+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 14:47:35 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SOT119 in Cmc2(1) CELL 0.71073 15.0935 9.0070 10.3253 90.000 90.000 90.000 ZERR 8.00 0.0024 0.0012 0.0016 0.000 0.000 0.000 LATT -7 SYMM - X, - Y, 1/2 + Z SYMM X, - Y, 1/2 + Z SYMM - X, Y, Z SFAC C H N CL UNIT 48 88 12 4 V = 1403.70 At vol = 21.9 F(000) = 528.0 mu = 0.25 mm-1 Max single Patterson vector = 81.1 cell wt = 975.10 rho = 1.154 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 h k l F*F Sigma Why Rejected 0.00 0.00 -5.00 8.67 1.09 Observed but should be systematically absent 4017 Reflections read, of which 90 rejected Maximum h, k, l and 2-Theta = 19. 11. 13. 54.97 866 Unique reflections, of which 703 observed R(int) = 0.0915 R(sigma) = 0.0723 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 3. 9. 20. 23. 29. 39. 32. 34. 55. 62. 91. 124. 146. N(measured) 3. 9. 20. 24. 29. 40. 32. 34. 56. 64. 100. 141. 220. N(theory) 4. 9. 21. 24. 29. 41. 32. 34. 57. 64. 101. 143. 226. 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 = 3510 / 4330 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 243 201 162 126 93 76 56 38 26 12 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.689 0.703 0.779 0.701 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR 01SOT119 in Cmc2(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 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 92 mtpr 40 mnqr 10 TREF np 256. nE 125 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -17 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 92 Reflections and 1248. unique TPR for phase annealing 105 Phases refined using 1541. unique TPR 105 Reflections and 1541. unique TPR for R(alpha) 0.0 seconds CPU time 64 Unique negative quartets found, 64 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2001 / 7825 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 2 0 2.708 8 0 0 1.506 1.00 8 2 0 1.372 10 2 0 1.308 0.26 12 2 0 1.298 4 8 0 1.582 0.28 8 6 0 1.350 Expected value of Sigma-1 = 0.929 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 2 0 2.708 0 or 180 at random 7 1 5 1.864 random phase 2 0 2 1.549 random phase 2 2 1 1.990 random phase 8 0 0 1.506 0 sigma-1 = 1.000 7 3 1 1.513 random phase 4 4 6 1.635 random phase 3 5 8 1.469 random phase 4 4 7 1.426 random phase 3 1 0 1.550 0 or 180 at random 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 38 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1753 / 33519 0.0 seconds CPU time STRUCTURE SOLUTION for 01SOT119 in Cmc2(1) Phase annealing cycle: 1 Beta = 0.10207 Ralpha 0.185 0.053 0.053 0.053 0.221 0.057 0.158 0.197 0.227 0.182 0.058 0.058 0.240 0.172 0.058 0.054 0.212 0.227 0.057 0.051 Nqual -0.315-0.172 0.153 0.063-0.246-0.506-0.238-0.235-0.251 0.194 0.168 0.473-0.195-0.042-0.029-0.025-0.242-0.089-0.014 