SAINT V7.66A C:\BN\SAINT\saint.exe dl6nx3.slm /BATCH /CONFIG:dl6nx3.ini /NOPROMPT /PLAIN /PRI ORITY:4 /SOCKET:2000 Sorting Reflection File ============================== 01/26/11 13:00:43 Integration of 2 / 4 Merging input files 1 C:\Frames\guest\UDel2\work\cu_UDel2_01.raw 2 C:\Frames\guest\UDel2\work\cu_UDel2_02.raw 3 C:\Frames\guest\UDel2\work\cu_UDel2_03.raw 4 C:\Frames\guest\UDel2\work\cu_UDel2_04.raw 5 C:\Frames\guest\UDel2\work\cu_UDel2_05.raw 6 C:\Frames\guest\UDel2\work\cu_UDel2_06.raw 7 C:\Frames\guest\UDel2\work\cu_UDel2_07.raw 8 C:\Frames\guest\UDel2\work\cu_UDel2_08.raw 9 C:\Frames\guest\UDel2\work\cu_UDel2_09.raw 10 C:\Frames\guest\UDel2\work\cu_UDel2_10.raw 11 C:\Frames\guest\UDel2\work\cu_UDel2_11.raw 12 C:\Frames\guest\UDel2\work\cu_UDel2_12.raw 13 C:\Frames\guest\UDel2\work\cu_UDel2_13.raw 14 C:\Frames\guest\UDel2\work\cu_UDel2_14.raw 15 C:\Frames\guest\UDel2\work\cu_UDel2_15.raw 16 C:\Frames\guest\UDel2\work\cu_UDel2_16.raw 17 C:\Frames\guest\UDel2\work\cu_UDel2_17.raw 18 C:\Frames\guest\UDel2\work\cu_UDel2_18.raw 19 C:\Frames\guest\UDel2\work\cu_UDel2_19.raw Merging to output file: C:\Frames\guest\UDel2\work\cu_UDel2_0m.raw 270 reflections read from file 1--C:\Frames\guest\UDel2\work\cu_UDel2_01.raw 198 reflections read from file 2--C:\Frames\guest\UDel2\work\cu_UDel2_02.raw 276 reflections read from file 3--C:\Frames\guest\UDel2\work\cu_UDel2_03.raw 50 reflections read from file 4--C:\Frames\guest\UDel2\work\cu_UDel2_04.raw 76 reflections read from file 5--C:\Frames\guest\UDel2\work\cu_UDel2_05.raw 88 reflections read from file 6--C:\Frames\guest\UDel2\work\cu_UDel2_06.raw 55 reflections read from file 7--C:\Frames\guest\UDel2\work\cu_UDel2_07.raw 294 reflections read from file 8--C:\Frames\guest\UDel2\work\cu_UDel2_08.raw 158 reflections read from file 9--C:\Frames\guest\UDel2\work\cu_UDel2_09.raw 444 reflections read from file 10--C:\Frames\guest\UDel2\work\cu_UDel2_10.raw 498 reflections read from file 11--C:\Frames\guest\UDel2\work\cu_UDel2_11.raw 504 reflections read from file 12--C:\Frames\guest\UDel2\work\cu_UDel2_12.raw 483 reflections read from file 13--C:\Frames\guest\UDel2\work\cu_UDel2_13.raw 397 reflections read from file 14--C:\Frames\guest\UDel2\work\cu_UDel2_14.raw 483 reflections read from file 15--C:\Frames\guest\UDel2\work\cu_UDel2_15.raw 251 reflections read from file 16--C:\Frames\guest\UDel2\work\cu_UDel2_16.raw 183 reflections read from file 17--C:\Frames\guest\UDel2\work\cu_UDel2_17.raw 99 reflections read from file 18--C:\Frames\guest\UDel2\work\cu_UDel2_18.raw 70 reflections read from file 19--C:\Frames\guest\UDel2\work\cu_UDel2_19.raw 4877 reflections written to C:\Frames\guest\UDel2\work\cu_UDel2_0m.raw Computing Reflection File Statistics ========== 01/26/11 13:00:44 Integration of 2 / 4 ................................................................................... Statistics for reflections in cu_UDel2_0m.raw File is in BrukerAXS area detector ASCII format Number of lines read (incl comments) = 4877 Number of reflection records read = 4877 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 4877 Number of spot components used = 4877 ................................................................................... Integration of 2 / 4 Statistics for sample 1 of 1 in cu_UDel2_0m.raw Lattice: P (Primitive) Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 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 5.424 5.041 21.767 90.000 98.353 90.000 2/mB Monoclinic B-uniq Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_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 64 46 53 63 26.6 15330.570 76.63 5.41 0.155 0.029 5.6 0.145 0.092 0.49 .08-.17-.02 1.2 .72 .23 32.000 183 115 150 169 44.8 8260.927 54.58 4.86 0.164 -0.023 3.0 0.153 0.130 0.73 .16-.06-.01 1.5 .71 .25 64.000 219 134 179 202 43.4 5292.608 37.76 4.82 0.171 0.029 2.2 0.170 0.129 0.63 .09-.09-.04 1.2 .64 .24 96.000 277 177 219 271 45.1 4451.520 33.37 4.85 0.139 0.014 1.9 0.131 0.145 0.70 .10-.07-.03 1.3 .72 .25 128.000 316 196 240 306 41.8 4669.982 32.37 4.75 0.180 -0.034 2.1 0.177 0.111 0.61 .17-.03-.02 1.4 .95 .31 160.000 354 216 248 349 42.7 3301.913 23.19 4.70 0.138 -0.036 1.7 0.124 0.187 0.87 .13-.03-.03 1.1 .75 .24 192.000 329 225 244 324 45.3 3823.079 24.66 4.68 0.135 0.044 1.5 0.125 0.136 0.81 .19-.03-.02 1.1 .80 .25 224.000 418 273 292 416 42.3 3068.961 18.79 4.65 0.190 -0.020 1.9 0.200 0.158 0.78 .16-.02-.00 1.1 .81 .27 256.000 371 259 276 367 43.4 1989.666 12.83 4.59 0.176 0.006 1.4 0.162 0.176 0.92-.04 .00 .00 .98 .68 .23 288.000 421 277 295 418 38.5 1825.194 11.38 4.53 0.184 -0.025 1.3 0.159 0.166 0.86-.06 .03-.02 .99 .79 .25 320.000 394 246 266 389 36.8 2239.924 12.48 4.49 0.180 0.030 1.4 0.159 0.184 0.97 .01 .02-.00 .92 .90 .24 352.000 415 247 260 410 29.6 2564.095 13.78 4.47 0.171 -0.025 1.6 0.164 0.183 0.92-.00 .03-.01 .98 .84 .31 384.000 358 246 259 355 34.6 1924.049 10.73 4.43 0.156 -0.019 1.2 0.129 0.191 1.03-.01 .01-.01 .92 .71 .23 416.000 328 226 232 328 36.6 1962.170 11.18 4.42 0.168 -0.007 1.3 0.144 0.168 0.99-.02 .09-.01 .91 .88 .22 448.000 310 201 208 308 31.6 1835.185 10.25 4.39 0.192 0.035 1.4 0.158 0.181 0.90-.01-.01-.02 1.0 .90 .25 480.000 120 88 96 118 32.5 1831.967 10.32 4.39 0.221 0.138 1.4 0.174 0.190 1.09 .10 .01-.02 .90 .83 .21 512.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 151 135 142 149 39.7 4171.370 24.97 4.49 0.206 -0.066 2.0 0.161 0.180 0.93-.00 .02-.01 1.1 .77 .26 32.000 295 243 254 292 41.4 2459.091 15.37 4.47 0.182 0.031 1.4 0.176 0.130 0.75-.04-.05-.00 .98 .77 .19 64.000 312 252 265 311 42.3 3249.055 20.13 4.54 0.202 0.086 1.9 0.173 0.132 0.68 .07-.02 .01 .00 .83 .22 96.000 349 285 300 347 39.3 1691.314 11.58 4.53 0.147 0.007 1.2 0.123 0.173 0.99 .04 .01-.01 1.0 .69 .21 128.000 372 285 303 364 39.0 4535.600 27.09 4.61 0.194 -0.033 2.1 0.180 0.153 0.75 .07 .06-.01 1.1 .74 .27 160.000 390 318 336 383 36.9 2678.924 16.59 4.62 0.167 -0.027 1.5 0.139 0.152 0.68 .04 .00-.01 .98 .67 .26 192.000 404 311 344 392 38.9 2607.097 16.60 4.63 0.182 0.017 1.8 0.172 0.196 0.93 .11 .05-.01 1.1 .72 .26 224.000 379 280 315 374 41.7 4003.867 24.92 4.66 0.138 0.025 1.5 0.136 0.177 0.96-.02 .07 .01 1.2 .76 .27 256.000 360 269 305 352 40.6 3918.978 23.89 4.64 0.145 -0.001 1.6 0.141 0.164 0.94 .07-.04-.01 1.0 .92 .25 288.000 393 290 316 387 35.1 3356.157 20.42 4.70 0.143 0.010 1.8 0.141 0.166 0.79 .10-.01-.02 1.1 .77 .26 320.000 363 275 311 357 40.5 2143.360 13.82 4.66 0.163 -0.056 1.4 0.160 0.162 0.75-.01 .03-.02 1.1 .73 .26 352.000 312 248 269 306 39.1 4287.534 25.60 4.63 0.134 -0.033 1.7 0.126 0.126 0.69 .09-.04-.04 1.1 1.1 .27 384.000 248 203 223 244 36.7 2983.965 17.44 4.62 0.154 -0.010 1.6 0.140 0.132 0.69 .11-.03-.03 1.2 .77 .27 416.000 249 198 219 247 34.1 2916.362 17.14 4.59 0.197 -0.028 1.9 0.198 0.168 0.75 .04-.08-.02 1.0 .95 .24 448.000 213 173 199 203 39.0 3648.213 20.50 4.52 0.181 0.057 2.0 0.184 0.120 0.64 .10-.16-.04 1.3 .87 .32 480.000 87 70 79 85 37.9 3376.529 17.53 4.47 0.168 0.053 1.9 0.160 0.104 0.61 .27-.07-.04 1.2 .64 .21 512.