SAINT V8.41 C:\bn\SAINT\saint.exe b2820wx4.slm /BATCH /CONFIG:b2820wx4.ini /NOPROMPT /PLAIN & /PRIORITY:4 /SOCKET:2000 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 38 Total topped/rescanned pixels: 131 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 175392 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 0* Spots outside active detector area: 21642* Outside frame limits: 2833* Spots exceeding frame queue size: 711* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 13* 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: 149316 Total spot components written: 149316 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 149316 Twin overlaps written: 0 Average Intensity: 59014.32 Average I/sigma: 32.1 % over "strong" threshold: 60.69 % less than 2 sigma: 7.10 % which spanned more than 1 frame: 89.74 Average X,Y,Z positional errors: 0.02 -0.02 -0.02 RMS X,Y,Z positional errors: 0.53 0.33 0.17 % X,Y,Z more than 0.5 pixel: 8.78 4.54 1.15 % X,Y,Z more than 1.0 pixel: 3.02 1.40 0.12 Avg % profile volume populated: 92.72 Avg % profile volume integrated: 17.07 Avg % profile missing I: 7.13 Avg % profile missing volume: 7.28 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: 12.03 22.77 12.24 Average spot-shape correlation: 0.773 RMS spot-shape correlation: 0.805 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.180 0.161 5235 1.0 2.0 0.329 0.150 5368 2.0 4.0 0.538 0.156 13309 4.0 8.0 0.755 0.116 23664 8.0 16.0 0.860 0.085 32401 16.0 32.0 0.885 0.083 35334 32.0 64.0 0.890 0.088 23930 64.0 128.0 0.893 0.092 8153 128.0 256.0 0.891 0.099 1922 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: 149316 LS-fit intensities scaled: 50228 Full overlaps included in above: 0 Rejected due to poor spot shape: 697 Unwritable (I, sigma too large): 0 Number written: 148619 Sorting Reflection File ============================== 03/12/2026 16:31:42 Integration of rudi002 Merging input files 1 X:\rudi002\work\rudi002_01.raw 2 X:\rudi002\work\rudi002_01A.raw 3 X:\rudi002\work\rudi002_02.raw 4 X:\rudi002\work\rudi002_03.raw 5 X:\rudi002\work\rudi002_04.raw 6 X:\rudi002\work\rudi002_05.raw 7 X:\rudi002\work\rudi002_06.raw 8 X:\rudi002\work\rudi002_07.raw 9 X:\rudi002\work\rudi002_08.raw 10 X:\rudi002\work\rudi002_09.raw 11 X:\rudi002\work\rudi002_10.raw 12 X:\rudi002\work\rudi002_11.raw 13 X:\rudi002\work\rudi002_12.raw 14 X:\rudi002\work\rudi002_13.raw 15 X:\rudi002\work\rudi002_14.raw 16 X:\rudi002\work\rudi002_15.raw 17 X:\rudi002\work\rudi002_16.raw 18 X:\rudi002\work\rudi002_17.raw 19 X:\rudi002\work\rudi002_18.raw 20 X:\rudi002\work\rudi002_19.raw 21 X:\rudi002\work\rudi002_20.raw 22 X:\rudi002\work\rudi002_21.raw 23 X:\rudi002\work\rudi002_22.raw 24 X:\rudi002\work\rudi002_23.raw 25 X:\rudi002\work\rudi002_24.raw 26 X:\rudi002\work\rudi002_25.raw 27 X:\rudi002\work\rudi002_26.raw 28 X:\rudi002\work\rudi002_27.raw Merging to output file: X:\rudi002\work\rudi002_0m.raw 4354 spot components in 4354 spots read from file 1--X:\rudi002\work\rudi002_01.raw 4360 spot components in 4360 spots read from file 2--X:\rudi002\work\rudi002_01A.raw 13471 spot components in 13471 spots read from file 3--X:\rudi002\work\rudi002_02.raw 4036 spot components in 4036 spots read from file 4--X:\rudi002\work\rudi002_03.raw 4115 spot components in 4115 spots read from file 5--X:\rudi002\work\rudi002_04.raw 4043 spot components in 4043 spots read from file 6--X:\rudi002\work\rudi002_05.raw 4088 spot components in 4088 spots read from file 7--X:\rudi002\work\rudi002_06.raw 4260 spot components in 4260 spots read from file 8--X:\rudi002\work\rudi002_07.raw 11564 spot components in 11564 spots read from file 9--X:\rudi002\work\rudi002_08.raw 10499 spot components in 10499 spots read from file 10--X:\rudi002\work\rudi002_09.raw 3164 spot components in 3164 spots read from file 11--X:\rudi002\work\rudi002_10.raw 10501 spot components in 10501 spots read from file 12--X:\rudi002\work\rudi002_11.raw 14257 spot components in 14257 spots read from file 13--X:\rudi002\work\rudi002_12.raw 3139 spot components in 3139 spots read from file 14--X:\rudi002\work\rudi002_13.raw 3168 spot components in 3168 spots read from file 15--X:\rudi002\work\rudi002_14.raw 3265 spot components in 3265 spots read from file 16--X:\rudi002\work\rudi002_15.raw 11939 spot components in 11939 spots read from file 17--X:\rudi002\work\rudi002_16.raw 3193 spot components in 3193 spots read from file 18--X:\rudi002\work\rudi002_17.raw 3097 spot components in 3097 spots read from file 19--X:\rudi002\work\rudi002_18.raw 3220 spot components in 3220 spots read from file 20--X:\rudi002\work\rudi002_19.raw 2835 spot components in 2835 spots read from file 21--X:\rudi002\work\rudi002_20.raw 3274 spot components in 3274 spots read from file 22--X:\rudi002\work\rudi002_21.raw 3190 spot components in 3190 spots read from file 23--X:\rudi002\work\rudi002_22.raw 3281 spot components in 3281 spots read from file 24--X:\rudi002\work\rudi002_23.raw 2797 spot components in 2797 spots read from file 25--X:\rudi002\work\rudi002_24.raw 3214 spot components in 3214 spots read from file 26--X:\rudi002\work\rudi002_25.raw 3145 spot components in 3145 spots read from file 27--X:\rudi002\work\rudi002_26.raw 3150 spot components in 3150 spots read from file 28--X:\rudi002\work\rudi002_27.raw 148619 spot components in 148619 spots written to file X:\rudi002\work\rudi002_0m.raw Computing Reflection File Statistics ========== 03/12/2026 16:31:51 Integration of rudi002 ................................................................................... Statistics for reflections in rudi002_0m.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of lines read (incl comments) = 148619 Number of reflection records read = 148619 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 148619 Number of spot components used = 148619 ................................................................................... Integration of rudi002 Statistics for sample 1 of 1 in rudi002_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 14.147 14.271 21.297 89.767 72.227 74.899 -1 Triclinic Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 1795 1081 1204 1792 22.1 62456.389 18.79 10.65 0.174 -0.065 3.3 0.169 0.195 0.70 1.9-.09-.03 3.2 1.1 .37 32.000 3328 1732 1843 3328 16.9 71026.440 26.79 10.76 0.165 -0.070 4.0 0.166 0.187 0.69 .16-.02 .01 .97 .58 .20 64.000 5049 2298 2430 5049 13.1 58982.223 25.34 10.85 0.162 -0.041 3.4 0.163 0.185 0.73 .09-.03 .00 .71 .53 .19 96.000 7075 2787 2929 7075 11.8 54020.155 24.76 10.95 0.170 -0.028 3.4 0.157 0.175 0.73 .07-.02-.00 .51 .48 .18 128.000 10490 3246 3407 10490 9.2 53503.957 26.27 11.09 0.160 -0.011 3.3 0.151 0.171 0.72 .03-.02-.00 .33 .31 .17 160.000 15061 4048 4223 15061 6.4 57534.076 28.91 11.30 0.175 -0.003 3.7 0.159 0.166 0.71 .03-.02-.01 .22 .27 .16 192.000 20412 4722 4907 20412 5.3 53685.630 28.11 11.57 0.179 0.009 3.7 0.157 0.169 0.72 .05-.02-.02 .16 .22 .16 224.000 22462 3955 4159 22462 4.5 53600.536 29.09 11.79 0.190 0.003 4.1 0.169 0.173 0.74 .06-.02-.02 .14 .20 .15 256.000 21167 6355 6603 21167 4.7 60881.605 34.65 11.72 0.185 0.012 4.6 0.164 0.185 0.79-.06-.02-.03 .15 .19 .15 288.000 16502 5907 6145 16502 5.2 65814.063 40.72 11.60 0.193 0.025 5.3 0.174 0.183 0.79-.05-.02-.03 .18 .23 .16 320.000 10615 4433 4781 10593 6.1 84694.716 52.43 11.42 0.188 0.039 6.5 0.173 0.180 0.77-.03-.02-.03 .26 .24 .17 352.000 6569 3157 3684 6439 7.1 61667.175 42.07 11.19 0.217 -0.008 6.5 0.200 0.188 0.73-.04-.02-.03 .39 .30 .19 384.000 3861 2024 2603 3619 10.1 47753.932 31.83 10.99 0.239 -0.043 6.3 0.218 0.207 0.75-.08-.02-.03 .55 .34 .20 416.000 2348 1206 1713 2109 15.7 35022.021 21.66 10.83 0.273 -0.104 5.4 0.258 0.221 0.77-.19-.04-.03 .90 .54 .22 448.000 1380 735 1127 1172 20.7 25256.317 13.41 10.70 0.402 -0.257 11.9 0.414 0.278 0.73-.26-.03-.03 1.3 .66 .24 480.000 505 352 469 446 21.2 35083.790 11.28 10.59 0.536 -0.442 9.7 0.525 0.287 0.65-1.6-.20-.19 3.0 1.3 .43 512.