+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0927 started at 16:49:13 on 20 Jul 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0927 in P2(1) CELL 0.71073 9.6827 22.3776 16.0124 90.000 91.846 90.000 ZERR 8.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O P CL UNIT 80 120 40 8 24 24 V = 3467.70 At vol = 19.7 F(000) = 1712.0 mu = 0.81 mm-1 Max single Patterson vector = 16.2 cell wt = 3364.24 rho = 1.611 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 35250 Reflections read, of which 34 rejected Maximum h, k, l and 2-Theta = 12. 29. 20. 55.10 8147 Unique reflections, of which 7829 observed R(int) = 0.0358 R(sigma) = 0.0309 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) 18. 63. 155. 231. 296. 352. 243. 341. 462. 626. 900. 1322. 2014. N(measured) 18. 64. 155. 232. 297. 358. 244. 343. 467. 635. 925. 1370. 2133. N(theory) 31. 65. 155. 232. 297. 358. 244. 343. 467. 638. 925. 1371. 2135. 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 = 15882 / 40735 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 2359 1980 1630 1327 1081 859 651 503 382 297 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.850 1.090 0.767 0.798 0.6 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0927 in P2(1) 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 19 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 417 mtpr 40 mnqr 10 TREF np 256. nE 647 kapscal 0.800 ntan 3 wn -0.447 FMAP code 8 PLAN npeaks -126 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 417 Reflections and 6932. unique TPR for phase annealing 647 Phases refined using 27145. unique TPR 949 Reflections and 54365. unique TPR for R(alpha) 0.9 seconds CPU time 76440 Unique negative quartets found, 5584 used for phase refinement 2.5 seconds CPU time Highest memory used to derive phase relations = 12979 / 106427 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 8 0 6 2.453 0.19 0 0 4 1.927 0.61 6 0 12 2.380 0.34 6 0 2 1.506 0.27 -8 0 6 1.758 0.17 2 0 2 1.213 0.24 -6 0 8 1.443 0.66 -6 0 12 1.392 0.43 -8 0 2 1.505 0.17 6 0 10 1.427 0.48 Expected value of Sigma-1 = 0.517 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 3 3 3.253 random phase -7 1 1 3.597 random phase -2 0 7 3.395 0 or 180 at random -3 1 12 3.362 random phase -4 0 5 3.074 0 or 180 at random 2 3 2 2.711 random phase 0 1 6 2.581 random phase -3 8 5 2.645 random phase 0 8 1 2.508 random phase -3 6 10 2.979 random phase 3 0 2 2.370 0 or 180 at random 2 2 2 2.419 random phase 3 1 2 2.348 random phase 0 1 4 2.282 random phase 2 7 3 2.210 random phase -2 2 1 2.244 random phase 3 12 0 2.363 random phase 8 0 6 2.453 180 sigma-1 = 0.193 -1 5 2 1.980 random phase 4 6 3 2.174 random phase -8 0 6 1.758 180 sigma-1 = 0.168 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 1099 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 27192 / 199466 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0927 in P2(1) Phase annealing cycle: 1 Beta = 0.13959 Ralpha 0.254 0.174 0.164 0.171 0.166 0.154 0.131 0.140 0.114 0.116 0.235 0.178 0.176 0.306 0.177 0.159 0.140 0.133 0.130 0.218 Nqual 0.087 0.015-0.027 0.013-0.110 0.152 0.217-0.173 0.397 0.121-0.096-0.005 0.049-0.301-0.019-0.299-0.020 0.283-0.300-0.077 Mabs 0.730 0.825 0.830 0.844 0.849 0.877 0.897 0.871 1.040 0.971 0.743 0.821 0.827 0.691 0.829 0.827 0.852 0.941 0.890 0.763 Phase annealing cycle: 2 Beta = 0.15510 Ralpha 0.344 0.179 0.216 0.184 0.226 0.161 0.150 0.147 0.122 0.138 0.308 0.245 0.205 0.370 0.221 0.147 0.180 0.151 0.152 0.306 Nqual -0.163-0.161-0.269-0.221-0.328-0.069-0.164-0.320 0.021-0.189-0.415-0.376-0.255-0.469-0.239-0.483-0.333 0.048-0.529-0.384 Mabs 0.681 0.811 0.764 0.793 0.767 0.842 0.840 0.838 0.916 0.862 0.698 0.735 0.781 0.658 0.768 0.828 0.786 0.851 0.821 0.695 Phase annealing cycle: 3 Beta = 0.17234 Ralpha 0.189 0.157 0.187 0.144 0.213 0.159 0.140 0.124 0.118 0.130 0.204 0.242 0.180 0.306 0.204 0.102 0.166 0.139 0.163 0.296 Nqual 0.062-0.316-0.286-0.265-0.405-0.130-0.228-0.343-0.016-0.232-0.260-0.448-0.301-0.412-0.323-0.602-0.416 0.014-0.578-0.441 Mabs 0.813 0.840 0.785 0.841 0.781 0.839 0.853 0.864 0.925 0.883 0.779 0.739 0.810 0.693 0.783 0.904 0.807 0.871 0.806 0.701 Phase annealing cycle: 4 Beta = 0.19149 Ralpha 0.157 0.143 0.162 0.131 0.183 0.140 0.143 0.115 0.107 0.115 0.147 0.203 0.145 0.235 0.192 0.084 0.146 0.138 0.151 0.242 Nqual 0.155-0.264-0.217-0.223-0.382-0.115-0.246-0.370 0.022-0.257-0.213-0.442-0.196-0.395-0.351-0.609-0.456-0.019-0.587-0.400 Mabs 0.875 0.860 0.821 0.863 0.812 0.875 0.854 0.892 0.945 0.919 0.850 0.770 0.851 0.743 0.792 0.977 0.847 0.875 0.825 0.738 Phase annealing cycle: 5 Beta = 0.21276 Ralpha 0.133 0.147 0.136 0.138 0.161 0.132 0.126 0.112 0.102 0.102 0.142 0.185 0.113 0.205 0.201 0.082 0.131 0.144 0.145 0.205 Nqual -0.051-0.332-0.074-0.272-0.361-0.192-0.215-0.340-0.089-0.365-0.224-0.474-0.165-0.387-0.431-0.623-0.540-0.083-0.578-0.346 Mabs 0.887 0.856 0.875 0.869 0.844 0.879 0.877 0.904 0.942 0.947 0.873 0.791 0.900 0.777 0.780 0.997 0.873 0.863 0.834 0.771 Phase annealing cycle: 6 Beta = 0.23640 Ralpha 0.134 0.128 0.121 0.124 0.140 0.126 0.123 0.114 0.100 0.097 0.137 0.176 0.104 0.166 0.213 0.079 0.121 0.131 0.137 0.134 Nqual -0.111-0.401-0.134-0.256-0.398-0.260-0.244-0.366-0.055-0.432-0.183-0.503-0.206-0.356-0.361-0.601-0.573-0.112-0.593-0.271 Mabs 0.870 0.865 0.902 0.895 0.853 0.893 0.882 0.898 0.952 0.954 0.897 0.802 0.915 0.820 0.777 0.998 0.878 0.879 0.858 0.853 Phase annealing cycle: 7 Beta = 0.26267 Ralpha 0.129 0.120 0.121 0.118 0.145 0.126 0.121 0.103 0.100 0.107 0.126 0.169 0.097 0.152 0.197 0.081 0.125 0.137 0.140 0.107 Nqual -0.076-0.439-0.119-0.272-0.449-0.248-0.243-0.339-0.029-0.505-0.182-0.536-0.259-0.300-0.417-0.632-0.589-0.157-0.585-0.267 Mabs 0.901 0.880 0.905 0.897 0.849 0.900 0.880 0.907 0.965 0.953 0.912 0.809 0.925 0.841 0.792 1.007 0.883 0.865 0.850 0.895 Phase annealing cycle: 8 Beta = 0.29186 Ralpha 0.127 0.118 0.114 0.116 0.128 0.126 0.108 0.105 0.100 0.096 0.117 0.164 0.091 0.136 0.176 0.082 0.123 0.128 0.138 0.116 Nqual -0.096-0.465-0.167-0.290-0.438-0.236-0.220-0.335-0.088-0.578-0.204-0.509-0.261-0.311-0.419-0.623-0.585-0.160-0.577-0.236 Mabs 0.902 0.875 0.917 0.911 0.867 0.901 0.898 0.908 0.953 0.983 0.917 0.821 0.931 0.862 0.815 1.008 0.896 0.874 0.858 0.891 Phase annealing cycle: 9 Beta = 0.32428 Ralpha 0.119 0.112 0.105 0.112 0.124 0.124 0.108 0.106 0.100 0.085 0.118 0.140 0.088 0.124 0.150 0.085 0.116 0.124 0.132 0.111 Nqual -0.181-0.463-0.104-0.293-0.435-0.285-0.177-0.344-0.138-0.590-0.228-0.503-0.232-0.293-0.402-0.644-0.547-0.136-0.594-0.255 Mabs 0.912 0.885 0.939 0.911 0.878 0.897 0.908 0.908 0.960 1.002 0.933 0.851 0.938 0.873 0.851 0.998 0.905 0.889 0.860 0.912 Phase annealing cycle: 10 Beta = 0.36032 Ralpha 0.116 0.108 0.098 0.107 0.120 0.117 0.108 0.101 0.100 0.083 0.117 0.121 0.090 0.126 0.126 0.078 0.111 0.122 0.128 0.101 Nqual -0.186-0.478-0.134-0.281-0.447-0.333-0.193-0.320-0.190-0.605-0.262-0.513-0.204-0.321-0.380-0.649-0.566-0.138-0.606-0.271 Mabs 0.916 0.900 0.952 0.919 0.884 0.912 0.917 0.918 0.957 1.006 0.945 0.871 0.933 0.880 0.878 1.013 0.911 0.896 0.873 0.922 Phase refinement cycle: 1 Ralpha 0.322 0.414 0.291 0.335 0.410 0.359 0.354 0.321 0.278 0.205 0.255 0.444 0.292 0.345 0.383 0.203 0.409 0.368 0.536 0.345 Nqual 0.233-0.450 0.107-0.117-0.274-0.037 0.145-0.170 0.008-0.667-0.177-0.552-0.085 0.037-0.453-0.673-0.619 0.172-0.574-0.086 Mabs 0.723 0.645 0.735 0.692 0.651 0.687 0.686 0.698 0.732 0.770 0.745 0.632 0.709 0.697 0.658 0.775 0.643 0.683 0.600 0.677 Phase refinement cycle: 2 Ralpha 0.150 0.126 0.131 0.130 0.134 0.144 0.153 0.116 0.111 0.099 0.116 0.116 0.113 0.165 0.107 0.103 0.124 0.148 0.135 0.119 Nqual 0.194-0.603-0.001-0.182-0.457-0.014-0.047-0.305-0.319-0.791-0.591-0.704-0.263 0.104-0.626-0.788-0.711 0.192-0.685-0.230 Mabs 1.030 0.951 1.066 1.029 0.949 1.007 0.973 1.027 1.044 1.064 1.049 0.944 1.020 1.018 0.990 1.062 0.946 1.010 0.898 0.989 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.169 -0.008 0.170 0.978 0.361 --++- -+-+- 810089. 0.141 -0.550 -0.006 0.911 0.141 -+-++ -+++- 1953293. 0.128 -0.166 -0.279 1.020 0.207 -+-++ +++++ 1377857. 0.132 -0.167 0.313 1.012 0.210 -+--+ +++-- 597829. 0.134 -0.509 -0.359 0.923 0.134 -++++ ++-++ 891993. 0.162 -0.043 -0.279 0.973 0.325 -+-++ +++++ 265661. 0.154 -0.202 -0.412 0.949 0.214 -++++ ++++- 1328305. 0.125 -0.332 -0.279 0.994 0.138 -+-++ +++++ 350069. 0.112 -0.525 0.388 0.995 0.112 --+-+ -+--- 1750345. 0.098 -0.750 -0.157 1.023 0.098 +-+-- --+++ 363117. 0.112 -0.697 -0.157 1.013 0.112 +-+-- --+++ 1815585. 0.133 -0.678 -0.426 0.901 0.133 -++++ +++++ 689317. 0.125 -0.292 -0.203 0.981 0.149 -++-+ +++++ 1349433. 0.193 -0.029 -0.454 0.958 0.368 ++++- +--+- 455709. 0.126 -0.664 0.061 0.936 0.126 -+-++ -+-+- 181393. 0.101 -0.746 -0.157 1.025 0.101 +-+-- --+++ 906965. 0.132 -0.697 -0.204 0.902 0.132 --+++ -+-++ 340521. 0.164 0.052 0.350 0.963 0.414 -+-++ -++-- 1702605. 0.147 -0.648 -0.085 0.869 0.147 -+-++ ---+- 124417. 0.122 -0.212 0.056 0.960 0.177 -++-+ -++++ 622085. 0.095 -0.777 -0.157 1.025 0.095 +-+-- --+++ 1013273. 0.147 -0.189 0.299 0.921 0.214 -+--+ +++-+ 872061. 0.119 -0.184 0.208 1.007 0.188 ----+ +++-- 166001. 0.148 -0.516 0.270 0.924 0.148 -++-- --+++ 830005. 0.158 -0.266 -0.203 0.966 0.191 +---- +--++ 2052873. 0.117 -0.541 0.308 1.001 0.117 ++-+- ----- 1875757. 0.183 0.036 -0.098 0.957 0.416 ++++- +---- 990177. 0.121 -0.409 0.208 0.971 0.122 ----+ +++-- 756581. 0.122 -0.443 0.203 0.994 0.122 -+--+ -++++ 1685753. 0.057 -0.889 0.531 1.119 0.057 ++--- ----- 40157. 0.138 -0.380 -0.640 0.939 0.142 +-++- +-+++ 200785. 0.208 -0.060 -0.131 0.903 0.358 -+++- +--+- 1261365. 0.059 -0.888 0.531 1.119 0.059 ++--- ----- 469885. 0.113 -0.584 0.049 0.986 0.113 ++-+- +---- 727901. 0.111 -0.707 -0.006 0.936 0.111 -+-++ -+++- 1696517. 0.151 -0.621 -0.076 0.913 0.151 +-+-- ---+- 1518025. 0.153 -0.308 -0.191 0.952 0.172 --+++ -+-+- 1904881. 0.114 -0.304 0.313 1.012 0.135 -+--+ +++-- 1542353. 0.060 -0.879 0.531 1.122 0.060 ++--- ----- 1921125. 0.152 -0.160 0.408 0.981 0.234 ----- +-+-+ 93977. 0.130 -0.260 -0.279 1.017 0.165 -+-++ +++++ 852921. 0.140 -0.180 0.153 0.987 0.212 -++-+ +++-+ 70301. 0.097 -0.767 -0.157 1.020 0.097 +-+-- --+++ 1484681. 0.128 -0.170 -0.279 1.034 0.205 -+-++ +++++ 403405. 0.056 -0.894 0.531 1.123 0.056 ++--- ----- 984441. 0.139 -0.238 -0.203 0.950 0.182 -++-+ +++++ 1465441. 0.116 -0.307 0.208 0.999 0.136 ----+ +++-- 80681. 0.145 -0.283 0.153 0.976 0.172 -++-+ +++-+ 946769. 0.155 -0.307 -0.203 0.931 0.174 -++-+ +++++ 1821593. 0.121 -0.455 0.203 0.994 0.121 -+--+ -++++ 1612985. 0.160 0.026 0.316 0.986 0.384 ---+- -+-+- 1878017. 0.058 -0.891 0.531 1.125 0.058 ++--- ----- 1208605. 0.137 -0.281 0.049 0.950 0.164 ++-+- +---- 783749. 0.137 -0.365 0.157 0.939 0.144 -+-++ ++--- 1839241. 0.059 -0.891 0.531 1.121 0.059 ++--- ----- 600553. 0.097 -0.749 -0.157 1.024 0.097 +-+-- --+++ 1227053. 0.096 -0.768 -0.157 1.025 0.096 +-+-- --+++ 697705. 0.131 -0.262 0.493 1.009 0.165 -++-+ -+--- 1773469. 0.100 -0.762 -0.157 1.032 0.100 +-+-- --+++ 1940961. 0.057 -0.884 0.531 1.122 0.057 ++--- ----- 286329. 0.057 -0.887 0.531 1.125 0.057 ++--- ----- 982577. 0.138 0.039 0.203 1.013 0.374 -+--+ -++++ 333761. 0.096 -0.771 -0.157 1.026 0.096 +-+-- --+++ 296533. 0.128 -0.373 0.208 0.972 0.133 ----+ +++-- 1379033. 0.057 -0.882 0.531 1.124 0.057 ++--- ----- 1904137. 0.115 -0.378 0.388 1.011 0.120 --+-+ -+--- 1670001. 0.125 -0.350 0.062 0.995 0.134 ----+ +-+-- 412661. 0.126 -0.734 0.307 0.912 0.126 --+-+ -++-+ 1804545. 0.096 -0.760 0.531 1.046 0.096 ++--- ----- 1292065. 0.167 0.108 0.203 0.995 0.475 -+--+ -++++ 27421. 0.101 -0.748 -0.157 1.036 0.101 +-+-- --+++ 1720081. 0.118 -0.279 -0.279 0.977 0.146 -+-++ +++++ 701985. 0.117 -0.263 0.203 1.015 0.151 -+--+ -++++ 1305297. 0.058 -0.889 0.531 1.124 0.058 ++--- ----- 603709. 0.059 -0.888 0.531 1.118 0.059 ++--- ----- 1621645. 0.056 -0.891 0.531 1.124 0.056 ++--- ----- 462425. 0.109 -0.727 -0.006 0.934 0.109 -+-++ -+++- 1180021. 0.057 -0.883 0.531 1.124 0.057 ++--- ----- 252549. 0.059 -0.887 0.531 1.125 0.059 ++--- ----- 111345. 0.128 -0.399 -0.275 0.984 0.130 ++++- --+++ 1516877. 