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_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 89 71 82 86 48.3 1339.162 9.91 4.64 0.223 -0.124 1.2 0.259 0.193 0.60 .06-.03 .02 1.2 .81 .27 30.000 271 214 226 270 40.6 3628.363 22.78 4.69 0.156 0.053 1.7 0.179 0.168 0.93 .10 .03-.02 1.1 .85 .26 60.000 402 291 313 396 41.8 2939.318 18.75 4.68 0.153 -0.039 1.7 0.127 0.162 0.82-.00 .04 .00 1.1 .74 .30 90.000 571 396 427 569 37.3 3583.452 21.82 4.67 0.143 -0.021 1.6 0.134 0.167 0.90 .09-.03-.00 .96 .82 .24 120.000 651 420 472 642 38.7 2249.293 14.28 4.59 0.168 0.005 1.4 0.160 0.164 0.82 .08 .05-.03 1.1 .71 .28 150.000 721 471 515 709 39.0 3532.193 21.22 4.65 0.176 -0.006 1.8 0.174 0.141 0.77 .05 .01-.02 1.0 .87 .24 180.000 709 454 510 691 40.3 2723.578 16.70 4.54 0.151 -0.034 1.4 0.133 0.145 0.73 .01 .00-.01 1.1 .84 .24 210.000 740 464 523 720 38.6 2495.749 15.50 4.52 0.169 0.023 1.6 0.157 0.138 0.83 .07-.03-.00 1.1 .76 .25 240.000 455 323 356 446 35.4 4518.772 26.57 4.55 0.182 0.048 2.0 0.169 0.156 0.82 .11-.09-.03 1.1 .79 .26 270.000 268 207 228 264 37.3 5483.113 30.41 4.62 0.188 -0.011 2.5 0.165 0.144 0.76 .00-.09-.04 1.1 .87 .21 300.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 966 535 635 932 42.1 4607.308 30.09 4.79 0.146 -0.004 2.0 0.152 0.144 0.75 .15-.08-.04 1.3 .87 .28 2.000 1259 590 635 1249 34.8 2328.766 13.10 4.50 0.170 -0.009 1.4 0.151 0.163 0.92 .02-.00-.01 .96 .87 .25 3.000 1194 555 639 1168 43.6 4706.540 32.02 4.73 0.172 0.000 2.1 0.157 0.152 0.80 .15-.02-.00 1.2 .71 .24 4.000 1458 618 655 1444 36.6 1812.366 10.66 4.45 0.185 0.017 1.3 0.160 0.176 0.93-.05 .05-.01 .96 .77 .25 5.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 817 483 523 807 41.9 2918.170 18.88 4.67 0.156 -0.005 1.6 0.148 0.160 0.86 .04 .03-.00 1.1 .78 .28 2.000 521 326 340 520 32.1 2236.872 12.30 4.45 0.192 -0.003 1.6 0.162 0.184 0.97 .04 .05-.00 .92 .79 .23 3.000 597 379 403 592 35.0 2223.816 12.40 4.46 0.159 -0.014 1.3 0.142 0.166 0.92-.00-.02-.01 .97 .97 .25 4.000 374 279 301 370 38.0 3281.430 17.98 4.58 0.189 -0.008 1.9 0.178 0.144 0.84 .22-.05-.03 1.1 .76 .23 5.000 436 266 328 413 39.4 4508.856 31.04 4.81 0.140 -0.008 2.0 0.144 0.133 0.65 .10-.10-.06 1.4 .94 .30 6.000 319 187 245 298 47.6 6848.688 47.54 4.93 0.123 0.018 2.0 0.132 0.138 0.70 .12-.07-.02 1.4 .62 .24 7.000 576 329 371 568 42.0 5216.687 36.21 4.75 0.206 -0.013 2.5 0.177 0.154 0.81 .16 .00-.00 1.2 .73 .23 8.000 501 340 358 496 43.5 2108.285 13.53 4.52 0.168 0.034 1.3 0.159 0.140 0.71-.02-.04-.00 .00 .79 .22 9.000 736 420 435 729 34.8 1805.070 10.36 4.42 0.169 0.018 1.3 0.149 0.171 0.91-.03 .04-.02 .93 .76 .26 10.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.960 597 422 451 589 37.0 4136.940 22.44 4.62 0.203 0.003 2.2 0.191 0.153 0.74 .02-.07-.02 1.0 .68 .22 24.611 577 410 437 569 37.8 3768.171 21.50 4.61 0.162 0.046 1.9 0.154 0.149 0.75 .07 .01-.02 1.1 .66 .24 47.262 440 350 381 428 40.2 3201.996 19.96 4.58 0.202 0.079 1.8 0.185 0.142 0.72 .07-.03-.02 1.0 .68 .20 69.913 397 311 338 389 40.3 2330.867 14.48 4.56 0.150 0.062 1.3 0.144 0.155 0.82-.06 .01-.02 1.1 .88 .23 92.564 360 318 334 358 43.3 2248.729 14.62 4.58 0.154 0.038 1.4 0.139 0.147 0.76-.02-.05 .00 1.1 .72 .22 115.215 345 308 325 343 38.6 2755.847 16.67 4.60 0.148 -0.076 1.6 0.124 0.148 0.69 .07-.03 .04 1.2 .87 .29 137.866 320 284 301 318 37.8 4281.375 24.66 4.62 0.138 -0.054 1.7 0.143 0.157 0.87 .10-.02-.02 1.0 .91 .24 160.517 306 246 285 301 42.2 1996.948 12.81 4.53 0.148 -0.070 1.3 0.126 0.178 0.99 .09 .07-.01 1.1 .98 .25 183.168 305 251 289 302 38.7 3809.002 23.63 4.69 0.234 -0.176 2.2 0.240 0.178 0.76 .13-.01-.02 1.2 .82 .26 205.819 274 233 267 271 38.3 1736.835 11.59 4.58 0.193 -0.139 1.6 0.154 0.182 0.74 .19-.02-.04 1.2 .94 .29 228.470 254 229 239 251 38.6 2725.892 17.63 4.62 0.104 -0.022 1.3 0.094 0.154 0.92 .21-.04-.05 1.2 .83 .32 251.121 118 108 114 117 39.0 6332.044 36.49 4.69 0.114 0.065 1.7 0.079 0.125 0.68-.02 .11-.05 .84 .89 .24 273.772 117 103 112 115 35.0 4331.509 27.94 4.57 0.140 0.059 1.7 0.102 0.160 0.99-.09-.05-.02 .79 .79 .22 296.423 78 70 75 77 44.9 5661.177 37.62 4.61 0.138 0.044 1.3 0.085 0.162 1.42 .05-.01 .03 .88 .94 .26 319.074 97 82 92 96 32.0 2962.177 21.08 4.85 0.129 0.011 1.7 0.115 0.234 1.23 .07 .03 .01 .71 .61 .23 341.725 74 59 74 73 33.8 4169.797 26.02 4.63 0.138 0.122 1.9 0.120 0.201 1.30 .19 .00 .10 .62 .67 .22 364.376 67 58 67 63 37.3 2158.028 15.04 4.48 0.107 0.089 1.1 0.131 0.143 1.15-.05 .18-.02 1.2 .88 .38 387.027 57 50 57 51 49.1 1126.735 9.32 4.46 0.112 0.084 0.7 0.110 0.114 0.74-.26-.13-.09 1.8 .97 .53 409.678 49 41 49 42 36.7 1349.419 9.72 4.45 0.108 0.096 0.8 0.087 0.119 0.85 .01 .10-.03 .78 .68 .19 432.329 45 37 45 40 33.3 635.454 5.65 4.46 0.153 0.052 0.6 0.114 0.165 0.97-.10 .33-.05 1.1 1.1 .28 454.980 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 169 151 159 166 41.4 1707.916 10.80 4.49 0.207 0.114 1.1 0.195 0.138 0.81 .14 .07-.03 1.1 .52 .21 10.000 151 131 148 144 43.7 1394.742 9.08 4.55 0.201 0.118 1.1 0.192 0.148 0.79-.21-.04 .01 1.2 .64 .25 20.000 180 156 176 176 37.2 2308.989 13.39 4.51 0.167 0.051 1.3 0.153 0.172 0.99 .25 .01-.04 1.2 .63 .20 30.000 179 153 172 175 40.2 3065.457 19.05 4.57 0.106 0.055 1.3 0.069 0.111 0.79 .13 .03-.04 1.1 .57 .29 40.000 113 97 113 108 38.1 4326.603 23.69 4.59 0.189 0.137 2.0 0.175 0.112 0.61-.05-.04-.01 1.1 .58 .18 50.000 145 128 144 143 39.3 2416.577 15.46 4.54 0.151 0.061 1.3 0.129 0.168 1.09 .08-.08-.01 1.2 .68 .24 60.000 144 132 