++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 18:31:12 on 04-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh087 in P2(1)/c CELL 0.71073 14.0052 9.3488 7.8095 90.000 90.711 90.000 ZERR 4.00 0.0004 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 44 60 4 4 V = 1022.43 At vol = 19.7 F(000) = 384.0 mu = 0.07 mm-1 Max single Patterson vector = 30.5 cell wt = 708.96 rho = 1.151 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 0 1 0 -1 0 1 0 0 h k l F*F Sigma Why Rejected -1.00 0.00 1.00 2.71 0.28 Observed but should be systematically absent -1.00 0.00 1.00 3.46 0.46 Observed but should be systematically absent -1.00 0.00 -1.00 6.41 1.34 Observed but should be systematically absent 1.00 0.00 1.00 4.17 0.67 Observed but should be systematically absent 1.00 0.00 1.00 5.03 0.94 Observed but should be systematically absent 4.00 0.00 1.00 13.10 1.86 Observed but should be systematically absent 16220 Reflections read, of which 531 rejected Maximum h, k, l and 2-Theta = 18. 12. 10. 55.05 2341 Unique reflections, of which 2098 observed R(int) = 0.0378 R(sigma) = 0.0259 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 5. 16. 44. 64. 82. 102. 72. 88. 139. 174. 257. 376. 484. N(measured) 5. 16. 44. 64. 84. 103. 72. 90. 141. 181. 265. 410. 608. N(theory) 7. 17. 44. 64. 84. 103. 72. 90. 141. 181. 265. 410. 608. 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 = 5417 / 11705 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 628 544 466 396 333 279 233 199 166 140 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.048 1.042 0.975 1.005 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh087 in P2(1)/c 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 139 mtpr 40 mnqr 10 TREF np 256. nE 218 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -22 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 139 Reflections and 1120. unique TPR for phase annealing 218 Phases refined using 3431. unique TPR 267 Reflections and 4971. unique TPR for R(alpha) 0.0 seconds elapsed time 2197 Unique negative quartets found, 1434 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 3829 / 25679 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 2 4 2.744 0.89 8 0 4 2.294 0.27 10 6 0 3.108 0.45 -6 4 4 2.153 0.55 4 2 0 2.295 0.43 2 8 0 2.214 0.43 2 8 2 2.242 0.43 2 0 4 1.812 0.85 0 2 0 1.533 1.00 -4 4 6 2.244 0.43 -6 2 6 2.559 0.42 6 6 4 2.145 0.57 12 2 0 1.838 0.51 4 0 6 1.717 0.11 -6 2 2 1.881 0.54 -8 6 2 1.940 0.44 -8 6 4 2.034 0.44 2 2 4 1.560 0.61 2 2 0 1.419 -6 8 2 1.857 0.77 8 2 0 1.523 0.54 0 4 4 1.622 0.45 -2 6 2 1.284 0.47 -2 8 2 1.688 0.58 6 4 4 1.369 0.45 -2 0 2 1.210 0.36 6 8 2 1.773 0.45 4 8 2 1.368 0.50 12 4 0 1.218 0.49 -2 4 6 1.362 0.46 Expected value of Sigma-1 = 0.767 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 2 1 3.061 random phase -9 2 2 3.277 random phase 2 1 2 2.594 random phase 4 2 4 2.744 0 sigma-1 = 0.894 3 2 3 2.292 random phase 2 2 1 2.046 random phase 2 1 5 2.262 random phase 4 2 0 2.295 random phase -3 1 4 2.229 random phase 2 0 4 1.812 0 sigma-1 = 0.846 0 2 0 1.533 0 sigma-1 = 1.000 -3 6 1 2.077 random phase 3 2 4 2.084 random phase -3 3 5 2.063 random phase 4 0 6 1.717 180 sigma-1 = 0.111 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 274 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 7114 / 62844 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh087 in P2(1)/c Phase annealing cycle: 1 Beta = 0.06911 Ralpha 0.213 0.175 0.203 0.098 0.030 0.027 0.125 0.797 0.180 0.036 0.027 0.390 0.169 0.088 0.257 0.027 0.041 0.223 0.186 0.075 Nqual -0.313-0.321-0.205-0.167-0.682-0.768-0.070 0.017 0.069-0.690-0.885-0.180 0.117-0.508-0.027-0.690 0.130 0.423 0.307-0.710 Mabs 0.775 0.834 0.784 0.929 1.149 1.076 0.861 0.537 0.798 1.027 1.125 0.656 0.821 0.869 0.736 1.088 1.028 0.784 0.806 0.932 Phase annealing cycle: 2 Beta = 0.07678 Ralpha 0.113 0.091 0.131 0.034 0.039 0.039 0.061 0.484 0.151 0.039 0.033 0.323 0.111 0.060 0.157 0.039 0.047 0.102 0.120 0.039 Nqual -0.575-0.247-0.582-0.660-0.756-0.756-0.320-0.151-0.034-0.756-0.907-0.272-0.017-0.678-0.364-0.756-0.175 0.031 0.111-0.756 Mabs 0.933 0.947 0.902 1.144 1.201 1.201 1.055 0.627 0.851 1.201 1.170 0.699 0.933 1.006 0.846 1.201 1.125 0.948 0.912 1.201 Phase annealing cycle: 3 Beta = 0.08532 Ralpha 0.029 0.042 0.130 0.039 0.039 0.039 0.063 0.342 0.170 0.039 0.033 0.211 0.119 0.059 0.149 0.039 0.050 0.057 0.109 0.039 Nqual -0.876-0.322-0.640-0.756-0.756-0.756-0.313-0.171-0.027-0.756-0.907-0.315-0.020-0.696-0.368-0.756-0.019-0.212-0.002-0.756 Mabs 1.115 1.084 0.911 1.201 1.201 1.201 1.052 0.687 0.841 1.201 1.170 0.773 0.937 1.013 0.852 1.201 1.132 1.049 0.934 1.201 Phase annealing cycle: 4 Beta = 0.09480 Ralpha 0.033 0.044 0.068 0.039 0.039 0.039 0.062 0.241 0.140 0.039 0.033 0.161 0.114 0.056 0.157 0.039 0.049 0.043 0.111 0.039 Nqual -0.907-0.403-0.896-0.756-0.756-0.756-0.366-0.237-0.046-0.756-0.907-0.224-0.029-0.721-0.517-0.756-0.073-0.422-0.107-0.756 Mabs 1.170 1.098 0.976 1.201 1.201 1.201 1.053 0.755 0.869 1.201 1.170 0.834 0.943 1.022 0.840 1.201 1.130 1.087 0.940 1.201 Phase annealing cycle: 5 Beta = 0.10533 Ralpha 0.033 0.045 0.033 0.039 0.039 0.039 0.062 0.200 0.117 0.039 0.033 0.161 0.110 0.056 0.159 0.039 0.050 0.046 0.114 0.039 Nqual -0.907-0.440-0.907-0.756-0.756-0.756-0.366-0.315-0.012-0.756-0.907-0.346-0.035-0.721-0.339-0.756-0.021-0.432-0.006-0.756 Mabs 1.170 1.103 1.170 1.201 1.201 1.201 1.053 0.795 0.922 