++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 17:53:02 on 03-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh068 in Pna2(1) CELL 0.71073 10.0265 4.5597 29.0659 90.000 90.000 90.000 ZERR 6.00 0.0003 0.0002 0.0011 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O UNIT 54 66 6 18 V = 1328.83 At vol = 17.0 F(000) = 576.0 mu = 0.10 mm-1 Max single Patterson vector = 18.5 cell wt = 1087.13 rho = 1.358 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 1 0 1 0 0 0 0 -1 h k l F*F Sigma Why Rejected 0.00 1.00 0.00 4.33 0.82 Observed but should be systematically absent -1.00 0.00 3.00 6.18 1.08 Observed but should be systematically absent -1.00 0.00 -3.00 3.42 0.59 Observed but should be systematically absent 1.00 0.00 3.00 4.36 0.47 Observed but should be systematically absent 1.00 0.00 -3.00 3.31 0.62 Observed but should be systematically absent 1.00 0.00 3.00 4.18 0.54 Observed but should be systematically absent 1.00 0.00 -3.00 4.22 0.53 Observed but should be systematically absent -1.00 0.00 -3.00 5.25 0.51 Observed but should be systematically absent 0.00 0.00 5.00 3.29 0.60 Observed but should be systematically absent 0.00 0.00 7.00 3.86 0.83 Observed but should be systematically absent 1.00 0.00 -7.00 2.89 0.70 Observed but should be systematically absent 8707 Reflections read, of which 964 rejected Maximum h, k, l and 2-Theta = 12. 5. 37. 54.96 1541 Unique reflections, of which 1364 observed R(int) = 0.0468 R(sigma) = 0.0408 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) 0. 15. 27. 49. 50. 64. 47. 68. 83. 114. 170. 230. 330. N(measured) 1. 15. 27. 49. 50. 67. 47. 70. 85. 118. 176. 254. 420. N(theory) 3. 15. 27. 49. 51. 68. 48. 70. 86. 118. 178. 254. 420. 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 = 3110 / 7705 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 427 354 290 246 215 175 140 121 93 69 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.082 0.973 0.922 0.824 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh068 in Pna2(1) 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 118 mtpr 40 mnqr 10 TREF np 256. nE 177 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -28 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 118 Reflections and 1126. unique TPR for phase annealing 177 Phases refined using 3336. unique TPR 191 Reflections and 3910. unique TPR for R(alpha) 0.0 seconds elapsed time 1065 Unique negative quartets found, 912 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 3230 / 18740 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 0 1.652 0.25 8 0 0 1.648 1.00 8 2 0 1.215 0.48 Expected value of Sigma-1 = 0.931 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 0 5 2.261 random phase 1 1 2 1.979 random phase 2 1 3 1.754 random phase 3 2 3 1.981 random phase 2 1 12 2.065 random phase 4 1 10 1.980 random phase 2 0 3 1.387 random phase 2 0 6 1.414 random phase 