+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2005sjc0007 started at 19:31:33 on 17 Apr 2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005sjc0007 in Pna2(1) CELL 0.71073 13.4804 10.6442 8.8479 90.000 90.000 90.000 ZERR 4.00 0.0014 0.0009 0.0007 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 P CL UNIT 20 40 16 12 16 V = 1269.57 At vol = 19.8 F(000) = 724.0 mu = 1.29 mm-1 Max single Patterson vector = 32.6 cell wt = 1443.52 rho = 1.888 OMIT 4.00 180.00 ESEL 1.300 5.000 0.005 0.700 0 INIT 9 16 0.80 0.20 0.20 PHAN 10 0.90 0.40 89 40 10 TREF 256 119 0.90 2 -0.95 HKLF 4 1 0 0 1 0 -1 0 1 0 0 h k l F*F Sigma Why Rejected 0.00 -1.00 -4.00 15.30 3.57 Observed but should be systematically absent 0.00 -2.00 -1.00 5.52 1.05 Observed but should be systematically absent 0.00 2.00 1.00 7.37 1.24 Observed but should be systematically absent 0.00 2.00 -1.00 8.69 0.87 Observed but should be systematically absent 0.00 -2.00 1.00 5.51 0.92 Observed but should be systematically absent 0.00 2.00 -1.00 7.67 1.23 Observed but should be systematically absent 0.00 -2.00 1.00 6.92 0.77 Observed but should be systematically absent 0.00 -2.00 -3.00 5.23 1.10 Observed but should be systematically absent 0.00 2.00 -3.00 6.60 1.09 Observed but should be systematically absent 0.00 4.00 -7.00 11.94 2.84 Observed but should be systematically absent 0.00 5.00 0.00 28.02 6.38 Observed but should be systematically absent 0.00 -6.00 1.00 17.51 4.34 Observed but should be systematically absent -1.00 0.00 -2.00 4.26 0.68 Observed but should be systematically absent -1.00 0.00 -2.00 4.17 0.69 Observed but should be systematically absent 1.00 0.00 3.00 2.84 0.51 Observed but should be systematically absent -1.00 0.00 -3.00 2.20 0.53 Observed but should be systematically absent -1.00 0.00 3.00 1.73 0.24 Observed but should be systematically absent 3.00 0.00 0.00 10.00 1.13 Observed but should be systematically absent -3.00 0.00 -1.00 4.92 1.01 Observed but should be systematically absent -3.00 0.00 1.00 6.06 1.35 Observed but should be systematically absent 3.00 0.00 -1.00 5.96 1.44 Observed but should be systematically absent -3.00 0.00 -2.00 5.05 1.17 Observed but should be systematically absent 16478 Reflections read, of which 826 rejected Maximum h, k, l and 2-Theta = 17. 13. 11. 54.95 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 1 1 468.82 26.52 266.74 1536 Unique reflections, of which 1461 observed R(int) = 0.0423 R(sigma) = 0.0262 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) 5. 10. 34. 48. 52. 67. 51. 65. 88. 123. 173. 257. 378. N(measured) 6. 10. 34. 48. 52. 67. 51. 65. 88. 123. 174. 261. 406. N(theory) 7. 10. 35. 48. 53. 67. 51. 65. 88. 123. 174. 261. 406. 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 = 3175 / 7680 Observed E .GT. 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 2.200 Number 367 316 265 220 181 151 104 84 68 54 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.853 0.693 0.954 0.827 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2005sjc0007 in Pna2(1) ESEL Emin 1.300 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 89 mtpr 40 mnqr 10 TREF np 256. nE 119 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -27 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 89 Reflections and 714. unique TPR for phase annealing 119 Phases refined using 1392. unique TPR 142 Reflections and 1814. unique TPR for R(alpha) 0.1 seconds CPU time 69 Unique negative quartets found, 69 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2583 / 7649 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 