FILEID collect Tue Oct 17 1 4.00 11/08/08 19:42:57 2008lsh121 SITEID Southampton TITLE /diska/2008lsh121 CHEM C8 H8 N2 O3 CELL 20.8029 4.7163 6.7095 90.0000 105.8892 90.0000 633.136 CELLSD 0.0013 0.0003 0.0003 0.0000 0.0040 0.0000 0.064 ORT1 4.0741905e-02 -2.9024991e-02 -5.1155985e-02 ORT2 -2.9201218e-02 -5.6010163e-03 -1.4648248e-01 ORT3 4.8388705e-03 2.1058198e-01 -1.0947043e-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 Needle DNSMET ? CCOLOR Colourless CSIZE 0.44 x 0.02 x 0.01 ADPAR 305.1102 285.4546 3.0000 512 ADCOR -0.5333 0.2715 0.0000 -0.0307 -0.4118 -0.0080 BRAVAIS Monoclinic(b-unique) C REF1K 0 0 0 0.000 0.000 0.000 0.000 596.16 48.16 304.32 7.20 0.215138 0.880620 0.352431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.12 156.78 210.00 4.44 0.249247 -0.416906 0.542849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.72 162.13 509.00 5.67 0.062950 0.004235 0.416164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.31 168.36 377.84 3.38 0.054415 0.015333 0.393134 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.83 164.75 508.60 9.60 0.104857 0.750107 0.116796 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.39 202.39 3514.00 22.04 0.204322 -0.430525 0.415875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.76 239.96 401.50 5.41 0.104519 -0.304914 0.259699 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.63 241.98 590.75 6.62 0.010436 0.456727 -0.006798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.39 276.92 4467.17 26.44 0.231282 -0.564054 0.225707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.56 303.83 7288.00 36.84 0.043191 0.519266 -0.230363 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.77 305.87 2220.81 10.94 0.013407 0.388757 -0.197320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.29 384.04 846.80 10.16 0.150822 -0.441161 -0.171112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 41.64 427.32 196.24 3.66 0.342812 -0.726248 -0.156517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.07 446.82 305.00 6.26 0.314021 -0.673305 -0.241017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.19 461.21 6244.40 30.73 0.217625 -0.473916 -0.384565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.20 427.28 376.50 7.03 0.221546 -0.538331 -0.258028 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.35 417.27 157.00 2.74 0.180220 -0.466133 -0.262592 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.00 568.31 3276.00 19.30 0.358429 -0.544514 -0.599487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.05 518.81 534.64 9.89 0.207444 -0.210901 -0.638259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.23 555.94 417.16 7.24 0.246508 0.166608 -0.814664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.91 133.23 7264.50 33.93 -0.463465 0.053880 0.338883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.62 250.57 551.00 2.95 0.331898 0.110235 0.233099 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.90 234.64 29559 77.35 0.154773 0.050185 0.229191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.98 203.96 1742.15 15.62 -0.274852 0.000873 0.187253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.99 172.45 1030.50 12.53 -0.564757 0.046655 0.176334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.13 227.02 452.00 6.80 -0.477005 0.014840 0.035495 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.17 284.00 289.91 5.36 0.549842 0.217118 0.198103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.35 308.96 2245.40 23.87 -0.535147 0.050836 -0.251292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.26 337.57 256.00 3.03 0.401012 0.119962 -0.035891 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.00 374.25 675.00 10.52 0.549346 0.203821 -0.091979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.92 363.01 14465 45.80 0.190377 0.055560 -0.201331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.86 334.48 3247.50 23.03 -0.228304 0.007771 -0.243360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.03 354.55 371.60 5.35 -0.349603 0.037271 -0.343060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.99 464.42 1138.50 13.84 0.676886 0.327894 -0.285629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.04 416.93 542.00 9.07 0.617275 0.261051 -0.187944 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 283.71 426.18 13748 48.10 0.189020 0.101050 -0.401448 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.42 523.02 270.27 5.22 0.520724 0.298343 -0.515895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.52 37.38 2799.74 16.63 -0.389039 0.368811 0.807308 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.84 30.52 161.16 2.85 -0.390295 0.354264 0.818848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 9.74 131.30 3721.97 21.88 -0.354722 0.518428 0.624498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.04 162.99 462.00 6.45 -0.025218 -0.287037 0.316608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.78 181.22 383.00 7.74 -0.254774 0.471366 0.487323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.32 191.29 5063.00 29.76 -0.209512 0.419545 0.446012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.55 247.60 495.00 5.32 -0.099229 0.303972 0.233918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.18 183.50 9531.10 42.46 -0.039156 -0.549345 0.148132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.42 202.73 306.00 4.90 -0.078230 -0.696555 0.026524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.92 205.31 366.66 4.92 -0.079351 -0.699897 0.017201 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.84 253.51 1303.24 14.34 -0.146096 0.405958 0.247564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.83 353.09 308.90 5.13 -0.237488 0.605807 0.000573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.07 478.70 345.50 7.33 -0.345032 0.687132 -0.315894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.64 422.45 4397.00 23.72 -0.230422 0.560447 -0.233035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.94 477.99 4614.00 27.50 -0.196213 0.368732 -0.476528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 317.50 432.92 2652.00 22.21 -0.094377 0.101543 -0.451322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.52 