+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0258r started at 18:02:22 on 20 May 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0258r in P4(1) CELL 0.71073 11.4892 11.4892 16.7646 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0003 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM -Y, X, 0.25+Z SYMM Y, -X, 0.75+Z SFAC C H N O P S UNIT 72 96 20 8 12 8 V = 2212.96 At vol = 18.4 F(000) = 1040.0 mu = 0.48 mm-1 Max single Patterson vector = 28.6 cell wt = 1997.81 rho = 1.499 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 INIT 12 16 0.80 0.20 0.20 PHAN 10 0.90 0.30 155 40 10 TREF 256 251 0.80 3 -0.60 HKLF 4 19890 Reflections read, of which 42 rejected Maximum h, k, l and 2-Theta = 14. 14. 21. 54.96 2609 Unique reflections, of which 2545 observed R(int) = 0.0362 R(sigma) = 0.0248 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) 7. 19. 51. 73. 95. 115. 85. 106. 149. 210. 295. 429. 672. N(measured) 7. 19. 51. 73. 96. 116. 85. 106. 149. 212. 297. 435. 697. N(theory) 11. 21. 51. 73. 96. 116. 85. 106. 149. 212. 297. 435. 699. 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 = 7086 / 13045 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 792 657 542 428 341 273 198 164 111 72 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.796 0.796 1.045 0.758 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0258r in P4(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 12 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 155 mtpr 40 mnqr 10 TREF np 256. nE 251 kapscal 0.800 ntan 3 wn -0.600 FMAP code 8 PLAN npeaks -43 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 155 Reflections and 2137. unique TPR for phase annealing 251 Phases refined using 8941. unique TPR 328 Reflections and 14804. unique TPR for R(alpha) 0.3 seconds CPU time 3895 Unique negative quartets found, 1208 used for phase refinement 0.3 seconds CPU time Highest memory used to derive phase relations = 5454 / 27241 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 6 0 2.146 0.01 6 6 0 1.859 0.87 2 2 0 1.707 0.49 -2 6 0 1.560 0.12 2 8 0 1.596 0.95 2 10 0 1.509 0.02 Expected value of Sigma-1 = 0.902 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 2 3 2.365 random phase 1 4 2 2.295 random phase -1 8 5 2.507 random phase -3 9 2 2.793 random phase 0 1 5 2.135 random phase -2 3 7 2.132 random phase 0 3 1 1.791 random phase 1 4 0 2.051 0 or 180 at random 0 2 1 1.757 random phase 2 6 0 2.146 180 sigma-1 = 0.007 6 6 0 1.859 0 sigma-1 = 0.866 4 4 11 2.064 random phase 1 1 4 1.699 random phase -2 4 15 2.193 random phase -2 6 0 1.560 180 sigma-1 = 0.120 2 8 0 1.596 0 sigma-1 = 0.954 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 323 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8512 / 75792 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0258r in P4(1) Phase