+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0008 started at 16:47:43 on 10 Jan 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0008 in Abm2 CELL 0.71073 32.1378 8.5084 11.6735 90.000 110.275 90.000 ZERR 4.00 0.0021 0.0006 0.0005 0.000 0.004 0.000 LATT -5 SYMM -X, -Y, Z SYMM X, 0.5-Y, Z SYMM -X, 0.5+Y, Z SFAC C H N O P CL UNIT 56 116 36 28 24 8 V = 2994.24 At vol = 19.7 F(000) = 1424.0 mu = 0.59 mm-1 Max single Patterson vector = 21.5 cell wt = 2768.73 rho = 1.535 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 -3.00 -1.00 0.00 123.35 19.40 Observed but should be systematically absent 3.00 -1.00 0.00 116.04 10.36 Observed but should be systematically absent 3.00 1.00 0.00 79.71 12.11 Observed but should be systematically absent -3.00 1.00 0.00 85.32 18.90 Observed but should be systematically absent -3.00 1.00 0.00 87.01 8.84 Observed but should be systematically absent 3.00 1.00 0.00 100.19 21.60 Observed but should be systematically absent -3.00 -1.00 0.00 116.71 11.62 Observed but should be systematically absent -3.00 -1.00 0.00 119.78 15.73 Observed but should be systematically absent 3.00 -1.00 0.00 115.15 16.53 Observed but should be systematically absent 5.00 1.00 0.00 2408.72 168.00 Observed but should be systematically absent -5.00 -1.00 0.00 2289.21 195.11 Observed but should be systematically absent 5.00 1.00 0.00 2792.31 196.26 Observed but should be systematically absent 5.00 1.00 0.00 2402.37 164.41 Observed but should be systematically absent 5.00 1.00 0.00 2402.42 193.52 Observed but should be systematically absent -5.00 1.00 0.00 2384.89 166.87 Observed but should be systematically absent -5.00 -1.00 0.00 2363.14 167.61 Observed but should be systematically absent 5.00 -1.00 0.00 2420.45 176.79 Observed but should be systematically absent -5.00 -1.00 0.00 2545.72 167.94 Observed but should be systematically absent -5.00 1.00 0.00 2590.47 178.99 Observed but should be systematically absent 5.00 -1.00 0.00 2435.67 157.31 Observed but should be systematically absent -7.00 1.00 0.00 6965.90 461.58 Observed but should be systematically absent -7.00 -1.00 0.00 5974.75 414.51 Observed but should be systematically absent 7.00 1.00 0.00 6998.42 498.44 Observed but should be systematically absent -7.00 -1.00 0.00 6975.91 497.77 Observed but should be systematically absent -7.00 1.00 0.00 6952.70 461.52 Observed but should be systematically absent 7.00 -1.00 0.00 7133.49 493.64 Observed but should be systematically absent -7.00 -1.00 0.00 6955.52 429.61 Observed but should be systematically absent 7.00 1.00 0.00 6867.00 465.29 Observed but should be systematically absent 7.00 -1.00 0.00 6923.21 436.84 Observed but should be systematically absent 7.00 1.00 0.00 6996.61 429.89 Observed but should be systematically absent 7.00 1.00 0.00 6814.38 511.62 Observed but should be systematically absent 7.00 -1.00 0.00 6844.50 445.88 Observed but should be systematically absent -7.00 -1.00 0.00 7105.79 499.85 Observed but should be systematically absent -9.00 -1.00 0.00 1048.38 89.90 Observed but should be systematically absent -9.00 -1.00 0.00 1092.40 76.14 Observed but should be systematically absent 9.00 1.00 0.00 930.47 86.89 Observed but should be systematically absent -9.00 -1.00 0.00 835.06 76.28 Observed but should be systematically