+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0399 started at 23:09:05 on 19 Mar 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0399 in Cc CELL 0.71073 14.6358 16.3497 12.3448 90.000 107.455 90.000 ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.001 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O P CL UNIT 48 48 32 4 24 32 V = 2817.98 At vol = 20.1 F(000) = 1496.0 mu = 1.17 mm-1 Max single Patterson vector = 15.8 cell wt = 3014.86 rho = 1.777 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected -4.00 0.00 3.00 15.54 3.62 Observed but should be systematically absent 0.00 0.00 3.00 12.99 2.19 Observed but should be systematically absent 0.00 0.00 -3.00 8.42 0.63 Observed but should be systematically absent 0.00 0.00 -3.00 9.47 0.28 Observed but should be systematically absent 0.00 0.00 3.00 11.33 2.39 Observed but should be systematically absent 0.00 0.00 3.00 8.78 1.67 Observed but should be systematically absent 0.00 0.00 3.00 8.81 0.54 Observed but should be systematically absent 24343 Reflections read, of which 453 rejected Maximum h, k, l and 2-Theta = 18. 21. 16. 54.99 3235 Unique reflections, of which 3187 observed R(int) = 0.0550 R(sigma) = 0.0387 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) 7. 22. 61. 91. 118. 136. 100. 137. 177. 254. 362. 551. 843. N(measured) 7. 22. 61. 91. 118. 136. 100. 137. 177. 255. 364. 552. 865. N(theory) 12. 23. 61. 91. 118. 136. 100. 137. 177. 255. 364. 552. 865. 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 = 13974 / 16175 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1004 817 645 526 406 292 228 169 121 84 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.612 0.775 0.744 0.718 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0399 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 14 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 250 mtpr 40 mnqr 10 TREF np 256. nE 368 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -54 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 251 Reflections and 3806. unique TPR for phase annealing 368 Phases refined using 11025. unique TPR 413 Reflections and 13700. unique TPR for R(alpha) 0.3 seconds CPU time 12185 Unique negative quartets found, 3352 used for phase refinement 0.4 seconds CPU time Highest memory used to derive phase relations = 5980 / 63311 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 10 0 2.003 0.00 0 14 0 2.430 1.00 0 16 0 1.681 0.00 Expected value of Sigma-1 = 1.000 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -5 1 1 2.254 random phase 0 4 1 2.289 random phase -2 2 4 2.222 random phase 2 4 0 2.266 random phase -1 5 1 1.976 random phase -3 11 3 2.520 random phase 0 2 2 1.887 random phase -3 1 7 1.959 random phase 0 10 0 2.003 180 sigma-1 = 0.000 0 14 0 2.430 0 sigma-1 = 1.000 3 5 0 1.843 random phase 5 1 3 1.765 random phase 1 5 4 1.709 random phase -8 2 6 1.813 random phase -1 1 7 1.638 random phase -3 11 1 1.912 random phase 0 16 0 1.681 180 sigma-1 = 0.000 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 666 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 14819 / 113942 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0399 in Cc Phase annealing cycle: 1 Beta = 0.14793 Ralpha 0.092 0.107 0.112 0.111 0.061 0.105 0.064 0.096 0.111 0.093 0.104 0.110 0.087 0.111 0.101 0.109 0.096 0.100 0.099 0.082 Nqual 0.066 0.336 0.375-0.106-0.518 0.362-0.515 0.361 0.371-0.057-0.073-0.065-0.033 0.412 0.033 0.333 0.248 0.111-0.107 0.089 Mabs 1.095 1.179 1.095 0.934 1.123 1.133 1.112 1.148 1.166 1.043 0.959 1.044 1.137 1.190 1.043 1.170 1.176 1.074 1.021 1.150 Phase annealing cycle: 2 Beta = 0.16437 Ralpha 0.091 0.097 0.095 0.116 0.042 0.096 0.054 0.085 0.084 0.097 0.114 0.096 0.076 0.082 0.104 0.081 0.074 0.102 0.088 0.071 Nqual -0.291-0.103-0.128-0.476-0.720-0.294-0.723-0.148-0.242-0.573-0.334-0.354-0.367-0.117-0.166-0.178-0.278-0.218-0.509-0.232 Mabs 0.992 1.034 0.963 0.889 1.098 0.983 1.054 0.989 1.052 0.937 0.885 0.951 1.027 1.051 0.961 1.048 1.020 0.962 0.974 1.073 Phase annealing cycle: 3 Beta = 0.18263 Ralpha 0.091 0.091 0.092 0.104 0.041 0.092 0.047 0.080 0.091 0.091 0.112 0.093 0.067 0.073 0.091 0.077 0.067 0.100 0.052 0.063 Nqual -0.283-0.096-0.177-0.429-0.740-0.388-0.717-0.264-0.430-0.635-0.357-0.410-0.483-0.264-0.228-0.273-0.364-0.315-0.644-0.260 Mabs 1.015 1.046 0.987 0.926 1.101 1.014 1.078 0.993 1.020 0.971 0.915 0.960 1.045 1.065 1.007 1.059 1.048 1.000 1.065 1.080 Phase annealing cycle: 4 Beta = 0.20293 Ralpha 0.094 0.088 0.085 0.100 0.039 0.094 0.047 0.075 0.073 0.083 0.091 0.086 0.056 0.077 0.084 0.077 0.069 0.092 0.045 0.066 