++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 17:32:35 on 04-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh080 in Cc CELL 0.71073 8.4447 19.2810 7.3108 90.000 117.051 90.000 ZERR 4.00 0.0003 0.0012 0.0005 0.000 0.004 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O UNIT 44 52 4 12 V = 1060.14 At vol = 17.7 F(000) = 440.0 mu = 0.09 mm-1 Max single Patterson vector = 24.6 cell wt = 828.90 rho = 1.298 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6080 Reflections read, of which 79 rejected Maximum h, k, l and 2-Theta = 10. 24. 9. 55.03 1220 Unique reflections, of which 1163 observed R(int) = 0.0348 R(sigma) = 0.0297 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 3. 8. 24. 34. 45. 49. 40. 51. 66. 98. 138. 195. 305. N(measured) 3. 8. 24. 34. 45. 49. 40. 51. 69. 98. 139. 201. 331. N(theory) 4. 9. 24. 34. 45. 49. 40. 51. 69. 98. 139. 201. 332. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 5126 / 6100 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 341 282 220 181 146 121 97 80 62 51 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.809 0.948 0.876 0.830 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh080 in Cc ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 162 mtpr 40 mnqr 10 TREF np 256. nE 221 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -23 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 143 Reflections and 1705. unique TPR for phase annealing 143 Phases refined using 1706. unique TPR 143 Reflections and 1706. unique TPR for R(alpha) 0.0 seconds elapsed time 500 Unique negative quartets found, 500 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 2352 / 16421 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 0 1.837 0.02 0 16 0 1.751 0.01 0 18 0 1.613 0.00 0 12 0 1.315 0.33 Expected value of Sigma-1 = 0.959 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 3 2 3.209 random phase -2 4 4 2.870 random phase -6 6 2 2.765 random phase 0 4 0 1.837 180 sigma-1 = 0.016 -1 3 1 1.651 random phase -2 2 4 1.856 random phase 0 2 1 1.373 random phase 0 16 0 1.751 180 sigma-1 = 0.007 0 18 0 1.613 180 sigma-1 = 0.001 -1 7 4 1.713 random phase 1 5 1 1.528 random phase 0 4 2 1.220 random phase 1 3 2 1.233 random phase 2 10 1 1.262 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 307 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6424 / 46528 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh080 in Cc Phase annealing cycle: 1 Beta = 0.13379 Ralpha 0.056 0.057 0.065 0.066 0.051 0.051 0.057 0.061 0.096 0.098 0.208 0.077 0.093 0.070 0.078 0.062 0.051 0.042 0.051 0.058 Nqual -0.199-0.304-0.323-0.443-0.499-0.354-0.336-0.418 0.141-0.024-0.231-0.218-0.221-0.168-0.176-0.256-0.343-0.628-0.492-0.267 Mabs 1.125 1.109 1.069 1.080 1.103 1.092 1.133 1.033 1.092 