SAINT V8.42 C:\bn\SAINT\saint.exe qeu_4f0d.slm /BATCH /CONFIG:qeu_4f0d.ini /NOPROMPT /PLAIN & /PRIORITY:4 /SOCKET:2000 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 210 Total topped/rescanned pixels: 1606 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 115140 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 1* Spots outside active detector area: 15386* Outside frame limits: 2486* Spots exceeding frame queue size: 43* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 167* Spots with too many spot components: 0* Spots with large Lorentz factor: 1* Spots with too much missing I: 0* Spots with too few BG pixels: 0* Spots below I/sigma threshold: 1* Spots left in Write-Behind Cache: 0* Spots with unwanted components: 0* Total unwanted components: 0* Good spots written: 96509 Total spot components written: 96509 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 96509 Twin overlaps written: 0 Average Intensity: 170194.6 Average I/sigma: 29.371 % over "strong" threshold: 52.58 % less than 2 sigma: 17.10 % which spanned more than 1 frame: 56.15 Average X,Y,Z positional errors: -0.00 -0.01 0.00 RMS X,Y,Z positional errors: 0.62 0.37 0.25 % X,Y,Z more than 0.5 pixel: 12.75 6.96 4.88 % X,Y,Z more than 1.0 pixel: 5.11 2.24 0.79 Avg % profile volume populated: 93.37 Avg % profile volume integrated: 17.44 Avg % profile missing I: 6.61 Avg % profile missing volume: 6.63 Avg % volume overlap in H,K,L: 0.00 0.00 0.00 Percent of profile used in X,Y,Z: 100.00 100.00 100.00 Max % intensity on XYZ boundaries: 18.52 17.56 9.30 Average spot-shape correlation: 0.658 RMS spot-shape correlation: 0.711 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.194 0.175 10231 1.0 2.0 0.381 0.165 6274 2.0 4.0 0.585 0.159 9209 4.0 8.0 0.725 0.138 13347 8.0 16.0 0.779 0.128 19124 16.0 32.0 0.799 0.121 20203 32.0 64.0 0.830 0.107 12838 64.0 128.0 0.866 0.084 4411 128.0 256.0 0.892 0.073 872 Write-behind Cache Diagnostics 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 Global Sums for Filtering Based on Spot Shape Number of spots read: 96509 LS-fit intensities scaled: 40873 Full overlaps included in above: 0 Rejected due to poor spot shape: 213 Unwritable (I, sigma too large): 0 Number written: 96296 Sorting Reflection File ============================== 04/08/2026 16:43:59 Integration of rudi003 Merging input files 1 X:\rudi003\work\rudi003_01.raw 2 X:\rudi003\work\rudi003_01A.raw 3 X:\rudi003\work\rudi003_02.raw 4 X:\rudi003\work\rudi003_03.raw 5 X:\rudi003\work\rudi003_04.raw 6 X:\rudi003\work\rudi003_05.raw 7 X:\rudi003\work\rudi003_06.raw 8 X:\rudi003\work\rudi003_07.raw 9 X:\rudi003\work\rudi003_08.raw 10 X:\rudi003\work\rudi003_09.raw 11 X:\rudi003\work\rudi003_10.raw 12 X:\rudi003\work\rudi003_11.raw 13 X:\rudi003\work\rudi003_12.raw 14 X:\rudi003\work\rudi003_13.raw 15 X:\rudi003\work\rudi003_14.raw 16 X:\rudi003\work\rudi003_15.raw 17 X:\rudi003\work\rudi003_16.raw 18 X:\rudi003\work\rudi003_17.raw 19 X:\rudi003\work\rudi003_18.raw 20 X:\rudi003\work\rudi003_19.raw 21 X:\rudi003\work\rudi003_20.raw 22 X:\rudi003\work\rudi003_21.raw 23 X:\rudi003\work\rudi003_22.raw 24 X:\rudi003\work\rudi003_23.raw 25 X:\rudi003\work\rudi003_24.raw 26 X:\rudi003\work\rudi003_25.raw 27 X:\rudi003\work\rudi003_26.raw 28 X:\rudi003\work\rudi003_27.raw 29 X:\rudi003\work\rudi003_28.raw Merging to output file: X:\rudi003\work\rudi003_0m.raw 2689 spot components in 2689 spots read from file 1--X:\rudi003\work\rudi003_01.raw 2769 spot components in 2769 spots read from file 2--X:\rudi003\work\rudi003_01A.raw 8758 spot components in 8758 spots read from file 3--X:\rudi003\work\rudi003_02.raw 2643 spot components in 2643 spots read from file 4--X:\rudi003\work\rudi003_03.raw 2617 spot components in 2617 spots read from file 5--X:\rudi003\work\rudi003_04.raw 2655 spot components in 2655 spots read from file 6--X:\rudi003\work\rudi003_05.raw 2642 spot components in 2642 spots read from file 7--X:\rudi003\work\rudi003_06.raw 2625 spot components in 2625 spots read from file 8--X:\rudi003\work\rudi003_07.raw 7645 spot components in 7645 spots read from file 9--X:\rudi003\work\rudi003_08.raw 6830 spot components in 6830 spots read from file 10--X:\rudi003\work\rudi003_09.raw 1961 spot components in 1961 spots read from file 11--X:\rudi003\work\rudi003_10.raw 6620 spot components in 6620 spots read from file 12--X:\rudi003\work\rudi003_11.raw 8994 spot components in 8994 spots read from file 13--X:\rudi003\work\rudi003_12.raw 1963 spot components in 1963 spots read from file 14--X:\rudi003\work\rudi003_13.raw 1968 spot components in 1968 spots read from file 15--X:\rudi003\work\rudi003_14.raw 1999 spot components in 1999 spots read from file 16--X:\rudi003\work\rudi003_15.raw 7712 spot components in 7712 spots read from file 17--X:\rudi003\work\rudi003_16.raw 1981 spot components in 1981 spots read from file 18--X:\rudi003\work\rudi003_17.raw 1997 spot components in 1997 spots read from file 19--X:\rudi003\work\rudi003_18.raw 1997 spot components in 1997 spots read from file 20--X:\rudi003\work\rudi003_19.raw 1981 spot components in 1981 spots read from file 21--X:\rudi003\work\rudi003_20.raw 1907 spot components in 1907 spots read from file 22--X:\rudi003\work\rudi003_21.raw 1926 spot components in 1926 spots read from file 23--X:\rudi003\work\rudi003_22.raw 1764 spot components in 1764 spots read from file 24--X:\rudi003\work\rudi003_23.raw 1980 spot components in 1980 spots read from file 25--X:\rudi003\work\rudi003_24.raw 2020 spot components in 2020 spots read from file 26--X:\rudi003\work\rudi003_25.raw 1816 spot components in 1816 spots read from file 27--X:\rudi003\work\rudi003_26.raw 2055 spot components in 2055 spots read from file 28--X:\rudi003\work\rudi003_27.raw 1782 spot components in 1782 spots read from file 29--X:\rudi003\work\rudi003_28.raw 96296 spot components in 96296 spots written to file X:\rudi003\work\rudi003_0m.raw Computing Reflection File Statistics ========== 04/08/2026 16:44:06 Integration of rudi003 ................................................................................... Statistics for reflections in rudi003_0m.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of lines read (incl comments) = 96296 Number of reflection records read = 96296 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 96296 Number of spot components used = 96296 ................................................................................... Integration of rudi003 Statistics for sample 1 of 1 in rudi003_0m.raw Lattice: P (Primitive) Point group "-1", #1 (internal number) 2 symmetry operators 1 0 0 -1 0 0 0 1 0 0-1 0 0 0 1 0 0-1 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Cell constants are constrained so that consistent sin(theta) is computed for symmetry equivalents. Components in the sample map (* marks current component) Component Wanted A B C Alpha Beta Gamma PointGp Constraints 1.1(1)* Y 12.187 12.801 17.607 94.869 92.179 112.109 -1 Triclinic Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1087 685 734 1086 31.6 241987.62 24.61 10.51 0.204 0.039 4.8 0.159 0.256 0.70 1.3-.07 .04 2.7 .95 .34 32.000 2079 1097 1165 2079 26.3 236581.43 28.81 10.48 0.208 0.066 5.3 0.157 0.251 0.71 .05-.02 .02 1.1 .53 .28 64.000 3040 1431 1518 3040 24.1 190360.39 26.60 10.50 0.218 0.021 7.8 0.169 0.253 0.70 .04 .01 .02 .80 .52 .27 96.000 4306 1811 1877 4306 19.4 168003.21 24.30 10.60 0.249 0.036 7.8 0.189 0.259 0.74 .02-.01 .02 .57 .43 .24 128.000 6443 2205 2287 6443 18.4 178071.58 27.13 10.75 0.267 0.028 10.0 0.209 0.272 0.74 .01-.02 .01 .41 .38 .23 160.000 9382 2734 2809 9382 16.2 175669.39 27.86 10.75 0.293 -0.001 11.5 0.238 0.298 0.79 .02-.00 .01 .26 .29 .22 192.000 12735 3303 3364 12735 14.3 167618.24 27.16 10.78 0.283 0.008 10.3 0.236 0.295 0.80 .04-.01 .01 .18 .23 .22 224.000 14218 2978 3052 14218 13.3 160226.73 26.69 10.78 0.302 -0.010 10.8 0.266 0.361 0.83 .06-.01 .00 .16 .23 .22 256.000 13704 4306 4424 13704 14.5 165045.25 29.45 10.79 0.286 -0.024 11.0 0.265 0.306 0.84-.06-.01-.01 .18 .22 .22 288.000 10998 4471 4604 10998 14.4 169248.15 33.57 10.82 0.290 -0.013 11.4 0.280 0.297 0.75-.05-.01-.01 .22 .26 .22 320.000 7343 3452 3652 7327 17.9 196797.96 39.53 10.78 0.299 0.007 13.4 0.295 0.272 0.71-.02-.01-.00 .35 .29 .26 352.000 4700 2521 2856 4608 20.0 164799.62 36.96 10.71 0.300 0.001 12.9 0.299 0.252 0.69-.03-.02-.01 .56 .36 .30 384.000 2846 1681 2025 2722 24.7 141775.05 32.03 10.70 0.321 -0.011 12.6 0.339 0.246 0.65-.05-.01 .00 .83 .48 .37 416.000 1837 1126 1425 1706 28.8 119184.48 26.64 10.63 0.284 -0.029 10.2 0.303 0.246 0.65-.13-.00 .01 1.3 .75 .45 448.000 1109 671 925 977 34.4 77594.318 15.54 10.59 0.460 -0.219 10.4 0.553 0.302 0.63-.25-.10-.00 1.9 .98 .52 480.000 469 348 433 419 38.6 91372.237 14.52 10.58 0.396 -0.169 10.0 0.423 0.311 0.67-2.1-.22 .03 4.1 1.8 .52 512.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3091 2410 2425 3086 21.2 150475.16 22.50 10.65 0.336 -0.010 8.7 0.301 0.282 0.81-.01 .16-.01 .92 .79 .20 32.000 5514 3848 3877 5504 20.7 150936.99 24.90 10.64 0.300 0.022 9.0 0.264 0.278 0.81 .01 .00-.01 .71 .43 .21 64.000 8397 4770 4864 8355 17.5 171292.97 29.04 10.69 0.300 0.032 10.8 0.267 0.273 0.79-.02-.00-.00 .65 .27 .25 96.000 11857 5489 5638 11804 17.0 177300.87 30.78 10.76 0.294 0.008 11.8 0.268 0.285 0.79 .01-.02 .00 .52 .16 .26 128.000 14802 6343 6676 14695 15.5 182161.41 31.69 10.78 0.283 0.030 12.1 0.257 0.276 0.79 .01-.01 .00 .47 .12 .26 160.000 15727 6221 6782 15622 15.1 182351.57 31.70 10.83 0.272 0.019 11.7 0.245 0.282 0.81 .02-.00 .01 .47 .13 .26 192.000 13690 6007 6598 13583 16.0 177848.60 30.96 10.78 0.266 0.004 11.1 0.235 0.268 0.79 .01 .01 .01 .51 .19 .27 224.000 10018 5163 5644 9951 16.6 167109.53 29.04 10.70 0.264 -0.022 9.8 0.226 0.274 0.78-.00 .01 .01 .56 .27 .25 256.000 7023 4065 4433 6992 18.4 145275.84 25.10 10.64 0.280 -0.069 9.2 0.241 0.283 0.78-.03-.01 .01 .78 .46 .26 288.000 4614 3058 3297 4599 22.1 136554.58 22.15 10.69 0.315 -0.136 8.6 0.267 0.299 0.79-.02-.05 .00 .94 .74 .22 320.000 1563 1240 1308 1559 23.5 126656.04 18.31 10.79 0.331 -0.149 7.1 0.278 0.305 0.77-.12-.65-.02 1.4 1.6 .27 352.000 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 .00 384.000 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 .00 416.000 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 .00 448.000 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 .00 480.000 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 .00 512.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3294 1969 2086 3294 14.0 150628.07 26.21 10.73 0.281 -0.058 9.1 0.240 0.298 0.87-.01 .03 .01 .16 .22 .23 30.000 9905 4144 4342 9905 14.9 154284.82 27.42 10.77 0.270 -0.037 9.2 0.232 0.285 0.82-.01 .02 .01 .18 .24 .23 60.000 15084 5656 5941 15084 14.5 166056.76 28.81 10.81 0.281 -0.024 10.8 0.246 0.279 0.80-.01-.01 .00 .22 .32 .23 90.000 16660 6292 6674 16633 15.2 180771.91 31.58 10.81 0.288 -0.006 12.7 0.266 0.272 0.80 .01-.02 .00 .28 .27 .24 120.000 15817 6175 6589 15733 15.6 177683.22 31.43 10.78 0.284 0.012 11.7 0.254 0.280 0.79 .01-.03 .00 .37 .29 .25 150.000 12816 5871 6258 12709 17.5 172607.40 30.28 10.73 0.296 0.017 11.6 0.266 0.273 0.78 .00-.02 .00 .48 .29 .27 180.000 9799 5309 5667 9676 20.2 167922.29 28.36 10.65 0.292 0.024 10.5 0.258 0.266 0.78-.01-.03 .00 .63 .37 .28 210.000 7199 4456 4757 7076 22.6 167550.48 26.54 10.62 0.275 0.031 8.8 0.236 0.274 0.78-.04-.05 .00 1.1 .55 .29 240.000 3865 2802 2942 3818 25.5 170847.15 24.88 10.60 0.265 0.026 7.7 0.233 0.262 0.74 .11-.02 .01 1.6 .70 .30 270.000 1857 1441 1505 1822 29.9 152919.36 19.95 10.53 0.274 -0.018 6.5 0.244 0.261 0.69-.02 .28 .02 2.0 1.0 .33 300.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 7258 4172 4404 7258 18.9 147558.70 22.14 10.66 0.280 -0.078 7.7 0.218 0.289 0.80 .09-.09 .02 .68 .69 .23 2.000 5938 3478 3881 5888 22.0 130820.67 24.64 10.69 0.321 -0.131 10.0 0.305 0.292 0.74-.18-.11-.01 1.2 .85 .27 3.000 46037 7385 7752 46036 16.3 178012.58 27.66 10.73 0.274 0.023 10.3 0.227 0.306 0.79 .06 .01 .01 .53 .25 .23 4.000 37063 8147 9459 36568 17.0 170422.65 33.69 10.78 0.293 -0.000 12.0 0.285 0.281 0.79-.06-.00-.00 .58 .27 .28 5.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 46038 7220 7601 46028 13.6 177258.41 30.98 10.82 0.287 -0.000 11.9 0.260 0.313 0.80 .00-.00 .00 .18 .11 .23 2.000 5591 2485 3315 5182 24.4 123246.54 28.95 10.71 0.282 0.025 11.0 0.312 0.257 0.77-.11-.02-.00 1.2 .30 .42 3.000 5562 2896 3353 5488 23.1 148271.94 29.68 10.67 0.297 -0.070 11.0 0.303 0.274 0.70-.15-.09-.00 1.2 .80 .29 4.000 4412 2473 2596 4412 17.7 129309.95 22.46 10.70 0.307 -0.123 8.2 0.258 0.311 0.85-.04-.06 .00 .26 .60 .22 5.000 7431 4229 4482 7431 18.4 161211.53 24.02 10.66 0.277 -0.054 9.2 0.213 0.274 0.78 .07-.06 .02 .65 .61 .23 6.000 8980 3796 4044 8979 21.1 211846.96 29.99 10.62 0.229 0.058 8.6 0.174 0.253 0.74 .11-.00 .02 1.0 .31 .27 7.000 7884 4307 4314 7884 20.1 166874.72 24.08 10.67 0.264 0.050 8.4 0.220 0.270 0.78 .06 .02 .01 .65 .43 .23 8.000 4733 2954 2954 4733 16.7 154397.48 26.20 10.66 0.317 0.031 9.2 0.286 0.290 0.87 .01 .00-.01 .21 .32 .18 9.000 5665 3199 3346 5613 20.5 170818.00 35.30 10.70 0.348 -0.022 13.5 0.331 0.262 0.73-.10 .04-.00 .84 .52 .29 10.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.040 11564 5388 5947 11405 20.2 160792.74 27.53 10.74 0.348 -0.084 15.4 0.328 0.279 0.75-.00-.01-.01 .62 .34 .24 18.925 12002 5402 5896 11910 21.1 151252.10 26.17 10.74 0.324 -0.107 14.9 0.310 0.286 0.76 .01-.01-.01 .60 .36 .24 36.810 12023 5747 5866 12015 21.5 148709.63 26.21 10.74 0.324 -0.115 14.5 0.315 0.302 0.77 .00-.01-.02 .59 .37 .23 54.695 11969 5491 5753 11961 21.5 150300.93 26.39 10.73 0.357 -0.118 13.4 0.343 0.298 0.77 .02-.01-.01 .67 .39 .24 72.580 9925 4897 5388 9815 18.4 164228.13 27.99 10.74 0.321 -0.042 10.9 0.296 0.286 0.80 .02-.01-.00 .61 .34 .23 90.465 4122 2521 2707 4008 14.8 173350.70 30.16 10.73 0.264 -0.031 7.7 0.211 0.285 0.82-.02-.02-.00 .69 .38 .23 108.350 2866 1830 1841 2865 14.3 179782.68 31.64 10.74 0.272 0.008 8.7 0.225 0.270 0.88-.00 .01 .01 .60 .39 .24 126.235 2932 1846 1865 2932 13.0 191824.79 32.66 10.75 0.255 0.031 9.1 0.215 0.260 0.88 .00 .00 .03 .60 .38 .28 144.120 2892 1763 1843 2882 12.5 202779.70 33.71 10.75 0.264 0.058 9.9 0.214 0.235 0.74-.02-.00 .02 .55 .33 .27 162.005 2796 1744 1791 2788 10.6 210617.94 34.28 10.75 0.263 0.112 8.6 0.226 0.208 0.64-.01-.01 .04 .51 .34 .27 179.890 2347 1545 1549 2346 10.2 202430.64 32.68 10.77 0.199 0.192 4.3 0.146 0.213 0.66-.00 .00 .05 .58 .34 .29 197.775 2354 1552 1562 2353 12.1 196560.34 32.26 10.76 0.220 0.214 4.7 0.164 0.230 0.71-.00 .00 .04 .62 .37 .29 215.660 2334 1493 1561 2324 10.6 196245.75 32.21 10.76 0.241 0.232 5.2 0.188 0.240 