++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 15:42:59 on 17-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh005 in Cc CELL 0.71073 4.6142 17.0417 9.5621 90.000 93.378 90.000 ZERR 4.00 0.0002 0.0009 0.0006 0.000 0.003 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O F UNIT 32 32 4 4 4 V = 750.60 At vol = 17.1 F(000) = 320.0 mu = 0.11 mm-1 Max single Patterson vector = 41.3 cell wt = 612.62 rho = 1.355 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 2.00 0.00 1.00 5.87 1.30 Observed but should be systematically absent 4180 Reflections read, of which 63 rejected Maximum h, k, l and 2-Theta = 5. 21. 12. 55.00 859 Unique reflections, of which 824 observed R(int) = 0.0303 R(sigma) = 0.0252 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) 1. 6. 16. 28. 31. 32. 29. 34. 49. 66. 102. 146. 204. N(measured) 1. 6. 16. 28. 31. 32. 29. 34. 49. 66. 103. 148. 220. N(theory) 2. 8. 16. 28. 31. 32. 29. 34. 49. 66. 103. 149. 221. 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 = 3277 / 4295 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 251 211 170 137 113 97 68 50 37 30 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.778 0.882 0.861 0.763 0.0 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh005 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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 146 mtpr 40 mnqr 10 TREF np 256. nE 195 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -18 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 113 Reflections and 1108. unique TPR for phase annealing 113 Phases refined using 1108. unique TPR 113 Reflections and 1108. unique TPR for R(alpha) 0.0 seconds elapsed time 271 Unique negative quartets found, 271 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 1802 / 10300 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 12 0 1.382 0.12 0 14 0 1.208 0.93 Expected value of Sigma-1 = 0.819 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 1 2.793 random phase 3 1 0 1.840 random phase 3 7 4 1.818 random phase -1 1 3 1.533 random phase 0 2 1 1.224 random phase 0 6 2 1.430 random phase -1 11 1 1.492 random phase -2 6 6 1.496 random phase 0 12 0 1.382 180 sigma-1 = 0.123 3 5 0 1.459 random phase -2 4 6 1.238 random phase 0 14 0 1.208 0 sigma-1 = 0.934 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 194 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4259 / 35704 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh005 in Cc Phase annealing cycle: 1 Beta = 0.14482 Ralpha 0.074 0.070 0.081 0.075 0.076 0.076 0.085 0.082 0.062 0.065 0.072 0.077 0.078 0.081 0.109 0.105 0.168 0.081 0.080 0.090 Nqual -0.419-0.270-0.244-0.438-0.129-0.377-0.124-0.297-0.573-0.476-0.449-0.478-0.394-0.232-0.381-0.202 0.136-0.076-0.457-0.500 Mabs 1.077 1.122 1.108 1.016 1.103 1.098 1.107 1.084 1.064 1.139 