+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 17:17:50 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01ESP001 in P2(1) CELL 0.71073 7.8231 12.9445 17.3686 90 95.668 90 ZERR 2 0.0002 0.0003 0.0004 0 0.001 0 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C N O S H UNIT 72 4 20 2 76 V = 1750.25 At vol = 17.9 F(000) = 728.0 mu = 0.15 mm-1 Max single Patterson vector = 54.9 cell wt = 1381.49 rho = 1.311 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 15087 Reflections read, of which 15 rejected Maximum h, k, l and 2-Theta = 10. 16. 22. 54.95 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 0 0 68.91 2.36 21.16 1 2 2 382.64 9.52 52.19 1 2 3 134.29 0.22 158.44 1 3 3 166.82 2.18 45.67 0 4 4 693.21 8.44 125.02 2 7 5 35.41 0.68 8.55 2 9 5 38.15 0.92 18.23 4 11 6 20.31 0.86 5.72 3 5 7 64.78 0.83 11.84 4 8 7 89.38 1.05 19.10 0 11 7 70.49 0.77 32.96 -1 6 8 19.39 0.32 5.28 -1 7 8 38.05 0.44 10.48 -1 6 9 41.40 0.80 8.49 7 0 13 109.91 6.95 42.31 -2 7 14 10.71 0.56 15.78 4184 Unique reflections, of which 3736 observed R(int) = 0.0878 R(sigma) = 0.0608 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. 31. 78. 124. 155. 181. 128. 169. 240. 311. 459. 662. 877. N(measured) 19. 32. 79. 124. 155. 182. 131. 171. 249. 324. 475. 707. 1095. N(theory) 19. 32. 79. 124. 155. 182. 131. 171. 249. 324. 475. 707. 1099. 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 = 8338 / 20920 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1251 1019 815 651 488 395 309 233 173 127 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.670 0.988 0.595 0.749 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 01ESP001 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 15 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 284 mtpr 40 mnqr 10 TREF np 256. nE 425 kapscal 0.800 ntan 3 wn -0.663 FMAP code 8 PLAN npeaks -66 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 284 Reflections and 4014. unique TPR for phase annealing 425 Phases refined using 13478. unique TPR 538 Reflections and 21482. unique TPR for R(alpha) 0.2 seconds CPU time 18021 Unique negative quartets found, 3808 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 7256 / 71144 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 0 2 2.618 0.41 0 0 8 1.928 0.50 6 0 4 1.981 0.19 -4 0 8 1.638 0.67 2 0 12 1.704 0.29 2 0 4 1.380 0.74 Expected value of Sigma-1 = 0.465 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -4 0 3 2.977 0 or 180 at random -1 0 6 2.303 0 or 180 at random 1 2 1 2.244 random phase -4 2 1 2.472 random phase -1 1 3 2.135 random phase -1 0 3 2.158 0 or 180 at random 0 1 5 2.060 random phase 0 7 2 2.134 random phase 2 2 2 1.940 random phase 1 3 4 1.862 random phase 0 0 8 1.928 0 or 180 at random 1 2 0 1.590 random phase -1 5 6 1.809 random phase 6 0 4 1.981 180 sigma-1 = 0.191 -3 3 2 1.766 random phase 2 1 2 1.665 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 707 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 16471 / 130439 0.0 seconds CPU time STRUCTURE SOLUTION for 01ESP001 in P2(1) Phase annealing cycle: 1 Beta = 0.17776 Ralpha 0.199 0.143 0.174 