SAINT V8.41 C:\bn\SAINT\saint.exe hc29qwhw.slm /BATCH /CONFIG:hc29qwhw.ini /NOPROMPT /PLAIN & /PRIORITY:4 /SOCKET:2000 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 133 Total topped/rescanned pixels: 1187 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 52835 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 0* Spots outside active detector area: 7099* Outside frame limits: 747* Spots exceeding frame queue size: 75* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 105* Spots with too many spot components: 0* Spots with large Lorentz factor: 0* Spots with too much missing I: 0* Spots with too few BG pixels: 0* Spots below I/sigma threshold: 0* Spots left in Write-Behind Cache: 0* Spots with unwanted components: 0* Total unwanted components: 0* Good spots written: 44638 Total spot components written: 44638 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 44638 Twin overlaps written: 0 Average Intensity: 147473.4 Average I/sigma: 42.457 % over "strong" threshold: 59.65 % less than 2 sigma: 13.82 % which spanned more than 1 frame: 79.81 Average X,Y,Z positional errors: -0.01 -0.00 -0.00 RMS X,Y,Z positional errors: 0.36 0.23 0.18 % X,Y,Z more than 0.5 pixel: 6.40 3.06 1.66 % X,Y,Z more than 1.0 pixel: 1.90 0.72 0.17 Avg % profile volume populated: 93.54 Avg % profile volume integrated: 14.74 Avg % profile missing I: 6.28 Avg % profile missing volume: 6.46 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: 10.20 3.31 7.18 Average spot-shape correlation: 0.744 RMS spot-shape correlation: 0.789 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.196 0.177 3742 1.0 2.0 0.381 0.154 2427 2.0 4.0 0.614 0.142 3600 4.0 8.0 0.788 0.111 5652 8.0 16.0 0.861 0.092 7758 16.0 32.0 0.878 0.084 9642 32.0 64.0 0.884 0.080 8026 64.0 128.0 0.888 0.084 3150 128.0 256.0 0.885 0.086 641 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: 44638 LS-fit intensities scaled: 15992 Full overlaps included in above: 0 Rejected due to poor spot shape: 153 Unwritable (I, sigma too large): 0 Number written: 44485 Sorting Reflection File ============================== 02/13/2026 15:09:41 Integration of rudi001 Merging input files 1 X:\rudi001\work\rudi001_01.raw 2 X:\rudi001\work\rudi001_01A.raw 3 X:\rudi001\work\rudi001_02.raw 4 X:\rudi001\work\rudi001_03.raw 5 X:\rudi001\work\rudi001_04.raw 6 X:\rudi001\work\rudi001_05.raw 7 X:\rudi001\work\rudi001_06.raw 8 X:\rudi001\work\rudi001_07.raw 9 X:\rudi001\work\rudi001_08.raw 10 X:\rudi001\work\rudi001_09.raw 11 X:\rudi001\work\rudi001_10.raw Merging to output file: X:\rudi001\work\rudi001_0m.raw 2973 spot components in 2973 spots read from file 1--X:\rudi001\work\rudi001_01.raw 3066 spot components in 3066 spots read from file 2--X:\rudi001\work\rudi001_01A.raw 6306 spot components in 6306 spots read from file 3--X:\rudi001\work\rudi001_02.raw 2980 spot components in 2980 spots read from file 4--X:\rudi001\work\rudi001_03.raw 2874 spot components in 2874 spots read from file 5--X:\rudi001\work\rudi001_04.raw 2864 spot components in 2864 spots read from file 6--X:\rudi001\work\rudi001_05.raw 4644 spot components in 4644 spots read from file 7--X:\rudi001\work\rudi001_06.raw 5890 spot components in 5890 spots read from file 8--X:\rudi001\work\rudi001_07.raw 2850 spot components in 2850 spots read from file 9--X:\rudi001\work\rudi001_08.raw 2810 spot components in 2810 spots read from file 10--X:\rudi001\work\rudi001_09.raw 7228 spot components in 7228 spots read from file 11--X:\rudi001\work\rudi001_10.raw 44485 spot components in 44485 spots written to file X:\rudi001\work\rudi001_0m.raw Computing Reflection File Statistics ========== 02/13/2026 15:09:43 Integration of rudi001 ................................................................................... Statistics for reflections in rudi001_0m.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of lines read (incl comments) = 44485 Number of reflection records read = 44485 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 44485 Number of spot components used = 44485 ................................................................................... Integration of rudi001 Statistics for sample 1 of 1 in rudi001_0m.raw Lattice: P (Primitive) Point group "2/m(B-unique)", #3 (internal number) 4 symmetry operators 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 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 13.055 10.308 20.463 90.000 90.044 90.000 2/mB Monoclinic B-uniq Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 442 332 341 440 24.7 329651.24 52.42 10.50 0.222 0.103 8.3 0.211 0.250 0.70 .67-.10 .08 1.9 .76 .28 32.000 779 524 539 778 21.7 368455.11 68.22 10.53 0.208 0.099 8.5 0.200 0.222 0.62-.01-.01 .02 .59 .40 .21 64.000 1165 711 722 1165 16.1 232566.88 54.46 10.59 0.201 0.027 7.5 0.191 0.216 0.61-.00-.02 .02 .44 .38 .20 96.000 1742 908 918 1742 16.2 205141.13 51.09 10.67 0.204 0.037 7.0 0.196 0.199 0.60-.02-.00 .01 .33 .25 .18 128.000 2703 1145 1151 2703 14.6 202778.93 51.99 10.64 0.195 0.040 6.6 0.191 0.187 0.58 .01 .00 .01 .24 .19 .17 160.000 3901 1519 1522 3901 10.7 209559.48 53.44 10.58 0.208 0.011 7.4 0.197 0.181 0.57 .02-.00 .00 .17 .22 .16 192.000 5525 1830 1832 5525 11.1 171771.31 46.30 10.63 0.219 0.040 6.8 0.203 0.179 0.59 .05 .01-.01 .14 .15 .15 224.000 6292 1557 1560 6292 11.6 138476.50 38.42 10.72 0.252 -0.012 7.1 0.238 0.209 0.60 .05 .01-.01 .13 .16 .15 256.000 6392 2379 2387 6392 11.4 110838.56 34.16 10.67 0.289 -0.043 7.1 0.277 0.201 0.58-.09 .00-.01 .16 .15 .15 288.000 5335 2263 2291 5334 14.4 103332.06 35.63 10.66 0.312 -0.039 7.6 0.301 0.224 0.62-.07 .00-.00 .19 .20 .18 320.000 3780 1887 1937 3764 14.8 107851.91 36.98 10.62 0.318 -0.034 8.1 0.310 0.218 0.61-.04-.00-.01 .24 .22 .18 352.000 2579 1505 1611 2547 16.4 95701.370 34.34 10.58 0.338 -0.080 8.2 0.334 0.230 0.64-.01-.00-.00 .32 .22 .21 384.000 1660 1066 1199 1617 18.4 105949.15 34.48 10.52 0.327 -0.077 8.5 0.342 0.224 0.63 .01-.01 .00 .44 .26 .23 416.000 1139 744 884 1078 20.3 92795.309 30.11 10.52 0.236 -0.040 5.9 0.253 0.180 0.56-.00-.01 .00 .64 .34 .24 448.000 781 506 646 697 22.8 81698.962 25.57 10.52 0.401 -0.163 9.1 0.441 0.261 0.57 .02-.05 .02 .93 .47 .22 480.000 270 215 248 256 25.6 111035.67 20.15 10.50 0.439 -0.249 9.4 0.480 0.258 0.58-.59-.05-.01 1.5 .58 .28 512.