4 0 1.946 0.58 0 8 0 2.012 1.00 6 0 0 1.511 1.00 2 2 0 1.598 0.08 2 6 0 1.783 0.18 6 6 0 1.928 0.91 4 6 0 1.538 0.68 Expected value of Sigma-1 = 0.958 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 3 1 2 1.942 random phase 1 3 1 2.032 random phase 9 3 3 2.249 random phase 0 8 0 2.012 0 sigma-1 = 1.000 1 3 3 2.050 random phase 4 2 2 1.755 random phase 6 0 0 1.511 0 sigma-1 = 1.000 2 2 0 1.598 180 sigma-1 = 0.076 1 3 4 1.460 random phase 10 2 1 1.735 random phase 2 6 0 1.783 180 sigma-1 = 0.184 1 3 5 1.544 random phase 6 6 0 1.928 0 sigma-1 = 0.911 9 3 5 1.541 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 20 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1962 / 34916 0.0 seconds CPU time STRUCTURE SOLUTION for 2005sjc0007 in Pna2(1) Phase annealing cycle: 1 Beta = 0.08684 Ralpha 0.196 0.075 0.168 0.066 0.057 0.090 0.214 0.063 0.077 0.066 0.087 0.153 0.049 0.117 0.151 0.101 0.083 0.059 0.076 0.086 Nqual 0.220-0.592-0.240-0.236-0.290-0.138-0.089-0.300-0.517-0.307-0.018-0.004-0.434 0.111 0.009-0.359-0.246-0.309-0.596-0.314 Mabs 0.764 0.887 0.796 0.956 0.942 0.881 0.741 0.976 0.936 0.969 0.902 0.796 0.974 0.861 0.819 0.906 0.941 0.934 0.916 0.900 Phase annealing cycle: 2 Beta = 0.09649 Ralpha 0.159 0.066 0.217 0.080 0.087 0.086 0.202 0.070 0.083 0.064 0.076 0.112 0.059 0.099 0.149 0.074 0.077 0.093 0.133 0.077 Nqual -0.335-0.735-0.568-0.388-0.474-0.533-0.353-0.309-0.676-0.571-0.686-0.527-0.704-0.398-0.504-0.128-0.232-0.513-0.765-0.652 Mabs 0.776 0.921 0.740 0.907 0.875 0.893 0.746 0.918 0.894 0.935 0.907 0.857 0.948 0.862 0.801 0.907 0.905 0.834 0.822 0.901 Phase annealing cycle: 3 Beta = 0.10721 Ralpha 0.080 0.058 0.204 0.054 0.071 0.075 0.116 0.048 0.055 0.062 0.061 0.084 0.049 0.072 0.087 0.073 0.059 0.098 0.088 0.060 Nqual -0.445-0.733-0.574-0.566-0.565-0.579-0.463-0.590-0.634-0.686-0.780-0.580-0.650-0.110-0.315-0.176-0.584-0.354-0.609-0.835 Mabs 0.869 0.923 0.755 0.966 0.912 0.907 0.852 0.962 0.938 0.922 0.926 0.929 0.958 0.931 0.889 0.926 0.924 0.855 0.902 0.940 Phase annealing cycle: 4 Beta = 0.11912 Ralpha 0.098 0.061 0.165 0.070 0.053 0.095 0.117 0.048 0.063 0.072 0.072 0.095 0.054 0.058 0.076 0.086 0.064 0.063 0.068 0.058 Nqual -0.654-0.767-0.617-0.558-0.627-0.685-0.544-0.530-0.619-0.552-0.664-0.394-0.636-0.641-0.333-0.292-0.483-0.436-0.623-0.671 Mabs 0.884 0.912 0.782 0.946 0.928 0.900 0.847 0.928 0.918 0.901 0.903 0.902 0.952 0.938 0.907 0.915 0.911 0.916 0.919 0.956 Phase annealing cycle: 5 Beta = 0.13236 Ralpha 0.079 0.065 0.132 0.084 0.052 0.083 0.080 0.029 0.044 0.068 0.043 0.077 0.060 0.055 0.054 0.066 0.046 0.044 0.050 0.065 Nqual -0.682-0.611-0.662-0.648-0.509-0.458-0.679-0.679-0.599-0.554-0.539-0.588-0.663-0.641-0.420-0.018-0.738-0.379-0.647-0.742 Mabs 0.934 0.945 0.833 0.942 0.970 0.932 0.893 0.994 0.957 0.951 0.974 0.932 0.970 0.960 0.941 0.951 0.958 0.951 0.977 0.942 Phase annealing cycle: 6 Beta = 0.14706 Ralpha 0.054 0.046 0.131 0.062 0.046 0.083 0.073 0.036 0.046 0.047 0.051 0.073 0.046 0.050 0.053 0.068 0.055 0.051 0.051 0.056 Nqual -0.690-0.691-0.644-0.458-0.642-0.676-0.434-0.677-0.687-0.652-0.658-0.549-0.781-0.580-0.371-0.045-0.659-0.451-0.739-0.705 Mabs 0.962 0.972 0.833 0.965 0.966 0.945 0.937 0.993 0.978 0.977 0.975 0.930 0.973 0.978 0.948 0.961 0.957 0.955 0.962 0.980 Phase annealing cycle: 7 Beta = 0.16340 Ralpha 0.042 0.042 0.091 0.052 0.060 0.055 0.058 0.034 0.053 0.040 0.051 0.070 0.042 0.047 0.058 0.059 0.047 0.051 0.051 0.058 Nqual -0.693-0.678-0.636-0.586-0.493-0.579-0.503-0.666-0.745-0.649-0.692-0.600-0.710-0.570-0.289-0.286-0.689-0.671-0.671-0.715 