++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 20:03:21 on 22-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh161_1 in Cc CELL 0.71073 4.5852 21.3953 9.4310 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0010 0.0004 0.000 0.000 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O UNIT 40 52 4 4 V = 925.20 At vol = 19.3 F(000) = 352.0 mu = 0.08 mm-1 Max single Patterson vector = 32.9 cell wt = 652.86 rho = 1.172 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 9660 Reflections read, of which 129 rejected Maximum h, k, l and 2-Theta = 5. 27. 12. 55.06 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 7 8 0.88 0.20 1.24 1068 Unique reflections, of which 1024 observed R(int) = 0.0436 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. 11. 18. 34. 37. 43. 39. 36. 59. 91. 124. 166. 275. N(measured) 1. 11. 18. 34. 37. 43. 39. 36. 59. 91. 124. 170. 288. N(theory) 3. 11. 18. 34. 37. 43. 39. 36. 59. 91. 124. 170. 288. 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 = 4130 / 5340 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 294 239 200 175 147 127 94 81 70 47 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.077 0.715 0.712 0.780 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh161_1 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 156 mtpr 40 mnqr 10 TREF np 256. nE 210 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -21 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 126 Reflections and 1347. unique TPR for phase annealing 126 Phases refined using 1349. unique TPR 126 Reflections and 1349. unique TPR for R(alpha) 0.0 seconds elapsed time 478 Unique negative quartets found, 478 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 2049 / 14350 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 14 0 2.736 0.00 0 6 0 1.301 0.57 Expected value of Sigma-1 = 0.976 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 14 0 2.736 180 sigma-1 = 0.000 -1 3 1 2.047 random phase -1 5 1 2.082 random phase 1 5 1 2.049 random phase 1 3 1 2.008 random phase 3 1 0 2.107 random phase 1 9 0 1.735 random phase 0 14 2 1.827 random phase -1 1 3 1.239 random phase 1 1 3 1.212 random phase 1 11 4 1.318 random phase -1 11 4 1.320 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 267 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5582 / 40391 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh161_1 in Cc Phase annealing cycle: 1 Beta = 0.12531 Ralpha 0.054 0.053 0.056 0.046 0.047 0.054 0.051 0.051 0.070 0.053 0.057 0.045 0.069 0.051 0.056 0.050 0.059 0.056 0.055 0.050 Nqual -0.374-0.440-0.328-0.717-0.679-0.303-0.606-0.601-0.103-0.620-0.128-0.701-0.410-0.550-0.669-0.554-0.138-0.708-0.618-0.757 Mabs 1.108 1.102 1.095 1.131 1.140 1.121 1.154 1.095 0.970 1.119 1.049 