++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 14:02:13 on 23-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh175 in Cc CELL 0.71073 4.4884 22.1684 9.5284 90.000 90.048 90.000 ZERR 2.00 0.0005 0.0027 0.0013 0.000 0.007 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O F UNIT 18 16 2 4 14 V = 948.08 At vol = 24.9 F(000) = 296.0 mu = 0.12 mm-1 Max single Patterson vector = 37.6 cell wt = 590.33 rho = 1.034 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 3001 Reflections read, of which 41 rejected Maximum h, k, l and 2-Theta = 5. 28. 12. 55.34 1077 Unique reflections, of which 903 observed R(int) = 0.0569 R(sigma) = 0.0570 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. 10. 18. 36. 40. 38. 45. 37. 61. 78. 125. 155. 193. N(measured) 1. 10. 18. 36. 40. 38. 45. 39. 64. 81. 131. 182. 275. N(theory) 3. 11. 18. 36. 40. 38. 45. 39. 64. 81. 131. 184. 283. 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 = 4278 / 5385 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 297 229 194 164 137 109 95 78 60 42 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.915 0.447 0.823 0.763 0.0 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh175 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 157 mtpr 40 mnqr 10 TREF np 256. nE 212 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. 134 Reflections and 1471. unique TPR for phase annealing 134 Phases refined using 1471. unique TPR 134 Reflections and 1471. unique TPR for R(alpha) 0.0 seconds elapsed time 298 Unique negative quartets found, 298 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 2097 / 12594 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 6 0 1.579 0.33 0 14 0 1.280 0.29 0 10 0 1.335 0.58 0 20 0 1.241 0.84 Expected value of Sigma-1 = 0.504 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 1 5 2.035 random phase -1 3 1 1.925 random phase 1 1 5 1.917 random phase 1 3 1 1.902 random phase 1 1 3 1.823 random phase -1 1 3 1.812 random phase 1 3 0 1.803 random phase -1 9 1 1.691 random phase 0 6 3 1.298 random phase 0 8 3 1.274 random phase 1 1 1 1.278 random phase 0 20 0 1.241 0 sigma-1 = 0.843 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 199 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4525 / 43023 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh175 in Cc Phase annealing cycle: 1 Beta = 0.11457 Ralpha 0.105 0.064 0.060 0.064 0.067 0.053 0.113 0.145 0.072 0.059 0.074 0.060 0.062 0.141 0.062 0.058 0.052 0.092 0.225 0.055 Nqual -0.214-0.315-0.293-0.213-0.418 0.016-0.155 0.264-0.137 0.493 0.234 0.200-0.046 0.143 0.262 0.104-0.347-0.075 0.048 0.133 Mabs 0.904 1.071 1.096 1.036 1.044 1.114 0.922 0.822 1.070 1.166 1.154 1.161 1.100 0.883 1.158 1.052 1.068 1.020 0.752 1.176 Phase annealing cycle: 2 Beta = 0.12730 Ralpha 0.136 0.060 0.051 0.052 0.055 0.046 0.144 0.171 0.061 0.042 0.043 