Mabs 0.988 0.999 0.862 0.982 0.976 0.967 0.959 1.001 0.963 0.995 0.981 0.956 0.983 0.982 0.939 0.962 0.980 0.975 0.958 0.965 Phase annealing cycle: 8 Beta = 0.18156 Ralpha 0.041 0.043 0.068 0.081 0.043 0.051 0.057 0.028 0.068 0.042 0.048 0.089 0.048 0.042 0.051 0.057 0.052 0.050 0.052 0.051 Nqual -0.629-0.763-0.619-0.537-0.655-0.393-0.570-0.709-0.812-0.693-0.680-0.799-0.569-0.651-0.290-0.268-0.723-0.651-0.548-0.670 Mabs 0.981 0.983 0.891 0.936 0.977 0.976 0.953 1.004 0.932 0.972 0.966 0.912 0.974 0.978 0.972 0.959 0.960 0.965 0.962 0.956 Phase annealing cycle: 9 Beta = 0.20173 Ralpha 0.035 0.052 0.064 0.071 0.044 0.073 0.059 0.028 0.055 0.037 0.042 0.077 0.043 0.051 0.050 0.038 0.057 0.062 0.048 0.060 Nqual -0.601-0.750-0.685-0.570-0.723-0.551-0.448-0.649-0.637-0.670-0.627-0.561-0.616-0.591-0.530-0.538-0.718-0.712-0.665-0.758 Mabs 0.999 0.976 0.915 0.950 0.973 0.947 0.955 1.004 0.947 0.974 0.992 0.924 0.965 0.969 0.962 0.971 0.980 0.950 0.987 0.970 Phase annealing cycle: 10 Beta = 0.22415 Ralpha 0.034 0.046 0.070 0.053 0.043 0.068 0.047 0.037 0.046 0.036 0.038 0.081 0.040 0.041 0.055 0.030 0.048 0.056 0.041 0.063 Nqual -0.579-0.715-0.671-0.516-0.706-0.630-0.634-0.566-0.671-0.570-0.665-0.621-0.683-0.657-0.701-0.682-0.752-0.669-0.644-0.752 Mabs 1.012 0.993 0.917 0.993 1.002 0.955 0.974 0.997 0.980 1.013 0.995 0.934 1.005 0.991 0.950 0.997 0.978 0.958 0.995 0.958 Phase refinement cycle: 1 Ralpha 0.085 0.099 0.143 0.110 0.107 0.129 0.152 0.086 0.106 0.092 0.106 0.174 0.093 0.098 0.130 0.084 0.122 0.112 0.107 0.143 Nqual -0.613-0.609-0.252-0.554-0.632-0.236-0.451-0.551-0.707-0.596-0.629-0.373-0.593-0.569-0.649-0.655-0.576-0.627-0.585-0.675 Mabs 0.848 0.840 0.810 0.828 0.831 0.830 0.804 0.842 0.832 0.837 0.832 0.791 0.841 0.837 0.810 0.848 0.821 0.832 0.835 0.801 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1720229. 0.038 -0.779 0.958 1.057 0.067 -++-- +- 212537. 0.043 -0.761 0.958 1.057 0.078 -++-- +- 1062685. 0.069 -0.470 0.958 1.016 0.300 -++-- +- 1119121. 0.043 -0.708 0.958 1.049 0.102 -++-- +- 1401301. 0.045 -0.788 0.958 1.053 0.071 -++-- +- 715049. 0.089 -0.318 0.958 1.007 0.488 -++-- +- 1478093. 0.091 -0.344 0.958 0.989 0.458 -++-- +- 1099009. 0.037 -0.773 0.958 1.056 0.068 -++-- +- 1300741. 0.044 -0.766 0.958 1.052 0.077 -++-- +- 212249. 0.038 -0.745 0.958 1.061 0.080 -++-- +- 1061245. 0.039 -0.761 0.958 1.059 0.075 -++-- +- 1111921. 0.086 -0.508 0.958 0.993 0.281 -++-- +- 1365301. 0.043 -0.800 0.958 1.060 0.066 -++-- +- 535049. 0.041 -0.769 0.958 1.059 0.074 -++-- +- 578093. 0.049 -0.733 0.958 1.027 0.096 -++-- +- 793313. 0.036 -0.787 0.958 1.067 0.063 -++-- +- 1869413. 0.050 -0.770 0.958 1.041 0.082 -++-- +- 958457. 0.043 -0.789 0.958 1.053 0.069 -++-- +- 597981. 0.040 -0.758 0.958 1.059 0.076 -++-- +- 892753. 0.059 -0.804 0.958 1.018 0.080 -++-- +- 269461. 0.046 -0.786 0.958 1.037 0.073 -++-- +- 1347305. 0.042 -0.755 0.958 1.058 0.080 -++-- +- 445069. 0.046 -0.788 0.958 1.047 0.072 -++-- +- 128193. 0.042 -0.764 0.958 1.056 0.076 -++-- +- 640965. 0.054 -0.704 0.958 1.025 0.114 -++-- +- 1107673. 0.046 -0.743 0.958 1.044 0.089 -++-- +- 1344061. 0.041 -0.774 0.958 1.058 0.072 -++-- +- 428849. 0.058 -0.766 0.958 1.022 0.092 -++-- +- 47093. 0.076 -0.329 0.958 1.017 0.461 -++-- +- 235465. 0.043 -0.808 0.958 1.059 0.064 -++-- +- 1177325. 0.040 -0.788 0.958 1.059 0.066 -++-- +- 1692321. 0.044 -0.736 0.958 1.042 0.090 -++-- +- 335453. 0.043 -0.790 0.958 1.055 0.069 -++-- +- 1811777. 0.090 -0.045 0.958 1.021 0.909 -++-- +- 702349. 0.087 -0.226 0.958 1.001 0.611 -++-- +- 60293. 