SAINT V7.16B SAINT C:\SAXI\SAINT32\Int.slm /BATCH /NOPROMPT /SCALES:1020 !==================================================== !04/06/05 10:40:48 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 3 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 10:40:48 Initial background range (deg) = 12.00 Number of BG pixels >= 64K: 0 Initial BG frame written to klat0833._ib Nominal time per frame (s): 30.093 Intensity normalization in deg/min: 0.597994 Output intensities are multiplied by this value to place on scale of 1 min/deg Reading orientation and spatial calibration ========== 04/06/05 10:40:50 Orientation for 1 component(s) read from C:\frames\klat083\klat0833.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\klat0833.p4p Single-detector spatial correction will be used Active pixel mask ================== 04/06/05 10:40:50 Active pixel mask written to klat0833._am Scan axis is 2 Direction cosines of rotation axis: 0.000 0.000 1.000 Starting frame angles (degrees): 332.000 332.000 90.000 54.825 Exposures per frame: 2 Fraction of I to be combined with output sigmas: 0.000 Maximum number of frames to be processed: 600 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 10:40:50 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 = 80.06% # 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 3 -0.46 0.34 0.07 1.32 0.45 0.08 17.715 3 33 0.49 12 0.66 0.66 0.43 1.000 2 .003 59 -0.19 0.01 -0.03 0.83 0.53 0.19 27.101 4 47 0.44 18 0.66 0.66 0.43 1.000 3 .004 62 0.04 -0.04 -0.05 0.55 0.35 0.20 24.118 3 48 0.47 19 0.66 0.66 0.43 1.000 4 .005 74 -0.21 0.06 0.02 0.96 0.42 0.21 33.406 4 47 0.56 19 0.66 0.66 0.43 1.000 5 .006 70 -0.13 0.13 -0.02 1.24 1.02 0.22 32.24 4 39 0.55 20 0.66 0.66 0.43 1.000 6 .007 81 -0.25 -0.03 -0.02 0.91 0.73 0.22 39.253 5 40 0.58 20 0.66 0.66 0.43 1.000 7 .008 66 -0.02 0.04 -0.05 0.46 0.47 0.19 62.12 5 41 0.57 18 0.66 0.66 0.43 1.000 8 .009 69 0.02 0.13 -0.04 0.44 0.48 0.20 30.278 4 43 0.55 18 0.66 0.66 0.43 1.000 9 .010 76 -0.14 0.08 -0.00 0.63 0.42 0.21 19.97 2 55 0.55 19 0.66 0.66 0.43 1.000 10 .011 71 -0.07 0.04 -0.03 0.72 0.41 0.23 44.812 5 37 0.62 20 0.66 0.66 0.43 1.000 11 .012 68 -0.23 -0.06 0.02 1.09 0.99 0.23 26.822 4 41 0.52 20 0.66 0.66 0.43 1.000 12 .013 70 0.09 -0.01 -0.02 0.43 0.36 0.22 40.322 4 44 0.53 19 0.66 0.66 0.43 1.000 13 .014 67 -0.17 -0.01 -0.00 0.52 0.38 0.23 27.162 3 48 0.52 19 0.66 0.66 0.43 1.000 14 .015 66 -0.17 0.10 0.01 0.55 0.47 0.22 23.726 3 52 0.54 19 0.66 0.66 0.43 1.000 15 .016 64 -0.20 -0.06 -0.06 1.03 0.64 0.22 46.18 4 41 0.49 18 0.66 0.66 0.43 1.000 16 .017 75 -0.23 -0.06 -0.03 0.70 0.63 0.21 27.345 3 44 0.54 18 0.66 0.66 0.43 1.000 17 .018 71 -0.11 0.02 -0.03 0.49 0.40 0.21 42.563 4 42 0.55 20 0.66 0.66 0.43 1.000 18 .019 67 -0.02 0.03 -0.01 0.45 0.32 0.21 37.158 4 42 0.52 19 0.66 0.66 0.43 1.000 19 .020 52 -0.00 0.01 -0.06 0.51 0.45 0.19 23.892 3 42 0.55 19 0.66 0.66 0.43 1.000 Background pixels updated = 80.89% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 79 -0.28 -0.02 -0.03 0.84 0.56 0.21 21.286 3 51 0.50 19 0.66 0.66 0.43 1.000 21 .022 79 -0.03 -0.01 -0.02 0.51 0.39 0.22 35.162 4 43 0.54 20 0.66 0.66 0.43 1.000 22 .023 53 -0.16 0.07 -0.02 0.52 0.52 0.23 28.492 3 40 0.51 19 0.66 0.66 0.43 1.000 23 .024 56 -0.04 0.13 0.01 0.37 0.38 0.25 23.068 3 43 0.54 19 0.66 0.66 0.43 1.000 24 .025 68 -0.18 0.05 0.00 1.07 0.52 0.22 17.814 2 47 0.49 18 0.66 0.66 0.43 1.000 25 .026 61 -0.24 0.16 0.02 1.09 0.76 0.23 25.826 4 43 0.48 19 0.66 0.66 0.43 1.000 26 .027 70 -0.05 0.07 0.01 0.48 0.41 0.20 23.125 3 44 0.49 18 0.66 0.66 0.43 1.000 27 .028 59 -0.16 0.15 -0.04 0.49 0.46 0.22 20.848 3 47 0.46 18 0.66 0.66 0.43 1.000 28 .029 68 -0.11 0.01 -0.02 0.42 0.35 0.20 70.46 4 50 0.48 20 0.66 0.66 0.43 1.000 29 .030 81 -0.26 0.01 -0.04 1.04 0.47 0.24 30.197 3 47 0.60 18 0.66 0.66 0.43 1.000 30 .031 70 -0.21 -0.08 -0.04 1.01 0.55 0.21 27.659 3 41 0.58 18 0.66 0.66 0.43 1.000 31 .032 78 -0.18 0.03 -0.04 0.78 0.61 0.18 27.941 3 41 0.57 19 0.66 0.66 0.43 1.000 32 .033 71 -0.10 -0.01 -0.07 0.44 0.36 0.23 19.85 3 48 0.48 19 0.66 0.66 0.43 1.000 33 .034 71 -0.01 0.03 -0.01 0.46 0.40 0.20 27.033 3 45 0.55 19 0.66 0.66 0.43 1.000 34 .035 55 -0.28 -0.03 -0.08 0.79 0.56 0.23 27.672 3 45 0.56 19 0.66 0.66 0.43 1.000 35 .036 78 -0.19 0.02 -0.01 0.94 0.44 0.22 14.098 2 54 0.47 19 0.66 0.66 0.43 1.000 36 .037 77 -0.08 -0.04 -0.04 0.64 0.40 0.18 25.559 3 40 0.55 19 0.66 0.66 0.43 1.000 37 .038 55 -0.27 -0.02 0.01 0.81 0.58 0.19 23.037 3 42 0.55 19 0.66 0.66 0.43 1.000 38 .039 74 -0.14 0.05 -0.03 0.46 0.39 0.18 24.241 3 46 0.51 19 0.66 0.66 0.43 1.000 39 .040 70 -0.02 -0.07 0.00 0.92 0.50 0.23 17.984 2 46 0.49 18 0.66 0.66 0.43 1.000 Background pixels updated = 79.42% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 60 -0.11 0.04 -0.04 0.74 0.41 0.21 23.589 3 52 0.54 17 0.66 0.66 0.43 1.000 41 .042 63 -0.18 0.03 0.02 0.79 0.40 0.23 27.415 3 41 0.53 18 0.66 0.66 0.43 1.000 42 .043 65 -0.02 0.03 0.05 0.62 0.42 0.19 16.43 2 48 0.44 18 0.66 0.66 0.43 1.000 43 .044 68 -0.14 0.06 -0.01 0.64 0.62 0.22 20.718 3 41 0.51 18 0.66 0.66 0.43 1.000 44 .045 62 -0.13 -0.02 -0.03 0.68 0.44 0.21 27.744 4 44 0.53 18 0.66 0.66 0.43 1.000 45 .046 72 -0.06 0.12 -0.02 0.52 0.60 0.21 23.051 3 46 0.57 19 0.66 0.66 0.43 1.000 46 .047 82 -0.07 0.06 -0.01 0.60 0.60 0.26 64.821 4 44 0.57 19 0.66 0.66 0.43 1.000 47 .048 71 -0.21 0.07 -0.05 0.73 0.39 0.23 24.994 3 49 0.55 19 0.66 0.66 0.43 1.000 48 .049 59 -0.11 -0.01 -0.06 0.61 0.39 0.25 27.636 3 42 0.54 19 0.66 0.66 0.43 1.000 49 .050 81 -0.16 0.11 -0.02 0.68 0.68 0.20 28.23 2 56 0.50 19 0.66 0.66 0.43 1.000 50 .051 62 -0.13 0.05 -0.05 0.44 0.42 0.21 30.823 3 48 0.47 17 0.66 0.66 0.43 1.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999013; Maximum = 0.0147214 !Averaged profile: Section 1->3 0 0 0 0 1 1 1 1 0 1 1 1 2 2 2 2 2 1 1 2 3 3 3 3 4 4 2 0 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 4 2 2 5 7 8 8 8 8 8 4 1 1 1 2 2 2 1 1 1 2 3 4 6 6 5 4 4 2 3 6 10 15 16 12 9 8 4 1 1 2 2 2 2 2 1 1 2 4 6 10 11 8 5 3 1 3 7 15 27 30 22 12 7 3 1 1 2 3 3 2 2 1 0 2 4 7 12 14 10 5 3 1 3 8 18 34 41 29 13 6 2 1 1 2 2 3 2 2 1 1 2 4 6 10 12 9 5 4 2 3 7 15 28 34 24 12 7 3 1 1 1 2 2 2 2 2 1 2 3 5 7 8 7 5 4 2 3 7 10 16 19 15 9 7 4 1 1 1 2 2 2 1 1 1 2 3 4 5 6 5 4 4 2 3 6 8 10 11 10 8 7 4 0 1 1 1 1 1 1 1 0 1 2 2 2 3 3 2 2 1 2 3 3 4 5 5 4 4 3 !Averaged profile: Section 4->6 2 4 4 5 5 5 5 5 3 2 4 5 5 6 5 5 5 3 2 4 4 5 6 5 4 4 2 4 7 10 12 12 11 10 10 5 4 8 11 13 14 13 12 11 5 4 8 9 11 13 12 10 9 4 4 8 15 23 26 20 13 10 5 4 9 17 27 32 25 16 12 5 3 8 14 23 28 23 15 10 5 4 10 23 46 55 40 20 10 4 4 11 28 57 71 53 26 12 4 4 10 24 49 64 50 26 11 4 5 12 29 61 76 54 24 10 3 5 14 36 78100 73 33 12 4 5 12 31 69 92 70 32 12 4 4 11 25 49 61 44 20 10 4 5 13 30 63 81 60 27 12 5 4 11 27 58 75 57 27 12 5 4 9 16 26 32 24 14 10 5 4 11 19 33 40 31 17 11 6 4 9 17 30 37 28 16 10 5 4 8 10 14 15 13 10 9 5 4 9 12 16 17 15 11 10 6 4 8 10 14 15 13 10 9 5 2 4 4 5 6 6 5 5 3 2 4 4 5 6 6 5 5 3 2 3 4 5 5 5 4 5 3 !Averaged profile: Section 7->9 1 2 3 4 4 4 3 3 1 0 1 1 2 2 2 2 1 1 0 0 0 0 1 1 1 1 0 2 5 6 7 9 8 7 7 3 1 2 3 3 4 4 4 3 1 0 1 1 1 1 1 1 1 0 2 5 9 14 18 16 11 8 3 1 2 4 6 7 7 5 4 2 0 1 1 1 2 2 1 1 0 3 7 15 30 41 34 18 9 3 1 3 6 12 17 15 8 4 2 0 1 1 3 4 3 2 1 1 3 8 20 44 60 48 24 10 4 2 4 8 18 25 21 11 5 2 1 1 2 4 6 5 3 2 1 3 8 18 38 50 40 20 9 4 2 3 8 16 22 18 10 5 2 1 1 2 4 5 5 3 2 1 3 7 11 20 25 20 12 8 4 2 3 5 9 12 10 6 4 2 1 1 1 3 3 3 2 1 1 3 6 7 10 11 9 7 7 4 1 3 3 5 5 5 4 4 2 0 1 1 1 2 2 1 1 1 1 2 2 3 4 3 3 4 2 1 1 1 2 2 2 2 2 1 0 0 0 0 1 1 1 1 0 Orientation least squares, component 1 (152 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 152 0 152 7.7126 0.7904 5.282 53.439 A B C Alpha Beta Gamma Vol 23.5368 25.9403 24.3145 90.000 105.401 90.000 14312.13 0.0111 0.0228 0.0110 0.000 0.007 0.000 25.31 Corrected for goodness of fit: 0.0235 0.0481 0.0231 0.000 0.014 0.000 53.44 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.247 152.367 67.430 Goniometer zeros (deg): 0.0000 0.0627 0.0000 -0.0223 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.616 -0.037 0.055 0.278 0.672 0.039 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.55515e+003 1.96562e+003 2.11 4 0 Repeat orientation and spot-shape refinement ============= 04/06/05 10:41:01 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 = 80.41% # 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 0.61 0.50 1.000 1 .002 6 -0.19 0.07 0.06 0.89 0.48 0.09 11.342 2 50 0.45 13 0.73 0.61 0.50 1.000 2 .003 58 -0.17 -0.02 -0.01 0.80 0.51 0.20 19.885 2 53 0.44 18 0.73 0.61 0.50 1.000 3 .004 61 -0.09 -0.01 -0.06 0.68 0.37 0.21 10.951 2 61 0.41 18 0.73 0.60 0.52 1.000 4 .005 74 -0.20 0.01 0.01 0.86 0.39 0.21 17.176 2 61 0.53 19 0.73 0.60 0.52 1.000 5 .006 74 -0.13 0.09 -0.02 1.19 0.98 0.22 29.137 4 46 0.53 20 0.72 0.59 0.53 1.000 6 .007 80 -0.31 -0.07 0.01 0.93 0.75 0.21 17.398 3 56 0.48 19 0.70 0.58 0.53 1.000 7 .008 65 -0.14 0.07 -0.02 0.58 0.47 0.19 49.396 4 58 0.52 19 0.70 0.58 0.53 1.000 8 .009 70 -0.01 0.10 -0.02 0.43 0.44 0.19 19.659 2 59 0.52 18 0.70 0.58 0.53 1.000 9 .010 79 -0.23 0.06 -0.02 0.67 0.42 0.20 18.317 2 57 0.53 18 0.70 0.58 0.53 1.000 10 .011 68 -0.09 0.01 -0.03 0.71 0.45 0.20 24.888 3 53 0.56 18 0.70 0.58 0.53 1.000 11 .012 68 -0.22 -0.06 0.00 1.16 0.87 0.24 11.443 2 54 0.47 21 0.70 0.58 0.53 1.000 12 .013 70 0.03 -0.04 -0.02 0.43 0.38 0.22 29.058 3 59 0.47 19 0.70 0.58 0.53 1.000 13 .014 68 -0.19 -0.01 0.00 0.52 0.37 0.21 16.97 2 63 0.49 18 0.70 0.58 0.53 1.000 14 .015 62 -0.17 0.02 0.00 0.56 0.44 0.21 16.026 3 58 0.49 19 0.70 0.58 0.53 1.000 15 .016 65 -0.25 -0.11 -0.05 0.98 0.67 0.21 30.807 3 69 0.42 18 0.70 0.58 0.53 1.000 16 .017 79 -0.25 -0.10 -0.05 0.76 0.66 0.22 16.92 2 61 0.50 18 0.70 0.58 0.53 1.000 17 .018 67 -0.12 0.04 0.00 0.45 0.37 0.19 34.752 4 55 0.53 19 0.70 0.58 0.53 1.000 18 .019 67 -0.08 -0.03 -0.02 0.50 0.32 0.23 29.188 3 58 0.52 18 0.70 0.58 0.53 1.000 19 .020 55 -0.06 0.04 -0.03 0.54 0.47 0.20 12.995 2 67 0.51 20 0.70 0.58 0.53 1.000 Background pixels updated = 80.89% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 80 -0.28 -0.04 -0.03 0.83 0.56 0.20 24.004 3 58 0.48 20 0.70 0.58 0.53 1.000 21 .022 74 -0.04 -0.01 -0.02 0.57 0.39 0.20 13.349 2 57 0.50 19 0.70 0.58 0.53 1.000 22 .023 55 -0.15 0.01 -0.05 0.48 0.47 0.24 16.046 3 51 0.52 19 0.70 0.58 0.53 1.000 23 .024 57 -0.07 0.10 0.01 0.40 0.44 0.22 14.867 2 51 0.53 19 0.70 0.58 0.53 1.000 24 .025 72 -0.26 0.05 0.02 1.08 0.49 0.20 13.481 2 68 0.45 19 0.70 0.58 0.53 1.000 25 .026 62 -0.24 0.17 0.03 1.11 0.72 0.22 11.348 2 61 0.45 18 0.70 0.58 0.53 1.000 26 .027 62 -0.10 0.07 0.03 0.58 0.45 0.20 11.812 2 63 0.42 18 0.70 0.58 0.53 1.000 27 .028 62 -0.21 0.16 -0.04 0.50 0.43 0.23 12.85 2 63 0.45 18 0.70 0.58 0.53 1.000 28 .029 74 -0.10 0.00 -0.04 0.41 0.36 0.19 64.103 4 62 0.52 21 0.70 0.58 0.53 1.000 29 .030 76 -0.30 0.04 -0.00 1.06 0.44 0.23 19.156 2 57 0.53 18 0.70 0.58 0.53 1.000 30 .031 73 -0.23 -0.06 -0.01 0.96 0.51 0.22 22.906 3 56 0.58 19 0.70 0.58 0.53 1.000 31 .032 76 -0.16 0.04 -0.01 0.78 0.63 0.20 20.867 3 57 0.53 19 0.70 0.58 0.53 1.000 32 .033 73 -0.14 0.02 -0.04 0.47 0.40 0.21 10.839 2 63 0.45 19 0.70 0.58 0.53 1.000 33 .034 65 -0.03 0.03 0.01 0.39 0.36 0.20 19.874 3 57 0.53 19 0.70 0.58 0.53 1.000 34 .035 60 -0.24 -0.06 -0.03 0.77 0.56 0.22 20.33 3 57 0.56 19 0.70 0.58 0.53 1.000 35 .036 82 -0.21 0.03 -0.00 0.96 0.46 0.20 7.6307 1 67 0.44 20 0.70 0.58 0.53 1.000 36 .037 70 -0.11 -0.06 -0.00 0.67 0.45 0.17 17.845 2 56 0.53 18 0.70 0.58 0.53 1.000 37 .038 58 -0.27 0.02 0.02 0.79 0.51 0.19 14.229 2 59 0.54 17 0.70 0.58 0.53 1.000 38 .039 73 -0.10 0.07 -0.01 0.46 0.40 0.18 18.316 3 51 0.49 19 0.70 0.58 0.53 1.000 39 .040 71 -0.08 -0.07 -0.02 0.91 0.49 0.23 13.125 2 55 0.50 18 0.70 0.58 0.53 1.000 Background pixels updated = 79.72% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 64 -0.15 0.03 -0.01 0.81 0.41 0.19 18.179 2 55 0.50 17 0.70 0.58 0.53 1.000 41 .042 57 -0.20 0.05 0.02 0.77 0.43 0.20 16.721 2 65 0.49 18 0.70 0.58 0.53 1.000 42 .043 68 -0.03 -0.01 0.03 0.68 0.39 0.22 8.9418 2 62 0.39 18 0.70 0.58 0.53 1.000 43 .044 66 -0.18 0.05 -0.09 0.68 0.59 0.24 19.431 3 48 0.49 20 0.70 0.58 0.53 1.000 44 .045 60 -0.14 -0.05 -0.01 0.68 0.44 0.17 14.308 2 50 0.48 18 0.70 0.58 0.53 1.000 45 .046 70 -0.07 0.12 -0.02 0.54 0.60 0.21 15.516 2 59 0.55 19 0.70 0.58 0.53 1.000 46 .047 88 -0.15 0.07 -0.03 0.68 0.59 0.21 50.524 3 57 0.54 18 0.70 0.58 0.53 1.000 47 .048 71 -0.19 0.07 -0.03 0.67 0.36 0.20 27.625 4 46 0.59 21 0.71 0.58 0.53 1.000 48 .049 64 -0.23 0.04 -0.03 0.70 0.45 0.23 26.359 2 61 0.53 18 0.71 0.58 0.53 1.000 49 .050 82 -0.14 0.10 -0.03 0.76 0.68 0.19 20.54 2 70 0.47 18 0.71 0.58 0.53 1.000 50 .051 58 -0.11 0.04 0.00 0.47 0.43 0.19 11.82 2 62 0.44 17 0.70 0.58 0.53 1.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999834; Maximum = 0.0234193 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 4 4 3 1 0 0 0 1 6 11 13 9 4 1 0 0 0 1 1 1 1 0 0 0 0 1 4 8 10 7 3 0 0 1 3 12 25 31 22 9 3 0 0 0 1 1 2 1 0 0 0 0 1 5 11 13 9 4 1 0 1 4 15 32 41 29 12 3 0 0 0 0 1 1 1 0 0 0 0 1 4 8 10 7 3 0 0 0 3 11 24 30 22 9 3 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 3 1 0 0 0 1 5 10 13 10 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 3 5 6 5 3 1 0 0 1 4 6 8 6 3 1 0 0 1 3 5 6 5 3 1 0 1 3 10 20 25 18 8 3 0 1 4 12 24 31 23 11 3 0 0 3 9 19 25 19 9 3 0 1 6 21 47 59 43 18 5 1 1 7 25 57 74 55 24 6 1 1 5 20 45 60 46 20 6 1 1 7 27 61 79 58 24 6 1 2 9 33 75100 75 32 8 2 1 7 26 60 82 63 27 7 1 1 6 20 46 60 44 19 5 1 1 7 25 57 76 57 25 7 1 0 5 19 46 63 49 21 6 1 1 3 9 20 25 19 9 3 0 1 3 11 25 32 25 11 3 1 0 3 9 20 27 21 10 3 1 0 1 3 5 7 5 3 1 0 0 1 3 7 9 7 3 1 0 0 1 3 5 7 6 3 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 1 1 1 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 3 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 5 10 13 10 5 1 0 0 0 1 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 3 10 23 32 25 11 3 0 0 0 3 7 10 9 4 1 0 0 0 0 1 1 1 1 0 0 0 3 13 31 44 35 15 4 0 0 1 4 10 15 12 6 1 0 0 0 0 1 3 2 1 0 0 0 3 10 24 35 27 12 3 0 0 0 3 8 12 10 5 1 0 0 0 0 1 2 2 1 0 0 0 1 5 11 15 12 6 1 0 0 0 1 4 5 4 2 1 0 0 0 0 0 1 1 0 0 0 0 0 1 3 4 3 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Orientation least squares, component 1 (122 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 122 0 122 7.7149 1.2285 5.280 33.629 A B C Alpha Beta Gamma Vol 23.5417 25.9485 24.3208 90.000 105.431 90.000 14321.33 0.0157 0.0337 0.0204 0.000 0.015 0.000 39.38 Corrected for goodness of fit: 0.0168 0.0360 0.0217 0.000 0.016 0.000 41.96 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.281 152.325 67.453 Goniometer zeros (deg): 0.0000 0.0741 0.0000 -0.0452 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.583 -0.135 0.056 0.166 0.673 0.044 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 4.99787e+002 3.98538e+002 1.07 3 0 Integration ============================= 04/06/05 10:41:08 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 = 80.33% 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 0.64 0.50 0.49 1.000 1 .002 5 -0.58 0.08 0.02 0.91 0.70 0.06 3.1567 1 80 0.23 14 0.64 0.50 0.49 1.000 2 .003 57 -0.20 -0.02 -0.00 0.82 0.51 0.18 8.4465 2 67 