FILEID collect Tue Oct 17 1 4.00 04/27/09 17:01:09 2009src0462 SITEID Southampton TITLE /diska/2009src0462 CHEM C15H11N3O2 CELL 4.9556 15.8959 15.8659 90.0000 92.2566 90.0000 1248.847 CELLSD 0.0001 0.0004 0.0004 0.0000 0.0016 0.0000 0.051 ORT1 -7.7851660e-02 1.8477705e-02 -5.6172038e-02 ORT2 1.1311336e-02 6.0026164e-02 1.8785881e-02 ORT3 1.8604653e-01 4.0825426e-03 -2.1975086e-02 SOURCE MO 0.71073 0.70930 0.71359 2.00000 0.00 0.00 LIMITS -45.00 60.00 -210.00 210.00 -360.00 360.00 -100.00 100.00 -360.00 360.00 MORPH Needle DNSMET ? CCOLOR Colourless CSIZE 0.67 x 0.07 x 0.04 ADPAR 304.9465 284.8106 3.0000 512 ADCOR -0.5494 0.3402 0.0000 -0.0666 -0.4194 0.0467 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 56.50 54.58 540.60 12.75 0.344391 -0.338217 0.770547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.06 49.76 817.18 10.65 0.346230 -0.329142 0.779247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.43 41.89 346.00 4.25 0.187364 0.084017 0.716334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.35 52.15 358.47 7.53 0.201393 -0.012850 0.718024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.61 49.74 156.90 3.92 0.199824 0.002570 0.719749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 197.36 55.46 225.71 6.47 0.203593 -0.033444 0.715360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.09 52.38 327.90 4.23 0.200578 -0.011315 0.717116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.69 60.94 75.12 3.49 0.119793 0.395797 0.564475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 529.72 25.23 207.09 6.43 0.196998 0.769268 0.470191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.95 146.29 1964.82 21.92 0.351723 -0.542413 0.590653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.96 146.90 1169.93 16.31 0.263092 -0.419641 0.568163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.19 166.49 945.00 13.35 0.302336 -0.513321 0.534516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.09 160.21 1132.30 15.19 0.180386 -0.305544 0.506606 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.24 148.97 19939 100 0.106258 -0.099794 0.485476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.39 108.95 936.82 14.82 0.071342 0.432375 0.420657 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.50 114.99 256.00 8.47 0.064301 0.352743 0.435298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.44 143.73 225.00 7.77 0.071759 0.616807 0.238874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.71 103.76 1548.93 21.27 0.172771 0.859027 0.227221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.63 125.07 909.89 13.67 0.141611 0.808192 0.198369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.45 235.55 1006.36 22.37 0.336919 -0.652979 0.376956 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.37 245.47 1331.19 18.71 0.158607 -0.419251 0.275941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.01 229.23 3162.50 27.69 0.054598 -0.159568 0.246929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.68 239.41 1074.00 17.89 0.085858 -0.261877 0.245602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.47 247.56 292.92 7.79 0.055213 -0.192423 0.195238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.89 199.35 1146.00 18.46 0.003014 0.242492 0.212223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.09 197.27 1210.50 20.80 0.004763 0.323150 0.189735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.45 250.01 2052.00 22.84 0.000787 0.398322 -0.015118 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.58 243.71 825.00 12.11 0.023835 0.517925 -0.036658 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.70 248.19 525.20 12.17 0.011086 0.458498 -0.030236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.10 217.12 116.50 4.86 0.079982 0.701357 -0.021729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.14 313.46 807.00 17.35 0.246728 -0.609313 0.125160 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.18 294.74 211.00 7.39 0.221563 -0.564304 0.166942 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.82 309.63 218.40 7.56 0.261506 -0.626795 0.144391 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.38 318.71 736.00 15.60 0.197557 -0.540663 0.080263 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.40 311.39 2203.40 23.07 0.011479 0.360527 -0.208937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.18 312.29 2605.85 28.71 0.031808 0.457725 -0.241070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.92 313.32 1173.00 16.26 0.020597 0.404820 -0.228667 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.22 303.61 173.50 5.52 0.060797 0.574593 -0.248065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 574.68 287.94 208.00 5.59 0.100102 0.697953 -0.237239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.17 364.44 512.00 11.45 0.106546 -0.353568 -0.146229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.32 354.81 18029 87.54 0.038228 -0.125949 -0.198986 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.98 383.44 3481.75 35.63 0.046988 0.244508 -0.406230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.41 355.02 187.00 6.64 0.092754 0.556988 -0.398283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.49 436.04 806.50 16.08 0.215578 -0.513547 -0.297270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 277.57 421.38 772.50 10.89 0.099822 -0.202167 -0.384285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.69 454.16 339.59 9.56 0.122037 0.231640 -0.602054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.73 426.82 185.00 6.39 0.183387 0.597963 -0.595723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.87 544.36 379.50 9.83 0.404293 -0.688273 -0.467388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.75 512.02 546.42 11.39 0.292210 -0.532045 -0.486123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.60 517.81 228.00 5.86 0.336626 -0.613189 -0.455305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.41 508.52 88.00 2.96 0.292249 -0.540310 -0.473594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 35.28 65.85 390.74 9.07 0.391851 0.360582 0.753115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.30 70.52 605.00 10.08 -0.748051 0.154006 0.374436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.89 142.60 918.50 11.73 0.509201 0.331178 0.594683 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.07 134.60 647.50 15.49 0.275971 0.197310 0.571194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.36 161.50 277.00 6.96 0.090634 0.089671 0.445035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.86 158.50 338.30 9.26 0.077844 0.088766 0.450427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.59 157.27 299.00 9.39 -0.329161 0.028702 0.316825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.61 164.27 264.28 8.29 -0.411238 0.027691 0.262913 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.32 147.07 1610.71 21.72 -0.630244 0.073300 0.222840 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 598.38 132.23 149.11 5.95 -0.852574 0.158082 0.155074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.15 214.72 501.00 8.39 0.477115 0.220982 0.389442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.12 219.80 1165.50 17.50 0.256236 0.097369 0.308938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.74 243.91 276.00 6.63 0.124629 0.035942 0.185316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.41 223.36 691.72 15.30 -0.205297 -0.006402 0.144140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.39 217.38 925.71 17.43 -0.389267 0.002868 0.098070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.51 230.59 591.00 13.07 -0.565944 0.035548 -0.011592 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.87 226.60 110.00 4.13 -0.511816 0.022093 0.021754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 119.37 279.34 803.50 16.72 0.479020 0.173072 0.185545 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.57 282.04 15973 81.47 0.127204 0.025005 0.053267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.70 281.75 1181.10 19.86 -0.383541 0.003593 -0.117265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.03 293.45 1371.92 18.53 -0.486288 0.029343 -0.188902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.35 296.64 280.80 9.64 -0.539810 0.045833 -0.215688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.32 288.91 128.50 5.67 -0.774607 0.137715 -0.263464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.98 292.25 119.50 5.11 -0.651156 0.082693 -0.235965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.62 347.54 1948.27 22.73 0.432582 0.136120 -0.058574 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.77 349.97 1121.90 21.12 0.507253 0.175463 -0.035323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.32 350.12 414.87 9.74 0.581552 0.221022 -0.003243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.19 413.79 2458.00 28.96 0.039638 0.070230 -0.416516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.59 355.42 7558.60 57.31 -0.211421 0.020642 -0.309009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.90 335.93 226.50 5.90 -0.181506 0.006214 -0.235963 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.67 426.96 3082.60 30.58 0.461300 0.185166 -0.295475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.29 431.64 477.50 11.16 0.540132 0.225772 -0.271684 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.39 433.91 258.50 8.46 0.618129 0.271146 -0.238069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.66 420.36 3849.00 31.44 0.388331 0.151244 -0.308055 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.96 413.45 370.00 2.75 0.045588 0.070398 -0.413620 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.36 496.61 514.53 15.06 0.138199 0.171041 -0.611317 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.24 448.93 146.00 5.14 0.108827 0.112577 -0.496212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.60 415.99 208.50 5.37 0.154350 0.086257 -0.385047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.55 539.64 893.50 13.14 0.749335 0.438575 -0.416276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.12 511.54 325.00 8.32 0.744043 0.410508 -0.359041 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 15.41 498.34 58.50 2.58 0.782448 0.429020 -0.302048 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.42 499.68 255.00 8.26 0.512760 0.271302 -0.466456 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.96 514.37 547.56 8.12 -0.342665 0.217963 -0.759614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.14 522.90 342.50 7.11 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0.000 268.75 164.66 117.53 4.02 -0.054292 -0.028643 0.398594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.43 149.10 595.00 14.56 -0.097521 -0.716009 0.176850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.98 166.24 559.50 13.96 -0.057048 -0.599928 0.178462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.33 121.98 289.00 8.44 -0.150121 -0.825595 0.197462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.50 218.67 988.50 19.71 -0.210197 0.466628 0.374545 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.73 221.52 164.00 5.24 -0.103839 0.274381 0.308873 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.73 243.66 22471 103 -0.039980 0.138227 0.190688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.39 191.86 746.00 16.25 -0.100397 0.204814 0.383715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.87 230.71 247.00 6.22 0.005437 -0.138633 0.142043 0.000 0.000 0.000 0.000 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