FILEID collect Tue Oct 17 1 4.00 10/01/08 14:24:46 2008src1000 SITEID Southampton TITLE /diska/2008src1000 CHEM CELL 12.4636 7.3364 15.1611 90.0000 91.5287 90.0000 1385.807 CELLSD 0.0008 0.0008 0.0016 0.0000 0.0060 0.0000 0.228 ORT1 -1.7114928e-02 -4.4870523e-02 6.0558874e-02 ORT2 6.8513895e-03 1.2840421e-01 2.3283411e-02 ORT3 -7.8537665e-02 2.0979788e-02 -1.2982966e-02 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 0.2 x 0.2 x 0.2 ADPAR 305.0363 285.0314 3.4000 512 ADCOR -0.5406 0.3167 0.0000 -0.0835 -0.4391 -0.0352 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 60.59 11.00 264.00 9.21 0.373736 -0.276024 0.846832 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 317.16 165.73 196.50 5.53 0.031191 0.162135 0.351456 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.66 156.87 265.00 7.29 0.031259 0.391345 0.294961 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.37 166.92 597.00 13.15 0.027184 0.421507 0.251445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.83 229.25 160.62 6.01 0.297530 -0.599889 0.380441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.88 223.98 288.75 6.02 0.106458 -0.284348 0.304396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.74 226.35 7252.00 42.32 -0.007492 0.268440 0.112439 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.86 208.30 1378.34 18.16 -0.001189 0.272772 0.172147 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.81 206.60 1831.71 17.40 0.009392 0.419183 0.123722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.05 249.72 504.00 7.56 -0.012675 0.196896 0.056814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.88 301.97 159.98 5.40 0.262251 -0.623434 0.167522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.66 261.97 575.00 10.82 0.140923 -0.406551 0.218260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.18 267.39 164.50 4.25 0.104348 -0.339159 0.177353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.15 309.91 138.50 3.75 0.143550 -0.445813 0.072541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.76 326.95 18657 82.29 0.025999 -0.118284 -0.105904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.88 268.19 373.74 8.75 0.013429 0.455364 -0.094870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.23 283.91 470.12 10.66 0.078308 0.651427 -0.209588 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.97 366.99 3157.80 27.32 0.179796 -0.510084 -0.088173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.66 367.85 7424.80 50.97 0.116141 -0.375009 -0.148071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.90 349.88 5352.60 33.85 0.063713 -0.242144 -0.139788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.27 379.03 364.00 8.83 0.062086 0.366109 -0.423117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.81 436.13 822.00 16.08 0.265141 -0.606207 -0.249896 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.51 427.24 356.80 9.72 0.185322 -0.461615 -0.295411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.01 437.10 376.00 9.61 0.199282 -0.476875 -0.316964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.71 421.22 1226.50 12.83 0.129143 -0.320613 -0.337867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.41 437.98 223.50 6.38 0.122456 -0.238101 -0.419221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.17 422.67 1547.00 11.43 0.078165 -0.033119 -0.444352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 305.54 446.76 903.64 15.52 0.114491 -0.144391 -0.477632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.53 421.56 1682.00 15.61 0.076558 -0.025612 -0.443411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.22 424.17 195.10 5.80 0.084750 -0.089839 -0.430628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.99 556.23 155.50 6.01 0.351856 -0.560606 -0.567126 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 283.78 533.59 157.19 6.03 0.232854 -0.250698 -0.657993 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.84 157.33 1580.50 15.64 0.136787 0.110089 0.471408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.41 160.98 330.70 6.98 0.147392 0.109976 0.463407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.02 163.13 175.50 6.34 -0.567092 0.051099 0.203280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.48 236.06 148.30 4.34 0.289104 0.099765 0.266046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 337.87 169.78 4029.83 40.58 -0.215917 0.023076 0.319639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.66 263.41 6411.00 42.25 0.338693 0.106051 0.190639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.18 307.85 1620.00 17.74 0.401507 0.121223 0.062687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.36 260.91 1472.05 18.56 0.147199 0.035505 0.134635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.42 288.77 582.00 9.84 0.284395 0.073732 0.085242 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.70 274.15 522.00 10.74 -0.467012 0.017499 -0.118519 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.87 338.20 254.87 4.67 0.239952 0.059482 -0.100997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.61 357.90 134.00 4.12 -0.368438 0.043829 -0.359598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.17 368.91 240.00 6.22 -0.613771 0.126730 -0.449098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.58 338.09 96.00 3.32 -0.623093 0.102772 -0.364130 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.42 361.80 121.00 4.28 -0.552666 0.097160 -0.416127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.95 368.57 322.00 8.19 -0.615735 0.127186 -0.448555 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.05 421.71 670.00 12.97 0.652869 0.286841 -0.183966 