140 142 43.1 1761.512 12.46 4.54 0.172 0.086 1.2 0.153 0.157 0.74 .16-.23-.05 1.3 .96 .25 70.000 153 127 153 153 30.1 4383.342 25.01 4.56 0.161 0.118 1.6 0.150 0.109 0.58-.08-.08-.01 1.1 .74 .24 80.000 146 131 143 146 39.7 2550.735 15.95 4.63 0.147 0.052 1.5 0.115 0.164 0.93 .02-.04-.04 1.1 .64 .21 90.000 140 130 136 140 38.6 2023.047 12.84 4.53 0.174 0.030 1.5 0.144 0.153 0.72 .20-.03-.05 1.2 .58 .23 100.000 158 150 153 158 32.9 1767.771 11.46 4.54 0.157 -0.019 1.3 0.188 0.190 0.86 .12 .05 .02 .94 .81 .26 110.000 83 81 82 83 27.7 2769.401 17.44 4.72 0.216 -0.091 2.6 0.219 0.195 0.82 .08 .20 .04 .91 .99 .26 120.000 91 86 90 90 33.0 5273.315 27.96 4.78 0.214 -0.026 2.7 0.249 0.096 0.46-.08 .23-.01 .84 1.2 .25 130.000 102 94 100 100 36.3 6920.331 39.15 4.74 0.178 0.119 2.5 0.219 0.116 0.72 .03 .21 .06 .73 .95 .23 140.000 82 74 79 82 26.8 5137.756 29.08 4.71 0.202 0.062 3.1 0.225 0.147 0.73 .21 .31 .03 .93 1.2 .32 150.000 101 90 93 101 28.7 5012.974 27.75 4.70 0.190 -0.028 2.9 0.217 0.127 0.58 .25 .18 .06 .93 .98 .28 160.000 91 85 90 90 30.8 4235.706 24.46 4.77 0.244 -0.199 2.9 0.231 0.202 0.79-.07-.05-.03 .89 1.1 .32 170.000 112 104 111 110 32.1 7428.292 39.12 4.75 0.216 -0.186 3.1 0.199 0.170 0.78 .13 .05-.02 .00 1.1 .31 180.000 105 94 101 102 24.8 5880.143 32.82 4.81 0.209 -0.190 4.0 0.162 0.175 0.79 .24 .06-.00 1.1 .86 .36 190.000 110 101 105 108 34.5 4964.752 32.50 4.77 0.112 -0.042 2.2 0.082 0.143 0.79 .11-.34-.02 1.0 1.2 .34 200.000 82 76 79 82 31.7 5243.905 30.68 4.82 0.162 -0.076 2.7 0.127 0.120 0.50-.22-.03-.08 .84 1.0 .29 210.000 95 85 88 95 36.8 6870.452 40.02 4.82 0.150 0.027 3.0 0.111 0.139 0.67-.10 .10 .00 .84 1.1 .27 220.000 112 94 100 111 29.5 4746.714 28.44 4.66 0.140 0.017 1.8 0.100 0.156 0.88 .00-.11-.00 .69 .83 .22 230.000 77 66 74 76 33.8 3258.184 20.82 4.69 0.151 0.096 1.7 0.140 0.133 0.73-.07 .06 .04 .86 1.0 .26 240.000 78 65 76 75 38.5 6952.131 38.27 4.70 0.129 0.014 1.7 0.085 0.132 0.69-.08-.06 .07 .73 .86 .24 250.000 102 91 97 100 33.3 2426.187 16.02 4.62 0.158 -0.010 1.6 0.126 0.211 1.06-.06-.00 .01 1.1 1.3 .27 260.000 130 116 122 129 35.4 4888.146 27.11 4.81 0.141 -0.054 2.0 0.108 0.131 0.62 .03-.23-.00 .82 .81 .22 270.000 160 139 148 158 42.5 3336.890 21.78 4.61 0.161 -0.027 1.8 0.139 0.143 0.73 .06-.05 .04 .98 .76 .22 280.000 219 190 203 218 36.5 4453.729 24.16 4.57 0.095 0.002 1.4 0.079 0.182 1.16 .07-.12-.01 1.1 .71 .23 290.000 158 143 155 155 44.9 1278.825 8.33 4.50 0.158 -0.001 1.0 0.116 0.223 1.36 .11-.03-.04 1.2 .68 .22 300.000 188 152 178 182 55.9 1412.901 10.16 4.48 0.171 -0.081 1.0 0.187 0.185 0.78-.04-.04-.02 1.3 .63 .23 310.000 191 160 179 185 48.7 1566.054 10.75 4.58 0.188 -0.078 1.2 0.212 0.165 0.62 .04-.04-.04 1.2 .72 .26 320.000 204 172 183 200 44.1 2362.187 15.24 4.62 0.155 -0.019 1.4 0.195 0.172 0.70 .02-.01-.03 1.2 .62 .29 330.000 184 165 178 179 45.1 1516.895 9.37 4.45 0.192 0.134 1.0 0.157 0.169 0.93 .07 .06-.04 1.1 .50 .22 340.000 160 134 150 154 49.4 1232.574 8.12 4.44 0.162 0.084 0.9 0.167 0.159 0.90 .14 .09-.02 1.3 .56 .26 350.000 182 160 172 177 46.7 1283.709 8.24 4.43 0.166 0.052 0.9 0.155 0.143 0.87 .10 .03-.04 1.3 .64 .25 360.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.0100000 149 105 116 140 17.4 10485.047 49.66 5.42 0.215 0.014 6.7 0.231 0.133 0.51-.05 .16 .07 .53 .45 .39 0.560 132 99 119 131 19.7 16214.750 66.38 5.54 0.126 0.059 4.9 0.088 0.122 0.70-.03 .21 .00 .35 .60 .35 1.110 152 129 135 152 19.7 10618.529 50.15 5.29 0.235 -0.015 5.6 0.223 0.137 0.71-.24-.24-.08 .52 .94 .27 1.660 238 129 129 238 12.2 10717.431 43.45 5.14 0.140 -0.095 4.1 0.119 0.141 0.70-.17-.46-.03 .69 .83 .29 2.210 269 181 213 264 21.2 8102.173 35.22 4.91 0.169 0.047 3.2 0.205 0.127 0.66-.02-.04-.04 .65 .41 .24 2.760 184 133 141 182 20.1 4779.162 27.72 4.63 0.143 -0.032 2.1 0.117 0.136 0.65 .01-.12-.02 .49 1.1 .20 3.310 219 183 201 214 36.5 3050.766 19.06 4.56 0.179 0.038 2.0 0.149 0.144 0.73-.04 .27 .01 .74 1.6 .30 3.860 275 227 236 271 28.7 1961.993 11.51 4.46 0.184 0.054 1.5 0.202 0.155 0.82 .11-.01-.00 .94 .63 .24 4.410 230 180 194 228 30.9 2245.771 15.03 4.45 0.109 0.016 1.1 0.104 0.200 1.28 .14-.02 .04 .69 .82 .25 4.960 316 308 313 316 47.8 1237.450 7.97 4.44 0.137 0.089 0.8 0.115 0.174 1.18 .15-.04-.02 1.3 .48 .25 5.510 390 286 302 389 50.0 804.874 5.33 4.43 0.236 -0.192 0.9 0.139 0.362 1.63 .21-.06-.03 1.3 .46 .20 6.060 382 294 334 382 45.0 1225.591 7.39 4.43 0.136 -0.073 0.7 0.152 0.165 1.00 .09-.09-.02 1.4 .49 .21 6.610 397 339 363 394 53.1 801.946 5.38 4.43 0.163 -0.046 0.6 0.107 0.302 1.58 .23 .01-.04 1.3 .42 .20 7.160 190 148 160 189 45.8 697.691 5.37 4.44 0.112 0.005 0.5 0.118 0.142 0.83 .19 .19-.07 1.2 1.1 .23 7.710 181 157 167 179 55.8 548.140 5.13 4.43 0.216 0.173 0.7 0.120 0.327 2.25 .15 .04 .02 1.0 1.3 .22 8.260 177 142 177 167 38.4 1028.356 8.31 4.46 0.137 0.113 0.8 0.112 0.145 0.97-.11-.01-.04 .97 .95 .24 8.810 224 192 217 221 42.0 1368.000 10.99 4.46 0.145 0.056 1.0 0.126 0.159 1.01 .16 .19 .05 1.3 .55 .32 9.360 229 160 195 205 47.6 825.623 6.94 4.45 0.171 -0.066 0.8 0.101 0.335 1.88-.06 .07-.06 1.3 .48 .32 9.910 278 238 269 271 52.2 972.099 6.91 4.44 0.142 -0.003 0.7 0.108 0.161 1.08 .00 .03 .01 1.3 1.1 .22 10.460 265 228 240 260 49.8 1219.501 8.12 4.46 0.174 0.053 1.0 0.121 0.185 1.24-.02-.02 .01 1.2 .84 .22 11.010 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 270 172 202 260 18.5 13551.992 59.29 5.49 0.167 0.040 6.0 0.164 0.132 0.66-.05 .19 .04 .46 .48 .37 2.000 198 152 158 198 19.7 9328.812 45.85 5.30 0.222 -0.015 4.9 0.208 0.135 0.69-.25-.37-.11 .56 1.1 .31 3.000 276 148 178 271 18.1 10081.539 42.27 5.10 0.131 -0.085 3.6 0.118 0.141 0.71-.12-.28-.02 .69 .63 .27 4.000 50 48 50 50 8.0 5238.555 23.44 4.95 0.288 -0.284 5.0 0.286 0.141 0.38 .09-.01-.02 .46 .42 .17 5.000 76 76 76 76 10.5 16511.836 53.21 4.87 0.177 0.163 4.6 0.199 0.107 0.71 .07 .01-.04 .77 .32 .25 6.000 88 86 88 86 26.1 3878.539 19.51 4.72 0.154 -0.134 2.0 0.208 0.182 0.54-.04-.05 .01 .53 .32 .16 7.000 55 50 50 55 21.8 5940.886 34.23 4.72 0.198 -0.153 3.3 0.157 0.128 0.52-.16-.18-.04 .43 1.3 .20 8.000 294 193 212 289 29.9 3363.764 21.90 4.58 0.130 0.026 1.8 0.101 0.137 0.77-.01 .14 .01 .63 1.5 .28 9.000 158 150 158 154 27.8 2909.026 13.16 4.47 0.219 0.198 1.8 0.214 0.150 0.82 .19-.00-.04 1.0 .40 .21 10.000 444 383 401 442 30.4 2046.220 14.04 4.45 0.121 -0.009 1.2 0.137 0.170 0.97 .08 .02 .03 .82 .79 .28 11.000 498 347 365 497 49.4 852.595 5.51 4.43 0.192 -0.033 0.8 0.119 0.294 1.58 .22-.11-.04 1.3 .44 .21 12.000 504 373 420 504 48.4 1060.416 6.68 4.43 0.163 -0.117 0.8 0.158 0.208 1.18 .07-.04-.01 1.4 .48 .20 13.000 483 386 412 480 50.7 878.323 5.75 4.44 0.148 -0.021 0.6 0.108 0.266 1.45 .32 .02-.05 1.3 .41 .21 14.000 397 302 326 392 50.6 624.147 5.51 4.44 0.180 0.117 0.7 0.125 0.235 1.46 .07 .10 .00 .99 1.3 .22 15.000 483 335 422 450 40.0 1150.621 9.55 4.46 0.139 0.040 0.9 0.110 0.200 1.28-.04 .12-.02 1.3 .51 .32 16.000 251 217 246 242 55.8 962.144 6.59 4.43 0.144 -0.090 0.7 0.127 0.140 0.80 .03 .04-.01 1.4 .41 .19 17.000 183 177 181 183 45.9 1086.531 8.40 4.45 0.220 0.182 1.1 0.119 0.244 1.78 .10-.04 .02 1.1 1.6 .25 18.000 99 71 76 95 44.4 1650.630 9.53 4.46 0.089 0.009 0.6 0.074 0.108 0.85-.11-.10 .00 1.2 .37 .23 19.000 70 63 70 69 71.4 334.752 2.60 4.47 0.445 -0.364 0.9 0.311 0.424 1.48-.10 .09 .02 1.6 .50 .21 20.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 718 268 332 699 99.9 -9.340 -0.12 4.53 1.055 -1.946 0.4 0.962 1.333 0.97 .17 .03-.04 1.7 .97 .38 0.100 234 148 175 229 99.1 32.994 0.38 4.50 0.867 -0.200 0.4 0.898 0.949 0.79 .18 .02-.02 1.6 .98 .31 0.200 243 168 191 233 96.7 73.113 0.81 4.49 0.609 -0.051 0.5 0.529 0.592 0.92 .04-.02-.00 1.4 1.0 .30 0.300 229 169 187 225 91.3 159.168 1.61 4.48 0.384 -0.036 0.6 0.309 0.354 0.94 .01-.02-.00 1.5 1.2 .29 0.400 226 170 185 220 77.0 260.716 2.47 4.49 0.301 -0.081 0.6 0.297 0.314 0.85 .11 .12-.00 1.3 1.1 .28 0.500 286 216 235 280 49.7 994.351 7.57 4.48 0.173 -0.047 1.0 0.190 0.204 0.94-.03-.07-.02 1.1 .92 .26 0.600 516 347 378 511 28.7 1757.600 11.13 4.52 0.173 -0.035 1.3 0.150 0.157 0.76 .04 .03-.00 .97 .77 .24 0.700 670 410 442 667 5.8 3506.357 18.33 4.61 0.177 -0.025 1.9 0.163 0.162 0.77 .04-.04-.02 .75 .66 .22 0.800 1172 507 556 1154 0.3 5227.212 23.82 4.70 0.163 0.014 2.7 0.148 0.144 0.79 .01-.01-.01 .54 .58 .18 0.900 583 329 366 575 0.0 10057.644 40.62 4.79 0.156 0.007 3.5 0.153 0.144 0.80 .03-.06-.01 .35 .50 .15 1.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 315 247 274 310 48.6 2972.602 19.16 4.56 0.174 0.024 1.7 0.162 0.173 0.81 .03-.01 .00 1.1 .74 .23 0.050 284 229 246 279 47.2 2846.256 18.75 4.57 0.123 0.022 1.3 0.101 0.177 0.95 .06 .02 .03 1.1 .83 .26 0.100 255 205 229 246 42.4 4415.867 26.16 4.65 0.140 0.012 1.8 0.136 0.144 0.81-.06 .02-.03 1.1 .69 .29 0.150 247 199 215 244 32.8 3273.926 19.20 4.69 0.148 -0.003 1.9 0.149 0.168 0.84 .01-.07 .00 .98 .68 .24 0.200 202 174 187 201 37.1 3378.798 20.34 4.62 0.167 0.055 1.8 0.173 0.157 0.87 .02-.07 .02 1.2 .77 .26 0.250 237 196 209 234 37.6 2539.318 16.18 4.63 0.176 -0.028 1.8 0.146 0.121 0.65 .22 .08 .04 1.1 .89 .28 0.300 223 195 205 220 35.0 2079.787 12.92 4.56 0.162 -0.015 1.4 0.155 0.204 1.00 .01 .10-.03 1.1 .75 .24 0.350 199 159 175 195 33.2 2377.591 14.72 4.56 0.160 0.049 1.3 0.133 0.171 1.07 .07 .05-.03 1.2 .95 .26 0.400 231 185 208 225 40.3 2002.698 13.15 4.57 0.204 -0.068 1.6 0.191 0.185 0.89 .14-.01-.03 .99 .80 .26 0.450 179 157 168 176 30.2 2343.022 13.76 4.52 0.153 -0.033 1.5 0.141 0.151 0.78 .08-.10-.01 .96 .00 .25 0.500 247 195 216 238 33.2 3002.866 17.78 4.56 0.159 0.067 1.6 0.162 0.112 0.63 .11 .03-.01 1.1 .81 .30 0.550 240 196 212 235 31.7 3475.374 19.73 4.58 0.144 -0.017 1.5 0.122 0.152 0.87-.09-.03-.01 .93 .84 .24 0.600 242 204 217 241 35.1 3013.067 17.81 4.59 0.203 -0.098 1.8 0.187 0.207 0.99-.01-.06-.02 1.1 .71 .24 0.650 236 198 213 231 38.6 4266.249 25.42 4.64 0.196 -0.112 2.0 0.175 0.143 0.67 .06 .05-.03 1.2 .85 .27 0.700 192 160 178 186 36.5 3008.366 17.88 4.60 0.166 0.026 1.7 0.185 0.142 0.65-.04-.08-.05 1.1 .92 .28 0.750 260 215 236 255 34.2 3888.774 23.96 4.67 0.195 0.060 2.2 0.192 0.132 0.59 .14-.04-.05 1.2 .00 .26 0.800 261 213 236 257 42.5 2652.524 16.62 4.62 0.187 -0.069 1.6 0.190 0.156 0.71 .16 .04-.03 1.1 .75 .25 0.850 272 226 242 271 44.9 3652.184 22.94 4.61 0.143 0.014 1.6 0.133 0.138 0.69 .15-.05-.03 1.1 .69 .24 0.900 291 236 259 289 44.7 5846.868 34.25 4.64 0.154 0.053 1.9 0.128 0.139 0.74-.05 .02-.02 1.0 .70 .22 0.950 264 213 232 260 42.8 2175.330 14.44 4.58 0.196 -0.044 1.6 0.167 0.187 0.88 .11-.07-.01 .96 .75 .21 1.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 669 396 432 665 69.4 230.950 1.95 4.51 0.256 -0.064 0.5 0.211 0.338 1.21 .15-.02-.02 1.5 .37 .25 845.658 2899 862 1000 2862 43.3 775.617 5.66 4.49 0.190 -0.039 0.8 0.157 0.233 1.09 .08-.00-.01 1.1 .80 .23 1691.316 918 475 556 884 18.7 2869.319 15.72 4.58 0.171 -0.001 2.1 0.155 0.190 0.97 .00 .04 .00 .80 .96 .28 3382.633 243 89 108 236 3.3 11421.428 36.57 5.20 0.179 -0.007 6.1 0.168 0.141 0.68-.11-.12-.06 .83 1.1 .37 6765.266 87 32 35 86 0.0 24166.226 57.24 5.75 0.151 0.025 9.0 0.152 0.104 0.60-.15-.20-.10 .46 .77 .30 13530.531 23 15 16 23 0.0 34265.265 80.12 6.18 0.148 0.048 12.9 0.171 0.131 0.68-.11-.13 .02 .44 .55 .31 27061.063 12 6 6 12 0.0 84526.675 128.79 7.12 0.155 -0.057 16.9 0.147 0.241 1.17-.34-.14-.04 .58 .68 .22 54122.125 19 6 7 19 0.0 143340.15 174.08 7.54 0.150 -0.005 26.0 0.148 0.144 0.78-.25-.13-.02 .44 .51 .24 108244.250 5 2 3 5 0.0 174751.60 223.41 7.61 0.146 0.096 41.2 0.121 0.068 0.46 .13 .08 .23 .44 .22 .64 216488.500 2 0 2 1 0.0 165025.00 281.13 9.00 0.169 0.047 53.5 0.000 0.000 0.00-.46-.39 .30 .55 .50 .57 432977.