2 0 14 1.471 random phase 2 1 11 1.539 random phase 8 0 0 1.648 0 sigma-1 = 1.000 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 190 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4913 / 52195 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh068 in Pna2(1) Phase annealing cycle: 1 Beta = 0.18068 Ralpha 0.099 0.148 0.130 0.065 0.136 0.101 0.082 0.072 0.075 0.067 0.093 0.098 0.074 0.098 0.064 0.107 0.097 0.131 0.074 0.073 Nqual -0.628-0.332-0.382-0.500-0.378-0.021-0.116-0.353-0.532-0.502-0.395-0.232-0.555-0.398-0.302-0.174-0.346 0.101-0.467-0.477 Mabs 0.947 0.882 0.946 1.056 0.892 0.981 1.038 1.072 1.048 1.179 0.957 0.897 1.075 1.005 1.034 0.969 0.977 0.905 1.060 1.132 Phase annealing cycle: 2 Beta = 0.20075 Ralpha 0.174 0.236 0.145 0.058 0.147 0.118 0.108 0.055 0.070 0.052 0.142 0.150 0.081 0.152 0.060 0.142 0.106 0.154 0.063 0.059 Nqual -0.655-0.453-0.553-0.642-0.460-0.428-0.460-0.588-0.611-0.665-0.562-0.549-0.708-0.558-0.658-0.319-0.500-0.505-0.649-0.696 Mabs 0.822 0.754 0.840 1.013 0.836 0.889 0.908 1.052 1.000 1.077 0.857 0.812 0.974 0.879 1.031 0.844 0.898 0.869 1.017 1.037 Phase annealing cycle: 3 Beta = 0.22306 Ralpha 0.137 0.252 0.140 0.057 0.114 0.067 0.071 0.057 0.055 0.054 0.119 0.146 0.061 0.151 0.062 0.092 0.051 0.091 0.052 0.054 Nqual -0.678-0.548-0.579-0.710-0.505-0.634-0.522-0.658-0.694-0.659-0.615-0.619-0.667-0.636-0.720-0.449-0.595-0.659-0.710-0.724 Mabs 0.857 0.755 0.831 1.075 0.904 1.008 0.969 1.080 1.064 1.074 0.868 0.842 1.027 0.867 1.055 0.910 1.014 0.947 1.091 1.070 Phase annealing cycle: 4 Beta = 0.24784 Ralpha 0.155 0.168 0.131 0.049 0.073 0.082 0.063 0.052 0.055 0.053 0.144 0.116 0.050 0.145 0.056 0.099 0.056 0.091 0.053 0.046 Nqual -0.723-0.590-0.645-0.646-0.694-0.643-0.506-0.706-0.688-0.678-0.669-0.606-0.655-0.653-0.666-0.547-0.700-0.623-0.626-0.637 Mabs 0.825 0.806 0.844 1.052 0.967 0.958 0.992 1.097 1.060 1.069 0.853 0.864 1.067 0.880 1.049 0.925 1.032 0.959 1.104 1.082 Phase annealing cycle: 5 Beta = 0.27538 Ralpha 0.106 0.130 0.115 0.055 0.051 0.062 0.055 0.052 0.047 0.056 0.113 0.085 0.056 0.104 0.048 0.090 0.046 0.061 0.056 0.047 Nqual -0.769-0.597-0.583-0.714-0.686-0.635-0.645-0.716-0.705-0.701-0.698-0.625-0.665-0.643-0.704-0.619-0.691-0.643-0.713-0.640 Mabs 0.898 0.843 0.884 1.086 1.068 1.030 1.065 1.113 1.088 1.082 0.882 0.949 1.078 0.930 1.102 0.949 1.059 1.042 1.105 1.109 Phase annealing cycle: 6 Beta = 0.30598 Ralpha 0.092 0.112 0.123 0.048 0.051 0.056 0.048 0.054 0.050 0.053 0.102 0.078 0.059 0.095 0.048 0.082 0.047 0.067 0.055 0.051 Nqual -0.708-0.657-0.554-0.730-0.712-0.648-0.618-0.694-0.733-0.711-0.743-0.613-0.674-0.659-0.711-0.603-0.654-0.674-0.629-0.649 Mabs 0.933 0.901 0.880 1.100 1.113 1.066 1.090 1.094 1.088 1.112 0.902 0.990 1.078 0.944 1.102 0.950 1.088 1.051 1.103 1.130 Phase annealing cycle: 7 Beta = 0.33998 Ralpha 0.107 0.094 0.101 0.046 0.047 0.064 0.048 0.046 0.045 0.052 