0.46 18 0.64 0.50 0.49 1.000 3 .004 61 -0.10 -0.00 -0.04 0.72 0.37 0.22 5.5417 2 75 0.43 18 0.64 0.50 0.49 1.000 4 .005 69 -0.09 -0.04 -0.00 0.59 0.37 0.19 6.8945 2 64 0.54 19 0.64 0.50 0.49 1.000 5 .006 79 -0.09 0.04 -0.02 0.97 0.82 0.19 12.43 3 65 0.53 20 0.64 0.50 0.49 1.000 6 .007 73 -0.27 -0.06 0.00 0.87 0.47 0.19 8.6547 3 66 0.48 19 0.64 0.50 0.49 1.000 7 .008 63 -0.15 -0.01 -0.04 0.57 0.43 0.21 23.207 4 60 0.53 19 0.64 0.50 0.49 1.000 8 .009 68 -0.05 0.05 -0.03 0.46 0.35 0.20 9.4205 2 62 0.50 18 0.63 0.50 0.49 1.000 9 .010 75 -0.12 0.03 -0.01 0.49 0.36 0.19 10.394 3 57 0.56 18 0.63 0.50 0.49 1.000 10 .011 67 -0.07 -0.01 -0.03 0.65 0.44 0.20 10.64 3 52 0.56 19 0.63 0.50 0.49 1.000 11 .012 64 -0.18 -0.10 0.00 1.11 0.92 0.24 5.5666 2 64 0.47 20 0.63 0.50 0.49 1.000 12 .013 73 0.02 -0.07 -0.04 0.44 0.40 0.22 13.212 3 62 0.47 19 0.63 0.50 0.49 1.000 13 .014 68 -0.21 -0.01 0.00 0.55 0.37 0.20 7.9969 2 68 0.48 18 0.63 0.50 0.49 1.000 14 .015 61 -0.16 0.02 0.01 0.57 0.45 0.20 5.7508 2 67 0.47 18 0.63 0.50 0.49 1.000 15 .016 65 -0.24 -0.11 -0.05 0.97 0.65 0.23 15.871 3 75 0.44 21 0.63 0.50 0.49 1.000 16 .017 78 -0.20 -0.08 -0.05 0.59 0.41 0.20 8.0281 2 62 0.50 17 0.63 0.50 0.49 1.000 17 .018 66 -0.10 0.05 0.01 0.44 0.39 0.20 16.243 3 62 0.53 19 0.63 0.50 0.49 1.000 18 .019 65 -0.11 -0.01 0.01 0.52 0.32 0.21 13.216 3 65 0.50 18 0.63 0.50 0.49 1.000 19 .020 55 -0.00 -0.02 -0.01 0.48 0.44 0.20 6.691 2 65 0.53 20 0.63 0.50 0.49 1.000 Background pixels updated = 80.77% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 78 -0.18 0.04 -0.03 0.56 0.40 0.21 11.776 3 68 0.49 20 0.63 0.50 0.49 1.000 21 .022 73 -0.04 -0.08 -0.03 0.52 0.44 0.21 6.2376 2 66 0.50 17 0.63 0.50 0.49 1.000 22 .023 55 -0.15 0.01 -0.05 0.50 0.44 0.19 7.0502 2 60 0.50 18 0.63 0.50 0.49 1.000 23 .024 61 -0.04 0.12 -0.01 0.40 0.41 0.21 6.898 2 61 0.53 20 0.63 0.50 0.49 1.000 24 .025 70 -0.10 0.03 0.02 0.50 0.40 0.20 6.4297 2 67 0.46 19 0.63 0.50 0.49 1.000 25 .026 58 -0.24 0.17 0.02 1.15 0.68 0.22 5.791 2 69 0.47 18 0.63 0.50 0.49 1.000 26 .027 64 -0.14 0.07 0.00 0.66 0.41 0.22 5.0881 1 72 0.43 18 0.63 0.50 0.49 1.000 27 .028 62 -0.18 0.12 -0.03 0.46 0.44 0.22 5.5681 2 77 0.45 19 0.63 0.50 0.49 1.000 28 .029 71 -0.11 -0.00 -0.02 0.46 0.36 0.19 31.401 4 68 0.52 21 0.63 0.50 0.49 1.000 29 .030 71 -0.03 0.00 0.00 0.43 0.33 0.21 11.357 3 52 0.55 19 0.63 0.50 0.49 1.000 30 .031 75 -0.13 -0.07 -0.01 0.68 0.54 0.20 12.077 3 56 0.58 19 0.63 0.50 0.49 1.000 31 .032 73 -0.10 0.03 -0.00 0.68 0.56 0.21 8.9536 2 62 0.51 19 0.63 0.50 0.49 1.000 32 .033 72 -0.11 -0.00 -0.06 0.44 0.43 0.22 4.7355 2 65 0.46 19 0.63 0.50 0.49 1.000 33 .034 66 -0.02 -0.02 0.01 0.39 0.40 0.20 8.8311 2 67 0.52 20 0.63 0.50 0.49 1.000 34 .035 61 -0.11 0.00 -0.00 0.40 0.39 0.21 10.124 3 57 0.58 20 0.63 0.50 0.49 1.000 35 .036 75 -0.00 -0.02 -0.00 0.48 0.45 0.19 4.8014 2 67 0.48 21 0.63 0.50 0.49 1.000 36 .037 67 -0.04 -0.05 -0.01 0.49 0.41 0.20 7.9615 2 61 0.52 18 0.63 0.50 0.49 1.000 37 .038 58 -0.17 -0.05 0.01 0.55 0.34 0.19 6.8696 2 62 0.54 17 0.63 0.50 0.49 1.000 38 .039 73 -0.10 0.02 -0.01 0.46 0.37 0.18 8.1552 2 62 0.49 19 0.63 0.50 0.49 1.000 39 .040 66 0.09 0.02 -0.03 0.42 0.41 0.23 6.4994 2 64 0.48 18 0.63 0.50 0.49 1.000 Background pixels updated = 79.93% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 62 -0.13 0.01 -0.02 0.68 0.45 0.20 8.6354 2 56 0.53 17 0.63 0.50 0.49 1.000 41 .042 52 -0.09 0.08 0.01 0.58 0.39 0.20 8.0412 2 73 0.48 18 0.63 0.50 0.49 1.000 42 .043 70 0.03 0.01 0.02 0.56 0.41 0.22 4.4642 2 67 0.42 18 0.64 0.50 0.49 1.000 43 .044 62 -0.14 -0.07 -0.06 0.50 0.37 0.26 6.8047 2 63 0.48 20 0.64 0.50 0.49 1.000 44 .045 55 -0.03 0.00 0.01 0.33 0.41 0.22 8.8416 3 60 0.51 18 0.64 0.50 0.49 1.000 45 .046 74 -0.05 0.13 -0.04 0.46 0.58 0.21 7.1873 2 64 0.55 19 0.64 0.50 0.49 1.000 46 .047 84 -0.15 0.11 -0.04 0.69 0.45 0.19 24.458 3 63 0.56 18 0.64 0.50 0.49 1.000 47 .048 74 -0.21 0.03 -0.05 0.66 0.33 0.19 12.359 4 54 0.58 20 0.64 0.50 0.49 1.000 48 .049 63 -0.22 0.03 -0.05 0.64 0.41 0.23 13.35 3 62 0.55 17 0.64 0.50 0.49 1.000 49 .050 75 -0.03 0.06 -0.01 0.48 0.40 0.19 9.9123 2 75 0.46 18 0.64 0.50 0.49 1.000 Orientation least squares, component 1 (121 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 121 0 121 7.7105 1.2281 5.283 33.640 A B C Alpha Beta Gamma Vol 23.5307 25.9417 24.3049 90.000 105.468 90.000 14298.92 0.0158 0.0341 0.0205 0.000 0.015 0.000 39.61 Corrected for goodness of fit: 0.0176 0.0381 0.0228 0.000 0.017 0.000 44.20 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.300 152.294 67.451 Goniometer zeros (deg): 0.0000 0.0875 0.0000 -0.0650 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.723 -0.451 0.059 0.204 0.727 0.179 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 4.75782e+002 4.33393e+002 1.12 3 0 Background pixels updated = 81.32% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 50 .051 64 -0.14 0.00 0.00 0.45 0.45 0.18 5.3337 2 64 0.45 18 0.64 0.50 0.49 1.000 51 .052 63 -0.06 0.05 -0.05 0.36 0.34 0.19 16.121 3 57 0.56 17 0.64 0.50 0.49 1.000 52 .053 78 -0.09 -0.00 -0.03 0.59 0.30 0.20 5.0452 2 60 0.51 19 0.64 0.50 0.49 1.000 53 .054 63 -0.12 0.07 0.03 0.64 0.43 0.20 16.943 2 60 0.49 19 0.64 0.50 0.49 1.000 54 .055 61 -0.12 -0.06 -0.03 0.33 0.30 0.21 5.6573 2 61 0.46 19 0.64 0.50 0.49 1.000 55 .056 64 -0.15 -0.08 -0.02 0.71 0.80 0.20 12.724 3 72 0.44 18 0.64 0.50 0.49 1.000 56 .057 66 -0.13 -0.03 0.06 0.65 0.40 0.21 5.4425 2 65 0.45 17 0.64 0.50 0.49 1.000 57 .058 54 0.04 -0.03 -0.04 0.51 0.41 0.19 5.4353 2 72 0.50 18 0.64 0.50 0.49 1.000 58 .059 66 -0.17 0.02 -0.03 0.45 0.38 0.21 14.771 3 59 0.57 20 0.64 0.50 0.49 1.000 59 .060 82 -0.15 0.02 0.00 0.58 0.44 0.18 8.7232 2 61 0.54 19 0.64 0.50 0.49 1.000 Background pixels updated = 81.48% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 60 .061 73 -0.02 0.00 -0.03 0.60 0.49 0.20 19.157 3 64 0.51 18 0.64 0.50 0.49 1.000 61 .062 64 -0.08 0.03 -0.04 0.42 0.40 0.21 13.626 3 50 0.57 18 0.64 0.50 0.49 1.000 62 .063 71 -0.07 0.00 0.04 0.46 0.41 0.21 7.9182 2 59 0.54 19 0.64 0.50 0.49 1.000 63 .064 67 -0.07 0.02 -0.02 0.47 0.42 0.19 9.5234 2 67 0.48 18 0.64 0.50 0.49 1.000 64 .065 73 -0.15 0.03 -0.02 0.50 0.41 0.22 8.6382 2 62 0.52 19 0.64 0.50 0.49 1.000 65 .066 66 -0.04 0.05 -0.02 0.52 0.32 0.17 9.8923 2 58 0.55 17 0.64 0.50 0.49 1.000 66 .067 55 -0.21 -0.03 0.02 0.53 0.40 0.19 9.5452 2 69 0.48 19 0.64 0.50 0.49 1.000 67 .068 58 -0.09 -0.02 0.05 0.43 0.33 0.18 14.029 3 60 0.52 21 0.64 0.50 0.49 1.000 68 .069 68 -0.06 -0.05 0.00 0.52 0.48 0.20 9.2953 3 56 0.51 18 0.64 0.50 0.49 1.000 69 .070 63 -0.16 -0.00 -0.00 0.44 0.39 0.17 7.225 2 59 0.52 18 0.64 0.50 0.49 1.000 70 .071 68 -0.18 0.11 -0.04 0.64 0.46 0.21 4.7318 2 63 0.51 19 0.64 0.50 0.49 1.000 71 .072 80 -0.09 -0.09 -0.02 0.61 0.51 0.21 9.2583 2 68 0.48 18 0.64 0.50 0.49 1.000 72 .073 67 -0.05 -0.01 0.02 0.44 0.36 0.18 14.393 3 52 0.57 20 0.64 0.50 0.49 1.000 73 .074 62 -0.10 -0.03 0.01 0.51 0.39 0.19 7.1208 2 66 0.50 17 0.64 0.50 0.49 1.000 74 .075 82 -0.11 -0.01 0.01 0.45 0.37 0.21 6.1251 2 66 0.50 18 0.64 0.50 0.49 1.000 75 .076 59 -0.13 -0.09 -0.00 0.37 0.39 0.21 7.127 2 54 0.50 19 0.64 0.50 0.49 1.000 76 .077 59 -0.08 0.05 0.03 0.46 0.41 0.25 5.9133 2 63 0.52 18 0.64 0.50 0.49 1.000 77 .078 71 -0.23 -0.01 -0.03 0.61 0.40 0.23 13.744 3 59 0.55 19 0.64 0.50 0.49 1.000 78 .079 60 -0.11 -0.02 -0.02 0.54 0.32 0.21 3.9598 1 73 0.38 19 0.64 0.50 0.49 1.000 79 .080 56 0.01 0.00 0.02 0.40 0.35 0.20 12.519 3 48 0.58 19 0.64 0.50 0.49 1.000 Background pixels updated = 80.62% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 80 .081 58 -0.13 -0.12 -0.02 0.54 0.43 0.21 5.6886 2 64 0.46 18 0.64 0.50 0.49 1.000 81 .082 77 -0.04 0.01 0.01 0.44 0.34 0.18 10.283 2 64 0.51 19 0.64 0.50 0.49 1.000 82 .083 72 -0.07 -0.00 0.00 0.45 0.41 0.19 11.209 2 57 0.51 18 0.64 0.50 0.49 1.000 83 .084 72 -0.04 0.03 -0.01 0.51 0.37 0.18 16.142 3 67 0.53 19 0.64 0.50 0.49 1.000 84 .085 69 -0.11 -0.02 -0.02 0.54 0.43 0.22 11.941 2 68 0.52 19 0.64 0.50 0.49 1.000 85 .086 71 -0.05 -0.03 -0.02 0.40 0.39 0.18 22.031 3 54 0.52 20 0.64 0.50 0.49 1.000 86 .087 66 -0.08 -0.05 -0.02 0.49 0.36 0.21 14.102 3 65 0.56 17 0.64 0.50 0.49 1.000 87 .088 60 -0.11 0.04 -0.01 0.49 0.35 0.20 4.6611 2 72 0.40 17 0.64 0.50 0.49 1.000 88 .089 67 -0.10 0.03 -0.02 0.50 0.37 0.18 14.418 3 55 0.57 18 0.64 0.50 0.49 1.000 89 .090 56 -0.11 -0.03 -0.01 0.48 0.34 0.20 9.4641 3 63 0.52 21 0.64 0.50 0.49 1.000 90 .091 69 -0.06 0.03 -0.02 0.54 0.40 0.19 6.741 2 67 0.51 20 0.64 0.50 0.49 1.000 91 .092 73 -0.05 -0.07 0.02 0.39 0.39 0.20 7.4053 2 68 0.44 18 0.64 0.50 0.49 1.000 92 .093 68 -0.06 -0.10 0.00 0.44 0.41 0.20 6.1802 2 65 0.44 18 0.64 0.50 0.49 1.000 93 .094 70 -0.10 -0.08 -0.00 0.49 0.45 0.20 6.044 2 66 0.44 17 0.64 0.50 0.49 1.000 94 .095 73 -0.03 -0.06 -0.02 0.58 0.37 0.21 9.6133 2 68 0.44 19 0.64 0.50 0.49 1.000 95 .096 66 -0.12 -0.05 -0.01 0.45 0.38 0.21 8.9006 2 62 0.53 18 0.64 0.50 0.49 1.000 96 .097 58 -0.13 0.04 -0.04 0.45 0.41 0.22 10.201 3 50 0.56 19 0.64 0.50 0.49 1.000 97 .098 70 -0.07 -0.01 -0.05 0.43 0.40 0.21 6.5157 2 56 0.54 20 0.64 0.50 0.49 1.000 98 .099 46 0.08 0.11 0.02 0.50 0.37 0.20 10.355 2 52 0.53 18 0.64 0.50 0.49 1.000 99 .100 68 -0.07 -0.07 0.01 0.48 0.40 0.22 5.4337 2 75 0.42 18 0.64 0.50 0.49 1.000 Orientation least squares, component 1 (251 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 251 0 251 8.8753 1.2282 4.589 33.638 A B C Alpha Beta Gamma Vol 23.5361 25.9690 24.3238 90.000 105.401 90.000 14333.14 0.0085 0.0159 0.0117 0.000 0.009 0.000 20.15 Corrected for goodness of fit: 0.0098 0.0185 0.0136 0.000 0.011 0.000 23.47 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.323 152.256 67.461 Goniometer zeros (deg): 0.0000 0.0838 0.0000 -0.0717 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.544 -0.381 0.056 0.140 0.729 0.062 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.08613e+003 1.00116e+003 1.16 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap03.000 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999855; Maximum = 0.0228868 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 0 0 0 0 1 2 4 5 3 1 0 0 1 2 6 11 13 10 5 1 0 0 0 1 2 2 1 0 0 0 0 1 5 9 11 7 3 1 0 1 4 12 26 32 23 10 3 0 0 0 1 2 3 2 1 0 0 0 1 6 12 14 10 4 1 0 1 5 16 34 43 30 13 3 0 0 0 1 1 2 1 1 0 0 0 1 4 9 10 7 3 1 0 1 4 12 25 32 23 10 3 0 0 0 0 1 1 1 0 0 0 0 1 2 4 5 3 1 0 0 1 2 5 11 13 10 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 !Averaged profile: Section 4->6 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 0 1 1 3 5 6 5 3 1 0 1 1 4 6 8 6 4 1 1 0 1 3 5 6 5 3 1 1 1 4 10 20 25 18 9 3 1 1 4 11 24 31 24 11 4 1 1 3 9 19 25 20 10 3 1 1 6 22 47 60 44 19 5 1 1 7 25 57 75 56 25 7 1 1 5 20 45 61 47 21 6 1 1 8 28 62 79 58 24 6 1 2 9 33 76100 75 32 8 2 1 7 25 60 82 63 28 7 1 1 6 21 46 59 44 18 5 1 1 7 25 56 74 56 24 7 1 1 5 19 45 61 47 21 6 1 1 3 9 19 25 19 8 3 0 1 4 11 24 31 24 11 3 1 1 3 9 19 25 20 9 3 1 1 1 3 5 7 5 3 1 0 1 1 4 7 8 6 3 1 0 0 1 3 5 6 5 3 1 0 0 0 1 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 5 10 14 11 6 2 1 0 0 1 3 5 4 2 1 0 0 0 0 1 1 1 0 0 0 0 3 10 24 33 27 12 4 1 0 1 3 8 11 9 5 1 0 0 0 0 1 2 2 1 0 0 0 3 13 32 45 36 16 5 1 0 1 4 10 15 13 6 1 0 0 0 1 1 3 2 1 0 0 0 3 10 24 34 27 12 4 1 0 1 3 8 11 10 5 1 0 0 0 0 1 2 2 1 0 0 0 1 5 10 14 11 6 2 1 0 0 1 3 5 4 2 1 0 0 0 0 1 1 1 0 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 81.12% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 100 .101 72 -0.10 0.00 -0.01 0.55 0.36 0.21 7.2962 2 65 0.51 19 0.64 0.50 0.49 1.000 101 .102 77 -0.15 0.01 0.01 0.59 0.43 0.19 10.485 2 55 0.50 19 0.64 0.50 0.49 1.000 102 .103 86 -0.07 0.07 -0.00 0.48 0.42 0.20 9.3818 2 62 0.52 18 0.64 0.50 0.49 1.000 103 .104 59 -0.13 -0.01 -0.04 0.54 0.44 0.22 17.021 4 53 0.60 20 0.64 0.50 0.49 1.000 104 .105 66 -0.06 0.03 -0.03 0.33 0.36 0.18 7.3431 2 56 0.48 17 0.64 0.50 0.49 1.000 105 .106 63 -0.05 -0.01 -0.03 0.41 0.44 0.17 19.817 3 63 0.46 19 0.64 0.50 0.49 1.000 106 .107 51 -0.10 0.00 0.00 0.51 0.38 0.21 8.2006 2 59 0.55 19 0.64 0.50 0.49 1.000 107 .108 75 -0.12 0.11 -0.03 0.58 0.44 0.21 7.7069 2 57 0.54 19 0.64 0.50 0.49 1.000 108 .109 69 -0.24 -0.01 0.01 0.53 0.41 0.22 6.5687 2 51 0.51 18 0.64 0.50 0.49 1.000 109 .110 75 -0.12 -0.05 -0.05 0.51 0.45 0.22 7.0938 2 68 0.47 19 0.64 0.50 0.49 1.000 110 .111 68 0.02 0.03 -0.02 0.35 0.29 0.21 6.0289 2 72 0.47 19 0.64 0.50 0.49 1.000 111 .112 70 -0.14 0.03 -0.03 0.46 0.44 0.19 29.893 3 59 0.56 18 0.64 0.50 0.49 1.000 112 .113 63 -0.21 0.06 0.04 0.91 0.60 0.20 5.9211 2 76 0.46 18 0.64 0.50 0.49 1.000 113 .114 71 -0.01 -0.06 0.03 0.44 0.37 0.19 8.3447 2 68 0.50 19 0.64 0.50 0.49 1.000 114 .115 57 -0.11 -0.11 -0.01 0.53 0.50 0.21 8.9864 2 61 0.51 21 0.64 0.50 0.49 1.000 115 .116 57 -0.07 -0.04 0.00 0.59 0.38 0.16 8.987 2 56 0.56 18 0.64 0.50 0.49 1.000 116 .117 72 -0.09 -0.03 -0.03 0.50 0.35 0.20 9.2019 3 56 0.51 19 0.64 0.50 0.49 1.000 117 .118 81 -0.21 0.03 -0.05 0.86 0.51 0.19 12.677 2 60 0.50 18 0.65 0.50 0.49 1.000 118 .119 66 0.01 -0.05 0.01 0.53 0.43 0.20 5.5259 2 61 0.45 18 0.65 0.50 0.49 1.000 119 .120 74 -0.09 -0.07 -0.02 0.48 0.39 0.22 9.0364 2 59 0.51 19 0.65 0.51 0.49 1.000 Background pixels updated = 81.44% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 120 .121 63 -0.04 -0.02 -0.05 0.63 0.42 0.21 8.1449 2 67 0.49 19 0.65 0.51 0.49 1.000 121 .122 60 -0.07 -0.07 0.00 0.48 0.39 0.20 13.024 3 48 0.55 19 0.65 0.51 0.49 1.000 122 .123 57 -0.13 0.07 0.01 0.63 0.40 0.21 10.803 3 65 0.57 16 0.65 0.51 0.49 1.000 123 .124 59 -0.19 -0.02 -0.03 0.57 0.40 0.19 7.8192 2 59 0.54 20 0.65 0.51 0.49 1.000 124 .125 79 0.04 -0.05 0.01 0.52 0.50 0.19 12.838 3 66 0.50 19 0.65 0.50 0.49 1.000 125 .126 86 0.06 0.05 0.03 0.46 0.42 0.21 6.5613 2 59 0.52 19 0.65 0.50 0.49 1.000 126 .127 63 -0.07 0.10 0.05 0.51 0.38 0.20 9.3969 3 56 0.53 18 0.65 0.50 0.49 1.000 127 .128 64 -0.00 0.03 0.02 0.43 0.37 0.17 13.479 3 53 0.50 18 0.65 0.50 0.49 1.000 128 .129 66 -0.07 -0.02 -0.02 0.43 0.36 0.24 8.2483 2 62 0.50 19 0.65 0.50 0.49 1.000 129 .130 53 -0.17 -0.03 -0.05 0.53 0.41 0.22 11.088 2 72 0.44 18 0.65 0.50 0.49 1.000 130 .131 61 -0.10 -0.03 -0.02 0.49 0.39 0.19 28.488 4 62 0.60 19 0.65 0.50 0.49 1.000 131 .132 87 -0.11 0.04 0.00 0.52 0.43 0.17 6.7956 2 62 0.47 20 0.65 0.50 0.49 1.000 132 .133 83 -0.16 -0.07 -0.01 0.87 0.98 0.23 4.2502 2 71 0.39 20 0.65 0.50 0.49 1.000 133 .134 62 -0.15 0.05 -0.00 0.66 0.40 0.19 14.355 3 53 0.55 20 0.65 0.50 0.49 1.000 134 .135 72 0.07 -0.05 -0.03 0.48 0.42 0.24 9.1613 3 49 0.53 20 0.65 0.50 0.49 1.000 135 .136 59 0.06 0.09 0.00 0.54 0.45 0.17 8.8166 2 56 0.55 17 0.65 0.50 0.49 1.000 136 .137 58 -0.11 -0.00 -0.04 0.49 0.35 0.22 11.466 3 60 0.55 19 0.65 0.50 0.49 1.000 137 .138 60 -0.01 -0.05 0.00 0.43 0.37 0.20 5.3753 2 67 0.49 18 0.65 0.50 0.49 1.000 138 .139 88 -0.21 -0.01 -0.01 0.78 0.66 0.21 9.2541 2 68 0.49 19 0.65 0.50 0.49 1.000 139 .140 64 -0.02 0.05 -0.01 0.45 0.35 0.20 8.8136 2 73 0.43 18 0.65 0.50 0.49 1.000 Background pixels updated = 80.44% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 140 .141 56 -0.07 0.05 -0.01 0.44 0.42 0.18 9.9745 3 59 0.53 18 0.65 0.50 0.49 1.000 141 .142 75 -0.11 0.01 -0.06 0.46 0.43 0.22 5.8576 2 75 0.46 19 0.65 0.50 0.49 1.000 142 .143 