0.041 Mabs 0.816 1.204 1.249 1.257 0.777 1.261 0.851 0.845 0.804 0.825 1.278 1.275 0.738 0.840 1.260 1.220 0.810 0.785 1.255 1.233 Phase annealing cycle: 2 Beta = 0.11341 Ralpha 0.201 0.034 0.038 0.040 0.208 0.045 0.211 0.204 0.245 0.216 0.046 0.044 0.408 0.218 0.040 0.038 0.100 0.317 0.036 0.037 Nqual -0.658-0.690-0.489-0.624-0.757-0.766-0.457-0.692-0.444-0.395-0.391-0.226-0.493-0.650-0.766-0.364-0.228-0.362-0.823-0.627 Mabs 0.763 1.132 1.184 1.167 0.769 1.144 0.800 0.809 0.760 0.788 1.187 1.191 0.646 0.767 1.151 1.146 0.996 0.694 1.132 1.143 Phase annealing cycle: 3 Beta = 0.12601 Ralpha 0.209 0.042 0.041 0.039 0.169 0.038 0.210 0.187 0.236 0.190 0.049 0.044 0.361 0.172 0.038 0.041 0.041 0.274 0.040 0.041 Nqual -0.685-0.789-0.537-0.601-0.744-0.736-0.276-0.705-0.694-0.432-0.287-0.237-0.461-0.649-0.781-0.663-0.704-0.231-0.789-0.555 Mabs 0.762 1.115 1.198 1.161 0.821 1.152 0.812 0.807 0.768 0.799 1.215 1.207 0.673 0.800 1.180 1.171 1.178 0.742 1.156 1.177 Phase annealing cycle: 4 Beta = 0.14001 Ralpha 0.159 0.040 0.042 0.039 0.213 0.037 0.227 0.149 0.235 0.206 0.043 0.039 0.288 0.180 0.037 0.037 0.040 0.246 0.042 0.038 Nqual -0.545-0.807-0.589-0.704-0.854-0.734-0.423-0.714-0.697-0.574-0.440-0.340-0.604-0.772-0.787-0.569-0.641-0.268-0.757-0.536 Mabs 0.811 1.124 1.204 1.122 0.782 1.168 0.786 0.850 0.760 0.789 1.193 1.195 0.717 0.788 1.161 1.150 1.182 0.759 1.146 1.152 Phase annealing cycle: 5 Beta = 0.15557 Ralpha 0.199 0.032 0.039 0.038 0.250 0.041 0.242 0.181 0.216 0.213 0.043 0.045 0.250 0.180 0.041 0.048 0.042 0.211 0.038 0.054 Nqual -0.587-0.782-0.637-0.684-0.731-0.732-0.241-0.633-0.611-0.636-0.544-0.319-0.664-0.640-0.765-0.517-0.593-0.433-0.754-0.600 Mabs 0.777 1.137 1.194 1.138 0.763 1.170 0.791 0.814 0.779 0.783 1.184 1.213 0.749 0.788 1.133 1.136 1.187 0.790 1.125 1.121 Phase annealing cycle: 6 Beta = 0.17285 Ralpha 0.172 0.040 0.041 0.034 0.176 0.037 0.185 0.160 0.198 0.167 0.048 0.045 0.255 0.148 0.038 0.040 0.042 0.210 0.041 0.047 Nqual -0.686-0.790-0.520-0.667-0.747-0.691-0.368-0.698-0.735-0.734-0.465-0.271-0.648-0.616-0.753-0.537-0.817-0.414-0.759-0.561 Mabs 0.795 1.147 1.201 1.160 0.832 1.169 0.840 0.842 0.785 0.840 1.200 1.206 0.758 0.838 1.168 1.153 1.164 0.801 1.142 1.125 Phase annealing cycle: 7 Beta = 0.19206 Ralpha 0.138 0.037 0.045 0.053 0.200 0.046 0.193 0.145 0.202 0.154 0.044 0.043 0.194 0.169 0.041 0.046 0.035 0.220 0.041 0.042 Nqual -0.569-0.729-0.624-0.756-0.749-0.699-0.512-0.704-0.759-0.632-0.531-0.328-0.580-0.660-0.731-0.700-0.737-0.415-0.699-0.659 Mabs 0.823 1.152 1.221 1.124 0.815 1.174 0.825 0.863 0.797 0.862 1.207 1.215 0.811 0.832 1.182 1.167 1.166 0.787 1.187 1.154 Phase annealing cycle: 8 Beta = 0.21340 Ralpha 0.165 0.040 0.044 0.047 0.209 0.039 0.209 0.130 0.168 0.142 0.045 0.043 0.192 0.155 0.044 0.045 0.036 0.196 0.045 0.040 Nqual -0.625-0.805-0.573-0.783-0.731-0.777-0.636-0.692-0.811-0.661-0.444-0.328-0.520-0.626-0.801-0.768-0.715-0.437-0.784-0.712 Mabs 0.815 1.138 1.203 1.127 0.804 1.156 0.782 0.887 0.819 0.869 1.200 1.208 0.806 0.821 1.163 1.121 1.180 0.794 1.147 1.172 Phase annealing cycle: 9 Beta = 0.23711 Ralpha 0.178 0.041 0.037 0.041 0.214 0.041 0.199 0.140 0.160 0.137 0.047 0.043 0.211 0.164 0.042 0.040 0.047 0.204 0.039 0.040 Nqual -0.537-0.783-0.649-0.753-0.781-0.706-0.746-0.644-0.768-0.522-0.384-0.294-0.728-0.597-0.779-0.766-0.752-0.540-0.790-0.697 Mabs 0.803 1.165 1.193 1.157 0.806 1.179 0.805 0.882 0.834 0.875 1.205 1.207 0.801 0.837 1.154 1.148 1.156 0.795 1.146 1.171 Phase annealing cycle: 10 Beta = 0.26346 Ralpha 0.150 0.040 0.037 0.038 0.184 0.042 0.187 0.164 0.146 0.136 0.049 0.042 0.181 0.157 0.044 0.044 0.040 0.181 0.043 0.044 Nqual -0.565-0.764-0.669-0.722-0.822-0.714-0.773-0.671-0.806-0.564-0.416-0.317-0.743-0.672-0.716-0.751-0.778-0.566-0.781-0.632 Mabs 0.835 1.174 1.193 1.180 0.823 1.170 0.826 0.851 0.844 0.886 1.208 1.210 0.822 0.835 1.133 1.150 1.189 0.827 1.141 1.190 Phase refinement cycle: 1 Ralpha 0.181 0.037 0.034 0.038 0.183 0.041 0.211 0.173 0.162 0.167 0.044 0.045 0.172 0.162 0.037 0.035 0.040 0.210 0.036 0.035 Nqual -0.461-0.691-0.585-0.696-0.743-0.727-0.716-0.663-0.766-0.612-0.387-0.172-0.578-0.542-0.682-0.704-0.585-0.614-0.714-0.669 Mabs 0.814 1.126 1.142 1.125 0.816 1.117 0.790 0.824 0.812 0.830 1.161 1.173 0.823 0.827 1.145 1.135 1.144 0.793 1.126 1.143 Phase refinement cycle: 2 Ralpha 0.107 0.045 0.049 0.048 0.152 0.049 0.144 0.139 0.128 0.132 0.050 0.052 0.137 0.126 0.051 0.052 0.048 0.161 0.055 0.045 Nqual -0.371-0.776-0.700-0.688-0.649-0.730-0.746-0.615-0.694-0.493-0.431-0.247-0.448-0.513-0.742-0.781-0.810-0.446-0.749-0.763 Mabs 0.941 1.190 1.219 1.203 0.899 1.193 0.886 0.899 0.902 0.904 1.204 1.229 0.912 0.908 1.215 1.192 1.194 0.876 1.218 1.209 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.059 -0.317 0.873 1.113 0.246 -+--- +- 810089. 0.043 -0.716 1.000 1.165 0.044 -+--- -+ 1953293. 0.045 -0.757 1.000 1.194 0.045 -+--- -+ 1377857. 0.047 -0.720 1.000 1.185 0.048 -+--- -+ 597829. 0.162 -0.617 0.736 0.876 0.180 +++++ +- 891993. 0.048 -0.740 1.000 1.205 0.048 -+--- -+ 265661. 0.166 -0.700 0.736 0.855 0.169 +++++ ++ 1328305. 0.148 -0.608 0.863 0.896 0.169 +++++ -- 350069. 0.126 -0.686 0.863 0.887 0.130 +++++ -- 1750345. 0.143 -0.537 0.863 0.885 0.189 +++++ -- 363117. 0.049 -0.439 1.000 1.204 0.146 -+--- -+ 1815585. 0.051 -0.267 1.000 1.214 0.284 -+--- -+ 689317. 0.162 -0.496 0.863 0.881 0.226 ++-++ -- 1349433. 0.140 -0.577 0.863 0.886 0.169 ++-++ -- 455709. 0.046 -0.780 1.000 1.199 0.046 -+--- -+ 181393. 0.046 -0.684 1.000 1.186 0.050 -+--- -+ 906965. 0.050 -0.680 1.000 1.191 0.055 -+--- -+ 340521. 0.160 -0.420 0.863 0.878 0.269 ++-++ -- 1702605. 