Nqual -0.424-0.168-0.211-0.407-0.747-0.403-0.737-0.349-0.475-0.658-0.468-0.377-0.609-0.284-0.329-0.309-0.402-0.321-0.720-0.228 Mabs 0.997 1.040 1.018 0.948 1.122 1.003 1.084 1.005 1.038 0.994 0.954 0.972 1.044 1.073 1.011 1.069 1.048 1.010 1.106 1.077 Phase annealing cycle: 5 Beta = 0.22547 Ralpha 0.089 0.093 0.085 0.094 0.041 0.087 0.043 0.075 0.059 0.061 0.071 0.084 0.057 0.078 0.081 0.068 0.062 0.079 0.040 0.066 Nqual -0.523-0.267-0.258-0.433-0.756-0.410-0.740-0.298-0.627-0.733-0.595-0.400-0.639-0.322-0.427-0.365-0.374-0.478-0.730-0.241 Mabs 1.014 1.025 1.031 0.966 1.128 1.014 1.108 1.017 1.079 1.077 1.021 0.990 1.073 1.082 1.015 1.054 1.070 1.026 1.114 1.069 Phase annealing cycle: 6 Beta = 0.25053 Ralpha 0.061 0.090 0.086 0.094 0.044 0.081 0.047 0.084 0.047 0.047 0.048 0.079 0.049 0.082 0.083 0.068 0.065 0.067 0.043 0.063 Nqual -0.584-0.237-0.246-0.470-0.759-0.499-0.743-0.259-0.732-0.710-0.682-0.381-0.702-0.288-0.414-0.396-0.391-0.557-0.762-0.347 Mabs 1.056 1.053 1.032 0.985 1.128 1.016 1.110 1.027 1.105 1.114 1.088 1.015 1.086 1.076 1.022 1.063 1.056 1.046 1.125 1.064 Phase annealing cycle: 7 Beta = 0.27836 Ralpha 0.047 0.088 0.087 0.086 0.045 0.083 0.045 0.078 0.044 0.046 0.044 0.079 0.048 0.077 0.078 0.077 0.064 0.053 0.041 0.066 Nqual -0.698-0.208-0.251-0.533-0.756-0.547-0.743-0.248-0.749-0.743-0.751-0.366-0.710-0.323-0.427-0.450-0.413-0.667-0.760-0.318 Mabs 1.106 1.064 1.034 1.004 1.130 1.007 1.116 1.041 1.110 1.134 1.103 1.031 1.103 1.065 1.026 1.044 1.072 1.068 1.125 1.080 Phase annealing cycle: 8 Beta = 0.30929 Ralpha 0.045 0.088 0.090 0.075 0.045 0.078 0.046 0.076 0.045 0.045 0.044 0.078 0.046 0.081 0.078 0.079 0.069 0.044 0.046 0.059 Nqual -0.738-0.268-0.239-0.611-0.759-0.578-0.753-0.286-0.783-0.754-0.757-0.433-0.704-0.349-0.428-0.480-0.437-0.746-0.750-0.369 Mabs 1.122 1.050 1.037 1.028 1.118 1.007 1.096 1.059 1.129 1.129 1.115 1.028 1.119 1.063 1.054 1.049 1.054 1.108 1.113 1.085 Phase annealing cycle: 9 Beta = 0.34366 Ralpha 0.046 0.081 0.086 0.069 0.046 0.081 0.049 0.077 0.041 0.048 0.046 0.078 0.045 0.080 0.075 0.079 0.071 0.043 0.049 0.059 Nqual -0.748-0.317-0.230-0.638-0.738-0.610-0.767-0.215-0.769-0.729-0.746-0.388-0.746-0.304-0.476-0.475-0.408-0.743-0.738-0.344 Mabs 1.124 1.072 1.049 1.055 1.133 1.021 1.111 1.069 1.118 1.129 1.118 1.039 1.128 1.075 1.056 1.065 1.062 1.132 1.138 1.084 Phase annealing cycle: 10 Beta = 0.38184 Ralpha 0.043 0.076 0.084 0.048 0.047 0.078 0.047 0.075 0.043 0.043 0.045 0.075 0.044 0.079 0.077 0.077 0.064 0.045 0.046 0.063 Nqual -0.731-0.434-0.190-0.707-0.747-0.697-0.744-0.261-0.768-0.767-0.744-0.395-0.733-0.314-0.547-0.435-0.413-0.727-0.755-0.340 Mabs 1.116 1.042 1.041 1.102 1.131 1.035 1.114 1.061 1.113 1.127 1.125 1.048 1.125 1.084 1.039 1.083 1.072 1.142 1.133 1.098 Phase refinement cycle: 1 Ralpha 0.076 0.137 0.173 0.079 0.072 0.107 0.081 0.140 0.075 0.073 0.072 0.162 0.073 0.128 0.135 0.131 0.117 0.075 0.080 0.109 Nqual -0.807-0.215-0.002-0.787-0.809-0.763-0.794 0.092-0.809-0.818-0.807-0.196-0.792 0.088-0.528-0.005 0.036-0.818-0.815 0.081 Mabs 0.897 0.856 0.827 0.895 0.902 0.864 0.888 0.867 0.896 0.896 0.904 0.832 0.901 0.897 0.836 0.889 0.900 0.898 0.891 0.907 Phase refinement cycle: 2 Ralpha 0.056 0.104 0.107 0.056 0.055 0.057 0.056 0.105 0.054 0.056 0.056 0.104 0.057 0.102 0.078 0.096 0.098 0.055 0.057 0.097 Nqual -0.897-0.583-0.262-0.894-0.893-0.881-0.901-0.155-0.892-0.894-0.891-0.534-0.888-0.211-0.817-0.361-0.322-0.897-0.888-0.192 Mabs 1.164 1.101 1.086 1.164 1.164 1.160 1.166 1.117 1.162 1.163 1.163 1.067 1.165 1.135 1.111 1.136 1.143 1.166 1.163 1.155 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.043 -0.871 1.000 1.137 0.043 -+- 810089. 0.081 -0.786 1.000 1.055 0.081 -+- 1953293. 0.106 -0.354 1.000 1.056 0.263 -+- 1377857. 0.047 -0.865 1.000 1.132 0.047 -+- 597829. 0.043 -0.868 1.000 1.136 0.043 -+- 891993. 0.045 -0.871 1.000 1.132 0.045 -+- 265661. 0.047 -0.867 1.000 1.136 0.047 -+- 1328305. 0.095 -0.372 1.000 1.076 0.238 -+- 350069. 0.046 -0.864 1.000 1.139 0.046 -+- 1750345. 0.044 -0.870 1.000 1.136 0.044 -+- 363117. 0.045 -0.874 1.000 1.134 0.045 -+- 1815585. 0.075 -0.746 1.000 1.066 0.075 -+- 689317. 0.045 -0.865 1.000 1.139 0.045 -+- 1349433. 0.091 -0.454 1.000 1.081 0.179 -+- 455709. 0.047 -0.853 1.000 1.129 0.047 -+- 181393. 0.088 -0.454 1.000 1.088 0.176 -+- 906965. 0.093 -0.415 1.000 1.102 0.206 -+- 340521. 0.046 -0.869 1.000 1.135 0.046 -+- 1702605. 0.047 -0.859 1.000 1.137 0.047 -+- 124417. 0.091 -0.307 1.000 1.109 0.287 -+- 622085. 0.047 -0.874 1.000 1.138 0.047 -+- 1013273. 0.102 -0.501 1.000 1.041 0.164 -+- 872061. 0.044 -0.863 1.000 1.135 0.044 -+- 166001. 