0.057 -0.708 0.958 1.031 0.115 -++-- +- 670277. 0.039 -0.788 0.958 1.054 0.065 -++-- +- 1824157. 0.040 -0.729 0.958 1.060 0.088 -++-- +- 2085737. 0.046 -0.776 0.958 1.054 0.076 -++-- +- 456877. 0.043 -0.825 0.958 1.043 0.059 -++-- +- 936165. 0.043 -0.779 0.958 1.058 0.072 -++-- +- 1657929. 0.049 -0.682 0.958 1.042 0.121 -++-- +- 431489. 0.039 -0.757 0.958 1.069 0.077 -++-- +- 301465. 0.042 -0.787 0.958 1.053 0.069 -++-- +- 2076861. 0.046 -0.728 0.958 1.045 0.095 -++-- +- 2031541. 0.046 -0.706 0.958 1.052 0.106 -++-- +- 1589877. 0.045 -0.750 0.958 1.051 0.084 -++-- +- 1563733. 0.050 -0.789 0.958 1.039 0.076 -++-- +- 1811597. 0.039 -0.770 0.958 1.062 0.072 -++-- +- 1910565. 0.058 -0.600 0.958 1.036 0.180 -++-- +- 828929. 0.047 -0.783 0.958 1.050 0.075 -++-- +- 626189. 0.041 -0.726 0.958 1.052 0.091 -++-- +- 1626781. 0.075 -0.081 0.958 1.018 0.830 -++-- +- 84081. 0.083 -0.381 0.958 1.002 0.407 -++-- +- 660121. 0.081 -0.071 0.958 1.016 0.854 -++-- +- 942581. 0.044 -0.779 0.958 1.057 0.073 -++-- +- 382113. 0.041 -0.799 0.958 1.060 0.064 -++-- +- 1249733. 0.043 -0.751 0.958 1.054 0.082 -++-- +- 1027377. 0.075 -0.654 0.958 1.016 0.162 -++-- +- 679001. 0.077 -0.146 0.958 1.024 0.724 -++-- +- 2070229. 0.040 -0.771 0.958 1.061 0.072 -++-- +- 1962537. 0.058 -0.438 0.958 1.034 0.320 -++-- +- 194177. 0.054 -0.644 0.958 1.035 0.147 -++-- +- 974661. 0.062 -0.607 0.958 1.036 0.180 -++-- +- 384493. 0.042 -0.757 0.958 1.058 0.080 -++-- +- 1606725. 0.048 -0.711 0.958 1.050 0.105 -++-- +- 1072609. 0.043 -0.767 0.958 1.057 0.076 -++-- +- 1173993. 0.044 -0.772 0.958 1.052 0.076 -++-- +- 64269. 0.051 -0.735 0.958 1.036 0.097 -++-- +- 713993. 0.041 -0.782 0.958 1.054 0.069 -++-- +- 1924281. 0.042 -0.789 0.958 1.064 0.068 -++-- +- 1649401. 0.046 -0.777 0.958 1.043 0.076 -++-- +- 1675661. 0.047 -0.703 0.958 1.047 0.108 -++-- +- 929561. 0.040 -0.782 0.958 1.051 0.068 -++-- +- 624385. 0.043 -0.773 0.958 1.049 0.075 -++-- +- 654229. 0.041 -0.777 0.958 1.053 0.071 -++-- +- 1024773. 0.041 -0.775 0.958 1.059 0.071 -++-- +- 843341. 0.089 -0.464 0.958 1.000 0.325 -++-- +- 453501. 0.040 -0.780 0.958 1.056 0.069 -++-- +- 1242513. 0.065 -0.268 0.958 1.027 0.531 -++-- +- 1583901. 0.047 -0.787 0.958 1.051 0.073 -++-- +- 1125101. 0.079 -0.100 0.958 1.012 0.801 -++-- +- 1952157. 0.084 -0.346 0.958 1.006 0.449 -++-- +- 2059525. 0.060 -0.594 0.958 1.025 0.186 -++-- +- 287569. 0.039 -0.772 0.958 1.056 0.071 -++-- +- 749993. 0.050 -0.686 0.958 1.043 0.119 -++-- +- 891493. 0.055 -0.723 0.958 1.033 0.106 -++-- +- 1756741. 0.042 -0.813 0.958 1.052 0.061 -++-- +- 82381. 0.046 -0.805 0.958 1.051 0.067 -++-- +- 882209. 0.042 -0.718 0.958 1.064 0.096 -++-- +- 1747665. 0.047 -0.719 0.958 1.044 0.101 -++-- +- 395097. 0.041 -0.768 0.958 1.060 0.074 -++-- +- 583849. 0.040 -0.788 0.958 1.060 0.067 -++-- +- 349717. 0.041 -0.779 0.958 1.060 0.070 -++-- +- 1588081. 0.042 -0.806 0.958 1.060 0.063 -++-- +- 1771585. 0.040 -0.740 0.958 1.058 0.084 -++-- +- 1713437. 0.041 -0.782 0.958 1.060 0.069 -++-- +- 410045. 0.063 -0.553 0.958 1.009 0.221 -++-- +- 1701529. 0.043 -0.782 0.958 1.057 0.071 -++-- +- 426181. 0.041 -0.800 0.958 1.055 0.064 -++-- +- 461569. 0.040 -0.816 0.958 1.055 0.058 -++-- +- 557689. 0.041 -0.816 0.958 1.057 0.059 -++-- +- 1407321. 0.041 -0.822 0.958 1.058 0.057 -++-- +- 1543645. 0.040 -0.798 0.958 1.066 0.063 -++-- +- 1500565. 0.043 -0.750 0.958 1.057 0.083 -++-- +- 842389. 0.041 -0.783 0.958 1.055 0.069 -++-- +- 674369. 0.085 -0.318 0.958 1.016 0.484 -++-- +- 1073021. 0.059 -0.667 0.958 1.018 0.138 -++-- +- 1646637. 0.041 -0.768 0.958 1.056 0.074 -++-- +- 374261. 