0.050 0.047 0.162 0.049 0.057 0.046 0.071 0.269 0.044 Nqual -0.469-0.592-0.530-0.642-0.599-0.605-0.603-0.401-0.557-0.330-0.332-0.496-0.468-0.475-0.395-0.482-0.650-0.453-0.346-0.448 Mabs 0.845 1.008 1.009 0.985 0.997 1.047 0.831 0.796 1.013 1.056 1.049 1.022 1.024 0.827 1.050 0.982 1.038 0.956 0.717 1.060 Phase annealing cycle: 3 Beta = 0.14144 Ralpha 0.126 0.060 0.057 0.044 0.059 0.050 0.137 0.156 0.061 0.044 0.050 0.045 0.046 0.106 0.052 0.052 0.054 0.060 0.235 0.043 Nqual -0.520-0.534-0.523-0.700-0.728-0.662-0.684-0.594-0.660-0.571-0.425-0.580-0.628-0.494-0.534-0.685-0.696-0.621-0.474-0.465 Mabs 0.875 1.039 1.052 1.009 0.994 1.039 0.828 0.813 1.013 1.059 1.066 1.055 1.047 0.891 1.036 1.027 1.043 1.005 0.735 1.089 Phase annealing cycle: 4 Beta = 0.15716 Ralpha 0.129 0.058 0.056 0.053 0.055 0.050 0.136 0.119 0.056 0.047 0.044 0.041 0.039 0.124 0.051 0.051 0.049 0.057 0.192 0.043 Nqual -0.390-0.577-0.464-0.650-0.712-0.594-0.668-0.500-0.547-0.509-0.545-0.548-0.547-0.580-0.577-0.691-0.659-0.677-0.237-0.464 Mabs 0.876 1.041 1.060 1.012 0.992 1.058 0.842 0.873 1.007 1.059 1.056 1.057 1.067 0.888 1.049 1.018 1.048 0.990 0.783 1.087 Phase annealing cycle: 5 Beta = 0.17462 Ralpha 0.126 0.064 0.055 0.057 0.055 0.046 0.134 0.086 0.054 0.052 0.047 0.046 0.046 0.111 0.047 0.054 0.046 0.053 0.172 0.041 Nqual -0.457-0.524-0.627-0.709-0.763-0.595-0.572-0.612-0.584-0.505-0.573-0.599-0.559-0.562-0.630-0.600-0.655-0.742-0.281-0.430 Mabs 0.890 1.046 1.042 1.030 1.018 1.078 0.860 0.932 1.031 1.089 1.072 1.066 1.065 0.902 1.051 1.042 1.049 1.019 0.815 1.089 Phase annealing cycle: 6 Beta = 0.19403 Ralpha 0.124 0.064 0.067 0.060 0.059 0.048 0.136 0.065 0.053 0.047 0.042 0.042 0.055 0.124 0.045 0.055 0.047 0.049 0.152 0.048 Nqual -0.472-0.602-0.636-0.637-0.721-0.536-0.649-0.564-0.611-0.512-0.493-0.624-0.562-0.591-0.661-0.667-0.667-0.738-0.270-0.451 Mabs 0.901 1.033 1.020 1.028 1.004 1.046 0.850 0.994 1.027 1.069 1.084 1.056 1.065 0.887 1.060 1.022 1.057 1.023 0.849 1.073 Phase annealing cycle: 7 Beta = 0.21558 Ralpha 0.121 0.065 0.057 0.061 0.051 0.047 0.103 0.052 0.054 0.049 0.040 0.045 0.047 0.122 0.047 0.048 0.053 0.055 0.153 0.046 Nqual -0.463-0.491-0.626-0.708-0.737-0.528-0.601-0.634-0.680-0.530-0.569-0.625-0.604-0.587-0.699-0.631-0.706-0.714-0.116-0.418 Mabs 0.908 1.059 1.042 1.033 1.041 1.068 0.899 1.035 1.041 1.069 1.077 1.065 1.097 0.898 1.060 1.045 1.058 1.034 0.876 1.085 Phase annealing cycle: 8 Beta = 0.23954 Ralpha 0.118 0.065 0.058 0.060 0.050 0.043 0.115 0.056 0.054 0.051 0.042 0.050 0.046 0.114 0.052 0.054 0.052 0.054 0.128 0.044 Nqual -0.449-0.536-0.618-0.641-0.675-0.538-0.655-0.720-0.600-0.571-0.507-0.649-0.497-0.575-0.657-0.603-0.686-0.724-0.182-0.569 Mabs 0.918 1.053 1.035 1.031 1.044 1.077 0.882 1.028 1.049 1.044 1.077 1.062 1.087 0.906 1.051 1.044 1.062 1.030 0.928 1.059 Phase annealing cycle: 9 Beta = 0.26615 