0.045 -0.746 1.000 1.200 0.045 -+--- -+ 124417. 0.047 -0.697 1.000 1.201 0.050 -+--- -+ 622085. 0.045 -0.378 1.000 1.189 0.183 -+--- -+ 1013273. 0.148 -0.598 0.863 0.887 0.171 +++++ -- 872061. 0.046 -0.770 1.000 1.203 0.046 -+--- -+ 166001. 0.046 -0.529 1.000 1.212 0.095 -+--- -+ 830005. 0.150 -0.571 0.863 0.885 0.182 ++-++ -- 2052873. 0.046 -0.724 1.000 1.183 0.047 -+--- -+ 1875757. 0.045 -0.674 1.000 1.186 0.051 -+--- -+ 990177. 0.139 -0.732 0.863 0.879 0.140 +++++ -- 756581. 0.162 -0.509 0.863 0.880 0.220 ++-++ -- 1685753. 0.045 -0.740 1.000 1.203 0.045 -+--- -+ 40157. 0.041 -0.750 1.000 1.188 0.041* -+--- -+ 200785. 0.046 -0.753 1.000 1.196 0.046 -+--- -+ 1904881. 0.048 -0.696 1.000 1.177 0.051 -+--- -+ 1035749. 0.050 -0.698 1.000 1.184 0.052 -+--- -+ 1217017. 0.047 -0.687 1.000 1.182 0.051 -+--- -+ 1219837. 0.047 -0.741 1.000 1.196 0.047 -+--- -+ 1484681. 0.052 -0.715 1.000 1.203 0.053 -+--- -+ 727901. 0.044 -0.733 1.000 1.190 0.045 -+--- -+ 1466601. 0.045 -0.682 1.000 1.188 0.050 -+--- -+ 384225. 0.046 -0.727 1.000 1.200 0.046 -+--- -+ 872901. 0.050 -0.282 1.000 1.204 0.269 -+--- -+ 469885. 0.049 -0.723 1.000 1.209 0.050 -+--- -+ 1065297. 0.045 -0.747 1.000 1.198 0.045 -+--- -+ 1131949. 0.045 -0.733 1.000 1.203 0.045 -+--- -+ 984441. 0.047 -0.473 1.000 1.204 0.124 -+--- -+ 1135797. 0.047 -0.462 1.000 1.193 0.130 -+--- -+ 303605. 0.048 -0.736 1.000 1.198 0.048 -+--- -+ 1041549. 0.046 -0.752 1.000 1.198 0.046 -+--- -+ 289529. 0.049 -0.759 1.000 1.194 0.049 -+--- -+ 1447645. 0.048 -0.687 1.000 1.192 0.052 -+--- -+ 1452657. 0.049 -0.736 1.000 1.197 0.049 -+--- -+ 1874237. 0.046 -0.720 1.000 1.185 0.047 -+--- -+ 719357. 0.045 -0.706 1.000 1.178 0.047 -+--- -+ 139541. 0.049 -0.719 1.000 1.198 0.050 -+--- -+ 478737. 0.047 -0.711 1.000 1.189 0.049 -+--- -+ 1121869. 0.048 -0.743 1.000 1.172 0.048 -+--- -+ 1955161. 0.046 -0.698 1.000 1.195 0.049 -+--- -+ 1878017. 0.051 -0.425 1.000 1.204 0.156 -+--- -+ 946769. 0.049 -0.426 1.000 1.192 0.154 -+--- -+ 286329. 0.052 -0.690 1.000 1.191 0.056 -+--- -+ 296533. 0.046 -0.532 1.000 1.200 0.094 -+--- -+ 971829. 0.046 -0.709 1.000 1.185 0.048 -+--- -+ 718581. 0.043 -0.711 1.000 1.186 0.045 -+--- -+ 813081. 0.047 -0.562 1.000 1.199 0.082 -+--- -+ 1720081. 0.048 -0.718 1.000 1.190 0.050 -+--- -+ 214973. 0.046 -0.748 1.000 1.181 0.046 -+--- -+ 1621645. 0.046 -0.732 1.000 1.207 0.047 -+--- -+ 1804545. 0.053 -0.660 1.000 1.188 0.061 -+--- -+ 1038949. 0.049 -0.455 1.000 1.199 0.136 -+--- -+ 2063305. 0.047 -0.749 1.000 1.194 0.047 -+--- -+ 1379909. 0.047 -0.680 1.000 1.190 0.052 -+--- -+ 2058549. 0.049 -0.388 1.000 1.195 0.180 -+--- -+ 140397. 0.051 -0.760 1.000 1.182 0.051 -+--- -+ 137105. 0.045 -0.710 1.000 1.180 0.047 -+--- -+ 2060581. 0.049 -0.472 1.000 1.200 0.126 -+--- -+ 1706773. 0.045 -0.741 1.000 1.195 0.045 -+--- -+ 1466081. 