FILEID collect Tue Oct 17 1 4.00 12/17/08 16:14:57 2008src1285 SITEID Southampton TITLE /diska/2008src1285 CHEM HP122(5) CELL 6.2780 7.5736 13.9057 90.0000 101.8791 90.0000 647.016 CELLSD 0.0003 0.0002 0.0007 0.0000 0.0021 0.0000 0.048 ORT1 -3.3524634e-04 -3.6439959e-03 -7.1180154e-02 ORT2 -1.5296018e-01 -4.3473702e-02 -1.3395409e-02 ORT3 -5.3592847e-02 1.2410183e-01 -6.7825644e-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 Block DNSMET ? CCOLOR Colourless CSIZE 0.25 x 0.22 x 0.06 ADPAR 313.8046 295.9836 3.0000 512 ADCOR -0.3642 -1.2896 0.0000 0.0387 -0.6180 -0.2306 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 3.29 3.33 1053.33 41.24 0.493991 -0.415179 0.892120 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.85 43.42 82.50 2.84 0.203569 0.130737 0.748530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.45 157.93 935.82 20.53 0.128675 -0.143483 0.514458 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.53 91.64 2657.40 36.31 0.130030 0.165797 0.619189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.27 136.16 1889.00 31.42 0.062619 0.392099 0.414405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.58 134.16 125.50 6.78 0.084920 0.586439 0.342334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.82 195.79 272.52 10.45 0.351055 -0.602657 0.503514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.45 170.09 278.50 10.19 0.277692 -0.462135 0.548092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 328.14 236.27 9231.30 66.74 -0.000135 0.114140 0.178032 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.16 207.77 1629.82 29.19 0.020247 0.462380 0.157808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.78 238.38 397.23 12.85 -0.005522 0.308598 0.106233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.69 237.70 392.75 12.22 0.085093 0.714988 -0.033763 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.92 196.22 122.50 5.46 0.163695 0.881404 0.025871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.33 278.99 292.10 10.72 0.220926 -0.543088 0.239141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.71 258.92 10719 74.71 0.066900 -0.225242 0.205391 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.06 330.37 1724.00 29.31 0.000634 0.239546 -0.197568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.91 302.08 340.80 11.04 0.007439 0.394206 -0.145027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.84 303.26 255.00 9.15 0.063182 0.605854 -0.210637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.97 344.71 164.25 6.83 0.272509 -0.650519 0.069097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.94 379.77 38.60 2.18 0.375367 -0.773719 0.023733 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.57 348.63 210.50 8.00 0.156798 -0.473977 -0.018451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.23 383.82 682.20 15.79 0.078750 -0.252445 -0.223003 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.61 381.13 250.00 10.61 0.144791 -0.435876 -0.142227 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.61 414.83 269.00 10.07 0.144806 -0.393638 -0.268314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.15 358.76 259.50 8.30 0.013033 0.084083 -0.249590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.85 340.04 176.75 8.37 0.102057 0.644518 -0.336436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.83 455.41 154.75 7.84 0.343659 -0.711523 -0.227973 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.98 418.13 201.50 8.35 0.354526 -0.746050 -0.103415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.21 493.52 199.00 8.67 0.343373 -0.670713 -0.352000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.20 494.89 85.00 4.17 0.345894 -0.672912 -0.354074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.58 449.92 222.63 9.23 0.157434 -0.348270 -0.393629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.32 487.82 305.00 12.50 0.242612 -0.483255 -0.438869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.75 490.69 799.39 19.68 0.155593 -0.115737 -0.591749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.19 498.20 302.00 9.48 0.159296 0.089481 -0.667677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.27 528.94 139.38 5.83 0.224539 -0.258737 -0.637180 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.45 2.61 944.03 72.31 0.414034 0.494293 0.893209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 294.84 24.09 400.50 13.09 -0.234117 0.211034 0.762318 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.42 119.70 2492.74 36.80 0.123506 0.171104 0.619183 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.40 116.54 177.50 7.91 0.058688 0.152614 0.612600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.02 107.21 1618.60 29.31 -0.089226 0.124708 0.599329 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.88 102.68 961.50 23.78 -0.155369 0.117555 0.592415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.43 113.48 324.00 12.31 -0.513828 0.092304 0.433195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.79 132.21 100.50 4.77 -0.722199 0.119438 0.286866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.39 177.63 637.34 18.14 0.430526 0.246937 0.521113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.60 231.95 108.00 7.23 0.351844 0.141845 0.335057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.61 227.75 670.41 17.17 0.285331 0.113412 0.330098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.44 190.36 2475.63 36.95 -0.295279 0.016891 0.276150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.03 242.83 71.00 4.43 -0.576153 0.037953 -0.001054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.25 200.04 1513.75 27.77 -0.862085 0.153094 0.023285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.38 330.65 188.00 7.78 0.648572 0.274586 0.112798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.20 279.08 295.06 10.89 0.505653 0.195615 0.226413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.59 283.52 135.00 7.32 0.566228 0.234486 0.232335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.14 309.97 886.50 19.65 0.214890 0.048032 0.020780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.99 