0.173 -0.256 0.058 0.919 0.209 +++-- +-+-- 1708153. 0.096 -0.768 -0.157 1.022 0.096 +-+-- --+++ 228133. 0.058 -0.884 0.531 1.121 0.058 ++--- ----- 465057. 0.133 -0.352 0.194 0.977 0.142 ----+ +++-+ 1981097. 0.157 0.082 0.271 0.997 0.436 -+--+ -+-++ 1252601. 0.098 -0.768 -0.157 1.021 0.098 +-+-- --+++ 1974321. 0.121 -0.184 0.208 1.016 0.190 ----+ +++-- 1832437. 0.059 -0.882 0.531 1.121 0.059 ++--- ----- 1092493. 0.128 -0.332 0.194 0.994 0.141 ----+ +++-+ 594437. 0.058 -0.884 0.531 1.125 0.058 ++--- ----- 875033. 0.125 -0.184 0.203 1.014 0.194 -+--+ -++++ 1225725. 0.056 -0.883 0.531 1.125 0.056* ++--- ----- 1056737. 0.157 -0.203 -0.198 0.966 0.216 -+-++ ++-+- 2023909. 0.056 -0.890 0.531 1.123 0.056 ++--- ----- 1934321. 0.098 -0.761 -0.157 1.019 0.098 +-+-- --+++ 327221. 0.122 -0.221 0.208 1.013 0.173 ----+ +++-- 1233589. 0.120 -0.350 0.203 1.005 0.129 -+--+ -++++ 1957897. 0.142 -0.190 0.056 0.982 0.208 -++-+ -++++ 1764653. 0.141 0.130 0.203 1.018 0.473 -+--+ -++++ 1229737. 0.155 0.013 -0.148 0.955 0.367 ----+ ++++- 1505009. 0.148 -0.167 0.025 0.941 0.227 -+--+ ++-+- 594537. 0.158 0.056 0.388 0.993 0.411 --+-+ -+--- 745257. 0.096 -0.761 -0.157 1.035 0.096 +-+-- --+++ 303457. 0.141 -0.256 -0.203 0.960 0.178 -++-+ +++++ 492941. 0.144 -0.219 -0.317 0.957 0.196 --++- +-+++ 404793. 0.165 -0.056 0.350 0.984 0.318 -+-++ -++-- 380665. 0.142 -0.065 -0.122 0.988 0.288 -++-+ ++-+- 1052501. 0.096 -0.780 -0.157 1.016 0.096 +-+-- --+++ 267477. 0.121 -0.443 0.203 0.995 0.121 -+--+ -++++ 1128017. 0.123 -0.213 0.313 1.018 0.177 -+--+ +++-- 1294969. 0.097 -0.757 -0.157 1.028 0.097 +-+-- --+++ 400249. 0.057 -0.889 0.531 1.126 0.057 ++--- ----- 629177. 0.133 -0.092 -0.203 0.993 0.258 -++-+ +++++ 1826241. 0.057 -0.887 0.531 1.121 0.057 ++--- ----- 484045. 0.121 -0.526 0.388 0.989 0.121 --+-+ -+--- 477149. 0.126 -0.191 0.388 1.018 0.191 --+-+ -+--- 1633261. 0.172 -0.043 0.085 0.982 0.335 +---- +-+-+ 1569809. 0.077 -0.861 0.854 1.083 0.077 -+--- ----- 219517. 0.122 -0.521 -0.157 1.037 0.122 +-+-- --+++ 567205. 0.113 -0.451 0.208 0.988 0.113 ----+ +++-- 1868025. 0.060 -0.877 0.531 1.120 0.060 ++--- ----- 1672841. 0.058 -0.877 0.531 1.125 0.058 ++--- ----- 1961281. 0.120 -0.588 -0.157 1.036 0.120 +-+-- --+++ 1341781. 0.162 0.176 0.313 1.020 0.550 -+--+ +++-- 1063857. 0.186 -0.055 -0.058 0.920 0.339 ---++ -+-++ 1047881. 0.141 -0.370 0.208 0.970 0.147 ----+ +++-- 1721625. 0.059 -0.884 0.531 1.123 0.059 ++--- ----- 1332017. 0.059 -0.886 0.531 1.122 0.059 ++--- ----- 1340501. 0.059 -0.885 0.531 1.119 0.059 ++--- ----- 1049477. 0.057 -0.885 0.531 1.123 0.057 ++--- ----- 1611701. 0.058 -0.887 0.531 1.122 0.058 ++--- ----- 1767049. 0.100 -0.780 -0.157 1.021 0.100 +-+-- --+++ 1478421. 0.057 -0.877 0.531 1.122 0.057 ++--- ----- 1308941. 0.092 -0.763 0.854 1.049 0.092 -+--- ----- 253249. 0.055 -0.891 0.531 1.123 0.055* ++--- ----- 39769. 0.098 -0.748 -0.157 1.022 0.098 +-+-- --+++ 198845. 0.057 -0.889 0.531 1.124 0.057 ++--- ----- 546157. 0.060 -0.883 0.531 1.124 0.060 ++--- ----- 1467917. 0.057 -0.889 0.531 1.123 0.057 ++--- ----- 151529. 0.066 -0.874 0.531 1.115 0.066 ++--- ----- 965157. 0.058 -0.887 0.531 1.123 0.058 ++--- ----- 1748853. 0.097 -0.756 -0.157 1.020 0.097 +-+-- --+++ 2084665. 0.060 -0.880 0.531 1.125 0.060 ++--- ----- 1725957. 0.059 -0.878 0.531 1.123 0.059 ++--- ----- 843181. 0.059 -0.878 0.531 1.124 0.059 ++--- ----- 178949. 0.100 -0.761 -0.157 1.026 0.100 +-+-- --+++ 1334633. 0.059 -0.890 0.531 1.126 0.059 ++--- ----- 1765229. 0.058 -0.877 0.531 1.119 0.058 ++--- ----- 178513. 0.060 -0.880 0.531 1.124 0.060 ++--- ----- 90533. 0.058 -0.894 0.531 1.124 0.058 ++--- ----- 1056773. 0.098 -0.751 -0.157 1.030 0.098 +-+-- --+++ 505421. 0.058 -0.875 0.531 1.124 0.058 ++--- ----- 1277081. 0.056 -0.886 0.531 1.124 0.056 ++--- ----- 459065. 0.059 -0.883 0.531 1.125 0.059 ++--- ----- 630785. 0.058 -0.889 0.531 1.124 0.058 ++--- ----- 2057037. 0.096 -0.766 -0.157 1.025 0.096 +-+-- --+++ 476273. 0.060 -0.882 0.531 1.124 0.060 ++--- ----- 1157341. 0.059 -0.877 0.531 1.123 0.059 ++--- ----- 1338809. 0.058 -0.895 0.531 1.119 0.058 ++--- ----- 1597953. 0.058 -0.884 0.531 1.118 0.058 ++--- ----- 1455049. 0.059 -0.890 0.531 1.126 0.059 ++--- ----- 326265. 0.058 -0.881 0.531 1.124 0.058 ++--- ----- 546413. 0.096 -0.768 -0.157 1.017 0.096 +-+-- --+++ 363025. 0.058 -0.887 0.531 1.124 0.058 ++--- ----- 1844077. 0.057 -0.891 0.531 1.121 0.057 ++--- ----- 1348545. 0.100 -0.749 -0.157 1.024 0.100 +-+-- --+++ 1769501. 0.060 -0.881 0.531 1.128 0.060 ++--- ----- 1337933. 0.058 -0.879 0.531 1.123 0.058 ++--- ----- 458897. 0.060 -0.884 0.531 1.125 0.060 ++--- ----- 226253. 0.098 -0.766 -0.157 1.018 0.098 +-+-- --+++ 2061733. 0.098 -0.754 -0.157 1.022 0.098 +-+-- --+++ 1338385. 0.057 -0.886 0.531 1.125 0.057 ++--- ----- 1738029. 0.101 -0.759 -0.157 1.016 0.101 +-+-- --+++ 1234889. 0.100 -0.750 -0.157 1.023 0.100 +-+-- --+++ 316741. 0.100 -0.749 -0.157 1.035 0.100 +-+-- --+++ 1029041. 0.095 -0.773 -0.157 1.023 0.095 +-+-- --+++ 1264885. 0.056 -0.889 0.531 1.120 0.056 ++--- ----- 238037. 0.096 -0.755 -0.157 1.025 0.096 +-+-- --+++ 1234897. 0.097 -0.760 -0.157 1.026 0.097 +-+-- --+++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 57 0.060 - 0.080 3 0.080 - 0.100 27 0.100 - 0.120 25 0.120 - 0.140 41 0.140 - 0.160 24 0.160 - 0.180 13 0.180 - 0.200 10 0.200 - 0.220 12 0.220 - 0.240 6 0.240 - 0.260 3 0.260 - 0.280 5 0.280 - 0.300 3 0.300 - 0.320 1 0.320 - 0.340 4 0.340 - 0.360 2 0.360 - 0.380 5 0.380 - 0.400 2 0.400 - 0.420 4 0.420 - 0.440 1 0.440 - 0.460 2 0.460 - 0.480 2 0.480 - 0.500 0 0.500 - 0.520 1 0.520 - 0.540 1 0.540 - 0.560 1 0.560 - 0.580 0 0.580 - 0.600 1 0.600 - 9.999 0 256. Phase sets refined - best is code 253249. with CFOM = 0.0552 11.7 seconds CPU time Tangent expanded to 2359 out of 2359 E greater than 1.200 Highest memory used = 9568 / 13810 0.3 seconds CPU time FMAP and GRID set by program FMAP 8 3 68 GRID -1.538 -2 -1 1.538 2 1 E-Fourier for 2007src0927 in P2(1) Maximum = 232.98, minimum = -49.46 highest memory used = 9576 / 77543 0.2 