1.004 0.766 0.962 0.960 1.049 1.015 1.115 1.123 1.105 1.113 1.081 Phase annealing cycle: 2 Beta = 0.14866 Ralpha 0.040 0.058 0.072 0.050 0.031 0.046 0.047 0.059 0.052 0.116 0.215 0.059 0.111 0.066 0.056 0.034 0.034 0.032 0.031 0.062 Nqual -0.668-0.502-0.592-0.660-0.769-0.712-0.722-0.727-0.472-0.378-0.570-0.457-0.475-0.530-0.520-0.729-0.716-0.731-0.777-0.453 Mabs 1.049 1.029 0.944 0.997 1.050 1.023 1.021 0.969 1.016 0.919 0.752 0.995 0.907 0.984 0.985 1.048 1.056 1.024 1.050 0.994 Phase annealing cycle: 3 Beta = 0.16517 Ralpha 0.032 0.044 0.072 0.044 0.027 0.039 0.039 0.041 0.037 0.116 0.218 0.045 0.110 0.065 0.068 0.029 0.032 0.030 0.032 0.060 Nqual -0.798-0.521-0.668-0.614-0.773-0.720-0.755-0.757-0.674-0.363-0.574-0.504-0.450-0.580-0.522-0.779-0.775-0.782-0.766-0.549 Mabs 1.072 1.059 0.952 1.046 1.053 1.051 1.058 1.005 1.060 0.922 0.758 1.055 0.902 0.985 0.986 1.046 1.065 1.043 1.041 0.997 Phase annealing cycle: 4 Beta = 0.18353 Ralpha 0.028 0.051 0.061 0.038 0.027 0.034 0.030 0.031 0.030 0.119 0.200 0.046 0.110 0.070 0.068 0.030 0.032 0.024 0.033 0.063 Nqual -0.792-0.541-0.697-0.688-0.772-0.756-0.800-0.781-0.763-0.485-0.646-0.501-0.476-0.567-0.559-0.766-0.765-0.787-0.742-0.625 Mabs 1.055 1.061 0.984 1.062 1.048 1.059 1.051 1.045 1.072 0.915 0.786 1.074 0.939 0.990 0.991 1.060 1.066 1.050 1.058 1.017 Phase annealing cycle: 5 Beta = 0.20392 Ralpha 0.030 0.047 0.059 0.032 0.028 0.034 0.033 0.027 0.028 0.117 0.105 0.043 0.098 0.076 0.066 0.030 0.035 0.031 0.033 0.060 Nqual -0.773-0.547-0.707-0.808-0.765-0.771-0.800-0.771-0.797-0.426-0.622-0.491-0.470-0.630-0.571-0.742-0.753-0.799-0.793-0.576 Mabs 1.074 1.067 1.014 1.070 1.068 1.063 1.063 1.052 1.091 0.926 0.881 1.090 0.947 0.997 0.997 1.088 1.080 1.040 1.083 1.039 Phase annealing cycle: 6 Beta = 0.22658 Ralpha 0.028 0.043 0.045 0.030 0.027 0.027 0.032 0.026 0.029 0.100 0.084 0.040 0.082 0.065 0.067 0.032 0.033 0.027 0.033 0.060 Nqual -0.795-0.586-0.649-0.766-0.730-0.777-0.785-0.763-0.797-0.527-0.617-0.566-0.529-0.689-0.604-0.773-0.753-0.777-0.763-0.722 Mabs 1.084 1.057 1.022 1.059 1.076 1.076 1.071 1.070 1.080 0.944 0.944 1.091 0.961 1.008 1.002 1.078 1.090 1.065 1.066 1.019 Phase annealing cycle: 7 Beta = 0.25175 Ralpha 0.026 0.041 0.037 0.027 0.028 0.029 0.034 0.031 0.032 0.084 0.061 0.044 0.099 0.047 0.066 0.031 0.031 0.033 0.040 0.062 Nqual -0.819-0.640-0.702-0.757-0.773-0.774-0.781-0.783-0.762-0.565-0.610-0.575-0.541-0.726-0.607-0.772-0.763-0.793-0.764-0.722 Mabs 1.093 1.079 1.072 1.073 1.085 1.071 1.079 1.076 1.094 0.965 1.025 1.094 0.950 1.028 1.019 1.086 1.085 1.070 1.071 1.035 Phase annealing cycle: 8 Beta = 0.27972 Ralpha 0.029 0.047 0.037 0.026 0.029 0.028 0.031 0.034 0.029 0.070 0.051 0.050 0.096 0.042 0.069 0.032 0.030 0.030 0.032 0.063 Nqual -0.787-0.653-0.776-0.785-0.762-0.773-0.814-0.788-0.795-0.525-0.529-0.508-0.552-0.716-0.577-0.789-0.773-0.791-0.754-0.747 Mabs 1.098 1.087 1.086 1.085 1.081 1.084 1.090 1.087 1.084 0.989 1.088 1.099 0.965 1.078 1.016 1.083 1.086 1.074 1.091 1.019 Phase annealing cycle: 9 Beta = 0.31080 Ralpha 0.030 0.043 0.036 0.027 0.029 0.029 0.027 0.035 0.028 0.059 0.049 0.052 0.079 0.038 0.073 0.030 0.029 0.028 0.029 0.056 Nqual -0.791-0.707-0.750-0.786-0.774-0.770-0.809-0.764-0.808-0.588-0.640-0.561-0.638-0.732-0.614-0.771-0.764-0.765-0.785-0.775 Mabs 1.088 1.098 1.090 1.084 1.073 1.097 1.085 1.089 1.073 1.015 1.088 1.105 0.994 1.094 1.012 1.082 1.089 1.079 1.078 1.029 Phase annealing cycle: 10 Beta = 0.34534 Ralpha 0.030 0.039 0.036 0.030 0.030 0.027 0.031 0.029 0.027 0.060 0.048 0.051 0.067 0.039 0.078 0.031 0.030 0.029 0.033 0.043 Nqual -0.767-0.713-0.773-0.742-0.773-0.787-0.796-0.799-0.797-0.562-0.610-0.528-0.682-0.711-0.628-0.787-0.789-0.795-0.797-0.764 Mabs 1.095 1.101 1.088 1.100 1.078 1.093 1.086 1.082 1.073 1.012 1.090 1.098 1.009 1.093 1.012 1.092 1.106 1.084 1.071 1.059 Phase refinement cycle: 1 Ralpha 0.031 0.035 0.033 0.030 0.031 0.029 0.030 0.034 0.026 0.060 0.043 0.053 0.042 0.041 0.064 0.034 0.031 0.029 0.029 0.040 Nqual -0.807-0.790-0.796-0.809-0.790-0.814-0.829-0.796-0.813-0.665-0.767-0.583-0.783-0.785-0.713-0.775-0.815-0.782-0.808-0.795 Mabs 1.107 1.096 1.087 1.100 1.091 1.096 1.082 1.089 1.085 1.030 1.097 1.086 1.056 1.094 1.028 1.098 1.100 1.094 1.084 1.061 Phase refinement cycle: 2 Ralpha 0.034 0.036 0.032 0.028 0.034 0.033 0.032 0.036 0.031 0.061 0.040 0.050 0.036 0.043 0.064 0.033 0.032 0.033 0.034 0.038 Nqual -0.777-0.769-0.816-0.832-0.806-0.805-0.821-0.815-0.820-0.659-0.795-0.556-0.782-0.779-0.747-0.792-0.829-0.810-0.785-0.813 Mabs 1.107 1.117 1.082 1.112 1.108 1.106 1.100 1.105 1.101 1.023 1.109 1.109 1.095 1.114 1.029 1.104 1.102 1.100 1.107 1.089 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.035 -0.783 1.000 1.101 0.035 ---- 810089. 0.034 -0.819 1.000 1.101 0.034 ---- 1953293. 0.035 -0.834 1.000 1.097 0.035 ---- 1377857. 0.034 -0.827 1.000 1.108 0.034 ---- 597829. 0.034 -0.811 1.000 1.098 0.034 ---- 891993. 0.033 -0.810 1.000 1.100 0.033 ---- 265661. 0.032 -0.818 1.000 1.093 0.032 ---- 1328305. 0.033 -0.823 1.000 1.095 0.033 ---- 350069. 0.029 -0.817 1.000 1.103 0.029 ---- 1750345. 0.059 -0.620 0.097 1.025 0.076 --++ 363117. 0.038 -0.802 1.000 1.103 0.038 ---- 1815585. 0.049 -0.570 1.000 1.101 0.081 ---- 689317. 0.035 -0.796 1.000 1.099 0.035 ---- 1349433. 0.039 -0.792 1.000 1.108 0.039 ---- 455709. 0.064 -0.765 1.000 1.023 0.064 ---- 181393. 0.038 -0.803 1.000 1.102 0.038 ---- 906965. 0.031 -0.821 1.000 1.098 0.031 ---- 340521. 0.038 -0.784 1.000 1.102 0.038 ---- 1702605. 0.033 -0.780 1.000 1.105 0.033 ---- 124417. 