1.128 1.086 1.084 1.083 0.976 1.045 0.864 1.109 1.131 0.957 Phase annealing cycle: 2 Beta = 0.16091 Ralpha 0.064 0.057 0.051 0.063 0.062 0.050 0.059 0.059 0.059 0.047 0.050 0.046 0.053 0.057 0.059 0.091 0.162 0.057 0.035 0.120 Nqual -0.632-0.596-0.544-0.671-0.591-0.610-0.527-0.658-0.649-0.636-0.628-0.563-0.510-0.371-0.545-0.552-0.148-0.572-0.591-0.682 Mabs 1.045 1.048 1.004 0.998 0.997 1.040 1.030 0.989 1.018 1.058 1.040 1.024 1.028 1.011 1.001 0.917 0.823 0.991 1.067 0.888 Phase annealing cycle: 3 Beta = 0.17879 Ralpha 0.065 0.060 0.065 0.058 0.056 0.041 0.048 0.063 0.045 0.039 0.041 0.040 0.041 0.053 0.042 0.086 0.132 0.064 0.042 0.104 Nqual -0.653-0.630-0.568-0.677-0.626-0.678-0.672-0.707-0.705-0.712-0.688-0.743-0.705-0.704-0.643-0.468-0.212-0.563-0.677-0.630 Mabs 1.059 1.077 1.012 1.022 1.022 1.091 1.049 1.008 1.054 1.094 1.058 1.072 1.074 1.077 1.061 0.974 0.869 1.017 1.101 0.898 Phase annealing cycle: 4 Beta = 0.19866 Ralpha 0.063 0.056 0.063 0.057 0.061 0.038 0.036 0.055 0.044 0.035 0.048 0.039 0.040 0.035 0.049 0.086 0.119 0.067 0.036 0.095 Nqual -0.681-0.633-0.526-0.732-0.729-0.747-0.652-0.699-0.754-0.738-0.639-0.736-0.717-0.772-0.625-0.431-0.285-0.523-0.687-0.670 Mabs 1.039 1.041 1.004 1.020 1.015 1.084 1.073 1.019 1.077 1.076 1.070 1.062 1.072 1.063 1.050 0.974 0.866 1.016 1.099 0.904 Phase annealing cycle: 5 Beta = 0.22073 Ralpha 0.053 0.059 0.057 0.059 0.059 0.042 0.041 0.055 0.042 0.041 0.051 0.046 0.043 0.038 0.047 0.060 0.130 0.065 0.042 0.097 Nqual -0.706-0.615-0.644-0.767-0.712-0.749-0.738-0.714-0.788-0.801-0.702-0.743-0.761-0.799-0.613-0.409-0.383-0.500-0.773-0.679 Mabs 1.069 1.055 1.044 1.017 1.026 1.082 1.104 1.040 1.099 1.111 1.090 1.090 1.093 1.099 1.092 1.036 0.858 1.066 1.077 0.921 Phase annealing cycle: 6 Beta = 0.24526 Ralpha 0.050 0.062 0.061 0.046 0.053 0.042 0.042 0.056 0.041 0.041 0.050 0.046 0.037 0.040 0.047 0.057 0.126 0.067 0.040 0.092 Nqual -0.679-0.604-0.632-0.740-0.672-0.690-0.734-0.740-0.812-0.778-0.694-0.750-0.810-0.784-0.675-0.614-0.328-0.486-0.743-0.729 Mabs 1.095 1.067 1.048 1.066 1.026 1.103 1.107 1.054 1.098 1.113 1.095 1.094 1.085 1.114 1.080 1.040 0.875 1.068 1.098 0.929 Phase annealing cycle: 7 Beta = 0.27251 Ralpha 0.049 0.056 0.038 0.042 0.063 0.046 0.036 0.052 0.043 0.038 0.049 0.043 0.035 0.035 0.047 0.056 0.121 0.060 0.040 0.103 Nqual -0.709-0.631-0.689-0.769-0.704-0.766-0.733-0.678-0.802-0.804-0.716-0.788-0.811-0.783-0.685-0.664-0.549-0.525-0.791-0.659 Mabs 1.074 1.045 1.065 1.084 1.020 1.096 1.096 1.046 1.076 1.116 1.083 1.060 1.092 1.101 1.096 1.040 0.883 1.080 1.091 0.906 Phase annealing cycle: 8 Beta = 0.30279 Ralpha 0.045 0.058 0.038 0.041 0.063 0.043 0.043 0.054 0.039 0.041 0.049 0.043 0.037 0.039 0.047 0.057 0.108 0.056 0.037 0.107 Nqual -0.726-0.616-0.773-0.818-0.740-0.724-0.759-0.711-0.807-0.749-0.635-0.767-0.798-0.771-0.697-0.641-0.513-0.546-0.777-0.672 