69 -0.08 0.05 -0.00 0.40 0.41 0.19 12.39 3 54 0.60 19 0.65 0.50 0.49 1.000 143 .144 55 -0.08 -0.02 0.04 0.41 0.43 0.19 20.71 4 62 0.54 18 0.65 0.50 0.49 1.000 144 .145 67 -0.03 0.04 0.04 0.44 0.42 0.21 5.7495 2 64 0.47 20 0.65 0.50 0.49 1.000 145 .146 67 -0.13 0.06 -0.06 0.59 0.34 0.21 6.658 2 73 0.48 18 0.65 0.50 0.49 1.000 146 .147 71 -0.00 0.02 0.02 0.46 0.33 0.17 13.875 3 61 0.55 18 0.65 0.50 0.49 1.000 147 .148 66 -0.10 -0.05 0.02 0.53 0.39 0.23 4.4635 2 71 0.44 20 0.65 0.50 0.49 1.000 148 .149 70 0.03 -0.01 0.03 0.47 0.50 0.20 5.647 2 60 0.48 18 0.65 0.50 0.49 1.000 149 .150 59 -0.09 -0.03 -0.03 0.43 0.39 0.20 4.0782 1 76 0.43 18 0.65 0.50 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.8742 1.2281 4.590 33.638 A B C Alpha Beta Gamma Vol 23.5348 25.9598 24.3226 90.000 105.405 90.000 14326.19 0.0066 0.0114 0.0092 0.000 0.008 0.000 15.24 Corrected for goodness of fit: 0.0083 0.0143 0.0116 0.000 0.010 0.000 19.20 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.354 152.229 67.475 Goniometer zeros (deg): 0.0000 0.0900 0.0000 -0.0732 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.514 -0.491 0.057 0.108 0.747 0.111 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.93133e+003 1.68990e+003 1.26 3 0 Background pixels updated = 80.92% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 150 .151 59 -0.10 -0.01 -0.06 0.49 0.36 0.23 7.3392 2 66 0.49 19 0.65 0.50 0.49 1.000 151 .152 72 -0.12 0.02 -0.05 0.62 0.39 0.21 9.7001 2 58 0.50 19 0.65 0.50 0.49 1.000 152 .153 64 0.05 0.02 0.00 0.46 0.38 0.20 6.5416 2 75 0.50 18 0.65 0.50 0.49 1.000 153 .154 76 0.00 0.03 -0.02 0.47 0.43 0.23 13.884 3 64 0.49 18 0.65 0.50 0.49 1.000 154 .155 75 0.00 0.13 0.00 0.48 0.42 0.19 13.336 3 64 0.51 20 0.65 0.50 0.49 1.000 155 .156 66 -0.22 -0.07 -0.05 0.69 0.40 0.20 8.9606 2 76 0.48 19 0.65 0.50 0.49 1.000 156 .157 60 -0.03 -0.09 -0.02 0.44 0.41 0.19 7.0695 2 73 0.48 18 0.65 0.50 0.49 1.000 157 .158 62 0.06 -0.09 0.02 0.51 0.49 0.19 10.87 2 66 0.49 18 0.65 0.50 0.49 1.000 158 .159 75 -0.05 -0.04 -0.02 0.41 0.38 0.19 12.4 3 47 0.57 18 0.65 0.50 0.49 1.000 159 .160 59 0.00 0.01 -0.02 0.47 0.33 0.18 6.2856 2 64 0.48 18 0.65 0.50 0.49 1.000 Background pixels updated = 80.23% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 160 .161 68 -0.11 0.03 -0.03 0.54 0.35 0.21 8.0935 2 65 0.47 18 0.65 0.50 0.49 1.000 161 .162 78 -0.02 -0.05 0.02 0.53 0.37 0.19 9.9433 2 64 0.49 20 0.65 0.50 0.49 1.000 162 .163 62 -0.03 0.06 0.03 0.53 0.44 0.23 6.7438 3 63 0.48 20 0.65 0.51 0.49 1.000 163 .164 63 -0.04 -0.01 0.02 0.51 0.39 0.21 9.4816 2 59 0.50 20 0.65 0.51 0.49 1.000 164 .165 70 -0.06 0.05 -0.06 0.46 0.37 0.21 12.59 3 54 0.52 22 0.65 0.51 0.49 1.000 165 .166 64 -0.01 0.06 -0.01 0.46 0.38 0.20 6.1686 2 56 0.48 18 0.65 0.50 0.49 1.000 166 .167 61 -0.11 0.04 -0.05 0.55 0.37 0.21 13.58 3 72 0.42 18 0.65 0.50 0.49 1.000 167 .168 65 -0.02 -0.00 -0.06 0.58 0.52 0.20 5.2421 2 65 0.46 18 0.65 0.50 0.49 1.000 168 .169 76 -0.17 0.00 -0.02 0.61 0.46 0.19 6.0005 2 63 0.51 17 0.65 0.50 0.49 1.000 169 .170 58 0.06 0.07 0.00 0.52 0.43 0.18 11.863 2 60 0.54 19 0.65 0.50 0.49 1.000 170 .171 77 -0.00 0.08 -0.03 0.49 0.38 0.20 6.4103 2 65 0.47 20 0.65 0.50 0.49 1.000 171 .172 65 0.03 -0.04 -0.02 0.42 0.27 0.19 8.9001 2 63 0.51 18 0.65 0.50 0.49 1.000 172 .173 67 -0.04 -0.00 0.03 0.42 0.34 0.20 11.006 3 52 0.54 19 0.65 0.50 0.49 1.000 173 .174 70 -0.07 0.01 0.02 0.66 0.41 0.20 7.1203 2 67 0.47 18 0.65 0.50 0.49 1.000 174 .175 68 -0.06 0.01 0.01 0.56 0.42 0.23 4.15 1 78 0.43 19 0.65 0.50 0.49 1.000 175 .176 63 -0.03 0.07 -0.01 0.43 0.34 0.20 7.7436 2 57 0.50 19 0.65 0.50 0.49 1.000 176 .177 65 -0.11 -0.01 0.01 0.53 0.38 0.22 5.4983 2 63 0.43 18 0.65 0.51 0.49 1.000 177 .178 51 -0.04 0.07 -0.01 0.61 0.47 0.23 6.8769 2 65 0.46 17 0.65 0.51 0.49 1.000 178 .179 80 -0.12 -0.10 -0.03 0.46 0.52 0.20 8.9132 2 58 0.52 17 0.65 0.51 0.49 1.000 179 .180 62 -0.09 -0.09 -0.02 0.52 0.39 0.21 4.9661 1 69 0.47 18 0.65 0.51 0.49 1.000 Background pixels updated = 81.25% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 180 .181 55 -0.16 -0.04 -0.09 0.60 0.52 0.23 9.0512 2 69 0.51 20 0.65 0.51 0.49 1.000 181 .182 76 -0.05 0.05 -0.03 0.46 0.41 0.19 10.998 2 62 0.53 18 0.65 0.51 0.49 1.000 182 .183 76 -0.02 -0.04 0.00 0.45 0.36 0.20 8.7336 2 62 0.53 20 0.65 0.51 0.49 1.000 183 .184 78 0.03 -0.01 -0.02 0.47 0.40 0.21 7.3451 2 50 0.50 20 0.65 0.51 0.49 1.000 184 .185 62 -0.03 0.03 -0.01 0.50 0.38 0.19 9.8896 2 61 0.46 18 0.65 0.51 0.49 1.000 185 .186 55 -0.07 0.01 -0.01 0.49 0.34 0.20 8.2158 2 69 0.47 18 0.65 0.51 0.49 1.000 186 .187 76 -0.06 -0.07 -0.02 0.48 0.39 0.21 7.3991 2 57 0.53 18 0.65 0.51 0.49 1.000 187 .188 58 -0.05 -0.06 0.03 0.48 0.41 0.18 5.474 2 74 0.45 19 0.65 0.51 0.49 1.000 188 .189 58 0.02 0.04 0.08 0.55 0.38 0.21 8.0101 2 53 0.46 19 0.66 0.51 0.49 1.000 189 .190 62 -0.08 0.00 -0.01 0.49 0.35 0.18 10.709 3 60 0.48 19 0.66 0.51 0.49 1.000 190 .191 80 -0.07 0.04 -0.03 0.48 0.42 0.23 8.6741 2 64 0.46 18 0.66 0.51 0.49 1.000 191 .192 66 -0.12 0.00 -0.02 0.53 0.41 0.21 6.2644 2 61 0.51 19 0.66 0.51 0.49 1.000 192 .193 61 -0.03 0.02 -0.04 0.48 0.40 0.21 8.603 2 61 0.50 17 0.66 0.51 0.49 1.000 193 .194 76 -0.14 0.22 -0.05 0.75 0.96 0.21 5.5734 2 66 0.45 18 0.66 0.51 0.49 1.000 194 .195 63 -0.02 0.08 -0.02 0.44 0.42 0.18 8.3538 2 65 0.46 18 0.66 0.51 0.49 1.000 195 .196 65 -0.01 -0.04 -0.01 0.51 0.43 0.17 12.339 3 60 0.53 19 0.66 0.51 0.49 1.000 196 .197 65 -0.03 -0.00 0.01 0.51 0.38 0.19 9.1659 2 60 0.51 19 0.66 0.51 0.49 1.000 197 .198 71 -0.06 0.04 -0.02 0.46 0.37 0.21 6.2886 2 63 0.49 18 0.66 0.51 0.49 1.000 198 .199 57 -0.16 -0.04 -0.01 0.51 0.40 0.20 10.668 2 72 0.49 20 0.66 0.51 0.49 1.000 199 .200 61 -0.02 0.02 -0.02 0.57 0.41 0.20 7.9892 2 62 0.44 19 0.66 0.51 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.8763 1.2374 4.589 33.379 A B C Alpha Beta Gamma Vol 23.5302 25.9445 24.3301 90.000 105.389 90.000 14320.51 0.0065 0.0114 0.0091 0.000 0.008 0.000 14.99 Corrected for goodness of fit: 0.0082 0.0145 0.0116 0.000 0.010 0.000 19.03 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.484 152.149 67.609 Goniometer zeros (deg): 0.0000 0.1152 0.0000 0.0106 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.438 -0.497 0.054 0.097 0.749 0.099 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.90629e+003 1.71715e+003 1.27 25 1 BG snapshot written to C:\frames\klat083\work\bgsnap03.001 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999932; Maximum = 0.0218975 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 2 3 4 3 1 1 0 0 0 0 1 1 0 0 0 0 0 1 2 4 5 3 1 1 0 1 2 7 12 14 10 5 1 0 0 0 1 1 1 1 0 0 0 0 2 5 9 10 7 3 1 0 1 5 14 27 32 22 9 3 1 0 0 1 2 3 1 1 0 0 1 2 6 12 13 9 4 1 0 1 6 18 35 41 29 12 3 1 0 0 1 1 1 1 0 0 0 0 1 5 9 10 7 3 1 0 1 4 13 25 30 21 9 3 1 0 0 0 1 1 0 0 0 0 0 1 2 4 4 3 1 0 0 1 2 6 11 13 9 4 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 2 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 4->6 0 1 1 1 1 1 1 1 0 0 1 1 1 2 1 1 1 0 0 0 1 1 1 1 1 1 0 1 2 4 6 7 5 3 1 0 1 2 4 7 8 7 4 1 1 1 1 3 5 7 6 3 1 1 1 4 11 21 25 18 9 3 1 1 4 13 26 31 24 11 4 1 1 3 10 20 26 20 10 3 1 1 8 24 49 60 43 18 5 1 1 9 29 60 75 55 24 7 1 1 7 23 49 63 47 21 6 1 2 10 31 64 79 56 24 7 1 2 11 37 79100 73 31 9 2 1 9 30 65 84 63 27 8 1 1 7 23 47 58 42 18 5 1 1 9 28 59 74 54 24 7 1 1 7 22 48 63 47 21 6 1 1 4 10 20 24 18 8 3 1 1 5 12 24 30 23 11 4 1 1 4 10 20 26 20 10 3 1 1 2 4 6 7 5 3 1 0 1 2 4 7 8 6 4 1 0 1 1 3 5 7 5 3 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 2 1 1 0 0 0 1 1 1 1 1 1 0 0 !Averaged profile: Section 7->9 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 4 3 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 5 11 14 12 6 2 1 0 1 1 4 5 4 2 1 0 0 0 0 1 1 1 1 0 0 1 4 12 26 35 27 13 4 1 0 1 4 9 13 10 5 1 0 0 0 1 1 2 2 1 0 0 1 5 16 36 48 37 16 5 1 0 1 5 12 17 14 6 2 0 0 0 1 2 3 2 1 0 0 1 4 12 27 35 27 12 4 1 0 1 4 9 13 10 5 1 0 0 0 1 1 2 2 1 0 0 1 2 5 11 15 12 6 2 1 0 1 1 4 5 4 2 1 0 0 0 0 1 1 1 0 0 0 0 1 1 3 4 3 1 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 80.77% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 200 .201 76 -0.06 0.01 0.02 0.50 0.42 0.20 9.1789 3 58 0.50 19 0.66 0.51 0.49 1.000 201 .202 74 0.01 0.07 0.00 0.44 0.42 0.16 6.0657 2 62 0.52 18 0.66 0.51 0.49 1.000 202 .203 70 -0.10 -0.03 -0.02 0.55 0.40 0.17 8.5114 3 57 0.51 19 0.66 0.51 0.49 1.000 203 .204 59 -0.12 -0.09 -0.04 0.50 0.39 0.19 15.049 3 58 0.55 20 0.66 0.51 0.49 1.000 204 .205 78 0.00 0.07 -0.01 0.52 0.40 0.19 7.519 2 62 0.48 19 0.66 0.51 0.49 1.000 205 .206 56 -0.04 0.07 -0.04 0.56 0.43 0.21 8.5116 2 63 0.50 19 0.66 0.51 0.49 1.000 206 .207 77 -0.07 0.00 -0.05 0.49 0.36 0.19 10.245 3 55 0.55 20 0.66 0.51 0.49 1.000 207 .208 49 0.05 0.05 0.03 0.58 0.35 0.22 7.2781 2 55 0.48 18 0.66 0.51 0.50 1.000 208 .209 68 -0.06 -0.08 -0.03 0.47 0.41 0.20 12.73 3 62 0.49 18 0.66 0.51 0.50 1.000 209 .210 71 -0.07 0.02 -0.02 0.53 0.40 0.19 12.276 3 56 0.54 18 0.66 0.51 0.49 1.000 210 .211 69 -0.11 -0.11 -0.02 0.97 0.88 0.23 8.7124 2 58 0.48 19 0.66 0.51 0.49 1.000 211 .212 75 -0.15 -0.03 -0.00 0.63 0.41 0.21 12.235 3 55 0.50 19 0.66 0.51 0.49 1.000 212 .213 64 -0.06 -0.03 0.03 0.42 0.40 0.18 7.7702 2 66 0.49 19 0.66 0.51 0.49 1.000 213 .214 57 0.02 -0.02 -0.01 0.50 0.35 0.22 13.57 3 61 0.53 20 0.66 0.51 0.49 1.000 214 .215 74 -0.07 0.01 -0.01 0.50 0.35 0.20 6.5289 2 68 0.47 18 0.66 0.51 0.49 1.000 215 .216 59 -0.12 -0.15 -0.06 0.51 0.48 0.22 14.202 3 49 0.57 19 0.66 0.51 0.49 1.000 216 .217 63 -0.18 -0.02 -0.02 0.51 0.42 0.21 9.9772 2 70 0.50 17 0.66 0.51 0.49 1.000 217 .218 83 -0.02 0.00 0.01 0.45 0.38 0.21 6.1281 2 66 0.48 18 0.66 0.51 0.49 1.000 218 .219 66 -0.03 0.03 -0.06 0.48 0.35 0.19 9.7437 3 56 0.54 18 0.66 0.51 0.49 1.000 219 .220 61 0.03 -0.03 0.00 0.42 0.39 0.21 7.4848 2 52 0.58 19 0.66 0.51 0.49 1.000 Background pixels updated = 80.63% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 220 .221 69 -0.04 0.02 -0.05 0.56 0.46 0.24 4.5787 2 70 0.42 19 0.66 0.51 0.49 1.000 221 .222 55 0.03 0.12 -0.04 0.41 0.37 0.20 6.2448 2 56 0.48 21 0.66 0.50 0.49 1.000 222 .223 59 -0.01 0.05 -0.01 0.42 0.41 0.19 7.9852 2 63 0.54 17 0.66 0.50 0.49 1.000 223 .224 77 -0.06 -0.02 0.02 0.45 0.39 0.20 9.3611 3 62 0.50 19 0.66 0.50 0.49 1.000 224 .225 70 0.02 0.01 0.01 0.52 0.47 0.23 7.0783 2 63 0.55 19 0.66 0.51 0.49 1.000 225 .226 67 -0.10 -0.04 -0.04 0.45 0.44 0.21 14.381 3 61 0.51 18 0.65 0.51 0.49 1.000 226 .227 63 -0.00 -0.02 0.04 0.44 0.40 0.20 11.253 3 62 0.53 19 0.65 0.51 0.49 1.000 227 .228 78 -0.08 0.09 0.02 0.63 0.44 0.19 8.2202 2 60 0.50 19 0.65 0.51 0.49 1.000 228 .229 52 -0.15 0.06 -0.01 0.54 0.41 0.19 11.731 3 58 0.50 21 0.65 0.50 0.49 1.000 229 .230 64 0.07 0.01 -0.01 0.49 0.43 0.21 7.5338 2 58 0.49 19 0.65 0.50 0.49 1.000 230 .231 72 -0.07 -0.07 0.00 0.57 0.44 0.19 6.1652 2 60 0.50 17 0.65 0.50 0.49 1.000 231 .232 59 -0.04 -0.00 0.02 0.47 0.38 0.19 6.666 2 63 0.50 17 0.65 0.50 0.49 1.000 232 .233 74 -0.14 -0.09 0.01 0.78 0.63 0.20 5.8433 2 65 0.50 18 0.65 0.50 0.49 1.000 233 .234 73 -0.01 -0.04 -0.01 0.48 0.41 0.19 8.1539 2 64 0.52 19 0.65 0.50 0.49 1.000 234 .235 70 -0.05 0.00 -0.04 0.52 0.49 0.20 10.156 2 56 0.51 18 0.65 0.50 0.49 1.000 235 .236 56 -0.12 0.12 -0.01 0.49 0.42 0.20 7.6785 2 68 0.51 20 0.65 0.50 0.49 1.000 236 .237 63 0.01 -0.01 0.00 0.46 0.33 0.22 7.798 2 59 0.52 19 0.65 0.50 0.49 1.000 237 .238 74 -0.12 -0.06 -0.01 0.62 0.45 0.20 8.255 2 61 0.55 19 0.65 0.50 0.49 1.000 238 .239 71 -0.11 -0.09 -0.00 0.53 0.48 0.21 7.0733 2 59 0.47 19 0.66 0.50 0.49 1.000 239 .240 60 0.04 -0.08 0.06 0.53 0.41 0.22 7.5562 2 63 0.49 19 0.66 0.50 0.49 1.000 Background pixels updated = 84.11% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 240 .241 70 -0.22 -0.03 -0.04 0.99 0.63 0.20 9.6167 3 54 0.54 19 0.66 0.51 0.49 1.000 241 .242 69 -0.10 -0.07 -0.05 0.53 0.42 0.22 8.7643 2 67 0.50 18 0.66 0.51 0.49 1.000 242 .243 53 0.07 0.07 -0.02 0.53 0.37 0.19 7.4463 2 66 0.47 19 0.66 0.51 0.49 1.000 243 .244 83 -0.13 -0.03 0.01 0.46 0.46 0.21 9.6406 2 70 0.47 17 0.66 0.51 0.50 1.000 244 .245 72 -0.04 0.04 -0.03 0.46 0.47 0.20 17.472 3 57 0.54 19 0.66 0.51 0.50 1.000 245 .246 70 -0.00 0.06 -0.00 0.42 0.42 0.19 13.214 3 47 0.55 19 0.66 0.51 0.50 1.000 246 .247 52 -0.15 0.06 -0.02 0.80 0.47 0.18 7.0219 2 60 0.50 20 0.66 0.51 0.49 1.000 247 .248 75 -0.17 -0.09 -0.01 0.80 0.43 0.18 8.3904 2 55 0.48 18 0.66 0.51 0.49 1.000 248 .249 67 -0.09 0.00 -0.07 0.65 0.38 0.22 7.2554 2 64 0.48 19 0.66 0.51 0.49 1.000 249 .250 71 -0.14 -0.08 -0.04 0.72 0.52 0.19 9.8638 3 62 0.50 19 0.66 0.51 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.6958 1.2377 4.684 33.370 A B C Alpha Beta Gamma Vol 23.5299 25.8884 24.3531 90.000 105.399 90.000 14302.16 0.0061 0.0104 0.0093 0.000 0.009 0.000 14.40 Corrected for goodness of fit: 0.0077 0.0130 0.0117 0.000 0.011 0.000 17.97 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.525 152.163 67.654 Goniometer zeros (deg): 0.0000 0.1821 0.0000 -0.0049 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.407 -0.439 0.054 0.067 0.738 0.155 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.20438e+003 1.65973e+003 1.25 3 0 Background pixels updated = 83.67% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 250 .251 71 -0.08 0.03 -0.03 0.54 0.40 0.20 5.8425 2 69 0.44 18 0.66 0.51 0.49 1.000 251 .252 68 -0.24 -0.08 -0.02 0.79 0.53 0.22 5.126 2 71 0.45 19 0.66 0.51 0.49 1.000 252 .253 64 -0.06 -0.08 -0.00 0.56 0.41 0.19 7.79 2 59 0.50 18 0.66 0.51 0.49 1.000 253 .254 65 -0.15 0.01 0.02 0.59 0.38 0.21 9.0567 3 51 0.54 17 0.66 0.51 0.49 1.000 254 .255 67 -0.01 -0.00 0.02 0.52 0.50 0.18 7.2255 2 61 0.50 20 0.66 0.51 0.49 1.000 255 .256 77 -0.13 -0.05 -0.03 0.56 0.38 0.17 32.609 4 55 0.55 19 0.66 0.51 0.49 1.000 256 .257 75 -0.14 -0.01 0.00 0.59 0.47 0.20 8.297 2 59 0.50 17 0.65 0.51 0.49 1.000 257 .258 58 -0.14 -0.02 -0.06 0.82 0.45 0.21 5.9495 2 64 0.46 18 0.65 0.51 0.49 1.000 258 .259 71 -0.27 0.09 0.02 1.07 0.51 0.22 5.6133 2 59 0.49 19 0.65 0.51 0.49 1.000 259 .260 68 -0.22 -0.03 -0.05 0.62 0.45 0.19 9.7073 2 51 0.55 18 0.66 0.51 0.49 1.000 Background pixels updated = 83.37% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 260 .261 67 -0.14 -0.06 -0.04 0.69 0.59 0.20 6.342 2 61 0.49 17 0.66 0.51 0.49 1.000 261 .262 73 -0.21 0.08 0.01 0.69 0.36 0.19 5.5576 2 63 0.44 19 0.66 0.51 0.49 1.000 262 .263 69 -0.04 -0.09 -0.04 0.48 0.40 0.22 6.2886 2 54 0.45 16 0.66 0.51 0.49 1.000 263 .264 68 -0.07 0.06 -0.03 0.66 0.53 0.21 16.699 3 54 0.50 19 0.66 0.51 0.49 1.000 264 .265 56 -0.10 -0.06 -0.02 0.55 0.52 0.22 7.9129 2 71 0.50 20 0.66 0.51 0.49 1.000 265 .266 67 -0.10 0.06 -0.02 0.50 0.46 0.20 5.6882 2 57 0.50 18 0.65 0.51 0.49 1.000 266 .267 84 -0.07 -0.04 -0.02 0.52 0.46 0.18 5.9523 2 61 0.46 19 0.65 0.51 0.49 1.000 267 .268 63 0.05 0.00 -0.02 0.51 0.37 0.20 12.47 3 59 0.48 18 0.65 0.51 0.49 1.000 268 .269 69 -0.29 0.02 -0.06 0.88 0.47 0.22 7.4613 2 61 0.46 19 0.65 0.51 0.49 1.000 269 .270 56 -0.12 0.02 -0.04 0.75 0.49 0.22 9.8856 2 64 0.46 19 0.65 0.51 0.49 1.000 270 .271 66 -0.05 -0.03 0.01 0.74 0.45 0.20 11.939 3 62 0.55 17 0.65 0.51 0.49 1.000 271 .272 83 0.02 -0.03 0.01 0.48 0.39 0.20 5.4909 2 61 0.45 18 0.65 0.51 0.49 1.000 272 .273 71 -0.18 0.03 -0.02 0.76 0.45 0.22 