0.037 -0.815 1.000 1.081 0.037 ---- 622085. 0.034 -0.811 1.000 1.091 0.034 ---- 1013273. 0.033 -0.819 1.000 1.112 0.033 ---- 872061. 0.033 -0.811 1.000 1.111 0.033 ---- 166001. 0.031 -0.826 1.000 1.104 0.031 ---- 830005. 0.036 -0.830 1.000 1.106 0.036 ---- 2052873. 0.036 -0.800 1.000 1.092 0.036 ---- 1875757. 0.035 -0.842 1.000 1.079 0.035 ---- 990177. 0.038 -0.824 1.000 1.090 0.038 ---- 756581. 0.035 -0.834 1.000 1.075 0.035 ---- 1685753. 0.032 -0.817 1.000 1.078 0.032 ---- 40157. 0.039 -0.794 1.000 1.096 0.039 ---- 200785. 0.038 -0.829 1.000 1.078 0.038 ---- 1132181. 0.037 -0.807 1.000 1.100 0.037 ---- 872901. 0.036 -0.793 1.000 1.102 0.036 ---- 1890781. 0.039 -0.822 1.000 1.095 0.039 ---- 727901. 0.064 -0.592 1.000 1.056 0.089 ---- 1757525. 0.037 -0.811 1.000 1.099 0.037 ---- 854997. 0.036 -0.812 1.000 1.107 0.036 ---- 1586817. 0.038 -0.833 1.000 1.099 0.038 ---- 1009445. 0.054 -0.515 1.000 1.097 0.109 ---- 80681. 0.035 -0.798 1.000 1.106 0.035 ---- 2017025. 0.032 -0.821 1.000 1.099 0.032 ---- 469885. 0.036 -0.792 1.000 1.110 0.036 ---- 1013441. 0.034 -0.815 1.000 1.113 0.034 ---- 60721. 0.037 -0.802 1.000 1.101 0.037 ---- 1298669. 0.038 -0.803 1.000 1.082 0.038 ---- 351505. 0.037 -0.776 1.000 1.106 0.037 ---- 252273. 0.034 -0.801 1.000 1.113 0.034 ---- 1315557. 0.031 -0.813 1.000 1.102 0.031 ---- 946769. 0.034 -0.824 1.000 1.114 0.034 ---- 1227053. 0.039 -0.794 1.000 1.080 0.039 ---- 1447645. 0.032 -0.814 1.000 1.095 0.032 ---- 1125493. 0.034 -0.822 1.000 1.080 0.034 ---- 82133. 0.037 -0.823 1.000 1.097 0.037 ---- 410665. 0.031 -0.805 1.000 1.100 0.031 ---- 1387197. 0.034 -0.822 1.000 1.097 0.034 ---- 1848721. 0.033 -0.800 1.000 1.112 0.033 ---- 719357. 0.032 -0.805 1.000 1.088 0.032 ---- 1452657. 0.035 -0.809 1.000 1.110 0.035 ---- 1001477. 0.034 -0.837 1.000 1.082 0.034 ---- 1612985. 0.039 -0.800 1.000 1.077 0.039 ---- 322597. 0.044 -0.793 1.000 1.101 0.044 ---- 1316197. 0.033 -0.825 1.000 1.110 0.033 ---- 905613. 0.033 -0.799 1.000 1.112 0.033 ---- 513653. 0.034 -0.825 1.000 1.103 0.034 ---- 685525. 0.034 -0.798 1.000 1.094 0.034 ---- 943293. 0.034 -0.822 1.000 1.107 0.034 ---- 1534273. 0.036 -0.794 1.000 1.106 0.036 ---- 686473. 0.042 -0.769 1.000 1.105 0.042 ---- 360909. 0.033 -0.825 1.000 1.095 0.033 ---- 140397. 0.031 -0.791 1.000 1.087 0.031 ---- 1720081. 0.040 -0.813 1.000 1.086 0.040 ---- 1172861. 0.034 -0.816 1.000 1.071 0.034 ---- 1000441. 0.031 -0.843 1.000 1.089 0.031 ---- 471113. 0.036 -0.820 1.000 1.101 0.036 ---- 603709. 0.039 -0.824 1.000 1.080 0.039 ---- 18497. 0.030 -0.817 1.000 1.104 0.030 ---- 772409. 0.035 -0.764 1.000 1.100 0.035 ---- 1938781. 0.038 -0.820 1.000 1.097 0.038 ---- 92485. 0.034 -0.821 1.000 1.098 0.034 ---- 1385877. 0.040 -0.825 1.000 1.073 0.040 ---- 1954897. 0.030 -0.815 1.000 1.096 0.030 ---- 1756857. 