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.3422 0.1884 0.5241 1.0000 233.0 CL2 0.5874 0.1295 0.5022 1.0000 225.9 CL3 0.8620 0.3825 0.7204 1.0000 223.0 CL4 0.2966 0.4395 0.8821 1.0000 215.5 CL5 0.4514 0.1868 0.3651 1.0000 212.1 CL6 0.4570 0.4186 0.0286 1.0000 205.5 CL7 0.1787 0.4287 0.0359 1.0000 202.1 P8 0.9690 0.3766 0.5611 1.0000 195.7 P9 0.7277 0.4372 0.5839 1.0000 193.1 P10 0.6373 0.0437 0.5116 1.0000 192.5 P11 0.0088 0.1224 0.2016 1.0000 190.0 P12 0.8050 0.2326 0.0356 1.0000 189.9 P13 0.2247 0.2047 0.0148 1.0000 185.4 P14 0.5106 0.3309 0.0469 1.0000 182.3 P15 0.0521 0.4834 0.0940 1.0000 179.8 P16 0.8514 0.1458 0.0565 1.0000 179.5 P17 0.1253 0.1281 0.0447 1.0000 178.2 P18 0.5590 0.4027 0.5237 1.0000 176.2 P19 0.3749 0.2642 0.5897 1.0000 169.2 P20 0.9431 0.3013 0.4960 1.0000 160.1 P21 0.7513 0.1678 0.5588 1.0000 158.2 P22 0.2400 0.0665 0.9896 1.0000 156.1 P23 0.0899 0.3496 0.0635 1.0000 153.6 Peak list optimization RE = 0.152 for 80 surviving atoms and 2359 E-values Highest memory used = 2391 / 21231 0.4 seconds CPU time E-Fourier for 2007src0927 in P2(1) Maximum = 247.78, minimum = -51.23 highest memory used = 9760 / 77543 0.2 seconds CPU time Peak list optimization RE = 0.125 for 89 surviving atoms and 2359 E-values Highest memory used = 2575 / 21231 0.5 seconds CPU time E-Fourier for 2007src0927 in P2(1) Maximum = 243.95, minimum = -41.96 highest memory used = 9760 / 77543 0.2 seconds CPU time Molecule 1 scale 0.283 inches = 0.720 cm per Angstrom P22 P17 93 121 P15 122 108 P23 85 CL7 67 10 82 17 4579 116 114 54 91 106 27 37 CL6 12668 CL4 3 P13 69 119 109 11 30 24 *** 55 23 41 75 47 76 113 111 56 120 P12 1251 1 96 26 74 100 2*6 94 P18 25 P9 80 72 C** 107 90 15 19 99 P8 101 P21P21 70 28 59 50 5 P20 40 57 117 110 62 P10 22 36 43 7 112 63 42 2 88 P19 34 74 100 53 P1*L1 12378 84 102 103 9229 89 104 6 90 105 73 35 CL*2 CL2 31 P21 72 7*4 110 P13 P2*10 P18 58 4618 119 120 61 P14 71 81 118 83 57 112 121 38 39 95 115 113 65 64 CL1 78 33 8 60 P12 97 9 13 P23P16 48 16 P11 52 44 77 114 66 CL5 21 4 87 106 P1*26 P1*22 119 108 125 P14 P15 P22 98 124 109 79 3 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.3422 0.1884 0.5241 1.000 1.50 0 CL2 2.748 0 CL5 2.788 61.5 0 P19 2.015 110.4 115.4 0 2 1.594 136.5 128.2 101.7 0 6 1.624 30.5 91.2 105.2 113.4 0 7 2.623 124.8 152.5 88.5 26.5 95.5 0 14 3.192 29.8 31.6 117.1 141.2 59.8 147.2 0 29 1.527 91.6 30.2 108.9 105.3 120.7 131.7 61.8 0 89 2.689 99.1 42.7 84.7 112.7 129.3 134.9 71.4 24.2 0 92 1.120 73.3 32.7 143.7 97.7 94.7 119.9 49.3 35.6 59.4 0 103 1.224 64.6 119.6 62.0 109.2 44.9 82.7 91.5 145.4 130.6 137.6 24 78 2.893 112.4 66.1 129.3 62.5 125.4 88.6 89.6 45.2 63.0 40.4 165.7 CL2 0. 0.5874 0.1295 0.5022 1.000 1.45 0 CL1 2.748 0 CL5 2.830 60.0 0 P10 1.984 131.5 127.1 0 P21 1.995 114.5 120.1 101.1 0 6 1.580 31.4 90.6 108.8 106.8 0 14 1.589 90.8 30.8 107.2 110.2 121.0 0 29 3.181 28.7 31.3 136.0 122.9 59.4 62.1 0 61 2.965 104.8 50.9 112.5 81.2 135.4 29.0 79.1 0 73 2.062 92.8 120.6 39.7 119.2 69.7 123.3 107.2 144.8 0 81 2.728 121.7 61.8 86.1 93.0 151.8 31.0 93.1 27.4 118.0 0 92 2.652 23.8 41.4 124.2 132.9 50.4 70.8 14.3 91.6 92.9 101.4 0 102 2.721 53.9 103.2 124.5 65.5 42.3 128.2 77.5 117.4 97.7 144.3 77.6 0 103 2.483 26.4 83.7 128.0 93.4 20.7 114.0 53.6 119.0 89.9 143.1 50.2 0 118 3.227 131.3 82.5 95.1 57.3 154.1 57.7 109.6 31.7 134.8 35.8 122.8 CL3 0. -0.1380 0.3825 0.7204 1.000 1.97 0 P8 2.786 0 P9 2.789 58.8 0 12 2.594 150.3 116.4 0 15 3.215 28.7 30.6 136.4 0 19 1.634 27.9 86.7 139.8 56.4 0 20 1.725 120.1 114.5 31.4 117.8 110.4 0 25 1.622 122.2 126.1 85.3 134.0 107.9 108.2 0 26 1.656 85.7 27.6 96.4 58.1 113.6 107.9 108.7 0 49 2.606 98.1 101.2 111.4 105.0 94.0 137.1 29.0 92.7 0 51 2.670 151.7 126.1 57.2 151.4 135.2 84.8 29.8 99.9 54.2 0 56 3.071 166.1 133.3 26.2 160.9 139.2 51.7 59.4 107.2 86.7 33.1 0 86 1.110 149.1 122.5 6.6 140.2 134.5 29.0 83.6 103.0 110.9 56.9 24.2 0 90 2.626 77.0 107.0 128.3 95.1 65.6 138.2 45.3 111.5 29.8 75.1 102.3 0 94 1.100 119.4 82.3 37.1 99.4 129.7 37.6 118.2 70.4 136.3 88.4 62.4 0 96 2.666 150.5 147.3 48.5 173.4 123.9 68.7 39.6 119.8 68.5 23.1 22.8 0 111 2.859 175.3 117.3 27.3 147.0 155.8 58.3 61.9 90.6 85.1 32.2 16.7 CL4 0. -0.7034 0.4395 0.8821 1.000 1.58 0 CL6 2.811 0 CL7 2.759 58.2 0 10 1.646 85.6 27.5 0 11 1.700 27.7 85.9 113.3 0 23 2.670 126.8 153.7 135.5 102.1 0 27 1.591 127.3 125.1 108.8 112.9 28.9 0 30 1.737 118.9 117.3 107.6 108.9 84.2 104.8 0 41 3.181 141.7 159.9 132.6 114.1 29.0 51.0 55.7 0 47 2.723 125.7 147.9 133.9 103.1 55.1 80.2 30.6 29.3 0 55 2.495 94.9 96.6 97.0 92.7 107.9 131.0 26.2 80.7 52.8 0 67 1.829 90.6 46.0 33.1 112.7 108.6 79.8 132.2 121.7 143.6 129.1 0 68 2.126 59.0 94.8 110.6 49.0 73.2 68.5 141.2 100.3 114.5 138.9 85.5 0 75 2.409 54.2 96.5 118.1 42.1 106.2 132.7 67.9 97.2 72.6 51.1 141.1 0 76 2.765 58.8 117.0 144.5 31.2 75.1 94.9 90.6 82.9 74.8 86.2 137.0 0 106 2.322 84.3 65.5 66.1 96.9 136.6 148.3 52.7 107.7 82.8 32.0 99.2 0 109 3.108 37.4 88.3 112.5 23.1 89.8 92.8 127.6 110.9 112.0 115.2 99.1 CL5 0. 0.4514 0.1868 0.3651 1.000 1.70 0 CL1 2.788 0 CL2 2.830 58.6 0 6 3.255 29.9 29.0 0 14 1.676 87.6 29.0 57.9 0 18 3.023 161.1 140.3 168.7 111.3 0 29 1.657 27.6 86.1 57.2 115.1 133.5 0 31 1.614 123.2 117.9 122.1 103.1 54.3 110.9 0 32 1.647 122.0 123.3 131.7 110.5 52.5 110.6 106.1 0 35 2.623 97.5 96.7 101.6 94.3 81.6 97.2 135.8 30.2 0 46 2.599 152.6 123.5 142.5 97.8 29.4 136.3 29.4 81.3 108.8 0 58 2.683 148.0 124.5 147.0 100.8 31.5 134.7 85.2 26.4 51.5 57.3 0 61 2.492 117.9 67.4 94.1 44.7 78.0 140.7 107.1 66.7 60.0 83.0 57.4 0 71 2.775 178.5 120.4 148.9 91.3 20.0 153.3 56.0 59.4 83.7 26.6 33.3 0 81 2.855 115.9 57.4 86.3 28.4 83.0 143.5 88.2 92.2 88.5 73.4 75.5 0 89 1.996 66.0 117.0 93.6 140.3 97.4 45.2 116.0 66.1 62.6 119.5 89.5 0 92 1.943 18.1 64.4 36.4 91.8 151.2 27.4 105.1 135.8 114.7 134.5 161.7 0 104 2.978 90.7 141.1 119.0 155.4 72.1 67.0 98.4 50.9 61.6 95.0 69.0 0 105 1.174 120.0 159.5 143.5 143.9 43.4 93.6 43.4 76.0 103.7 47.0 68.9 0 123 3.136 72.0 115.9 96.8 134.0 93.6 55.0 122.7 55.6 50.5 119.3 80.4 24 78 3.098 58.6 104.4 79.3 125.6 