Operator: A. Le Bail February 2004 Program: McMaille Bethanechol (D8 - pressed) - Indexing benchmark E ! Wavelength. zeropoint and NGRID 1.54056 0.0 3 ! 2-theta. intensities 10.765 586.9 13.522 267.4 14.690 1220.9 15.398 1011.8 16.336 651.7 16.453 908.2 17.312 1058.0 18.828 4048.3 19.699 604.2 20.031 5000.5 20.752 5000.3 21.641 1410.0 22.414 1728.3 22.788 338.7 23.152 399.2 23.528 717.8 23.872 3542.9 24.970 3272.5 25.365 343.5 25.549 471.3 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : e 16-Feb-2004 8 hour 53 min 52 Sec Bethanechol (D8 - pressed) - Indexing benchmark E Wavelength : 1.54056 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 3 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 2-THETA d(A) Iobs W 10.765 8.2116 586.900 0.300 13.522 6.5429 267.400 0.300 14.690 6.0252 1220.900 0.300 15.398 5.7497 1011.800 0.300 16.336 5.4216 651.700 0.300 16.453 5.3833 908.200 0.300 17.312 5.1181 1058.000 0.300 18.828 4.7093 4048.300 0.300 19.699 4.5030 604.200 0.300 20.031 4.4291 5000.500 0.300 20.752 4.2768 5000.300 0.300 21.641 4.1031 1410.000 0.300 22.414 3.9633 1728.300 0.300 22.788 3.8991 338.700 0.300 23.152 3.8386 399.200 0.300 23.528 3.7781 717.800 0.300 23.872 3.7244 3542.900 0.300 24.970 3.5631 3272.500 0.300 25.365 3.5085 343.500 0.300 25.549 3.4836 471.300 0.300 Dmin = 3.463625 16-Feb-2004 8 hour 53 min 52 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.029 1039.013 1.00 20 9 7.1430 16.4192 8.8797 90.000 93.904 90.000 0.068 1723.823 1.66 19 1 11.7803 16.3929 9.1339 90.000 102.235 90.000 0.068 1714.688 1.65 19 1 13.2026 16.4193 9.0820 90.000 119.431 90.000 0.088 1354.768 1.30 18 3 14.3509 16.4215 5.7507 90.000 91.500 90.000 0.089 1354.613 1.30 18 3 15.3188 16.4217 5.7505 90.000 110.543 90.000 0.089 1354.640 1.30 18 2 15.6000 16.4211 5.7501 90.000 113.125 90.000 0.089 1976.552 1.90 19 2 13.5071 12.1619 12.5752 90.000 106.899 90.000 0.090 1697.783 1.63 18 1 11.6714 16.4199 9.8438 90.000 115.847 90.000 0.091 1906.897 1.84 19 1 10.8591 15.2391 12.8485 90.000 116.253 90.000 0.095 1921.826 1.85 18 3 12.8489 15.4128 10.8281 90.000 116.335 90.000 0.095 1688.877 1.63 18 2 11.6102 16.4182 8.9458 90.000 97.945 90.000 0.095 1683.313 1.62 19 2 11.5019 11.9960 13.7012 90.000 117.072 90.000 0.096 1683.158 1.62 19 1 13.2877 11.9956 11.5010 90.000 113.341 90.000 0.097 1921.802 1.85 18 1 10.8282 15.4136 12.6055 90.000 114.012 90.000 0.097 1345.302 1.29 17 4 9.0648 16.4195 9.2483 90.000 102.226 90.000 0.099 1626.433 1.57 19 2 9.1972 16.4141 11.5827 90.000 111.542 90.000 0.099 1960.277 1.89 17 1 13.3957 12.0343 12.4403 90.000 102.188 90.000 0.099 1555.010 1.50 19 1 8.3823 15.3384 12.3551 90.000 101.789 90.000 0.100 1555.308 1.50 19 1 13.4391 15.3462 8.3809 90.000 115.866 90.000 0.102 1915.385 1.84 19 1 10.8571 15.3156 12.6233 90.000 114.145 90.000 0.103 1920.758 1.85 18 1 14.6209 16.4271 8.9794 90.000 117.050 90.000 0.104 1641.873 1.58 19 1 13.3045 9.4189 13.1290 90.000 93.667 90.000 0.105 1673.332 1.61 17 1 11.5076 16.4136 8.8643 90.000 91.958 90.000 0.106 1713.524 1.65 19 1 11.6693 16.3952 9.0833 90.000 99.591 90.000 0.108 1485.125 1.43 20 2 16.2189 8.2081 11.1910 90.000 94.544 90.000 0.111 1927.548 1.86 17 1 13.3238 16.4224 10.1766 90.000 120.044 90.000 0.112 1783.389 1.72 18 2 11.4671 14.8760 11.6911 90.000 116.589 90.000 0.114 1766.903 1.70 19 1 9.9727 16.4218 11.6504 90.000 112.171 90.000 0.114 1573.378 1.51 18 1 11.2028 16.4116 9.1047 90.000 109.963 90.000 0.115 1722.440 1.66 19 2 16.3722 8.1996 13.2749 90.000 104.867 90.000 0.115 1593.408 1.53 17 1 9.4936 16.4199 11.6332 90.000 118.518 90.000 0.116 2001.676 1.93 18 1 11.6985 14.2448 12.8313 90.000 110.589 90.000 0.117 1921.656 1.85 18 1 13.2386 16.4270 8.9778 90.000 100.182 90.000 0.117 1502.042 1.45 17 2 9.3192 16.4183 10.3265 90.000 108.075 90.000 0.118 1639.844 1.58 17 1 14.7764 10.5418 10.5834 90.000 95.905 90.000 0.118 1804.928 1.74 20 1 12.1335 12.1133 13.2189 90.000 111.721 90.000 0.118 1713.614 1.65 19 1 9.0825 16.4439 11.6371 