1.140 1.072 1.113 1.129 1.141 1.082 1.130 1.105 1.129 Phase annealing cycle: 2 Beta = 0.13923 Ralpha 0.033 0.045 0.045 0.039 0.042 0.045 0.042 0.042 0.048 0.044 0.048 0.037 0.061 0.040 0.035 0.038 0.049 0.040 0.039 0.041 Nqual -0.742-0.630-0.636-0.683-0.691-0.460-0.740-0.763-0.548-0.767-0.487-0.755-0.454-0.769-0.719-0.711-0.522-0.739-0.749-0.762 Mabs 1.057 1.036 1.018 1.064 1.093 1.032 1.070 1.071 0.980 1.062 1.018 1.080 0.996 1.089 1.065 1.063 1.019 1.059 1.066 1.066 Phase annealing cycle: 3 Beta = 0.15470 Ralpha 0.037 0.047 0.047 0.040 0.039 0.050 0.040 0.041 0.044 0.041 0.053 0.037 0.054 0.036 0.043 0.036 0.043 0.034 0.037 0.034 Nqual -0.747-0.676-0.768-0.748-0.802-0.545-0.754-0.771-0.724-0.737-0.683-0.770-0.587-0.781-0.795-0.751-0.506-0.761-0.739-0.799 Mabs 1.099 1.042 1.037 1.090 1.087 1.038 1.091 1.101 1.064 1.083 1.034 1.072 1.028 1.094 1.080 1.084 1.042 1.091 1.092 1.095 Phase annealing cycle: 4 Beta = 0.17189 Ralpha 0.040 0.045 0.036 0.043 0.039 0.049 0.040 0.035 0.037 0.043 0.049 0.035 0.051 0.036 0.039 0.036 0.040 0.036 0.036 0.037 Nqual -0.772-0.645-0.743-0.766-0.751-0.570-0.792-0.744-0.792-0.766-0.725-0.778-0.667-0.772-0.753-0.776-0.481-0.776-0.759-0.797 Mabs 1.075 1.020 1.081 1.074 1.097 1.004 1.095 1.094 1.092 1.080 1.036 1.075 1.044 1.087 1.088 1.069 1.043 1.076 1.086 1.072 Phase annealing cycle: 5 Beta = 0.19099 Ralpha 0.035 0.048 0.040 0.039 0.042 0.046 0.038 0.040 0.044 0.037 0.048 0.039 0.045 0.032 0.044 0.033 0.047 0.038 0.041 0.040 Nqual -0.759-0.713-0.823-0.781-0.793-0.552-0.758-0.787-0.795-0.732-0.756-0.803-0.666-0.791-0.815-0.819-0.551-0.798-0.754-0.816 Mabs 1.089 1.040 1.083 1.087 1.110 1.042 1.093 1.089 1.094 1.100 1.086 1.088 1.081 1.089 1.085 1.085 1.054 1.089 1.093 1.088 Phase annealing cycle: 6 Beta = 0.21221 Ralpha 0.040 0.042 0.043 0.044 0.045 0.047 0.037 0.040 0.044 0.039 0.036 0.038 0.039 0.037 0.042 0.036 0.043 0.034 0.037 0.036 Nqual -0.746-0.684-0.813-0.797-0.781-0.652-0.768-0.782-0.788-0.774-0.754-0.791-0.727-0.820-0.807-0.817-0.653-0.775-0.792-0.784 Mabs 1.092 1.070 1.096 1.105 1.125 1.062 1.104 1.094 1.102 1.099 1.081 1.103 1.074 1.089 1.095 1.101 1.054 1.089 1.093 1.103 Phase annealing cycle: 7 Beta = 0.23579 Ralpha 0.033 0.046 0.044 0.043 0.044 0.040 0.044 0.039 0.038 0.038 0.038 0.040 0.039 0.035 0.045 0.043 0.044 0.040 0.043 0.038 Nqual -0.783-0.733-0.798-0.774-0.801-0.757-0.762-0.783-0.792-0.776-0.761-0.783-0.741-0.830-0.809-0.832-0.739-0.772-0.774-0.811 Mabs 1.094 1.080 1.095 1.104 1.106 1.084 1.099 1.090 1.097 1.094 1.105 1.089 1.090 1.090 1.105 1.103 1.052 1.099 1.098 1.094 Phase annealing cycle: 8 Beta = 0.26199 Ralpha 0.035 0.041 0.041 0.038 0.039 0.043 0.036 0.041 0.041 0.039 0.038 0.039 0.045 0.043 0.042 0.038 0.044 0.039 0.044 0.042 Nqual -0.788-0.751-0.810-0.784-0.804-0.760-0.788-0.798-0.804-0.798-0.748-0.788-0.771-0.821-0.788-0.812-0.775-0.793-0.791-0.826 Mabs 1.094 1.075 1.095 1.100 1.105 1.112 1.084 1.119 1.107 1.092 1.098 1.090 1.095 1.117 1.104 1.101 1.066 1.097 1.114 1.087 Phase annealing cycle: 9 Beta = 0.29110 Ralpha 0.038 0.043 0.040 0.034 0.041 0.042 0.036 0.039 0.044 0.039 0.041 0.040 0.041 0.038 0.044 0.039 0.045 0.036 0.043 0.040 Nqual -0.808-0.773-0.812-0.767-0.796-0.770-0.761-0.819-0.820-0.776-0.769-0.803-0.758-0.839-0.792-0.812-0.741-0.787-0.776-0.840 Mabs 1.130 1.083 1.103 1.098 1.113 1.112 1.112 1.105 1.112 1.109 1.097 1.101 1.102 1.097 1.115 1.114 1.096 1.105 1.116 1.095 Phase annealing cycle: 10 Beta = 0.32344 Ralpha 0.038 0.038 0.040 0.034 0.042 0.044 0.043 0.038 0.044 0.041 0.042 0.040 0.042 0.039 0.043 0.037 0.039 0.038 0.044 0.042 Nqual -0.819-0.778-0.814-0.816-0.791-0.795-0.797-0.806-0.809-0.835-0.787-0.780-0.752-0.825-0.817-0.799-0.787-0.784-0.782-0.789 Mabs 1.121 1.108 1.112 1.093 1.108 1.124 1.107 1.111 1.111 1.096 1.095 1.116 1.119 1.104 1.104 1.116 1.102 1.106 1.111 1.112 Phase refinement cycle: 1 Ralpha 0.041 0.042 0.039 0.038 0.039 0.046 0.041 0.042 0.042 0.040 0.041 0.043 0.043 0.036 0.043 0.039 0.041 0.041 0.043 0.041 Nqual -0.802-0.811-0.837-0.833-0.803-0.816-0.829-0.829-0.839-0.803-0.818-0.847-0.813-0.834-0.841-0.819-0.805-0.823-0.835-0.828 Mabs 1.120 1.104 1.124 1.109 1.112 1.112 1.108 1.124 1.117 1.122 1.111 1.113 1.112 1.105 1.104 1.111 1.129 1.104 1.121 1.109 Phase refinement cycle: 2 Ralpha 0.040 0.044 0.038 0.039 0.039 0.044 0.040 0.039 0.036 0.039 0.042 0.042 0.045 0.039 0.043 0.039 0.041 0.039 0.044 0.041 Nqual -0.818-0.834-0.828-0.826-0.842-0.808-0.816-0.806-0.849-0.841-0.836-0.840-0.800-0.853-0.841-0.808-0.824-0.832-0.826-0.829 Mabs 1.127 1.113 1.121 1.118 1.104 1.119 1.121 1.120 1.118 1.125 1.117 1.124 1.116 1.112 1.123 1.124 1.117 1.107 1.120 1.111 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.037 -0.825 1.000 1.128 0.037 -+ 810089. 0.041 -0.783 1.000 1.124 0.041 -+ 1953293. 0.038 -0.819 1.000 1.116 0.038 -+ 1377857. 0.037 -0.838 1.000 1.111 0.037 -+ 597829. 0.034 -0.820 1.000 1.110 0.034* -+ 891993. 0.042 -0.815 0.944 1.117 0.042 -- 265661. 0.039 -0.822 1.000 1.116 0.039 -+ 1328305. 0.038 -0.821 1.000 1.118 0.038 -+ 350069. 0.036 -0.853 1.000 1.109 0.036 -+ 1750345. 0.038 -0.827 1.000 1.122 0.038 -+ 363117. 0.043 -0.827 0.944 1.109 0.043 -- 1815585. 0.038 -0.842 1.000 1.121 0.038 -+ 689317. 0.042 -0.792 1.000 1.123 0.042 -+ 1349433. 0.038 -0.842 1.000 1.104 0.038 -+ 455709. 0.043 -0.853 1.000 1.116 0.043 -+ 181393. 0.043 -0.814 1.000 1.132 0.043 -+ 906965. 0.039 -0.810 1.000 1.106 0.039 -+ 340521. 0.038 -0.839 1.000 1.120 0.038 -+ 1702605. 0.042 -0.819 1.000 1.122 0.042 -+ 124417. 0.039 -0.838 1.000 1.120 0.039 -+ 622085. 