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 4677 3673 3695 4669 13.1 47837.862 20.62 10.74 0.269 -0.020 4.3 0.225 0.200 0.86 .10 .28-.03 .94 .81 .26 32.000 8355 5909 5964 8334 10.1 51963.152 25.46 10.94 0.244 0.004 4.6 0.204 0.183 0.80 .04 .01-.02 .63 .33 .18 64.000 12901 7531 7656 12853 9.1 57056.828 29.87 11.19 0.224 0.008 4.9 0.188 0.180 0.78 .03-.01-.01 .53 .22 .17 96.000 18331 8507 8781 18225 7.4 62234.053 33.37 11.46 0.212 0.007 5.2 0.179 0.183 0.78 .04-.02-.01 .45 .14 .16 128.000 23175 9860 10496 23022 6.1 63281.354 34.12 11.70 0.192 0.025 4.9 0.171 0.177 0.79 .03-.02-.01 .42 .10 .15 160.000 24192 9609 10695 23991 6.1 63753.137 34.37 11.80 0.173 0.019 4.5 0.157 0.188 0.79 .03-.01-.01 .41 .13 .15 192.000 21192 9320 10421 21020 5.6 62669.169 34.34 11.59 0.153 0.018 4.0 0.141 0.182 0.76 .02-.00-.02 .43 .15 .15 224.000 15690 7958 8873 15574 5.9 58426.737 32.71 11.33 0.148 -0.019 4.2 0.148 0.183 0.75 .00-.01-.02 .45 .21 .16 256.000 10667 6260 6981 10613 6.8 49646.711 28.22 11.01 0.164 -0.070 3.8 0.169 0.194 0.77 .00-.04-.03 .57 .34 .17 288.000 6922 4629 5078 6906 8.9 46352.215 25.07 10.93 0.187 -0.106 4.1 0.200 0.207 0.78-.00-.11-.03 .71 .53 .19 320.000 2517 1906 2074 2509 11.5 45780.009 22.03 10.94 0.211 -0.127 3.8 0.225 0.205 0.73 .01-.83-.13 1.3 1.5 .39 352.000 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 rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 5094 3012 3278 5094 3.6 52539.337 31.08 11.42 0.139 -0.026 3.3 0.135 0.177 0.76-.02-.00-.03 .15 .17 .15 30.000 15467 6387 6839 15467 4.0 55067.781 32.14 11.55 0.148 -0.010 3.6 0.142 0.177 0.76-.01-.00-.03 .14 .17 .14 60.000 23484 8782 9373 23484 4.7 59653.229 33.37 11.70 0.163 0.005 4.1 0.151 0.181 0.76-.01-.03-.03 .18 .28 .16 90.000 25859 9748 10495 25829 5.2 65428.581 36.01 11.73 0.180 0.009 4.7 0.165 0.183 0.78 .01-.04-.02 .22 .25 .16 120.000 24448 9579 10283 24319 6.4 60969.778 33.89 11.54 0.192 0.017 4.8 0.172 0.181 0.80 .01-.04-.02 .28 .25 .16 150.000 19795 9103 9803 19572 7.9 58484.720 31.93 11.29 0.201 0.011 4.8 0.177 0.183 0.80 .02-.04-.01 .35 .27 .17 180.000 15056 8233 8805 14870 9.7 58103.685 30.06 11.07 0.208 0.001 4.8 0.187 0.184 0.80 .01-.04-.01 .49 .32 .18 210.000 10844 6780 7294 10631 12.2 54410.267 25.88 10.86 0.226 -0.021 5.4 0.200 0.190 0.79 .03-.04-.02 .76 .42 .19 240.000 5817 4152 4395 5751 15.1 52150.078 21.63 10.73 0.219 -0.049 4.2 0.191 0.196 0.79 .26 .03-.03 1.5 .67 .26 270.000 2755 2095 2218 2699 20.6 45533.895 16.01 10.65 0.268 -0.134 4.3 0.219 0.219 0.79 .46 .38-.03 2.0 1.0 .31 300.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 11649 6514 7048 11649 7.4 48975.656 25.05 10.98 0.150 -0.064 3.1 0.165 0.192 0.80 .14-.17-.03 .72 .68 .21 2.000 8456 5033 5708 8378 9.0 46728.291 28.18 10.98 0.217 -0.124 5.0 0.217 0.211 0.77-.18-.15-.06 .78 .65 .22 3.000 74035 11497 12250 74032 7.6 56538.891 27.74 11.44 0.180 -0.001 3.8 0.160 0.174 0.79 .09 .00-.01 .55 .26 .16 4.000 54479 11779 14003 53657 6.2 66128.330 39.87 11.55 0.196 0.025 5.7 0.176 0.184 0.84-.05-.00-.02 .36 .19 .16 5.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 46946 10247 10902 46946 4.3 57783.137 32.95 11.63 0.157 -0.002 3.9 0.147 0.179 0.77-.01-.02-.03 .17 .24 .15 2.000 5558 2775 3821 5185 12.6 46420.214 28.21 10.92 0.231 -0.086 7.4 0.224 0.222 0.74-.20-.09-.05 1.0 .53 .22 3.000 856 657 718 853 13.4 37542.697 21.88 10.92 0.280 -0.166 4.8 0.269 0.216 0.79-.40-.49-.10 1.0 1.2 .32 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 1394 1099 1196 1394 9.0 50982.646 24.10 10.93 0.148 -0.066 3.0 0.166 0.194 0.80 .29-.53-.06 .82 1.2 .31 6.000 10573 5328 5802 10573 11.2 59778.543 26.71 10.94 0.154 -0.050 3.4 0.166 0.188 0.80 .23-.10-.00 1.1 .53 .20 7.000 29262 9602 10122 29259 10.2 57653.258 26.51 11.20 0.177 -0.012 3.7 0.154 0.175 0.80 .10 .02-.00 .69 .32 .17 8.000 36082 8604 8703 36082 5.9 56840.597 30.98 11.58 0.218 0.025 4.8 0.184 0.174 0.78 .02-.01-.02 .17 .20 .16 9.000 17948 5833 7138 17424 7.3 73000.128 45.67 11.40 0.216 0.030 6.9 0.197 0.193 0.81-.05 .01-.02 .50 .23 .18 10.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.780 18085 8130 9079 17841 8.0 61991.527 30.70 11.42 0.194 0.002 4.7 0.171 0.195 0.78 .04-.01-.01 .51 .33 .17 36.571 19114 8232 9161 18964 8.2 61411.646 30.67 11.40 0.195 0.003 4.7 0.175 0.186 0.76 .04-.02-.02 .49 .30 .17 72.363 19086 8462 8794 19067 8.2 60911.563 30.59 11.38 0.184 -0.005 4.7 0.173 0.175 0.78 .04-.03-.03 .51 .32 .17 108.154 18964 8287 8832 18949 7.7 62089.037 31.01 11.38 0.189 0.004 4.5 0.176 0.172 0.79 .05-.03-.03 .54 .31 .17 143.946 17361 7818 8753 17193 8.2 63104.639 31.26 11.38 0.201 0.014 4.9 0.184 0.172 0.78 .05-.03-.03 .57 .34 .17 179.737 5349 3514 3779 5178 4.8 51962.446 31.76 11.34 0.159 -0.008 3.8 0.126 0.186 0.82 .01-.01-.01 .44 .28 .16 215.529 3585 2407 2427 3580 4.8 55786.018 34.75 11.34 0.181 0.003 4.4 0.125 0.200 0.94 .00-.02-.00 .51 .29 .16 251.320 3638 2398 2418 3636 5.5 53313.379 33.31 11.40 0.193 0.027 4.4 0.130 0.199 0.96-.02-.04-.01 .48 .30 .16 287.112 3657 2328 2439 3647 5.7 52720.123 32.49 11.43 0.198 0.016 4.6 0.126 0.197 0.91-.04-.05-.02 .53 .33 .17 322.903 3618 2315 2406 3596 6.3 54986.498 33.42 11.43 0.194 0.033 4.5 0.141 0.178 0.80-.05-.02-.01 .56 .37 .18 358.695 3652 2407 2434 3647 6.2 58194.272 35.06 11.43 0.200 0.044 4.8 0.160 0.172 0.72-.04 .01-.04 .59 .41 .19 394.486 3615 2369 2401 3610 6.3 58927.833 35.63 11.44 0.217 0.013 5.2 0.171 0.177 0.69-.02-.02-.04 .54 .33 .18 430.278 3587 2270 2381 3564 6.0 52828.578 32.69 11.50 0.218 0.016 5.5 0.177 0.158 0.62-.00-.05-.02 .50 .37 .18 466.069 3549 2274 2365 3531 5.4 54636.113 32.67 11.58 0.194 0.002 4.6 0.176 0.133 0.52 .02-.04 .01 .46 .28 .18 501.861 3639 2415 2444 3630 4.8 56171.210 33.30 11.61 0.167 -0.003 4.1 0.184 0.131 0.52 .01-.01-.01 .59 .38 .18 537.652 3619 2379 2404 3616 5.1 57464.826 33.74 11.56 0.130 0.004 3.3 0.180 0.156 0.64-.01-.01-.02 .55 .33 .17 573.444 3616 2304 2420 3599 5.0 54521.024 32.43 11.52 0.113 -0.017 2.8 0.170 0.185 0.73-.01-.01-.02 .57 .30 .17 609.235 3658 2357 2448 3646 5.2 53155.868 31.65 11.51 0.130 -0.059 3.2 0.172 0.195 0.75-.01-.04-.02 .53 .33 .18 645.027 3646 2402 2426 3643 7.2 