FILEID collect Tue Oct 17 1 4.00 04/25/07 10:59:20 2007jmw0011 SITEID Southampton TITLE /home/diska/2007jmw0011 CHEM C9 H10 N4 CELL 9.3955 4.8267 10.9702 90.0000 104.9992 90.0000 480.541 CELLSD 0.0005 0.0002 0.0005 0.0000 0.0029 0.0000 0.040 ORT1 -8.4408264e-02 -1.0632119e-02 3.9697359e-02 ORT2 7.0863458e-02 -1.1352817e-02 8.5282664e-02 ORT3 -4.4966590e-04 2.0668709e-01 6.7264167e-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 Colourless CSIZE 0.3 x 0.02 x 0.02 ADPAR 304.7102 285.5928 3.0000 512 ADCOR -0.5728 0.2568 0.0000 -0.0090 -0.4447 -0.0581 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 397.94 16.21 118.00 4.63 -0.493551 0.171186 0.631201 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.77 39.05 183.00 6.40 -0.849329 0.210428 0.393599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.04 91.84 515.00 11.71 0.278122 0.257393 0.681430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.70 129.93 256.50 7.61 0.046289 0.111676 0.527712 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.18 153.84 3165.50 24.90 -0.076128 0.055466 0.419203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.93 154.02 233.50 5.80 -0.584080 0.059447 0.225375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.36 241.91 266.00 4.93 -0.207428 -0.011378 0.082241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 536.49 233.88 196.60 5.62 -0.667019 0.068366 -0.057428 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.46 236.38 76.50 2.30 -0.470500 0.013100 0.007630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.58 257.72 530.50 11.66 0.545467 0.230995 0.279691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.90 312.58 207.30 5.24 0.380986 0.110892 0.040851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.45 274.05 9565.00 50.08 -0.124903 -0.011983 -0.001673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.20 256.18 2807.00 25.26 -0.456344 0.011377 -0.053253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.46 383.59 1830.40 21.89 0.424946 0.143359 -0.176355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.48 342.94 589.50 13.01 0.582574 0.221908 0.022371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.96 333.04 123.50 3.42 0.389363 0.114298 -0.025027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.12 391.75 2450.00 24.35 -0.296988 0.061343 -0.442362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.43 387.19 220.50 6.53 -0.346798 0.065587 -0.441022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.80 450.10 121.50 4.41 0.650406 0.300977 -0.262832 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.95 438.32 102.90 2.84 0.311482 0.140652 -0.390471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.81 452.42 558.50 12.38 -0.404776 0.151693 -0.628413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.63 520.71 836.11 13.03 0.377876 0.246113 -0.577579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.74 33.04 148.81 4.34 0.374783 -0.153830 0.641953 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.43 29.77 119.00 3.66 0.361668 -0.158600 0.654529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.98 43.92 101.00 3.64 0.856944 -0.209495 0.377771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 581.51 84.25 282.00 7.66 0.844746 -0.177932 0.287973 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.29 126.23 502.50 12.47 -0.333821 -0.239843 0.606760 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.89 124.95 400.78 9.09 -0.330933 -0.239958 0.609490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.35 125.39 2148.50 19.33 0.333911 -0.055611 0.414524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.45 122.92 1515.00 22.95 0.331005 -0.057935 0.422886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.93 145.51 198.00 6.40 0.665006 -0.083785 0.214178 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 81.57 234.78 130.50 3.91 -0.509301 -0.224398 0.339469 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.14 195.00 282.00 6.40 -0.304249 -0.142044 0.404292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.64 249.39 112.50 2.96 -0.309639 -0.100728 0.229976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.61 242.62 2928.00 24.42 0.459924 -0.011056 -0.009293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.31 215.61 429.25 11.25 0.670520 -0.068364 -0.001743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.74 301.64 329.58 8.91 -0.592885 -0.239404 0.158234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.77 275.01 1949.26 19.99 -0.423095 -0.143288 0.182518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.98 297.17 205.50 5.30 -0.353733 -0.100985 0.083170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.30 261.01 189.00 4.71 -0.323147 -0.100396 0.195341 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.66 270.11 8890.00 48.06 0.123863 0.011876 0.012507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.42 296.99 212.50 6.03 0.406183 -0.012634 -0.172656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 105.64 368.44 828.81 17.54 -0.580143 -0.221589 -0.059293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.27 387.95 552.00 10.77 -0.265715 -0.088954 -0.254447 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.21 394.41 1950.00 25.30 0.131232 -0.047799 -0.406454 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.92 419.02 265.00 7.37 -0.575690 -0.237016 -0.215144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.99 505.38 72.50 2.96 -0.694282 -0.371204 -0.375851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 24.84 562.86 119.50 5.70 -0.769825 -0.473326 -0.446352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 48.06 509.12 54.00 2.28 -0.733748 -0.400644 -0.358736 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.14 542.22 569.00 