0.067 -0.809 1.000 1.075 0.067 -+- 830005. 0.072 -0.703 1.000 1.092 0.074 -+- 2052873. 0.047 -0.861 1.000 1.135 0.047 -+- 1875757. 0.084 -0.568 1.000 1.071 0.117 -+- 990177. 0.049 -0.836 1.000 1.118 0.049 -+- 756581. 0.112 -0.248 1.000 1.097 0.364 -+- 1685753. 0.086 -0.462 1.000 1.097 0.168 -+- 40157. 0.063 -0.812 1.000 1.085 0.063 -+- 200785. 0.047 -0.863 1.000 1.133 0.047 -+- 60721. 0.045 -0.854 1.000 1.134 0.045 -+- 1466601. 0.045 -0.867 1.000 1.133 0.045 -+- 1035749. 0.106 -0.375 1.000 1.073 0.247 -+- 1465441. 0.079 -0.593 1.000 1.072 0.104 -+- 1041549. 0.047 -0.874 1.000 1.138 0.047 -+- 1586817. 0.048 -0.859 1.000 1.132 0.048 -+- 872901. 0.046 -0.877 1.000 1.136 0.046 -+- 2017025. 0.080 -0.730 1.000 1.051 0.080 -+- 854997. 0.046 -0.878 1.000 1.136 0.046 -+- 70301. 0.098 -0.263 1.000 1.113 0.335 -+- 1890781. 0.045 -0.863 1.000 1.136 0.045 -+- 1696517. 0.096 -0.351 1.000 1.083 0.256 -+- 76845. 0.104 -0.405 1.000 1.102 0.223 -+- 1642629. 0.047 -0.861 1.000 1.134 0.047 -+- 1518025. 0.047 -0.867 1.000 1.130 0.047 -+- 80681. 0.048 -0.859 1.000 1.134 0.048 -+- 813081. 0.049 -0.863 1.000 1.137 0.049 -+- 1940833. 0.046 -0.859 1.000 1.137 0.046 -+- 82133. 0.046 -0.866 1.000 1.136 0.046 -+- 1387197. 0.042 -0.881 1.000 1.136 0.042* -+- 1433161. 0.046 -0.860 1.000 1.135 0.046 -+- 1187309. 0.045 -0.869 1.000 1.136 0.045 -+- 1206709. 0.044 -0.872 1.000 1.131 0.044 -+- 410665. 0.100 -0.300 1.000 1.081 0.303 -+- 286329. 0.091 -0.181 1.000 1.133 0.414 -+- 1001477. 0.098 -0.619 1.000 1.027 0.116 -+- 241721. 0.083 -0.746 1.000 1.050 0.083 -+- 177441. 0.104 -0.254 1.000 1.097 0.350 -+- 478737. 0.087 -0.475 1.000 1.081 0.162 -+- 296533. 0.052 -0.852 1.000 1.117 0.052 -+- 1955161. 0.045 -0.869 1.000 1.140 0.045 -+- 874349. 0.048 -0.863 1.000 1.133 0.048 -+- 471113. 0.048 -0.855 1.000 1.131 0.048 -+- 1923045. 0.044 -0.871 1.000 1.134 0.044 -+- 2063305. 0.102 -0.384 1.000 1.106 0.236 -+- 1323157. 0.103 -0.308 1.000 1.089 0.299 -+- 1132077. 0.047 -0.861 1.000 1.136 0.047 -+- 137105. 0.044 -0.878 1.000 1.137 0.044 -+- 1764893. 0.098 -0.355 1.000 1.101 0.254 -+- 18497. 0.045 -0.856 1.000 1.135 0.045 -+- 1816769. 0.048 -0.859 1.000 1.140 0.048 -+- 1621645. 0.048 -0.858 1.000 1.142 0.048 -+- 522161. 0.095 -0.220 1.000 1.113 0.375 -+- 1379033. 0.047 -0.862 1.000 1.139 0.047 -+- 1292065. 0.045 -0.862 1.000 1.134 0.045 -+- 1250977. 0.045 -0.866 1.000 1.127 0.045 -+- 1379909. 0.046 -0.867 1.000 1.138 0.046 -+- 685525. 0.048 -0.868 1.000 1.131 0.048 -+- 1268161. 0.049 -0.869 1.000 1.138 0.049 -+- 1233725. 0.090 -0.286 1.000 1.118 0.305 -+- 123529. 0.047 -0.861 1.000 1.134 0.047 -+- 785089. 0.046 -0.869 1.000 1.132 0.046 -+- 1253649. 0.049 -0.863 1.000 1.135 0.049 -+- 1617613. 0.086 -0.257 1.000 1.121 0.329 -+- 1268097. 0.048 -0.861 1.000 1.141 0.048 -+- 180861. 0.087 -0.273 1.000 1.119 0.315 -+- 245145. 0.045 -0.861 1.000 1.134 0.045 -+- 1385877. 0.081 -0.469 1.000 1.088 0.160 -+- 1225129. 0.098 -0.362 1.000 1.106 0.248 -+- 1288373. 0.091 -0.206 1.000 1.122 0.386 -+- 1931341. 0.046 -0.868 1.000 1.139 0.046 -+- 865945. 0.046 -0.861 1.000 1.136 0.046 -+- 1954897. 0.045 -0.866 1.000 1.128 0.045 -+- 295001. 0.107 -0.136 1.000 1.120 0.485 -+- 1629133. 0.097 -0.531 1.000 1.052 0.145 -+- 367553. 0.093 -0.597 1.000 1.068 0.116 -+- 404793. 0.055 -0.843 1.000 1.119 0.055 -+- 1479597. 0.047 -0.861 1.000 1.132 0.047 -+- 1923669. 0.043 -0.877 1.000 1.134 0.043 -+- 743493. 0.048 -0.855 1.000 1.135 0.048 -+- 568129. 0.044 -0.860 1.000 1.129 0.044 -+- 594537. 0.064 -0.788 1.000 1.092 0.064 -+- 500389. 0.107 -0.380 0.541 1.041 0.243 -++ 1617617. 0.096 -0.204 1.000 1.098 0.394 -+- 1294969. 0.048 -0.866 1.000 1.136 0.048 -+- 267477. 0.099 -0.429 1.000 1.072 0.202 -+- 170401. 0.087 -0.293 1.000 1.103 0.296 -+- 434657. 0.046 -0.865 1.000 1.133 0.046 -+- 1338341. 0.044 -0.874 1.000 1.131 0.044 -+- 916945. 0.046 -0.866 1.000 1.134 0.046 -+- 1173429. 0.044 -0.876 1.000 1.132 0.044 -+- 1635773. 0.095 -0.412 1.000 1.089 0.210 -+- 15553. 0.047 -0.866 1.000 1.136 0.047 -+- 392373. 0.047 -0.859 1.000 1.134 0.047 -+- 746585. 0.100 -0.509 1.000 1.052 0.159 -+- 1672841. 0.046 -0.869 1.000 1.140 0.046 -+- 873013. 0.090 -0.240 1.000 1.125 0.350 -+- 13773. 0.083 -0.559 1.000 1.058 0.120 -+- 1572253. 0.091 -0.222 1.000 1.126 0.370 -+- 1569809. 0.050 -0.858 1.000 1.116 0.050 -+- 652533. 0.049 -0.857 1.000 1.135 0.049 -+- 1487077. 0.051 -0.848 1.000 1.131 0.051 -+- 719253. 0.047 -0.863 1.000 1.133 0.047 -+- 1353721. 0.046 -0.863 1.000 1.139 0.046 -+- 341517. 0.061 -0.802 1.000 1.089 0.061 -+- 96809. 0.087 -0.535 1.000 1.081 0.133 -+- 1340501. 0.045 -0.873 1.000 1.126 0.045 -+- 2055245. 