0.039 -0.770 1.000 1.116 0.039 ---- 457529. 0.034 -0.796 1.000 1.087 0.034 ---- 773577. 0.040 -0.779 1.000 1.099 0.040 ---- 952465. 0.033 -0.804 1.000 1.096 0.033 ---- 1253649. 0.044 -0.806 1.000 1.072 0.044 ---- 1796609. 0.040 -0.778 1.000 1.115 0.040 ---- 1889069. 0.036 -0.785 1.000 1.096 0.036 ---- 1092493. 0.053 -0.743 1.000 1.055 0.053 ---- 295001. 0.040 -0.800 1.000 1.115 0.040 ---- 991073. 0.036 -0.803 1.000 1.099 0.036 ---- 2044209. 0.031 -0.814 1.000 1.101 0.031 ---- 904305. 0.038 -0.812 1.000 1.110 0.038 ---- 1617613. 0.038 -0.806 1.000 1.105 0.038 ---- 1268161. 0.032 -0.810 1.000 1.099 0.032 ---- 594537. 0.038 -0.807 1.000 1.104 0.038 ---- 1358369. 0.035 -0.822 1.000 1.094 0.035 ---- 916945. 0.044 -0.742 1.000 1.108 0.044 ---- 156957. 0.037 -0.798 1.000 1.093 0.037 ---- 1854209. 0.044 -0.796 1.000 1.074 0.044 ---- 945661. 0.029 -0.818 1.000 1.084 0.029 ---- 2069301. 0.034 -0.812 1.000 1.107 0.034 ---- 1801341. 0.039 -0.832 1.000 1.105 0.039 ---- 1035741. 0.039 -0.785 1.000 1.102 0.039 ---- 1709113. 0.034 -0.798 1.000 1.104 0.034 ---- 1400877. 0.035 -0.799 1.000 1.116 0.035 ---- 1903933. 0.037 -0.823 1.000 1.098 0.037 ---- 712929. 0.032 -0.803 1.000 1.091 0.032 ---- 1952105. 0.032 -0.830 1.000 1.096 0.032 ---- 1106529. 0.036 -0.800 1.000 1.095 0.036 ---- 1052501. 0.040 -0.827 1.000 1.075 0.040 ---- 417449. 0.038 -0.812 1.000 1.088 0.038 ---- 961701. 0.031 -0.823 1.000 1.100 0.031 ---- 349205. 0.032 -0.806 1.000 1.112 0.032 ---- 2038433. 0.039 -0.762 1.000 1.100 0.039 ---- 1109605. 0.028 -0.778 1.000 1.092 0.028* ---- 797529. 0.038 -0.799 1.000 1.097 0.038 ---- 1803557. 0.034 -0.812 1.000 1.111 0.034 ---- 1143929. 0.034 -0.808 1.000 1.102 0.034 ---- 1277653. 0.041 -0.818 1.000 1.077 0.041 ---- 738873. 0.036 -0.834 1.000 1.102 0.036 ---- 1190989. 0.032 -0.830 1.000 1.086 0.032 ---- 1063857. 0.037 -0.802 1.000 1.105 0.037 ---- 1944125. 0.039 -0.798 1.000 1.099 0.039 ---- 1420717. 0.039 -0.802 1.000 1.106 0.039 ---- 1332017. 0.038 -0.792 1.000 1.102 0.038 ---- 422541. 0.032 -0.833 1.000 1.087 0.032 ---- 1340501. 0.033 -0.813 1.000 1.087 0.033 ---- 411049. 0.050 -0.583 1.000 1.095 0.077 ---- 2055245. 0.033 -0.811 1.000 1.100 0.033 ---- 1887617. 0.040 -0.834 1.000 1.072 0.040 ---- 1049477. 0.034 -0.795 1.000 1.092 0.034 ---- 1053081. 0.040 -0.838 1.000 1.081 0.040 ---- 1071101. 0.041 -0.765 1.000 1.109 0.041 ---- 1161201. 0.032 -0.810 1.000 1.102 0.032 ---- 1611701. 0.038 -0.822 1.000 1.104 0.038 ---- 1767049. 0.036 -0.817 1.000 1.106 0.036 ---- 446637. 0.027 -0.824 1.000 1.083 0.027* ---- 136033. 0.032 -0.818 1.000 1.097 0.032 ---- 680165. 0.036 -0.789 1.000 1.096 0.036 ---- 1303673. 0.056 -0.685 0.181 1.033 0.060 --+- 226909. 0.034 -0.816 1.000 1.099 0.034 ---- 1134545. 0.034 -0.789 1.000 1.095 0.034 ---- 1478421. 