++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 12:10:42 on 12-Jan-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009sjc0001 in P2(1)/c CELL 0.71073 3.7477 10.0209 12.8933 90.000 91.718 90.000 ZERR 1.00 0.0001 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 14 14 4 2 V = 483.99 At vol = 24.2 F(000) = 142.0 mu = 0.06 mm-1 Max single Patterson vector = 75.9 cell wt = 270.29 rho = 0.927 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 -1.00 0.00 -1.00 10.57 1.58 Observed but should be systematically absent 1.00 0.00 1.00 11.71 1.86 Observed but should be systematically absent -1.00 0.00 -1.00 9.64 2.10 Observed but should be systematically absent 1.00 0.00 1.00 12.88 1.33 Observed but should be systematically absent -1.00 0.00 -1.00 9.64 2.24 Observed but should be systematically absent 1.00 0.00 1.00 14.13 2.26 Observed but should be systematically absent 1.00 0.00 1.00 11.25 0.85 Observed but should be systematically absent 1.00 0.00 1.00 11.72 2.44 Observed but should be systematically absent 0.00 0.00 3.00 3.88 0.93 Observed but should be systematically absent 12485 Reflections read, of which 458 rejected Maximum h, k, l and 2-Theta = 4. 13. 16. 55.10 1107 Unique reflections, of which 1072 observed R(int) = 0.0375 R(sigma) = 0.0244 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. 5. 21. 29. 45. 46. 35. 43. 63. 94. 121. 183. 283. N(measured) 3. 5. 21. 29. 45. 46. 35. 43. 63. 94. 121. 186. 302. N(theory) 4. 5. 21. 29. 45. 46. 35. 43. 63. 94. 121. 186. 302. 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 = 2268 / 5535 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 275 239 201 167 139 122 110 96 83 73 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.995 1.007 0.864 1.040 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2009sjc0001 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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 116 mtpr 40 mnqr 10 TREF np 256. nE 173 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -13 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 116 Reflections and 1122. unique TPR for phase annealing 129 Phases refined using 1347. unique TPR 129 Reflections and 1347. unique TPR for R(alpha) 0.0 seconds elapsed time 655 Unique negative quartets found, 655 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 1993 / 15411 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 2 2.948 0.92 0 2 12 3.013 0.51 0 8 2 2.610 0.90 -2 4 8 2.587 0.41 2 8 0 2.384 0.82 0 2 8 1.961 0.40 -2 0 4 1.598 0.73 -2 2 10 1.867 0.49 0 6 10 1.423 0.60 -2 4 6 1.460 0.46 0 4 2 1.257 0.56 2 6 0 1.424 0.55 0 0 6 1.360 0.80 2 4 4 1.231 0.44 0 4 10 1.245 0.48 0 4 4 1.201 0.44 2 6 4 1.357 0.55 -2 8 2 1.426 0.49 2 0 0 1.243 0.98 2 4 6 1.424 0.43 Expected value of Sigma-1 = 0.660 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 0 2 2.948 0 sigma-1 = 0.917 0 7 3 2.726 random phase 2 3 2 2.651 random phase 1 5 3 2.539 random phase -1 3 9 2.481 random phase 0 8 2 2.610 0 sigma-1 = 0.896 0 4 1 2.171 random phase 2 1 4 2.593 random phase 2 8 0 2.384 0 sigma-1 = 0.817 -1 4 7 2.172 random phase 0 2 1 1.341 random phase 1 2 1 1.338 random phase 0 9 1 1.823 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 261 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5472 / 39919 0.0 seconds elapsed time STRUCTURE SOLUTION for 2009sjc0001 in P2(1)/c Phase annealing cycle: 1 Beta = 0.06293 Ralpha 0.081 0.183 0.326 0.343 0.213 0.356 0.265 1.047 0.460 0.608 0.140 0.506 0.326 0.357 0.287 0.874 0.151 0.263 0.167 0.361 Nqual -0.936 0.026-0.049-0.050 0.382-0.180 0.291 0.321 0.311-0.909 0.155-0.577 