0.163 0.194 0.201 0.219 0.129 0.124 0.138 0.128 0.181 0.143 0.130 0.161 0.250 0.138 0.126 0.183 0.146 Nqual -0.029 0.288-0.200-0.044-0.143-0.069-0.090 0.161-0.002 0.351 0.409-0.174 0.034-0.089-0.083-0.322 0.418 0.400-0.078 0.008 Mabs 0.809 1.033 0.861 0.864 0.800 0.830 0.753 1.060 0.946 1.266 1.093 0.826 0.913 0.912 0.922 0.752 1.056 1.275 0.832 0.891 Phase annealing cycle: 2 Beta = 0.19752 Ralpha 0.274 0.147 0.246 0.190 0.333 0.230 0.401 0.147 0.119 0.109 0.100 0.245 0.225 0.164 0.198 0.307 0.148 0.095 0.309 0.201 Nqual -0.293 0.050-0.456-0.290-0.427-0.287-0.377-0.079-0.315-0.094 0.005-0.502-0.254-0.326-0.279-0.477-0.011-0.109-0.300-0.177 Mabs 0.737 0.956 0.748 0.830 0.687 0.775 0.646 0.922 0.964 1.050 1.047 0.751 0.787 0.856 0.821 0.703 0.914 1.064 0.714 0.798 Phase annealing cycle: 3 Beta = 0.21946 Ralpha 0.201 0.138 0.205 0.153 0.311 0.236 0.383 0.137 0.086 0.095 0.096 0.269 0.186 0.148 0.176 0.284 0.131 0.095 0.209 0.187 Nqual -0.294-0.062-0.365-0.179-0.375-0.408-0.341-0.106-0.433-0.126-0.117-0.464-0.182-0.318-0.327-0.449 0.002-0.055-0.111-0.188 Mabs 0.815 0.988 0.797 0.891 0.701 0.769 0.661 0.950 1.090 1.090 1.088 0.731 0.839 0.894 0.883 0.721 0.944 1.094 0.804 0.818 Phase annealing cycle: 4 Beta = 0.24385 Ralpha 0.175 0.121 0.188 0.129 0.269 0.187 0.350 0.127 0.085 0.104 0.103 0.257 0.171 0.139 0.143 0.229 0.129 0.093 0.196 0.192 Nqual -0.295-0.005-0.304-0.185-0.392-0.336-0.380-0.146-0.465-0.022-0.280-0.452-0.179-0.334-0.372-0.464-0.007-0.154-0.198-0.340 Mabs 0.862 0.997 0.833 0.964 0.734 0.821 0.686 0.960 1.105 1.107 1.081 0.750 0.874 0.896 0.899 0.768 0.949 1.091 0.829 0.802 Phase annealing cycle: 5 Beta = 0.27094 Ralpha 0.136 0.126 0.176 0.118 0.198 0.142 0.270 0.116 0.080 0.097 0.093 0.280 0.160 0.125 0.135 0.197 0.124 0.095 0.179 0.176 Nqual -0.217-0.003-0.231-0.121-0.431-0.182-0.295-0.070-0.482-0.070-0.284-0.414-0.192-0.239-0.384-0.436-0.188-0.152-0.303-0.303 Mabs 0.924 0.996 0.873 1.036 0.793 0.908 0.758 0.995 1.120 1.099 1.112 0.741 0.893 0.937 0.923 0.804 0.951 1.120 0.840 0.829 Phase annealing cycle: 6 Beta = 0.30105 Ralpha 0.148 0.118 0.171 0.111 0.202 0.134 0.195 0.118 0.080 0.092 0.092 0.244 0.162 0.118 0.123 0.169 0.118 0.089 0.167 0.153 Nqual -0.165-0.062-0.052-0.039-0.398-0.166-0.171-0.076-0.534-0.187-0.254-0.352-0.163-0.222-0.369-0.330-0.161-0.223-0.328-0.273 Mabs 0.938 1.013 0.917 1.052 0.793 0.928 0.811 0.987 1.097 1.120 1.118 0.766 0.912 0.949 0.944 0.864 0.971 1.122 0.858 0.858 Phase annealing cycle: 7 Beta = 0.33450 Ralpha 0.125 0.121 0.160 0.098 0.162 0.135 0.175 0.131 0.082 0.089 0.086 0.222 0.138 0.116 0.124 0.149 0.118 0.084 0.155 0.143 Nqual -0.088-0.081-0.036-0.097-0.353-0.202-0.272-0.030-0.485-0.271-0.301-0.376-0.143-0.226-0.360-0.217-0.149-0.272-0.290-0.344 Mabs 0.980 1.004 0.924 1.060 0.830 0.938 0.848 0.987 1.117 1.119 1.122 0.781 0.964 0.955 0.937 0.917 0.963 1.111 0.865 0.868 Phase annealing cycle: 8 Beta = 0.37166 Ralpha 0.119 0.124 0.150 0.094 0.163 0.134 0.153 0.128 0.082 0.082 0.089 0.206 0.144 0.127 0.132 0.139 0.126 0.083 0.152 0.149 Nqual -0.102-0.046-0.086-0.173-0.207-0.078-0.251-0.002-0.512-0.302-0.387-0.412-0.151-0.154-0.359-0.277-0.151-0.319-0.339-0.350 