+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008lsh058 started at 18:20:54 on 22 Jul 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh058 in P2(1)/n CELL 0.71073 4.6154 5.3698 31.2699 90.000 91.978 90.000 ZERR 4.00 0.0002 0.0002 0.0013 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 32 40 8 4 V = 774.52 At vol = 17.6 F(000) = 320.0 mu = 0.09 mm-1 Max single Patterson vector = 34.8 cell wt = 600.72 rho = 1.288 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6482 Reflections read, of which 503 rejected Maximum h, k, l and 2-Theta = 5. 6. 40. 55.08 1725 Unique reflections, of which 1375 observed R(int) = 0.0412 R(sigma) = 0.0458 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) 3. 10. 32. 56. 54. 76. 52. 72. 86. 129. 170. 212. 327. N(measured) 3. 10. 33. 56. 55. 78. 55. 78. 91. 141. 197. 279. 482. N(theory) 5. 11. 33. 57. 56. 78. 55. 78. 94. 145. 203. 284. 483. 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 = 3283 / 8625 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 479 407 344 293 252 223 176 153 123 98 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.008 0.945 0.771 0.970 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008lsh058 in P2(1)/n 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 0.400 ns 128 mtpr 40 mnqr 10 TREF np 256. nE 197 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -18 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 128 Reflections and 908. unique TPR for phase annealing 197 Phases refined using 2637. unique TPR 216 Reflections and 3188. unique TPR for R(alpha) 0.1 seconds CPU time 993 Unique negative quartets found, 993 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2969 / 18731 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 0 16 3.649 0.02 0 2 22 2.857 0.41 0 2 14 2.563 0.67 2 2 4 2.139 0.80 4 2 6 2.553 0.41 -2 2 16 2.060 0.56 -4 0 12 1.909 0.31 2 2 0 1.728 0.45 2 0 26 1.810 0.55 -2 0 16 1.431 0.52 2 0 14 1.549 0.39 0 2 2 1.648 0.48 0 2 8 1.602 0.49 2 4 6 1.572 0.49 2 4 2 1.766 0.58 2 0 16 1.482 0.75 2 0 2 1.213 0.54 0 4 12 1.573 0.45 4 2 2 1.583 0.46 0 4 6 1.201 0.46 0 0 30 1.368 0.84 Expected value of Sigma-1 = 0.573 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 16 3.649 180 sigma-1 = 0.020 1 1 3 2.725 random phase 1 1 2 2.315 random phase 0 2 14 2.563 random phase 1 0 1 1.640 random phase 0 3 15 2.667 random phase 2 2 4 2.139 0 sigma-1 = 0.800 -2 1 2 1.906 random phase 0 1 7 1.693 random phase 0 1 10 1.794 random phase 1 1 5 1.387 random phase 1 2 1 1.490 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 151 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4523 / 56253 0.0 seconds CPU time STRUCTURE SOLUTION for 2008lsh058 in P2(1)/n Phase annealing cycle: 1 Beta = 0.08898 Ralpha 0.219 0.588 0.265 0.288 0.557 0.155 0.031 0.672 0.028 0.028 0.481 0.380 0.260 0.364 0.340 0.031 0.354 0.179 0.026 0.266 Nqual 0.244-0.070-0.090-0.523-0.459 0.429-0.633-0.239-0.841-0.870-0.277 0.142 0.030-0.192-0.171-0.805-0.227-0.147-0.880-0.547 Mabs 0.787 0.590 0.731 0.718 0.606 0.863 1.054 0.566 1.025 1.051 0.625 0.663 0.750 0.677 0.687 1.050 0.674 0.816 1.035 0.742 Phase annealing cycle: 2 Beta = 0.09887 Ralpha 0.169 0.533 0.231 0.255 0.380 0.145 0.032 0.679 0.032 0.032 0.364 0.428 0.210 0.236 0.332 0.032 0.274 0.184 0.032 0.073 Nqual 0.215-0.152-0.275-0.826-0.429 0.320-0.953-0.118-0.953-0.953-0.297-0.184-0.447-0.117-0.346-0.953-0.440-0.290-0.953-0.912 Mabs 0.860 0.606 0.766 0.749 0.688 0.878 1.129 0.566 1.129 1.129 0.672 0.644 0.801 0.768 0.699 1.129 0.744 0.816 1.129 0.965 Phase annealing cycle: 3 Beta = 0.10985 Ralpha 0.155 0.438 0.179 0.198 0.308 0.143 0.032 0.512 0.032 0.032 0.373 0.410 0.222 0.230 0.335 0.032 0.242 0.184 0.032 0.031 Nqual 0.399-0.164-0.254-0.815-0.383 0.410-0.953-0.019-0.953-0.953-0.313-0.445-0.658 0.055-0.379-0.953-0.221-0.397-0.953-0.952 Mabs 0.872 0.640 0.809 0.791 0.724 0.863 1.129 0.617 1.129 1.129 0.669 0.655 0.784 0.793 0.694 1.129 0.761 0.810 1.129 1.113 Phase annealing cycle: 4 Beta = 0.12206 Ralpha 0.146 0.415 0.173 0.056 0.236 0.150 0.032 0.374 0.032 0.032 0.397 0.398 0.199 0.180 0.304 0.032 0.235 0.184 0.032 0.032 Nqual 0.360-0.102-0.358-0.899-0.698 0.375-0.953-0.215-0.953-0.953-0.533-0.331-0.630 0.327-0.354-0.953-0.322-0.491-0.953-0.953 Mabs 0.888 0.654 0.814 1.018 0.765 0.868 1.129 0.675 1.129 1.129 0.658 0.660 0.793 0.824 0.717 1.129 0.771 0.811 1.129 1.129 Phase annealing cycle: 5 Beta = 0.13562 Ralpha 0.127 0.312 0.175 0.032 0.224 0.159 0.032 0.350 0.032 0.032 0.371 0.391 0.203 0.188 0.327 0.032 0.233 0.183 0.032 0.032 Nqual 0.239 0.220-0.354-0.953-0.684 0.526-0.953-0.478-0.953-0.953-0.432-0.240-0.664 0.396-0.405-0.953-0.306-0.502-0.953-0.953 Mabs 0.909 0.715 0.818 1.129 0.789 0.870 1.129 0.692 1.129 1.129 0.684 0.665 0.796 0.829 0.704 1.129 0.769 0.813 1.129 1.129 Phase annealing cycle: 6 Beta = 0.15069 Ralpha 0.119 0.252 0.175 0.032 0.148 0.150 0.032 