7.928 2 59 0.47 17 0.65 0.51 0.49 1.000 273 .274 62 -0.17 -0.04 -0.01 0.94 0.59 0.22 6.5192 2 63 0.49 18 0.65 0.51 0.49 1.000 274 .275 59 -0.09 -0.05 0.02 0.46 0.38 0.21 5.6998 2 64 0.48 17 0.65 0.51 0.49 1.000 275 .276 69 -0.13 0.06 -0.02 0.63 0.56 0.22 15.056 3 61 0.51 19 0.65 0.51 0.49 1.000 276 .277 73 -0.02 -0.00 -0.02 0.42 0.43 0.21 9.8637 3 55 0.48 19 0.65 0.51 0.49 1.000 277 .278 65 -0.18 0.07 0.01 0.63 0.40 0.19 5.1137 2 63 0.42 18 0.65 0.51 0.49 1.000 278 .279 73 -0.15 -0.06 0.01 0.76 0.52 0.20 10.661 3 53 0.49 19 0.65 0.51 0.49 1.000 279 .280 65 -0.11 -0.04 -0.04 0.73 0.56 0.23 8.176 3 57 0.52 19 0.65 0.51 0.49 1.000 Background pixels updated = 81.08% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 280 .281 57 -0.15 0.03 0.04 0.77 0.41 0.20 8.8749 2 67 0.48 19 0.65 0.51 0.49 1.000 281 .282 74 -0.09 -0.04 0.04 0.48 0.50 0.18 8.3352 2 72 0.47 18 0.65 0.51 0.49 1.000 282 .283 71 -0.22 0.01 0.01 0.92 0.40 0.21 5.5329 2 66 0.46 19 0.65 0.51 0.49 1.000 283 .284 66 -0.08 0.02 0.04 0.48 0.53 0.19 5.564 2 64 0.49 18 0.65 0.51 0.49 1.000 284 .285 65 -0.00 0.08 0.01 0.51 0.40 0.21 15.146 3 62 0.51 18 0.65 0.51 0.49 1.000 285 .286 66 -0.04 0.02 0.02 0.86 0.39 0.20 7.1108 2 62 0.48 19 0.65 0.51 0.50 1.000 286 .287 71 -0.02 0.02 0.01 0.47 0.43 0.20 7.22 2 54 0.50 18 0.65 0.51 0.50 1.000 287 .288 67 -0.16 0.08 0.00 0.78 0.44 0.23 13.088 4 43 0.49 20 0.65 0.51 0.50 1.000 288 .289 71 -0.18 0.17 -0.02 0.82 0.70 0.21 8.201 2 65 0.49 20 0.65 0.51 0.50 1.000 289 .290 79 0.03 -0.12 0.00 0.40 0.41 0.19 7.7617 2 62 0.48 20 0.65 0.51 0.50 1.000 290 .291 59 -0.07 -0.07 0.05 0.58 0.32 0.20 29.085 3 61 0.52 19 0.65 0.51 0.50 1.000 291 .292 72 -0.12 -0.01 0.01 0.50 0.42 0.21 6.97 2 56 0.45 19 0.65 0.51 0.49 1.000 292 .293 68 0.06 0.04 -0.01 0.46 0.43 0.21 27.35 4 63 0.51 18 0.65 0.51 0.49 1.000 293 .294 73 -0.12 0.03 -0.04 0.82 0.76 0.18 22.895 4 58 0.53 21 0.65 0.50 0.49 1.000 294 .295 74 -0.04 0.02 -0.01 0.35 0.36 0.18 6.5862 2 66 0.48 19 0.65 0.50 0.50 1.000 295 .296 65 -0.19 0.05 -0.03 0.80 0.49 0.24 13.816 3 57 0.47 21 0.65 0.50 0.50 1.000 296 .297 56 -0.04 -0.00 -0.01 0.57 0.38 0.20 8.8719 2 55 0.50 17 0.65 0.50 0.50 1.000 297 .298 72 -0.14 0.02 -0.02 0.90 0.56 0.20 12.329 3 54 0.50 19 0.65 0.50 0.50 1.000 298 .299 87 -0.07 -0.02 -0.00 0.56 0.43 0.21 11.017 3 68 0.52 19 0.65 0.50 0.50 1.000 299 .300 59 -0.17 -0.09 -0.05 0.96 0.92 0.25 11.437 3 63 0.52 19 0.65 0.50 0.50 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.0691 1.2580 5.048 32.818 A B C Alpha Beta Gamma Vol 23.5324 25.9001 24.3506 90.000 105.359 90.000 14311.44 0.0059 0.0101 0.0099 0.000 0.010 0.000 14.58 Corrected for goodness of fit: 0.0080 0.0137 0.0134 0.000 0.014 0.000 19.80 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.466 152.184 67.673 Goniometer zeros (deg): 0.0000 0.1950 0.0000 -0.0100 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.272 -0.095 0.053 0.101 0.674 0.144 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.51875e+003 1.96367e+003 1.36 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap03.002 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999881; Maximum = 0.0223407 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 2 3 4 3 1 1 0 0 0 1 1 1 1 0 0 0 0 1 2 5 5 4 1 0 0 1 2 7 12 14 10 5 1 0 0 1 1 2 2 1 1 0 0 1 2 6 11 12 8 3 1 0 1 5 14 29 34 24 10 3 0 0 1 1 3 3 2 1 0 0 0 2 7 14 16 11 4 1 0 1 5 18 38 46 31 13 3 1 0 0 1 2 2 1 1 0 0 0 1 5 10 12 8 3 1 0 1 4 13 28 34 24 10 3 0 0 0 0 1 1 1 0 0 0 0 1 2 4 5 4 1 0 0 0 2 6 12 14 10 5 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 2 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 4->6 0 1 1 1 1 1 1 0 0 0 1 1 1 2 1 1 1 0 0 0 1 1 1 1 1 1 0 1 1 3 6 7 5 3 1 0 1 1 4 6 8 6 4 1 1 0 1 3 5 6 5 3 1 1 1 4 11 21 25 19 9 3 1 1 4 12 24 30 23 11 4 1 1 3 9 19 24 19 9 3 1 1 7 23 49 61 44 18 5 1 1 8 26 58 74 55 24 7 1 1 6 20 45 59 45 20 6 1 1 9 30 66 82 59 24 6 1 2 10 35 78100 74 31 8 2 1 7 27 61 80 61 26 7 1 1 7 23 49 61 44 18 5 1 1 8 27 58 75 55 24 7 1 1 6 20 46 60 46 20 6 1 1 4 10 21 25 19 9 3 1 1 4 12 25 31 24 11 4 1 1 3 9 19 25 19 9 3 1 1 1 3 6 7 5 3 1 0 1 2 4 7 8 6 4 1 0 1 1 3 5 7 5 3 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 2 1 1 0 0 0 1 1 1 1 1 1 0 0 !Averaged profile: Section 7->9 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 5 10 13 11 5 1 0 0 0 1 3 5 4 2 1 0 0 0 0 1 1 1 0 0 0 0 3 10 23 32 25 12 3 1 0 1 3 8 11 9 4 1 0 0 0 1 1 2 2 1 0 0 1 4 14 32 43 34 15 4 1 0 1 4 10 15 12 6 1 0 0 0 1 2 3 2 1 0 0 1 3 11 24 33 26 12 4 1 0 1 3 8 11 9 4 1 0 0 0 1 1 2 2 1 0 0 0 1 5 10 14 11 5 2 0 0 1 1 3 5 4 2 1 0 0 0 0 1 1 1 0 0 0 0 1 1 3 4 3 1 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 81.61% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 300 .301 75 -0.13 0.01 0.06 0.76 0.46 0.23 6.7104 2 59 0.51 19 0.65 0.50 0.50 1.000 301 .302 72 -0.08 -0.02 0.01 0.58 0.48 0.22 7.8993 3 57 0.50 20 0.65 0.50 0.50 1.000 302 .303 71 -0.05 -0.05 -0.03 0.37 0.46 0.22 9.3022 2 55 0.49 19 0.65 0.50 0.50 1.000 303 .304 75 0.07 -0.01 -0.01 0.51 0.40 0.19 7.8256 2 63 0.44 19 0.65 0.51 0.50 1.000 304 .305 55 -0.08 -0.10 -0.01 0.63 0.78 0.27 9.8986 3 56 0.50 20 0.65 0.51 0.50 1.000 305 .306 66 -0.06 -0.03 0.01 0.50 0.39 0.21 7.3299 2 52 0.53 17 0.65 0.51 0.50 1.000 306 .307 72 -0.10 0.02 -0.02 0.58 0.42 0.19 6.9678 2 63 0.45 20 0.65 0.51 0.50 1.000 307 .308 74 -0.14 -0.08 -0.04 0.49 0.38 0.21 8.4535 3 55 0.47 19 0.65 0.51 0.50 1.000 308 .309 60 -0.04 -0.15 -0.00 0.61 0.89 0.20 5.7667 2 70 0.41 18 0.65 0.51 0.50 1.000 309 .310 64 -0.09 -0.03 -0.02 0.52 0.45 0.20 5.6192 2 59 0.44 19 0.65 0.51 0.50 1.000 310 .311 67 -0.11 -0.02 -0.02 0.57 0.45 0.18 4.9704 2 66 0.46 18 0.65 0.51 0.50 1.000 311 .312 64 0.02 0.04 0.04 0.46 0.45 0.20 20.049 3 61 0.50 18 0.65 0.51 0.50 1.000 312 .313 69 0.04 0.01 0.04 0.45 0.34 0.21 6.4748 2 58 0.47 18 0.65 0.51 0.50 1.000 313 .314 63 -0.08 -0.00 0.02 0.65 0.36 0.22 12.528 3 60 0.50 20 0.65 0.51 0.50 1.000 314 .315 71 -0.17 -0.10 0.03 0.73 0.62 0.21 23.828 3 62 0.46 17 0.65 0.51 0.50 1.000 315 .316 58 -0.20 -0.06 -0.05 0.81 0.55 0.22 6.7698 2 55 0.49 19 0.65 0.51 0.50 1.000 316 .317 66 -0.12 0.07 -0.02 0.59 0.56 0.20 13.936 2 68 0.45 17 0.65 0.51 0.50 1.000 317 .318 77 -0.05 0.07 0.02 0.45 0.34 0.19 8.6664 2 66 0.49 19 0.65 0.51 0.50 1.000 318 .319 68 -0.03 0.04 -0.03 0.51 0.38 0.21 8.5143 2 59 0.52 17 0.65 0.51 0.50 1.000 319 .320 71 -0.17 0.04 0.00 0.61 0.44 0.21 9.3424 2 66 0.51 19 0.65 0.51 0.50 1.000 Background pixels updated = 80.11% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 320 .321 67 -0.20 -0.07 -0.02 0.63 0.41 0.22 6.8659 2 69 0.49 19 0.65 0.51 0.50 1.000 321 .322 81 -0.15 0.01 -0.00 0.56 0.39 0.20 6.4075 2 60 0.52 20 0.65 0.51 0.50 1.000 322 .323 65 -0.14 -0.04 -0.00 0.73 0.41 0.23 12.311 2 68 0.49 18 0.65 0.51 0.50 1.000 323 .324 67 -0.14 -0.02 -0.02 0.96 0.83 0.20 7.7008 2 66 0.52 19 0.65 0.51 0.50 1.000 324 .325 68 -0.01 0.05 0.03 0.64 0.39 0.21 10.579 2 66 0.42 18 0.65 0.51 0.50 1.000 325 .326 74 -0.01 0.09 0.02 0.40 0.38 0.21 11.036 3 57 0.52 17 0.65 0.51 0.50 1.000 326 .327 57 -0.15 0.07 0.02 0.46 0.41 0.19 5.3044 2 53 0.45 17 0.65 0.51 0.50 1.000 327 .328 68 -0.09 0.01 -0.02 0.44 0.48 0.22 24.769 3 71 0.47 18 0.65 0.51 0.50 1.000 328 .329 83 -0.20 -0.08 -0.03 0.76 0.53 0.27 8.1718 2 59 0.52 19 0.65 0.51 0.50 1.000 329 .330 63 -0.03 0.09 0.00 0.43 0.41 0.20 11.853 3 48 0.52 20 0.65 0.51 0.50 1.000 330 .331 55 -0.07 0.07 -0.01 0.51 0.39 0.19 12.169 3 51 0.53 19 0.65 0.51 0.50 1.000 331 .332 72 -0.09 0.10 0.06 0.52 0.41 0.20 10.584 3 64 0.49 19 0.65 0.51 0.50 1.000 332 .333 69 -0.05 0.04 0.01 0.43 0.41 0.22 8.5609 2 59 0.44 19 0.65 0.51 0.50 1.000 333 .334 61 -0.15 0.04 -0.01 0.46 0.46 0.19 6.6627 2 70 0.46 19 0.65 0.51 0.50 1.000 334 .335 61 -0.17 -0.11 -0.01 0.64 0.58 0.20 9.5832 2 66 0.41 19 0.65 0.51 0.50 1.000 335 .336 63 -0.10 0.05 0.01 0.44 0.37 0.23 8.4321 2 68 0.46 19 0.65 0.51 0.50 1.000 336 .337 70 -0.15 0.03 -0.03 0.50 0.39 0.19 8.6915 2 54 0.52 17 0.65 0.50 0.50 1.000 337 .338 72 -0.03 -0.04 0.03 0.42 0.46 0.24 8.9794 3 54 0.54 17 0.65 0.50 0.50 1.000 338 .339 63 0.03 0.14 0.05 0.39 0.35 0.23 8.9303 3 62 0.52 19 0.65 0.50 0.50 1.000 339 .340 82 -0.04 0.06 0.02 0.37 0.39 0.21 7.7878 2 52 0.49 20 0.65 0.50 0.50 1.000 Background pixels updated = 82.62% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 340 .341 70 -0.09 0.10 0.03 0.60 0.45 0.20 10.226 2 54 0.51 19 0.65 0.50 0.50 1.000 341 .342 66 -0.07 -0.01 -0.03 0.61 0.41 0.20 8.7936 2 65 0.46 17 0.65 0.50 0.50 1.000 342 .343 78 -0.05 0.04 -0.02 0.51 0.42 0.25 7.1952 2 64 0.47 21 0.65 0.50 0.50 1.000 343 .344 72 -0.01 0.05 0.04 0.48 0.46 0.20 9.0162 3 53 0.52 19 0.65 0.50 0.50 1.000 344 .345 53 -0.04 -0.02 0.06 0.42 0.37 0.22 7.5111 3 53 0.46 17 0.65 0.50 0.50 1.000 345 .346 70 -0.05 0.10 -0.03 0.46 0.38 0.23 5.9654 2 63 0.45 19 0.65 0.50 0.50 1.000 346 .347 65 0.03 0.01 0.08 0.51 0.53 0.22 7.879 2 55 0.46 18 0.65 0.50 0.50 1.000 347 .348 63 -0.06 0.05 0.06 0.61 0.39 0.24 8.5284 3 49 0.45 20 0.65 0.50 0.50 1.000 348 .349 61 -0.05 0.04 0.04 0.51 0.36 0.19 13.521 3 54 0.50 18 0.65 0.50 0.50 1.000 349 .350 63 0.00 -0.07 0.04 0.50 0.41 0.23 9.3229 3 41 0.54 18 0.65 0.50 0.50 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.0743 1.2673 5.045 32.570 A B C Alpha Beta Gamma Vol 23.5316 25.9186 24.3234 90.000 105.309 90.000 14308.62 0.0061 0.0104 0.0102 0.000 0.013 0.000 15.16 Corrected for goodness of fit: 0.0090 0.0153 0.0151 0.000 0.019 0.000 22.43 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.367 152.204 67.696 Goniometer zeros (deg): 0.0000 0.2099 0.0000 -0.0267 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.081 0.417 0.054 0.178 0.567 0.135 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.69044e+003 2.33312e+003 1.48 3 0 Background pixels updated = 82.01% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 350 .351 78 0.03 0.01 -0.03 0.48 0.42 0.24 7.778 2 63 0.49 18 0.64 0.50 0.50 1.000 351 .352 69 0.19 0.10 -0.02 0.45 0.48 0.20 7.2928 2 57 0.48 17 0.64 0.50 0.50 1.000 352 .353 69 -0.01 0.04 0.02 0.51 0.37 0.20 8.6779 3 55 0.51 19 0.64 0.50 0.50 1.000 353 .354 88 -0.07 0.00 -0.01 0.51 0.40 0.22 13.439 3 52 0.48 17 0.64 0.50 0.50 1.000 354 .355 60 0.02 0.02 0.00 0.46 0.42 0.20 7.9886 2 50 0.52 17 0.64 0.50 0.50 1.000 355 .356 67 -0.03 -0.03 -0.02 0.47 0.45 0.22 12.347 3 54 0.51 19 0.64 0.50 0.50 1.000 356 .357 62 -0.15 0.10 -0.02 0.47 0.39 0.19 6.3377 2 65 0.47 19 0.64 0.50 0.50 1.000 357 .358 73 -0.03 -0.00 0.00 0.42 0.38 0.20 10.003 3 40 0.52 17 0.64 0.50 0.50 1.000 358 .359 57 -0.02 0.05 0.04 0.48 0.40 0.21 12.866 3 60 0.54 18 0.64 0.50 0.50 1.000 359 .360 76 -0.09 0.04 -0.01 0.48 0.35 0.21 7.0567 2 51 0.53 19 0.64 0.50 0.50 1.000 Background pixels updated = 81.31% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 360 .361 69 -0.08 0.06 -0.02 0.50 0.46 0.21 7.5272 2 59 0.49 18 0.64 0.50 0.50 1.000 361 .362 53 -0.14 0.02 0.01 0.66 0.44 0.18 7.6036 2 55 0.47 19 0.64 0.50 0.50 1.000 362 .363 61 -0.06 0.11 -0.03 0.54 0.40 0.25 10.16 3 52 0.49 19 0.64 0.50 0.50 1.000 363 .364 73 -0.03 0.10 -0.00 0.46 0.51 0.20 5.4987 2 67 0.46 17 0.64 0.50 0.50 1.000 364 .365 80 -0.09 0.01 0.02 0.49 0.42 0.18 9.1623 3 63 0.53 18 0.64 0.50 0.50 1.000 365 .366 74 -0.02 -0.03 0.02 0.51 0.31 0.22 10.282 3 62 0.51 19 0.64 0.50 0.49 1.000 366 .367 61 -0.12 -0.05 -0.02 0.47 0.46 0.20 4.7181 2 69 0.45 18 0.64 0.50 0.49 1.000 367 .368 74 -0.02 0.07 0.02 0.56 0.39 0.19 5.62 2 62 0.47 18 0.64 0.50 0.49 1.000 368 .369 69 0.02 0.06 -0.02 0.37 0.34 0.20 10.53 3 54 0.57 21 0.64 0.50 0.49 1.000 369 .370 63 -0.02 0.03 0.04 0.46 0.33 0.21 9.3446 2 59 0.43 18 0.64 0.50 0.49 1.000 370 .371 54 0.02 0.10 0.04 0.46 0.42 0.23 10.418 3 48 0.47 19 0.64 0.50 0.49 1.000 371 .372 69 0.05 -0.06 -0.01 0.41 0.33 0.20 6.0745 2 57 0.47 18 0.64 0.50 0.49 1.000 372 .373 66 0.02 0.03 0.02 0.47 0.33 0.19 11.094 3 45 0.58 18 0.64 0.50 0.49 1.000 373 .374 64 -0.01 -0.04 -0.04 0.50 0.44 0.23 7.5014 3 63 0.47 21 0.64 0.50 0.49 1.000 374 .375 75 -0.12 0.08 -0.01 0.56 0.41 0.18 6.4426 2 60 0.51 19 0.64 0.50 0.49 1.000 375 .376 69 -0.01 -0.03 0.03 0.47 0.30 0.20 10.734 3 59 0.54 18 0.64 0.50 0.49 1.000 376 .377 69 -0.01 0.05 0.00 0.46 0.44 0.20 5.4265 2 64 0.49 18 0.64 0.50 0.49 1.000 377 .378 64 0.04 0.02 0.04 0.41 0.40 0.24 12.071 3 67 0.50 18 0.64 0.50 0.49 1.000 378 .379 73 0.01 0.04 0.02 0.44 0.39 0.19 7.8414 2 63 0.51 18 0.64 0.50 0.49 1.000 379 .380 78 -0.03 0.02 -0.00 0.46 0.40 0.19 8.3972 2 60 0.52 18 0.64 0.50 0.49 1.000 Background pixels updated = 81.87% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 380 .381 62 -0.07 0.01 0.03 0.51 0.40 0.21 8.0405 2 56 0.51 21 0.64 0.50 0.49 1.000 381 .382 67 -0.00 -0.02 -0.02 0.44 0.44 0.19 9.638 3 51 0.53 20 0.64 0.50 0.49 1.000 382 .383 52 -0.09 0.01 0.01 0.55 0.42 0.18 7.5079 2 52 0.48 17 0.64 0.50 0.49 1.000 383 .384 66 -0.04 0.03 -0.02 0.46 0.36 0.17 10.119 3 68 0.49 18 0.64 0.50 0.49 1.000 384 .385 70 0.00 0.06 -0.01 0.29 0.42 0.18 6.7456 2 61 0.51 19 0.64 0.50 0.49 1.000 385 .386 70 -0.04 0.09 -0.02 0.44 0.36 0.24 7.7045 2 63 0.47 18 0.64 0.50 0.49 1.000 386 .387 69 -0.00 0.14 0.02 0.48 0.37 0.19 7.2014 2 55 0.49 17 0.64 0.50 0.49 1.000 387 .388 82 -0.05 -0.03 0.01 0.52 0.41 0.22 8.458 2 66 0.51 18 0.64 0.50 0.49 1.000 388 .389 55 -0.06 -0.05 0.00 0.40 0.38 0.23 5.8189 2 65 0.49 20 0.64 0.50 0.49 1.000 389 .390 63 -0.08 -0.02 -0.01 0.54 0.43 0.18 5.5135 2 68 0.50 18 0.64 0.50 0.49 1.000 390 .391 73 -0.08 0.04 0.03 0.46 0.46 0.17 11.836 3 64 0.48 18 0.64 0.50 0.49 1.000 391 .392 63 -0.05 0.02 0.06 0.43 0.40 0.22 4.8252 2 67 0.42 17 0.64 0.50 0.49 1.000 392 .393 54 0.06 -0.03 0.07 0.43 0.36 0.23 8.2194 3 50 0.53 18 0.64 0.50 0.49 1.000 393 .394 61 -0.02 0.05 -0.00 0.60 0.46 0.22 13.919 3 49 0.51 18 0.64 0.50 0.49 1.000 394 .395 86 -0.05 0.05 -0.02 0.48 0.37 0.19 8.1948 2 66 0.53 20 0.64 0.50 0.49 1.000 395 .396 72 -0.02 -0.07 0.01 0.40 0.40 0.22 4.8612 2 69 0.48 19 0.64 0.50 0.49 1.000 396 .397 64 -0.12 0.03 0.03 0.46 0.34 0.21 10.149 3 55 0.54 19 0.64 0.50 0.49 1.000 397 .398 83 -0.02 -0.06 0.05 0.47 0.41 0.20 6.5907 2 63 0.52 19 0.64 0.50 0.49 1.000 398 .399 67 -0.10 0.10 -0.03 0.50 0.41 0.19 7.5231 2 61 0.47 18 0.64 0.50 0.49 1.000 399 .400 54 -0.07 0.12 0.01 0.42 0.38 0.20 10.269 3 59 0.55 18 0.64 0.50 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.0785 1.2680 5.042 32.551 A B C Alpha Beta Gamma Vol 23.5307 25.9322 24.2930 90.000 105.209 90.000 14304.51 0.0063 0.0106 0.0106 0.000 0.012 0.000 15.64 Corrected for goodness of fit: 0.0086 0.0146 0.0146 0.000 0.017 0.000 21.53 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.297 152.214 67.723 Goniometer zeros (deg): 0.0000 0.2397 0.0000 -0.0551 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.087 0.820 0.054 0.275 0.478 0.131 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.17115e+003 2.01866e+003 1.38 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap03.003 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999819; Maximum = 0.0231205 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 2 3 4 3 1 1 0 0 0 1 1 1 1 0 0 0 0 1 2 5 5 3 1 0 0 1 2 6 12 14 10 4 1 0 0 0 1 2 2 1 0 0 0 0 1 5 11 13 8 3 1 0 1 4 13 28 35 23 9 3 0 0 1 1 2 3 2 1 0 0 0 2 7 15 17 11 4 1 0 1 5 18 39 47 32 12 3 1 0 0 1 2 2 1 0 0 0 0 2 5 11 13 