annealing cycle: 1 Beta = 0.15258 Ralpha 0.135 0.071 0.088 0.130 0.217 0.075 0.068 0.073 0.316 0.104 0.075 0.074 0.074 0.136 0.131 0.164 0.163 0.086 0.325 0.095 Nqual 0.153-0.492-0.434-0.142-0.194-0.446-0.461-0.482-0.241-0.337-0.589-0.518-0.574-0.160 0.145-0.279-0.271-0.322-0.176-0.277 Mabs 1.009 1.142 1.079 0.899 0.775 1.088 1.169 1.151 0.693 0.988 1.174 1.176 1.201 0.985 0.964 0.842 0.878 1.112 0.687 1.089 Phase annealing cycle: 2 Beta = 0.16954 Ralpha 0.129 0.063 0.079 0.092 0.239 0.065 0.068 0.062 0.366 0.071 0.071 0.069 0.064 0.108 0.138 0.136 0.129 0.066 0.479 0.072 Nqual -0.191-0.552-0.553-0.443-0.193-0.556-0.469-0.571-0.372-0.483-0.516-0.590-0.596-0.436-0.198-0.403-0.395-0.519-0.343-0.464 Mabs 0.923 1.057 1.025 0.978 0.750 1.069 1.130 1.080 0.661 1.063 1.076 1.078 1.095 0.943 0.884 0.866 0.902 1.090 0.623 1.042 Phase annealing cycle: 3 Beta = 0.18837 Ralpha 0.108 0.070 0.072 0.068 0.272 0.064 0.060 0.066 0.307 0.068 0.072 0.061 0.065 0.086 0.120 0.070 0.103 0.065 0.395 0.079 Nqual -0.177-0.521-0.530-0.489-0.280-0.562-0.492-0.522-0.344-0.446-0.538-0.524-0.546-0.474-0.257-0.538-0.399-0.555-0.291-0.558 Mabs 0.956 1.065 1.044 1.076 0.720 1.100 1.134 1.090 0.700 1.068 1.076 1.082 1.106 1.025 0.925 1.061 0.987 1.109 0.655 1.068 Phase annealing cycle: 4 Beta = 0.20930 Ralpha 0.107 0.058 0.065 0.063 0.230 0.068 0.066 0.066 0.256 0.061 0.067 0.064 0.063 0.083 0.107 0.061 0.083 0.064 0.297 0.067 Nqual -0.137-0.508-0.551-0.559-0.343-0.561-0.563-0.553-0.374-0.553-0.599-0.529-0.572-0.558-0.173-0.561-0.493-0.537-0.405-0.525 Mabs 0.961 1.099 1.080 1.115 0.753 1.104 1.122 1.103 0.738 1.112 1.100 1.113 1.120 1.052 0.960 1.097 1.062 1.113 0.703 1.110 Phase annealing cycle: 5 Beta = 0.23256 Ralpha 0.102 0.053 0.065 0.066 0.188 0.063 0.061 0.059 0.204 0.061 0.069 0.057 0.067 0.078 0.102 0.064 0.067 0.062 0.312 0.066 Nqual -0.138-0.556-0.570-0.535-0.248-0.539-0.588-0.579-0.346-0.553-0.568-0.557-0.608-0.503-0.207-0.545-0.548-0.574-0.412-0.618 Mabs 0.949 1.114 1.085 1.119 0.795 1.104 1.087 1.094 0.779 1.108 1.081 1.096 1.118 1.036 0.953 1.099 1.078 1.097 0.686 1.099 Phase annealing cycle: 6 Beta = 0.25840 Ralpha 0.103 0.055 0.068 0.070 0.185 0.061 0.066 0.062 0.160 0.068 0.061 0.067 0.071 0.069 0.105 0.060 0.059 0.064 0.320 0.063 Nqual -0.191-0.529-0.600-0.503-0.154-0.589-0.614-0.566-0.282-0.599-0.592-0.573-0.633-0.571-0.233-0.548-0.576-0.557-0.391-0.575 Mabs 0.971 1.122 1.100 1.091 0.803 1.126 1.111 1.115 0.835 1.124 1.097 1.108 1.090 1.089 0.969 1.106 1.110 1.121 0.689 1.086 Phase annealing cycle: 7 Beta = 0.28711 Ralpha 0.111 0.057 0.066 0.064 0.201 0.060 0.063 0.059 0.171 0.072 0.064 0.060 0.066 0.062 0.105 0.059 0.068 0.067 0.327 0.071 Nqual -0.106-0.580-0.587-0.613-0.187-0.598-0.566-0.565-0.354-0.586-0.577-0.582-0.608-0.582-0.221-0.564-0.581-0.562-0.335-0.602 Mabs 0.985 1.123 1.110 1.116 0.803 