+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 06skc0036p21c started at 10:21:26 on 24 Aug 2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 06skc0036p21c in P2(1)/c CELL 0.71073 9.6872 6.5461 10.8209 90.000 102.698 90.000 ZERR 4.00 0.0005 0.0003 0.0005 0.000 0.003 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 24 40 4 20 V = 669.41 At vol = 13.9 F(000) = 372.0 mu = 0.15 mm-1 Max single Patterson vector = 26.9 cell wt = 704.60 rho = 1.748 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 0.00 -3.00 0.00 1.85 0.44 Observed but should be systematically absent 1.00 0.00 -1.00 6.68 0.95 Observed but should be systematically absent 1.00 0.00 -1.00 4.20 0.57 Observed but should be systematically absent -2.00 0.00 -1.00 4.64 1.10 Observed but should be systematically absent 7124 Reflections read, of which 418 rejected Maximum h, k, l and 2-Theta = 10. 7. 12. 46.62 957 Unique reflections, of which 898 observed R(int) = 0.0310 R(sigma) = 0.0190 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. 8. 29. 44. 54. 69. 38. 62. 89. 112. 170. 212. 5. N(measured) 6. 8. 29. 44. 54. 69. 39. 64. 94. 115. 183. 247. 5. N(theory) 6. 9. 29. 44. 54. 69. 39. 64. 94. 115. 183. 247. 412. 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 = 2310 / 4785 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 261 211 182 145 122 106 88 64 58 48 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.883 0.907 0.970 0.984 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 06skc0036p21c 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 124 mtpr 40 mnqr 10 TREF np 256. nE 189 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -16 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 124 Reflections and 960. unique TPR for phase annealing 189 Phases refined using 2771. unique TPR 195 Reflections and 2958. unique TPR for R(alpha) 0.0 seconds CPU time 1463 Unique negative quartets found, 1280 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2098 / 22764 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 8 2.861 0.78 -2 4 8 2.792 0.41 6 4 0 2.578 0.53 2 6 2 2.777 0.48 0 0 4 1.691 0.34 0 2 4 1.792 0.50 -8 2 6 2.029 0.64 8 0 0 1.824 0.38 -6 4 2 1.711 0.63 4 2 4 1.676 0.44 -2 2 2 1.420 0.49 4 4 6 1.797 0.44 -2 6 4 1.891 0.44 6 4 2 1.531 0.47 -2 0 2 1.321 0.46 -4 0 4 1.236 0.34 2 4 4 1.402 0.45 0 4 0 1.475 0.00 6 2 2 1.286 0.46 0 2 8 1.525 0.63 -4 2 2 1.292 0.49 -6 0 8 1.240 0.38 -6 4 4 1.276 0.51 Expected value of Sigma-1 = 0.752 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 2 1 2.718 random phase 4 1 1 2.225 random phase 0 1 3 2.048 random phase 1 1 6 2.178 random phase 0 0 4 1.691 random phase -3 3 2 2.190 random phase 2 1 0 1.584 random phase -2 1 2 1.545 random phase -1 0 4 1.373 random phase -1 2 3 1.469 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 207 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4553 / 54507 0.0 seconds CPU time STRUCTURE SOLUTION for 06skc0036p21c in P2(1)/c Phase annealing cycle: 1 Beta = 0.09230 Ralpha 0.400 0.391 0.304 0.277 0.039 0.299 0.061 0.089 0.039 0.095 0.371 0.077 0.462 0.704 0.056 0.103 0.066 0.597 0.066 0.070 Nqual -0.370-0.105-0.065-0.256-0.908-0.476 0.013-0.792-0.900 0.263-0.199 0.406 0.074-0.422-0.620-0.669-0.803-0.348 0.095 0.241 Mabs 0.657 0.676 0.725 0.736 1.203 0.730 1.064 0.959 1.092 0.999 0.678 1.067 0.628 0.557 1.031 0.948 1.021 0.590 1.107 1.091 Phase annealing cycle: 2 Beta = 0.10256 Ralpha 0.363 0.355 0.210 0.191 0.046 0.269 0.070 0.046 0.046 0.085 0.240 0.067 0.391 0.376 0.060 0.065 0.066 0.632 0.069 0.069 Nqual -0.486-0.181-0.298-0.554-0.969-0.741 0.124-0.969-0.969-0.328-0.705 0.220 0.131-0.657-0.885-0.868-0.909-0.732 0.132 0.132 Mabs 0.680 0.701 0.827 0.822 1.238 0.756 1.129 1.238 1.238 1.062 0.772 1.119 0.656 0.682 1.103 1.098 1.085 0.580 1.129 1.129 Phase annealing cycle: 3 Beta = 0.11395 Ralpha 0.361 0.259 0.091 0.085 0.046 0.256 0.071 0.046 0.046 0.080 0.203 0.070 0.389 0.046 0.061 0.068 0.063 0.569 0.070 0.069 Nqual -0.433-0.004-0.050-0.396-0.969-0.778-0.028-0.969-0.969-0.327-0.744 0.146 0.120-0.970-0.879-0.873-0.891-0.702 0.124 0.132 Mabs 0.691 0.754 0.987 0.971 1.238 0.761 1.124 1.238 