FILEID collect Tue Oct 17 1 4.00 07/09/07 17:37:42 2007may0014 SITEID Southampton TITLE /home/diska/2007may0014 CHEM C10 H9 N1 O1 S1 CELL 5.4226 14.2845 22.7593 90.0000 90.0000 90.0000 1762.916 CELLSD 0.0002 0.0008 0.0014 0.0000 0.0000 0.0000 0.160 ORT1 -2.5443535e-02 -9.7184255e-03 -4.2927190e-02 ORT2 -4.1898470e-02 6.7831397e-02 -4.5912704e-03 ORT3 1.7753572e-01 1.4615430e-02 -7.2356524e-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 0.22 x 0.02 x 0.01 ADPAR 304.9099 285.6592 3.3000 512 ADCOR -0.5531 0.2497 0.0000 -0.0260 -0.4325 0.0075 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 35.98 51.75 149.00 4.07 0.371521 0.369615 0.780564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.97 161.47 2094.00 12.61 -0.186497 0.032589 0.358360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.26 146.49 593.16 7.32 -0.306349 0.037835 0.361595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.66 155.34 291.67 4.75 -0.334580 0.030802 0.323481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.70 178.42 179.50 3.99 0.451962 0.245244 0.491168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.29 239.27 527.50 7.46 0.381756 0.143040 0.286795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.99 238.02 394.87 7.11 0.335957 0.120570 0.276499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.13 171.85 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0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.68 61.87 257.00 6.81 -0.406349 -0.376752 0.763572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.39 82.43 156.50 4.30 -0.170435 -0.219585 0.683888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.11 51.82 285.50 8.14 0.785989 -0.180106 0.401170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.08 158.06 144.00 3.77 -0.424172 -0.252417 0.541255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.18 139.23 849.00 12.62 0.266689 -0.045569 0.398483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.39 129.41 654.00 9.20 0.281804 -0.053735 0.422369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.98 156.02 155.00 2.82 0.294058 -0.030489 0.336634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.47 147.03 278.50 6.96 0.664645 -0.082946 0.209793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.00 158.22 166.00 3.67 0.547130 -0.049804 0.228565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 12.01 220.81 215.00 5.24 -0.619555 -0.323631 0.411751 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.30 220.97 670.00 7.75 -0.276247 -0.105731 0.313873 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.58 231.78 2185.00 24.39 0.446047 -0.008818 0.031948 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.49 247.24 241.00 5.55 0.680796 -0.076212 -0.104237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.62 311.75 2621.80 22.83 0.243550 0.002594 -0.170941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.12 410.89 292.80 6.49 -0.664097 -0.289745 -0.145138 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.33 333.13 247.21 6.05 -0.645409 -0.268950 0.081365 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.31 346.51 3304.21 18.60 -0.422137 -0.130859 -0.056675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 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