Ralpha 0.113 0.050 0.057 0.061 0.056 0.042 0.101 0.059 0.053 0.048 0.042 0.050 0.041 0.118 0.052 0.060 0.051 0.051 0.109 0.044 Nqual -0.447-0.507-0.602-0.565-0.685-0.508-0.617-0.670-0.580-0.621-0.501-0.657-0.518-0.577-0.674-0.540-0.658-0.774-0.430-0.536 Mabs 0.930 1.074 1.057 1.041 1.043 1.096 0.916 1.050 1.057 1.069 1.087 1.066 1.095 0.908 1.061 1.054 1.075 1.035 0.936 1.072 Phase annealing cycle: 10 Beta = 0.29573 Ralpha 0.111 0.055 0.056 0.064 0.056 0.041 0.109 0.056 0.050 0.052 0.042 0.048 0.040 0.118 0.048 0.054 0.050 0.048 0.107 0.045 Nqual -0.459-0.483-0.570-0.628-0.667-0.603-0.636-0.718-0.546-0.630-0.526-0.649-0.536-0.506-0.673-0.529-0.647-0.759-0.477-0.574 Mabs 0.935 1.084 1.052 1.045 1.037 1.100 0.894 1.042 1.057 1.068 1.092 1.074 1.084 0.926 1.052 1.053 1.063 1.031 0.939 1.072 Phase refinement cycle: 1 Ralpha 0.113 0.051 0.055 0.058 0.054 0.046 0.110 0.054 0.048 0.055 0.038 0.048 0.044 0.104 0.052 0.052 0.048 0.049 0.108 0.044 Nqual -0.485-0.551-0.675-0.658-0.713-0.601-0.665-0.787-0.680-0.736-0.613-0.676-0.616-0.545-0.696-0.632-0.750-0.806-0.545-0.651 Mabs 0.947 1.070 1.071 1.063 1.043 1.106 0.900 1.041 1.069 1.055 1.083 1.079 1.088 0.939 1.064 1.066 1.071 1.048 0.947 1.067 Phase refinement cycle: 2 Ralpha 0.104 0.051 0.050 0.052 0.053 0.047 0.096 0.053 0.053 0.052 0.044 0.049 0.042 0.101 0.051 0.051 0.047 0.047 0.107 0.044 Nqual -0.521-0.649-0.644-0.571-0.770-0.625-0.601-0.805-0.686-0.745-0.587-0.654-0.632-0.588-0.720-0.684-0.705-0.763-0.556-0.650 Mabs 0.959 1.083 1.067 1.097 1.053 1.091 0.939 1.041 1.073 1.080 1.104 1.075 1.104 0.945 1.068 1.065 1.097 1.071 0.954 1.088 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.104 -0.488 0.513 0.960 0.173 -+++ 810089. 0.052 -0.639 0.827 1.081 0.064 ---+ 1953293. 0.053 -0.665 -0.110 1.068 0.060 ---- 1377857. 0.049 -0.623 -0.110 1.098 0.066 ---- 597829. 0.052 -0.775 0.597 1.069 0.052 +-++ 891993. 0.047 -0.677 -0.110 1.094 0.053 ---- 265661. 0.096 -0.571 0.063 0.939 0.128 --+- 1328305. 0.054 -0.820 0.424 1.048 0.054 +--+ 350069. 0.056 -0.703 -0.110 1.065 0.059 ---- 1750345. 0.051 -0.707 -0.110 1.082 0.053 ---- 363117. 0.045 -0.561 0.827 1.085 0.081 ---+ 1815585. 0.047 -0.670 -0.110 1.084 0.053 ---- 689317. 0.043 -0.629 0.827 1.100 0.057 ---+ 1349433. 0.104 -0.580 -0.424 0.944 0.133 -++- 455709. 0.052 -0.696 -0.513 1.065 0.055 +--- 181393. 0.053 -0.720 0.597 1.060 0.054 +-++ 906965. 0.046 -0.702 -0.513 1.088 0.048 +--- 340521. 0.047 -0.748 0.597 1.072 0.047 +-++ 1702605. 0.102 -0.528 0.513 0.951 0.151 -+++ 124417. 0.045 -0.623 -0.110 1.094 0.061 ---- 622085. 0.044 -0.795 0.597 1.069 0.044* +-++ 1013273. 0.054 -0.783 0.424 1.054 0.054 +--+ 872061. 0.040 -0.651 0.827 1.083 0.050 ---+ 166001. 0.056 -0.657 -0.110 1.076 0.064 ---- 830005. 0.045 -0.806 0.597 1.069 0.045 +-++ 2052873. 0.052 -0.740 0.597 1.056 0.053 +-++ 1875757. 0.043 -0.585 0.827 1.102 0.070 ---+ 990177. 