107.4 40.0 70.9 123.3 128.5 97.6 131.1 CL6 0. -0.5430 0.4186 1.0286 1.000 1.57 0 CL4 2.811 0 CL7 2.710 59.9 0 P14 2.048 114.1 108.7 0 3 1.651 133.5 139.5 98.3 0 10 3.148 31.4 28.5 115.7 146.0 0 11 1.527 31.2 91.1 106.9 109.6 62.6 0 17 1.602 92.1 33.7 106.1 110.5 61.1 122.6 0 37 2.598 155.6 126.6 87.1 24.3 148.7 133.7 93.2 0 68 2.505 46.7 87.8 143.8 87.5 65.7 39.0 105.1 108.9 0 75 2.404 54.3 97.9 65.9 120.8 76.8 41.5 128.7 134.1 80.4 0 76 2.739 59.7 119.6 93.1 87.4 91.2 28.7 151.0 109.6 51.3 41.5 0 91 1.118 128.3 70.5 67.8 93.7 98.4 156.7 44.7 69.5 147.8 124.9 160.8 0 109 1.920 79.7 123.5 123.9 54.3 102.9 57.0 128.4 78.3 37.2 86.7 45.3 0 116 2.351 137.2 78.3 69.1 84.2 106.6 166.3 49.6 59.9 147.0 130.8 158.9 CL7 0. -0.8213 0.4287 1.0359 1.000 1.31 0 CL4 2.759 0 CL6 2.710 61.9 0 P15 1.985 130.1 134.6 0 P23 2.022 117.6 111.5 99.4 0 10 1.504 30.3 92.1 107.8 110.2 0 11 3.136 32.7 29.1 141.5 119.0 63.0 0 17 1.639 93.2 32.8 107.5 106.9 122.6 61.0 0 67 1.986 41.5 90.3 88.6 137.1 29.5 65.6 110.6 0 91 2.564 85.4 24.3 124.5 96.3 115.7 52.9 18.0 113.5 0 106 2.771 49.7 78.4 146.0 67.9 53.7 61.5 106.5 82.0 89.0 0 116 3.206 107.2 45.9 108.1 85.5 137.5 74.8 21.8 132.0 21.8 102.4 P8 0. -0.0310 0.3766 0.5611 1.000 2.14 0 CL3 2.786 0 P9 2.735 60.7 0 P20 1.993 118.3 113.3 0 5 1.614 126.3 131.3 103.3 0 15 1.543 91.3 31.7 107.5 107.8 0 19 1.545 29.7 90.4 109.3 107.2 120.5 0 22 2.679 152.0 123.7 86.6 27.2 93.0 133.8 0 26 3.134 31.8 29.2 116.9 139.8 60.6 61.4 148.1 0 57 3.362 143.1 99.9 97.8 42.3 69.7 144.4 23.8 125.3 0 62 2.455 117.3 153.2 91.5 25.1 132.9 90.8 44.4 144.8 65.2 0 99 1.859 88.8 57.8 55.5 144.6 61.6 106.8 117.4 67.9 107.5 145.9 0 101 1.852 128.3 67.6 80.5 88.9 38.1 158.0 64.7 96.5 47.0 109.0 61.6 0 117 3.313 152.7 92.8 63.7 75.2 63.9 173.0 48.0 121.1 40.8 89.1 69.9 P9 0. -0.2723 0.4372 0.5839 1.000 2.20 0 CL3 2.789 0 P8 2.735 60.6 0 P18 2.023 123.7 115.3 0 1 1.979 125.5 130.0 100.1 0 15 1.636 89.2 29.7 107.2 108.4 0 19 3.150 31.2 29.4 124.9 134.8 58.3 0 26 1.528 30.1 90.0 107.4 112.6 119.2 60.9 0 80 1.980 145.3 110.2 90.9 32.0 82.3 131.6 144.0 0 94 2.858 22.4 76.4 134.4 103.5 101.4 48.6 27.1 128.0 0 99 2.349 79.9 42.0 73.5 148.8 48.6 57.6 98.3 116.8 102.1 0 101 2.656 100.7 40.1 93.4 107.7 14.4 69.5 129.7 77.8 115.1 44.1 P10 0. 0.6373 0.0437 0.5116 1.000 1.01 0 CL2 1.984 0 73 1.376 73.2 0 81 3.263 56.5 119.6 0 120 2.106 154.5 88.9 123.1 20 57 3.354 138.2 123.8 116.0 67.0 32 110 2.689 94.5 98.4 115.3 106.3 48.7 P11 0. 1.0088 0.1224 0.2016 1.000 2.04 0 P16 2.788 0 P17 2.790 57.8 0 4 3.243 30.0 28.4 0 8 1.698 119.2 118.2 127.7 0 9 1.671 27.9 85.5 57.3 111.4 0 16 1.706 127.6 125.1 128.1 104.1 111.0 0 21 1.623 85.2 27.4 55.5 107.4 112.9 109.7 0 33 2.745 131.8 152.5 148.9 81.5 105.9 27.5 132.6 0 38 2.690 127.1 147.2 149.9 29.1 106.1 80.0 131.9 54.3 0 39 3.136 143.9 157.7 173.9 52.9 116.5 52.4 130.6 28.8 27.9 0 60 2.700 92.3 94.5 98.3 29.6 93.5 133.6 94.6 109.4 55.1 81.6 0 87 1.884 92.4 48.8 65.9 132.5 112.1 77.1 36.4 103.9 140.4 118.7 130.0 0 95 2.293 128.3 170.1 158.3 52.8 101.3 59.3 145.5 32.1 23.8 15.7 78.1 0 115 2.162 54.4 106.7 82.9 76.7 35.1 116.3 131.2 96.1 73.2 91.6 64.7 P12 0. 0.8050 0.2326 0.0356 1.000 2.53 0 P16 2.018 0 48 3.275 55.6 0 113 1.835 172.5 118.7 7 P14 3.610 138.6 100.0 43.7 P13 0. 1.2247 0.2047 0.0148 1.000 2.85 0 P17 2.031 0 98 2.578 71.2 0 114 1.341 90.7 131.1 0 124 2.655 71.7 63.9 152.5 0 126 1.989 161.8 125.8 73.0 119.9 18 P23 3.590 122.2 152.7 36.6 140.4 39.7 36 119 2.551 100.1 55.5 85.5 117.7 87.0 97.3 41 125 2.473 110.3 115.2 113.7 57.0 70.7 84.1 143.1 P14 0. -0.4894 0.3309 1.0469 1.000 1.11 0 CL6 2.048 0 37 3.227 53.5 0 75 2.441 64.1 107.9 0 91 1.927 32.5 49.0 92.6 0 116 2.508 61.1 49.3 121.7 29.5 4 P12 3.610 140.7 102.6 103.9 150.9 130.9 34 113 2.613 112.0 86.6 86.3 132.7 131.6 29.0 37 119 3.244 145.8 127.2 124.4 116.9 93.2 72.9 101.9 42 126 2.614 93.7 137.8 71.3 88.9 93.8 118.8 134.2 64.0 P15 0. -0.9479 0.4834 1.0940 1.000 1.45 0 CL7 1.985 0 93 1.220 125.8 0 122 1.970 84.2 147.2 16 P22 3.606 129.3 104.8 47.4 30 108 2.807 88.8 145.3 13.6 40.6 P16 0. 0.8514 0.1458 0.0565 1.000 2.07 0 P11 2.788 0 P12 2.018 115.6 0 P17 2.694 61.2 110.1 0 4 1.623 90.7 106.6 30.8 0 9 1.527 30.8 110.4 91.8 120.2 0 13 1.674 131.3 102.1 132.7 107.4 108.5 0 48 2.708 155.3 86.4 123.9 93.5 133.3 25.3 0 115 2.332 49.0 81.3 104.9 135.5 29.2 113.6 130.9 P17 0. 1.1253 0.1281 0.0447 1.000 2.29 0 P11 2.790 0 P13 2.031 117.3 0 P16 2.694 61.1 111.5 0 P22 1.994 127.9 101.8 134.1 0 4 1.542 92.4 106.7 32.5 108.6 0 21 1.543 29.0 109.3 90.1 108.0 120.8 0 87 2.100 42.5 137.1 90.5 85.5 110.8 31.4 40 122 2.928 84.5 157.9 75.0 63.1 66.9 91.3 61.2 P18 0. -0.4410 0.4027 0.5237 1.000 1.84 0 P9 2.023 0 72 1.212 109.2 23 74 2.661 159.1 82.8 28 100 3.136 160.1 51.2 37.3 38 120 1.908 120.9 70.1 78.8 53.6 P19 0. 0.3749 0.2642 0.5897 1.000 1.94 0 CL1 2.015 0 7 3.267 53.4 0 62 2.855 121.1 108.3 0 74 2.349 91.6 126.9 52.7 0 89 3.209 56.6 98.5 77.2 35.0 0 102 2.146 73.0 83.6 165.1 127.2 110.6 0 103 1.801 36.9 57.3 157.4 119.1 87.4 37.4 0 123 3.277 78.7 114.2 58.1 13.7 22.3 125.9 109.1 P20 0. -0.0569 0.3013 0.4960 1.000 1.71 0 P8 1.993 0 22 3.243 55.6 0 62 3.202 50.0 35.2 0 90 3.301 74.5 123.8 93.8 0 99 1.797 58.5 97.3 108.0 73.8 0 117 3.017 80.0 47.0 82.3 149.4 78.7 14 P21 3.675 126.9 171.3 137.9 54.7 90.4 139.3 21 70 2.625 125.3 125.3 160.6 103.0 68.3 78.3 61.4 26 88 2.454 124.6 70.1 79.9 139.2 146.6 70.2 105.3 93.3 33 112 2.973 168.9 115.3 127.3 116.5 120.9 89.0 63.2 52.7 48.7 P21 0. 0.7513 0.1678 0.5588 1.000 1.83 0 CL2 1.995 0 61 3.311 62.2 0 70 3.339 85.3 36.4 0 102 2.624 70.7 109.4 94.0 0 103 3.276 49.2 91.1 86.3 22.3 0 118 2.727 84.7 31.0 51.9 140.1 121.9 13 P20 3.675 128.8 70.8 43.6 109.3 116.0 62.8 27 90 3.225 147.3 125.3 90.4 77.3 98.2 117.5 56.7 32 110 2.859 89.2 128.3 163.7 98.6 101.6 112.3 138.2 102.4 P22 0. 