Mabs 1.088 1.079 1.104 1.085 1.039 1.108 1.116 1.039 1.092 1.108 1.095 1.076 1.103 1.112 1.086 1.050 0.901 1.069 1.116 0.929 Phase annealing cycle: 9 Beta = 0.33643 Ralpha 0.047 0.054 0.042 0.042 0.068 0.042 0.040 0.056 0.038 0.038 0.057 0.046 0.039 0.044 0.047 0.062 0.108 0.055 0.037 0.102 Nqual -0.734-0.587-0.793-0.788-0.676-0.731-0.762-0.728-0.800-0.805-0.651-0.819-0.837-0.752-0.674-0.721-0.463-0.603-0.806-0.718 Mabs 1.101 1.065 1.074 1.085 1.031 1.127 1.106 1.025 1.094 1.107 1.118 1.082 1.084 1.113 1.087 1.039 0.892 1.085 1.112 0.923 Phase annealing cycle: 10 Beta = 0.37381 Ralpha 0.051 0.060 0.042 0.043 0.061 0.041 0.047 0.060 0.042 0.035 0.052 0.046 0.042 0.043 0.047 0.065 0.087 0.055 0.038 0.098 Nqual -0.774-0.615-0.791-0.776-0.681-0.786-0.769-0.720-0.782-0.760-0.672-0.762-0.814-0.778-0.646-0.737-0.422-0.587-0.781-0.670 Mabs 1.115 1.076 1.103 1.093 1.037 1.116 1.105 1.036 1.095 1.128 1.100 1.090 1.098 1.110 1.110 1.032 0.935 1.093 1.114 0.933 Phase refinement cycle: 1 Ralpha 0.043 0.054 0.038 0.045 0.063 0.036 0.041 0.057 0.042 0.040 0.048 0.042 0.045 0.042 0.050 0.062 0.098 0.052 0.040 0.098 Nqual -0.814-0.740-0.796-0.785-0.779-0.791-0.762-0.748-0.815-0.759-0.756-0.788-0.808-0.806-0.770-0.805-0.469-0.667-0.771-0.775 Mabs 1.126 1.096 1.106 1.107 1.046 1.113 1.099 1.045 1.102 1.121 1.107 1.114 1.109 1.118 1.124 1.047 0.932 1.097 1.124 0.942 Phase refinement cycle: 2 Ralpha 0.039 0.043 0.042 0.039 0.063 0.042 0.041 0.059 0.037 0.043 0.052 0.045 0.046 0.042 0.046 0.058 0.095 0.055 0.039 0.096 Nqual -0.815-0.747-0.800-0.805-0.776-0.791-0.797-0.755-0.818-0.769-0.779-0.789-0.788-0.809-0.774-0.800-0.558-0.697-0.784-0.787 Mabs 1.126 1.097 1.114 1.104 1.046 1.118 1.112 1.050 1.111 1.111 1.094 1.125 1.121 1.124 1.122 1.060 0.955 1.101 1.123 0.949 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.039 -0.829 1.000 1.129 0.039 -+ 810089. 0.043 -0.720 1.000 1.110 0.044 -+ 1953293. 0.036 -0.807 1.000 1.115 0.036 -+ 1377857. 0.041 -0.789 1.000 1.121 0.041 -+ 597829. 0.059 -0.757 -0.147 1.058 0.059 -- 891993. 0.040 -0.824 1.000 1.116 0.040 -+ 265661. 0.043 -0.804 1.000 1.110 0.043 -+ 1328305. 0.063 -0.770 1.000 1.050 0.063 -+ 350069. 0.044 -0.811 1.000 1.115 0.044 -+ 1750345. 0.046 -0.779 -0.148 1.120 0.046 -- 363117. 0.048 -0.763 1.000 1.099 0.048 -+ 1815585. 0.042 -0.796 1.000 1.120 0.042 -+ 689317. 0.044 -0.769 1.000 1.110 0.044 -+ 1349433. 0.045 -0.782 1.000 1.125 0.045 -+ 455709. 0.047 -0.789 -0.148 1.120 0.047 -- 181393. 0.061 -0.791 1.000 1.060 0.061 -+ 906965. 0.077 -0.617 -0.148 1.010 0.094 -- 340521. 0.053 -0.708 1.000 1.114 0.055 -+ 1702605. 0.037 -0.802 1.000 1.129 0.037 -+ 124417. 0.092 -0.753 -0.148 0.965 0.092 -- 622085. 0.038 -0.786 1.000 1.124 0.038 -+ 1013273. 0.042 -0.789 1.000 1.125 0.042 -+ 872061. 0.042 -0.813 1.000 1.109 0.042 -+ 166001. 