0.457-0.491 0.453-0.003 0.080-0.165 0.081-0.161 Mabs 0.883 0.776 0.693 0.691 0.761 0.667 0.738 0.492 0.631 0.585 0.841 0.614 0.688 0.677 0.707 0.520 0.812 0.718 0.789 0.678 Phase annealing cycle: 2 Beta = 0.06992 Ralpha 0.025 0.142 0.323 0.336 0.152 0.257 0.271 0.901 0.316 0.544 0.139 0.546 0.295 0.215 0.280 0.761 0.148 0.172 0.146 0.284 Nqual -0.984 0.110-0.424-0.060-0.118-0.340 0.265-0.329 0.005-0.869 0.038-0.791-0.030-0.697-0.143-0.061-0.216-0.499-0.225-0.035 Mabs 1.101 0.839 0.698 0.693 0.836 0.733 0.733 0.517 0.701 0.610 0.852 0.606 0.710 0.761 0.718 0.543 0.833 0.797 0.833 0.712 Phase annealing cycle: 3 Beta = 0.07769 Ralpha 0.025 0.148 0.357 0.345 0.153 0.203 0.264 0.864 0.278 0.551 0.142 0.537 0.301 0.166 0.342 0.747 0.153 0.169 0.140 0.289 Nqual -0.984-0.196-0.557-0.197-0.116-0.347 0.100-0.443 0.061-0.848-0.090-0.815-0.151-0.393-0.486-0.604-0.045-0.460 0.005-0.196 Mabs 1.101 0.825 0.679 0.690 0.832 0.776 0.737 0.524 0.727 0.608 0.839 0.613 0.716 0.800 0.680 0.547 0.833 0.812 0.846 0.716 Phase annealing cycle: 4 Beta = 0.08632 Ralpha 0.025 0.147 0.341 0.330 0.151 0.189 0.304 0.917 0.194 0.534 0.137 0.511 0.290 0.149 0.319 0.590 0.151 0.166 0.128 0.266 Nqual -0.984-0.224-0.482-0.172-0.085-0.266-0.003-0.520-0.047-0.877-0.046-0.809-0.198-0.294-0.499-0.655-0.234-0.500 0.039-0.215 Mabs 1.101 0.825 0.690 0.698 0.832 0.791 0.713 0.514 0.787 0.611 0.852 0.622 0.711 0.826 0.690 0.590 0.824 0.811 0.854 0.723 Phase annealing cycle: 5 Beta = 0.09591 Ralpha 0.025 0.142 0.303 0.326 0.167 0.182 0.289 0.822 0.140 0.360 0.135 0.513 0.257 0.147 0.301 0.271 0.156 0.155 0.128 0.268 Nqual -0.984-0.115-0.181-0.175-0.360-0.186-0.090-0.680 0.037-0.801 0.092-0.822-0.085-0.245-0.435-0.588-0.302-0.490-0.009-0.174 Mabs 1.101 0.832 0.713 0.700 0.813 0.800 0.722 0.534 0.853 0.675 0.859 0.621 0.731 0.822 0.698 0.722 0.815 0.808 0.848 0.719 Phase annealing cycle: 6 Beta = 0.10657 Ralpha 0.025 0.149 0.327 0.283 0.151 0.191 0.301 0.155 0.137 0.311 0.145 0.514 0.252 0.143 0.306 0.170 0.157 0.148 0.131 0.266 Nqual -0.984-0.272-0.316-0.024-0.214-0.189-0.190-0.941 0.037-0.779-0.136-0.816-0.162-0.201-0.400-0.544-0.274-0.365-0.033-0.138 Mabs 1.101 0.821 0.697 0.732 0.824 0.791 0.711 0.801 0.845 0.704 0.841 0.621 0.740 0.831 0.699 0.803 0.817 0.838 0.845 0.726 Phase annealing cycle: 7 Beta = 0.11841 Ralpha 0.025 0.145 0.310 0.269 0.153 0.193 0.290 0.025 0.139 0.290 0.142 0.513 0.260 0.145 0.298 0.147 0.153 0.153 0.147 0.241 Nqual -0.984-0.224-0.334-0.203-0.218-0.172-0.135-0.984-0.074-0.737-0.177-0.817-0.181-0.175-0.432-0.418-0.266-0.378-0.237-0.169 Mabs 1.101 0.833 0.703 0.738 0.824 0.788 0.724 1.101 0.841 0.721 0.846 0.621 0.733 0.831 0.700 0.836 0.823 0.834 0.833 0.736 Phase annealing cycle: 8 Beta = 0.13157 Ralpha 0.025 0.142 0.288 0.224 0.153 0.184 0.274 0.025 0.126 0.265 0.136 0.516 0.251 0.151 0.299 0.149 0.145 0.148 0.137 0.286 Nqual -0.984-0.211-0.254-0.154-0.218-0.169-0.063-0.984 0.089-0.721 0.085-0.819-0.133-0.267-0.400-0.378-0.260-0.388 0.020-0.235 Mabs 1.101 0.838 0.712 0.757 0.824 0.797 0.737 1.101 0.860 0.739 0.858 0.620 0.740 0.823 0.700 0.835 0.826 0.842 0.850 0.713 Phase annealing cycle: 9 Beta = 0.14618 Ralpha 0.025 0.140 0.281 0.227 0.148 0.184 0.282 0.025 0.143 0.239 0.145 0.531 0.261 0.147 0.295 0.151 0.143 0.150 0.146 0.266 Nqual -0.984-0.115-0.209-0.220-0.232-0.169-0.105-0.984-0.243-0.661-0.142-0.810-0.199-0.269-0.413-0.407-0.347-0.365-0.162-0.138 Mabs 1.101 0.840 0.717 0.757 0.827 0.797 0.727 1.101 0.834 0.755 0.840 0.614 0.733 0.823 0.701 0.835 0.830 0.841 0.835 0.726 Phase annealing cycle: 10 Beta = 0.16243 Ralpha 0.025 0.137 0.290 0.219 