0.131 0.059 0.050 0.100 0.046 0.089 0.047 0.058 0.053 0.047 Nqual -0.690-0.707-0.621-0.725-0.705-0.681-0.667-0.687-0.737-0.658-0.731-0.642-0.690-0.607-0.698-0.670-0.671-0.721-0.689-0.702 Mabs 0.922 0.933 0.900 1.092 1.085 1.023 1.110 1.099 1.089 1.091 0.874 1.052 1.095 0.953 1.086 0.968 1.102 1.052 1.105 1.102 Phase annealing cycle: 8 Beta = 0.37775 Ralpha 0.106 0.076 0.095 0.048 0.053 0.064 0.050 0.048 0.048 0.062 0.106 0.045 0.046 0.082 0.045 0.082 0.044 0.051 0.053 0.049 Nqual -0.711-0.696-0.624-0.717-0.713-0.657-0.683-0.686-0.711-0.672-0.789-0.727-0.707-0.675-0.687-0.731-0.688-0.715-0.715-0.720 Mabs 0.933 0.995 0.898 1.095 1.069 1.037 1.103 1.115 1.086 1.116 0.911 1.118 1.114 0.962 1.129 0.984 1.109 1.095 1.105 1.116 Phase annealing cycle: 9 Beta = 0.41973 Ralpha 0.104 0.046 0.109 0.047 0.053 0.051 0.044 0.049 0.053 0.064 0.100 0.044 0.047 0.076 0.050 0.069 0.045 0.058 0.048 0.052 Nqual -0.680-0.686-0.698-0.690-0.696-0.651-0.717-0.695-0.722-0.732-0.742-0.757-0.738-0.664-0.688-0.679-0.664-0.744-0.729-0.721 Mabs 0.936 1.061 0.883 1.082 1.083 1.076 1.097 1.112 1.112 1.098 0.933 1.092 1.102 0.970 1.127 0.999 1.127 1.095 1.113 1.087 Phase annealing cycle: 10 Beta = 0.46636 Ralpha 0.105 0.046 0.107 0.047 0.056 0.051 0.047 0.054 0.054 0.059 0.091 0.049 0.047 0.092 0.042 0.056 0.043 0.055 0.050 0.059 Nqual -0.738-0.735-0.682-0.702-0.686-0.692-0.711-0.693-0.736-0.739-0.676-0.740-0.717-0.687-0.682-0.691-0.693-0.752-0.720-0.717 Mabs 0.948 1.142 0.923 1.095 1.091 1.097 1.126 1.115 1.105 1.079 0.939 1.107 1.109 0.950 1.132 1.072 1.120 1.093 1.119 1.105 Phase refinement cycle: 1 Ralpha 0.254 0.078 0.310 0.090 0.102 0.095 0.090 0.091 0.093 0.089 0.261 0.091 0.091 0.243 0.088 0.094 0.090 0.094 0.085 0.090 Nqual -0.536-0.648-0.459-0.666-0.705-0.626-0.640-0.662-0.675-0.670-0.539-0.681-0.647-0.456-0.624-0.598-0.636-0.632-0.669-0.700 Mabs 0.732 0.904 0.690 0.892 0.875 0.872 0.888 0.888 0.887 0.884 0.724 0.889 0.885 0.747 0.888 0.878 0.885 0.887 0.890 0.896 Phase refinement cycle: 2 Ralpha 0.097 0.070 0.117 0.064 0.064 0.065 0.064 0.067 0.065 0.064 0.106 0.064 0.059 0.094 0.065 0.068 0.065 0.061 0.062 0.062 Nqual -0.624-0.787-0.598-0.781-0.752-0.752-0.778-0.757-0.762-0.775-0.639-0.763-0.765-0.485-0.751-0.780-0.778-0.739-0.770-0.776 Mabs 1.020 1.179 0.992 1.176 1.183 1.196 1.195 1.181 1.186 1.176 1.014 1.181 1.189 1.035 1.185 1.181 1.182 1.193 1.178 1.180 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.097 -0.597 0.985 0.984 0.121 -++ 810089. 0.057 -0.718 0.985 1.150 0.058 -++ 1953293. 0.090 -0.655 0.985 1.028 0.099 -++ 1377857. 0.059 -0.760 0.985 1.146 0.059 -++ 597829. 0.056 -0.749 0.985 1.153 0.056 -++ 891993. 0.060 -0.754 0.985 1.145 0.060 -++ 265661. 0.063 -0.767 0.985 1.135 0.063 -++ 1328305. 0.058 -0.726 0.985 1.140 0.059 -++ 350069. 0.058 -0.751 0.985 1.143 0.058 -++ 1750345. 0.056 -0.726 0.985 1.141 0.057 -++ 363117. 0.126 -0.594 0.985 0.960 0.150 -++ 1815585. 