absent 9.00 1.00 0.00 1107.64 71.24 Observed but should be systematically absent -9.00 1.00 0.00 1088.12 67.89 Observed but should be systematically absent 9.00 -1.00 0.00 985.24 71.91 Observed but should be systematically absent -9.00 1.00 0.00 1052.00 67.67 Observed but should be systematically absent 9.00 1.00 0.00 1024.54 75.36 Observed but should be systematically absent 9.00 -1.00 0.00 987.88 62.79 Observed but should be systematically absent -9.00 -1.00 0.00 843.34 97.34 Observed but should be systematically absent 9.00 1.00 0.00 1027.75 71.73 Observed but should be systematically absent 9.00 -1.00 0.00 934.88 80.37 Observed but should be systematically absent -11.00 1.00 0.00 460.49 38.18 Observed but should be systematically absent 11.00 1.00 0.00 384.25 39.60 Observed but should be systematically absent 11.00 -1.00 0.00 425.49 45.41 Observed but should be systematically absent -11.00 -1.00 0.00 429.87 77.79 Observed but should be systematically absent ** Etc. ** 16182 Reflections read, of which 8035 rejected Maximum h, k, l and 2-Theta = 41. 11. 15. 81.66 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 1 1 406.93 3.67 314.08 3 1 1 547.32 2.30 640.72 5 1 1 501.33 7.78 63.76 9 1 1 423.00 6.81 34.57 11 1 1 289.44 5.22 34.95 15 1 1 221.99 3.77 30.06 21 1 1 180.29 3.68 33.11 1 3 1 831.83 5.71 320.57 3 3 1 455.76 6.60 100.98 5 3 1 204.26 5.66 29.70 7 3 1 201.76 4.16 33.51 9 3 1 554.02 9.46 102.79 11 3 1 543.72 5.76 118.98 15 3 1 651.56 4.48 147.60 19 3 1 220.53 4.91 53.45 23 3 1 85.43 4.49 24.88 1 5 1 624.50 11.57 137.75 15 5 1 220.34 7.03 66.63 7 7 1 168.66 8.41 43.97 2 0 2 597.64 10.57 396.63 6 0 2 568.28 10.14 594.72 10 0 2 456.20 6.32 88.51 16 0 2 213.01 4.50 56.51 20 0 2 179.90 2.98 65.50 24 0 2 551.64 12.21 148.29 2 2 2 543.87 3.94 173.42 4 2 2 305.66 4.87 68.00 6 2 2 79.41 2.28 16.39 8 2 2 256.06 5.36 27.66 10 2 2 371.51 1.86 200.57 12 2 2 172.45 3.74 23.53 20 2 2 113.65 3.96 29.51 6 4 2 187.94 4.94 26.24 18 4 2 137.55 3.24 43.87 4 6 2 136.69 4.70 57.18 6 6 2 206.41 4.40 89.76 8 6 2 306.34 7.12 74.08 10 6 2 281.66 4.63 111.26 12 6 2 159.62 5.01 38.31 14 6 2 177.04 5.84 39.61 1 1 3 321.21 4.01 43.57 3 1 3 228.11 4.40 23.29 5 1 3 536.02 8.52 72.15 7 1 3 217.80 3.99 45.87 11 1 3 460.21 7.61 58.01 15 1 3 526.27 6.88 126.40 3 3 3 218.20 2.55 43.65 7 3 3 584.68 8.92 125.72 11 3 3 442.19 6.31 136.95 15 3 3 304.76 5.34 52.09 ** Etc. ** 1189 Unique reflections, of which 791 observed R(int) = 0.4958 R(sigma) = 0.2230 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) 2. 6. 18. 23. 28. 35. 22. 37. 42. 57. 76. 102. 131. N(measured) 4. 7. 19. 25. 28. 35. 22. 39. 44. 58. 89. 126. 196. N(theory) 11. 13. 36. 49. 54. 70. 46. 69. 85. 115. 175. 249. 389. 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 = 8224 / 5945 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 290 229 180 139 109 73 58 47 38 30 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.822 0.748 0.579 0.651 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0008 in Abm2 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 125 mtpr 40 mnqr 10 TREF np 256. nE 191 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -31 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 99 Reflections and 1168. unique TPR for phase annealing 99 Phases refined using 1172. unique