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.75 453.22 296.00 7.77 0.533026 0.237855 -0.335086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.92 464.09 209.15 7.39 0.534571 0.247540 -0.363735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.13 463.09 1394.76 14.30 0.119193 0.129115 -0.530905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.36 441.09 121.00 3.88 -0.089448 0.095298 -0.532455 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.81 558.79 190.27 7.15 0.645290 0.394763 -0.523190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.94 507.64 139.00 5.14 0.625736 0.333191 -0.423743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.65 165.89 644.00 10.28 -0.082563 0.081843 0.429472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.68 163.37 356.00 7.89 -0.083372 0.076148 0.435556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.08 164.64 171.00 6.38 -0.057687 -0.599214 0.184752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.84 147.77 108.50 3.87 -0.092729 -0.699146 0.189917 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.08 87.05 155.50 6.08 -0.108186 -0.598811 0.408467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.64 181.66 97.50 3.23 -0.237362 0.447024 0.479027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.86 239.15 375.74 7.25 -0.133779 0.364855 0.279779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.18 227.56 205.00 5.04 -0.118905 0.317335 0.302834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 105.74 228.82 133.96 3.85 -0.193165 0.454459 0.340121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.17 215.43 271.00 4.98 -0.028926 0.035660 0.254021 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.00 220.30 105.50 3.59 -0.091808 -0.729909 -0.041905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.13 284.81 4982.00 35.14 -0.115137 0.376862 0.131562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.93 316.22 1220.00 18.90 -0.178786 0.509732 0.076568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.17 320.67 125.50 3.14 -0.110610 0.381675 0.011842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.35 282.05 2624.00 27.64 -0.064866 0.256622 0.098726 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.55 287.49 4060.27 26.54 0.007966 -0.275915 -0.100652 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.18 317.15 740.00 12.57 -0.001510 -0.261013 -0.196750 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.28 274.32 663.00 11.36 -0.009213 -0.427039 -0.105807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.96 376.56 317.70 7.21 -0.144820 0.434339 -0.151624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.45 447.27 121.00 3.91 -0.238736 0.544094 -0.313126 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.61 568.09 169.71 6.02 -0.397662 0.631576 -0.549916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.04 82.40 168.38 6.46 0.736637 -0.142321 0.351503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.84 144.76 845.18 14.93 -0.162297 -0.134096 0.515365 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.60 150.10 312.78 8.67 0.033319 -0.067674 0.442827 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.05 162.33 106.87 2.49 0.045726 -0.052998 0.401078 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.27 188.78 541.00 11.80 -0.288418 -0.140163 0.417560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.02 216.16 178.00 5.33 -0.326292 -0.132629 0.342373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.57 193.20 815.00 15.09 0.454136 -0.018544 0.154224 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.03 237.82 109.18 2.20 0.232064 0.010759 0.085839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.96 228.31 254.00 7.23 0.515699 -0.022909 0.015700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.45 272.80 773.00 10.35 -0.625842 -0.281325 0.258672 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.57 306.83 264.00 6.43 -0.397194 -0.119295 0.064525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.30 313.07 93945 223 -0.074421 -0.014484 -0.072904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.82 338.41 146.15 4.11 -0.443413 -0.140444 -0.023308 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.99 366.44 4912.30 36.81 -0.360533 -0.109898 -0.149272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.45 337.30 1776.00 20.68 -0.160132 -0.038112 -0.126767 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.13 354.29 1320.00 21.90 -0.395539 -0.120467 -0.095237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.80 348.13 442.00 8.09 -0.273194 -0.072629 -0.122294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.30 348.08 3392.92 25.95 0.254382 -0.019118 -0.296976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.80 334.12 186.65 5.86 0.454705 -0.044943 -0.308637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.71 492.13 196.81 6.16 -0.524777 -0.268690 -0.441049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.65 444.84 1793.30 15.83 -0.101860 -0.107168 -0.486369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.53 440.98 197.00 6.13 -0.153847 -0.109881 -0.458025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.61 539.20 67.00 2.41 -0.689843 -0.399830 -0.454781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.70 556.70 258.31 10.02 0.063890 -0.241265 -0.796805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.26 52.75 145.83 6.02 0.165432 0.737528 0.425275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.14 22.18 108.80 4.46 0.197488 0.759773 0.483752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.25 114.87 271.00 7.80 0.180445 -0.183543 0.603337 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