Mabs 1.026 1.036 0.931 1.065 0.855 0.973 0.888 0.991 1.125 1.114 1.122 0.805 0.943 0.949 0.930 0.933 0.973 1.126 0.866 0.866 Phase annealing cycle: 9 Beta = 0.41296 Ralpha 0.115 0.116 0.144 0.098 0.155 0.126 0.138 0.123 0.087 0.080 0.081 0.217 0.141 0.122 0.142 0.134 0.132 0.086 0.145 0.152 Nqual -0.086-0.213-0.167-0.177-0.137-0.087-0.240-0.043-0.483-0.410-0.326-0.335-0.191-0.112-0.388-0.269-0.090-0.373-0.315-0.329 Mabs 1.025 1.037 0.929 1.061 0.888 0.996 0.919 0.981 1.119 1.113 1.110 0.808 0.953 0.963 0.930 0.929 0.981 1.131 0.897 0.875 Phase annealing cycle: 10 Beta = 0.45884 Ralpha 0.121 0.123 0.135 0.101 0.136 0.144 0.124 0.124 0.090 0.083 0.081 0.207 0.144 0.119 0.142 0.138 0.127 0.091 0.127 0.150 Nqual -0.086-0.133-0.268-0.189-0.181-0.057-0.285-0.068-0.530-0.395-0.379-0.326-0.216-0.131-0.333-0.344-0.100-0.358-0.299-0.281 Mabs 1.019 1.024 0.932 1.066 0.927 0.986 0.915 0.988 1.123 1.116 1.120 0.814 0.933 0.967 0.940 0.944 0.980 1.129 0.908 0.877 Phase refinement cycle: 1 Ralpha 0.260 0.224 0.286 0.194 0.298 0.228 0.333 0.267 0.146 0.147 0.150 0.458 0.289 0.254 0.276 0.306 0.315 0.149 0.370 0.395 Nqual 0.430 0.369 0.277 0.324 0.254 0.445 0.210 0.418-0.281-0.071-0.156 0.019 0.190 0.343 0.155 0.091 0.356-0.235-0.012 0.092 Mabs 0.814 0.861 0.756 0.898 0.744 0.864 0.707 0.790 0.929 0.937 0.916 0.651 0.760 0.783 0.774 0.753 0.738 0.935 0.683 0.677 Phase refinement cycle: 2 Ralpha 0.172 0.157 0.159 0.145 0.168 0.169 0.170 0.170 0.107 0.105 0.109 0.195 0.145 0.180 0.164 0.171 0.180 0.107 0.152 0.158 Nqual 0.206 0.182 0.232 0.099 0.150 0.184 0.320 0.329-0.667-0.581-0.625 0.019 0.084 0.324-0.144-0.010 0.392-0.642-0.107 0.191 Mabs 1.069 1.153 1.070 1.173 1.033 1.157 1.054 1.077 1.202 1.201 1.204 0.974 1.075 1.083 1.042 1.045 1.030 1.202 1.012 1.051 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.171 0.016 -0.442 1.016 0.633 --+-- - 810089. 0.164 -0.032 0.996 1.091 0.562 ---+- + 1953293. 0.165 0.044 0.835 1.018 0.665 +--+- + 1377857. 0.155 -0.047 -0.438 1.129 0.535 -++-- - 597829. 0.186 -0.088 0.835 0.975 0.517 +--+- + 891993. 0.165 0.007 -0.438 1.106 0.614 -++-- - 265661. 0.185 0.092 0.996 0.999 0.755 ---+- + 1328305. 0.182 0.112 0.368 1.017 0.783 +--+- - 350069. 0.100 -0.692 0.835 1.166 0.100 +--+- + 1750345. 0.101 -0.652 0.835 1.172 0.101 +--+- + 363117. 0.103 -0.666 0.835 1.161 0.103 +--+- + 1815585. 0.204 -0.169 0.372 0.912 0.448 ++-+- - 689317. 0.149 -0.114 0.839 1.025 0.452 ++-+- + 1349433. 0.187 0.028 0.368 1.005 0.664 +--+- - 455709. 0.154 -0.362 0.025 0.994 0.245 --+-- + 181393. 0.174 -0.145 -0.193 1.001 0.443 ----+ - 906965. 0.170 0.049 0.839 0.979 0.678 ++-+- + 340521. 0.098 -0.652 0.835 1.168 0.098 +--+- + 1702605. 0.166 -0.203 -0.043 0.958 0.378 -++++ + 124417. 0.181 0.229 0.279 1.045 0.977 -+--+ + 622085. 0.200 -0.189 -0.835 0.927 0.426 -++-+ - 1013273. 0.097 -0.679 0.835 1.163 0.097* +--+- + 872061. 0.169 -0.286 -0.603 0.924 0.311 +-+-- - 166001. 0.161 -0.418 0.839 0.977 0.221 ++-+- + 830005. 0.183 0.079 0.839 0.985 0.734 ++-+- + 2052873. 0.143 -0.086 -0.438 1.081 0.477 -++-- - 1875757. 