90.000 99.612 90.000 0.119 1866.707 1.80 19 1 8.9392 16.4691 12.9731 90.000 102.211 90.000 0.119 1990.355 1.92 19 1 13.6884 16.4125 8.9321 90.000 97.319 90.000 0.119 1747.316 1.68 17 1 14.8976 16.4545 7.4567 90.000 107.075 90.000 0.120 1754.066 1.69 18 1 14.6116 16.4460 7.4584 90.000 101.852 90.000 0.121 1908.440 1.84 18 2 14.6334 12.0794 12.1266 90.000 117.086 90.000 0.121 1909.536 1.84 18 2 12.1542 12.2450 12.9410 90.000 97.496 90.000 0.122 1039.616 1.00 17 3 11.7523 16.4336 5.5114 90.000 102.396 90.000 0.122 1039.380 1.00 17 1 5.5120 16.4292 11.8604 90.000 104.597 90.000 0.122 1896.871 1.83 18 1 10.0524 16.4222 13.3246 90.000 120.419 90.000 0.123 1940.839 1.87 18 1 15.5628 9.7193 13.0128 90.000 99.582 90.000 0.123 1483.027 1.43 20 2 16.2257 8.1903 11.1957 90.000 94.612 90.000 0.123 1943.990 1.87 20 1 16.3136 9.4627 12.6343 90.000 94.630 90.000 0.124 1986.684 1.91 19 1 10.6498 16.4165 11.9033 90.000 107.322 90.000 0.124 1981.506 1.91 17 1 15.1303 10.2073 13.0011 90.000 99.299 90.000 0.124 1778.388 1.71 18 1 15.0295 16.3918 7.6006 90.000 108.243 90.000 0.124 1893.746 1.82 19 1 11.9594 16.4212 10.0320 90.000 106.010 90.000 0.124 1571.891 1.51 20 1 16.6607 8.2015 11.7869 90.000 102.584 90.000 0.125 1901.057 1.83 17 2 14.1372 11.3708 11.8341 90.000 92.120 90.000 0.125 1825.723 1.76 18 2 14.7614 10.2230 12.8457 90.000 109.639 90.000 0.126 1379.591 1.33 17 3 16.6558 8.8594 9.4839 90.000 99.659 90.000 0.126 1901.295 1.83 18 1 17.2131 16.5089 6.6946 90.000 91.949 90.000 0.126 1829.246 1.76 19 1 10.4103 15.2505 12.1272 90.000 108.178 90.000 0.126 1829.397 1.76 19 1 10.4109 15.2506 13.2925 90.000 119.910 90.000 0.127 1224.203 1.18 18 2 5.7594 16.4129 12.9728 90.000 93.353 90.000 0.127 1524.856 1.47 17 1 10.4842 16.4188 9.4464 90.000 110.324 90.000 0.127 1224.221 1.18 18 1 13.8822 16.4121 5.7600 90.000 111.115 90.000 0.128 1224.496 1.18 18 1 14.5010 16.4171 5.7577 90.000 116.706 90.000 0.128 1747.692 1.68 17 1 15.2896 8.9089 13.7285 90.000 110.838 90.000 0.129 1747.215 1.68 17 1 16.5179 8.9074 13.7281 90.000 120.114 90.000 0.129 1681.476 1.62 17 1 9.2277 15.8534 11.4975 90.000 91.390 90.000 0.129 1351.129 1.30 17 1 9.2431 16.4124 9.1213 90.000 102.457 90.000 0.129 1502.994 1.45 19 4 13.9678 13.0778 8.4649 90.000 103.586 90.000 0.129 1816.115 1.75 18 1 16.6391 8.9235 13.5702 90.000 115.665 90.000 0.129 1784.897 1.72 19 1 10.7872 14.1145 13.3214 90.000 118.356 90.000 0.129 1784.877 1.72 19 2 10.7852 14.1206 12.5370 90.000 110.799 90.000 0.129 1971.851 1.90 18 2 11.1204 13.0583 13.8987 90.000 102.312 90.000 0.129 1501.614 1.45 19 2 16.5424 7.8208 11.9101 90.000 102.960 90.000 0.130 1503.105 1.45 19 2 14.5319 13.0791 8.4649 90.000 110.892 90.000 0.131 1849.106 1.78 19 1 17.1969 8.3808 13.5785 90.000 109.112 90.000 0.131 1814.177 1.75 18 1 14.6499 16.3989 7.6759 90.000 100.332 90.000 0.131 1788.543 1.72 20 1 12.2959 16.4193 10.1050 90.000 118.753 90.000 0.131 1576.362 1.52 18 2 7.1422 16.6109 13.3168 90.000 93.831 90.000 0.132 1860.054 1.79 18 1 15.9062 16.4116 7.5387 90.000 109.060 90.000 0.132 1925.616 1.85 17 1 12.5920 15.4799 10.8051 90.000 113.897 90.000 0.132 1320.015 1.27 18 4 8.8537 15.3168 9.9036 90.000 100.623 90.000 0.133 1779.463 1.71 18 1 9.4301 16.4318 11.4957 90.000 92.608 90.000 0.133 1577.331 1.52 18 1 14.6857 16.6203 7.1425 90.000 115.207 90.000 0.133 1345.820 1.30 18 1 9.2740 16.4589 9.0200 90.000 102.179 90.000 0.133 1851.667 1.78 19 1 12.3182 15.2919 9.8376 90.000 92.243 90.000 0.133 1344.837 1.29 17 4 11.4836 16.4339 7.1274 90.000 91.093 90.000 0.133 1771.230 1.70 17 1 10.0662 15.2758 11.7112 90.000 100.399 90.000 0.133 1998.982 1.92 19 1 13.9872 14.2468 11.6816 90.000 120.825 90.000 0.134 1876.764 1.81 18 1 14.0940 16.4189 9.0691 90.000 116.586 90.000 0.134 1647.780 1.59 18 1 13.3977 9.4185 13.0766 90.000 93.032 90.000 0.134 1880.354 1.81 19 1 16.7061 8.8581 12.8485 90.000 98.528 90.000 0.135 1684.709 1.62 19 1 12.4587 13.1286 10.8857 90.000 108.881 90.000 0.135 1727.227 1.66 20 1 9.5881 