FILEID collect Tue Oct 17 1 4.00 02/13/09 15:09:25 2009src0154 SITEID Southampton TITLE /diska/2009src0154 CHEM C20H17FeNO CELL 7.3420 17.4825 23.1152 90.0000 90.0000 90.0000 2966.987 CELLSD 0.0002 0.0005 0.0007 0.0000 0.0000 0.0000 0.148 ORT1 8.5607019e-02 -2.0935818e-02 2.9681232e-02 ORT2 3.5971553e-02 -4.1722232e-02 -2.7296047e-02 ORT3 9.9608034e-02 3.3060241e-02 -1.5651756e-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 Red CSIZE 0.26 x 0.02 x 0.01 ADPAR 305.2109 285.4906 3.4000 512 ADCOR -0.5233 0.2677 0.0000 0.2699 -0.4823 0.1592 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 286.68 69.70 88.00 3.80 0.131358 0.174943 0.622199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.62 79.63 311.00 9.81 0.107372 0.546531 0.451748 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.15 83.45 264.80 6.79 0.095623 0.388454 0.509264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.60 57.68 108.50 4.64 0.148068 0.680151 0.442412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.88 156.93 132.50 5.14 0.186518 -0.308855 0.517836 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.09 139.09 1463.17 19.48 0.046889 0.434671 0.332563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.11 124.73 361.00 9.05 0.055676 0.344690 0.411010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.09 126.78 369.50 10.78 0.074772 0.581430 0.305786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.09 210.15 1434.76 18.09 0.143148 -0.335885 0.365386 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.75 212.33 519.51 12.33 0.186868 -0.418623 0.382003 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.77 179.19 630.00 14.64 0.201206 -0.383242 0.471833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.31 194.61 578.50 10.90 0.059330 -0.092016 0.342368 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.01 228.51 5267.10 37.59 -0.007045 0.181223 0.137139 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.05 234.19 1557.59 19.81 0.013803 -0.011622 0.183331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.73 178.56 543.50 14.11 0.024646 0.452996 0.202787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.49 231.45 322.00 9.59 0.055508 0.631368 -0.036531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.08 222.28 174.00 6.95 0.041635 0.587705 0.009349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.68 188.06 143.50 5.15 0.123285 0.802028 0.024450 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.13 271.77 553.00 12.28 0.129845 -0.395060 0.183006 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.86 320.25 280.00 7.28 0.184691 -0.520591 0.068605 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.19 299.00 6768.45 47.29 0.055171 -0.237112 0.034477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.50 310.51 919.00 16.38 0.090574 -0.334316 0.029825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.20 279.10 5747.00 38.62 -0.012473 0.140523 -0.024874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.11 307.75 1517.00 23.35 0.013975 0.387503 -0.202439 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 63.58 413.63 660.90 15.38 0.306730 -0.685744 -0.143263 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 24.92 376.43 315.00 8.42 0.335279 -0.730869 -0.010025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 26.27 335.11 262.10 6.56 0.315644 -0.702544 0.099717 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.07 406.07 246.00 8.75 0.251363 -0.609341 -0.161718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.35 385.19 192.00 7.32 0.199128 -0.535373 -0.133853 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.34 379.95 183.30 6.22 0.148251 -0.439032 -0.159998 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.16 371.12 1522.93 22.97 0.102648 -0.336227 -0.173534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.02 359.14 396.05 9.32 0.066406 -0.239269 -0.170880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.24 343.01 24907 83.51 0.014989 -0.005981 -0.197740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.06 339.31 1354.50 20.32 0.007511 0.075365 -0.211628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.57 345.06 817.10 12.49 0.025303 -0.079079 -0.180149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.86 351.87 144.00 4.00 0.014233 0.091127 -0.258720 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.20 354.60 1801.00 21.23 0.048203 0.404422 -0.356990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.89 342.21 601.50 10.94 0.032554 0.375239 -0.310462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 535.68 383.53 568.00 12.80 0.106418 0.519515 -0.468573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.43 452.78 1275.64 18.84 0.181347 -0.397449 -0.397478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.64 426.55 1273.00 16.49 0.103288 -0.197711 -0.400199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.52 427.29 244.00 6.84 0.103335 0.319985 -0.548277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.38 437.53 340.00 8.29 0.121979 0.353876 -0.582101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 9.85 512.21 90.50 3.98 0.448481 -0.793367 -0.326914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.58 537.38 187.50 5.57 0.229580 -0.196105 -0.686446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.09 500.85 124.30 5.20 0.167348 -0.002438 -0.661179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.85 564.46 265.48 9.00 0.260698 0.187971 -0.834771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.15 8.13 242.00 6.43 -0.079925 0.234242 0.789348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.92 7.78 96.00 4.04 -0.101078 0.229073 0.784572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.83 56.97 130.00 4.47 -0.627391 0.139163 0.470862 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.46 157.00 140.00 5.48 0.307628 0.185796 0.517349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.96 157.26 599.80 10.90 0.084360 0.092575 0.457372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.11 154.45 180.63 3.28 0.072767 0.091929 0.462485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.34 144.12 922.00 12.59 -0.268883 0.040782 0.381510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.90 118.46 250.75 8.76 -0.631992 0.090666 0.306105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.48 190.99 1967.00 25.70 0.314489 0.151024 0.418906 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.33 206.12 2475.80 22.46 0.066732 0.043226 0.296553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.11 190.26 492.50 10.86 -0.245888 0.008208 0.243181 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 46.79 284.82 288.95 8.00 0.626958 0.274460 0.223049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.11 257.22 120.00 4.21 0.630774 0.297756 0.308306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.24 295.14 270.00 8.32 0.408858 0.127876 0.109418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.21 304.15 569.00 12.53 0.349221 0.097659 0.057024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.44 286.72 761.84 14.47 -0.309669 -0.005160 -0.107230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.77 255.33 674.82 12.59 -0.247184 -0.012746 0.021705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.36 261.71 708.50 16.32 -0.539375 0.032253 -0.100350 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.96 295.29 176.50 6.31 -0.410216 0.012711 -0.168274 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.73 337.42 354.00 9.12 0.557874 0.205970 0.028247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.77 400.62 321.00 8.91 0.515395 0.194802 -0.190798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.41 337.87 170.72 4.08 0.270862 0.069026 -0.087290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.39 396.19 370.00 7.91 0.153149 0.069177 -0.322775 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.90 404.43 653.00 12.05 -0.150149 0.058375 -0.442336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.14 334.00 277.00 6.67 -0.130010 0.003710 -0.210985 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.92 405.23 416.50 9.71 -0.335963 0.081929 -0.490659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.67 452.10 894.00 18.80 0.288544 0.148090 -0.440252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.52 474.25 311.00 8.24 0.257587 0.164158 -0.512485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.61 447.18 2334.00 20.32 0.079010 0.107260 -0.499910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.13 445.21 1588.00 23.29 0.073340 0.104608 -0.496162 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 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381.41 546.23 370.00 9.16 0.226980 -0.012685 -0.758758 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.31 58.85 125.50 5.10 0.377466 0.362123 0.765672 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.11 4.25 320.50 8.90 -0.133394 0.225801 0.782951 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.84 53.39 218.00 5.94 -0.622541 0.141481 0.482141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.55 44.19 91.50 3.90 -0.662735 0.156600 0.484035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.67 53.79 369.00 11.08 -0.619772 0.140696 0.482536 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.52 155.34 1432.63 16.70 0.078070 0.092712 0.461289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.04 94.05 1108.00 21.11 -0.081321 0.120313 0.588417 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.73 142.91 611.00 13.63 -0.257411 0.042371 0.389420 0.000 0.000 0.000 0.000 REF1K 0 0 0 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