0.056 -0.824 1.000 1.103 0.056 -+- 1887617. 0.079 -0.705 1.000 1.081 0.081 -+- 1049477. 0.046 -0.868 1.000 1.133 0.046 -+- 1053081. 0.047 -0.859 1.000 1.137 0.047 -+- 1071101. 0.046 -0.868 1.000 1.134 0.046 -+- 1161201. 0.074 -0.757 1.000 1.056 0.074 -+- 1767049. 0.048 -0.862 1.000 1.139 0.048 -+- 446637. 0.044 -0.860 1.000 1.133 0.044 -+- 680165. 0.045 -0.869 1.000 1.138 0.045 -+- 1303673. 0.043 -0.880 1.000 1.128 0.043 -+- 226909. 0.047 -0.859 1.000 1.132 0.047 -+- 1134545. 0.047 -0.859 1.000 1.137 0.047 -+- 1100649. 0.047 -0.871 1.000 1.136 0.047 -+- 1308941. 0.047 -0.873 1.000 1.134 0.047 -+- 1266245. 0.071 -0.759 1.000 1.086 0.071 -+- 39769. 0.045 -0.860 1.000 1.137 0.045 -+- 198845. 0.046 -0.864 1.000 1.134 0.046 -+- 776821. 0.046 -0.864 1.000 1.140 0.046 -+- 1786953. 0.046 -0.865 1.000 1.138 0.046 -+- 1160761. 0.046 -0.856 1.000 1.136 0.046 -+- 1756049. 0.047 -0.862 1.000 1.136 0.047 -+- 1046341. 0.045 -0.873 1.000 1.134 0.045 -+- 241177. 0.043 -0.879 1.000 1.130 0.043 -+- 1668925. 0.044 -0.868 1.000 1.135 0.044 -+- 333785. 0.045 -0.860 1.000 1.138 0.045 -+- 1691073. 0.046 -0.873 1.000 1.132 0.046 -+- 824013. 0.044 -0.867 1.000 1.133 0.044 -+- 151529. 0.047 -0.869 1.000 1.137 0.047 -+- 1288597. 0.050 -0.860 1.000 1.124 0.050 -+- 66757. 0.048 -0.861 1.000 1.135 0.048 -+- 1106961. 0.052 -0.850 1.000 1.098 0.052 -+- 536277. 0.047 -0.860 1.000 1.137 0.047 -+- 917713. 0.048 -0.858 1.000 1.137 0.048 -+- 381709. 0.049 -0.856 1.000 1.137 0.049 -+- 391669. 0.049 -0.860 1.000 1.136 0.049 -+- 775393. 0.046 -0.872 1.000 1.137 0.046 -+- 887449. 0.049 -0.866 1.000 1.140 0.049 -+- 1373193. 0.047 -0.854 1.000 1.135 0.047 -+- 242941. 0.042 -0.869 1.000 1.134 0.042* -+- 76117. 0.048 -0.861 1.000 1.137 0.048 -+- 1326009. 0.046 -0.867 1.000 1.137 0.046 -+- 1632849. 0.044 -0.863 1.000 1.130 0.044 -+- 429953. 0.046 -0.864 1.000 1.136 0.046 -+- 505421. 0.048 -0.863 1.000 1.134 0.048 -+- 1200429. 0.045 -0.865 1.000 1.133 0.045 -+- 257557. 0.071 -0.700 1.000 1.095 0.074 -+- 198173. 0.048 -0.863 1.000 1.133 0.048 -+- 1414777. 0.046 -0.861 1.000 1.136 0.046 -+- 2073201. 0.046 -0.855 1.000 1.131 0.046 -+- 312357. 0.047 -0.878 1.000 1.137 0.047 -+- 630785. 0.049 -0.859 1.000 1.134 0.049 -+- 1832345. 0.045 -0.866 1.000 1.136 0.045 -+- 881605. 0.077 -0.742 1.000 1.066 0.077 -+- 1946213. 0.048 -0.861 1.000 1.135 0.048 -+- 176321. 0.046 -0.869 1.000 1.131 0.046 -+- 2012945. 0.045 -0.877 1.000 1.135 0.045 -+- 724641. 0.045 -0.873 1.000 1.133 0.045 -+- 1677361. 0.045 -0.862 1.000 1.133 0.045 -+- 970277. 0.044 -0.866 1.000 1.134 0.044 -+- 808673. 0.045 -0.866 1.000 1.136 0.045 -+- 581165. 0.048 -0.867 1.000 1.138 0.048 -+- 514685. 0.045 -0.865 1.000 1.138 0.045 -+- 813869. 0.048 -0.865 1.000 1.135 0.048 -+- 1882673. 0.045 -0.867 1.000 1.132 0.045 -+- 688705. 0.049 -0.860 1.000 1.134 0.049 -+- 1337933. 0.046 -0.867 1.000 1.134 0.046 -+- 491881. 0.044 -0.872 1.000 1.142 0.044 -+- 1991045. 0.046 -0.856 1.000 1.138 0.046 -+- 1348545. 0.049 -0.866 1.000 1.138 0.049 -+- 1326181. 0.045 -0.861 1.000 1.134 0.045 -+- 1875181. 0.044 -0.874 1.000 1.133 0.044 -+- 2029453. 0.047 -0.860 1.000 1.136 0.047 -+- 485897. 0.067 -0.820 1.000 1.067 0.067 -+- 2057033. 0.046 -0.865 1.000 1.141 0.046 -+- 1003925. 0.048 -0.860 1.000 1.137 0.048 -+- 1269029. 0.049 -0.869 1.000 1.127 0.049 -+- 1246969. 0.045 -0.856 1.000 1.135 0.045 -+- 32969. 0.045 -0.867 1.000 1.140 0.045 -+- 1695737. 0.065 -0.770 1.000 1.103 0.065 -+- 267677. 0.047 -0.860 1.000 1.135 0.047 -+- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 150 0.060 - 0.080 12 0.080 - 0.100 5 0.100 - 0.120 9 0.120 - 0.140 3 0.140 - 0.160 6 0.160 - 0.180 6 0.180 - 0.200 2 0.200 - 0.220 6 0.220 - 0.240 7 0.240 - 0.260 7 0.260 - 0.280 2 0.280 - 0.300 6 0.300 - 0.320 3 0.320 - 0.340 3 0.340 - 0.360 5 0.360 - 0.380 7 0.380 - 0.400 9 0.400 - 0.420 3 0.420 - 0.440 1 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 1 0.500 - 0.520 1 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 1 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 242941. with CFOM = 0.0421 6.4 seconds CPU time Tangent expanded to 1004 out of 1004 E greater than 1.200 Highest memory used = 4152 / 5722 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 36 GRID -1.515 -1 -2 1.515 1 2 E-Fourier for 2007src0399 in Cc Maximum = 304.38, minimum = -65.85 highest memory used = 9004 / 36063 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.0874 0.2691 0.7639 1.0000 304.4 CL2 0.1067 0.3463 0.8942 1.0000 292.4 CL3 0.1929 0.3800 0.5619 1.0000 268.4 CL4 0.3276 0.2804 0.7068 1.0000 265.5 CL5 0.2396 0.3446 0.1028 1.0000 264.9 P6 0.4705 0.1384 0.3909 