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 1591 1360 1375 1586 21.1 142208.75 33.78 10.56 0.345 -0.040 7.9 0.321 0.193 0.57-.00 .08 .02 .59 .44 .21 32.000 2664 2064 2091 2657 18.2 138488.36 36.42 10.60 0.325 -0.016 7.9 0.309 0.185 0.57 .01-.01 .00 .43 .20 .18 64.000 4026 2773 2825 4009 14.7 152159.43 42.22 10.63 0.293 0.016 8.4 0.285 0.178 0.57 .00-.01 .01 .48 .15 .17 96.000 5630 3261 3345 5598 13.2 153620.74 43.75 10.62 0.267 0.022 8.2 0.255 0.188 0.60 .00-.01 .00 .36 .12 .17 128.000 6891 3865 3961 6851 12.6 152427.47 44.16 10.67 0.254 0.030 7.7 0.243 0.190 0.61-.01-.01-.00 .26 .10 .18 160.000 7150 3927 4086 7100 13.0 152019.19 45.01 10.69 0.223 0.021 7.1 0.214 0.187 0.60-.01-.00-.00 .28 .14 .17 192.000 6072 3659 3808 6028 13.0 148534.96 44.23 10.64 0.206 0.027 6.2 0.197 0.181 0.61-.01 .00-.00 .30 .19 .17 224.000 4529 3012 3133 4488 12.6 149758.77 44.14 10.57 0.206 -0.014 6.1 0.200 0.186 0.58-.02 .02-.00 .33 .19 .17 256.000 3105 2311 2381 3095 13.3 129629.83 39.08 10.57 0.246 -0.105 7.5 0.230 0.212 0.60-.00 .03-.00 .31 .25 .16 288.000 2129 1724 1757 2124 14.7 124151.72 36.37 10.60 0.260 -0.108 7.6 0.263 0.182 0.52-.00 .02-.01 .34 .38 .17 320.000 698 629 645 695 18.5 114049.99 30.27 10.61 0.285 -0.166 7.2 0.286 0.203 0.57-.12-.37-.01 .82 1.0 .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 rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 1371 1032 1036 1371 10.6 109140.43 33.64 10.63 0.205 -0.067 5.0 0.201 0.143 0.47-.03 .03-.00 .14 .15 .14 30.000 4386 2508 2517 4386 11.1 121650.06 37.74 10.63 0.212 -0.034 5.8 0.204 0.170 0.56-.02 .02-.01 .14 .16 .15 60.000 6748 3478 3509 6748 12.1 132726.05 40.05 10.65 0.217 -0.008 6.6 0.206 0.178 0.58-.02 .00-.01 .16 .21 .16 90.000 7612 3782 3851 7601 12.3 148232.09 44.25 10.67 0.250 -0.023 7.7 0.236 0.195 0.61-.01-.00-.01 .19 .22 .17 120.000 7275 3664 3772 7251 12.6 147894.70 43.99 10.65 0.249 0.016 7.8 0.239 0.184 0.58-.01 .00-.00 .21 .16 .17 150.000 6054 3367 3497 6008 13.3 147958.65 43.28 10.62 0.265 0.008 7.9 0.255 0.180 0.58 .00-.00-.00 .27 .18 .18 180.000 4693 2998 3150 4621 16.1 160532.71 44.80 10.60 0.270 0.016 8.1 0.264 0.197 0.61-.01-.02 .01 .39 .25 .20 210.000 3451 2420 2539 3391 18.7 176252.62 45.15 10.58 0.274 0.037 8.0 0.266 0.193 0.60-.00-.03 .01 .51 .31 .19 240.000 1982 1533 1589 1957 21.4 170838.58 39.64 10.56 0.273 0.026 7.7 0.262 0.202 0.59 .00-.01 .01 .74 .44 .21 270.000 913 746 796 897 25.7 172504.55 34.56 10.53 0.293 -0.044 8.3 0.280 0.210 0.56 .11 .04 .04 1.4 .50 .24 300.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2910 1728 1742 2910 11.1 174875.98 47.37 10.63 0.190 -0.057 6.3 0.178 0.190 0.58 .04-.03 .00 .27 .43 .18 2.000 3020 2212 2314 3002 17.5 78630.711 25.14 10.55 0.395 -0.231 8.7 0.404 0.210 0.52-.07-.02-.02 .52 .48 .19 3.000 19640 3689 3725 19637 13.1 190329.80 48.40 10.64 0.221 0.040 7.2 0.210 0.211 0.64 .04 .00 .00 .37 .19 .16 4.000 18915 4858 5315 18682 14.5 108492.62 35.64 10.63 0.301 -0.032 7.5 0.293 0.216 0.64-.06-.00-.00 .33 .16 .19 5.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 13290 4087 4126 13290 11.7 126896.48 38.78 10.65 0.218 -0.025 6.3 0.208 0.188 0.60-.02 .01-.01 .15 .19 .15 2.000 2465 1580 1838 2361 20.0 88150.488 27.48 10.50 0.363 -0.167 8.8 0.414 0.212 0.53-.03-.01-.00 .70 .37 .22 3.000 370 338 349 367 19.7 72897.475 21.93 10.57 0.422 -0.256 8.5 0.434 0.182 0.48-.12-.15-.04 .62 .75 .22 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 5.000 338 300 301 338 9.8 201001.66 51.51 10.66 0.167 -0.060 6.3 0.170 0.175 0.55 .06-.18 .02 .24 .71 .22 6.000 2449 1184 1198 2449 13.3 257663.19 61.28 10.60 0.201 0.018 7.9 0.183 0.200 0.60 .04-.01 .02 .54 .44 .20 7.000 7590 2741 2772 7587 15.1 221269.49 52.57 10.61 0.208 0.054 7.3 0.201 0.206 0.62 .04 .00 .01 .49 .18 .17 8.000 10977 3530 3537 10977 13.0 133081.71 38.14 10.67 0.304 0.008 7.9 0.288 0.217 0.62-.01 .01-.00 .18 .15 .16 9.000 7006 2807 3137 6862 15.8 109423.73 37.38 10.62 0.321 -0.034 8.1 0.312 0.226 0.67-.03-.01 .00 .41 .18 .21 10.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.590 5416 3212 3314 5376 16.0 146892.34 40.17 10.63 0.325 -0.037 9.6 0.287 0.198 0.63-.01-.00 .00 .34 .21 .19 37.358 5526 3161 3308 5492 14.9 139352.87 38.77 10.62 0.307 -0.096 9.4 0.292 0.203 0.58-.01 .01-.00 .38 .26 .19 73.125 5549 3224 3304 5534 16.0 137193.88 38.52 10.62 0.267 -0.073 8.5 0.273 0.204 0.57-.00 .00-.00 .40 .22 .19 108.893 5532 3436 3499 5514 16.6 140684.83 39.22 10.62 0.282 -0.075 8.4 0.290 0.222 0.58 .01-.01 .00 .42 .25 .19 144.660 5418 3098 3232 5352 15.6 144848.45 39.39 10.62 0.297 -0.031 8.3 0.297 0.222 0.59-.01 .00 .00 .42 .26 .19 180.428 2776 2007 2116 2722 12.7 140922.68 42.87 10.63 0.162 0.020 4.1 0.156 0.173 0.58-.01 .00-.01 .30 .23 .16 216.195 1619 1407 1433 1610 11.9 158238.05 48.12 10.63 0.142 0.033 4.1 0.123 0.155 0.62 .01-.01-.01 .34 .28 .16 251.963 1650 1325 1339 1645 11.9 152680.21 45.81 10.65 0.152 0.069 4.2 0.159 0.146 0.57-.00-.01-.00 .27 .18 .17 287.730 1651 1305 1341 1650 9.6 165595.26 48.19 10.64 0.186 0.093 5.1 0.198 0.158 0.62 .00-.01-.00 .37 .21 .16 323.498 1649 1419 1444 1647 8.6 163620.07 47.55 10.64 0.207 0.143 5.6 0.207 0.124 0.50-.01-.01 .00 .30 .22 .15 359.265 1612 1411 1430 1607 7.7 171916.02 48.51 10.67 0.194 0.123 5.5 0.194 0.131 0.53 .01 .01 .01 .31 .23 .15 395.033 1254 1190 1215 1249 10.0 155740.66 48.54 10.65 0.193 0.127 4.9 0.162 0.145 0.60-.03-.00-.01 .25 .16 .14 430.800 1220 1204 1210 1220 10.4 158384.73 48.68 10.65 0.206 0.140 5.6 0.165 0.152 0.60-.04-.02-.01 .32 .21 .14 466.568 782 765 774 782 9.0 172390.17 54.40 10.66 0.199 0.124 6.0 0.169 0.158 0.63-.03-.03 .00 .27 .16 .14 502.335 737 728 732 737 8.8 146015.55 47.59 10.64 0.205 0.142 5.7 0.167 0.141 0.54-.06 .01 .01 .31 .19 .14 538.103 653 647 651 653 10.0 158140.20 52.00 10.65 0.231 0.176 6.5 0.165 0.183 0.66-.04 .01 .01 .31 .20 .13 573.870 365 360 360 365 13.4 165717.78 54.11 10.66 0.199 0.192 6.3 0.156 0.157 0.47-.05 .02-.02 .22 .18 .14 609.638 362 347 347 362 14.1 130049.94 44.49 10.64 0.157 0.078 4.3 0.139 0.230 0.64-.03-.04-.03 .22 .23 .14 645.405 364 349 349 364 15.7 127999.93 46.86 10.63 0.182 -0.070 5.4 0.175 0.248 0.57-.02-.02-.01 .22 .18 .16 681.173 350 347 347 350 14.3 110198.50 42.77 10.61 0.195 -0.122 5.3 0.154 0.241 0.50-.03-.01-.00 .25 .24 .16 716.940 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 2021 1713 1769 1989 12.2 124389.02 37.18 10.62 0.197 0.013 4.3 0.188 0.186 0.59-.03 .01-.01 .28 .16 .17 10.000 2061 1711 1807 2015 13.7 146702.01 41.44 10.62 0.204 0.017 4.8 0.206 0.183 0.56-.03 .01-.01 .38 .23 .17 20.000 1518 1266 1341 1485 11.5 146994.97 41.54 10.62 0.209 0.027 4.9 0.191 0.178 0.57-.02 .00-.01 .28 .20 .17 30.000 760 661 667 757 9.3 180306.19 46.57 10.65 0.203 0.084 5.8 0.187 0.133 0.47 .00-.00 .01 .29 .16 .17 40.000 983 693 697 980 9.9 177706.72 47.54 10.64 0.180 0.090 5.2 0.177 0.155 