 6 2 0 1 2 3 4 3 1 1 0 1 4 7 14 17 12 5 2 1 3 8 17 33 42 30 13 6 2 0 1 1 2 2 2 1 1 0 1 3 5 8 9 7 3 2 1 3 7 11 18 22 16 8 4 2 0 1 1 1 1 1 0 0 0 1 3 3 4 4 3 2 1 1 3 6 7 8 9 7 4 3 2 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 0 1 3 3 3 3 2 2 1 1 !Averaged profile: Section 4->6 2 3 3 4 4 4 3 3 2 2 4 4 5 5 5 4 3 2 2 4 4 4 4 4 4 3 1 3 7 8 10 11 10 7 6 3 4 8 10 12 14 12 9 7 4 4 7 9 11 13 12 9 6 3 4 9 14 23 28 21 12 7 3 5 10 16 27 34 28 15 9 4 4 9 13 22 30 26 15 8 3 4 11 23 47 61 45 20 8 3 5 13 26 54 74 58 27 11 4 5 12 21 45 63 52 25 10 4 4 12 29 63 84 62 26 10 4 5 14 33 72100 77 34 13 5 5 12 26 59 84 68 31 12 5 4 11 25 52 69 51 23 9 4 5 13 28 59 80 62 28 12 5 4 11 22 48 67 54 26 11 5 4 10 16 27 34 26 13 7 3 5 11 17 31 40 31 16 9 4 4 9 14 25 34 28 15 9 4 4 8 10 12 14 11 7 5 2 4 9 11 14 16 14 9 7 3 4 8 9 12 14 13 9 7 3 2 4 5 5 5 4 3 2 1 2 4 5 6 6 5 4 3 1 2 4 4 5 5 5 4 3 1 !Averaged profile: Section 7->9 1 3 3 3 3 4 3 2 1 1 2 2 2 2 2 2 1 0 0 1 1 1 1 1 1 0 0 3 6 7 8 9 9 7 5 2 2 3 4 4 5 5 4 2 1 1 1 1 2 2 2 1 1 0 4 7 9 14 20 18 11 6 3 2 4 4 6 8 8 6 3 1 1 2 2 2 2 2 2 1 1 4 9 14 27 39 34 18 8 3 2 5 6 11 16 15 8 4 2 1 2 2 3 4 4 2 1 1 4 9 16 35 51 43 21 9 4 2 5 7 13 20 18 10 5 2 1 2 2 3 5 5 3 2 1 4 8 14 28 41 34 17 9 4 2 4 6 11 16 14 8 5 2 1 2 2 3 4 4 2 2 1 3 7 9 16 22 18 11 7 3 2 4 4 7 9 8 5 4 2 1 1 2 2 3 2 2 1 1 3 6 6 8 10 10 7 6 3 2 3 3 4 5 5 4 3 1 1 1 1 1 2 2 1 1 1 2 3 3 3 4 4 4 3 1 1 2 1 2 2 2 2 2 1 0 1 1 1 1 1 1 1 0 Background pixels updated = 83.50% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 200 .201 49 -0.04 0.01 0.01 0.50 0.46 0.18 20.602 3 65 0.50 18 0.79 0.67 0.56 1.000 201 .202 58 -0.01 0.06 0.04 0.51 0.47 0.21 6.5143 2 74 0.47 17 0.79 0.67 0.56 1.000 202 .203 58 -0.05 -0.05 -0.03 0.46 0.45 0.24 10.502 2 57 0.43 17 0.79 0.67 0.56 1.000 203 .204 82 -0.03 0.10 0.01 0.46 0.39 0.19 17.319 3 50 0.53 19 0.79 0.67 0.56 1.000 204 .205 82 -0.12 0.05 -0.02 0.44 0.42 0.22 14.562 3 48 0.51 17 0.79 0.67 0.56 1.000 205 .206 70 -0.08 -0.02 -0.02 0.45 0.41 0.21 13.245 3 56 0.51 19 0.79 0.67 0.56 1.000 206 .207 72 -0.06 0.05 0.01 0.51 0.35 0.22 11.292 3 46 0.54 20 0.79 0.67 0.56 1.000 207 .208 59 -0.21 -0.06 -0.06 0.45 0.37 0.21 11.652 2 54 0.55 18 0.79 0.67 0.56 1.000 208 .209 60 -0.14 0.01 0.01 0.54 0.40 0.21 9.767 3 63 0.53 21 0.79 0.67 0.56 1.000 209 .210 69 -0.04 0.07 0.06 0.41 0.42 0.21 14.015 3 55 0.56 19 0.79 0.67 0.56 1.000 210 .211 64 -0.04 0.03 -0.01 0.49 0.33 0.22 13.03 3 53 0.52 19 0.79 0.67 0.56 1.000 211 .212 80 -0.02 0.05 0.01 0.49 0.43 0.20 10.748 3 48 0.49 19 0.79 0.67 0.56 1.000 212 .213 78 -0.15 0.08 -0.01 0.50 0.44 0.23 9.8855 2 53 0.51 19 0.79 0.67 0.56 1.000 213 .214 68 -0.11 0.06 -0.01 0.49 0.41 0.20 12.987 3 54 0.54 17 0.79 0.67 0.56 1.000 214 .215 69 -0.13 -0.01 0.01 0.46 0.44 0.22 11.916 2 55 0.49 18 0.79 0.67 0.56 1.000 215 .216 57 0.01 0.13 -0.01 0.44 0.40 0.17 18.772 3 46 0.56 18 0.79 0.67 0.56 1.000 216 .217 52 -0.04 0.03 -0.04 0.46 0.32 0.19 10.094 2 50 0.48 18 0.79 0.67 0.56 1.000 217 .218 58 -0.12 -0.03 -0.03 0.52 0.42 0.18 11.745 3 45 0.52 16 0.79 0.67 0.56 1.000 218 .219 74 -0.17 0.02 -0.05 0.56 0.38 0.22 9.9843 2 55 0.47 19 0.79 0.67 0.56 1.000 219 .220 80 0.03 -0.02 -0.02 0.46 0.34 0.23 18.909 3 48 0.52 20 0.79 0.67 0.56 1.000 Background pixels updated = 82.91% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 220 .221 68 -0.10 0.09 -0.03 0.48 0.41 0.20 13.699 3 37 0.55 20 0.79 0.67 0.56 1.000 221 .222 69 -0.01 0.06 0.03 0.49 0.36 0.20 11.873 3 49 0.51 18 0.79 0.68 0.56 1.000 222 .223 71 -0.04 0.02 0.04 0.41 0.38 0.21 18.952 4 49 0.56 19 0.79 0.68 0.56 1.000 223 .224 86 -0.08 0.07 0.01 0.52 0.38 0.20 10.128 3 50 0.52 19 0.79 0.67 0.56 1.000 224 .225 51 -0.09 0.13 -0.04 0.55 0.37 0.22 11.168 3 43 0.54 19 0.79 0.67 0.56 1.000 225 .226 65 -0.13 -0.02 -0.01 0.51 0.40 0.22 12.407 2 62 0.50 17 0.79 0.67 0.56 1.000 226 .227 72 -0.26 0.10 -0.03 0.64 0.32 0.22 11.45 3 57 0.52 18 0.79 0.67 0.56 1.000 227 .228 68 0.03 0.03 0.04 0.57 0.36 0.21 10.949 2 68 0.45 19 0.79 0.67 0.56 1.000 228 .229 76 -0.11 0.04 -0.01 0.49 0.35 0.19 13.16 3 43 0.53 19 0.79 0.67 0.56 1.000 229 .230 62 -0.10 0.05 0.00 0.49 0.39 0.22 7.1585 2 60 0.42 19 0.79 0.67 0.56 1.000 230 .231 56 -0.03 -0.04 0.02 0.39 0.37 0.20 8.7105 2 54 0.47 20 0.79 0.67 0.56 1.000 231 .232 77 -0.03 -0.01 -0.02 0.46 0.38 0.22 18.348 3 53 0.51 18 0.79 0.67 0.56 1.000 232 .233 76 -0.10 0.07 -0.00 0.50 0.40 0.20 10.113 2 57 0.52 19 0.79 0.68 0.56 1.000 233 .234 71 -0.16 -0.05 -0.01 0.56 0.42 0.20 10.786 3 56 0.51 19 0.79 0.68 0.56 1.000 234 .235 63 -0.07 0.01 0.02 0.51 0.38 0.18 7.3908 2 59 0.44 19 0.79 0.68 0.56 1.000 235 .236 73 -0.02 -0.04 -0.01 0.51 0.47 0.21 13.231 3 60 0.53 17 0.79 0.68 0.56 1.000 236 .237 73 0.01 0.02 -0.05 0.50 0.35 0.20 13.004 3 53 0.49 19 0.79 0.68 0.56 1.000 237 .238 66 0.01 -0.04 0.03 0.50 0.44 0.23 8.0266 2 62 0.47 18 0.79 0.68 0.56 1.000 238 .239 62 -0.14 0.01 -0.04 0.50 0.37 0.21 25.541 3 53 0.50 19 0.79 0.68 0.56 1.000 239 .240 64 -0.04 -0.01 -0.01 0.50 0.36 0.21 11.63 3 48 0.53 19 0.79 0.68 0.56 1.000 Background pixels updated = 83.19% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 240 .241 56 -0.14 -0.03 -0.05 0.48 0.34 0.21 12.516 3 46 0.48 18 0.79 0.68 0.56 1.000 241 .242 73 -0.09 -0.00 0.01 0.43 0.47 0.21 33.872 4 56 0.48 19 0.79 0.68 0.56 1.000 242 .243 65 -0.02 0.11 0.04 0.48 0.42 0.21 11.315 2 62 0.46 19 0.79 0.68 0.57 1.000 243 .244 71 -0.04 -0.02 0.01 0.53 0.38 0.20 15.07 3 45 0.53 19 0.79 0.68 0.57 1.000 244 .245 88 -0.06 -0.01 -0.02 0.44 0.39 0.21 12.657 3 57 0.50 19 0.79 0.68 0.57 1.000 245 .246 64 -0.09 0.09 -0.06 0.53 0.38 0.21 10.915 2 64 0.47 18 0.79 0.68 0.57 1.000 246 .247 62 -0.07 0.06 -0.04 0.56 0.37 0.22 31.975 3 71 0.46 18 0.79 0.68 0.57 1.000 247 .248 74 -0.18 0.03 -0.04 0.52 0.38 0.20 16.71 3 50 0.52 20 0.79 0.68 0.56 1.000 248 .249 55 -0.14 0.04 -0.07 0.49 0.39 0.21 19.083 3 60 0.50 17 0.79 0.68 0.56 1.000 249 .250 63 -0.06 -0.04 -0.01 0.50 0.32 0.21 11.922 3 54 0.52 19 0.79 0.68 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.8626 1.0425 4.596 39.860 A B C Alpha Beta Gamma Vol 23.4255 25.9116 24.2908 90.000 105.313 90.000 14220.81 0.0065 0.0063 0.0053 0.000 0.007 0.000 10.18 Corrected for goodness of fit: 0.0077 0.0075 0.0062 0.000 0.008 0.000 12.03 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.694 152.407 67.630 Goniometer zeros (deg): 0.0000 -0.2560 0.0000 -0.0389 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.033 -0.198 0.047 0.157 0.694 0.032 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.55509e+003 1.94102e+003 1.18 7 0 Background pixels updated = 83.08% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 250 .251 70 -0.15 0.13 -0.02 0.44 0.37 0.19 13.811 3 54 0.56 20 0.79 0.68 0.56 1.000 251 .252 78 -0.08 0.02 -0.06 0.55 0.43 0.24 10.936 2 62 0.49 18 0.79 0.68 0.56 1.000 252 .253 69 0.02 0.01 0.01 0.47 0.41 0.21 6.8457 2 70 0.43 19 0.79 0.68 0.56 1.000 253 .254 63 -0.09 -0.11 -0.06 0.52 0.39 0.19 7.707 2 62 0.49 19 0.80 0.68 0.56 1.000 254 .255 73 -0.11 0.07 -0.04 0.50 0.38 0.22 9.6087 2 64 0.49 19 0.80 0.68 0.56 1.000 255 .256 66 0.08 -0.02 -0.01 0.44 0.39 0.20 9.5897 2 64 0.50 18 0.80 0.68 0.56 1.000 256 .257 63 -0.06 0.05 -0.04 0.55 0.37 0.21 6.8152 2 67 0.45 19 0.80 0.68 0.56 1.000 257 .258 55 -0.07 0.01 0.01 0.48 0.35 0.20 7.8453 2 67 0.48 18 0.80 0.68 0.56 1.000 258 .259 69 -0.19 0.01 -0.01 0.59 0.43 0.21 7.7241 2 61 0.43 18 0.80 0.69 0.56 1.000 259 .260 79 -0.19 -0.05 -0.01 0.54 0.32 0.22 10.082 3 52 0.49 19 0.80 0.69 0.56 1.000 Background pixels updated = 82.14% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 260 .261 82 -0.02 0.09 -0.02 0.47 0.42 0.21 11.076 3 61 0.53 21 0.80 0.69 0.56 1.000 261 .262 60 -0.07 0.00 0.00 0.61 0.43 0.21 10.47 2 58 0.51 17 0.80 0.69 0.56 1.000 262 .263 75 -0.08 0.02 0.01 0.46 0.35 0.18 10.44 2 55 0.53 19 0.80 0.69 0.56 1.000 263 .264 68 -0.13 0.08 -0.03 0.46 0.44 0.21 10.615 3 59 0.55 18 0.80 0.69 0.56 1.000 264 .265 61 0.01 0.01 -0.04 0.48 0.35 0.19 12.257 2 57 0.55 18 0.81 0.69 0.56 1.000 265 .266 60 -0.01 0.03 -0.02 0.49 0.41 0.23 5.3261 2 73 0.40 17 0.81 0.69 0.56 1.000 266 .267 69 -0.12 0.00 -0.05 0.66 0.43 0.22 15.277 3 74 0.43 19 0.81 0.69 0.56 1.000 267 .268 76 0.05 -0.01 -0.01 0.52 0.39 0.17 27.149 3 62 0.47 20 0.81 0.69 0.56 1.000 268 .269 70 -0.06 0.01 0.00 0.43 0.41 0.18 14.884 3 60 0.51 18 0.80 0.69 0.56 1.000 269 .270 75 -0.13 0.06 -0.05 0.51 0.37 0.21 12.334 3 52 0.46 18 0.80 0.69 0.56 1.000 270 .271 65 -0.04 0.04 0.01 0.53 0.35 0.21 31.065 3 62 0.46 17 0.80 0.69 0.56 1.000 271 .272 62 -0.03 0.12 0.01 0.61 0.50 0.21 14.068 2 55 0.53 18 0.80 0.68 0.57 1.000 272 .273 66 -0.02 0.06 0.02 0.47 0.38 0.20 8.2473 2 50 0.52 19 0.80 0.68 0.56 1.000 273 .274 63 -0.18 0.01 0.01 0.52 0.32 0.22 7.3675 2 60 0.47 17 0.80 0.68 0.56 1.000 274 .275 72 -0.12 0.08 -0.02 0.53 0.39 0.20 11.2 3 57 0.50 19 0.80 0.69 0.56 1.000 275 .276 71 -0.14 -0.08 -0.00 0.63 0.35 0.18 11.364 3 62 0.50 20 0.80 0.69 0.56 1.000 276 .277 73 -0.02 0.03 0.01 0.54 0.37 0.18 14.176 3 66 0.54 18 0.80 0.69 0.56 1.000 277 .278 64 -0.03 0.05 0.01 0.44 0.34 0.20 8.078 2 66 0.48 19 0.80 0.69 0.56 1.000 278 .279 69 0.01 0.02 0.02 0.65 0.47 0.22 11.735 2 62 0.48 18 0.80 0.69 0.56 1.000 279 .280 71 -0.07 0.03 -0.04 0.60 0.44 0.22 9.6809 2 63 0.53 17 0.80 0.69 0.56 1.000 Background pixels updated = 82.02% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 280 .281 59 -0.07 0.06 -0.09 0.55 0.41 0.21 10.703 2 63 0.48 19 0.80 0.69 0.56 1.000 281 .282 72 -0.05 0.06 0.02 0.45 0.36 0.20 15.7 3 50 0.57 20 0.80 0.69 0.56 1.000 282 .283 73 -0.12 -0.09 0.04 0.49 0.43 0.22 8.5274 2 66 0.44 18 0.80 0.69 0.56 1.000 283 .284 63 -0.11 -0.03 -0.03 0.59 0.42 0.21 7.2392 1 81 0.36 18 0.80 0.69 0.56 1.000 284 .285 68 -0.05 0.11 -0.03 0.54 0.37 0.20 10.586 3 63 0.56 19 0.81 0.69 0.56 1.000 285 .286 66 -0.09 -0.01 -0.03 0.54 0.38 0.22 14.191 2 59 0.51 16 0.81 0.69 0.56 1.000 286 .287 65 0.03 0.01 0.02 0.49 0.38 0.18 8.2439 2 69 0.52 18 0.81 0.69 0.56 1.000 287 .288 69 -0.15 -0.04 -0.02 0.52 0.40 0.19 12.14 3 58 0.52 19 0.81 0.69 0.56 1.000 288 .289 76 -0.20 -0.05 -0.09 0.65 0.43 0.24 13.752 2 62 0.46 18 0.81 0.69 0.56 1.000 289 .290 66 -0.08 -0.00 -0.02 0.56 0.42 0.22 10.224 2 62 0.50 19 0.81 0.69 0.56 1.000 290 .291 60 -0.02 -0.02 0.00 0.47 0.48 0.20 11.438 3 55 0.52 17 0.81 0.69 0.56 1.000 291 .292 67 0.03 -0.04 -0.02 0.44 0.38 0.18 9.7693 2 60 0.45 20 0.81 0.69 0.56 1.000 292 .293 70 0.10 -0.05 -0.00 0.52 0.36 0.23 11.422 3 54 0.54 18 0.81 0.69 0.56 1.000 293 .294 75 -0.13 0.04 -0.06 0.62 0.45 0.21 22.486 3 65 0.49 19 0.81 0.69 0.56 1.000 294 .295 62 0.04 -0.05 -0.01 0.42 0.38 0.22 10.149 2 65 0.49 19 0.81 0.69 0.56 1.000 295 .296 78 -0.03 0.02 0.01 0.51 0.38 0.20 5.6072 1 64 0.45 19 0.81 0.69 0.56 1.000 296 .297 62 -0.10 0.04 0.04 0.63 0.47 0.20 9.2423 2 53 0.47 17 0.81 0.69 0.56 1.000 297 .298 55 -0.22 0.04 -0.03 0.64 0.47 0.21 11.257 2 64 0.48 18 0.81 0.69 0.56 1.000 298 .299 67 -0.04 -0.05 -0.02 0.47 0.38 0.21 13.503 3 51 0.56 19 0.81 0.69 0.56 1.000 299 .300 76 -0.01 0.02 -0.03 0.57 0.37 0.21 9.4355 3 61 0.53 19 0.81 0.69 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.8601 1.0032 4.597 41.492 A B C Alpha Beta Gamma Vol 23.4232 25.9138 24.2881 90.000 105.335 90.000 14217.62 0.0061 0.0058 0.0048 0.000 0.006 0.000 9.15 Corrected for goodness of fit: 0.0073 0.0070 0.0058 0.000 0.007 0.000 10.97 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.682 152.421 67.624 Goniometer zeros (deg): 0.0000 -0.2467 0.0000 -0.0352 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.089 -0.074 0.046 0.160 0.670 0.078 