1.127 1.109 1.117 0.835 1.118 1.113 1.109 1.110 1.109 0.965 1.121 1.114 1.094 0.690 1.122 Phase annealing cycle: 8 Beta = 0.31901 Ralpha 0.105 0.061 0.063 0.069 0.181 0.065 0.059 0.063 0.150 0.066 0.064 0.063 0.062 0.064 0.094 0.055 0.059 0.067 0.294 0.060 Nqual -0.141-0.587-0.556-0.547-0.034-0.592-0.577-0.619-0.332-0.568-0.611-0.635-0.565-0.619-0.273-0.574-0.573-0.555-0.378-0.592 Mabs 0.999 1.117 1.106 1.120 0.841 1.105 1.107 1.116 0.863 1.124 1.125 1.119 1.123 1.109 0.986 1.148 1.129 1.119 0.712 1.115 Phase annealing cycle: 9 Beta = 0.35446 Ralpha 0.105 0.058 0.065 0.069 0.162 0.066 0.065 0.064 0.171 0.062 0.059 0.058 0.063 0.063 0.108 0.063 0.060 0.064 0.274 0.065 Nqual -0.074-0.605-0.570-0.588-0.046-0.563-0.584-0.512-0.372-0.582-0.521-0.576-0.586-0.614-0.285-0.580-0.564-0.590-0.350-0.594 Mabs 0.997 1.126 1.118 1.134 0.855 1.125 1.098 1.107 0.836 1.126 1.140 1.117 1.131 1.116 0.971 1.133 1.135 1.124 0.728 1.119 Phase annealing cycle: 10 Beta = 0.39384 Ralpha 0.095 0.059 0.063 0.058 0.191 0.061 0.057 0.066 0.167 0.065 0.064 0.067 0.066 0.066 0.113 0.060 0.062 0.069 0.222 0.068 Nqual -0.130-0.570-0.569-0.572-0.039-0.569-0.603-0.589-0.330-0.564-0.565-0.593-0.568-0.593-0.281-0.605-0.562-0.588-0.432-0.572 Mabs 1.008 1.122 1.119 1.123 0.835 1.108 1.097 1.111 0.851 1.131 1.131 1.121 1.123 1.121 0.972 1.125 1.116 1.134 0.763 1.119 Phase refinement cycle: 1 Ralpha 0.285 0.154 0.141 0.149 0.476 0.146 0.155 0.150 0.549 0.146 0.156 0.150 0.150 0.150 0.282 0.145 0.143 0.150 0.969 0.145 Nqual -0.004-0.458-0.459-0.448 0.018-0.437-0.446-0.450-0.148-0.461-0.441-0.460-0.422-0.441-0.074-0.452-0.445-0.420-0.182-0.482 Mabs 0.752 0.857 0.868 0.861 0.649 0.861 0.854 0.865 0.608 0.866 0.857 0.862 0.857 0.860 0.754 0.866 0.869 0.861 0.508 0.865 Phase refinement cycle: 2 Ralpha 0.153 0.081 0.081 0.082 0.164 0.082 0.084 0.083 0.173 0.080 0.080 0.082 0.084 0.078 0.165 0.079 0.082 0.080 0.186 0.077 Nqual -0.070-0.656-0.680-0.658 0.033-0.671-0.683-0.679-0.155-0.652-0.667-0.664-0.669-0.663-0.069-0.686-0.642-0.697-0.139-0.676 Mabs 1.079 1.213 1.214 1.212 0.995 1.217 1.212 1.214 0.948 1.214 1.213 1.214 1.220 1.215 1.070 1.212 1.215 1.213 0.864 1.212 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1720229. 0.149 -0.117 0.117 1.043 0.382 ++-++ - 212537. 0.082 -0.629 1.000 1.178 0.082 -+--+ - 1062685. 0.079 -0.608 1.000 1.172 0.079 -+--+ - 1119121. 0.077 -0.617 1.000 1.169 0.077 -+--+ - 1401301. 0.170 -0.055 0.368 0.948 0.468 --+-- - 715049. 0.082 -0.633 1.000 1.170 0.082 -+--+ - 1478093. 0.081 -0.622 1.000 1.165 0.081 -+--+ - 1099009. 0.075 -0.621 1.000 1.163 0.075 -+--+ - 1300741. 0.189 -0.137 0.761 0.900 0.403 ----+ - 212249. 0.077 -0.635 1.000 1.173 0.077 -+--+ - 1061245. 0.081 -0.604 1.000 1.173 0.081 -+--+ - 1111921. 0.075 -0.616 1.000 1.166 0.075 -+--+ - 1365301. 0.076 -0.640 1.000 1.178 0.076 -+--+ - 535049. 