0.55-.01-.02 .00 .28 .22 .18 50.000 1101 821 823 1101 10.4 171839.31 46.57 10.65 0.156 0.063 4.7 0.159 0.160 0.54-.01-.02-.01 .29 .24 .19 60.000 1075 846 866 1072 10.1 177934.96 46.49 10.65 0.162 0.080 4.6 0.149 0.141 0.50 .01-.03-.01 .29 .23 .17 70.000 1090 848 896 1089 10.2 159552.37 44.78 10.63 0.149 0.055 4.2 0.154 0.169 0.54 .01 .00 .02 .28 .19 .18 80.000 1089 853 897 1087 8.4 159933.25 43.01 10.64 0.141 0.063 3.9 0.141 0.150 0.47 .02 .01 .01 .31 .20 .17 90.000 1096 856 882 1093 7.9 169383.60 44.61 10.64 0.139 0.046 4.0 0.141 0.158 0.50 .01-.00 .00 .29 .27 .17 100.000 1080 908 928 1074 9.1 166839.80 44.80 10.64 0.146 0.058 4.1 0.163 0.142 0.47 .02-.00-.00 .36 .22 .18 110.000 1101 938 946 1098 10.6 159077.53 43.61 10.65 0.149 0.072 4.2 0.146 0.142 0.49 .01 .01 .01 .35 .24 .18 120.000 1098 932 932 1098 11.7 186568.97 47.87 10.66 0.155 0.088 4.6 0.153 0.148 0.60 .01 .00-.00 .34 .26 .17 130.000 1067 888 890 1066 14.6 191227.58 50.67 10.65 0.165 0.117 4.5 0.158 0.167 0.71 .00 .01 .00 .25 .17 .18 140.000 1106 793 809 1098 12.8 195197.61 50.94 10.67 0.168 0.116 4.8 0.160 0.169 0.68-.00-.02 .01 .34 .31 .19 150.000 1074 860 876 1071 13.9 199615.25 50.65 10.65 0.175 0.126 4.9 0.158 0.148 0.69-.00-.01 .01 .29 .17 .17 160.000 1105 895 905 1103 12.6 191204.70 49.70 10.65 0.184 0.126 5.0 0.186 0.145 0.63-.02-.02 .01 .30 .20 .18 170.000 1058 859 867 1057 12.7 174747.97 47.79 10.66 0.200 0.145 5.2 0.209 0.140 0.61-.01 .00 .02 .31 .19 .20 180.000 1049 874 880 1045 13.5 146795.93 43.05 10.63 0.334 -0.044 11.0 0.319 0.204 0.59-.03 .01 .01 .31 .23 .15 190.000 1076 899 907 1076 12.5 144779.80 42.72 10.63 0.356 -0.044 11.7 0.338 0.155 0.50-.01 .01 .01 .44 .23 .16 200.000 987 834 839 987 13.2 139383.05 39.67 10.62 0.411 -0.061 12.0 0.402 0.155 0.45-.01-.01-.00 .44 .28 .17 210.000 865 759 762 864 14.1 154139.13 42.07 10.63 0.405 -0.035 14.3 0.397 0.159 0.47-.00 .00-.01 .39 .23 .17 220.000 866 742 745 866 13.0 136799.91 39.07 10.65 0.466 -0.100 14.6 0.446 0.188 0.49 .01-.03-.01 .41 .35 .17 230.000 654 559 572 653 13.8 134835.92 38.87 10.62 0.563 -0.199 19.0 0.506 0.232 0.52 .02-.04 .00 .65 .36 .18 240.000 655 564 581 651 14.0 138422.60 41.28 10.62 0.527 -0.062 17.5 0.452 0.276 0.73-.04-.01 .00 .38 .20 .17 250.000 644 565 573 643 17.1 141620.70 41.42 10.61 0.573 -0.044 18.4 0.466 0.290 0.72-.05-.00-.01 .34 .23 .18 260.000 660 586 588 660 21.2 142528.02 42.20 10.62 0.518 0.025 16.4 0.419 0.256 0.66 .02 .01 .01 .71 .26 .18 270.000 562 488 489 562 19.4 122798.01 38.04 10.62 0.641 -0.092 19.7 0.520 0.278 0.62 .01-.02 .01 .43 .37 .19 280.000 574 516 518 572 22.3 118144.36 37.58 10.62 0.650 -0.241 19.2 0.583 0.328 0.59 .01-.02-.01 .61 .26 .18 290.000 2076 1656 1724 2061 16.3 126109.03 38.41 10.63 0.298 -0.065 7.8 0.276 0.213 0.58-.01-.01-.00 .36 .23 .19 300.000 2056 1579 1632 2024 17.2 121599.17 37.80 10.62 0.266 -0.091 7.6 0.246 0.202 0.56-.00 .00-.00 .31 .19 .17 310.000 2093 1560 1623 2078 16.9 115030.11 36.14 10.62 0.269 -0.111 6.5 0.265 0.244 0.63-.02 .02-.01 .33 .23 .17 320.000 2059 1660 1698 2048 17.7 111460.05 35.75 10.61 0.254 -0.115 6.4 0.259 0.229 0.61-.01-.00-.00 .35 .24 .17 330.000 2076 1712 1730 2071 16.6 123169.89 38.31 10.61 0.260 -0.118 7.1 0.277 0.248 0.64-.01 .01-.01 .35 .20 .18 340.000 2087 1752 1770 2080 16.8 124788.29 38.74 10.61 0.243 -0.123 6.7 0.257 0.228 0.62-.02 .00-.01 .40 .26 .17 350.000 1963 1716 1748 1957 15.4 124715.62 38.12 10.62 0.230 -0.111 5.8 0.239 0.204 0.57-.01-.00-.01 .37 .23 .19 360.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2708 988 991 2708 10.6 307700.47 49.16 10.69 0.233 0.213 8.0 0.215 0.157 0.62-.00-.00 .05 .23 .19 .27 0.050 3067 2225 2235 3066 38.7 53505.349 15.70 10.54 2.811 -2.517 41.6 2.532 0.882 0.61 .06-.02 .02 .72 .41 .23 0.100 2422 1796 1873 2411 13.5 129115.84 38.19 10.61 0.245 -0.047 6.8 0.271 0.189 0.54 .02-.01-.01 .43 .27 .18 0.150 2431 1851 1900 2413 12.0 151733.75 43.52 10.63 0.127 0.062 3.2 0.127 0.145 0.58-.04 .00-.00 .29 .18 .17 0.200 2428 2038 2089 2412 9.9 155669.05 44.07 10.64 0.234 0.177 5.5 0.191 0.162 0.57-.03-.00-.00 .28 .17 .16 0.250 2677 1977 2064 2654 13.5 129581.80 38.62 10.63 0.174 0.031 3.9 0.205 0.191 0.60-.02 .00-.01 .35 .19 .16 0.300 3123 2299 2451 3039 16.6 121715.50 37.86 10.61 0.155 -0.060 3.4 0.159 0.213 0.61-.02 .01-.02 .31 .19 .18 0.350 2123 1972 2013 2117 11.4 134176.83 38.62 10.62 0.130 0.011 3.0 0.145 0.131 0.54-.01 .01-.03 .29 .20 .16 0.400 2478 2147 2157 2473 10.7 179584.81 46.13 10.66 0.151 0.108 4.4 0.125 0.165 0.56 .03-.00-.00 .41 .29 .16 0.450 1718 1641 1649 1718 11.1 207861.43 50.78 10.68 0.254 0.247 7.9 0.257 0.129 0.56 .03-.01 .00 .43 .28 .17 0.500 1870 1506 1521 1865 12.2 145995.42 45.77 10.64 0.235 0.129 6.3 0.236 0.184 0.59 .02-.01 .01 .29 .26 .16 0.550 1867 1534 1602 1842 10.3 119407.08 44.07 10.61 0.178 -0.105 4.8 0.166 0.179 0.54 .01-.02 .00 .27 .24 .15 0.600 2276 1775 1813 2270 10.1 132309.22 46.38 10.64 0.118 -0.046 3.3 0.115 0.158 0.64-.01 .01 .00 .24 .18 .14 0.650 2391 1472 1551 2360 13.9 138896.07 42.06 10.63 0.173 0.064 3.8 0.187 0.163 0.58-.03 .02-.00 .29 .18 .18 0.700 2050 1554 1642 2027 14.1 121066.60 36.55 10.62 0.163 -0.087 3.6 0.166 0.145 0.58-.02 .02-.02 .33 .18 .18 0.750 2258 1863 1880 2258 11.8 125277.63 38.86 10.62 0.157 -0.071 3.9 0.165 0.196 0.54-.04 .02-.01 .32 .20 .17 0.800 1814 1607 1629 1814 9.1 136962.64 47.51 10.63 0.143 -0.047 4.3 0.152 0.155 0.48-.00-.01-.01 .27 .17 .13 0.850 2182 1752 1759 2182 11.2 163022.86 52.71 10.65 0.129 0.020 4.3 0.121 0.166 0.65-.04-.01-.01 .30 .21 .14 0.900 1831 1610 1620 1831 10.4 168352.86 53.61 10.66 0.233 0.219 7.1 0.179 0.189 0.68-.05-.02-.02 .31 .19 .14 0.950 771 675 675 771 15.3 120649.24 45.19 10.62 0.182 -0.086 5.2 0.163 0.255 0.57-.03-.02-.01 .24 .21 .16 1.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2973 993 996 2973 10.9 309197.79 49.38 10.69 0.237 0.219 8.0 0.221 0.157 0.62-.00-.01 .05 .24 .19 .27 2.000 3066 2273 2283 3065 41.1 28323.288 8.93 10.53 5.455 -5.461 43.9 4.918 1.623 0.62 .07-.02 .01 .77 .43 .23 3.000 6306 3924 4086 6271 10.4 152742.38 43.90 10.63 0.164 0.117 4.0 0.156 0.150 0.57-.02-.00-.00 .30 .20 .17 4.000 2980 2026 2125 2948 13.8 125544.56 37.90 10.63 0.192 0.022 4.2 0.227 0.205 0.60-.03 .00-.01 .34 .19 .15 5.000 2874 2349 2475 2797 15.6 125951.43 38.25 10.61 0.119 -0.005 2.8 0.136 0.202 0.60-.01 .01-.02 .33 .20 .18 6.000 2864 2385 2459 2848 12.9 130966.23 38.47 10.62 0.161 -0.037 3.7 0.160 0.148 0.58-.01 .01-.02 .28 .19 .16 7.000 4644 3026 3044 4641 10.4 195117.22 48.45 10.67 0.209 0.186 6.3 0.203 0.163 0.60 .03-.01-.00 .41 .29 .16 8.000 5890 4015 4136 5854 11.0 124129.98 44.72 10.62 0.154 -0.050 4.2 0.141 0.180 0.60-.00-.00 .01 .25 .22 .15 9.000 2850 1926 2055 2801 14.8 138173.34 40.99 10.62 0.178 0.025 3.8 0.195 0.165 0.63-.03 .01-.01 .33 .18 .19 10.000 2810 2653 2701 2805 13.2 121842.09 36.40 10.62 0.143 -0.046 3.2 0.156 0.170 0.54-.04 .03-.01 .32 .19 .18 11.000 7228 4497 4543 7228 10.8 149789.23 50.21 10.64 0.172 0.038 5.2 0.152 0.174 0.62-.03-.01-.01 .29 .19 .14 12.