1.0000 250.6 P7 0.2437 0.4694 0.9530 1.0000 240.1 P8 0.1877 0.2142 0.5224 1.0000 239.9 P9 0.3454 0.2626 0.8706 1.0000 235.6 P10 0.0890 0.1381 0.5379 1.0000 226.9 P11 0.4636 0.2805 0.7084 1.0000 222.0 P12 0.1956 0.3591 0.2391 1.0000 219.8 P13 0.2271 0.1632 0.3950 1.0000 195.7 P14 0.3476 0.2664 0.1626 1.0000 186.6 Peak list optimization RE = 0.149 for 34 surviving atoms and 1004 E-values Highest memory used = 1819 / 9036 0.1 seconds CPU time E-Fourier for 2007src0399 in Cc Maximum = 300.94, minimum = -65.83 highest memory used = 9116 / 36063 0.1 seconds CPU time Peak list optimization RE = 0.127 for 41 surviving atoms and 1004 E-values Highest memory used = 1931 / 9036 0.1 seconds CPU time E-Fourier for 2007src0399 in Cc Maximum = 301.64, minimum = -53.71 highest memory used = 9116 / 36063 0.1 seconds CPU time Molecule 1 scale 0.428 inches = 1.086 cm per Angstrom P8 CL3 P**3 3 22 32 30 24 P7 P6 50 P1447 38 P13 27 40 54 P12 31 17 38 P14 15 26 33 37 43 41 49 CL1 34 5 P14 CL5 1*7 43 51 448 P6 P10 1 CL1 43 53 ** 14 P14 51 P9 25 48 54 2* 11 51 CL2 31 44 35 4 53 37 53 42 935 36 29 45 CL1 P8 P9 CL3 37 CL4 12 P7 29 3 34 P9 P10 10 28 23 46 P13 P10 P8 P11 P10 16 7 52 32 22 28 19 P8 30 24 P11 20 3950 27 P13 P12 CL3 13 14 38 40 26 24 6 36 CL5 P6 42 P14 54 P10 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.0874 0.2691 0.7639 1.000 3.67 0 CL2 1.997 0 29 1.128 159.1 0 34 1.154 71.1 88.8 0 53 1.655 138.6 62.1 144.5 15 P10 3.522 171.6 20.0 104.1 43.5 27 P14 3.403 106.6 77.3 117.7 77.5 81.8 46 37 2.615 136.6 43.1 106.4 67.0 50.9 34.3 57 51 2.560 131.3 64.6 146.7 37.4 56.3 40.2 40.4 CL2 0. 0.1067 0.3463 0.8942 1.000 3.48 0 CL1 1.997 0 CL5 2.722 130.1 0 P6 1.998 99.4 116.5 0 P7 2.780 125.8 60.4 123.5 0 11 3.182 137.2 29.9 123.3 30.6 0 12 1.584 109.7 92.1 107.4 32.0 62.2 0 18 1.590 107.1 31.0 108.7 90.2 60.4 122.2 0 31 3.096 94.6 38.5 150.1 65.1 47.3 92.2 41.6 0 33 2.108 108.1 50.5 81.2 109.7 79.3 139.0 27.9 69.4 0 34 1.956 33.9 132.8 110.7 95.5 118.3 75.8 127.8 95.6 139.9 0 47 2.592 104.4 27.6 121.0 82.0 54.0 113.5 12.4 29.2 40.3 119.0 0 48 1.858 115.8 113.6 36.5 89.4 101.5 71.1 126.7 148.6 105.6 105.3 135.4 CL3 0. 0.1929 0.6200 1.0619 1.000 3.15 0 CL4 2.761 0 P7 3.004 123.3 0 P8 2.752 60.7 136.5 0 1 1.713 124.6 89.8 125.2 0 3 1.453 119.4 25.1 111.6 108.3 0 4 3.216 153.7 83.0 100.2 49.6 83.2 0 8 2.716 139.3 90.1 112.5 22.6 100.7 27.5 0 9 1.557 29.9 102.6 90.6 108.5 110.9 157.8 130.3 0 10 3.240 29.4 139.8 31.5 128.9 122.6 128.3 129.6 59.2 0 21 1.977 157.6 62.4 132.9 34.7 75.3 32.9 27.7 132.0 157.0 0 23 1.589 86.7 122.3 26.1 113.4 98.5 76.1 94.4 116.7 57.6 108.8 0 25 1.182 66.4 101.2 116.3 64.3 124.2 113.7 86.3 44.3 89.0 91.5 136.5 40 32 2.372 100.9 59.7 76.8 134.5 34.8 90.9 117.1 110.6 91.5 100.1 67.4 41 34 2.881 72.9 141.3 82.1 56.6 164.6 87.5 66.4 74.7 72.8 90.3 91.1 CL4 0. 0.3276 0.7196 1.2068 1.000 2.39 0 CL3 2.761 0 P8 2.784 59.5 0 P9 1.982 126.7 128.1 0 P11 1.985 121.7 119.9 99.5 0 9 1.612 28.8 88.3 110.2 109.6 0 10 1.590 92.2 33.1 105.8 108.8 120.9 0 22 2.496 80.5 43.7 146.3 76.2 102.5 47.8 0 23 3.107 30.7 28.8 135.3 125.2 59.5 61.8 58.0 0 25 2.531 25.3 80.6 103.4 126.2 16.6 110.6 105.8 53.2 CL5 0. 0.2396 0.3446 1.1028 1.000 2.49 0 CL2 2.722 0 P7 2.766 60.9 0 P12 1.987 118.6 123.8 0 P14 1.996 128.2 123.1 100.7 0 11 1.585 91.4 30.7 107.7 108.3 0 12 3.198 29.7 31.3 124.6 134.8 61.7 0 18 1.587 31.1 90.7 110.6 106.1 121.4 60.3 0 31 1.951 81.2 82.6 151.9 52.3 90.4 82.8 75.3 0 33 2.135 49.7 109.3 83.7 109.1 137.8 78.2 27.1 97.4 0 36 2.876 120.4 59.7 97.4 83.1 30.1 91.0 147.8 87.6 167.4 0 40 1.952 125.5 159.4 35.9 70.5 135.3 149.5 100.3 116.9 76.3 111.8 0 45 2.081 102.0 48.7 125.1 77.9 32.2 76.6 122.6 62.7 149.5 27.7 132.3 0 47 1.274 70.5 116.7 113.9 63.0 138.4 94.6 43.3 50.9 51.9 136.7 82.7 0 49 1.809 173.9 113.1 64.3 54.0 82.6 144.3 154.6 98.1 136.3 53.5 60.2 31 24 3.195 105.1 165.9 60.3 65.3 162.8 134.6 75.6 96.8 56.7 134.4 28.4 P6 0. -0.0295 0.3616 0.8909 1.000 4.20 0 CL2 1.998 0 26 1.227 110.4 0 27 3.016 128.0 41.0 0 38 2.173 93.1 58.1 96.0 0 41 2.734 102.5 67.1 35.0 125.1 0 48 1.216 65.4 123.7 94.5 158.2 60.3 21 P13 3.601 166.2 63.4 56.5 73.1 86.8 128.4 27 P14 3.538 102.0 112.1 127.4 62.2 153.9 123.8 71.1 30 22 3.314 137.2 33.1 48.6 52.5 83.5 142.8 32.6 84.8 62 54 2.504 125.8 121.3 102.6 100.4 111.1 95.9 58.0 45.4 89.0 P7 0. 