8 3 1 0 1 4 14 29 35 24 9 3 1 0 0 1 1 1 1 0 0 0 0 1 2 5 5 4 1 1 0 1 2 6 13 15 10 4 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 2 4 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 4->6 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 1 1 3 5 6 5 3 1 0 1 1 3 6 7 5 3 1 0 0 1 3 4 5 4 3 1 0 1 3 10 20 24 18 8 3 1 1 4 11 22 28 21 10 3 1 0 3 8 17 22 17 8 3 1 1 6 22 48 61 43 18 5 1 1 7 24 55 72 53 22 6 1 1 5 18 42 56 43 19 5 1 1 8 29 67 84 59 23 6 1 2 9 33 76100 73 30 8 2 1 7 25 59 79 59 25 7 1 1 7 23 51 64 45 18 5 1 1 7 26 59 76 55 23 6 1 1 5 20 46 61 45 19 5 1 1 4 11 22 27 19 8 3 1 1 4 12 26 32 23 10 3 1 1 3 9 20 26 19 9 3 1 0 1 4 6 7 5 3 1 0 1 1 4 7 8 6 3 1 0 0 1 3 6 7 5 3 1 0 0 0 1 1 1 1 1 0 0 0 0 1 1 2 1 1 0 0 0 0 1 1 1 1 1 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 8 11 9 5 1 0 0 0 1 3 3 3 1 1 0 0 0 0 0 0 0 0 0 0 0 3 9 21 29 23 10 3 0 0 1 3 6 9 8 4 1 0 0 0 0 1 1 1 0 0 0 0 3 12 29 41 32 14 4 1 0 1 4 9 13 11 5 1 0 0 0 0 1 2 1 1 0 0 0 3 10 23 32 25 11 3 0 0 1 3 7 10 8 4 1 0 0 0 0 1 1 1 1 0 0 0 1 5 10 14 10 5 1 0 0 0 1 3 5 4 1 1 0 0 0 0 0 1 0 0 0 0 0 1 1 3 4 3 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 82.29% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 400 .401 73 -0.04 0.07 0.03 0.40 0.37 0.20 9.587 2 71 0.47 20 0.63 0.50 0.49 1.000 401 .402 55 -0.08 -0.01 0.02 0.51 0.36 0.20 6.5907 2 64 0.50 19 0.63 0.50 0.49 1.000 402 .403 59 -0.04 -0.00 0.01 0.50 0.44 0.22 11.571 3 59 0.53 17 0.63 0.50 0.49 1.000 403 .404 64 -0.10 -0.01 0.02 0.43 0.43 0.21 16.394 3 67 0.48 18 0.63 0.50 0.49 1.000 404 .405 72 -0.05 -0.01 -0.01 0.48 0.40 0.19 10.341 3 54 0.53 19 0.63 0.50 0.49 1.000 405 .406 82 -0.06 0.03 -0.02 0.42 0.38 0.22 8.7715 2 66 0.50 19 0.63 0.50 0.49 1.000 406 .407 68 0.01 -0.01 -0.02 0.46 0.42 0.26 5.1501 2 63 0.46 19 0.63 0.50 0.49 1.000 407 .408 68 -0.04 -0.03 0.02 0.46 0.31 0.20 5.6449 2 63 0.48 18 0.63 0.50 0.49 1.000 408 .409 62 -0.14 -0.01 -0.00 0.45 0.47 0.21 6.0992 2 68 0.46 19 0.63 0.50 0.49 1.000 409 .410 56 0.00 0.09 0.02 0.42 0.32 0.18 14.86 3 55 0.59 18 0.63 0.50 0.49 1.000 410 .411 64 0.00 -0.05 0.05 0.46 0.44 0.19 9.1658 3 56 0.55 18 0.63 0.50 0.49 1.000 411 .412 63 -0.12 0.11 -0.03 0.41 0.49 0.22 4.6311 2 63 0.48 19 0.64 0.50 0.49 1.000 412 .413 74 -0.10 -0.00 -0.01 0.47 0.42 0.17 5.8745 2 69 0.43 18 0.64 0.50 0.49 1.000 413 .414 75 -0.03 0.03 0.02 0.44 0.39 0.20 10.223 3 61 0.51 18 0.64 0.50 0.49 1.000 414 .415 71 -0.08 -0.04 0.04 0.50 0.42 0.22 12.259 3 58 0.50 18 0.64 0.50 0.49 1.000 415 .416 73 -0.02 0.03 -0.02 0.38 0.36 0.21 9.6751 3 62 0.50 19 0.64 0.50 0.49 1.000 416 .417 67 -0.03 -0.03 0.01 0.39 0.43 0.21 15.658 3 61 0.53 19 0.64 0.50 0.49 1.000 417 .418 59 -0.15 -0.02 0.02 0.85 0.65 0.19 13.007 3 56 0.58 18 0.64 0.50 0.49 1.000 418 .419 46 -0.07 -0.01 -0.00 0.51 0.36 0.20 6.0326 2 63 0.51 18 0.64 0.50 0.49 1.000 419 .420 72 -0.04 0.05 -0.03 0.44 0.36 0.20 5.6571 1 72 0.50 18 0.64 0.50 0.49 1.000 Background pixels updated = 81.53% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 420 .421 78 0.13 0.03 0.01 0.54 0.39 0.21 5.7117 2 64 0.44 19 0.64 0.50 0.49 1.000 421 .422 77 -0.09 0.04 -0.00 0.51 0.43 0.21 7.5878 2 61 0.46 20 0.64 0.50 0.49 1.000 422 .423 67 0.01 -0.02 0.02 0.68 0.43 0.20 9.6255 2 63 0.48 16 0.64 0.50 0.49 1.000 423 .424 55 -0.02 0.03 -0.01 0.50 0.41 0.20 5.5935 2 60 0.52 21 0.64 0.50 0.49 1.000 424 .425 72 0.03 -0.01 0.04 0.47 0.35 0.19 7.7665 2 54 0.53 18 0.64 0.50 0.49 1.000 425 .426 61 -0.10 -0.02 0.03 0.42 0.37 0.22 6.8988 2 64 0.53 18 0.64 0.50 0.49 1.000 426 .427 57 0.05 -0.08 0.02 0.43 0.44 0.24 9.7724 2 67 0.49 19 0.64 0.50 0.49 1.000 427 .428 78 -0.07 0.02 -0.05 0.48 0.42 0.18 8.4581 3 59 0.52 19 0.64 0.50 0.49 1.000 428 .429 83 -0.07 0.06 -0.04 0.63 0.45 0.22 6.0022 2 66 0.48 19 0.64 0.50 0.49 1.000 429 .430 61 -0.11 -0.05 0.00 0.48 0.41 0.19 4.2924 1 72 0.46 18 0.64 0.50 0.49 1.000 430 .431 74 0.03 0.00 -0.00 0.47 0.40 0.21 5.4679 1 76 0.44 19 0.64 0.50 0.49 1.000 431 .432 57 -0.19 -0.08 0.01 1.01 1.05 0.23 10.542 3 60 0.51 20 0.64 0.50 0.49 1.000 432 .433 60 -0.05 0.05 0.01 0.41 0.32 0.19 9.336 2 57 0.55 19 0.64 0.50 0.49 1.000 433 .434 72 -0.20 0.03 -0.04 0.52 0.41 0.20 8.3221 2 61 0.51 18 0.64 0.50 0.49 1.000 434 .435 49 -0.02 -0.01 0.02 0.45 0.44 0.19 6.3595 2 57 0.58 17 0.64 0.50 0.49 1.000 435 .436 79 -0.05 -0.01 0.02 0.46 0.43 0.21 3.1732 1 78 0.43 18 0.64 0.50 0.49 1.000 436 .437 79 -0.06 0.07 0.01 0.46 0.45 0.20 9.7368 2 67 0.50 19 0.64 0.50 0.49 1.000 437 .438 74 -0.15 -0.11 0.02 0.74 0.56 0.22 4.2248 2 62 0.48 22 0.64 0.50 0.49 1.000 438 .439 66 -0.03 -0.01 -0.01 0.49 0.33 0.20 12.627 2 64 0.50 19 0.64 0.50 0.49 1.000 439 .440 56 -0.03 0.08 0.03 0.42 0.41 0.19 8.039 3 64 0.52 20 0.64 0.50 0.49 1.000 Background pixels updated = 82.96% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 440 .441 73 -0.05 0.08 0.03 0.50 0.39 0.18 8.1228 2 58 0.54 17 0.64 0.50 0.49 1.000 441 .442 61 -0.07 0.03 -0.01 0.49 0.34 0.24 8.4691 3 67 0.49 23 0.64 0.50 0.49 1.000 442 .443 70 -0.09 -0.05 0.00 0.46 0.43 0.21 3.5485 2 69 0.44 18 0.64 0.50 0.49 1.000 443 .444 72 -0.07 -0.01 -0.02 0.47 0.36 0.18 9.6249 3 57 0.58 20 0.64 0.50 0.49 1.000 444 .445 69 -0.09 -0.03 0.01 0.43 0.45 0.21 5.9273 2 80 0.45 19 0.63 0.50 0.49 1.000 445 .446 74 -0.09 0.03 -0.01 0.54 0.44 0.21 6.6823 2 65 0.48 20 0.63 0.50 0.49 1.000 446 .447 51 0.08 -0.03 0.05 0.53 0.39 0.23 7.5075 2 73 0.48 18 0.63 0.50 0.49 1.000 447 .448 76 0.01 -0.01 0.05 0.45 0.37 0.17 10.364 2 70 0.51 19 0.63 0.50 0.49 1.000 448 .449 68 0.01 0.02 -0.03 0.42 0.37 0.19 6.1178 2 54 0.50 20 0.63 0.50 0.49 1.000 449 .450 63 -0.04 0.00 -0.01 0.59 0.40 0.23 9.5953 3 59 0.55 17 0.63 0.50 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.6934 1.3164 4.686 31.322 A B C Alpha Beta Gamma Vol 23.5288 25.9396 24.2789 90.000 105.208 90.000 14299.19 0.0068 0.0113 0.0117 0.000 0.012 0.000 16.96 Corrected for goodness of fit: 0.0091 0.0151 0.0156 0.000 0.016 0.000 22.63 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.275 152.212 67.704 Goniometer zeros (deg): 0.0000 0.2534 0.0000 -0.0547 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.167 0.893 0.055 0.289 0.449 0.140 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.14664e+003 1.89596e+003 1.33 2 0 Background pixels updated = 81.20% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 450 .451 75 -0.02 0.02 0.04 0.45 0.38 0.22 6.641 2 56 0.53 19 0.63 0.50 0.49 1.000 451 .452 63 -0.17 0.00 0.01 0.52 0.41 0.23 5.1516 2 71 0.50 18 0.63 0.50 0.49 1.000 452 .453 75 0.02 0.01 -0.02 0.53 0.42 0.21 7.8449 2 65 0.49 17 0.63 0.50 0.49 1.000 453 .454 73 -0.03 -0.03 0.03 0.42 0.42 0.21 7.764 2 59 0.48 19 0.63 0.50 0.49 1.000 454 .455 59 0.03 0.07 -0.01 0.43 0.49 0.21 9.9591 3 63 0.51 22 0.63 0.50 0.49 1.000 455 .456 64 0.03 -0.01 -0.05 0.40 0.39 0.22 5.6527 2 67 0.47 18 0.63 0.50 0.49 1.000 456 .457 64 -0.05 -0.02 0.00 0.55 0.40 0.24 5.1706 2 66 0.49 18 0.63 0.50 0.49 1.000 457 .458 73 -0.21 -0.06 0.01 0.66 0.42 0.27 5.6 2 71 0.47 19 0.63 0.50 0.49 1.000 458 .459 66 0.05 -0.11 0.05 0.43 0.43 0.21 5.408 2 76 0.48 19 0.63 0.50 0.49 1.000 459 .460 72 -0.11 0.03 -0.03 0.47 0.31 0.22 9.478 3 58 0.51 20 0.63 0.50 0.49 1.000 Background pixels updated = 82.62% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 460 .461 64 -0.10 -0.04 -0.04 0.51 0.36 0.20 5.6428 2 63 0.48 18 0.63 0.50 0.49 1.000 461 .462 55 -0.07 0.06 -0.05 0.53 0.42 0.21 4.7458 1 65 0.47 18 0.63 0.50 0.49 1.000 462 .463 71 -0.07 -0.06 -0.04 0.44 0.39 0.23 7.1072 2 68 0.50 20 0.63 0.50 0.49 1.000 463 .464 72 -0.10 -0.04 -0.00 0.44 0.37 0.20 5.8897 2 61 0.47 17 0.63 0.50 0.49 1.000 464 .465 58 -0.08 0.01 0.05 0.57 0.41 0.21 6.9111 2 64 0.51 18 0.63 0.50 0.49 1.000 465 .466 69 -0.02 0.07 -0.00 0.43 0.34 0.20 26.096 3 67 0.47 19 0.63 0.50 0.49 1.000 466 .467 66 -0.08 -0.03 0.04 0.51 0.33 0.20 9.7862 2 71 0.50 18 0.63 0.50 0.49 1.000 467 .468 67 -0.02 -0.05 -0.02 0.38 0.38 0.19 13.818 3 63 0.52 18 0.63 0.50 0.49 1.000 468 .469 84 -0.04 0.00 -0.00 0.39 0.41 0.21 7.8851 3 55 0.54 20 0.63 0.50 0.49 1.000 469 .470 67 -0.14 0.02 -0.03 0.49 0.38 0.21 6.3923 2 73 0.45 19 0.63 0.50 0.49 1.000 470 .471 68 -0.11 -0.01 -0.04 0.50 0.39 0.19 5.3609 2 63 0.53 20 0.63 0.50 0.49 1.000 471 .472 61 -0.09 0.07 0.03 0.39 0.36 0.19 8.2344 2 59 0.49 20 0.63 0.50 0.49 1.000 472 .473 67 -0.09 -0.00 -0.02 0.48 0.42 0.21 7.5279 2 67 0.47 17 0.63 0.50 0.49 1.000 473 .474 70 -0.11 -0.04 -0.02 0.47 0.36 0.22 5.9105 2 71 0.43 18 0.63 0.50 0.49 1.000 474 .475 71 -0.07 -0.01 -0.04 0.45 0.41 0.21 4.7723 2 70 0.47 20 0.63 0.50 0.49 1.000 475 .476 64 -0.02 0.02 -0.02 0.48 0.38 0.23 6.0364 2 66 0.50 18 0.63 0.50 0.49 1.000 476 .477 55 -0.06 -0.01 -0.00 0.45 0.37 0.17 7.5934 2 71 0.49 18 0.63 0.50 0.49 1.000 477 .478 71 -0.02 0.00 -0.00 0.44 0.38 0.18 7.7447 2 58 0.53 19 0.63 0.50 0.49 1.000 478 .479 74 -0.02 -0.06 0.03 0.45 0.42 0.22 6.5726 2 69 0.49 18 0.63 0.50 0.49 1.000 479 .480 66 0.02 -0.07 0.07 0.44 0.37 0.19 15.935 3 53 0.56 18 0.63 0.50 0.49 1.000 Background pixels updated = 82.35% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 480 .481 46 -0.10 0.07 -0.00 0.58 0.46 0.19 3.6758 1 70 0.39 17 0.63 0.50 0.49 1.000 481 .482 81 0.01 -0.03 0.00 0.49 0.38 0.19 4.4072 1 75 0.42 18 0.63 0.50 0.49 1.000 482 .483 62 -0.10 0.02 -0.02 0.47 0.36 0.24 5.7578 2 66 0.50 19 0.63 0.50 0.49 1.000 483 .484 77 -0.07 0.08 -0.03 0.54 0.37 0.21 6.6275 2 73 0.53 19 0.63 0.50 0.49 1.000 484 .485 77 -0.13 -0.01 0.02 0.46 0.45 0.22 10.201 3 60 0.52 21 0.63 0.50 0.49 1.000 485 .486 70 -0.09 0.01 0.04 0.56 0.37 0.19 5.7299 2 61 0.51 19 0.63 0.50 0.49 1.000 486 .487 75 -0.10 0.03 -0.01 0.52 0.36 0.20 5.9256 2 60 0.53 19 0.63 0.50 0.49 1.000 487 .488 68 -0.01 -0.00 -0.03 0.54 0.44 0.24 3.9764 1 78 0.42 18 0.63 0.50 0.49 1.000 488 .489 66 -0.13 0.02 -0.05 0.45 0.40 0.22 9.0771 2 65 0.54 20 0.63 0.50 0.49 1.000 489 .490 63 -0.09 -0.02 -0.05 0.55 0.36 0.22 6.9928 2 65 0.51 19 0.63 0.50 0.49 1.000 490 .491 78 -0.02 0.04 0.04 0.67 0.38 0.22 11.595 3 67 0.52 18 0.63 0.50 0.49 1.000 491 .492 50 -0.17 -0.00 -0.03 0.48 0.30 0.23 6.4202 2 64 0.47 19 0.63 0.50 0.49 1.000 492 .493 72 -0.02 -0.12 0.03 0.50 0.40 0.16 5.8356 2 71 0.47 17 0.63 0.50 0.49 1.000 493 .494 63 -0.03 -0.03 0.00 0.43 0.43 0.24 8.3709 2 70 0.53 19 0.63 0.50 0.49 1.000 494 .495 63 -0.05 -0.02 -0.01 0.65 0.35 0.21 5.826 2 70 0.48 18 0.63 0.50 0.49 1.000 495 .496 64 -0.08 -0.10 0.03 0.58 0.44 0.20 6.5806 2 73 0.51 18 0.63 0.50 0.49 1.000 496 .497 63 -0.04 0.04 0.02 0.50 0.37 0.20 9.1075 2 63 0.52 19 0.63 0.50 0.49 1.000 497 .498 69 -0.04 -0.08 0.00 0.54 0.39 0.23 9.8122 2 67 0.48 18 0.63 0.50 0.49 1.000 498 .499 70 -0.13 -0.03 0.01 0.46 0.42 0.25 36.026 5 67 0.53 19 0.63 0.50 0.49 1.000 499 .500 74 -0.06 -0.00 0.02 0.49 0.34 0.20 6.6629 2 68 0.43 19 0.63 0.50 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.6913 1.4607 4.687 28.160 A B C Alpha Beta Gamma Vol 23.5243 25.9366 24.2766 90.000 105.257 90.000 14290.11 0.0074 0.0120 0.0118 0.000 0.011 0.000 17.67 Corrected for goodness of fit: 0.0085 0.0137 0.0136 0.000 0.013 0.000 20.26 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.282 152.205 67.647 Goniometer zeros (deg): 0.0000 0.2434 0.0000 0.0190 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.150 0.641 0.055 0.236 0.496 0.171 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.11943e+003 1.39980e+003 1.15 3 0 BG snapshot written to C:\frames\klat083\work\bgsnap03.004 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999836; Maximum = 0.0235945 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 2 3 3 3 1 1 0 0 0 0 1 1 0 0 0 0 0 1 2 4 5 3 1 1 0 1 2 6 11 14 10 4 1 0 0 0 1 2 2 1 0 0 0 0 1 5 10 12 8 3 1 0 1 3 12 26 33 23 9 3 0 0 0 1 2 3 1 1 0 0 0 1 6 13 16 10 4 1 0 1 4 15 35 44 31 12 3 1 0 0 1 2 2 1 0 0 0 0 1 5 10 11 8 3 1 0 1 4 12 26 33 23 9 3 1 0 0 0 1 1 0 0 0 0 0 1 2 4 5 3 1 1 0 1 2 6 11 13 9 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 !Averaged profile: Section 4->6 0 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 1 1 3 5 6 5 3 1 0 0 1 3 6 7 6 3 1 0 0 1 3 4 6 5 3 1 0 1 3 9 20 25 18 8 3 1 1 3 11 23 30 22 10 3 1 0 3 8 18 23 18 9 3 1 1 6 20 47 61 44 18 5 1 1 6 23 55 74 55 23 6 1 1 5 18 43 59 45 20 5 1 1 7 26 62 82 59 24 6 1 2 8 30 74100 74 30 8 2 1 6 23 59 82 62 26 7 1 1 6 20 46 60 43 18 5 1 1 6 23 55 74 55 23 6 1 1 5 18 44 61 47 19 5 1 1 3 9 20 25 18 8 3 1 1 4 11 23 30 22 10 3 1 1 3 8 19 25 19 8 3 1 0 1 3 5 6 5 2 1 0 1 1 4 6 8 6 3 1 0 0 1 3 5 6 5 2 1 0 0 0 1 1 1 1 0 0 0 0 0 1 1 2 1 1 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 2 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 9 12 10 5 1 0 0 0 1 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 2 9 22 31 25 11 3 0 0 0 3 7 10 8 4 1 0 0 0 0 1 1 1 0 0 0 0 3 12 30 44 34 15 4 1 0 1 4 10 15 12 5 1 0 0 0 0 1 2 2 1 0 0 0 2 9 23 33 26 11 3 0 0 1 3 8 12 9 4 1 0 0 0 0 1 2 1 1 0 0 0 1 4 10 14 11 5 1 0 0 0 1 4 5 4 1 1 0 0 0 0 0 1 1 0 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 84.41% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 500 .501 72 -0.17 0.01 -0.03 0.94 0.58 0.21 6.5559 2 68 0.48 18 0.63 0.50 0.49 1.000 501 .502 62 -0.05 0.05 -0.01 0.51 0.36 0.23 5.9217 2 73 0.49 21 0.63 0.50 0.49 1.000 502 .503 82 -0.17 0.06 -0.02 0.48 0.48 0.24 5.61 2 65 0.47 18 0.63 0.50 0.49 1.000 503 .504 50 -0.17 -0.03 0.00 0.43 0.39 0.17 5.7283 2 72 0.46 19 0.63 0.50 0.49 1.000 504 .505 63 -0.07 -0.02 0.02 0.49 0.35 0.20 9.3029 2 59 0.57 19 0.63 0.50 0.49 1.000 505 .506 69 -0.11 -0.04 -0.02 0.48 0.40 0.19 4.5291 2 70 0.44 19 0.63 0.50 0.49 1.000 506 .507 67 -0.15 0.03 0.03 0.43 0.34 0.22 8.8965 2 61 0.52 19 0.63 0.50 0.49 1.000 507 .508 62 -0.08 0.08 -0.01 0.44 0.36 0.20 7.8884 2 63 0.51 18 0.63 0.50 0.49 1.000 508 .509 73 -0.09 -0.01 -0.01 0.48 0.41 0.25 6.2945 2 62 0.52 20 0.63 0.49 0.49 1.000 509 .510 61 -0.05 0.03 0.02 0.57 0.36 0.23 14.556 3 69 0.51 19 0.63 0.49 0.49 1.000 510 .511 77 -0.12 -0.02 0.02 0.55 0.37 0.25 6.6087 2 65 0.48 20 0.63 0.49 0.49 1.000 511 .512 67 0.05 0.03 0.02 0.46 0.35 0.19 7.3323 2 64 0.54 20 0.63 0.49 0.49 1.000 512 .513 60 0.03 -0.05 0.01 0.49 0.44 0.19 6.1952 2 67 0.48 18 0.63 0.49 0.49 1.000 513 .514 70 -0.03 0.00 0.03 0.45 0.47 0.24 10.739 2 73 0.48 21 0.63 0.49 0.49 1.000 514 .515 67 0.02 -0.01 0.08 0.48 0.35 0.22 6.2894 2 69 0.50 19 0.63 0.49 0.49 1.000 515 .516 63 -0.15 0.11 -0.02 0.54 0.47 0.20 6.1622 2 65 0.47 19 0.63 0.49 0.49 1.000 516 .517 80 -0.06 -0.07 0.03 0.44 0.44 0.22 15.766 3 58 0.51 19 0.63 0.49 0.49 1.000 517 .518 77 -0.10 0.00 -0.02 0.53 0.42 0.20 7.8539 2 60 0.50 18 0.62 0.49 0.49 1.000 518 .519 63 0.04 0.02 0.02 0.42 0.42 0.20 5.0189 2 71 0.47 19 0.62 0.49 0.49 1.000 519 .520 53 -0.05 0.05 -0.04 0.43 0.40 0.22 5.6102 2 74 0.48 18 0.62 0.50 0.49 1.000 Background pixels updated = 82.86% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 520 .521 68 0.01 0.01 0.01 0.51 0.40 0.21 10.249 3 60 0.49 18 0.62 0.50 0.49 1.000 521 .522 76 0.07 -0.04 0.03 0.47 0.32 0.18 9.2976 2 64 0.51 18 0.62 0.50 0.49 1.000 522 .523 56 -0.05 -0.04 0.00 0.59 0.47 0.21 7.0165 2 59 0.48 19 0.62 0.50 0.49 1.000 523 .524 65 -0.09 -0.00 -0.01 0.41 0.39 0.20 12.43 3 63 0.49 18 0.62 0.50 0.49 1.000 524 .525 78 -0.04 -0.07 0.03 0.55 0.40 0.20 6.7799 2 67 0.50 18 0.62 0.50 0.49 1.000 525 .526 78 -0.07 -0.03 -0.02 