0.078 -0.312 0.958 1.006 0.485 -++-- +- 2050225. 0.046 -0.728 0.958 1.040 0.095 -++-- +- 868937. 0.045 -0.776 0.958 1.048 0.075 -++-- +- 1566873. 0.041 -0.760 0.958 1.057 0.077 -++-- +- 1532257. 0.042 -0.777 0.958 1.053 0.072 -++-- +- 1560469. 0.074 -0.148 0.958 1.015 0.717 -++-- +- 2010413. 0.048 -0.785 0.958 1.049 0.076 -++-- +- 314077. 0.047 -0.778 0.958 1.050 0.077 -++-- +- 1247701. 0.043 -0.793 0.958 1.056 0.067 -++-- +- 1763957. 0.061 -0.737 0.958 1.024 0.106 -++-- +- 1510889. 0.043 -0.801 0.958 1.055 0.065 -++-- +- 1570385. 0.049 -0.613 0.958 1.044 0.163 -++-- +- 985053. 0.045 -0.707 0.958 1.055 0.104 -++-- +- 583733. 0.038 -0.814 0.958 1.060 0.057* -++-- +- 238177. 0.041 -0.799 0.958 1.055 0.064 -++-- +- 862249. 0.060 -0.679 0.958 1.021 0.134 -++-- +- 146561. 0.047 -0.799 0.958 1.053 0.070 -++-- +- 1293637. 0.043 -0.778 0.958 1.049 0.072 -++-- +- 350625. 0.079 -0.247 0.958 1.026 0.573 -++-- +- 871289. 0.043 -0.709 0.958 1.052 0.101 -++-- +- 810705. 0.047 -0.796 0.958 1.043 0.071 -++-- +- 1393257. 0.043 -0.777 0.958 1.051 0.072 -++-- +- 467545. 0.038 -0.783 0.958 1.071 0.065 -++-- +- 1202865. 0.044 -0.826 0.958 1.051 0.060 -++-- +- 1820021. 0.042 -0.779 0.958 1.057 0.071 -++-- +- 1460333. 0.046 -0.802 0.958 1.041 0.068 -++-- +- 1010209. 0.040 -0.768 0.958 1.066 0.073 -++-- +- 856741. 0.046 -0.711 0.958 1.053 0.104 -++-- +- 89401. 0.043 -0.759 0.958 1.051 0.080 -++-- +- 137873. 0.043 -0.745 0.958 1.051 0.085 -++-- +- 1349673. 0.048 -0.801 0.958 1.044 0.070 -++-- +- 456909. 0.043 -0.801 0.958 1.056 0.065 -++-- +- 490521. 0.055 -0.737 0.958 1.036 0.101 -++-- +- 1777265. 0.041 -0.795 0.958 1.059 0.065 -++-- +- 391433. 0.041 -0.744 0.958 1.057 0.084 -++-- +- 1957165. 0.040 -0.772 0.958 1.062 0.072 -++-- +- 1397217. 0.043 -0.781 0.958 1.056 0.072 -++-- +- 1068829. 0.042 -0.795 0.958 1.056 0.066 -++-- +- 1028881. 0.045 -0.770 0.958 1.044 0.077 -++-- +- 831749. 0.040 -0.776 0.958 1.056 0.070 -++-- +- 1794701. 0.043 -0.759 0.958 1.056 0.079 -++-- +- 1165985. 0.048 -0.805 0.958 1.037 0.070 -++-- +- 1919357. 0.045 -0.764 0.958 1.046 0.079 -++-- +- 1300473. 0.041 -0.810 0.958 1.057 0.060 -++-- +- 1424641. 0.050 -0.719 0.958 1.037 0.104 -++-- +- 1808957. 0.040 -0.728 0.958 1.061 0.089 -++-- +- 683853. 0.042 -0.788 0.958 1.057 0.068 -++-- +- 1886985. 0.043 -0.769 0.958 1.055 0.075 -++-- +- 1076761. 0.037 -0.765 0.958 1.059 0.071 -++-- +- 1643077. 0.043 -0.764 0.958 1.041 0.078 -++-- +- 1231037. 0.040 -0.760 0.958 1.053 0.076 -++-- +- 766201. 0.043 -0.818 0.958 1.053 0.060 -++-- +- 1178769. 0.038 -0.759 0.958 1.061 0.075 -++-- +- 1527693. 0.041 -0.753 0.958 1.054 0.079 -++-- +- 1494045. 0.043 -0.790 0.958 1.052 0.069 -++-- +- 109097. 0.045 -0.806 0.958 1.057 0.066 -++-- +- 443589. 0.046 -0.724 0.958 1.045 0.097 -++-- +- 1753201. 0.041 -0.778 0.958 1.064 0.070 -++-- +- 1189501. 0.039 -0.787 0.958 1.059 0.066 -++-- +- 1415797. 0.043 -0.795 0.958 1.054 0.067 -++-- +- 290677. 0.044 -0.739 0.958 1.055 0.089 -++-- +- 447593. 0.042 -0.771 0.958 1.053 0.074 -++-- +- 524989. 0.041 -0.781 0.958 1.056 0.069 -++-- +- 617761. 0.038 -0.751 0.958 1.062 0.078 -++-- +- 1250401. 0.042 -0.762 0.958 1.057 0.077 -++-- +- 1564481. 0.047 -0.716 0.958 1.049 0.102 -++-- +- 1363289. 0.039 -0.739 0.958 1.065 0.083 -++-- +- 958921. 0.040 -0.728 0.958 1.051 0.090 -++-- +- 1870329. 0.047 -0.759 0.958 1.042 0.083 -++-- +- 263037. 0.047 -0.808 0.958 1.048 0.067 -++-- +- 1201505. 0.042 -0.778 0.958 1.056 0.072 -++-- +- 1335297. 0.045 -0.760 0.958 1.049 0.081 -++-- +- 433841. 0.038 -0.779 0.958 1.056 0.067 -++-- +- 1873081. 0.045 -0.792 0.958 1.045 0.070 -++-- +- 659141. 