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2110 1023 1095 2082 99.8 -94.554 -0.05 10.58 3.128-31.644 1.6 3.034 1.731 0.66 .04-.01 .01 .72 .43 .29 0.100 1073 736 774 1065 97.3 1374.384 0.82 10.59 3.649 -3.688 1.9 3.152 2.196 0.98 .05 .01 .01 .76 .37 .28 0.200 1136 800 838 1126 90.9 2321.083 1.42 10.59 3.776 -3.570 3.5 3.547 1.224 0.52-.01-.01 .01 .63 .32 .28 0.300 1202 864 898 1191 74.0 6231.102 3.66 10.59 4.734 -4.620 8.3 4.221 1.507 0.61-.01-.02 .02 .58 .38 .26 0.400 1297 944 972 1290 50.9 15607.223 8.46 10.60 2.677 -2.410 10.7 2.344 1.026 0.68 .01 .00 .00 .57 .34 .24 0.500 1530 1092 1121 1520 20.1 32809.937 15.85 10.62 1.130 -0.790 9.5 1.047 0.385 0.54 .00 .00 .00 .47 .28 .24 0.600 2730 1765 1814 2713 4.0 75463.464 27.25 10.62 0.508 -0.190 8.6 0.467 0.257 0.58-.01-.02-.00 .41 .31 .22 0.700 5245 2883 2973 5210 0.3 134046.10 38.37 10.64 0.297 -0.022 7.8 0.294 0.192 0.58-.01-.01-.00 .32 .22 .18 0.800 15599 4248 4487 15494 0.0 179368.39 45.09 10.64 0.228 0.038 7.5 0.221 0.201 0.65-.02 .00-.01 .26 .17 .14 0.900 12563 3581 3679 12540 0.0 218711.37 52.74 10.63 0.187 0.033 7.8 0.179 0.189 0.64-.01 .00-.00 .17 .16 .12 1.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 38489 5377 5744 38336 12.9 152338.83 44.65 10.64 0.246 0.005 7.6 0.235 0.216 0.65-.01 .00-.00 .24 .16 .17 0.050 837 740 779 819 18.0 108946.45 32.59 10.59 0.295 -0.077 6.8 0.287 0.192 0.59 .01-.00 .00 .54 .33 .22 0.100 720 628 667 709 19.9 119187.84 35.96 10.59 0.282 -0.082 6.1 0.272 0.180 0.53 .04-.01 .00 .57 .33 .19 0.150 554 510 527 548 17.0 117588.36 32.61 10.59 0.274 -0.077 6.4 0.268 0.161 0.47-.01-.02-.01 .54 .36 .20 0.200 616 551 583 607 21.9 135515.16 36.48 10.59 0.298 0.020 6.6 0.284 0.186 0.55-.01-.02 .01 .64 .48 .21 0.250 708 633 664 697 18.9 101021.89 28.41 10.58 0.265 -0.025 6.3 0.277 0.176 0.58 .04-.01 .02 .65 .48 .21 0.300 428 379 410 414 18.5 98818.424 24.93 10.57 0.352 -0.101 6.7 0.339 0.179 0.54-.00-.03-.01 .67 .50 .23 0.350 375 345 364 371 23.7 109799.88 24.65 10.59 0.345 -0.149 5.7 0.344 0.200 0.53 .08-.10-.01 1.1 .68 .25 0.400 529 471 498 517 18.9 124704.96 26.87 10.58 0.328 -0.033 5.5 0.300 0.215 0.62 .00-.05 .00 .80 .40 .21 0.450 497 433 457 491 24.1 96439.976 20.46 10.57 0.263 -0.084 3.7 0.272 0.161 0.55-.04 .01-.01 .91 .45 .22 0.500 382 355 369 380 20.7 92103.028 20.05 10.59 0.218 0.048 3.1 0.202 0.157 0.58-.03-.09 .00 1.2 .72 .25 0.550 350 312 335 342 23.1 124283.85 24.45 10.60 0.224 0.049 3.7 0.200 0.210 0.69-.10-.08 .01 1.1 .80 .25 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 rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 3304 2387 2471 3279 18.4 110015.52 36.10 10.62 0.239 0.011 5.7 0.232 0.194 0.62 .00-.00 .01 .35 .26 .19 0.050 2732 2085 2157 2702 16.8 116121.36 36.57 10.63 0.255 -0.034 6.8 0.249 0.185 0.57-.01-.00 .00 .33 .19 .18 0.100 2215 1778 1833 2200 15.8 133008.51 39.61 10.63 0.226 0.015 6.2 0.217 0.185 0.61 .02 .00 .01 .38 .29 .18 0.150 1817 1506 1538 1810 11.8 146228.67 40.23 10.64 0.216 0.003 6.5 0.211 0.159 0.53 .01 .00-.00 .33 .20 .18 0.200 1452 1203 1227 1448 8.3 184589.34 46.04 10.64 0.246 0.007 8.5 0.241 0.175 0.56-.01-.00-.01 .29 .24 .17 0.250 1839 1448 1474 1831 9.1 210455.08 51.12 10.65 0.252 0.027 9.7 0.240 0.186 0.56-.02 .00-.02 .32 .22 .16 0.300 1745 1420 1450 1738 9.9 190901.76 47.31 10.64 0.246 -0.034 9.0 0.229 0.190 0.60-.01-.00-.02 .41 .22 .17 0.350 2145 1726 1754 2138 13.0 163660.29 45.21 10.63 0.222 0.038 6.4 0.223 0.164 0.56-.02 .00-.02 .37 .24 .16 0.400 2496 1968 2001 2487 13.5 138221.09 40.91 10.62 0.262 -0.043 7.6 0.250 0.189 0.57-.01-.00-.02 .34 .25 .17 0.450 2390 1871 1905 2376 13.3 124447.59 38.29 10.63 0.305 -0.035 8.0 0.282 0.188 0.56-.02-.00-.01 .30 .20 .16 0.500 2962 2225 2280 2951 14.7 129386.12 39.56 10.63 0.300 -0.036 7.7 0.289 0.196 0.56 .00-.01 .00 .39 .26 .17 0.550 2359 1842 1874 2349 14.2 130417.80 39.46 10.63 0.281 -0.022 7.4 0.267 0.195 0.58 .00-.01 .01 .35 .21 .17 0.600 2166 1726 1765 2155 12.0 167827.81 45.59 10.64 0.239 0.022 7.4 0.225 0.178 0.58 .01-.01 .01 .42 .23 .17 0.650 1772 1425 1452 1766 10.6 200633.22 49.53 10.63 0.246 0.042 8.9 0.235 0.185 0.60-.02 .01 .02 .33 .20 .18 0.700 1481 1218 1239 1476 8.6 206810.60 50.32 10.64 0.245 0.038 10.0 0.230 0.182 0.59-.02 .00 .01 .28 .20 .18 0.750 1695 1382 1413 1683 9.3 201894.15 49.89 10.65 0.239 0.029 9.1 0.232 0.191 0.63-.01-.00 .01 .45 .29 .19 0.800 1939 1554 1582 1928 13.1 165310.82 45.21 10.64 0.247 0.007 8.4 0.230 0.199 0.62-.03-.01-.01 .39 .24 .17 0.850 2468 1885 1949 2447 14.2 143199.77 42.05 10.63 0.236 0.003 6.7 0.238 0.179 0.56-.02 .00-.00 .39 .24 .18 0.900 2806 2096 2156 2788 18.2 105704.05 34.47 10.62 0.249 -0.027 5.9 0.231 0.186 0.59-.01 .01 .01 .36 .19 .20 0.950 2702 2047 2117 2679 19.5 105431.49 35.06 10.61 0.242 -0.025 5.7 0.240 0.169 0.53-.02 .00 .01 .36 .20 .19 1.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 36 31 31 36 27.8 5766.202 4.82 10.93 0.206 0.004 0.9 0.254 0.276 0.74 .02 .02-.04 .12 .09 .23 1677.580 915 635 640 915 21.4 17809.467 10.30 10.75 0.178 -0.000 1.6 0.207 0.200 0.60-.03 .00 .00 .16 .07 .22 3355.160 4925 2385 2416 4922 19.0 32189.831 15.81 10.68 0.265 -0.043 3.3 0.276 0.187 0.54-.02-.00-.01 .16 .09 .20 6710.320 15823 4494 4623 15786 12.5 70527.116 24.60 10.64 0.330 -0.111 6.3 0.312 0.237 0.57-.01 .00-.00 .18 .11 .17 13420.641 13098 4607 4811 13033 12.3 152439.88 39.01 10.61 0.245 -0.006 7.3 0.232 0.215 0.61-.00 .01 .00 .26 .18 .17 26841.281 7083 3491 3711 6982 14.2 249485.18 55.44 10.60 0.245 0.010 11.1 0.237 0.206 0.62-.01-.00-.00 .44 .30 .17 53682.562 2152 1327 1441 2114 16.6 440790.12 81.83 10.60 0.194 0.033 11.9 0.189 0.210 0.67 .03-.05 .01 1.0 .56 .20 107365.125 397 273 300 388 15.9 938293.80 137.07 10.60 0.198 0.150 20.2 0.192 0.242 0.75 .04-.16 .04 1.4 .99 .24 214730.250 51 32 33 50 9.8 2750492.6 254.23 10.67 0.242 0.226 54.6 0.218 0.255 0.76 .12-.10 .07 .74 .91 .22 429460.500 5 4 4 5 0.0 4092200.0 332.54 10.75 0.300 0.300103.7 0.364 0.249 0.62 .18-.10-.02 .28 .15 .14 858921.