0.55 0.50 0.22 5.2303 2 55 0.51 18 0.62 0.50 0.49 1.000 526 .527 59 -0.18 -0.04 0.03 0.51 0.40 0.23 8.3915 2 61 0.55 20 0.63 0.49 0.49 1.000 527 .528 75 -0.11 0.05 -0.03 0.53 0.41 0.21 3.4401 1 71 0.47 18 0.63 0.49 0.49 1.000 528 .529 67 -0.20 -0.08 0.04 0.98 0.94 0.23 5.0747 1 69 0.47 20 0.63 0.49 0.49 1.000 529 .530 55 -0.10 -0.06 0.06 0.46 0.44 0.22 6.3668 1 75 0.48 19 0.63 0.49 0.49 1.000 530 .531 70 -0.02 -0.01 0.01 0.50 0.39 0.19 5.1476 2 70 0.47 17 0.63 0.49 0.49 1.000 531 .532 60 -0.10 -0.00 -0.06 0.51 0.37 0.22 8.7533 2 60 0.52 18 0.63 0.49 0.49 1.000 532 .533 87 -0.18 -0.04 0.00 0.63 0.62 0.20 5.9366 2 68 0.48 19 0.63 0.50 0.49 1.000 533 .534 60 -0.01 0.07 -0.03 0.39 0.44 0.23 4.7282 2 63 0.49 20 0.63 0.50 0.49 1.000 534 .535 72 -0.15 -0.04 0.00 0.53 0.45 0.22 5.111 2 75 0.48 18 0.63 0.50 0.49 1.000 535 .536 64 -0.04 0.01 0.02 0.43 0.41 0.20 6.5083 2 69 0.45 18 0.63 0.50 0.49 1.000 536 .537 68 -0.19 -0.03 -0.04 0.42 0.37 0.19 14.852 3 56 0.57 19 0.63 0.50 0.49 1.000 537 .538 57 -0.01 0.01 -0.01 0.50 0.44 0.21 4.002 1 74 0.44 17 0.63 0.50 0.49 1.000 538 .539 56 -0.09 0.00 0.00 0.54 0.44 0.19 5.4742 2 64 0.49 18 0.63 0.50 0.49 1.000 539 .540 75 -0.03 0.03 -0.03 0.47 0.41 0.23 9.6949 3 64 0.50 20 0.63 0.50 0.49 1.000 Background pixels updated = 80.76% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 540 .541 74 -0.10 -0.07 0.00 0.46 0.37 0.20 10.332 3 58 0.53 20 0.63 0.50 0.49 1.000 541 .542 74 0.05 0.00 -0.00 0.47 0.40 0.17 6.7976 2 53 0.52 19 0.63 0.50 0.49 1.000 542 .543 70 -0.18 0.03 0.03 0.64 0.42 0.23 26.228 4 49 0.52 19 0.63 0.50 0.49 1.000 543 .544 56 -0.03 -0.09 0.02 0.50 0.42 0.19 8.2139 2 59 0.50 18 0.63 0.50 0.49 1.000 544 .545 67 -0.07 0.01 0.01 0.54 0.36 0.20 5.7018 2 75 0.50 18 0.63 0.50 0.49 1.000 545 .546 56 0.03 -0.01 0.03 0.53 0.36 0.22 9.9124 3 50 0.57 19 0.63 0.50 0.49 1.000 546 .547 72 -0.15 0.08 -0.05 0.62 0.50 0.22 7.4393 2 71 0.53 20 0.63 0.50 0.49 1.000 547 .548 76 -0.12 0.00 -0.02 0.66 0.39 0.23 9.8503 3 57 0.53 21 0.63 0.50 0.49 1.000 548 .549 74 0.06 0.02 0.03 0.48 0.37 0.20 9.6519 2 70 0.53 19 0.63 0.50 0.49 1.000 549 .550 68 -0.01 -0.07 0.02 0.44 0.34 0.23 4.8605 1 69 0.45 19 0.63 0.50 0.49 1.000 Orientation least squares, component 1 (360 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1 360 0 360 8.6902 1.3388 4.687 30.785 A B C Alpha Beta Gamma Vol 23.5229 25.9152 24.2923 90.000 105.298 90.000 14283.87 0.0071 0.0120 0.0111 0.000 0.010 0.000 16.99 Corrected for goodness of fit: 0.0089 0.0151 0.0139 0.000 0.013 0.000 21.37 Crystal system constraint: 3(Monoclinic B-uniq) Parameter constraint mask: 512 Eulerian angles: -49.276 152.171 67.613 Goniometer zeros (deg): 0.0000 0.2214 0.0000 0.1101 Crystal translations (pixels): 0.0000 0.0000 0.0000 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.116 0.452 0.056 0.163 0.540 0.176 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.57651e+003 1.68507e+003 1.26 3 0 Background pixels updated = 82.70% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 550 .551 62 -0.06 -0.02 0.00 0.54 0.42 0.21 5.0125 2 68 0.46 17 0.63 0.50 0.49 1.000 551 .552 60 0.04 -0.00 0.00 0.51 0.46 0.21 10.153 2 72 0.44 17 0.63 0.50 0.49 1.000 552 .553 52 -0.07 -0.04 0.05 0.40 0.38 0.21 8.0424 2 62 0.52 19 0.63 0.50 0.49 1.000 553 .554 71 -0.01 0.09 0.01 0.44 0.44 0.23 13.907 3 61 0.49 19 0.63 0.50 0.49 1.000 554 .555 80 -0.05 0.02 -0.01 0.52 0.40 0.23 6.8275 2 59 0.51 19 0.63 0.50 0.49 1.000 555 .556 76 0.01 -0.04 -0.01 0.50 0.41 0.20 5.5988 2 64 0.48 20 0.63 0.50 0.49 1.000 556 .557 69 0.06 -0.04 -0.02 0.43 0.32 0.21 6.2617 2 65 0.51 21 0.63 0.50 0.49 1.000 557 .558 52 -0.10 -0.08 -0.01 0.56 0.36 0.16 5.144 2 65 0.45 17 0.63 0.50 0.49 1.000 558 .559 61 -0.08 -0.02 -0.02 0.73 0.47 0.23 12.619 3 67 0.54 17 0.63 0.50 0.49 1.000 559 .560 61 -0.13 0.05 -0.07 0.54 0.41 0.21 8.461 3 62 0.51 20 0.63 0.50 0.49 1.000 Background pixels updated = 80.86% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 560 .561 74 -0.08 -0.09 -0.02 0.55 0.41 0.23 6.124 1 72 0.49 18 0.63 0.50 0.49 1.000 561 .562 76 -0.22 0.07 0.01 0.58 0.42 0.22 5.8143 2 71 0.47 19 0.63 0.50 0.49 1.000 562 .563 79 -0.15 0.05 0.05 0.69 0.56 0.22 7.006 2 63 0.50 19 0.63 0.50 0.49 1.000 563 .564 60 -0.20 0.05 0.03 0.75 0.43 0.21 9.0093 2 65 0.50 18 0.63 0.50 0.49 1.000 564 .565 67 -0.19 0.01 -0.04 0.59 0.44 0.21 7.3592 2 66 0.50 18 0.63 0.50 0.49 1.000 565 .566 48 -0.11 -0.09 0.01 0.62 0.40 0.22 26.774 3 65 0.54 18 0.63 0.50 0.49 1.000 566 .567 73 -0.07 0.06 0.04 0.63 0.39 0.21 6.4238 2 49 0.55 18 0.63 0.50 0.49 1.000 567 .568 72 -0.03 -0.00 0.02 0.44 0.38 0.19 7.5658 2 51 0.50 19 0.63 0.50 0.49 1.000 568 .569 88 -0.06 0.02 -0.00 0.50 0.52 0.22 7.0825 2 66 0.51 20 0.63 0.50 0.49 1.000 569 .570 59 -0.03 0.01 0.03 0.46 0.40 0.18 9.8123 2 66 0.50 17 0.63 0.50 0.49 1.000 570 .571 67 -0.15 0.01 -0.02 0.51 0.49 0.20 4.2001 1 76 0.45 18 0.63 0.50 0.49 1.000 571 .572 48 -0.26 0.13 -0.07 0.97 0.73 0.24 7.7358 2 63 0.52 18 0.63 0.50 0.49 1.000 572 .573 72 -0.14 0.07 0.03 0.49 0.45 0.21 5.8092 2 67 0.48 19 0.63 0.50 0.49 1.000 573 .574 75 -0.09 0.03 0.00 0.48 0.42 0.21 6.1459 2 61 0.48 18 0.63 0.50 0.49 1.000 574 .575 81 -0.11 -0.06 -0.01 0.50 0.41 0.20 6.1306 2 69 0.45 20 0.63 0.50 0.49 1.000 575 .576 62 -0.21 -0.03 0.03 0.83 0.56 0.20 4.9739 1 66 0.51 19 0.63 0.50 0.49 1.000 576 .577 63 -0.20 0.01 -0.03 0.71 0.37 0.20 5.1902 2 63 0.51 19 0.63 0.50 0.49 1.000 577 .578 55 -0.01 -0.06 -0.02 0.51 0.37 0.21 8.9329 3 60 0.53 19 0.63 0.50 0.49 1.000 578 .579 78 -0.03 0.03 -0.02 0.57 0.48 0.21 7.5221 2 55 0.55 18 0.63 0.50 0.49 1.000 579 .580 78 -0.12 -0.05 -0.03 0.46 0.47 0.20 7.8556 2 54 0.51 19 0.63 0.50 0.49 1.000 Background pixels updated = 84.09% klat083 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 580 .581 78 -0.09 -0.07 0.01 0.54 0.58 0.21 6.9515 2 55 0.49 19 0.63 0.50 0.49 1.000 581 .582 57 -0.09 -0.02 -0.02 0.41 0.39 0.21 10.669 3 67 0.54 18 0.63 0.50 0.49 1.000 582 .583 62 -0.08 0.08 -0.02 0.45 0.43 0.20 15.127 3 68 0.49 19 0.63 0.50 0.49 1.000 583 .584 62 -0.13 0.03 -0.03 0.48 0.36 0.23 4.8119 2 66 0.50 19 0.63 0.50 0.49 1.000 584 .585 77 -0.19 0.03 -0.02 0.88 0.50 0.22 5.5364 2 71 0.46 19 0.63 0.50 0.49 1.000 585 .586 79 -0.09 -0.02 -0.01 0.45 0.42 0.21 10.195 3 52 0.55 20 0.63 0.50 0.49 1.000 586 .587 62 -0.05 0.10 0.00 0.49 0.47 0.21 5.5578 2 73 0.49 17 0.63 0.50 0.49 1.000 587 .588 57 -0.13 0.03 -0.02 0.40 0.34 0.19 4.6646 1 79 0.43 18 0.63 0.50 0.49 1.000 588 .589 64 -0.20 0.04 0.01 0.61 0.53 0.21 6.9879 2 72 0.46 20 0.63 0.50 0.49 1.000 589 .590 66 -0.11 -0.01 -0.02 0.50 0.34 0.20 8.4661 2 52 0.51 18 0.63 0.50 0.49 1.000 590 .591 80 0.05 -0.14 -0.00 0.87 0.97 0.22 5.7071 1 75 0.42 17 0.63 0.50 0.49 1.000 591 .592 68 -0.16 0.00 -0.03 0.57 0.40 0.21 7.5675 2 71 0.43 18 0.63 0.50 0.49 1.000 592 .593 60 -0.13 -0.02 -0.01 0.46 0.41 0.20 6.0801 2 63 0.50 18 0.63 0.50 0.49 1.000 593 .594 58 -0.04 -0.04 -0.01 0.51 0.39 0.24 16.984 3 67 0.49 18 0.63 0.50 0.49 1.000 594 .595 75 -0.18 0.01 -0.06 0.60 0.45 0.22 11.961 2 67 0.49 19 0.63 0.50 0.49 1.000 595 .596 69 -0.03 0.04 -0.03 0.40 0.38 0.21 6.9816 2 67 0.51 19 0.63 0.50 0.49 1.000 596 .597 66 0.03 -0.00 -0.01 0.49 0.42 0.21 6.9168 2 76 0.39 18 0.63 0.50 0.49 1.000 597 .598 67 -0.11 -0.01 -0.01 0.51 0.39 0.22 13.204 3 67 0.54 18 0.63 0.50 0.49 1.000 598 .599 4 -0.07 0.18 -0.10 0.57 0.52 0.11 -0.067 0 100 0.15 13 0.63 0.50 0.49 1.000 599 .600 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.63 0.50 0.49 1.000 Requested number of frames processed: C:\frames\klat083\klat0833.600 : Profile average over all regions Fractional threshold = 0.05 Blend = F Averaged profile Sum = 0.999905; Maximum = 0.0230245 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 2 4 4 3 1 0 0 0 0 0 1 1 1 0 0 0 0 1 2 5 5 4 1 0 0 1 2 6 12 15 10 5 1 0 0 0 1 2 2 1 0 0 0 0 1 5 10 12 8 3 1 0 1 4 12 27 34 24 10 3 0 0 0 1 2 3 1 1 0 0 0 1 6 12 15 10 4 1 0 1 4 15 34 44 32 13 3 1 0 0 1 1 2 1 0 0 0 0 1 4 9 11 8 3 1 0 1 3 11 25 32 24 10 3 1 0 0 0 1 1 1 0 0 0 0 1 2 4 5 3 1 1 0 0 1 5 10 13 10 5 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 !Averaged profile: Section 4->6 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 0 0 1 1 3 6 7 5 3 1 0 1 1 4 7 8 6 3 1 0 0 1 3 5 6 5 3 1 0 1 3 10 21 26 20 9 3 0 1 4 11 24 32 24 11 4 1 1 3 9 19 25 20 9 3 1 1 6 21 47 62 46 19 5 1 1 6 24 56 75 58 25 7 1 1 5 18 43 61 48 21 6 1 1 7 26 61 82 61 26 7 1 1 8 30 72100 77 33 8 2 1 6 23 57 82 65 28 7 1 1 5 19 44 60 45 19 5 1 1 6 22 53 74 57 25 7 1 1 5 17 43 61 49 22 6 1 1 3 9 19 25 19 9 3 1 1 3 10 22 30 24 11 4 1 1 3 8 18 25 20 10 3 1 0 1 3 5 6 5 3 1 0 0 1 3 6 8 6 3 1 0 0 1 3 5 6 5 3 1 0 0 0 1 1 1 1 0 0 0 0 0 1 1 2 1 1 0 0 0 0 1 1 1 1 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 3 3 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 9 13 10 5 1 0 0 0 1 3 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 2 9 22 32 26 12 3 1 0 1 3 7 10 9 4 1 0 0 0 0 1 1 1 1 0 0 0 3 12 30 44 36 16 4 1 0 1 4 10 15 13 6 1 0 0 0 0 1 3 2 1 0 0 0 2 9 22 33 28 13 4 1 0 1 3 8 12 10 5 1 0 0 0 0 1 2 2 1 0 0 0 1 4 10 14 12 6 2 1 0 0 1 3 5 4 2 1 0 0 0 0 0 1 1 0 0 0 0 1 1 3 4 3 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Overall Integration Statistics Total spots predicted: 46581 # Outside active pixel mask or within 5 pixels of frame edge: 5602 # Outside frame limits: 273 # Outside resolution limit: 0 # with absolute HKL > 511: 0 # Below worst I/sigma threshold: 576 # 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(klat0833.001) Maximum pixel ceiling(frame): 1677696(klat0833.001) # Exceeding frame queue size: 21 # with too many components: 0 # Left in Write-Behind Cache: 0 # Good spots written: 40109 # HKLs (components) written: 40109 Twin overlaps written: 0 Twin partial overlaps written: 0 Number excl. partial overlaps (these are the spots used in the stats below): 40109 # 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: 8.98 Average I/sigma: 3.167 % over "strong" threshold: 3.56 % less than 2 sigma: 62.48 % which spanned more than 1 frame: 75.80 Average X,Y,Z positional errors: -0.07 0.00 0.00 RMS X,Y,Z positional errors: 0.55 0.44 0.21 % X,Y,Z more than 0.5 pixel: 26.92 20.15 1.06 % X,Y,Z more than 1 pixel: 4.89 2.15 0.01 Avg % profile volume populated: 100.00 Avg % profile volume integrated: 32.31 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: 4.11 Max profile % on Y boundaries: 3.64 Max profile % on Z boundaries: 8.06 Number of filled spots: 0 Average fraction filled: 0.0000 Average spot shape correlation: 0.310 RMS spot shape correlation: 0.498 Profile Shape Correlation I/sigma from to Correl +/- # 0.00 1.00 0.24 0.241 15073 1.00 2.00 0.38 0.254 9984 2.00 4.00 0.58 0.277 9877 4.00 8.00 0.85 0.206 3055 8.00 16.00 0.97 0.062 1527 16.00 32.00 0.99 0.011 456 32.00 64.00 0.99 0.008 115 64.00 128.00 0.99 0.016 22 128.00 256.00 0.00 0.000 0 Total integration time (sec): 114.062 Total time in cell LS (sec): 3.949 Per-frame integration time (sec): 0.182 Integration completed normally ======================== 04/06/05 10:43:03 Applying profile correlation filter from C:\frames\klat083\work\unsorted.raw to C:\frames\klat083\work\corrfilt.raw Scale of 1.283 will be applied to LS-fit intensities Number of reflections read = 40109 # Rejected due to poor spot shape; # written: 18 40091 Number of LS-fit intensities scaled: 38023 Sorting Reflection File ============================== 04/06/05 10:43:05 klat083 Sorting input files: C:\frames\klat083\work\corrfilt.raw Sorting to output file C:\frames\klat083\work\klat0833.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 40091 reflections read from C:\frames\klat083\work\corrfilt.raw 40091 reflections written to C:\frames\klat083\work\klat0833.raw Computing Reflection File Statistics ========== 04/06/05 10:43:15 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\klat0833.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\klat0833.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of spots read from file = 40091 Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 146 1 132 106 13.7 70.333 38.73 1.88 0.067 0.035 1.7 0.000 0.276 0.00 .06 .02 .04 .34 .21 .33 32.000 495 17 427 391 16.0 63.290 25.24 2.24 0.067 -0.012 1.3 0.000 0.139 0.00 .06 .01 .02 .27 .29 .25 64.000 830 32 704 720 18.1 63.455 19.04 2.47 0.064 -0.002 0.9 0.000 0.075 0.00 .05 .02 .03 .28 .26 .20 96.000 1218 46 1021 1112 24.7 31.609 9.28 2.39 0.080 -0.010 0.7 0.000 0.157 0.00 .04 .00 .02 .31 .27 .18 128.000 1628 49 1354 1503 28.7 24.577 6.67 2.24 0.089 0.001 0.6 0.000 0.122 0.00 .01 .01-.00 .33 .32 .18 160.000 2028 59 1677 1868 37.0 20.291 5.08 2.17 0.108 0.006 0.5 0.000 0.207 0.00-.01 .02-.00 .35 .34 .18 192.000 2472 75 2038 2249 47.1 13.548 3.32 2.12 0.132 0.008 0.5 0.000 0.264 0.00-.01 .02-.00 .39 .37 .19 224.000 2879 107 2359 2584 57.7 10.251 2.39 2.10 0.170 0.015 0.4 0.000 0.303 0.00-.02-.01-.01 .42 .40 .18 256.000 3238 147 2642 2888 69.3 7.124 1.70 2.04 0.236 0.004 0.4 0.000 0.423 0.00-.09 .01-.00 .45 .42 .20 288.000 3550 195 2886 3097 70.9 6.439 1.59 1.90 0.264 -0.006 0.5 0.000 0.400 0.00-.07 .00-.01 .45 .41 .20 320.000 3786 239 3057 3262 73.2 5.468 1.49 1.75 0.321 -0.003 0.5 0.000 0.612 0.00-.02 .00-.00 .46 .41 .21 352.000 3980 288 3191 3381 71.4 4.803 1.45 1.58 0.378 0.000 0.6 0.000 0.703 0.00-.04-.00-.00 .47 .42 .21 384.000 4053 322 3228 3352 70.9 4.322 1.39 1.38 0.446 -0.012 0.7 0.000 0.838 0.00-.03 .01-.00 .49 .43 .22 416.000 4031 346 3200 3264 72.4 3.743 1.24 1.18 0.522 -0.024 0.8 0.000 1.062 0.00-.04 .02-.01 .51 .43 .22 448.000 3989 367 3156 2966 71.2 3.600 1.15 0.93 0.517 0.024 0.8 0.000 1.074 0.00-.12-.02-.01 .63 .51 .22 480.000 1768 146 1507 1055 82.6 0.579 0.18 0.60 0.590 -0.123 0.9 0.000 1.177 0.00-.84-.03-.03 1.5 .83 .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 1158 47 1137 1048 49.5 5.098 2.11 1.03 0.337 -0.062 1.0 0.000 0.692 0.00-.16 .29-.02 .76 .77 .22 32.000 2169 100 2127 1949 52.8 6.237 2.23 1.28 0.298 0.021 0.8 0.000 0.945 0.00-.10 .05-.00 .59 .44 .24 64.000 2403 105 2364 2241 57.4 7.271 2.38 1.44 0.251 0.030 0.7 0.000 0.738 0.00-.09 .03-.02 .55 .41 .25 96.000 2569 100 2525 2441 61.7 7.839 2.35 1.56 0.232 0.028 0.6 0.000 0.886 0.00-.07 .00-.00 .55 .41 .23 128.000 2765 109 2713 2663 65.9 8.752 2.46 1.69 0.224 0.016 0.6 0.000 0.733 0.00-.06 .00-.01 .53 .38 .21 160.000 2902 120 2754 2821 64.4 11.283 3.01 1.78 0.175 0.005 0.6 0.000 0.841 0.00-.05 .02-.00 .51 .38 .19 192.000 2995 137 2681 2926 64.2 12.108 3.17 1.85 0.168 0.000 0.6 0.000 0.806 0.00-.04 .01-.00 .49 .37 .17 224.000 3044 143 2683 2966 65.2 15.128 3.88 1.89 0.156 -0.001 0.6 0.000 0.588 0.00-.03 .02-.01 .50 .39 .17 256.000 3033 157 2961 2947 70.9 13.579 3.29 2.00 0.159 -0.014 0.5 0.000 0.673 0.00-.04-.01 .00 .49 .39 .16 288.000 3001 180 2930 2890 69.4 13.445 3.26 1.97 0.167 -0.006 0.5 0.000 0.660 0.00-.05-.01-.00 .49 .38 .16 320.000 2915 218 2824 2724 69.7 12.615 3.17 1.88 0.187 -0.018 0.5 0.000 0.393 0.00-.08-.01-.00 .49 .37 .18 352.000 2775 249 2678 2316 67.5 10.077 2.64 1.76 0.201 -0.014 0.5 0.000 0.472 0.00-.06-.00-.01 .50 .38 .21 384.000 2602 288 2503 1811 61.5 9.410 2.64 1.62 0.190 0.006 0.6 0.000 0.418 0.00-.10-.00-.01 .50 .39 .23 416.000 2439 292 2341 1231 56.8 8.282 2.48 1.49 0.200 0.017 0.6 0.000 0.416 0.00-.09-.02-.00 .54 .42 .25 448.000 2196 165 2118 626 50.7 7.501 2.45 1.35 0.215 -0.003 0.7 0.000 0.404 0.00-.13-.04 .00 .65 .48 .24 480.000 1125 26 1099 198 48.2 6.165 2.31 1.10 0.267 -0.016 0.9 0.000 0.479 0.00-.22-.29-.01 .93 .95 .23 512.000 Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 654 15 569 640 70.2 9.567 1.93 2.36 0.170 0.000 0.3 0.000 0.435 0.00-.06 .00 .00 .50 .41 .15 30.000 1850 45 1516 1800 71.2 9.600 1.99 2.31 0.173 -0.006 0.4 0.000 0.211 0.00-.04 .01-.01 .47 .43 .15 60.000 3042 103 2534 2965 70.2 10.821 2.31 2.23 0.162 -0.004 0.4 0.000 0.329 0.00-.04 .01-.01 .46 .40 .16 90.000 4098 174 3451 3991 67.5 11.757 2.69 2.12 0.163 -0.003 0.4 0.000 0.434 0.00-.04-.01-.01 .44 .39 .17 120.000 4998 257 4232 4871 65.8 10.786 2.76 2.00 0.181 -0.006 0.5 0.000 0.521 0.00-.03-.01-.00 .44 .38 .20 150.000 5684 370 4886 5297 61.6 13.154 3.72 1.83 0.168 -0.001 0.6 0.000 0.505 0.00-.03 .01 .00 .44 .37 .21 180.000 6322 490 5460 5399 58.6 11.413 3.61 1.61 0.188 0.011 0.7 0.000 0.496 0.00-.02 .01-.00 .45 .38 .21 210.000 6631 543 5809 5100 56.0 9.452 3.26 1.32 0.237 0.002 0.8 0.000 0.566 0.00-.05 .01-.00 .47 .38 .21 240.000 4384 319 4046 2776 56.1 7.620 2.70 1.06 0.294 0.008 0.9 0.000 0.749 0.00-.15-.01-.01 .59 .42 .24 270.000 2428 120 2312 959 70.6 3.556 1.16 0.72 0.341 -0.047 1.1 0.000 1.005 0.00-.51-.02-.02 1.2 .91 .