0.075 -0.622 1.000 1.175 0.075 -+--+ - 578093. 0.159 -0.034 0.117 1.044 0.479 ++-++ - 793313. 0.082 -0.590 1.000 1.169 0.082 -+--+ - 1869413. 0.084 -0.634 1.000 1.168 0.084 -+--+ - 958457. 0.079 -0.636 1.000 1.176 0.079 -+--+ - 597981. 0.191 -0.173 0.368 0.860 0.373 +++-+ - 892753. 0.076 -0.628 1.000 1.172 0.076 -+--+ - 269461. 0.167 -0.255 1.000 0.855 0.286 -+--+ - 1347305. 0.160 -0.184 -0.511 0.911 0.334 +--+- - 445069. 0.080 -0.632 1.000 1.160 0.080 -+--+ - 128193. 0.083 -0.614 1.000 1.182 0.083 -+--+ - 640965. 0.191 -0.333 0.996 0.805 0.262 -++-+ - 1107673. 0.198 -0.264 0.741 0.845 0.311 -++++ - 1344061. 0.078 -0.627 1.000 1.175 0.078 -+--+ - 428849. 0.075 -0.649 1.000 1.172 0.075 -+--+ - 47093. 0.228 -0.232 0.515 0.777 0.364 -+--+ + 235465. 0.156 -0.007 0.117 1.053 0.507 ++-++ - 1177325. 0.078 -0.618 1.000 1.164 0.078 -+--+ - 1692321. 0.080 -0.629 1.000 1.171 0.080 -+--+ - 1398761. 0.077 -0.654 1.000 1.172 0.077 -+--+ - 2085737. 0.081 -0.587 1.000 1.167 0.081 -+--+ - 1254233. 0.156 -0.098 0.117 1.043 0.409 ++-++ - 1998189. 0.079 -0.630 1.000 1.173 0.079 -+--+ - 609125. 0.077 -0.627 1.000 1.166 0.077 -+--+ - 2031541. 0.146 -0.035 0.117 1.054 0.465 ++-++ - 1810393. 0.075 -0.617 1.000 1.168 0.075 -+--+ - 1824157. 0.078 -0.612 1.000 1.167 0.078 -+--+ - 2040077. 0.080 -0.631 1.000 1.161 0.080 -+--+ - 456877. 0.078 -0.644 1.000 1.177 0.078 -+--+ - 1563733. 0.078 -0.642 1.000 1.179 0.078 -+--+ - 1130697. 0.076 -0.635 1.000 1.177 0.076 -+--+ - 936165. 0.076 -0.622 1.000 1.170 0.076 -+--+ - 548061. 0.078 -0.607 1.000 1.171 0.078 -+--+ - 732177. 0.079 -0.639 1.000 1.164 0.079 -+--+ - 335453. 0.079 -0.621 1.000 1.177 0.079 -+--+ - 2021033. 0.151 -0.099 0.117 1.049 0.403 ++-++ - 2054361. 0.149 -0.063 0.117 1.050 0.438 ++-++ - 828929. 0.077 -0.632 1.000 1.171 0.077 -+--+ - 679001. 0.077 -0.585 1.000 1.170 0.077 -+--+ - 194177. 0.152 -0.140 0.117 1.046 0.363 ++-++ - 1995809. 0.082 -0.593 1.000 1.164 0.082 -+--+ - 1383529. 0.081 -0.628 1.000 1.180 0.081 -+--+ - 1424077. 0.079 -0.613 1.000 1.167 0.079 -+--+ - 669377. 0.076 -0.639 1.000 1.169 0.076 -+--+ - 382113. 0.077 -0.628 1.000 1.171 0.077 -+--+ - 2070229. 0.081 -0.620 1.000 1.176 0.081 -+--+ - 1984721. 0.079 -0.600 1.000 1.163 0.079 -+--+ - 1822961. 0.076 -0.619 1.000 1.181 0.076 -+--+ - 1249733. 0.076 -0.653 1.000 1.169 0.076 -+--+ - 1297853. 0.078 -0.626 1.000 1.166 0.078 -+--+ - 1590437. 0.081 -0.615 1.000 1.168 0.081 -+--+ - 843341. 0.159 -0.076 0.117 1.052 0.433 ++-++ - 1646201. 0.076 -0.629 1.000 1.159 0.076 -+--+ - 64521. 0.159 -0.218 -0.511 0.899 0.305 +--+- - 1024773. 0.152 -0.019 0.117 1.053 0.489 ++-++ - 1173993. 0.149 -0.076 0.117 1.041 0.424 ++-++ - 216741. 0.077 -0.612 1.000 1.171 0.077 -+--+ - 1839577. 0.077 -0.615 1.000 1.165 0.077 -+--+ - 322605. 0.160 -0.105 0.117 1.043 0.405 ++-++ - 496329. 0.081 -0.612 1.000 1.172 0.081 -+--+ - 1611185. 