15.8032 11.6969 90.000 102.955 90.000 0.135 1646.995 1.59 18 1 15.5414 16.3327 6.5311 90.000 96.553 90.000 0.135 1674.363 1.61 17 1 8.8648 16.4605 11.4835 90.000 92.265 90.000 0.135 1826.118 1.76 19 1 11.8389 16.4611 9.6704 90.000 104.309 90.000 0.136 1808.917 1.74 19 1 11.8566 12.0901 13.3913 90.000 109.552 90.000 0.136 1424.528 1.37 19 6 7.5514 16.4465 11.4937 90.000 93.670 90.000 0.136 1422.663 1.37 19 1 7.5519 16.4231 11.4942 90.000 93.663 90.000 0.136 1349.967 1.30 18 2 7.1614 16.4316 11.4749 90.000 91.259 90.000 0.136 1979.611 1.91 17 1 11.9229 13.4392 13.2875 90.000 111.599 90.000 0.136 1874.168 1.80 19 1 16.3765 9.5300 12.0891 90.000 96.612 90.000 0.136 1510.304 1.45 18 1 13.4974 13.5708 8.4829 90.000 103.592 90.000 0.137 1510.087 1.45 18 1 14.1505 13.5711 8.4831 90.000 112.034 90.000 0.137 1790.817 1.72 17 1 14.2666 11.5745 10.8573 90.000 92.731 90.000 0.138 1785.337 1.72 19 1 12.2775 16.4129 10.0106 90.000 117.743 90.000 0.138 1904.037 1.83 17 1 12.7693 13.0195 11.7160 90.000 102.166 90.000 0.138 1718.088 1.65 17 1 13.5940 13.4193 10.8570 90.000 119.833 90.000 0.138 1767.293 1.70 18 2 14.1347 9.4100 13.3783 90.000 96.692 90.000 0.138 1718.060 1.65 17 1 10.8582 13.4193 12.4809 90.000 109.141 90.000 0.138 1929.631 1.86 18 1 14.2648 11.7645 11.9087 90.000 105.085 90.000 0.139 1936.096 1.86 18 1 16.5284 9.8315 11.9900 90.000 96.435 90.000 0.139 1900.556 1.83 19 2 15.1838 13.0570 9.5901 90.000 91.589 90.000 0.139 1809.782 1.74 20 1 13.2875 12.1424 12.0966 90.000 111.984 90.000 0.139 1606.680 1.55 17 1 11.0460 16.4188 8.9136 90.000 96.344 90.000 0.140 1850.501 1.78 19 1 17.2481 8.3620 13.5752 90.000 109.069 90.000 0.140 1027.500 0.99 17 2 5.4456 16.4177 11.6380 90.000 99.062 90.000 0.140 1940.098 1.87 17 1 12.2900 12.0598 13.6919 90.000 107.054 90.000 0.140 1996.019 1.92 18 1 17.1262 9.1983 13.1939 90.000 106.192 90.000 0.140 1882.388 1.81 17 3 13.4086 14.0212 10.1038 90.000 97.713 90.000 0.140 1872.251 1.80 17 1 16.3160 9.5249 13.7508 90.000 118.823 90.000 0.140 1886.309 1.82 19 1 16.3284 9.5137 12.1945 90.000 95.279 90.000 0.140 1492.335 1.44 17 4 15.3023 8.2227 12.1824 90.000 103.203 90.000 0.141 1994.612 1.92 17 1 11.9796 15.5767 10.7723 90.000 97.125 90.000 0.141 1912.303 1.84 19 1 16.2707 9.4847 12.4481 90.000 95.460 90.000 0.141 1712.300 1.65 17 2 9.6253 13.5731 13.2215 90.000 97.564 90.000 0.141 1556.056 1.50 18 1 15.8779 10.8175 9.0817 90.000 94.006 90.000 0.141 1777.868 1.71 17 1 13.0963 14.3961 10.7221 90.000 118.421 90.000 0.141 1957.360 1.88 18 1 15.1581 12.8310 10.0749 90.000 92.687 90.000 0.142 1475.834 1.42 17 1 17.2505 8.2090 10.4232 90.000 90.909 90.000 0.142 1507.533 1.45 17 1 16.5648 7.8634 11.8750 90.000 102.935 90.000 0.142 1494.875 1.44 18 6 13.1723 9.4183 12.1543 90.000 97.527 90.000 0.142 1517.387 1.46 17 2 13.3625 9.5464 12.0493 90.000 99.175 90.000 0.143 1988.332 1.91 18 1 10.9125 15.8508 12.0605 90.000 107.614 90.000 0.143 1564.086 1.51 17 1 16.5581 16.4142 5.8968 90.000 102.600 90.000 0.143 1501.778 1.45 18 1 13.3145 9.0342 12.5098 90.000 93.603 90.000 0.143 1986.244 1.91 18 1 16.4501 10.0347 12.0578 90.000 93.709 90.000 0.143 1756.563 1.69 17 1 10.8924 16.4022 10.5617 90.000 111.423 90.000 0.144 1965.007 1.89 18 1 14.3452 16.3774 8.4182 90.000 96.507 90.000 0.144 1486.926 1.43 17 1 14.2358 12.4986 9.1431 90.000 113.934 90.000 0.144 1429.523 1.38 19 1 11.4924 16.5075 7.5507 90.000 93.661 90.000 0.144 1940.700 1.87 19 1 15.2770 9.9011 12.8321 90.000 90.931 90.000 0.144 1511.387 1.45 17 1 16.0477 16.3791 5.8415 90.000 100.151 90.000 0.144 1829.225 1.76 17 1 13.4865 11.0846 12.2491 90.000 92.627 90.000 0.144 1551.576 1.49 19 1 16.3499 8.2552 13.3027 90.000 120.214 90.000 0.144 1664.755 1.60 18 1 8.8704 16.4189 11.4447 90.000 92.864 90.000 0.144 1486.992 1.43 17 1 13.4462 12.4961 9.1422 90.000 104.529 90.000 0.144 1843.875 1.77 17 1 16.4031 16.4370 7.0933 90.000 105.393 90.000 0.145 1589.425 1.53 18 1 12.2497 12.8305 11.5891 90.000 119.236 90.000 0.145 1517.030 1.46 17 