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.34930e+003 1.99724e+003 1.20 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap01.002 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999096; Maximum = 0.0150146 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 2 1 0 1 1 1 1 1 1 1 0 1 2 2 3 3 3 2 2 1 3 5 6 7 8 7 5 5 2 0 1 1 1 2 1 1 1 0 1 3 4 6 7 5 3 2 1 3 6 10 15 17 13 7 5 2 0 1 2 3 3 2 1 1 0 1 3 7 12 13 9 5 2 1 3 8 16 30 35 25 12 6 2 0 1 2 3 4 3 1 1 0 1 4 8 15 17 12 6 3 1 3 9 19 38 47 33 15 6 2 0 1 2 3 3 2 1 1 0 1 4 7 12 14 10 5 3 1 3 8 16 30 38 28 13 6 2 0 1 1 2 2 1 1 1 0 1 3 5 7 8 6 3 2 1 3 7 10 16 19 15 8 5 2 0 1 1 1 1 1 0 0 0 1 3 3 4 4 3 2 1 1 3 6 7 8 9 7 4 3 2 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 0 1 3 3 3 3 2 2 1 1 !Averaged profile: Section 4->6 2 3 4 4 5 4 4 3 2 2 4 5 5 5 5 5 4 2 2 4 4 5 5 5 5 3 2 4 7 9 11 12 11 8 7 3 4 9 11 13 15 13 10 8 4 4 8 10 12 14 13 10 7 3 4 9 15 25 30 22 12 7 3 5 11 18 30 37 29 16 9 4 5 10 15 26 33 27 16 9 4 5 12 25 49 62 45 21 9 3 5 14 29 59 77 58 27 11 4 5 13 24 50 68 53 26 11 4 4 13 30 63 81 59 26 10 4 5 15 35 75100 75 34 13 5 5 14 29 63 87 68 31 13 5 4 12 25 50 64 48 22 10 4 5 14 28 58 78 60 28 13 5 5 12 23 48 66 53 26 12 5 4 10 15 26 32 25 13 7 3 5 11 17 30 38 31 17 9 4 5 10 14 25 33 27 15 9 4 4 8 10 12 13 11 7 5 3 4 9 11 14 16 13 9 7 3 4 8 9 12 14 13 9 7 3 2 4 5 5 5 4 3 2 1 2 5 5 6 6 5 4 3 2 2 4 4 5 5 5 4 4 2 !Averaged profile: Section 7->9 2 3 4 4 4 4 4 3 1 1 2 2 2 2 2 2 1 1 0 1 1 1 1 1 1 1 0 3 6 7 9 10 10 8 5 2 2 3 4 4 5 5 4 3 1 1 1 2 2 2 2 2 1 0 4 8 10 17 22 19 12 7 3 2 4 5 7 10 9 6 3 1 1 2 2 2 3 3 2 1 1 4 10 15 30 43 35 18 8 3 3 5 7 12 18 16 9 4 2 1 2 2 3 4 4 3 1 1 4 10 18 38 53 43 22 10 4 2 5 7 15 21 18 10 5 2 1 2 2 4 5 5 3 2 1 4 9 15 29 41 34 18 10 4 2 5 6 12 16 14 8 5 2 1 2 2 3 4 4 2 2 1 4 8 10 16 21 18 11 8 4 2 4 4 7 9 8 5 4 2 1 2 2 2 3 2 2 2 1 3 7 7 8 10 10 8 6 3 2 4 3 4 5 5 4 3 2 1 1 1 1 2 2 2 1 1 2 3 3 3 4 4 4 3 1 1 2 1 2 2 2 2 2 1 0 1 1 1 1 1 1 1 0 Background pixels updated = 82.24% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 300 .301 69 -0.04 -0.05 -0.02 0.51 0.33 0.21 12.644 3 54 0.50 18 0.81 0.69 0.56 1.000 301 .302 72 -0.11 0.10 -0.03 0.41 0.35 0.20 9.8048 2 61 0.51 19 0.81 0.69 0.56 1.000 302 .303 73 -0.09 0.01 -0.03 0.48 0.46 0.16 8.4316 2 55 0.53 17 0.81 0.69 0.56 1.000 303 .304 56 -0.02 -0.05 -0.01 0.55 0.42 0.21 7.7662 2 66 0.50 19 0.81 0.69 0.56 1.000 304 .305 55 -0.02 0.02 0.01 0.41 0.43 0.19 19.079 3 56 0.51 18 0.81 0.69 0.56 1.000 305 .306 73 -0.06 0.01 -0.03 0.52 0.35 0.21 10.958 3 59 0.55 19 0.82 0.69 0.56 1.000 306 .307 72 0.02 -0.02 0.01 0.51 0.44 0.19 7.1088 2 58 0.48 20 0.82 0.69 0.56 1.000 307 .308 79 -0.07 -0.00 -0.02 0.57 0.40 0.22 7.7393 2 70 0.46 18 0.81 0.69 0.56 1.000 308 .309 69 -0.09 0.02 -0.02 0.57 0.38 0.21 6.1459 2 72 0.44 18 0.81 0.69 0.56 1.000 309 .310 54 -0.14 -0.01 -0.08 0.53 0.47 0.21 11.095 3 48 0.53 22 0.81 0.69 0.56 1.000 310 .311 60 -0.02 0.04 0.01 0.41 0.42 0.20 19.484 3 72 0.46 18 0.81 0.69 0.56 1.000 311 .312 79 -0.01 0.01 -0.01 0.51 0.43 0.20 10.615 3 58 0.47 20 0.81 0.69 0.56 1.000 312 .313 81 -0.12 0.05 0.01 0.46 0.42 0.20 12.957 3 49 0.50 17 0.81 0.69 0.56 1.000 313 .314 69 -0.03 -0.06 -0.00 0.56 0.43 0.22 8.6054 2 58 0.45 18 0.81 0.69 0.56 1.000 314 .315 58 -0.12 -0.01 0.01 0.45 0.39 0.20 12.394 3 62 0.48 18 0.81 0.69 0.56 1.000 315 .316 60 -0.07 0.03 -0.04 0.46 0.31 0.18 10.485 3 57 0.57 19 0.81 0.69 0.56 1.000 316 .317 60 -0.04 -0.01 -0.04 0.66 0.35 0.19 10.041 2 60 0.49 18 0.81 0.69 0.56 1.000 317 .318 89 -0.08 0.03 -0.03 0.51 0.39 0.19 13.358 3 62 0.49 19 0.81 0.69 0.56 1.000 318 .319 68 -0.07 0.06 -0.07 0.47 0.36 0.23 10.567 2 53 0.51 18 0.81 0.69 0.56 1.000 319 .320 69 -0.06 0.01 -0.00 0.55 0.40 0.18 10.603 3 58 0.48 19 0.81 0.69 0.56 1.000 Background pixels updated = 82.18% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 320 .321 61 0.04 0.04 0.00 0.55 0.43 0.21 10.932 2 62 0.48 18 0.81 0.69 0.56 1.000 321 .322 60 -0.04 0.06 0.02 0.52 0.44 0.17 9.0018 2 60 0.50 20 0.81 0.69 0.56 1.000 322 .323 76 -0.08 -0.02 -0.05 0.44 0.41 0.21 11.931 2 58 0.48 17 0.81 0.69 0.56 1.000 323 .324 81 0.02 0.02 0.00 0.58 0.39 0.24 19.051 3 52 0.51 19 0.83 0.69 0.56 1.000 324 .325 64 0.04 -0.04 -0.03 0.55 0.43 0.22 15.741 4 53 0.52 17 0.83 0.69 0.56 1.000 325 .326 66 -0.04 0.06 0.02 0.46 0.40 0.19 9.8967 2 53 0.50 18 0.83 0.69 0.56 1.000 326 .327 59 0.06 -0.02 -0.01 0.52 0.45 0.23 21.452 4 51 0.57 18 0.83 0.69 0.56 1.000 327 .328 71 -0.09 0.01 -0.01 0.48 0.33 0.18 10.244 2 49 0.52 18 0.83 0.69 0.56 1.000 328 .329 73 -0.10 -0.11 -0.02 0.54 0.41 0.21 10.974 2 59 0.46 18 0.83 0.69 0.56 1.000 329 .330 67 -0.07 0.00 0.01 0.52 0.36 0.22 19.086 3 49 0.54 20 0.83 0.69 0.56 1.000 330 .331 65 -0.05 -0.02 -0.01 0.61 0.37 0.23 7.8082 2 69 0.44 18 0.81 0.69 0.56 1.000 331 .332 63 -0.15 0.09 -0.00 0.57 0.39 0.21 8.2857 2 52 0.46 17 0.81 0.69 0.56 1.000 332 .333 61 -0.04 0.04 -0.04 0.52 0.37 0.20 10.898 3 61 0.52 18 0.81 0.69 0.56 1.000 333 .334 80 -0.19 -0.02 -0.02 0.57 0.48 0.22 6.5653 2 66 0.40 20 0.81 0.69 0.56 1.000 334 .335 72 0.06 0.04 0.03 0.55 0.45 0.22 18.055 3 60 0.54 19 0.81 0.69 0.56 1.000 335 .336 68 -0.01 0.01 0.01 0.45 0.39 0.20 15.878 3 49 0.52 18 0.81 0.69 0.56 1.000 336 .337 60 -0.14 -0.05 -0.02 0.66 0.48 0.19 7.4724 2 60 0.43 19 0.81 0.69 0.56 1.000 337 .338 66 -0.04 -0.02 -0.01 0.42 0.36 0.20 11.771 3 52 0.49 18 0.81 0.69 0.56 1.000 338 .339 76 -0.06 -0.02 -0.07 0.63 0.41 0.21 8.4576 2 51 0.47 18 0.81 0.69 0.56 1.000 339 .340 62 0.05 0.04 0.04 0.51 0.44 0.22 6.8673 2 68 0.43 18 0.81 0.69 0.56 1.000 Background pixels updated = 81.42% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 340 .341 64 -0.02 0.05 0.00 0.52 0.39 0.23 8.1213 2 55 0.48 19 0.81 0.69 0.56 1.000 341 .342 69 -0.02 0.13 -0.04 0.57 0.50 0.20 10.958 3 57 0.52 18 0.81 0.69 0.56 1.000 342 .343 66 0.00 -0.02 0.01 0.42 0.36 0.22 10.056 3 48 0.55 19 0.81 0.69 0.56 1.000 343 .344 82 -0.14 -0.00 -0.03 0.62 0.41 0.22 11.68 2 59 0.53 18 0.81 0.69 0.56 1.000 344 .345 52 -0.15 0.24 -0.02 0.64 0.57 0.23 6.1159 2 71 0.43 18 0.81 0.69 0.56 1.000 345 .346 72 -0.08 -0.01 -0.07 0.56 0.39 0.24 16.574 3 63 0.48 19 0.81 0.69 0.56 1.000 346 .347 79 -0.12 0.02 -0.06 0.57 0.37 0.24 12.354 3 56 0.55 19 0.81 0.69 0.56 1.000 347 .348 73 -0.10 0.02 -0.02 0.51 0.45 0.22 5.4147 2 66 0.46 19 0.81 0.69 0.56 1.000 348 .349 58 -0.10 0.04 -0.05 0.61 0.41 0.19 13.936 3 47 0.56 18 0.81 0.69 0.56 1.000 349 .350 72 -0.10 0.05 0.01 0.56 0.45 0.23 18.093 3 63 0.51 18 0.81 0.69 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 7.4544 0.7550 5.465 56.157 A B C Alpha Beta Gamma Vol 23.3917 25.8950 24.2853 90.000 105.341 90.000 14186.12 0.0052 0.0053 0.0047 0.000 0.006 0.000 8.15 Corrected for goodness of fit: 0.0068 0.0070 0.0062 0.000 0.008 0.000 10.75 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.617 152.445 67.578 Goniometer zeros (deg): 0.0000 -0.2342 0.0000 -0.0430 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.270 0.109 0.047 0.202 0.616 0.253 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.85124e+003 2.41848e+003 1.32 3 0 Background pixels updated = 83.07% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 350 .351 71 -0.09 -0.10 0.01 0.51 0.39 0.23 7.2031 2 62 0.44 18 0.81 0.69 0.57 1.000 351 .352 65 -0.12 -0.07 -0.03 0.53 0.42 0.22 6.5864 2 60 0.41 18 0.81 0.69 0.57 1.000 352 .353 65 -0.10 0.03 -0.01 0.53 0.31 0.19 10.036 3 55 0.53 18 0.81 0.69 0.57 1.000 353 .354 68 -0.12 -0.05 -0.02 0.56 0.46 0.23 7.8178 2 57 0.41 18 0.81 0.69 0.57 1.000 354 .355 59 -0.10 0.07 -0.03 0.57 0.47 0.22 6.1796 2 61 0.43 19 0.81 0.69 0.57 1.000 355 .356 76 -0.15 0.01 -0.06 0.62 0.43 0.21 9.8623 2 63 0.48 18 0.81 0.69 0.57 1.000 356 .357 64 -0.06 0.09 -0.01 0.53 0.42 0.23 9.0619 2 64 0.44 20 0.81 0.69 0.57 1.000 357 .358 72 -0.04 0.07 -0.01 0.45 0.46 0.23 8.8067 3 58 0.47 20 0.81 0.69 0.57 1.000 358 .359 56 -0.17 -0.03 -0.01 0.46 0.46 0.16 10.874 2 50 0.54 19 0.81 0.69 0.57 1.000 359 .360 69 -0.01 -0.05 -0.00 0.50 0.37 0.19 9.7802 2 55 0.52 18 0.81 0.69 0.57 1.000 Background pixels updated = 82.54% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 360 .361 71 -0.17 0.07 0.01 0.49 0.42 0.20 13.347 3 55 0.52 19 0.81 0.69 0.57 1.000 361 .362 78 -0.11 -0.07 -0.02 0.60 0.40 0.19 10.547 2 62 0.47 20 0.81 0.69 0.57 1.000 362 .363 62 -0.04 0.00 0.05 0.59 0.42 0.22 12.711 3 63 0.51 19 0.81 0.69 0.57 1.000 363 .364 69 -0.13 -0.06 -0.03 0.47 0.41 0.19 6.7076 2 57 0.49 20 0.81 0.69 0.57 1.000 364 .365 71 -0.04 -0.01 0.01 0.55 0.44 0.21 9.9921 2 61 0.47 19 0.81 0.69 0.57 1.000 365 .366 80 -0.12 -0.03 -0.02 0.50 0.37 0.22 11.594 3 60 0.54 19 0.81 0.69 0.57 1.000 366 .367 58 -0.01 0.04 0.01 0.55 0.40 0.20 7.0157 2 67 0.44 20 0.81 0.69 0.57 1.000 367 .368 65 -0.07 0.04 -0.06 0.62 0.56 0.23 7.3514 2 69 0.43 17 0.81 0.69 0.57 1.000 368 .369 67 -0.01 -0.12 0.01 0.60 0.39 0.18 8.3434 2 66 0.42 19 0.81 0.69 0.57 1.000 369 .370 73 -0.04 -0.08 -0.01 0.52 0.39 0.24 6.7146 2 56 0.43 19 0.81 0.69 0.57 1.000 370 .371 42 -0.16 -0.08 -0.08 0.62 0.45 0.23 11.084 2 52 0.51 16 0.81 0.69 0.57 1.000 371 .372 83 -0.15 0.00 -0.02 0.65 0.44 0.23 11.607 3 53 0.48 19 0.81 0.69 0.57 1.000 372 .373 75 -0.04 0.04 -0.04 0.52 0.44 0.19 10.557 3 56 0.48 19 0.81 0.69 0.57 1.000 373 .374 68 -0.07 0.01 0.01 0.50 0.32 0.22 14.713 3 60 0.50 17 0.81 0.69 0.57 1.000 374 .375 63 -0.08 0.03 -0.05 0.47 0.40 0.18 13.137 3 56 0.54 20 0.81 0.69 0.58 1.000 375 .376 81 -0.12 -0.07 -0.01 0.54 0.44 0.21 11.066 2 59 0.48 19 0.81 0.69 0.58 1.000 376 .377 62 0.02 0.09 -0.03 0.61 0.42 0.22 21.031 4 55 0.49 18 0.81 0.69 0.58 1.000 377 .378 60 -0.03 -0.02 -0.01 0.58 0.49 0.20 8.1123 2 67 0.45 19 0.81 0.69 0.58 1.000 378 .379 68 -0.16 0.03 -0.08 0.55 0.36 0.24 7.1326 2 60 0.49 18 0.81 0.69 0.58 1.000 379 .380 67 0.03 -0.09 -0.03 0.49 0.36 0.20 10.112 2 63 0.51 18 0.81 0.69 0.58 1.000 Background pixels updated = 82.01% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 380 .381 71 0.03 -0.07 0.01 0.52 0.44 0.19 7.1702 2 56 0.41 19 0.81 0.69 0.58 1.000 381 .382 59 0.01 0.02 0.04 0.50 0.38 0.22 12.548 3 36 0.54 19 0.81 0.69 0.58 1.000 382 .383 69 -0.11 -0.03 -0.08 0.60 0.36 0.22 9.9971 3 43 0.51 19 0.81 0.69 0.58 1.000 383 .384 74 -0.01 -0.03 -0.02 0.49 0.37 0.21 21.737 4 45 0.53 19 0.81 0.69 0.58 1.000 384 .385 64 -0.13 0.09 -0.02 0.55 0.52 0.20 9.3494 2 55 0.50 19 0.81 0.69 0.58 1.000 385 .386 75 -0.21 0.05 -0.02 0.58 0.45 0.21 7.2526 2 65 0.47 18 0.81 0.69 0.58 1.000 386 .387 64 -0.03 0.07 0.03 0.46 0.44 0.23 11.979 3 59 0.49 20 0.81 0.69 0.58 1.000 387 .388 77 -0.24 -0.02 -0.05 0.54 0.42 0.20 8.1688 2 70 0.47 18 0.81 0.69 0.58 1.000 388 .389 55 -0.14 -0.06 0.03 0.45 0.38 0.22 10.74 2 60 0.51 17 0.81 0.69 0.58 1.000 389 .390 58 0.08 0.06 0.02 0.67 0.48 0.21 10.24 3 59 0.48 18 0.81 0.69 0.58 1.000 390 .391 71 -0.01 0.05 -0.01 0.68 0.46 0.20 11.409 3 51 0.52 20 0.81 0.69 0.58 1.000 391 .392 64 -0.07 0.07 -0.01 0.44 0.42 0.23 10.363 3 47 0.55 19 0.81 0.69 0.58 1.000 392 .393 76 -0.07 0.03 0.01 0.46 0.41 0.19 8.2798 2 47 0.47 18 0.81 0.69 0.58 1.000 393 .394 75 -0.07 -0.04 -0.01 0.49 0.41 0.18 23.262 3 56 0.49 19 0.81 0.69 0.58 1.000 394 .395 64 -0.06 0.02 -0.07 0.46 0.41 0.20 13.408 3 50 0.56 17 0.81 0.69 0.58 1.000 395 .396 71 0.03 -0.03 -0.01 0.47 0.41 0.20 13.44 3 56 0.49 18 0.81 0.69 0.58 1.000 396 .397 69 -0.12 -0.02 0.02 0.42 0.48 0.21 8.9687 2 67 0.44 19 0.81 0.69 0.58 1.000 397 .398 58 -0.11 -0.09 -0.04 0.58 0.48 0.21 9.7384 2 71 0.50 18 0.81 0.69 0.58 1.000 398 .399 67 -0.06 0.05 0.01 0.55 0.46 0.22 5.2347 1 67 0.39 18 0.81 0.69 0.58 1.000 399 .400 64 -0.06 0.05 -0.04 0.41 0.40 0.22 12.092 2 