48325.210 29.72 11.47 0.159 -0.097 3.8 0.175 0.222 0.80-.01-.02-.01 .51 .34 .18 680.818 3581 2386 2399 3579 6.6 47713.102 29.37 11.43 0.180 -0.101 4.1 0.167 0.218 0.80 .00-.02-.00 .55 .37 .18 716.610 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 8774 5064 5204 8714 5.8 62804.317 33.43 11.45 0.136 0.053 3.5 0.119 0.168 0.76 .03-.02-.03 .45 .30 .16 10.000 9207 5377 5713 9069 5.7 63992.683 33.66 11.44 0.134 0.043 3.4 0.121 0.166 0.76 .05-.02-.03 .51 .31 .17 20.000 8453 4823 5278 8316 5.8 61088.983 32.50 11.45 0.132 0.040 3.3 0.121 0.169 0.79 .05-.03-.03 .52 .29 .16 30.000 7086 3684 4176 7081 5.4 69150.879 35.50 11.45 0.140 0.053 4.4 0.125 0.158 0.77 .07-.04-.03 .57 .33 .17 40.000 7056 3482 4091 7054 5.6 65975.612 34.62 11.46 0.137 0.053 3.6 0.126 0.152 0.75 .08-.04-.04 .61 .37 .17 50.000 5676 3208 3698 5676 5.3 65332.926 33.67 11.44 0.146 0.052 3.8 0.129 0.150 0.74 .07-.04-.04 .60 .37 .17 60.000 3004 2374 2385 3003 6.2 60972.460 31.68 11.32 0.152 -0.005 3.8 0.110 0.175 0.78 .02-.01-.02 .40 .26 .16 70.000 2993 2295 2345 2991 5.6 61745.368 31.95 11.31 0.160 -0.001 4.0 0.114 0.167 0.73 .02-.02-.02 .41 .29 .16 80.000 2967 2216 2293 2959 6.5 63394.357 33.09 11.32 0.161 -0.014 4.2 0.117 0.180 0.76 .02-.03-.02 .50 .34 .16 90.000 2993 2179 2238 2984 5.4 60012.897 31.59 11.33 0.163 -0.008 4.2 0.117 0.184 0.80 .03-.01-.02 .47 .29 .16 100.000 3017 2169 2205 3009 6.3 63834.312 33.27 11.34 0.158 0.015 4.0 0.116 0.179 0.79 .03-.03-.02 .53 .35 .17 110.000 3011 2128 2142 3009 5.4 62667.693 32.33 11.35 0.161 0.027 3.8 0.120 0.179 0.83 .03-.02-.01 .51 .30 .16 120.000 2974 2098 2107 2974 5.3 63433.354 32.67 11.37 0.168 0.044 4.0 0.126 0.179 0.82 .02-.01-.01 .52 .30 .16 130.000 2779 2067 2069 2779 5.8 65465.136 33.08 11.38 0.181 0.068 4.2 0.134 0.178 0.84 .00-.03-.02 .51 .31 .16 140.000 2307 1632 1688 2303 6.6 61542.195 31.24 11.36 0.208 0.070 4.6 0.144 0.198 0.96-.03-.07-.02 .42 .28 .17 150.000 2249 1587 1653 2242 5.3 64430.969 32.24 11.38 0.218 0.067 4.9 0.146 0.194 0.90-.04-.03-.01 .51 .31 .17 160.000 2285 1594 1667 2276 7.1 61334.833 30.85 11.38 0.211 0.077 4.6 0.153 0.189 0.88-.04-.04-.01 .48 .36 .18 170.000 2241 1580 1628 2226 6.6 64200.925 32.66 11.38 0.211 0.066 4.7 0.163 0.174 0.78-.04-.00-.01 .63 .38 .18 180.000 2230 1597 1616 2226 9.1 55889.643 31.33 11.36 0.270 -0.034 6.2 0.235 0.183 0.67-.06 .01-.04 .61 .39 .19 190.000 2290 1648 1657 2289 11.3 52518.033 29.52 11.32 0.338 -0.105 7.5 0.300 0.198 0.64-.02 .01-.03 .57 .41 .19 200.000 2238 1612 1627 2237 10.8 50426.965 28.24 11.36 0.349 -0.113 7.2 0.303 0.204 0.65-.02-.03-.04 .59 .39 .19 210.000 2281 1597 1641 2271 11.1 54034.694 29.98 11.36 0.352 -0.129 7.8 0.306 0.199 0.63 .01-.04-.04 .53 .33 .19 220.000 2257 1572 1634 2246 10.5 48018.643 26.98 11.38 0.361 -0.126 7.6 0.323 0.180 0.57-.01-.05-.02 .55 .37 .19 230.000 2229 1555 1629 2217 12.0 47365.366 26.61 11.45 0.362 -0.145 7.9 0.333 0.168 0.54 .01-.04 .01 .51 .32 .19 240.000 2245 1575 1623 2234 10.3 50843.885 27.39 11.46 0.326 -0.154 6.9 0.308 0.150 0.48 .02-.04 .02 .50 .32 .19 250.000 2297 1632 1657 2290 10.1 51310.640 28.21 11.49 0.299 -0.129 6.2 0.309 0.143 0.48 .04-.01 .00 .60 .41 .19 260.000 2257 1639 1648 2255 10.7 50666.530 27.56 11.48 0.305 -0.153 6.6 0.327 0.152 0.50-.00-.01-.00 .62 .35 .19 270.000 2267 1623 1631 2266 10.6 53233.750 28.73 11.46 0.247 -0.111 5.4 0.293 0.165 0.58-.00-.01-.01 .58 .35 .18 280.000 2342 1660 1706 2336 10.8 52933.357 28.71 11.43 0.268 -0.157 5.9 0.328 0.193 0.64-.01-.01-.01 .55 .31 .18 290.000 4432 2998 3594 4299 8.1 48082.362 27.37 11.43 0.207 -0.104 4.3 0.242 0.203 0.77-.01-.00-.01 .51 .29 .17 300.000 4381 2719 3390 4221 7.8 47120.626 26.89 11.42 0.211 -0.103 4.5 0.238 0.194 0.74-.00-.01-.02 .38 .25 .17 310.000 4400 2699 3361 4307 9.1 48392.137 27.35 11.40 0.215 -0.113 4.5 0.240 0.200 0.77 .00-.01-.01 .57 .35 .18 320.000 4464 3159 3531 4449 8.7 49983.959 28.05 11.40 0.234 -0.130 5.1 0.249 0.221 0.85-.00-.02-.01 .46 .31 .17 330.000 9011 5619 5821 9000 7.4 58096.706 31.37 11.48 0.178 0.015 4.3 0.164 0.191 0.80 .04-.00-.01 .57 .34 .17 340.000 9179 5581 5687 9173 7.2 58937.162 31.83 11.46 0.167 0.031 4.1 0.151 0.185 0.80 .03-.03-.02 .48 .32 .17 350.000 8747 5131 5178 8735 6.5 57922.324 31.54 11.44 0.168 0.043 4.0 0.151 0.179 0.79 .04-.02-.02 .52 .32 .17 360.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 12924 7393 7689 12924 23.7 63955.338 20.09 10.90 0.500 -0.241 11.3 0.459 0.183 0.63 .01-.02 .00 .54 .34 .19 0.227 7785 6959 7436 7779 6.0 46923.393 27.99 11.46 0.110 -0.039 2.3 0.112 0.207 0.79-.05-.02-.01 .39 .28 .17 0.453 7913 6044 7020 7696 5.7 49514.721 28.33 11.46 0.152 0.002 3.2 0.153 0.178 0.81-.02 .00-.01 .35 .22 .16 0.680 8495 6054 7091 8207 5.6 50470.805 28.67 11.40 0.134 0.022 2.9 0.116 0.188 0.92-.01 .01-.01 .37 .24 .16 0.906 7946 6567 7365 7737 5.2 54757.151 31.83 11.41 0.151 0.021 4.2 0.143 0.169 0.77 .01 .01-.01 .43 .27 .16 1.133 6406 5951 5954 6406 4.2 84652.653 40.17 11.65 0.254 0.245 7.6 0.222 0.139 0.72 .10-.02 .01 .65 .37 .18 1.359 6292 5608 5750 6242 5.6 55781.676 33.38 11.43 0.147 -0.002 3.7 0.145 0.195 0.83 .05-.02-.02 .57 .35 .18 1.586 6070 5774 5996 5999 5.6 42226.691 30.28 11.44 0.172 -0.158 3.8 0.143 0.231 0.77-.02-.03-.01 .29 .30 .18 1.812 6243 4899 5398 6240 5.6 57457.201 35.03 11.44 0.161 -0.029 4.3 0.131 0.180 0.82 .03-.02-.03 .50 .30 .17 2.039 6067 5902 5974 6066 5.8 45899.107 35.70 11.34 0.230 -0.223 5.9 0.149 0.255 0.89-.07-.03-.03 .52 .36 .19 2.265 7332 6733 7069 7325 5.7 45287.315 31.40 11.35 0.173 -0.157 4.0 0.163 0.212 0.75-.05-.03-.03 .44 .32 .16 2.492 7947 7134 7681 7899 6.3 42334.151 28.46 11.46 0.170 -0.160 3.5 0.161 0.223 0.75-.14-.03-.04 .65 .38 .19 2.718 7342 5228 5790 7340 5.5 66337.914 34.78 11.50 0.153 0.090 4.0 0.145 0.151 0.67 .05-.04-.03 .56 .32 .16 2.945 7081 5821 6321 7081 5.6 64882.437 35.55 11.50 0.144 0.057 3.8 0.125 0.190 0.90 .08-.02-.02 .59 .35 .16 3.171 6605 6329 6342 6605 5.0 72914.988 37.76 11.51 0.156 0.133 4.4 0.133 0.136 0.61 .10-.01 .00 .52 .32 .15 3.398 7136 5773 6253 7136 5.5 68540.904 35.22 11.54 0.135 0.084 3.5 0.131 0.137 0.67 .12-.03-.03 .69 .41 .18 3.624 7219 5200 5810 7219 6.4 60639.330 33.11 11.47 0.130 -0.030 3.4 0.091 0.213 0.95 .10-.04-.04 .61 .39 .18 3.851 7143 5811 6305 7142 5.2 66168.578 35.05 11.54 0.114 0.064 3.1 0.108 0.154 0.74 .08-.03-.04 .54 .31 .16 4.077 7390 6401 6791 7390 5.3 71623.029 36.95 11.53 0.130 0.101 3.6 0.110 0.158 0.78 .09-.04-.04 .52 .34 .16 4.304 7283 5459 6030 7283 5.7 67894.783 35.52 11.48 0.128 0.070 3.5 0.115 0.174 0.84 .08-.04-.03 .59 .32 .16 4.530 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 4354 2370 2373 4354 9.7 132974.83 27.56 10.89 0.189 0.153 4.4 0.152 0.135 0.61 .00-.00-.00 .32 .22 .17 2.000 4360 4151 4151 4360 55.2 9303.494 3.08 10.54 6.391 -6.969 26.7 6.118 1.136 0.51 .07-.03 .02 .80 .47 .24 3.000 13471 10355 11147 13465 5.9 47457.099 28.38 11.40 0.110 -0.036 2.3 0.107 0.205 0.81-.04-.02-.01 .38 .28 .17 4.000 4036 3355 4036 3899 4.9 55595.492 29.98 11.54 0.141 0.094 3.1 0.141 0.141 0.65-.02 .02-.01 .36 .24 .16 5.000 4115 3407 4115 3969 6.3 42082.904 