1.201 1.170 0.841 0.940 1.022 0.837 1.201 1.134 1.101 0.944 1.201 Phase annealing cycle: 6 Beta = 0.11703 Ralpha 0.033 0.047 0.033 0.039 0.039 0.039 0.062 0.190 0.115 0.039 0.033 0.156 0.113 0.056 0.164 0.039 0.050 0.045 0.117 0.039 Nqual -0.907-0.398-0.907-0.756-0.756-0.756-0.346-0.402-0.150-0.756-0.907-0.474-0.109-0.721-0.499-0.756-0.015-0.432 0.007-0.756 Mabs 1.170 1.105 1.170 1.201 1.201 1.201 1.055 0.801 0.940 1.201 1.170 0.847 0.938 1.022 0.832 1.201 1.132 1.100 0.940 1.201 Phase annealing cycle: 7 Beta = 0.13004 Ralpha 0.033 0.044 0.033 0.039 0.039 0.039 0.062 0.171 0.116 0.039 0.033 0.144 0.119 0.056 0.168 0.039 0.050 0.044 0.121 0.039 Nqual -0.907-0.402-0.907-0.756-0.756-0.756-0.346-0.496-0.144-0.756-0.907-0.357-0.563-0.721-0.466-0.756-0.030-0.459-0.034-0.756 Mabs 1.170 1.100 1.170 1.201 1.201 1.201 1.055 0.814 0.935 1.201 1.170 0.854 0.947 1.022 0.836 1.201 1.130 1.098 0.936 1.201 Phase annealing cycle: 8 Beta = 0.14448 Ralpha 0.033 0.044 0.033 0.039 0.039 0.039 0.062 0.165 0.111 0.039 0.033 0.144 0.034 0.056 0.151 0.039 0.049 0.045 0.113 0.039 Nqual -0.907-0.413-0.907-0.756-0.756-0.756-0.346-0.352-0.022-0.756-0.907-0.357-0.760-0.721-0.244-0.756-0.073-0.443-0.027-0.756 Mabs 1.170 1.103 1.170 1.201 1.201 1.201 1.055 0.828 0.940 1.201 1.170 0.854 1.175 1.022 0.855 1.201 1.130 1.102 0.937 1.201 Phase annealing cycle: 9 Beta = 0.16054 Ralpha 0.033 0.045 0.033 0.039 0.039 0.039 0.062 0.155 0.108 0.039 0.033 0.144 0.039 0.056 0.149 0.039 0.050 0.045 0.114 0.039 Nqual -0.907-0.435-0.907-0.756-0.756-0.756-0.346-0.143-0.012-0.756-0.907-0.355-0.756-0.721-0.365-0.756-0.018-0.440-0.013-0.756 Mabs 1.170 1.101 1.170 1.201 1.201 1.201 1.055 0.839 0.942 1.201 1.170 0.854 1.201 1.022 0.852 1.201 1.134 1.103 0.939 1.201 Phase annealing cycle: 10 Beta = 0.17838 Ralpha 0.033 0.045 0.033 0.039 0.039 0.039 0.062 0.147 0.115 0.039 0.033 0.145 0.039 0.056 0.144 0.039 0.050 0.046 0.114 0.039 Nqual -0.907-0.443-0.907-0.756-0.756-0.756-0.346-0.115-0.112-0.756-0.907-0.338-0.756-0.721-0.357-0.756 0.019-0.418-0.029-0.756 Mabs 1.170 1.102 1.170 1.201 1.201 1.201 1.055 0.850 0.942 1.201 1.170 0.852 1.201 1.022 0.854 1.201 1.135 1.104 0.943 1.201 Phase refinement cycle: 1 Ralpha 0.114 0.213 0.114 0.099 0.099 0.099 0.279 0.796 0.501 0.099 0.114 0.798 0.099 0.315 0.798 0.099 0.189 0.213 0.503 0.099 Nqual -0.931-0.543-0.931-0.822-0.822-0.822-0.341-0.091-0.036-0.822-0.931-0.343-0.822-0.604-0.343-0.822-0.178-0.543-0.011-0.822 Mabs 0.791 0.731 0.791 0.811 0.811 0.811 0.700 0.534 0.613 0.811 0.791 0.533 0.811 0.674 0.533 0.811 0.752 0.731 0.612 0.811 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 810089. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1953293. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1377857. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 597829. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 891993. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 265661. 0.105 -0.498 0.642 0.949 0.310 +++++ ---++ +---- +--++ --++- ----+ 1328305. 0.365 -0.264 0.287 0.684 0.837 -++-- ++-++ ---+- ----+ ++--+ ++--+ 350069. 0.190 -0.665 0.716 0.826 0.271 --++- ++++- +-+-- -++-+ +---- ---+- 1750345. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 363117. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1815585. 0.393 -0.617 0.308 0.662 0.504 -+-+- ++-+- +-+++ ++--+ ----+ ++-+- 689317. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1349433. 0.110 -0.741 0.630 0.906 0.154 +-++- --+++ +--++ +-++- ++--+ -+--- 455709. 0.393 -0.617 0.308 0.662 0.504 -+-+- ++-+- +-+++ ++--+ ----+ ++-+- 181393. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 906965. 0.074 -0.609 0.464 1.016 0.190 ++--+ ++-++ -+-+- +---+ ++++- ++--- 340521. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1702605. 0.190 -0.665 0.716 0.826 0.271 --++- ++++- +-+-- -++-+ +---- ---+- 124417. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 622085. 0.313 -0.709 0.673 0.707 0.371 ----+ ++++- --+-+ +-+-+ -++++ +-+-- 1013273. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 872061. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 166001. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 830005. 0.330 -0.335 0.551 0.693 0.708 --+++ ++++- +-+-- -++-- +-+-+ +--++ 2052873. 0.074 -0.609 0.464 1.016 0.190 ++--+ ++-++ -+-+- +---+ ++++- ++--- 1875757. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 990177. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 756581. 0.123 -0.824 0.598 0.888 0.139 ++--+ ---+- --+-+ -+-+- +-++- +--+- 1685753. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 40157. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 200785. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1518025. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1995085. 0.123 -0.824 0.598 0.888 0.139 ++--+ ---+- --+-+ -+-+- +-++- +--+- 1131949. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1484681. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 469885. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 351505. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1921125. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1586817. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 384225. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1135797. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1009445. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 984441. 0.074 -0.609 0.464 1.016 0.190 ++--+ ++-++ -+-+- +---+ ++++- ++--- 93977. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1035749. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1013441. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 252273. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1208605. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 905613. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 665409. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 718581. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1742241. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 874349. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1229893. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 783749. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1206709. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1499633. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 289529. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1773469. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 82133. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 296533. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1227053. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1839241. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1305297. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 360909. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 252549. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 2060581. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 603709. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 807901. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1073433. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 412661. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1308801. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1379909. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1335213. 0.074 -0.609 0.464 1.016 0.190 ++--+ ++-++ -+-+- +---+ ++++- ++--- 1720081. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1323157. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1182877. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2058549. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 844345. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 266077. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1802345. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1140665. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 875033. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 773577. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1889069. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2073941. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 904305. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 752045. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1228397. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1092493. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 360469. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1223541. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 785089. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1923401. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1978385. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 937449. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1358369. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1643025. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1046009. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1539201. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1529965. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1013449. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1810109. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 712929. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 156957. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1199129. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 953197. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1559293. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 305993. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 380665. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1948605. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 858777. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 873013. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 349205. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 812129. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 170761. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 733881. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 538237. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 853805. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1746025. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 323073. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 746585. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 149317. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1525341. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 84437. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1874849. 0.031 -0.979 0.786 1.102 0.031* +---- +++++ -+--+ +-+-- ----- ----+ 1049361. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1340501. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2055245. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1887617. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1161201. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 446637. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 226909. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1134545. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1478421. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1100649. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1308941. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 253249. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 39769. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 198845. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 994225. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 776821. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1786953. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 633633. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1609501. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 1756049. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 502817. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 997577. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2084665. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1467917. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1205885. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 2034717. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1668925. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1106961. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 355657. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1778285. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1725957. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 416933. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 800557. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 241177. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1225949. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 391669. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 90533. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1523493. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 381709. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 267325. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1214705. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 76117. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 892565. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2057173. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 338589. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1336625. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1294081. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 574509. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1692945. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1334633. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 894745. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 975337. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1056773. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 198173. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 282357. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1425845. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 187989. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 282309. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 2091693. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 766269. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1872789. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 251573. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1656409. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 429953. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1896577. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1632849. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1314753. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 657081. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 255557. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 266317. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1526053. 0.067 -0.887 0.371 0.984 0.071 +++++ ++-+- +++++ -+--- -+++- ++-++ 420829. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1157341. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1670549. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1972193. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 346197. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1148721. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2095349. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 825625. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 765197. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 170633. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1331585. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1770377. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1882673. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1241433. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1769501. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 491881. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 742181. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 898941. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 226253. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1716365. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1326181. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1104097. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 97617. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 795965. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 464681. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1991045. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1348545. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 830837. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1044669. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 90077. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1473817. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 950901. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1077629. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 29825. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1980181. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 532521. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1193. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1234889. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 1758657. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 1719945. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 5965. 0.031 -0.979 0.786 1.102 0.031 +---- +++++ -+--+ +-+-- ----- ----+ 703853. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- 2041553. 0.046 -0.944 0.875 1.120 0.046 +-++- ++++- +++-- -++-+ +---- ---+- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 109 0.040 - 0.060 103 0.060 - 0.080 14 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 3 0.140 - 0.160 3 0.160 - 0.180 0 0.180 - 0.200 7 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 4 0.280 - 0.300 0 0.300 - 0.320 3 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 1 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 3 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 6 256. Phase sets refined - best is code 1874849. with CFOM = 0.0309 0.3 seconds elapsed time Tangent expanded to 628 out of 628 E greater than 1.200 Highest memory used = 2638 / 3610 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 3 11 GRID -3.125 -2 -2 3.125 2 2 E-Fourier for 2008lsh087 in P2(1)/c Maximum = 276.28, minimum = -67.49 highest memory used = 8738 / 7407 0.0 seconds elapsed time Peak list optimization RE = 0.174 for 13 surviving atoms and 628 E-values Highest memory used = 1553 / 5652 0.0 seconds elapsed time E-Fourier for 2008lsh087 in P2(1)/c Maximum = 281.21, minimum = -80.50 highest memory used = 8738 / 7407 0.0 seconds elapsed time Peak list optimization RE = 0.171 for 13 surviving atoms and 628 E-values Highest memory used = 1553 / 5652 0.0 seconds elapsed time E-Fourier for 2008lsh087 in P2(1)/c Maximum = 286.70, minimum = -61.95 highest memory used = 8738 / 7407 0.0 seconds elapsed time Molecule 1 scale 0.877 inches = 2.227 cm per Angstrom 8 2 21 18 6 17 17 2 1 20 5 18 21 14 10 4 7 3 15 11 16 19 9 12 13 22 22 19 Atom Peak x y z SOF Height Distances and Angles 1 287. 0.5564 0.9656 0.2066 1.000 0.58 0 5 1.407 0 6 1.363 128.7 0 17 0.979 116.9 113.8 0 18 1.937 140.7 31.4 90.1 0 21 1.954 34.4 107.5 122.7 107.5 2 275. 0.4879 0.7470 0.1663 1.000 0.82 0 6 1.210 0 18 1.885 30.9 2 17 1.905 137.1 131.5 3 257. 0.7425 0.8379 -0.0943 1.000 0.97 0 4 1.360 0 11 1.342 121.5 4 245. 0.6606 0.8391 -0.0025 1.000 0.93 0 3 1.360 0 5 1.438 120.2 0 14 1.127 130.6 109.1 0 21 1.173 115.9 49.6 97.0 5 245. 0.6415 0.9546 0.1137 1.000 0.59 0 1 1.407 0 4 1.438 123.1 0 10 1.380 120.1 116.8 0 21 1.122 100.6 52.8 115.9 6 229. 0.4847 0.8679 0.2215 1.000 0.74 0 1 1.363 0 2 1.210 124.4 0 8 1.523 114.1 121.2 0 17 1.973 27.0 151.3 87.4 0 18 1.051 106.0 112.8 49.8 86.2 7 213. 0.7967 1.0527 0.0388 1.000 0.27 0 10 1.406 0 11 1.386 117.8 0 15 1.020 131.9 110.1 8 205. 0.4020 0.9180 0.3309 1.000 0.70 0 6 1.523 0 18 1.165 43.5 9 204. 0.8986 0.9514 -0.1915 1.000 0.80 0 11 1.564 0 12 1.583 109.1 0 13 1.537 112.7 108.9 0 16 1.987 93.6 31.5 140.1 10 191. 0.7119 1.0567 0.1333 1.000 0.24 0 5 1.380 0 7 1.406 122.0 0 20 1.101 125.0 111.5 11 187. 0.8084 0.9413 -0.0762 1.000 0.66 0 3 1.342 0 7 1.386 121.5 0 9 1.564 122.8 115.5 0 15 1.984 150.2 28.9 87.0 12 180. 0.8678 1.0098 -0.3742 1.000 2.14 0 9 1.583 0 16 1.044 96.1 13 139. 0.9491 0.8067 -0.2133 1.000 0.36 0 9 1.537 0 22 1.877 140.5 14 60. 0.6012 0.7582 0.0051 1.000 1.09 0 4 1.127 0 21 1.723 42.5 15 59. 0.8567 1.1145 0.0433 1.000 0.00 0 7 1.020 0 11 1.984 41.0 0 19 1.750 138.9 99.5 16 50. 0.8452 1.1102 -0.3322 1.000 2.22 0 9 1.987 0 12 1.044 52.4 17 46. 0.5410 1.0596 0.2538 1.000 0.57 0 1 0.979 0 6 1.973 39.2 1 2 1.905 176.9 142.3 18 43. 0.4216 0.9215 0.1864 1.000 1.42 0 1 1.937 0 2 1.885 73.1 0 6 1.051 42.5 36.3 0 8 1.165 99.7 100.3 86.7 5 21 1.890 98.4 130.7 135.1 128.9 19 42. 0.9567 1.1504 -0.0819 1.000 0.19 0 15 1.750 6 22 2.010 160.2 20 42. 0.7028 1.1604 0.1978 1.000 0.11 0 10 1.101 21 41. 0.6122 0.9405 -0.0195 1.000 1.50 0 1 1.954 0 4 1.173 103.4 0 5 1.122 45.1 77.6 0 14 1.723 88.9 40.5 92.5 3 18 1.890 116.2 140.3 130.2 136.9 22 40. 0.9236 0.6185 -0.2840 1.000 0.58 0 13 1.877 4 19 2.010 81.8 Atom Code x y z Height Symmetry transformation 2 1 0.5121 1.2470 0.3337 0.62 1.0000-X 0.5000+Y 0.5000-Z 17 2 0.4590 0.5596 0.2462 0.19 1.0000-X -0.5000+Y 0.5000-Z 18 3 0.5784 1.0785 -0.1864 2.91 1.0000-X 2.0000-Y 0.0000-Z 19 4 1.0433 0.6504 -0.4181 0.70 2.0000-X -0.5000+Y -0.5000-Z 21 5 0.3878 1.0595 0.0195 2.83 1.0000-X 2.0000-Y 0.0000-Z 22 6 1.0764 1.1185 -0.2160 0.19 2.0000-X 0.5000+Y -0.5000-Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 18:31:13 Total elapsed time: 0.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++