0.040 -0.829 1.000 1.114 0.040 -+ 830005. 0.052 -0.720 1.000 1.094 0.053 -+ 2052873. 0.048 -0.827 1.000 1.110 0.048 -+ 1875757. 0.046 -0.791 1.000 1.123 0.046 -+ 990177. 0.048 -0.801 1.000 1.094 0.048 -+ 756581. 0.051 -0.768 1.000 1.113 0.051 -+ 1685753. 0.041 -0.784 1.000 1.125 0.041 -+ 40157. 0.044 -0.784 -0.148 1.091 0.044 -- 200785. 0.051 -0.786 -0.146 1.112 0.051 -- 1890781. 0.046 -0.806 -0.148 1.123 0.046 -- 1921689. 0.048 -0.804 -0.148 1.105 0.048 -- 984441. 0.043 -0.793 1.000 1.109 0.043 -+ 854997. 0.042 -0.822 1.000 1.103 0.042 -+ 93977. 0.050 -0.758 1.000 1.108 0.050 -+ 1586817. 0.047 -0.783 1.000 1.114 0.047 -+ 1219837. 0.062 -0.733 1.000 1.055 0.062 -+ 1065297. 0.044 -0.821 0.148 1.099 0.044 ++ 1995085. 0.043 -0.766 1.000 1.080 0.043 -+ 1041549. 0.043 -0.804 1.000 1.120 0.043 -+ 1298669. 0.044 -0.830 1.000 1.103 0.044 -+ 303605. 0.042 -0.801 1.000 1.125 0.042 -+ 1466601. 0.041 -0.812 1.000 1.112 0.041 -+ 851005. 0.051 -0.779 -0.148 1.132 0.051 -- 1261365. 0.045 -0.816 1.000 1.130 0.045 -+ 1904881. 0.046 -0.754 1.000 1.085 0.046 -+ 1955161. 0.038 -0.811 1.000 1.115 0.038 -+ 1839241. 0.040 -0.802 1.000 1.100 0.040 -+ 289529. 0.040 -0.786 1.000 1.121 0.040 -+ 1387197. 0.057 -0.683 1.000 1.070 0.061 -+ 1452657. 0.041 -0.793 1.000 1.122 0.041 -+ 478737. 0.043 -0.738 1.000 1.123 0.043 -+ 1229893. 0.040 -0.794 -0.148 1.131 0.040 -- 697705. 0.045 -0.795 1.000 1.116 0.045 -+ 177441. 0.040 -0.808 1.000 1.114 0.040 -+ 1499633. 0.062 -0.699 -0.148 1.075 0.065 -- 1206709. 0.038 -0.800 1.000 1.123 0.038 -+ 783749. 0.047 -0.812 1.000 1.111 0.047 -+ 139541. 0.044 -0.827 1.000 1.110 0.044 -+ 946769. 0.036 -0.824 1.000 1.120 0.036 -+ 874349. 0.043 -0.797 1.000 1.134 0.043 -+ 982577. 0.050 -0.801 1.000 1.118 0.050 -+ 1323157. 0.076 -0.604 1.000 1.053 0.097 -+ 603709. 0.046 -0.822 1.000 1.123 0.046 -+ 1100621. 0.039 -0.824 1.000 1.121 0.039 -+ 1074865. 0.041 -0.820 1.000 1.123 0.041 -+ 1681421. 0.044 -0.783 1.000 1.123 0.044 -+ 1330473. 0.048 -0.808 -0.148 1.116 0.048 -- 522161. 0.040 -0.792 1.000 1.116 0.040 -+ 1379033. 0.044 -0.803 1.000 1.114 0.044 -+ 27421. 0.069 -0.707 -0.148 1.053 0.071 -- 2063305. 0.061 -0.723 1.000 1.059 0.062 -+ 1412773. 0.045 -0.782 -0.148 1.117 0.045 -- 1705801. 0.042 -0.816 1.000 1.116 0.042 -+ 168869. 0.053 -0.689 1.000 1.091 0.056 -+ 214973. 0.051 -0.727 1.000 1.109 0.052 -+ 258413. 0.041 -0.786 1.000 1.116 0.041 -+ 695237. 0.044 -0.800 1.000 1.103 0.044 -+ 1503317. 0.039 -0.780 1.000 1.114 0.039 -+ 1089381. 0.045 -0.812 1.000 1.113 0.045 -+ 1228397. 0.046 -0.780 -0.148 1.121 0.046 -- 1282997. 0.042 -0.799 1.000 1.121 0.042 -+ 1934321. 0.042 -0.806 1.000 1.113 0.042 -+ 1475005. 0.039 -0.820 1.000 1.124 0.039 -+ 1954897. 0.044 -0.780 1.000 1.131 0.044 -+ 1617613. 0.050 -0.741 1.000 1.111 0.050 -+ 457529. 0.035 -0.823 1.000 1.114 0.035* -+ 1423341. 