25.42 11.41 0.206 -0.164 3.8 0.218 0.198 0.90 .00-.00-.02 .33 .19 .18 6.000 4043 3352 4043 3905 4.6 54460.035 31.29 11.35 0.122 0.097 2.8 0.088 0.194 1.03-.02 .01-.00 .37 .26 .15 7.000 4088 3381 4088 3931 6.7 48465.505 26.31 11.46 0.115 0.002 2.4 0.103 0.152 0.68 .00 .00-.02 .39 .24 .18 8.000 4260 3542 4260 4124 5.1 45443.669 29.99 11.31 0.147 -0.087 3.1 0.161 0.215 1.12-.03 .02-.01 .32 .20 .15 9.000 11564 7248 7253 11562 4.8 79523.783 38.48 11.62 0.213 0.193 6.6 0.198 0.140 0.71 .10-.02 .00 .67 .38 .18 10.000 10499 9663 10029 10379 5.7 42629.082 30.64 11.37 0.169 -0.151 3.7 0.131 0.231 0.84-.02-.02-.02 .29 .30 .17 11.000 3164 2694 3164 3164 4.6 69732.195 36.46 11.52 0.119 0.087 3.2 0.091 0.172 0.99 .08-.02-.03 .61 .31 .16 12.000 10501 9787 9911 10498 5.9 46181.577 35.10 11.37 0.225 -0.217 5.8 0.179 0.238 0.81-.06-.03-.03 .48 .34 .19 13.000 14257 10796 11670 14200 6.0 42829.725 29.05 11.39 0.172 -0.157 3.6 0.153 0.233 0.81-.11-.03-.03 .58 .35 .18 14.000 3139 2675 3138 3139 5.9 71517.610 34.85 11.60 0.141 0.120 3.7 0.145 0.120 0.57 .09-.03-.03 .62 .34 .17 15.000 3168 2702 3168 3168 4.8 73668.716 37.38 11.47 0.147 0.138 4.0 0.124 0.145 0.73 .07-.04-.03 .46 .29 .16 16.000 3265 2800 3264 3265 4.9 68109.859 36.72 11.55 0.149 0.101 4.0 0.138 0.160 0.93 .11-.04-.04 .64 .38 .17 17.000 11939 9414 9436 11939 5.6 67527.623 36.19 11.48 0.141 0.074 3.8 0.121 0.164 0.74 .09-.01-.00 .55 .32 .15 18.000 3193 2722 3193 3193 5.1 75486.926 37.08 11.56 0.164 0.157 4.5 0.163 0.108 0.53 .08-.04-.03 .56 .34 .16 19.000 3097 2624 3097 3097 6.2 63678.529 33.03 11.58 0.105 0.032 2.6 0.107 0.139 0.70 .17-.04-.06 .91 .57 .22 20.000 3220 2761 3220 3220 4.8 67114.556 36.35 11.37 0.107 0.056 3.0 0.088 0.205 1.04 .07-.04-.04 .52 .32 .16 21.000 2835 2830 2835 2835 8.0 53136.282 29.79 11.52 0.185 -0.154 4.4 0.095 0.274 1.07 .09-.04-.05 .54 .35 .17 22.000 3274 2906 3274 3273 5.9 65344.868 34.25 11.55 0.117 0.054 3.2 0.125 0.126 0.53 .08-.02-.03 .59 .32 .16 23.000 3190 2837 3189 3190 4.8 65070.430 34.71 11.55 0.103 0.054 2.8 0.090 0.180 1.01 .08-.04-.04 .51 .32 .17 24.000 3281 2911 3280 3281 4.1 73365.227 38.95 11.51 0.134 0.116 3.7 0.108 0.160 0.79 .07-.07-.04 .46 .28 .14 25.000 2797 2788 2796 2797 6.5 69435.478 35.07 11.52 0.112 0.079 3.0 0.102 0.137 0.57 .10-.01-.04 .57 .36 .17 26.000 3214 2849 3214 3214 5.1 69678.921 36.02 11.56 0.141 0.078 3.8 0.126 0.151 0.81 .09-.02-.04 .55 .35 .17 27.000 3145 2803 3145 3145 6.0 67004.869 36.37 11.45 0.122 0.054 3.4 0.092 0.217 1.14 .08-.04-.03 .58 .29 .16 28.000 3150 2794 3149 3150 5.5 69800.488 35.31 11.48 0.133 0.106 3.5 0.134 0.116 0.54 .07-.04-.03 .58 .33 .16 29.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3350 2019 2190 3302 98.6 63.096 0.03 10.93 5.426-126.853 3.6 5.129 1.738 0.64 .10-.04-.01 1.2 .66 .27 0.100 2365 1550 1717 2330 90.0 1582.840 0.95 11.06 3.881 -4.044 2.9 3.823 1.275 0.61 .04-.03-.01 1.1 .60 .27 0.200 3044 1839 2066 2996 69.9 2244.338 1.60 11.14 2.718 -2.484 4.7 2.734 0.978 0.64 .07-.03-.02 1.0 .55 .26 0.300 3661 2191 2442 3614 43.2 3029.205 2.36 11.19 2.333 -2.112 3.3 2.361 0.807 0.61 .06-.04-.02 .95 .53 .25 0.400 4425 2603 2877 4375 20.7 7801.937 6.26 11.29 0.885 -0.665 3.1 0.845 0.345 0.63 .04-.03-.02 .84 .47 .24 0.500 5906 3392 3751 5832 7.0 11958.206 9.31 11.35 0.609 -0.381 3.3 0.582 0.274 0.65 .04-.02-.02 .78 .44 .23 0.600 11262 5811 6403 11170 1.0 29958.213 20.14 11.48 0.262 -0.028 3.4 0.246 0.189 0.69 .03-.02-.02 .62 .37 .20 0.700 19145 8605 9414 19031 0.1 47784.999 26.90 11.55 0.195 0.011 3.7 0.178 0.183 0.76 .02-.02-.02 .47 .30 .17 0.800 49961 10774 12066 49685 0.0 66414.647 33.40 11.54 0.170 0.026 4.4 0.155 0.186 0.81 .02-.02-.02 .39 .25 .15 0.900 45500 9033 9879 45381 0.0 89158.535 42.74 11.32 0.158 0.011 5.7 0.140 0.174 0.80 .02-.03-.03 .30 .26 .14 1.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 126045 13061 14964 125592 6.1 61514.715 33.95 11.46 0.184 0.001 4.7 0.167 0.184 0.82 .01-.02-.02 .28 .19 .15 0.050 4028 3017 3387 3962 11.3 43703.158 23.64 11.20 0.201 -0.011 3.5 0.189 0.201 0.83 .02-.04-.03 .56 .40 .19 0.100 2526 2042 2299 2470 11.1 40884.628 22.10 11.16 0.197 -0.035 3.4 0.176 0.207 0.84 .03-.05-.03 .76 .55 .22 0.150 2427 1987 2197 2406 10.2 63394.992 31.60 11.19 0.174 0.005 4.4 0.161 0.176 0.72 .02-.05-.03 .83 .54 .22 0.200 2768 2175 2452 2708 10.0 52503.436 26.02 11.22 0.186 0.020 3.7 0.169 0.177 0.72 .03-.04-.03 .77 .48 .20 0.250 2027 1648 1891 1964 13.5 37508.574 18.45 11.16 0.200 -0.013 2.9 0.193 0.208 0.84 .11-.07-.04 1.2 .73 .26 0.300 1480 1257 1401 1453 13.1 41798.317 19.22 11.13 0.222 -0.030 3.3 0.200 0.204 0.81 .25-.04-.04 1.4 .65 .25 0.350 1853 1561 1726 1824 12.9 44679.382 19.24 11.22 0.244 -0.046 3.5 0.232 0.199 0.79 .19-.10-.06 1.3 .76 .25 0.400 1662 1360 1549 1623 15.9 35998.393 14.33 11.13 0.260 -0.058 3.0 0.241 0.213 0.84 .19-.07-.04 1.5 .85 .28 0.450 1298 1043 1221 1252 17.7 31851.851 11.32 11.07 0.265 -0.016 2.5 0.224 0.240 0.98 .28-.11-.04 1.9 1.1 .33 0.500 1201 1006 1136 1184 18.2 33474.746 11.10 11.10 0.246 0.005 2.2 0.229 0.229 0.93 .31-.06-.04 2.0 1.2 .33 0.550 1304 1120 1235 1278 17.0 45961.031 14.98 11.16 0.217 0.027 2.5 0.199 0.196 0.80 .31-.07-.03 1.7 1.1 .32 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 rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 10756 6957 7575 10652 8.8 44986.621 25.76 11.38 0.194 -0.014 3.7 0.178 0.193 0.79 .03-.02-.02 .51 .29 .17 0.050 8170 5707 6175 8104 8.7 52078.613 28.62 11.37 0.209 -0.025 4.6 0.192 0.190 0.78 .03-.01-.01 .49 .28 .16 0.100 6300 4632 4999 6243 7.1 62767.384 32.47 11.39 0.190 0.002 4.8 0.170 0.176 0.74 .04-.02-.01 .57 .35 .17 0.150 4929 3744 4019 4899 5.9 76693.865 37.02 11.41 0.193 -0.011 5.7 0.179 0.177 0.74 .04-.03-.02 .55 .45 .18 0.200 4000 3091 3322 3985 5.2 82171.135 39.37 11.46 0.173 0.008 5.6 0.157 0.170 0.72 .05-.04-.01 .61 .41 .18 0.250 5526 4055 4371 5506 4.7 83658.216 39.83 11.48 0.172 0.017 5.4 0.156 0.174 0.74 .02-.03-.02 .53 .35 .16 0.300 6294 4514 4902 6277 5.6 71601.956 35.91 11.46 0.169 0.009 4.7 0.157 0.175 0.74 .01-.02-.02 .53 .34 .17 0.350 8181 5624 6162 8132 6.1 59643.341 32.33 11.43 0.183 0.008 4.4 0.164 0.184 0.79-.00-.02-.02 .55 .35 .18 0.400 10353 6578 7210 10305 7.5 50803.977 28.42 11.42 0.177 0.005 3.8 0.161 0.181 0.77 .02-.02-.02 .48 .30 .17 0.450 10266 6599 7209 10221 7.8 46818.149 26.67 11.41 0.196 -0.008 4.3 0.179 0.187 0.76 .02-.02-.02 .49 .31 .17 0.500 11860 7251 7909 11786 7.8 46690.882 26.64 11.42 0.202 -0.007 4.0 0.184 0.188 0.77 .02-.02-.01 .47 .29 .17 0.550 9204 6200 6727 9154 7.4 53137.685 29.02 11.42 0.178 0.010 3.9 0.162 0.184 0.79 .03-.02-.02 .51 .29 .17 0.600 7020 4976 5401 6975 6.9 65172.052 34.49 11.44 0.177 0.014 4.6 0.157 0.179 0.76 .03-.02-.02 .51 .34 .17 0.650 5367 3961 4288 5335 5.6 75831.690 37.24 11.47 0.175 0.013 5.1 0.162 0.170 0.73 .05-.03-.02 .66 .40 .18 0.700 4246 3247 3484 4239 4.9 80712.616 38.91 11.48 0.185 -0.001 6.3 0.170 0.177 0.73 .03-.02-.03 .57 .34 .17 0.750 5259 3901 4190 5236 4.8 83144.466 40.16 11.47 0.180 0.008 5.7 0.162 0.177 0.75 .02-.03-.03 .61 .36 .17 0.800 5708 4239 4592 5684 5.6 69362.197 35.09 11.42 0.186 -0.005 5.1 0.170 0.177 0.74 .02-.02-.03 .54 .31 .17 0.850 7347 5164 5656 7299 7.3 57403.798 31.03 11.39 0.197 -0.007 4.6 0.173 0.182 0.76 .02-.03-.03 .51 .30 .17 0.900 8990 6038 6617 8921 8.3 49550.199 27.46 11.38 0.189 0.000 4.0 0.169 0.184 0.78 .02-.03-.03 .54 .33 .17 0.950 8843 6098 6608 8763 9.5 43502.209 25.17 11.36 0.202 -0.018 3.8 0.187 0.188 0.76 .02-.02-.02 .48 .31 .17 1.