0.109 -0.611 0.835 1.181 0.112 +--+- + 990177. 0.106 -0.618 0.835 1.169 0.108 +--+- + 756581. 0.166 0.211 0.839 1.022 0.930 ++-+- + 1685753. 0.154 0.007 -0.438 1.132 0.603 -++-- - 40157. 0.098 -0.656 0.835 1.163 0.098 +--+- + 200785. 0.174 -0.258 0.279 0.990 0.338 -+--+ + 80681. 0.117 -0.493 0.835 1.183 0.147 +--+- + 1757525. 0.164 0.082 0.996 1.116 0.719 ---+- + 1518025. 0.183 -0.289 0.208 0.947 0.324 -+--- - 70301. 0.167 0.290 0.515 1.020 1.076 ++--- + 1219837. 0.144 -0.246 -0.438 1.103 0.319 -++-- - 854997. 0.142 0.124 0.372 1.032 0.763 ++-+- - 1261365. 0.154 -0.111 0.839 1.009 0.459 ++-+- + 1041549. 0.148 -0.215 0.372 1.016 0.349 ++-+- - 201889. 0.159 -0.355 0.025 0.978 0.254 --+-- + 1035749. 0.157 0.085 -0.438 1.134 0.717 -++-- - 1131949. 0.178 -0.022 0.275 0.989 0.589 ----+ + 1542353. 0.156 0.062 -0.438 1.122 0.683 -++-- - 303605. 0.151 -0.071 -0.438 1.124 0.502 -++-- - 60721. 0.159 0.136 0.839 1.021 0.798 ++-+- + 852921. 0.100 -0.660 0.835 1.166 0.100 +--+- + 384225. 0.149 -0.059 0.996 1.089 0.515 ---+- + 241721. 0.186 0.047 0.672 1.021 0.690 ----- + 1316197. 0.163 -0.033 0.025 1.001 0.561 --+-- + 1940961. 0.170 0.116 0.996 1.096 0.777 ---+- + 289529. 0.162 -0.191 -0.442 1.022 0.385 --+-- - 971829. 0.153 0.026 0.996 1.105 0.629 ---+- + 665409. 0.163 -0.124 0.839 0.969 0.454 ++-+- + 1482665. 0.165 0.027 0.996 1.116 0.642 ---+- + 1447645. 0.189 -0.200 0.025 0.944 0.404 --+-- + 887205. 0.160 -0.231 -0.603 0.927 0.347 +-+-- - 322597. 0.142 -0.161 0.372 1.031 0.395 ++-+- - 1878017. 0.159 0.020 0.996 0.999 0.626 ---+- + 1955161. 0.170 -0.296 -0.193 1.019 0.306 ----+ - 905613. 0.177 -0.049 0.368 0.997 0.554 +--+- - 1940833. 0.102 -0.637 0.835 1.169 0.103 +--+- + 1415041. 0.097 -0.658 0.835 1.173 0.097 +--+- + 718581. 0.159 0.028 0.996 1.106 0.637 ---+- + 1305297. 0.124 -0.315 0.835 1.158 0.246 +--+- + 522161. 0.104 -0.615 0.835 1.170 0.107 +--+- + 145257. 0.161 -0.053 1.000 0.986 0.533 -+-+- + 844345. 0.174 0.025 0.672 0.972 0.648 ----- + 360909. 0.098 -0.638 0.835 1.166 0.098 +--+- + 258413. 0.141 -0.079 -0.438 1.115 0.482 -++-- - 1262745. 0.175 -0.057 -0.350 1.017 0.543 ++--+ - 1172861. 0.163 -0.156 0.047 0.971 0.421 ++--- - 701985. 0.165 0.193 0.996 1.124 0.899 ---+- + 1923045. 0.166 -0.025 -0.442 1.030 0.573 --+-- - 1100621. 0.159 0.016 -0.438 1.117 0.621 -++-- - 137105. 0.155 -0.042 -0.511 1.036 0.541 -++++ - 1058985. 0.185 -0.009 -0.350 0.996 0.614 ++--+ - 324329. 0.107 -0.629 0.835 1.184 0.108 +--+- + 943293. 0.097 -0.564 0.835 1.163 0.107 +--+- + 168869. 0.101 -0.629 0.835 1.174 0.102 +--+- + 752045. 0.167 0.008 -0.676 1.028 0.618 +-+++ - 135421. 0.151 -0.047 0.996 1.097 0.531 ---+- + 752857. 0.177 0.105 0.996 1.102 0.768 ---+- + 623117. 0.173 -0.044 -0.442 1.030 0.556 --+-- - 1282997. 0.175 0.026 0.996 1.101 0.651 ---+- + 2029093. 0.152 0.061 -0.599 1.028 0.676 +++-- - 1123529. 0.143 -0.081 0.996 1.048 0.483 ---+- + 904305. 0.175 0.008 -0.350 1.013 0.626 ++--+ - 1503317. 0.142 -0.018 -0.136 0.986 0.559 +-+-- + 1978385. 0.179 -0.173 -0.193 0.988 0.420 ----+ - 1482997. 0.143 -0.022 0.996 0.994 0.554 ---+- + 1475005. 0.187 0.168 1.000 0.978 0.879 -+-+- + 1636105. 