0.034 -0.804 1.000 1.112 0.034 ---- 1100649. 0.036 -0.793 1.000 1.106 0.036 ---- 1308941. 0.035 -0.798 1.000 1.104 0.035 ---- 253249. 0.034 -0.806 1.000 1.074 0.034 ---- 1266245. 0.040 -0.804 1.000 1.088 0.040 ---- 39769. 0.039 -0.800 1.000 1.100 0.039 ---- 198845. 0.045 -0.768 1.000 1.097 0.045 ---- 994225. 0.039 -0.829 1.000 1.078 0.039 ---- 776821. 0.036 -0.809 1.000 1.083 0.036 ---- 1786953. 0.036 -0.803 1.000 1.092 0.036 ---- 546157. 0.031 -0.840 1.000 1.085 0.031 ---- 633633. 0.034 -0.786 1.000 1.095 0.034 ---- 1071013. 0.063 -0.672 1.000 1.049 0.069 ---- 1160761. 0.037 -0.810 1.000 1.088 0.037 ---- 1609501. 0.030 -0.825 1.000 1.100 0.030 ---- 1756049. 0.034 -0.834 1.000 1.070 0.034 ---- 1877237. 0.037 -0.815 1.000 1.105 0.037 ---- 1060253. 0.034 -0.797 1.000 1.082 0.034 ---- 824013. 0.035 -0.801 1.000 1.107 0.035 ---- 2084665. 0.050 -0.815 1.000 1.054 0.050 ---- 1725957. 0.033 -0.829 1.000 1.085 0.033 ---- 355657. 0.037 -0.780 1.000 1.102 0.037 ---- 1691073. 0.033 -0.813 1.000 1.102 0.033 ---- 66757. 0.037 -0.822 1.000 1.095 0.037 ---- 1205885. 0.032 -0.828 1.000 1.087 0.032 ---- 333785. 0.033 -0.813 1.000 1.114 0.033 ---- 502817. 0.035 -0.838 1.000 1.075 0.035 ---- 992701. 0.034 -0.815 1.000 1.089 0.034 ---- 1048129. 0.038 -0.790 1.000 1.107 0.038 ---- 631481. 0.030 -0.823 1.000 1.090 0.030 ---- 2022913. 0.035 -0.816 1.000 1.105 0.035 ---- 178949. 0.056 -0.609 1.000 1.055 0.076 ---- 338589. 0.042 -0.791 1.000 1.104 0.042 ---- 380585. 0.033 -0.818 1.000 1.111 0.033 ---- 178513. 0.036 -0.809 1.000 1.106 0.036 ---- 90533. 0.031 -0.812 1.000 1.090 0.031 ---- 1958345. 0.036 -0.789 1.000 1.110 0.036 ---- 455133. 0.034 -0.828 1.000 1.106 0.034 ---- 1214705. 0.037 -0.833 1.000 1.082 0.037 ---- 1336625. 0.034 -0.818 1.000 1.103 0.034 ---- 242941. 0.036 -0.806 1.000 1.109 0.036 ---- 1692945. 0.033 -0.799 1.000 1.096 0.033 ---- 381709. 0.034 -0.831 1.000 1.077 0.034 ---- 1126017. 0.043 -0.775 1.000 1.104 0.043 ---- 53465. 0.036 -0.828 1.000 1.082 0.036 ---- 1897257. 0.037 -0.828 1.000 1.068 0.037 ---- 76117. 0.040 -0.796 1.000 1.066 0.040 ---- 1287785. 0.033 -0.815 1.000 1.111 0.033 ---- 1702953. 0.038 -0.828 1.000 1.074 0.038 ---- 766269. 0.038 -0.809 1.000 1.073 0.038 ---- 1896577. 0.032 -0.822 1.000 1.103 0.032 ---- 437793. 0.036 -0.815 1.000 1.082 0.036 ---- 1814993. 0.036 -0.823 1.000 1.103 0.036 ---- 1315325. 0.035 -0.810 1.000 1.105 0.035 ---- 187989. 0.034 -0.797 1.000 1.079 0.034 ---- 1295889. 0.038 -0.851 1.000 1.082 0.038 ---- 837769. 0.034 -0.811 1.000 1.106 0.034 ---- 1359689. 0.037 -0.777 1.000 1.114 0.037 ---- 257557. 0.032 -0.831 1.000 1.099 0.032 ---- 1089561. 0.033 -0.839 1.000 1.081 0.033 ---- 650597. 0.034 -0.812 1.000 1.101 0.034 ---- 2089129. 0.037 -0.817 1.000 1.100 0.037 ---- 1561785. 0.036 -0.795 1.000 1.110 0.036 ---- 102937. 