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) PeakCts # 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 1465.379 584 522 581 584 12.8 6974.096 7.38 11.79 0.194 -0.137 1.5 0.247 0.296 1.28 .01 .01-.02 .18 .07 .18 2930.758 9002 6141 6494 8985 6.8 16064.741 13.42 11.76 0.227 -0.152 2.6 0.195 0.264 0.93-.01-.01-.02 .16 .10 .15 5861.516 21123 9819 10674 21054 8.0 33505.022 20.43 11.49 0.336 -0.216 5.4 0.314 0.245 0.80-.01-.01-.02 .21 .13 .16 11723.031 44920 11465 12639 44800 6.2 45671.596 25.05 11.65 0.195 -0.011 3.7 0.173 0.197 0.81 .00-.02-.02 .23 .17 .16 23446.062 40813 12079 13437 40593 6.2 67978.338 33.69 11.37 0.176 0.029 4.6 0.157 0.184 0.82 .01-.02-.02 .38 .25 .16 46892.125 22396 10292 11422 22124 7.9 84578.399 41.29 11.05 0.156 0.041 4.8 0.147 0.178 0.80 .03-.03-.02 .72 .46 .19 93784.250 8030 4783 5399 7862 10.9 115048.51 52.42 10.90 0.148 0.037 5.9 0.140 0.175 0.73 .21-.06-.03 1.2 .71 .23 187568.500 1630 1216 1393 1594 15.2 137199.91 54.80 10.79 0.149 0.013 11.6 0.142 0.168 0.64 .72-.08 .02 2.2 1.2 .32 375137.000 121 96 114 120 16.5 248251.75 105.62 10.79 0.167 0.080 12.3 0.155 0.123 0.47 .09-.31 .03 2.2 1.8 .40 750274.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 1.360 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 2.719 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 4.079 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 5.438 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 6.798 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 8.157 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 9.517 23874 10004 11239 23448 19.7 42816.279 17.81 10.71 0.437 -0.279 8.0 0.414 0.252 0.74 .11 .00-.02 1.2 .61 .24 10.876 113046 13129 15072 112569 5.0 58997.272 33.96 11.46 0.152 0.023 3.8 0.135 0.181 0.82 .01-.03-.02 .27 .25 .16 12.236 11699 5582 5882 11699 2.6 90820.793 43.76 12.45 0.162 0.125 4.7 0.146 0.138 0.68 .02-.01-.03 .13 .07 .13 13.595 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 950 590 864 855 30.6 11040.080 6.04 10.75 0.462 -0.310 2.8 0.546 0.454 1.17-2.4-.47-.19 2.9 1.8 .55 -1.380 220 163 215 204 23.6 14360.822 7.70 10.80 0.349 -0.190 2.3 0.326 0.343 1.12-1.3-.11-.06 1.3 .73 .33 -1.260 281 224 278 272 26.0 11460.906 6.30 10.85 0.284 -0.112 1.7 0.265 0.344 1.23-1.2-.08-.06 1.2 .73 .33 -1.140 365 285 357 354 27.1 11519.460 6.16 10.84 0.255 -0.070 1.5 0.248 0.341 1.34-1.1-.13-.06 1.1 .68 .32 -1.020 478 388 462 465 26.8 12513.841 7.30 10.88 0.329 -0.162 2.2 0.320 0.330 1.13-.96-.16-.06 .96 .70 .32 -0.900 695 560 675 670 21.3 15104.589 8.62 10.90 0.308 -0.119 2.1 0.288 0.323 1.17-.84-.09-.06 .84 .58 .29 -0.780 1068 843 1010 1035 21.3 15193.719 8.58 10.96 0.336 -0.150 2.4 0.330 0.302 0.98-.72-.09-.07 .72 .54 .29 -0.660 1426 1124 1310 1388 18.9 15974.015 9.50 11.02 0.289 -0.086 2.3 0.288 0.300 1.14-.59-.08-.04 .59 .44 .27 -0.540 2333 1846 2077 2294 17.7 18543.108 11.11 11.14 0.253 -0.089 2.3 0.229 0.271 1.03-.47-.07-.06 .48 .36 .26 -0.420 4196 3132 3472 4139 13.6 22094.898 13.42 11.25 0.218 -0.074 2.4 0.194 0.243 0.95-.35-.04-.06 .36 .28 .23 -0.300 9369 5931 6412 9317 9.4 33661.085 20.00 11.35 0.211 -0.103 4.1 0.205 0.228 0.86-.23-.03-.05 .23 .21 .19 -0.180 25139 9711 10456 25067 4.9 60621.512 33.28 11.48 0.178 -0.022 4.5 0.170 0.188 0.79-.11-.02-.03 .12 .14 .13 -0.060 49745 10567 11436 49666 3.1 81959.541 43.56 11.50 0.170 0.016 5.6 0.153 0.181 0.78 .00-.01-.01 .04 .11 .10 0.060 28682 9569 10247 28636 4.3 66177.661 33.30 11.55 0.187 0.024 4.8 0.165 0.177 0.78 .11-.01-.01 .12 .14 .12 0.180 10607 6425 6959 10539 8.2 42246.075 22.87 11.44 0.238 -0.002 3.9 0.215 0.209 0.87 .23-.01-.01 .23 .20 .18 0.300 4389 3324 3673 4339 14.3 24979.127 14.40 11.24 0.297 -0.091 3.1 0.277 0.231 0.84 .35-.01-.00 .35 .29 .23 0.420 2372 1880 2119 2329 17.7 23606.925 12.70 11.10 0.317 -0.107 2.9 0.308 0.252 0.89 .47 .00 .00 .48 .38 .25 0.540 1595 1323 1476 1572 19.2 19851.276 10.27 11.01 0.269 -0.054 2.2 0.247 0.251 0.95 .59 .01 .01 .59 .45 .26 0.660 1023 851 980 995 20.1 18768.830 9.50 10.94 0.361 -0.140 2.8 0.356 0.301 1.05 .72-.05 .01 .72 .59 .28 0.780 671 560 651 653 23.7 18058.390 8.83 10.88 0.321 -0.070 2.3 0.288 0.276 1.04 .84-.01 .00 .84 .61 .29 0.900 497 399 480 479 25.6 15102.322 7.64 10.87 0.292 -0.055 1.8 0.263 0.270 1.05 .96 .00-.01 .96 .67 .31 1.020 422 361 412 408 28.0 15377.954 7.20 10.83 0.302 -0.032 1.8 0.280 0.272 1.04 1.1-.08-.01 1.1 .78 .32 1.140 305 250 300 288 27.2 17682.777 8.35 10.82 0.239 -0.068 1.7 0.216 0.266 1.03 1.2 .00-.04 1.2 .78 .33 1.260 220 180 216 215 24.5 15011.916 7.56 10.79 0.257 -0.061 1.7 0.235 0.295 1.15 1.3-.01-.05 1.3 .89 .34 1.380 1571 1096 1299 1537 30.4 17606.725 6.26 10.71 0.284 -0.030 1.5 0.261 0.273 1.13 3.2-.20-.09 3.8 1.9 .54 1.500 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 795 640 743 777 25.9 17578.266 7.86 10.86 0.314 -0.169 2.2 0.296 0.285 0.92 .70-2.7-.32 3.7 3.0 .73 -1.380 121 102 121 118 25.6 28529.051 13.31 10.86 0.232 -0.108 2.6 0.233 0.249 0.92 .25-1.3-.17 1.9 1.3 .42 -1.260 145 128 145 144 23.4 22311.980 9.54 10.84 0.218 -0.106 2.1 0.223 0.251 0.97 .42-1.2-.14 1.9 1.2 .39 -1.140 197 171 194 193 21.3 22451.753 11.30 10.84 0.275 -0.128 2.6 0.269 0.229 0.72 .14-1.1-.12 1.9 1.1 .40 -1.020 264 233 258 262 21.6 22770.155 11.70 10.86 0.249 -0.047 2.4 0.215 0.256 0.93 .21-.96-.07 1.6 .96 .37 -0.900 386 325 382 383 23.3 24586.485 12.85 10.87 0.222 -0.095 2.5 0.234 0.227 0.82 .07-.84-.11 1.3 .84 .35 -0.780 621 532 603 614 19.5 21154.025 11.17 10.89 0.271 -0.156 2.8 0.258 0.242 0.82 .08-.72-.08 1.3 .72 .33 -0.660 961 823 924 951 20.0 22325.555 11.82 10.89 0.274 -0.127 2.8 0.269 0.247 0.85 .06-.59-.06 1.1 .59 .30 -0.540 1487 1264 1404 1470 17.9 24366.397 13.73 10.95 0.280 -0.128 3.1 0.260 0.259 0.89 .01-.47-.07 .81 .48 .28 -0.420 3162 2588 2845 3134 15.2 28753.265 16.03 11.04 0.285 -0.134 3.6 0.261 0.239 0.87-.02-.35-.06 .59 .35 .25 -0.300 7719 5440 5905 7661 11.1 36041.647 19.82 11.18 0.261 -0.061 4.1 0.226 0.230 0.92-.01-.23-.05 .46 .23 .20 -0.180 28818 10933 12012 28659 6.0 55035.617 29.54 11.46 0.193 0.009 4.4 0.165 0.183 0.81 .00-.11-.03 .26 .11 .14 -0.060 70395 12491 14009 70091 3.9 77586.693 39.58 11.57 0.168 0.023 5.2 0.153 0.182 0.81 .01-.00-.02 .19 .03 .12 0.060 21159 9763 10767 21000 7.9 44535.320 26.44 11.36 0.203 -0.055 4.0 0.202 0.200 0.79 .02 .11 .01 .28 .11 .15 0.180 6152 4545 4920 6096 13.7 27301.655 16.96 11.14 0.275 -0.143 3.4 0.264 0.232 0.81 .04 .23 .02 .51 .23 .21 0.300 2441 2049 2219 2415 15.6 20760.616 12.40 11.02 0.310 -0.163 2.9 0.290 0.253 0.85 .08 .35 .01 .70 .35 .25 0.420 1274 1112 1213 1255 18.8 19292.109 10.64 10.90 0.314 -0.153 2.6 0.297 0.259 0.87 .13 .47 .01 .92 .47 .28 0.540 