10.56 -0.374245 -0.270591 -0.627137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.84 541.73 196.00 7.18 0.315802 -0.248339 -0.809072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.96 67.97 154.49 6.34 0.032847 0.186989 0.686994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.35 20.09 178.18 5.24 -0.529198 0.167743 0.606777 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.96 41.70 233.00 6.84 -0.855846 0.210299 0.383731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.24 106.00 862.17 17.45 0.327206 0.264291 0.655903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.35 163.02 274.00 5.95 0.015912 0.067254 0.419903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.72 145.02 180.59 5.13 -0.048808 0.069952 0.454859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.62 152.68 2416.47 24.89 -0.103355 0.051618 0.413871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.50 183.67 394.00 10.30 0.284985 0.144567 0.433718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.82 234.20 494.50 9.94 0.150639 0.049294 0.229614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.97 247.15 125.50 2.47 0.120557 0.033746 0.175311 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.81 246.14 3045.00 26.96 -0.459720 0.010885 -0.020849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.61 224.22 316.00 9.23 -0.668717 0.067624 -0.027721 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.08 269.20 447.00 11.55 0.561797 0.235016 0.249111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.08 320.59 227.00 5.56 0.414390 0.126357 0.026438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.90 275.61 9555.50 49.57 -0.124576 -0.012020 -0.006991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.10 310.36 278.00 5.83 -0.448720 0.027818 -0.229361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 11.16 355.49 223.40 6.56 0.736961 0.342702 0.056532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.77 404.31 530.00 11.79 0.588732 0.237978 -0.165171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 93.76 336.53 809.00 17.03 0.581015 0.221819 0.042007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.27 384.36 1706.00 18.86 0.423416 0.143309 -0.179530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.12 386.09 2418.50 22.98 -0.313486 0.058270 -0.429528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.92 461.23 370.40 9.77 0.482129 0.221325 -0.380517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.54 439.30 283.90 7.68 0.310404 0.141404 -0.393742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.76 457.35 607.80 11.66 -0.385764 0.152841 -0.637202 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.08 438.08 195.00 7.69 -0.492999 0.158532 -0.606818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.35 523.74 914.10 14.48 0.355703 0.243778 -0.593939 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.60 45.19 197.00 6.73 0.040159 -0.195582 0.721744 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.01 32.95 670.78 15.69 0.385243 -0.153255 0.638145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.71 78.23 96.00 3.78 0.254884 -0.110197 0.574954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.25 14.67 125.00 5.19 0.882862 -0.240608 0.426243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.08 21.94 56.83 2.08 0.830004 -0.217255 0.443818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.09 132.48 792.50 16.16 -0.354813 -0.243661 0.594556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.09 122.80 2476.00 32.87 0.314096 -0.058383 0.429695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.70 165.52 319.00 7.31 0.292952 -0.023296 0.306972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.29 98.69 192.50 6.03 0.859703 -0.175650 0.242798 0.000 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0.000 0.000 256.92 351.08 267.85 5.34 0.052663 -0.200677 -0.157188 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.59 374.07 590.00 12.48 0.052933 0.345334 -0.401482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.95 345.02 127.50 4.26 0.038044 0.392092 -0.324024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.53 478.13 124.00 4.72 0.368495 -0.722011 -0.292506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.12 478.53 303.50 7.40 0.260572 -0.536098 -0.399685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.38 425.70 329.00 8.56 0.211595 -0.520913 -0.261655 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 611.67 471.94 123.50 5.17 0.232662 0.585046 -0.694160 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.14 416.82 85.50 3.16 0.155298 0.556407 -0.563705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.08 507.44 247.49 8.53 0.191396 -0.198308 -0.615770 0.000 0.000 0.000 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352.37 1076.00 18.59 -0.200047 0.548655 -0.022663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.95 405.92 749.00 13.46 -0.058369 -0.119474 -0.438005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.85 348.14 201.50 3.76 -0.011814 -0.139214 -0.260960 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.97 350.44 296.50 5.68 -0.013236 -0.094208 -0.254615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.04 370.63 786.00 14.90 -0.066115 -0.421280 -0.409883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 584.94 460.84 146.00 5.82 -0.203855 -0.544212 -0.666498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.24 541.06 118.50 4.74 -0.257806 0.329071 -0.643406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.85 538.06 181.78 5.34 -0.279454 0.421768 -0.597163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.76 71.33 56.80 2.17 0.254993 -0.214184 0.717606 0.000 0.000 0.000 0.000 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