0.2437 0.4694 0.9530 1.000 2.86 0 CL2 2.780 0 CL3 3.004 117.0 0 CL5 2.766 58.8 104.3 0 3 1.797 124.6 20.1 124.4 0 7 1.619 117.3 119.9 124.6 103.0 0 11 1.621 88.5 88.1 30.0 106.3 116.7 0 12 1.664 30.3 108.5 88.8 106.0 105.3 118.1 0 16 3.189 154.8 85.7 107.3 80.5 50.4 81.1 155.5 0 18 3.206 29.7 118.0 29.7 134.9 121.8 59.6 60.0 131.2 0 19 2.729 139.4 102.5 121.5 90.1 24.1 102.2 128.9 26.6 133.3 0 21 2.726 77.0 40.0 84.8 51.5 150.6 87.8 73.6 125.0 83.9 141.5 0 31 3.173 62.3 139.5 37.6 158.3 88.7 52.0 88.0 93.7 40.0 93.9 120.3 0 36 2.810 120.7 80.8 62.1 91.9 92.4 33.1 150.9 48.7 91.1 72.4 101.9 0 45 2.092 99.9 109.0 48.3 121.0 84.8 32.1 128.4 60.2 71.5 74.0 119.5 0 48 3.327 33.9 86.2 78.1 90.8 132.4 102.0 27.9 171.2 56.3 154.6 47.6 40 32 2.733 132.0 48.6 152.4 28.7 76.3 128.4 103.5 70.6 157.0 69.1 75.5 P8 0. 0.1877 0.7858 1.0224 1.000 3.46 0 CL3 2.752 0 CL4 2.784 59.8 0 P10 1.958 126.2 123.4 0 P13 2.011 123.2 119.2 101.9 0 9 3.175 29.4 30.5 131.0 126.9 0 10 1.692 90.4 30.9 102.9 108.1 61.1 0 22 1.982 90.5 60.4 141.2 58.9 74.2 59.8 0 23 1.499 27.8 87.6 114.2 110.2 57.1 118.2 104.4 35 28 2.636 99.5 157.2 75.7 61.8 128.3 168.7 114.2 71.9 36 29 2.862 71.9 79.0 58.7 160.0 73.0 83.1 139.1 77.0 105.1 40 32 3.196 46.3 82.8 147.3 77.1 61.6 108.6 66.5 41.2 75.2 115.9 P9 0. 0.3454 0.7374 1.3706 1.000 2.07 0 CL4 1.982 0 35 1.208 94.0 25 P14 3.596 168.4 95.5 39 31 2.053 151.7 105.6 17.0 45 37 2.647 152.4 97.8 31.6 45.2 52 43 2.709 137.0 45.1 51.0 60.7 64.0 53 44 2.743 112.3 19.2 76.6 86.5 83.6 26.0 54 47 3.319 141.6 96.8 30.1 18.3 61.4 55.2 78.7 P10 0. 0.0890 0.8619 1.0379 1.000 4.04 0 P8 1.958 0 52 1.850 80.4 1 CL1 3.522 82.6 117.2 35 28 2.869 62.9 106.7 117.6 36 29 2.493 79.1 124.0 8.9 108.9 44 37 2.760 108.9 157.9 47.3 95.4 43.2 50 42 3.337 127.2 72.3 71.8 168.4 80.3 86.5 56 51 2.992 127.8 122.6 45.4 130.3 48.9 35.9 50.6 58 53 2.585 102.2 103.6 26.1 142.8 34.4 55.4 45.8 32.3 P11 0. 0.4636 0.7195 1.2084 1.000 1.69 0 CL4 1.985 0 22 2.795 60.2 0 28 1.660 128.6 162.0 0 35 3.293 46.1 85.6 92.2 0 39 3.251 135.0 94.5 87.3 178.7 0 50 3.215 111.9 73.3 111.2 156.3 24.4 32 24 3.267 170.3 126.6 47.4 136.1 43.0 67.2 38 30 2.469 97.1 66.3 95.9 72.9 105.9 106.8 92.3 P12 0. 0.1956 0.3591 1.2391 1.000 2.53 0 CL5 1.987 0 30 3.046 113.2 0 32 1.829 142.8 103.9 0 40 1.215 70.4 113.3 95.2 0 49 2.026 53.6 166.7 89.3 65.9 22 P13 3.694 108.4 96.8 65.5 38.0 89.8 28 3 3.016 152.3 90.4 20.1 114.5 102.0 81.4 31 24 2.803 81.7 90.9 97.9 22.6 88.5 32.5 113.4 P13 0. 0.2271 0.8368 0.8950 1.000 3.52 0 P8 2.011 0 22 1.962 59.8 0 24 2.009 131.4 129.9 0 52 2.764 59.5 85.0 145.1 6 P6 3.601 125.1 65.6 89.1 110.8 20 P12 3.694 91.6 88.7 48.6 149.4 93.4 33 26 3.243 105.5 46.9 106.5 99.3 19.8 98.0 34 27 3.174 89.7 55.5 137.5 59.2 52.4 136.8 40.8 35 28 2.447 71.7 123.7 66.4 94.5 154.1 64.6 161.9 153.4 49 40 2.838 106.7 94.6 37.6 164.3 83.0 15.3 91.7 132.5 72.6 61 54 3.109 164.6 106.3 50.6 129.7 43.0 80.8 62.8 86.8 115.9 65.6 P14 0. 0.3476 0.2664 1.1626 1.000 1.75 0 CL5 1.996 0 31 1.738 62.6 0 36 3.296 60.0 78.5 0 37 1.929 113.6 61.7 76.2 0 40 2.280 53.8 111.0 90.7 165.8 0 47 1.815 38.7 50.4 95.1 111.8 63.5 0 49 1.735 57.5 109.9 41.9 115.1 54.1 94.1 0 51 2.195 100.6 92.9 40.8 50.9 120.9 131.5 67.1 2 CL1 3.403 149.4 111.4 89.5 49.9 136.8 159.3 102.7 48.8 7 P6 3.538 146.2 148.9 122.2 98.5 92.9 136.9 100.1 91.4 52.0 12 P9 3.596 82.7 20.2 87.4 46.0 129.5 66.5 125.3 88.0 93.6 129.6 31 24 2.976 77.2 110.4 126.3 156.0 35.8 62.3 88.9 151.4 129.2 77.3 119.5 37 29 3.342 137.5 92.4 82.7 30.7 154.0 141.9 108.1 43.6 19.2 70.1 75.4 48 38 3.175 117.9 164.4 88.4 107.1 77.3 140.6 63.5 71.6 59.5 37.3 152.9 51 43 2.828 108.4 60.0 135.4 70.3 117.9 71.8 165.8 120.9 90.8 91.7 48.1 60 54 2.519 125.3 115.7 165.8 109.6 84.4 94.6 126.9 132.9 85.0 45.0 106.0 1 84. 0.1072 0.5656 1.1000 1.000 3.46 0 CL3 1.713 0 8 1.311 127.3 0 21 1.128 85.6 65.8 0 25 1.604 41.6 165.3 116.0 2 83. -0.1092 0.5606 0.8637 1.000 4.91 0 4 1.262 0 5 1.441 122.7 0 44 1.402 109.3 47.1 3 81. 0.2183 0.5748 0.9738 1.000 3.10 0 CL3 1.453 0 P7 1.797 134.8 40 32 1.442 110.0 114.6 4 76. -0.0217 0.5709 0.9166 1.000 4.40 0 CL3 3.216 0 2 1.262 172.5 0 8 1.492 57.3 121.6 0 21 1.890 34.6 150.8 44.6 0 41 2.021 86.6 95.8 37.1 57.9 5 75. -0.1774 0.5316 0.9181 1.000 5.13 0 2 1.441 0 17 1.272 113.4 0 43 2.020 93.1 68.9 0 44 1.136 64.7 95.1 32.5 6 73. 0.5506 0.5616 0.8550 1.000 1.57 0 13 1.392 0 14 1.465 121.4 0 42 1.595 131.8 97.9 7 70. 0.3193 0.4754 0.8808 1.000 2.59 0 P7 1.619 0 19 1.415 128.1 8 68. 0.0168 0.5568 1.0415 1.000 4.00 0 CL3 2.716 0 1 1.311 30.1 0 4 1.492 95.2 123.9 0 15 1.419 153.3 124.4 111.3 0 21 1.334 43.6 50.5 83.7 139.6 0 41 1.225 135.8 116.5 95.6 47.4 95.5 9 68. 0.2813 0.6308 1.1688 1.000 2.56 0 CL3 1.557 0 CL4 1.612 121.3 0 P8 3.175 60.1 61.2 0 25 1.089 49.3 138.3 94.8 10 67. 0.2775 0.8002 1.1444 1.000 2.84 0 CL3 3.240 0 CL4 1.590 58.4 0 P8 1.692 58.1 116.0 0 22 1.850 78.8 92.7 67.9 11 67. 