317.79 3565.98 41.83 -0.212121 -0.006347 -0.145236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.33 313.43 296.92 11.29 -0.284552 -0.003025 -0.151738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.60 287.87 90.00 4.80 -0.756794 0.118417 -0.205411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.43 310.99 65.75 3.20 -0.709210 0.109109 -0.263312 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.58 409.24 271.00 11.49 0.507426 0.192124 -0.200983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.81 357.21 1177.26 23.47 0.365316 0.106725 -0.090330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 197.45 402.53 573.42 16.51 0.443664 0.158092 -0.208161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.25 385.35 750.26 18.10 -0.349302 0.055468 -0.409231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.73 399.40 72.91 3.97 -0.704136 0.185954 -0.515679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.92 445.10 372.61 13.07 0.452605 0.190970 -0.334528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.50 475.22 293.00 11.07 -0.334519 0.157560 -0.659113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.02 427.75 106.00 5.28 -0.344063 0.099837 -0.534565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.27 2.87 1014.61 50.62 -0.494323 0.414667 0.892805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.15 57.88 238.80 9.84 -0.370448 0.345649 0.799273 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.81 83.53 174.00 7.89 -0.157331 -0.085669 0.663403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.38 122.71 222.41 8.53 -0.225113 0.257990 0.638766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.86 128.67 776.14 19.45 -0.156469 0.116994 0.592915 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.70 127.69 196.84 8.51 -0.101613 -0.643391 0.336231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.36 206.23 220.58 9.06 -0.356384 0.624088 0.479423 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.57 209.23 345.02 11.35 -0.242601 0.482329 0.440275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.21 213.34 203.75 7.74 -0.157755 0.348489 0.394335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.06 218.70 1514.43 26.98 -0.000760 -0.239056 0.198561 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.53 218.52 334.75 11.10 -0.007415 -0.393273 0.146059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.03 216.41 272.50 9.05 -0.084844 -0.714330 0.034209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.94 173.94 188.00 8.09 -0.063484 -0.605852 0.212542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.81 217.85 105.50 6.39 -0.032550 -0.543676 0.094161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.06 254.88 224.00 9.10 -0.343319 0.670064 0.353440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.45 301.52 245.00 10.06 -0.343297 0.710950 0.228593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.95 255.52 328.36 11.81 -0.145048 0.393758 0.269178 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.61 296.43 298.00 11.81 -0.145063 0.435898 0.144501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.27 255.87 866.25 20.82 -0.078835 0.251997 0.224405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.28 297.87 181.50 6.11 0.005726 -0.308002 -0.104147 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.40 258.29 144.54 5.83 0.005315 -0.351579 0.021745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.92 299.57 1781.96 30.87 -0.020015 -0.461883 -0.156615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.22 382.82 225.03 9.09 -0.186668 0.517690 -0.112617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.47 388.19 167.00 6.97 -0.272678 0.650929 -0.066754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.66 375.29 10210 72.00 -0.066873 0.225836 -0.203983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.73 335.46 19507 99.32 0.000121 -0.111319 -0.176789 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.56 337.51 211.00 9.78 -0.006526 -0.264532 -0.229531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.08 383.77 1427.15 26.06 -0.062386 -0.391270 -0.414042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.31 427.13 265.00 11.20 -0.221335 0.543986 -0.238360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.87 465.52 935.19 21.68 -0.128747 0.143585 -0.514565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.41 472.47 2564.25 37.79 -0.130088 -0.164184 -0.619221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.53 540.21 391.00 12.55 -0.350513 0.602742 -0.502254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.73 526.65 173.20 8.00 -0.276245 0.461631 -0.545745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.24 527.49 97.20 4.11 -0.277716 0.463045 -0.547042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.00 2.61 304.51 9.20 -0.416564 -0.495834 0.893035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.71 3.74 189.91 5.80 -0.420173 -0.496476 0.891189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.61 54.01 450.00 14.73 0.335562 -0.158209 0.660100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.62 25.56 198.89 8.57 0.191263 -0.216557 0.771649 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.84 48.36 177.19 8.62 0.705004 -0.186309 0.515626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.56 100.37 264.00 10.85 0.345025 -0.100474 0.535825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.81 142.80 766.91 18.60 0.349058 -0.055696 0.410047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.56 141.36 186.25 8.59 0.711329 -0.110419 0.265501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.12 240.54 342.87 11.59 -0.452261 -0.191035 0.335470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.47 236.20 3573.75 42.22 0.211639 0.006235 0.146330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.28 227.58 291.50 9.75 0.283955 0.002984 0.152415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.56 215.95 1495.70 27.11 0.861692 -0.152906 -0.023615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.66 277.82 555.37 16.50 -0.443946 -0.158581 0.210236 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