TPR 99 Reflections and 1172. unique TPR for R(alpha) 0.0 seconds CPU time 108 Unique negative quartets found, 108 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2171 / 8175 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 0 1.960 0.00 8 4 0 1.576 0.78 18 6 0 1.951 0.89 4 4 0 1.687 0.54 4 6 0 1.637 14 2 0 1.326 0.88 14 6 0 1.474 0.78 6 4 0 1.383 10 4 0 1.272 8 6 0 1.224 24 0 0 1.353 0.62 22 4 0 1.219 20 0 0 1.227 0.94 Expected value of Sigma-1 = 0.868 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 2 2.395 random phase 0 2 4 1.903 random phase 0 2 0 1.960 180 sigma-1 = 0.000 18 6 0 1.951 0 sigma-1 = 0.886 2 0 6 1.583 random phase 7 3 3 1.458 random phase 14 2 0 1.326 0 sigma-1 = 0.880 9 3 1 1.308 random phase 1 3 1 1.291 random phase 6 4 0 1.383 0 or 180 at random 11 1 3 1.303 random phase 6 2 6 1.355 random phase 13 3 5 1.299 random phase 20 0 0 1.227 0 sigma-1 = 0.945 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 100 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2969 / 32114 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0008 in Abm2 Phase annealing cycle: 1 Beta = 0.18979 Ralpha 0.118 0.139 0.127 0.106 0.122 0.143 0.123 0.122 0.133 0.102 0.145 0.145 0.093 0.138 0.133 0.126 0.131 0.112 0.134 0.130 Nqual 0.470 0.447 0.364-0.382 0.212-0.042 0.353 0.119 0.446-0.222 0.468-0.062-0.171 0.178 0.396 0.416 0.336 0.232 0.593 0.321 Mabs 1.431 1.506 1.496 1.167 1.434 0.963 1.442 1.443 1.466 0.983 1.499 1.113 1.085 1.088 1.487 1.490 1.479 1.385 1.487 1.169 Phase annealing cycle: 2 Beta = 0.21087 Ralpha 0.099 0.095 0.103 0.097 0.082 0.170 0.094 0.103 0.096 0.101 0.107 0.091 0.123 0.169 0.110 0.110 0.113 0.091 0.103 0.103 Nqual 0.095-0.189 0.082-0.632-0.263-0.230 0.037-0.108-0.096-0.551-0.103 0.089-0.471-0.275-0.115-0.043 0.091-0.167 0.014-0.263 Mabs 1.246 1.269 1.239 1.048 1.285 0.886 1.280 1.274 1.276 0.937 1.191 1.156 0.962 0.970 1.244 1.237 1.288 1.267 1.274 1.038 Phase annealing cycle: 3 Beta = 0.23430 Ralpha 0.096 0.094 0.102 0.102 0.081 0.186 0.096 0.088 0.080 0.108 0.094 0.091 0.111 0.153 0.099 0.096 0.105 0.082 0.087 0.098 Nqual 0.146-0.203 0.137-0.665-0.331-0.497-0.199-0.200-0.136-0.602-0.188 0.040-0.546-0.337 0.009-0.129-0.010-0.216 0.034-0.082 Mabs 1.304 1.302 1.309 1.071 1.245 0.894 1.310 1.302 1.268 0.972 1.266 1.277 1.090 0.981 1.315 1.311 1.338 1.282 1.303 1.065 Phase annealing cycle: 4 Beta = 0.26034 Ralpha 0.092 0.092 0.100 0.088 0.094 0.105 0.090 0.087 0.085 0.106 0.088 0.082 0.095 0.124 0.085 0.084 0.096 0.078 0.080 0.097 Nqual 0.047-0.281-0.040-0.601-0.141-0.347-0.170-0.123-0.290-0.656-0.234-0.127-0.508-0.459-0.138-0.352-0.029-0.238-0.065-0.205 Mabs 1.304 1.278 1.301 1.094 1.296 0.991 1.295 1.285 1.295 0.919 1.229 1.275 1.038 0.952 1.273 1.256 1.278 1.273 1.281 0.975 Phase annealing cycle: 5 Beta = 0.28926 Ralpha 0.100 0.088 0.110 0.094 0.091 0.105 0.100 0.091 0.088 0.107 0.093 0.095 0.109 0.113 0.092 0.094 0.104 0.082 0.090 0.112 Nqual 0.014-0.261-0.103-0.583-0.274-0.110-0.206-0.059-0.222-0.650-0.186-0.028-0.576-0.558-0.081-0.265-0.004-0.215-0.162-0.192 Mabs 1.299 1.267 1.316 1.075 1.299 1.118 1.323 1.312 1.312 1.031 1.274 1.323 1.128 0.980 1.293 1.306 1.343 1.293 1.317 1.044 Phase annealing cycle: 6 Beta = 0.32141 Ralpha 0.096 0.096 0.104 0.102 0.087 0.094 0.094 0.083 0.089 0.082 0.098 0.095 0.103 0.126 