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 1.380 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 2.760 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 4.141 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 5.521 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 6.901 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 8.281 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 9.661 44126 5437 5933 43872 13.9 144278.04 41.46 10.62 0.249 -0.007 7.3 0.239 0.224 0.65-.01-.00-.00 .36 .23 .18 11.042 351 172 172 351 6.3 483399.35 118.48 11.31 0.270 0.268 18.7 0.265 0.200 0.73-.00-.00 .01 .09 .06 .20 12.422 8 3 3 8 0.0 60343.550 52.81 13.02 0.417 0.417 17.2 0.414 0.078 0.17 .02-.00-.01 .12 .02 .04 13.802 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 203 163 197 188 42.9 14897.536 4.68 10.51 0.673 -0.550 2.6 0.785 0.317 0.59-2.2-.35-.10 2.4 1.5 .43 -1.380 53 47 53 51 47.2 10725.459 3.96 10.52 1.630 -1.550 4.4 1.692 0.442 0.44-1.3-.09-.13 1.3 .89 .61 -1.260 65 58 64 63 41.5 19685.745 6.84 10.52 0.786 -0.731 4.6 0.826 0.383 0.76-1.2-.12-.08 1.2 .81 .33 -1.140 82 68 82 80 47.6 12087.010 5.24 10.53 0.709 -0.526 2.6 0.989 0.385 0.59-1.1-.14-.10 1.1 .71 .35 -1.020 111 100 108 110 43.2 14037.835 5.40 10.53 0.976 -0.827 3.4 0.923 0.437 0.68-.96-.01-.10 .96 .60 .32 -0.900 139 125 136 137 37.4 17109.770 7.00 10.54 0.714 -0.544 4.3 0.749 0.389 0.62-.85-.03-.02 .85 .76 .36 -0.780 233 210 224 230 44.2 19227.916 7.14 10.55 0.458 -0.341 2.4 0.445 0.268 0.70-.72-.07-.08 .72 .57 .31 -0.660 366 325 343 359 37.2 27095.101 10.22 10.54 0.506 -0.328 3.3 0.542 0.257 0.54-.59-.01-.06 .59 .37 .30 -0.540 602 548 564 595 33.1 36372.162 13.70 10.56 0.351 -0.182 3.4 0.341 0.255 0.69-.47-.05-.06 .48 .35 .28 -0.420 1137 967 1007 1126 26.4 55780.597 21.90 10.58 0.314 -0.115 3.9 0.318 0.248 0.60-.35-.03-.04 .35 .26 .26 -0.300 3289 2251 2305 3276 15.2 103512.89 32.04 10.61 0.214 -0.034 4.8 0.210 0.212 0.63-.23-.02-.04 .23 .17 .19 -0.180 9234 3931 4019 9216 10.1 160764.43 44.61 10.65 0.209 0.059 6.4 0.205 0.187 0.63-.12-.01-.02 .12 .11 .13 -0.060 15476 4262 4373 15448 8.1 184388.72 50.03 10.64 0.255 -0.003 9.3 0.238 0.206 0.63 .00 .01-.00 .04 .09 .12 0.060 8556 3448 3526 8536 10.6 177661.08 46.51 10.65 0.232 0.019 7.8 0.228 0.200 0.62 .11 .01 .01 .11 .11 .15 0.180 2160 1700 1769 2137 25.1 57324.764 22.38 10.59 0.595 -0.351 8.6 0.609 0.233 0.49 .23 .02 .05 .23 .20 .23 0.300 981 833 891 959 32.7 35505.443 14.63 10.57 0.624 -0.419 5.6 0.685 0.275 0.56 .35 .02 .06 .36 .30 .28 0.420 518 452 491 497 33.2 39889.085 14.33 10.56 0.671 -0.475 6.2 0.669 0.289 0.59 .47-.00 .07 .47 .35 .30 0.540 328 291 318 321 36.9 43537.232 16.38 10.54 0.396 -0.084 3.7 0.457 0.209 0.51 .59 .06 .10 .59 .36 .29 0.660 254 220 243 242 37.0 53498.493 16.02 10.53 0.370 -0.022 3.1 0.368 0.183 0.64 .72 .01 .11 .72 .42 .35 0.780 175 155 171 168 38.9 47461.604 14.79 10.53 0.430 -0.232 4.2 0.436 0.201 0.53 .84 .03 .11 .84 .48 .33 0.900 113 101 112 108 45.1 36886.215 10.97 10.53 0.314 -0.124 2.6 0.343 0.176 0.60 .95 .06 .16 .95 .54 .30 1.020 91 78 90 83 49.5 22463.205 7.40 10.54 0.499 -0.313 2.7 0.527 0.223 0.48 1.1-.07 .15 1.1 .68 .35 1.140 68 58 67 63 39.7 15374.869 5.22 10.52 0.693 -0.626 2.7 0.716 0.267 0.55 1.2 .11 .13 1.2 .64 .33 1.260 46 41 46 45 32.6 29366.813 8.24 10.51 0.420 -0.234 3.0 0.427 0.155 0.38 1.3-.03 .18 1.3 .78 .32 1.380 205 172 198 193 53.2 21145.200 5.20 10.50 0.512 -0.243 2.2 0.524 0.283 0.70 2.6-.32 .25 3.2 1.5 .46 1.500 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 108 104 107 107 39.8 20766.155 6.04 10.59 0.676 -0.490 4.3 0.614 0.358 0.68 .24-2.5 .09 3.3 2.8 .69 -1.380 17 15 17 16 41.2 44868.806 10.71 10.57 0.358 -0.102 4.6 0.328 0.236 0.82 .38-1.3 .28 2.8 1.3 .47 -1.260 24 22 24 24 45.8 24655.379 7.33 10.53 0.314 -0.252 3.3 0.274 0.226 0.76-.29-1.2 .03 2.0 1.2 .42 -1.140 24 23 24 23 45.8 13802.871 5.54 10.54 1.915 -1.498 9.1 1.753 0.766 0.66 .24-1.1 .01 1.3 1.1 .38 -1.020 43 42 43 43 44.2 26727.217 8.13 10.52 0.435 -0.280 4.0 0.435 0.158 0.33 .16-.96 .07 1.4 .96 .41 -0.900 87 82 87 85 42.5 34166.135 12.12 10.55 0.505 -0.411 4.8 0.499 0.212 0.45-.33-.83-.06 1.2 .84 .36 -0.780 124 116 122 123 34.7 38574.969 12.92 10.55 0.358 -0.127 3.8 0.295 0.236 0.82-.05-.71-.02 1.1 .71 .34 -0.660 198 174 193 194 40.9 28994.054 11.26 10.55 0.434 -0.221 4.4 0.409 0.215 0.56-.14-.59-.08 .94 .59 .34 -0.540 310 294 302 309 33.5 31177.198 11.91 10.55 0.502 -0.385 5.3 0.508 0.245 0.57 .05-.47-.01 .71 .47 .31 -0.420 666 593 612 659 32.1 56576.664 20.88 10.56 0.463 -0.242 5.6 0.478 0.199 0.46-.04-.35-.06 .56 .36 .27 -0.300 1697 1388 1439 1676 27.9 58841.587 21.33 10.58 0.394 -0.200 5.3 0.386 0.198 0.52-.03-.23-.05 .39 .23 .24 -0.180 6334 3591 3734 6283 17.5 109123.55 35.14 10.61 0.308 -0.030 7.0 0.308 0.202 0.63-.03-.11-.03 .25 .11 .18 -0.060 24470 5110 5344 24390 7.8 189807.31 48.91 10.66 0.227 0.030 8.1 0.218 0.199 0.65-.01 .00-.00 .16 .03 .13 0.060 7106 3769 3898 7057 15.2 128284.32 40.21 10.62 0.261 -0.045 6.9 0.239 0.196 0.60 .00 .10 .02 .24 .11 .17 0.180 1698 1377 1423 1685 26.3 49665.030 19.13 10.58 0.434 -0.258 6.1 0.417 0.225 0.53 .05 .23 .05 .38 .23 .22 0.300 654 573 603 648 33.9 30095.083 11.97 10.55 0.508 -0.373 4.5 0.503 0.216 0.50 .07 .35 .03 .63 .36 .25 0.420 357 330 343 354 35.3 24148.871 9.61 10.55 0.793 -0.662 5.9 0.807 0.293 0.51 .07 .47 .03 .67 .47 .30 0.540 197 182 194 192 33.5 21577.850 8.89 10.54 0.739 -0.622 3.9 0.712 0.316 0.70-.01 .60 .05 .81 .60 .32 0.660 132 124 130 132 37.9 18037.711 6.90 10.56 0.399 -0.276 2.3 0.439 0.257 0.58 .13 .72 .14 1.1 .72 .38 0.780 61 56 60 60 45.9 14724.484 5.94 10.55 0.797 -0.574 4.8 0.752 0.294 0.52-.00 .84 .01 1.2 .84 .33 0.900 44 39 44 40 50.0 24021.721 8.04 10.52 0.446 -0.306 3.6 0.467 0.168 0.51 .37 .96-.00 1.2 .96 .36 1.020 38 36 38 37 42.1 15824.261 5.46 10.53 1.078 -0.963 5.9 1.229 0.485 0.64-.14 1.1 .04 1.5 1.1 .36 1.140 28 27 27 28 39.3 17698.568 4.46 10.57 1.663 -1.307 7.1 1.615 0.352 0.39 .03 1.2 .07 1.1 1.2 .41 1.260 14 13 14 14 35.7 25168.914 5.83 10.52 0.771 -0.665 4.5 0.701 0.449 0.72-.32 1.3-.04 1.8 1.3 .44 1.380 54 50 54 52 57.4 14127.541 3.84 10.55 0.982 -0.706 4.3 1.625 0.351 0.50-.04 1.8 .18 3.0 1.8 .48 1.500 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 3 2 3 2 66.7 6106.367 4.50 10.49 0.250 0.234 1.3 0.202 0.368 1.46-.03-.05-1.6 .45 .14 1.6 -1.380 2 2 2 2 50.0 2954.150 1.95 10.63 0.136 -0.025 0.3 1.791 0.517 0.83-.04-.05-1.3 .14 .06 1.3 -1.260 1 1 1 1100.0 -891.978 -0.96 10.48 2.060 -2.060 2.0 2.215 0.389 0.17 .00-.04-1.2 .00 .04 1.2 -1.140 12 11 12 12 33.3 6752.602 4.57 10.59 0.268 -0.103 1.2 0.213 0.208 0.62-.28-.94-1.1 .72 1.9 1.1 -1.020 11 10 11 11 27.3 16739.445 9.36 10.62 2.137 -2.085 12.6 1.972 0.569 0.45-.05-.02-.94 .12 .07 .94 -0.900 12 12 