1 11.3472 15.0926 9.2851 90.000 107.445 90.000 0.145 1981.310 1.91 18 2 15.9173 13.0361 9.5549 90.000 92.101 90.000 0.145 1819.494 1.75 19 1 16.6765 13.2867 8.2218 90.000 92.851 90.000 0.145 1752.041 1.69 17 1 11.5501 16.4097 9.2822 90.000 95.202 90.000 0.145 1429.567 1.38 19 1 13.3417 16.5094 7.5500 90.000 120.725 90.000 0.145 1732.455 1.67 19 1 16.4850 8.1908 13.2571 90.000 104.574 90.000 0.145 1991.087 1.92 18 1 14.7881 12.0489 11.2714 90.000 97.515 90.000 0.146 1649.131 1.59 17 1 14.8085 13.5711 9.2592 90.000 117.595 90.000 0.147 1936.957 1.86 19 1 15.0209 10.2230 12.6216 90.000 92.014 90.000 0.147 1648.999 1.59 17 1 9.2584 13.5714 13.3414 90.000 100.362 90.000 0.147 1943.770 1.87 19 1 16.5942 9.0649 13.2944 90.000 103.595 90.000 0.147 1756.462 1.69 19 1 12.0369 16.4747 9.9239 90.000 116.808 90.000 0.148 1760.971 1.69 19 1 11.1889 13.0280 12.8441 90.000 109.855 90.000 0.148 1721.730 1.66 20 1 9.8390 16.3579 11.8828 90.000 115.808 90.000 0.148 1949.686 1.88 19 1 15.1927 10.0734 13.6994 90.000 111.577 90.000 0.148 1985.512 1.91 17 1 10.5162 16.4208 11.6873 90.000 100.327 90.000 0.148 1407.886 1.36 17 3 9.6786 16.4194 9.5075 90.000 111.279 90.000 0.149 1887.648 1.82 17 1 11.8099 13.9180 11.5176 90.000 94.367 90.000 0.149 1378.671 1.33 18 2 8.7781 16.1469 10.4052 90.000 110.804 90.000 0.149 1756.885 1.69 19 1 11.6492 16.4750 9.9232 90.000 112.705 90.000 0.149 1607.494 1.55 17 1 9.5223 16.4188 11.6461 90.000 118.013 90.000 0.149 1378.724 1.33 18 2 10.9747 16.1462 8.7786 90.000 117.586 90.000 0.149 1534.292 1.48 18 1 8.8961 16.4181 10.5483 90.000 95.207 90.000 0.149 1605.384 1.55 18 1 14.4235 14.4372 8.3683 90.000 112.887 90.000 0.149 1988.201 1.91 19 1 12.8537 15.3543 10.8601 90.000 111.934 90.000 0.150 1787.204 1.72 18 2 12.5359 13.0980 11.3041 90.000 105.657 90.000 0.150 1855.865 1.79 17 1 14.0821 17.1669 7.7283 90.000 96.609 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 9 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 20 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5406 7.1430 16.4192 8.8797 90.000 93.904 90.000 RECIPROCAL CELL : 0.14032 0.06090 0.11288 90.000 86.096 90.000 VOLUME (A**3) : 1039.013 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.015 1.5406 7.1411 16.4070 8.8755 90.000 93.824 90.000 0.008 0.0000 0.0028 0.0070 0.0035 0.000 0.019 0.000 RECIPROCAL CELL : 0.14035 0.06095 0.11292 90.000 86.176 90.000 VOLUME (A**3) : 1037.564 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 10.765 10.780 10.776 0.005 1 1 0 13.522 13.537 13.537 0.000 0 2 1 14.690 14.705 14.707 -0.002 1 0 -1 15.398 15.413 15.420 -0.007 1 1 -1 16.336 16.351 16.343 0.008 1 2 0 16.453 16.468 16.465 0.003 1 1 1 17.312 17.327 17.335 -0.008 1 2 -1 18.828 18.843 18.850 -0.007 1 2 1 19.699 19.714 19.720 -0.006 0 0 2 20.031 20.046 20.037 0.010 0 1 2 20.752 20.767 20.761 0.006 0 4 0 21.641 21.656 21.648 0.008 1 3 -1 22.414 22.429 22.433 -0.004 0 2 2 22.788 22.803 22.803 0.000 1 3 1 23.152 23.167 23.174 -0.007 1 1 -2 23.528 23.543 23.550 -0.007 0 4 1 23.872 23.887 23.888 -0.001 2 0 0 24.970 24.985 24.974 0.012 1 2 -2 25.365 25.380 25.380 0.000 2 1 0 25.549 25.564 25.565 -0.001 M(20) = 52.46 F(20) = 127.11 ( 0.0051, 31) Final Rp on the .prf = 7.8310087E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.140 1027.500 1.00 17 2 5.4456 16.4177 11.6380 90.000 99.062 90.000 0.029 1039.013 1.01 20 9 7.1430 16.4192 8.8797 90.000 93.904 90.000 0.122 1039.380 1.01 17 1 5.5120 16.4292 11.8604 90.000 104.597 90.000 0.122 1039.616 1.01 17 3 11.7523 16.4336 5.5114 90.000 102.396 90.000 0.127 1224.203 1.19 18 2 5.7594 16.4129 12.9728 90.000 93.353 90.000 0.127 1224.221 1.19 18 1 13.8822 16.4121 5.7600 90.000 111.115 90.000 0.128 1224.496 1.19 18 1 14.5010 16.4171 5.7577 90.000 116.706 90.000 0.132 1320.015 1.28 18 4 8.8537 15.3168 9.9036 90.000 100.623 90.000 0.133 1344.837 1.31 17 4 11.4836 16.4339 7.1274 90.000 91.093 90.000 0.097 1345.302 1.31 17 4 9.0648 16.4195 9.2483 90.000 102.226 90.000 0.133 1345.820 