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_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 0.967 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 1.934 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 2.901 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 3.868 4345 876 1062 4268 41.7 1443.123 9.55 4.45 0.170 -0.001 1.1 0.148 0.191 1.01 .08 .00-.01 1.1 .82 .24 4.835 350 84 101 345 14.3 9162.068 38.03 5.20 0.176 -0.000 4.8 0.169 0.143 0.66-.09-.10-.01 .47 .74 .31 5.802 89 37 39 89 16.9 18771.190 74.87 6.28 0.162 -0.052 7.3 0.150 0.153 0.82-.20-.11-.02 .44 .55 .30 6.769 58 20 24 57 29.3 48751.807 138.70 7.18 0.147 0.051 10.6 0.151 0.124 0.73-.03-.06-.01 .39 .47 .31 7.736 27 11 14 26 14.8 49744.278 141.49 8.07 0.165 -0.036 12.7 0.170 0.112 0.67-.25-.10-.16 .45 .46 .34 8.703 8 4 5 8 0.0 40773.513 162.43 9.14 0.175 -0.006 29.0 0.143 0.194 0.75 .10-.05 .15 .47 .31 .67 9.670 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 331 216 263 315 83.7 300.486 3.06 4.45 0.216 -0.073 0.5 0.138 0.272 1.24-2.2 .16 .02 2.4 1.4 .49 -1.380 57 50 55 55 73.7 255.583 2.42 4.44 0.326 -0.145 0.6 0.243 0.448 1.34-1.3-.03-.04 1.3 1.0 .28 -1.260 71 64 68 71 66.2 2637.012 18.90 4.48 0.230 -0.211 1.2 0.185 0.239 1.18-1.2-.14 .00 1.2 1.2 .29 -1.140 64 59 61 64 56.3 2393.440 18.58 4.54 0.305 -0.254 1.6 0.251 0.255 1.02-1.1 .02-.09 1.1 .98 .32 -1.020 76 67 74 76 42.1 3397.091 22.39 4.60 0.181 -0.132 1.5 0.154 0.122 0.72-.96-.10 .01 .96 .64 .21 -0.900 99 88 96 97 47.5 2286.208 15.46 4.61 0.165 -0.122 1.4 0.128 0.154 0.75-.84-.00-.01 .84 .89 .21 -0.780 140 125 132 137 36.4 5478.849 32.58 4.75 0.222 -0.084 2.1 0.238 0.148 0.58-.72-.12 .00 .72 .73 .23 -0.660 173 148 162 170 36.4 3061.350 19.37 4.59 0.161 0.006 1.5 0.145 0.118 0.53-.59-.03-.02 .59 .74 .21 -0.540 203 183 191 201 34.0 3571.824 21.13 4.67 0.195 -0.124 2.1 0.192 0.157 0.67-.48 .06-.02 .48 .63 .16 -0.420 239 201 216 234 30.1 3557.786 19.93 4.68 0.138 -0.035 1.9 0.142 0.164 0.87-.36-.08-.03 .36 .58 .15 -0.300 316 255 270 313 23.1 5150.871 26.91 4.68 0.151 0.037 2.3 0.156 0.131 0.75-.24-.03-.02 .24 .57 .14 -0.180 346 264 288 339 18.2 7417.758 34.04 4.75 0.149 0.060 2.6 0.145 0.131 0.74-.12 .00-.01 .12 .49 .14 -0.060 488 335 359 480 17.2 6557.326 29.55 4.71 0.152 0.051 2.6 0.141 0.140 0.83-.00-.01-.01 .04 .51 .15 0.060 397 289 318 390 20.2 4314.600 22.09 4.66 0.174 0.009 2.3 0.161 0.148 0.67 .12 .04 .01 .13 .53 .17 0.180 288 244 256 285 20.8 2930.398 16.33 4.67 0.184 -0.001 2.2 0.162 0.176 0.85 .24 .06 .01 .24 .46 .18 0.300 270 214 229 265 20.4 2545.847 14.82 4.60 0.150 0.010 1.6 0.138 0.157 0.84 .36 .09 .01 .36 .56 .18 0.420 210 174 190 208 29.0 2637.400 15.99 4.59 0.132 -0.049 1.4 0.101 0.132 0.60 .47 .15 .01 .48 .63 .19 0.540 139 123 129 139 43.9 1274.631 8.93 4.52 0.141 0.028 0.8 0.110 0.194 1.35 .60-.02-.01 .60 .69 .19 0.660 156 132 144 155 42.9 744.427 5.63 4.47 0.183 -0.000 0.9 0.183 0.234 1.04 .72 .01 .03 .72 .92 .20 0.780 88 76 83 87 52.3 570.274 4.47 4.45 0.192 0.060 0.7 0.145 0.219 1.08 .84-.05-.00 .84 .72 .19 0.900 90 76 87 86 52.2 1182.582 9.33 4.51 0.306 -0.218 1.9 0.177 0.260 1.14 .96-.10 .02 .96 1.2 .28 1.020 82 69 80 82 68.3 431.080 3.76 4.44 0.219 -0.086 0.6 0.201 0.178 0.69 1.1-.01 .00 1.1 1.1 .25 1.140 66 61 65 65 62.1 690.691 6.32 4.50 0.534 -0.360 1.9 0.490 0.324 0.70 1.2 .05 .01 1.2 1.2 .29 1.260 65 55 64 62 61.5 345.821 3.14 4.43 0.205 -0.060 0.5 0.149 0.234 1.21 1.3-.05-.05 1.3 .91 .28 1.380 423 279 310 417 78.0 208.062 2.04 4.44 0.286 -0.056 0.5 0.244 0.297 0.91 2.3-.23-.12 2.4 1.2 .45 1.500 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 199 164 179 197 57.3 2081.078 17.39 4.55 0.158 -0.070 1.5 0.130 0.160 0.66 .40-2.1-.12 1.7 2.3 .46 -1.380 38 34 37 38 44.7 1932.985 14.71 4.51 0.139 -0.082 1.2 0.132 0.118 0.64 .38-1.3-.09 1.5 1.3 .35 -1.260 42 39 41 42 45.2 4202.812 28.03 4.67 0.238 -0.186 2.1 0.217 0.246 0.99 .45-1.2-.09 1.5 1.2 .31 -1.140 52 47 50 52 48.1 3790.872 27.18 4.74 0.297 -0.258 2.9 0.264 0.224 0.81-.26-1.1-.12 1.6 1.1 .38 -1.020 66 60 65 66 39.4 7555.023 39.89 4.70 0.180 -0.117 2.9 0.177 0.104 0.56 .12-.96-.16 1.4 .96 .34 -0.900 97 87 95 95 35.1 3225.074 18.10 4.56 0.148 0.006 1.7 0.113 0.117 0.62-.06-.84-.07 1.2 .84 .30 -0.780 124 107 117 121 50.8 7239.455 42.84 4.66 0.115 -0.054 1.5 0.100 0.173 1.01 .07-.71-.07 1.4 .71 .32 -0.660 158 134 147 157 48.7 2869.812 19.38 4.55 0.147 -0.036 1.4 0.135 0.111 0.50-.04-.59-.06 1.3 .59 .25 -0.540 198 166 184 196 36.4 3519.699 20.99 4.63 0.112 0.019 1.4 0.087 0.123 0.69 .01-.48-.06 .87 .48 .19 -0.420 288 235 255 283 46.9 2367.716 14.91 4.59 0.156 -0.024 1.3 0.134 0.165 0.83-.02-.36-.02 1.0 .36 .21 -0.300 377 301 326 371 36.6 3346.800 18.73 4.60 0.141 0.039 1.5 0.131 0.137 0.77 .01-.24-.02 .79 .24 .16 -0.180 458 346 380 451 33.4 2896.851 16.96 4.65 0.157 0.049 1.7 0.145 0.175 0.91 .06-.12-.02 .80 .12 .17 -0.060 596 428 470 586 32.6 3731.036 20.87 4.64 0.156 0.027 1.7 0.161 0.151 0.78-.01-.00-.02 .79 .04 .17 0.060 496 347 384 484 33.3 3975.771 22.17 4.58 0.175 0.064 1.8 0.187 0.136 0.77 .02 .12-.00 .72 .12 .16 0.180 436 325 354 429 33.9 4056.106 22.40 4.63 0.181 0.037 2.0 0.159 0.123 0.70 .05 .24 .00 .85 .24 .17 0.300 353 278 298 343 29.7 2306.633 14.24 4.59 0.183 -0.001 1.7 0.154 0.157 0.85 .15 .36 .03 .93 .36 .21 0.420 220 186 199 215 36.4 3733.066 22.85 4.64 0.158 -0.054 1.9 0.135 0.147 0.65 .12 .48 .03 .96 .48 .20 0.540 174 147 158 171 42.0 1998.264 14.36 4.59 0.238 -0.144 1.5 0.230 0.166 0.68 .10 .59 .04 1.2 .59 .25 0.660 93 83 91 92 36.6 3192.833 19.43 4.66 0.258 -0.099 3.1 0.242 0.160 0.61 .38 .71 .07 1.4 .71 .33 0.780 67 61 65 66 41.8 1390.841 10.28 4.52 0.237 -0.020 1.6 0.202 0.169 0.78 .04 .84 .02 1.4 .84 .27 0.900 60 53 58 59 50.0 1716.919 12.61 4.58 0.215 0.024 1.8 0.169 0.153 0.65 .16 .96-.02 1.3 .96 .42 1.020 28 25 28 27 50.0 510.331 4.56 4.47 0.219 0.007 0.9 0.162 0.230 1.25 .13 1.1 .03 1.5 1.1 .27 1.140 33 31 33 31 48.5 876.441 7.80 4.51 0.183 0.047 1.3 0.135 0.211 0.91 .24 1.2 .09 1.7 1.2 .41 1.260 34 31 33 34 52.9 317.278 3.20 4.46 0.207 -0.018 0.6 0.182 0.322 1.35 .22 1.3 .10 1.4 1.3 .32 1.380 190 155 172 187 64.2 836.862 8.16 4.46 0.166 -0.002 0.9 0.120 0.231 1.64-.25 2.2 .06 1.9 2.4 .56 1.500 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 5 2 5 2100.0 74.906 1.30 4.46 0.670 0.493 1.2 0.323 0.678 2.56-5.9 .56-2.1 6.3 1.7 2.1 -1.380 1 1 1 1100.0 53.316 1.18 4.50 0.268 -0.268 0.3 0.575 0.460 1.05-5.4 11.-1.3 5.4 11. 