0.104 -0.585 0.835 1.176 0.110 +--+- + 266077. 0.160 -0.065 -0.189 1.017 0.519 -+--+ - 1056737. 0.169 -0.009 0.996 1.099 0.598 ---+- + 1385877. 0.099 -0.666 0.835 1.163 0.099 +--+- + 1212533. 0.193 -0.091 0.025 0.961 0.521 --+-- + 743493. 0.150 -0.101 0.839 0.996 0.466 ++-+- + 500389. 0.165 0.075 0.996 1.109 0.711 ---+- + 993333. 0.177 0.173 -0.350 1.015 0.876 ++--+ - 1954381. 0.153 0.007 -0.515 1.025 0.602 --+++ - 1460981. 0.109 -0.602 0.835 1.167 0.112 +--+- + 65721. 0.154 -0.270 0.368 1.022 0.309 +--+- - 1948605. 0.175 0.096 0.368 1.029 0.752 +--+- - 1903933. 0.177 0.109 0.996 1.099 0.774 ---+- + 625029. 0.155 0.093 -0.189 1.066 0.727 -+--+ - 76133. 0.105 -0.649 0.835 1.172 0.105 +--+- + 2023965. 0.105 -0.597 0.835 1.176 0.110 +--+- + 1620313. 0.152 -0.077 -0.438 1.128 0.495 -++-- - 594537. 0.165 0.073 0.996 1.104 0.707 ---+- + 1617617. 0.103 -0.637 0.835 1.177 0.104 +--+- + 1294969. 0.121 -0.398 0.835 1.190 0.192 +--+- + 883245. 0.156 -0.088 -0.438 1.112 0.486 -++-- - 1868025. 0.173 -0.052 0.275 0.977 0.547 ----+ + 477149. 0.179 -0.126 -0.193 1.005 0.468 ----+ - 1961865. 0.159 0.087 0.279 1.013 0.721 -+--+ + 2072749. 0.173 0.029 0.996 1.007 0.653 ---+- + 951517. 0.151 -0.167 -0.442 1.023 0.397 --+-- - 629177. 0.144 -0.135 -0.442 1.038 0.423 --+-- - 1785369. 0.145 -0.118 -0.189 1.040 0.442 -+--+ - 341517. 0.103 -0.632 0.835 1.168 0.104 +--+- + 1049361. 0.162 -0.047 0.996 1.001 0.542 ---+- + 2087245. 0.154 -0.122 -0.442 1.040 0.447 --+-- - 13773. 0.100 -0.630 0.835 1.171 0.101 +--+- + 563281. 0.100 -0.643 0.835 1.170 0.100 +--+- + 74721. 0.126 -0.263 0.835 1.162 0.287 +--+- + 674961. 0.106 -0.610 0.835 1.173 0.109 +--+- + 1635773. 0.100 -0.561 0.835 1.158 0.110 +--+- + 1611701. 0.101 -0.639 0.835 1.174 0.101 +--+- + 136033. 0.103 -0.622 0.835 1.172 0.104 +--+- + 1071013. 0.104 -0.648 0.835 1.175 0.104 +--+- + 502817. 0.099 -0.682 0.835 1.163 0.099 +--+- + 1870753. 0.098 -0.547 0.835 1.165 0.112 +--+- + 536277. 0.106 -0.504 0.835 1.165 0.132 +--+- + 2084665. 0.106 -0.622 0.835 1.174 0.108 +--+- + 2034717. 0.107 -0.611 0.835 1.178 0.110 +--+- + 416933. 0.098 -0.660 0.835 1.171 0.098 +--+- + 178949. 0.116 -0.543 0.835 1.176 0.131 +--+- + 166173. 0.103 -0.533 0.835 1.171 0.120 +--+- + 10693. 0.099 -0.688 0.835 1.159 0.099 +--+- + 1999989. 0.104 -0.617 0.835 1.182 0.107 +--+- + 1414777. 0.103 -0.655 0.835 1.171 0.103 +--+- + 1584861. 0.102 -0.648 0.835 1.172 0.102 +--+- + 1729233. 0.100 -0.675 0.835 1.170 0.100 +--+- + 2012945. 0.105 -0.613 0.835 1.181 0.107 +--+- + 1188253. 0.099 -0.675 0.835 1.163 0.099 +--+- + 1871777. 0.098 -0.666 0.835 1.174 0.098 +--+- + 1068605. 0.106 -0.642 0.835 1.172 0.107 +--+- + 1746961. 0.101 -0.646 0.835 1.166 0.101 +--+- + 841765. 0.109 -0.481 0.835 1.167 0.142 +--+- + 326265. 0.108 -0.643 0.835 1.166 0.109 +--+- + 1777309. 0.104 -0.625 0.835 1.177 0.106 +--+- + 1218569. 0.101 -0.635 0.835 1.175 0.102 +--+- + 432481. 0.103 -0.631 0.835 1.179 0.104 +--+- + 866409. 0.095 -0.670 0.835 1.163 0.095* +--+- + 1462021. 0.098 -0.682 0.835 1.172 0.098 +--+- + 1631325. 0.098 -0.673 0.835 1.169 0.098 +--+- + 928437. 0.108 -0.511 0.835 1.165 0.131 +--+- + 827741. 