1.31 18 1 9.2740 16.4589 9.0200 90.000 102.179 90.000 0.136 1349.967 1.31 18 2 7.1614 16.4316 11.4749 90.000 91.259 90.000 0.129 1351.129 1.31 17 1 9.2431 16.4124 9.1213 90.000 102.457 90.000 0.089 1354.613 1.32 18 3 15.3188 16.4217 5.7505 90.000 110.543 90.000 0.089 1354.640 1.32 18 2 15.6000 16.4211 5.7501 90.000 113.125 90.000 0.088 1354.768 1.32 18 3 14.3509 16.4215 5.7507 90.000 91.500 90.000 0.149 1378.671 1.34 18 2 8.7781 16.1469 10.4052 90.000 110.804 90.000 0.149 1378.724 1.34 18 2 10.9747 16.1462 8.7786 90.000 117.586 90.000 0.126 1379.591 1.34 17 3 16.6558 8.8594 9.4839 90.000 99.659 90.000 0.148 1407.886 1.37 17 3 9.6786 16.4194 9.5075 90.000 111.279 90.000 0.136 1422.663 1.38 19 1 7.5519 16.4231 11.4942 90.000 93.663 90.000 0.136 1424.528 1.39 19 6 7.5514 16.4465 11.4937 90.000 93.670 90.000 0.144 1429.523 1.39 19 1 11.4924 16.5075 7.5507 90.000 93.661 90.000 0.145 1429.567 1.39 19 1 13.3417 16.5094 7.5500 90.000 120.725 90.000 0.142 1475.834 1.44 17 1 17.2505 8.2090 10.4232 90.000 90.909 90.000 0.123 1483.027 1.44 20 2 16.2257 8.1903 11.1957 90.000 94.612 90.000 0.108 1485.125 1.45 20 2 16.2189 8.2081 11.1910 90.000 94.544 90.000 0.144 1486.926 1.45 17 1 14.2358 12.4986 9.1431 90.000 113.934 90.000 0.144 1486.992 1.45 17 1 13.4462 12.4961 9.1422 90.000 104.529 90.000 0.140 1492.335 1.45 17 4 15.3023 8.2227 12.1824 90.000 103.203 90.000 0.142 1494.875 1.45 18 6 13.1723 9.4183 12.1543 90.000 97.527 90.000 0.129 1501.614 1.46 19 2 16.5424 7.8208 11.9101 90.000 102.960 90.000 0.143 1501.778 1.46 18 1 13.3145 9.0342 12.5098 90.000 93.603 90.000 0.117 1502.042 1.46 17 2 9.3192 16.4183 10.3265 90.000 108.075 90.000 0.129 1502.994 1.46 19 4 13.9678 13.0778 8.4649 90.000 103.586 90.000 0.130 1503.105 1.46 19 2 14.5319 13.0791 8.4649 90.000 110.892 90.000 0.142 1507.533 1.47 17 1 16.5648 7.8634 11.8750 90.000 102.935 90.000 0.137 1510.087 1.47 18 1 14.1505 13.5711 8.4831 90.000 112.034 90.000 0.136 1510.304 1.47 18 1 13.4974 13.5708 8.4829 90.000 103.592 90.000 0.144 1511.387 1.47 17 1 16.0477 16.3791 5.8415 90.000 100.151 90.000 0.145 1517.030 1.48 17 1 11.3472 15.0926 9.2851 90.000 107.445 90.000 0.142 1517.387 1.48 17 2 13.3625 9.5464 12.0493 90.000 99.175 90.000 0.127 1524.856 1.48 17 1 10.4842 16.4188 9.4464 90.000 110.324 90.000 0.149 1534.292 1.49 18 1 8.8961 16.4181 10.5483 90.000 95.207 90.000 0.144 1551.576 1.51 19 1 16.3499 8.2552 13.3027 90.000 120.214 90.000 0.099 1555.010 1.51 19 1 8.3823 15.3384 12.3551 90.000 101.789 90.000 0.100 1555.308 1.51 19 1 13.4391 15.3462 8.3809 90.000 115.866 90.000 0.141 1556.056 1.51 18 1 15.8779 10.8175 9.0817 90.000 94.006 90.000 0.143 1564.086 1.52 17 1 16.5581 16.4142 5.8968 90.000 102.600 90.000 0.124 1571.891 1.53 20 1 16.6607 8.2015 11.7869 90.000 102.584 90.000 0.114 1573.378 1.53 18 1 11.2028 16.4116 9.1047 90.000 109.963 90.000 0.131 1576.362 1.53 18 2 7.1422 16.6109 13.3168 90.000 93.831 90.000 0.133 1577.331 1.54 18 1 14.6857 16.6203 7.1425 90.000 115.207 90.000 0.145 1589.425 1.55 18 1 12.2497 12.8305 11.5891 90.000 119.236 90.000 0.115 1593.408 1.55 17 1 9.4936 16.4199 11.6332 90.000 118.518 90.000 0.149 1605.384 1.56 18 1 14.4235 14.4372 8.3683 90.000 112.887 90.000 0.139 1606.680 1.56 17 1 11.0460 16.4188 8.9136 90.000 96.344 90.000 0.149 1607.494 1.56 17 1 9.5223 16.4188 11.6461 90.000 118.013 90.000 0.099 1626.433 1.58 19 2 9.1972 16.4141 11.5827 90.000 111.542 90.000 0.118 1639.844 1.60 17 1 14.7764 10.5418 10.5834 90.000 95.905 90.000 0.104 1641.873 1.60 19 1 13.3045 9.4189 13.1290 90.000 93.667 90.000 0.135 1646.995 1.60 18 1 15.5414 16.3327 6.5311 90.000 96.553 90.000 0.134 1647.780 1.60 18 1 13.3977 9.4185 13.0766 90.000 93.032 90.000 0.147 1648.999 1.60 17 1 9.2584 13.5714 13.3414 90.000 100.362 90.000 0.146 1649.131 1.60 17 1 14.8085 13.5711 9.2592 90.000 117.595 90.000 0.144 1664.755 1.62 18 1 8.8704 16.4189 11.4447 90.000 92.864 90.000 0.105 1673.332 1.63 17 1 11.5076 16.4136 8.8643 90.000 91.958 90.000 0.135 1674.363 1.63 17 