0.055 -0.733 0.985 1.146 0.055 -++ 689317. 0.053 -0.773 0.985 1.149 0.053 -++ 1349433. 0.098 -0.613 0.985 0.992 0.116 -++ 455709. 0.058 -0.756 0.985 1.143 0.058 -++ 181393. 0.061 -0.719 0.985 1.137 0.062 -++ 906965. 0.060 -0.728 0.985 1.157 0.060 -++ 340521. 0.056 -0.747 0.985 1.150 0.056 -++ 1702605. 0.056 -0.751 0.985 1.157 0.056 -++ 124417. 0.059 -0.768 0.985 1.147 0.059 -++ 622085. 0.059 -0.762 0.985 1.144 0.059 -++ 1013273. 0.052 -0.733 0.985 1.132 0.052* -++ 872061. 0.052 -0.720 0.985 1.161 0.053 -++ 166001. 0.062 -0.737 0.985 1.154 0.062 -++ 830005. 0.106 -0.570 1.000 0.964 0.138 -+- 2052873. 0.058 -0.756 0.985 1.129 0.058 -++ 1875757. 0.057 -0.719 0.985 1.123 0.057 -++ 990177. 0.061 -0.755 0.985 1.162 0.061 -++ 756581. 0.060 -0.729 0.985 1.143 0.060 -++ 1685753. 0.072 -0.579 0.985 1.056 0.102 -++ 40157. 0.062 -0.734 0.985 1.142 0.063 -++ 200785. 0.090 -0.445 0.985 0.978 0.183 -++ 70301. 0.063 -0.713 0.985 1.145 0.064 -++ 1995085. 0.056 -0.763 0.985 1.162 0.056 -++ 1586817. 0.091 -0.420 0.985 0.993 0.199 -++ 1642629. 0.079 -0.477 0.985 0.966 0.153 -++ 15369. 0.054 -0.748 0.985 1.152 0.054 -++ 1035749. 0.060 -0.727 0.985 1.145 0.061 -++ 1041549. 0.082 -0.400 0.985 1.006 0.204 -++ 1261365. 0.110 -0.416 0.985 0.985 0.221 -++ 80681. 0.053 -0.762 0.985 1.151 0.053 -++ 1518025. 0.063 -0.769 0.985 1.147 0.063 -++ 399017. 0.061 -0.739 0.985 1.150 0.062 -++ 469885. 0.058 -0.747 0.985 1.148 0.058 -++ 1219837. 0.056 -0.734 0.985 1.146 0.057 -++ 93977. 0.062 -0.733 0.985 1.142 0.062 -++ 851005. 0.063 -0.717 0.985 1.139 0.064 -++ 76845. 0.060 -0.737 0.985 1.148 0.060 -++ 333761. 0.061 -0.751 0.985 1.158 0.061 -++ 982577. 0.060 -0.749 0.985 1.161 0.060 -++ 1447645. 0.055 -0.759 0.985 1.152 0.055 -++ 177441. 0.056 -0.716 0.985 1.148 0.057 -++ 1499633. 0.058 -0.745 0.985 1.138 0.058 -++ 664841. 0.059 -0.788 0.985 1.146 0.059 -++ 719357. 0.060 -0.750 0.985 1.155 0.060 -++ 807597. 0.061 -0.724 0.985 1.148 0.061 -++ 1316197. 0.054 -0.754 0.985 1.143 0.054 -++ 1482665. 0.058 -0.753 0.985 1.154 0.058 -++ 813081. 0.061 -0.721 0.985 1.146 0.062 -++ 296533. 0.061 -0.750 0.985 1.125 0.061 -++ 478737. 0.065 -0.744 0.985 1.157 0.065 -++ 905613. 0.061 -0.738 0.985 1.147 0.061 -++ 874349. 0.060 -0.739 0.985 1.146 0.060 -++ 1878017. 0.057 -0.726 0.985 1.156 0.058 -++ 1681421. 0.095 -0.366 0.985 1.000 0.242 -++ 1323157. 0.059 -0.740 0.985 1.143 0.059 -++ 435857. 0.059 -0.756 0.985 1.145 0.059 -++ 1308801. 0.101 -0.663 0.985 0.997 0.108 -++ 1175145. 0.057 -0.739 0.985 1.151 0.057 -++ 726285. 0.058 -0.710 0.985 1.151 0.059 -++ 1330473. 0.060 -0.743 0.985 1.144 0.060 -++ 1058985. 0.064 -0.723 0.985 1.150 0.065 -++ 1923045. 0.060 -0.718 0.985 1.145 0.061 -++ 1038949. 0.057 -0.743 0.985 1.132 0.057 -++ 1927917. 0.086 -0.305 0.985 1.010 0.284 -++ 1335213. 0.057 -0.755 0.985 1.137 0.057 -++ 844345. 0.059 -0.766 0.985 1.142 0.059 -++ 1180021. 