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 5820 362 5448 4769 37.6 25.095 6.47 2.19 0.093 0.005 0.5 0.000 0.173 0.00-.02-.01 .00 .37 .35 .19 2.000 14264 1213 13075 9972 74.2 4.788 1.32 1.52 0.370 -0.034 0.6 0.000 0.751 0.00-.11-.04-.01 .61 .48 .21 3.000 5876 24 5489 5764 41.0 22.273 5.85 2.20 0.102 -0.002 0.6 0.000 0.377 0.00 .02 .02 .00 .37 .35 .19 4.000 14131 837 10804 13293 69.9 4.631 1.41 1.39 0.378 0.028 0.7 0.000 0.781 0.00-.10 .04-.01 .60 .46 .21 5.000 Region# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 5975 179 3964 5821 70.0 10.548 2.22 2.27 0.164 -0.005 0.4 0.000 0.306 0.00-.04 .01-.01 .47 .41 .16 2.000 6019 520 4992 5802 74.7 3.777 1.20 1.27 0.471 -0.029 0.7 0.000 0.979 0.00-.08-.00-.01 .58 .38 .18 3.000 7471 682 6846 4269 74.0 4.291 1.24 1.36 0.416 -0.024 0.6 0.000 0.822 0.00-.14-.07-.01 .69 .55 .23 4.000 3737 306 3442 2314 53.7 8.564 2.38 1.79 0.204 -0.005 0.5 0.000 0.398 0.00-.07-.01-.01 .41 .40 .22 5.000 2329 196 2133 1882 28.9 26.910 7.90 2.08 0.083 0.005 0.6 0.000 0.134 0.00-.01-.01 .01 .33 .31 .21 6.000 1292 1 759 1206 24.6 70.460 16.21 3.06 0.067 0.001 0.8 0.000 0.276 0.00 .05 .02 .02 .32 .27 .15 7.000 2320 0 2320 2305 30.5 21.346 6.53 2.06 0.101 -0.015 0.7 0.000 0.000 0.00 .05 .02 .00 .33 .31 .21 8.000 3668 91 3592 3564 55.9 7.702 2.26 1.77 0.237 0.038 0.6 0.000 0.433 0.00-.04 .01-.01 .39 .40 .22 9.000 7280 461 6815 6635 70.1 4.033 1.30 1.23 0.425 0.040 0.7 0.000 0.906 0.00-.13 .06-.01 .68 .50 .23 10.000 Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.440 2013 36 1977 1730 64.4 11.524 3.36 1.65 0.185 0.011 0.6 0.000 0.228 0.00-.13 .00-.01 .66 .48 .21 31.247 1986 472 1863 1660 63.0 10.960 3.15 1.65 0.189 0.017 0.7 0.000 0.493 0.00-.09 .01-.02 .53 .43 .20 61.054 1972 911 1916 1787 61.8 11.467 3.20 1.67 0.171 0.038 0.6 0.000 0.620 0.00-.09-.01-.00 .50 .39 .20 90.861 2018 686 2018 1879 61.7 10.776 2.95 1.66 0.190 0.055 0.6 0.000 0.651 0.00-.09-.01-.01 .53 .42 .20 120.668 1987 247 1987 1799 63.1 10.930 2.94 1.67 0.183 0.066 0.6 0.000 0.498 0.00-.07 .01-.01 .53 .46 .20 150.475 1989 42 1989 1783 63.5 10.050 2.68 1.72 0.201 0.071 0.6 0.000 0.243 0.00-.05 .00-.01 .52 .41 .20 180.282 1994 22 1994 1748 60.8 10.125 2.71 1.69 0.201 0.080 0.6 0.000 0.146 0.00-.05 .01-.01 .54 .45 .20 210.089 1973 16 1973 1666 61.0 9.999 2.71 1.67 0.187 0.064 0.6 0.000 0.123 0.00-.05-.01-.00 .53 .43 .20 239.896 2023 4 2023 1629 60.2 10.838 2.97 1.60 0.160 0.035 0.6 0.000 0.210 0.00-.12-.01-.02 .65 .46 .20 269.703 2051 0 2046 1597 60.8 11.992 3.29 1.63 0.168 0.022 0.6 0.000 0.000 0.00-.09 .00-.00 .67 .49 .21 299.510 2032 0 1944 1558 60.9 11.114 3.04 1.63 0.159 0.008 0.6 0.000 0.000 0.00-.09-.01-.00 .60 .49 .21 329.317 2019 0 1780 1535 56.6 10.613 2.83 1.71 0.173 -0.005 0.6 0.000 0.000 0.00-.05 .03 .01 .49 .42 .21 359.124 1988 0 1965 1527 60.1 9.511 2.65 1.69 0.187 -0.028 0.6 0.000 0.000 0.00-.04 .03 .00 .48 .40 .20 388.931 1979 0 1979 1576 61.8 10.401 3.00 1.70 0.187 -0.051 0.6 0.000 0.000 0.00-.05 .01 .01 .47 .41 .20 418.738 2036 0 2036 1629 64.8 8.558 2.50 1.69 0.226 -0.092 0.7 0.000 0.000 0.00-.05 .00 .00 .52 .44 .20 448.545 2004 0 2004 1652 64.9 8.968 2.63 1.71 0.222 -0.095 0.6 0.000 0.000 0.00-.06-.01-.01 .48 .39 .21 478.352 2012 0 2012 1708 66.9 9.035 2.67 1.68 0.215 -0.093 0.7 0.000 0.000 0.00-.08-.00-.00 .53 .40 .21 508.159 1990 0 1990 1734 65.6 8.804 2.59 1.68 0.225 -0.079 0.7 0.000 0.000 0.00-.07-.01 .01 .52 .45 .21 537.966 2004 0 2004 1800 62.7 10.165 2.93 1.66 0.215 -0.050 0.6 0.000 0.000 0.00-.07 .00 .00 .55 .42 .21 567.773 2021 0 2021 1801 65.6 9.016 2.61 1.65 0.236 -0.044 0.6 0.000 0.000 0.00-.10 .00-.01 .57 .48 .21 597.580 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 1689 0 1689 1503 65.2 9.210 2.65 1.65 0.231 -0.038 0.6 0.000 0.000 0.00-.10-.01-.01 .57 .48 .21 160.000 2224 0 2224 1993 63.5 9.839 2.85 1.66 0.221 -0.052 0.6 0.000 0.000 0.00-.08 .01 .00 .56 .43 .21 170.000 2232 0 2232 1953 65.4 8.911 2.63 1.68 0.223 -0.081 0.7 0.000 0.000 0.00-.07-.01 .00 .52 .45 .21 180.000 2266 0 2266 1906 67.0 8.806 2.58 1.70 0.220 -0.091 0.7 0.000 0.000 0.00-.07-.01-.00 .52 .40 .21 190.000 2242 0 2242 1847 64.9 9.016 2.66 1.70 0.220 -0.092 0.6 0.000 0.000 0.00-.06-.00-.00 .48 .39 .21 200.000 2212 0 2212 1770 63.2 9.380 2.69 1.70 0.210 -0.076 0.7 0.000 0.000 0.00-.05 .00 .00 .52 .45 .20 210.000 2277 0 2277 1770 61.7 9.823 2.80 1.70 0.187 -0.049 0.6 0.000 0.000 0.00-.04 .02 .01 .47 .40 .21 220.000 2234 0 1975 1698 56.5 10.235 2.78 1.71 0.180 -0.008 0.6 0.000 0.000 0.00-.03 .03 .01 .50 .41 .21 230.000 2240 0 2078 1726 61.4 11.271 3.08 1.64 0.152 0.002 0.6 0.000 0.000 0.00-.09 .01 .00 .57 .47 .21 240.000 2299 0 2280 1775 60.0 11.722 3.21 1.64 0.174 0.020 0.6 0.000 0.000 0.00-.09 .00-.00 .65 .50 .21 250.000 2262 4 2262 1819 60.1 10.706 2.93 1.60 0.162 0.037 0.6 0.000 0.210 0.00-.12-.01-.02 .67 .46 .20 260.000 2196 18 2196 1858 60.7 10.209 2.76 1.66 0.186 0.069 0.6 0.000 0.132 0.00-.05-.01-.01 .54 .44 .21 270.000 2251 26 2251 1986 62.1 9.507 2.56 1.69 0.212 0.079 0.6 0.000 0.148 0.00-.06 .01-.01 .51 .44 .20 280.000 2210 92 2210 1982 64.0 10.478 2.79 1.71 0.191 0.061 0.6 0.000 0.329 0.00-.05 .01-.01 .50 .40 .20 290.000 2246 449 2246 2055 61.6 11.299 3.05 1.67 0.179 0.068 0.6 0.000 0.567 0.00-.09-.00-.01 .57 .46 .20 300.000 2234 999 2205 2070 62.1 11.123 3.09 1.67 0.184 0.045 0.6 0.000 0.663 0.00-.08-.01-.01 .49 .39 .20 310.000 2213 746 2047 1891 62.3 11.525 3.27 1.66 0.177 0.022 0.6 0.000 0.552 0.00-.10 .01-.01 .54 .43 .20 320.000 2235 102 2157 1910 63.6 11.124 3.24 1.66 0.189 0.008 0.6 0.000 0.292 0.00-.10-.00-.01 .58 .45 .21 330.000 329 0 329 286 67.2 9.730 2.87 1.62 0.198 0.036 0.6 0.000 0.000 0.00-.16-.01-.02 .82 .55 .20 340.000 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 10.100 1955 31 1924 1680 64.6 11.555 3.37 1.65 0.185 0.011 0.6 0.000 0.249 0.00-.13-.00-.02 .65 .48 .21 10.350 2017 465 1893 1686 63.2 10.962 3.16 1.65 0.189 0.015 0.6 0.000 0.472 0.00-.09 .01-.02 .54 .43 .20 10.599 1988 919 1926 1801 61.5 11.388 3.17 1.67 0.172 0.038 0.6 0.000 0.630 0.00-.10-.01-.01 .49 .40 .20 10.849 2015 686 2015 1875 61.7 10.820 2.96 1.66 0.189 0.055 0.6 0.000 0.647 0.00-.09-.01-.01 .53 .42 .20 11.098 1990 251 1990 1803 63.0 10.965 2.95 1.67 0.183 0.066 0.6 0.000 0.499 0.00-.07 .01-.01 .53 .46 .20 11.348 2000 42 2000 1793 63.5 10.036 2.67 1.72 0.202 0.071 0.6 0.000 0.243 0.00-.05 .00-.01 .52 .41 .20 11.597 1994 22 1994 1748 60.8 10.125 2.71 1.69 0.201 0.080 0.6 0.000 0.146 0.00-.05 .01-.01 .54 .45 .20 11.847 2003 16 2003 1691 61.0 9.938 2.70 1.66 0.188 0.065 0.6 0.000 0.123 0.00-.06-.01-.01 .54 .43 .21 12.096 1983 4 1983 1595 60.2 10.916 2.99 1.60 0.158 0.034 0.6 0.000 0.210 0.00-.11-.01-.02 .64 .45 .20 12.345 2037 0 2034 1589 60.8 12.017 3.30 1.63 0.168 0.022 0.6 0.000 0.000 0.00-.09 .01-.00 .67 .50 .21 12.595 2057 0 1965 1570 60.9 11.110 3.04 1.63 0.160 0.007 0.6 0.000 0.000 0.00-.09-.01-.00 .60 .49 .21 12.845 1957 0 1735 1496 56.8 10.651 2.84 1.71 0.172 -0.005 0.6 0.000 0.000 0.00-.04 .03 .01 .49 .42 .22 13.094 2073 0 2046 1591 59.7 9.468 2.64 1.69 0.187 -0.027 0.6 0.000 0.000 0.00-.04 .03 .00 .48 .40 .20 13.344 1949 0 1949 1550 61.9 10.428 3.01 1.70 0.187 -0.051 0.6 0.000 0.000 0.00-.06 .01 .01 .47 .41 .20 13.593 2046 0 2046 1639 64.7 8.605 2.51 1.69 0.224 -0.091 0.7 0.000 0.000 0.00-.05 .00 .00 .52 .44 .20 13.843 2023 0 2023 1668 65.0 8.935 2.62 1.71 0.223 -0.095 0.6 0.000 0.000 0.00-.06-.01-.01 .48 .39 .21 14.092 1979 0 1979 1678 67.1 9.012 2.66 1.68 0.215 -0.093 0.7 0.000 0.000 0.00-.09-.00-.00 .53 .40 .21 14.342 2013 0 2013 1758 65.4 8.854 2.61 1.69 0.224 -0.078 0.7 0.000 0.000 0.00-.06-.01 .01 .52 .45 .21 14.591 1982 0 1982 1779 62.7 10.196 2.94 1.66 0.215 -0.050 0.6 0.000 0.000 0.00-.07-.00 .00 .55 .41 .21 14.840 2030 0 2030 1808 65.7 8.970 2.60 1.65 0.237 -0.045 0.6 0.000 0.000 0.00-.10 .00-.01 .57 .48 .21 15.090 Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 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 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 40091 2436 23192 33798 62.5 10.243 2.87 1.67 0.193 0.000 0.6 0.000 0.536 0.00-.07 .00-.00 .55 .44 .21 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 13241 954 10635 10628 94.9 0.741 0.25 1.44 0.832 -1.169 0.7 0.000 1.586 0.00-.12-.00-.01 .69 .53 .22 0.100 4108 284 3876 3360 81.3 3.551 1.13 1.48 0.466 0.019 0.6 0.000 0.842 0.00-.10 .00-.01 .58 .47 .22 0.200 3995 221 3806 3236 72.1 4.544 1.41 1.52 0.398 0.084 0.6 0.000 0.745 0.00-.09-.01-.01 .54 .44 .22 0.300 3387 222 3220 2761 61.6 5.638 1.71 1.56 0.340 0.114 0.6 0.000 0.610 0.00-.08 .01-.00 .52 .42 .21 0.400 3087 206 2940 2644 55.0 6.647 1.92 1.64 0.304 0.116 0.6 0.000 0.582 0.00-.05 .01-.01 .47 .41 .21 0.500 2032 135 1940 1778 47.4 7.770 2.15 1.74 0.271 0.101 0.6 0.000 0.552 0.00-.05 .00-.01 .43 .38 .20 0.600 2027 121 1897 1781 42.2 8.920 2.30 1.85 0.232 0.072 0.6 0.000 0.392 0.00-.06-.00-.00 .43 .38 .19 0.700 1590 73 1435 1455 28.2 11.576 2.67 1.96 0.173 0.049 0.5 0.000 0.346 0.00-.06 .01-.00 .40 .36 .18 0.800 2110 96 1720 1947 10.2 15.751 3.34 2.06 0.130 0.017 0.5 0.000 0.188 0.00-.06 .01-.01 .37 .33 .17 0.900 4514 124 2661 4208 0.1 53.828 10.43 2.36 0.072 0.003 0.7 0.000 0.101 0.00 .04 .01 .02 .24 .22 .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 40091 2436 23192 33798 62.5 10.243 2.87 1.67 0.193 0.000 0.6 0.000 0.536 0.00-.07 .00-.00 .55 .44 .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 79 0 79 0100.0 -7.031 -1.86 0.10 0.000 0.000 0.0 0.000 0.000 0.00-4.5-.87-.20 4.7 3.6 .37 120.900 169 9 166 43 99.4 -4.689 -1.39 0.34 0.675 -0.115 1.0 0.000 1.030 0.00-2.1 .11-.08 2.3 1.1 .23 241.801 1761 188 1548 1154 87.3 0.107 0.03 0.65 0.654 -3.679 0.9 0.000 1.128 0.00-.57-.00-.03 .98 .58 .20 483.602 15924 1141 11584 13555 70.8 4.832 1.45 1.42 0.381 -0.012 0.7 0.000 0.843 0.00-.04 .00-.01 .51 .42 .20 967.203 20262 1025 13964 17432 58.3 9.794 2.58 1.92 0.183 0.008 0.5 0.000 0.426 0.00-.03 .00-.00 .41 .38 .21 1934.406 1638 70 1312 1415 10.6 43.329 13.32 2.19 0.071 -0.002 0.9 0.000 0.116 0.00 .06 .01 .02 .24 .21 .20 3868.812 207 3 173 165 0.5 161.989 33.96 2.45 0.051 0.001 1.6 0.000 0.053 0.00 .06 .03 .07 .20 .11 .29 7737.625 36 0 32 25 0.0 482.977 55.97 2.88 0.081 -0.006 4.2 0.000 0.000 0.00 .03 .05 .09 .14 .09 .27 15475.250 13 0 12 7 0.0 912.521 81.74 2.82 0.059 0.028 4.9 0.000 0.000 0.00 .13 .05 .08 .17 .07 .29 30950.500 2 0 1 2 0.0 1331.400 98.26 2.46 0.039 0.000 3.9 0.000 0.000 0.00 .24 .03 .14 .24 .03 .18 61901.000 BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 279 2 278 39 96.8 -4.782 -1.33 0.25 0.592 -0.044 1.0 0.000 0.353 0.00-2.7-.14-.11 3.1 2.2 .31 0.390 2532 249 2100 1549 82.5 1.229 0.38 0.62 0.625 -0.159 0.9 0.000 1.213 0.00-.45 .02-.02 .83 .54 .24 0.779 5722 502 4462 4484 64.7 4.545 1.55 1.00 0.470 0.023 0.8 0.000 1.023 0.00-.05-.01-.01 .51 .41 .23 1.169 8020 554 6680 6077 57.9 5.759 2.05 1.37 0.356 0.014 0.8 0.000 0.742 0.00-.02 .01-.00 .46 .40 .22 1.559 10610 745 7942 9162 64.2 7.703 2.23 1.75 0.246 -0.002 0.6 0.000 0.410 0.00-.03 .00-.00 .43 .38 .21 1.948 8134 334 5582 7884 67.8 10.119 2.31 2.14 0.175 -0.014 0.4 0.000 0.294 0.00-.05 .00-.01 .45 .40 .19 2.338 3462 43 2496 3345 49.1 21.941 4.66 2.46 0.101 0.007 0.4 0.000 0.138 0.00-.00 .01-.00 .40 .36 .16 2.728 717 6 550 674 27.3 49.943 11.96 2.91 0.068 0.000 0.6 0.000 0.110 0.00 .05 .00 .02 .32 .28 .16 3.118 443 1 348 420 24.2 70.588 16.06 3.29 0.062 -0.009 0.8 0.000 0.015 0.00 .05 .02 .02 .32 .24 .15 3.507 172 0 141 164 12.8 172.157 28.47 3.64 0.063 0.012 1.1 0.000 0.000 0.00 .12 .07 .02 .27 .25 .11 3.897 ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 595 41 573 195 95.5 -3.112 -0.90 0.57 0.503 -0.095 0.7 0.000 0.949 0.00-2.3-.15-.14 2.6 1.5 .28 -1.380 160 18 159 119 90.0 0.844 0.26 1.16 0.575 -0.882 0.7 0.000 1.100 0.00-1.3-.00-.13 1.3 .56 .25 -1.260 256 23 253 190 82.4 2.080 0.64 1.20 0.523 -0.157 0.7 0.000 0.948 0.00-1.2-.02-.13 1.2 .54 .24 -1.140 366 31 363 287 80.1 2.625 0.79 1.30 0.491 -0.139 0.7 0.000 1.091 0.00-1.1 .01-.11 1.1 .53 .24 -1.020 508 39 507 410 81.5 3.494 1.02 1.46 0.438 -0.092 0.6 0.000 0.785 0.00-.96-.01-.11 .96 .47 .22 -0.900 836 64 826 683 74.3 4.570 1.31 1.49 0.352 -0.031 0.6 0.000 0.741 0.00-.84-.02-.10 .84 .44 .22 -0.780 1291 82 1276 1073 72.4 5.021 1.43 1.56 0.343 -0.032 0.6 0.000 0.601 0.00-.71-.01-.08 .71 .43 .22 -0.660 1839 129 1796 1563 70.9 5.549 1.57 1.60 0.311 -0.011 0.6 0.000 0.534 0.00-.59-.01-.07 .60 .42 .21 -0.540 2415 166 2352 2006 67.3 5.896 1.69 1.61 0.294 -0.013 0.6 0.000 0.565 0.00-.48-.01-.04 .48 .41 .21 -0.420 3080 179 2972 2616 62.4 7.171 2.01 1.65 0.253 -0.006 0.6 0.000 0.569 0.00-.36-.01-.03 .36 .40 .21 -0.300 3684 247 3543 3104 60.2 9.200 2.54 1.69 0.218 -0.007 0.6 0.000 0.532 0.00-.24 .00-.01 .24 .40 .20 -0.180 4115 243 3924 3511 57.2 11.965 3.29 1.75 0.181 -0.012 0.6 0.000 0.438 0.00-.12-.00-.00 .13 .38 .20 -0.060 4821 270 4538 4111 53.5 15.512 4.21 1.77 0.149 0.001 0.6 0.000 0.369 0.00 .00 .01 .00 .04 .37 .20 0.060 4188 252 3979 3604 53.1 17.412 4.69 1.79 0.135 0.010 0.7 0.000 0.433 0.00 .12 .01 .01 .13 .37 .20 0.180 3575 207 3408 3094 53.9 19.050 5.17 1.79 0.115 0.016 0.6 0.000 0.453 0.00 .24 .02 .02 .24 .37 .20 0.300 2758 137 2696 2375 60.8 9.259 2.63 1.73 0.210 0.013 0.6 0.000 0.816 0.00 .36 .02 .04 .36 .39 .20 0.420 1930 125 1868 1684 67.3 6.182 1.81 1.67 0.282 0.004 0.6 0.000 0.758 0.00 .48 .01 .05 .48 .40 .21 0.540 1374 62 1342 1182 69.5 5.244 1.54 1.67 0.334 0.003 0.6 0.000 0.689 0.00 .59 .01 .07 .59 .42 .21 0.660 933 50 918 790 74.4 4.345 1.31 1.60 0.372 -0.002 0.6 0.000 1.027 0.00 .72 .04 .08 .72 .42 .22 0.780 538 24 533 471 75.5 3.990 1.21 1.59 0.440 0.059 0.6 0.000 1.082 0.00 .84 .01 .09 .84 .45 .22 0.900 358 21 355 318 81.3 3.196 0.98 1.61 0.459 -0.052 0.6 0.000 1.146 0.00 .96 .01 .11 .96 .44 .22 1.020 211 10 210 184 85.8 2.940 0.91 1.66 0.523 -0.011 0.6 0.000 1.383 0.00 1.1 .04 .08 1.1 .43 .20 1.140 108 10 108 97 83.3 3.234 1.01 1.53 0.619 -0.116 0.8 