FILEID collect Tue Oct 17 1 4.00 10/21/08 22:30:52 2008lsh080 SITEID Southampton TITLE /diska/2008lsh080 CHEM C11 H13 N1 O3 CELL 8.4447 19.2810 7.3108 90.0000 117.0514 90.0000 1060.134 CELLSD 0.0003 0.0012 0.0005 0.0000 0.0036 0.0000 0.110 ORT1 -1.5629085e-02 5.0469405e-02 -3.4351308e-02 ORT2 -1.2415411e-02 -1.0500581e-02 -1.3972374e-01 ORT3 -1.3146804e-01 -5.0082316e-03 -5.3214541e-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 CutShard DNSMET ? CCOLOR Colourless CSIZE 0.7 x 0.26 x 0.06 ADPAR 313.8311 296.1913 3.0000 512 ADCOR -0.3616 -1.3125 0.0000 0.0432 -0.6312 -0.2294 BRAVAIS Monoclinic(b-unique) C REF1K 0 0 0 0.000 0.000 0.000 0.000 1.71 1.78 290.09 9.00 0.496515 -0.416124 0.894568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.32 101.64 2242.55 18.98 0.225475 -0.193214 0.681339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.62 160.50 614.50 14.58 0.282115 -0.449543 0.572391 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.72 107.17 128.25 3.98 0.224653 -0.209424 0.670369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.29 146.48 147.00 6.68 0.162786 -0.192817 0.560506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.41 165.55 359.70 10.19 0.059618 0.565184 0.256163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.80 138.74 614.50 9.68 0.156396 0.832296 0.214933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.92 228.17 151.86 5.43 0.289635 -0.575426 0.407030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.69 223.13 1458.00 18.91 0.167278 -0.384295 0.373218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.01 198.86 1560.21 24.55 0.219302 -0.428353 0.459369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.02 209.64 9318.50 58.55 0.060874 -0.103045 0.338863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.53 213.49 154.00 3.81 0.062234 -0.118218 0.330335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.39 228.78 6654.00 44.13 -0.000804 0.165296 0.188509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.98 200.17 1943.30 27.77 0.019594 0.430713 0.195585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.83 246.03 412.60 10.57 0.033606 0.558985 -0.005141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 574.88 227.28 128.20 4.40 0.129065 0.813415 -0.037697 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.57 307.38 4926.61 42.55 0.137417 -0.429053 0.105358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 100.64 324.29 326.93 11.07 0.246065 -0.609469 0.117492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.35 289.68 8164.63 63.67 0.028857 -0.140139 0.069295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.61 270.89 1008.05 19.44 0.072588 -0.256499 0.174063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.32 283.24 1295.85 20.63 -0.010888 0.277344 -0.041958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.40 320.77 1738.25 26.75 0.017865 0.405020 -0.211550 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.51 302.80 1974.55 28.14 0.039280 0.530841 -0.187008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.48 294.79 444.25 11.15 0.136416 0.784520 -0.233885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.18 299.32 56.59 2.12 0.136484 0.779625 -0.246170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.25 395.28 1095.61 15.29 0.376079 -0.775221 -0.019994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.54 334.63 869.27 14.78 0.351379 -0.738399 0.140756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 15.21 388.40 193.75 7.26 0.398676 -0.798443 0.013556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.70 364.17 6365.00 53.53 0.151721 -0.461109 -0.074990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.88 385.91 1971.00 29.51 0.250334 -0.620580 -0.074090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.32 412.97 2636.70 35.90 0.178363 -0.476033 -0.226196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.14 332.98 56.00 2.06 0.053388 -0.229330 -0.055234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.78 410.10 6030.92 47.71 0.084908 0.369146 -0.488110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.40 354.65 141.26 4.93 0.159977 0.743598 -0.399691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 598.24 350.22 88.20 3.97 0.159229 0.750007 -0.388407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.87 434.81 398.72 11.57 0.289572 -0.651583 -0.204843 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.42 457.97 1353.80 22.29 0.220492 -0.497295 -0.350217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.47 429.97 60294 139 0.075235 0.092910 -0.481433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.72 433.03 33614 112 0.078449 0.084489 -0.488278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.48 432.88 333.00 9.27 0.165926 0.561049 -0.583665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.01 470.54 167.00 6.71 0.218075 0.573009 -0.676065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 577.45 473.45 49.00 2.30 0.219380 0.566105 -0.682111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.53 501.27 436.71 11.17 0.280501 -0.541065 -0.443956 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.36 511.53 768.55 17.13 0.232694 -0.382848 -0.544829 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.28 516.73 842.20 12.77 0.207580 -0.252455 -0.609965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.41 514.32 4436.30 35.15 0.182309 0.115641 -0.711823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.05 1.59 348.23 10.78 0.415307 0.496280 0.894892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.48 7.86 105.00 4.03 -0.418013 0.214133 0.735364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.47 128.96 356.41 10.17 0.543908 0.396641 0.661926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.78 150.64 3595.06 35.10 0.228838 0.173022 0.556675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.52 89.97 2272.42 25.36 0.336126 0.315367 0.730888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.31 136.81 857.88 18.10 0.391471 0.278320 0.625212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.43 120.95 498.34 8.46 -0.146666 0.096537 0.544075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.74 