FILEID collect Tue Oct 17 1 4.00 08/03/07 16:34:26 2007src1055 SITEID Southampton TITLE /home/diska/2007src1055 CHEM C14 H15 N1 O1 CELL 5.3732 13.4962 15.8088 95.3885 98.4984 101.2010 1103.315 CELLSD 0.0001 0.0004 0.0005 0.0013 0.0017 0.0018 0.053 ORT1 -7.5502806e-03 -5.8472037e-02 3.4688873e-02 ORT2 -3.6056577e-02 -4.8539218e-02 -5.4466008e-02 ORT3 1.8913146e-01 4.8195641e-03 2.2221672e-03 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 Pale Brown CSIZE 0.85 x 0.08 x 0.06 ADPAR 304.9099 285.6592 3.1000 512 ADCOR -0.5531 0.2497 0.0000 -0.0260 -0.4325 0.0075 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 355.13 68.08 148.00 5.67 -0.354188 0.113973 0.564782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.15 35.48 427.07 10.42 -0.531559 0.151070 0.570478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.45 52.64 284.00 7.01 -0.443383 0.129408 0.567723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.15 25.33 290.00 8.60 -0.582193 0.165715 0.570272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.15 79.92 167.50 5.48 -0.680247 0.129907 0.388542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.36 52.06 244.89 8.27 -0.808632 0.186506 0.387684 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 67.29 163.85 191.87 7.16 0.454574 0.265348 0.531730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 20.18 88.97 205.50 6.63 0.446910 0.364319 0.711409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.35 157.34 201.00 6.24 0.387901 0.231074 0.535499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.84 158.16 107.73 3.61 -0.020544 0.063177 0.423935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.31 166.74 151.00 4.83 0.122278 0.095647 0.440566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.82 144.63 8517.00 58.26 -0.274173 0.040337 0.379290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.90 156.45 2017.00 22.09 -0.180215 0.037452 0.376342 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.36 94.30 451.98 14.25 -0.167722 0.103589 0.562127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.17 132.49 3216.47 33.64 -0.366657 0.049244 0.380966 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.51 103.75 937.00 13.50 -0.550282 0.087113 0.386810 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.81 118.88 564.00 12.71 -0.459425 0.064914 0.383413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.74 158.63 335.00 7.20 -0.603204 0.061243 0.203070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.29 98.82 226.50 7.50 -0.590376 0.097186 0.382007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 577.39 121.42 239.00 8.16 -0.821067 0.148450 0.204113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.95 210.68 4301.25 35.88 0.306959 0.128812 0.356165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.28 218.39 360.00 9.37 0.374118 0.156328 0.351297 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.00 172.53 768.36 15.75 -0.511382 0.036098 0.199273 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.61 207.30 932.60 18.10 -0.691946 0.075924 0.015387 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.15 223.92 187.50 6.32 -0.562236 0.034262 0.014432 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.89 236.06 200.00 6.47 -0.468739 0.012510 0.009507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.27 271.57 5110.31 42.55 0.352237 0.109074 0.169789 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.71 320.95 6268.66 42.44 0.306209 0.079404 -0.015424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.08 254.83 1703.00 24.33 0.203181 0.055936 0.176625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.74 324.61 16412 83.90 -0.145100 -0.000934 -0.183423 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.10 315.09 7508.80 50.03 -0.238656 -0.001672 -0.180638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.32 305.65 4863.50 37.73 -0.332242 0.003921 -0.178131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.26 295.94 413.10 9.31 -0.427113 0.016085 -0.175509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.32 273.08 1049.00 13.53 -0.647188 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283.37 342.92 297.40 7.45 0.119481 0.031394 -0.158190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.13 364.85 3884.00 35.37 -0.324280 0.040848 -0.367484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.73 373.77 484.32 10.10 -0.230311 0.035966 -0.369896 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.87 347.68 2600.00 27.94 -0.509633 0.069915 -0.362547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.90 407.95 1398.00 16.82 -0.625857 0.171584 -0.551434 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.40 436.28 842.72 17.11 0.648504 0.291731 -0.225934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.56 466.68 474.00 11.36 0.764921 0.394131 -0.235788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.25 451.32 186.00 4.94 0.708063 0.341536 -0.232281 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.44 452.01 99.29 3.57 0.551879 0.246247 -0.320835 0.000 0.000 0.000 0.000 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142.45 3681.71 34.37 0.325566 -0.040772 0.366754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.16 119.26 2353.51 27.67 0.509876 -0.069496 0.360800 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.47 163.03 1292.91 17.02 0.647364 -0.070852 0.170154 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.59 210.01 993.00 19.61 -0.463514 -0.217883 0.402109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.22 214.11 153.27 5.94 -0.525960 -0.256822 0.406509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.92 240.40 4504.29 33.64 -0.099727 -0.031283 0.191972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.77 219.39 16583 84.48 0.145484 0.001194 0.181542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.33 210.45 7584.00 53.73 0.239033 0.001862 0.179075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.55 201.10 4685.50 35.50 0.332560 -0.003738 0.176447 0.000 0.000 0.000 0.000 REF1K 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