0.042 -0.820 1.000 1.116 0.042 -+ 1013273. 0.041 -0.829 1.000 1.117 0.041 -+ 872061. 0.039 -0.854 1.000 1.112 0.039 -+ 166001. 0.037 -0.868 1.000 1.106 0.037 -+ 830005. 0.038 -0.840 1.000 1.116 0.038 -+ 2052873. 0.042 -0.842 0.944 1.114 0.042 -- 1875757. 0.039 -0.832 1.000 1.136 0.039 -+ 990177. 0.038 -0.821 1.000 1.130 0.038 -+ 756581. 0.039 -0.852 1.000 1.120 0.039 -+ 1685753. 0.041 -0.800 1.000 1.123 0.041 -+ 40157. 0.040 -0.829 1.000 1.115 0.040 -+ 200785. 0.044 -0.830 1.000 1.124 0.044 -+ 303605. 0.043 -0.864 0.944 1.107 0.043 -- 1921689. 0.038 -0.826 1.000 1.122 0.038 -+ 872901. 0.042 -0.827 1.000 1.114 0.042 -+ 252273. 0.040 -0.844 1.000 1.119 0.040 -+ 403405. 0.037 -0.827 1.000 1.117 0.037 -+ 1065297. 0.039 -0.832 1.000 1.117 0.039 -+ 76845. 0.043 -0.800 1.000 1.107 0.043 -+ 70301. 0.036 -0.827 1.000 1.111 0.036 -+ 984441. 0.038 -0.811 1.000 1.111 0.038 -+ 1135797. 0.041 -0.838 1.000 1.121 0.041 -+ 1013441. 0.043 -0.820 0.944 1.106 0.043 -- 1466601. 0.040 -0.841 1.000 1.118 0.040 -+ 93977. 0.036 -0.832 1.000 1.109 0.036 -+ 1219837. 0.038 -0.835 1.000 1.105 0.038 -+ 170201. 0.041 -0.840 1.000 1.119 0.041 -+ 852921. 0.037 -0.848 1.000 1.112 0.037 -+ 697705. 0.037 -0.817 1.000 1.109 0.037 -+ 1447645. 0.039 -0.827 0.944 1.115 0.039 -- 1839241. 0.036 -0.840 1.000 1.114 0.036 -+ 1001477. 0.041 -0.852 1.000 1.110 0.041 -+ 410665. 0.038 -0.834 1.000 1.112 0.038 -+ 887205. 0.039 -0.827 1.000 1.108 0.039 -+ 874349. 0.040 -0.841 1.000 1.116 0.040 -+ 478737. 0.042 -0.822 1.000 1.104 0.042 -+ 1229893. 0.041 -0.829 0.944 1.114 0.041 -- 1874237. 0.036 -0.853 1.000 1.118 0.036 -+ 1878017. 0.040 -0.819 1.000 1.115 0.040 -+ 718581. 0.035 -0.826 1.000 1.115 0.035 -+ 1821593. 0.044 -0.801 1.000 1.120 0.044 -+ 1499633. 0.040 -0.800 1.000 1.120 0.040 -+ 333761. 0.041 -0.831 0.944 1.125 0.041 -- 286329. 0.042 -0.833 1.000 1.120 0.042 -+ 1379033. 0.039 -0.828 1.000 1.112 0.039 -+ 726285. 0.038 -0.826 1.000 1.106 0.038 -+ 1764893. 0.041 -0.832 1.000 1.122 0.041 -+ 1262745. 0.036 -0.849 1.000 1.108 0.036 -+ 603709. 0.042 -0.821 0.944 1.113 0.042 -- 1172861. 0.037 -0.835 1.000 1.116 0.037 -+ 1335213. 0.036 -0.847 1.000 1.110 0.036 -+ 384609. 0.039 -0.841 1.000 1.122 0.039 -+ 111345. 0.038 -0.835 1.000 1.115 0.038 -+ 140397. 0.041 -0.832 1.000 1.113 0.041 -+ 943293. 0.047 -0.827 0.944 1.116 0.047 -- 1058985. 0.040 -0.836 1.000 1.121 0.040 -+ 1621645. 0.038 -0.837 1.000 1.122 0.038 -+ 145257. 0.037 -0.841 1.000 1.104 0.037 -+ 1330473. 0.041 -0.821 1.000 1.100 0.041 -+ 1180021. 0.040 -0.832 1.000 1.109 0.040 -+ 457529. 0.043 -0.817 1.000 1.117 0.043 -+ 245145. 0.036 -0.829 1.000 1.116 0.036 -+ 991073. 0.042 -0.796 1.000 1.126 0.042 -+ 761061. 0.037 -0.848 1.000 1.105 0.037 -+ 1233725. 0.039 -0.837 1.000 1.122 0.039 -+ 1083569. 