0.039 -0.812 1.000 1.075 0.039 ---- 1697865. 0.041 -0.784 1.000 1.091 0.041 ---- 881605. 0.034 -0.807 1.000 1.106 0.034 ---- 420773. 0.034 -0.824 1.000 1.101 0.034 ---- 116233. 0.032 -0.806 1.000 1.114 0.032 ---- 773117. 0.033 -0.826 1.000 1.104 0.033 ---- 1200577. 0.041 -0.770 1.000 1.103 0.041 ---- 487345. 0.036 -0.817 1.000 1.101 0.036 ---- 983789. 0.036 -0.819 1.000 1.103 0.036 ---- 1188253. 0.035 -0.801 1.000 1.097 0.035 ---- 33565. 0.042 -0.792 0.400 1.090 0.042 -+-- 1472357. 0.036 -0.828 1.000 1.075 0.036 ---- 1321. 0.035 -0.802 1.000 1.103 0.035 ---- 660433. 0.035 -0.800 1.000 1.099 0.035 ---- 813869. 0.033 -0.826 1.000 1.095 0.033 ---- 440409. 0.034 -0.790 1.000 1.092 0.034 ---- 1255677. 0.036 -0.837 1.000 1.082 0.036 ---- 1920501. 0.037 -0.821 1.000 1.097 0.037 ---- 2012861. 0.031 -0.837 1.000 1.089 0.031 ---- 137741. 0.031 -0.814 1.000 1.100 0.031 ---- 1777309. 0.031 -0.831 1.000 1.093 0.031 ---- 1096165. 0.039 -0.836 1.000 1.079 0.039 ---- 866409. 0.033 -0.821 1.000 1.101 0.033 ---- 168353. 0.036 -0.805 1.000 1.072 0.036 ---- 226253. 0.063 -0.665 1.000 1.028 0.070 ---- 1213897. 0.035 -0.808 1.000 1.101 0.035 ---- 1024757. 0.036 -0.837 1.000 1.075 0.036 ---- 1928857. 0.040 -0.817 1.000 1.089 0.040 ---- 398209. 0.034 -0.825 1.000 1.093 0.034 ---- 1862793. 0.034 -0.807 1.000 1.108 0.034 ---- 65253. 0.036 -0.776 1.000 1.095 0.036 ---- 1004409. 0.034 -0.793 1.000 1.100 0.034 ---- 1190185. 0.038 -0.832 1.000 1.086 0.038 ---- 1728317. 0.040 -0.814 1.000 1.107 0.040 ---- 1814097. 0.035 -0.812 1.000 1.094 0.035 ---- 773865. 0.044 -0.748 1.000 1.113 0.044 ---- 1029041. 0.032 -0.846 1.000 1.079 0.032 ---- 1459173. 0.039 -0.802 1.000 1.093 0.039 ---- 1980181. 0.036 -0.794 1.000 1.117 0.036 ---- 164845. 0.031 -0.818 1.000 1.103 0.031 ---- 394497. 0.041 -0.811 1.000 1.073 0.041 ---- 1863409. 0.032 -0.814 1.000 1.084 0.032 ---- 902209. 0.038 -0.818 1.000 1.080 0.038 ---- 950901. 0.032 -0.798 1.000 1.087 0.032 ---- 332333. 0.031 -0.823 1.000 1.096 0.031 ---- 1738029. 0.040 -0.826 1.000 1.073 0.040 ---- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 219 0.040 - 0.060 24 0.060 - 0.080 8 0.080 - 0.100 4 0.100 - 0.120 1 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 446637. with CFOM = 0.0273 1.6 seconds elapsed time Tangent expanded to 341 out of 341 E greater than 1.200 Highest memory used = 1490 / 2017 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 3 22 GRID -2.632 -2 -1 2.632 2 1 E-Fourier for 2008lsh080 in Cc Maximum = 357.89, minimum = -108.67 highest memory used = 8746 / 9181 0.0 seconds elapsed time Peak list optimization RE = 0.161 for 15 surviving atoms and 341 E-values Highest memory used = 1561 / 3069 0.0 seconds elapsed time E-Fourier for 2008lsh080 in Cc Maximum = 325.94, minimum = -120.60 highest memory