1.2400 0.0665 -0.0104 1.000 2.09 0 P17 1.994 0 98 2.086 83.5 0 108 2.348 78.4 132.0 0 124 2.163 84.3 81.4 139.1 9 P15 3.606 94.6 175.6 51.1 94.5 19 3 3.205 168.1 101.0 90.6 107.2 81.6 25 79 2.719 132.3 92.4 131.9 48.2 85.9 59.0 31 109 2.779 141.7 82.1 85.3 128.0 101.8 30.9 83.8 40 122 2.695 75.6 149.3 21.6 117.9 32.5 95.7 118.3 100.5 P23 0. -0.9101 0.3496 1.0635 1.000 0.74 0 CL7 2.022 0 106 2.749 69.1 5 P13 3.590 125.6 67.4 35 114 2.638 139.4 85.0 17.6 39 121 3.283 125.9 162.6 95.2 77.6 42 126 2.420 94.0 44.4 31.7 47.5 120.3 1 135. -0.3133 0.5235 0.5735 1.000 2.66 0 P9 1.979 0 80 1.092 74.1 2 72. 0.1900 0.1708 0.5503 1.000 1.22 0 CL1 1.594 0 7 1.391 122.8 3 71. -0.4016 0.4496 1.0694 1.000 1.88 0 CL6 1.651 0 37 1.287 123.8 0 109 1.646 71.2 162.6 4 71. 0.9823 0.1303 -0.0005 1.000 2.16 0 P11 3.243 0 P16 1.623 59.3 0 P17 1.542 59.3 116.7 5 70. 0.1194 0.3995 0.5345 1.000 2.46 0 P8 1.614 0 22 1.447 122.1 0 62 1.207 120.2 94.2 6 67. 0.4599 0.1421 0.5587 1.000 1.35 0 CL1 1.624 0 CL2 1.580 118.1 0 CL5 3.255 58.9 60.4 0 102 1.880 89.7 103.4 113.0 0 103 1.149 48.8 130.2 95.5 43.3 7 66. 0.1572 0.1579 0.6323 1.000 1.06 0 CL1 2.623 0 P19 3.267 38.1 0 2 1.391 30.7 58.8 0 40 1.327 120.9 85.9 118.2 0 63 1.448 113.0 131.5 120.3 120.9 8 64. 1.0429 0.1788 0.2701 1.000 2.37 0 P11 1.698 0 38 1.461 116.5 0 60 1.483 116.0 115.5 0 95 1.852 80.4 36.3 142.5 9 63. 0.8578 0.1327 0.1501 1.000 1.96 0 P11 1.671 0 P16 1.527 121.2 0 115 1.247 94.5 114.0 10 63. -0.8363 0.4409 0.9437 1.000 1.40 0 CL4 1.646 0 CL6 3.148 62.9 0 CL7 1.504 122.2 59.4 0 67 1.005 83.5 93.9 102.9 11 63. -0.5498 0.4291 0.9344 1.000 1.67 0 CL4 1.700 0 CL6 1.527 121.1 0 CL7 3.136 61.3 59.8 0 68 1.632 79.3 104.9 93.4 0 75 1.617 93.1 99.7 104.1 154.7 0 76 1.580 114.9 123.7 173.9 90.5 70.7 0 109 1.682 133.6 73.3 112.9 54.5 130.0 73.2 12 60. -0.1570 0.4359 0.8634 1.000 2.19 0 CL3 2.594 0 20 1.437 38.7 0 56 1.366 96.7 119.1 0 86 1.497 4.9 36.7 94.7 0 94 1.841 21.1 36.1 116.6 24.7 0 111 1.313 87.6 125.2 38.6 88.8 99.3 13 60. 0.7133 0.1110 0.0139 1.000 1.74 0 P16 1.674 0 48 1.392 123.8 14 59. 0.5820 0.1458 0.4055 1.000 1.59 0 CL1 3.192 0 CL2 1.589 59.4 0 CL5 1.676 60.8 120.1 0 61 1.754 130.2 124.9 93.1 0 81 1.593 175.9 118.0 121.6 47.9 15 59. -0.1391 0.4220 0.5273 1.000 2.30 0 CL3 3.215 0 P8 1.543 60.0 0 P9 1.636 60.2 118.7 0 99 1.764 77.6 68.0 87.3 0 101 1.146 143.6 85.7 144.7 78.5 16 58. 1.0042 0.0601 0.2629 1.000 1.65 0 P11 1.706 0 33 1.463 119.9 17 57. -0.6717 0.4307 1.0867 1.000 1.46 0 CL6 1.602 0 CL7 1.639 113.5 0 91 1.127 44.2 135.2 0 116 1.792 87.5 138.3 44.4 18 56. 0.4857 0.2093 0.1808 1.000 1.96 0 CL5 3.023 0 46 1.484 59.3 0 58 1.584 62.3 111.3 0 71 1.036 66.4 56.0 69.9 0 119 1.083 134.9 94.0 154.6 130.7 19 56. -0.0206 0.3617 0.6553 1.000 2.02 0 CL3 1.634 0 P8 1.545 122.4 0 P9 3.150 62.1 60.3 20 56. -0.0682 0.4315 0.7934 1.000 2.30 0 CL3 1.725 0 12 1.437 109.9 0 86 0.926 35.5 75.1 0 94 1.086 38.1 92.6 45.3 21 55. 1.1383 0.1181 0.1400 1.000 2.20 0 P11 1.623 0 P17 1.543 123.6 0 87 1.123 84.6 102.8 22 55. 0.1540 0.4076 0.4481 1.000 2.59 0 P8 2.679 0 P20 3.243 37.8 0 5 1.447 30.7 60.9 0 42 1.282 121.2 88.8 118.0 0 57 1.414 106.3 120.0 116.0 126.0 0 62 1.951 61.7 71.2 38.1 82.9 146.6 23 54. -0.6280 0.5005 0.7477 1.000 2.08 0 CL4 2.670 0 27 1.490 31.0 0 41 1.546 94.2 111.3 24 54. -0.2567 0.4137 1.1670 1.000 1.79 0 37 1.272 0 69 1.343 123.6 25 54. -0.1902 0.3235 0.7690 1.000 1.55 0 CL3 1.622 0 49 1.424 117.5 0 51 1.498 117.7 110.7 0 86 1.860 36.4 150.3 84.0 0 90 1.881 96.9 45.4 145.5 129.5 0 96 1.754 104.3 137.8 37.4 68.8 138.0 26 53. -0.2735 0.4153 0.6743 1.000 2.03 0 CL3 1.656 0 P8 3.134 62.4 0 P9 1.528 122.3 60.8 0 94 1.652 38.8 86.8 127.9 27 52. -0.7062 0.4983 0.8263 1.000 1.94 0 CL4 1.591 0 23 1.490 120.1 28 52. 0.0505 0.1889 0.7552 1.000 1.06 0 40 1.370 0 50 1.402 118.9 0 107 1.704 141.7 93.6 29 50. 0.3292 0.2037 0.4313 1.000 1.62 0 CL1 1.527 0 CL2 3.181 59.7 0 CL5 1.657 122.2 62.6 0 89 1.439 130.0 122.6 79.9 0 92 0.897 46.6 47.0 94.3 169.5 30 50. -0.7297 0.3812 0.8116 1.000 1.25 0 CL4 1.737 0 47 1.514 113.6 0 55 1.211 114.5 116.9 0 106 1.875 79.9 162.2 45.3 31 49. 0.3906 0.1454 0.2900 1.000 1.43 0 CL5 1.614 0 46 1.433 117.0 0 105 1.109 46.7 102.4 32 49. 0.5106 0.2476 0.3208 1.000 2.14 0 CL5 1.647 0 35 1.456 115.2 0 58 1.411 122.4 107.0 0 89 2.008 65.3 89.0 153.2 0 105 1.776 39.9 149.1 103.4 65.1 33 49. 0.9477 0.0637 0.3464 1.000 1.56 0 P11 2.745 0 16 1.463 32.6 0 39 1.513 90.1 113.8 0 95 1.460 56.6 88.8 44.1 34 48. 0.2264 0.4282 0.2889 1.000 2.87 0 43 1.391 0 53 1.494 121.7 0 84 1.133 156.5 40.8 35 48. 0.5876 0.2879 0.3765 1.000 2.43 0 CL5 2.623 0 32 1.456 34.6 0 70 1.406 104.3 120.6 36 48. 0.1420 0.0887 0.7441 1.000 0.59 0 50 1.412 0 63 1.333 122.0 37 47. -0.3627 0.4446 1.1466 1.000 1.86 0 CL6 2.598 0 P14 3.227 39.3 0 3 1.287 31.9 59.8 0 24 1.272 125.6 89.3 120.2 0 45 1.356 109.7 124.2 123.5 116.2 38 47. 0.9827 0.1735 0.3523 1.000 2.23 0 P11 2.690 0 8 1.461 34.4 0 39 1.468 93.2 117.8 0 78 1.646 99.9 87.8 67.0 0 95 1.097 57.4 91.6 49.1 105.9 0 112 1.017 128.6 119.4 121.0 127.3 116.3 0 118 1.475 124.1 149.6 74.1 122.0 75.4 49.1 39 46. 1.0001 0.1166 0.3970 1.000 1.90 0 P11 3.136 0 33 1.513 61.1 0 38 1.468 58.9 112.7 0 78 1.724 82.9 134.6 61.5 0 95 1.117 33.8 65.4 47.9 100.2 0 118 1.774 94.5 106.6 53.1 102.6 62.5 40 46. 0.0910 0.1990 0.6752 1.000 1.20 0 7 1.327 0 28 1.370 121.7 41 45. -0.6789 0.4520 0.6853 1.000 1.78 0 CL4 3.181 0 23 1.546 56.8 0 47 1.556 58.8 107.1 42 45. 0.2316 0.3685 0.4148 1.000 2.47 0 22 1.282 0 53 1.392 122.8 0 74 1.942 128.9 102.2 0 100 1.159 124.9 44.9 70.8 0 123 1.611 164.5 71.5 35.9 59.5 43 45. 0.1453 0.4704 0.3280 1.000 3.00 0 34 1.391 0 57 1.394 119.7 0 59 1.857 169.0 49.5 44 45. 0.7209 0.1067 -0.1388 1.000 1.80 0 48 1.323 0 66 1.357 131.0 0 77 1.149 110.2 44.3 45 42. -0.4261 0.4727 1.2099 1.000 1.92 0 37 1.356 0 82 1.367 119.4 0 85 1.761 138.4 62.2 46 42. 0.4598 0.1481 0.2123 1.000 1.56 0 CL5 2.599 0 18 1.484 91.4 0 31 1.433 33.6 115.0 0 71 1.247 84.6 43.5 118.2 0 105 1.992 25.5 82.1 32.9 94.1 0 119 1.896 117.7 34.7 125.4 72.3 98.5 47 42. -0.6592 0.3905 0.7296 1.000 1.42 0 CL4 2.723 0 30 1.514 35.8 0 41 1.556 91.9 117.7 48 41. 0.6636 0.1207 -0.0675 1.000 1.78 0 P12 3.275 0 P16 2.708 38.0 0 13 1.392 61.3 30.9 0 44 1.323 115.8 113.0 129.0 0 65 1.409 89.2 116.9 108.5 122.5 0 77 2.030 142.5 143.6 145.4 32.1 98.2 49 41. -0.2594 0.2785 0.7207 1.000 1.24 0 CL3 2.606 0 25 1.424 33.5 0 90 1.344 75.9 85.5 50 41. 