FILEID collect Tue Oct 17 1 4.00 07/09/07 12:51:36 2007NCS0623 SITEID Southampton TITLE /home/diska/2007NCS0623 CHEM C11 H15 N2 O1 CELL 11.9613 6.6856 13.4450 90.0000 106.2630 90.0000 1032.154 CELLSD 0.0005 0.0002 0.0004 0.0000 0.0021 0.0000 0.062 ORT1 -4.8341835e-02 2.0740149e-02 4.9168577e-02 ORT2 -6.5100706e-02 -7.8083208e-02 -4.7082871e-02 ORT3 3.2368492e-02 -1.2606877e-01 3.7250659e-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 Block DNSMET ? CCOLOR Colourless CSIZE 0.16 x 0.14 x 0.1 ADPAR 304.9099 285.6592 3.5000 512 ADCOR -0.5531 0.2497 0.0000 -0.0260 -0.4325 0.0075 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 108.02 57.13 1980.64 22.05 0.237159 0.287013 0.753249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.88 77.37 525.00 14.36 0.118877 0.205459 0.684945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 328.99 4.25 168.50 5.22 -0.337451 0.192296 0.719845 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.54 52.68 10457 50.05 -0.472664 0.129883 0.555205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.66 41.92 657.90 12.37 -0.621797 0.153313 0.512415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.87 29.07 539.31 12.85 -0.821934 0.208826 0.432695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.56 106.83 9722.00 64.89 0.167056 0.184904 0.622175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.10 112.40 301.40 8.29 0.251547 0.215841 0.626231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.78 115.89 35817 113 -0.355930 0.064061 0.433881 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.05 166.34 7029.45 47.50 -0.384829 0.024909 0.269550 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.47 109.30 545.00 11.63 -0.505378 0.077095 0.391185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.22 156.64 578.50 12.87 -0.476786 0.039408 0.263070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.29 96.51 2080.33 23.89 -0.596372 0.100059 0.385512 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.60 149.05 1129.20 17.52 -0.625618 0.071294 0.221849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.58 161.00 670.00 12.28 -0.531762 0.045296 0.226664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.67 100.01 512.80 10.52 -0.651424 0.108031 0.349599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.51 146.72 2793.17 31.30 -0.875169 0.164636 0.106243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.35 135.20 228.00 6.59 -0.789937 0.130045 0.182663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.59 221.82 616.74 15.17 0.635572 0.337014 0.412859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.61 182.37 1934.80 25.81 0.422347 0.221836 0.472963 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.63 175.75 1013.87 15.17 0.340512 0.181784 0.472243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.64 203.59 4965.76 36.24 0.159531 0.073962 0.334886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.60 225.56 538568 544 -0.167224 -0.005270 0.152851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 314.14 179.64 13741 75.68 -0.140089 0.023274 0.316229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.23 213.35 2441.94 26.93 -0.412188 0.006606 0.106010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.63 209.38 292.00 6.55 -0.556477 0.034138 0.063564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.97 203.85 1719.09 17.19 -0.703703 0.080477 0.021091 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.65 283.45 5156.93 48.93 0.696004 0.336210 0.253808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.18 315.69 2219.81 20.37 0.613785 0.250025 0.122384 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.83 289.92 22903 82.53 0.469826 0.163486 0.149989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.42 265.96 11792 57.94 0.318623 0.096207 0.177322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.46 313.44 137.30 3.13 0.383336 0.112134 0.038996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.69 302.32 38627 126 0.194214 0.041716 0.008534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.22 258.06 13603 64.77 0.225108 0.062203 0.172823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.33 328.05 15375 81.50 -0.325463 0.014456 -0.250340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.18 267.69 9036.10 50.80 -0.343170 -0.005350 -0.053106 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.06 328.90 1829.80 20.85 -0.176029 0.001662 -0.207744 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.05 320.63 10306 59.71 -0.419546 0.027090 -0.253787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.73 327.80 9605.50 56.40 -0.471870 0.044232 -0.291490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.27 265.64 757.00 11.95 -0.490140 0.020212 -0.096071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.39 263.47 190.50 4.98 -0.634133 0.062721 -0.138269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.54 334.35 3073.58 25.62 0.673448 0.291682 0.090070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.80 395.38 320.40 8.77 0.719860 0.328490 -0.069593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 7.70 417.95 6124.19 36.41 0.773721 0.380086 -0.101595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.44 335.71 19023 84.78 0.438965 0.138317 -0.014135 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.87 399.32 699.00 13.26 0.460628 0.167329 -0.210053 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.31 371.41 2367.00 18.50 0.311389 0.094146 -0.183058 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.37 362.39 1003.50 12.67 0.218072 0.062125 -0.188564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.08 398.86 31679 121 -0.058803 0.050909 -0.398764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.12 