0.055 -0.746 0.985 1.151 0.055 -++ 412661. 0.056 -0.712 0.985 1.156 0.057 -++ 360909. 0.059 -0.747 0.985 1.149 0.059 -++ 1018433. 0.061 -0.762 0.985 1.142 0.061 -++ 2023909. 0.060 -0.752 0.985 1.150 0.060 -++ 457529. 0.063 -0.744 0.985 1.123 0.063 -++ 1923401. 0.059 -0.709 0.985 1.153 0.060 -++ 677105. 0.061 -0.760 0.985 1.127 0.061 -++ 1978385. 0.064 -0.710 0.985 1.157 0.066 -++ 152157. 0.057 -0.737 0.985 1.155 0.057 -++ 1233725. 0.056 -0.783 0.985 1.144 0.056 -++ 266077. 0.059 -0.718 0.985 1.158 0.060 -++ 617645. 0.063 -0.774 0.985 1.140 0.063 -++ 1253649. 0.058 -0.736 0.985 1.150 0.058 -++ 123529. 0.058 -0.726 0.985 1.144 0.058 -++ 1770733. 0.052 -0.727 0.985 1.142 0.053 -++ 1796609. 0.060 -0.744 0.985 1.140 0.060 -++ 1330385. 0.062 -0.740 0.985 1.154 0.062 -++ 752045. 0.055 -0.725 0.985 1.153 0.056 -++ 743493. 0.061 -0.751 0.985 1.147 0.061 -++ 1212533. 0.060 -0.743 0.985 1.165 0.060 -++ 1404549. 0.066 -0.767 0.985 1.158 0.066 -++ 1709113. 0.056 -0.780 0.985 1.151 0.056 -++ 872941. 0.061 -0.737 0.985 1.133 0.062 -++ 953197. 0.054 -0.726 0.985 1.157 0.055 -++ 1467493. 0.064 -0.720 0.985 1.154 0.065 -++ 772361. 0.059 -0.737 0.985 1.160 0.059 -++ 1810109. 0.058 -0.752 0.985 1.148 0.058 -++ 1035741. 0.062 -0.761 0.985 1.145 0.062 -++ 1826773. 0.060 -0.727 0.985 1.138 0.061 -++ 500389. 0.058 -0.716 0.985 1.142 0.059 -++ 1923669. 0.057 -0.726 0.985 1.152 0.058 -++ 1498117. 0.057 -0.741 0.985 1.151 0.057 -++ 1643025. 0.060 -0.771 0.985 1.151 0.060 -++ 1903933. 0.056 -0.762 0.985 1.161 0.056 -++ 852829. 0.064 -0.754 0.985 1.145 0.064 -++ 497905. 0.061 -0.736 0.985 1.162 0.062 -++ 1890493. 0.054 -0.738 0.985 1.146 0.054 -++ 1143929. 0.056 -0.736 0.985 1.132 0.056 -++ 1976317. 0.058 -0.742 0.985 1.162 0.058 -++ 733881. 0.061 -0.719 0.985 1.144 0.062 -++ 2072985. 0.057 -0.712 0.985 1.140 0.059 -++ 1635773. 0.060 -0.733 0.985 1.147 0.060 -++ 99581. 0.061 -0.744 0.985 1.152 0.061 -++ 1803557. 0.052 -0.722 0.985 1.139 0.053 -++ 1031201. 0.060 -0.742 0.985 1.148 0.061 -++ 567205. 0.061 -0.741 0.985 1.158 0.061 -++ 1525341. 0.062 -0.746 0.985 1.169 0.062 -++ 1615833. 0.062 -0.763 0.985 1.156 0.062 -++ 1231117. 0.055 -0.723 0.985 1.152 0.056 -++ 1277653. 0.062 -0.731 0.985 1.142 0.062 -++ 411049. 0.055 -0.731 0.985 1.135 0.055 -++ 2055245. 0.057 -0.737 0.985 1.154 0.057 -++ 1887617. 0.054 -0.730 0.985 1.137 0.055 -++ 1049477. 0.054 -0.747 0.985 1.157 0.054 -++ 1053081. 0.065 -0.753 0.985 1.136 0.065 -++ 1071101. 0.052 -0.706 0.985 1.136 0.054 -++ 1161201. 0.060 -0.734 0.985 1.146 0.060 -++ 1767049. 0.064 -0.763 0.985 1.154 0.064 -++ 136033. 0.061 -0.740 0.985 1.133 0.061 -++ 680165. 0.055 -0.768 0.985 1.147 0.055 -++ 1303673. 0.059 -0.689 0.985 1.122 0.063 -++ 1134545. 0.065 -0.703 0.985 1.095 0.067 -++ 1100649. 0.065 -0.768 0.985 1.154 0.065 -++ 1308941. 0.055 -0.734 0.985 1.149 0.055 -++ 253249. 0.059 -0.752 0.985 1.150 0.059 -++ 1266245. 0.056 -0.741 0.985 1.156 0.056 -++ 198845. 