1.3 -1.260 2 2 2 2 50.0 973.124 12.36 5.08 0.039 -0.033 0.4 0.072 0.318 1.95-1.0 1.4-1.2 1.0 1.9 1.2 -1.140 3 3 3 3 33.3 2370.445 22.19 6.08 0.427 -0.432 8.7 0.421 0.108 0.24-.84-1.4-1.1 1.5 2.0 1.1 -1.020 6 6 6 6 33.3 4292.871 26.64 5.54 0.103 -0.041 3.3 0.087 0.099 0.42 .07-.76-.97 2.0 .97 .97 -0.900 13 11 13 12 53.8 1262.016 12.37 4.87 0.349 -0.293 3.3 0.341 0.174 0.34 1.5-1.2-.83 3.2 2.2 .83 -0.780 23 20 23 23 82.6 2453.214 21.52 4.62 0.114 -0.030 1.4 0.123 0.170 0.48-.22-1.3-.70 2.8 2.4 .71 -0.660 51 45 50 49 64.7 2685.650 21.92 4.94 0.169 -0.055 2.1 0.131 0.148 0.78 .76-.62-.59 2.5 1.8 .59 -0.540 129 106 121 124 65.1 2536.241 19.60 4.70 0.171 -0.114 1.8 0.165 0.163 0.69 .13-.17-.47 2.0 1.6 .47 -0.420 256 193 225 248 63.7 5293.403 37.02 4.72 0.127 -0.021 1.7 0.129 0.139 0.66 .67-.18-.35 1.8 1.1 .35 -0.300 475 352 388 468 46.9 3597.137 23.20 4.60 0.169 -0.054 1.4 0.154 0.148 0.74 .40-.09-.23 1.2 .78 .23 -0.180 930 596 659 911 33.1 3270.176 18.29 4.56 0.166 0.037 1.7 0.173 0.159 0.82 .18-.01-.11 .61 .45 .12 -0.060 1298 664 721 1287 25.1 3004.300 16.48 4.55 0.166 -0.006 1.6 0.148 0.159 0.83-.02 .02-.00 .32 .30 .03 0.060 848 548 598 834 30.8 3315.018 19.50 4.59 0.177 0.019 1.8 0.163 0.143 0.79-.14 .05 .11 .60 .44 .12 0.180 473 350 390 462 49.3 2042.469 14.96 4.61 0.161 0.029 1.3 0.136 0.168 0.86-.27 .00 .23 1.1 .83 .24 0.300 193 160 175 192 61.1 4906.288 35.46 4.73 0.157 0.043 1.7 0.151 0.101 0.57-.24 .14 .35 1.5 1.3 .36 0.420 81 67 77 80 70.4 1529.112 14.31 4.70 0.237 -0.104 1.7 0.243 0.200 0.71-.24 .03 .47 2.1 1.6 .47 0.540 49 43 48 49 69.4 805.498 7.87 4.54 0.225 -0.158 1.4 0.164 0.186 0.62 .24 .47 .58 2.5 1.9 .58 0.660 17 13 16 17 70.6 241.334 2.65 4.65 0.338 -0.114 0.9 0.374 0.465 0.77-.36-.10 .72 2.9 2.8 .72 0.780 12 11 12 12 50.0 8520.641 75.16 5.28 0.193 0.111 6.9 0.237 0.459 1.16 .75 1.3 .85 2.9 1.9 .85 0.900 3 3 3 3 0.0 6301.889 42.94 5.13 0.236 -0.236 8.6 0.236 0.165 0.54 .97 .53 .97 1.5 .85 .97 1.020 2 2 2 2100.0 41.410 0.71 4.77 0.536 -0.121 0.7 0.438 0.219 0.32 2.1 1.9 1.1 2.7 2.2 1.1 1.140 1 1 1 1 0.0 583.430 5.65 4.61 0.521 -0.521 2.9 0.473 0.096 0.13 3.1 2.7 1.2 3.1 2.7 1.2 1.260 1 0 1 1 0.0 54109.000 244.84 9.03 0.398 -0.398 97.4 0.000 0.000 0.00 .94 .36 1.3 .94 .36 1.3 1.380 5 4 5 4 80.0 61.705 0.89 4.53 0.186 0.095 0.1 0.084 0.198 0.21 5.1 1.7 1.7 5.4 2.1 1.7 1.500 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 84 0 84 0 56.0 3877.846 36.15 4.61 0.000 0.000 0.0 0.000 0.000 0.00-.35 .13-.14 1.8 .66 .56 1.000 390 105 195 390 57.7 2047.752 16.93 4.60 0.087 0.000 0.8 0.000 0.188 0.00 .04-.05-.03 1.3 .84 .28 2.000 540 156 180 540 51.1 1935.923 14.22 4.57 0.128 0.000 1.1 0.110 0.161 0.98 .06 .03 .00 1.1 .81 .25 3.000 800 193 200 800 45.5 2273.910 15.64 4.59 0.137 0.000 1.3 0.113 0.200 1.28 .03 .04-.00 1.2 .85 .28 4.000 1015 202 203 1015 40.9 3345.124 20.08 4.55 0.160 0.000 1.5 0.150 0.159 0.89 .16-.03-.02 1.1 .79 .23 5.000 852 142 142 852 24.4 3131.152 17.75 4.51 0.152 0.000 1.6 0.132 0.152 0.93 .06-.03-.01 .91 .87 .24 6.000 672 96 96 672 34.8 2093.772 12.58 4.64 0.226 0.000 1.9 0.201 0.168 0.63 .03-.03-.01 .92 .77 .23 7.000 320 40 40 320 27.8 3762.524 18.99 4.78 0.216 0.000 2.6 0.181 0.170 0.73 .01 .02-.01 .96 .66 .24 8.000 162 18 18 162 25.9 14290.627 57.39 4.84 0.189 0.000 4.8 0.174 0.083 0.42 .04-.04-.01 .71 .69 .21 9.000 42 4 4 42 0.0 15870.986 47.42 5.17 0.192 -0.000 7.2 0.180 0.048 0.25-.19-.10 .02 .41 .58 .21 10.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 4877 956 1162 4793 39.0 3207.836 19.68 4.60 0.166 0.000 1.7 0.155 0.157 0.84 .06-.01-.01 1.1 .80 .25 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 605 105 133 595 16.2 15604.547 63.58 5.67 0.169 0.000 6.2 0.166 0.137 0.68-.09-.11-.02 .46 .68 .31 1.790 583 110 131 572 16.1 4283.462 20.90 4.56 0.156 0.000 2.3 0.146 0.148 0.86-.06-.10-.03 .59 .82 .26 1.422 375 84 105 365 34.1 1333.971 8.29 4.43 0.165 -0.000 1.0 0.160 0.172 0.91 .06-.03-.01 .81 .89 .23 1.242 641 125 131 639 37.8 1579.503 8.74 4.42 0.171 0.000 1.1 0.130 0.210 1.29 .11 .10 .01 .96 .85 .23 1.129 593 104 110 591 34.6 1736.323 9.63 4.42 0.142 0.000 1.0 0.112 0.173 1.21-.01 .09-.02 .99 .73 .23 1.048 619 119 125 619 47.7 804.869 5.56 4.43 0.156 0.000 0.7 0.133 0.196 1.10 .04-.03 .00 1.2 .80 .25 0.986 466 100 107 465 58.4 696.127 5.45 4.44 0.179 -0.000 0.7 0.149 0.251 1.24 .12 .09-.03 1.3 .73 .22 0.937 420 94 113 419 59.8 339.007 3.21 4.45 0.203 0.000 0.6 0.166 0.330 1.37 .22-.05-.01 1.4 .76 .23 0.896 379 74 117 364 54.4 394.533 4.20 4.45 0.238 0.000 0.7 0.175 0.421 1.63 .14-.02-.03 1.6 .99 .29 0.862 196 41 90 164 55.6 253.805 3.33 4.44 0.215 0.000 0.6 0.190 0.411 1.49 .28-.01 .00 1.6 .89 .22 0.832 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2518 571 714 2461 75.5 116.329 1.24 4.50 0.361 -0.094 0.5 0.321 0.475 1.02 .09 .00-.02 1.4 .93 .30 466.795 617 217 235 610 0.0 671.891 4.69 4.47 0.176 -0.029 0.9 0.143 0.256 1.17 .10 .03-.00 .71 .62 .17 933.590 576 184 204 568 0.0 1339.851 7.70 4.53 0.173 -0.029 1.4 0.147 0.212 1.08 .08 .00-.00 .60 .74 .20 1867.180 463 145 159 459 0.0 2643.022 11.86 4.59 0.167 -0.031 2.1 0.140 0.215 1.11-.04-.02-.02 .44 .63 .20 3734.359 280 93 101 276 0.0 5159.191 18.18 4.79 0.186 -0.013 3.7 0.163 0.195 0.88-.01 .03-.01 .38 .52 .17 7468.719 208 62 71 205 0.0 10652.720 29.43 4.98 0.178 -0.046 5.6 0.175 0.155 0.65-.06-.06-.03 .35 .61 .23 14937.438 137 42 43 137 0.0 20212.547 46.48 5.36 0.171 0.048 8.4 0.159 0.125 0.63-.11-.21-.03 .40 .64 .25 29874.875 48 14 17 48 0.0 39686.794 70.38 5.94 0.124 0.035 10.4 0.123 0.113 0.79-.14-.11-.02 .44 .54 .30 59749.750 7 3 4 7 0.0 90420.985 139.45 6.87 0.192 -0.098 27.8 0.204 0.272 1.14-.38-.42-.01 .64 .61 .38 119499.500 23 4 5 22 0.0 172795.57 181.84 7.31 0.145 0.021 26.2 0.139 0.124 0.78-.22-.15-.04 .39 .49 .22 238999.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1797 444 557 1751100.0 43.827 0.50 4.50 0.602 -0.237 0.4 0.530 0.718 0.96 .09-.00-.02 1.5 .99 .32 1.778 581 237 264 575 17.7 285.453 2.49 4.47 0.254 -0.040 0.6 0.226 0.344 0.97 .06-.02-.00 1.1 .76 .23 3.162 670 258 281 663 0.0 618.367 4.37 4.49 0.182 -0.033 0.8 0.148 0.268 1.19 .10 .07-.01 .73 .61 .17 5.623 701 230 259 693 0.0 1386.102 7.71 4.49 0.161 -0.013 1.2 0.130 0.219 1.19 .09 .02 .01 .61 .64 .18 9.999 537 169 195 528 0.0 3131.127 13.37 4.59 0.165 -0.016 2.2 0.139 0.210 1.11-.01-.04-.02 .41 .67 .19 17.781 285 93 106 280 0.0 7386.748 23.71 4.80 0.177 -0.017 4.3 0.162 0.186 0.92-.01 .00-.01 .35 .67 .22 31.618 202 56 63 200 0.0 16245.015 42.25 5.39 0.180 0.000 7.9 0.174 0.118 0.60-.14-.18-.05 .39 .66 .28 56.224 66 25 27 66 0.0 30368.555 68.13 6.03 0.138 0.044 9.9 0.146 0.118 0.67-.09-.22-.06 .47 .75 .29 99.980 24 9 10 24 0.0 102787.96 146.45 7.36 0.159 -0.054 21.6 0.168 0.173 0.85-.35-.18-.07 .54 .62 .24 177.788 14 3 5 13 0.0 176762.86 210.41 7.73 0.141 0.065 33.7 0.116 0.107 0.70-.04-.01 .17 .41 .37 .47 316.149 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 334 239 254 334 13.5 3585.660 18.83 4.65 0.015 0.002 0.2 0.052 0.138 0.85-.01-.01 .00 .80 .60 .20 0.030 