0.048 -0.809 1.000 1.125 0.048 -+ 1978385. 0.043 -0.788 1.000 1.120 0.043 -+ 1292929. 0.045 -0.786 1.000 1.134 0.045 -+ 752045. 0.046 -0.765 -0.148 1.122 0.046 -- 1828293. 0.050 -0.785 1.000 1.107 0.050 -+ 1252601. 0.042 -0.823 1.000 1.105 0.042 -+ 360469. 0.044 -0.799 -0.148 1.107 0.044 -- 1764653. 0.040 -0.818 0.148 1.112 0.040 ++ 1738413. 0.044 -0.799 1.000 1.114 0.044 -+ 480629. 0.046 -0.804 1.000 1.113 0.046 -+ 1529965. 0.047 -0.807 -0.147 1.113 0.047 -- 2069301. 0.040 -0.787 1.000 1.127 0.040 -+ 1796629. 0.049 -0.773 1.000 1.119 0.049 -+ 761253. 0.046 -0.808 1.000 1.105 0.046 -+ 303457. 0.041 -0.825 1.000 1.121 0.041 -+ 1801341. 0.042 -0.766 0.148 1.118 0.042 ++ 767113. 0.041 -0.794 1.000 1.113 0.041 -+ 625029. 0.039 -0.814 1.000 1.105 0.039 -+ 916945. 0.042 -0.824 1.000 1.119 0.042 -+ 328605. 0.065 -0.708 1.000 1.091 0.066 -+ 1709113. 0.042 -0.816 1.000 1.115 0.042 -+ 571681. 0.043 -0.827 1.000 1.089 0.043 -+ 1952105. 0.043 -0.796 1.000 1.102 0.043 -+ 1746025. 0.044 -0.806 1.000 1.119 0.044 -+ 2038433. 0.044 -0.794 0.148 1.116 0.044 ++ 1572253. 0.039 -0.817 1.000 1.121 0.039 -+ 1803557. 0.040 -0.815 0.148 1.116 0.040 ++ 1826241. 0.049 -0.775 1.000 1.118 0.049 -+ 477149. 0.058 -0.769 -0.148 1.073 0.058 -- 2047617. 0.039 -0.826 1.000 1.124 0.039 -+ 1031201. 0.042 -0.823 1.000 1.115 0.042 -+ 69841. 0.044 -0.802 1.000 1.135 0.044 -+ 392373. 0.041 -0.836 0.148 1.108 0.041 ++ 985637. 0.048 -0.810 1.000 1.110 0.048 -+ 1204109. 0.045 -0.811 1.000 1.129 0.045 -+ 1874849. 0.047 -0.808 1.000 1.132 0.047 -+ 1760641. 0.047 -0.781 -0.148 1.112 0.047 -- 1048733. 0.043 -0.779 1.000 1.115 0.043 -+ 951517. 0.045 -0.821 1.000 1.107 0.045 -+ 1340501. 0.066 -0.717 1.000 1.083 0.067 -+ 411049. 0.040 -0.805 1.000 1.122 0.040 -+ 2055245. 0.045 -0.791 -0.148 1.139 0.045 -- 1887617. 0.050 -0.780 1.000 1.071 0.050 -+ 1049477. 0.042 -0.773 1.000 1.112 0.042 -+ 1053081. 0.053 -0.782 1.000 1.096 0.053 -+ 1071101. 0.047 -0.834 1.000 1.109 0.047 -+ 1161201. 0.045 -0.799 1.000 1.132 0.045 -+ 1611701. 0.051 -0.807 1.000 1.112 0.051 -+ 1767049. 0.049 -0.792 1.000 1.122 0.049 -+ 446637. 0.046 -0.819 0.148 1.108 0.046 ++ 136033. 0.048 -0.797 -0.148 1.115 0.048 -- 680165. 0.043 -0.819 1.000 1.122 0.043 -+ 1303673. 0.040 -0.804 1.000 1.129 0.040 -+ 226909. 0.044 -0.777 -0.148 1.113 0.044 -- 1134545. 0.048 -0.805 1.000 1.120 0.048 -+ 1478421. 0.046 -0.784 -0.148 1.121 0.046 -- 1100649. 0.040 -0.785 1.000 1.113 0.040 -+ 1308941. 0.063 -0.685 -0.148 1.070 0.067 -- 253249. 0.054 -0.664 1.000 1.093 0.062 -+ 1266245. 0.041 -0.797 1.000 1.116 0.041 -+ 39769. 0.043 -0.803 -0.148 1.110 0.043 -- 198845. 0.039 -0.817 1.000 1.111 0.039 -+ 994225. 0.041 -0.813 1.000 1.120 0.041 -+ 776821. 0.040 -0.784 1.000 1.111 0.040 -+ 1786953. 0.042 -0.820 1.000 1.123 0.042 -+ 546157. 0.044 -0.787 1.000 1.127 0.044 -+ 633633. 