The ROGUES file contains all rejected reflections (flag "*", "@" for I+- rejects, "#" for Emax rejects) TotFrc = total fraction, fulls (f) or partials (p) Flag I+ or I- for Bijvoet classes DelI/sd = (Ihl - Mn(I)others)/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] h k l h k l Batch I sigI E TotFrc Flag Scale LP DelI/sd d(A) Xdet Ydet Phi (measured) (unique) -5 1 21 -5 1 21 104 89265 3948 5.19 1.00p #I+ 1.182 0.212 0.0 3.39 2267.9 2245.7 103.4 5 -1 -21 -5 1 21 127 87144 3807 5.13 1.00p #I- 1.244 0.214 0.0 3.39 807.6 827.9 126.3 5 1 -21 -5 1 21 126 87094 3680 5.12 1.00p #I+ 1.246 0.201 0.0 3.39 857.2 780.4 125.8 -5 -1 21 -5 1 21 102 88031 3891 5.15 0.98p #I- 1.172 0.199 0.0 3.39 2218.5 2293.4 101.4 Weighted mean 0 -5 3 20 -5 3 20 105 70210 3063 4.60 1.01f #I+ 1.179 0.217 0.0 3.54 2287.3 2159.9 104.4 5 -3 -20 -5 3 20 125 77329 3100 4.83 1.04p #I- 1.238 0.218 0.0 3.54 788.7 913.4 124.9 5 3 -20 -5 3 20 123 78054 3019 4.85 0.94p #I+ 1.243 0.179 0.0 3.54 935.4 771.5 123.0 -5 -3 20 -5 3 20 98 78459 3415 4.86 0.99p #I- 1.148 0.177 0.0 3.54 2140.4 2302.4 97.7 Weighted mean 0 -5 14 22 -5 14 22 111 153 193 0.38 0.99p I+ 1.286 0.307 0.7 2.96 2633.2 1978.0 110.7 5 -14 -22 -5 14 22 132 108 223 0.32 1.02p I- 1.298 0.309 -7.8 2.96 441.2 1094.2 131.2 5 14 -22 -5 14 22 129 -4 102 0.00 0.98p I+ 1.291 0.118 -0.7 2.96 1159.4 421.0 128.8 -5 -14 22 -5 14 22 75 2046 113 1.39 0.97p @I- 1.125 0.114 14.3 2.96 1915.7 2656.9 74.4 Weighted mean 42 I+ : 31 I- : 108 -4 1 21 -4 1 21 110 119174 5069 5.99 0.99p #I+ 1.236 0.208 0.0 3.42 2253.2 2250.1 109.4 4 -1 -21 -4 1 21 133 116022 4129 5.91 0.97p #I- 1.251 0.210 0.0 3.42 822.9 822.8 132.3 4 1 -21 -4 1 21 133 115914 4114 5.91 0.96p #I+ 1.251 0.196 0.0 3.42 874.0 775.4 132.3 -4 -1 21 -4 1 21 108 115607 5097 5.90 0.99p #I- 1.221 0.194 0.0 3.42 2201.9 2298.2 107.7 Weighted mean 0 -4 3 22 -4 3 22 112 80108 3278 5.92 0.97p #I+ 1.253 0.231 0.0 3.25 2337.2 2241.9 111.2 4 -3 -22 -4 3 22 134 79891 2712 5.91 0.93p #I- 1.278 0.233 0.0 3.25 738.7 831.3 134.0 4 3 -22 -4 3 22 135 80114 2827 5.92 0.97p #I+ 1.280 0.192 0.0 3.25 893.7 688.3 134.4 -4 -3 22 -4 3 22 107 76297 3344 5.78 1.02p #I- 1.221 0.189 0.0 3.25 2182.1 2386.0 106.3 Weighted mean 0 -4 5 22 -4 5 22 113 48729 1776 4.62 1.00p #I+ 1.254 0.245 0.0 3.22 2388.6 2194.6 112.2 4 -5 -22 -4 5 22 135 49428 1741 4.65 0.93p #I- 1.282 0.247 0.0 3.22 686.9 878.5 134.1 4 5 -22 -4 5 22 135 49955 1736 4.68 1.02p #I+ 1.285 0.177 0.0 3.22 945.8 639.8 134.8 -4 -5 22 -4 5 22 104 49824 2024 4.67 1.00p #I- 1.200 