0.075 -0.626 1.000 1.167 0.075 -+--+ - 1922465. 0.073 -0.632 1.000 1.161 0.073 -+--+ - 453501. 0.078 -0.637 1.000 1.164 0.078 -+--+ - 1774797. 0.079 -0.609 1.000 1.167 0.079 -+--+ - 667933. 0.073 -0.641 1.000 1.164 0.073 -+--+ - 1223717. 0.079 -0.607 1.000 1.168 0.079 -+--+ - 2032681. 0.078 -0.637 1.000 1.173 0.078 -+--+ - 1652813. 0.079 -0.624 1.000 1.172 0.079 -+--+ - 660061. 0.072 -0.627 1.000 1.169 0.072* -+--+ - 1472705. 0.080 -0.628 1.000 1.172 0.080 -+--+ - 1431201. 0.078 -0.635 1.000 1.174 0.078 -+--+ - 1437845. 0.077 -0.598 1.000 1.168 0.077 -+--+ - 749993. 0.079 -0.621 1.000 1.162 0.079 -+--+ - 855337. 0.081 -0.620 1.000 1.167 0.081 -+--+ - 1771585. 0.076 -0.624 1.000 1.163 0.076 -+--+ - 147125. 0.078 -0.604 1.000 1.176 0.078 -+--+ - 735625. 0.078 -0.630 1.000 1.171 0.078 -+--+ - 1756741. 0.082 -0.601 1.000 1.172 0.082 -+--+ - 613605. 0.075 -0.651 1.000 1.163 0.075 -+--+ - 1909017. 0.078 -0.625 1.000 1.162 0.078 -+--+ - 1203153. 0.086 -0.610 1.000 1.165 0.086 -+--+ - 1848789. 0.076 -0.634 1.000 1.172 0.076 -+--+ - 1628049. 0.079 -0.615 1.000 1.169 0.079 -+--+ - 968349. 0.080 -0.617 1.000 1.167 0.080 -+--+ - 300113. 0.079 -0.624 1.000 1.177 0.079 -+--+ - 539865. 0.078 -0.638 1.000 1.172 0.078 -+--+ - 1659701. 0.081 -0.581 1.000 1.163 0.081 -+--+ - 374261. 0.078 -0.613 1.000 1.165 0.078 -+--+ - 1997441. 0.078 -0.627 1.000 1.169 0.078 -+--+ - 1851509. 0.079 -0.607 1.000 1.172 0.079 -+--+ - 278633. 0.078 -0.643 1.000 1.174 0.078 -+--+ - 168765. 0.078 -0.606 1.000 1.159 0.078 -+--+ - 674369. 0.073 -0.628 1.000 1.167 0.073 -+--+ - 843825. 0.078 -0.641 1.000 1.181 0.078 -+--+ - 267817. 0.074 -0.615 1.000 1.171 0.074 -+--+ - 645281. 0.075 -0.616 1.000 1.171 0.075 -+--+ - 1662373. 0.080 -0.656 1.000 1.172 0.080 -+--+ - 178577. 0.075 -0.591 1.000 1.166 0.075 -+--+ - 1746973. 0.083 -0.647 1.000 1.175 0.083 -+--+ - 2001165. 0.077 -0.602 1.000 1.170 0.077 -+--+ - 1784957. 0.084 -0.613 1.000 1.177 0.084 -+--+ - 593065. 0.074 -0.631 1.000 1.160 0.074 -+--+ - 238177. 0.078 -0.610 1.000 1.169 0.078 -+--+ - 583733. 0.079 -0.615 1.000 1.168 0.079 -+--+ - 14025. 0.079 -0.602 1.000 1.180 0.079 -+--+ - 929277. 0.081 -0.618 1.000 1.162 0.081 -+--+ - 940473. 0.078 -0.612 1.000 1.165 0.078 -+--+ - 1532257. 0.082 -0.600 1.000 1.178 0.082 -+--+ - 1339621. 0.073 -0.633 1.000 1.172 0.073 -+--+ - 146561. 0.077 -0.627 1.000 1.170 0.077 -+--+ - 838973. 0.076 -0.642 1.000 1.165 0.076 -+--+ - 1542909. 0.078 -0.619 1.000 1.160 0.078 -+--+ - 587225. 0.075 -0.625 1.000 1.175 0.075 -+--+ - 843721. 0.076 -0.634 1.000 1.169 0.076 -+--+ - 716089. 0.077 -0.620 1.000 1.177 0.077 -+--+ - 162141. 0.077 -0.647 1.000 1.165 0.077 -+--+ - 810705. 0.078 -0.609 1.000 1.166 0.078 -+--+ - 1956373. 0.080 -0.615 1.000 1.175 0.080 -+--+ - 1276993. 0.084 -0.617 1.000 1.171 0.084 -+--+ - 93509. 