0.045 -0.792 0.958 1.045 0.070 -++-- +- 1237117. 0.046 -0.704 0.958 1.042 0.107 -++-- +- 1966405. 0.046 -0.761 0.958 1.054 0.082 -++-- +- 917517. 0.043 -0.788 0.958 1.051 0.069 -++-- +- 418553. 0.046 -0.806 0.958 1.045 0.067 -++-- +- 1026565. 0.041 -0.798 0.958 1.049 0.064 -++-- +- 1239293. 0.043 -0.794 0.958 1.057 0.067 -++-- +- 1324901. 0.045 -0.763 0.958 1.051 0.080 -++-- +- 394353. 0.042 -0.787 0.958 1.052 0.069 -++-- +- 1059421. 0.042 -0.797 0.958 1.062 0.066 -++-- +- 907789. 0.042 -0.755 0.958 1.057 0.080 -++-- +- 856513. 0.042 -0.752 0.958 1.061 0.081 -++-- +- 1590045. 0.044 -0.774 0.958 1.050 0.075 -++-- +- 1535245. 0.043 -0.798 0.958 1.054 0.066 -++-- +- 1319701. 0.047 -0.745 0.958 1.048 0.090 -++-- +- 1791877. 0.041 -0.787 0.958 1.058 0.067 -++-- +- 1140753. 0.037 -0.760 0.958 1.062 0.073 -++-- +- 1663733. 0.045 -0.789 0.958 1.054 0.071 -++-- +- 1167521. 0.047 -0.770 0.958 1.044 0.080 -++-- +- 1824589. 0.042 -0.767 0.958 1.055 0.075 -++-- +- 210385. 0.042 -0.727 0.958 1.056 0.092 -++-- +- 1280617. 0.040 -0.741 0.958 1.054 0.084 -++-- +- 1581209. 0.042 -0.790 0.958 1.055 0.068 -++-- +- 382389. 0.044 -0.761 0.958 1.049 0.080 -++-- +- 916713. 0.048 -0.717 0.958 1.043 0.103 -++-- +- 1940065. 0.039 -0.759 0.958 1.061 0.075 -++-- +- 1582933. 0.041 -0.763 0.958 1.057 0.076 -++-- +- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 6 0.060 - 0.080 124 0.080 - 0.100 32 0.100 - 0.120 22 0.120 - 0.140 3 0.140 - 0.160 1 0.160 - 0.180 4 0.180 - 0.200 3 0.200 - 0.220 1 0.220 - 0.240 2 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 4 0.300 - 0.320 1 0.320 - 0.340 1 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 2 0.400 - 0.420 1 0.420 - 0.440 1 0.440 - 0.460 5 0.460 - 0.480 4 0.480 - 0.500 6 0.500 - 0.520 2 0.520 - 0.540 2 0.540 - 0.560 2 0.560 - 0.580 2 0.580 - 0.600 2 0.600 - 9.999 22 256. Phase sets refined - best is code 583733. with CFOM = 0.0569 1.1 seconds CPU time Tangent expanded to 367 out of 367 E greater than 1.300 Highest memory used = 1619 / 3430 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 14 GRID -2.273 -2 -2 2.273 2 2 E-Fourier for 2005sjc0007 in Pna2(1) Maximum = 385.30, minimum = -93.99 highest memory used = 8803 / 7976 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.8250 0.0223 0.8831 1.0000 385.3 CL2 0.6379 0.0183 0.7604 1.0000 363.6 CL3 0.8008 0.0194 0.5754 1.0000 356.9 P4 0.8385 0.1630 0.4413 1.0000 246.8 P5 0.1541 0.1213 0.9440 1.0000 212.5 Peak list optimization RE = 0.229 for 17 surviving atoms and 367 E-values Highest memory used = 1618 / 3303 0.0 seconds CPU time E-Fourier for 2005sjc0007 in Pna2(1) Maximum = 385.49, minimum = -114.51 highest memory used = 8843 / 7976 0.0 seconds CPU time Peak list optimization RE = 0.217 for 19 surviving atoms and 367 E-values Highest memory used = 1658 / 3303 0.0 seconds CPU time E-Fourier for 2005sjc0007 in Pna2(1) Maximum = 380.08, minimum = -86.94 highest memory used = 8843 / 7976 0.0 seconds CPU time Molecule 1 scale 0.696 inches = 1.768 cm per Angstrom P4 CL2 18 19 25 21 3 17 12 8 13 22 6 5 P5 18 8 7 23 18 22 19 P4 9 6 CL2 10 24 27 CL3 11 P5 25 20 4 16 26 CL1 1 26 15 5 14 P4 13 2 17 P5 23 25 P4 CL2 3 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.8250 0.0223 0.8831 1.000 4.44 0 CL2 2.746 0 CL3 2.742 59.9 0 1 1.993 122.5 125.8 0 2 2.049 123.6 123.4 100.0 0 4 1.589 91.2 31.4 109.4 109.0 0 9 3.160 32.2 27.9 133.2 126.9 59.3 0 11 1.689 32.6 92.0 100.6 112.1 122.9 64.7 0 14 1.127 121.2 170.8 62.2 47.7 146.5 151.3 90.4 0 15 1.144 86.3 90.0 141.2 41.9 93.8 85.3 91.3 81.1 0 16 2.643 107.4 52.9 82.0 114.1 27.4 79.0 132.5 129.7 116.1 0 17 2.908 106.7 111.5 116.9 18.0 106.1 109.7 101.4 59.4 24.4 119.8 0 20 1.178 66.1 124.2 73.7 97.0 152.4 97.9 33.7 60.1 99.8 143.4 95.8 0 26 2.688 125.2 69.8 71.8 100.8 40.9 96.6 147.1 112.0 114.9 17.9 110.6 CL2 0. 