0.2826 0.4292 1.0785 1.000 2.42 0 CL2 3.182 0 CL5 1.585 58.8 0 P7 1.621 60.8 119.3 0 36 1.701 167.8 122.1 115.5 0 45 1.123 112.3 99.0 97.7 55.8 12 64. 0.1441 0.4314 0.8633 1.000 3.45 0 CL2 1.584 0 CL5 3.198 58.3 0 P7 1.664 117.7 59.9 0 48 2.014 60.8 92.8 129.3 13 63. 0.5931 0.5883 0.9657 1.000 1.22 0 6 1.392 0 20 1.437 119.4 0 39 1.378 147.0 43.6 0 50 1.746 97.2 44.8 50.1 14 63. 0.4601 0.5163 0.8234 1.000 2.02 0 6 1.465 0 19 1.488 115.0 43 36 1.986 109.6 121.9 15 60. -0.0544 0.5241 1.0858 1.000 4.25 0 8 1.419 0 17 1.272 120.5 0 27 1.695 131.4 65.2 0 41 1.077 56.8 103.5 74.7 16 57. 0.4562 0.5408 1.0258 1.000 1.77 0 P7 3.189 0 19 1.434 58.5 0 20 1.361 172.8 118.5 0 46 1.178 93.0 143.3 92.3 0 50 1.702 126.4 94.6 46.4 121.9 17 54. -0.1413 0.5202 1.0244 1.000 4.78 0 5 1.272 0 15 1.272 129.7 0 27 1.639 121.1 69.9 0 41 1.850 103.8 34.5 59.9 0 43 1.961 73.9 100.6 165.0 118.8 0 44 1.780 39.5 109.5 155.5 105.0 37.8 18 54. 0.1614 0.2972 1.0061 1.000 2.97 0 CL2 1.590 0 CL5 1.587 118.0 0 P7 3.206 60.1 59.6 0 33 1.022 105.6 107.8 137.0 0 47 1.095 149.3 52.9 97.8 105.0 19 52. 0.4098 0.5144 0.9117 1.000 2.14 0 P7 2.729 0 7 1.415 27.8 0 14 1.488 143.8 116.1 0 16 1.434 94.8 122.0 121.3 20 52. 0.5422 0.5794 1.0482 1.000 1.35 0 13 1.437 0 16 1.361 123.1 0 39 1.047 65.2 151.1 0 46 1.835 154.0 39.9 140.3 0 50 1.246 80.9 81.4 72.5 108.9 21 52. 0.0952 0.5328 1.0164 1.000 3.60 0 CL3 1.977 0 P7 2.726 77.6 0 1 1.128 59.8 121.6 0 4 1.890 112.5 125.6 107.5 0 8 1.334 108.7 173.7 63.7 51.7 0 41 1.895 145.1 134.3 87.1 64.5 40.0 22 49. 0.3229 0.7835 1.0215 1.000 2.77 0 CL4 2.496 0 P8 1.982 75.9 0 P11 2.795 43.6 119.5 0 P13 1.962 137.0 61.3 175.6 0 10 1.850 39.5 52.3 74.7 103.9 23 49. 0.1525 0.7003 0.9914 1.000 3.57 0 CL3 1.589 0 CL4 3.107 62.6 0 P8 1.499 126.0 63.6 24 47. 0.1884 0.8121 0.7280 1.000 3.93 0 P13 2.009 49 40 1.746 97.9 25 46. 0.2135 0.5995 1.1581 1.000 2.88 0 CL3 1.182 0 CL4 2.531 88.3 0 1 1.604 74.2 149.0 0 9 1.089 86.4 25.1 160.6 26 45. -0.0407 0.3398 0.9812 1.000 4.09 0 P6 1.227 0 38 1.847 87.5 27 45. -0.1039 0.4296 1.0754 1.000 4.39 0 P6 3.016 0 15 1.695 98.6 0 17 1.639 101.4 44.8 0 30 1.809 92.2 105.9 148.9 0 41 1.752 63.6 36.4 66.0 96.5 28 43. 0.5615 0.7105 1.3187 1.000 1.02 0 P11 1.660 29 43. 0.0783 0.2472 0.6746 1.000 3.82 0 CL1 1.128 0 34 1.596 46.3 0 53 1.505 76.4 119.5 46 37 1.949 113.7 124.5 91.2 30 41. -0.0214 0.3682 1.1833 1.000 3.73 0 P12 3.046 0 27 1.809 127.9 31 41. 0.3126 0.2869 1.0178 1.000 2.17 0 CL2 3.096 0 CL5 1.951 60.3 0 P7 3.173 52.6 59.8 0 P14 1.738 120.7 65.2 114.5 0 37 1.889 167.6 117.6 115.1 64.1 0 47 1.514 56.6 40.7 90.4 67.4 131.1 12 P9 2.053 94.4 151.8 95.8 142.9 84.2 136.4 32 40. 0.2386 0.3692 1.3937 1.000 2.09 0 P12 1.829 28 3 1.442 134.1 33 39. 0.1093 0.2775 1.0396 1.000 3.16 0 CL2 2.108 0 CL5 2.135 79.8 0 18 1.022 46.6 45.0 0 47 1.680 85.6 36.6 39.0 34 39. 0.1157 0.3304 0.7407 1.000 3.64 0 CL1 1.154 0 CL2 1.956 75.0 0 29 1.596 44.9 119.7 35 38. 0.3457 0.8111 1.3630 1.000 2.18 0 P9 1.208 0 P11 3.293 66.8 53 44 1.650 146.9 142.4 36 37. 0.3906 0.4642 1.1607 1.000 1.80 0 CL5 2.876 0 P7 2.810 58.2 0 P14 3.296 36.9 86.6 0 11 1.701 27.8 31.4 61.9 0 45 1.416 43.1 46.0 47.6 41.0 0 46 1.686 149.5 97.3 135.3 128.3 107.3 29 14 1.986 118.9 159.6 101.1 139.5 147.8 90.4 37 37. 0.4455 0.2742 1.0876 1.000 1.37 0 P14 1.929 0 31 1.889 54.2 0 51 1.787 72.3 102.5 37 29 1.949 119.0 172.6 76.4 38 37. -0.0470 0.2337 0.9279 1.000 4.06 0 P6 2.173 0 26 1.847 34.4 55 50 1.824 156.2 137.1 39 37. 0.5833 0.6328 1.0564 1.000 1.20 0 P11 3.251 0 13 1.378 154.7 0 20 1.047 91.5 71.2 0 50 1.365 76.3 79.1 60.5 40 36. 0.2253 0.2899 1.2373 1.000 2.29 0 CL5 1.952 0 P12 1.215 73.7 0 P14 2.280 55.6 119.5 0 49 1.890 56.2 78.1 48.1 31 24 1.746 119.5 141.8 94.4 139.8 41 36. -0.0169 0.4881 1.0396 1.000 4.08 0 P6 2.734 0 4 2.021 91.3 0 8 1.225 130.7 47.3 0 15 1.077 145.7 97.1 75.8 0 17 1.850 106.3 85.5 96.9 42.0 0 21 1.895 94.4 57.6 44.5 118.1 138.2 0 27 1.752 81.3 133.8 144.6 68.9 54.0 167.6 42 36. 0.5947 0.5229 0.7630 1.000 1.43 0 6 1.595 43 36. -0.1735 0.6368 1.0051 1.000 5.12 0 5 2.020 0 17 1.961 37.2 0 44 1.225 29.9 63.0 44 36. -0.1652 0.6003 0.9220 1.000 5.16 0 2 1.402 0 5 1.136 68.3 0 17 1.780 90.2 45.4 0 43 1.225 151.2 117.6 79.1 42 35 1.650 91.8 152.1 159.2 89.3 45 35. 0.3535 0.4069 1.0724 1.000 2.04 0 CL5 2.081 0 P7 2.092 83.0 0 11 1.123 48.8 50.1 0 36 1.416 109.1 104.8 83.3 46 35. 0.4701 0.5230 1.1219 1.000 1.53 0 16 1.178 0 20 1.835 47.8 0 36 1.686 120.1 167.4 47 35. 0.2282 0.2724 1.0624 1.000 2.51 0 CL2 2.592 0 CL5 1.274 81.9 0 P14 1.815 149.3 78.3 0 18 1.095 18.2 83.8 161.3 0 31 1.514 94.2 88.4 62.2 112.4 0 33 1.680 54.2 91.5 148.7 36.0 148.0 48 35. 