0.73-.03-.03 .03 .61 .38 .27 233.545 2361 1509 1560 2356 10.6 204663.16 33.67 10.77 0.227 0.213 5.9 0.166 0.282 0.91-.01-.02 .04 .52 .36 .27 251.430 2316 1536 1548 2314 10.2 210266.23 34.19 10.77 0.214 0.206 4.9 0.142 0.296 1.06-.01-.00 .02 .58 .34 .27 269.315 2340 1550 1563 2340 12.1 207117.94 33.70 10.77 0.202 0.193 4.7 0.131 0.295 1.14-.01-.02 .05 .77 .46 .28 287.200 2338 1461 1530 2334 10.4 192631.80 31.78 10.77 0.179 0.162 4.0 0.130 0.264 1.03 .00 .00 .03 .63 .36 .31 305.085 2364 1532 1580 2356 12.3 182351.83 30.88 10.75 0.150 0.096 3.4 0.141 0.232 0.84-.03-.02 .02 .59 .36 .32 322.970 2288 1519 1531 2284 12.2 175079.03 29.55 10.74 0.140 0.054 3.0 0.145 0.204 0.70-.00-.05 .02 .73 .51 .29 340.855 2163 1461 1468 2162 11.7 169884.59 29.13 10.73 0.169 0.025 3.5 0.140 0.186 0.55-.02-.02 .02 .65 .42 .30 358.740 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5047 3138 3200 5019 16.3 158221.64 26.36 10.74 0.219 -0.022 7.3 0.208 0.266 0.78 .02-.02-.03 .61 .34 .24 10.000 5440 3423 3592 5338 16.3 163281.34 27.29 10.74 0.221 -0.014 7.6 0.201 0.269 0.76 .00-.02-.02 .57 .31 .24 20.000 4843 3016 3217 4763 18.1 161082.16 27.15 10.74 0.255 -0.018 8.6 0.225 0.272 0.75 .02-.02-.02 .61 .35 .24 30.000 4029 2270 2490 4024 17.5 177470.32 29.33 10.75 0.283 0.034 10.1 0.254 0.246 0.72 .04-.02-.01 .57 .34 .24 40.000 4048 2177 2469 4047 17.6 183155.61 29.86 10.75 0.318 0.035 11.7 0.295 0.236 0.71 .02-.02-.01 .60 .37 .22 50.000 3065 1893 2103 3065 16.8 174973.78 29.50 10.75 0.306 0.059 10.9 0.279 0.234 0.71 .01-.02 .01 .67 .40 .21 60.000 1892 1456 1462 1892 12.6 187755.04 32.00 10.75 0.212 0.102 4.6 0.166 0.233 0.75-.00-.04 .00 .64 .42 .21 70.000 1898 1463 1508 1891 12.9 194578.64 32.17 10.75 0.184 0.078 4.3 0.161 0.244 0.80-.00-.01 .01 .48 .36 .22 80.000 1918 1462 1508 1910 13.1 197167.92 32.97 10.75 0.199 0.103 4.5 0.168 0.238 0.82 .02-.01 .01 .57 .39 .22 90.000 1936 1449 1495 1931 10.5 211364.34 34.18 10.74 0.183 0.107 4.3 0.154 0.233 0.82 .00-.01 .01 .57 .35 .21 100.000 1960 1468 1495 1955 12.6 216809.89 33.81 10.75 0.155 0.100 3.8 0.136 0.236 0.88 .01-.01-.01 .50 .28 .21 110.000 1926 1422 1432 1925 12.2 195223.01 31.66 10.75 0.161 0.096 3.6 0.135 0.238 0.90 .01 .01 .00 .59 .39 .22 120.000 1915 1343 1346 1915 12.3 190847.36 31.38 10.76 0.144 0.094 3.4 0.130 0.231 0.88-.00 .00 .03 .53 .33 .26 130.000 1893 1434 1440 1893 11.8 206039.36 32.78 10.76 0.156 0.112 3.8 0.139 0.224 0.88 .01-.00 .03 .62 .35 .27 140.000 1655 1198 1238 1652 11.3 212752.13 33.91 10.76 0.154 0.117 3.8 0.129 0.213 0.83 .01-.00 .03 .58 .35 .29 150.000 1478 1049 1085 1472 8.6 237029.10 36.69 10.76 0.178 0.162 4.5 0.138 0.195 0.75-.05-.01 .01 .55 .35 .25 160.000 1454 1025 1071 1449 9.1 222403.07 35.07 10.75 0.185 0.173 4.5 0.151 0.181 0.65-.03-.02 .04 .47 .33 .28 170.000 1418 1015 1033 1414 8.0 228819.18 35.46 10.77 0.198 0.191 4.8 0.164 0.192 0.65-.00-.01 .05 .49 .38 .26 180.000 1420 1019 1023 1419 10.8 186272.43 30.98 10.76 0.264 0.102 8.1 0.199 0.255 0.71 .02 .00 .05 .53 .28 .26 190.000 1459 1056 1057 1459 13.2 185695.16 31.48 10.75 0.310 0.099 9.7 0.235 0.255 0.66-.02 .00 .04 .60 .37 .30 200.000 1478 1073 1075 1477 15.7 177923.97 30.87 10.74 0.302 0.114 8.9 0.240 0.265 0.70-.01 .01 .03 .62 .36 .27 210.000 1461 1037 1056 1460 14.2 178032.33 30.98 10.74 0.327 0.112 9.2 0.263 0.275 0.68-.02-.02 .04 .74 .45 .28 220.000 1879 1331 1375 1873 21.1 157043.99 28.84 10.74 0.485 -0.053 21.0 0.408 0.347 0.74-.02-.02 .01 .60 .38 .26 230.000 2174 1484 1534 2169 28.4 136905.71 26.86 10.74 0.603 -0.211 29.0 0.555 0.408 0.81-.04-.01 .02 .66 .44 .26 240.000 2177 1600 1628 2175 28.9 146730.06 28.50 10.74 0.598 -0.209 31.8 0.518 0.433 0.86-.01-.01 .02 .54 .36 .27 250.000 2202 1666 1680 2200 28.6 144221.72 28.38 10.75 0.537 -0.181 28.9 0.466 0.416 0.88-.05-.01 .01 .70 .44 .27 260.000 2152 1680 1685 2151 28.0 145938.45 28.09 10.74 0.585 -0.222 31.1 0.503 0.416 0.89 .01-.00 .02 .60 .38 .27 270.000 2161 1695 1700 2161 28.2 144706.53 28.14 10.74 0.584 -0.245 27.4 0.504 0.412 0.86-.01-.02 .02 .84 .50 .27 280.000 2391 1830 1889 2382 25.3 150730.15 28.32 10.74 0.503 -0.187 22.1 0.432 0.390 0.85-.00-.00 .02 .68 .39 .28 290.000 3506 2473 2815 3430 19.9 142852.58 25.98 10.74 0.388 -0.116 12.5 0.365 0.319 0.80-.03 .00 .00 .72 .38 .28 300.000 2811 1785 2170 2705 14.3 143584.93 25.59 10.73 0.238 0.016 6.0 0.221 0.297 0.90 .01 .00-.01 .62 .34 .29 310.000 2858 1810 2170 2804 15.1 153151.64 27.01 10.73 0.221 -0.019 6.0 0.213 0.277 0.80-.01-.01-.00 .70 .40 .29 320.000 2813 2060 2220 2805 15.4 143162.25 25.38 10.72 0.238 -0.077 6.1 0.237 0.288 0.80-.01-.02-.00 .73 .38 .26 330.000 5159 3538 3593 5156 17.1 163351.77 27.37 10.74 0.286 -0.067 10.5 0.275 0.272 0.76-.01-.01-.00 .60 .40 .26 340.000 5390 3527 3548 5387 17.4 160590.35 26.99 10.73 0.269 -0.059 8.9 0.257 0.267 0.74 .01-.01-.00 .60 .34 .25 350.000 4990 3126 3142 4982 17.7 150790.31 25.39 10.73 0.250 -0.076 8.5 0.235 0.265 0.74-.00-.01-.01 .65 .37 .27 360.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3489 1940 1940 3489 11.2 319045.64 49.69 10.75 0.413 0.157 21.4 0.361 0.236 0.73 .02-.01 .03 .35 .25 .24 0.062 4138 3539 3691 4137 24.9 82478.880 18.78 10.67 1.181 -1.115 27.1 1.004 0.773 0.83 .01-.01 .00 .67 .39 .25 0.123 5325 4708 5023 5319 11.8 183946.35 29.89 10.75 0.192 0.179 3.6 0.115 0.229 0.88-.06-.01 .07 .63 .38 .42 0.185 5461 4119 4679 5325 15.4 139379.42 24.12 10.73 0.173 -0.026 3.0 0.163 0.300 0.85-.03 .00-.00 .69 .36 .32 0.246 5610 3759 4284 5426 16.4 121405.96 21.98 10.71 0.177 -0.140 2.8 0.155 0.265 0.77-.03 .01-.03 .71 .34 .26 0.308 5135 4243 4647 5005 14.5 157605.23 26.01 10.74 0.167 0.019 3.1 0.148 0.287 0.77-.00-.02-.02 .69 .37 .22 0.369 5433 4244 4247 5432 11.8 219765.44 31.52 10.76 0.160 0.140 3.8 0.225 0.231 0.77 .07-.03 .01 .62 .40 .18 0.431 4105 3741 3890 4057 11.9 156655.53 30.59 10.74 0.164 0.004 3.4 0.112 0.220 0.71-.01-.00 .00 .51 .44 .19 0.492 4221 3337 3417 4197 11.0 176263.15 31.50 10.75 0.188 0.149 4.1 0.131 0.297 0.93-.02-.02-.00 .43 .36 .21 0.554 4114 3705 3946 4114 11.4 183838.85 33.27 10.75 0.192 0.068 4.3 0.159 0.218 0.71-.04 .00 .00 .58 .36 .18 0.615 4136 3896 3998 4136 10.0 193301.24 35.25 10.77 0.231 0.169 5.5 0.120 0.264 0.83-.05-.04-.01 .55 .38 .18 0.677 5456 4807 5134 5441 13.0 157504.50 28.59 10.74 0.177 0.059 3.2 0.106 0.231 0.76-.06-.01 .04 .63 .39 .30 0.738 5012 4335 4659 5011 12.3 181014.96 29.19 10.76 0.157 0.093 3.2 0.108 0.251 0.89-.03-.02 .02 .68 .39 .30 0.800 5534 3754 3986 5534 12.1 214263.34 31.04 10.76 0.202 0.164 4.6 0.206 0.211 0.69 .04-.02-.01 .57 .33 .20 0.861 4654 4319 4327 4654 10.2 228903.81 33.85 10.77 0.221 0.209 5.9 0.175 0.240 0.82 .08 .01 .01 .64 .32 .19 0.923 4740 3490 3698 4740 12.4 203966.49 30.25 10.75 0.176 0.122 4.1 0.193 0.230 0.80 .05-.01-.03 .60 .35 .27 0.984 4697 3247 3535 4697 13.5 193022.60 28.85 10.75 0.168 0.112 3.6 0.207 0.243 0.77 .03-.02-.01 .49 .30 .19 1.046 4795 3502 3509 4795 12.8 196390.03 29.11 10.76 0.134 0.017 3.1 0.134 0.287 0.89 .02-.01-.01 .54 .33 .21 1.107 4719 3771 4020 4719 20.5 144128.58 24.36 10.76 0.369 -0.233 10.7 0.303 0.333 0.81 .02-.01 .02 .57 .32 .27 1.169 5522 4152 4306 5522 76.2 4356.369 1.68 10.6934.061-40.177 90.332.63411.902 0.71 .01-.01-.02 .87 .53 .29 1.230 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2689 1475 1475 2689 4.5 405061.39 55.04 10.80 0.292 0.290 12.7 0.260 0.189 0.73 .01-.01 .04 .24 .17 .24 2.000 