0.000 1.094 0.00 1.2-.02 .12 1.2 .47 .25 1.260 79 5 79 68 81.0 2.928 0.90 1.54 0.428 -0.083 0.6 0.000 1.263 0.00 1.3 .00 .09 1.3 .45 .21 1.380 73 1 73 63 93.2 1.616 0.52 1.55 0.629 -0.464 0.6 0.000 0.762 0.00 1.5 .09 .13 1.6 .59 .25 1.500 ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 111 3 111 24 96.4 -4.193 -1.15 0.58 0.695 -0.054 0.6 0.000 1.436 0.00-2.4-2.5-.20 3.2 2.9 .35 -1.380 44 2 44 24 81.8 1.164 0.36 1.44 0.570 -0.304 0.6 0.000 2.646 0.00-.46-1.3-.03 1.0 1.3 .25 -1.260 93 4 93 58 84.9 1.367 0.42 1.38 0.619 -0.436 0.8 0.000 1.482 0.00-.40-1.2-.10 1.0 1.2 .30 -1.140 157 8 156 115 80.3 2.438 0.74 1.55 0.475 -0.161 0.6 0.000 0.805 0.00-.18-1.1-.01 .73 1.1 .23 -1.020 269 14 269 209 85.5 2.446 0.73 1.54 0.507 -0.053 0.6 0.000 0.948 0.00-.19-.95 .00 .71 .96 .25 -0.900 443 36 440 347 76.1 3.579 1.09 1.53 0.407 -0.030 0.6 0.000 0.785 0.00-.14-.84-.01 .57 .84 .23 -0.780 904 52 898 703 75.0 3.970 1.20 1.59 0.396 -0.008 0.6 0.000 0.783 0.00-.11-.72-.02 .59 .72 .23 -0.660 1409 99 1384 1173 71.5 4.535 1.35 1.59 0.375 -0.030 0.6 0.000 0.643 0.00-.09-.59 .01 .55 .59 .22 -0.540 2016 135 1986 1670 69.9 5.250 1.52 1.62 0.319 0.000 0.6 0.000 0.607 0.00-.08-.48-.01 .51 .48 .21 -0.420 2946 177 2843 2461 66.2 6.220 1.79 1.65 0.284 0.004 0.6 0.000 0.662 0.00-.08-.36-.01 .50 .36 .20 -0.300 3893 258 3727 3346 61.9 7.776 2.19 1.67 0.232 0.011 0.6 0.000 0.466 0.00-.07-.24-.00 .48 .24 .20 -0.180 4643 297 4393 3970 55.9 11.780 3.21 1.71 0.175 0.008 0.6 0.000 0.470 0.00-.06-.12-.00 .46 .12 .20 -0.060 5835 331 5382 5027 53.6 20.958 5.47 1.79 0.118 0.004 0.7 0.000 0.415 0.00-.04 .00 .01 .45 .04 .19 0.060 4712 282 4454 4060 54.5 17.301 4.63 1.75 0.142 -0.001 0.6 0.000 0.443 0.00-.03 .12 .00 .45 .12 .19 0.180 4026 240 3847 3464 58.8 9.300 2.59 1.69 0.206 0.005 0.6 0.000 0.576 0.00-.04 .24 .00 .47 .24 .20 0.300 3028 172 2937 2546 65.2 6.275 1.81 1.64 0.278 -0.004 0.6 0.000 0.572 0.00-.06 .36-.00 .50 .36 .21 0.420 2081 128 2034 1771 68.2 5.374 1.57 1.61 0.320 -0.005 0.6 0.000 0.774 0.00-.06 .48-.01 .52 .48 .21 0.540 1387 68 1358 1169 71.4 4.668 1.39 1.61 0.344 -0.040 0.6 0.000 0.870 0.00-.08 .59-.02 .57 .60 .22 0.660 861 60 846 717 73.4 4.185 1.26 1.57 0.393 -0.017 0.6 0.000 0.885 0.00-.05 .72-.01 .56 .72 .22 0.780 545 38 540 438 80.7 3.290 1.01 1.54 0.430 -0.097 0.6 0.000 0.736 0.00-.12 .84-.02 .66 .84 .24 0.900 310 15 309 241 80.6 3.356 1.02 1.50 0.469 -0.055 0.7 0.000 0.962 0.00-.16 .96-.03 .80 .96 .25 1.020 150 5 150 115 82.7 1.877 0.58 1.51 0.480 -0.200 0.6 0.000 0.900 0.00-.22 1.1-.04 .83 1.1 .23 1.140 79 5 79 62 89.9 0.854 0.28 1.38 0.650 -0.778 0.7 0.000 1.010 0.00-.33 1.2-.13 1.1 1.2 .30 1.260 48 2 47 36 89.6 1.151 0.35 1.23 0.530 -0.504 0.7 0.000 0.405 0.00-.39 1.3-.09 1.1 1.3 .25 1.380 101 5 101 52 93.1 -2.913 -0.90 0.66 0.719 -0.312 1.1 0.000 1.568 0.00-1.7 2.0-.20 2.6 2.3 .31 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 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 -0.900 1 0 1 1100.0 -0.768 -1.65 0.49 4.620 -4.620 7.6 0.000 0.000 0.00 1.2-1.2-.87 1.2 1.2 .87 -0.780 11 1 11 7 63.6 7.722 3.13 1.13 0.117 -0.030 0.9 0.000 2.696 0.00-1.1-.44-.69 2.6 2.4 .69 -0.660 94 3 94 55 78.7 3.092 1.03 1.18 0.333 -0.135 0.9 0.000 0.467 0.00-1.1-.11-.58 2.2 1.8 .58 -0.540 738 56 735 501 71.3 3.944 1.25 1.36 0.396 -0.042 0.7 0.000 0.700 0.00-.48-.01-.47 .98 .75 .47 -0.420 2436 170 2379 1880 68.1 4.974 1.53 1.47 0.359 0.000 0.7 0.000 0.740 0.00-.31 .01-.35 .72 .58 .35 -0.300 4809 320 4553 4014 66.7 6.587 1.91 1.62 0.276 -0.001 0.6 0.000 0.658 0.00-.21 .01-.23 .57 .45 .24 -0.180 7325 421 6756 6336 61.3 10.574 2.89 1.72 0.190 0.014 0.6 0.000 0.475 0.00-.12 .00-.12 .52 .42 .12 -0.060 9745 532 8627 8462 57.9 14.188 3.74 1.77 0.153 0.007 0.6 0.000 0.399 0.00-.06-.00-.00 .50 .39 .04 0.060 7380 449 6777 6386 60.5 11.313 3.11 1.73 0.179 -0.010 0.6 0.000 0.535 0.00 .01 .01 .12 .48 .39 .12 0.180 4661 288 4455 3917 64.9 9.025 2.62 1.63 0.210 -0.013 0.6 0.000 0.637 0.00 .06-.00 .23 .48 .39 .24 0.300 2233 163 2187 1763 68.2 6.210 1.91 1.52 0.286 -0.018 0.6 0.000 0.752 0.00 .12-.01 .35 .51 .43 .35 0.420 566 29 563 417 69.4 8.208 2.68 1.49 0.208 -0.051 0.7 0.000 0.783 0.00 .21-.01 .46 .52 .48 .46 0.540 75 3 75 48 68.0 16.665 5.60 1.43 0.257 -0.025 0.9 0.000 0.608 0.00 .03-.06 .58 .83 .67 .58 0.660 8 1 8 6 12.5 257.262 52.04 1.89 0.027 -0.022 1.4 0.000 3.060 0.00 .06 .09 .72 .27 .19 .72 0.780 4 0 4 2 0.0 58.181 29.48 0.93 0.079 -0.067 2.3 0.000 0.000 0.00-.09-.06 .84 .29 .30 .84 0.900 3 0 3 2 0.0 36.391 22.49 1.62 0.064 0.039 1.6 0.000 0.000 0.00-.07 .03 .96 .31 .12 .96 1.020 1 0 1 1 0.0 32.879 26.20 0.94 0.031 0.031 0.8 0.000 0.000 0.00 .08 .10 1.1 .08 .10 1.1 1.140 1 0 1 0 0.0 115.661 44.57 1.80 0.000 0.000 0.0 0.000 0.000 0.00-.24 .12 1.1 .24 .12 1.1 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 6293 0 6293 0 62.0 8.423 2.59 1.28 0.000 0.000 0.0 0.000 0.000 0.00-.24-.03-.01 .85 .62 .24 1.000 33798 2436 16899 33798 62.6 10.582 2.92 1.74 0.193 0.000 0.6 0.000 0.536 0.00-.04 .01-.00 .47 .39 .20 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 Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 6791 187 3632 6318 33.6 33.018 8.39 2.38 0.082 0.000 0.6 0.000 0.130 0.00 .02 .01 .01 .34 .32 .18 1.617 5965 233 3234 5462 59.1 9.614 2.32 2.08 0.183 0.000 0.5 0.000 0.289 0.00-.04 .00-.01 .43 .40 .19 1.283 5086 268 2838 4496 67.7 7.098 1.75 1.92 0.248 0.000 0.5 0.000 0.430 0.00-.06-.00-.01 .45 .41 .20 1.121 4585 293 2610 3950 69.8 5.762 1.62 1.73 0.307 0.000 0.5 0.000 0.528 0.00-.06 .01-.01 .45 .40 .20 1.019 4168 313 2416 3504 69.4 4.775 1.50 1.56 0.396 0.000 0.7 0.000 0.754 0.00-.01-.01 .00 .47 .42 .21 0.946 3834 310 2267 3134 69.5 4.196 1.41 1.36 0.457 0.000 0.7 0.000 0.840 0.00-.02 .01-.00 .48 .41 .21 0.890 3630 313 2172 2916 70.0 3.989 1.34 1.17 0.507 0.000 0.8 0.000 1.006 0.00-.04 .01-.01 .51 .42 .22 0.845 3304 306 2017 2574 69.4 3.956 1.29 0.94 0.522 0.000 0.8 0.000 1.158 0.00-.06 .00-.01 .53 .42 .22 0.809 2442 209 1724 1436 79.4 1.776 0.54 0.65 0.598 0.000 0.9 0.000 1.138 0.00-.46-.01-.02 .88 .53 .24 0.777 286 4 282 8 94.8 -4.556 -1.26 0.31 0.282 0.000 0.5 0.000 0.583 0.00-2.6-.20-.12 3.0 2.1 .31 0.751 Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 14870 989 11388 12306 99.4 0.075 0.02 1.56 1.063-13.640 0.6 0.000 1.948 0.00-.14-.00-.01 .71 .54 .22 3.079 9061 574 7856 7742 89.2 4.542 1.41 1.59 0.349 0.058 0.5 0.000 0.694 0.00-.04 .00-.01 .47 .40 .21 6.157 9080 565 7653 7487 24.2 8.603 2.43 1.59 0.244 0.109 0.6 0.000 0.520 0.00-.04 .01-.01 .44 .38 .21 12.314 3831 194 2924 3275 0.0 16.906 3.77 1.89 0.144 0.046 0.6 0.000 0.300 0.00-.05 .00 .00 .37 .32 .18 24.628 1947 81 1287 1795 0.0 34.600 6.32 2.24 0.082 0.007 0.6 0.000 0.144 0.00-.02 .01 .01 .28 .23 .16 49.256 840 24 540 785 0.0 65.639 11.03 2.45 0.064 0.008 0.7 0.000 0.082 0.00 .04 .01 .01 .22 .14 .15 98.512 316 7 200 285 0.0 134.634 20.34 2.70 0.062 0.000 1.3 0.000 0.069 0.00 .09 .03 .04 .18 .10 .17 197.025 101 2 67 90 0.0 269.186 33.05 3.07 0.056 0.003 1.9 0.000 0.052 0.00 .12 .03 .05 .17 .08 .15 394.050 30 0 21 24 0.0 529.604 53.35 3.32 0.063 0.007 3.4 0.000 0.000 0.00 .08 .03 .08 .16 .07 .19 788.100 15 0 11 9 0.0 1159.553 79.22 3.23 0.062 0.004 4.8 0.000 0.000 0.00 .10 .06 .12 .17 .08 .27 1576.200 #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 21094 1378 14681 17804100.0 1.375 0.42 1.61 0.679 -0.488 0.6 0.000 1.373 0.00-.12-.00-.01 .65 .50 .21 1.585 7745 483 6795 6505 51.2 7.071 2.01 1.61 0.255 0.089 0.5 0.000 0.566 0.00-.04 .01-.00 .46 .39 .21 2.512 6054 357 5152 5013 0.0 11.938 3.13 1.62 0.192 0.092 0.7 0.000 0.421 0.00-.05 .01-.01 .42 .37 .20 3.980 2626 132 2083 2209 0.0 22.044 4.91 1.86 0.119 0.043 0.7 0.000 0.248 0.00-.03 .00-.00 .33 .31 .18 6.308 1151 38 833 1031 0.0 37.609 7.95 2.25 0.079 0.004 0.7 0.000 0.145 0.00 .03 .01 .01 .24 .22 .15 9.997 815 35 595 723 0.0 55.986 12.52 2.27 0.064 -0.006 0.9 0.000 0.084 0.00 .06 .01 .02 .19 .16 .17 15.843 364 10 282 312 0.0 102.005 19.61 2.39 0.062 0.001 1.3 0.000 0.092 0.00 .09 .02 .04 .20 .13 .21 25.108 164 2 123 143 0.0 172.238 30.95 2.66 0.054 0.003 1.7 0.000 0.091 0.00 .11 .04 .06 .20 .09 .27 39.791 57 1 41 47 0.0 397.633 48.15 3.02 0.063 0.002 3.0 0.000 0.015 0.00 .08 .04 .08 .16 .08 .24 63.060 21 0 17 11 0.0 941.495 79.55 2.89 0.064 0.006 5.3 0.000 0.000 0.00 .09 .05 .10 .17 .08 .26 99.938 Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2399 152 1316 2239 32.6 26.584 6.19 1.97 0.015 0.001 0.1 0.000 0.028 0.00-.04 .02 .01 .42 .34 .19 0.030 2487 160 1475 2383 33.7 27.594 6.25 1.99 0.045 0.006 0.2 0.000 0.093 0.00-.04 .01 .00 .44 .34 .19 0.060 2426 127 1749 2228 33.6 25.698 6.01 1.95 0.074 0.011 0.4 0.000 0.146 0.00-.04 .01-.00 .45 .35 .19 0.090 2069 125 1777 2011 36.8 22.425 5.43 1.94 0.103 0.013 0.4 0.000 0.206 0.00-.05 .00 .00 .43 .35 .20 0.120 3543 110 3543 1683 50.1 9.882 2.78 1.51 0.134 0.009 0.4 0.000 0.275 0.00-.15-.07-.01 .73 .61 .22 0.150 1731 76 1731 1478 48.2 10.620 2.82 1.76 0.164 0.037 0.4 0.000 0.327 0.00-.05 .00 .00 .47 .38 .20 0.180 1576 98 1576 1419 49.4 9.456 2.57 1.73 0.194 0.040 0.5 0.000 0.387 0.00-.06-.01 .00 .49 .42 .19 0.210 1387 92 1387 1231 52.9 8.613 2.40 1.70 0.224 0.048 0.5 0.000 0.446 0.00-.05 .01-.00 .47 .39 .20 0.240 1174 94 1174 1138 55.1 7.260 2.05 1.69 0.255 0.090 0.6 0.000 0.510 0.00-.06-.00-.00 .47 .40 .19 0.270 1122 81 1122 1070 57.7 6.800 1.96 1.68 0.285 0.097 0.6 0.000 0.570 0.00-.05-.01-.01 .49 .38 .20 0.300 1047 73 1047 991 56.9 6.520 1.91 1.63 0.314 0.118 0.6 0.000 0.627 0.00-.07 .03-.01 .53 .46 .21 0.330 963 74 963 905 60.7 6.048 1.79 1.58 0.345 0.141 0.7 0.000 0.690 0.00-.05 .03-.01 .57 .44 .21 0.360 854 65 854 806 62.3 5.858 1.73 1.61 0.374 0.147 0.7 0.000 0.747 0.00-.06-.01-.01 .55 .49 .21 0.390 818 52 818 791 66.9 5.401 1.61 1.57 0.405 0.191 0.7 0.000 0.810 0.00-.03 .01-.00 .55 .41 .21 0.420 720 49 720 685 66.0 5.392 1.60 1.60 0.435 0.229 0.8 0.000 0.871 0.00-.02 .02-.01 .48 .42 .21 0.450 1341 43 1341 669 69.0 5.128 1.53 1.51 0.465 0.111 0.8 0.000 0.927 0.00-.09-.00-.02 .57 .44 .23 0.480 684 55 684 617 70.9 8.234 2.47 1.62 0.494 0.124 0.8 0.000 0.984 0.00-.06-.03-.01 .52 .41 .20 0.510 587 45 587 542 73.8 4.900 1.51 1.58 0.525 0.182 0.8 0.000 1.043 0.00-.10 .01-.03 .58 .42 .21 0.540 506 31 506 491 73.5 4.289 1.33 1.58 0.554 0.250 0.9 0.000 1.110 0.00-.03 .01-.00 .54 .40 .21 0.570 12657 834 10044 10421 90.8 2.339 0.75 1.53 1.222 -0.408 0.9 0.000 2.371 0.00-.10 .01-.01 .60 .46 .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 10280 654 10280 8230 92.3 1.792 0.57 1.55 1.299 -1.187 0.9 0.000 2.578 0.00-.10 .01-.01 .58 .45 .22 -0.460 883 17 883 293 72.5 4.492 1.34 1.46 0.439 -0.135 0.6 0.000 0.872 0.00-.09-.01-.02 .57 .44 .23 -0.420 385 27 385 370 81.6 3.855 1.15 1.60 0.400 -0.467 0.6 0.000 0.803 0.00-.10 .01-.02 .61 .42 .21 -0.380 433 30 433 409 77.8 4.680 1.37 1.65 0.360 -0.386 0.6 0.000 0.723 0.00-.06 .01-.00 .50 .44 .20 -0.340 475 45 475 461 72.8 4.825 1.45 1.69 0.318 -0.356 0.5 0.000 0.637 0.00-.11 .03-.02 .64 .56 .21 -0.300 538 41 538 522 70.8 5.814 1.66 1.75 0.280 -0.297 0.5 0.000 0.557 0.00-.06-.00-.01 .49 .38 .20 -0.260 659 32 659 580 63.6 8.133 2.28 1.77 0.239 -0.195 0.5 0.000 0.485 0.00-.09 .00-.00 .50 .41 .19 -0.220 773 49 773 750 59.5 8.381 2.33 1.77 0.199 -0.204 0.5 0.000 0.401 0.00-.06 .00 .00 .49 .39 .21 -0.180 925 44 925 789 53.6 10.544 2.87 1.79 0.158 -0.145 0.5 0.000 0.312 0.00-.06 .02 .00 .46 .37 .20 -0.140 1109 56 1109 1044 42.4 20.767 5.23 1.93 0.118 -0.112 0.5 0.000 0.237 0.00-.05 .00 .01 .45 .37 .19 -0.100 1333 56 1333 1278 36.2 24.759 5.99 1.95 0.078 -0.074 0.4 0.000 0.162 0.00-.07 .02 .00 .44 .33 .19 -0.060 1560 88 1560 1449 35.9 24.868 5.80 1.96 0.040 -0.039 0.2 0.000 0.084 0.00-.04 .02 .01 .42 .35 .20 -0.020 1599 102 875 1480 32.1 28.401 6.64 1.98 0.010 0.000 0.1 0.000 0.018 0.00-.05 .03 .01 .44 .35 .19 0.020 1727 122 1727 1693 31.7 27.906 6.22 2.01 0.041 0.041 0.2 0.000 0.078 0.00-.03 .01-.00 .43 .32 .18 0.060 1815 115 1815 1655 32.6 26.899 6.16 1.95 0.080 0.078 0.4 0.000 0.156 0.00-.02 .00-.01 .45 .36 .19 0.100 3216 86 3216 1388 48.1 9.979 2.81 1.48 0.118 0.082 0.4 0.000 0.235 0.00-.15-.08-.00 .75 .63 .22 0.140 1371 81 1371 1246 43.5 11.257 2.88 1.78 0.159 0.148 0.4 0.000 0.310 0.00-.05-.01-.01 .46 .37 .19 0.180 1286 90 1286 1111 43.5 9.722 2.63 1.68 0.199 0.170 0.5 0.000 0.402 0.00-.05-.01 .01 .49 .42 .19 0.220 1043 77 1043 988 48.4 8.014 2.24 1.68 0.240 0.232 0.5 0.000 0.478 0.00-.04 .01-.01 .46 .40 .20 0.260 960 76 960 907 50.1 7.473 2.17 1.63 0.279 0.268 0.6 0.000 0.558 0.00-.04-.01 .00 .47 .38 .20 0.300 896 53 896 841 49.8 7.192 2.08 1.59 0.319 0.301 0.7 0.000 0.638 0.00-.06 .04-.00 .50 .40 .21 0.340 802 67 802 756 53.2 6.758 2.00 1.57 0.360 0.342 0.7 0.000 0.719 0.00-.03 .01-.01 .55 .41 .21 0.380 691 42 691 656 56.4 6.375 1.91 1.55 0.400 0.388 0.8 0.000 0.801 0.00-.01-.01 .00 .54 .51 .21 0.420 726 47 726 621 58.3 6.536 1.92 1.58 0.440 0.373 0.9 0.000 0.884 0.00-.04 .03-.01 .51 .42 .21 0.460 4606 339 4606 4281 79.0 5.192 1.60 1.52 0.700 0.501 0.9 0.000 1.387 0.00-.08 .01-.01 .61 .46 .21 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 32133 1919 19044 27442 64.3 8.766 2.41 1.73 0.158 0.009 0.4 0.000 0.366 0.00-.07 .00-.00 .54 .44 .20 1.000 6935 457 5001 5441 56.7 12.494 3.81 1.45 0.307 -0.009 1.3 0.000 1.180 0.00-.09 .01-.01 .57 .43 .21 2.000 842 55 652 761 50.0 20.735 6.84 1.35 0.298 -0.072 2.3 0.000 1.122 0.00-.08 .04 .01 .55 .47 .22 3.000 126 4 109 103 36.5 61.056 19.25 1.50 0.153 -0.036 3.4 0.000 2.933 0.00-.05 .01-.04 .54 .43 .24 4.000 27 1 25 25 11.1 277.900 52.72 2.13 0.088 0.002 4.4 0.000 1.121 0.00 .08 .01-.02 .21 .20 .21 5.000 11 0 11 11 18.2 316.971 55.03 2.16 0.097 -0.006 5.4 0.000 0.000 0.00 .19 .30 .06 .24 .55 .19 6.000 9 0 8 7 11.1 207.857 45.04 2.27 0.136 -0.067 6.5 0.000 0.000 0.00 .10 .34 .02 .33 .81 .24 7.000 5 0 4 5 20.0 573.568 70.00 2.02 0.108 -0.005 7.5 0.000 0.000 0.00 .39-.19-.36 .59 .57 .51 8.000 2 0 1 2 0.0 714.522 78.06 2.70 0.108 0.000 8.5 0.000 0.000 0.00 .12 .03 .00 .13 .05 .10 9.000 1 0 1 1 0.0 17.888 15.84 1.62 0.609 -0.609 9.7 0.000 0.000 0.00 .96 .24-.04 .96 .24 .04 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 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 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 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 40091 2436 23192 33798 62.5 10.243 2.87 1.67 0.193 0.000 0.6 0.000 0.536 0.00-.07 .00-.00 .55 .44 .21 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 791 0 791 0 64.2 26.134 7.80 1.85 0.000 0.000 0.0 0.000 0.000 0.00-.06-.00-.01 .48 .38 .22 1.000 Coverage Statistics for klat0833.raw .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.617 3632 3706 98.00 1.87 0.082 187 5.05 0.082 8.39 33.6 to 1.283 6866 7349 93.43 1.86 0.103 420 5.72 0.183 2.32 59.1 to 1.121 9704 10938 88.72 1.84 0.119 688 6.29 0.248 1.75 67.7 to 1.019 12314 14560 84.57 1.82 0.134 981 6.74 0.307 1.62 69.8 to 0.946 14730 18170 81.07 1.81 0.148 1294 7.12 0.396 1.50 69.4 to 0.890 16997 21774 78.06 1.79 0.161 1604 7.37 0.457 1.41 69.5 to 0.845 19169 25350 75.62 1.78 0.174 1917 7.56 0.507 1.34 70.0 to 0.809 21186 28925 73.24 1.76 0.185 2223 7.69 0.522 1.29 69.4 to 0.777 22910 32528 70.43 1.74 0.193 2432 7.48 0.598 0.54 79.4 to 0.751 23192 36127 64.20 1.73 0.193 2436 6.74 0.282 -1.26 94.8