12 12 8.3 10336.383 5.52 10.60 0.632 -0.536 7.2 0.642 0.181 0.26-.42-1.0-.82 .87 1.7 .82 -0.780 44 42 44 44 50.0 45349.838 21.94 10.60 0.478 -0.461 6.2 0.190 0.559 1.26-.54-.25-.71 1.4 1.0 .71 -0.660 114 105 112 113 55.3 38435.478 18.68 10.61 0.212 -0.014 2.0 0.203 0.132 0.35-.31-.31-.58 1.1 .87 .59 -0.540 352 321 329 350 46.9 30506.387 15.75 10.62 0.364 -0.010 3.4 0.359 0.245 0.59-.27-.06-.47 .87 .61 .47 -0.420 1182 973 1002 1176 37.6 36357.798 17.45 10.60 0.355 -0.031 3.3 0.317 0.254 0.70-.17-.06-.35 .64 .42 .35 -0.300 2958 2067 2144 2936 26.0 35324.218 15.86 10.61 0.494 -0.243 4.8 0.487 0.249 0.58-.09-.04-.23 .43 .28 .23 -0.180 8595 4138 4280 8544 11.1 130545.09 38.32 10.63 0.267 -0.031 7.5 0.271 0.197 0.60-.04-.02-.11 .20 .13 .11 -0.060 19410 4785 5001 19330 6.2 216065.04 50.41 10.65 0.212 0.024 8.2 0.206 0.200 0.64-.01 .01-.00 .12 .08 .03 0.060 7166 3727 3877 7115 13.6 116417.80 38.91 10.62 0.316 -0.014 8.0 0.283 0.225 0.65 .03 .02 .11 .25 .15 .12 0.180 2669 1914 1978 2646 27.1 45238.399 20.26 10.61 0.618 -0.259 7.1 0.555 0.282 0.60 .09 .02 .23 .49 .27 .23 0.300 1125 935 974 1112 40.1 54044.017 23.42 10.60 0.365 0.072 4.7 0.331 0.176 0.52 .16 .05 .35 .72 .43 .35 0.420 443 406 414 442 47.2 43267.701 18.72 10.62 0.337 0.132 3.1 0.326 0.213 0.70 .17 .04 .47 .98 .58 .47 0.540 172 156 161 171 43.6 71032.503 19.20 10.60 0.294 0.050 4.9 0.251 0.184 0.60 .24-.04 .60 1.1 .69 .60 0.660 76 73 76 76 42.1 72208.542 18.65 10.60 0.170 0.097 2.1 0.138 0.193 0.61 .20-.20 .72 1.8 1.0 .72 0.780 52 51 52 52 48.1 38894.041 11.96 10.61 0.296 0.128 3.4 0.253 0.150 0.49 .23-.35 .83 2.1 1.4 .84 0.900 30 30 30 30 50.0 12946.768 3.22 10.57 0.393 -0.142 1.2 0.402 0.200 0.49 1.5-.40 .95 3.4 1.2 .95 1.020 15 15 15 15 73.3 6508.677 1.94 10.58 1.213 -1.080 1.1 1.087 0.728 0.69 2.0-.48 1.1 4.6 1.8 1.1 1.140 16 16 16 16 50.0 24551.678 7.76 10.59 1.769 -1.292 13.2 1.576 0.843 0.79 .59-1.7 1.2 2.5 3.1 1.2 1.260 6 6 6 6 83.3 6631.351 2.67 10.65 0.311 -0.314 0.8 0.271 0.095 0.20-.09 .05 1.3 .23 .08 1.3 1.380 19 17 19 17 57.9 6041.128 3.40 10.58 1.114 -1.064 3.8 1.142 0.292 0.27 .14-.82 1.8 1.3 2.3 1.9 1.500 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 254 0 254 0 21.7 61318.653 24.35 10.54 0.000 0.000 0.0 0.000 0.000 0.00 .10 .00 .01 .83 .34 .27 1.000 730 201 365 730 28.1 48820.461 20.74 10.54 0.093 0.000 1.5 0.000 0.154 0.00-.03-.01-.01 .85 .33 .22 2.000 1350 408 450 1350 24.3 79696.572 30.01 10.56 0.165 -0.000 3.6 0.152 0.246 1.02-.01-.01-.00 .71 .30 .22 3.000 2156 521 539 2156 26.9 96051.226 34.31 10.59 0.221 0.000 4.7 0.177 0.368 1.27-.01-.01-.00 .69 .31 .23 4.000 2705 526 541 2705 25.0 114942.51 38.06 10.60 0.225 -0.000 4.2 0.187 0.376 1.13-.02-.01-.01 .55 .29 .21 5.000 3060 508 510 3060 20.3 89907.087 30.37 10.60 0.217 0.000 4.3 0.199 0.256 0.82-.02-.01 .00 .49 .32 .19 6.000 3612 515 516 3612 18.5 119575.22 36.77 10.62 0.225 0.000 5.2 0.210 0.266 0.76-.02-.01-.00 .39 .31 .18 7.000 4824 603 603 4824 16.2 96746.743 29.73 10.63 0.220 0.000 4.2 0.211 0.198 0.59-.04-.00-.01 .31 .24 .17 8.000 4563 507 507 4563 13.6 111004.79 33.74 10.65 0.262 0.000 5.7 0.242 0.237 0.64-.02 .01-.00 .24 .24 .17 9.000 21231 1648 1648 21231 7.7 196859.13 50.16 10.65 0.264 0.000 10.4 0.256 0.163 0.47 .01 .00 .00 .16 .16 .16 10.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 44485 5437 5933 44231 13.9 146938.72 42.17 10.63 0.250 0.000 7.4 0.240 0.218 0.65-.01-.00-.00 .36 .23 .18 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 rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 8414 629 641 8413 10.3 272683.15 73.57 10.68 0.311 0.000 17.8 0.294 0.279 0.64-.01 .00 .01 .15 .11 .17 1.720 7469 617 619 7469 9.3 237642.18 51.77 10.62 0.233 0.000 9.2 0.223 0.230 0.71 .03 .00 .00 .17 .16 .17 1.366 5516 580 581 5516 12.0 110789.96 33.48 10.67 0.238 -0.000 5.6 0.226 0.223 0.66 .03 .00-.01 .14 .16 .15 1.193 5197 603 605 5197 13.4 125317.84 33.65 10.65 0.226 -0.000 5.2 0.221 0.171 0.48 .00 .00-.01 .17 .23 .16 1.084 4543 590 594 4543 15.6 75700.011 23.56 10.63 0.215 -0.000 3.5 0.204 0.189 0.61-.07-.00-.01 .24 .22 .17 1.006 4155 592 600 4155 17.3 77601.988 25.37 10.63 0.194 -0.000 3.2 0.181 0.192 0.75-.06-.00-.00 .31 .26 .17 0.947 3380 564 590 3377 20.9 58315.638 19.77 10.59 0.178 -0.000 2.6 0.170 0.180 0.75-.03-.00-.01 .53 .36 .18 0.900 2663 533 587 2636 17.0 64721.673 23.55 10.57 0.126 0.000 2.2 0.123 0.121 0.68 .04-.02 .00 .77 .38 .20 0.860 1973 431 571 1919 21.1 59882.019 24.97 10.54 0.117 -0.000 2.0 0.112 0.125 0.71-.04-.02-.01 .64 .34 .24 0.827 1175 298 545 1006 20.9 43336.147 19.70 10.53 0.113 -0.000 1.7 0.122 0.147 0.74-.00-.02 .01 .95 .33 .25 0.799 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 15961 2999 3224 15851 38.6 5206.636 3.40 10.61 0.863 -0.664 2.6 0.818 0.784 0.58-.00-.01 .01 .50 .32 .25 16529.297 5103 1493 1575 5067 0.0 23945.743 10.26 10.62 0.635 -0.459 6.1 0.602 0.496 0.57-.01-.00-.00 .36 .24 .16 33058.594 5846 1551 1646 5804 0.0 48312.210 16.72 10.62 0.473 -0.312 7.9 0.458 0.382 0.56-.02-.00-.00 .29 .21 .13 66117.188 5823 1489 1570 5791 0.0 94924.449 25.45 10.63 0.374 -0.199 9.4 0.358 0.345 0.60-.02 .00-.01 .20 .13 .10 132234.375 5404 1155 1193 5384 0.0 188519.21 38.19 10.65 0.236 -0.034 9.5 0.229 0.232 0.57-.01 .00-.01 .21 .13 .10 264468.750 3410 719 742 3397 0.0 370916.76 55.83 10.66 0.215 0.013 12.6 0.211 0.215 0.59-.00 .00-.01 .13 .08 .09 528937.500 1992 379 382 1992 0.0 728362.67 80.41 10.70 0.200 0.064 17.0 0.189 0.230 0.66 .01 .00-.00 .12 .08 .10 1057875.0 709 146 150 708 0.0 1437928.1 119.85 10.74 0.188 0.110 24.4 0.184 0.173 0.64-.00 .00 .00 .11 .07 .10 2115750.0 209 45 46 209 0.0 2858559.8 170.68 10.73 0.185 0.143 34.5 0.180 0.220 0.81-.02 .01 .01 .12 .06 .10 4231500.0 28 12 12 28 0.0 5167142.9 237.50 10.67 0.267 0.267 73.8 0.229 0.249 0.86-.03-.01 .01 .15 .08 .12 8463000.0 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5842 1741 1875 5788100.0 885.445 0.55 10.59 2.457 -3.217 1.6 2.335 1.558 0.63 .02-.01 .02 .68 .40 .29 1.853 2972 1328 1387 2958 11.0 3986.464 2.61 10.61 1.333 -1.039 2.4 1.225 0.705 0.56-.02-.00-.00 .50 .30 .25 3.432 4479 1632 1685 4451 0.0 8299.296 4.89 10.61 1.109 -0.908 4.0 1.042 0.628 0.54-.01-.01 .01 .40 .32 .23 6.357 6397 1951 2048 6362 0.0 20058.924 8.97 10.61 0.751 -0.570 5.2 0.720 0.469 0.53-.02-.01-.01 .35 .24 .18 11.777 7614 2099 2218 7564 0.0 49822.529 16.79 10.63 0.460 -0.275 7.0 0.443 0.320 0.54-.02 .00-.01 .25 .16 .13 21.817 8611 1971 2082 8561 0.0 128446.71 30.70 10.64 0.272 -0.068 8.6 0.265 0.244 0.59-.02 .00-.01 .17 .12 .10 40.417 5881 1172 1210 5860 0.0 337908.87 54.90 10.66 0.213 0.016 12.0 