0.095 0.081 0.104 0.086 0.093 0.111 Nqual 0.028-0.191-0.089-0.661-0.257 0.292-0.128-0.147-0.280-0.686-0.260 0.007-0.655-0.658-0.096-0.272-0.054-0.193-0.126-0.119 Mabs 1.306 1.293 1.292 1.064 1.255 1.292 1.311 1.291 1.318 1.063 1.259 1.315 1.119 0.975 1.300 1.275 1.311 1.272 1.317 1.037 Phase annealing cycle: 7 Beta = 0.35712 Ralpha 0.097 0.099 0.103 0.109 0.080 0.086 0.082 0.081 0.094 0.096 0.089 0.094 0.089 0.111 0.097 0.090 0.101 0.086 0.085 0.104 Nqual -0.011-0.200-0.088-0.649-0.336-0.090-0.228-0.135-0.274-0.741-0.120-0.231-0.652-0.657-0.084-0.331-0.076-0.244-0.154-0.044 Mabs 1.288 1.261 1.336 1.082 1.292 1.288 1.289 1.283 1.287 1.105 1.301 1.285 1.107 1.013 1.306 1.272 1.299 1.279 1.283 1.042 Phase annealing cycle: 8 Beta = 0.39680 Ralpha 0.098 0.094 0.099 0.104 0.090 0.088 0.091 0.080 0.093 0.110 0.088 0.091 0.097 0.111 0.100 0.087 0.092 0.086 0.083 0.096 Nqual 0.060-0.276-0.139-0.606-0.349-0.278-0.251-0.161-0.255-0.667-0.117-0.152-0.646-0.660-0.060-0.298-0.095-0.207-0.193-0.246 Mabs 1.313 1.268 1.316 1.089 1.272 1.324 1.282 1.287 1.287 1.127 1.284 1.298 1.101 1.067 1.330 1.286 1.289 1.309 1.288 1.048 Phase annealing cycle: 9 Beta = 0.44088 Ralpha 0.103 0.096 0.095 0.105 0.094 0.098 0.093 0.083 0.092 0.101 0.091 0.098 0.106 0.102 0.087 0.098 0.100 0.088 0.088 0.113 Nqual 0.072-0.133-0.141-0.611-0.279-0.215-0.228-0.287-0.293-0.605-0.110-0.184-0.682-0.732-0.020-0.308 0.013-0.224-0.142-0.273 Mabs 1.310 1.298 1.280 1.118 1.297 1.339 1.312 1.290 1.292 1.108 1.303 1.327 1.106 1.074 1.306 1.285 1.311 1.320 1.294 1.053 Phase annealing cycle: 10 Beta = 0.48987 Ralpha 0.094 0.097 0.093 0.103 0.089 0.100 0.087 0.088 0.086 0.095 0.084 0.090 0.097 0.102 0.098 0.087 0.098 0.090 0.093 0.109 Nqual -0.029-0.189-0.158-0.628-0.267-0.214-0.233-0.173-0.315-0.656-0.144-0.197-0.599-0.688-0.046-0.229-0.082-0.158-0.105-0.280 Mabs 1.289 1.270 1.298 1.084 1.284 1.324 1.292 1.282 1.278 1.093 1.297 1.313 1.084 1.114 1.322 1.275 1.323 1.314 1.306 1.055 Phase refinement cycle: 1 Ralpha 0.086 0.093 0.101 0.112 0.093 0.102 0.081 0.090 0.100 0.115 0.093 0.096 0.096 0.108 0.095 0.087 0.105 0.094 0.090 0.108 Nqual 0.042-0.264-0.079-0.612-0.237-0.248-0.238-0.239-0.282-0.676-0.142-0.189-0.659-0.649-0.108-0.248-0.057-0.137-0.184-0.318 Mabs 1.270 1.293 1.337 1.114 1.312 1.331 1.298 1.304 1.340 1.118 1.311 1.313 1.116 1.120 1.309 1.289 1.315 1.334 1.291 1.066 Phase refinement cycle: 2 Ralpha 0.093 0.092 0.092 0.106 0.092 0.102 0.091 0.098 0.089 0.108 0.097 0.099 0.097 0.114 0.094 0.089 0.110 0.091 0.090 0.112 Nqual -0.015-0.247-0.119-0.587-0.360-0.204-0.231-0.318-0.241-0.657-0.090-0.145-0.633-0.625-0.020-0.283 0.007-0.050-0.191-0.225 Mabs 1.306 1.300 1.324 1.107 1.298 1.322 1.340 1.312 1.308 1.128 1.330 1.334 1.117 1.139 1.307 1.303 1.332 1.327 1.306 1.073 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.096 0.051 1.000 1.282 0.737 -+++- ++--- +-+ 810089. 0.094 -0.243 1.000 1.299 0.351 -+++- ++--- +-+ 1953293. 0.095 -0.075 0.955 1.327 0.551 -+++- ++--- --+ 1377857. 0.117 -0.484 -0.210 1.122 0.187 +-+-- ++++- +++ 597829. 0.093 -0.259 1.000 1.298 0.334 -+++- ++--- +-+ 891993. 0.098 -0.216 1.000 1.319 0.382 -+++- ++--- +-+ 265661. 0.093 -0.232 1.000 1.314 0.361 -+++- ++--- +-+ 1328305. 0.088 -0.282 1.000 1.296 0.307 -+++- ++--- +-+ 350069. 0.099 -0.280 1.000 1.334 0.320 -+++- ++--- +-+ 1750345. 