0.055 -0.648 -0.110 1.081 0.065 ---- 756581. 0.047 -0.813 0.597 1.053 0.047 +-++ 1685753. 0.052 -0.685 -0.110 1.071 0.056 ---- 40157. 0.043 -0.597 -0.110 1.099 0.066 ---- 200785. 0.100 -0.597 -0.424 0.945 0.123 -++- 80681. 0.052 -0.729 0.597 1.056 0.052 +-++ 1518025. 0.056 -0.747 0.597 1.052 0.056 +-++ 351505. 0.049 -0.643 0.827 1.083 0.061 ---+ 170201. 0.059 -0.690 0.827 1.071 0.062 ---+ 1219837. 0.046 -0.664 -0.110 1.074 0.054 ---- 1484681. 0.045 -0.647 0.827 1.087 0.055 ---+ 1217017. 0.048 -0.669 -0.110 1.080 0.054 ---- 1065297. 0.053 -0.732 -0.110 1.070 0.053 ---- 1696517. 0.053 -0.696 -0.110 1.079 0.056 ---- 1013441. 0.049 -0.754 -0.110 1.072 0.049 ---- 201889. 0.055 -0.684 -0.110 1.067 0.059 ---- 1261365. 0.049 -0.680 -0.110 1.081 0.054 ---- 984441. 0.051 -0.725 -0.513 1.066 0.052 +--- 93977. 0.056 -0.708 -0.513 1.069 0.058 +--- 1995085. 0.050 -0.662 0.827 1.081 0.058 ---+ 70301. 0.050 -0.697 0.827 1.080 0.053 ---+ 1206709. 0.044 -0.516 0.827 1.085 0.099 ---+ 1387197. 0.051 -0.536 0.827 1.104 0.096 ---+ 783749. 0.053 -0.688 -0.110 1.065 0.057 ---- 1431645. 0.047 -0.607 -0.110 1.100 0.067 ---- 1415041. 0.047 -0.655 -0.110 1.094 0.056 ---- 410665. 0.049 -0.647 0.827 1.088 0.059 ---+ 478737. 0.041 -0.671 0.827 1.076 0.048 ---+ 1452657. 0.051 -0.694 -0.110 1.071 0.054 ---- 1391373. 0.043 -0.664 0.827 1.099 0.050 ---+ 1839241. 0.053 -0.665 0.827 1.067 0.060 ---+ 1187309. 0.057 -0.676 -0.110 1.073 0.062 ---- 1742241. 0.046 -0.655 0.827 1.078 0.055 ---+ 1316197. 0.055 -0.699 -0.110 1.057 0.058 ---- 322597. 0.047 -0.647 0.827 1.101 0.057 ---+ 296533. 0.049 -0.696 0.827 1.083 0.051 ---+ 1878017. 0.052 -0.692 0.826 1.066 0.055 ---+ 235029. 0.043 -0.676 0.827 1.081 0.049 ---+ 685525. 0.052 -0.716 -0.110 1.070 0.053 ---- 211797. 0.051 -0.634 0.827 1.076 0.064 ---+ 1000441. 0.048 -0.657 -0.110 1.088 0.056 ---- 772409. 0.051 -0.707 0.827 1.062 0.053 ---+ 1938781. 0.046 -0.637 -0.110 1.086 0.059 ---- 258413. 0.055 -0.750 0.827 1.053 0.055 ---+ 2058549. 0.050 -0.646 -0.110 1.082 0.060 ---- 726285. 0.047 -0.718 0.827 1.069 0.048 ---+ 556725. 0.051 -0.698 0.597 1.051 0.054 +-++ 1073433. 0.045 -0.580 -0.110 1.085 0.074 ---- 22269. 0.040 -0.562 0.827 1.104 0.075 ---+ 1172861. 0.048 -0.636 0.827 1.080 0.061 ---+ 921393. 0.053 -0.709 -0.110 1.070 0.054 ---- 360909. 0.052 -0.680 0.340 1.065 0.056 -+-+ 1182877. 0.043 -0.652 0.827 1.092 0.052 ---+ 1482997. 0.048 -0.660 -0.110 1.090 0.056 ---- 1730937. 0.053 -0.678 -0.110 1.062 0.058 ---- 1228397. 0.050 -0.728 -0.513 1.070 0.051 +--- 2029093. 0.054 -0.759 -0.597 1.071 0.054 -+-- 865945. 0.045 -0.623 -0.110 1.087 0.062 ---- 150409. 0.055 -0.700 0.827 1.066 0.057 ---+ 180861. 0.052 -0.668 -0.110 1.067 0.058 ---- 1475005. 0.046 -0.697 -0.513 1.093 0.049 +--- 1828293. 0.041 -0.622 0.827 1.091 0.058 ---+ 465057. 0.052 -0.709 -0.109 1.069 0.054 ---- 1770733. 