0.299 0.032 0.032 0.308 0.400 0.193 0.178 0.320 0.032 0.210 0.195 0.032 0.032 Nqual 0.345 0.389-0.323-0.953-0.814 0.473-0.953-0.442-0.953-0.953-0.497-0.237-0.567 0.362-0.663-0.953 0.018-0.538-0.953-0.953 Mabs 0.911 0.765 0.818 1.129 0.880 0.874 1.129 0.724 1.129 1.129 0.713 0.662 0.807 0.829 0.702 1.129 0.785 0.814 1.129 1.129 Phase annealing cycle: 7 Beta = 0.16743 Ralpha 0.126 0.206 0.177 0.032 0.029 0.147 0.032 0.287 0.032 0.032 0.258 0.407 0.221 0.184 0.299 0.032 0.225 0.197 0.032 0.032 Nqual 0.262 0.060-0.379-0.953-0.950 0.390-0.953-0.497-0.953-0.953-0.582-0.384-0.604 0.400-0.318-0.953-0.164-0.536-0.953-0.953 Mabs 0.906 0.812 0.819 1.129 1.085 0.868 1.129 0.732 1.129 1.129 0.748 0.658 0.793 0.829 0.716 1.129 0.778 0.815 1.129 1.129 Phase annealing cycle: 8 Beta = 0.18604 Ralpha 0.130 0.189 0.193 0.032 0.032 0.147 0.032 0.259 0.032 0.032 0.255 0.401 0.191 0.180 0.289 0.032 0.234 0.193 0.032 0.032 Nqual 0.314 0.056-0.557-0.953-0.953 0.272-0.953-0.609-0.953-0.953-0.527-0.385-0.520 0.321-0.476-0.953-0.227-0.557-0.953-0.953 Mabs 0.905 0.831 0.815 1.129 1.129 0.870 1.129 0.752 1.129 1.129 0.750 0.660 0.806 0.829 0.714 1.129 0.776 0.815 1.129 1.129 Phase annealing cycle: 9 Beta = 0.20671 Ralpha 0.125 0.194 0.182 0.032 0.032 0.146 0.032 0.230 0.032 0.032 0.238 0.404 0.199 0.180 0.281 0.032 0.221 0.182 0.032 0.032 Nqual 0.309 0.204-0.530-0.953-0.953 0.281-0.953-0.671-0.953-0.953-0.248-0.369-0.586 0.321-0.307-0.953-0.136-0.530-0.953-0.953 Mabs 0.907 0.837 0.818 1.129 1.129 0.871 1.129 0.785 1.129 1.129 0.780 0.656 0.804 0.829 0.722 1.129 0.777 0.818 1.129 1.129 Phase annealing cycle: 10 Beta = 0.22967 Ralpha 0.119 0.181 0.182 0.032 0.032 0.150 0.032 0.230 0.032 0.032 0.234 0.394 0.191 0.180 0.281 0.032 0.213 0.182 0.032 0.032 Nqual 0.356 0.294-0.530-0.953-0.953 0.375-0.953-0.671-0.953-0.953-0.176-0.364-0.570 0.321-0.593-0.953-0.067-0.524-0.953-0.953 Mabs 0.907 0.858 0.818 1.129 1.129 0.875 1.129 0.785 1.129 1.129 0.775 0.661 0.810 0.829 0.723 1.129 0.785 0.818 1.129 1.129 Phase refinement cycle: 1 Ralpha 0.594 0.737 0.876 0.149 0.149 0.648 0.149 0.899 0.149 0.149 0.903 1.643 0.912 0.841 1.200 0.149 0.982 0.888 0.149 0.149 Nqual 0.355-0.043-0.311-0.929-0.929 0.437-0.929-0.388-0.929-0.929-0.169-0.319-0.422 0.243-0.393-0.929-0.093-0.316-0.929-0.929 Mabs 0.582 0.548 0.518 0.753 0.753 0.568 0.753 0.517 0.753 0.753 0.516 0.424 0.513 0.527 0.470 0.753 0.502 0.517 0.753 0.753 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.191 0.148 0.333 0.818 1.397 --+++ --+-+ ---++ --+-- - 810089. 0.244 -0.137 -0.033 0.793 0.905 ----+ +--+- +--++ --+++ - 1953293. 0.309 -0.195 0.397 0.712 0.880 ---++ --+-+ +---+ --++- + 1377857. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 597829. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 891993. 0.208 0.572 0.515 0.813 2.523 -+-+- ++-+- ++++- ++--+ + 265661. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1328305. 0.265 -0.302 0.382 0.751 0.685 --+++ ++--- ----- +--++ - 350069. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1750345. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 363117. 0.264 -0.477 0.241 0.745 0.488 ----+ -++++ ++-+- +---- + 1815585. 0.562 -0.404 0.655 0.597 0.860 ---++ --+-+ ----- +---- + 689317. 0.297 -0.421 0.536 0.719 0.577 --+++ --+-+ +---+ --+-- + 1349433. 0.292 0.187 0.180 0.732 1.584 -+-+- --+-+ ----+ --+++ - 455709. 0.377 -0.345 0.210 0.667 0.744 -+-+- ++-+- +-+-- +-++- - 181393. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 906965. 0.316 0.035 0.158 0.704 1.286 -+-+- --+++ ----- --+++ - 340521. 0.309 -0.195 0.397 0.712 0.880 ---++ --+-+ +---+ --++- + 1702605. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 124417. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 622085. 0.236 0.523 0.194 0.785 2.407 ---++ --+-+ ---++ --++- - 1013273. 0.796 -0.674 0.081 0.537 0.872 ---++ -++-+ -++++ -+-++ - 872061. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 166001. 0.446 -0.768 0.447 0.636 0.479 ---++ --+-+ -+-++ --++- + 830005. 0.219 0.520 0.487 0.802 2.381 -+-+- ++--- ++++- ++--+ + 2052873. 0.260 -0.650 0.573 0.745 0.350 --+++ -++++ ++--+ +-++- + 1875757. 0.232 0.023 -0.060 0.778 1.179 ----+ +--+- +++-- ---++ - 990177. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 756581. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 1685753. 0.236 0.523 0.194 0.785 2.407 ---++ --+-+ ---++ --++- - 40157. 0.196 0.151 0.333 0.814 1.409 --+++ --+-+ ---++ --+-- - 200785. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 60721. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1009445. 0.244 -0.137 -0.033 0.793 0.905 ----+ +--+- +--++ --+++ - 872901. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1013441. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 1035749. 0.254 0.281 0.203 0.765 1.769 ---++ --+-+ ----+ --++- - 2017025. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 403405. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1298669. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 80681. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 1219837. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1465441. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1904881. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1921689. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 76845. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 851005. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1921125. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1968253. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 807597. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 82133. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1848721. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 887205. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 410665. 0.208 0.572 0.515 0.813 2.523 -+-+- ++-+- ++++- ++--+ + 289529. 0.349 -0.627 0.357 0.684 0.454 ---++ ++--+ +-+-+ --+-- + 866769. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1447645. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 719357. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1391373. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 286329. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 139541. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 333761. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 874349. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1482665. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1058985. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1927917. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 140397. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1670001. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 360909. 0.284 -0.756 0.346 0.727 0.321 ---++ ++--- +-+-+ --+-- + 522161. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1621645. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 214973. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1323157. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2063305. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 1942353. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 137105. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 324329. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 235029. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1681421. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 462425. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1292929. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 1923401. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1889069. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 246745. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 228133. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 150409. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 152157. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 465057. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 825249. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 266077. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1541353. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 752857. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1225725. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1268097. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1708153. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2029093. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1559293. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1810109. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 945661. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 661937. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1977345. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 875533. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1954381. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1358369. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 916805. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 712929. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 400249. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 480629. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 984401. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1957897. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1233589. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1738413. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1976317. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 951517. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 652533. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1097585. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1597213. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 873013. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 68865. 