61 0.47 19 0.81 0.69 0.58 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 7.4531 0.7539 5.466 56.243 A B C Alpha Beta Gamma Vol 23.3883 25.8894 24.2856 90.000 105.318 90.000 14182.75 0.0046 0.0053 0.0048 0.000 0.007 0.000 7.89 Corrected for goodness of fit: 0.0067 0.0077 0.0069 0.000 0.010 0.000 11.46 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.569 152.485 67.582 Goniometer zeros (deg): 0.0000 -0.2305 0.0000 -0.0395 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.271 0.378 0.048 0.280 0.551 0.364 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 4.40734e+003 2.93149e+003 1.45 6 0 BG snapshot written to C:\frames\klat083\work\bgsnap01.003 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999458; Maximum = 0.0148817 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 0 1 3 3 3 3 3 2 2 1 0 1 1 1 1 1 1 1 0 1 3 3 4 4 3 2 2 1 3 6 7 8 9 7 5 4 2 0 1 1 2 2 1 1 1 0 2 3 5 8 8 5 3 2 1 3 7 11 18 19 13 7 5 2 1 1 2 4 4 3 1 1 0 2 4 8 14 15 10 5 3 1 3 9 18 34 38 26 12 6 2 1 1 3 4 5 3 2 1 0 2 4 9 17 19 13 6 3 1 3 9 22 42 51 35 15 7 3 1 1 2 4 4 3 1 1 0 2 4 8 13 15 11 5 3 1 3 9 18 33 40 29 14 6 3 1 1 2 2 2 2 1 1 0 2 4 5 7 8 6 4 2 1 3 8 11 17 20 16 9 5 2 1 1 1 1 1 1 1 0 0 2 3 3 4 4 3 2 2 1 3 6 7 8 8 7 5 4 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 3 3 3 3 2 2 2 1 !Averaged profile: Section 4->6 2 4 4 5 5 4 4 3 2 2 5 5 6 6 5 5 4 2 2 4 5 5 5 5 4 4 2 4 8 10 12 13 11 8 6 3 5 10 12 14 16 13 10 8 4 4 9 10 13 14 12 9 7 3 5 10 17 27 30 21 11 7 3 5 12 19 31 36 27 15 9 4 5 11 16 26 31 25 14 8 4 5 12 27 52 62 43 19 8 3 6 15 31 61 76 55 25 10 4 5 13 25 49 64 49 23 10 4 5 13 32 66 83 59 26 10 4 6 16 37 78100 73 33 13 5 5 14 29 62 83 63 29 12 5 5 12 26 52 65 48 23 10 4 6 14 29 60 78 60 28 13 5 5 13 23 48 64 51 25 12 5 5 10 16 26 32 25 14 8 3 5 12 18 30 38 31 17 10 4 5 10 14 24 31 26 15 9 4 4 8 10 12 13 11 8 6 3 5 10 11 14 15 13 10 8 4 4 9 9 11 13 12 10 8 3 2 4 5 5 4 4 3 3 1 2 5 5 5 5 5 4 4 2 2 4 4 5 5 5 4 4 2 !Averaged profile: Section 7->9 2 3 4 4 4 4 4 3 1 1 2 2 2 2 2 2 1 1 0 1 1 1 1 1 1 1 0 3 7 8 9 10 10 7 5 2 2 3 4 4 5 5 4 3 1 1 1 1 2 2 2 1 1 0 4 8 11 17 21 18 11 6 3 2 4 5 7 9 8 5 3 1 1 2 2 2 3 3 2 1 1 4 10 16 31 41 33 17 8 3 2 5 7 12 17 14 8 4 2 1 2 2 4 5 4 3 1 1 4 10 18 37 51 41 20 9 4 2 5 7 14 20 17 9 5 2 1 2 2 4 5 5 3 2 1 4 9 15 29 39 32 17 9 4 2 5 6 11 15 13 8 5 2 1 2 2 3 4 4 2 2 1 4 8 9 15 20 17 11 7 3 2 4 4 6 8 7 5 4 2 1 2 1 2 2 2 2 1 1 3 7 6 8 9 9 7 6 3 2 3 3 4 4 4 4 3 1 1 1 1 1 2 2 1 1 1 2 3 3 3 4 4 4 3 1 1 2 1 1 2 2 2 2 1 0 1 0 0 1 1 1 1 0 Background pixels updated = 81.96% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 400 .401 62 0.01 -0.10 0.03 0.50 0.43 0.24 12.335 3 56 0.48 18 0.81 0.69 0.58 1.000 401 .402 78 0.00 0.07 0.01 0.50 0.49 0.22 13.462 3 53 0.55 18 0.81 0.69 0.58 1.000 402 .403 71 -0.07 0.03 -0.03 0.51 0.38 0.20 13.698 3 51 0.55 21 0.81 0.69 0.58 1.000 403 .404 59 0.02 0.07 -0.06 0.52 0.42 0.23 10.561 2 54 0.48 21 0.81 0.69 0.58 1.000 404 .405 69 -0.25 0.09 0.01 0.55 0.40 0.23 7.558 2 57 0.49 18 0.81 0.69 0.58 1.000 405 .406 59 -0.21 0.03 0.00 0.54 0.42 0.20 5.5375 2 66 0.42 17 0.81 0.69 0.58 1.000 406 .407 73 -0.15 -0.09 0.02 0.56 0.34 0.19 15.899 3 49 0.51 19 0.81 0.69 0.58 1.000 407 .408 78 0.01 -0.04 -0.00 0.64 0.41 0.22 9.8476 2 51 0.54 20 0.81 0.69 0.58 1.000 408 .409 57 -0.11 0.05 -0.01 0.45 0.41 0.21 11.521 3 53 0.52 19 0.81 0.69 0.58 1.000 409 .410 82 -0.15 0.09 0.01 0.61 0.37 0.19 16.203 3 41 0.55 18 0.81 0.69 0.57 1.000 410 .411 71 -0.06 0.07 -0.03 0.52 0.41 0.28 14.05 3 34 0.52 20 0.81 0.69 0.57 1.000 411 .412 67 -0.03 -0.05 -0.03 0.45 0.46 0.23 6.6134 2 61 0.45 19 0.81 0.69 0.57 1.000 412 .413 52 0.04 0.01 -0.02 0.56 0.41 0.21 17.191 3 58 0.52 20 0.81 0.69 0.57 1.000 413 .414 66 -0.03 0.06 0.04 0.51 0.44 0.20 8.6164 2 65 0.47 19 0.81 0.69 0.57 1.000 414 .415 70 -0.07 0.06 -0.09 0.50 0.44 0.22 11.545 3 54 0.53 19 0.81 0.69 0.57 1.000 415 .416 72 -0.05 -0.03 -0.04 0.52 0.42 0.21 15.22 3 53 0.51 18 0.81 0.69 0.57 1.000 416 .417 73 -0.04 0.03 0.04 0.52 0.37 0.19 14.17 2 63 0.48 18 0.81 0.69 0.57 1.000 417 .418 64 -0.14 -0.01 0.00 0.58 0.39 0.20 7.8943 2 66 0.46 18 0.81 0.69 0.57 1.000 418 .419 55 0.04 0.08 -0.01 0.48 0.46 0.21 7.8435 2 62 0.50 18 0.81 0.69 0.57 1.000 419 .420 78 -0.13 0.02 0.02 0.57 0.30 0.21 16.332 4 45 0.55 20 0.81 0.69 0.57 1.000 Background pixels updated = 83.50% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 420 .421 73 -0.17 -0.03 0.00 0.52 0.48 0.22 9.2959 2 56 0.45 20 0.81 0.69 0.57 1.000 421 .422 66 -0.01 0.02 -0.05 0.44 0.39 0.23 15.8 3 36 0.56 19 0.81 0.69 0.57 1.000 422 .423 65 -0.04 -0.01 -0.04 0.55 0.49 0.20 15.719 3 48 0.53 18 0.81 0.69 0.57 1.000 423 .424 77 -0.20 0.07 -0.06 0.53 0.40 0.23 13.215 3 64 0.49 21 0.81 0.69 0.57 1.000 424 .425 77 0.02 0.02 0.01 0.47 0.38 0.20 14.621 3 47 0.53 20 0.81 0.69 0.57 1.000 425 .426 61 -0.15 0.05 0.00 0.54 0.42 0.22 10.952 2 62 0.47 18 0.81 0.69 0.57 1.000 426 .427 51 -0.09 0.01 0.02 0.50 0.35 0.22 6.5816 2 53 0.43 17 0.81 0.69 0.57 1.000 427 .428 64 -0.10 0.07 0.02 0.53 0.39 0.21 10.049 3 59 0.53 19 0.81 0.69 0.57 1.000 428 .429 63 -0.12 0.10 -0.04 0.52 0.49 0.20 6.9311 2 70 0.49 18 0.81 0.69 0.57 1.000 429 .430 79 -0.07 0.01 0.01 0.51 0.35 0.22 10.832 2 54 0.49 19 0.81 0.69 0.56 1.000 430 .431 69 0.07 -0.01 -0.00 0.52 0.43 0.21 11.236 3 41 0.47 17 0.81 0.69 0.56 1.000 431 .432 72 -0.09 -0.03 0.03 0.51 0.39 0.21 36.11 5 32 0.60 18 0.81 0.69 0.56 1.000 432 .433 67 -0.15 0.06 0.00 0.64 0.40 0.19 13.878 3 43 0.51 19 0.81 0.69 0.56 1.000 433 .434 63 -0.04 -0.06 -0.02 0.48 0.54 0.21 15.188 3 44 0.57 18 0.81 0.69 0.56 1.000 434 .435 66 -0.14 0.04 -0.02 0.54 0.50 0.18 8.8039 2 58 0.47 18 0.81 0.69 0.56 1.000 435 .436 73 -0.02 0.04 -0.01 0.49 0.45 0.23 9.387 2 56 0.49 21 0.81 0.69 0.56 1.000 436 .437 74 -0.05 -0.01 0.03 0.64 0.37 0.20 30.153 3 57 0.50 18 0.81 0.69 0.56 1.000 437 .438 67 -0.09 -0.01 -0.02 0.48 0.48 0.21 9.2753 2 52 0.50 19 0.81 0.69 0.56 1.000 438 .439 59 -0.21 0.04 -0.01 0.56 0.41 0.20 9.6622 2 61 0.45 17 0.81 0.69 0.56 1.000 439 .440 57 0.09 0.05 0.01 0.53 0.38 0.20 9.7635 2 44 0.50 20 0.81 0.69 0.56 1.000 Background pixels updated = 81.97% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 440 .441 77 -0.20 0.04 -0.01 0.64 0.40 0.22 8.7941 2 57 0.44 19 0.81 0.69 0.56 1.000 441 .442 75 -0.09 0.01 -0.03 0.48 0.37 0.18 9.3259 2 55 0.53 20 0.81 0.69 0.56 1.000 442 .443 59 -0.16 0.01 0.02 0.48 0.40 0.20 7.7407 2 56 0.48 18 0.81 0.69 0.56 1.000 443 .444 74 0.02 -0.03 0.05 0.44 0.56 0.19 5.9166 1 66 0.45 17 0.81 0.69 0.56 1.000 444 .445 66 -0.03 0.09 0.03 0.46 0.41 0.19 19.737 3 59 0.52 18 0.81 0.69 0.56 1.000 445 .446 56 -0.21 0.09 -0.05 0.55 0.44 0.21 7.7359 2 52 0.48 18 0.81 0.69 0.56 1.000 446 .447 72 -0.10 0.03 -0.00 0.57 0.47 0.24 9.17 3 57 0.50 20 0.81 0.69 0.56 1.000 447 .448 77 -0.17 0.04 -0.04 0.55 0.42 0.20 7.8243 2 57 0.49 17 0.81 0.69 0.56 1.000 448 .449 58 -0.08 0.10 -0.01 0.48 0.42 0.20 9.1132 2 59 0.47 19 0.81 0.69 0.56 1.000 449 .450 64 -0.05 0.05 0.01 0.63 0.44 0.19 20.025 3 56 0.48 18 0.81 0.69 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.5075 0.7542 4.788 56.225 A B C Alpha Beta Gamma Vol 23.3932 25.9001 24.2769 90.000 105.263 90.000 14190.22 0.0042 0.0049 0.0043 0.000 0.006 0.000 7.27 Corrected for goodness of fit: 0.0067 0.0080 0.0070 0.000 0.010 0.000 11.81 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.559 152.533 67.607 Goniometer zeros (deg): 0.0000 -0.2456 0.0000 -0.0057 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.169 0.573 0.050 0.369 0.499 0.497 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.64414e+003 3.66119e+003 1.62 6 0 Background pixels updated = 82.32% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 450 .451 69 -0.10 0.07 -0.03 0.49 0.44 0.24 10.168 2 52 0.50 19 0.81 0.69 0.56 1.000 451 .452 48 -0.05 -0.02 0.04 0.50 0.41 0.21 12.933 3 56 0.52 17 0.81 0.69 0.56 1.000 452 .453 74 -0.22 -0.06 0.00 0.50 0.34 0.18 7.9997 2 57 0.47 19 0.81 0.69 0.56 1.000 453 .454 76 -0.06 0.01 -0.04 0.54 0.50 0.23 6.9867 2 57 0.47 18 0.81 0.69 0.56 1.000 454 .455 86 -0.07 0.02 -0.03 0.55 0.39 0.20 9.3972 3 58 0.51 22 0.81 0.69 0.56 1.000 455 .456 63 -0.05 -0.05 0.02 0.52 0.44 0.19 12.588 3 54 0.57 20 0.81 0.69 0.56 1.000 456 .457 51 -0.02 0.07 0.01 0.45 0.36 0.25 17.453 4 45 0.58 18 0.81 0.69 0.56 1.000 457 .458 80 -0.11 0.01 0.02 0.51 0.43 0.20 13.174 3 56 0.48 18 0.81 0.69 0.56 1.000 458 .459 82 -0.20 0.02 -0.03 0.68 0.40 0.20 14.182 2 61 0.45 18 0.81 0.69 0.56 1.000 459 .460 55 -0.01 0.03 0.05 0.59 0.42 0.23 11.75 3 51 0.51 18 0.81 0.69 0.56 1.000 Background pixels updated = 81.61% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 460 .461 68 0.06 -0.05 0.03 0.44 0.36 0.20 10.803 3 49 0.55 18 0.81 0.68 0.56 1.000 461 .462 73 -0.06 0.01 0.00 0.44 0.45 0.22 12.21 3 34 0.53 18 0.81 0.68 0.56 1.000 462 .463 62 0.04 -0.02 0.06 0.60 0.42 0.23 17.122 3 48 0.51 18 0.81 0.68 0.56 1.000 463 .464 79 -0.11 0.06 -0.04 0.48 0.43 0.22 14.785 3 38 0.53 19 0.81 0.68 0.56 1.000 464 .465 60 -0.18 -0.06 -0.10 0.49 0.46 0.24 5.1451 1 70 0.42 18 0.81 0.68 0.56 1.000 465 .466 56 0.02 0.07 0.00 0.54 0.41 0.20 5.0773 1 66 0.43 17 0.81 0.68 0.56 1.000 466 .467 70 0.07 -0.05 0.01 0.45 0.35 0.18 12.394 4 46 0.60 22 0.81 0.68 0.56 1.000 467 .468 74 -0.09 -0.03 0.02 0.60 0.37 0.21 23.165 4 47 0.51 19 0.81 0.68 0.56 1.000 468 .469 73 -0.03 -0.03 -0.00 0.51 0.37 0.21 13.57 3 38 0.48 19 0.81 0.68 0.56 1.000 469 .470 66 -0.02 0.07 -0.03 0.62 0.45 0.21 10.646 3 59 0.50 18 0.81 0.68 0.56 1.000 470 .471 60 -0.10 0.07 -0.00 0.65 0.36 0.21 11.117 3 55 0.51 18 0.81 0.68 0.56 1.000 471 .472 63 0.03 -0.03 0.02 0.50 0.48 0.23 10.286 3 46 0.58 19 0.81 0.68 0.56 1.000 472 .473 73 -0.05 0.12 0.06 0.58 0.46 0.20 11.174 3 41 0.53 17 0.81 0.68 0.56 1.000 473 .474 76 -0.14 0.09 -0.02 0.52 0.40 0.20 13.015 3 45 0.50 18 0.81 0.68 0.56 1.000 474 .475 72 -0.15 0.07 -0.02 0.55 0.38 0.23 10.446 3 63 0.51 19 0.81 0.68 0.56 1.000 475 .476 71 -0.16 0.02 -0.01 0.54 0.42 0.23 10.397 3 59 0.51 19 0.81 0.68 0.56 1.000 476 .477 53 -0.03 -0.01 -0.05 0.47 0.39 0.21 8.9775 3 58 0.51 20 0.81 0.68 0.56 1.000 477 .478 71 -0.15 0.07 0.01 0.59 0.44 0.19 5.6268 2 66 0.49 18 0.81 0.68 0.56 1.000 478 .479 83 -0.04 -0.00 0.00 0.46 0.34 0.21 7.9143 2 55 0.53 18 0.81 0.68 0.56 1.000 479 .480 55 -0.12 -0.02 -0.07 0.59 0.47 0.26 2.7846 1 80 0.38 17 0.81 0.68 0.56 1.000 Background pixels updated = 82.57% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 480 .481 70 -0.03 0.08 0.06 0.50 0.45 0.20 8.4942 2 70 0.47 18 0.81 0.68 0.56 1.000 481 .482 55 -0.19 0.06 -0.02 0.62 0.51 0.23 8.3716 3 60 0.46 20 0.81 0.68 0.56 1.000 482 .483 67 -0.12 0.07 -0.05 0.60 0.44 0.21 12.99 3 46 0.50 19 0.81 0.68 0.56 1.000 483 .484 79 -0.01 -0.02 0.02 0.45 0.36 0.22 11.536 3 56 0.51 19 0.81 0.68 0.56 1.000 484 .485 73 0.01 0.01 0.00 0.53 0.48 0.22 11.977 3 44 0.56 18 0.81 0.68 0.56 1.000 485 .486 67 -0.10 -0.09 -0.03 0.53 0.39 0.18 13.759 4 45 0.54 19 0.81 0.68 0.56 1.000 486 .487 71 -0.15 0.08 -0.01 0.51 0.40 0.20 17.238 3 42 0.61 18 0.81 0.68 0.56 1.000 487 .488 66 -0.19 0.01 -0.04 0.55 0.35 0.21 7.4733 2 59 0.44 18 0.81 0.68 0.56 1.000 488 .489 64 -0.11 0.02 -0.06 0.64 0.46 0.24 7.541 2 61 0.46 18 0.81 0.68 0.56 1.000 489 .490 56 -0.12 0.02 -0.02 0.69 0.50 0.18 7.9578 2 59 0.51 17 0.81 0.68 0.56 1.000 490 .491 76 -0.03 0.04 0.01 0.44 0.55 0.22 11.205 3 53 0.48 20 0.81 0.68 0.56 1.000 491 .492 61 -0.06 0.07 0.05 0.50 0.41 0.19 10.261 3 51 0.50 19 0.81 0.68 0.56 1.000 492 .493 70 -0.10 -0.12 -0.00 0.71 0.48 0.22 12.674 3 59 0.45 18 0.81 0.68 0.56 1.000 493 .494 71 -0.10 -0.01 -0.01 0.57 0.47 0.20 11.412 