0.047 -0.735 1.000 1.172 0.047 -+--- -+ 1816769. 0.044 -0.738 1.000 1.189 0.045 -+--- -+ 1132077. 0.048 -0.465 1.000 1.198 0.130 -+--- -+ 22269. 0.041 -0.542 1.000 1.194 0.084 -+--- -+ 1056737. 0.047 -0.696 1.000 1.182 0.049 -+--- -+ 897861. 0.049 -0.719 1.000 1.180 0.050 -+--- -+ 1225129. 0.045 -0.746 1.000 1.189 0.045 -+--- -- 135421. 0.046 -0.622 1.000 1.195 0.062 -+--- -+ 228133. 0.049 -0.471 1.000 1.197 0.126 -+--- -+ 2073941. 0.045 -0.744 1.000 1.199 0.046 -+--- -+ 623117. 0.046 -0.700 1.000 1.193 0.048 -+--- -+ 617645. 0.053 -0.412 1.000 1.216 0.168 -+--- -+ 785089. 0.048 -0.676 1.000 1.203 0.053 -+--- -+ 875033. 0.045 -0.729 1.000 1.191 0.045 -+--- -+ 295001. 0.046 -0.692 1.000 1.176 0.049 -+--- -+ 1954897. 0.046 -0.625 1.000 1.204 0.062 -+--- -+ 1617613. 0.048 -0.706 1.000 1.188 0.050 -+--- -+ 1385877. 0.043 -0.689 1.000 1.169 0.046 -+--- -+ 1225725. 0.047 -0.694 1.000 1.177 0.050 -+--- -+ 1233725. 0.045 -0.707 1.000 1.196 0.047 -+--- -+ 395469. 0.044 -0.762 0.873 1.188 0.044 -+--- +- 1404549. 0.045 -0.676 1.000 1.186 0.051 -+--- -+ 1467493. 0.050 -0.659 1.000 1.193 0.058 -+--- -+ 1903933. 0.045 -0.693 1.000 1.185 0.048 -+--- -+ 1868361. 0.045 -0.778 1.000 1.180 0.045 -+--- -+ 390421. 0.044 -0.754 1.000 1.185 0.044 -+--- -+ 1731217. 0.047 -0.732 1.000 1.184 0.048 -+--- -+ 618097. 0.046 -0.721 1.000 1.186 0.047 -+--- -+ 1035741. 0.048 -0.692 0.873 1.206 0.052 -+--- +- 1617617. 0.050 -0.721 1.000 1.189 0.051 -+--- -+ 1128017. 0.050 -0.433 1.000 1.211 0.150 -+--- -+ 480629. 0.044 -0.786 1.000 1.183 0.044 -+--- -+ 1400877. 0.045 -0.740 1.000 1.189 0.045 -+--- -+ 1801341. 0.046 -0.729 1.000 1.202 0.047 -+--- -+ 389721. 0.047 -0.772 1.000 1.189 0.047 -+--- -+ 1460981. 0.047 -0.780 1.000 1.183 0.047 -+--- -+ 1049361. 0.044 -0.705 1.000 1.182 0.046 -+--- -+ 1615365. 0.046 -0.480 1.000 1.193 0.119 -+--- -+ 1961281. 0.045 -0.764 1.000 1.182 0.045 -+--- -+ 1143929. 0.053 -0.698 1.000 1.202 0.055 -+--- -+ 1874849. 0.047 -0.717 1.000 1.192 0.048 -+--- -+ 1124981. 0.045 -0.735 1.000 1.188 0.045 -+--- -+ 1785369. 0.048 -0.747 1.000 1.196 0.048 -+--- -+ 1045101. 0.048 -0.729 1.000 1.191 0.048 -+--- -+ 985637. 0.046 -0.729 1.000 1.204 0.047 -+--- -+ 614201. 0.052 -0.699 1.000 1.165 0.055 -+--- -+ 2047617. 0.050 -0.637 1.000 1.174 0.062 -+--- -+ 219517. 0.049 -0.749 1.000 1.198 0.049 -+--- -+ 2072749. 0.046 -0.658 1.000 1.188 0.054 -+--- -+ 1803557. 0.048 -0.726 1.000 1.191 0.048 -+--- -+ 384789. 0.045 -0.749 1.000 1.191 0.045 -+--- -+ 1231117. 0.044 -0.569 1.000 1.195 0.076 -+--- -+ 2055245. 0.042 -0.725 1.000 1.187 0.043 -+--- -+ 1049477. 0.053 -0.784 1.000 1.186 0.053 -+--- -+ 1767049. 0.046 -0.718 1.000 1.172 0.047 -+--- -+ 446637. 0.046 -0.721 1.000 1.187 0.047 -+--- -+ 136033. 0.045 -0.708 1.000 1.199 0.047 -+--- -+ 226909. 0.051 -0.737 1.000 1.184 0.051 -+--- -+ 1134545. 0.047 -0.746 1.000 1.179 0.047 -+--- -+ 1478421. 