0.052 -0.704 -0.110 1.061 0.054 ---- 123529. 0.057 -0.688 -0.110 1.063 0.060 ---- 1934321. 0.045 -0.557 -0.110 1.114 0.082 ---- 395677. 0.047 -0.655 0.827 1.078 0.056 ---+ 1516877. 0.052 -0.735 -0.513 1.064 0.052 +--- 677105. 0.053 -0.640 0.827 1.080 0.065 ---+ 1371917. 0.050 -0.671 -0.110 1.075 0.056 ---- 767113. 0.053 -0.700 -0.110 1.072 0.056 ---- 984401. 0.043 -0.648 0.827 1.082 0.053 ---+ 1903933. 0.054 -0.681 -0.110 1.064 0.059 ---- 328605. 0.058 -0.679 -0.110 1.065 0.063 ---- 380665. 0.043 -0.566 -0.110 1.100 0.077 ---- 305993. 0.053 -0.706 -0.110 1.078 0.055 ---- 1903325. 0.044 -0.634 -0.110 1.097 0.057 ---- 571681. 0.051 -0.639 -0.513 1.091 0.063 +--- 492941. 0.050 -0.664 -0.110 1.091 0.057 ---- 1199129. 0.050 -0.675 -0.110 1.084 0.056 ---- 1764653. 0.052 -0.691 0.827 1.063 0.056 ---+ 217881. 0.054 -0.685 0.827 1.080 0.058 ---+ 1383297. 0.055 -0.709 -0.110 1.062 0.056 ---- 2023965. 0.052 -0.709 -0.110 1.063 0.053 ---- 1252721. 0.055 -0.715 -0.110 1.071 0.057 ---- 1635773. 0.045 -0.704 -0.110 1.076 0.047 ---- 1746025. 0.054 -0.662 -0.112 1.075 0.062 ---- 961701. 0.048 -0.681 -0.110 1.093 0.053 ---- 1428857. 0.052 -0.673 -0.110 1.086 0.058 ---- 594033. 0.053 -0.697 -0.110 1.072 0.056 ---- 484045. 0.052 -0.624 -0.110 1.091 0.068 ---- 1499113. 0.052 -0.723 -0.110 1.076 0.053 ---- 1335249. 0.060 -0.672 -0.110 1.063 0.066 ---- 1694609. 0.047 -0.674 0.827 1.072 0.053 ---+ 1760641. 0.046 -0.620 0.827 1.102 0.063 ---+ 1165513. 0.059 -0.651 0.827 1.065 0.069 ---+ 113441. 0.058 -0.716 -0.110 1.061 0.059 ---- 827117. 0.044 -0.639 -0.110 1.087 0.057 ---- 1353721. 0.049 -0.645 0.827 1.088 0.060 ---+ 349205. 0.053 -0.672 -0.110 1.064 0.059 ---- 951517. 0.056 -0.707 -0.110 1.077 0.058 ---- 1340501. 0.048 -0.696 0.827 1.066 0.050 ---+ 411049. 0.045 -0.819 0.597 1.068 0.045 +-++ 2055245. 0.048 -0.714 0.597 1.061 0.049 +-++ 1887617. 0.050 -0.687 -0.110 1.064 0.054 ---- 1049477. 0.046 -0.783 0.597 1.060 0.046 +-++ 1053081. 0.052 -0.680 -0.110 1.075 0.057 ---- 1071101. 0.057 -0.779 -0.513 1.065 0.057 +--- 1161201. 0.045 -0.693 -0.110 1.081 0.049 ---- 1611701. 0.045 -0.627 0.827 1.092 0.060 ---+ 1767049. 0.056 -0.685 0.827 1.062 0.060 ---+ 446637. 0.054 -0.609 0.827 1.083 0.074 ---+ 136033. 0.052 -0.742 -0.340 1.063 0.052 +-+- 680165. 0.061 -0.677 0.827 1.068 0.066 ---+ 226909. 0.055 -0.789 0.597 1.065 0.055 +-++ 1134545. 0.043 -0.626 -0.110 1.095 0.059 ---- 1478421. 0.051 -0.746 0.597 1.057 0.051 +-++ 1100649. 0.056 -0.673 -0.110 1.079 0.062 ---- 1308941. 0.042 -0.617 -0.110 1.097 0.060 ---- 253249. 0.046 -0.630 -0.110 1.093 0.060 ---- 1266245. 0.057 -0.670 -0.110 1.073 0.063 ---- 39769. 0.042 -0.803 0.597 1.060 0.042* +-++ 198845. 0.049 -0.692 0.827 1.068 0.052 ---+ 994225. 0.049 -0.692 0.827 1.073 0.052 ---+ 776821. 0.048 -0.720 -0.110 1.063 0.049 ---- 1786953. 0.055 -0.677 0.827 1.066 0.061 ---+ 546157. 