417.63 227.00 3.27 -0.069432 -0.083618 -0.463067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.31 1.31 1238.94 16.44 -0.082285 -0.298932 0.839431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.76 159.95 274.00 5.33 -0.407347 -0.239205 0.532208 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.95 136.50 1455.74 15.89 0.498806 -0.055378 0.314231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.96 150.84 353.50 5.15 0.298217 -0.034299 0.350526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.35 134.64 816.74 10.19 0.496217 -0.056377 0.320892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.98 133.97 587.50 9.27 0.615524 -0.077365 0.270057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 595.79 111.94 316.90 7.00 0.857641 -0.168662 0.208357 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 10.78 239.33 1162.50 14.76 -0.641457 -0.323508 0.364731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.61 244.85 217.50 2.77 -0.318194 -0.107401 0.247713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.53 186.65 10908 44.32 -0.192645 -0.101176 0.398596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.56 258.73 16879 54.72 -0.217600 -0.059016 0.167467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.03 254.01 1325.00 15.30 0.584452 -0.043799 -0.091881 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.74 369.85 29677 79.72 -0.135378 -0.047829 -0.243589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.65 334.89 834.33 5.20 0.107504 -0.004401 -0.207188 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.68 369.25 7576.88 35.23 0.407853 -0.061833 -0.403079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.09 417.45 273.50 3.78 -0.259762 -0.108922 -0.349110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.23 546.20 508.60 8.80 -0.510768 -0.319945 -0.571973 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 295.68 555.56 320.00 6.23 -0.231520 -0.257072 -0.710881 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.20 77.71 225.50 4.16 0.143152 0.074206 0.634151 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.29 167.55 3561.24 19.79 0.098836 -0.134338 0.441028 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.47 97.69 933.00 12.84 0.082092 0.428455 0.455641 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.78 156.53 543.80 6.57 0.029572 0.311472 0.327880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.08 165.94 299.00 3.85 0.022961 0.287034 0.307259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.25 189.40 3358.00 31.16 0.200266 -0.400360 0.446624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.02 203.67 657.00 9.95 0.078013 0.697158 0.023552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.25 170.94 432.27 9.31 0.115275 0.780308 0.084593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.54 275.59 3959.00 24.11 0.231289 -0.562398 0.229184 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.48 289.63 9144.20 46.21 0.040563 0.535537 -0.189892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.76 307.47 2940.15 13.30 0.013635 0.387159 -0.202003 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.63 333.83 302.00 3.98 0.116893 -0.394430 -0.026051 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.21 348.58 263.50 3.74 0.031751 0.345839 -0.323149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.77 418.92 222.00 4.64 0.350046 -0.738420 -0.126022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.70 468.70 5819.46 34.48 0.214463 -0.448158 -0.416781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.88 415.17 556.00 6.00 0.105557 -0.253272 -0.344660 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.93 435.22 426.50 6.21 0.120062 -0.240210 -0.409313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.29 564.07 1384.50 19.26 0.252708 0.108274 -0.819305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.32 33.63 224.96 5.13 0.292310 0.350209 0.807595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.89 60.81 498.87 7.37 -0.290234 0.126915 0.606527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.12 86.24 979.36 13.68 0.413699 0.345695 0.713538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.45 88.14 879.50 12.16 0.277612 0.262715 0.690105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.33 126.03 7734.50 41.96 -0.436944 0.057241 0.371263 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.07 153.01 323.50 5.90 -0.572266 0.057077 0.232962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.56 231.63 31405 84.67 0.144128 0.048713 0.235921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.09 206.72 2113.40 17.65 -0.283582 -0.000358 0.174848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.78 184.66 1871.99 22.71 -0.576319 0.044628 0.133410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.93 321.93 3090.30 29.00 -0.516423 0.052973 -0.286414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.06 317.59 1127.00 13.82 -0.601487 0.078385 -0.296642 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.55 386.05 905.00 12.08 0.540696 0.202647 -0.132912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.70 360.12 14720 48.31 0.205001 0.057810 -0.186399 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.98 335.81 3606.50 24.26 -0.224514 0.008116 -0.246586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.00 331.52 284.60 2.31 -0.123505 0.002447 -0.200831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.42 476.05 1741.00 21.53 0.659214 0.325615 -0.326034 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.06 418.81 389.00 7.17 0.503716 0.199100 -0.249866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.43 418.80 276.50 5.11 0.489441 0.192231 -0.256509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.80 426.16 14785 56.88 0.191353 0.101552 -0.400558 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.59 480.91 835.42 11.89 -0.412150 0.189306 -0.696057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.45 498.12 367.00 6.24 0.229364 0.185499 -0.582441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.31 31.88 4893.48 31.71 -0.388017 0.353324 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