used = 8746 / 9181 0.0 seconds elapsed time Peak list optimization RE = 0.144 for 15 surviving atoms and 341 E-values Highest memory used = 1561 / 3069 0.0 seconds elapsed time E-Fourier for 2008lsh080 in Cc Maximum = 340.51, minimum = -94.56 highest memory used = 8746 / 9181 0.0 seconds elapsed time Molecule 1 scale 0.769 inches = 1.954 cm per Angstrom 14 13 7 4 20 5 19 10 8 11 2 18 3 17 16 6 9 1 22 12 15 21 23 Atom Peak x y z SOF Height Distances and Angles 1 341. 0.7819 0.3727 0.3203 1.000 0.05 0 6 1.290 0 12 1.466 117.6 0 16 1.401 61.5 178.7 2 325. 0.4216 0.3594 0.1655 1.000 0.04 0 3 1.401 0 8 1.417 123.8 0 16 1.347 51.2 174.1 0 18 1.082 119.8 116.2 69.1 3 308. 0.5029 0.4159 0.1211 1.000 0.12 0 2 1.401 0 6 1.464 123.7 0 11 1.449 114.3 122.0 0 16 1.188 62.0 61.7 175.8 0 17 1.293 178.4 57.6 64.4 119.2 4 303. -0.0584 0.3949 -0.1317 1.000 0.16 0 5 1.428 0 13 1.277 128.7 0 20 1.249 51.4 79.0 5 291. 0.1297 0.4017 -0.0528 1.000 0.18 0 4 1.428 0 8 1.391 117.1 0 10 1.350 119.9 122.3 0 20 1.173 56.4 60.7 172.3 6 290. 0.6957 0.4248 0.2087 1.000 0.09 0 1 1.290 0 3 1.464 112.3 0 9 1.184 125.4 122.1 0 16 1.380 63.2 49.3 171.4 0 17 1.336 166.9 54.8 67.3 104.1 7 284. -0.0990 0.2849 -0.0716 1.000 0.44 0 13 1.180 0 20 1.843 59.5 8 283. 0.2353 0.3524 0.0893 1.000 0.02 0 2 1.417 0 5 1.391 116.7 0 19 1.046 117.3 125.3 0 20 1.310 168.0 51.4 74.3 9 283. 0.7605 0.4734 0.1695 1.000 0.14 0 6 1.184 0 17 1.403 61.5 0 22 1.430 128.3 169.5 10 275. 0.1985 0.4593 -0.0943 1.000 0.20 0 5 1.350 0 11 1.374 120.1 11 274. 0.3795 0.4667 -0.0156 1.000 0.19 0 3 1.449 0 10 1.374 122.2 0 17 1.468 52.6 174.8 12 269. 0.9758 0.3728 0.4025 1.000 0.11 0 1 1.466 0 15 1.479 111.3 13 240. -0.1479 0.3415 -0.1320 1.000 0.28 0 4 1.277 0 7 1.180 129.7 0 14 1.614 114.2 115.5 0 20 1.607 49.8 81.3 163.0 14 235. -0.3605 0.3509 -0.2613 1.000 0.36 0 13 1.614 15 205. 1.0533 0.3061 0.5039 1.000 0.20 0 12 1.479 0 21 1.837 103.4 16 103. 0.5961 0.3731 0.2371 1.000 0.02 0 1 1.401 0 2 1.347 168.3 0 3 1.188 124.1 66.8 0 6 1.380 55.3 135.8 69.0 0 18 1.394 122.1 46.5 112.9 173.8 17 102. 0.5745 0.4691 0.0803 1.000 0.17 0 3 1.293 0 6 1.336 67.6 0 9 1.403 118.8 51.2 0 11 1.468 62.9 130.6 178.2 18 95. 0.5016 0.3162 0.2536 1.000 0.06 0 2 1.082 0 16 1.394 64.5 19 89. 0.1887 0.3069 0.1262 1.000 0.00 0 8 1.046 0 20 1.439 61.2 20 79. 0.0615 0.3568 -0.0064 1.000 0.05 0 4 1.249 0 5 1.173 72.2 0 7 1.843 89.8 151.8 0 8 1.310 140.1 67.9 127.1 0 13 1.607 51.3 121.9 39.2 165.5 0 19 1.439 174.1 112.0 84.7 44.4 123.6 21 78. 1.2937 0.3229 0.6280 1.000 0.05 0 15 1.837 0 23 1.636 102.1 22 77. 0.9444 0.4866 0.2308 1.000 0.20 0 9 1.430 23 72. 1.3088 0.3884 0.4946 1.000 0.36 0 21 1.636 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 17:32:37 Total elapsed time: 1.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++