0.038 -0.823 1.000 1.125 0.038 -+ 1056737. 0.039 -0.842 1.000 1.109 0.039 -+ 1225725. 0.038 -0.812 1.000 1.120 0.038 -+ 1981097. 0.038 -0.839 1.000 1.126 0.038 -+ 246745. 0.042 -0.847 1.000 1.108 0.042 -+ 1385877. 0.045 -0.825 1.000 1.126 0.045 -+ 1018433. 0.041 -0.829 0.944 1.119 0.041 -- 1889069. 0.040 -0.821 1.000 1.120 0.040 -+ 1770733. 0.046 -0.804 1.000 1.122 0.046 -+ 1730937. 0.037 -0.839 1.000 1.112 0.037 -+ 637929. 0.043 -0.816 1.000 1.131 0.043 -+ 389721. 0.040 -0.827 1.000 1.117 0.040 -+ 1837765. 0.038 -0.841 1.000 1.123 0.038 -+ 1400877. 0.041 -0.839 1.000 1.118 0.041 -+ 303457. 0.041 -0.809 0.944 1.127 0.041 -- 1354417. 0.043 -0.816 1.000 1.122 0.043 -+ 772361. 0.037 -0.847 1.000 1.122 0.037 -+ 2023965. 0.038 -0.822 1.000 1.112 0.038 -+ 1146701. 0.042 -0.801 1.000 1.126 0.042 -+ 571681. 0.043 -0.829 1.000 1.121 0.043 -+ 1233589. 0.039 -0.828 1.000 1.116 0.039 -+ 1358369. 0.039 -0.823 1.000 1.119 0.039 -+ 1957897. 0.043 -0.833 0.944 1.111 0.043 -- 1035741. 0.039 -0.846 1.000 1.121 0.039 -+ 661937. 0.043 -0.832 1.000 1.124 0.043 -+ 1903325. 0.039 -0.856 1.000 1.118 0.039 -+ 872941. 0.046 -0.770 1.000 1.111 0.046 -+ 1045101. 0.041 -0.815 1.000 1.112 0.041 -+ 1843145. 0.035 -0.843 1.000 1.107 0.035 -+ 629177. 0.043 -0.842 1.000 1.118 0.043 -+ 1760641. 0.035 -0.806 1.000 1.125 0.035 -+ 84437. 0.036 -0.827 1.000 1.117 0.036 -+ 1143929. 0.045 -0.842 1.000 1.116 0.045 -+ 1635773. 0.039 -0.844 1.000 1.118 0.039 -+ 1277653. 0.041 -0.834 1.000 1.114 0.041 -+ 1124981. 0.046 -0.835 1.000 1.113 0.046 -+ 1428857. 0.042 -0.847 1.000 1.117 0.042 -+ 614201. 0.041 -0.816 0.944 1.112 0.041 -- 1597213. 0.038 -0.849 1.000 1.116 0.038 -+ 1332017. 0.041 -0.834 1.000 1.116 0.041 -+ 1190989. 0.041 -0.810 1.000 1.116 0.041 -+ 484045. 0.039 -0.827 1.000 1.118 0.039 -+ 388825. 0.040 -0.840 1.000 1.119 0.040 -+ 1340501. 0.044 -0.819 1.000 1.114 0.044 -+ 411049. 0.041 -0.842 0.944 1.104 0.041 -- 2055245. 0.036 -0.827 1.000 1.112 0.036 -+ 1887617. 0.037 -0.819 1.000 1.116 0.037 -+ 1049477. 0.037 -0.807 1.000 1.115 0.037 -+ 1053081. 0.046 -0.840 1.000 1.115 0.046 -+ 1071101. 0.040 -0.823 1.000 1.107 0.040 -+ 1161201. 0.042 -0.819 1.000 1.122 0.042 -+ 1611701. 0.041 -0.846 0.944 1.123 0.041 -- 1767049. 0.041 -0.822 1.000 1.117 0.041 -+ 446637. 0.038 -0.834 1.000 1.114 0.038 -+ 136033. 0.038 -0.835 1.000 1.109 0.038 -+ 680165. 0.040 -0.829 1.000 1.127 0.040 -+ 1303673. 0.036 -0.846 1.000 1.113 0.036 -+ 226909. 0.038 -0.824 0.944 1.118 0.038 -- 1134545. 0.039 -0.827 1.000 1.117 0.039 -+ 1478421. 0.039 -0.821 1.000 1.108 0.039 -+ 1100649. 0.038 -0.825 1.000 1.117 0.038 -+ 1308941. 0.036 -0.816 1.000 1.128 0.036 -+ 253249. 0.040 -0.842 1.000 1.116 0.040 -+ 1266245. 0.041 -0.814 1.000 1.127 0.041 -+ 39769. 0.039 -0.837 1.000 1.104 0.039 -+ 198845. 