0.175 0.0 3.22 2129.8 2434.1 103.9 Weighted mean 0 -4 24 8 -4 24 8 109 688 289 0.40 1.03p I+ 1.207 0.251 0.6 3.68 2421.6 1236.4 108.1 4 -24 -8 -4 24 8 125 39690 1272 3.00 1.00p @I- 1.230 0.253 30.6 3.68 651.6 1837.2 124.2 4 24 -8 -4 24 8 5 434 258 0.31 1.00p I+ 1.108 0.123 -0.5 3.68 1127.9 699.7 4.1 4 24 -8 -4 24 8 151 549 255 0.35 1.02p I+ 1.228 0.125 0.0 3.68 1957.7 704.2 150.9 -4 -24 8 -4 24 8 185 483 266 0.33 1.00p I- 1.069 0.126 -30.2 3.68 1119.4 2371.4 184.5 Weighted mean 531 I+ : 548 I- : 483 -3 1 22 -3 1 22 116 92027 3262 6.35 1.00p #I+ 1.243 0.216 0.0 3.27 2279.9 2294.3 115.7 3 -1 -22 -3 1 22 141 90822 3616 6.31 0.96p #I- 1.295 0.218 0.0 3.27 796.2 779.4 140.0 3 1 -22 -3 1 22 141 94445 4041 6.43 1.00p #I+ 1.296 0.203 0.0 3.27 848.4 731.8 140.5 -3 -1 22 -3 1 22 115 85117 3252 6.10 1.00p #I- 1.243 0.202 0.0 3.27 2227.7 2342.1 114.5 Weighted mean 0 -3 1 23 -3 1 23 116 57578 2043 5.02 1.00p #I+ 1.258 0.226 0.0 3.12 2314.0 2334.1 115.9 3 -1 -23 -3 1 23 142 58450 2594 5.06 1.00p #I- 1.313 0.228 0.0 3.12 761.9 739.8 141.4 3 1 -23 -3 1 23 142 57838 2315 5.03 1.00p #I+ 1.313 0.214 0.0 3.12 814.6 692.1 142.0 -3 -1 23 -3 1 23 115 57905 2085 5.04 0.98p #I- 1.257 0.212 0.0 3.12 2261.4 2382.2 114.8 Weighted mean 0 -3 3 22 -3 3 22 117 80254 2929 5.93 0.99p #I+ 1.248 0.230 0.0 3.25 2332.3 2246.5 116.7 3 -3 -22 -3 3 22 140 77575 3617 5.83 1.00p #I- 1.296 0.232 0.0 3.25 743.9 826.7 139.6 3 3 -22 -3 3 22 142 83454 3600 6.04 1.00p #I+ 1.298 0.190 0.0 3.25 901.1 683.9 141.3 -3 -3 22 -3 3 22 114 84139 2806 6.07 1.04p #I- 1.248 0.187 0.0 3.25 2175.4 2390.6 113.0 Weighted mean 0 -3 4 23 -3 4 23 118 26094 954 4.98 0.99p #I+ 1.266 0.247 0.0 3.10 2393.1 2262.3 117.2 3 -4 -23 -3 4 23 141 25282 1139 4.90 1.00p #I- 1.316 0.249 0.0 3.10 682.8 811.0 140.7 3 4 -23 -3 4 23 144 25871 1164 4.96 1.00p #I+ 1.317 0.193 0.0 3.10 894.5 619.8 143.4 -3 -4 23 -3 4 23 113 27031 965 5.07 1.01p #I- 1.266 0.190 0.0 3.10 2181.6 2455.5 112.5 Weighted mean 0 -2 1 22 -2 1 22 122 72263 3405 5.63 1.00p #I+ 1.269 0.217 0.0 3.25 2283.3 2299.8 121.6 2 -1 -22 -2 1 22 147 72366 2971 5.63 1.02p #I- 1.295 0.219 0.0 3.25 793.1 773.8 146.0 2 1 -22 -2 1 22 148 75798 2997 5.76 0.97p #I+ 1.289 0.205 0.0 3.25 845.6 726.1 147.0 -2 -1 22 -2 1 22 121 75606 3407 5.75 0.95p #I- 1.269 0.203 0.0 3.25 2231.0 2347.6 120.8 Weighted mean 0 -2 1 23 -2 1 23 122 33558 1435 5.65 1.05f #I+ 1.285 0.228 0.0 3.11 2318.4 2339.8 121.5 2 -1 -23 -2 1 23 148 36001 1517 5.85 0.97p #I- 1.306 0.229 0.0 3.11 757.9 734.0 147.2 2 1 -23 -2 1 23 149 36089 