1.238 1.075 0.819 1.129 0.664 1.102 1.103 1.095 1.091 0.605 1.129 1.129 Phase annealing cycle: 4 Beta = 0.12662 Ralpha 0.371 0.171 0.068 0.074 0.046 0.231 0.070 0.046 0.046 0.083 0.200 0.072 0.381 0.046 0.061 0.066 0.062 0.567 0.072 0.069 Nqual -0.444-0.530 0.130-0.312-0.969-0.880 0.186-0.969-0.969-0.453-0.660 0.210 0.277-0.969-0.879-0.858-0.865-0.636-0.016 0.132 Mabs 0.689 0.843 1.126 1.052 1.238 0.792 1.127 1.238 1.238 1.053 0.830 1.121 0.673 1.238 1.103 1.097 1.102 0.609 1.120 1.129 Phase annealing cycle: 5 Beta = 0.14068 Ralpha 0.324 0.097 0.071 0.075 0.046 0.249 0.069 0.046 0.046 0.079 0.125 0.069 0.334 0.046 0.061 0.067 0.061 0.568 0.070 0.069 Nqual -0.519-0.740-0.028-0.383-0.969-0.909 0.132-0.969-0.969-0.102-0.589 0.160 0.130-0.969-0.879-0.871-0.846-0.690 0.138 0.132 Mabs 0.706 0.985 1.124 1.052 1.238 0.777 1.129 1.238 1.238 1.089 0.896 1.131 0.701 1.238 1.103 1.097 1.106 0.607 1.129 1.129 Phase annealing cycle: 6 Beta = 0.15632 Ralpha 0.244 0.071 0.069 0.075 0.046 0.265 0.069 0.046 0.046 0.082 0.093 0.069 0.335 0.046 0.061 0.060 0.062 0.573 0.071 0.069 Nqual -0.377-0.888 0.132-0.390-0.969-0.890 0.132-0.969-0.969-0.025-0.400 0.132 0.203-0.969-0.879-0.846-0.856-0.749-0.028 0.132 Mabs 0.760 1.047 1.129 1.054 1.238 0.770 1.129 1.238 1.238 1.084 0.988 1.129 0.700 1.238 1.103 1.104 1.107 0.605 1.124 1.129 Phase annealing cycle: 7 Beta = 0.17369 Ralpha 0.222 0.066 0.070 0.076 0.046 0.265 0.070 0.046 0.046 0.079 0.086 0.069 0.331 0.046 0.061 0.060 0.060 0.584 0.069 0.069 Nqual -0.406-0.881 0.186-0.425-0.969-0.885 0.186-0.969-0.969-0.484-0.182 0.132 0.115-0.969-0.879-0.858-0.855-0.786 0.132 0.132 Mabs 0.785 1.094 1.127 1.051 1.238 0.773 1.127 1.238 1.238 1.058 1.017 1.129 0.702 1.238 1.103 1.109 1.107 0.604 1.129 1.129 Phase annealing cycle: 8 Beta = 0.19298 Ralpha 0.176 0.062 0.069 0.074 0.046 0.252 0.069 0.046 0.046 0.081 0.090 0.069 0.337 0.046 0.061 0.061 0.062 0.618 0.069 0.069 Nqual -0.373-0.865 0.132-0.320-0.969-0.821 0.132-0.969-0.969-0.061-0.265 0.132-0.184-0.969-0.879-0.879-0.851-0.834 0.132 0.132 Mabs 0.850 1.102 1.129 1.051 1.238 0.789 1.129 1.238 1.238 1.087 1.008 1.129 0.699 1.238 1.103 1.103 1.105 0.590 1.129 1.129 Phase annealing cycle: 9 Beta = 0.21443 Ralpha 0.118 0.066 0.069 0.074 0.046 0.233 0.070 0.046 0.046 0.081 0.090 0.069 0.333 0.046 0.061 0.061 0.062 0.583 0.069 0.069 Nqual -0.365-0.875 0.132-0.327-0.969-0.823 0.124-0.969-0.969-0.061-0.265 0.132-0.183-0.969-0.879-0.879-0.856-0.819 0.132 0.132 Mabs 0.962 1.099 1.129 1.052 1.238 0.792 1.129 1.238 1.238 1.087 1.008 1.129 0.701 1.238 1.103 1.103 1.107 0.598 1.129 1.129 Phase annealing cycle: 10 Beta = 0.23825 Ralpha 0.099 0.062 0.069 0.079 0.046 0.243 0.071 0.046 0.046 0.081 0.086 0.069 0.335 0.046 0.061 0.061 0.061 0.557 0.069 0.069 Nqual -0.447-0.860 0.132-0.363-0.969-0.825-0.028-0.969-0.969-0.061-0.182 0.132-0.126-0.969-0.879-0.879-0.859-0.778 0.132 0.132 Mabs 0.999 1.100 1.129 1.049 1.238 0.787 1.124 1.238 1.238 1.087 1.017 1.129 0.701 1.238 1.103 1.103 1.107 0.604 1.129 1.129 Phase refinement cycle: 1 Ralpha 0.293 0.254 0.177 0.291 0.063 0.809 0.177 0.063 0.063 0.238 0.328 0.177 1.309 0.063 0.247 0.247 0.248 1.537 0.177 0.177 Nqual -0.306-0.835 0.106-0.374-0.965-0.727 0.106-0.965-0.965 0.000-0.307 0.106-0.085-0.965-0.826-0.826-0.826-0.726 0.106 0.106 Mabs 0.697 0.715 0.775 0.698 0.860 0.534 0.775 0.860 0.860 0.734 0.675 0.775 0.457 0.860 0.720 0.720 0.720 0.433 0.775 0.775 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.103 -0.164 0.749 1.012 0.722 +---- +-+++ -+--+ +--++ --+ 810089. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1953293. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1377857. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 597829. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 891993. 0.279 -0.767 0.716 0.753 0.313 ++++- +---+ ++++- ----+ ++- 265661. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1328305. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 350069. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1750345. 0.106 0.008 0.749 1.027 1.024 +---- +-+++ -+--+ +--++ --+ 363117. 0.123 -0.691 0.635 0.925 0.190 +++++ ---+- ---++ ++--- -++ 1815585. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 689317. 0.456 -0.032 0.664 0.635 1.299 +---+ ----- +-+-- +--+- --- 1349433. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 455709. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 181393. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 906965. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 340521. 0.474 -0.773 0.606 0.633 0.505 ++++- +-+++ +++-- ++--- -+- 1702605. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 124417. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 622085. 0.297 -0.711 0.501 0.726 0.354 -+-+- +-+-- ++++- ---+- +++ 1013273. 0.106 0.008 0.749 1.027 1.024 +---- +-+++ -+--+ +--++ --+ 872061. 0.151 -0.908 0.491 0.876 0.153 --+++ ----+ -++-+ -+-+- -++ 166001. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 830005. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 2052873. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1875757. 0.151 -0.908 0.491 0.876 0.153 --+++ ----+ -++-+ -+-+- -++ 990177. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 756581. 0.098 -0.584 0.611 0.993 0.231 +++++ ---+- -+-++ ++--- -++ 1685753. 0.129 -0.205 0.526 0.905 0.684 -+--- +---- -++++ ++--- --+ 40157. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 200785. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 727901. 0.129 -0.205 0.526 0.905 0.684 -+--- +---- -++++ ++--- --+ 93977. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1890781. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1132181. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1921689. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 15369. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1217017. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1586817. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 76845. 0.157 -0.905 0.491 0.875 0.159 --+++ ----+ -++-+ -+-+- -++ 1135797. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1921125. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 252273. 0.134 -0.933 0.491 0.901 0.134 --+++ ----+ -++-+ -+-+- -++ 1261365. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1035749. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 351505. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 852921. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1206709. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 664841. 0.086 -0.403 0.611 1.005 0.385 +++++ ---+- -+-++ ++--- -++ 719357. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 2052569. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 697705. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 718581. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 1940961. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1968253. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1187309. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 1431645. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 905613. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1001477. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1612985. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 286329. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1821593. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1940833. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 360909. 0.089 -0.604 0.611 0.996 0.209 +++++ ---+- -+-++ ++--- -++ 1038949. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 1182877. 0.086 -0.403 0.611 1.005 0.385 +++++ ---+- -+-++ ++--- -++ 92485. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1172861. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1132077. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 145257. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1262745. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 258413. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1292065. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1000441. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1175145. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 235029. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 384609. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 111345. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 168869. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1415309. 0.157 -0.905 0.491 0.875 0.159 --+++ ----+ -++-+ -+-+- -++ 1225129. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 246745. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1223541. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1516877. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 1509021. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 623117. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 2023909. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1349797. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1252601. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1636105. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1667133. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 897861. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 173189. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1923401. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 152157. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 305993. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 1498117. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1068201. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 568129. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 784785. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 183389. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1404549. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1643025. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 534001. 0.089 -0.604 0.611 0.996 0.209 +++++ ---+- -+-++ ++--- -++ 217881. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 731289. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 183361. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 875533. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 745257. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 389721. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 625029. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 719253. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 1293621. 0.109 -0.720 0.583 0.951 0.162 -+--- +-+-- --+++ ----- +-+ 852829. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1785369. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1615365. 0.111 -0.863 0.513 0.957 0.118 --+++ ----+ --+-+ -+-+- +++ 1332017. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 873013. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1849477. 0.094 0.022 0.716 1.089 1.040 +++++ --++- ---++ ----+ +++ 1557589. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1721625. 0.110 -0.868 0.513 0.957 0.117 --+++ ----+ --+-+ -+-+- +++ 1746025. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 74721. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1048437. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 827117. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 497905. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1047881. 0.052 -0.992 0.808 1.237 0.052* +---- +--++ ----+ -+-+- +-+ 411049. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 680165. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1303673. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1160761. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1668925. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1225949. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 381709. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 421569. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 267325. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 437793. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 147469. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1530229. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 2073201. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 682381. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 990865. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 506989. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 2030973. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1342457. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1697865. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 2095349. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 167825. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 839125. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 825625. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 97617. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1431573. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1770377. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 742181. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1502005. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 400469. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1774901. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 1193. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ 264133. 0.052 -0.992 0.808 1.237 0.052 +---- +--++ ----+ -+-+- +-+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 64 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 67 0.120 - 0.140 4 0.140 - 0.160 5 0.160 - 0.180 20 0.180 - 0.200 3 0.200 - 0.220 5 0.220 - 0.240 1 0.240 - 0.260 1 0.260 - 0.280 1 0.280 - 0.300 1 0.300 - 0.320 5 0.320 - 0.340 0 0.340 - 0.360 2 0.360 - 0.380 0 0.380 - 0.400 4 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 1 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 72 256. Phase sets refined - best is code 1047881. with CFOM = 0.0519 0.4 seconds CPU time Tangent expanded to 261 out of 261 E greater than 1.200 Highest memory used = 1170 / 1480 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 9 GRID -4.167 -2 -2 4.167 2 2 E-Fourier for 06skc0036p21c in P2(1)/c Maximum = 331.45, minimum = -114.02 highest memory used = 8690 / 2946 0.0 seconds CPU time Peak list optimization RE = 0.192 for 9 surviving atoms and 261 E-values Highest memory used = 1505 / 2349 0.0 seconds CPU time E-Fourier for 06skc0036p21c in P2(1)/c Maximum = 345.82, minimum = -131.81 highest memory used = 8690 / 2946 0.0 seconds CPU time Peak list optimization RE = 0.181 for 9 surviving atoms and 261 E-values Highest memory used = 1505 / 2349 0.0 seconds CPU time E-Fourier for 06skc0036p21c in P2(1)/c Maximum = 344.55, minimum = -91.10 highest memory used = 8690 / 2946 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 11 3 7 6 12 9 8 14 4 10 15 13 2 5 5 1 13 15 4 Atom Peak x y z SOF Height Distances and Angles 1 345. 0.8451 0.1454 0.9407 1.000 2.04 0 5 1.274 0 13 1.215 137.7 2 341. 0.9886 0.1363 1.1336 1.000 2.14 0 5 1.236 0 10 1.199 148.2 3 329. 1.4263 0.1851 1.3839 1.000 0.12 0 7 1.478 0 9 1.403 110.0 4 322. 1.1881 -0.0802 1.3193 1.000 2.29 0 6 1.542 0 8 1.489 108.7 0 15 1.098 129.2 121.6 3 13 1.923 153.4 77.3 47.9 5 242. 0.9531 0.0832 1.0215 1.000 1.85 0 1 1.274 0 2 1.236 126.4 2 5 1.555 117.7 115.9 6 218. 1.1886 0.1153 1.3989 1.000 2.29 0 4 1.542 0 7 1.434 111.9 0 10 1.971 70.8 83.0 0 14 2.040 84.8 145.8 74.4 7 211. 1.2815 0.2681 1.3679 1.000 0.95 0 3 1.478 0 6 1.434 110.2 0 11 1.796 110.2 115.7 0 12 1.157 129.6 111.5 75.0 8 209. 1.3368 -0.1502 1.3318 1.000 1.37 0 4 1.489 0 9 1.522 110.1 9 186. 1.4271 0.0233 1.2991 1.000 0.00 0 3 1.403 0 8 1.522 109.0 10 68. 1.0822 0.1672 1.2245 1.000 1.89 0 2 1.199 0 6 1.971 153.9 0 12 1.976 139.4 65.9 11 62. 1.2854 0.5063 1.4509 1.000 0.83 0 7 1.796 0 12 1.868 36.7 12 58. 1.2213 0.3819 1.2934 1.000 0.67 0 7 1.157 0 10 1.976 90.1 0 11 1.868 68.2 135.8 13 58. 0.8201 0.2250 0.8367 1.000 1.37 0 1 1.215 1 4 1.923 124.3 4 15 1.439 116.6 34.5 14 57. 0.9840 0.0392 1.3972 1.000 4.10 0 6 2.040 15 57. 1.1001 -0.1517 1.2518 1.000 2.75 0 4 1.098 3 13 1.439 97.6 Atom Code x y z Height Symmetry transformation 4 1 0.8119 0.0802 0.6807 0.83 2.0000-X 0.0000-Y 2.0000-Z 5 2 1.0469 -0.0832 0.9785 1.27 2.0000-X 0.0000-Y 2.0000-Z 13 3 1.1799 -0.2250 1.1633 1.75 2.0000-X 0.0000-Y 2.0000-Z 15 4 0.8999 0.1517 0.7482 0.37 2.0000-X 0.0000-Y 2.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 16 55. 0.6395 0.0515 0.4015 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 06skc0036p21c finished at 10:21:27 Total CPU time: 0.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++