2 68 0.45 18 0.81 0.68 0.56 1.000 494 .495 63 -0.13 -0.03 -0.01 0.51 0.37 0.20 6.5208 2 59 0.51 18 0.81 0.68 0.56 1.000 495 .496 67 -0.22 0.02 -0.04 0.69 0.36 0.23 10.159 2 58 0.53 18 0.81 0.68 0.56 1.000 496 .497 83 -0.01 0.04 0.05 0.47 0.44 0.20 10.43 3 61 0.47 20 0.81 0.68 0.56 1.000 497 .498 64 -0.14 0.15 0.01 0.54 0.40 0.18 8.7928 2 59 0.53 18 0.81 0.68 0.56 1.000 498 .499 70 -0.04 0.00 -0.02 0.46 0.38 0.24 10.059 3 64 0.51 20 0.81 0.68 0.56 1.000 499 .500 48 -0.11 -0.04 0.05 0.71 0.44 0.22 11.208 3 63 0.48 19 0.81 0.68 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.5059 0.7542 4.789 56.221 A B C Alpha Beta Gamma Vol 23.3973 25.8879 24.2653 90.000 105.295 90.000 14177.11 0.0038 0.0044 0.0037 0.000 0.007 0.000 6.35 Corrected for goodness of fit: 0.0067 0.0078 0.0066 0.000 0.011 0.000 11.19 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.598 152.607 67.654 Goniometer zeros (deg): 0.0000 -0.2744 0.0000 0.0357 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.134 0.742 0.050 0.365 0.472 0.581 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.57800e+003 4.31734e+003 1.76 6 0 BG snapshot written to C:\frames\klat083\work\bgsnap01.004 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999798; Maximum = 0.0151266 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 2 2 1 0 1 1 1 1 1 1 1 0 1 3 3 3 4 3 2 2 1 3 6 7 8 8 7 5 5 2 1 1 1 2 2 1 1 1 0 2 4 5 7 8 5 3 2 1 3 8 12 17 18 12 7 5 2 1 1 2 3 3 2 1 1 0 2 4 9 15 15 10 4 2 1 4 9 20 35 38 25 11 5 2 1 1 3 4 5 3 1 1 0 2 5 11 19 21 13 6 3 1 3 10 24 46 53 35 15 6 2 1 1 2 4 4 3 1 1 0 2 4 9 15 18 12 6 3 1 3 9 19 36 43 30 14 6 3 1 1 2 2 2 2 1 1 0 2 4 5 8 9 7 4 2 1 3 7 12 18 21 16 9 5 2 0 1 1 1 1 1 1 1 0 1 3 3 4 4 3 2 2 1 3 6 7 8 9 7 6 4 2 0 0 0 1 0 0 0 0 0 1 1 1 2 1 1 1 1 0 1 3 3 3 3 3 2 2 1 !Averaged profile: Section 4->6 2 4 4 4 4 4 4 3 2 2 5 5 5 5 5 4 4 2 2 4 4 4 5 5 4 3 2 4 8 10 11 12 10 8 6 3 5 10 11 13 14 12 9 7 4 4 8 10 11 12 11 9 6 3 5 11 17 27 29 20 11 7 3 5 12 19 30 34 25 14 8 4 5 10 15 24 29 22 13 8 3 5 13 29 55 63 42 18 8 3 5 15 32 61 73 51 23 10 4 5 12 25 49 62 45 21 9 3 5 14 36 72 86 59 25 10 4 5 16 38 80100 71 31 12 5 5 13 30 63 82 61 28 11 4 5 13 28 56 69 50 22 10 4 5 14 31 62 79 59 27 12 5 5 12 24 49 65 50 24 11 5 5 10 17 27 33 26 14 8 4 5 12 18 30 38 30 17 10 4 5 10 15 24 31 26 15 9 4 4 8 10 12 13 11 8 7 3 4 9 11 13 15 13 10 8 4 4 8 9 11 13 12 10 8 4 2 4 4 5 4 4 4 3 1 2 4 5 5 5 5 4 4 2 2 4 4 4 5 5 4 4 2 !Averaged profile: Section 7->9 2 3 3 3 4 4 3 2 1 1 2 2 2 2 2 2 1 1 0 1 1 1 1 1 1 0 0 3 6 7 8 9 9 7 5 2 2 3 4 4 4 4 4 2 1 1 1 1 1 1 2 1 1 0 4 8 10 15 18 15 10 6 3 2 4 4 6 8 7 5 3 1 1 2 1 2 2 2 2 1 1 4 9 15 28 37 29 15 7 3 2 4 6 11 14 12 7 4 1 1 2 2 2 3 3 2 1 1 4 9 17 35 48 38 18 8 3 2 4 7 13 18 15 8 4 2 1 2 2 3 4 3 2 1 1 4 9 14 28 38 30 16 8 4 2 4 6 10 14 12 7 4 2 1 2 2 2 3 3 2 1 1 4 8 10 15 19 17 10 7 3 2 4 4 6 8 7 5 4 2 1 1 1 2 2 2 1 1 1 3 6 7 8 9 9 7 6 3 2 3 3 4 4 4 4 3 1 1 1 1 1 2 1 1 1 1 1 3 3 3 4 4 3 3 1 1 2 1 1 2 2 2 2 1 0 1 0 0 1 1 1 1 0 Background pixels updated = 82.79% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 500 .501 83 -0.05 0.10 0.01 0.48 0.48 0.19 7.5681 2 64 0.44 17 0.81 0.68 0.56 1.000 501 .502 69 -0.01 0.02 0.02 0.54 0.48 0.22 14.661 3 49 0.54 20 0.81 0.68 0.56 1.000 502 .503 56 0.00 0.09 -0.01 0.53 0.41 0.23 10.723 2 63 0.45 18 0.81 0.68 0.56 1.000 503 .504 75 -0.11 0.05 -0.01 0.59 0.42 0.23 8.5839 2 59 0.52 19 0.81 0.68 0.56 1.000 504 .505 72 -0.10 0.03 -0.04 0.50 0.36 0.22 12.38 3 63 0.49 19 0.81 0.68 0.56 1.000 505 .506 70 -0.05 0.06 -0.02 0.43 0.44 0.21 7.444 2 64 0.49 19 0.81 0.68 0.56 1.000 506 .507 67 -0.10 0.06 0.00 0.70 0.39 0.19 8.5254 2 60 0.53 16 0.81 0.68 0.56 1.000 507 .508 68 -0.05 0.05 0.01 0.61 0.35 0.21 16.037 3 57 0.54 19 0.81 0.68 0.56 1.000 508 .509 60 0.09 0.04 0.03 0.47 0.42 0.21 10.834 3 48 0.57 18 0.81 0.68 0.56 1.000 509 .510 77 -0.06 0.02 0.02 0.64 0.32 0.21 11.136 3 43 0.50 19 0.81 0.68 0.56 1.000 510 .511 60 -0.19 0.08 0.03 0.67 0.46 0.22 10.602 3 55 0.49 18 0.81 0.68 0.56 1.000 511 .512 64 -0.15 0.05 0.01 0.59 0.49 0.23 10.571 3 48 0.43 19 0.81 0.68 0.56 1.000 512 .513 76 -0.05 0.08 -0.05 0.53 0.47 0.21 9.5184 2 53 0.52 18 0.81 0.68 0.56 1.000 513 .514 68 -0.01 -0.05 -0.03 0.54 0.41 0.23 22.862 4 57 0.57 19 0.81 0.68 0.56 1.000 514 .515 74 -0.09 -0.00 0.02 0.56 0.34 0.19 15.482 3 61 0.50 18 0.81 0.67 0.56 1.000 515 .516 65 -0.20 -0.03 -0.05 0.75 0.41 0.21 9.7426 2 63 0.50 19 0.81 0.67 0.56 1.000 516 .517 63 -0.08 -0.00 -0.02 0.46 0.36 0.19 9.9098 3 43 0.52 18 0.81 0.67 0.56 1.000 517 .518 63 -0.03 -0.01 0.02 0.48 0.39 0.22 8.9872 3 51 0.51 18 0.81 0.67 0.56 1.000 518 .519 58 -0.19 -0.03 -0.06 0.64 0.43 0.23 8.6664 2 57 0.41 17 0.81 0.68 0.56 1.000 519 .520 79 -0.07 0.05 -0.02 0.50 0.50 0.22 8.0781 2 58 0.48 19 0.81 0.68 0.56 1.000 Background pixels updated = 81.89% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 520 .521 77 -0.05 0.01 0.05 0.44 0.40 0.18 9.0834 2 58 0.51 19 0.81 0.68 0.56 1.000 521 .522 55 -0.14 0.14 -0.04 0.67 0.50 0.21 7.6861 2 56 0.47 17 0.81 0.68 0.56 1.000 522 .523 75 -0.09 -0.07 -0.05 0.64 0.38 0.23 13.579 3 57 0.51 19 0.81 0.68 0.56 1.000 523 .524 65 -0.07 -0.07 -0.00 0.60 0.41 0.21 6.8923 2 66 0.46 19 0.81 0.68 0.56 1.000 524 .525 62 -0.07 0.08 0.02 0.58 0.37 0.23 17.711 4 47 0.54 19 0.81 0.68 0.56 1.000 525 .526 53 -0.13 -0.06 -0.01 0.48 0.44 0.23 10.547 3 45 0.49 18 0.81 0.68 0.56 1.000 526 .527 80 -0.18 0.08 -0.01 0.68 0.45 0.23 8.5587 3 56 0.53 20 0.81 0.68 0.56 1.000 527 .528 73 -0.05 -0.02 -0.00 0.50 0.40 0.20 11.045 3 58 0.51 19 0.81 0.68 0.56 1.000 528 .529 72 -0.09 -0.07 0.07 0.63 0.48 0.23 7.7543 2 61 0.52 18 0.81 0.68 0.56 1.000 529 .530 56 0.05 0.08 0.03 0.52 0.34 0.21 11.213 3 46 0.58 20 0.81 0.68 0.56 1.000 530 .531 73 -0.10 0.05 -0.02 0.60 0.38 0.19 15.543 3 58 0.50 20 0.81 0.68 0.56 1.000 531 .532 71 -0.08 0.09 0.02 0.67 0.53 0.22 8.475 2 54 0.54 19 0.81 0.68 0.56 1.000 532 .533 64 -0.17 0.02 -0.02 0.63 0.35 0.20 10.653 3 56 0.51 18 0.81 0.68 0.56 1.000 533 .534 66 -0.09 0.02 -0.07 0.62 0.36 0.21 11.306 3 58 0.50 20 0.81 0.68 0.56 1.000 534 .535 83 -0.18 0.06 0.01 0.69 0.47 0.21 11.324 3 58 0.52 20 0.81 0.68 0.56 1.000 535 .536 69 -0.08 -0.06 -0.00 0.55 0.35 0.19 8.7356 2 59 0.49 17 0.81 0.68 0.56 1.000 536 .537 52 -0.12 0.10 -0.01 0.66 0.52 0.21 14.07 3 52 0.52 20 0.81 0.68 0.56 1.000 537 .538 67 -0.10 0.07 -0.04 0.49 0.37 0.20 6.9554 2 57 0.44 19 0.81 0.68 0.56 1.000 538 .539 69 -0.01 -0.06 0.04 0.65 0.43 0.21 9.3732 3 58 0.51 19 0.81 0.68 0.56 1.000 539 .540 69 -0.01 0.05 -0.03 0.49 0.36 0.19 7.4983 2 70 0.43 18 0.81 0.68 0.56 1.000 Background pixels updated = 82.89% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 540 .541 58 -0.14 -0.01 0.00 0.62 0.41 0.19 10.42 3 50 0.56 20 0.81 0.68 0.56 1.000 541 .542 80 -0.04 -0.00 0.01 0.65 0.52 0.20 7.89 2 51 0.46 18 0.81 0.68 0.56 1.000 542 .543 71 -0.12 0.00 -0.00 0.60 0.34 0.21 11.658 3 58 0.51 19 0.81 0.68 0.56 1.000 543 .544 58 -0.18 0.11 -0.04 0.68 0.42 0.23 11.079 3 50 0.59 17 0.81 0.68 0.56 1.000 544 .545 68 -0.25 0.02 0.01 0.86 0.46 0.22 7.5681 2 71 0.47 17 0.81 0.68 0.56 1.000 545 .546 68 -0.11 -0.02 0.02 0.52 0.37 0.22 6.3623 2 62 0.44 19 0.81 0.68 0.56 1.000 546 .547 72 -0.14 0.07 -0.01 0.63 0.42 0.23 12.409 3 57 0.53 21 0.81 0.68 0.56 1.000 547 .548 74 0.03 -0.02 0.02 0.49 0.44 0.19 7.7046 2 66 0.50 19 0.81 0.68 0.56 1.000 548 .549 59 0.04 0.04 0.03 0.59 0.40 0.21 6.4871 2 56 0.47 18 0.81 0.68 0.56 1.000 549 .550 62 -0.08 -0.02 -0.00 0.52 0.31 0.21 13.966 3 44 0.56 18 0.81 0.68 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.5039 0.7541 4.790 56.229 A B C Alpha Beta Gamma Vol 23.3953 25.8855 24.2589 90.000 105.347 90.000 14167.26 0.0034 0.0040 0.0032 0.000 0.006 0.000 5.54 Corrected for goodness of fit: 0.0062 0.0074 0.0060 0.000 0.011 0.000 10.22 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.598 152.616 67.670 Goniometer zeros (deg): 0.0000 -0.2714 0.0000 0.0756 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.074 0.710 0.049 0.331 0.487 0.616 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.61809e+003 4.72246e+003 1.84 6 0 Background pixels updated = 81.81% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 550 .551 70 -0.02 0.01 -0.02 0.57 0.38 0.21 13.686 3 47 0.53 19 0.81 0.68 0.56 1.000 551 .552 65 0.09 0.06 -0.00 0.61 0.50 0.19 7.9799 2 65 0.49 17 0.81 0.68 0.56 1.000 552 .553 68 -0.02 -0.02 0.02 0.72 0.39 0.22 7.3065 2 63 0.48 19 0.81 0.68 0.56 1.000 553 .554 71 -0.07 0.06 -0.01 0.66 0.44 0.22 7.0281 2 65 0.48 18 0.81 0.68 0.56 1.000 554 .555 68 -0.09 0.02 0.02 0.62 0.46 0.20 6.9591 2 53 0.47 20 0.81 0.68 0.56 1.000 555 .556 54 0.04 -0.07 0.01 0.50 0.35 0.19 16.095 3 65 0.49 17 0.81 0.68 0.56 1.000 556 .557 66 -0.11 0.10 -0.00 0.69 0.50 0.20 11.395 2 61 0.48 17 0.81 0.68 0.56 1.000 557 .558 74 -0.12 -0.04 0.01 0.63 0.39 0.20 5.7913 2 70 0.47 18 0.81 0.68 0.56 1.000 558 .559 67 -0.09 0.00 0.01 0.54 0.37 0.21 11.017 3 51 0.56 18 0.81 0.68 0.56 1.000 559 .560 69 -0.02 0.03 0.01 0.56 0.44 0.23 15.448 3 57 0.49 17 0.81 0.68 0.56 1.000 Background pixels updated = 81.28% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 560 .561 62 -0.10 0.05 0.01 0.74 0.41 0.19 10.476 2 61 0.48 19 0.81 0.68 0.56 1.000 561 .562 57 0.06 0.00 0.04 0.47 0.44 0.22 8.8147 2 58 0.51 19 0.81 0.68 0.56 1.000 562 .563 83 -0.07 0.15 0.01 0.61 0.45 0.22 11.371 2 60 0.54 18 0.81 0.68 0.56 1.000 563 .564 78 -0.01 0.03 -0.01 0.44 0.41 0.21 8.9389 2 56 0.51 19 0.81 0.68 0.56 1.000 564 .565 58 0.02 0.00 -0.03 0.61 0.53 0.22 13.011 3 41 0.60 19 0.81 0.68 0.56 1.000 565 .566 66 -0.04 0.02 -0.03 0.62 0.44 0.21 12.744 3 58 0.48 20 0.81 0.68 0.56 1.000 566 .567 66 -0.15 0.02 0.04 0.64 0.53 0.24 13.747 3 61 0.53 19 0.81 0.68 0.56 1.000 567 .568 75 -0.11 -0.00 -0.01 0.51 0.42 0.21 15.23 4 37 0.58 19 0.81 0.68 0.56 1.000 568 .569 62 0.02 -0.00 -0.02 0.42 0.41 0.23 11.799 3 44 0.55 19 0.81 0.68 0.56 1.000 569 .570 75 -0.20 -0.00 -0.05 0.76 0.43 0.20 9.0194 2 63 0.50 18 0.80 0.68 0.56 1.000 570 .571 66 -0.02 0.02 0.05 0.56 0.42 0.21 17.019 3 62 0.53 20 0.80 0.68 0.56 1.000 571 .572 57 -0.14 -0.05 -0.03 0.72 0.44 0.22 10.108 3 47 0.56 19 0.80 0.68 0.56 1.000 572 .573 66 -0.11 -0.10 0.01 0.50 0.39 0.17 11.04 3 53 0.54 18 0.80 0.68 0.56 1.000 573 .574 79 0.01 0.01 -0.02 0.54 0.34 0.23 12.219 3 51 0.50 19 0.80 0.68 0.56 1.000 574 .575 61 -0.07 -0.03 -0.01 0.44 0.46 0.18 10.414 2 54 0.50 19 0.80 0.68 0.56 1.000 575 .576 63 -0.05 -0.05 -0.02 0.76 0.48 0.23 11.877 3 56 0.55 18 0.80 0.68 0.56 1.000 576 .577 68 -0.03 0.13 0.02 0.56 0.53 0.22 13.291 3 59 0.55 19 0.80 0.68 0.56 1.000 577 .578 67 0.08 0.04 0.02 0.50 0.36 0.20 8.2398 2 57 0.46 19 0.80 0.68 0.56 1.000 578 .579 77 -0.06 0.07 -0.06 0.74 0.44 0.21 10.699 2 57 0.51 18 0.80 0.68 0.56 1.000 579 .580 71 -0.14 0.07 -0.02 0.61 0.45 0.21 10.119 3 61 0.49 19 0.80 0.68 0.56 1.000 Background pixels updated = 82.82% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 580 .581 53 -0.23 -0.05 -0.00 0.81 0.65 0.22 8.1425 2 57 0.48 18 0.80 0.68 0.56 1.000 581 .582 67 -0.03 0.05 0.01 0.53 0.42 0.20 8.6721 2 54 0.51 17 0.80 0.68 0.56 1.000 582 .583 80 -0.05 0.04 -0.02 0.47 0.47 0.20 9.8997 2 59 0.49 19 0.80 0.68 0.56 1.000 583 .584 73 -0.06 -0.02 0.01 0.47 0.40 0.20 12.228 3 49 0.55 19 0.80 0.68 0.56 1.000 584 .585 61 -0.07 -0.02 -0.00 0.60 0.47 0.22 12.354 3 41 0.55 19 0.80 0.68 0.56 1.000 585 .586 65 -0.11 0.11 -0.01 0.65 0.55 0.20 12.69 3 54 0.52 19 0.80 0.68 0.56 1.000 586 .587 66 -0.03 0.03 0.04 0.43 0.39 0.19 10.325 2 53 0.51 19 0.80 0.68 0.56 1.000 587 .588 74 -0.02 -0.03 -0.05 0.53 0.40 0.19 18.78 3 46 0.54 18 0.80 0.68 