0.108 -0.577 0.835 1.162 0.115 +--+- + 264133. 0.098 -0.671 0.835 1.169 0.098 +--+- + 311869. 0.107 -0.634 0.835 1.173 0.108 +--+- + 91449. 0.098 -0.644 0.835 1.175 0.098 +--+- + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 18 0.100 - 0.120 39 0.120 - 0.140 3 0.140 - 0.160 3 0.160 - 0.180 2 0.180 - 0.200 1 0.200 - 0.220 1 0.220 - 0.240 2 0.240 - 0.260 3 0.260 - 0.280 1 0.280 - 0.300 1 0.300 - 0.320 7 0.320 - 0.340 2 0.340 - 0.360 4 0.360 - 0.380 3 0.380 - 0.400 3 0.400 - 0.420 2 0.420 - 0.440 3 0.440 - 0.460 8 0.460 - 0.480 3 0.480 - 0.500 8 0.500 - 0.520 7 0.520 - 0.540 9 0.540 - 0.560 14 0.560 - 0.580 8 0.580 - 0.600 8 0.600 - 9.999 93 256. Phase sets refined - best is code 866409. with CFOM = 0.0947 5.6 seconds CPU time Tangent expanded to 1251 out of 1251 E greater than 1.200 Highest memory used = 5131 / 7057 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 1 35 GRID -3.125 -2 -1 3.125 2 1 E-Fourier for 01ESP001 in P2(1) Maximum = 575.94, minimum = -108.62 highest memory used = 9091 / 39974 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.6490 0.3607 0.1916 1.0000 575.9 Peak list optimization RE = 0.157 for 48 surviving atoms and 1251 E-values Highest memory used = 1906 / 11259 0.0 seconds CPU time E-Fourier for 01ESP001 in P2(1) Maximum = 530.95, minimum = -109.88 highest memory used = 9099 / 39974 0.1 seconds CPU time Peak list optimization RE = 0.139 for 49 surviving atoms and 1251 E-values Highest memory used = 1914 / 11259 0.1 seconds CPU time E-Fourier for 01ESP001 in P2(1) Maximum = 510.71, minimum = -63.20 highest memory used = 9099 / 39974 0.1 seconds CPU time Molecule 1 scale 0.623 inches = 1.582 cm per Angstrom 9 34 ** 51 33 17 3 15 1 6 63 56 16 7 64 20 19 4 2 25 22 32 54 57 13 8 61 45 S1 55 11 37 39 58 12 66 10 30 26 23 50 31 62 28 27 38 14 21 24 41 5 36 60 46 40 44 59 35 42 29 47 48 43 53 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.6490 0.3607 0.1916 1.000 3.52 0 5 3.234 0 11 1.835 64.5 0 12 2.875 63.9 27.0 0 13 1.839 112.5 48.8 61.9 0 14 2.999 21.9 68.0 77.3 108.8 0 22 2.833 116.7 64.7 85.4 27.8 102.9 0 23 2.897 55.4 27.7 52.1 60.5 48.5 62.0 0 27 3.183 42.0 52.0 71.4 84.0 26.2 77.0 26.1 0 30 3.263 56.6 51.2 25.9 85.7 76.5 111.0 71.2 82.4 0 54 2.578 106.1 42.7 46.7 19.2 110.1 46.9 63.5 89.5 68.1 0 55 1.189 81.7 145.4 139.1 158.5 78.0 131.9 124.1 98.1 115.8 171.9 0 58 1.965 72.2 126.2 104.7 157.5 83.6 169.1 127.5 109.7 78.9 139.3 40.2 0 61 1.931 105.6 50.8 41.8 38.4 117.0 65.8 76.7 102.4 55.9 20.1 156.1 0 62 2.566 41.3 79.5 94.5 109.3 20.0 94.5 54.3 28.2 96.5 117.4 69.9 0 63 3.294 159.4 94.9 97.8 47.4 151.8 48.9 106.6 125.8 110.9 53.6 118.8 0 64 2.825 177.1 114.0 116.1 65.7 155.6 60.6 122.1 135.1 124.7 72.9 99.4 1 172. 0.7630 0.2421 -0.0089 1.000 2.57 0 15 1.365 0 20 1.419 118.1 0 63 1.122 50.8 103.0 0 64 1.861 44.2 81.5 34.2 2 172. 1.0323 0.1994 0.1069 1.000 1.31 0 22 1.477 0 32 1.369 118.8 3 172. 0.4640 0.0551 -0.0312 1.000 2.69 0 17 1.488 0 18 1.320 117.4 0 56 2.007 143.7 93.7 4 167. 0.7239 0.0041 0.0965 1.000 1.42 0 16 1.453 0 19 1.365 114.3 0 57 1.910 101.4 143.3 5 166. 