FILEID collect Tue Oct 17 1 4.00 06/08/07 09:38:52 2007may0004 SITEID Southampton TITLE /diska/2007may0004 CHEM C11 H8 O3 CELL 22.2448 5.1191 15.6074 90.0000 95.8380 90.0000 1768.049 CELLSD 0.0016 0.0002 0.0010 0.0000 0.0031 0.0000 0.184 ORT1 4.1943455e-02 1.7990579e-02 2.9723747e-02 ORT2 1.6368683e-02 1.3258028e-02 -5.7423916e-02 ORT3 -5.0002241e-03 1.9431203e-01 1.1660608e-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 SplitPlate DNSMET ? CCOLOR Colourless CSIZE 0.3 x 0.06 x 0.02 ADPAR 314.1234 296.7076 3.5000 512 ADCOR -0.3303 -1.3691 0.0000 0.0557 -0.6131 -0.1841 BRAVAIS Monoclinic(b-unique) C REF1K 0 0 0 0.000 0.000 0.000 0.000 3.44 1.97 920.47 123 0.495733 -0.412890 0.895449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.66 101.73 2076.74 29.75 0.105199 0.261690 0.562974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.29 140.96 243.62 9.08 0.071011 0.531160 0.347163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.41 86.76 221.47 7.26 0.115819 0.415756 0.548341 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.76 250.25 997.00 14.99 0.036680 -0.115785 0.204204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.67 231.42 854.00 15.02 -0.000523 0.146833 0.187063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.79 215.90 922.92 15.50 0.005076 0.350505 0.172452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.87 226.35 83.06 3.39 0.024166 0.512996 0.079086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.25 298.17 116.00 5.27 0.284905 -0.642310 0.215150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.40 326.67 350.68 9.67 0.106594 -0.371892 0.019877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.54 325.64 763.00 15.49 0.021257 0.411436 -0.228127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.24 316.73 327.40 9.71 0.054241 0.558251 -0.238929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.27 338.72 517.50 13.86 0.163663 -0.486369 0.022238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.44 399.47 346.00 11.04 0.176909 -0.487499 -0.177038 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.05 351.99 99.15 3.96 0.232538 -0.597584 0.024738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.85 379.09 399.00 11.34 0.094971 -0.313920 -0.181702 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.08 385.48 264.60 6.80 0.119029 -0.371605 -0.180441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.70 397.74 386.00 10.93 0.047391 0.207115 -0.410757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.11 391.11 948.00 17.26 0.061783 0.356758 -0.426601 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.08 384.92 131.00 5.00 0.091890 0.503281 -0.439449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.37 415.64 187.00 7.86 0.246254 -0.598676 -0.174701 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.53 423.97 140.00 6.11 0.284680 -0.651954 -0.171751 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.97 460.83 125.00 5.64 0.192500 0.539447 -0.649148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.79 512.60 280.05 10.07 0.375069 -0.695923 -0.380873 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.42 543.35 141.40 5.87 0.292967 -0.455849 -0.585253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.04 567.96 940.20 18.60 0.254167 0.077122 -0.817351 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.93 569.98 589.02 9.66 0.256697 0.069861 -0.819767 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.40 565.40 156.27 6.07 0.325128 0.518514 -0.857984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.23 2.22 409.44 13.83 0.415300 0.496861 0.894933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.76 162.60 206.40 5.46 0.325828 0.206104 0.544854 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.62 152.51 119.00 4.62 0.242129 0.177583 0.555833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.42 142.18 1403.25 24.54 0.151591 0.152627 0.564869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.48 149.52 349.00 10.61 -0.271687 0.051884 0.418795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.20 230.65 144.50 5.91 0.376974 0.156967 0.348784 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.72 210.18 1692.14 26.68 0.204780 0.096015 0.368043 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.31 220.78 1019.00 21.86 0.291346 0.123029 0.357288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.07 200.57 953.38 18.11 -0.333040 0.011767 0.230883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.59 249.15 262.00 6.26 -0.395221 0.000645 0.041700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.91 169.13 121.00 4.62 -0.560461 0.056539 0.248267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.23 174.37 211.44 8.45 -0.909429 0.181896 0.077015 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.15 330.99 6647.00 54.71 -0.175239 -0.002448 -0.178035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.57 367.18 1364.00 23.82 0.508463 0.177665 -0.063393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.60 413.58 418.20 10.63 0.015057 0.060451 -0.398239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.56 367.90 321.50 9.54 -0.378608 0.044682 -0.358785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.60 525.00 499.33 12.17 0.584310 0.324915 -0.476889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.87 510.80 1040.86 20.52 0.172651 0.186755 -0.622437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 294.62 527.29 127.75 4.70 0.254862 0.220852 -0.633170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.47 537.51 323.00 8.61 -0.229195 0.224647 -0.783230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.35 2.48 889.49 53.86 -0.495499 0.413670 0.894682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.94 47.49 130.71 6.04 -0.300048 0.174854 0.803923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.34 16.41 480.65 11.05 -0.256784 -0.078905 0.821247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.19 24.40 265.00 12.13 -0.193303 -0.537256 0.651780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.87 154.47 236.00 7.97 -0.295968 0.455823 0.590891 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.53 165.01 