392.52 5591.00 39.99 -0.303567 0.062824 -0.445893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.29 395.62 2560.89 26.46 -0.448532 0.097365 -0.487590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 13.76 497.65 191.00 4.84 0.784175 0.429943 -0.297376 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.58 468.96 5876.62 44.88 0.470752 0.223520 -0.406561 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.41 492.25 2283.39 23.40 0.527192 0.269737 -0.438919 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.77 431.40 1332.25 16.48 0.601997 0.259836 -0.237270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.75 456.30 4553.07 36.63 0.384793 0.179882 -0.410852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.15 425.53 431.00 10.18 0.232256 0.109273 -0.383212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.16 416.49 240.50 6.06 0.287029 0.115346 -0.335159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.80 497.90 18850 92.57 0.108111 0.168633 -0.622109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.49 416.28 569.00 9.54 0.140122 0.083548 -0.388366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.62 417.37 229.00 5.57 0.200915 0.095418 -0.370185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.34 488.54 170591 308 0.010468 0.151196 -0.627818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.01 492.23 7367.60 47.73 -0.379941 0.195753 -0.716079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.63 566.18 701.10 14.83 0.707923 0.437404 -0.496626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.03 507.48 563.90 13.61 0.764462 0.422059 -0.333912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.60 517.98 6662.00 47.74 0.583685 0.321606 -0.470560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.73 546.92 691.70 14.30 0.637610 0.378424 -0.502793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.92 508.53 633.89 12.23 0.199645 0.192878 -0.617647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.68 506.34 1834.80 21.86 -0.437211 0.228435 -0.752185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.29 524.13 845.80 10.37 -0.491925 0.267243 -0.790848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.97 1.09 4367.82 41.47 0.380217 -0.192470 0.710488 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.99 71.51 147.00 4.54 0.137089 -0.137169 0.631429 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.69 83.77 3102.50 27.26 0.449653 -0.096703 0.485243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.35 43.09 951.91 17.07 0.806026 -0.192664 0.410243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.28 12.57 835.89 15.74 0.856264 -0.233163 0.447461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.55 43.58 455.21 8.21 0.804403 -0.191781 0.410065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 11.15 109.35 3034.86 28.67 -0.488210 -0.364030 0.671253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.92 103.22 1492.90 16.90 -0.411415 -0.319696 0.675858 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.91 112.16 1186.25 18.63 -0.198772 -0.191503 0.615528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.39 90.15 159324 298 -0.009773 -0.150294 0.626257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.77 102.13 20377 99.24 -0.107621 -0.167597 0.620305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.98 163.04 30453 100 0.059567 -0.050082 0.396235 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.47 119.64 6750.22 44.12 0.304197 -0.061840 0.442791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.85 148.87 10236 60.85 0.471867 -0.043696 0.288997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.86 167.73 11258 60.37 0.420156 -0.026728 0.251288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.83 196.59 7458.00 48.45 -0.582901 -0.320743 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176.22 235.50 6.59 0.634730 -0.062639 0.135560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.40 249.68 200.50 5.16 0.556854 -0.034407 -0.067086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.70 218.62 1576.81 16.74 0.704449 -0.080826 -0.024607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.88 277.90 1305.00 19.25 -0.600905 -0.258807 0.236022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 35.94 277.81 235.90 6.89 -0.637519 -0.288416 0.249393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.71 327.72 18563 81.32 -0.438601 -0.138113 0.012303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.55 271.15 932.91 14.58 -0.460598 -0.167041 0.208459 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.88 307.81 43680 140 -0.193666 -0.041574 -0.010778 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.68 264.30 2546.50 27.80 -0.311166 -0.093691 0.180422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.84 314.30 575681 554 0.167508 0.004997 -0.155381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.19 277.12 2935.00 33.60 0.411771 -0.006692 -0.107970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.14 329.43 8515.00 52.54 0.384758 -0.025399 -0.272080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.34 302.72 704.00 13.41 0.532601 -0.046042 -0.229837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.51 318.70 219.00 5.09 0.478151 -0.039978 -0.264546 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.81 292.18 1621.00 23.23 0.626206 -0.072050 -0.225195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.11 331.74 609.00 12.08 0.652247 -0.108695 -0.350971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 22.38 410.62 4720.94 38.98 -0.749164 -0.356584 -0.096179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.14 394.07 3718.00 31.23 -0.673424 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