0.111 -0.640 0.868 1.118 0.123 --+-- +++++ +++ 363117. 0.095 -0.185 1.000 1.321 0.414 -+++- ++--- +-+ 1815585. 0.100 -0.118 1.000 1.339 0.499 -+++- ++--- +-+ 689317. 0.106 -0.611 0.884 1.117 0.125 --++- ++++- +++ 1349433. 0.111 -0.641 0.884 1.112 0.122* --++- ++++- +++ 455709. 0.085 -0.060 1.000 1.291 0.562 -+++- ++--- +-+ 181393. 0.090 -0.273 1.000 1.300 0.318 -+++- ++--- +-+ 906965. 0.102 -0.044 1.000 1.326 0.601 -+++- ++--- +-+ 340521. 0.090 -0.136 1.000 1.312 0.467 -+++- ++--- +-+ 1702605. 0.095 -0.114 1.000 1.310 0.499 -+++- ++--- +-+ 124417. 0.100 -0.322 0.752 1.058 0.283 -+--+ ++-+- -++ 622085. 0.122 -0.251 0.752 1.071 0.372 -+--+ ++-+- --+ 1013273. 0.144 -0.260 0.580 1.040 0.384 --++- +++++ -+- 872061. 0.115 -0.609 0.884 1.106 0.135 --++- +++++ +++ 166001. 0.135 -0.529 -0.210 1.144 0.184 +-+-- ++++- +++ 830005. 0.124 -0.552 -0.392 1.135 0.163 +-+-- -+++- +++ 2052873. 0.127 -0.328 0.721 0.980 0.305 --++- +-+++ -++ 1875757. 0.124 -0.393 0.393 1.003 0.252 ---++ +++-+ -+- 990177. 0.108 -0.461 0.377 0.989 0.191 ----+ +++-+ -+- 756581. 0.094 -0.042 1.000 1.297 0.595 -+++- ++--- +-+ 1685753. 0.096 -0.073 1.000 1.334 0.555 -+++- ++--- +-+ 40157. 0.126 -0.621 0.868 1.107 0.142 --+-- +++++ +++ 200785. 0.133 -0.462 -0.392 1.141 0.216 +-+-- -+++- +++ 93977. 0.092 -0.135 1.000 1.295 0.470 -+++- ++--- +-+ 170201. 0.099 -0.040 1.000 1.301 0.603 -+++- ++--- +-+ 1518025. 0.086 -0.189 1.000 1.301 0.400 -+++- ++--- +-+ 851005. 0.104 -0.047 1.000 1.337 0.598 -+++- ++--- +-+ 1131949. 0.098 0.014 1.000 1.300 0.683 -+++- ++--- +-+ 60721. 0.091 -0.155 1.000 1.316 0.444 -+++- ++--- +-+ 1466601. 0.096 -0.169 1.000 1.333 0.434 -+++- ++--- +-+ 1465441. 0.090 -0.136 1.000 1.307 0.467 -+++- ++--- +-+ 1219837. 0.093 -0.142 1.000 1.298 0.463 -+++- ++--- +-+ 1261365. 0.087 -0.206 1.000 1.286 0.383 -+++- ++--- +-+ 80681. 0.092 -0.014 1.000 1.308 0.633 -+++- ++--- +-+ 727901. 0.091 -0.050 1.000 1.321 0.581 -+++- ++--- +-+ 1217017. 0.092 -0.159 1.000 1.291 0.441 -+++- ++--- +-+ 384225. 0.089 -0.162 1.000 1.298 0.434 -+++- ++--- +-+ 854997. 0.095 -0.247 1.000 1.315 0.348 -+++- ++--- +-+ 15369. 0.094 -0.242 1.000 1.311 0.352 -+++- ++--- +-+ 783749. 0.101 -0.188 1.000 1.320 0.416 -+++- ++--- +-+ 1848721. 0.093 -0.270 1.000 1.324 0.324 -+++- ++--- +-+ 946769. 0.087 -0.263 1.000 1.305 0.324 -+++- ++--- +-+ 665409. 0.091 -0.198 1.000 1.325 0.396 -+++- ++--- +-+ 1839241. 0.091 -0.157 1.000 1.297 0.442 -+++- ++--- +-+ 1482665. 0.102 -0.129 1.000 1.307 0.487 -+++- ++--- +-+ 1742241. 0.096 -0.317 1.000 1.328 0.284 -+++- ++--- +-+ 905613. 0.083 -0.349 1.000 1.293 0.243 -+++- ++--- +-+ 874349. 0.098 -0.159 1.000 1.333 0.447 -+++- ++--- +-+ 1391373. 0.095 -0.134 1.000 1.308 0.475 -+++- ++--- +-+ 1821593. 0.094 -0.128 1.000 1.314 0.481 -+++- ++--- +-+ 887205. 0.111 0.005 1.000 1.350 0.682 -+++- ++--- +-+ 1668805. 0.092 -0.196 1.000 1.297 0.399 -+++- ++--- +-+ 1125493. 0.094 -0.232 1.000 1.299 0.363 -+++- ++--- +-+ 1773469. 0.105 -0.091 1.000 1.352 0.540 -+++- ++--- +-+ 718581. 0.086 -0.325 1.000 1.295 0.266 -+++- ++--- +-+ 701985. 0.093 0.047 1.000 1.313 0.728 -+++- ++--- +-+ 1038949. 0.086 -0.388 1.000 1.289 0.218 -+++- ++--- +-+ 2063305. 0.092 -0.117 1.000 1.311 0.492 -+++- ++--- +-+ 921393. 0.095 0.040 1.000 1.280 0.720 -+++- ++--- +-+ 1621645. 0.088 -0.254 1.000 1.312 0.334 -+++- ++--- +-+ 18497. 