1 8.8648 16.4605 11.4835 90.000 92.265 90.000 0.129 1681.476 1.64 17 1 9.2277 15.8534 11.4975 90.000 91.390 90.000 0.096 1683.158 1.64 19 1 13.2877 11.9956 11.5010 90.000 113.341 90.000 0.095 1683.313 1.64 19 2 11.5019 11.9960 13.7012 90.000 117.072 90.000 0.135 1684.709 1.64 19 1 12.4587 13.1286 10.8857 90.000 108.881 90.000 0.095 1688.877 1.64 18 2 11.6102 16.4182 8.9458 90.000 97.945 90.000 0.090 1697.783 1.65 18 1 11.6714 16.4199 9.8438 90.000 115.847 90.000 0.141 1712.300 1.67 17 2 9.6253 13.5731 13.2215 90.000 97.564 90.000 0.106 1713.524 1.67 19 1 11.6693 16.3952 9.0833 90.000 99.591 90.000 0.118 1713.614 1.67 19 1 9.0825 16.4439 11.6371 90.000 99.612 90.000 0.068 1714.688 1.67 19 1 13.2026 16.4193 9.0820 90.000 119.431 90.000 0.138 1718.060 1.67 17 1 10.8582 13.4193 12.4809 90.000 109.141 90.000 0.138 1718.088 1.67 17 1 13.5940 13.4193 10.8570 90.000 119.833 90.000 0.148 1721.730 1.68 20 1 9.8390 16.3579 11.8828 90.000 115.808 90.000 0.115 1722.440 1.68 19 2 16.3722 8.1996 13.2749 90.000 104.867 90.000 0.068 1723.823 1.68 19 1 11.7803 16.3929 9.1339 90.000 102.235 90.000 0.135 1727.227 1.68 20 1 9.5881 15.8032 11.6969 90.000 102.955 90.000 0.145 1732.455 1.69 19 1 16.4850 8.1908 13.2571 90.000 104.574 90.000 0.129 1747.215 1.70 17 1 16.5179 8.9074 13.7281 90.000 120.114 90.000 0.119 1747.316 1.70 17 1 14.8976 16.4545 7.4567 90.000 107.075 90.000 0.128 1747.692 1.70 17 1 15.2896 8.9089 13.7285 90.000 110.838 90.000 0.145 1752.041 1.71 17 1 11.5501 16.4097 9.2822 90.000 95.202 90.000 0.120 1754.066 1.71 18 1 14.6116 16.4460 7.4584 90.000 101.852 90.000 0.147 1756.462 1.71 19 1 12.0369 16.4747 9.9239 90.000 116.808 90.000 0.143 1756.563 1.71 17 1 10.8924 16.4022 10.5617 90.000 111.423 90.000 0.149 1756.885 1.71 19 1 11.6492 16.4750 9.9232 90.000 112.705 90.000 0.148 1760.971 1.71 19 1 11.1889 13.0280 12.8441 90.000 109.855 90.000 0.114 1766.903 1.72 19 1 9.9727 16.4218 11.6504 90.000 112.171 90.000 0.138 1767.293 1.72 18 2 14.1347 9.4100 13.3783 90.000 96.692 90.000 0.133 1771.230 1.72 17 1 10.0662 15.2758 11.7112 90.000 100.399 90.000 0.141 1777.868 1.73 17 1 13.0963 14.3961 10.7221 90.000 118.421 90.000 0.124 1778.388 1.73 18 1 15.0295 16.3918 7.6006 90.000 108.243 90.000 0.133 1779.463 1.73 18 1 9.4301 16.4318 11.4957 90.000 92.608 90.000 0.112 1783.389 1.74 18 2 11.4671 14.8760 11.6911 90.000 116.589 90.000 0.129 1784.877 1.74 19 2 10.7852 14.1206 12.5370 90.000 110.799 90.000 0.129 1784.897 1.74 19 1 10.7872 14.1145 13.3214 90.000 118.356 90.000 0.138 1785.337 1.74 19 1 12.2775 16.4129 10.0106 90.000 117.743 90.000 0.150 1787.204 1.74 18 2 12.5359 13.0980 11.3041 90.000 105.657 90.000 0.131 1788.543 1.74 20 1 12.2959 16.4193 10.1050 90.000 118.753 90.000 0.137 1790.817 1.74 17 1 14.2666 11.5745 10.8573 90.000 92.731 90.000 0.118 1804.928 1.76 20 1 12.1335 12.1133 13.2189 90.000 111.721 90.000 0.136 1808.917 1.76 19 1 11.8566 12.0901 13.3913 90.000 109.552 90.000 0.139 1809.782 1.76 20 1 13.2875 12.1424 12.0966 90.000 111.984 90.000 0.131 1814.177 1.77 18 1 14.6499 16.3989 7.6759 90.000 100.332 90.000 0.129 1816.115 1.77 18 1 16.6391 8.9235 13.5702 90.000 115.665 90.000 0.145 1819.494 1.77 19 1 16.6765 13.2867 8.2218 90.000 92.851 90.000 0.125 1825.723 1.78 18 2 14.7614 10.2230 12.8457 90.000 109.639 90.000 0.135 1826.118 1.78 19 1 11.8389 16.4611 9.6704 90.000 104.309 90.000 0.144 1829.225 1.78 17 1 13.4865 11.0846 12.2491 90.000 92.627 90.000 0.126 1829.246 1.78 19 1 10.4103 15.2505 12.1272 90.000 108.178 90.000 0.126 1829.397 1.78 19 1 10.4109 15.2506 13.2925 90.000 119.910 90.000 0.144 1843.875 1.79 17 1 16.4031 16.4370 7.0933 90.000 105.393 90.000 0.131 1849.106 1.80 19 1 17.1969 8.3808 13.5785 90.000 109.112 90.000 0.140 1850.501 1.80 19 1 17.2481 8.3620 13.5752 90.000 109.069 90.000 0.133 1851.667 1.80 19 1 12.3182 15.2919 9.8376 90.000 92.243 90.000 0.150 1855.865 1.81 17 1 14.0821 17.1669 7.7283 90.000 96.609 90.000 0.132 1860.054 1.81 18 1 15.9062 16.4116 7.5387 90.000 109.060 