0.038 -0.819 1.000 1.124 0.038 -+ 994225. 0.038 -0.840 1.000 1.114 0.038 -+ 776821. 0.039 -0.839 1.000 1.113 0.039 -+ 1786953. 0.041 -0.839 0.944 1.125 0.041 -- 546157. 0.039 -0.838 1.000 1.113 0.039 -+ 633633. 0.040 -0.771 1.000 1.120 0.040 -+ 1071013. 0.040 -0.826 1.000 1.126 0.040 -+ 1160761. 0.039 -0.835 1.000 1.114 0.039 -+ 1609501. 0.040 -0.844 1.000 1.113 0.040 -+ 1756049. 0.038 -0.813 1.000 1.117 0.038 -+ 394261. 0.044 -0.821 0.944 1.111 0.044 -- 1837833. 0.038 -0.824 1.000 1.106 0.038 -+ 997577. 0.038 -0.826 1.000 1.119 0.038 -+ 2084665. 0.041 -0.818 1.000 1.112 0.041 -+ 631481. 0.042 -0.854 0.944 1.115 0.042 -- 800557. 0.038 -0.828 1.000 1.123 0.038 -+ 502817. 0.040 -0.843 1.000 1.112 0.040 -+ 66757. 0.048 -0.824 1.000 1.112 0.048 -+ 992701. 0.051 -0.794 0.944 1.076 0.051 -- 1778285. 0.037 -0.820 1.000 1.115 0.037 -+ 1205885. 0.037 -0.826 1.000 1.117 0.037 -+ 965157. 0.036 -0.827 1.000 1.124 0.036 -+ 151529. 0.040 -0.815 1.000 1.124 0.040 -+ 1905633. 0.047 -0.824 0.944 1.113 0.047 -- 241177. 0.043 -0.829 1.000 1.112 0.043 -+ 1106961. 0.041 -0.833 1.000 1.122 0.041 -+ 1765229. 0.041 -0.815 1.000 1.118 0.041 -+ 338589. 0.042 -0.840 0.944 1.107 0.042 -- 421569. 0.036 -0.830 1.000 1.111 0.036 -+ 1435781. 0.042 -0.821 0.944 1.115 0.042 -- 1692945. 0.041 -0.835 1.000 1.107 0.041 -+ 53465. 0.041 -0.833 1.000 1.114 0.041 -+ 1007497. 0.039 -0.847 1.000 1.115 0.039 -+ 694069. 0.037 -0.812 0.944 1.119 0.037 -- 1403117. 0.041 -0.827 1.000 1.121 0.041 -+ 1373193. 0.039 -0.831 1.000 1.113 0.039 -+ 1294081. 0.039 -0.845 1.000 1.117 0.039 -+ 90533. 0.040 -0.846 1.000 1.115 0.040 -+ 894745. 0.039 -0.824 1.000 1.122 0.039 -+ 452665. 0.045 -0.847 1.000 1.109 0.045 -+ 178949. 0.042 -0.828 0.944 1.118 0.042 -- 1779813. 0.039 -0.842 1.000 1.112 0.039 -+ 1094277. 0.037 -0.819 1.000 1.125 0.037 -+ 650597. 0.040 -0.831 1.000 1.109 0.040 -+ 429953. 0.038 -0.818 1.000 1.124 0.038 -+ 1564337. 0.039 -0.834 1.000 1.119 0.039 -+ 187989. 0.040 -0.827 1.000 1.116 0.040 -+ 1253501. 0.038 -0.825 1.000 1.114 0.038 -+ 1729233. 0.040 -0.827 1.000 1.126 0.040 -+ 285169. 0.040 -0.841 1.000 1.108 0.040 -+ 1315325. 0.039 -0.846 1.000 1.125 0.039 -+ 282309. 0.038 -0.825 1.000 1.124 0.038 -+ 682381. 0.039 -0.830 1.000 1.115 0.039 -+ 1960677. 0.039 -0.828 0.944 1.103 0.039 -- 263065. 0.042 -0.834 1.000 1.121 0.042 -+ 1498377. 0.040 -0.835 1.000 1.120 0.040 -+ 282357. 0.041 -0.843 1.000 1.123 0.041 -+ 1277081. 0.042 -0.832 0.944 1.119 0.042 -- 1338809. 0.043 -0.836 1.000 1.115 0.043 -+ 339573. 0.040 -0.830 1.000 1.118 0.040 -+ 6713. 0.040 -0.838 1.000 1.108 0.040 -+ 1421065. 0.041 -0.822 1.000 1.126 0.041 -+ 1832345. 0.038 -0.832 1.000 1.118 0.038 -+ 1917837. 0.036 -0.831 1.000 1.125 0.036 -+ 346197. 0.043 -0.829 0.944 1.123 0.043 -- 165125. 0.042 -0.833 0.944 1.126 0.042 -- 1788025. 