786 689 757 775 19.1 16349.982 9.36 10.87 0.357 -0.165 2.5 0.319 0.297 1.05 .13 .59-.00 1.0 .59 .31 0.660 470 421 459 465 23.0 14995.239 8.12 10.83 0.468 -0.243 2.7 0.439 0.269 0.82 .24 .72 .02 1.2 .72 .33 0.780 290 273 288 287 25.2 16618.652 9.11 10.79 0.313 -0.127 2.4 0.289 0.279 0.96 .26 .84-.04 1.4 .84 .36 0.900 208 187 206 206 29.3 14414.771 7.07 10.76 0.553 -0.360 4.0 0.503 0.343 0.94 .31 .96-.03 1.7 .96 .38 1.020 154 148 151 154 33.8 14889.246 6.37 10.73 0.455 -0.243 2.6 0.409 0.301 0.95 .64 1.1-.04 2.0 1.1 .41 1.140 86 81 85 86 24.4 18316.474 7.09 10.71 0.315 -0.033 2.0 0.277 0.287 1.05 1.1 1.2-.03 2.7 1.2 .43 1.260 81 77 81 79 27.2 21235.367 8.44 10.67 0.306 0.039 2.4 0.255 0.237 1.08 1.1 1.3-.10 2.9 1.3 .48 1.380 447 412 430 441 26.6 15672.820 6.33 10.65 0.376 -0.111 2.1 0.319 0.306 1.16 1.5 2.3-.17 3.9 2.6 .68 1.500 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 37 27 37 34 45.9 4022.719 2.32 10.87 0.296 -0.084 0.8 0.247 0.446 1.26 .60-1.3-1.6 7.6 5.2 1.6 -1.380 15 13 15 14 40.0 5942.167 4.03 10.85 0.525 -0.411 2.1 0.418 0.465 1.04-.47-.10-1.3 6.2 4.2 1.3 -1.260 36 28 35 35 41.7 8824.127 4.82 10.78 0.254 -0.158 1.2 0.227 0.352 1.30-.48-1.7-1.2 6.4 4.3 1.2 -1.140 36 30 36 36 33.3 7820.522 4.58 10.84 0.273 -0.197 1.3 0.222 0.461 1.47-.28-2.1-1.1 4.9 3.7 1.1 -1.020 57 45 57 52 28.1 9834.259 5.54 10.77 1.004 -0.843 7.2 1.114 0.486 0.85 1.1-1.1-.95 5.2 3.1 .95 -0.900 102 84 102 97 20.6 13683.666 6.73 10.81 0.281 -0.168 2.1 0.239 0.326 1.27 .75-1.1-.84 4.6 2.8 .84 -0.780 175 150 174 169 26.3 21394.522 11.00 10.91 0.152 -0.043 1.7 0.128 0.205 0.77 .00-.69-.72 3.6 2.3 .72 -0.660 394 335 384 385 27.4 18117.594 11.39 11.01 0.235 -0.145 2.3 0.210 0.245 0.91 .27-.48-.59 2.4 1.5 .59 -0.540 1333 1104 1231 1314 25.1 18432.317 12.39 11.15 0.273 -0.150 2.6 0.255 0.232 0.78 .09-.18-.47 1.5 .95 .47 -0.420 4341 3184 3520 4310 17.7 15130.375 11.00 11.25 0.271 -0.156 2.4 0.250 0.246 0.84 .00-.09-.35 .88 .54 .35 -0.300 12848 7453 8248 12752 10.1 24686.962 16.20 11.32 0.237 -0.105 3.1 0.220 0.222 0.82 .00-.05-.23 .51 .31 .23 -0.180 35084 11550 12775 34913 5.0 62922.770 32.38 11.47 0.168 0.008 4.3 0.154 0.182 0.80 .01-.03-.11 .23 .14 .12 -0.060 55848 12085 13403 55613 3.8 84096.190 39.76 11.50 0.171 0.028 5.3 0.151 0.183 0.81 .01-.01-.00 .13 .09 .04 0.060 23912 10277 11254 23734 7.1 47042.711 27.28 11.36 0.219 -0.041 4.5 0.206 0.193 0.78 .02 .01 .11 .26 .16 .12 0.180 9687 5946 6437 9604 13.4 24376.544 16.56 11.29 0.304 -0.137 3.6 0.302 0.218 0.72 .04 .02 .23 .52 .30 .23 0.300 3389 2566 2782 3342 20.3 15697.359 11.01 11.22 0.455 -0.248 5.4 0.443 0.242 0.70 .12 .02 .35 .87 .52 .35 0.420 884 764 817 876 29.6 10158.447 6.57 11.18 0.664 -0.436 5.5 0.639 0.293 0.69 .35-.00 .47 1.4 .79 .47 0.540 236 219 235 235 36.0 11335.058 5.72 10.99 0.674 -0.412 3.8 0.671 0.269 0.66 1.1 .00 .59 2.6 1.3 .59 0.660 92 88 91 91 34.8 19005.330 5.98 10.82 0.475 -0.075 4.1 0.398 0.246 0.87 2.6-.10 .71 4.4 1.9 .71 0.780 44 37 44 42 27.3 13930.963 4.47 10.82 0.544 -0.203 3.6 0.520 0.220 0.46 3.4-.25 .84 5.4 2.4 .84 0.900 23 22 23 23 47.8 10740.226 3.28 10.75 0.524 -0.252 4.3 0.525 0.225 0.66 3.5-.84 .95 6.3 3.7 .95 1.020 18 18 18 18 50.0 5569.779 2.53 10.86 1.934 -1.830 4.1 1.862 0.751 0.84 3.3 .85 1.1 5.7 3.2 1.1 1.140 5 4 5 5 20.0 4482.740 2.79 11.28 0.213 0.160 0.5 0.247 0.306 1.19 .24 .91 1.2 4.0 4.3 1.2 1.260 6 5 6 6 33.3 12996.371 8.74 11.16 0.551 -0.124 4.6 0.432 0.280 0.95 1.7-3.1 1.3 2.4 4.0 1.3 1.380 17 16 17 16 47.1 8163.335 3.07 10.90 3.364 -2.771 8.0 3.168 0.749 0.51 3.1-5.9 1.8 5.7 7.2 1.8 1.500 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 903 0 903 0 14.3 16224.618 13.71 10.95 0.000 0.000 0.0 0.000 0.000 0.00-.26-.06-.03 1.5 .64 .26 1.000 2000 300 1000 2000 14.4 16299.725 14.20 11.00 0.144 0.000 1.7 0.000 0.357 0.00-.25-.07-.05 1.3 .60 .25 2.000 3363 920 1121 3363 11.7 17645.442 14.46 11.07 0.168 0.000 2.1 0.135 0.278 1.76-.10-.03-.05 1.1 .46 .23 3.000 2400 457 600 2400 13.4 18423.936 13.01 11.08 0.184 0.000 2.1 0.138 0.295 1.90 .11-.04-.03 1.4 .54 .24 4.000 3150 562 630 3150 11.2 21216.980 13.32 11.13 0.174 -0.000 2.1 0.145 0.260 1.54 .13-.03-.03 1.2 .51 .23 5.000 3756 585 626 3756 12.8 24846.684 13.48 11.16 0.186 -0.000 2.2 0.156 0.236 1.22 .23-.04-.04 1.2 .55 .22 6.000 6419 856 917 6419 11.9 25954.392 13.89 11.23 0.189 -0.000 2.4 0.154 0.245 1.25 .11-.03-.03 .92 .49 .20 7.000 8928 1075 1116 8928 11.3 27890.956 15.10 11.31 0.194 0.000 2.5 0.163 0.223 1.05 .05-.03-.02 .65 .45 .19 8.000 10188 1099 1132 10188 11.8 30845.240 16.98 11.38 0.204 0.000 2.7 0.175 0.231 0.96 .02-.02-.02 .48 .40 .19 9.000 107512 7445 7836 107512 5.3 71743.470 37.03 11.49 0.186 -0.000 5.3 0.170 0.165 0.72 .02-.02-.02 .22 .24 .16 10.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 148619 13299 15881 147716 7.1 58903.060 31.48 11.42 0.186 -0.000 4.5 0.169 0.184 0.82 .02-.02-.02 .53 .33 .17 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 rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 27587 1555 1624 27587 2.3 126796.44 66.62 11.35 0.189 -0.000 9.9 0.180 0.131 0.59-.00-.00-.00 .16 .11 .13 1.720 25303 1555 1639 25303 3.7 81748.480 37.70 11.53 0.175 -0.000 5.1 0.158 0.160 0.70 .01-.01-.02 .17 .18 .15 1.365 20388 1526 1601 20388 5.0 44618.789 25.14 11.64 0.190 -0.000 3.6 0.171 0.203 0.75 .05-.02-.02 .15 .23 .16 1.192 18297 1516 1601 18297 7.2 43987.380 22.74 11.61 0.193 0.000 3.3 0.168 0.216 0.89 .03-.03-.02 .19 .27 .17 1.083 16688 1560 1647 16688 9.0 32359.700 17.52 11.45 0.194 0.000 2.7 0.163 0.238 1.03-.00-.03-.02 .28 .32 .17 1.006 14307 1507 1607 14307 12.1 27385.066 15.18 11.31 0.187 0.000 2.3 0.152 0.235 1.18 .01-.03-.02 .44 .44 .19 0.946 11878 1497 1625 11878 13.3 23753.613 12.45 11.18 0.198 -0.000 2.2 0.164 0.242 1.23 .06-.03-.02 .74 .49 .20 0.899 7478 1275 1636 7418 13.1 20052.962 12.33 11.13 0.180 0.000 2.0 0.145 0.265 1.59 .38-.04-.04 1.6 .62 .25 0.860 4204 867 1538 3951 12.0 17772.958 15.03 11.06 0.177 0.000 2.2 0.148 0.294 1.81-.20-.04-.04 .93 .52 .23 0.827 2489 441 1363 1899 16.1 13876.226 12.72 10.86 0.172 0.000 1.9 0.138 0.326 1.86-.36-.03-.04 1.5 .62 .25 0.798 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 31484 5561 6586 31105 32.5 2457.645 2.33 11.31 0.819 -0.672 1.8 0.803 0.880 0.71 .02-.02-.02 .75 .45 .24 5113.281 19253 4692 5238 19129 1.7 7423.702 6.21 11.37 0.445 -0.264 2.3 0.420 0.468 0.80 .03-.02-.01 .62 .40 .20 10226.562 21785 4807 5409 21623 0.3 14884.151 10.19 11.39 0.342 -0.180 3.1 0.319 0.386 0.83 .03-.02-.02 .56 .35 .17 20453.125 24082 4642 5217 23937 0.0 29582.250 16.76 11.43 0.259 -0.106 4.2 0.236 0.307 0.85 .02-.02-.03 .46 .28 .14 40906.250 22963 3800 4192 22889 0.0 58277.828 26.65 11.47 0.194 -0.030 5.3 0.176 0.237 0.82 .03-.03-.03 .36 .24 .12 81812.500 16235 2393 2557 16219 0.0 114680.55 40.82 11.51 0.163 0.009 7.0 0.146 0.190 0.78 .02-.02-.03 .23 .15 .10 163625.000 8377 1153 1204 8374 0.0 224848.62 62.16 11.55 0.152 0.036 10.2 0.139 0.161 0.70 .02-.02-.02 .16 .12 .09 327250.000 3544 439 453 3544 0.0 444800.91 98.18 11.58 0.144 0.057 15.3 0.132 0.142 0.65 .01-.01-.01 .10 .08 .09 654500.000 