0.0115 0.4243 0.8796 1.000 4.09 0 CL2 1.858 0 P6 1.216 78.0 0 P7 3.327 56.6 130.9 0 12 2.014 48.1 125.8 22.7 49 34. 0.3333 0.3531 1.2368 1.000 1.83 0 CL5 1.809 0 P12 2.026 62.1 0 P14 1.735 68.5 109.0 0 40 1.890 63.6 35.9 77.8 50 34. 0.4911 0.6326 0.9866 1.000 1.77 0 P11 3.215 0 13 1.746 129.8 0 16 1.702 91.3 91.1 0 20 1.246 89.7 54.4 52.2 0 39 1.365 79.3 50.8 98.5 47.0 47 38 1.824 80.6 119.4 146.1 158.6 112.0 51 33. 0.4703 0.3500 1.1969 1.000 1.18 0 P14 2.195 0 37 1.787 56.8 59 53 1.601 129.9 94.3 52 33. 0.1911 0.9334 1.0613 1.000 3.58 0 P10 1.850 0 P13 2.764 81.2 53 33. 0.0827 0.1692 0.7409 1.000 3.60 0 CL1 1.655 0 29 1.505 41.5 57 51 1.601 103.7 96.3 Atom Code x y z Height Symmetry transformation CL1 1 0.0874 0.7309 1.2639 3.54 0.0000+X 1.0000-Y 0.5000+Z CL1 2 0.5874 0.2309 1.2639 0.33 0.5000+X 0.5000-Y 0.5000+Z CL3 3 0.1929 0.3800 1.5619 2.09 0.0000+X 1.0000-Y 0.5000+Z CL3 4 0.1929 0.3800 0.5619 3.59 0.0000+X 1.0000-Y -0.5000+Z CL5 5 0.2396 0.6554 0.6028 3.65 0.0000+X 1.0000-Y -0.5000+Z P6 6 0.4705 0.8616 0.8909 2.32 0.5000+X 0.5000+Y 0.0000+Z P6 7 0.4705 0.1384 1.3909 0.61 0.5000+X 0.5000-Y 0.5000+Z P7 8 0.2437 0.5306 1.4530 2.19 0.0000+X 1.0000-Y 0.5000+Z P8 9 0.1877 0.2142 0.5224 3.45 0.0000+X 1.0000-Y -0.5000+Z P8 10 0.1877 0.2142 1.5224 1.95 0.0000+X 1.0000-Y 0.5000+Z P8 11 0.6877 0.7142 1.5224 0.08 0.5000+X 1.5000-Y 0.5000+Z P9 12 0.3454 0.2626 0.8706 2.19 0.0000+X 1.0000-Y -0.5000+Z P9 13 -0.1546 0.7626 0.8706 5.40 -0.5000+X 1.5000-Y -0.5000+Z P10 14 0.5890 0.3619 1.0379 0.84 0.5000+X -0.5000+Y 0.0000+Z P10 15 0.0890 0.1381 0.5379 3.83 0.0000+X 1.0000-Y -0.5000+Z P10 16 0.5890 0.6381 1.5379 0.45 0.5000+X 1.5000-Y 0.5000+Z P10 17 0.5890 0.6381 0.5379 1.95 0.5000+X 1.5000-Y -0.5000+Z P11 18 -0.0364 0.2195 1.2084 3.57 -0.5000+X -0.5000+Y 0.0000+Z P11 19 -0.0364 0.7805 0.7084 5.06 -0.5000+X 1.5000-Y -0.5000+Z P12 20 0.1956 0.6409 0.7391 3.65 0.0000+X 1.0000-Y -0.5000+Z P13 21 -0.2729 0.3368 0.8950 5.39 -0.5000+X -0.5000+Y 0.0000+Z P13 22 0.2271 0.1632 1.3950 1.87 0.0000+X 1.0000-Y 0.5000+Z P13 23 0.7271 0.6632 1.3950 0.00 0.5000+X 1.5000-Y 0.5000+Z P14 24 -0.1524 0.7664 1.1626 4.95 -0.5000+X 0.5000+Y 0.0000+Z P14 25 0.3476 0.7336 1.6626 1.62 0.0000+X 1.0000-Y 0.5000+Z P14 26 0.3476 0.7336 0.6626 3.12 0.0000+X 1.0000-Y -0.5000+Z P14 27 -0.1524 0.2336 0.6626 4.99 -0.5000+X 0.5000-Y -0.5000+Z 3 28 0.2183 0.4252 1.4738 2.15 0.0000+X 1.0000-Y 0.5000+Z 14 29 0.4601 0.4837 1.3234 1.22 0.0000+X 1.0000-Y 0.5000+Z 22 30 -0.1771 0.2835 1.0215 4.65 -0.5000+X -0.5000+Y 0.0000+Z 24 31 0.1884 0.1879 1.2280 2.35 0.0000+X 1.0000-Y 0.5000+Z 24 32 0.6884 0.6879 1.2280 0.48 0.5000+X 1.5000-Y 0.5000+Z 26 33 0.4593 0.8398 0.9812 2.21 0.5000+X 0.5000+Y 0.0000+Z 27 34 0.3961 0.9296 1.0754 2.51 0.5000+X 0.5000+Y 0.0000+Z 28 35 0.0615 0.7895 0.8187 4.41 -0.5000+X 1.5000-Y -0.5000+Z 29 36 0.0783 0.7528 1.1746 3.74 0.0000+X 1.0000-Y 0.5000+Z 29 37 0.5783 0.2528 1.1746 0.54 0.5000+X 0.5000-Y 0.5000+Z 30 38 0.4786 0.8682 1.1833 1.85 0.5000+X 0.5000+Y 0.0000+Z 31 39 0.3126 0.7131 1.5178 1.99 0.0000+X 1.0000-Y 0.5000+Z 32 40 0.2386 0.6308 0.8937 3.19 0.0000+X 1.0000-Y -0.5000+Z 34 41 0.1157 0.6696 1.2407 3.35 0.0000+X 1.0000-Y 0.5000+Z 35 42 -0.1543 0.6889 0.8630 5.31 -0.5000+X 1.5000-Y -0.5000+Z 36 43 0.3906 0.5358 0.6607 2.64 0.0000+X 1.0000-Y -0.5000+Z 37 44 -0.0545 0.7742 1.0876 4.58 -0.5000+X 0.5000+Y 0.0000+Z 37 45 0.4455 0.7258 1.5876 1.22 0.0000+X 1.0000-Y 0.5000+Z 37 46 -0.0545 0.2258 0.5876 4.60 -0.5000+X 0.5000-Y -0.5000+Z 38 47 0.4530 0.7337 0.9279 2.19 0.5000+X 0.5000+Y 0.0000+Z 38 48 0.4530 0.2663 1.4279 0.82 0.5000+X 0.5000-Y 0.5000+Z 40 49 0.2253 0.7101 0.7373 3.60 0.0000+X 1.0000-Y -0.5000+Z 42 50 0.0947 0.9771 1.2630 3.83 -0.5000+X 1.5000-Y 0.5000+Z 43 51 0.3265 0.1368 1.0051 1.92 0.5000+X -0.5000+Y 0.0000+Z 43 52 0.3265 0.8632 1.5051 2.14 0.5000+X 1.5000-Y 0.5000+Z 44 53 0.3348 0.8997 1.4220 2.27 0.5000+X 1.5000-Y 0.5000+Z 47 54 0.2282 0.7276 1.5624 2.37 0.0000+X 1.0000-Y 0.5000+Z 50 55 -0.0089 0.1326 0.9866 3.64 -0.5000+X -0.5000+Y 0.0000+Z 51 56 -0.0297 0.8500 1.1969 4.39 -0.5000+X 0.5000+Y 0.0000+Z 51 57 -0.0297 0.1500 0.6969 4.21 -0.5000+X 0.5000-Y -0.5000+Z 53 58 0.0827 0.8308 1.2409 3.73 0.0000+X 1.0000-Y 0.5000+Z 53 59 0.5827 0.3308 1.2409 0.52 0.5000+X 0.5000-Y 0.5000+Z 54 60 0.3308 0.1198 1.2165 1.56 0.0000+X 0.0000+Y 1.0000+Z 54 61 0.3308 0.8802 0.7165 3.32 0.0000+X 1.0000-Y 0.5000+Z 54 62 -0.1692 0.3802 0.7165 5.19 -0.5000+X 0.5000-Y 0.5000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 54 33. 0.3308 0.1198 0.2165 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0399 finished at 23:09:13 Total CPU time: 7.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++