202.74 634.79 14.81 0.622844 0.359369 0.489145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.12 202.10 1044.31 22.36 0.474636 0.245488 0.460222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.65 224.24 2796.26 33.13 0.007324 0.025479 0.259764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.93 286.15 1499.00 26.14 0.529156 0.206633 0.211800 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.91 287.65 15958 85.70 0.316806 0.090215 0.135001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.13 312.52 5101.50 51.53 0.330888 0.089920 0.052647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.01 326.03 3509.02 42.79 -0.074253 -0.002323 -0.131134 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.23 316.55 666.00 14.61 -0.623646 0.077476 -0.257491 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.43 260.33 99.00 4.66 -0.772588 0.115474 -0.124649 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.03 400.20 375.68 9.76 0.789821 0.390356 -0.025360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.60 365.27 997.96 20.98 0.508981 0.177395 -0.058596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.58 387.82 414.70 12.18 0.650585 0.271847 -0.065206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.59 352.47 12244 72.00 0.270506 0.070506 -0.108753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.69 405.21 649.00 15.71 0.437106 0.156287 -0.218875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.58 383.16 16511 86.02 0.196873 0.063910 -0.240192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.25 410.49 4074.38 44.36 0.167146 0.077383 -0.340326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.38 350.06 1858.72 27.81 -0.218680 0.010355 -0.258680 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.57 355.85 678.00 14.84 -0.424561 0.045299 -0.333030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.28 418.79 490.00 12.09 0.808732 0.411183 -0.065540 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.67 437.02 694.57 17.76 0.361912 0.149983 -0.349160 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.77 465.22 207.18 8.87 0.310216 0.161176 -0.452415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.20 457.36 300.00 10.11 -0.263466 0.122139 -0.599599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.11 438.80 2802.45 30.83 -0.560543 0.173036 -0.598691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.32 553.20 519.02 10.27 0.283267 0.260095 -0.682035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.69 554.21 616.44 13.17 0.287960 0.262322 -0.682412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.53 544.10 730.00 17.59 -0.337866 0.252713 -0.811716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.71 541.77 948.05 14.52 -0.276289 0.238477 -0.799873 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.63 530.24 113.78 4.69 -0.555716 0.291377 -0.797902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.42 1.35 239.90 7.39 -0.497105 0.416118 0.895164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.07 41.81 2511.83 21.68 -0.318243 0.198231 0.817536 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.37 50.25 114.00 4.55 -0.319828 0.228962 0.804080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.54 36.02 83.00 4.45 -0.216074 -0.123678 0.767430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.98 55.30 671.00 15.05 -0.170226 -0.219988 0.695481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.14 9.85 212.50 7.59 -0.214903 -0.365313 0.750414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.80 56.37 886.00 16.49 -0.168549 -0.221301 0.692479 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.88 72.38 163.00 6.25 -0.152372 -0.650637 0.483939 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.01 139.85 555.88 12.79 -0.209941 0.276051 0.596832 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.94 151.19 183126 257 -0.080161 -0.048214 0.483434 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.31 109.98 5997.36 47.93 -0.090969 -0.318202 0.518946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.77 153.50 645.18 13.39 -0.134679 -0.796377 0.190701 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.40 204.25 405.00 11.15 -0.276969 0.522948 0.464613 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 7.71 175.32 108.85 4.42 -0.396927 0.623941 0.560113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.96 179.44 811.60 16.64 -0.237996 0.420225 0.514459 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.51 188.56 1463.99 23.56 -0.021046 -0.377323 0.253742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.41 195.28 1624.22 24.67 -0.038353 -0.534835 0.172833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.28 220.61 264.50 7.06 -0.033335 -0.548132 0.084002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.64 179.53 110.48 4.15 -0.130666 -0.808275 0.108713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.86 273.54 196.87 6.50 -0.285689 0.623476 0.283552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.89 305.17 2245.00 32.75 -0.182860 0.506777 0.140892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.20 315.87 2066.00 33.43 -0.249036 0.609299 0.144542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.23 262.67 1538.07 27.59 -0.225324 0.532845 0.288995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.80 270.84 907.24 13.65 0.011370 -0.279885 0.001376 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.69 333.80 7298.50 61.48 0.000965 -0.167817 -0.187459 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.98 269.16 652.00 12.52 0.011393 -0.279160 0.007619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.05 294.14 1727.95 19.22 -0.016442 -0.453732 -0.134898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.67 264.13 691.00 16.35 -0.153398 -0.842565 -0.159740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.32 364.67 1301.17 22.19 -0.376803 0.773772 0.068637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.37 397.98 666.55 15.19 -0.354341 0.751240 -0.041780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.60 399.16 177.87 5.08 -0.351793 0.748196 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