0.051 -0.749 1.000 1.099 0.051 -+ 1071013. 0.059 -0.685 -0.148 1.047 0.063 -- 1160761. 0.048 -0.812 1.000 1.115 0.048 -+ 1609501. 0.042 -0.796 -0.148 1.135 0.042 -- 1756049. 0.057 -0.747 -0.148 1.099 0.057 -- 1205885. 0.042 -0.808 1.000 1.116 0.042 -+ 2034717. 0.044 -0.804 1.000 1.100 0.044 -+ 241177. 0.050 -0.784 1.000 1.097 0.050 -+ 1725957. 0.057 -0.783 -0.148 1.045 0.057 -- 965157. 0.042 -0.792 1.000 1.133 0.042 -+ 1048129. 0.045 -0.808 1.000 1.114 0.045 -+ 1784977. 0.043 -0.803 1.000 1.124 0.043 -+ 1503481. 0.039 -0.807 1.000 1.120 0.039 -+ 333785. 0.043 -0.781 1.000 1.129 0.043 -+ 2022913. 0.047 -0.798 1.000 1.110 0.047 -+ 1225949. 0.039 -0.799 1.000 1.136 0.039 -+ 536277. 0.045 -0.834 1.000 1.114 0.045 -+ 824013. 0.044 -0.791 1.000 1.114 0.044 -+ 1046341. 0.042 -0.819 1.000 1.120 0.042 -+ 1905633. 0.044 -0.759 1.000 1.113 0.044 -+ 631481. 0.039 -0.810 1.000 1.133 0.039 -+ 1336625. 0.041 -0.819 1.000 1.107 0.041 -+ 1523493. 0.046 -0.818 1.000 1.114 0.046 -+ 108005. 0.049 -0.802 1.000 1.127 0.049 -+ 602973. 0.047 -0.804 1.000 1.119 0.047 -+ 775393. 0.043 -0.809 1.000 1.118 0.043 -+ 1692945. 0.043 -0.811 1.000 1.123 0.043 -+ 892565. 0.045 -0.798 1.000 1.123 0.045 -+ 1589949. 0.044 -0.821 1.000 1.117 0.044 -+ 452665. 0.043 -0.830 1.000 1.114 0.043 -+ 178949. 0.041 -0.775 1.000 1.125 0.041 -+ 90533. 0.044 -0.809 1.000 1.116 0.044 -+ 391669. 0.042 -0.801 1.000 1.111 0.042 -+ 1126017. 0.041 -0.813 1.000 1.124 0.041 -+ 1611337. 0.052 -0.741 1.000 1.112 0.052 -+ 76117. 0.041 -0.811 1.000 1.121 0.041 -+ 694069. 0.039 -0.807 1.000 1.124 0.039 -+ 263065. 0.044 -0.812 1.000 1.121 0.044 -+ 1584861. 0.044 -0.812 1.000 1.115 0.044 -+ 429953. 0.043 -0.803 1.000 1.118 0.043 -+ 1872789. 0.049 -0.775 1.000 1.108 0.049 -+ 2073201. 0.039 -0.819 1.000 1.134 0.039 -+ 91813. 0.040 -0.800 1.000 1.116 0.040 -+ 1359689. 0.034 -0.788 1.000 1.109 0.034* -+ 1253501. 0.049 -0.781 1.000 1.110 0.049 -+ 1517469. 0.044 -0.796 1.000 1.122 0.044 -+ 1056773. 0.044 -0.787 1.000 1.099 0.044 -+ 1990589. 0.049 -0.731 1.000 1.105 0.050 -+ 1564337. 0.041 -0.818 1.000 1.131 0.041 -+ 437793. 0.045 -0.791 1.000 1.108 0.045 -+ 630785. 0.042 -0.823 1.000 1.116 0.042 -+ 682381. 0.042 -0.809 1.000 1.116 0.042 -+ 1257865. 0.047 -0.804 1.000 1.124 0.047 -+ 2012945. 0.052 -0.806 1.000 1.113 0.052 -+ 765197. 0.041 -0.822 1.000 1.118 0.041 -+ 165125. 0.053 -0.717 1.000 1.112 0.054 -+ 266317. 0.043 -0.814 1.000 1.118 0.043 -+ 1972193. 0.046 -0.814 1.000 1.118 0.046 -+ 1342457. 0.053 -0.752 1.000 1.104 0.053 -+ 724641. 0.045 -0.790 1.000 1.117 0.045 -+ 71521. 0.047 -0.798 1.000 1.122 0.047 -+ 2052077. 0.045 -0.806 1.000 1.108 0.045 -+ 1768433. 0.047 -0.789 -0.148 1.107 0.047 -- 255557. 0.043 -0.792 1.000 1.132 0.043 -+ 808673. 0.044 -0.782 1.000 1.120 0.044 -+ 1697865. 0.043 -0.795 1.000 1.130 0.043 -+ 881605. 0.041 -0.802 1.000 1.114 0.041 -+ 346197. 