0.093 -0.066 1.000 1.336 0.562 -+++- ++--- +-+ 235029. 0.095 -0.229 1.000 1.318 0.366 -+++- ++--- +-+ 844345. 0.108 0.015 1.000 1.355 0.694 -+++- ++--- +-+ 1100621. 0.098 -0.261 1.000 1.342 0.337 -+++- ++--- +-+ 412661. 0.098 -0.167 1.000 1.331 0.438 -+++- ++--- +-+ 1226617. 0.096 -0.214 1.000 1.308 0.384 -+++- ++--- +-+ 1262745. 0.090 -0.170 1.000 1.328 0.427 -+++- ++--- +-+ 1175145. 0.098 -0.051 1.000 1.314 0.586 -+++- ++--- +-+ 1706773. 0.100 -0.060 1.000 1.348 0.576 -+++- ++--- +-+ 1670001. 0.095 -0.079 1.000 1.327 0.545 -+++- ++--- +-+ 1804545. 0.100 -0.284 1.000 1.294 0.317 -+++- ++--- +-+ 1509021. 0.105 -0.133 1.000 1.300 0.486 -+++- ++--- +-+ 2073941. 0.101 0.093 1.000 1.340 0.811 -+++- ++--- +-+ 135421. 0.086 -0.281 1.000 1.311 0.306 -+++- ++--- +-+ 952465. 0.094 -0.107 1.000 1.345 0.508 -+++- ++--- +-+ 1954897. 0.099 -0.158 1.000 1.296 0.450 -+++- ++--- +-+ 1947681. 0.093 -0.333 1.000 1.318 0.267 -+++- ++--- +-+ 1083569. 0.106 -0.074 1.000 1.309 0.564 -+++- ++--- +-+ 228133. 0.094 -0.257 1.000 1.331 0.337 -+++- ++--- +-+ 1667133. 0.095 -0.232 1.000 1.292 0.363 -+++- ++--- +-+ 180861. 0.100 -0.225 1.000 1.305 0.376 -+++- ++--- +-+ 875033. 0.099 -0.147 1.000 1.329 0.462 -+++- ++--- +-+ 2044209. 0.105 -0.083 1.000 1.359 0.550 -+++- ++--- +-+ 49349. 0.106 -0.097 1.000 1.306 0.532 -+++- ++--- +-+ 2023909. 0.095 -0.121 1.000 1.334 0.490 -+++- ++--- +-+ 1253649. 0.095 -0.149 1.000 1.322 0.456 -+++- ++--- +-+ 1981097. 0.092 -0.287 1.000 1.309 0.307 -+++- ++--- +-+ 916945. 0.096 -0.158 1.000 1.333 0.446 -+++- ++--- +-+ 1643025. 0.095 -0.243 1.000 1.333 0.352 -+++- ++--- +-+ 1529965. 0.098 -0.233 1.000 1.288 0.366 -+++- ++--- +-+ 882437. 0.092 -0.225 1.000 1.310 0.368 -+++- ++--- +-+ 1952105. 0.103 -0.080 1.000 1.317 0.551 -+++- ++--- +-+ 1233589. 0.089 -0.264 1.000 1.312 0.326 -+++- ++--- +-+ 480629. 0.109 -0.054 1.000 1.342 0.594 -+++- ++--- +-+ 571681. 0.091 -0.164 1.000 1.293 0.435 -+++- ++--- +-+ 2023965. 0.091 -0.198 1.000 1.310 0.395 -+++- ++--- +-+ 1371917. 0.105 0.089 1.000 1.337 0.809 -+++- ++--- +-+ 1731217. 0.099 0.032 1.000 1.313 0.711 -+++- ++--- +-+ 400249. 0.098 -0.012 1.000 1.361 0.643 -+++- ++--- +-+ 1199129. 0.094 -0.214 1.000 1.314 0.381 -+++- ++--- +-+ 1973641. 0.093 -0.228 1.000 1.324 0.365 -+++- ++--- +-+ 2069301. 0.090 -0.102 1.000 1.316 0.510 -+++- ++--- +-+ 1131057. 0.101 -0.026 1.000 1.347 0.626 -+++- ++--- +-+ 567205. 0.099 0.086 1.000 1.320 0.798 -+++- ++--- +-+ 1047881. 0.086 -0.282 1.000 1.305 0.305 -+++- ++--- +-+ 1694609. 0.100 0.008 1.000 1.323 0.675 -+++- ++--- +-+ 422185. 0.098 -0.122 1.000 1.316 0.492 -+++- ++--- +-+ 2047617. 0.093 -0.095 1.000 1.335 0.522 -+++- ++--- +-+ 2087245. 0.094 -0.135 1.000 1.310 0.472 -+++- ++--- +-+ 1721625. 0.094 -0.177 1.000 1.324 0.422 -+++- ++--- +-+ 288593. 0.095 -0.179 1.000 1.331 0.421 -+++- ++--- +-+ 344325. 0.095 -0.283 1.000 1.334 0.312 -+++- ++--- +-+ 1961281. 0.096 -0.290 1.000 1.321 0.308 -+++- ++--- +-+ 1442965. 0.087 -0.114 1.000 1.290 0.492 -+++- ++--- +-+ 341517. 0.095 -0.015 1.000 1.333 0.635 -+++- ++--- +-+ 2072985. 0.088 -0.029 0.955 1.281 0.608 -+++- ++--- --+ 392373. 0.089 -0.161 1.000 1.300 0.437 -+++- ++--- +-+ 15553. 0.089 -0.269 1.000 1.311 0.320 -+++- ++--- +-+ 1341781. 0.101 0.006 1.000 1.348 0.672 -+++- ++--- +-+ 411049. 