0.56 1.000 588 .589 65 -0.10 0.02 -0.01 0.61 0.33 0.18 10.401 3 46 0.54 20 0.80 0.66 0.56 1.000 589 .590 69 -0.15 0.04 -0.04 0.75 0.38 0.22 8.1484 2 65 0.44 18 0.80 0.66 0.56 1.000 590 .591 51 -0.10 -0.01 -0.00 0.47 0.41 0.18 10.039 3 63 0.55 18 0.80 0.66 0.56 1.000 591 .592 70 0.00 0.02 -0.04 0.58 0.37 0.22 7.6103 2 61 0.41 19 0.80 0.66 0.56 1.000 592 .593 66 -0.12 0.09 -0.02 0.78 0.53 0.17 9.8523 2 53 0.51 17 0.80 0.66 0.56 1.000 593 .594 76 -0.06 -0.04 -0.04 0.69 0.39 0.21 12.224 3 49 0.53 19 0.80 0.67 0.56 1.000 594 .595 62 0.10 -0.00 0.03 0.49 0.37 0.21 13.303 3 44 0.56 19 0.80 0.67 0.56 1.000 595 .596 78 -0.06 -0.01 0.01 0.54 0.40 0.21 13.398 3 53 0.54 20 0.80 0.67 0.56 1.000 596 .597 81 -0.22 -0.09 -0.06 0.75 0.58 0.25 16.119 4 47 0.51 19 0.80 0.67 0.56 1.000 597 .598 57 -0.06 0.05 -0.03 0.49 0.35 0.16 17.444 3 56 0.53 17 0.80 0.67 0.56 1.000 598 .599 58 -0.14 -0.01 -0.02 0.55 0.48 0.22 21.162 4 57 0.52 19 0.80 0.67 0.56 1.000 599 .600 81 -0.12 0.10 0.03 0.76 0.51 0.21 9.7447 2 53 0.56 19 0.80 0.65 0.56 1.000 Orientation least squares, component 1 (468 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 468 0 468 8.5210 0.7623 4.780 55.573 A B C Alpha Beta Gamma Vol 23.4564 25.9179 24.2914 90.000 105.350 90.000 14240.93 0.0046 0.0047 0.0040 0.000 0.006 0.000 7.10 Corrected for goodness of fit: 0.0079 0.0079 0.0068 0.000 0.011 0.000 12.12 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.573 152.589 67.660 Goniometer zeros (deg): 0.0000 -0.2336 0.0000 0.1450 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.417 0.475 0.055 0.245 0.538 0.493 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 7.07105e+003 4.04476e+003 1.71 25 1 BG snapshot written to C:\frames\klat083\work\bgsnap01.005 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999741; Maximum = 0.0155275 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 2 2 1 0 1 1 1 1 1 1 1 0 1 3 3 3 3 3 2 2 1 3 6 7 8 8 6 5 4 2 1 1 1 2 1 1 1 1 0 2 3 5 7 7 5 3 2 1 4 7 11 16 17 12 7 5 2 1 1 2 3 3 2 1 1 0 2 4 8 13 13 9 4 2 1 4 9 19 32 36 23 10 5 2 0 1 2 3 4 2 1 1 0 2 4 9 17 18 12 5 3 1 3 10 22 42 48 32 13 6 2 0 1 2 3 3 2 1 1 0 2 4 8 14 15 10 5 3 1 3 9 18 33 38 26 12 6 3 1 1 1 2 2 1 1 1 0 2 4 5 7 8 6 3 2 1 3 7 11 17 19 14 8 5 2 1 1 1 1 1 1 1 1 0 1 3 3 3 3 3 2 2 1 3 6 6 7 8 6 5 4 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 2 3 3 3 2 2 2 1 !Averaged profile: Section 4->6 2 4 4 4 4 4 3 3 2 2 5 5 5 5 5 4 4 2 2 4 4 4 4 4 4 3 2 4 8 10 11 12 10 7 6 3 5 10 11 13 14 12 9 7 4 4 8 10 11 12 11 8 6 3 5 11 17 26 28 20 10 7 3 6 12 19 30 34 25 13 8 3 5 11 16 26 30 22 12 7 3 5 13 29 54 62 41 17 8 3 6 15 33 63 75 52 22 9 3 5 13 26 52 65 46 21 9 3 5 14 35 70 83 56 23 9 3 6 16 39 80100 70 29 11 4 5 14 31 66 85 62 27 10 4 5 13 28 54 64 45 20 9 4 5 14 30 60 76 55 25 11 5 5 12 24 49 64 48 23 10 4 4 10 16 26 30 22 13 8 3 5 11 17 28 34 27 15 9 4 4 10 14 24 29 24 14 9 4 4 8 9 11 11 10 8 6 3 4 9 10 12 13 12 10 8 4 4 8 9 11 12 11 9 7 3 2 3 4 4 4 4 3 3 1 2 4 4 5 5 5 4 4 2 2 3 4 4 4 4 4 4 2 !Averaged profile: Section 7->9 2 3 3 3 3 4 3 2 1 1 2 2 2 2 2 2 1 1 0 1 1 1 1 1 1 0 0 3 6 7 8 9 8 7 5 2 2 3 4 4 4 4 4 3 1 1 1 1 1 1 2 1 1 0 4 8 11 16 19 16 9 6 2 2 4 5 7 8 7 5 3 1 1 1 1 2 2 2 2 1 1 4 9 16 31 40 30 15 7 3 2 4 6 12 16 13 7 3 1 1 2 2 3 4 3 2 1 1 4 10 18 38 51 39 18 8 3 2 5 7 15 20 16 8 4 2 1 2 2 3 5 4 2 1 1 4 9 15 29 39 30 15 8 4 2 4 6 11 16 13 7 4 2 1 2 2 3 4 3 2 1 1 3 7 9 15 19 16 10 7 3 2 4 4 6 8 7 5 4 2 1 1 1 2 2 2 2 1 1 3 6 6 8 9 8 7 6 3 2 3 3 4 4 4 4 3 2 1 1 1 1 2 2 1 1 1 1 3 3 3 3 4 3 3 1 1 1 1 1 2 2 2 2 1 0 1 0 1 1 1 1 1 0 Background pixels updated = 83.24% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 600 .601 61 -0.13 -0.11 -0.07 0.58 0.37 0.27 5.7702 1 67 0.48 16 0.80 0.65 0.56 1.000 601 .602 64 -0.15 -0.00 0.03 0.85 0.59 0.23 6.7553 2 69 0.48 18 0.80 0.65 0.56 1.000 602 .603 68 -0.05 0.05 0.04 0.51 0.42 0.21 8.3968 2 69 0.46 19 0.80 0.65 0.56 1.000 603 .604 59 -0.01 -0.02 -0.05 0.52 0.35 0.18 17.302 3 54 0.52 20 0.80 0.65 0.56 1.000 604 .605 8 -0.20 0.21 -0.08 0.76 0.44 0.16 45.114 6 75 0.39 11 0.80 0.65 0.56 1.000 605 .606 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.80 0.65 0.56 1.000 Requested number of frames processed: C:\frames\klat083\klat0831.606 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999771; Maximum = 0.0156426 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 2 2 1 0 1 1 1 1 1 1 1 0 1 3 3 3 3 3 2 2 1 3 6 6 7 8 6 5 4 2 1 1 1 1 1 1 1 1 0 2 3 5 6 6 5 3 2 1 3 7 11 16 17 11 6 4 2 1 1 2 3 3 2 1 1 0 2 4 8 12 13 8 4 2 1 4 9 18 32 35 23 10 5 2 0 1 2 3 4 2 1 1 0 2 4 9 16 18 11 5 3 1 3 10 22 42 48 31 13 6 2 0 1 2 3 3 2 1 1 0 2 4 8 13 15 10 5 3 1 3 9 18 33 38 26 12 6 3 1 1 1 2 2 1 1 1 0 2 4 5 7 8 6 3 2 1 3 7 11 16 18 14 8 5 2 1 1 1 1 1 1 1 1 0 1 3 3 3 3 3 2 2 1 3 6 6 7 7 6 5 4 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 2 3 3 3 2 2 2 1 !Averaged profile: Section 4->6 2 4 4 4 4 4 3 3 2 2 4 5 5 5 5 4 4 2 2 4 4 4 4 4 4 3 2 4 8 9 11 12 9 7 6 3 5 9 11 13 14 12 9 7 4 4 8 10 11 12 11 8 6 3 5 11 17 26 28 19 10 6 3 6 12 19 30 34 24 13 8 3 5 11 16 25 30 22 12 7 3 5 13 29 53 61 41 17 8 3 6 15 32 62 75 52 22 9 3 5 13 26 52 65 47 21 8 3 5 14 35 69 83 56 23 9 3 5 16 39 80100 70 29 11 4 5 14 31 66 86 62 27 10 4 5 13 28 53 64 44 20 9 4 5 14 30 60 76 55 25 11 5 5 12 24 49 64 48 22 10 4 4 10 16 25 29 22 12 8 3 5 11 17 28 34 27 15 9 4 4 10 14 23 29 24 14 9 4 4 7 9 11 11 10 8 6 3 4 8 10 12 13 12 9 8 4 4 8 9 11 12 11 9 7 3 2 3 4 4 4 4 3 3 1 2 4 4 5 5 5 4 4 2 2 3 4 4 4 4 4 3 2 !Averaged profile: Section 7->9 2 3 3 3 3 4 3 2 1 1 2 2 2 2 2 2 1 1 0 1 1 1 1 1 1 0 0 3 6 7 8 9 8 7 5 2 2 3 3 4 4 4 4 3 1 1 1 1 1 1 2 1 1 0 4 8 10 16 19 16 9 6 2 2 4 5 7 8 7 5 3 1 1 1 1 2 2 2 2 1 1 4 9 16 31 40 30 15 7 3 2 4 6 12 16 13 7 3 1 1 2 2 3 4 3 2 1 1 4 9 18 38 52 39 18 8 3 2 4 7 15 20 16 8 4 2 1 2 2 3 5 4 2 1 1 4 9 15 29 39 31 15 8 4 2 4 6 11 16 13 7 4 2 1 2 2 3 4 3 2 1 1 3 7 9 15 19 16 10 7 3 2 4 4 6 8 7 5 3 2 1 1 1 2 2 2 2 1 1 3 6 6 7 9 8 7 6 3 2 3 3 4 4 4 4 3 1 1 1 1 1 2 2 1 1 1 1 3 3 3 3 4 3 3 1 1 1 1 1 2 2 2 2 1 0 1 0 0 1 1 1 1 0 Overall Integration Statistics Total spots predicted: 46928 # Outside active pixel mask or within 5 pixels of frame edge: 5742 # Outside frame limits: 270 # Outside resolution limit: 0 # with absolute HKL > 511: 0 # Below worst I/sigma threshold: 226 # Exceeding dynamic range: 0 # with large Lorentz factor: 0 # Collisions: 0 # Spots with rescanned pixels: 0 Total rescanned pixels: 0 Minimum pixel ceiling(frame): 1677696(klat0831.001) Maximum pixel ceiling(frame): 1677696(klat0831.001) # Exceeding frame queue size: 17 # with too many components: 0 # Left in Write-Behind Cache: 0 # Good spots written: 40673 # HKLs (components) written: 40673 Twin overlaps written: 0 Twin partial overlaps written: 0 Number excl. partial overlaps (these are the spots used in the stats below): 40673 # Entered in Write-Behind Cache: 0 # Removed from WBC: 0 # Partial overlaps from WBC: 0 # Exceeding queue size from WBC: 0 # with > 12 components from WBC: 0 Average Intensity: 12.0 Average I/sigma: 2.916 % over "strong" threshold: 4.00 % less than 2 sigma: 58.17 % which spanned more than 1 frame: 68.84 Average X,Y,Z positional errors: -0.07 0.02 -0.01 RMS X,Y,Z positional errors: 0.53 0.41 0.21 % X,Y,Z more than 0.5 pixel: 27.83 19.96 1.18 % X,Y,Z more than 1 pixel: 5.37 1.99 0.00 Avg % profile volume populated: 100.00 Avg % profile volume integrated: 90.27 X fraction of prof. volume used: 100.00 Y fraction of prof. volume used: 100.00 Z fraction of prof. volume used: 100.00 Max profile % on X boundaries: 45.85 Max profile % on Y boundaries: 47.14 Max profile % on Z boundaries: 18.98 Number of filled spots: 0 Average fraction filled: 0.0000 Average spot shape correlation: 0.346 RMS spot shape correlation: 0.507 Profile Shape Correlation I/sigma from to Correl +/- # 0.00 1.00 0.21 0.208 14710 1.00 2.00 0.38 0.200 8949 2.00 4.00 0.58 0.228 10561 4.00 8.00 0.81 0.197 4068 8.00 16.00 0.97 0.066 1680 16.00 32.00 0.99 0.021 546 32.00 64.00 0.99 0.041 137 64.00 128.00 0.99 0.003 22 128.00 256.00 0.00 0.000 0 Total integration time (sec): 122.625 Total time in cell LS (sec): 6.781 Per-frame integration time (sec): 0.190 Integration completed normally ======================== 04/06/05 10:37:56 Applying profile correlation filter from C:\frames\klat083\work\unsorted.raw to C:\frames\klat083\work\corrfilt.raw Scale of 1.095 will be applied to LS-fit intensities Number of reflections read = 40673 # Rejected due to poor spot shape; # written: 17 40656 Number of LS-fit intensities scaled: 38381 Sorting Reflection File ============================== 04/06/05 10:37:57 klat083 Sorting input files: C:\frames\klat083\work\corrfilt.raw Sorting to output file C:\frames\klat083\work\klat0831.raw Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 40656 reflections read from C:\frames\klat083\work\corrfilt.raw 40656 reflections written to C:\frames\klat083\work\klat0831.raw Computing Reflection File Statistics ========== 04/06/05 10:38:08 klat083 Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Orientation read from C:\frames\klat083\klat0831.p4p: Cell constants computed from input file: 23.535 25.876 24.307 90.000 105.453 90.000 ............................. Statistics for reflections in C:\frames\klat083\work\klat0831.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of spots read from file = 40656 Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 150 68 145 132 14.7 77.483 39.55 1.80 0.063 0.017 2.2 0.132 0.101 0.33 .11 .04 .02 .33 .23 .32 32.000 510 248 477 473 15.5 67.298 25.74 2.15 0.058 0.004 1.2 0.081 0.118 45.26 .07 .02 .02 .27 .28 .25 64.000 846 399 781 788 16.5 73.876 20.80 2.42 0.058 0.000 0.9 0.019 0.136 0.66 .05 .03 .03 .26 .25 .18 96.000 1231 571 1123 1152 26.1 35.210 10.28 2.34 0.071 0.005 0.7 0.038 0.141 2.70 .06 .04 .01 .31 .28 .18 128.000 1654 739 1492 1545 31.7 27.672 7.55 2.20 0.087 0.007 0.7 0.054 0.185 3.57 .02 .03 .00 .33 .33 .18 160.000 2058 876 1852 1913 36.5 20.900 5.38 2.14 0.103 0.005 0.6 0.129 0.224 0.03-.01 .04-.00 .35 .34 .18 192.000 2480 1001 2231 2225 46.0 14.224 3.55 2.09 0.137 0.006 0.5 0.060 0.297 1.53-.00 .02-.01 .40 .37 .19 224.000 2915 1055 2608 2265 56.7 10.915 2.56 2.06 0.188 -0.010 0.5 0.116 0.400 2.40-.03 .04-.01 .42 .39 .19 256.000 3245 1013 2926 2107 66.5 7.624 1.76 1.99 0.274 -0.030 0.5 0.298 0.590 0.00-.10 .01-.01 .46 .41 .20 288.000 3563 980 3224 1966 65.3 8.048 1.76 1.86 0.283 -0.016 0.6 0.000 0.574 0.00-.08 .01-.01 .46 .41 .20 320.000 3805 899 3453 1839 63.8 7.924 1.71 1.71 0.359 0.007 0.7 0.000 0.725 0.00-.03 .02-.01 .46 .41 .21 352.000 3961 849 3596 1706 62.2 7.671 1.66 1.54 0.430 0.005 0.8 0.000 0.848 0.00-.06 .00-.01 .48 .41 .22 384.000 4067 765 3711 1558 63.5 6.989 1.49 1.34 0.517 0.012 0.9 0.000 0.956 0.00-.05 .01-.01 .49 .41 .22 416.000 4062 720 3703 1443 67.3 6.190 1.28 1.13 0.604 -0.016 1.0 0.000 1.041 0.00-.04 .02-.00 .51 .43 .22 448.000 3998 604 3648 1229 71.1 5.676 1.12 0.84 0.591 -0.004 1.0 0.000 1.054 0.00-.13 .01-.01 .63 .48 .23 480.000 2111 218 1989 460 70.9 6.743 1.25 0.44 0.578 0.004 1.1 0.000 1.122 0.00-.52 .05-.02 1.2 .54 .23 512.000 Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1254 660 1254 662 47.4 7.913 2.31 0.90 0.309 -0.016 1.1 0.000 0.621 0.00-.11 .25-.02 .63 .69 .21 32.000 2254 1159 2237 1229 48.3 9.204 2.43 1.20 0.271 0.025 1.0 0.106 0.548 3.59-.05 .05 .00 .57 .44 .24 64.000 2459 1156 2434 1326 51.6 10.071 2.48 1.37 0.228 0.025 0.8 0.117 0.456 0.52-.08 .04-.01 .55 .41 .25 96.000 2602 1191 2581 1470 57.3 10.549 2.45 1.50 0.218 0.010 0.7 0.020 0.415 2.05-.08 .02-.01 .57 .39 .24 128.000 2783 1152 2754 1570 59.4 11.123 2.44 1.63 0.201 -0.009 0.7 0.000 0.404 0.00-.08 .03-.01 .54 .39 .21 160.000 2904 1106 2875 1643 58.6 13.916 2.96 1.74 0.164 -0.019 0.7 0.000 0.326 0.00-.04 .05-.00 .52 .39 .19 192.000 2989 1014 2959 1644 59.0 16.291 3.44 1.82 0.149 -0.027 0.6 0.099 0.301 0.62-.04 .04-.00 .49 .37 .17 224.000 3048 905 3019 1664 60.1 16.218 3.44 1.86 0.148 -0.024 0.6 0.000 0.325 0.00-.05 .04-.01 .50 .39 .16 256.000 3037 760 3005 1663 66.3 14.921 2.97 1.95 0.142 -0.014 0.6 0.075 0.270 2.24-.06 .01-.01 .50 .39 .16 288.000 3017 625 2988 1677 64.6 17.168 3.36 1.92 0.133 0.005 0.6 0.091 0.300 1.59-.06 .02-.00 .48 .37 .17 320.000 2920 489 2890 1657 64.3 15.200 3.07 1.84 0.152 0.008 0.6 0.052 0.354 6.45-.06 .01-.01 .49 .37 .18 352.000 2781 366 2757 1609 61.3 12.459 2.63 1.72 0.166 0.008 0.6 0.055 0.416 5.67-.08 .02-.00 .50 .37 .21 384.000 2658 239 2628 1528 57.1 11.286 2.56 1.57 0.203 0.020 0.7 0.037 0.540 1.13-.09-.01-.01 .50 .37 .24 416.000 2443 132 2416 1428 54.9 10.047 2.43 1.43 0.230 0.034 0.8 0.111 0.549 2.05-.10-.03-.01 .53 .41 .25 448.000 2274 50 2246 1297 55.1 8.168 2.11 1.27 0.273 0.017 0.9 0.091 0.863 4.52-.12-.04-.01 .60 .42 .25 480.000 1233 1 1226 734 49.3 8.495 2.47 0.99 0.286 0.025 1.0 0.905 0.513 0.40-.07-.18-.02 .59 .60 .23 512.000 Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 633 214 617 437 70.1 9.013 1.87 2.31 0.211 -0.072 0.4 0.000 0.428 0.00-.07 .02-.01 .47 .42 .15 30.000 1886 631 1808 1273 68.7 10.073 2.05 2.26 0.185 -0.050 0.4 0.000 0.412 0.00-.07 .04-.01 .47 .40 .16 60.000 3053 1007 2909 2042 64.8 12.483 2.49 2.19 0.156 -0.021 0.4 0.039 0.328 2.76-.05 .03-.01 .46 .40 .16 90.000 4110 1297 3909 2664 62.5 13.197 2.71 2.08 0.150 -0.005 0.5 0.419 0.322 0.03-.05 .02-.01 .46 .39 .18 120.000 4991 1503 4727 3131 57.3 13.385 2.87 1.96 0.161 0.000 0.6 0.063 0.346 3.39-.05 .02-.01 .45 .39 .20 150.000 5757 1585 5426 3364 55.3 15.863 3.58 1.79 0.149 0.002 0.7 0.055 0.317 6.65-.03 .02-.00 .45 .37 .21 180.000 6307 1643 5995 3398 54.6 14.909 3.55 1.58 0.174 0.005 0.8 0.031 0.385 2.48-.02 .01-.00 .45 .37 .21 210.000 6637 1648 6337 3428 53.5 11.336 2.81 1.28 0.217 0.012 1.0 0.046 0.429 1.69-.04 .02-.00 .47 .38 .22 240.000 4416 1034 4256 2121 55.3 10.134 2.43 0.99 0.236 0.018 1.1 0.087 0.447 0.59-.13 .00-.01 .60 .41 .24 270.000 2866 443 2766 943 66.0 7.992 1.65 0.55 0.302 0.002 1.2 0.141 0.580 0.62-.35 .04-.02 .99 .67 .27 300.000 Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 5906 1095 4471 5361 36.4 27.633 7.21 2.15 0.089 0.030 0.7 0.058 0.149 2.68-.02-.00 .01 .36 .34 .19 2.000 14457 1567 13169 6232 70.0 6.677 1.37 1.45 0.440 -0.028 0.8 0.298 0.836 0.00-.10-.02-.01 .57 .42 .22 3.000 5938 3862 4686 5132 41.7 24.328 6.37 2.16 0.096 -0.028 0.7 0.076 0.210 0.91 .04 .06-.00 .37 .35 .19 4.000 14355 4481 13093 6076 62.1 7.517 1.63 1.32 0.410 0.016 0.8 0.000 0.819 0.00-.10 .05-.01 .60 .45 .22 5.000 Region# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 5994 1986 5422 4028 66.9 11.351 2.29 2.22 0.168 -0.033 0.4 0.039 0.360 2.76-.06 .03-.01 .47 .40 .16 2.000 5984 1059 5696 2119 67.7 6.517 1.32 1.22 0.531 -0.002 0.9 0.000 1.009 0.00-.10 .01-.01 .58 .38 .18 3.000 7661 585 7282 2920 69.9 6.507 1.31 1.28 0.512 -0.026 0.9 0.000 0.862 0.00-.11-.03-.01 .62 .45 .23 4.000 3759 332 3339 2793 51.8 9.285 2.50 1.75 0.220 0.034 0.7 0.099 0.359 1.55-.07-.02-.02 .41 .39 .22 5.000 2360 297 1952 2257 26.7 29.968 8.76 2.03 0.082 0.038 0.7 0.046 0.134 6.46-.02-.00 .02 .32 .30 .20 6.000 1313 590 990 1143 27.2 79.136 18.08 3.02 0.057 -0.004 0.8 0.093 0.121 1.28 .06 .05 .02 .34 .28 .15 7.000 2368 1834 1961 2248 32.8 23.071 7.13 2.01 0.090 -0.026 0.7 0.071 0.190 1.00 .06 .06-.00 .32 .32 .21 8.000 3682 2081 3408 2469 52.6 9.097 2.43 1.74 0.244 -0.006 0.7 0.000 0.531 0.00-.02 .04-.01 .41 .41 .22 9.000 7535 2241 7166 2824 61.0 7.641 1.62 1.14 0.457 0.031 0.9 0.000 0.903 0.00-.13 .06-.01 .66 .48 .23 10.000 Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.380 2020 162 1976 488 61.5 16.916 2.92 2.00 0.120 0.015 0.7 0.063 0.465 1.90-.04-.01 .00 .48 .40 .20 31.497 2015 51 1962 386 64.5 14.180 2.75 1.86 0.069 0.003 0.6 1.378 0.129 0.00-.05 .00-.00 .47 .39 .20 61.614 1997 45 1981 429 62.1 13.165 2.60 1.83 0.078 0.019 0.6 0.013 0.104 0.00-.08 .03-.00 .50 .40 .20 91.731 2005 54 1997 498 62.4 13.376 2.73 1.77 0.078 0.022 0.6 0.061 0.084 0.00-.07 .04-.01 .48 .40 .21 121.848 2059 64 2053 614 58.4 11.933 2.50 1.74 0.103 0.022 0.5 0.181 0.124 0.00-.07 .03 .00 .49 .39 .21 151.965 2042 61 2036 695 61.1 12.276 2.55 1.73 0.106 0.025 0.6 0.011 0.143 0.00-.08 .05-.00 .51 .41 .21 182.082 2029 106 2021 875 58.9 12.542 2.70 1.69 0.116 0.021 0.5 0.000 0.149 0.00-.07 .03-.00 .49 .40 .21 212.199 2031 124 2021 1075 52.8 14.196 3.13 1.64 0.139 0.021 0.5 0.088 0.122 0.00-.08 .02-.01 .50 .39 .21 242.316 2056 200 2039 1400 60.0 13.648 3.10 1.61 0.166 0.008 0.6 0.000 0.174 0.00-.07 .03-.02 .51 .39 .21 272.433 2057 330 2017 1769 60.9 11.623 2.68 1.57 0.235 -0.024 0.7 0.000 0.250 0.00-.07 .00-.01 .54 .40 .21 302.550 2022 525 1961 1886 58.4 12.335 2.93 1.54 0.251 0.011 0.8 0.000 0.357 0.00-.05 .01-.01 .52 .40 .21 332.667 2053 837 1976 1902 58.4 11.010 2.68 1.49 0.262 -0.002 0.8 0.000 0.444 0.00-.08 .01-.02 .55 .42 .21 362.784 2032 1071 1967 1857 57.0 11.084 2.71 1.47 0.261 0.018 0.8 0.000 0.482 0.00-.07-.00-.02 .55 .42 .21 392.901 2055 1344 1985 1893 55.1 13.039 3.15 1.47 0.230 0.013 0.8 0.000 0.442 0.00-.07 .01-.01 .52 .42 .21 423.018 2032 1531 1964 1899 54.5 12.579 3.07 1.47 0.243 -0.005 0.8 0.000 0.473 0.00-.09 .03-.00 .53 .43 .21 453.135 2042 1668 1978 1880 53.5 11.964 2.95 1.46 0.261 -0.009 0.8 0.000 0.546 0.00-.07 .02-.00 .54 .41 .21 483.252 2035 1161 2003 1272 56.3 11.623 2.85 1.47 0.181 -0.040 0.7 0.000 0.405 0.00-.08 .03-.00 .57 .43 .21 513.369 2030 732 2006 810 56.2 10.897 2.66 1.47 0.150 -0.046 0.7 0.000 0.319 0.00-.10 .01-.01 .60 .42 .21 543.486 2031 548 1999 606 56.7 11.327 2.75 1.47 0.106 -0.034 0.7 0.000 0.225 0.00-.06 .01 .00 .60 .43 .21 573.603 2013 391 1969 567 55.3 12.286 2.95 1.47 0.188 -0.061 1.0 0.085 0.252 0.00-.07 .02-.01 .62 .45 .21 603.720 Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 30.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 40.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 50.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 60.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 70.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 80.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 90.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 100.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 110.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 120.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 130.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 140.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 150.000 2079 410 2033 588 55.1 12.257 2.95 1.47 0.185 -0.060 1.0 0.085 0.252 0.00-.07 .01-.01 .61 .45 .21 160.000 2235 615 2197 680 56.6 11.228 2.72 1.47 0.111 -0.036 0.7 0.000 0.234 0.00-.07 .02 .00 .61 .43 .21 170.000 2234 870 2201 963 55.6 11.534 2.82 1.47 0.149 -0.048 0.7 0.000 0.322 0.00-.09 .02-.00 .59 .42 .21 180.000 2291 1509 2240 1659 58.3 10.482 2.59 1.47 0.218 -0.033 0.7 0.000 0.480 0.00-.09 .03-.01 .55 .43 .21 190.000 2246 1821 2155 2120 53.0 12.279 3.02 1.46 0.269 -0.010 0.8 0.000 0.549 0.00-.07 .02-.00 .54 .42 .21 200.000 2244 1591 2159 2081 52.6 13.727 3.32 1.47 0.222 0.010 0.8 0.000 0.426 0.00-.07 .02-.01 .53 .42 .21 210.000 2261 1303 2167 2071 56.5 12.131 2.95 1.48 0.244 0.014 0.8 0.000 0.453 0.00-.07 .01-.01 .53 .42 .21 220.000 2253 989 2157 2073 59.0 10.523 2.58 1.49 0.264 0.001 0.8 0.000 0.497 0.00-.09 .01-.02 .55 .42 .21 230.000 2258 647 2166 2109 57.9 12.261 2.94 1.52 0.252 0.015 0.8 0.000 0.352 0.00-.05 .01-.01 .53 .41 .21 240.000 2288 381 2234 1987 60.8 11.622 2.68 1.57 0.240 -0.023 0.8 0.000 0.261 0.00-.06 .00-.01 .53 .40 .21 250.000 2250 218 2228 1511 59.4 14.301 3.23 1.61 0.165 0.008 0.6 0.000 0.167 0.00-.07 .03-.02 .51 .39 .21 260.000 2251 133 2239 1161 53.1 13.261 2.92 1.65 0.137 0.023 0.5 0.088 0.131 0.00-.08 .03-.01 .50 .39 .21 270.000 2251 93 2242 906 60.8 12.145 2.59 1.69 0.115 0.022 0.5 0.000 0.143 0.00-.07 .03 .00 .50 .41 .21 280.000 2246 73 2237 723 58.3 12.447 2.59 1.73 0.102 0.023 0.6 0.049 0.138 0.00-.08 .05-.01 .50 .40 .21 290.000 2265 67 2254 643 62.1 12.732 2.65 1.76 0.093 0.027 0.6 0.085 0.119 0.00-.07 .04-.00 .49 .39 .21 300.000 2230 60 2216 500 61.0 13.069 2.60 1.81 0.075 0.018 0.5 0.013 0.079 0.00-.08 .04 .00 .49 .40 .21 310.000 2218 49 2150 440 64.9 12.977 2.55 1.84 0.072 0.008 0.6 1.378 0.116 0.00-.07 .01-.01 .49 .39 .20 320.000 2224 53 2178 420 62.1 16.446 2.95 1.95 0.067 -0.002 0.5 0.126 0.105 0.63-.05-.01 .00 .47 .40 .20 330.000 332 123 329 166 59.3 21.963 3.32 2.18 0.227 0.077 1.0 0.049 0.632 2.59 .03 .01 .01 .46 .40 .19 340.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 350.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 360.000 Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.010 2026 163 1981 490 61.5 16.883 2.92 2.00 0.120 0.015 0.7 0.063 0.465 1.90-.04-.01 .00 .48 .41 .20 0.262 2007 50 1954 384 64.5 14.213 2.75 1.86 0.068 0.003 0.6 1.378 0.127 0.00-.05 .00-.00 .47 .39 .20 0.514 1990 45 1975 426 62.1 13.082 2.58 1.83 0.078 0.019 0.6 0.000 0.104 0.00-.08 .03-.00 .50 .40 .20 0.766 1994 53 1986 492 62.4 13.483 2.75 1.77 0.078 0.021 0.6 0.036 0.084 0.00-.07 .04-.00 .49 .40 .21 1.018 2129 68 2120 642 58.6 12.020 2.52 1.74 0.101 0.022 0.5 0.181 0.118 0.00-.07 .04 .00 .49 .39 .21 1.270 2006 59 2001 682 61.1 12.143 2.52 1.73 0.108 0.025 0.6 0.011 0.155 0.00-.08 .05-.00 .51 .41 .21 1.522 2015 105 2007 869 58.9 12.576 2.71 1.68 0.116 0.020 0.5 0.000 0.149 0.00-.08 .03-.00 .49 .40 .21 1.774 2030 124 2020 1074 52.8 14.199 3.13 1.64 0.139 0.021 0.5 0.088 0.122 0.00-.08 .02-.01 .50 .39 .21 2.026 2049 199 2032 1393 60.1 13.623 3.09 1.61 0.166 0.008 0.6 0.000 0.174 0.00-.07 .03-.02 .51 .39 .21 2.278 2102 337 2061 1811 60.8 11.615 2.68 1.57 0.235 -0.022 0.7 0.000 0.256 0.00-.07 .00-.01 .54 .40 .21 2.530 2038 534 1975 1901 58.4 12.285 2.92 1.53 0.254 0.012 0.8 0.000 0.359 0.00-.06 .01-.01 .52 .40 .21 2.782 2005 826 1932 1858 58.2 11.077 2.70 1.50 0.258 -0.005 0.8 0.000 0.440 0.00-.08 .01-.02 .54 .42 .21 3.034 2030 1070 1964 1855 57.1 11.075 2.71 1.47 0.261 0.018 0.8 0.000 0.483 0.00-.07-.00-.02 .55 .42 .21 3.286 2013 1309 1946 1854 55.0 12.908 3.13 1.47 0.232 0.014 0.8 0.000 0.446 0.00-.07 .01-.01 .52 .42 .21 3.538 2142 1621 2064 2004 54.8 12.531 3.06 1.46 0.244 -0.008 0.8 0.000 0.475 0.00-.09 .03-.01 .53 .43 .21 3.790 1988 1620 1930 1826 53.3 12.160 3.00 1.47 0.257 -0.007 0.8 0.000 0.540 0.00-.07 .02-.00 .54 .42 .21 4.042 2031 1157 2003 1264 56.4 11.589 2.84 1.47 0.181 -0.040 0.7 0.000 0.404 0.00-.08 .03-.00 .57 .43 .21 4.294 2028 732 2005 810 56.1 10.910 2.67 1.47 0.150 -0.047 0.7 0.000 0.321 0.00-.10 .01-.01 .60 .42 .21 4.546 2013 539 1981 596 56.8 11.340 2.75 1.47 0.105 -0.034 0.7 0.000 0.222 0.00-.06 .01 .00 .60 .43 .21 4.798 2020 394 1976 570 55.3 12.276 2.95 1.47 0.188 -0.061 1.0 0.085 0.252 0.00-.07 .02-.01 .62 .45 .21 5.050 Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 40656 11005 29245 22801 58.2 12.596 2.81 1.61 0.181 0.000 0.7 0.063 0.378 1.90-.07 .02-.01 .53 .41 .21 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 11.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 12.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 13.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 14.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 15.