0.049 -0.674 1.000 1.200 0.055 -+--- -+ 1100649. 0.045 -0.725 1.000 1.186 0.046 -+--- -+ 1308941. 0.051 -0.741 1.000 1.193 0.052 -+--- -+ 39769. 0.042 -0.735 1.000 1.172 0.042 -+--- -+ 198845. 0.049 -0.765 1.000 1.196 0.049 -+--- -+ 776821. 0.042 -0.744 1.000 1.180 0.042 -+--- -+ 1786953. 0.051 -0.719 1.000 1.173 0.052 -+--- -+ 546157. 0.047 -0.676 1.000 1.202 0.053 -+--- -+ 633633. 0.048 -0.783 1.000 1.182 0.048 -+--- -+ 1160761. 0.052 -0.745 1.000 1.188 0.052 -+--- -+ 786997. 0.049 -0.750 1.000 1.190 0.049 -+--- -+ 965157. 0.051 -0.704 1.000 1.167 0.053 -+--- -+ 1037401. 0.048 -0.685 1.000 1.203 0.053 -+--- -+ 2034717. 0.044 -0.657 1.000 1.195 0.053 -+--- -+ 1870753. 0.045 -0.797 1.000 1.180 0.045 -+--- -+ 793581. 0.048 -0.553 1.000 1.205 0.087 -+--- -+ 1225949. 0.042 -0.726 1.000 1.177 0.043 -+--- -+ 800557. 0.044 -0.739 1.000 1.194 0.044 -+--- -+ 1784977. 0.045 -0.654 1.000 1.204 0.054 -+--- -+ 536277. 0.051 -0.664 1.000 1.197 0.058 -+--- -+ 1046341. 0.050 -0.713 1.000 1.198 0.052 -+--- -+ 1048129. 0.048 -0.767 1.000 1.202 0.048 -+--- -+ 2053169. 0.044 -0.734 1.000 1.171 0.044 -+--- -+ 1905633. 0.046 -0.741 1.000 1.184 0.046 -+--- -+ 1060253. 0.053 -0.725 1.000 1.185 0.053 -+--- -+ 108005. 0.045 -0.696 1.000 1.194 0.048 -+--- -+ 887449. 0.048 -0.669 1.000 1.185 0.055 -+--- -+ 21601. 0.049 -0.683 1.000 1.201 0.054 -+--- -+ 1902925. 0.051 -0.725 1.000 1.203 0.051 -+--- -+ 391669. 0.046 -0.729 1.000 1.185 0.047 -+--- -+ 452665. 0.049 -0.736 1.000 1.206 0.049 -+--- -+ 1897257. 0.048 -0.729 1.000 1.161 0.049 -+--- -+ 2057173. 0.051 -0.740 1.000 1.191 0.051 -+--- -+ 1214705. 0.047 -0.682 1.000 1.206 0.051 -+--- -+ 1373193. 0.045 -0.744 1.000 1.189 0.045 -+--- -+ 694069. 0.049 -0.715 1.000 1.193 0.050 -+--- -+ 1958345. 0.050 -0.659 1.000 1.194 0.058 -+--- -+ 1397105. 0.046 -0.734 1.000 1.193 0.046 -+--- -+ 892565. 0.049 -0.734 1.000 1.180 0.049 -+--- -+ 1656409. 0.043 -0.755 1.000 1.173 0.043 -+--- -+ 1200429. 0.043 -0.775 1.000 1.188 0.043 -+--- -+ 782429. 0.046 -0.641 1.000 1.177 0.058 -+--- -+ 198173. 0.046 -0.715 1.000 1.189 0.048 -+--- -+ 975337. 0.046 -0.696 1.000 1.192 0.049 -+--- -+ 1295889. 0.048 -0.750 1.000 1.182 0.048 -+--- -+ 312357. 0.046 -0.726 1.000 1.188 0.047 -+--- -+ 1740193. 0.046 -0.657 1.000 1.184 0.055 -+--- -+ 126157. 0.046 -0.704 1.000 1.200 0.048 -+--- -+ 2069857. 0.044 -0.749 1.000 1.186 0.044 -+--- -+ 1314753. 0.050 -0.723 1.000 1.197 0.050 -+--- -+ 1977397. 0.046 -0.716 1.000 1.188 0.047 -+--- -+ 1632849. 0.043 -0.726 1.000 1.178 0.043 -+--- -+ 1807841. 0.046 -0.734 1.000 1.161 0.046 -+--- -+ 1871777. 0.044 -0.719 1.000 1.181 0.045 -+--- -+ 1972193. 0.043 -0.628 1.000 1.198 0.058 -+--- -+ 970277. 0.048 -0.688 1.000 1.186 0.051 -+--- -+ 453557. 0.047 -0.744 1.000 1.197 0.047 -+--- -+ 551517. 0.050 -0.687 1.000 1.190 0.054 -+--- -+ 808673. 