364 265 280 364 12.1 5073.100 24.77 4.59 0.045 0.016 0.6 0.061 0.134 0.91 .11-.05-.03 .79 .61 .21 0.060 355 272 285 355 16.3 4695.937 23.48 4.63 0.072 0.023 0.9 0.063 0.113 0.74 .07 .00-.02 .80 .76 .20 0.090 331 243 261 331 14.8 4473.537 22.58 4.62 0.104 -0.019 1.3 0.084 0.153 0.80-.01 .03-.01 .77 .74 .20 0.120 345 273 291 345 13.0 5212.551 26.05 4.65 0.133 0.047 1.8 0.120 0.152 0.90-.05-.04 .01 .68 .71 .20 0.150 284 231 246 284 17.6 6401.588 30.52 4.66 0.163 0.029 2.6 0.148 0.145 0.78 .03-.02-.02 .74 .68 .21 0.180 280 230 241 280 15.4 5077.491 24.97 4.65 0.194 0.010 2.5 0.169 0.130 0.72 .03 .05-.01 .93 .71 .23 0.210 252 205 212 252 21.8 4926.829 26.19 4.66 0.224 0.130 2.8 0.192 0.127 0.68 .00-.02-.01 .75 .71 .20 0.240 185 160 166 185 24.9 2475.637 14.55 4.60 0.255 0.080 2.3 0.220 0.152 0.72-.02-.04-.00 .94 1.1 .27 0.270 193 159 168 193 26.4 3014.307 17.07 4.65 0.286 -0.086 2.8 0.232 0.234 0.96 .06-.09-.01 .96 .78 .22 0.300 158 135 142 158 33.5 3265.101 19.71 4.63 0.311 -0.019 3.0 0.285 0.152 0.62 .20-.04 .00 .89 .75 .24 0.330 116 101 106 116 43.1 2142.039 13.95 4.61 0.346 0.036 2.5 0.286 0.217 0.78 .35 .00 .00 1.1 .73 .24 0.360 107 91 95 107 50.5 1228.798 8.90 4.62 0.371 0.080 2.1 0.327 0.225 0.82 .14-.02-.03 1.2 .81 .23 0.390 106 89 99 106 47.2 3034.567 19.93 4.68 0.404 -0.209 3.8 0.352 0.224 0.73-.13 .13 .01 .94 .67 .24 0.420 88 79 84 88 53.4 951.640 7.26 4.54 0.435 -0.010 2.0 0.352 0.275 0.86 .13 .08-.04 1.2 .75 .26 0.450 76 71 73 76 56.6 2485.671 17.14 4.51 0.459 -0.401 2.8 0.402 0.168 0.49 .28-.03-.02 1.4 .75 .30 0.480 58 55 57 58 69.0 435.003 4.07 4.57 0.489 -0.187 1.5 0.347 0.422 1.10-.02-.22 .03 1.3 1.0 .28 0.510 57 55 57 57 61.4 863.936 6.88 4.51 0.519 -0.487 1.8 0.423 0.309 0.68 .56 .12 .07 1.4 1.2 .35 0.540 53 51 53 53 58.5 1044.713 8.64 4.63 0.557 -0.529 3.0 0.498 0.267 0.52-.08-.22-.07 1.1 .99 .34 0.570 1051 443 500 1051 91.7 178.362 1.96 4.51 0.845 -0.794 1.1 0.694 0.506 0.77 .10 .01-.02 1.5 .98 .31 0.600 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 858 504 560 858 81.9 386.347 3.89 4.52 0.693 -0.741 1.6 0.571 0.417 0.78 .12 .03-.01 1.5 .97 .31 -0.460 60 56 59 60 48.3 2982.682 20.01 4.60 0.451 -0.452 3.4 0.397 0.184 0.52 .22-.02-.02 .89 .71 .24 -0.420 75 68 72 75 46.7 3325.762 21.94 4.69 0.405 -0.406 4.3 0.359 0.264 0.80-.20 .04 .02 1.1 .67 .27 -0.380 67 63 64 67 31.3 2014.772 13.29 4.67 0.355 -0.357 3.0 0.304 0.301 0.78 .25 .11-.04 1.1 .68 .24 -0.340 113 106 109 113 33.6 2642.988 17.30 4.62 0.309 -0.309 2.6 0.312 0.174 0.60 .22 .00-.03 .90 .66 .23 -0.300 131 116 122 131 24.4 3357.913 18.56 4.67 0.284 -0.284 2.9 0.240 0.271 1.06-.03-.08-.02 .94 1.2 .24 -0.260 117 104 108 117 17.1 2299.249 13.42 4.64 0.237 -0.238 2.3 0.203 0.202 0.83 .02-.04-.02 .74 .73 .22 -0.220 157 138 145 157 17.8 4791.876 24.71 4.69 0.198 -0.198 2.4 0.164 0.130 0.59 .06-.02-.02 1.0 .78 .27 -0.180 166 148 154 166 13.3 5487.353 25.54 4.65 0.158 -0.158 2.2 0.129 0.184 0.94-.03-.04-.00 .72 .76 .22 -0.140 215 178 189 215 14.0 5004.671 24.75 4.66 0.117 -0.117 1.6 0.090 0.161 0.74-.03-.16-.01 .72 .78 .22 -0.100 202 176 185 202 17.8 3963.474 19.89 4.65 0.077 -0.077 0.9 0.066 0.129 0.74 .03-.03-.03 .73 .78 .20 -0.060 213 170 186 213 11.3 3347.021 17.04 4.54 0.042 -0.042 0.4 0.054 0.126 0.93 .11-.03-.05 .77 .61 .20 -0.020 229 176 189 229 15.7 3728.377 19.68 4.68 0.012 -0.002 0.1 0.054 0.150 0.89-.03-.02 .01 .90 .64 .21 0.020 256 211 222 256 11.3 5771.504 27.92 4.63 0.042 0.042 0.6 0.060 0.122 0.86 .08-.05 .00 .71 .57 .20 0.060 267 209 224 267 15.4 4757.409 23.98 4.59 0.076 0.076 1.0 0.060 0.104 0.73 .06 .08-.01 .82 .72 .18 0.100 237 195 212 237 14.8 5440.459 27.81 4.67 0.121 0.121 1.7 0.125 0.148 0.95-.03 .07 .02 .74 .69 .18 0.140 228 200 213 228 16.7 6215.070 30.51 4.64 0.160 0.160 2.4 0.154 0.126 0.72 .05 .01-.02 .72 .61 .20 0.180 207 186 195 207 16.9 4719.732 22.89 4.62 0.198 0.198 2.5 0.172 0.131 0.84 .02 .02-.01 .69 .65 .19 0.220 172 159 161 172 20.9 5609.384 29.81 4.63 0.231 0.231 3.0 0.203 0.115 0.67-.02 .02 .01 .83 .73 .19 0.260 126 115 120 126 34.9 2380.879 14.54 4.61 0.279 0.279 2.4 0.223 0.160 0.75 .09-.06-.00 1.1 .80 .29 0.300 88 76 82 88 37.5 3168.047 18.03 4.58 0.318 0.318 2.9 0.247 0.148 0.78 .28-.01 .02 1.0 .74 .24 0.340 80 70 75 80 58.8 2022.679 14.17 4.67 0.358 0.359 2.3 0.321 0.129 0.59 .27-.20-.01 1.2 .98 .24 0.380 64 55 62 64 51.6 1466.031 10.17 4.57 0.399 0.399 2.1 0.319 0.165 0.67-.00 .18-.01 .88 .65 .19 0.420 56 52 55 56 62.5 876.853 6.93 4.50 0.436 0.437 1.5 0.358 0.176 0.72 .12 .04-.08 1.6 .70 .34 0.460 409 238 270 409 96.1 74.345 0.83 4.50 0.699 0.714 0.5 0.577 0.555 1.14 .10-.06-.02 1.4 1.0 .30 0.500 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_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 3168 854 957 3168 55.1 623.950 5.14 4.50 0.081 0.001 0.4 0.102 0.176 0.94 .09 .00-.01 1.2 .85 .25 1.000 725 416 437 725 12.7 2211.431 12.24 4.54 0.117 -0.001 1.4 0.105 0.172 1.07 .06-.03-.01 .90 .72 .22 2.000 312 202 209 312 3.2 4135.500 18.21 4.62 0.135 -0.010 2.4 0.111 0.181 1.05 .06-.01-.01 .62 .69 .18 3.000 145 106 108 145 0.7 6563.922 24.61 4.77 0.141 -0.011 3.5 0.119 0.138 0.72 .03-.03-.01 .53 .65 .23 4.000 87 68 71 87 0.0 7551.298 26.49 4.80 0.170 -0.016 4.5 0.134 0.167 0.86-.07-.00 .01 .39 .74 .22 5.000 75 57 60 75 1.3 9559.645 29.05 4.77 0.187 -0.017 5.4 0.136 0.175 0.93-.06-.04 .01 .55 .94 .25 6.000 47 39 40 47 0.0 10455.715 31.96 5.00 0.201 0.013 6.5 0.182 0.163 0.85-.02 .01-.03 .39 .63 .24 7.000 36 29 30 36 2.8 18291.931 50.23 5.15 0.149 0.018 7.4 0.121 0.134 0.93-.18-.19-.04 .40 .68 .22 8.000 37 30 30 37 0.0 22969.556 59.29 5.42 0.144 0.028 8.5 0.129 0.125 0.70-.14-.13-.04 .40 .64 .23 9.000 25 24 24 25 0.0 15414.520 42.01 5.33 0.226 0.047 9.5 0.202 0.131 0.61-.19-.17-.09 .39 .65 .26 10.000 20 18 18 20 5.0 17278.158 51.96 5.80 0.203 0.040 10.6 0.173 0.135 0.66-.06 .37-.01 .35 1.2 .40 11.000 21 16 17 21 0.0 19416.990 50.46 5.40 0.226 -0.009 11.4 0.255 0.132 0.54-.11-.15 .01 .32 .57 .25 12.000 9 8 8 9 0.0 36021.278 82.32 5.60 0.153 -0.087 12.7 0.154 0.135 0.38-.05 .10 .05 .33 .52 .23 13.000 12 11 11 12 0.0 27048.483 73.70 6.29 0.181 0.013 13.4 0.154 0.177 0.76-.08-.30-.11 .30 .78 .47 14.000 9 9 9 9 0.0 31744.045 81.35 5.58 0.179 0.012 14.5 0.139 0.114 0.46 .05-.10-.15 .26 .46 .25 15.000 9 7 7 9 0.0 43385.033 99.98 