0.050 -0.747 -0.110 1.063 0.050 ---- 633633. 0.052 -0.739 -0.340 1.062 0.052 +-+- 1071013. 0.051 -0.750 -0.513 1.058 0.051 +--- 1160761. 0.047 -0.668 -0.110 1.096 0.054 ---- 1609501. 0.052 -0.700 -0.110 1.081 0.054 ---- 1756049. 0.045 -0.812 0.597 1.050 0.045 +-++ 1467917. 0.040 -0.604 -0.110 1.101 0.061 ---- 1778285. 0.040 -0.655 -0.110 1.088 0.049 ---- 800557. 0.054 -0.678 -0.110 1.077 0.059 ---- 1205885. 0.049 -0.681 0.603 1.081 0.054 ---+ 1106961. 0.048 -0.722 0.827 1.068 0.049 ---+ 2022913. 0.062 -0.678 -0.110 1.065 0.067 ---- 2053169. 0.058 -0.771 0.597 1.052 0.058 +-++ 355657. 0.052 -0.659 0.827 1.068 0.061 ---+ 757645. 0.047 -0.674 0.827 1.076 0.053 ---+ 1060253. 0.050 -0.678 -0.110 1.079 0.056 ---- 151529. 0.051 -0.761 -0.513 1.055 0.051 +--- 1048129. 0.051 -0.688 0.827 1.073 0.055 ---+ 66757. 0.061 -0.612 0.827 1.072 0.080 ---+ 2034717. 0.044 -0.663 0.827 1.087 0.051 ---+ 333785. 0.048 -0.613 0.827 1.089 0.067 ---+ 992701. 0.046 -0.660 0.827 1.077 0.054 ---+ 1373193. 0.052 -0.679 1.000 1.061 0.057 --++ 1902925. 0.052 -0.684 -0.110 1.074 0.056 ---- 391669. 0.050 -0.772 0.597 1.058 0.050 +-++ 178949. 0.045 -0.766 0.597 1.059 0.045 +-++ 267325. 0.044 -0.649 -0.110 1.089 0.054 ---- 887449. 0.053 -0.715 -0.110 1.072 0.054 ---- 1294081. 0.048 -0.619 -0.110 1.097 0.065 ---- 917713. 0.049 -0.726 0.827 1.070 0.050 ---+ 242941. 0.052 -0.698 0.827 1.084 0.054 ---+ 166173. 0.052 -0.675 -0.110 1.063 0.058 ---- 1342605. 0.056 -0.723 -0.110 1.085 0.057 ---- 894745. 0.056 -0.672 -0.110 1.078 0.062 ---- 1611337. 0.053 -0.667 -0.110 1.082 0.059 ---- 452665. 0.056 -0.697 -0.110 1.066 0.058 ---- 1214705. 0.045 -0.698 -0.110 1.070 0.048 ---- 843181. 0.049 -0.705 -0.513 1.090 0.051 +--- 93949. 0.050 -0.782 -0.340 1.059 0.050 +-+- 682381. 0.050 -0.733 -0.513 1.049 0.050 +--- 1584861. 0.045 -0.577 -0.110 1.098 0.075 ---- 1411785. 0.055 -0.715 0.827 1.063 0.056 ---+ 1734193. 0.051 -0.707 -0.110 1.059 0.053 ---- 1094277. 0.054 -0.689 -0.110 1.076 0.058 ---- 263065. 0.054 -0.635 -0.110 1.067 0.067 ---- 1089561. 0.051 -0.695 -0.110 1.064 0.054 ---- 126157. 0.048 -0.651 -0.513 1.073 0.057 +--- 1530229. 0.049 -0.564 0.827 1.110 0.084 ---+ 52613. 0.053 -0.717 -0.513 1.058 0.055 +--- 1359689. 0.049 -0.737 -0.110 1.075 0.049 ---- 1155833. 0.047 -0.654 0.827 1.072 0.056 ---+ 1056773. 0.055 -0.737 -0.513 1.076 0.056 +--- 2073201. 0.050 -0.709 -0.110 1.071 0.052 ---- 437793. 0.046 -0.670 -0.110 1.093 0.053 ---- 2052077. 0.050 -0.717 -0.110 1.082 0.051 ---- 402589. 0.071 -0.694 1.000 1.054 0.074 --++ 71521. 0.045 -0.593 -0.110 1.092 0.070 ---- 581165. 0.054 -0.709 -0.513 1.065 0.056 +--- 1917837. 0.042 -0.600 -0.110 1.097 0.064 ---- 1597953. 0.062 -0.696 1.000 1.054 0.065 --++ 266317. 0.058 -0.653 -0.110 1.069 0.067 ---- 366469. 0.048 -0.642 -0.110 1.085 0.060 ---- 739021. 0.057 -0.727 -0.513 1.057 0.058 +--- 1342457. 0.056 -0.703 -0.110 1.068 0.058 ---- 1549301. 