0.067 -0.762 0.985 1.160 0.067 -++ 994225. 0.058 -0.703 0.985 1.143 0.060 -++ 776821. 0.059 -0.744 0.985 1.145 0.059 -++ 1786953. 0.057 -0.763 0.985 1.148 0.057 -++ 546157. 0.059 -0.745 0.985 1.166 0.059 -++ 633633. 0.056 -0.727 0.985 1.148 0.056 -++ 1071013. 0.055 -0.719 0.985 1.148 0.055 -++ 1160761. 0.055 -0.744 0.985 1.145 0.055 -++ 1609501. 0.061 -0.748 0.985 1.132 0.061 -++ 1756049. 0.058 -0.711 0.985 1.143 0.060 -++ 1288597. 0.057 -0.687 0.985 1.146 0.061 -++ 333785. 0.064 -0.721 0.985 1.129 0.065 -++ 1971305. 0.056 -0.737 0.985 1.132 0.056 -++ 394261. 0.052 -0.734 0.985 1.143 0.052 -++ 1691073. 0.056 -0.744 0.985 1.149 0.056 -++ 1037401. 0.058 -0.749 0.985 1.134 0.058 -++ 241177. 0.060 -0.766 0.985 1.141 0.060 -++ 2053169. 0.060 -0.733 0.985 1.152 0.060 -++ 1668925. 0.059 -0.775 0.985 1.161 0.059 -++ 997577. 0.055 -0.744 0.985 1.148 0.055 -++ 1778285. 0.055 -0.726 0.985 1.150 0.056 -++ 1935441. 0.062 -0.783 0.985 1.148 0.062 -++ 1048129. 0.055 -0.739 0.985 1.147 0.055 -++ 602973. 0.055 -0.750 0.985 1.150 0.055 -++ 1342605. 0.056 -0.749 0.985 1.151 0.056 -++ 2057173. 0.057 -0.726 0.985 1.156 0.058 -++ 1692945. 0.056 -0.747 0.985 1.154 0.056 -++ 21601. 0.060 -0.737 0.985 1.131 0.060 -++ 540025. 0.053 -0.722 0.985 1.155 0.054 -++ 1435781. 0.057 -0.729 0.985 1.157 0.058 -++ 694069. 0.058 -0.773 0.985 1.147 0.058 -++ 892565. 0.056 -0.761 0.985 1.144 0.056 -++ 391669. 0.063 -0.738 0.985 1.144 0.063 -++ 381709. 0.054 -0.733 0.985 1.153 0.054 -++ 510457. 0.056 -0.759 0.985 1.149 0.056 -++ 887449. 0.057 -0.718 0.985 1.146 0.058 -++ 574509. 0.057 -0.738 0.985 1.147 0.057 -++ 267325. 0.060 -0.745 0.985 1.144 0.060 -++ 1287785. 0.058 -0.773 0.985 1.159 0.058 -++ 1089561. 0.059 -0.737 0.985 1.146 0.059 -++ 93949. 0.063 -0.764 0.985 1.162 0.063 -++ 1807841. 0.062 -0.699 0.985 1.134 0.064 -++ 2086497. 0.061 -0.717 0.985 1.145 0.062 -++ 765277. 0.059 -0.759 0.985 1.144 0.059 -++ 766269. 0.057 -0.729 0.985 1.152 0.058 -++ 2043877. 0.059 -0.731 0.985 1.150 0.059 -++ 939945. 0.056 -0.728 0.985 1.146 0.057 -++ 469745. 0.058 -0.790 0.985 1.156 0.058 -++ 91813. 0.057 -0.741 0.985 1.137 0.057 -++ 1359689. 0.059 -0.732 0.985 1.141 0.059 -++ 33025. 0.059 -0.747 0.985 1.146 0.059 -++ 1597953. 0.058 -0.752 0.985 1.138 0.058 -++ 102937. 0.063 -0.712 0.985 1.128 0.064 -++ 1698309. 0.056 -0.734 0.985 1.135 0.056 -++ 2052077. 0.054 -0.726 0.985 1.142 0.054 -++ 1871777. 0.057 -0.740 0.985 1.154 0.057 -++ 266317. 0.055 -0.750 0.985 1.162 0.055 -++ 1342457. 0.062 -0.742 0.985 1.137 0.062 -++ 1338809. 0.061 -0.729 0.985 1.147 0.062 -++ 825625. 0.060 -0.735 0.985 1.154 0.061 -++ 1730985. 0.058 -0.765 0.985 1.145 0.058 -++ 420829. 0.058 -0.760 0.985 1.157 0.058 -++ 1728833. 0.054 -0.734 0.985 1.150 0.054 -++ 174825. 0.057 -0.729 0.985 1.141 0.058 -++ 420773. 0.057 -0.758 0.985 1.148 0.057 -++ 34965. 0.058 -0.758 0.985 1.149 0.058 -++ 219233. 