2769 2638 2638 2769 35.1 29214.652 8.90 10.61 6.177 -6.246 53.2 5.154 2.365 0.81 .05-.01 .01 .69 .42 .22 3.000 8758 6722 7230 8749 12.8 166299.86 28.10 10.74 0.174 0.110 3.2 0.113 0.245 0.83-.06-.01 .05 .63 .38 .39 4.000 2643 2281 2643 2550 15.8 142161.54 24.13 10.74 0.191 0.020 3.2 0.215 0.347 0.99-.02 .01-.02 .72 .36 .26 5.000 2617 2269 2617 2535 16.0 130051.51 23.03 10.72 0.165 -0.128 2.7 0.139 0.225 0.70-.01-.01-.03 .63 .30 .24 6.000 2655 2292 2655 2568 15.7 123188.61 22.22 10.71 0.168 -0.124 2.8 0.145 0.313 0.78-.03 .01-.04 .77 .36 .26 7.000 2642 2272 2642 2544 16.9 114765.90 21.04 10.72 0.178 -0.146 2.7 0.179 0.251 0.69-.02 .00-.03 .71 .35 .26 8.000 2625 2270 2625 2537 15.9 135290.42 23.57 10.73 0.201 -0.065 3.3 0.205 0.319 0.84-.04-.02-.02 .71 .35 .24 9.000 7645 4789 4793 7644 11.7 217578.27 31.43 10.76 0.160 0.139 3.7 0.193 0.232 0.76 .07-.02 .01 .62 .42 .18 10.000 6830 6287 6514 6758 11.6 157834.69 31.49 10.74 0.180 0.063 3.7 0.093 0.259 0.83-.03-.01 .00 .45 .39 .20 11.000 1961 1764 1961 1961 11.7 215272.51 30.68 10.75 0.237 0.224 5.5 0.293 0.253 0.86 .02-.01-.02 .46 .27 .19 12.000 6620 6193 6264 6620 10.3 189079.57 35.48 10.76 0.191 0.106 4.6 0.108 0.245 0.80-.05-.02 .00 .59 .39 .17 13.000 8994 6860 7384 8978 12.8 156548.09 28.42 10.74 0.181 0.052 3.3 0.102 0.260 0.83-.07-.01 .04 .65 .39 .32 14.000 1963 1758 1961 1963 12.7 197989.58 28.81 10.78 0.141 0.116 3.1 0.137 0.217 0.74 .05-.03-.01 .62 .36 .22 15.000 1968 1768 1965 1968 12.7 194759.02 29.02 10.74 0.145 0.048 3.4 0.134 0.191 0.63 .03-.02-.02 .49 .29 .19 16.000 1999 1854 1999 1999 13.4 211748.45 30.05 10.76 0.202 0.179 4.3 0.259 0.238 0.77 .03-.02-.02 .62 .34 .22 17.000 7712 6076 6090 7712 10.6 228231.01 33.76 10.77 0.214 0.197 5.6 0.182 0.220 0.78 .07 .00 .01 .66 .35 .20 18.000 1981 1781 1981 1981 11.6 215028.76 30.37 10.75 0.211 0.200 4.8 0.252 0.243 0.78 .05-.03-.07 .58 .34 .32 19.000 1997 1796 1996 1997 12.9 182356.16 28.03 10.75 0.152 0.037 3.3 0.130 0.198 0.66 .01-.00-.01 .47 .29 .22 20.000 1997 1852 1996 1997 12.2 214974.24 31.03 10.75 0.212 0.193 4.8 0.284 0.270 0.90 .03-.02-.01 .48 .28 .19 21.000 1981 1788 1981 1981 15.3 175534.03 26.68 10.75 0.125 0.025 2.6 0.128 0.223 0.64 .04-.02-.01 .48 .32 .20 22.000 1907 1904 1905 1907 11.4 203882.21 29.91 10.76 0.114 0.049 2.7 0.151 0.270 0.81 .03-.01-.01 .52 .32 .21 23.000 1926 1921 1925 1926 11.8 206151.44 29.92 10.76 0.123 0.094 2.9 0.104 0.304 0.99 .04-.03-.00 .52 .30 .19 24.000 1764 1760 1763 1764 15.8 168463.16 26.90 10.76 0.188 -0.163 4.0 0.152 0.261 0.89-.06 .01-.01 .61 .37 .22 25.000 1980 1839 1978 1980 12.7 187621.99 27.81 10.77 0.145 0.063 3.1 0.124 0.249 0.76 .02-.04 .04 .52 .29 .33 26.000 2020 1817 2020 2020 26.7 102074.15 19.53 10.75 0.782 -0.730 17.3 0.612 0.555 0.88 .05-.00-.01 .58 .31 .22 27.000 1816 1814 1816 1816 62.7 8243.546 2.75 10.7019.515-21.356 69.221.836 5.154 0.53-.06-.00 .01 .86 .54 .27 28.000 2055 1903 2054 2055 78.0 3151.936 1.29 10.6845.038-54.186 88.340.11016.574 0.86 .11-.04-.03 .91 .57 .28 29.000 1782 1780 1781 1782 87.3 1891.756 0.80 10.6962.497-93.161111.756.48817.782 0.60-.03 .01-.02 .81 .48 .30 30.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5926 3130 3427 5860 99.5 -73.323 -0.02 10.6616.000-437.693 14.515.508 9.718 0.77 .03-.02 .01 1.2 .66 .35 0.100 3044 1911 2089 3012 94.5 2339.163 0.72 10.6711.194-12.652 14.010.620 5.731 0.79 .00 .00 .01 .96 .55 .35 0.200 3093 1974 2162 3063 86.4 4679.682 1.41 10.68 7.449 -7.291 15.7 7.055 3.616 0.81-.01-.02 .01 .96 .55 .35 0.300 3449 2170 2383 3416 64.9 10163.581 2.89 10.69 3.246 -3.018 12.7 2.969 1.488 0.78-.01-.00 .02 .95 .53 .37 0.400 4494 2870 3151 4448 34.5 32221.512 7.74 10.70 0.934 -0.666 10.9 0.856 0.545 0.83-.01-.02 .01 .85 .50 .32 0.500 7664 4324 4788 7582 11.1 80421.247 15.04 10.72 0.385 -0.115 8.3 0.351 0.336 0.86-.00-.02 .00 .70 .42 .26 0.600 14067 6090 6655 13972 2.5 136487.87 22.03 10.74 0.283 -0.003 8.4 0.260 0.300 0.85-.01-.01-.01 .59 .34 .23 0.700 16457 6259 6793 16358 0.4 185880.77 28.69 10.76 0.269 0.017 10.4 0.240 0.277 0.80-.01-.00-.00 .47 .29 .22 0.800 26034 6306 6709 25975 0.0 246111.94 36.50 10.77 0.230 0.048 9.6 0.204 0.276 0.80 .00-.01 .00 .34 .27 .22 0.900 12068 3844 3972 12064 0.0 344354.90 50.24 10.78 0.222 0.074 13.7 0.194 0.251 0.77 .00-.01 .01 .20 .20 .22 1.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 79298 8384 9378 79068 15.3 181150.65 32.07 10.76 0.281 0.002 11.7 0.249 0.300 0.80-.00-.00 .00 .36 .23 .24 0.050 2613 1936 2189 2567 23.4 109776.04 19.68 10.68 0.314 -0.016 7.5 0.284 0.289 0.86-.01-.00-.00 .79 .45 .29 0.100 1642 1301 1466 1610 24.1 128448.88 22.14 10.68 0.279 -0.023 6.3 0.248 0.272 0.79 .04-.02-.00 .93 .50 .32 0.150 1810 1430 1597 1781 22.9 144632.38 24.08 10.68 0.250 -0.030 6.6 0.236 0.273 0.78-.00-.01 .01 .79 .45 .35 0.200 1733 1374 1522 1690 21.8 152543.63 25.34 10.70 0.271 0.035 6.7 0.250 0.253 0.72 .01-.02-.00 .83 .52 .30 0.250 1442 1176 1297 1412 26.8 103094.10 17.11 10.67 0.324 -0.023 6.9 0.301 0.274 0.71-.08-.06 .01 1.2 .68 .35 0.300 1358 1080 1227 1326 29.0 90032.028 13.60 10.65 0.364 -0.056 6.3 0.339 0.287 0.81-.04-.05 .00 1.3 .73 .31 0.350 1450 1192 1310 1422 26.8 92755.982 13.22 10.66 0.323 -0.003 5.6 0.280 0.284 0.81-.05-.08-.00 1.2 .75 .30 0.400 1331 1105 1216 1301 27.3 107315.21 13.73 10.66 0.325 -0.047 5.2 0.303 0.277 0.75 .01-.09 .01 1.6 .87 .30 0.450 1312 1085 1192 1297 27.7 96131.643 11.58 10.67 0.365 -0.034 4.6 0.325 0.302 0.86-.01-.07 .00 1.5 .82 .26 0.500 1313 1089 1179 1292 29.0 110920.20 12.41 10.68 0.317 0.047 4.2 0.285 0.277 0.82 .07-.09-.01 1.9 1.1 .33 0.550 994 853 925 984 26.7 151437.30 15.78 10.69 0.338 -0.014 6.5 0.306 0.284 0.78 .11-.09-.00 2.1 1.2 .30 0.600 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 0.650 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 0.700 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 0.750 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 0.800 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 0.850 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 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 0.950 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 1.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 7160 4555 4830 7126 26.1 109690.35 21.76 10.72 0.324 -0.053 9.4 0.297 0.293 0.78 .01-.01 .01 .59 .41 .26 0.050 5891 3999 4278 5857 21.5 129086.14 24.54 10.73 0.287 -0.022 8.6 0.263 0.293 0.80 .00-.01 .02 .63 .40 .27 0.100 5116 3587 3786 5090 17.4 148169.61 27.03 10.74 0.276 0.001 9.3 0.245 0.273 0.78-.01-.01 .02 .55 .36 .28 0.150 4663 3364 3544 4646 13.6 173195.82 29.11 10.75 0.272 0.002 10.2 0.246 0.268 0.77-.00-.02 .01 .47 .30 .28 0.200 3584 2725 2878 3563 11.0 190758.24 30.51 10.75 0.257 0.009 9.8 0.230 0.261 0.76-.01-.02 .02 .64 .34 .28 0.250 3890 2920 3064 3879 9.8 215965.04 32.65 10.76 0.253 0.025 10.3 0.222 0.268 0.79 .00-.02 .01 .54 .36 .28 0.300 3788 2792 2956 3767 12.7 210638.85 32.90 10.76 0.275 0.011 13.0 0.251 0.273 0.78 .00-.02 .00 .66 .36 .27 0.350 3796 2864 3042 3771 15.7 199962.71 31.28 10.75 0.269 0.026 11.2 0.232 0.273 0.80-.00-.01-.02 .66 .40 .26 0.400 4525 3310 3534 4490 18.0 172429.83 29.05 10.74 0.303 -0.006 11.9 0.261 0.283 0.79 .03-.01-.04 .69 .36 .24 0.450 5858 3918 4169 5822 13.0 165735.63 27.93 10.75 0.338 -0.067 14.0 0.293 0.288 0.77 .00-.01-.03 .52 .30 .23 0.500 7670 4564 4887 7609 12.8 188200.46 30.55 10.75 0.296 -0.036 12.8 0.267 0.285 0.78-.02-.02 .01 .59 .31 .21 0.550 4338 3178 3421 4310 21.3 174317.19 29.38 10.73 0.278 0.015 9.8 0.239 0.276 0.80-.04-.01 .02 .67 .38 .24 0.600 3751 2782 2972 3721 17.4 229160.03 35.46 10.75 0.260 0.055 11.3 0.230 0.267 0.80-.01-.01 .01 .68 .34 .25 0.650 3502 2570 2752 3476 12.5 239077.37 36.48 10.76 0.268 0.055 12.4 0.238 0.254 0.78-.01-.01 .01 .59 .35 .25 0.700 3055 2363 2500 3038 10.4 222925.55 33.74 10.76 0.256 0.032 11.4 0.229 0.283 0.84 .01-.01-.00 .80 .46 .26 0.750 3954 2928 3099 3943 11.8 203818.70 32.50 10.76 0.262 0.027 10.6 0.229 0.263 0.77-.00-.00-.00 .57 .36 .26 0.800 4642 3326 3530 4619 15.2 179643.27 30.13 10.75 0.269 0.016 10.6 0.244 0.270 0.79 .02-.00-.01 .60 .37 .25 0.850 5421 3743 3979 5397 19.1 157662.19 28.31 10.74 0.269 0.026 9.1 0.239 0.270 0.77 .00-.00-.00 .66 .40 .24 0.900 5994 4028 4299 5961 23.3 126055.06 24.55 10.73 0.321 -0.034 10.6 0.285 0.283 0.77 .01-.00 .01 .68 .42 .26 0.950 5698 3872 4139 5665 26.4 103260.37 20.46 10.72 0.334 -0.060 9.9 0.302 0.306 0.81 .01-.01 .01 .61 .42 .26 1.