0.050 -0.667 -0.110 1.068 0.057 ---- 339573. 0.046 -0.661 0.827 1.070 0.054 ---+ 1421065. 0.050 -0.699 -0.513 1.085 0.053 +--- 197333. 0.059 -0.676 -0.110 1.065 0.065 ---- 176321. 0.045 -0.788 0.597 1.057 0.045 +-++ 1728833. 0.046 -0.682 -0.110 1.090 0.050 ---- 432481. 0.046 -0.667 -0.110 1.081 0.052 ---- 1346373. 0.056 -0.654 -0.513 1.080 0.065 +--- 1348545. 0.053 -0.774 0.597 1.051 0.053 +-++ 1875181. 0.052 -0.600 -0.110 1.084 0.074 ---- 2031797. 0.050 -0.701 -0.110 1.074 0.052 ---- 1286521. 0.061 -0.731 -0.340 1.055 0.062 +-+- 141149. 0.051 -0.709 0.827 1.071 0.053 ---+ 226253. 0.051 -0.636 0.827 1.076 0.064 ---+ 1815125. 0.056 -0.786 0.597 1.056 0.056 +-++ 831777. 0.048 -0.662 0.827 1.077 0.056 ---+ 1844077. 0.050 -0.668 -0.110 1.078 0.057 ---- 1502005. 0.043 -0.794 0.597 1.072 0.043 +-++ 524465. 0.055 -0.693 -0.597 1.066 0.058 -+-- 2061733. 0.048 -0.727 0.827 1.077 0.048 ---+ 1991045. 0.049 -0.689 -0.110 1.085 0.053 ---- 688705. 0.060 -0.634 0.827 1.073 0.073 ---+ 189073. 0.052 -0.686 -0.110 1.076 0.056 ---- 773865. 0.061 -0.629 -0.110 1.060 0.075 ---- 457245. 0.041 -0.650 0.827 1.086 0.051 ---+ 1896557. 0.046 -0.636 -0.110 1.092 0.059 ---- 2057033. 0.057 -0.679 -0.110 1.074 0.062 ---- 1627069. 0.050 -0.684 -0.513 1.076 0.055 +--- 164845. 0.045 -0.683 0.827 1.081 0.049 ---+ 472257. 0.047 -0.650 -0.110 1.084 0.057 ---- 1998393. 0.046 -0.621 0.827 1.097 0.063 ---+ 1234897. 0.055 -0.690 0.827 1.078 0.058 ---+ 1563033. 0.050 -0.599 -0.110 1.103 0.072 ---- 1863409. 0.050 -0.749 -0.513 1.062 0.050 +--- 1223801. 0.049 -0.664 0.827 1.081 0.057 ---+ 1924701. 0.050 -0.687 -0.110 1.064 0.054 ---- 1824129. 0.051 -0.668 -0.513 1.086 0.058 +--- 2040541. 0.055 -0.689 -0.597 1.068 0.058 -+-- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 185 0.060 - 0.080 59 0.080 - 0.100 6 0.100 - 0.120 1 0.120 - 0.140 3 0.140 - 0.160 1 0.160 - 0.180 1 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 39769. with CFOM = 0.0421 1.3 seconds elapsed time Tangent expanded to 297 out of 297 E greater than 1.200 Highest memory used = 1319 / 1750 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 2008lsh175 in Cc Maximum = 386.29, minimum = -112.57 highest memory used = 8735 / 7401 0.0 seconds elapsed time Peak list optimization RE = 0.191 for 15 surviving atoms and 297 E-values Highest memory used = 1550 / 2673 0.0 seconds elapsed time E-Fourier for 2008lsh175 in Cc Maximum = 348.78, minimum = -100.51 highest memory used = 8735 / 7401 0.0 seconds elapsed time Peak list optimization RE = 0.179 for 15 surviving atoms and 297 E-values Highest memory used = 1550 / 2673 0.0 seconds elapsed time E-Fourier for 2008lsh175 in Cc Maximum = 361.99, minimum = -108.33 highest memory used = 8735 / 7401 0.0 seconds elapsed time Molecule 1 scale 0.653 inches = 1.658 cm per Angstrom 18 17 20 10 7 12 19 3 2 1 7 19 6 5 811 9 21 4 1*6 9 21 1*4 16 13 15 1*8 20 Atom Peak x y z SOF Height Distances and Angles 1 362. 