0.7238 0.3971 0.3761 1.000 3.35 0 S1 3.234 0 14 1.207 68.0 6 160. 0.4977 0.3083 -0.0112 1.000 3.89 0 15 1.187 0 63 1.778 36.7 0 64 1.001 72.2 35.6 7 159. 0.9028 -0.1175 0.0599 1.000 0.14 0 19 1.167 8 159. 1.0768 0.0572 0.1776 1.000 0.37 0 32 1.171 9 158. 0.4286 0.1389 -0.1420 1.000 3.31 0 18 1.190 0 51 1.915 60.9 10 156. 1.0777 0.2376 0.2831 1.000 1.26 0 23 1.204 0 66 1.866 81.1 11 146. 0.8762 0.3585 0.2298 1.000 2.66 0 S1 1.835 0 12 1.494 119.0 0 13 1.518 65.7 117.9 0 23 1.532 118.4 113.7 113.7 0 54 1.749 92.0 83.9 36.1 123.6 0 61 1.618 67.7 76.4 46.6 157.4 34.7 0 66 2.008 171.8 53.5 113.4 69.7 83.9 105.5 12 138. 0.9700 0.4584 0.2433 1.000 2.84 0 S1 2.875 0 11 1.494 33.9 0 30 1.428 92.4 121.7 0 37 1.408 142.7 118.0 120.4 0 50 1.201 159.0 138.2 80.7 54.3 0 61 1.926 41.9 54.7 106.5 106.6 159.1 0 66 1.642 113.3 79.5 145.4 48.3 66.9 108.2 13 134. 0.8420 0.3204 0.1471 1.000 2.62 0 S1 1.839 0 11 1.518 65.5 0 22 1.479 116.9 123.2 0 54 1.036 125.2 84.2 118.0 0 61 1.243 74.8 71.0 163.8 51.8 14 133. 0.6947 0.3076 0.3605 1.000 2.99 0 S1 2.999 0 5 1.207 90.0 0 21 1.367 99.6 123.1 0 27 1.410 84.2 123.0 113.8 0 62 1.057 56.2 142.0 56.3 74.7 15 133. 0.6306 0.3035 -0.0385 1.000 3.39 0 1 1.365 0 6 1.187 122.8 0 34 1.557 110.9 126.2 0 63 1.090 53.0 102.7 111.5 0 64 1.298 88.7 47.3 143.0 55.5 16 131. 0.7602 0.0656 0.0301 1.000 1.64 0 4 1.453 0 17 1.500 112.2 0 20 1.533 104.9 113.2 17 130. 0.6480 0.0366 -0.0417 1.000 1.93 0 3 1.488 0 16 1.500 110.6 0 65 1.150 110.8 117.2 18 130. 0.3695 0.1025 -0.0876 1.000 3.31 0 3 1.320 0 9 1.190 122.8 0 33 1.506 111.7 125.0 0 51 1.693 134.6 81.3 53.9 19 128. 0.8159 -0.0855 0.1053 1.000 0.61 0 4 1.365 0 7 1.167 124.2 0 45 1.523 110.6 125.2 20 128. 0.7365 0.1779 0.0550 1.000 2.30 0 1 1.419 0 16 1.533 107.7 0 22 1.508 110.3 114.3 0 63 1.998 33.2 140.3 93.3 21 127. 0.5396 0.2618 0.3675 1.000 3.32 0 14 1.367 0 36 1.476 117.5 0 38 1.561 123.2 119.2 0 62 1.175 48.4 145.4 84.3 22 126. 0.8527 0.2103 0.1252 1.000 2.02 0 S1 2.833 0 2 1.477 137.6 0 13 1.479 35.4 103.1 0 20 1.508 101.7 108.0 115.6 23 126. 0.9372 0.2737 0.2877 1.000 1.96 0 S1 2.897 0 10 1.204 140.9 0 11 1.532 33.9 117.5 0 27 1.401 88.4 124.7 117.7 24 123. 0.8732 0.1508 0.3886 1.000 1.51 0 27 1.467 0 28 1.440 120.7 0 46 1.323 118.7 120.7 25 122. 1.3201 0.1528 0.1381 1.000 0.00 0 32 1.507 26 121. 1.1510 0.6383 0.2694 1.000 3.11 0 31 1.360 0 39 1.369 122.1 0 50 1.984 71.8 56.1 27 119. 0.8211 0.2389 0.3385 1.000 2.18 0 S1 3.183 0 14 1.410 69.6 0 23 1.401 65.5 118.9 0 24 1.467 158.6 119.4 117.6 0 62 1.523 52.8 42.0 118.2 119.1 28 118. 0.9381 0.0578 0.3566 1.000 0.80 0 24 1.440 0 41 1.367 118.5 29 118. 0.5010 0.3576 0.5433 1.000 3.88 0 35 1.381 0 48 1.376 123.2 0 59 1.485 46.8 120.5 30 115. 0.8862 0.5490 0.2677 1.000 3.61 0 S1 3.263 0 12 1.428 61.7 0 31 1.361 165.0 118.2 0 50 1.712 103.3 43.8 81.6 31 115. 0.9810 0.6367 0.2800 1.000 3.71 0 26 1.360 0 30 1.361 121.1 0 50 2.024 68.6 56.8 32 114. 1.1348 0.1270 0.1460 1.000 0.54 0 2 1.369 0 8 1.171 121.7 0 25 1.507 109.0 129.4 33 112. 0.1868 0.1162 -0.0691 1.000 4.04 0 18 1.506 0 51 1.460 69.6 34 112. 0.6766 0.3600 -0.1129 1.000 3.56 0 15 1.557 35 112. 