0.148 -0.609 0.744 0.839 0.264 -+++- --+++ +-+-- ++--- + 96809. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 221921. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1499113. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1615365. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1417797. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 549937. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1874849. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1231117. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1633261. 0.031 -0.953 0.698 1.089 0.031* --+++ ++--- ----+ +--++ + 1340501. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1887617. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1071101. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1611701. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1767049. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 253249. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1266245. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 198845. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1609501. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1835121. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1139557. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1971305. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 394261. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 502817. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2053169. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 793581. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1870753. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 997577. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 416933. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1205885. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1778285. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2084665. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1779813. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1214705. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 894745. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 574509. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 887449. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1397105. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1126017. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 108005. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 602973. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1326009. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1411785. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1830777. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 782429. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 630785. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 650597. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1960677. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1632849. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 760021. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2089129. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2069857. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2091693. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1872789. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1056773. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1808581. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 874125. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 165125. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 213721. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 167825. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 34965. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1946213. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1788025. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1698309. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 487345. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 97469. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 176321. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 660433. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1677361. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 681877. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 2087029. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1631325. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1077413. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1348545. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 226253. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 636121. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1613753. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1131265. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 193217. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1083453. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 219233. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1815125. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1583705. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 732037. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1523709. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1083621. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 485897. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1512297. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 301537. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1719945. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1055585. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1459173. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1234897. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1270029. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1438733. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 457245. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + 1758657. 0.031 -0.953 0.698 1.089 0.031 --+++ ++--- ----+ +--++ + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 180 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 24 0.280 - 0.300 4 0.300 - 0.320 0 0.320 - 0.340 5 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 2 0.460 - 0.480 1 0.480 - 0.500 1 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 0 0.600 - 9.999 37 256. Phase sets refined - best is code 1633261. with CFOM = 0.0310 0.5 seconds CPU time Tangent expanded to 479 out of 479 E greater than 1.200 Highest memory used = 2042 / 2257 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 35 GRID -0.781 -2 -2 0.781 2 2 E-Fourier for 2008lsh058 in P2(1)/n Maximum = 334.44, minimum = -88.77 highest memory used = 8706 / 4545 0.0 seconds CPU time Peak list optimization RE = 0.177 for 11 surviving atoms and 479 E-values Highest memory used = 1521 / 4311 0.1 seconds CPU time E-Fourier for 2008lsh058 in P2(1)/n Maximum = 362.67, minimum = -99.94 highest memory used = 8706 / 4545 0.0 seconds CPU time Peak list optimization RE = 0.174 for 11 surviving atoms and 479 E-values Highest memory used = 1521 / 4311 0.0 seconds CPU time E-Fourier for 2008lsh058 in P2(1)/n Maximum = 358.31, minimum = -82.17 highest memory used = 8706 / 4545 0.0 seconds CPU time Molecule 1 scale 0.863 inches = 2.193 cm per Angstrom 16 18 *2 10 11 14 7 8 17 13 3 9 2 612 5 1 4 15 14 17 Atom Peak x y z SOF Height Distances and Angles 1 358. 0.6502 0.9656 0.2047 1.000 1.97 0 5 1.214 0 15 1.564 58.0 2 283. 1.0629 0.8506 0.1734 1.000 0.27 0 3 1.415 0 5 1.346 123.9 0 12 1.973 32.9 130.5 0 13 1.823 31.9 155.6 32.8 3 266. 0.9335 0.7010 0.1408 1.000 0.73 0 2 1.415 0 6 1.428 120.5 0 7 1.380 119.4 119.8 0 12 1.098 102.7 58.8 103.1 0 13 0.971 97.9 114.7 51.1 62.8 4 264. 1.0803 1.1207 0.2306 1.000 0.30 0 5 1.388 0 15 1.127 65.7 0 17 1.736 81.0 75.3 5 240. 0.9121 0.9756 0.2026 1.000 0.92 0 1 1.214 0 2 1.346 123.6 0 4 1.388 121.9 114.6 0 15 1.381 73.8 162.5 48.0 6 233. 0.7311 0.5107 0.1510 1.000 1.53 0 3 1.428 0 9 1.403 118.3 0 12 1.273 47.6 108.3 0 13 2.035 25.7 103.6 27.7 0 14 0.917 123.8 117.5 117.2 136.1 4 17 1.914 98.1 116.9 60.7 87.6 61.1 7 222. 1.0230 0.7256 0.0993 1.000 0.31 0 3 1.380 0 10 1.415 120.2 0 12 1.950 33.3 102.2 0 13 1.080 44.4 118.7 25.7 0 18 2.024 145.5 26.1 126.8 136.9 8 215. 0.7039 0.3862 0.0766 1.000 1.53 0 9 1.362 0 10 1.400 119.9 0 11 1.528 121.1 119.0 9 204. 0.6225 0.3575 0.1178 1.000 1.91 0 6 1.403 0 8 1.362 122.0 0 14 2.000 24.0 145.7 10 192. 0.9066 0.5693 0.0666 1.000 0.72 0 7 1.415 0 8 1.400 119.7 0 18 0.978 114.3 125.0 11 189. 0.5791 0.2200 0.0408 1.000 1.96 0 8 1.528 12 59. 1.0066 0.5129 0.1497 1.000 0.43 0 2 1.973 0 3 1.098 44.4 0 6 1.273 96.6 73.6 0 7 1.950 75.9 43.6 95.6 0 13 1.083 65.9 52.9 119.2 25.6 0 14 1.879 89.1 84.5 25.8 117.6 136.9 4 17 1.704 99.6 129.1 78.6 172.3 157.1 55.5 13 56. 1.1104 0.6412 0.1283 1.000 0.00 0 2 1.823 0 3 0.971 50.3 0 6 2.035 79.4 39.6 0 7 1.080 109.9 84.4 97.8 0 12 1.083 81.2 64.4 33.1 128.7 14 55. 0.6522 0.4933 0.1773 1.000 1.88 0 6 0.917 0 9 2.000 38.5 0 12 1.879 37.1 68.0 4 17 1.676 90.2 100.8 56.9 15 52. 0.8403 1.1316 0.2357 1.000 1.26 0 1 1.564 0 4 1.127 114.5 0 5 1.381 48.2 66.3 0 17 1.814 96.8 67.8 78.3 16 49. 0.8926 0.7132 -0.0061 1.000 0.69 0 18 1.469 17 49. 0.9555 1.3524 0.1959 1.000 0.77 0 4 1.736 0 15 1.814 36.9 1 6 1.914 159.4 129.1 2 12 1.704 147.0 164.8 40.7 3 14 1.676 142.6 105.8 28.6 67.5 18 48. 0.9509 0.6222 0.0377 1.000 0.51 0 7 2.024 0 10 0.978 39.6 0 16 1.469 144.6 157.3 Atom Code x y z Height Symmetry transformation 6 1 0.7311 1.5107 0.1510 1.61 0.0000+X 1.0000+Y 0.0000+Z 12 2 1.0066 1.5129 0.1497 0.51 0.0000+X 1.0000+Y 0.0000+Z 14 3 0.6522 1.4933 0.1773 1.96 0.0000+X 1.0000+Y 0.0000+Z 17 4 0.9555 0.3524 0.1959 0.69 0.0000+X -1.0000+Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008lsh058 finished at 18:20:55 Total CPU time: 1.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++