0.039 -0.851 0.944 1.118 0.039 -- 1746961. 0.040 -0.836 1.000 1.120 0.040 -+ 2088137. 0.040 -0.839 1.000 1.122 0.040 -+ 881605. 0.037 -0.829 1.000 1.103 0.037 -+ 986665. 0.042 -0.815 0.944 1.122 0.042 -- 453557. 0.043 -0.800 0.944 1.130 0.043 -- 1766257. 0.040 -0.831 1.000 1.128 0.040 -+ 724641. 0.045 -0.828 0.944 1.114 0.045 -- 866409. 0.042 -0.831 1.000 1.115 0.042 -+ 1865169. 0.042 -0.843 0.944 1.109 0.042 -- 137741. 0.039 -0.843 1.000 1.119 0.039 -+ 14521. 0.040 -0.823 1.000 1.115 0.040 -+ 1286521. 0.039 -0.835 1.000 1.115 0.039 -+ 1991045. 0.035 -0.819 1.000 1.116 0.035 -+ 1815125. 0.038 -0.847 1.000 1.115 0.038 -+ 1811265. 0.035 -0.831 1.000 1.117 0.035 -+ 1462021. 0.039 -0.827 1.000 1.116 0.039 -+ 987297. 0.038 -0.850 1.000 1.106 0.038 -+ 464681. 0.039 -0.839 1.000 1.109 0.039 -+ 681877. 0.038 -0.832 0.944 1.124 0.038 -- 141149. 0.039 -0.852 1.000 1.109 0.039 -+ 898941. 0.037 -0.832 1.000 1.126 0.037 -+ 2063493. 0.042 -0.846 1.000 1.116 0.042 -+ 1024757. 0.043 -0.846 1.000 1.115 0.043 -+ 830837. 0.038 -0.812 1.000 1.116 0.038 -+ 773865. 0.038 -0.832 1.000 1.117 0.038 -+ 394497. 0.040 -0.840 1.000 1.112 0.040 -+ 732037. 0.040 -0.824 1.000 1.105 0.040 -+ 2016869. 0.039 -0.824 1.000 1.118 0.039 -+ 1004409. 0.041 -0.821 0.944 1.118 0.041 -- 1234889. 0.042 -0.812 1.000 1.119 0.042 -+ 90077. 0.039 -0.835 1.000 1.118 0.039 -+ 1523709. 0.040 -0.787 0.944 1.117 0.040 -- 1029041. 0.039 -0.846 1.000 1.123 0.039 -+ 189073. 0.036 -0.806 1.000 1.125 0.036 -+ 1627069. 0.039 -0.817 1.000 1.122 0.039 -+ 1774901. 0.040 -0.842 1.000 1.112 0.040 -+ 404677. 0.040 -0.850 1.000 1.122 0.040 -+ 1467225. 0.038 -0.829 1.000 1.109 0.038 -+ 1193. 0.039 -0.828 1.000 1.112 0.039 -+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 141 0.040 - 0.060 115 0.060 - 0.080 0 0.080 - 0.100 0 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 597829. with CFOM = 0.0341 1.2 seconds elapsed time Tangent expanded to 294 out of 294 E greater than 1.200 Highest memory used = 1302 / 1741 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 2008lsh161_1 in Cc Maximum = 404.62, minimum = -105.50 highest memory used = 8730 / 7126 0.0 seconds elapsed time Peak list optimization RE = 0.205 for 15 surviving atoms and 294 E-values Highest memory used = 1545 / 2646 0.0 seconds elapsed time E-Fourier for 2008lsh161_1 in Cc Maximum = 403.73, minimum = -102.87 highest memory used = 8730 / 7126 0.0 seconds elapsed time Peak list optimization RE = 0.194 for 15 surviving atoms and 294 E-values Highest memory used = 1545 / 2646 0.0 seconds elapsed time E-Fourier for 2008lsh161_1 in Cc Maximum = 423.27, minimum = -97.82 highest memory used = 8730 / 7126 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 9 8 16 7 6 5 2 3 21 4 20 17 1 11 13 10 12 12 13 11 14 15 Atom Peak x y z SOF Height Distances and Angles 1 423. 