0.0706 0.1320 0.7901 1.000 0.74 0 28 1.402 0 36 1.412 118.6 51 41. -0.2592 0.3324 0.8505 1.000 1.48 0 CL3 2.670 0 25 1.498 32.5 0 56 1.682 86.6 112.4 0 96 1.069 78.2 84.4 45.4 0 111 1.545 80.6 113.0 31.5 74.7 52 40. 0.5396 0.1376 -0.2243 1.000 1.81 0 64 1.589 0 66 1.419 116.6 0 77 1.646 96.7 35.7 53 40. 0.2722 0.3721 0.3323 1.000 2.57 0 34 1.494 0 42 1.392 113.7 0 84 0.976 49.3 157.2 0 100 0.997 114.1 55.1 140.8 0 104 1.664 145.1 96.0 96.7 97.6 0 123 1.763 168.1 60.0 139.6 54.1 46.2 54 40. -0.2698 0.4325 1.3148 1.000 1.81 0 69 1.398 0 82 1.317 109.6 55 39. -0.7215 0.3319 0.8423 1.000 0.96 0 CL4 2.495 0 30 1.211 39.3 0 106 1.337 66.8 94.7 56 39. -0.1821 0.3858 0.9094 1.000 1.85 0 CL3 3.071 0 12 1.366 57.0 0 51 1.682 60.2 111.3 0 96 1.202 59.3 114.5 39.3 0 111 0.887 68.0 67.5 65.7 101.6 57 39. 0.1027 0.4602 0.4091 1.000 2.85 0 P8 3.362 0 22 1.414 49.9 0 43 1.394 154.0 116.0 0 59 1.425 115.7 160.5 82.4 58 38. 0.5802 0.2462 0.2448 1.000 2.25 0 CL5 2.683 0 18 1.584 86.2 0 32 1.411 31.2 106.7 0 71 1.567 76.6 38.4 107.3 59 37. 0.0450 0.5184 0.3987 1.000 3.12 0 43 1.857 0 57 1.425 48.1 0 110 1.891 67.1 100.2 60 35. 1.0436 0.2399 0.2342 1.000 2.74 0 P11 2.700 0 8 1.483 34.4 0 121 1.736 149.8 142.4 61 34. 0.7076 0.1875 0.3548 1.000 2.00 0 CL2 2.965 0 CL5 2.492 61.8 0 P21 3.311 36.6 91.7 0 14 1.754 26.1 42.2 62.6 0 81 1.367 66.6 90.6 84.7 59.9 0 112 2.020 113.0 165.1 79.0 137.0 100.1 0 118 1.709 82.7 144.4 55.3 104.2 75.0 33.5 62 34. 0.2210 0.3702 0.5517 1.000 2.40 0 P8 2.455 0 P19 2.855 123.3 0 P20 3.202 38.5 95.0 0 5 1.207 34.6 156.4 61.8 0 22 1.951 73.9 134.0 73.5 47.7 63 33. 0.1784 0.0983 0.6656 1.000 0.73 0 7 1.448 0 36 1.333 117.2 64 33. 0.4748 0.1584 -0.1392 1.000 1.82 0 52 1.589 0 65 1.329 123.9 0 97 1.841 84.7 83.4 65 32. 0.5346 0.1496 -0.0643 1.000 1.80 0 48 1.409 0 64 1.329 113.3 66 32. 0.6773 0.1159 -0.2192 1.000 1.84 0 44 1.357 0 52 1.419 111.7 0 77 0.965 56.3 85.0 67 31. -0.8234 0.4853 0.9405 1.000 1.68 0 CL4 1.829 0 CL7 1.986 92.5 0 10 1.005 63.4 47.6 0 122 1.933 156.0 85.2 98.7 68 31. -0.5499 0.5016 0.9236 1.000 2.09 0 CL4 2.126 0 CL6 2.505 74.2 0 11 1.632 51.8 36.1 0 109 1.517 116.1 50.0 64.4 69 31. -0.2020 0.4110 1.2451 1.000 1.80 0 24 1.343 0 54 1.398 123.1 70 30. 0.7184 0.2716 0.4097 1.000 2.47 0 P21 3.339 0 35 1.406 121.0 71 30. 0.5615 0.1819 0.2074 1.000 1.87 0 CL5 2.775 0 18 1.036 93.6 0 46 1.247 68.8 80.5 0 58 1.567 70.1 71.7 128.0 0 119 1.926 109.2 25.3 69.7 95.9 72 30. -0.4408 0.4173 0.4508 1.000 1.97 0 P18 1.212 38 120 1.881 72.6 73 29. 0.5123 0.0505 0.5490 1.000 0.89 0 CL2 2.062 0 P10 1.376 67.1 74 29. 0.3793 0.3213 0.4666 1.000 2.34 0 P19 2.349 0 42 1.942 128.4 0 89 1.863 98.6 89.8 0 100 1.906 162.0 35.0 89.6 0 123 1.140 137.0 56.0 41.4 48.3 75 28. -0.5355 0.3609 0.9021 1.000 1.31 0 CL4 2.409 0 CL6 2.404 71.5 0 P14 2.441 115.4 50.0 0 11 1.617 44.8 38.7 88.4 0 76 1.850 79.8 79.0 108.9 53.7 76 28. -0.4205 0.4240 0.8770 1.000 1.81 0 CL4 2.765 0 CL6 2.739 61.4 0 11 1.580 33.9 27.6 0 75 1.850 59.0 59.5 55.6 0 109 1.946 80.5 44.5 55.8 103.9 0 111 1.693 166.7 113.0 140.2 107.7 104.0 77 28. 0.6405 0.0852 -0.1839 1.000 1.61 0 44 1.149 0 48 2.030 37.7 0 52 1.646 109.3 97.4 0 66 0.965 79.4 103.2 59.2 78 28. 1.1403 0.1638 0.3915 1.000 2.33 0 38 1.646 0 39 1.724 51.6 79 28. -0.3413 0.5589 1.1665 1.000 2.53 0 85 1.877 80 27. -0.2807 0.5092 0.5120 1.000 2.64 0 P9 1.980 0 1 1.092 73.9 81 27. 0.7094 0.1265 0.3510 1.000 1.65 0 CL2 2.728 0 CL5 2.855 60.9 0 P10 3.263 37.4 89.8 0 14 1.593 30.9 30.0 62.1 0 61 1.367 86.0 60.8 122.0 72.2 0 118 1.891 86.7 113.6 95.9 103.0 60.8 82 27. -0.3767 0.4651 1.2901 1.000 1.89 0 45 1.367 0 54 1.317 126.8 0 85 1.651 70.7 134.8 83 27. 0.8165 0.3013 0.2323 1.000 2.84 0 121 1.545 84 26. 0.2644 0.3818 0.2729 1.000 2.65 0 34 1.133 0 53 0.976 89.9 0 100 1.859 86.0 19.8 0 104 2.026 143.5 54.7 63.5 85 26. -0.4024 0.5370 1.2723 1.000 2.28 0 45 1.761 0 79 1.877 75.0 0 82 1.651 47.1 111.1 86 26. -0.1352 0.4025 0.7839 1.000 2.06 0 CL3 1.110 0 12 1.497 168.5 0 20 0.926 115.5 68.1 0 25 1.860 60.1 122.3 152.0 0 94 0.788 68.4 102.9 78.1 119.5 0 111 1.970 134.4 41.8 109.6 83.0 116.6 87 26. 1.1238 0.0685 0.1460 1.000 1.89 0 P11 1.884 0 P17 2.100 88.7 0 21 1.123 59.0 45.8 0 108 1.977 131.6 85.1 130.8 89 26. 0.3433 0.2603 0.3896 1.000 1.99 0 CL1 2.689 0 CL5 1.996 71.3 0 P19 3.209 38.7 100.7 0 29 1.439 25.8 54.8 64.5 0 32 2.008 112.3 48.6 119.9 102.7 0 74 1.863 85.1 130.2 46.4 110.9 109.2 0 104 1.453 163.9 118.6 139.1 148.6 82.6 95.8 0 123 1.259 120.1 148.2 81.9 144.9 102.5 36.8 59.0 90 26. -0.1348 0.2672 0.6895 1.000 1.33 0 CL3 2.626 0 P20 3.301 87.4 0 25 1.881 37.8 124.0 0 49 1.344 74.3 122.7 49.0 91 26. -0.5773 0.4012 1.0900 1.000 1.40 0 CL6 1.118 0 CL7 2.564 85.2 0 P14 1.927 79.7 119.2 0 17 1.127 91.1 26.8 145.9 0 116 1.262 162.0 109.0 101.7 97.0 92 26. 0.3369 0.1692 0.4595 1.000 1.42 0 CL1 1.120 0 CL2 2.652 82.9 0 CL5 1.943 129.1 74.2 0 29 0.897 97.9 118.6 58.3 93 25. -0.9434 0.4949 1.1684 1.000 1.48 0 P15 1.220 94 25. -0.1549 0.4263 0.7492 1.000 2.19 0 CL3 1.100 0 P9 2.858 75.3 0 12 1.841 121.8 153.3 0 20 1.086 104.3 150.5 51.3 0 26 1.652 70.8 25.0 135.1 173.2 0 86 0.788 69.8 142.1 52.4 56.6 123.8 95 25. 0.9431 0.1286 0.3377 1.000 1.94 0 P11 2.293 0 8 1.852 46.9 0 33 1.460 91.2 130.1 0 38 1.097 98.8 52.1 151.7 0 39 1.117 130.5 113.0 70.5 83.1 0 112 1.796 112.8 72.3 155.9 30.5 93.6 0 118 1.602 145.2 110.1 119.1 63.1 79.2 37.8 96 25. -0.1564 0.3396 0.8749 1.000 1.63 0 CL3 2.666 0 25 1.754 36.1 0 51 1.069 78.7 58.2 0 56 1.202 97.9 125.8 95.3 0 111 1.631 79.4 97.1 66.0 32.2 97 24. 0.5990 0.2206 -0.1441 1.000 2.32 0 64 1.841 98 24. 1.4039 0.1201 0.0321 1.000 2.56 0 P13 2.578 0 P22 2.086 83.4 99 24. -0.2009 0.3479 0.5213 1.000 1.80 0 P8 1.859 0 P9 2.349 80.1 0 P20 1.797 66.0 146.1 0 15 1.764 50.3 44.1 107.0 0 101 1.902 59.0 76.5 84.4 36.2 100 24. 0.3342 0.3788 0.3823 1.000 2.66 0 42 1.159 0 53 0.997 80.1 0 74 1.906 74.2 125.8 0 84 1.859 98.0 19.4 139.4 0 123 1.429 76.2 91.5 36.5 102.9 101 24. -0.1048 0.4079 0.4624 1.000 2.29 0 P8 1.852 0 P9 2.656 72.2 0 15 1.146 56.2 20.8 0 99 1.902 59.4 59.4 65.3 0 117 1.833 128.1 156.7 175.5 117.6 102 24. 