0.081 -0.617 1.000 1.166 0.081 -+--+ - 467545. 0.076 -0.641 1.000 1.171 0.076 -+--+ - 240573. 0.077 -0.628 1.000 1.163 0.077 -+--+ - 1202865. 0.076 -0.650 1.000 1.178 0.076 -+--+ - 711497. 0.074 -0.657 1.000 1.169 0.074 -+--+ - 1460333. 0.076 -0.619 1.000 1.179 0.076 -+--+ - 1010209. 0.079 -0.646 1.000 1.178 0.079 -+--+ - 89401. 0.082 -0.615 1.000 1.167 0.082 -+--+ - 689365. 0.077 -0.635 1.000 1.165 0.077 -+--+ - 456909. 0.078 -0.623 1.000 1.165 0.078 -+--+ - 490521. 0.077 -0.610 1.000 1.176 0.077 -+--+ - 355453. 0.078 -0.604 1.000 1.166 0.078 -+--+ - 1777265. 0.080 -0.663 1.000 1.175 0.080 -+--+ - 1147821. 0.081 -0.626 1.000 1.177 0.081 -+--+ - 1165985. 0.080 -0.615 1.000 1.165 0.080 -+--+ - 135905. 0.078 -0.642 1.000 1.178 0.078 -+--+ - 1078421. 0.077 -0.609 1.000 1.167 0.077 -+--+ - 213685. 0.074 -0.627 1.000 1.165 0.074 -+--+ - 1483049. 0.077 -0.612 1.000 1.160 0.077 -+--+ - 1028881. 0.075 -0.625 1.000 1.175 0.075 -+--+ - 1846581. 0.077 -0.620 1.000 1.170 0.077 -+--+ - 233197. 0.085 -0.601 1.000 1.173 0.085 -+--+ - 831749. 0.074 -0.625 1.000 1.162 0.074 -+--+ - 1068829. 0.080 -0.623 1.000 1.166 0.080 -+--+ - 1197801. 0.078 -0.639 1.000 1.163 0.078 -+--+ - 1300473. 0.078 -0.633 1.000 1.171 0.078 -+--+ - 2050977. 0.074 -0.651 1.000 1.177 0.074 -+--+ - 1347009. 0.077 -0.606 1.000 1.171 0.077 -+--+ - 1576913. 0.079 -0.644 1.000 1.180 0.079 -+--+ - 692397. 0.080 -0.594 1.000 1.171 0.080 -+--+ - 377397. 0.080 -0.621 1.000 1.169 0.080 -+--+ - 1866277. 0.076 -0.631 1.000 1.165 0.076 -+--+ - 1888665. 0.076 -0.619 1.000 1.168 0.076 -+--+ - 1076761. 0.072 -0.632 1.000 1.166 0.072* -+--+ - 1776717. 0.080 -0.633 1.000 1.165 0.080 -+--+ - 787529. 0.075 -0.630 1.000 1.170 0.075 -+--+ - 109097. 0.075 -0.626 1.000 1.161 0.075 -+--+ - 1202101. 0.078 -0.613 1.000 1.178 0.078 -+--+ - 2087917. 0.078 -0.631 1.000 1.176 0.078 -+--+ - 1088941. 0.078 -0.648 1.000 1.156 0.078 -+--+ - 1637305. 0.081 -0.638 1.000 1.180 0.081 -+--+ - 327461. 0.077 -0.621 1.000 1.164 0.077 -+--+ - 541813. 0.080 -0.626 1.000 1.172 0.080 -+--+ - 226557. 0.078 -0.630 1.000 1.177 0.078 -+--+ - 1899897. 0.080 -0.628 1.000 1.172 0.080 -+--+ - 1056649. 0.078 -0.629 1.000 1.173 0.078 -+--+ - 1151757. 0.084 -0.646 1.000 1.172 0.084 -+--+ - 841961. 0.080 -0.603 1.000 1.164 0.080 -+--+ - 1908073. 0.078 -0.641 1.000 1.171 0.078 -+--+ - 1123285. 0.081 -0.636 1.000 1.165 0.081 -+--+ - 763961. 0.076 -0.644 1.000 1.174 0.076 -+--+ - 527793. 0.078 -0.632 1.000 1.160 0.078 -+--+ - 1030645. 0.078 -0.669 1.000 1.176 0.078 -+--+ - 91125. 0.075 -0.646 1.000 1.173 0.075 -+--+ - 748265. 0.077 -0.645 1.000 1.178 0.077 -+--+ - 72053. 0.078 -0.653 1.000 1.176 0.078 -+--+ - 1925145. 0.078 -0.634 1.000 1.182 0.078 -+--+ - 393281. 0.079 -0.644 1.000 1.176 0.079 -+--+ - 1016245. 0.079 -0.639 1.000 1.172 0.079 -+--+ - 1923285. 0.079 -0.615 1.000 1.173 0.079 -+--+ - 1443417. 