0.042 -0.716 1.000 1.177 0.043 -+--- -+ 2052077. 0.044 -0.792 1.000 1.180 0.044 -+--- -+ 1068605. 0.048 -0.720 1.000 1.191 0.049 -+--- -+ 213721. 0.053 -0.641 1.000 1.206 0.065 -+--- -+ 1728833. 0.051 -0.762 1.000 1.180 0.051 -+--- -+ 34965. 0.040 -0.787 1.000 1.184 0.040* -+--- -+ 357605. 0.047 -0.732 1.000 1.200 0.047 -+--- -+ 1148721. 0.052 -0.693 1.000 1.190 0.055 -+--- -+ 1455049. 0.047 -0.576 1.000 1.202 0.077 -+--- -+ 1131265. 0.043 -0.649 1.000 1.191 0.054 -+--- -+ 1541629. 0.045 -0.722 1.000 1.186 0.046 -+--- -+ 528713. 0.046 -0.743 1.000 1.195 0.046 -+--- -+ 463277. 0.049 -0.739 1.000 1.192 0.049 -+--- -+ 1211677. 0.043 -0.672 1.000 1.196 0.050 -+--- -+ 1218569. 0.050 -0.747 1.000 1.190 0.050 -+--- -+ 398209. 0.046 -0.659 1.000 1.191 0.054 -+--- -+ 1898541. 0.050 -0.704 1.000 1.198 0.052 -+--- -+ 464681. 0.046 -0.693 1.000 1.174 0.049 -+--- -+ 137741. 0.047 -0.699 1.000 1.201 0.049 -+--- -+ 525173. 0.043 -0.746 1.000 1.188 0.043 -+--- -+ 795965. 0.044 -0.774 1.000 1.198 0.044 -+--- -+ 1312233. 0.044 -0.758 1.000 1.186 0.044 -+--- -+ 866409. 0.043 -0.762 1.000 1.166 0.043 -+--- -+ 458897. 0.046 -0.745 1.000 1.201 0.046 -+--- -+ 707177. 0.050 -0.734 1.000 1.208 0.050 -+--- -+ 1627069. 0.052 -0.571 1.000 1.200 0.084 -+--- -+ 450385. 0.048 -0.636 1.000 1.200 0.061 -+--- -+ 1055585. 0.047 -0.771 1.000 1.185 0.047 -+--- -+ 29825. 0.046 -0.731 1.000 1.187 0.046 -+--- -+ 565453. 0.050 -0.749 1.000 1.191 0.050 -+--- -+ 532521. 0.047 -0.766 1.000 1.197 0.047 -+--- -+ 472257. 0.052 -0.715 1.000 1.192 0.053 -+--- -+ 732037. 0.047 -0.720 1.000 1.191 0.048 -+--- -+ 1819157. 0.045 -0.739 1.000 1.202 0.045 -+--- -+ 1731257. 0.046 -0.752 1.000 1.181 0.046 -+--- -+ 1814097. 0.050 -0.677 1.000 1.183 0.056 -+--- -+ 457245. 0.046 -0.738 1.000 1.180 0.046 -+--- -+ 1459173. 0.046 -0.700 1.000 1.185 0.049 -+--- -+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 188 0.060 - 0.080 8 0.080 - 0.100 6 0.100 - 0.120 2 0.120 - 0.140 11 0.140 - 0.160 6 0.160 - 0.180 17 0.180 - 0.200 10 0.200 - 0.220 1 0.220 - 0.240 2 0.240 - 0.260 1 0.260 - 0.280 2 0.280 - 0.300 2 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 34965. with CFOM = 0.0402 1.0 seconds CPU time Tangent expanded to 243 out of 243 E greater than 1.200 Highest memory used = 1122 / 2224 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 12 GRID -2.778 -2 -1 2.778 2 1 E-Fourier for 01SOT119 in Cmc2(1) Maximum = 680.77, minimum = -187.50 highest memory used = 8722 / 6976 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.0000 0.2126 0.3988 0.5000 680.8 Peak list optimization RE = 0.194 for 9 surviving atoms and 243 E-values Highest memory used = 1537 / 2187 0.0 seconds CPU time E-Fourier for 01SOT119 in Cmc2(1) Maximum = 710.64, minimum = -216.75 highest memory used = 8730 / 6976 0.0 seconds CPU time Peak list optimization RE = 0.213 for 10 surviving atoms and 243 E-values Highest memory used = 1545 / 2187 0.0 seconds CPU time E-Fourier for 01SOT119 in Cmc2(1) Maximum = 720.46, minimum = -170.66 highest memory used = 8730 / 6976 0.0 seconds CPU time Molecule 1 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.0000 0.2126 0.3988 0.500 0.00 0 10 1.203 10 98. 