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 16.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 17.000 Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 11082 2421 10098 5080 99.1 -0.844 -0.20 1.39 1.216 -1.282 0.8 0.225 2.260 5.67-.11 .00-.00 .63 .47 .23 0.100 4222 985 4063 2067 89.6 4.468 1.03 1.40 0.613 -0.039 0.6 0.037 1.167 10.84-.09 .01-.00 .59 .45 .22 0.200 4327 1026 4203 2085 72.4 6.747 1.54 1.41 0.450 0.032 0.7 0.737 0.854 1.27-.10 .02-.01 .58 .44 .22 0.300 4091 1016 3970 2022 53.6 8.703 1.99 1.47 0.369 0.068 0.7 0.000 0.738 0.00-.07 .02-.01 .52 .42 .21 0.400 3842 1019 3699 1991 41.2 10.420 2.40 1.55 0.324 0.076 0.7 0.289 0.663 3.97-.05 .02-.01 .50 .40 .20 0.500 2455 654 2384 1327 35.5 11.848 2.69 1.65 0.294 0.073 0.7 0.217 0.607 0.00-.04 .01-.01 .47 .39 .20 0.600 2261 661 2138 1388 31.4 12.809 2.83 1.79 0.245 0.049 0.7 0.322 0.507 0.00-.06 .02-.02 .45 .39 .20 0.700 1608 527 1500 1073 18.7 14.928 3.13 1.90 0.189 0.040 0.6 0.390 0.420 0.58-.07 .04-.01 .46 .37 .18 0.800 2140 717 1845 1587 4.8 18.480 3.73 2.02 0.150 0.024 0.6 0.128 0.338 1.40-.08 .04-.02 .39 .34 .17 0.900 4628 1979 2793 4181 0.0 59.674 11.39 2.28 0.066 0.003 0.7 0.051 0.138 2.02 .04 .05 .01 .26 .23 .16 1.000 Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 40656 11005 29245 22801 58.2 12.596 2.81 1.61 0.181 0.000 0.7 0.063 0.378 1.90-.07 .02-.01 .53 .41 .21 0.020 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.040 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.060 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.080 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.100 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.120 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.140 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.160 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.180 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.200 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.220 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.240 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.260 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.280 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.300 PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 228 12 219 23 36.0 19.196 3.29 0.00 0.388 0.002 1.5 0.000 1.004 0.00 .43 .03 .01 1.7 .98 .28 68.727 288 28 280 56 89.2 4.030 0.72 0.12 0.686 -0.076 0.7 0.000 1.526 0.00-1.6 .19-.02 1.9 .95 .25 137.453 747 116 711 215 81.3 3.628 0.68 0.29 0.723 -0.074 1.0 0.000 1.401 0.00-1.1 .11-.05 1.3 .75 .23 274.906 3687 794 3305 1460 71.0 4.835 1.01 0.74 0.605 -0.026 1.0 0.000 1.081 0.00-.16 .02-.02 .60 .44 .21 549.812 22976 5571 19098 11075 64.8 7.244 1.61 1.57 0.368 -0.015 0.7 0.185 0.710 0.54-.04 .01-.01 .48 .41 .21 1099.625 11556 3927 8712 8861 44.4 16.128 3.81 2.06 0.126 0.014 0.6 0.074 0.271 1.73-.02 .02-.01 .38 .35 .20 2199.250 987 476 892 946 7.0 67.263 17.66 2.24 0.058 0.003 1.0 0.034 0.122 3.49 .06 .04 .03 .21 .19 .21 4398.500 137 60 125 126 1.5 216.459 37.00 2.60 0.053 0.008 1.9 0.096 0.102 0.33 .07 .05 .03 .18 .11 .28 8797.000 40 17 35 32 0.0 661.914 63.30 3.05 0.048 0.004 3.1 0.000 0.098 0.00 .10 .08 .03 .17 .11 .22 17594.000 10 4 9 7 0.0 1068.934 89.46 2.85 0.033 0.011 2.9 0.000 0.053 0.00 .14 .04 .11 .19 .06 .31 35188.000 BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1523 237 1396 420 72.6 7.042 1.29 0.22 0.527 -0.020 1.0 0.000 1.071 0.00-.87 .11-.04 1.4 .82 .26 0.416 3247 785 2829 1392 67.5 5.795 1.18 0.65 0.537 0.013 1.1 0.000 0.958 0.00-.11 .01-.02 .55 .41 .24 0.831 6642 1440 5964 2871 60.6 6.640 1.56 1.06 0.448 -0.006 1.1 0.088 0.875 0.00-.03 .00-.00 .50 .40 .23 1.247 9628 2546 8589 5013 53.3 8.770 2.21 1.47 0.302 0.013 0.9 0.064 0.583 45.26-.03 .00-.01 .45 .39 .22 1.662 10020 3059 8820 5939 60.3 10.409 2.29 1.86 0.192 0.014 0.6 0.093 0.371 0.22-.05 .02-.01 .45 .39 .20 2.078 6956 2238 5945 4985 61.0 14.510 3.01 2.26 0.127 -0.026 0.5 0.055 0.247 1.62-.04 .03-.00 .44 .38 .18 2.494 1716 424 1574 1381 40.6 34.694 7.47 2.64 0.071 -0.003 0.5 0.081 0.135 1.17 .00 .05 .01 .37 .33 .16 2.909 598 229 519 521 26.1 69.845 15.69 3.10 0.060 -0.006 0.7 0.014 0.130 11.78 .05 .06 .02 .32 .28 .16 3.325 268 46 242 228 22.0 123.165 23.27 3.50 0.051 0.018 0.8 0.081 0.083 1.59 .01 .05 .01 .28 .25 .13 3.740 58 1 57 51 10.3 249.916 35.27 3.86 0.038 0.011 0.9 0.000 2.573 0.00-.02 .08-.01 .22 .16 .09 4.156 ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 618 69 606 145 86.6 3.167 0.59 0.44 0.606 -0.057 0.8 0.000 1.347 0.00-2.0 .13-.13 2.1 .85 .27 -1.380 192 31 192 70 78.6 4.392 0.87 0.90 0.662 -0.151 0.9 0.000 1.022 0.00-1.3 .09-.14 1.3 .66 .26 -1.260 267 56 266 121 74.9 5.005 1.03 1.08 0.462 -0.043 0.7 0.000 0.873 0.00-1.2 .07-.16 1.2 .64 .27 -1.140 407 72 407 167 76.2 5.277 1.09 1.24 0.441 -0.051 0.7 0.000 0.813 0.00-1.1 .04-.11 1.1 .53 .23 -1.020 598 135 594 299 70.2 6.227 1.32 1.36 0.423 -0.037 0.7 0.000 0.844 0.00-.96 .03-.09 .96 .49 .22 -0.900 851 185 843 409 68.9 6.799 1.44 1.43 0.385 -0.018 0.7 0.000 0.797 0.00-.84 .04-.10 .84 .48 .22 -0.780 1424 318 1416 688 68.8 6.674 1.44 1.52 0.367 -0.021 0.7 0.122 0.787 1.56-.72 .04-.08 .72 .45 .22 -0.660 1765 396 1747 870 62.8 7.641 1.67 1.55 0.331 -0.003 0.7 0.434 0.700 4.52-.59 .02-.06 .59 .42 .21 -0.540 2404 605 2361 1346 60.5 8.353 1.84 1.59 0.304 -0.012 0.7 0.231 0.678 0.33-.48 .03-.05 .48 .40 .21 -0.420 3165 844 3085 1794 56.7 9.438 2.08 1.62 0.246 0.025 0.7 0.028 0.587 1.94-.36 .03-.04 .36 .40 .20 -0.300 3774 933 3683 2199 55.2 11.016 2.48 1.65 0.206 0.023 0.7 0.036 0.575 2.32-.24 .02-.03 .24 .38 .20 -0.180 4188 1132 4056 2515 52.6 14.629 3.31 1.70 0.157 0.024 0.7 0.030 0.471 2.05-.12 .01-.01 .13 .38 .20 -0.060 4849 1378 4657 2946 50.7 19.548 4.39 1.74 0.122 0.016 0.7 0.069 0.351 2.07-.00 .02 .00 .04 .37 .20 0.060 4055 1263 3896 2501 49.7 19.509 4.39 1.72 0.124 -0.002 0.7 0.064 0.264 1.83 .12 .02 .01 .13 .37 .20 0.180 3526 1186 3423 2145 51.7 19.361 4.42 1.71 0.122 -0.016 0.7 0.123 0.202 2.16 .24 .01 .03 .24 .37 .20 0.300 2682 889 2637 1583 57.3 12.909 2.98 1.67 0.176 -0.027 0.8 0.016 0.282 0.00 .36 .01 .03 .36 .38 .21 0.420 1984 609 1959 1128 62.5 9.658 2.24 1.63 0.242 -0.034 0.8 0.126 0.395 0.00 .48 .00 .04 .48 .40 .22 0.540 1369 336 1356 712 68.6 6.954 1.60 1.58 0.363 -0.027 0.8 0.000 0.563 0.00 .59-.01 .08 .59 .41 .21 0.660 1010 245 1004 483 70.3 5.725 1.32 1.57 0.407 -0.019 0.7 0.035 0.728 0.00 .72-.02 .08 .72 .40 .22 0.780 604 136 603 277 75.0 5.173 1.18 1.51 0.443 -0.014 0.7 0.000 0.832 0.00 .84-.01 .08 .84 .42 .21 0.900 351 73 349 173 74.6 5.225 1.21 1.53 0.515 -0.038 0.7 0.000 0.833 0.00 .95-.00 .09 .95 .40 .22 1.020 228 64 226 117 76.3 4.298 0.97 1.46 0.586 -0.107 1.4 0.000 0.923 0.00 1.1 .01 .12 1.1 .47 .23 1.140 126 23 126 51 76.2 5.391 1.20 1.42 0.556 -0.026 0.8 0.000 1.000 0.00 1.2-.03 .10 1.2 .49 .23 1.260 75 12 75 22 81.3 4.257 0.95 1.28 0.680 -0.075 0.8 0.000 1.242 0.00 1.3-.03 .11 1.3 .49 .23 1.380 144 15 141 40 45.1 16.262 3.16 0.69 0.531 -0.018 1.1 0.000 1.356 0.00 1.8 .09 .16 1.8 .86 .27 1.500 ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 80 8 80 21 82.5 5.653 1.13 0.54 0.521 -0.064 0.8 0.000 0.916 0.00-.78-1.7-.14 1.7 1.8 .32 -1.380 34 9 34 15 79.4 3.355 0.75 1.20 0.329 0.097 0.6 0.000 1.038 0.00-.48-1.3-.00 .94 1.3 .26 -1.260 92 18 92 42 77.2 4.441 1.02 1.23 0.507 -0.026 0.7 0.000 0.884 0.00-.25-1.2-.09 .92 1.2 .29 -1.140 128 33 128 68 84.4 4.355 1.00 1.31 0.720 -0.196 0.7 0.000 1.309 0.00-.25-1.1-.05 .93 1.1 .25 -1.020 276 57 275 137 75.4 4.676 1.10 1.46 0.434 -0.033 0.7 1.378 0.804 0.00-.10-.96-.04 .67 .96 .24 -0.900 456 126 454 248 72.6 5.398 1.28 1.46 0.505 -0.048 0.8 0.000 0.964 0.00-.10-.84-.03 .63 .84 .24 -0.780 857 206 855 443 72.8 4.943 1.16 1.51 0.436 -0.060 0.7 0.000 0.898 0.00-.05-.71-.00 .60 .72 .22 -0.660 1351 334 1335 695 67.6 6.336 1.47 1.51 0.371 0.005 0.7 0.035 0.756 0.00-.06-.60-.01 .57 .60 .23 -0.540 1992 508 1973 1053 64.8 6.789 1.57 1.54 0.345 -0.004 0.7 0.232 0.734 0.00-.07-.48-.00 .51 .48 .21 -0.420 2839 707 2790 1517 61.3 7.649 1.75 1.56 0.310 -0.007 0.7 0.000 0.609 0.00-.05-.36-.00 .51 .36 .21 -0.300 3765 947 3662 2051 58.2 9.336 2.11 1.59 0.243 0.012 0.7 0.049 0.532 2.32-.05-.24-.01 .48 .24 .20 -0.180 4624 1249 4459 2644 55.2 12.371 2.78 1.64 0.187 0.000 0.7 0.041 0.382 9.35-.05-.12-.00 .48 .13 .20 -0.060 5572 1578 5281 3323 50.9 20.813 4.53 1.72 0.118 -0.002 0.7 0.078 0.230 1.06-.04 .00 .00 .46 .04 .20 0.060 5171 1505 4901 3113 50.2 23.165 5.00 1.72 0.119 0.008 0.8 0.055 0.237 1.50-.06 .12-.00 .46 .12 .20 0.180 4166 1154 4027 2399 53.0 13.654 3.00 1.66 0.158 0.000 0.7 0.080 0.398 1.13-.07 .24-.00 .49 .24 .20 0.300 3356 947 3286 1866 59.5 10.036 2.23 1.62 0.219 -0.001 0.7 0.107 0.526 0.73-.07 .36-.01 .51 .36 .21 0.420 2256 611 2209 1267 61.5 7.832 1.77 1.57 0.290 -0.009 0.7 0.534 0.579 0.71-.10 .48-.01 .54 .48 .21 0.540 1484 408 1473 794 63.7 7.153 1.64 1.55 0.330 -0.007 0.7 0.367 0.671 5.67-.10 .60-.01 .56 .60 .22 0.660 925 258 919 498 70.1 5.964 1.35 1.51 0.404 0.016 0.7 0.000 0.878 0.00-.15 .72-.03 .63 .72 .23 0.780 528 143 527 272 72.7 5.310 1.22 1.46 0.440 -0.024 0.7 0.000 0.897 0.00-.15 .84-.01 .66 .84 .23 0.900 305 92 304 164 74.1 5.092 1.17 1.46 0.399 -0.029 0.7 0.000 0.734 0.00-.17 .96-.03 .72 .96 .22 1.020 162 46 162 78 74.7 5.679 1.22 1.22 0.458 -0.041 0.8 0.000 1.109 0.00-.39 1.1-.07 .00 1.1 .25 1.140 83 18 83 37 85.5 2.858 0.64 1.17 0.809 -0.290 0.8 0.000 2.221 0.00-.34 1.2 .00 .00 1.2 .25 1.260 42 8 42 16 71.4 6.361 1.31 0.95 0.605 -0.070 0.8 0.000 1.412 0.00-.84 1.3-.09 1.9 1.3 .29 1.380 112 35 112 40 81.2 4.687 0.92 0.41 0.497 -0.046 0.7 0.000 1.008 0.00-.90 1.8-.09 1.7 1.9 .25 1.500 ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.380 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.260 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.140 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.020 1 0 1 1 0.0 59.113 32.18 0.40 0.085 -0.085 2.7 0.000 0.000 0.00 .38-.15-.99 .38 .15 .99 -0.900 2 2 2 2 0.0 30.722 24.70 0.56 0.109 -0.109 2.6 0.000 0.218 0.00 .29-.13-.78 .34 .14 .78 -0.780 10 2 10 5 60.0 31.515 7.52 1.04 0.054 0.049 1.0 0.000 0.209 0.00-.31-.34-.69 .72 .53 .69 -0.660 123 25 123 57 70.7 9.372 2.21 1.15 0.194 0.014 1.0 0.000 0.404 0.00-.71-.15-.58 1.2 .79 .58 -0.540 821 209 819 432 67.8 6.208 1.45 1.30 0.347 -0.006 0.8 0.035 0.713 45.26-.41-.01-.46 .76 .56 .47 -0.420 2594 630 2559 1329 62.8 7.863 1.78 1.41 0.316 0.013 0.8 0.192 0.587 0.73-.29 .02-.35 .65 .46 .35 -0.300 4667 1158 4540 2492 60.0 9.591 2.14 1.55 0.236 0.009 0.7 0.309 0.489 0.00-.19 .03-.24 .55 .43 .24 -0.180 7500 2091 7084 4315 55.6 12.838 2.83 1.67 0.179 0.001 0.7 0.052 0.398 1.86-.13 .03-.12 .52 .40 .12 -0.060 9912 2757 9124 5909 53.8 16.972 3.69 1.71 0.144 0.000 0.7 0.060 0.336 2.48-.06 .02-.00 .49 .39 .04 0.060 7424 2149 7005 4258 57.4 13.402 3.00 1.67 0.169 -0.003 0.7 0.033 0.321 1.36 .00 .02 .12 .49 .39 .12 0.180 4655 1259 4509 2521 61.7 11.037 2.52 1.57 0.198 -0.004 0.8 0.061 0.348 0.18 .06 .01 .23 .50 .39 .24 0.300 2243 532 2208 1120 65.6 7.857 1.83 1.43 0.276 -0.001 0.8 0.071 0.571 5.67 .14 .01 .35 .52 .42 .35 0.420 625 167 622 308 67.7 8.819 2.15 1.38 0.217 -0.027 0.8 0.000 0.418 0.00 .21 .01 .47 .58 .48 .47 0.540 74 21 74 48 63.5 17.217 4.87 1.42 0.109 0.046 0.9 1.401 0.486 1.64 .28 .03 .58 .60 .49 .58 0.660 4 2 4 3 25.0 26.104 11.96 0.82 0.109 -0.080 2.5 0.000 0.191 0.00 .18-.13 .72 .35 .22 .72 0.780 1 1 1 1 0.0 366.651 68.05 1.65 0.022 -0.022 1.5 0.000 0.045 0.00 .33-.02 .82 .33 .02 .82 0.900 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.020 