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1510 1384 1426 1510 60.0 6043.458 3.07 10.7921.157-21.625 77.118.216 7.914 0.91 .01-.01 .01 .23 .11 .33 2445.529 6601 4373 4515 6601 31.0 39528.857 11.52 10.80 1.722 -1.515 32.3 1.586 0.725 0.75 .00-.00 .02 .23 .14 .29 4891.059 27294 6921 7452 27284 15.3 85795.617 18.17 10.80 0.334 -0.093 7.9 0.293 0.366 0.80 .00-.00 .00 .25 .15 .25 9782.117 31096 7958 8846 30940 13.9 168213.08 27.40 10.75 0.249 0.027 7.6 0.221 0.333 0.82 .00-.00-.00 .40 .25 .24 19564.234 19403 7361 8160 19198 15.4 234844.34 34.15 10.69 0.229 0.064 7.6 0.201 0.283 0.82-.02-.01 .00 .64 .41 .25 39128.469 8087 4102 4587 7956 19.1 326143.62 41.65 10.64 0.221 0.075 9.5 0.197 0.264 0.77-.02-.05 .01 1.1 .70 .29 78256.938 2066 1306 1470 2022 23.8 518898.46 54.69 10.62 0.209 0.128 11.4 0.189 0.237 0.68 .24-.14 .02 2.3 1.2 .30 156513.875 202 160 165 202 20.3 900234.53 100.75 10.68 0.246 0.184 33.6 0.223 0.206 0.56 .19-.05-.01 1.8 1.2 .23 313027.750 32 21 21 32 0.0 1727307.6 296.81 10.73 0.219 0.190 56.1 0.160 0.266 0.76 .02 .01-.05 .24 .14 .16 626055.500 5 3 4 5 0.0 2689082.2 467.35 10.85 0.256 0.236 92.2 0.199 0.121 0.34-.01 .07-.03 .15 .10 .21 1252111.0 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) BgndCts # 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 1.213 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 2.425 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 3.638 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 4.851 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 6.064 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 7.276 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 8.489 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 9.702 85588 8639 10130 85042 18.6 147305.88 25.38 10.71 0.297 -0.032 10.0 0.261 0.341 0.80 .00-.01 .00 .65 .39 .26 10.914 10708 3570 3666 10708 5.5 350365.99 56.08 11.01 0.239 0.106 17.3 0.225 0.237 0.78-.00-.01 .00 .13 .14 .21 12.127 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 1417 888 1183 1311 45.7 28106.473 5.22 10.59 0.463 -0.271 2.6 0.547 0.374 0.80-2.6-.26 .00 3.2 1.7 .53 -1.380 228 184 225 218 41.7 29807.699 5.45 10.59 0.747 -0.382 3.9 0.822 0.388 0.62-1.3-.05-.01 1.3 .79 .39 -1.260 285 229 280 275 47.0 33548.079 6.37 10.60 0.439 -0.204 2.9 0.449 0.336 0.87-1.2 .02 .00 1.2 .74 .33 -1.140 416 342 405 402 41.1 31051.009 5.98 10.61 0.506 -0.262 3.3 0.546 0.370 0.80-1.1-.07-.03 1.1 .67 .39 -1.020 510 425 491 491 41.2 36653.431 6.91 10.62 0.390 -0.135 2.8 0.409 0.337 0.85-.96-.09 .02 .96 .64 .37 -0.900 621 522 589 611 39.1 34527.447 6.71 10.63 0.435 -0.206 3.5 0.428 0.329 0.80-.84-.11-.02 .84 .57 .35 -0.780 918 740 844 901 42.0 39557.860 7.87 10.64 0.402 -0.122 3.6 0.356 0.361 0.97-.72-.06 .00 .72 .55 .37 -0.660 1307 1050 1168 1285 38.0 41586.957 8.38 10.66 0.405 -0.163 3.9 0.397 0.329 0.86-.59-.05-.01 .60 .42 .35 -0.540 1806 1437 1567 1792 36.7 41782.765 8.73 10.67 0.451 -0.214 4.9 0.432 0.351 0.86-.48-.05 .01 .48 .38 .31 -0.420 3164 2287 2491 3143 30.8 48806.454 10.42 10.70 0.404 -0.164 5.0 0.360 0.347 0.88-.36-.03-.01 .36 .31 .27 -0.300 5865 3800 4034 5842 21.2 83470.128 16.55 10.72 0.325 -0.075 6.6 0.268 0.306 0.84-.23-.03-.01 .24 .22 .24 -0.180 16315 6183 6483 16300 11.0 207806.06 34.46 10.77 0.248 0.042 10.3 0.217 0.270 0.79-.11-.01-.00 .12 .15 .20 -0.060 29422 6532 6857 29408 7.7 245931.01 39.87 10.78 0.273 0.007 14.8 0.242 0.282 0.79-.00 .00 .00 .04 .13 .19 0.060 17426 5928 6248 17402 10.6 211088.96 32.18 10.77 0.271 0.026 12.5 0.245 0.273 0.78 .11 .01 .01 .12 .14 .22 0.180 6175 3995 4243 6151 21.4 100098.11 19.25 10.72 0.395 -0.119 11.2 0.367 0.326 0.82 .23 .01 .02 .23 .22 .27 0.300 3063 2272 2441 3044 30.2 61126.136 12.96 10.69 0.493 -0.235 8.4 0.460 0.387 0.86 .36 .02 .01 .36 .31 .30 0.420 1813 1459 1605 1786 35.4 56558.815 11.57 10.68 0.408 -0.132 5.3 0.370 0.328 0.78 .48 .02 .00 .48 .39 .32 0.540 1144 940 1042 1132 37.4 46418.463 9.18 10.66 0.501 -0.234 6.1 0.452 0.369 0.90 .59 .02 .01 .60 .48 .36 0.660 895 739 839 877 40.9 53112.944 10.17 10.65 0.444 -0.128 5.3 0.425 0.331 0.74 .72 .02 .01 .72 .57 .39 0.780 611 507 580 594 39.0 46066.500 8.65 10.63 0.363 -0.089 3.5 0.329 0.336 0.89 .84 .01 .02 .84 .57 .41 0.900 497 413 480 485 40.4 43332.596 7.65 10.62 0.468 -0.164 4.1 0.480 0.315 0.80 .96-.01-.01 .96 .63 .38 1.020 420 344 409 405 47.4 38316.179 6.95 10.60 0.461 -0.133 3.2 0.446 0.349 0.88 1.1 .00 .02 1.1 .69 .45 1.140 276 231 268 267 51.4 31801.126 5.85 10.59 0.561 -0.216 4.1 0.529 0.358 0.77 1.2 .07-.03 1.2 .68 .36 1.260 265 218 260 253 48.3 27221.302 4.70 10.60 0.461 -0.185 2.4 0.444 0.331 0.79 1.3-.11-.03 1.3 .96 .43 1.380 1437 995 1209 1375 50.9 31411.523 4.68 10.56 0.563 -0.268 4.8 0.565 0.402 0.84 2.6-.13 .03 3.0 1.5 .51 1.500 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 655 523 613 633 48.4 32691.432 4.97 10.69 0.489 -0.254 2.8 0.474 0.362 0.78-.39-2.5-.05 4.0 2.9 .52 -1.380 129 116 129 125 41.1 51903.259 8.33 10.68 0.549 -0.318 6.3 0.513 0.331 0.68-.11-1.3-.09 2.0 1.3 .31 -1.260 130 113 129 128 42.3 40567.573 6.52 10.64 0.546 -0.275 4.8 0.549 0.311 0.69-.01-1.2-.00 1.9 1.2 .59 -1.140 226 198 223 221 40.3 37814.127 6.51 10.64 0.533 -0.260 4.1 0.504 0.329 0.70-.12-1.1 .01 1.7 1.1 .38 -1.020 310 276 302 308 41.0 46680.449 8.13 10.66 0.404 -0.165 4.1 0.380 0.313 0.89-.02-.96-.02 1.6 .96 .34 -0.900 377 325 366 372 42.7 45675.463 8.33 10.64 0.423 -0.195 4.2 0.430 0.332 0.80-.03-.84 .01 1.4 .84 .40 -0.780 549 493 538 540 37.2 44794.707 8.56 10.64 0.478 -0.279 5.6 0.443 0.333 0.76 .04-.72-.01 1.2 .72 .34 -0.660 789 705 758 778 38.8 52878.974 10.02 10.64 0.391 -0.170 4.9 0.347 0.347 0.86-.06-.59-.01 .97 .60 .30 -0.540 1222 1053 1144 1205 33.1 57763.109 11.43 10.65 0.444 -0.237 6.7 0.372 0.375 0.86-.01-.48 .00 .85 .48 .33 -0.420 2330 1877 2024 2308 33.0 67365.701 13.54 10.66 0.397 -0.162 6.8 0.345 0.347 0.85-.02-.35-.03 .73 .36 .28 -0.300 4966 3485 3766 4920 26.5 76998.059 15.60 10.68 0.401 -0.156 8.9 0.357 0.329 0.83-.02-.23-.02 .52 .23 .27 -0.180 16503 6838 7372 16414 15.9 150723.99 26.69 10.74 0.320 -0.018 12.2 0.289 0.282 0.80-.01-.11-.01 .32 .11 .24 -0.060 42412 7870 8584 42284 9.2 238033.37 37.09 10.79 0.256 0.033 12.6 0.232 0.275 0.80 .00-.00-.00 .21 .03 .22 0.060 14631 6466 6948 14557 17.4 164391.05 29.13 10.73 0.276 -0.011 9.8 0.228 0.291 0.79 .02 .11 .03 .32 .11 .25 0.180 4808 3361 3608 4781 26.6 77043.698 15.73 10.68 0.383 -0.135 7.6 0.325 0.341 0.87 .02 .23 .03 .48 .23 .30 0.300 2185 1767 1908 2163 33.0 50656.290 10.39 10.65 0.468 -0.236 6.1 0.416 0.353 0.84 .05 .35 .02 .71 .36 .30 0.420 1224 1037 1130 1209 35.4 44118.301 8.88 10.63 0.593 -0.344 7.7 0.569 0.378 0.81 .08 .47 .04 .82 .48 .34 0.540 745 657 709 738 37.9 35597.197 7.11 10.64 0.569 -0.331 5.1 0.556 0.375 0.78 .01 .60 .02 1.0 .60 .35 0.660 556 472 527 548 40.3 33500.603 6.71 10.64 0.550 -0.302 4.7 0.528 0.404 0.89-.02 .72 .03 1.2 .72 .35 0.780 357 313 343 354 40.9 27510.081 5.58 10.65 0.817 -0.572 10.3 0.820 0.539 0.82 .03 .84 .05 1.5 .84 .31 0.900 281 249 274 278 43.1 28436.542 5.43 10.63 0.679 -0.454 4.9 0.698 0.421 0.81 .17 .96-.01 1.4 .96 .37 1.020 220 199 217 217 48.6 24492.430 4.56 10.63 0.758 -0.541 3.8 0.792 0.392 0.69 .19 1.1 .05 1.8 1.1 .39 1.140 151 138 147 147 42.4 26276.909 4.86 10.61 0.897 -0.671 5.7 0.869 0.554 0.97 .28 1.2 .10 2.0 1.2 .44 1.260 115 100 111 111 46.1 27540.340 4.85 10.62 1.136 -0.799 4.6 0.952 0.786 1.15-.02 1.3 .01 2.0 1.3 .41 1.380 425 369 408 411 52.7 25443.679 4.05 10.62 0.810 -0.531 3.9 0.815 0.420 0.70-.09 2.1 .06 3.6 2.3 .48 1.500 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 73 48 73 61 37.0 41874.722 8.37 10.62 0.244 0.043 1.9 0.303 0.222 0.72 .14-.01-1.8 1.3 .72 1.8 -1.380 29 20 29 28 44.8 43804.062 7.92 10.63 0.295 0.003 2.4 0.410 0.218 0.59 .01-.13-1.3 1.0 .36 1.3 -1.260 46 33 46 43 28.3 45322.315 8.76 10.67 0.403 -0.204 4.1 0.444 0.314 0.73 .07 .03-1.2 .77 .26 1.2 -1.140 59 44 59 59 22.0 77482.187 14.79 10.71 0.269 -0.009 5.6 0.240 0.338 1.03-.14-.06-1.1 1.9 .44 1.1 -1.020 115 98 115 114 34.8 66578.128 13.18 10.72 0.460 -0.282 11.8 0.413 0.392 0.98 .16-.16-.96 1.3 .95 .96 -0.900 204 179 202 199 26.5 119981.92 20.73 10.72 0.482 -0.277 15.8 0.539 0.315 0.68-.41-.39-.84 3.0 1.8 .84 -0.780 359 319 351 355 24.5 163348.08 26.37 10.74 0.322 -0.130 15.4 0.342 0.288 0.76-.03-.13-.72 1.8 1.1 .72 -0.660 664 586 641 657 32.4 151433.69 26.30 10.74 0.332 -0.165 15.3 0.327 0.353 0.81-.11-.11-.59 1.7 1.1 .59 -0.540 1509 1249 1355 1493 37.8 138085.76 27.28 10.74 0.318 -0.105 13.9 0.299 0.310 0.76-.12-.10-.47 1.3 .82 .47 -0.420 3353 2514 2712 3319 35.3 91379.288 20.08 10.72 0.422 -0.176 13.2 0.394 0.333 0.78-.01-.06-.35 1.0 .64 .35 -0.300 7678 4635 5096 7611 25.9 98156.605 20.09 10.72 0.398 -0.160 12.2 0.371 0.332 0.80 .01-.04-.23 .72 .42 .23 -0.180 18275 7109 7681 18193 14.2 170998.53 28.73 10.74 0.288 -0.012 11.4 0.264 0.283 0.80-.00-.03-.11 .38 .22 .12 -0.060 33902 7668 8302 33811 8.7 215102.26 32.97 10.76 0.246 0.046 9.8 0.219 0.275 0.80 .00-.01-.00 .23 .13 .03 0.060 16635 6869 7376 16533 14.8 178629.72 29.76 10.74 0.285 0.002 10.4 0.239 0.283 0.80 .00 .01 .11 .41 .23 .11 0.180 6545 4105 4402 6509 29.3 99795.350 21.13 10.72 0.413 -0.106 11.6 0.364 0.321 0.79-.01 .03 .23 .72 .44 .23 0.300 3016 2233 2393 2981 36.9 122343.15 26.27 10.72 0.346 -0.027 11.1 0.298 0.290 0.73 .03 .02 .35 1.0 .61 .35 0.420 1413 1175 1252 1399 40.3 133584.98 26.79 10.73 0.298 -0.007 11.6 0.270 0.277 0.77 .00-.02 .47 1.3 .75 .47 0.540 796 711 752 788 29.9 156170.25 27.87 10.74 0.276 -0.005 10.5 0.237 0.283 0.81 .05 .00 .60 1.4 .79 .60 0.660 590 523 547 581 18.0 157319.71 27.06 10.73 0.296 0.053 9.5 0.236 0.264 0.78 .04 .00 .72 1.6 .75 .72 0.780 336 312 327 331 22.6 134237.31 24.38 10.74 0.259 0.106 8.3 0.175 0.253 0.77 .06-.02 .83 1.6 .93 .83 0.900 182 165 178 180 25.3 64867.909 13.16 10.73 0.288 0.029 5.2 0.219 0.288 0.89-.09-.06 .96 1.6 1.1 .96 1.020 133 122 131 131 27.1 47683.137 9.90 10.72 0.283 -0.039 2.7 0.266 0.260 0.74 .10-.16 1.1 1.6 1.2 1.1 1.140 72 69 71 72 34.7 37307.228 8.54 10.74 0.254 -0.019 2.0 0.202 0.323 0.98 .07-.15 1.2 1.2 1.2 1.2 1.260 61 54 61 58 32.8 30502.326 7.77 10.73 0.184 0.037 1.4 0.184 0.244 1.03 .15-.35 1.3 1.3 1.7 1.3 1.380 251 183 239 244 56.6 15456.172 4.82 10.67 0.286 -0.014 1.1 0.284 0.290 0.88 .04-.06 2.0 1.5 .64 2.0 1.500 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 546 0 546 0 29.1 39583.531 9.82 10.64 0.000 0.000 0.0 0.000 0.000 0.00-.48-.10-.02 2.4 .93 .52 1.000 1272 211 636 1272 24.7 48329.356 12.25 10.64 0.110 0.000 1.2 0.000 0.268 0.00-.26-.06-.01 1.6 .69 .54 2.000 2241 615 747 2241 22.8 57718.565 13.42 10.65 0.129 0.000 1.4 0.083 0.245 1.81-.17-.06-.00 1.6 .74 .48 3.000 1504 286 376 1504 27.4 52708.939 10.95 10.65 0.158 0.000 1.5 0.124 0.265 1.42 .06-.04 .01 1.6 .67 .43 4.000 2250 401 450 2250 25.1 65157.568 11.99 10.65 0.178 0.000 1.8 0.131 0.279 1.39 .03-.02-.00 1.4 .65 .33 5.000 2238 332 373 2238 27.7 71690.670 11.32 10.64 0.225 -0.000 2.7 0.197 0.234 0.85 .10-.01-.01 1.1 .52 .27 6.000 3528 478 504 3528 24.3 93640.819 14.38 10.66 0.266 0.000 4.3 0.227 0.300 0.88 .01-.01 .01 .97 .51 .27 7.000 5320 642 665 5320 22.6 81576.917 12.95 10.68 0.249 0.000 3.1 0.212 0.287 0.82-.00-.02 .00 .74 .45 .27 8.000 6975 755 775 6975 25.4 87812.673 14.53 10.71 0.250 -0.000 3.6 0.214 0.292 0.83-.01-.01 .00 .62 .49 .26 9.000 70422 4919 5058 70422 14.3 204250.51 34.69 10.77 0.291 0.000 13.6 0.259 0.317 0.77 .01-.01 .00 .26 .27 .22 10.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 96296 8639 10130 95750 17.1 169885.92 29.02 10.74 0.284 0.000 10.8 0.252 0.308 0.80 .00-.01 .00 .62 .37 .25 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 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 18119 1015 1028 18119 5.7 355081.81 65.89 10.82 0.297 0.000 28.7 0.273 0.233 0.65-.00-.00 .01 .15 .12 .20 1.724 16469 1019 1045 16469 10.9 231145.99 37.31 10.78 0.277 0.000 13.1 0.243 0.329 0.87 .01-.01 .01 .15 .19 .21 1.369 13134 990 1021 13134 16.1 141875.32 24.06 10.76 0.287 -0.000 7.9 0.246 0.441 0.86 .04-.00 .00 .17 .25 .22 1.196 11730 991 1028 11730 18.9 136382.16 21.48 10.75 0.285 -0.000 6.6 0.240 0.410 0.88 .02-.01 .00 .22 .29 .23 1.086 10528 990 1034 10528 23.3 91491.445 15.28 10.74 0.278 0.000 4.4 0.236 0.373 0.86-.01-.02-.00 .35 .38 .24 1.009 9254 965 1030 9254 24.3 71941.792 12.21 10.70 0.284 -0.000 3.6 0.242 0.366 0.84-.02-.02 .00 .53 .46 .25 0.949 7906 951 1046 7906 28.9 66689.555 10.49 10.62 0.279 0.000 2.8 0.240 0.322 0.82-.01-.01-.00 .85 .53 .27 0.902 4691 812 1023 4648 26.6 58116.545 10.40 10.64 0.196 0.000 1.9 0.173 0.269 1.18 .18-.04 .01 1.6 .65 .34 0.862 2818 586 1000 2665 23.7 54719.990 13.25 10.66 0.123 0.000 1.4 0.095 0.248 1.70-.15-.04-.01 1.3 .71 .43 0.829 1647 320 875 1297 26.8 44120.152 11.38 10.62 0.128 -0.000 1.3 0.097 0.282 1.69-.54-.06-.00 2.4 .94 .64 0.801 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 26409 5873 6631 26182 62.0 4255.927 1.47 10.71 5.861 -6.227 15.3 5.653 6.712 0.77-.00-.01 .02 .87 .51 .34 13076.172 9402 2884 3236 9306 1.3 19130.938 5.17 10.72 1.447 -1.196 11.7 1.433 1.467 0.73-.01-.02 .00 .80 .48 .27 26152.344 11391 2953 3304 11308 0.0 38279.198 8.46 10.73 0.721 -0.492 9.6 0.687 0.906 0.78-.00-.02-.00 .63 .39 .23 52304.688 13829 2998 3336 13746 0.0 75781.025 13.45 10.74 0.381 -0.155 7.0 0.350 0.546 0.78-.00-.01-.00 .51 .32 .21 104609.375 13896 2621 2861 13848 0.0 150183.81 21.33 10.75 0.251 -0.019 6.5 0.219 0.394 0.84 .00-.01-.01 .37 .23 .19 209218.750 11061 1774 1879 11052 0.0 295710.29 33.69 10.78 0.202 0.054 7.6 0.177 0.314 0.82 .01-.01-.00 .24 .16 .18 418437.500 6581 958 987 6581 0.0 581346.51 52.17 10.80 0.183 0.096 10.3 0.159 0.259 0.78 .01-.01-.00 .14 .11 .18 836875.000 2800 385 393 2800 0.0 