+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0078y started at 11:12:57 on 08 Feb 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0078y in P2(1)/n CELL 0.71073 8.5795 8.5965 11.4708 90.000 98.957 90.000 ZERR 4.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 28 32 16 8 V = 835.70 At vol = 16.1 F(000) = 376.0 mu = 0.11 mm-1 Max single Patterson vector = 27.4 cell wt = 720.70 rho = 1.432 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 1.00 7.46 1.70 Observed but should be systematically absent 10755 Reflections read, of which 447 rejected Maximum h, k, l and 2-Theta = 11. 11. 14. 55.11 1909 Unique reflections, of which 1721 observed R(int) = 0.0361 R(sigma) = 0.0313 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) 6. 13. 34. 55. 63. 86. 58. 79. 102. 141. 215. 308. 418. N(measured) 6. 13. 34. 56. 63. 86. 58. 81. 104. 147. 223. 331. 499. N(theory) 7. 13. 36. 56. 63. 86. 58. 81. 104. 147. 223. 331. 499. 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 = 4086 / 9545 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 497 440 368 326 282 241 211 169 139 115 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.972 0.973 0.940 1.037 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0078y 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 131 mtpr 40 mnqr 10 TREF np 256. nE 202 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -19 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 131 Reflections and 1157. unique TPR for phase annealing 202 Phases refined using 3156. unique TPR 209 Reflections and 3338. unique TPR for R(alpha) 0.1 seconds CPU time 2191 Unique negative quartets found, 1349 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 3172 / 24814 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 2 8 3.224 0.40 -6 2 6 3.013 0.76 2 8 2 2.460 0.42 2 6 6 2.458 0.42 -2 2 10 2.646 0.54 -4 2 10 2.802 0.42 0 6 4 2.189 0.62 0 8 0 2.028 0.00 -8 2 4 2.201 0.44 -4 0 6 1.483 0.39 -6 2 8 2.102 0.44 6 0 6 2.245 0.13 2 4 2 1.340 0.46 0 2 2 1.318 0.59 2 6 2 1.317 0.59 -6 2 2 1.351 0.46 -2 0 8 1.262 0.14 6 0 4 1.312 0.24 2 4 6 1.244 0.50 0 8 2 1.560 0.47 4 4 2 1.233 0.52 6 2 0 1.252 0.46 Expected value of Sigma-1 = 0.818 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 1 3 2.772 random phase -4 4 1 2.467 random phase -1 4 4 2.271 random phase -1 3 5 2.200 random phase 1 3 2 1.918 random phase -2 2 1 2.132 random phase 1 3 0 1.970 random phase 0 8 0 2.028 180 sigma-1 = 0.000 4 1 4 2.193 random phase -1 2 3 1.826 random phase -1 8 4 1.925 random phase -6 2 8 2.102 random phase 6 0 6 2.245 180 sigma-1 = 0.132 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 269 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6490 / 58988 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0078y in P2(1)/n Phase annealing cycle: 1 Beta = 0.08477 Ralpha 0.130 0.627 0.367 0.495 0.545 0.149 0.108 0.126 0.074 0.134 0.235 0.600 0.234 0.397 0.549 0.091 0.977 0.279 0.106 0.164 Nqual -0.646-0.189-0.509-0.067 0.012-0.437 0.081-0.028-0.541 0.163 0.354-0.530-0.231 0.197-0.146-0.588 0.328 0.370-0.133 0.142 Mabs 0.873 0.580 0.692 0.624 0.601 0.849 0.938 0.880 0.911 0.869 0.756 0.586 0.786 0.668 0.608 0.891 0.504 0.744 0.933 0.836 Phase annealing cycle: 2 Beta = 0.09419 Ralpha 0.053 0.414 0.284 0.403 0.399 0.107 0.103 0.093 0.061 0.101 0.127 0.438 0.125 0.342 0.575 0.059 1.024 0.141 0.097 0.129 Nqual -0.853-0.336-0.716-0.108-0.551-0.669-0.084 0.002-0.638-0.177-0.117-0.639-0.175-0.267-0.383-0.746-0.181-0.055-0.193-0.327 Mabs 1.000 0.657 0.741 0.678 0.660 0.924 0.977 0.976 0.990 0.974 0.887 0.654 0.893 0.703 0.607 0.980 0.496 0.885 0.975 0.878 Phase annealing cycle: 3 Beta = 0.10466 Ralpha 0.044 0.372 0.254 0.408 0.396 0.105 0.100 0.107 0.060 0.108 0.136 0.237 0.105 0.281 0.502 0.060 1.163 0.110 0.102 0.124 Nqual -0.925-0.220-0.648-0.333-0.672-0.502 0.048-0.054-0.729 0.065 0.151-0.598-0.626-0.207-0.439-0.726-0.280-0.291-0.256-0.321 