0.3552 0.0403 0.6077 1.000 2.16 0 4 1.425 0 10 1.204 128.4 0 12 1.215 128.8 102.0 0 17 1.345 87.2 96.9 95.6 0 20 1.369 50.1 78.4 172.8 91.5 2 333. 0.0471 0.1156 0.7346 1.000 1.73 0 4 1.397 0 6 1.360 120.5 0 20 1.277 52.3 171.3 0 21 1.303 112.2 127.3 60.0 3 332. 0.0451 0.1157 0.4823 1.000 1.85 0 4 1.387 0 5 1.355 121.6 4 320. 0.1453 0.0895 0.6076 1.000 1.89 0 1 1.425 0 2 1.397 120.8 0 3 1.387 121.5 117.5 0 17 1.911 44.7 110.0 110.6 0 20 1.183 62.5 58.6 175.5 73.6 5 316. -0.1513 0.1630 0.4820 1.000 1.61 0 3 1.355 0 7 1.420 122.7 6 312. -0.1508 0.1630 0.7336 1.000 1.49 0 2 1.360 0 7 1.409 123.6 7 305. -0.2632 0.1898 0.6085 1.000 1.41 0 5 1.420 0 6 1.409 114.0 0 8 1.449 122.3 123.7 0 16 1.887 115.0 115.8 39.0 8 278. -0.4705 0.2410 0.6072 1.000 1.17 0 7 1.449 0 9 1.603 112.5 0 16 1.188 90.8 156.7 9 207. -0.3145 0.3080 0.6078 1.000 2.53 0 8 1.603 10 185. 0.4478 0.0112 0.7071 1.000 2.15 0 1 1.204 0 11 1.261 126.6 0 12 1.881 39.2 165.7 0 13 1.785 149.4 32.2 156.8 0 14 1.564 119.9 113.4 81.0 87.0 0 17 1.910 44.4 112.6 60.1 143.1 111.0 0 20 1.631 55.3 71.4 94.3 97.6 175.2 66.0 11 178. 0.3955 0.0213 0.8363 1.000 1.99 0 10 1.261 0 13 0.985 104.7 0 20 1.714 64.4 143.3 0 21 1.795 107.3 134.2 43.1 2 12 1.782 141.3 42.3 153.0 111.2 12 177. 0.4543 0.0115 0.5077 1.000 2.28 0 1 1.215 0 10 1.881 38.8 0 15 1.571 119.0 80.5 0 17 1.899 44.8 60.7 110.9 1 11 1.782 147.9 154.6 88.0 144.6 3 13 1.246 125.9 163.8 115.1 114.1 32.2 13 173. 0.3944 -0.0204 0.8805 1.000 1.50 0 10 1.785 0 11 0.985 43.1 2 12 1.246 142.6 105.5 14 166. 0.6719 -0.0429 0.6824 1.000 2.43 0 10 1.564 0 15 1.375 99.2 15 161. 0.6774 -0.0428 0.5366 1.000 2.53 0 12 1.571 0 14 1.375 99.3 16 113. -0.6686 0.2052 0.6077 1.000 0.00 0 7 1.887 0 8 1.188 50.2 17 92. 0.5616 0.0850 0.6077 1.000 3.47 0 1 1.345 0 4 1.911 48.1 0 10 1.910 38.7 76.6 0 12 1.899 39.6 77.4 59.2 0 20 1.944 44.8 35.7 50.1 84.3 20 81. 0.2130 0.0682 0.7186 1.000 1.86 0 1 1.369 0 2 1.277 136.0 0 4 1.183 67.4 69.1 0 10 1.631 46.3 174.6 113.7 0 11 1.714 90.4 132.8 157.8 44.2 0 17 1.944 43.8 114.0 70.6 63.9 93.2 0 21 1.290 160.3 61.0 129.9 115.8 71.8 126.6 21 79. 0.1585 0.0880 0.8452 1.000 1.80 0 2 1.303 0 11 1.795 124.1 0 20 1.290 59.0 65.1 Atom Code x y z Height Symmetry transformation 11 1 0.3955 -0.0213 0.3363 1.77 0.0000+X 0.0000-Y -0.5000+Z 12 2 0.4543 -0.0115 1.0077 1.77 0.0000+X 0.0000-Y 0.5000+Z 13 3 0.3944 0.0204 0.3805 2.21 0.0000+X 0.0000-Y -0.5000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 18 84. 0.0447 0.2675 0.8553 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 19 82. 0.0344 0.2670 0.3633 1.000 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 20:03:23 Total elapsed time: 1.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++