0.143 0.184 0.277 0.025 0.144 0.251 0.145 0.511 0.264 0.141 0.291 0.151 0.148 0.151 0.144 0.247 Nqual -0.984-0.173-0.279-0.173-0.293-0.169-0.079-0.984-0.269-0.677-0.136-0.817-0.256-0.145-0.373-0.407-0.053-0.373-0.138-0.190 Mabs 1.101 0.835 0.713 0.760 0.832 0.797 0.737 1.101 0.829 0.749 0.841 0.622 0.729 0.835 0.705 0.835 0.835 0.836 0.836 0.734 Phase refinement cycle: 1 Ralpha 0.022 0.178 0.401 0.265 0.194 0.225 0.346 0.022 0.168 0.329 0.185 0.626 0.338 0.177 0.359 0.187 0.189 0.182 0.183 0.339 Nqual -0.988-0.226-0.333-0.069-0.384-0.200-0.085-0.988-0.114-0.694-0.314-0.776-0.269-0.244-0.388-0.463-0.320-0.360-0.242-0.130 Mabs 1.027 0.787 0.651 0.716 0.769 0.747 0.685 1.027 0.791 0.693 0.785 0.582 0.679 0.787 0.663 0.777 0.771 0.784 0.782 0.676 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 810089. 0.139 -0.434 0.028 0.833 0.406 +-+-+ ----- ++-+- ++--+ 1953293. 0.282 -0.201 -0.011 0.717 0.842 +++++ --+-+ ----+ -+--- 1377857. 0.235 -0.275 0.225 0.741 0.691 +++++ --+++ -++-+ ----- 597829. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 891993. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 265661. 0.280 -0.163 0.785 0.730 0.898 +++++ -++++ +-+++ +++++ 1328305. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 350069. 0.142 -0.348 0.251 0.835 0.504 +++++ +++++ +++++ +++-+ 1750345. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 363117. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1815585. 0.507 -0.880 0.413 0.621 0.512 +-+++ +---+ ----+ ---+- 689317. 0.270 -0.131 -0.011 0.728 0.940 +++++ --+-+ ----+ -+--- 1349433. 0.140 -0.389 0.208 0.838 0.454 +-+-+ ----- ++++- ++--+ 455709. 0.299 -0.264 -0.007 0.708 0.770 +++++ ----+ ----+ -+--- 181393. 0.156 -0.551 0.222 0.827 0.315 +--+- ++--- -++-+ +--++ 906965. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 340521. 0.160 -0.383 0.221 0.826 0.481 ++-+- +++-- -++-+ +--++ 1702605. 0.149 -0.366 0.251 0.830 0.490 +++++ +++++ +++++ +++-+ 124417. 0.264 -0.165 0.044 0.724 0.880 +++++ --+++ ----+ -+--- 622085. 0.235 -0.275 0.225 0.741 0.691 +++++ --+++ -++-+ ----- 1013273. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 872061. 0.168 -0.466 0.053 0.822 0.403 ++--- --+++ -+--- +-+++ 166001. 0.149 -0.473 0.251 0.816 0.376 +++++ +++++ +++++ +++-+ 830005. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 2052873. 0.181 -0.677 0.208 0.789 0.255 +-+-+ ----- ++++- ++--+ 1875757. 0.463 -0.857 0.114 0.632 0.471 +-+++ +---+ -++-+ ----- 990177. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 756581. 0.153 -0.431 0.071 0.829 0.422 +++++ +++++ ++-++ +++-+ 1685753. 0.153 -0.431 0.071 0.829 0.422 +++++ +++++ ++-++ +++-+ 40157. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 200785. 0.383 -0.442 0.696 0.658 0.641 +-+-+ ++++- ----- -+++- 303605. 0.139 -0.313 0.251 0.844 0.545 +++++ +++++ +++++ +++-+ 1013441. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 15369. 0.312 -0.316 0.785 0.701 0.714 +++++ -++++ +-+++ +++++ 351505. 0.154 -0.483 0.251 0.817 0.373 +++++ +++++ +++++ +++-+ 70301. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 1890781. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1261365. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 984441. 0.143 -0.497 0.028 0.834 0.348 +-+-+ ----- ++-+- ++--+ 1696517. 0.252 -0.034 0.224 0.728 1.091 +++++ --+++ --+-+ -+--- 2017025. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1586817. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1921125. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1465441. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1904881. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1642629. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1131949. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1452657. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1874237. 0.255 0.042 -0.011 0.738 1.239 +++++ --+-+ ----+ -+--- 719357. 0.149 -0.473 0.251 0.816 0.376 +++++ +++++ +++++ +++-+ 664841. 0.154 -0.483 0.251 0.817 0.373 +++++ +++++ +++++ +++-+ 600553. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1315557. 0.305 -0.815 -0.115 0.718 0.323 +++++ +-+++ -+-++ +-+-+ 1968253. 0.234 -0.161 0.199 0.744 0.857 +++++ --+++ --+-+ ----- 982577. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 1742241. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 874349. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1229893. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 296533. 0.132 -0.245 0.208 0.859 0.629 +-+-+ ----- ++++- ++--+ 82133. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1316197. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 286329. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1940961. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1305297. 0.311 -0.278 0.785 0.703 0.763 +++++ -++++ +-+++ +++++ 844345. 0.447 -0.280 -0.070 0.633 0.897 +-+++ +---+ -+--+ --+-- 686473. 0.149 -0.473 0.251 0.816 0.376 +++++ +++++ +++++ +++-+ 27421. 0.310 -0.807 0.791 0.716 0.331 +-+-+ ++--- -++-- --+++ 462425. 0.260 -0.830 0.183 0.743 0.274 +-+-+ ----- ++++- +---+ 1379909. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 1132077. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1250977. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 1914297. 0.149 -0.473 0.251 0.816 0.376 +++++ +++++ +++++ +++-+ 701985. 0.133 -0.206 0.208 0.861 0.687 +-+-+ ----- ++++- ++--+ 1534273. 0.133 -0.206 0.208 0.861 0.687 +-+-+ ----- ++++- ++--+ 140397. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 943293. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1175145. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 2058549. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 137105. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 865945. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 1796609. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 1092493. 0.214 -0.412 0.800 0.763 0.503 +-+-+ ++--- --+-- --++- 190493. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 1981097. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 677105. 0.235 -0.275 0.225 0.741 0.691 +++++ --+++ -++-+ ----- 49029. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1475005. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 742953. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 228133. 0.132 -0.245 0.208 0.859 0.629 +-+-+ ----- ++++- ++--+ 1923401. 0.139 -0.434 0.028 0.833 0.406 +-+-+ ----- ++-+- ++--+ 1228397. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 245145. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1233725. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 152157. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 773577. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1868361. 0.154 -0.483 0.251 0.817 0.373 +++++ +++++ +++++ +++-+ 1404549. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1233589. 0.503 -0.881 0.153 0.617 0.507 +-+++ ----+ --+-- ----- 389721. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 367553. 0.272 -0.728 -0.085 0.736 0.321 +++++ +-+++ -+-++ ++--+ 65721. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1643025. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 2023965. 0.154 -0.483 0.251 0.817 0.373 +++++ +++++ +++++ +++-+ 1371917. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1977345. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1738413. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1445781. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 572853. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1731217. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 500389. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1954381. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1428857. 0.252 -0.034 0.224 0.728 1.091 +++++ --+++ --+-+ -+--- 414597. 0.149 -0.426 0.251 0.830 0.424 +++++ +++++ +++++ +++-+ 1277653. 0.139 -0.434 0.028 0.833 0.406 +-+-+ ----- ++-+- ++--+ 1976317. 0.143 -0.398 0.208 0.840 0.448 +-+-+ ----- ++++- ++--+ 1868025. 0.154 -0.483 0.251 0.817 0.373 +++++ +++++ +++++ +++-+ 1204109. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 985637. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1826241. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1335249. 0.027 -0.996 0.378 1.102 0.027* +---- ++-++ +-++- -+-+- 1048733. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 149317. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1803557. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1231117. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1843145. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 422541. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 746585. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1340501. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 411049. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 446637. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1303673. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1134545. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 253249. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1160761. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1503481. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 333785. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 66757. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 887449. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1879221. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 843181. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1342605. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 894745. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 178949. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 282309. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1425845. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 760021. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1814993. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 174825. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 2012945. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 825625. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 2095349. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1670549. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 1730985. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 841765. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 219233. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1865169. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1312233. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 343273. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 937237. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1998901. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 301537. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 91449. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1238641. 0.027 -0.996 0.378 1.102 0.027 +---- ++-++ +-++- -+-+- 532521. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 2057033. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1772173. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- 1094177. 0.039 -0.971 0.027 1.081 0.039 ++-+- --+-- +--++ -+++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 84 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 2 0.260 - 0.280 1 0.280 - 0.300 0 0.300 - 0.320 5 0.320 - 0.340 11 0.340 - 0.360 2 0.360 - 0.380 16 0.380 - 0.400 0 0.400 - 0.420 8 0.420 - 0.440 14 0.440 - 0.460 40 0.460 - 0.480 2 0.480 - 0.500 2 0.500 - 0.520 20 0.520 - 0.540 1 0.540 - 0.560 2 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 46 256. Phase sets refined - best is code 1335249. with CFOM = 0.0268 0.2 seconds elapsed time Tangent expanded to 275 out of 275 E greater than 1.200 Highest memory used = 1226 / 1327 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 11 GRID -6.250 -2 -1 6.250 2 1 E-Fourier for 2009sjc0001 in P2(1)/c Maximum = 363.07, minimum = -89.39 highest memory used = 8666 / 6372 0.0 seconds elapsed time Peak list optimization RE = 0.212 for 8 surviving atoms and 275 E-values Highest memory used = 1481 / 2475 0.0 seconds elapsed time E-Fourier for 2009sjc0001 in P2(1)/c Maximum = 374.30, minimum = -100.34 highest memory used = 8666 / 6372 0.0 seconds elapsed time Peak list optimization RE = 0.210 for 8 surviving atoms and 275 E-values Highest memory used = 1481 / 2475 0.0 seconds elapsed time E-Fourier for 2009sjc0001 in P2(1)/c Maximum = 369.49, minimum = -81.19 highest memory used = 8666 / 6372 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 10 13 6 8 2 7 3 5 11 12 1 4 12 4 12 11 7 Atom Peak x y z SOF Height Distances and Angles 1 369. 0.1631 0.4675 0.3726 1.000 1.39 0 2 1.336 0 4 1.325 116.0 0 12 2.006 134.8 71.5 2 319. 0.2092 0.3622 0.3108 1.000 1.56 0 1 1.336 0 5 1.463 114.2 0 6 1.370 126.4 119.4 3 318. 0.4920 0.4182 0.1325 1.000 1.58 0 5 1.159 4 311. 0.0258 0.4418 0.4639 1.000 1.39 0 1 1.325 0 7 1.398 122.8 0 12 2.023 70.1 133.9 1 4 1.507 117.3 119.8 66.1 4 12 1.972 134.5 70.6 135.7 69.7 5 12 2.020 85.1 96.6 37.5 86.1 139.7 5 309. 0.3695 0.3944 0.2118 1.000 1.58 0 2 1.463 0 3 1.159 178.7 6 294. 0.1222 0.2325 0.3321 1.000 1.72 0 2 1.370 0 8 1.408 116.8 0 10 1.784 118.6 43.6 7 289. -0.0593 0.3128 0.4962 1.000 1.60 0 4 1.398 0 8 1.374 119.9 0 11 1.108 119.1 120.7 0 13 1.832 142.6 41.4 85.9 4 12 2.004 68.2 131.2 68.8 100.3 8 267. -0.0271 0.2073 0.4291 1.000 1.71 0 6 1.408 0 7 1.374 117.8 0 10 1.237 84.6 107.6 0 13 1.212 134.6 90.0 51.6 10 78. -0.3116 0.1974 0.3786 1.000 0.57 0 6 1.784 0 8 1.237 51.8 0 13 1.067 113.7 63.0 11 76. -0.1767 0.2987 0.5733 1.000 1.58 0 7 1.108 4 12 1.908 78.4 12 75. 0.4619 0.5594 0.4827 1.000 2.61 0 1 2.006 0 4 2.023 38.4 1 4 1.972 75.0 44.3 2 7 2.004 89.0 77.3 41.2 3 11 1.908 77.3 87.0 67.8 32.8 5 12 1.301 86.3 71.1 94.0 134.2 158.0 13 72. -0.3097 0.1632 0.4570 1.000 1.01 0 7 1.832 0 8 1.212 48.6 0 10 1.067 89.3 65.4 Atom Code x y z Height Symmetry transformation 4 1 -0.0258 0.5582 0.5361 1.22 0.0000-X 1.0000-Y 1.0000-Z 7 2 0.0593 0.6872 0.5038 1.01 0.0000-X 1.0000-Y 1.0000-Z 11 3 0.1767 0.7013 0.4267 1.03 0.0000-X 1.0000-Y 1.0000-Z 12 4 -0.4619 0.4406 0.5173 0.00 0.0000-X 1.0000-Y 1.0000-Z 12 5 0.5381 0.4406 0.5173 3.34 1.0000-X 1.0000-Y 1.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 9 79. 0.3271 0.1650 0.1787 1.000 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 12:10:43 Total elapsed time: 0.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++