0.204 0.210 0.62 .00 .00-.00 .13 .08 .09 74.873 2193 421 428 2191 0.0 845266.85 97.84 10.72 0.197 0.075 19.8 0.190 0.191 0.66-.00 .00-.00 .11 .07 .09 138.703 448 119 120 448 0.0 1906598.8 176.19 10.77 0.185 0.121 33.2 0.172 0.226 0.77-.03 .00 .01 .11 .07 .09 256.950 48 23 23 48 0.0 3616395.8 296.71 10.73 0.247 0.237 75.7 0.248 0.300 0.86 .00-.00 .01 .16 .08 .10 476.002 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3912 2525 2561 3912 3.1 160665.86 43.31 10.63 0.015 0.002 0.4 0.066 0.148 0.54-.02 .00-.01 .26 .17 .15 0.030 3791 2520 2557 3791 3.4 169321.38 45.03 10.64 0.045 0.009 1.3 0.074 0.160 0.57-.00 .00-.01 .32 .17 .14 0.060 3744 2494 2528 3744 3.3 173071.95 45.76 10.64 0.075 0.023 2.2 0.090 0.161 0.59-.01-.00-.00 .25 .16 .14 0.090 3613 2445 2497 3613 3.5 162149.32 43.88 10.63 0.105 0.035 3.0 0.112 0.161 0.58-.01 .00-.01 .29 .18 .15 0.120 3332 2381 2421 3332 4.1 172869.11 45.88 10.64 0.136 0.053 4.0 0.128 0.157 0.55-.01-.00-.00 .32 .22 .15 0.150 3030 2215 2253 3030 4.4 174485.60 45.81 10.64 0.165 0.080 4.7 0.154 0.160 0.59-.01-.00-.01 .34 .22 .15 0.180 2554 1961 1993 2554 4.6 181041.36 47.69 10.64 0.194 0.103 5.6 0.173 0.172 0.62-.02-.01-.01 .27 .17 .16 0.210 2354 1786 1823 2354 4.8 181961.68 47.30 10.64 0.225 0.102 6.6 0.206 0.175 0.59-.01 .00-.00 .27 .20 .17 0.240 2044 1603 1629 2044 6.3 186448.37 47.83 10.65 0.254 0.144 7.2 0.225 0.184 0.65-.02 .01-.00 .31 .18 .17 0.270 1931 1514 1529 1931 6.4 190924.43 49.18 10.65 0.285 0.176 8.4 0.262 0.164 0.55-.00-.00-.00 .29 .22 .16 0.300 1660 1340 1357 1660 7.5 193339.02 48.07 10.66 0.314 0.197 9.2 0.287 0.172 0.59-.02-.00 .00 .30 .20 .17 0.330 1435 1204 1220 1435 8.6 196248.24 49.71 10.66 0.344 0.225 9.8 0.315 0.154 0.53-.01 .01 .01 .28 .19 .17 0.360 1144 970 982 1144 11.4 201312.91 51.96 10.67 0.375 0.229 10.7 0.348 0.163 0.56-.02-.00-.01 .26 .17 .18 0.390 830 744 750 830 13.1 147260.48 42.58 10.66 0.404 0.148 9.3 0.365 0.180 0.55-.00 .01-.00 .27 .18 .19 0.420 635 549 561 635 15.1 123576.55 42.01 10.64 0.434 0.069 8.8 0.368 0.209 0.56-.00 .01-.00 .31 .23 .18 0.450 544 500 506 544 22.1 71907.860 28.35 10.63 0.465 -0.131 6.9 0.406 0.251 0.63-.00 .01-.00 .40 .26 .18 0.480 408 377 386 408 22.1 77321.593 30.02 10.61 0.493 -0.217 7.1 0.413 0.300 0.72-.00 .02-.00 .29 .22 .22 0.510 353 328 335 353 31.2 59503.658 26.44 10.63 0.523 -0.376 7.0 0.424 0.276 0.60-.02 .01 .01 .35 .23 .21 0.540 305 285 294 305 32.8 58056.239 26.59 10.60 0.554 -0.436 7.5 0.442 0.369 0.73-.06-.01-.00 .70 .38 .24 0.570 6612 3242 3311 6612 58.3 19453.326 8.96 10.58 3.866 -3.899 22.0 3.481 1.256 0.62 .02-.01 .01 .58 .38 .25 0.600 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 6500 3550 3631 6500 50.9 30685.537 13.02 10.58 2.684 -2.719 23.4 2.394 0.947 0.61 .01-.01 .01 .57 .38 .24 -0.460 459 416 425 459 11.1 86580.702 31.69 10.60 0.438 -0.438 8.4 0.369 0.260 0.58-.02 .02-.01 .29 .23 .16 -0.420 538 506 512 538 10.2 102603.09 34.68 10.61 0.400 -0.400 8.5 0.351 0.273 0.63-.02 .01-.01 .28 .20 .16 -0.380 655 609 618 655 10.1 93195.360 32.58 10.61 0.359 -0.359 7.7 0.312 0.245 0.57-.03 .01 .01 .24 .20 .17 -0.340 756 694 707 756 10.6 99172.740 32.71 10.60 0.320 -0.320 6.6 0.265 0.223 0.58-.04 .01-.01 .37 .21 .16 -0.300 893 809 822 893 8.3 104190.12 34.39 10.61 0.280 -0.281 6.2 0.259 0.191 0.52-.02-.00-.01 .34 .28 .17 -0.260 1075 948 970 1075 7.1 126700.31 39.20 10.61 0.238 -0.238 5.6 0.206 0.223 0.66-.01 .01-.01 .32 .23 .15 -0.220 1201 1061 1079 1201 6.1 125712.61 38.64 10.61 0.199 -0.199 4.9 0.180 0.199 0.59-.02 .01-.01 .32 .21 .16 -0.180 1491 1297 1310 1491 5.6 134738.51 39.97 10.62 0.158 -0.158 4.0 0.151 0.169 0.55-.02-.01-.01 .36 .32 .17 -0.140 1717 1418 1445 1717 4.7 133150.24 39.25 10.62 0.120 -0.120 3.1 0.138 0.190 0.61-.02 .01-.00 .30 .19 .15 -0.100 2032 1630 1653 2032 3.8 150372.88 42.14 10.63 0.080 -0.080 2.2 0.102 0.165 0.56-.01-.00-.01 .30 .18 .15 -0.060 2271 1782 1813 2271 3.1 155064.63 42.71 10.63 0.039 -0.039 1.1 0.080 0.157 0.55-.01 .00-.01 .35 .18 .15 -0.020 2607 1904 1930 2607 2.9 158563.57 42.91 10.63 0.010 0.002 0.3 0.065 0.141 0.52-.02 .00-.00 .27 .17 .14 0.020 2825 2045 2086 2825 3.6 178723.96 46.37 10.64 0.040 0.040 1.2 0.067 0.149 0.56-.01 .00-.01 .26 .16 .14 0.060 2920 2110 2148 2920 3.3 183062.48 46.86 10.65 0.079 0.079 2.4 0.087 0.152 0.59-.01-.00-.00 .27 .17 .14 0.100 2891 2117 2154 2891 3.2 181357.82 47.07 10.65 0.119 0.119 3.6 0.116 0.141 0.54-.01-.00-.00 .26 .17 .14 0.140 2668 2021 2055 2668 3.4 204122.34 49.69 10.65 0.159 0.159 5.0 0.145 0.148 0.58-.00-.00-.00 .32 .16 .14 0.180 2154 1717 1742 2154 4.0 211973.30 51.48 10.65 0.199 0.199 6.2 0.177 0.160 0.61-.01-.01-.00 .25 .16 .17 0.220 1862 1448 1471 1862 4.2 223498.31 52.25 10.66 0.240 0.240 7.7 0.218 0.162 0.60-.01-.00-.00 .23 .16 .17 0.260 1698 1374 1384 1698 5.7 228223.31 53.12 10.68 0.281 0.281 9.2 0.257 0.159 0.58-.00 .00 .00 .28 .16 .16 0.300 1438 1165 1180 1438 6.6 239546.65 53.18 10.69 0.319 0.319 10.6 0.301 0.153 0.56-.00-.01 .00 .26 .20 .17 0.340 1032 890 897 1032 9.1 269594.14 58.34 10.70 0.359 0.359 11.9 0.331 0.140 0.52 .00 .00 .00 .26 .16 .18 0.380 650 595 598 650 15.1 217199.87 53.46 10.70 0.396 0.396 10.9 0.367 0.145 0.52-.01-.00-.00 .28 .16 .19 0.420 368 321 328 368 23.6 141997.50 47.36 10.68 0.436 0.436 7.8 0.383 0.184 0.60 .01-.01-.01 .35 .26 .20 0.460 1530 879 920 1530 60.8 16354.195 10.28 10.63 0.526 0.527 2.4 0.468 0.280 0.80 .01-.00 .01 .53 .30 .26 0.500 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_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 13200 4187 4326 13200 30.3 36335.857 17.03 10.62 0.028 0.001 0.5 0.075 0.143 0.53-.01-.00 .00 .45 .28 .23 1.000 8064 3745 3840 8064 15.3 54839.451 21.79 10.62 0.067 0.008 1.5 0.092 0.145 0.54-.01-.01-.01 .38 .26 .19 2.000 4673 2753 2800 4673 5.8 87376.757 27.77 10.63 0.089 0.017 2.5 0.103 0.142 0.53-.01 .00-.01 .30 .19 .15 3.000 3042 2050 2084 3042 3.7 121768.21 33.12 10.63 0.105 0.021 3.5 0.115 0.143 0.53-.01 .01-.01 .26 .17 .13 4.000 2223 1587 1612 2223 3.6 144135.40 36.18 10.63 0.124 0.028 4.5 0.131 0.153 0.56-.02-.00-.01 .25 .15 .12 5.000 1842 1376 1390 1842 4.1 187845.59 41.72 10.64 0.131 0.028 5.5 0.137 0.159 0.55-.01 .00-.01 .30 .16 .12 6.000 1377 1063 1079 1377 4.4 196960.58 43.36 10.65 0.149 0.038 6.5 0.148 0.138 0.50 .00-.01-.00 .31 .19 .12 7.000 1136 905 912 1136 4.2 224571.88 46.71 10.65 0.160 0.037 7.5 0.160 0.158 0.55 .00 .00-.01 .21 .13 .11 8.000 949 762 772 949 3.9 241543.20 47.35 10.64 0.179 0.057 8.5 0.172 0.158 0.55 .01 .00 .00 .22 .14 .11 9.000 757 633 640 757 4.1 271599.01 50.90 10.66 0.186 0.066 9.5 0.179 0.147 0.53 .02 .00-.00 .49 .16 .12 10.000 695 579 583 695 4.3 302358.52 55.67 10.65 0.188 0.066 10.5 0.177 0.164 0.54-.01-.00 .01 .20 .11 .12 11.000 577 497 500 577 5.5 294997.37 53.23 10.66 0.216 0.069 11.5 0.205 0.160 0.54-.01-.00-.01 .18 .20 .12 12.000 512 431 435 512 2.7 337856.93 59.11 10.67 0.211 0.074 12.5 0.196 0.173 0.59-.01-.00-.01 .44 .35 .12 13.000 450 395 398 450 4.0 363939.51 60.87 10.66 0.222 0.059 13.5 0.199 0.162 0.57 .01 .01 .01 .29 .24 .14 14.000 369 319 321 369 2.2 394768.63 63.90 10.65 0.227 0.064 14.5 0.202 0.164 0.56 .00 .01-.01 .21 .12 .10 15.000 329 289 292 329 3.3 386182.99 65.37 10.66 0.237 0.081 15.5 0.221 0.176 0.57-.00 .02 .01 .16 .15 .13 16.000 275 247 247 275 1.8 483123.56 72.24 10.68 0.228 0.088 16.5 0.212 0.179 0.63-.02 .01-.01 .20 .10 .13 17.000 244 220 220 244 2.5 508140.44 74.46 10.67 0.236 0.082 17.5 0.212 0.190 0.61-.00-.00 .01 .19 .11 .11 18.000 226 208 208 226 4.9 476985.77 67.48 10.67 0.274 0.119 18.5 0.251 0.155 0.50 .01-.00 .00 .19 .15 .11 19.000 197 186 186 197 1.5 492110.36 72.27 10.66 0.270 0.082 19.5 0.234 0.198 0.63-.02 .00 .00 .25 .13 .13 20.000 179 165 165 179 5.0 515954.96 74.32 10.67 0.276 0.095 20.5 0.255 0.159 0.52 .01 .01 .00 .20 .15 .12 21.000 130 121 122 130 0.8 514236.43 73.98 10.66 0.291 0.069 21.5 0.268 0.184 0.61-.02 .04-.01 .18 .14 .10 22.000 132 121 122 132 0.0 598979.41 83.52 10.68 0.269 0.094 22.5 0.257 0.159 0.52-.01-.02 .02 .27 .25 .14 23.000 137 129 131 137 2.2 687560.87 89.53 10.67 0.262 0.102 23.5 0.229 0.172 0.57 .02 .02 .00 .29 .17 .15 24.000 2516 1039 1042 2516 0.4 559991.01 94.85 10.64 0.602 -0.160 66.3 0.550 0.433 0.66 .01-.01 .01 .20 .25 .15 25.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 44485 5437 5933 44231 13.9 146938.72 42.17 10.63 0.250 0.000 7.4 0.240 0.218 0.65-.01-.00-.00 .36 .23 .18 1.000 Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2955 552 658 2899 50.3 215632.18 69.43 10.65 0.243 0.000 9.5 0.199 0.544 1.44 .00-.00 .01 .29 .20 .24 1.000 Coverage Statistics Integration of rudi001 ...1.1(1): component 1 in sample 1 (component 1 in rudi001_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.720 641 641 100.00 13.13 0.311 629 98.13 0.311 73.57 10.3 to 1.366 1260 1260 100.00 12.61 0.277 1246 98.89 0.233 51.77 9.3 to 1.193 1841 1841 100.00 11.62 0.272 1826 99.19 0.238 33.48 12.0 to 1.084 2446 2446 100.00 10.87 0.266 2429 99.30 0.226 33.65 13.4 to 1.006 3040 3040 100.00 10.24 0.263 3019 99.31 0.215 23.56 15.6 to 0.947 3640 3640 100.00 9.70 0.259 3611 99.20 0.194 25.37 17.3 to 0.900 4230 4231 99.98 9.14 0.257 4175 98.68 0.178 19.77 20.9 to 0.860 4817 4820 99.94 8.58 0.253 4708 97.68 0.126 23.55 17.0 to 0.827 5388 5396 99.85 8.04 0.251 5139 95.24 0.117 24.97 21.1 to 0.799 5933 5994 98.98 7.50 0.250 5437 90.71 0.113 19.70 20.9 Local LS refinement averages ============== 02/13/2026 15:09:46 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: 63 Averaged orientation ('UB') matrix: -0.0088908 0.0920397 0.0141924 -0.0631366 0.0068887 -0.0273903 -0.0424020 -0.0295564 0.0378118 Weighted average cell constants: A B C Alpha Beta Gamma Vol 13.0622 10.3199 20.4918 90.000 89.994 90.000 2762.32 0.0001 0.0001 0.0001 0.000 0.000 0.000 0.05 Std deviations of the 63 input local LS results: 0.0087 0.0057 0.0133 0.000 0.036 0.000 4.36 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 11.0191 0.7998 8.024 149.119 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.8129 -0.7634 0.0014 -0.3396 -0.2286 0.5103 Unconstrained global unit cell refinement ============== 02/13/2026 15:09:46 Performing final unit cell least squares on file X:\rudi001\work\rudi001_01._ma Input file contains 26610 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 37 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 (9845 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 0.500 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) 9845 0 9845 10.3213 0.7999 8.567 149.065 Orientation ('UB') matrix: -0.0087282 0.0919982 0.0142382 -0.0631095 0.0071176 -0.0273609 -0.0424475 -0.0295439 0.0378185 A B C Alpha Beta Gamma Vol 13.06238 10.32126 20.49120 89.9738 89.9564 90.0146 2762.63 0.00008 0.00007 0.00013 0.0002 0.0002 0.0002 0.03 Corrected for goodness of fit: 0.00033 0.00026 0.00051 0.0008 0.0008 0.0009 0.12 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -152.505 39.251 -61.203 Goniometer zeros (deg): 0.0000* 0.0130 0.0000* 0.0169 (*=never refined) Crystal translations (pixels): 0.0679 0.0539 -0.3843 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.5771 -0.1274 -0.0016 -0.2292 -0.2194 0.5051 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 7.24109e+06 4.48773e+05 3.93 2 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9845 9845 9325 Average input ESD (pix, pix, deg): 0.25357 0.21240 0.06577 Goodness of fit: 4.31520 4.54668 2.57708 Highest-magnitude correlations: 1 0.65633 Z-Translation1 / Y-Center1 2 -0.59275 EuChi1 / Beta1 3 0.48134 EuPhi1 / EuOmega1 New orientation is in X:\rudi001\work\rudi001_0u.p4p Constrained global unit cell refinement ================= 02/13/2026 15:09:46 Performing final unit cell least squares on file X:\rudi001\work\rudi001_01._ma Input file contains 26610 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 37 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 (9845 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 0.500 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) 9845 0 9845 10.3212 0.8000 8.567 148.994 Orientation ('UB') matrix: -0.0087406 0.0920063 0.0142485 -0.0631094 0.0071117 -0.0273612 -0.0424419 -0.0295228 0.0378139 A B C Alpha Beta Gamma Vol 13.06269 10.32117 20.49135 90.0000 89.9588 90.0000 2762.69 0.00008 0.00007 0.00013 0.0000 0.0002 0.0000 0.03 Corrected for goodness of fit: 0.00034 0.00027 0.00052 0.0000 0.0009 0.0000 0.13 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -152.523 39.244 -61.206 Goniometer zeros (deg): 0.0000* 0.0173 0.0000* 0.0187 (*=never refined) Crystal translations (pixels): 0.0593 0.0391 -0.3510 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6043 -0.1471 -0.0013 -0.2302 -0.2197 0.5056 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 4.77300e+05 4.69139e+05 4.02 2 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9845 9845 9325 Average input ESD (pix, pix, deg): 0.25357 0.21240 0.06577 Goodness of fit: 4.33675 4.72576 2.62212 Highest-magnitude correlations: 1 0.65487 Z-Translation1 / Y-Center1 2 -0.59540 EuChi1 / Beta1 3 0.49310 EuPhi1 / EuOmega1 New orientation is in X:\rudi001\work\rudi001_0m.p4p End global unit cell refinement ========================= 02/13/2026 15:09:46