6.21 0.153 0.060 15.3 0.122 0.117 0.57-.33 .03-.02 .46 .49 .16 16.000 8 7 7 8 0.0 26171.450 64.12 5.96 0.257 0.159 16.4 0.245 0.062 0.31-.14-.36-.07 .31 .87 .26 17.000 2 2 2 2 0.0 20024.800 64.32 7.03 0.273 0.273 17.5 0.286 0.059 0.35 .10 .06 .02 .14 .13 .11 18.000 5 5 5 5 0.0 24186.400 66.75 6.12 0.279 0.087 18.6 0.344 0.178 0.45-.20 .24-.09 .42 .30 .24 19.000 6 6 6 6 0.0 67629.284 122.41 6.45 0.158 0.048 19.5 0.157 0.127 0.62 .03-.11-.00 .35 .44 .58 20.000 4 4 4 4 0.0 20999.700 71.16 6.05 0.291 -0.115 20.7 0.308 0.260 0.76 .23 .15 .08 .30 .43 .16 21.000 5 5 5 5 0.0 13613.200 42.43 5.47 0.508 -0.508 21.6 0.506 0.140 0.28-.01 .10-.11 .27 .96 .39 22.000 2 2 2 2 0.0 167472.00 161.57 7.00 0.142 0.014 23.0 0.138 0.141 1.02-.16 .08 .16 .20 .08 .23 23.000 2 2 2 2 0.0 87683.050 136.61 7.49 0.173 -0.097 23.5 0.144 0.088 0.62-.00 .07 .09 .08 .17 .09 24.000 22 11 12 22 0.0 100955.08 160.13 7.05 0.250 -0.021 41.1 0.263 0.130 0.65-.18-.01 .10 .60 .55 .41 25.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4877 956 1162 4793 39.0 3207.836 19.68 4.60 0.166 0.000 1.7 0.155 0.157 0.84 .06-.01-.01 1.1 .80 .25 1.000 Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 573 128 245 520 59.0 4194.982 28.38 4.83 0.108 0.000 1.5 0.119 0.161 0.92-.02-.04-.02 1.3 .77 .36 1.000 Coverage Statistics Integration of 2 / 4 ...1.1(1): component 1 in sample 1 (component 1 in cu_UDel2_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.790 133 134 99.25 4.55 0.169 105 78.36 0.169 63.58 16.2 to 1.422 264 265 99.62 4.50 0.166 215 81.13 0.156 20.90 16.1 to 1.242 369 377 97.88 4.24 0.166 299 79.31 0.165 8.29 34.1 to 1.129 500 508 98.43 4.41 0.167 424 83.46 0.171 8.74 37.8 to 1.048 610 621 98.23 4.59 0.165 528 85.02 0.142 9.63 34.6 to 0.986 735 746 98.53 4.65 0.165 647 86.73 0.156 5.56 47.7 to 0.937 842 853 98.71 4.61 0.165 747 87.57 0.179 5.45 58.4 to 0.896 955 973 98.15 4.50 0.165 841 86.43 0.203 3.21 59.8 to 0.862 1072 1093 98.08 4.37 0.166 915 83.71 0.238 4.20 54.4 to 0.832 1162 1199 96.91 4.20 0.166 956 79.73 0.215 3.33 55.6 Local LS refinement averages ============== 01/26/11 13:00:48 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: 68 Averaged orientation ('UB') matrix: 0.0282226 0.0069136 0.0464066 0.0584729 -0.1883248 0.0014426 0.1747968 0.0618813 -0.0007944 Weighted average cell constants: A B C Alpha Beta Gamma Vol 5.4248 5.0415 21.7696 90.000 98.347 90.000 589.07 0.0004 0.0003 0.0016 0.000 0.002 0.000 0.12 Std deviations of the 68 input local LS results: 0.0173 0.0041 0.0260 0.000 0.118 0.000 1.93 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 10.7771 0.8379 8.204 133.867 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 -1.3031 -1.5074 -0.0252 -0.2378 0.0013 -0.3614 Unconstrained global unit cell refinement ============== 01/26/11 13:00:48 Performing final unit cell least squares on file C:\Frames\guest\UDel2\work\cu_UDel2_01._ma Input file contains 1976 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 One reflection will be stored in memory per 1 reflection(s) 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 (1976 input reflections)... Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multipier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.0000 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) 1976 0 1976 10.7696 0.8377 8.210 133.925 Orientation ('UB') matrix: 0.0282933 0.0071544 0.0463960 0.0583314 -0.1883806 0.0014892 0.1746954 0.0617721 -0.0008050 A B C Alpha Beta Gamma Vol 5.42436 5.04086 21.77101 90.0093 98.3676 90.0067 588.96 0.00007 0.00007 0.00032 0.0010 0.0009 0.0009 0.01 Corrected for goodness of fit: 0.00030 0.00029 0.00133 0.0043 0.0039 0.0039 0.05 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -90.781 98.944 108.366 Goniometer zeros (deg): 0.0000* 0.2207 0.0000* 0.0233 (*=never refined) Crystal translations (pixels): -0.3117 -0.5113 0.5483 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.3250 -1.5033 -0.0247 -0.2372 -0.0498 -0.2809 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 1.17055e+005 1.02460e+005 4.18 3 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 1976 1976 1939 Average input ESD (pix, pix, deg): 0.30503 0.25873 0.10217 Goodness of fit: 3.01103 4.97873 4.28270 Highest-magnitude correlations: 1 -0.68154 EuPhi1 / Gamma1 2 0.63785 EuChi1 / Beta1 3 0.62538 Z-Translation1 / Y-Center1 4 0.52077 Chi Zero1 / A1 5 0.51272 Yaw1 / X-Center1 6 0.46138 EuOmega1 / Alpha1 New orientation is in C:\Frames\guest\UDel2\work\cu_UDel2_0u.p4p Constrained global unit cell refinement ============= 01/26/11 13:00:49 Performing final unit cell least squares on file C:\Frames\guest\UDel2\work\cu_UDel2_01._ma Input file contains 1976 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 One reflection will be stored in memory per 1 reflection(s) 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 (1976 input reflections)... Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multipier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.0000 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) 1976 0 1976 10.7696 0.8378 8.210 133.906 Orientation ('UB') matrix: 0.0282942 0.0071364 0.0463959 0.0583427 -0.1883839 0.0014931 0.1746888 0.0617607 -0.0008067 A B C Alpha Beta Gamma Vol 5.42443 5.04088 21.77101 90.0000 98.3677 90.0000 588.97 0.00007 0.00007 0.00032 0.0000 0.0009 0.0000 0.01 Corrected for goodness of fit: 0.00029 0.00029 0.00133 0.0000 0.0039 0.0000 0.05 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -90.786 98.943 108.370 Goniometer zeros (deg): 0.0000* 0.2208 0.0000* 0.0244 (*=never refined) Crystal translations (pixels): -0.3094 -0.5118 0.5560 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.3197 -1.5108 -0.0246 -0.2378 -0.0495 -0.2806 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 1.02771e+005 1.02610e+005 4.18 1 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 1976 1976 1939 Average input ESD (pix, pix, deg): 0.30503 0.25873 0.10217 Goodness of fit: 3.02295 4.98295 4.27818 Highest-magnitude correlations: 1 0.64686 EuChi1 / Beta1 2 0.62271 Z-Translation1 / Y-Center1 3 0.51581 Yaw1 / X-Center1 4 0.47430 Chi Zero1 / A1 New orientation is in C:\Frames\guest\UDel2\work\cu_UDel2_0m.p4p End global unit cell refinement ======================== 01/26/11 13:00:50