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.140 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.260 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.380 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.500 #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 17855 0 17855 0 66.0 8.916 1.80 1.42 0.000 0.000 0.0 0.000 0.000 0.00-.10 .01-.01 .61 .44 .22 1.000 22738 10984 11369 22738 52.2 15.416 3.76 1.76 0.181 0.000 0.7 0.000 0.379 0.00-.05 .02-.01 .45 .39 .20 2.000 63 21 21 63 31.7 37.738 8.68 2.27 0.099 0.000 0.8 0.063 0.168 1.90-.05 .02 .02 .35 .28 .19 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 6810 2933 3680 6245 32.9 36.678 9.39 2.34 0.074 0.000 0.7 0.058 0.156 1.98 .03 .04 .01 .34 .32 .18 1.615 6017 2235 3636 4759 57.7 10.262 2.48 2.04 0.187 0.000 0.6 0.066 0.395 1.71-.04 .02-.01 .43 .39 .19 1.282 5114 1493 3564 3097 63.5 8.456 1.87 1.89 0.255 0.000 0.6 0.187 0.522 1.39-.07 .02-.01 .45 .41 .20 1.120 4565 1134 3425 2280 60.3 8.253 1.84 1.69 0.344 0.000 0.7 0.000 0.688 0.00-.06 .01-.01 .46 .41 .20 1.018 4203 911 3292 1822 60.7 7.465 1.67 1.52 0.452 0.000 0.9 0.000 0.876 0.00-.04 .01-.00 .48 .40 .21 0.945 3841 735 3106 1470 63.4 6.758 1.48 1.32 0.522 0.000 1.0 0.000 0.959 0.00-.03 .00-.01 .48 .39 .22 0.889 3565 633 2932 1266 64.8 6.534 1.38 1.12 0.599 0.000 1.0 0.000 1.074 0.00-.04 .00-.00 .51 .41 .23 0.845 3321 539 2782 1078 68.7 5.803 1.17 0.88 0.571 0.000 1.0 0.000 0.990 0.00-.07 .02-.01 .54 .42 .23 0.808 2575 364 2211 728 74.7 5.343 1.00 0.55 0.621 0.000 1.1 0.000 1.132 0.00-.39 .03-.03 .86 .52 .24 0.777 645 28 617 56 68.4 9.311 1.61 0.15 0.417 0.000 0.9 0.000 1.030 0.00-.77 .11-.02 1.7 .89 .28 0.750 Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 13624 3480 11660 7225 99.0 -0.749 -0.19 1.55 1.217 -1.375 0.8 0.337 2.316 2.70-.09 .01-.00 .60 .46 .22 3.413 7117 1955 6554 4070 88.6 5.087 1.25 1.59 0.401 0.006 0.6 0.276 0.782 0.12-.08 .02-.00 .53 .43 .21 6.825 9862 2556 8789 5226 38.6 9.864 2.20 1.52 0.258 0.051 0.7 0.207 0.508 0.99-.08 .02-.01 .51 .40 .21 13.651 6492 1755 5614 3496 0.9 18.595 3.72 1.57 0.184 0.055 0.8 0.073 0.401 2.12-.07 .03-.01 .46 .36 .20 27.302 2202 747 1617 1613 0.0 37.538 6.56 2.01 0.086 0.013 0.7 0.074 0.184 1.25 .00 .04-.01 .44 .30 .16 54.603 867 328 578 748 0.0 74.418 11.92 2.32 0.069 0.012 0.9 0.058 0.157 0.69 .05 .08 .01 .27 .20 .16 109.206 331 127 213 288 0.0 148.181 20.35 2.65 0.055 0.003 1.2 0.075 0.118 1.59 .08 .06 .02 .21 .14 .16 218.413 115 44 72 104 0.0 295.070 33.82 2.99 0.048 0.003 1.8 0.013 0.105 12.33 .09 .08 .05 .18 .12 .18 436.825 31 8 23 22 0.0 596.547 55.65 3.33 0.060 0.011 3.6 0.000 0.119 0.00 .09 .09 .03 .17 .12 .12 873.650 15 5 11 9 0.0 1297.569 79.88 3.42 0.029 0.001 2.3 0.000 0.057 0.00 .11 .07 .04 .16 .10 .14 1747.300 #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 20058 4638 16918 9957100.0 1.305 0.30 1.55 0.837 -0.554 0.7 0.424 1.660 1.14-.09 .01-.01 .60 .45 .22 1.589 7421 1927 6950 4010 48.6 9.086 2.03 1.57 0.289 0.042 0.6 0.162 0.593 1.31-.08 .02-.01 .50 .40 .21 2.524 6767 1952 6262 3869 0.0 14.587 3.17 1.55 0.222 0.062 0.7 0.102 0.473 2.87-.07 .02-.01 .46 .38 .20 4.010 3494 1271 3180 2360 0.0 23.468 4.91 1.67 0.142 0.047 0.8 0.158 0.330 0.00-.03 .03-.01 .42 .33 .19 6.371 1337 519 1145 1160 0.0 39.401 8.08 2.10 0.084 0.019 0.8 0.055 0.184 1.69 .06 .06-.01 .36 .29 .15 10.121 893 407 754 822 0.0 62.728 12.62 2.13 0.072 0.006 1.0 0.015 0.156 6.69 .09 .06 .01 .25 .23 .15 16.080 426 183 359 395 0.0 108.906 19.90 2.25 0.055 0.002 1.2 0.047 0.116 3.80 .10 .05 .04 .20 .15 .21 25.546 181 77 148 166 0.0 191.426 31.72 2.55 0.053 0.003 1.7 0.059 0.115 0.33 .09 .06 .06 .20 .13 .27 40.586 59 24 48 47 0.0 451.493 52.15 2.97 0.047 -0.003 2.5 0.000 0.108 0.00 .11 .07 .01 .18 .10 .23 64.480 20 7 16 15 0.0 1071.316 80.03 3.15 0.044 0.011 3.8 0.000 0.071 0.00 .09 .06 .10 .17 .09 .24 102.440 Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2674 896 1750 1903 30.7 33.489 7.00 1.91 0.015 0.001 0.1 0.040 0.030 1.93-.03 .04 .00 .41 .34 .19 0.030 2932 824 2184 1765 39.0 27.358 5.73 1.86 0.043 0.004 0.3 0.040 0.085 1.10-.04 .02 .00 .45 .36 .19 0.060 2565 790 2025 1698 36.8 24.135 5.07 1.88 0.075 0.013 0.5 0.023 0.150 4.42-.05 .04-.00 .44 .36 .19 0.090 2326 638 2118 1383 43.4 20.419 4.33 1.79 0.104 0.011 0.6 0.132 0.209 0.00-.08 .03-.00 .50 .38 .20 0.120 1921 517 1920 1151 42.8 15.300 3.29 1.69 0.133 0.019 0.6 0.102 0.264 0.38-.07 .03-.00 .50 .40 .20 0.150 2363 516 2363 1099 53.4 11.798 2.57 1.61 0.163 0.006 0.6 0.107 0.324 1.68-.07 .01-.00 .52 .39 .21 0.180 2399 438 2399 902 59.4 10.964 2.37 1.62 0.194 0.020 0.6 0.000 0.391 0.00-.07 .03-.01 .52 .41 .21 0.210 1449 431 1449 823 49.8 9.868 2.26 1.56 0.225 0.030 0.6 0.035 0.450 0.00-.08 .02-.02 .58 .41 .21 0.240 1347 375 1347 737 53.9 8.815 1.99 1.60 0.255 0.041 0.6 0.233 0.509 0.00-.06 .03-.01 .51 .42 .21 0.270 1076 343 1076 687 53.8 8.312 1.97 1.57 0.285 0.067 0.7 0.219 0.570 0.00-.06 .03-.01 .50 .42 .21 0.300 1007 289 1007 581 58.3 8.308 1.88 1.56 0.314 0.060 0.7 1.401 0.628 1.64-.11 .05-.01 .61 .45 .21 0.330 893 278 893 549 56.1 10.239 2.44 1.54 0.344 0.081 0.8 0.000 0.688 0.00-.07 .02-.01 .52 .42 .21 0.360 840 230 840 479 55.4 9.018 2.11 1.53 0.375 0.112 0.9 0.322 0.751 0.00-.10 .00-.02 .52 .42 .21 0.390 839 241 839 503 60.2 7.659 1.80 1.58 0.405 0.119 0.9 0.000 0.809 0.00-.05 .03-.01 .47 .39 .21 0.420 885 242 885 480 62.9 7.314 1.64 1.45 0.435 0.137 0.9 0.000 0.869 0.00-.10-.00-.02 .55 .42 .22 0.450 998 212 998 422 61.3 7.863 1.71 1.47 0.463 0.129 1.0 0.000 0.925 0.00-.08 .01-.01 .59 .44 .21 0.480 743 190 743 359 61.4 7.924 1.82 1.44 0.495 0.114 1.0 0.000 0.990 0.00-.07-.01-.00 .54 .43 .22 0.510 685 199 685 384 64.7 6.811 1.55 1.48 0.525 0.143 1.0 0.000 1.049 0.00-.09 .01-.01 .55 .41 .22 0.540 437 154 437 296 66.4 6.933 1.67 1.45 0.555 0.193 1.0 0.000 1.111 0.00-.07 .02-.01 .56 .41 .22 0.570 12277 3202 10583 6600 79.8 4.467 1.05 1.45 1.240 -0.203 1.1 0.414 2.315 1.66-.08 .01-.01 .59 .44 .22 0.600 dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 10044 2452 10043 5173 81.5 4.066 0.94 1.48 1.394 -0.498 1.1 0.689 2.622 0.88-.08 .01-.01 .58 .44 .21 -0.460 615 116 615 226 73.7 5.674 1.22 1.48 0.439 -0.160 0.7 0.000 0.877 0.00-.08-.01 .00 .55 .40 .22 -0.420 363 109 363 226 69.4 7.370 1.77 1.71 0.400 -0.205 0.6 0.000 0.799 0.00-.09 .02-.01 .48 .40 .21 -0.380 405 107 405 239 69.6 11.157 2.54 1.70 0.358 -0.122 0.6 0.000 0.715 0.00-.11 .03-.01 .53 .42 .20 -0.340 551 154 551 292 64.8 7.313 1.65 1.55 0.319 -0.170 0.6 1.401 0.639 1.64-.14 .00-.01 .65 .46 .22 -0.300 613 194 613 362 59.5 7.714 1.75 1.64 0.279 -0.175 0.6 0.232 0.557 0.00-.04 .04-.01 .47 .42 .21 -0.260 581 243 581 407 55.9 8.721 2.13 1.65 0.238 -0.188 0.6 0.233 0.476 0.00 .00 .01 .00 .50 .42 .20 -0.220 963 262 963 467 59.2 11.538 2.53 1.70 0.200 -0.100 0.6 0.000 0.401 0.00-.03 .04-.00 .48 .40 .21 -0.180 1040 333 1040 602 52.3 13.059 2.84 1.67 0.158 -0.122 0.6 0.124 0.316 0.00-.05 .03 .01 .50 .39 .20 -0.140 951 412 950 718 40.3 22.974 4.97 1.85 0.117 -0.097 0.6 0.190 0.234 1.13-.05 .04-.00 .52 .37 .20 -0.100 1359 537 1359 960 37.1 22.799 4.95 1.88 0.079 -0.069 0.5 0.000 0.159 0.00-.02 .05-.00 .44 .37 .19 -0.060 1717 586 1716 1072 38.2 30.484 6.41 1.91 0.038 -0.030 0.3 0.053 0.076 1.49-.02 .02 .01 .41 .36 .19 -0.020 1929 623 1276 1329 32.6 31.431 6.59 1.89 0.010 0.000 0.1 0.022 0.020 4.71-.03 .04 .00 .42 .34 .19 0.020 1960 511 1959 1267 34.7 28.976 6.02 1.86 0.038 0.034 0.3 0.032 0.074 0.64-.06 .03-.00 .45 .36 .20 0.060 2134 468 2133 1224 40.5 22.844 4.70 1.85 0.079 0.066 0.5 0.023 0.155 4.42-.07 .04-.00 .44 .37 .19 0.100 1686 384 1686 971 42.1 16.671 3.59 1.71 0.118 0.095 0.6 0.070 0.238 0.00-.08 .01-.00 .49 .40 .20 0.140 2005 327 2005 856 51.4 11.673 2.52 1.58 0.158 0.087 0.6 0.129 0.314 0.52-.09 .02-.01 .53 .40 .22 0.180 1870 311 1870 706 56.4 10.435 2.28 1.59 0.198 0.088 0.6 0.035 0.398 0.00-.09 .02-.01 .54 .41 .21 0.220 1351 304 1351 646 51.7 9.530 2.10 1.52 0.239 0.128 0.7 0.000 0.478 0.00-.10 .02-.01 .59 .43 .21 0.260 893 273 893 561 49.2 9.097 2.16 1.53 0.280 0.192 0.7 0.219 0.559 0.00-.07 .04-.02 .53 .41 .21 0.300 778 237 778 484 51.5 8.911 2.09 1.55 0.320 0.210 0.8 0.000 0.637 0.00-.07 .06-.01 .54 .43 .21 0.340 792 221 792 448 49.2 9.421 2.20 1.46 0.360 0.215 0.9 0.000 0.719 0.00-.09 .02-.02 .54 .42 .22 0.380 690 210 690 423 54.5 8.542 2.01 1.51 0.400 0.267 1.0 0.322 0.800 0.00-.04 .02-.02 .47 .40 .21 0.420 675 208 675 413 51.6 9.598 2.18 1.47 0.441 0.301 1.1 0.000 0.883 0.00-.08 .01-.02 .54 .42 .22 0.460 4691 1423 4690 2729 67.4 6.809 1.61 1.39 0.689 0.365 1.1 0.190 1.343 45.26-.09 .01-.01 .59 .44 .22 0.500 dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 31384 8083 23537 17196 59.8 11.355 2.50 1.68 0.126 0.002 0.4 0.061 0.257 1.55-.07 .02-.01 .52 .41 .21 1.000 6921 2302 5552 4451 52.9 14.234 3.34 1.39 0.290 0.004 1.4 0.026 0.614 12.33-.07 .00-.01 .55 .41 .22 2.000 1629 489 1427 905 53.0 19.802 4.66 1.27 0.287 -0.018 2.4 0.146 0.566 1.43-.06-.01-.01 .58 .43 .23 3.000 300 98 277 174 45.3 34.326 8.38 1.39 0.230 -0.023 3.4 0.159 0.471 0.18 .03 .01 .02 .47 .41 .22 4.000 100 17 96 40 46.0 51.336 11.15 1.31 0.165 0.003 4.5 0.070 0.333 0.00 .03 .00 .01 .46 .50 .23 5.000 206 7 206 15 62.6 19.335 4.24 1.39 0.236 -0.089 5.5 0.000 0.290 0.00-.12 .10-.02 .58 .59 .22 6.000 24 5 22 7 45.8 95.070 17.51 1.43 0.167 0.013 6.6 0.000 0.373 0.00 .04 .04 .01 .50 .28 .17 7.000 53 2 52 8 54.7 54.500 11.11 1.41 0.167 0.017 7.6 0.000 0.343 0.00 .07-.05-.03 .52 .33 .21 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 1 1 1 1 0.0 133.816 21.16 1.18 0.455 0.455 9.6 0.000 0.909 0.00 .64-.56 .38 .64 .56 .38 10.000 36 0 36 2 63.9 6.359 1.45 1.16 4.363 -0.516 10.8 0.000 0.000 0.00-.04 .07-.00 .53 .38 .21 11.000 1 1 1 1 0.0 33.316 24.07 1.37 0.494 0.494 11.9 0.000 0.988 0.00 .44-.27 .14 .44 .27 .14 12.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 13.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 14.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 15.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 16.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 17.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 18.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 19.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 21.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 22.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 23.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 24.000 1 0 1 1100.0 0.401 1.50 1.7941.040-41.040 61.5 0.000 0.000 0.00 1.1-.41 .18 1.1 .41 .18 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 40656 11005 29245 22801 58.2 12.596 2.81 1.61 0.181 0.000 0.7 0.063 0.378 1.90-.07 .02-.01 .53 .41 .21 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1068 1 1067 2 64.3 25.658 6.43 1.83 0.048 0.000 0.1 0.000 0.091 0.00-.04 .00-.01 .52 .40 .21 1.000 Coverage Statistics for klat0831.raw .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.615 3680 3711 99.16 1.85 0.074 2933 79.04 0.074 9.39 32.9 to 1.282 7316 7367 99.31 1.75 0.095 5168 70.15 0.187 2.48 57.7 to 1.120 10880 10961 99.26 1.65 0.109 6661 60.77 0.255 1.87 63.5 to 1.018 14305 14595 98.01 1.57 0.123 7795 53.41 0.344 1.84 60.3 to 0.945 17597 18210 96.63 1.52 0.137 8706 47.81 0.452 1.67 60.7 to 0.889 20703 21820 94.88 1.48 0.149 9441 43.27 0.522 1.48 63.4 to 0.845 23635 25416 92.99 1.44 0.162 10074 39.64 0.599 1.38 64.8 to 0.808 26417 28986 91.14 1.42 0.172 10613 36.61 0.571 1.17 68.7 to 0.777 28628 32602 87.81 1.40 0.180 10977 33.67 0.621 1.00 74.7 to 0.750 29245 36214 80.76 1.39 0.181 11005 30.39 0.417 1.61 68.4