0.051 -0.804 -0.148 1.113 0.051 -- 1338809. 0.042 -0.808 1.000 1.127 0.042 -+ 326265. 0.046 -0.794 1.000 1.121 0.046 -+ 937237. 0.047 -0.767 1.000 1.110 0.047 -+ 491881. 0.044 -0.814 -0.148 1.128 0.044 -- 2061733. 0.045 -0.800 1.000 1.106 0.045 -+ 1675697. 0.046 -0.821 1.000 1.126 0.046 -+ 2012861. 0.041 -0.829 1.000 1.127 0.041 -+ 1424717. 0.041 -0.772 1.000 1.116 0.041 -+ 1898541. 0.044 -0.796 -0.147 1.104 0.044 -- 464681. 0.045 -0.770 1.000 1.126 0.045 -+ 497937. 0.054 -0.699 1.000 1.090 0.056 -+ 1241433. 0.044 -0.793 -0.148 1.121 0.044 -- 2031797. 0.046 -0.785 1.000 1.115 0.046 -+ 1218569. 0.045 -0.768 1.000 1.113 0.045 -+ 451269. 0.044 -0.798 -0.148 1.138 0.044 -- 343273. 0.046 -0.784 1.000 1.112 0.046 -+ 1875181. 0.040 -0.802 1.000 1.129 0.040 -+ 268445. 0.039 -0.816 1.000 1.123 0.039 -+ 1003925. 0.043 -0.817 1.000 1.121 0.043 -+ 1190185. 0.046 -0.806 1.000 1.118 0.046 -+ 1327089. 0.043 -0.781 1.000 1.126 0.043 -+ 332333. 0.050 -0.761 1.000 1.102 0.050 -+ 1086589. 0.046 -0.809 1.000 1.116 0.046 -+ 1004409. 0.044 -0.761 1.000 1.092 0.044 -+ 1728317. 0.044 -0.804 1.000 1.110 0.044 -+ 1719945. 0.042 -0.795 1.000 1.124 0.042 -+ 950901. 0.043 -0.812 1.000 1.107 0.043 -+ 293445. 0.047 -0.755 1.000 1.104 0.047 -+ 1863409. 0.041 -0.801 1.000 1.118 0.041 -+ 707177. 0.044 -0.782 1.000 1.123 0.044 -+ 730113. 0.044 -0.815 -0.142 1.115 0.044 -- 264133. 0.041 -0.831 0.999 1.108 0.041 -+ 560201. 0.043 -0.789 1.000 1.110 0.043 -+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 30 0.040 - 0.060 211 0.060 - 0.080 12 0.080 - 0.100 3 0.100 - 0.120 0 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 1359689. with CFOM = 0.0341 1.0 seconds elapsed time Tangent expanded to 251 out of 251 E greater than 1.200 Highest memory used = 1135 / 1471 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 12 GRID -5.556 -1 -2 5.556 1 2 E-Fourier for 2008lsh005 in Cc Maximum = 390.29, minimum = -113.25 highest memory used = 8711 / 8226 0.0 seconds elapsed time Peak list optimization RE = 0.153 for 11 surviving atoms and 251 E-values Highest memory used = 1526 / 2259 0.0 seconds elapsed time E-Fourier for 2008lsh005 in Cc Maximum = 355.13, minimum = -111.27 highest memory used = 8711 / 8226 0.0 seconds elapsed time Peak list optimization RE = 0.146 for 11 surviving atoms and 251 E-values Highest memory used = 1526 / 2259 0.0 seconds elapsed time E-Fourier for 2008lsh005 in Cc Maximum = 372.88, minimum = -99.13 highest memory used = 8711 / 8226 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 1 3 10 7 14 6 9 15 16 2 18 17 4 12 5 12 14 6 8 5 16 11 13 Atom Peak x y z SOF Height Distances and Angles 1 373. 0.3545 0.2810 0.9560 1.000 1.76 0 3 1.352 2 366. 0.9463 0.1035 0.9135 1.000 1.88 0 4 1.399 0 6 1.424 122.6 0 9 1.389 117.5 120.0 0 15 1.022 103.6 107.5 55.6 0 16 1.228 97.1 74.7 99.1 152.8 0 17 1.194 62.4 174.2 55.2 72.8 102.3 0 18 1.626 80.3 150.7 42.1 81.2 85.1 23.6 3 361. 