0.055 -0.714 0.985 1.138 0.056 -++ 1346373. 0.063 -0.720 0.985 1.146 0.063 -++ 1928857. 0.055 -0.756 0.985 1.156 0.055 -++ 1018649. 0.055 -0.766 0.985 1.148 0.055 -++ 929481. 0.059 -0.743 0.985 1.146 0.059 -++ 141149. 0.054 -0.715 0.985 1.148 0.055 -++ 2012861. 0.059 -0.737 0.985 1.143 0.059 -++ 65253. 0.059 -0.737 0.985 1.147 0.059 -++ 1675697. 0.060 -0.731 0.985 1.143 0.060 -++ 1083453. 0.059 -0.722 0.985 1.148 0.060 -++ 1865169. 0.060 -0.762 0.985 1.150 0.060 -++ 1255677. 0.055 -0.743 0.985 1.131 0.056 -++ 464681. 0.053 -0.733 0.985 1.142 0.054 -++ 363025. 0.056 -0.716 0.985 1.135 0.057 -++ 1844077. 0.062 -0.706 0.985 1.159 0.064 -++ 1424717. 0.059 -0.750 0.985 1.143 0.059 -++ 1004409. 0.061 -0.765 0.985 1.166 0.061 -++ 1630973. 0.055 -0.732 0.985 1.145 0.056 -++ 1719945. 0.058 -0.740 0.985 1.161 0.059 -++ 311869. 0.054 -0.728 0.985 1.132 0.054 -++ 1725329. 0.063 -0.748 0.985 1.147 0.063 -++ 1583705. 0.056 -0.745 0.985 1.140 0.056 -++ 485897. 0.058 -0.741 0.985 1.124 0.059 -++ 238037. 0.059 -0.715 0.985 1.153 0.060 -++ 1223801. 0.055 -0.737 0.985 1.144 0.055 -++ 1320665. 0.054 -0.724 0.985 1.142 0.054 -++ 32969. 0.061 -0.762 0.985 1.156 0.061 -++ 400469. 0.058 -0.761 0.985 1.148 0.058 -++ 1998393. 0.059 -0.747 0.985 1.145 0.059 -++ 1863409. 0.056 -0.733 0.985 1.153 0.057 -++ 211117. 0.055 -0.733 0.985 1.139 0.055 -++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 148 0.060 - 0.080 79 0.080 - 0.100 1 0.100 - 0.120 8 0.120 - 0.140 3 0.140 - 0.160 3 0.160 - 0.180 2 0.180 - 0.200 4 0.200 - 0.220 2 0.220 - 0.240 4 0.240 - 0.260 1 0.260 - 0.280 0 0.280 - 0.300 1 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 1013273. with CFOM = 0.0522 1.4 seconds elapsed time Tangent expanded to 427 out of 427 E greater than 1.200 Highest memory used = 1854 / 4021 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 2 12 GRID 19.444 -1 -2 5.556 1 2 E-Fourier for 2008lsh068 in Pna2(1) Maximum = 203.24, minimum = -57.32 highest memory used = 8806 / 12901 0.0 seconds elapsed time Peak list optimization RE = 0.161 for 20 surviving atoms and 427 E-values Highest memory used = 1621 / 3843 0.0 seconds elapsed time E-Fourier for 2008lsh068 in Pna2(1) Maximum = 215.15, minimum = -65.78 highest memory used = 8806 / 12901 0.0 seconds elapsed time Peak list optimization RE = 0.160 for 20 surviving atoms and 427 E-values Highest memory used = 1621 / 3843 0.0 seconds elapsed time E-Fourier for 2008lsh068 in Pna2(1) Maximum = 224.50, minimum = -59.75 highest memory used = 8806 / 12901 0.0 seconds elapsed time Molecule 1 scale 0.634 inches = 1.611 cm per Angstrom 24 20 17 22 15 6 9 13 26 5 12 2 2 27 27 8 1 21 8 3 3 4 18 28 14 10 14 28 16 7 19 11 23 25 Atom Peak x y z SOF Height Distances and Angles 1 224. 0.6154 0.3431 0.3268 1.000 1.27 0 8 1.165 0 21 0.974 153.9 0 27 2.004 170.8 18.2 2 219. 0.6795 0.7615 0.3598 1.000 0.73 0 5 1.424 0 8 1.366 122.7 0 26 1.679 43.9 159.9 5 27 1.161 167.5 68.6 123.7 3 209. 