0.5267 0.2008 0.6337 1.000 1.73 0 CL2 2.721 0 P19 2.146 107.2 0 P21 2.624 43.8 127.2 0 6 1.880 34.4 92.0 77.6 0 103 1.307 65.5 56.8 108.2 37.1 103 24. 0.4202 0.1862 0.5857 1.000 1.55 0 CL1 1.224 0 CL2 2.483 89.0 0 P19 1.801 81.1 132.7 0 P21 3.276 118.7 37.5 111.5 0 6 1.149 86.3 29.1 158.5 60.1 0 102 1.307 156.7 85.9 85.8 49.6 99.7 104 24. 0.3027 0.2994 0.3207 1.000 2.20 0 CL5 2.978 0 53 1.664 152.5 0 84 2.026 160.4 28.6 0 89 1.453 36.1 123.3 151.3 0 123 1.347 83.9 70.8 98.1 53.3 105 24. 0.3783 0.1933 0.3059 1.000 1.68 0 CL5 1.174 0 31 1.109 89.9 0 32 1.776 64.1 127.6 0 46 1.992 107.5 44.6 98.5 106 24. -0.7953 0.3458 0.9088 1.000 0.92 0 CL4 2.322 0 CL7 2.771 64.9 0 P23 2.749 107.8 43.0 0 30 1.875 47.4 111.6 153.1 0 55 1.337 81.2 143.5 165.0 40.1 42 126 1.975 125.9 85.0 59.0 139.9 106.1 107 23. -0.0744 0.2077 0.8230 1.000 0.99 0 28 1.704 108 23. 1.0823 0.0068 0.0605 1.000 1.53 0 P22 2.348 0 87 1.977 79.5 40 122 1.006 99.0 122.5 109 23. -0.4288 0.4759 0.9742 1.000 2.05 0 CL4 3.108 0 CL6 1.920 62.9 0 3 1.646 117.1 54.5 0 11 1.682 23.3 49.6 102.6 0 68 1.517 37.9 92.8 136.7 61.1 0 76 1.946 61.3 90.2 121.2 51.0 81.4 110 23. 0.1961 0.5588 0.3525 1.000 3.55 0 59 1.891 111 23. -0.2561 0.3981 0.8803 1.000 1.85 0 CL3 2.859 0 12 1.313 65.1 0 51 1.545 67.1 123.7 0 56 0.887 95.3 74.0 82.8 0 76 1.693 114.6 117.8 107.9 150.0 0 86 1.970 16.1 49.4 79.2 86.3 122.7 0 96 1.631 66.4 93.9 39.2 46.2 146.2 68.4 112 23. 0.9119 0.2041 0.3702 1.000 2.32 0 38 1.017 0 61 2.020 120.5 0 95 1.796 33.2 88.0 0 118 1.116 87.4 57.7 61.6 113 23. 0.7627 0.3090 0.0021 1.000 2.94 0 P12 1.835 114 22. 1.1538 0.2351 0.0715 1.000 2.92 0 P13 1.341 115 22. 0.8224 0.1756 0.1944 1.000 2.14 0 P11 2.162 0 P16 2.332 76.6 0 9 1.247 50.4 36.7 116 22. -0.5809 0.3892 1.1669 1.000 1.29 0 CL6 2.351 0 CL7 3.206 55.9 0 P14 2.508 49.7 84.8 0 17 1.792 42.9 19.9 84.1 0 91 1.262 8.5 49.1 48.8 38.6 117 22. -0.0560 0.3909 0.3553 1.000 2.30 0 P8 3.313 0 P20 3.017 36.3 0 101 1.833 26.1 55.4 118 22. 0.8598 0.1671 0.4037 1.000 2.03 0 CL2 3.227 0 P21 2.727 38.0 0 38 1.475 169.8 148.0 0 39 1.774 120.2 112.1 52.7 0 61 1.709 65.7 93.7 114.7 142.5 0 81 1.891 57.5 95.5 114.9 104.3 44.3 0 95 1.602 128.3 145.2 41.5 38.2 106.6 81.0 0 112 1.116 144.8 128.8 43.5 94.9 88.7 119.7 80.6 119 22. 0.4208 0.2035 0.1250 1.000 1.88 0 18 1.083 0 46 1.896 51.3 0 71 1.926 24.1 38.1 120 22. 0.5983 -0.0487 0.5025 1.000 0.44 0 P10 2.106 12 P18 1.908 135.7 22 72 1.881 121.1 37.3 121 22. 0.9737 0.3107 0.2460 1.000 3.06 0 60 1.736 0 83 1.545 104.2 122 22. -1.0011 0.5099 0.9801 1.000 1.60 0 P15 1.970 0 67 1.933 90.6 30 108 1.006 138.9 117.0 123 22. 0.3419 0.3162 0.3987 1.000 2.30 0 CL5 3.136 0 P19 3.277 79.0 0 42 1.611 158.1 98.9 0 53 1.763 132.6 147.0 48.5 0 74 1.140 99.0 29.3 88.1 127.4 0 89 1.259 19.6 75.8 138.6 129.8 101.8 0 100 1.429 153.0 121.5 44.3 34.4 95.2 162.7 0 104 1.347 70.8 141.5 100.4 63.0 169.5 67.7 95.2 124 22. 1.2409 0.1295 -0.1128 1.000 2.51 0 P13 2.655 0 P22 2.163 80.1 126 22. 1.2671 0.2908 -0.0011 1.000 3.41 0 P13 1.989 29 106 1.975 129.6 Atom Code x y z Height Symmetry transformation CL1 1 1.3422 0.1884 0.5241 2.64 1.0000+X 0.0000+Y 0.0000+Z CL5 2 1.4514 0.1868 0.3651 2.83 1.0000+X 0.0000+Y 0.0000+Z P10 3 0.3627 0.5437 0.4884 3.58 1.0000-X 0.5000+Y 1.0000-Z P12 4 -0.1950 0.2326 1.0356 0.89 -1.0000+X 0.0000+Y 1.0000+Z P13 5 -0.7753 0.2047 1.0148 0.08 -2.0000+X 0.0000+Y 1.0000+Z P13 6 0.2247 0.2047 0.0148 1.72 -1.0000+X 0.0000+Y 0.0000+Z P14 7 0.5106 0.3309 0.0469 2.75 1.0000+X 0.0000+Y -1.0000+Z P14 8 1.5106 0.3309 0.0469 3.89 2.0000+X 0.0000+Y -1.0000+Z P15 9 0.9479 -0.0166 -0.0940 1.32 0.0000-X -0.5000+Y 1.0000-Z P17 10 -1.1253 0.6281 0.9553 2.15 0.0000-X 0.5000+Y 1.0000-Z P18 11 0.5590 0.4027 0.5237 2.98 1.0000+X 0.0000+Y 0.0000+Z P18 12 0.4410 -0.0973 0.4763 0.00 0.0000-X -0.5000+Y 1.0000-Z P20 13 0.9431 0.3013 0.4960 2.85 1.0000+X 0.0000+Y 0.0000+Z P21 14 -0.2487 0.1678 0.5588 0.70 -1.0000+X 0.0000+Y 0.0000+Z P21 15 0.2487 0.6678 0.4412 4.19 1.0000-X 0.5000+Y 1.0000-Z P22 16 -1.2400 0.5665 1.0104 1.63 0.0000-X 0.5000+Y 1.0000-Z P22 17 -0.2400 0.5665 1.0104 2.77 1.0000-X 0.5000+Y 1.0000-Z P23 18 1.0899 0.3496 0.0635 3.51 2.0000+X 0.0000+Y -1.0000+Z 3 19 1.4016 -0.0504 -0.0694 1.63 1.0000-X -0.5000+Y 1.0000-Z 57 20 0.8973 -0.0398 0.5909 0.79 1.0000-X -0.5000+Y 1.0000-Z 70 21 -0.2816 0.2716 0.4097 1.33 -1.0000+X 0.0000+Y 0.0000+Z 72 22 0.4408 -0.0827 0.5492 0.05 0.0000-X -0.5000+Y 1.0000-Z 74 23 -0.6207 0.3213 0.4666 1.20 -1.0000+X 0.0000+Y 0.0000+Z 78 24 0.1403 0.1638 0.3915 1.20 -1.0000+X 0.0000+Y 0.0000+Z 79 25 1.3413 0.0589 -0.1665 2.24 1.0000-X -0.5000+Y 1.0000-Z 88 26 0.0970 0.2670 0.3871 1.75 0.0000+X 0.0000+Y 0.0000+Z 90 27 0.8652 0.2672 0.6895 2.47 1.0000+X 0.0000+Y 0.0000+Z 100 28 -0.6658 0.3788 0.3823 1.52 -1.0000+X 0.0000+Y 0.0000+Z 106 29 1.2047 0.3458 -0.0912 3.70 2.0000+X 0.0000+Y -1.0000+Z 108 30 -1.0823 0.5068 0.9395 1.51 0.0000-X 0.5000+Y 1.0000-Z 109 31 1.4288 -0.0241 0.0258 1.77 1.0000-X -0.5000+Y 1.0000-Z 110 32 0.8039 0.0588 0.6475 1.22 1.0000-X -0.5000+Y 1.0000-Z 112 33 -0.0881 0.2041 0.3702 1.18 -1.0000+X 0.0000+Y 0.0000+Z 113 34 -0.2373 0.3090 1.0021 1.30 -1.0000+X 0.0000+Y 1.0000+Z 114 35 -0.8462 0.2351 1.0715 0.15 -2.0000+X 0.0000+Y 1.0000+Z 119 36 1.4208 0.2035 0.1250 3.01 1.0000+X 0.0000+Y 0.0000+Z 119 37 -0.5792 0.2035 1.1250 0.24 -1.0000+X 0.0000+Y 1.0000+Z 120 38 -0.5983 0.4513 0.4975 1.96 0.0000-X 0.5000+Y 1.0000-Z 121 39 -1.0263 0.3107 1.2460 0.29 -2.0000+X 0.0000+Y 1.0000+Z 122 40 1.0011 0.0099 0.0199 1.48 0.0000-X -0.5000+Y 1.0000-Z 125 41 1.1662 0.2335 -0.1313 3.03 1.0000+X 0.0000+Y -1.0000+Z 126 42 -0.7329 0.2908 0.9989 0.63 -2.0000+X 0.0000+Y 1.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 88 26. 0.0970 0.2670 0.3871 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 125 22. 0.1662 0.2335 0.8687 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0927 finished at 16:49:31 Total CPU time: 17.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++