0.6379 0.0183 0.7604 1.000 3.68 0 CL1 2.746 0 CL3 2.739 60.0 0 3 2.576 148.6 120.0 0 4 3.201 29.8 30.3 140.9 0 5 1.627 122.4 120.2 27.0 126.1 0 6 1.606 123.2 122.0 84.8 129.3 104.6 0 7 2.581 149.9 122.6 60.1 144.9 83.8 27.0 0 8 2.788 130.3 169.5 53.1 160.1 58.1 52.8 48.1 0 9 1.684 87.6 28.0 99.5 58.1 111.3 104.4 96.6 141.5 0 11 1.605 34.5 94.0 127.1 63.9 102.0 111.5 134.0 96.4 121.9 0 15 2.905 23.1 63.4 170.3 38.2 143.4 101.1 127.0 124.8 86.6 43.5 0 20 2.512 25.4 84.7 132.9 54.6 106.6 117.1 141.6 105.8 112.6 9.3 37.4 0 22 2.760 149.1 91.1 53.8 120.8 80.0 61.1 38.7 78.5 63.0 172.6 135.9 0 23 2.049 88.1 56.5 71.1 69.7 63.8 144.6 119.1 121.2 56.8 103.7 106.7 17 22 3.092 108.7 168.1 67.3 138.3 61.3 66.1 68.8 22.3 163.7 74.4 107.8 20 25 3.189 120.8 85.0 37.3 103.7 39.2 115.7 88.7 89.7 72.1 124.4 140.9 CL3 0. 0.8008 0.0194 0.5754 1.000 3.16 0 CL1 2.742 0 CL2 2.739 60.1 0 P4 2.001 123.4 124.1 0 P5 1.991 123.5 126.2 98.7 0 4 1.613 30.8 90.9 106.4 108.0 0 9 1.481 92.0 32.3 112.8 105.6 122.8 0 15 2.970 22.7 61.0 144.3 103.4 39.9 88.0 0 16 2.400 61.4 115.3 71.4 107.8 35.4 145.2 75.2 0 23 2.346 82.6 46.7 77.4 147.8 103.7 50.2 97.1 101.2 0 26 3.106 54.3 111.1 80.5 106.3 26.6 142.9 66.5 9.2 104.5 0 27 1.151 156.1 121.0 77.3 33.9 139.5 89.9 133.8 123.7 116.2 127.2 P4 0. 0.8385 0.1630 0.4413 1.000 3.47 0 CL3 2.001 0 10 1.924 79.8 0 13 2.062 94.0 91.2 0 16 2.588 61.5 100.3 150.0 0 23 2.733 56.9 125.8 63.9 87.1 0 24 1.996 111.8 39.8 111.1 94.9 165.6 0 27 2.078 32.7 50.8 80.6 85.4 76.9 89.0 10 6 3.201 168.7 103.0 96.9 107.2 126.1 66.9 153.3 13 17 2.994 87.8 130.0 41.4 115.6 33.6 149.2 97.0 98.4 15 18 2.885 97.9 166.5 102.3 67.3 61.1 132.6 129.8 76.8 62.8 19 25 3.318 106.3 99.2 158.5 46.1 121.8 68.1 120.5 62.5 130.7 68.5 P5 0. 0.8459 -0.1213 0.4440 1.000 1.92 0 CL3 1.991 0 10 1.962 79.1 0 19 2.294 94.2 91.6 0 24 3.133 76.9 14.9 106.4 0 27 1.219 31.8 60.3 70.5 65.7 9 5 3.230 172.9 105.0 91.6 105.5 155.3 21 26 2.845 125.4 56.9 115.8 52.0 116.9 55.0 1 202. 0.8752 0.1664 1.0049 1.000 5.79 0 CL1 1.993 0 14 1.775 34.2 0 20 2.011 34.2 34.8 2 168. 0.8849 -0.1242 1.0026 1.000 4.19 0 CL1 2.049 0 14 1.537 32.9 0 15 1.421 32.5 59.8 0 17 1.148 128.6 140.0 96.4 0 25 1.643 164.8 162.3 136.2 45.0 3 90. 0.4805 0.1397 0.6833 1.000 3.84 0 CL2 2.576 0 5 1.346 33.2 0 12 1.889 93.2 113.8 20 25 1.934 88.8 81.4 153.2 4 89. 0.8738 0.0259 0.7197 1.000 3.87 0 CL1 1.589 0 CL2 3.201 59.1 0 CL3 1.613 117.8 58.8 0 15 2.019 34.4 62.9 109.2 0 16 1.433 121.9 135.8 103.9 146.5 0 26 1.815 104.1 147.0 129.9 120.9 26.4 5 85. 0.5643 0.1394 0.7660 1.000 4.28 0 CL2 1.627 0 3 1.346 119.8 0 23 1.975 68.5 108.7 6 79. 0.5652 -0.1009 0.7719 1.000 2.97 0 CL2 1.606 0 7 1.362 120.6 7 72. 0.4777 -0.1028 0.6948 1.000 2.54 0 CL2 2.581 0 6 1.362 32.4 0 12 1.579 101.3 121.0 0 22 1.780 76.1 100.6 93.0 8 68. 0.4528 0.0082 0.9005 1.000 3.94 0 CL2 2.788 0 12 1.756 89.4 17 22 1.174 93.5 167.0 9 68. 0.6920 0.0039 0.5897 1.000 2.99 0 CL1 3.160 0 CL2 1.684 60.2 0 CL3 1.481 60.1 119.7 0 23 1.803 80.5 71.9 90.7 0 27 1.874 95.4 155.2 37.9 111.3 10 65. 0.8769 0.0238 0.3156 1.000 2.25 0 P4 1.924 0 P5 1.962 102.4 0 24 1.337 73.0 142.8 0 27 1.722 69.2 38.0 137.7 11 62. 0.7017 0.0361 0.9121 1.000 4.47 0 CL1 1.689 0 CL2 1.605 112.9 0 14 2.037 33.6 144.1 0 20 0.964 42.7 155.0 17.6 12 62. 0.3963 0.0015 0.7219 1.000 3.12 0 3 1.889 0 7 1.579 95.9 0 8 1.756 82.6 82.2 0 18 1.827 68.8 152.4 116.6 0 21 0.879 131.6 113.3 136.8 67.9 13 61. 