0.4167 0.2920 0.4895 1.000 3.87 0 29 1.381 0 36 1.528 117.8 0 42 1.339 119.9 122.1 0 59 1.143 71.4 88.6 113.3 0 60 1.995 92.5 28.6 142.9 92.9 36 111. 0.4099 0.3224 0.4042 1.000 4.09 0 21 1.476 0 35 1.528 108.7 0 59 1.885 77.1 37.3 0 60 0.982 123.0 103.1 105.6 37 108. 1.1449 0.4614 0.2307 1.000 2.22 0 12 1.408 0 39 1.392 118.4 0 50 1.204 54.1 79.6 0 66 1.267 75.5 139.9 81.3 38 102. 0.4981 0.1478 0.3430 1.000 2.88 0 21 1.561 0 62 1.859 39.0 39 100. 1.2329 0.5545 0.2421 1.000 2.38 0 26 1.369 0 37 1.392 119.6 0 50 1.668 80.9 45.2 40 96. 0.9673 -0.0193 0.4819 1.000 0.23 0 41 1.348 0 44 1.418 118.6 41 94. 0.9818 -0.0230 0.4053 1.000 0.19 0 28 1.367 0 40 1.348 122.9 42 92. 0.3340 0.2090 0.5131 1.000 3.72 0 35 1.339 0 47 1.386 118.2 43 89. 0.4347 0.2397 0.6476 1.000 3.46 0 47 1.320 0 48 1.518 114.5 0 53 1.848 126.4 117.8 44 88. 0.8967 0.0706 0.5130 1.000 0.94 0 40 1.418 0 46 1.438 119.2 45 87. 0.7925 -0.1354 0.1830 1.000 0.39 0 19 1.523 46 83. 0.8583 0.1583 0.4636 1.000 1.57 0 24 1.323 0 44 1.438 119.8 47 81. 0.3473 0.1873 0.5916 1.000 3.53 0 42 1.386 0 43 1.320 127.2 48 68. 0.5146 0.3390 0.6217 1.000 3.70 0 29 1.376 0 43 1.518 116.6 50 48. 1.0840 0.4931 0.2871 1.000 2.58 0 12 1.201 0 26 1.984 116.5 0 30 1.712 55.4 79.4 0 31 2.024 92.2 39.7 41.7 0 37 1.204 71.7 93.7 114.0 116.8 0 39 1.668 113.0 43.0 111.5 80.0 55.2 0 66 1.610 69.7 142.2 123.8 160.2 51.0 99.3 51 47. 0.2556 0.2139 -0.0947 1.000 4.32 0 9 1.915 0 18 1.693 37.9 0 33 1.460 89.4 56.5 53 41. 0.4300 0.2186 0.7526 1.000 3.31 0 43 1.848 54 40. 0.9435 0.3682 0.1371 1.000 2.51 0 S1 2.578 0 11 1.749 45.4 0 13 1.036 35.7 59.7 0 61 1.012 41.0 65.6 74.7 55 39. 0.5047 0.3590 0.2076 1.000 4.03 0 S1 1.189 0 58 1.307 103.8 56 38. 0.2602 -0.0036 0.0153 1.000 3.11 0 3 2.007 57 38. 0.5835 0.0967 0.1483 1.000 2.39 0 4 1.910 58 37. 0.4724 0.4554 0.2234 1.000 4.65 0 S1 1.965 0 55 1.307 36.0 59 37. 0.5613 0.2795 0.4894 1.000 3.28 0 29 1.485 0 35 1.143 61.8 0 36 1.885 94.6 54.1 60 35. 0.4103 0.3982 0.4060 1.000 4.49 0 35 1.995 0 36 0.982 48.2 61 35. 0.8461 0.4163 0.1471 1.000 3.11 0 S1 1.931 0 11 1.618 61.5 0 12 1.926 96.3 48.9 0 13 1.243 66.8 62.5 107.0 0 54 1.012 118.9 79.7 90.0 53.5 62 35. 0.6306 0.2597 0.3176 1.000 3.00 0 S1 2.566 0 14 1.057 103.8 0 21 1.175 135.0 75.3 0 27 1.523 99.0 63.3 118.6 0 38 1.859 132.8 121.8 56.7 111.2 63 34. 0.7237 0.3204 0.0107 1.000 3.12 0 S1 3.294 0 1 1.122 120.9 0 6 1.778 87.2 98.7 0 15 1.090 127.8 76.2 40.6 0 20 1.998 77.6 43.8 90.6 96.9 0 64 1.127 56.1 111.7 31.1 71.7 82.8 64 34. 0.5918 0.3190 0.0315 1.000 3.58 0 S1 2.825 0 1 1.861 115.1 0 6 1.001 142.1 98.6 0 15 1.298 157.4 47.1 60.5 0 63 1.127 104.5 34.1 113.3 52.8 65 34. 0.6668 -0.0442 -0.0669 1.000 1.45 0 17 1.150 66 33. 1.1270 0.3760 0.2646 1.000 1.82 0 10 1.866 0 11 2.008 74.4 0 12 1.642 120.0 47.0 0 37 1.267 162.2 96.2 56.1 0 50 1.610 144.1 87.6 43.3 47.6 Molecule 2 Atom Peak x y z SOF Height Distances and Angles 49 49. 0.0560 0.3625 0.4288 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 52 43. 0.7230 0.9545 0.3693 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 17:17:57 Total CPU time: 6.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++