90.000 0.119 1866.707 1.82 19 1 8.9392 16.4691 12.9731 90.000 102.211 90.000 0.140 1872.251 1.82 17 1 16.3160 9.5249 13.7508 90.000 118.823 90.000 0.136 1874.168 1.82 19 1 16.3765 9.5300 12.0891 90.000 96.612 90.000 0.134 1876.764 1.83 18 1 14.0940 16.4189 9.0691 90.000 116.586 90.000 0.134 1880.354 1.83 19 1 16.7061 8.8581 12.8485 90.000 98.528 90.000 0.140 1882.388 1.83 17 3 13.4086 14.0212 10.1038 90.000 97.713 90.000 0.140 1886.309 1.84 19 1 16.3284 9.5137 12.1945 90.000 95.279 90.000 0.149 1887.648 1.84 17 1 11.8099 13.9180 11.5176 90.000 94.367 90.000 0.124 1893.746 1.84 19 1 11.9594 16.4212 10.0320 90.000 106.010 90.000 0.122 1896.871 1.85 18 1 10.0524 16.4222 13.3246 90.000 120.419 90.000 0.139 1900.556 1.85 19 2 15.1838 13.0570 9.5901 90.000 91.589 90.000 0.125 1901.057 1.85 17 2 14.1372 11.3708 11.8341 90.000 92.120 90.000 0.126 1901.295 1.85 18 1 17.2131 16.5089 6.6946 90.000 91.949 90.000 0.138 1904.037 1.85 17 1 12.7693 13.0195 11.7160 90.000 102.166 90.000 0.091 1906.897 1.86 19 1 10.8591 15.2391 12.8485 90.000 116.253 90.000 0.121 1908.440 1.86 18 2 14.6334 12.0794 12.1266 90.000 117.086 90.000 0.121 1909.536 1.86 18 2 12.1542 12.2450 12.9410 90.000 97.496 90.000 0.141 1912.303 1.86 19 1 16.2707 9.4847 12.4481 90.000 95.460 90.000 0.102 1915.385 1.86 19 1 10.8571 15.3156 12.6233 90.000 114.145 90.000 0.103 1920.758 1.87 18 1 14.6209 16.4271 8.9794 90.000 117.050 90.000 0.117 1921.656 1.87 18 1 13.2386 16.4270 8.9778 90.000 100.182 90.000 0.097 1921.802 1.87 18 1 10.8282 15.4136 12.6055 90.000 114.012 90.000 0.095 1921.826 1.87 18 3 12.8489 15.4128 10.8281 90.000 116.335 90.000 0.132 1925.616 1.87 17 1 12.5920 15.4799 10.8051 90.000 113.897 90.000 0.111 1927.548 1.88 17 1 13.3238 16.4224 10.1766 90.000 120.044 90.000 0.138 1929.631 1.88 18 1 14.2648 11.7645 11.9087 90.000 105.085 90.000 0.139 1936.096 1.88 18 1 16.5284 9.8315 11.9900 90.000 96.435 90.000 0.147 1936.957 1.89 19 1 15.0209 10.2230 12.6216 90.000 92.014 90.000 0.140 1940.098 1.89 17 1 12.2900 12.0598 13.6919 90.000 107.054 90.000 0.144 1940.700 1.89 19 1 15.2770 9.9011 12.8321 90.000 90.931 90.000 0.123 1940.839 1.89 18 1 15.5628 9.7193 13.0128 90.000 99.582 90.000 0.147 1943.770 1.89 19 1 16.5942 9.0649 13.2944 90.000 103.595 90.000 0.123 1943.990 1.89 20 1 16.3136 9.4627 12.6343 90.000 94.630 90.000 0.148 1949.686 1.90 19 1 15.1927 10.0734 13.6994 90.000 111.577 90.000 0.141 1957.360 1.90 18 1 15.1581 12.8310 10.0749 90.000 92.687 90.000 0.099 1960.277 1.91 17 1 13.3957 12.0343 12.4403 90.000 102.188 90.000 0.144 1965.007 1.91 18 1 14.3452 16.3774 8.4182 90.000 96.507 90.000 0.129 1971.851 1.92 18 2 11.1204 13.0583 13.8987 90.000 102.312 90.000 0.089 1976.552 1.92 19 2 13.5071 12.1619 12.5752 90.000 106.899 90.000 0.136 1979.611 1.93 17 1 11.9229 13.4392 13.2875 90.000 111.599 90.000 0.145 1981.310 1.93 18 2 15.9173 13.0361 9.5549 90.000 92.101 90.000 0.124 1981.506 1.93 17 1 15.1303 10.2073 13.0011 90.000 99.299 90.000 0.148 1985.512 1.93 17 1 10.5162 16.4208 11.6873 90.000 100.327 90.000 0.143 1986.244 1.93 18 1 16.4501 10.0347 12.0578 90.000 93.709 90.000 0.124 1986.684 1.93 19 1 10.6498 16.4165 11.9033 90.000 107.322 90.000 0.149 1988.201 1.93 19 1 12.8537 15.3543 10.8601 90.000 111.934 90.000 0.143 1988.332 1.94 18 1 10.9125 15.8508 12.0605 90.000 107.614 90.000 0.119 1990.355 1.94 19 1 13.6884 16.4125 8.9321 90.000 97.319 90.000 0.145 1991.087 1.94 18 1 14.7881 12.0489 11.2714 90.000 97.515 90.000 0.141 1994.612 1.94 17 1 11.9796 15.5767 10.7723 90.000 97.125 90.000 0.140 1996.019 1.94 18 1 17.1262 9.1983 13.1939 90.000 106.192 90.000 0.133 1998.982 1.95 19 1 13.9872 14.2468 11.6816 90.000 120.825 90.000 0.116 2001.676 1.95 18 1 11.6985 14.2448 12.8313 90.000 110.589 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.029 1039.013 1.00 20 9 7.1430 16.4192 8.8797 90.000 93.904 90.000 0.136 1424.528 1.37 19 6 7.5514 16.4465 11.4937 90.000 93.670 90.000 0.142 1494.875 1.44 18 6 13.1723 9.4183 12.1543 90.000 97.527 