0.3486 0.2371 0.6016 1.000 2.32 0 7 1.356 0 12 1.381 115.3 0 19 1.915 125.4 119.3 2 353. 0.0513 0.3022 0.4929 1.000 1.59 0 12 1.267 3 319. 0.0571 0.3015 0.7144 1.000 2.97 0 12 1.321 4 308. -0.4300 0.0389 0.6025 1.000 2.45 0 9 1.469 0 14 1.283 130.6 0 15 1.287 131.4 97.2 0 21 1.842 122.9 73.8 73.1 5 300. 0.0629 0.1643 0.4769 1.000 1.59 0 7 1.380 0 11 1.406 119.0 6 294. 0.0636 0.1656 0.7237 1.000 3.13 0 7 1.349 0 8 1.448 120.9 7 275. 0.1580 0.1896 0.6014 1.000 2.35 0 1 1.356 0 5 1.380 120.8 0 6 1.349 120.2 119.0 8 19 1.958 100.7 86.5 83.9 8 263. -0.1311 0.1135 0.7252 1.000 3.17 0 6 1.448 0 9 1.353 118.6 9 256. -0.2223 0.0901 0.6012 1.000 2.41 0 4 1.469 0 8 1.353 118.8 0 11 1.329 121.1 120.1 10 21 1.959 101.2 84.2 86.1 10 249. 0.4261 0.3321 0.6000 1.000 2.25 0 12 1.279 0 20 1.225 163.0 11 249. -0.1303 0.1143 0.4812 1.000 1.65 0 5 1.406 0 9 1.329 122.3 12 222. 0.2156 0.2932 0.5991 1.000 2.27 0 1 1.381 0 2 1.267 114.0 0 3 1.321 110.1 109.2 0 10 1.279 106.7 109.2 107.5 13 181. -0.4503 -0.0140 0.3261 1.000 0.77 0 14 1.771 0 16 0.884 40.9 4 15 1.229 143.0 115.7 14 175. -0.5318 0.0066 0.5015 1.000 1.84 0 4 1.283 0 13 1.771 141.1 0 15 1.929 41.5 160.3 0 16 1.246 118.4 27.7 158.6 0 17 1.599 114.6 102.5 73.9 127.0 0 21 1.928 66.5 139.0 59.6 125.8 74.4 15 142. -0.5293 0.0063 0.7039 1.000 3.10 0 4 1.287 0 14 1.929 41.3 0 18 1.535 114.8 73.7 0 21 1.917 66.9 60.2 78.6 3 13 1.229 122.2 161.5 122.8 127.3 5 16 1.798 143.4 159.0 98.4 138.5 26.3 16 128. -0.4502 0.0186 0.3797 1.000 1.08 0 13 0.884 0 14 1.246 111.4 4 15 1.798 38.0 138.1 17 116. -0.7642 -0.0442 0.5481 1.000 2.16 0 14 1.599 0 18 1.064 102.4 9 20 1.921 162.3 76.1 18 96. -0.7325 -0.0460 0.6587 1.000 2.85 0 15 1.535 0 17 1.064 109.2 9 20 1.959 171.0 72.1 19 90. 0.7743 0.2316 0.6053 1.000 2.36 0 1 1.915 1 7 1.958 155.2 20 89. 0.5653 0.3797 0.6013 1.000 2.23 0 10 1.225 6 17 1.921 163.0 7 18 1.959 164.3 31.8 21 88. -0.8376 0.0484 0.6050 1.000 2.44 0 4 1.842 0 14 1.928 39.7 0 15 1.917 40.0 60.2 2 9 1.959 158.3 147.7 151.1 Atom Code x y z Height Symmetry transformation 7 1 1.1580 0.1896 0.6014 2.38 1.0000+X 0.0000+Y 0.0000+Z 9 2 -1.2223 0.0901 0.6012 2.38 -1.0000+X 0.0000+Y 0.0000+Z 13 3 -0.4503 0.0140 0.8261 3.85 0.0000+X 0.0000-Y 0.5000+Z 15 4 -0.5293 -0.0063 0.2039 0.00 0.0000+X 0.0000-Y -0.5000+Z 16 5 -0.4502 -0.0186 0.8797 4.21 0.0000+X 0.0000-Y 0.5000+Z 17 6 0.7358 0.4558 0.5481 1.85 1.5000+X 0.5000+Y 0.0000+Z 18 7 0.7675 0.4540 0.6587 2.54 1.5000+X 0.5000+Y 0.0000+Z 19 8 -0.2257 0.2316 0.6053 2.33 -1.0000+X 0.0000+Y 0.0000+Z 20 9 -0.9347 -0.1203 0.6013 2.54 -1.5000+X -0.5000+Y 0.0000+Z 21 10 0.1624 0.0484 0.6050 2.47 1.0000+X 0.0000+Y 0.0000+Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 14:02:15 Total elapsed time: 1.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++