0.7015 0.1718 0.3382 1.000 2.93 0 P4 2.062 13 17 1.987 95.3 14 59. 0.8371 0.0068 1.0078 1.000 4.87 0 CL1 1.127 0 1 1.775 83.6 0 2 1.537 99.4 138.4 0 11 2.037 56.0 96.1 120.1 0 15 1.477 49.9 132.0 56.2 69.8 0 20 1.155 62.1 83.8 134.4 14.6 83.9 15 58. 0.8197 -0.0850 0.8854 1.000 3.85 0 CL1 1.144 0 CL2 2.905 70.6 0 CL3 2.970 67.4 55.6 0 2 1.421 105.5 155.5 146.8 0 4 2.019 51.8 78.9 30.8 118.6 0 14 1.477 48.9 99.4 116.3 64.0 95.1 0 17 1.925 141.4 139.0 144.3 36.4 137.8 95.0 0 20 1.776 40.8 59.2 93.0 101.5 90.0 40.3 122.6 16 51. 0.9455 0.1191 0.6784 1.000 4.32 0 CL1 2.643 0 CL3 2.400 65.7 0 P4 2.588 106.5 47.1 0 4 1.433 30.7 40.7 87.5 0 26 0.830 84.2 143.4 169.0 103.4 17 51. 0.8625 -0.2283 1.0010 1.000 3.57 0 CL1 2.908 0 2 1.148 33.4 0 15 1.925 14.2 47.2 0 25 1.162 122.1 90.7 132.8 12 13 1.987 98.9 129.7 84.8 122.3 18 23 1.674 141.9 135.0 141.4 81.3 90.2 18 51. 0.3253 0.1394 0.6636 1.000 3.55 0 12 1.827 0 21 1.703 28.5 16 19 1.498 81.7 87.5 19 51. 0.6943 -0.1465 0.3300 1.000 1.12 0 P5 2.294 14 18 1.498 125.7 20 50. 0.7617 0.0474 0.9697 1.000 4.84 0 CL1 1.178 0 CL2 2.512 88.5 0 1 2.011 72.1 134.2 0 11 0.964 103.7 15.7 143.1 0 14 1.155 57.8 138.9 61.3 147.9 0 15 1.776 39.4 83.4 103.3 92.8 55.8 21 50. 0.3379 -0.0188 0.6854 1.000 2.78 0 12 0.879 0 18 1.703 83.6 22 50. 0.5155 -0.0366 0.5193 1.000 2.25 0 CL2 2.760 0 7 1.780 65.2 11 8 1.174 114.8 170.8 23 50. 0.6782 0.1691 0.6301 1.000 4.05 0 CL2 2.049 0 CL3 2.346 76.8 0 P4 2.733 122.4 45.6 0 5 1.975 47.7 124.4 169.4 0 9 1.803 51.4 39.1 76.9 92.6 13 17 1.674 143.9 122.2 81.8 105.4 122.3 20 25 1.888 108.1 143.0 116.7 68.8 115.2 37.5 24 50. 0.9439 0.1146 0.2939 1.000 2.76 0 P4 1.996 0 P5 3.133 68.3 0 10 1.337 67.2 22.2 25 49. 0.9384 -0.2563 1.0534 1.000 3.73 0 2 1.643 0 17 1.162 44.3 8 3 1.934 154.2 151.8 18 23 1.888 95.3 61.2 90.9 26 48. 0.9877 0.1139 0.7464 1.000 4.62 0 CL1 2.688 0 CL3 3.106 55.9 0 4 1.815 35.0 23.5 0 16 0.830 77.9 27.4 50.2 27 48. 0.7979 -0.0248 0.4568 1.000 2.44 0 CL3 1.151 0 P4 2.078 70.0 0 P5 1.219 114.2 131.6 0 9 1.874 52.2 94.9 126.9 0 10 1.722 121.2 60.0 81.8 151.3 Atom Code x y z Height Symmetry transformation CL2 1 0.3621 -0.0183 0.2604 1.12 1.0000-X 0.0000-Y -0.5000+Z CL2 2 0.8621 -0.4817 1.2604 3.21 1.5000-X -0.5000+Y 0.5000+Z P4 3 1.1615 -0.1630 0.9413 4.09 2.0000-X 0.0000-Y 0.5000+Z P4 4 0.3385 0.3370 0.4413 3.78 -0.5000+X 0.5000-Y 0.0000+Z P4 5 0.6615 -0.3370 0.9413 2.47 1.5000-X -0.5000+Y 0.5000+Z P5 6 1.1541 0.1213 0.9440 5.67 2.0000-X 0.0000-Y 0.5000+Z P5 7 0.6541 0.3787 0.9440 6.43 1.5000-X 0.5000+Y 0.5000+Z 3 8 1.0195 -0.3603 1.1833 3.78 1.5000-X -0.5000+Y 0.5000+Z 5 9 0.9357 -0.3606 0.2660 0.00 1.5000-X -0.5000+Y -0.5000+Z 6 10 0.9348 0.3991 0.2719 4.23 1.5000-X 0.5000+Y -0.5000+Z 8 11 0.5472 -0.0082 0.4005 1.98 1.0000-X 0.0000-Y -0.5000+Z 13 12 0.7985 -0.3282 0.8382 2.29 1.5000-X -0.5000+Y 0.5000+Z 17 13 0.6375 0.2717 0.5010 4.05 1.5000-X 0.5000+Y -0.5000+Z 18 14 0.6747 -0.1394 0.1636 0.47 1.0000-X 0.0000-Y -0.5000+Z 18 15 0.8253 0.3606 0.6636 5.44 0.5000+X 0.5000-Y 0.0000+Z 19 16 0.3057 0.1465 0.8300 4.23 1.0000-X 0.0000-Y 0.5000+Z 22 17 0.4845 0.0366 1.0193 4.62 1.0000-X 0.0000-Y 0.5000+Z 23 18 0.8218 -0.3309 1.1301 3.47 1.5000-X -0.5000+Y 0.5000+Z 25 19 1.0616 0.2563 0.5534 4.73 2.0000-X 0.0000-Y -0.5000+Z 25 20 0.5616 0.2437 0.5534 4.00 1.5000-X 0.5000+Y -0.5000+Z 26 21 1.0123 -0.1139 0.2464 1.39 2.0000-X 0.0000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005sjc0007 finished at 19:31:35 Total CPU time: 1.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++