90.000 0.097 1345.302 1.29 17 4 9.0648 16.4195 9.2483 90.000 102.226 90.000 0.129 1502.994 1.45 19 4 13.9678 13.0778 8.4649 90.000 103.586 90.000 0.133 1344.837 1.29 17 4 11.4836 16.4339 7.1274 90.000 91.093 90.000 0.132 1320.015 1.27 18 4 8.8537 15.3168 9.9036 90.000 100.623 90.000 0.140 1492.335 1.44 17 4 15.3023 8.2227 12.1824 90.000 103.203 90.000 0.126 1379.591 1.33 17 3 16.6558 8.8594 9.4839 90.000 99.659 90.000 0.140 1882.388 1.81 17 3 13.4086 14.0212 10.1038 90.000 97.713 90.000 0.088 1354.768 1.30 18 3 14.3509 16.4215 5.7507 90.000 91.500 90.000 0.148 1407.886 1.36 17 3 9.6786 16.4194 9.5075 90.000 111.279 90.000 0.089 1354.613 1.30 18 3 15.3188 16.4217 5.7505 90.000 110.543 90.000 0.122 1039.616 1.00 17 3 11.7523 16.4336 5.5114 90.000 102.396 90.000 0.095 1921.826 1.85 18 3 12.8489 15.4128 10.8281 90.000 116.335 90.000 0.121 1909.536 1.84 18 2 12.1542 12.2450 12.9410 90.000 97.496 90.000 0.117 1502.042 1.45 17 2 9.3192 16.4183 10.3265 90.000 108.075 90.000 0.130 1503.105 1.45 19 2 14.5319 13.0791 8.4649 90.000 110.892 90.000 0.140 1027.500 0.99 17 2 5.4456 16.4177 11.6380 90.000 99.062 90.000 0.149 1378.671 1.33 18 2 8.7781 16.1469 10.4052 90.000 110.804 90.000 0.129 1501.614 1.45 19 2 16.5424 7.8208 11.9101 90.000 102.960 90.000 0.138 1767.293 1.70 18 2 14.1347 9.4100 13.3783 90.000 96.692 90.000 0.129 1784.877 1.72 19 2 10.7852 14.1206 12.5370 90.000 110.799 90.000 0.145 1981.310 1.91 18 2 15.9173 13.0361 9.5549 90.000 92.101 90.000 0.136 1349.967 1.30 18 2 7.1614 16.4316 11.4749 90.000 91.259 90.000 0.089 1354.640 1.30 18 2 15.6000 16.4211 5.7501 90.000 113.125 90.000 0.112 1783.389 1.72 18 2 11.4671 14.8760 11.6911 90.000 116.589 90.000 0.123 1483.027 1.43 20 2 16.2257 8.1903 11.1957 90.000 94.612 90.000 0.108 1485.125 1.43 20 2 16.2189 8.2081 11.1910 90.000 94.544 90.000 0.127 1224.203 1.18 18 2 5.7594 16.4129 12.9728 90.000 93.353 90.000 0.149 1378.724 1.33 18 2 10.9747 16.1462 8.7786 90.000 117.586 90.000 0.142 1517.387 1.46 17 2 13.3625 9.5464 12.0493 90.000 99.175 90.000 0.131 1576.362 1.52 18 2 7.1422 16.6109 13.3168 90.000 93.831 90.000 0.095 1683.313 1.62 19 2 11.5019 11.9960 13.7012 90.000 117.072 90.000 0.115 1722.440 1.66 19 2 16.3722 8.1996 13.2749 90.000 104.867 90.000 0.129 1971.851 1.90 18 2 11.1204 13.0583 13.8987 90.000 102.312 90.000 0.139 1900.556 1.83 19 2 15.1838 13.0570 9.5901 90.000 91.589 90.000 0.099 1626.433 1.57 19 2 9.1972 16.4141 11.5827 90.000 111.542 90.000 0.125 1901.057 1.83 17 2 14.1372 11.3708 11.8341 90.000 92.120 90.000 0.150 1787.204 1.72 18 2 12.5359 13.0980 11.3041 90.000 105.657 90.000 0.089 1976.552 1.90 19 2 13.5071 12.1619 12.5752 90.000 106.899 90.000 0.095 1688.877 1.63 18 2 11.6102 16.4182 8.9458 90.000 97.945 90.000 0.121 1908.440 1.84 18 2 14.6334 12.0794 12.1266 90.000 117.086 90.000 0.125 1825.723 1.76 18 2 14.7614 10.2230 12.8457 90.000 109.639 90.000 0.141 1712.300 1.65 17 2 9.6253 13.5731 13.2215 90.000 97.564 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.089 1039.013 1.00 20 9 7.1430 16.4192 8.8797 90.000 93.904 90.000 0.243 1906.897 1.84 18 1 10.8591 15.2391 12.8485 90.000 116.253 90.000 0.152 1626.433 1.57 18 2 9.1972 16.4141 11.5827 90.000 111.542 90.000 0.236 1901.295 1.83 17 1 17.2131 16.5089 6.6946 90.000 91.949 90.000 0.188 1990.355 1.92 17 1 13.6884 16.4125 8.9321 90.000 97.319 90.000 0.179 1788.543 1.72 17 1 12.2959 16.4193 10.1050 90.000 118.753 90.000 0.171 1927.548 1.86 17 1 13.3238 16.4224 10.1766 90.000 120.044 90.000 0.098 1714.688 1.65 17 1 13.2026 16.4193 9.0820 90.000 119.431 90.000 0.181 1896.871 1.83 17 1 10.0524 16.4222 13.3246 90.000 120.419 90.000 0.206 1722.440 1.66 17 2 16.3722 8.1996 13.2749 90.000 104.867 90.000 0.105 1766.903 1.70 17 1 9.9727 16.4218 11.6504 90.000 112.171 90.000 0.188 1893.746 1.82 17 1 11.9594 16.4212 10.0320 90.000 106.010 90.000 0.161 1976.552 1.90 17 2 13.5071 12.1619 12.5752 90.000 106.899 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 16-Feb-2004 9 hour 33 min 49 Sec