0.101 -0.603 0.884 1.088 0.122 --++- +++++ +++ 1053081. 0.111 -0.558 -0.210 1.130 0.148 +-+-- ++++- +++ 680165. 0.125 -0.627 0.868 1.102 0.140 --+-- +++++ +++ 1478421. 0.097 -0.707 0.884 1.096 0.099* --++- +++++ +++ 198845. 0.098 -0.676 0.884 1.140 0.103 --++- +++++ +++ 994225. 0.108 -0.693 0.884 1.099 0.112 --++- +++++ +++ 776821. 0.103 -0.609 0.868 1.148 0.122 --+-- +++++ +++ 1786953. 0.099 -0.538 0.868 1.117 0.144 --+-- +++++ +++ 1756049. 0.122 -0.627 -0.392 1.121 0.137 +-+-- -+++- +++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 1 0.100 - 0.120 2 0.120 - 0.140 8 0.140 - 0.160 3 0.160 - 0.180 2 0.180 - 0.200 4 0.200 - 0.220 3 0.220 - 0.240 4 0.240 - 0.260 6 0.260 - 0.280 7 0.280 - 0.300 8 0.300 - 0.320 18 0.320 - 0.340 11 0.340 - 0.360 13 0.360 - 0.380 16 0.380 - 0.400 19 0.400 - 0.420 11 0.420 - 0.440 13 0.440 - 0.460 14 0.460 - 0.480 11 0.480 - 0.500 12 0.500 - 0.520 4 0.520 - 0.540 5 0.540 - 0.560 9 0.560 - 0.580 5 0.580 - 0.600 10 0.600 - 9.999 37 256. Phase sets refined - best is code 1478421. with CFOM = 0.0986 0.9 seconds CPU time Tangent expanded to 290 out of 290 E greater than 1.200 Highest memory used = 1320 / 3127 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 108 GRID -0.476 24 -1 0.476 1 1 E-Fourier for 2008src0008 in Abm2 Maximum = 538.03, minimum = -179.61 highest memory used = 8844 / 28211 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.2500 0.5899 0.2219 1.0000 538.0 Peak list optimization RE = 0.354 for 21 surviving atoms and 290 E-values Highest memory used = 1659 / 2610 0.0 seconds CPU time E-Fourier for 2008src0008 in Abm2 Maximum = 589.37, minimum = -212.98 highest memory used = 8852 / 28211 0.1 seconds CPU time Peak list optimization RE = 0.334 for 24 surviving atoms and 290 E-values Highest memory used = 1667 / 2610 0.0 seconds CPU time E-Fourier for 2008src0008 in Abm2 Maximum = 585.40, minimum = -155.09 highest memory used = 8852 / 28211 0.1 seconds CPU time Molecule 1 scale 0.987 inches = 2.507 cm per Angstrom 12 CL1 31 13 27 7 22 26 27 16 22 3 26 8 4 21 CL1 11 31 21 28 12 CL1 23 31 13 27 26 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.2500 0.5899 0.2219 1.000 2.66 0 4 2.741 0 11 1.622 41.3 0 12 1.564 125.9 107.7 0 13 1.581 88.4 128.0 115.0 0 21 3.158 31.5 72.3 133.9 57.0 0 31 1.129 97.2 121.6 130.4 34.8 72.1 2 CL1 2.724 60.2 32.9 122.7 122.3 83.1 98.3 7 23 3.087 124.0 88.4 84.4 123.0 140.4 90.8 63.8 8 26 2.725 119.2 155.3 96.7 31.1 88.0 35.2 132.3 98.2 10 27 2.315 157.4 152.6 47.7 78.8 131.6 82.9 142.3 78.5 51.7 12 28 3.012 87.1 104.5 54.3 79.4 80.5 113.4 137.4 138.7 86.2 72.3 14 31 3.095 63.7 50.5 140.2 103.1 76.7 77.1 21.2 64.6 111.4 137.3 150.4 3 225. 0.3057 0.7500 0.0245 0.500 2.65 0 7 1.773 0 16 2.021 62.2 0 22 1.621 71.0 119.3 6 22 1.621 71.0 119.3 74.7 4 225. 0.1943 0.7500 0.0245 0.500 1.88 0 CL1 2.741 0 8 1.637 132.8 0 11 1.862 35.1 122.0 0 21 1.649 88.4 102.6 122.6 5 21 1.649 124.4 102.6 122.6 73.2 7 200. 0.3119 0.7500 -0.1207 0.500 1.73 0 3 1.773 0 16 1.972 65.1 0 22 1.974 50.9 105.9 0 27 1.354 94.6 58.3 143.9 6 22 1.974 50.9 105.9 59.7 91.6 11 27 1.354 94.6 58.3 91.6 103.0 143.9 8 200. 0.1881 0.7500 -0.1207 0.500 0.88 0 4 1.637 0 16 2.006 105.1 0 26 1.561 116.8 47.4 9 26 1.561 116.8 47.4 85.5 11 143. 0.2500 0.7500 0.1464 0.500 3.08 0 CL1 1.622 0 4 1.862 103.5 2 CL1 1.622 114.2 103.5 12 136. 