0.5512 0.2232 0.9417 1.000 1.81 0 1 1.352 0 7 1.372 119.8 0 10 1.366 118.8 121.3 4 341. 1.1522 0.0447 0.8949 1.000 1.95 0 2 1.399 0 8 1.344 130.8 0 12 1.052 116.4 112.0 0 14 1.813 117.0 65.1 95.5 0 15 1.917 31.2 143.7 99.4 95.1 0 16 1.973 38.2 110.1 116.5 145.5 68.5 0 17 1.355 51.3 171.2 65.1 122.8 43.6 66.1 0 18 1.958 54.9 157.6 63.4 135.4 54.8 59.6 13.6 5 308. 1.2107 -0.0101 1.1090 1.000 1.72 0 8 1.231 3 12 1.789 163.5 6 300. 0.8420 0.1218 1.0469 1.000 1.81 0 2 1.424 0 7 1.345 119.0 0 15 1.988 29.4 101.3 0 16 1.617 47.1 111.7 73.9 4 14 1.918 78.2 85.5 99.7 33.9 7 298. 0.6516 0.1811 1.0568 1.000 1.79 0 3 1.372 0 6 1.345 121.8 8 287. 1.2669 -0.0092 0.9847 1.000 1.84 0 4 1.344 0 5 1.231 121.8 0 11 1.557 116.9 121.2 0 12 1.993 29.3 150.9 87.9 0 14 1.744 70.6 108.5 88.1 71.1 9 285. 0.8449 0.1450 0.7956 1.000 1.89 0 2 1.389 0 10 1.428 119.0 0 15 1.171 46.1 109.2 0 16 1.994 37.5 106.8 83.1 0 17 1.208 54.2 173.0 67.5 67.1 0 18 1.105 80.5 147.2 103.2 71.7 35.7 10 280. 0.6440 0.2077 0.8116 1.000 1.88 0 3 1.366 0 9 1.428 118.9 11 250. 1.4848 -0.0687 0.9258 1.000 1.91 0 8 1.557 0 13 0.998 167.6 12 97. 1.2048 0.0335 0.7912 1.000 1.94 0 4 1.052 0 8 1.993 38.7 0 17 1.320 68.6 106.9 0 18 1.759 84.3 119.4 21.4 1 5 1.789 167.3 144.4 104.5 86.6 13 91. 1.5860 -0.1120 0.8782 1.000 1.76 0 11 0.998 14 85. 1.5215 0.0645 0.9608 1.000 3.51 0 4 1.813 0 8 1.744 44.4 2 6 1.918 158.3 145.0 5 16 1.070 138.6 129.4 57.5 15 76. 1.0425 0.1528 0.8770 1.000 2.73 0 2 1.022 0 4 1.917 45.2 0 6 1.988 43.1 78.7 0 9 1.171 78.2 98.1 97.5 0 17 1.322 59.6 45.0 102.5 57.6 0 18 1.784 64.3 63.8 102.9 37.1 20.5 16 75. 0.7371 0.0600 0.9260 1.000 0.68 0 2 1.228 0 4 1.973 44.7 0 6 1.617 58.2 86.6 0 9 1.994 43.4 73.8 84.1 0 17 1.886 38.2 41.0 96.3 36.1 0 18 1.952 56.1 59.8 111.2 32.5 21.4 4 14 1.070 137.5 170.0 88.6 114.4 148.5 130.1 17 72. 1.0098 0.0900 0.7967 1.000 1.87 0 2 1.194 0 4 1.355 66.2 0 9 1.208 70.6 136.7 0 12 1.320 112.5 46.3 175.0 0 15 1.322 47.6 91.4 54.9 124.0 0 16 1.886 39.5 72.9 76.8 108.1 84.0 0 18 0.716 114.4 139.9 64.3 116.4 119.2 84.5 18 72. 0.8890 0.0879 0.7464 1.000 1.39 0 2 1.626 0 4 1.958 44.8 0 9 1.105 57.4 98.3 0 12 1.759 76.2 32.3 122.1 0 15 1.784 34.5 61.4 39.7 82.3 0 16 1.952 38.8 60.6 75.8 89.5 71.5 0 17 0.716 42.0 26.5 80.0 42.2 40.3 74.1 Atom Code x y z Height Symmetry transformation 5 1 1.2107 0.0101 0.6090 1.58 0.0000+X 0.0000-Y -0.5000+Z 6 2 1.8420 0.1218 1.0469 5.32 1.0000+X 0.0000+Y 0.0000+Z 12 3 1.2048 -0.0335 1.2912 1.58 0.0000+X 0.0000-Y 0.5000+Z 14 4 0.5215 0.0645 0.9608 0.00 -1.0000+X 0.0000+Y 0.0000+Z 16 5 1.7371 0.0600 0.9260 4.20 1.0000+X 0.0000+Y 0.0000+Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 15:43:00 Total elapsed time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++