0.079 -0.626 1.000 1.158 0.079 -+--+ - 1351253. 0.075 -0.637 1.000 1.168 0.075 -+--+ - 605177. 0.075 -0.654 1.000 1.182 0.075 -+--+ - 928733. 0.074 -0.627 1.000 1.163 0.074 -+--+ - 503141. 0.076 -0.624 1.000 1.160 0.076 -+--+ - 1103841. 0.080 -0.626 1.000 1.178 0.080 -+--+ - 549241. 0.079 -0.628 1.000 1.167 0.079 -+--+ - 1439849. 0.080 -0.669 1.000 1.177 0.080 -+--+ - 1319701. 0.077 -0.636 1.000 1.162 0.077 -+--+ - 1504057. 0.079 -0.621 1.000 1.166 0.079 -+--+ - 1623337. 0.074 -0.632 1.000 1.174 0.074 -+--+ - 219785. 0.080 -0.605 1.000 1.175 0.080 -+--+ - 1236637. 0.081 -0.643 1.000 1.178 0.081 -+--+ - 2034769. 0.075 -0.626 1.000 1.170 0.075 -+--+ - 1324901. 0.081 -0.626 1.000 1.173 0.081 -+--+ - 1228829. 0.082 -0.606 1.000 1.164 0.082 -+--+ - 938521. 0.076 -0.642 1.000 1.174 0.076 -+--+ - 1590533. 0.079 -0.653 1.000 1.172 0.079 -+--+ - 1971765. 0.077 -0.611 1.000 1.167 0.077 -+--+ - 570777. 0.076 -0.610 1.000 1.161 0.076 -+--+ - 1026565. 0.079 -0.633 1.000 1.172 0.079 -+--+ - 693573. 0.076 -0.591 1.000 1.161 0.076 -+--+ - 1051925. 0.075 -0.612 1.000 1.169 0.075 -+--+ - 562109. 0.080 -0.638 1.000 1.173 0.080 -+--+ - 1257873. 0.079 -0.636 1.000 1.170 0.079 -+--+ - 1940065. 0.076 -0.616 1.000 1.166 0.076 -+--+ - 1467201. 0.079 -0.656 1.000 1.167 0.079 -+--+ - 451293. 0.073 -0.635 1.000 1.173 0.073 -+--+ - 72997. 0.083 -0.598 1.000 1.167 0.083 -+--+ - 1041261. 0.076 -0.647 1.000 1.173 0.076 -+--+ - 1469813. 0.078 -0.637 1.000 1.173 0.078 -+--+ - 828101. 0.077 -0.604 1.000 1.170 0.077 -+--+ - 1004481. 0.079 -0.606 1.000 1.176 0.079 -+--+ - 796565. 0.076 -0.603 1.000 1.169 0.076 -+--+ - 1102721. 0.079 -0.583 1.000 1.175 0.079 -+--+ - 1311717. 0.076 -0.651 1.000 1.171 0.076 -+--+ - CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 164 0.080 - 0.100 43 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 1 0.260 - 0.280 1 0.280 - 0.300 2 0.300 - 0.320 2 0.320 - 0.340 2 0.340 - 0.360 4 0.360 - 0.380 4 0.380 - 0.400 5 0.400 - 0.420 10 0.420 - 0.440 5 0.440 - 0.460 2 0.460 - 0.480 5 0.480 - 0.500 3 0.500 - 0.520 3 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 1076761. with CFOM = 0.0722 3.9 seconds CPU time Tangent expanded to 792 out of 792 E greater than 1.200 Highest memory used = 3324 / 8752 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 20 GRID -1.471 -2 -2 1.471 2 2 E-Fourier for 2007src0258r in P4(1) Maximum = 295.17, minimum = -60.07 highest memory used = 8936 / 13777 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.3420 0.3628 0.2380 1.0000 295.2 S2 0.4145 0.8927 -0.0029 1.0000 275.6 S3 0.4184 0.7553 0.2334 1.0000 273.6 P4 0.4888 0.7447 0.1176 1.0000 250.2 P5 0.6576 0.6966 0.1503 1.0000 248.7 Peak list optimization RE = 0.156 for 26 surviving atoms and 792 E-values Highest memory used = 1751 / 7128 0.1 seconds CPU time E-Fourier for 2007src0258r in P4(1) Maximum = 