795 111 115 795 0.0 840675.58 145.20 11.65 0.155 0.105 23.5 0.144 0.129 0.59 .00-.01-.01 .09 .08 .09 1309000.0 101 15 15 101 0.0 1671455.4 218.02 11.73 0.154 0.119 35.3 0.140 0.112 0.49 .03 .01 .00 .11 .06 .09 2618000.0 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 9681 3904 4286 9565100.0 972.367 0.57 11.06 3.260 -4.840 2.9 3.185 1.322 0.62 .10-.04-.01 1.1 .64 .28 1.848 10365 3589 4080 10243 8.9 3081.922 2.63 11.29 1.118 -0.865 1.9 1.110 0.650 0.68 .04-.03-.02 .85 .52 .25 3.415 18544 4750 5396 18366 0.0 5524.017 4.85 11.39 0.620 -0.401 2.0 0.610 0.485 0.74 .03-.02-.01 .62 .40 .22 6.310 26623 5708 6424 26449 0.0 12604.582 8.86 11.37 0.350 -0.163 2.6 0.328 0.330 0.81 .03-.02-.02 .55 .36 .19 11.660 29672 5599 6316 29484 0.0 28651.730 16.44 11.45 0.242 -0.064 3.7 0.217 0.259 0.83 .01-.02-.02 .37 .25 .14 21.546 29456 4522 5012 29349 0.0 66005.654 29.70 11.51 0.176 0.001 5.1 0.154 0.200 0.82 .01-.02-.03 .21 .16 .11 39.815 16861 2307 2432 16843 0.0 149888.64 53.14 11.54 0.158 0.029 8.2 0.141 0.159 0.71 .01-.02-.02 .13 .11 .09 73.574 5822 808 827 5822 0.0 327421.33 96.07 11.51 0.146 0.040 13.5 0.135 0.140 0.63-.00-.01-.01 .10 .08 .10 135.957 1518 240 244 1518 0.0 620918.45 170.32 11.56 0.135 0.063 22.4 0.131 0.130 0.56 .01-.01-.00 .09 .08 .11 251.233 77 23 23 77 0.0 1353987.0 288.39 11.59 0.150 0.121 42.7 0.131 0.104 0.41 .01-.01-.01 .11 .08 .15 464.250 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 14147 7653 8273 14147 1.7 68513.112 35.95 11.46 0.015 0.001 0.4 0.065 0.169 0.73 .02-.02-.03 .40 .27 .15 0.030 14049 7527 8159 14049 1.7 69081.741 36.10 11.45 0.045 0.005 1.2 0.073 0.170 0.73 .02-.02-.02 .39 .26 .15 0.060 14040 7571 8262 14040 1.9 70048.444 36.04 11.45 0.075 0.018 2.0 0.084 0.169 0.75 .02-.02-.02 .42 .28 .16 0.090 13469 7511 8242 13469 1.9 69896.656 36.01 11.48 0.105 0.031 2.8 0.099 0.171 0.76 .02-.02-.02 .44 .28 .15 0.120 13001 7406 8136 13001 1.8 69129.994 35.43 11.49 0.135 0.040 3.6 0.117 0.170 0.76 .03-.02-.02 .44 .28 .16 0.150 11731 7059 7657 11731 2.1 71274.180 36.41 11.50 0.165 0.062 4.4 0.135 0.169 0.77 .02-.03-.02 .37 .27 .15 0.180 10593 6627 7135 10593 2.4 70515.186 36.24 11.51 0.195 0.075 5.2 0.154 0.166 0.75 .03-.01-.02 .44 .25 .16 0.210 9032 6098 6473 9032 2.3 68474.285 35.45 11.49 0.225 0.090 5.8 0.177 0.168 0.77 .03-.02-.02 .44 .29 .16 0.240 7656 5523 5828 7656 3.4 62437.929 33.08 11.46 0.254 0.085 6.1 0.199 0.174 0.80 .03-.02-.02 .46 .28 .16 0.270 6258 4740 4993 6258 3.5 59397.780 31.69 11.44 0.285 0.092 6.4 0.220 0.180 0.82 .03-.02-.02 .48 .33 .17 0.300 5052 4019 4223 5052 3.7 55988.751 30.41 11.42 0.314 0.066 6.7 0.242 0.193 0.86 .02-.03-.01 .54 .33 .17 0.330 4056 3279 3462 4056 4.8 47795.144 27.02 11.41 0.343 0.038 6.5 0.256 0.218 0.96 .03-.02-.02 .51 .32 .17 0.360 3310 2760 2912 3310 6.5 41209.056 24.14 11.40 0.374 0.026 6.3 0.281 0.229 0.97 .02-.02-.02 .63 .41 .19 0.390 2569 2197 2322 2569 6.8 33144.979 20.41 11.38 0.404 -0.073 6.0 0.292 0.267 1.09 .02-.01-.02 .58 .39 .19 0.420 1968 1703 1821 1968 7.7 27276.752 17.96 11.37 0.435 -0.151 5.7 0.305 0.303 1.10 .01-.02-.02 .76 .44 .20 0.450 1568 1383 1463 1568 9.8 24436.156 16.51 11.32 0.464 -0.221 5.7 0.334 0.307 1.06 .00-.02-.03 .74 .47 .22 0.480 1256 1107 1168 1256 12.7 18734.975 13.92 11.35 0.493 -0.343 5.3 0.341 0.380 1.22 .02-.03-.01 .68 .40 .20 0.510 1029 918 976 1029 16.5 14795.191 11.55 11.35 0.524 -0.382 4.7 0.350 0.381 1.15 .02-.03-.02 .70 .42 .20 0.540 869 769 827 869 18.1 15017.124 11.47 11.32 0.555 -0.425 4.9 0.381 0.418 1.26 .03-.02-.01 .74 .38 .22 0.570 12063 7375 7700 12063 53.8 6851.972 3.86 10.99 3.630 -3.809 12.5 3.481 0.938 0.62 .05-.03-.01 .92 .55 .25 0.600 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 14076 8633 9075 14076 45.1 10088.804 5.98 11.05 2.367 -2.456 11.9 2.245 0.736 0.69 .03-.03-.01 .82 .51 .24 -0.460 1619 1417 1525 1619 6.2 28587.296 20.88 11.34 0.439 -0.439 6.6 0.285 0.355 1.16-.03-.03-.04 .60 .39 .19 -0.420 2146 1862 1988 2146 6.1 32162.712 22.67 11.34 0.399 -0.399 6.7 0.267 0.329 1.14-.02-.02-.03 .46 .29 .17 -0.380 2682 2281 2443 2682 5.6 37321.319 25.13 11.35 0.358 -0.358 6.7 0.241 0.311 1.07-.01-.02-.03 .53 .36 .18 -0.340 3286 2714 2906 3286 4.6 43207.213 28.11 11.35 0.319 -0.319 6.6 0.230 0.268 0.94-.02-.03-.03 .44 .29 .17 -0.300 3991 3214 3462 3991 3.6 43567.185 27.94 11.36 0.279 -0.279 5.8 0.198 0.257 0.92-.02-.03-.03 .45 .34 .17 -0.260 4822 3743 4008 4822 3.8 49190.937 30.50 11.37 0.239 -0.239 5.4 0.175 0.241 0.86-.00-.02-.02 .38 .28 .16 -0.220 5592 4199 4523 5592 3.2 51722.417 31.69 11.38 0.199 -0.199 4.7 0.157 0.219 0.79-.01-.02-.02 .40 .30 .17 -0.180 6494 4723 5109 6494 2.5 55951.200 33.26 11.38 0.159 -0.159 3.9 0.140 0.210 0.79-.00-.03-.03 .40 .28 .16 -0.140 7375 5163 5636 7375 2.1 58415.519 33.58 11.38 0.120 -0.120 3.0 0.118 0.204 0.78 .00-.02-.03 .40 .27 .16 -0.100 8012 5377 5865 8012 2.1 61069.775 34.10 11.39 0.080 -0.080 2.0 0.097 0.184 0.74 .01-.02-.03 .46 .31 .17 -0.060 8798 5691 6180 8798 1.8 65735.043 35.68 11.41 0.040 -0.040 1.1 0.080 0.175 0.72 .01-.02-.02 .42 .29 .16 -0.020 9384 5917 6420 9384 1.7 68532.913 35.95 11.46 0.010 0.001 0.3 0.064 0.164 0.71 .02-.02-.03 .39 .27 .15 0.020 10014 6144 6699 10014 1.5 71733.036 36.37 11.48 0.040 0.040 1.1 0.064 0.158 0.71 .02-.02-.03 .38 .24 .15 0.060 10634 6389 7042 10634 1.7 76514.794 37.16 11.51 0.080 0.080 2.2 0.080 0.154 0.73 .03-.02-.02 .42 .27 .15 0.100 10236 6312 6935 10236 1.6 78019.685 37.26 11.56 0.120 0.120 3.4 0.102 0.148 0.73 .04-.01-.02 .44 .27 .15 0.140 9490 6109 6647 9490 1.7 80513.624 37.57 11.58 0.160 0.160 4.5 0.128 0.145 0.73 .04-.02-.02 .39 .27 .15 0.180 8127 5606 5995 8127 1.9 81096.479 37.66 11.59 0.199 0.199 5.6 0.157 0.142 0.73 .06-.01-.01 .48 .24 .15 0.220 6364 4864 5080 6364 2.1 80122.281 37.32 11.55 0.238 0.238 6.4 0.193 0.143 0.73 .06-.02-.01 .48 .29 .16 0.260 4643 3845 3959 4643 3.4 74496.410 34.76 11.52 0.279 0.279 6.9 0.224 0.145 0.75 .07-.01-.01 .50 .29 .16 0.300 3247 2832 2921 3247 3.3 67723.239 31.76 11.48 0.318 0.318 6.8 0.255 0.155 0.80 .07-.03-.00 .60 .33 .18 0.340 2195 1928 1997 2195 4.9 52348.912 25.49 11.47 0.359 0.359 5.9 0.286 0.167 0.86 .07-.02-.01 .67 .43 .19 0.380 1431 1286 1338 1431 8.5 36593.032 18.78 11.44 0.397 0.397 4.9 0.318 0.183 0.92 .08 .00 .00 .68 .48 .21 0.420 914 826 864 914 10.0 24291.223 13.84 11.41 0.438 0.438 4.1 0.356 0.200 0.93 .07-.01-.00 .93 .48 .23 0.460 2144 1359 1450 2144 34.8 7445.020 4.82 11.27 0.535 0.536 2.3 0.432 0.262 1.06 .14-.02 .00 1.2 .59 .26 0.500 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 43290 11277 12523 43290 13.4 20497.421 14.15 11.40 0.034 0.002 0.5 0.082 0.184 0.80 .04-.02-.02 .66 .40 .20 1.000 29808 10743 11746 29808 7.8 28247.375 17.79 11.41 0.082 0.010 1.5 0.095 0.181 0.79 .04-.02-.02 .58 .35 .19 2.000 18254 8746 9472 18254 4.4 40095.878 22.46 11.42 0.110 0.015 2.5 0.106 0.185 0.82 .02-.02-.02 .49 .32 .17 3.000 12173 6770 7227 12173 2.8 53923.450 27.61 11.45 0.126 0.019 3.5 0.109 0.180 0.80 .01-.02-.02 .41 .28 .15 4.000 8695 5257 5594 8695 2.6 66686.329 31.73 11.46 0.141 0.019 4.5 0.119 0.182 0.81 .01-.02-.02 .34 .22 .13 5.000 6551 4233 4464 6551 2.3 77208.449 34.83 11.47 0.157 0.028 5.5 0.131 0.178 0.80 .01-.02-.02 .33 .25 .13 6.000 4957 3413 3574 4957 2.6 89664.858 38.88 11.49 0.167 0.021 6.5 0.133 0.175 0.76 .01-.02-.02 .28 .19 .12 7.000 4031 2836 2958 4031 2.7 101363.94 41.86 11.47 0.179 0.025 7.5 0.144 0.178 0.78 .01-.02-.03 .23 .19 .11 8.000 3079 2272 2368 3079 2.8 114034.28 45.31 11.49 0.187 0.028 8.5 0.151 0.179 0.80-.00-.02-.02 .30 .22 .12 9.000 2504 1905 1973 2504 3.1 127446.64 49.33 11.47 0.192 0.021 9.5 0.155 0.178 0.78 .01-.02-.02 .26 .20 .12 10.000 2037 1599 1652 2037 2.9 137719.36 52.32 11.49 0.200 0.027 10.5 0.159 0.172 0.75 .01-.03-.02 .35 .27 .12 11.000 1650 1323 1365 1650 3.6 150717.44 55.59 11.49 0.207 0.026 11.5 0.171 0.175 0.75-.00-.02-.02 .21 .17 .11 12.000 1322 1090 1117 1322 2.7 162660.72 57.72 11.45 0.216 0.024 12.5 0.178 0.181 0.77-.01-.02-.02 .28 .17 .11 13.000 1144 955 981 1144 3.7 168195.01 58.95 11.43 0.229 0.016 13.5 0.188 0.174 0.74-.00-.02-.02 .17 .16 .12 14.000 925 766 790 925 3.0 190299.31 64.98 11.46 0.223 0.035 14.5 0.182 0.169 0.72 .01-.03-.01 .20 .21 .11 15.000 756 648 664 756 4.5 201364.05 67.17 11.43 0.230 0.037 15.5 0.187 0.166 0.72-.00-.02-.02 .18 .15 .12 16.000 684 574 584 684 3.5 215709.80 69.81 11.44 0.236 0.029 16.5 0.198 0.170 0.70 .01-.02-.01 .17 .16 .12 17.000 556 482 494 556 4.1 233240.33 73.14 11.43 0.239 0.053 17.5 0.197 0.161 0.69-.00-.01-.02 .19 .15 .12 18.000 497 436 441 497 4.4 227431.80 73.87 11.43 0.250 0.036 18.5 0.213 0.162 0.66-.01-.03-.01 .22 .14 .12 19.000 442 387 395 442 3.8 239096.94 75.38 11.40 0.258 0.016 19.5 0.213 0.160 0.66-.01-.02 .00 .20 .21 .15 20.000 398 341 351 398 5.3 241223.12 75.32 11.42 0.272 0.024 20.5 0.224 0.172 0.71 .00-.03-.00 .17 .16 .13 21.000 312 274 278 312 1.6 271835.74 85.86 11.40 0.250 0.029 21.5 0.209 0.168 0.69-.00-.01 .00 .16 .14 .12 22.000 300 258 264 300 2.3 298591.44 89.40 11.42 0.252 0.035 22.5 0.217 0.173 0.72-.00-.02-.01 .27 .18 .14 23.000 257 232 234 257 2.7 287214.00 87.37 11.33 0.269 0.012 23.5 0.229 0.176 0.71-.00-.02-.01 .16 .19 .13 24.000 3094 1397 1416 3094 1.6 293405.15 93.55 11.13 0.493 -0.171 52.6 0.443 0.267 0.59 .02-.02 .02 .22 .23 .16 25.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 148619 13299 15881 147716 7.1 58903.060 31.48 11.42 0.186 -0.000 4.5 0.169 0.184 0.82 .02-.02-.02 .53 .33 .17 1.000 Integration of rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_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 rudi002 ...1.1(1): component 1 in sample 1 (component 1 in rudi002_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.720 1624 1624 100.00 16.99 0.189 1555 95.75 0.189 66.62 2.3 to 1.365 3263 3263 100.00 16.21 0.184 3110 95.31 0.175 37.70 3.7 to 1.192 4864 4864 100.00 15.07 0.185 4636 95.31 0.190 25.14 5.0 to 1.083 6465 6465 100.00 14.16 0.186 6152 95.16 0.193 22.74 7.2 to 1.006 8112 8112 100.00 13.35 0.186 7712 95.07 0.194 17.52 9.0 to 0.946 9719 9719 100.00 12.61 0.186 9219 94.86 0.187 15.18 12.1 to 0.899 11344 11344 100.00 11.85 0.187 10716 94.46 0.198 12.45 13.3 to 0.860 12980 12993 99.90 10.93 0.186 11991 92.29 0.180 12.33 13.1 to 0.827 14518 14578 99.59 10.07 0.186 12858 88.20 0.177 15.03 12.0 to 0.798 15881 16219 97.92 9.36 0.186 13299 82.00 0.172 12.72 16.1 Local LS refinement averages ============== 03/12/2026 16:31:58 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: 150 Averaged orientation ('UB') matrix: 0.0153668 0.0006549 -0.0489901 0.0726648 -0.0006007 -0.0049142 0.0205797 -0.0728374 -0.0044537 Weighted average cell constants: A B C Alpha Beta Gamma Vol 14.1664 14.2718 21.3206 89.748 72.210 74.848 3948.43 0.0001 0.0001 0.0002 0.001 0.001 0.001 0.09 Std deviations of the 150 input local LS results: 0.0132 0.0085 0.0163 0.054 0.067 0.048 5.71 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 20.2390 0.8000 4.366 148.991 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 0.5543 -0.2687 -0.0076 -0.2588 -0.1956 0.5162 Unconstrained global unit cell refinement ============== 03/12/2026 16:31:58 Performing final unit cell least squares on file X:\rudi002\work\rudi002_01._ma Input file contains 90490 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 10 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 (9049 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) 9049 0 9049 12.9897 0.7996 6.805 149.222 Orientation ('UB') matrix: 0.0153241 0.0006599 -0.0489324 0.0725699 -0.0006159 -0.0049292 0.0206245 -0.0728200 -0.0044678 A B C Alpha Beta Gamma Vol 14.18593 14.27823 21.34074 89.7393 72.1991 74.7922 3958.01 0.00010 0.00010 0.00015 0.0003 0.0003 0.0003 0.04 Corrected for goodness of fit: 0.00053 0.00052 0.00078 0.0017 0.0017 0.0017 0.22 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 77.907 90.609 15.541 Goniometer zeros (deg): 0.0000* -0.0276 0.0000* 0.0549 (*=never refined) Crystal translations (pixels): 0.1650 0.2475 -0.3806 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6120 -0.1100 -0.0018 -0.2245 -0.1908 0.5020 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 1.94225e+06 7.53037e+05 5.28 3 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9049 9049 8958 Average input ESD (pix, pix, deg): 0.32540 0.27947 0.05820 Goodness of fit: 5.58402 6.45194 3.24263 Highest-magnitude correlations: 1 -0.66675 EuChi1 / Alpha1 2 0.65344 Z-Translation1 / Y-Center1 3 -0.53125 EuPhi1 / Gamma1 4 0.43015 EuOmega1 / Beta1 New orientation is in X:\rudi002\work\rudi002_0u.p4p Constrained global unit cell refinement ================= 03/12/2026 16:31:59 Performing final unit cell least squares on file X:\rudi002\work\rudi002_01._ma Input file contains 90490 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 10 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 (9049 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) 9049 0 9049 12.9897 0.7996 6.805 149.222 Orientation ('UB') matrix: 0.0153241 0.0006599 -0.0489324 0.0725699 -0.0006159 -0.0049292 0.0206245 -0.0728200 -0.0044678 A B C Alpha Beta Gamma Vol 14.18593 14.27823 21.34074 89.7393 72.1991 74.7922 3958.01 0.00010 0.00010 0.00015 0.0003 0.0003 0.0003 0.04 Corrected for goodness of fit: 0.00053 0.00052 0.00078 0.0017 0.0017 0.0017 0.22 Crystal system constraint: 1 (Triclinic) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 77.907 90.609 15.541 Goniometer zeros (deg): 0.0000* -0.0276 0.0000* 0.0549 (*=never refined) Crystal translations (pixels): 0.1650 0.2475 -0.3806 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6120 -0.1100 -0.0018 -0.2245 -0.1908 0.5020 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 7.53037e+05 7.53037e+05 5.28 0 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9049 9049 8958 Average input ESD (pix, pix, deg): 0.32540 0.27947 0.05820 Goodness of fit: 5.58402 6.45194 3.24263 Highest-magnitude correlations: 1 -0.66675 EuChi1 / Alpha1 2 0.65344 Z-Translation1 / Y-Center1 3 -0.53125 EuPhi1 / Gamma1 4 0.43015 EuOmega1 / Beta1 New orientation is in X:\rudi002\work\rudi002_0m.p4p End global unit cell refinement ========================= 03/12/2026 16:32:00