1527 5.85 1.01p #I+ 1.301 0.215 0.0 3.11 810.8 686.2 148.2 -2 -1 23 -2 1 23 121 35806 1672 5.83 0.96p #I- 1.284 0.213 0.0 3.11 2265.7 2387.7 120.8 Weighted mean 0 -2 3 23 -2 3 23 123 28007 1176 5.16 1.01p #I+ 1.287 0.241 0.0 3.09 2371.1 2291.9 122.1 2 -3 -23 -2 3 23 147 27543 1253 5.11 1.00p #I- 1.311 0.243 0.0 3.09 705.2 781.6 146.4 2 3 -23 -2 3 23 150 26810 1227 5.05 1.00p #I+ 1.294 0.201 0.0 3.09 863.8 638.1 149.5 -2 -3 23 -2 3 23 120 28058 1021 5.16 1.00p #I- 1.282 0.199 0.0 3.09 2212.4 2436.3 119.8 Weighted mean 0 -2 4 23 -2 4 23 123 28762 1336 5.23 1.00p #I+ 1.288 0.248 0.0 3.08 2397.4 2268.1 122.3 2 -4 -23 -2 4 23 147 28644 1214 5.22 1.02p #I- 1.315 0.250 0.0 3.08 678.8 805.3 146.0 2 4 -23 -2 4 23 151 30259 1282 5.36 0.99p #I+ 1.292 0.194 0.0 3.08 890.6 613.8 150.2 -2 -4 23 -2 4 23 120 30274 1052 5.36 1.02p #I- 1.279 0.191 0.0 3.08 2185.4 2460.8 119.2 Weighted mean 0 -1 3 23 -1 3 23 128 30775 1388 5.41 0.98p #I+ 1.278 0.244 0.0 3.06 2383.0 2297.7 127.3 1 -3 -23 -1 3 23 152 30127 1365 5.35 1.00p #I- 1.285 0.246 0.0 3.06 693.3 775.7 151.7 1 3 -23 -1 3 23 156 30178 1258 5.35 0.98p #I+ 1.272 0.204 0.0 3.06 851.2 631.8 155.9 -1 -3 23 -1 3 23 127 30258 1274 5.36 1.00p #I- 1.280 0.202 0.0 3.06 2225.2 2442.4 126.2 Weighted mean 0 0 3 3 0 3 3 139 23787 635 1.26 1.32f I+ 1.128 0.050 0.0 19.06 1710.4 1571.3 138.6 0 -3 -3 0 3 3 142 23025 723 1.24 1.35f I- 1.131 0.050 26.3 19.06 1365.7 1500.5 141.6 0 -3 3 0 3 3 168 230 478 0.12 0.98p @I- 1.066 0.010 -34.4 19.06 1571.0 1708.4 167.7 Weighted mean 23455 I+ : 23787 I- : 23025 5 5 5 5 5 5 11 116 47 0.11 1.44f I+ 1.029 0.152 -0.5 6.36 1013.6 1615.9 10.5 5 5 5 5 5 5 182 147 45 0.13 1.62f I+ 1.035 0.152 0.5 6.36 2060.9 1620.9 181.5 -5 -5 -5 5 5 5 2 92 44 0.10 1.35f I- 1.054 0.152 0.0 6.36 2061.3 1456.6 1.5 -5 5 -5 5 5 5 29 1220 70 0.37 1.03p *I+ 0.974 0.125 14.1 6.36 1965.4 1224.4 28.1 5 -5 5 5 5 5 40 91 70 0.10 1.00p I- 0.975 0.125 0.0 6.36 1109.7 1848.3 39.1 Weighted mean 115 I+ : 133 I- : 92 10 10 16 10 10 16 169 264 121 1.18 1.11f I+ 1.269 0.348 1.8 2.67 2796.7 1938.8 168.7 10 10 16 10 10 16 11 121 244 0.80 1.01p I+ 1.094 0.351 0.0 2.67 273.0 1926.3 10.9 -10 -10 -16 10 10 16 191 3491 281 4.31 0.98p #I- 1.098 0.350 0.0 2.67 277.7 1134.2 190.8 -10 10 -16 10 10 16 9 -208 196 0.00 1.00p I+ 1.128 0.284 -2.0 2.67 2518.3 656.3 8.1 10 -10 16 10 10 16 37 324 204 1.31 1.00p I- 0.965 0.287 0.8 2.67 553.6 2419.6 36.4 10 -10 16 10 10 16 188 77 219 0.64 1.00p I- 1.120 0.282 -0.8 2.67 2512.1 2428.6 187.9 Weighted mean 154 I+ : 132 I- : 209