1145079.0 83.37 10.83 0.186 0.121 16.7 0.165 0.231 0.75 .01-.00 .00 .11 .09 .19 1673750.0 844 120 122 844 0.0 2216210.9 130.26 10.87 0.195 0.165 26.7 0.172 0.214 0.70 .00-.00 .03 .12 .08 .20 3347500.0 83 22 23 83 0.0 3888024.1 189.89 10.81 0.280 0.280 58.1 0.246 0.171 0.56 .02 .02 .03 .12 .07 .15 6695000.0 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 16025 4905 5463 15872100.0 1887.097 0.58 10.68 8.998-12.736 12.0 8.662 8.064 0.78 .01-.02 .02 1.1 .61 .36 1.916 8321 3214 3569 8260 5.8 8971.346 2.75 10.71 2.673 -2.321 12.1 2.547 2.178 0.79 .01-.01 .02 .80 .49 .33 3.670 11910 3723 4134 11807 0.0 20417.018 5.34 10.72 1.201 -0.951 10.7 1.175 1.203 0.77-.00-.01 .01 .74 .45 .27 7.031 16949 4158 4614 16826 0.0 52453.273 10.00 10.73 0.488 -0.252 8.4 0.460 0.633 0.81-.01-.01-.00 .54 .34 .23 13.469 18993 3802 4151 18906 0.0 125913.76 19.34 10.76 0.296 -0.057 8.8 0.267 0.431 0.82-.01-.01-.01 .30 .20 .19 25.803 15356 2416 2545 15337 0.0 305162.60 35.79 10.78 0.221 0.037 10.2 0.194 0.327 0.80 .00-.01-.00 .15 .11 .18 49.431 6581 905 916 6581 0.0 700215.66 66.03 10.83 0.196 0.096 14.1 0.171 0.253 0.75 .00-.00 .00 .10 .08 .18 94.697 1925 296 297 1925 0.0 1489316.2 122.35 10.89 0.189 0.141 23.6 0.168 0.212 0.68 .00-.00 .01 .12 .08 .20 181.414 221 67 68 221 0.0 2404361.2 213.93 10.85 0.236 0.222 49.0 0.217 0.186 0.56 .01-.01-.01 .14 .09 .14 347.540 15 8 9 15 0.0 2551466.7 427.46 10.85 0.218 0.208 78.9 0.132 0.194 0.60 .01 .07-.04 .20 .13 .20 665.792 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6841 4180 4431 6841 4.3 196032.87 30.86 10.75 0.015 0.001 0.4 0.102 0.247 0.83-.01-.01-.01 .52 .33 .24 0.030 6878 4167 4393 6878 4.0 205812.82 31.76 10.76 0.045 0.011 1.1 0.100 0.242 0.80-.02-.00-.00 .47 .30 .24 0.060 6764 4177 4427 6764 4.3 199624.92 30.85 10.75 0.075 0.025 1.8 0.109 0.242 0.80-.01-.01-.01 .55 .33 .23 0.090 6933 4254 4534 6933 4.3 200429.20 31.18 10.75 0.105 0.043 2.5 0.111 0.248 0.82-.01-.01-.01 .46 .28 .23 0.120 6633 4192 4447 6633 4.7 209250.79 32.06 10.76 0.135 0.067 3.2 0.118 0.241 0.79-.01-.01-.00 .44 .28 .23 0.150 6435 4154 4383 6435 4.9 223092.94 33.78 10.76 0.165 0.095 4.1 0.139 0.244 0.80-.00-.01-.00 .45 .28 .22 0.180 6062 4022 4230 6062 5.1 226756.38 33.76 10.76 0.195 0.128 4.9 0.153 0.240 0.78-.00-.01 .01 .46 .30 .23 0.210 5864 3781 3967 5864 4.5 233446.11 34.70 10.76 0.225 0.154 5.7 0.163 0.246 0.79 .00-.01 .01 .40 .27 .24 0.240 5388 3523 3709 5388 4.8 246982.03 36.27 10.77 0.254 0.188 6.7 0.187 0.240 0.78 .00-.01 .01 .40 .27 .22 0.270 4677 3234 3394 4677 6.8 242637.90 35.96 10.77 0.284 0.208 7.2 0.211 0.242 0.79 .01-.01 .01 .54 .37 .23 0.300 3799 2794 2926 3799 7.8 222184.13 33.79 10.76 0.314 0.230 7.6 0.233 0.241 0.78 .02-.00 .01 .51 .30 .24 0.330 3139 2373 2496 3139 8.4 199804.76 32.05 10.77 0.344 0.229 7.7 0.263 0.236 0.74 .01-.01-.00 .51 .33 .24 0.360 2366 1898 2009 2366 12.0 165178.16 27.61 10.75 0.374 0.229 7.1 0.295 0.243 0.74 .03-.00 .00 .64 .37 .25 0.390 1794 1485 1578 1794 13.9 162258.97 27.16 10.74 0.404 0.225 7.2 0.312 0.246 0.71 .02 .00 .00 .66 .35 .27 0.420 1422 1190 1269 1422 16.9 113107.46 20.90 10.74 0.434 0.152 5.9 0.327 0.271 0.75 .04 .00 .02 .61 .35 .28 0.450 1143 964 1035 1143 19.9 90028.833 17.74 10.72 0.463 0.027 5.0 0.347 0.309 0.76 .02-.01 .03 .68 .44 .30 0.480 871 747 805 871 26.1 57082.148 12.36 10.72 0.494 -0.174 4.2 0.335 0.406 0.88-.00 .00 .00 .66 .42 .30 0.510 758 665 712 758 26.9 60517.816 13.26 10.71 0.524 -0.279 4.4 0.363 0.402 0.77 .02-.00 .02 .71 .39 .32 0.540 604 544 570 604 29.8 48067.814 11.10 10.72 0.554 -0.371 4.1 0.365 0.450 0.92 .06-.03 .00 .88 .48 .28 0.570 17379 6592 7023 17379 64.6 15366.916 4.61 10.68 6.124 -6.374 40.6 5.615 1.884 0.78 .02-.02 .01 .90 .54 .31 0.600 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 16918 6904 7368 16918 60.1 22286.777 6.49 10.69 4.536 -4.705 42.1 4.125 1.474 0.79 .02-.02 .00 .86 .53 .29 -0.460 765 684 731 765 18.4 92553.062 18.10 10.71 0.439 -0.440 5.4 0.288 0.424 0.87-.03-.03 .00 .62 .44 .25 -0.420 916 809 857 916 15.7 98485.363 18.69 10.71 0.398 -0.398 5.3 0.227 0.451 0.93-.01-.01-.00 .81 .48 .28 -0.380 1116 984 1038 1116 12.9 107473.46 20.23 10.72 0.358 -0.358 5.2 0.206 0.392 0.86 .02-.01 .00 .51 .33 .25 -0.340 1272 1117 1178 1272 12.7 115816.28 21.20 10.72 0.319 -0.320 4.9 0.189 0.364 0.87-.01-.01-.00 .48 .33 .25 -0.300 1593 1361 1443 1593 11.4 129495.26 23.40 10.73 0.280 -0.280 4.5 0.161 0.355 0.87-.04-.01 .00 .57 .37 .25 -0.260 1782 1492 1594 1782 9.1 145581.64 25.37 10.73 0.239 -0.239 4.3 0.140 0.325 0.85-.01-.02-.01 .49 .31 .26 -0.220 2120 1780 1888 2120 8.6 147247.45 25.06 10.73 0.199 -0.199 3.7 0.118 0.309 0.86-.00 .00-.01 .56 .37 .24 -0.180 2496 2012 2144 2496 7.7 167842.98 28.23 10.73 0.159 -0.159 3.2 0.101 0.295 0.82-.01-.01-.01 .51 .31 .23 -0.140 2976 2314 2480 2976 6.8 165479.19 27.46 10.74 0.119 -0.119 2.4 0.096 0.269 0.79 .00-.00-.01 .46 .30 .25 -0.100 3405 2576 2747 3405 4.9 177564.10 28.78 10.74 0.080 -0.080 1.7 0.098 0.272 0.84-.00-.02-.01 .59 .38 .23 -0.060 3891 2824 2998 3891 4.4 187506.54 30.09 10.75 0.039 -0.039 0.9 0.095 0.243 0.80-.00-.01-.00 .48 .30 .23 -0.020 4590 3175 3359 4590 4.4 198281.19 31.19 10.75 0.010 0.000 0.2 0.101 0.244 0.82-.00-.01-.01 .49 .30 .24 0.020 5238 3487 3693 5238 3.8 213238.41 32.27 10.76 0.041 0.041 1.0 0.105 0.233 0.81-.03-.01-.00 .51 .33 .23 0.060 5716 3796 4028 5716 3.9 213667.12 32.18 10.76 0.081 0.081 2.0 0.113 0.229 0.80-.01-.01-.01 .50 .30 .22 0.100 6132 3993 4229 6132 3.5 226123.77 33.78 10.77 0.121 0.121 3.1 0.122 0.227 0.80-.02-.02-.00 .40 .24 .22 0.140 6040 3967 4151 6040 3.7 238324.85 34.83 10.77 0.161 0.161 4.2 0.143 0.225 0.78 .00-.01-.00 .44 .26 .23 0.180 5920 3830 4002 5920 3.6 258392.92 36.78 10.77 0.200 0.200 5.5 0.160 0.224 0.77 .00-.01 .02 .40 .25 .23 0.220 5761 3666 3837 5761 3.2 271913.69 38.23 10.77 0.240 0.240 6.8 0.182 0.225 0.78 .01-.01 .01 .38 .27 .22 0.260 4815 3198 3345 4815 4.7 277263.54 38.87 10.78 0.279 0.279 7.9 0.214 0.223 0.78 .02-.01 .02 .47 .33 .22 0.300 3654 2651 2771 3654 6.5 254823.62 37.06 10.78 0.318 0.318 8.6 0.248 0.215 0.74 .02-.00 .01 .53 .31 .24 0.340 2512 1941 2045 2512 8.4 217532.49 33.59 10.78 0.358 0.358 8.4 0.289 0.205 0.70 .03-.01 .00 .56 .32 .25 0.380 1628 1350 1437 1628 11.9 195411.77 30.80 10.76 0.399 0.399 8.1 0.334 0.183 0.62 .04 .01 .00 .59 .30 .25 0.420 1046 889 949 1046 18.3 126573.13 22.84 10.75 0.438 0.438 6.2 0.353 0.197 0.67 .06 .02 .04 .63 .34 .31 0.460 3448 1656 1820 3448 52.6 21804.274 5.49 10.70 0.532 0.532 2.0 0.456 0.219 0.66 .03-.02 .04 .94 .51 .37 0.500 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 28001 7199 7911 28001 30.7 51845.894 11.59 10.72 0.042 0.005 0.5 0.113 0.253 0.85-.01-.01 .01 .78 .47 .31 1.000 17580 6738 7265 17580 15.4 77482.436 15.39 10.73 0.095 0.022 1.5 0.129 0.259 0.86-.00-.01 .00 .67 .40 .27 2.000 10531 5228 5568 10531 6.9 116545.23 20.04 10.74 0.123 0.040 2.5 0.132 0.254 0.85 .02-.01 .00 .50 .32 .23 3.000 7026 4026 4217 7026 4.9 156276.62 24.08 10.75 0.144 0.048 3.5 0.134 0.251 0.83 .02-.01-.00 .46 .29 .21 4.000 5116 3068 3227 5116 5.1 190539.38 27.58 10.76 0.162 0.059 4.5 0.142 0.259 0.86 .00-.01-.00 .35 .22 .19 5.000 3862 2510 2620 3862 5.2 225497.04 30.93 10.76 0.177 0.072 5.5 0.147 0.255 0.82 .01-.01-.01 .48 .32 .19 6.000 3074 2053 2126 3074 6.7 264126.41 34.04 10.77 0.190 0.083 6.5 0.158 0.256 0.82 .01-.01-.00 .33 .22 .19 7.000 2324 1661 1727 2324 