90.22 3.11 -0.404830 0.614890 0.585668 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.47 159.69 55.00 3.01 -0.293781 0.463332 0.578342 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.05 157.99 862.22 16.77 -0.048478 -0.206411 0.414316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.27 136.39 1030.50 20.35 -0.062498 -0.355991 0.429111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.39 112.86 127.00 5.40 -0.092400 -0.502637 0.441405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 12.22 247.64 420.78 10.64 -0.376406 0.696217 0.383746 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.28 246.50 162.31 4.36 -0.036215 0.106720 0.214562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.94 192.39 790.50 16.42 -0.021534 -0.410696 0.230471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.91 170.85 361.24 10.51 -0.054736 -0.556332 0.244526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.67 280.31 363.40 10.30 -0.119466 0.372473 0.180794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.66 274.52 403.00 9.80 -0.095252 0.314548 0.181936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.79 313.69 1058.50 19.12 -0.004738 -0.350442 -0.169765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.37 285.39 119.00 4.90 -0.050155 -0.591301 -0.145580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.47 350.91 330.24 9.26 -0.163556 0.486283 -0.018701 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.89 337.07 288.00 7.47 -0.106650 0.372139 -0.016063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.94 363.91 748.50 13.28 -0.036307 0.116432 -0.200703 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.06 383.47 827.60 17.74 -0.036596 -0.233130 -0.371989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.55 335.36 766.00 12.44 0.000833 -0.145984 -0.184503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.42 352.38 195.30 5.95 -0.070466 -0.530317 -0.345892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.56 443.89 1969.78 30.38 -0.104274 -0.261378 -0.560886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.39 428.59 207.00 7.55 -0.115326 -0.413604 -0.548042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.39 1.95 898.30 92.81 -0.412959 -0.495809 0.895479 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.96 15.56 209.50 6.22 0.230898 -0.224533 0.782991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.61 125.02 191.00 8.29 -0.487687 -0.361355 0.667604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.64 124.96 158.09 6.09 -0.255110 -0.221561 0.634304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.49 122.80 1223.60 24.21 -0.172866 -0.187422 0.623602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.06 155.52 543.48 13.77 0.379658 -0.045508 0.361353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.35 204.49 461.90 13.45 -0.583115 -0.324622 0.478190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.46 183.30 615.00 14.30 -0.015532 -0.061696 0.402132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.29 230.60 6596.50 52.25 0.175398 0.002128 0.180553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.26 328.17 1139.00 21.98 -0.508423 -0.177797 0.066303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.11 332.12 910.50 17.91 0.333871 -0.011429 -0.228358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.27 302.60 141.00 5.90 0.817364 -0.158016 -0.264805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.45 429.94 1028.20 18.97 -0.291315 -0.122174 -0.354276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.39 423.17 1597.60 24.75 -0.204715 -0.095290 -0.365546 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 322.43 485.25 1343.25 22.89 -0.151020 -0.152125 -0.564116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.20 549.13 274.18 9.89 -0.640966 -0.378599 -0.497417 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.20 501.56 470.45 13.97 -0.326755 -0.205255 -0.542104 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.62 2.51 253.77 8.65 0.496977 -0.416796 0.894570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.74 49.81 42.00 2.39 0.192089 0.146093 0.731212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.82 148.51 48.28 2.06 0.102761 -0.026803 0.514429 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.14 166.68 617.00 12.32 0.038788 0.225456 0.380219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.11 102.65 168.50 6.38 0.107254 0.232698 0.570020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.64 147.39 223.00 8.35 0.068714 0.546573 0.321219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.57 88.44 188.80 7.19 0.114172 0.426275 0.539700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.29 232.39 798.00 13.44 -0.001478 0.154221 0.181205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.40 212.31 1114.00 18.37 0.006417 0.343759 0.187089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.50 318.59 400.00 11.61 0.105930 -0.369313 0.047083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.66 251.03 748.50 13.62 0.036519 -0.116990 0.201862 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.73 319.28 666.75 13.27 0.020245 0.421947 -0.209662 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.70 306.29 269.29 7.50 0.052834 0.570501 -0.208355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.75 332.08 315.00 8.99 0.162823 -0.484386 0.043912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.25 398.44 203.24 6.34 0.177328 -0.489907 -0.172629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.63 383.04 321.00 9.88 0.119631 -0.376537 -0.170341 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.30 374.71 355.07 10.20 0.096083 -0.323316 -0.163324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.56 390.08 661.00 14.98 0.043445 0.239546 -0.394905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.82 392.72 1008.50 20.47 0.062552 0.351048 -0.430328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.86 383.18 104.00 4.59 0.091708 0.507180 -0.435169 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.57 414.62 146.75 6.17 0.103234 -0.268272 -0.315215 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