Mabs 1.059 0.682 0.763 0.668 0.663 0.948 0.996 0.978 0.985 0.967 0.891 0.780 0.911 0.735 0.636 0.987 0.476 0.945 0.972 0.886 Phase annealing cycle: 4 Beta = 0.11629 Ralpha 0.044 0.380 0.247 0.379 0.393 0.099 0.100 0.099 0.060 0.102 0.135 0.138 0.071 0.279 0.286 0.059 1.085 0.112 0.111 0.129 Nqual -0.925-0.218-0.513-0.523-0.671-0.476 0.051-0.037-0.729-0.250 0.163-0.371-0.660-0.186-0.675-0.712-0.248-0.325-0.429-0.092 Mabs 1.059 0.677 0.768 0.682 0.662 0.956 0.996 0.983 0.985 0.955 0.891 0.894 0.953 0.739 0.748 0.987 0.487 0.951 0.959 0.891 Phase annealing cycle: 5 Beta = 0.12921 Ralpha 0.044 0.350 0.259 0.306 0.383 0.103 0.101 0.101 0.059 0.102 0.129 0.096 0.064 0.279 0.102 0.061 1.119 0.108 0.105 0.124 Nqual -0.925-0.111-0.531-0.600-0.655-0.399 0.061 0.058-0.712-0.196-0.078-0.241-0.723-0.298-0.814-0.716-0.421-0.118-0.208-0.310 Mabs 1.059 0.691 0.753 0.718 0.667 0.960 0.995 0.995 0.987 0.963 0.888 0.965 0.974 0.735 0.933 0.983 0.481 0.963 0.980 0.885 Phase annealing cycle: 6 Beta = 0.14357 Ralpha 0.044 0.306 0.239 0.175 0.385 0.104 0.101 0.100 0.059 0.102 0.129 0.101 0.060 0.288 0.055 0.059 0.971 0.117 0.100 0.127 Nqual -0.925-0.256-0.465-0.552-0.652-0.322 0.058 0.048-0.693-0.198-0.121-0.203-0.729-0.167-0.906-0.746-0.522-0.323 0.051-0.035 Mabs 1.059 0.706 0.777 0.807 0.666 0.961 0.995 0.996 0.985 0.966 0.883 0.967 0.985 0.734 1.024 0.980 0.506 0.941 0.996 0.895 Phase annealing cycle: 7 Beta = 0.15952 Ralpha 0.044 0.288 0.248 0.139 0.423 0.116 0.100 0.100 0.058 0.102 0.130 0.101 0.060 0.286 0.044 0.060 0.606 0.110 0.101 0.124 Nqual -0.925-0.286-0.434-0.431-0.688-0.431 0.048 0.048-0.709-0.153-0.183-0.204-0.729-0.285-0.924-0.726-0.255-0.436 0.058-0.308 Mabs 1.059 0.719 0.772 0.854 0.652 0.940 0.996 0.996 0.989 0.967 0.885 0.964 0.985 0.740 1.048 0.987 0.590 0.946 0.995 0.885 Phase annealing cycle: 8 Beta = 0.17724 Ralpha 0.044 0.267 0.201 0.148 0.423 0.095 0.100 0.100 0.060 0.101 0.130 0.101 0.059 0.294 0.044 0.060 0.282 0.109 0.100 0.127 Nqual -0.925-0.357-0.546-0.590-0.767-0.488 0.051 0.048-0.701-0.177-0.186-0.237-0.722-0.525-0.925-0.729-0.364-0.438 0.048-0.347 Mabs 1.059 0.733 0.803 0.864 0.655 0.964 0.996 0.996 0.989 0.974 0.884 0.961 0.981 0.733 1.059 0.985 0.739 0.950 0.996 0.880 Phase annealing cycle: 9 Beta = 0.19694 Ralpha 0.044 0.271 0.183 0.112 0.391 0.103 0.101 0.100 0.060 0.104 0.130 0.100 0.060 0.299 0.044 0.059 0.229 0.109 0.100 0.132 Nqual -0.925-0.334-0.494-0.434-0.649-0.341 0.058 0.048-0.729-0.208-0.183-0.235-0.726-0.537-0.925-0.712-0.231-0.438 0.048-0.131 Mabs 1.059 0.736 0.825 0.918 0.663 0.962 0.995 0.996 0.985 0.958 0.885 0.965 0.987 0.725 1.059 0.987 0.783 0.950 0.996 0.890 Phase annealing cycle: 10 Beta = 0.21882 Ralpha 0.044 0.263 0.170 0.103 0.383 0.098 0.100 0.100 0.060 0.104 0.129 0.102 0.059 0.300 0.044 0.059 0.223 0.109 0.100 0.132 Nqual -0.925-0.331-0.476-0.334-0.655-0.271 0.048 0.048-0.729-0.250-0.180-0.198-0.722-0.558-0.925-0.683-0.238-0.438 0.048-0.130 Mabs 1.059 0.740 0.837 0.953 0.667 0.967 0.996 0.996 0.985 0.957 0.885 0.966 0.981 0.728 1.059 0.991 0.785 0.950 0.996 0.890 Phase refinement cycle: 1 Ralpha 0.206 0.981 0.672 0.425 1.409 0.348 0.340 0.340 0.356 0.389 0.495 0.397 0.353 1.110 0.206 0.352 0.821 0.424 0.340 0.499 Nqual -0.908-0.111-0.510-0.217-0.532-0.100 0.000 0.000-0.679 0.010 0.187-0.082-0.682-0.396-0.908-0.659-0.043-0.271 0.000 0.053 Mabs 0.726 0.503 0.561 0.635 0.447 0.670 0.675 0.675 0.652 0.651 0.613 0.647 0.653 0.482 0.726 0.654 0.532 0.637 0.675 0.611 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 810089. 0.324 -0.147 0.729 0.698 0.969 ---+- ++--- -++++ ---++ ++ 1953293. 0.232 -0.709 0.627 0.768 0.290 +-++- +---+ -+-+- ----- -- 1377857. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 597829. 0.473 -0.598 0.607 0.633 0.597 +-++- +--+- ----- -+--+ ++ 891993. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 265661. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1328305. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 350069. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1750345. 0.152 -0.349 0.664 0.878 0.513 ++-++ ++-+- -++-+ +-+-+ -+ 363117. 0.174 0.270 0.660 0.861 1.663 ----- ----- -+++- --++- +- 1815585. 0.152 -0.396 0.664 0.872 0.459 ++-++ ++-+- -++-+ +-+-+ -+ 689317. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1349433. 0.415 -0.459 -0.681 0.656 0.656 --+-- --+-- -+-++ --+-+ +- 455709. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 181393. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 906965. 0.293 -0.092 0.488 0.731 1.029 +-+++ ++-+- +++-- ++--+ -+ 340521. 0.154 -0.534 0.671 0.867 0.328 ++-++ ++-+- -++-+ +-+-- -+ 1702605. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 124417. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 622085. 0.348 -0.322 -0.557 0.693 0.743 +---- +++++ --+++ +---+ ++ 1013273. 0.515 -0.486 0.737 0.623 0.731 ---+- -+-+- -+-++ +---- -+ 872061. 0.722 -0.335 0.616 0.554 1.101 +-+++ -+--+ +-+++ -++-- -- 166001. 0.557 -0.425 0.515 0.606 0.832 ---+- -+--+ -++-+ ++++- -- 830005. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 2052873. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1875757. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 990177. 0.535 -0.437 0.438 0.608 0.798 --+++ +--++ -+--- -++-- -- 756581. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1685753. 0.298 -0.719 0.735 0.726 0.351 +-++- +--++ ---+- ----- +- 40157. 0.232 -0.709 0.627 0.768 0.290 +-++- +---+ -+-+- ----- -- 200785. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1890781. 0.174 0.270 0.660 0.861 1.663 ----- ----- -+++- --++- +- 1696517. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 15369. 0.181 -0.287 0.627 0.837 0.620 ++--+ ---++ -++-- +-+++ ++ 1217017. 0.334 -0.773 0.735 0.700 0.365 +-++- +--++ ---+- ----- +- 1542353. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1904881. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1131949. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 351505. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 303605. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 70301. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 2017025. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1219837. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 201889. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 1013441. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1009445. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1757525. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 982577. 0.152 -0.349 0.664 0.878 0.513 ++-++ ++-+- -++-+ +-+-+ -+ 1773469. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 1940961. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1612985. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1316197. 0.311 0.114 0.687 0.733 1.443 ---+- -+--- -++++ --+++ +- 1499633. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 600553. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 322597. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 1187309. 0.134 -0.427 0.859 0.914 0.407 -++++ +---+ ---+- ----- +- 1839241. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 813081. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1387197. 0.154 -0.534 0.671 0.867 0.328 ++-++ ++-+- -++-+ +-+-- -+ 1121869. 0.131 0.017 0.849 0.944 1.066 -++-+ -+--- +--++ -+-+- +- 665409. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1848721. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1208605. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 435857. 0.171 0.103 0.660 0.854 1.281 ----- ----- -+++- --++- +- 608089. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 211797. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 1705801. 0.131 0.017 0.849 0.944 1.066 -++-+ -+--- +--++ -+-+- +- 168869. 0.211 -0.596 0.745 0.800 0.336 +-++- +---+ ---+- ----- -- 140397. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 943293. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 1804545. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 701985. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1226617. 0.232 -0.709 0.627 0.768 0.290 +-++- +---+ -+-+- ----- -- 2060581. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1816769. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 686473. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 360909. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1250977. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 772409. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 180861. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1228397. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1385877. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1092493. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1931341. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 1832437. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 1292929. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 360469. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1123529. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 49349. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 266077. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 2068701. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1667133. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 677105. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1089381. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 152157. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1923669. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1233589. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 882437. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 625029. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 217881. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1371917. 0.133 0.341 0.792 0.956 1.800 +-+-- -+-++ +--++ +--+- ++ 170401. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 661937. 0.170 0.105 0.660 0.856 1.283 ----- ----- -+++- --++- +- 1131057. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 953197. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 618097. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1199129. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1868361. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 156957. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1709113. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1128017. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1597213. 0.149 -0.514 0.652 0.861 0.340 ++-++ ++-+- +++-+ +-+-+ ++ 1031201. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 614201. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 873013. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 392373. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 733881. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 477149. 0.125 -0.193 0.831 0.932 0.698 -++++ +---+ ----- ----- -- 384789. 0.148 -0.233 0.671 0.882 0.662 ++-++ ++-+- -++-+ +-+-- -+ 373605. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 176649. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1785369. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1635773. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 1707585. 0.123 -0.809 0.670 0.874 0.143 ++--+ ---+- +++-+ +-+++ +- 674961. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 629177. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1049361. 0.050 -0.966 0.881 1.020 0.050* -++-+ -+--+ +---- ---+- ++ 136033. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1692945. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 686357. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 267325. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1403117. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 452665. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 363025. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 300401. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1286521. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 560201. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1507685. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ 1523709. 0.050 -0.966 0.881 1.020 0.050 -++-+ -+--+ +---- ---+- ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 37 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 85 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 0 0.280 - 0.300 5 0.300 - 0.320 0 0.320 - 0.340 15 0.340 - 0.360 1 0.360 - 0.380 1 0.380 - 0.400 0 0.400 - 0.420 3 0.420 - 0.440 0 0.440 - 0.460 5 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 2 0.520 - 0.540 1 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 1 0.600 - 9.999 99 256. Phase sets refined - best is code 1049361. with CFOM = 0.0497 0.5 seconds CPU time Tangent expanded to 497 out of 497 E greater than 1.200 Highest memory used = 2114 / 2905 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 12 GRID -2.778 -2 -2 2.778 2 2 E-Fourier for 2007src0078y in P2(1)/n Maximum = 273.84, minimum = -100.30 highest memory used = 8714 / 6176 0.0 seconds CPU time Peak list optimization RE = 0.205 for 14 surviving atoms and 497 E-values Highest memory used = 1529 / 4473 0.0 seconds CPU time E-Fourier for 2007src0078y in P2(1)/n Maximum = 283.75, minimum = -100.50 highest memory used = 8714 / 6176 0.0 seconds CPU time Peak list optimization RE = 0.198 for 14 surviving atoms and 497 E-values Highest memory used = 1529 / 4473 0.0 seconds CPU time E-Fourier for 2007src0078y in P2(1)/n Maximum = 299.12, minimum = -74.92 highest memory used = 8714 / 6176 0.0 seconds CPU time Molecule 1 Atom Peak x y z SOF Height Distances and Angles 1 299. 0.0005 0.0582 0.1715 1.000 Molecule 2 scale 0.923 inches = 2.345 cm per Angstrom 17 19 5 7 9 2 6 16 13 10 15 12 11 4 14 8 3 18 Atom Peak x y z SOF Height Distances and Angles 2 260. 0.0723 0.3296 0.7136 1.000 0.21 0 10 1.202 3 257. -0.2220 0.1919 0.9919 1.000 0.00 0 14 1.204 4 243. -0.0818 0.2657 0.8490 1.000 0.17 0 10 1.360 0 14 1.353 130.6 5 235. -0.1968 0.7122 0.9104 1.000 0.93 0 6 1.262 0 13 1.401 105.0 0 15 1.157 49.3 56.3 6 222. -0.1616 0.5780 0.8783 1.000 0.78 0 5 1.262 0 7 1.514 126.5 0 12 1.449 112.6 120.8 0 15 1.013 60.0 171.0 52.9 0 17 1.896 97.1 31.4 147.0 150.5 7 221. -0.0674 0.5396 0.7809 1.000 0.81 0 6 1.514 0 10 1.542 113.8 0 17 0.994 96.0 136.2 8 204. -0.3582 0.4796 1.1183 1.000 0.31 0 11 1.375 0 18 1.302 103.3 9 194. -0.3542 0.8197 1.0602 1.000 1.01 0 13 1.491 0 16 0.985 104.3 0 19 1.202 90.9 133.0 10 180. -0.0214 0.3666 0.7764 1.000 0.39 0 2 1.202 0 4 1.360 123.5 0 7 1.542 118.3 118.1 11 174. -0.2884 0.5357 1.0268 1.000 0.54 0 8 1.375 0 12 1.347 128.7 0 13 1.334 122.2 109.1 0 15 1.252 174.2 53.0 56.5 12 165. -0.2156 0.4560 0.9496 1.000 0.51 0 6 1.449 0 11 1.347 103.0 0 14 1.481 120.9 135.7 0 15 1.164 43.9 59.3 162.3 13 148. -0.2851 0.6870 1.0017 1.000 0.84 0 5 1.401 0 9 1.491 121.1 0 11 1.334 110.1 128.7 0 15 1.225 51.7 171.8 58.4 0 16 1.980 129.8 28.8 111.1 149.9 0 19 1.929 84.1 38.5 163.5 135.5 61.8 14 133. -0.1713 0.2916 0.9343 1.000 0.18 0 3 1.204 0 4 1.353 125.0 0 12 1.481 119.6 115.3 15 72. -0.2136 0.5914 0.9511 1.000 0.64 0 5 1.157 0 6 1.013 70.8 0 11 1.252 137.1 150.2 0 12 1.164 153.4 83.2 67.7 0 13 1.225 72.0 141.7 65.1 132.2 16 65. -0.3013 0.8152 1.1427 1.000 0.21 0 9 0.985 0 13 1.980 46.9 0 19 2.007 26.0 57.9 17 55. -0.0114 0.6411 0.7827 1.000 0.60 0 6 1.896 0 7 0.994 52.5 18 51. -0.4007 0.3394 1.0842 1.000 0.60 0 8 1.302 19 50. -0.3397 0.9038 0.9789 1.000 1.52 0 9 1.202 0 13 1.929 50.6 0 16 2.007 21.1 60.4 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0078y finished at 11:12:58 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++