0.2913 0.4907 0.2244 1.000 2.39 0 CL1 1.564 10 27 1.712 89.8 13 136. 0.2087 0.4907 0.2244 1.000 1.82 0 CL1 1.581 0 31 0.918 44.6 8 26 1.595 118.2 95.6 16 120. 0.2500 0.7500 -0.1250 0.500 1.28 0 3 2.021 0 7 1.972 52.7 0 8 2.006 124.6 177.3 0 26 1.490 127.3 130.5 50.4 0 27 1.707 76.3 42.4 138.5 88.1 9 26 1.490 127.3 130.5 50.4 90.7 148.3 11 27 1.707 76.3 42.4 138.5 148.3 76.8 88.1 21 108. 0.1537 0.6344 0.0287 1.000 0.97 0 CL1 3.158 0 4 1.649 60.2 5 21 1.967 96.9 53.4 22 108. 0.3463 0.6344 0.0287 1.000 2.30 0 3 1.621 0 7 1.974 58.1 6 22 1.967 52.7 60.1 26 94. 0.2153 0.8746 -0.1634 1.000 1.50 0 8 1.561 0 16 1.490 82.2 4 13 1.595 138.8 124.1 13 31 1.916 156.0 121.8 28.5 27 94. 0.2847 0.8746 -0.1634 1.000 1.98 0 7 1.354 0 16 1.707 79.3 3 12 1.712 119.9 145.6 31 89. 0.2255 0.5709 0.2703 1.000 2.70 0 CL1 1.129 0 13 0.918 100.6 8 26 1.916 125.0 56.0 Atom Code x y z Height Symmetry transformation CL1 1 0.2500 1.0899 -0.2781 2.21 0.0000+X 0.5000+Y -0.5000+Z CL1 2 0.2500 0.9101 0.2219 4.50 0.0000+X 1.5000-Y 0.0000+Z 12 3 0.2913 0.9907 -0.2756 1.94 0.0000+X 0.5000+Y -0.5000+Z 13 4 0.2087 0.9907 -0.2756 1.37 0.0000+X 0.5000+Y -0.5000+Z 21 5 0.1537 0.8656 0.0287 2.30 0.0000+X 1.5000-Y 0.0000+Z 22 6 0.3463 0.8656 0.0287 3.63 0.0000+X 1.5000-Y 0.0000+Z 23 7 0.3155 0.7500 0.4508 5.55 0.0000+X 0.0000+Y 0.0000+Z 26 8 0.2153 0.3746 0.3366 1.94 0.0000+X -0.5000+Y 0.5000+Z 26 9 0.2153 0.6254 -0.1634 0.06 0.0000+X 1.5000-Y 0.0000+Z 27 10 0.2847 0.3746 0.3366 2.42 0.0000+X -0.5000+Y 0.5000+Z 27 11 0.2847 0.6254 -0.1634 0.54 0.0000+X 1.5000-Y 0.0000+Z 28 12 0.2500 0.3294 0.0472 0.00 0.0000+X -0.5000+Y -0.5000+Z 31 13 0.2255 1.0709 -0.2297 2.26 0.0000+X 0.5000+Y -0.5000+Z 31 14 0.2255 0.9291 0.2703 4.76 0.0000+X 1.5000-Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 1 285. 0.0351 0.2500 0.3421 0.500 0.00 0 18 0.792 18 119. 0.0601 0.2500 0.3870 0.500 0.00 0 1 0.792 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 2 285. 0.4649 0.2500 0.3421 0.500 0.00 0 17 1.100 17 119. 0.4399 0.2500 0.3870 0.500 0.00 0 2 1.100 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 5 205. 0.0000 0.5000 0.2381 0.500 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 6 205. 0.5000 0.5000 0.2381 0.500 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 9 160. 0.1157 0.3458 0.0178 1.000 0.00 0 14 1.621 14 132. 0.1012 0.2500 -0.1101 0.500 0.00 0 9 1.621 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 10 160. 0.3843 0.3458 0.0178 1.000 0.00 0 15 1.895 15 132. 0.3988 0.2500 -0.1101 0.500 0.00 0 10 1.895 Molecule 8 Atom Peak x y z SOF Height Distances and Angles 19 116. 0.0148 0.7500 0.1072 0.500 0.00 0 30 1.475 30 90. -0.0319 0.7500 0.1003 0.500 0.00 0 19 1.475 Molecule 9 Atom Peak x y z SOF Height Distances and Angles 20 116. 0.4852 0.7500 0.1072 0.500 0.00 0 29 1.531 29 90. 0.5319 0.7500 0.1003 0.500 0.00 0 20 1.531 Molecule 10 Atom Peak x y z SOF Height Distances and Angles 23 104. 0.3155 0.7500 0.4508 0.500 Molecule 11 Atom Peak x y z SOF Height Distances and Angles 24 104. 0.1845 0.7500 0.4508 0.500 0.00 0 25 0.782 25 98. 0.2010 0.7500 0.4146 0.500 0.00 0 24 0.782 0 28 1.910 94.8 28 92. 0.2500 0.8294 0.5472 1.000 0.00 0 25 1.910 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0008 finished at 16:47:45 Total CPU time: 1.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++