0.5619 0.7607 0.2925 1.000 1.11 0 4 1.431 0 8 1.358 122.2 5 27 1.507 177.9 59.8 4 207. 0.4863 0.6305 0.2561 1.000 1.48 0 3 1.431 0 10 1.446 117.2 0 18 1.375 123.2 119.4 0 28 1.897 113.3 72.3 88.4 5 203. 0.7450 0.6331 0.3983 1.000 0.62 0 2 1.424 0 9 1.358 122.1 0 12 1.433 117.0 120.9 0 26 1.183 79.6 85.9 106.1 6 198. 0.8801 0.3575 0.4697 1.000 0.37 0 13 1.317 0 15 1.362 121.9 0 22 1.824 135.1 33.6 7 190. 0.3575 0.3626 0.1820 1.000 2.10 0 14 1.411 0 16 1.416 120.4 8 185. 0.6181 0.5985 0.3265 1.000 1.06 0 1 1.165 0 2 1.366 123.3 0 3 1.358 122.7 114.0 5 27 1.435 170.7 48.9 65.3 9 185. 0.7086 0.6940 0.4423 1.000 1.00 0 5 1.358 0 15 1.443 118.1 0 26 1.735 42.8 119.7 10 178. 0.5281 0.6928 0.2095 1.000 0.97 0 4 1.446 0 16 1.383 119.8 0 28 2.006 64.3 91.8 11 175. 0.4886 0.5996 0.1291 1.000 0.89 0 16 1.313 0 19 1.479 118.2 0 23 0.954 106.2 47.0 0 25 1.841 150.5 78.8 66.4 12 165. 0.8504 0.4298 0.3888 1.000 0.11 0 5 1.433 0 13 1.435 117.7 13 165. 0.9164 0.2959 0.4272 1.000 0.00 0 6 1.317 0 12 1.435 120.8 14 162. 0.3197 0.2986 0.2276 1.000 2.59 0 7 1.411 0 18 1.375 119.6 6 28 1.908 100.3 108.3 15 158. 0.7815 0.5544 0.4790 1.000 0.84 0 6 1.362 0 9 1.443 120.7 0 17 1.365 118.6 120.7 0 22 1.021 98.9 116.2 53.8 16 157. 0.4638 0.5588 0.1730 1.000 1.28 0 7 1.416 0 10 1.383 119.3 0 11 1.313 114.2 126.5 0 23 1.826 130.8 104.0 30.1 17 153. 0.7516 0.6128 0.5239 1.000 1.19 0 15 1.365 0 20 1.432 121.0 0 22 1.123 47.2 120.8 0 24 1.959 140.7 83.1 94.5 18 153. 0.3846 0.4337 0.2635 1.000 2.27 0 4 1.375 0 14 1.375 121.6 19 145. 0.5982 0.8006 0.1163 1.000 0.03 0 11 1.479 0 23 1.083 40.1 20 133. 0.6427 0.8014 0.5358 1.000 1.74 0 17 1.432 21 55. 0.6549 0.1491 0.3238 1.000 1.17 0 1 0.974 0 27 1.120 146.1 22 51. 0.8333 0.6905 0.5005 1.000 0.54 0 6 1.824 0 15 1.021 47.6 0 17 1.123 102.9 78.9 23 49. 0.4931 0.8067 0.1247 1.000 0.69 0 11 0.954 0 16 1.826 43.7 0 19 1.083 92.9 108.3 0 25 1.701 82.7 119.9 97.0 24 48. 0.8318 0.7803 0.5795 1.000 0.85 0 17 1.959 25 46. 0.4350 0.7188 0.0715 1.000 0.85 0 11 1.841 0 23 1.701 30.9 26 43. 0.7945 0.8686 0.3983 1.000 0.15 0 2 1.679 0 5 1.183 56.5 0 9 1.735 90.9 51.3 27 43. 0.6421 -0.0920 0.3298 1.000 1.46 0 1 2.004 0 21 1.120 15.7 1 2 1.161 130.2 130.2 2 3 1.507 109.8 112.7 117.1 3 8 1.435 161.6 166.9 62.5 54.9 28 42. 0.3592 0.8895 0.2299 1.000 1.91 0 4 1.897 0 10 2.006 43.4 4 14 1.908 139.6 127.0 Atom Code x y z Height Symmetry transformation 2 1 0.6795 -0.2385 0.3598 1.49 0.0000+X -1.0000+Y 0.0000+Z 3 2 0.5619 -0.2393 0.2925 1.87 0.0000+X -1.0000+Y 0.0000+Z 8 3 0.6181 -0.4015 0.3265 1.82 0.0000+X -1.0000+Y 0.0000+Z 14 4 0.3197 1.2986 0.2276 1.82 0.0000+X 1.0000+Y 0.0000+Z 27 5 0.6421 0.9080 0.3298 0.70 0.0000+X 1.0000+Y 0.0000+Z 28 6 0.3592 -0.1105 0.2299 2.68 0.0000+X -1.0000+Y 0.0000+Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 17:53:04 Total elapsed time: 1.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++