0.0000 0.3462 0.4007 0.500 0.00 0 CL1 1.203 Molecule 2 scale 0.855 inches = 2.171 cm per Angstrom 11 6 CL1 1 17 5 16 7 3 8 17 11 Atom Peak x y z SOF Height Distances and Angles 1 234. 0.2161 0.2155 0.7131 1.000 0.85 0 6 1.349 0 7 1.348 108.0 0 11 1.738 122.5 121.3 0 16 1.186 53.5 54.6 150.2 3 206. 0.2106 0.0576 0.8834 1.000 0.00 0 5 1.358 0 7 1.393 102.3 0 8 1.595 86.0 139.7 0 16 1.216 49.5 52.9 123.7 5 189. 0.1433 0.0322 0.7991 1.000 0.49 0 3 1.358 0 6 1.375 112.4 0 8 2.021 51.9 139.4 0 16 1.085 58.4 54.3 102.0 6 178. 0.1429 0.1314 0.6978 1.000 1.06 0 1 1.349 0 5 1.375 105.8 0 16 1.151 56.0 49.9 7 143. 0.2564 0.1732 0.8236 1.000 0.23 0 1 1.348 0 3 1.393 111.3 0 16 1.172 55.7 55.8 8 127. 0.1390 0.0321 0.9947 1.000 0.49 0 3 1.595 0 5 2.021 42.1 0 17 1.473 120.1 144.4 11 87. 0.2765 0.2840 0.5827 1.000 0.71 0 1 1.738 3 17 1.532 118.4 16 66. 0.1938 0.1149 0.7796 1.000 0.49 0 1 1.186 0 3 1.216 140.8 0 5 1.085 146.3 72.1 0 6 1.151 70.5 147.2 75.8 0 7 1.172 69.7 71.4 143.4 139.8 17 65. 0.1391 0.1273 1.1107 1.000 0.98 0 8 1.473 2 11 1.532 98.7 Atom Code x y z Height Symmetry transformation CL1 1 0.0000 -0.2126 0.8988 0.42 0.0000-X 0.0000-Y 0.5000+Z 11 2 0.2235 0.2160 1.0827 0.71 0.5000-X 0.5000-Y 0.5000+Z 17 3 0.3609 0.3727 0.6107 0.42 0.5000-X 0.5000-Y -0.5000+Z Molecule 3 scale 1.000 inches = 2.540 cm per Angstrom 14 9 CL1 14 12 12 13 15 4 2 15 Atom Peak x y z SOF Height Distances and Angles 2 232. 0.5000 0.1397 0.5171 0.500 1.31 0 4 1.363 0 12 1.364 105.7 0 15 1.325 110.2 87.1 2 12 1.364 105.7 46.3 127.5 4 15 1.325 110.2 127.5 113.7 87.1 4 193. 0.5000 0.2899 0.5333 0.500 1.65 0 2 1.363 0 13 1.364 161.0 9 121. 0.5000 0.1363 0.2827 0.500 2.54 0 12 1.314 0 14 1.407 90.0 2 12 1.314 48.2 131.3 3 14 1.407 131.3 107.8 90.0 12 81. 0.4645 0.1155 0.3975 1.000 1.45 0 2 1.364 0 9 1.314 129.3 0 14 1.926 174.7 46.9 0 15 1.853 45.6 173.8 137.9 2 12 1.073 66.8 65.9 108.2 108.0 13 80. 0.5000 0.4381 0.5061 0.500 2.22 0 4 1.364 14 76. 0.4247 0.0734 0.2241 1.000 1.77 0 9 1.407 0 12 1.926 43.0 15 71. 0.4265 0.0816 0.5656 1.000 0.00 0 2 1.325 0 12 1.853 47.3 Atom Code x y z Height Symmetry transformation CL1 1 0.5000 0.7126 0.3988 3.58 0.5000+X 0.5000+Y 0.0000+Z 12 2 0.5355 0.1155 0.3975 2.30 1.0000-X 0.0000+Y 0.0000+Z 14 3 0.5753 0.0734 0.2241 3.58 1.0000-X 0.0000+Y 0.0000+Z 15 4 0.5735 0.0816 0.5656 1.77 1.0000-X 0.0000+Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 14:47:36 Total CPU time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++