7.1 295276.63 37.09 10.77 0.202 0.082 7.5 0.161 0.261 0.81 .00-.01-.00 .38 .25 .20 8.000 2020 1463 1507 2020 6.5 348000.66 41.82 10.77 0.203 0.086 8.5 0.162 0.260 0.82-.00-.01 .00 .31 .17 .18 9.000 1597 1192 1229 1597 8.8 363593.21 42.94 10.78 0.221 0.106 9.5 0.170 0.247 0.76 .01-.01-.00 .37 .32 .20 10.000 1315 1031 1062 1315 9.2 405686.47 45.68 10.77 0.229 0.103 10.5 0.180 0.247 0.76-.00-.01 .00 .41 .22 .21 11.000 1120 867 891 1120 9.1 423142.65 48.48 10.77 0.237 0.116 11.5 0.177 0.258 0.80 .02-.00-.00 .35 .19 .20 12.000 956 748 762 956 10.1 466918.78 52.00 10.77 0.240 0.114 12.5 0.184 0.251 0.78 .02-.01-.00 .30 .20 .19 13.000 783 641 656 783 12.0 478727.24 53.54 10.79 0.252 0.112 13.5 0.186 0.267 0.82-.02-.01 .01 .23 .17 .20 14.000 695 572 591 695 12.2 514385.74 56.31 10.77 0.257 0.127 14.5 0.196 0.256 0.79 .02-.00 .00 .31 .20 .20 15.000 576 483 491 576 15.1 531569.72 59.36 10.78 0.261 0.109 15.5 0.195 0.262 0.76 .00 .00 .02 .53 .35 .22 16.000 504 428 441 504 14.3 582088.83 64.56 10.79 0.256 0.117 16.5 0.187 0.264 0.76-.02 .00 .00 .34 .22 .20 17.000 465 389 397 465 15.9 574026.42 63.48 10.78 0.275 0.118 17.5 0.212 0.256 0.77 .02 .01 .01 .58 .33 .19 18.000 406 361 370 406 15.3 583230.19 64.46 10.78 0.287 0.119 18.5 0.210 0.246 0.76 .00-.00 .01 .30 .22 .20 19.000 354 318 322 354 18.4 615182.21 68.75 10.79 0.283 0.145 19.5 0.222 0.271 0.82-.00-.00-.01 .48 .27 .21 20.000 324 291 297 324 20.1 632290.66 73.14 10.79 0.280 0.128 20.5 0.215 0.260 0.77-.01-.03 .03 .62 .41 .23 21.000 281 250 254 281 19.9 656315.01 73.22 10.78 0.293 0.123 21.5 0.230 0.252 0.72 .02-.02 .03 .30 .30 .23 22.000 247 227 232 247 20.6 622083.09 73.00 10.80 0.308 0.109 22.5 0.238 0.269 0.77 .01-.01-.00 .30 .22 .20 23.000 232 205 208 232 21.1 642050.64 74.67 10.78 0.314 0.125 23.5 0.249 0.246 0.71 .00-.02 .03 .28 .21 .22 24.000 6361 2631 2720 6361 27.7 372899.61 76.13 10.75 0.915 -0.420111.0 0.799 0.703 0.76 .02-.01-.01 .33 .26 .22 25.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 96296 8639 10130 95750 17.1 169885.92 29.02 10.74 0.284 0.000 10.8 0.252 0.308 0.80 .00-.01 .00 .62 .37 .25 1.000 Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) Centric # 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 1.000 Coverage Statistics Integration of rudi003 ...1.1(1): component 1 in sample 1 (component 1 in rudi003_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.724 1028 1028 100.00 17.63 0.297 1015 98.74 0.297 65.89 5.7 to 1.369 2073 2073 100.00 16.68 0.289 2034 98.12 0.277 37.31 10.9 to 1.196 3094 3094 100.00 15.42 0.289 3024 97.74 0.287 24.06 16.1 to 1.086 4122 4122 100.00 14.42 0.288 4015 97.40 0.285 21.48 18.9 to 1.009 5156 5156 100.00 13.57 0.288 5005 97.07 0.278 15.28 23.3 to 0.949 6186 6186 100.00 12.81 0.288 5970 96.51 0.284 12.21 24.3 to 0.902 7232 7232 100.00 12.05 0.287 6921 95.70 0.279 10.49 28.9 to 0.862 8255 8267 99.85 11.12 0.286 7733 93.54 0.196 10.40 26.6 to 0.829 9255 9301 99.51 10.23 0.284 8319 89.44 0.123 13.25 23.7 to 0.801 10130 10314 98.22 9.51 0.284 8639 83.76 0.128 11.38 26.8 Local LS refinement averages ============== 04/08/2026 16:44:11 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Local averages for component 1.1(1) (component 1 in sample 1, 1 in file) Number of local refinements averaged: 73 Averaged orientation ('UB') matrix: -0.0161561 -0.0084288 -0.0568617 -0.0249532 -0.0841917 -0.0010168 -0.0840046 -0.0078248 0.0066917 Weighted average cell constants: A B C Alpha Beta Gamma Vol 12.1533 12.7806 17.5763 94.773 92.160 112.177 2512.26 0.0001 0.0001 0.0002 0.001 0.001 0.001 0.07 Std deviations of the 73 input local LS results: 0.0093 0.0103 0.0125 0.040 0.044 0.038 4.79 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 17.4721 0.8001 5.058 148.972 Crystal system constraint: 1 (Triclinic) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.4397 0.1197 -0.0068 -0.1948 -0.2062 0.4928 Unconstrained global unit cell refinement ============== 04/08/2026 16:44:11 Performing final unit cell least squares on file X:\rudi003\work\rudi003_01._ma Input file contains 50619 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 19 reflections will be stored in memory per 100 reflections read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (9617 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 1.000 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2800 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 9617 9 9608 17.4812 0.8004 5.055 148.819 Orientation ('UB') matrix: -0.0161165 -0.0084938 -0.0568092 -0.0249899 -0.0841337 -0.0009468 -0.0839554 -0.0077908 0.0066453 A B C Alpha Beta Gamma Vol 12.16068 12.78948 17.59099 94.7591 92.1609 112.2000 2517.28 0.00008 0.00009 0.00012 0.0003 0.0003 0.0003 0.03 Corrected for goodness of fit: 0.00052 0.00054 0.00075 0.0021 0.0019 0.0018 0.16 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 85.111 80.581 -107.156 Goniometer zeros (deg): 0.0000* -0.0300 0.0000* 0.0240 (*=never refined) Crystal translations (pixels): 0.0757 0.0603 -0.1574 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.5410 -0.3362 0.0008 -0.2488 -0.2094 0.5107 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 4.85580e+06 9.85754e+05 6.16 3 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9608 9608 6812 Average input ESD (pix, pix, deg): 0.29213 0.24388 0.22002 Goodness of fit: 4.84706 8.25527 3.93063 Highest-magnitude correlations: 1 -0.72060 EuChi1 / Beta1 2 0.70864 Z-Translation1 / Y-Center1 3 -0.68700 EuPhi1 / Gamma1 4 -0.43173 Chi Zero1 / Omega Zero1 New orientation is in X:\rudi003\work\rudi003_0u.p4p Constrained global unit cell refinement ================= 04/08/2026 16:44:12 Performing final unit cell least squares on file X:\rudi003\work\rudi003_01._ma Input file contains 50619 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 19 reflections will be stored in memory per 100 reflections read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (9617 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 1.000 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2800 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 9617 9 9608 17.4812 0.8004 5.055 148.819 Orientation ('UB') matrix: -0.0161164 -0.0084938 -0.0568092 -0.0249900 -0.0841338 -0.0009469 -0.0839554 -0.0077909 0.0066453 A B C Alpha Beta Gamma Vol 12.16068 12.78947 17.59100 94.7591 92.1609 112.2001 2517.28 0.00008 0.00009 0.00012 0.0003 0.0003 0.0003 0.03 Corrected for goodness of fit: 0.00052 0.00054 0.00075 0.0021 0.0019 0.0018 0.16 Crystal system constraint: 1 (Triclinic) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 85.111 80.581 -107.156 Goniometer zeros (deg): 0.0000* -0.0299 0.0000* 0.0239 (*=never refined) Crystal translations (pixels): 0.0759 0.0602 -0.1571 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.5409 -0.3362 0.0008 -0.2488 -0.2094 0.5107 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 9.86427e+05 9.85754e+05 6.16 1 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9608 9608 6812 Average input ESD (pix, pix, deg): 0.29213 0.24388 0.22002 Goodness of fit: 4.84743 8.25499 3.93081 Highest-magnitude correlations: 1 -0.72060 EuChi1 / Beta1 2 0.70864 Z-Translation1 / Y-Center1 3 -0.68700 EuPhi1 / Gamma1 4 -0.43173 Chi Zero1 / Omega Zero1 New orientation is in X:\rudi003\work\rudi003_0m.p4p End global unit cell refinement ========================= 04/08/2026 16:44:12