299.98, minimum = -58.07 highest memory used = 8976 / 13777 0.0 seconds CPU time Peak list optimization RE = 0.122 for 30 surviving atoms and 792 E-values Highest memory used = 1791 / 7128 0.1 seconds CPU time E-Fourier for 2007src0258r in P4(1) Maximum = 295.53, minimum = -43.65 highest memory used = 8976 / 13777 0.0 seconds CPU time Molecule 1 scale 0.549 inches = 1.394 cm per Angstrom S3 P5 28 41 7 10 4 42 33 15 3 37 38 S* 34 12 26 40 20 S1 31 32 35 8 1 30 27 S3 9 24 35 18 29 30 13 22 25 6 P*4 39 16 23 21 11 28 5 P5 43 36 S3 1*9 41 28 40 41 34 43 P5 29 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.3420 0.3628 0.2380 1.000 4.03 0 S2 2.765 0 P4 2.794 59.9 0 1 1.525 120.9 120.3 0 2 1.574 27.6 87.5 108.6 0 6 2.621 150.3 118.1 31.0 138.5 0 8 2.702 151.9 123.3 83.1 136.6 56.8 0 9 3.057 166.4 133.4 53.3 138.9 29.1 29.8 0 12 1.717 125.5 125.7 101.8 111.1 81.2 27.1 52.2 0 14 1.733 88.2 28.3 108.5 115.8 94.4 98.1 105.2 110.1 0 20 3.148 28.6 31.3 127.4 56.2 142.6 145.2 164.8 130.8 59.6 0 32 3.165 36.8 51.4 92.6 53.7 116.0 169.7 144.6 162.3 74.2 35.7 0 33 2.954 57.4 108.9 71.6 37.2 101.4 127.8 110.2 116.3 132.7 82.4 58.7 0 40 2.653 58.3 44.2 164.2 77.2 144.0 102.9 131.3 89.2 56.5 43.2 78.9 S2 0. 0.1073 0.4145 0.2471 1.000 2.66 0 S1 2.765 0 P4 2.775 60.6 0 2 1.552 28.0 88.6 0 3 1.698 125.9 122.5 112.4 0 4 1.673 119.5 125.2 104.9 101.1 0 7 3.009 171.4 127.5 143.7 54.2 54.7 0 10 2.626 147.4 116.9 136.4 84.2 31.6 30.1 0 14 3.217 32.6 28.0 60.6 131.0 127.9 155.4 136.8 0 15 2.565 155.8 115.0 144.9 33.2 83.2 28.5 56.8 139.2 0 20 1.508 89.9 29.5 117.9 109.0 110.0 98.1 91.0 57.4 89.6 0 32 1.912 83.0 64.5 95.2 60.9 157.5 102.9 127.1 71.2 74.4 67.7 0 33 2.752 64.7 115.6 43.6 69.1 109.8 110.0 127.5 92.4 101.3 139.6 77.9 0 38 2.180 161.0 100.6 170.6 64.3 68.1 27.0 36.6 128.5 31.1 71.2 90.7 0 40 2.639 58.7 44.5 78.0 164.9 86.0 123.8 95.7 43.4 137.1 55.9 108.5 0 41 3.228 144.9 137.2 123.0 74.7 27.7 28.0 20.4 153.0 56.0 111.1 130.4 0 42 1.152 116.9 162.7 90.3 73.7 39.0 54.5 54.7 146.2 74.5 145.6 132.8 S3 0. 0.2447 0.4184 0.4834 1.000 2.37 0 P4 2.106 0 11 1.825 97.5 0 16 2.736 103.1 28.9 0 21 2.801 92.9 24.8 53.7 0 32 3.079 56.7 41.4 50.9 46.9 0 34 3.252 95.1 157.7 129.6 170.1 143.0 0 39 2.874 90.3 68.3 41.0 92.7 66.4 93.3 3 P5 3.291 156.6 92.7 96.0 87.6 133.0 82.7 113.0 5 28 2.786 151.8 68.7 53.1 84.0 103.7 91.8 62.0 51.5 11 40 2.718 111.4 84.7 108.4 63.6 105.0 107.7 147.6 48.6 92.3 12 41 3.274 136.8 98.5 75.1 116.8 122.6 60.2 59.6 61.2 33.1 109.8 14 43 2.681 124.8 132.4 131.8 121.6 166.7 48.5 125.2 39.9 79.3 61.8 66.7 P4 0. 0.2553 0.4888 0.3676 1.000 2.75 0 S1 2.794 0 S2 2.775 59.5 0 S3 2.106 122.6 121.2 0 P5 2.090 126.2 129.7 97.5 0 2 3.147 30.0 29.5 127.4 135.1 0 14 1.512 32.9 92.4 108.3 105.5 62.9 0 20 1.640 86.3 26.9 110.8 113.3 56.4 119.1 0 32 2.605 71.7 41.5 80.9 156.7 52.0 97.0 47.9 0 40 2.055 64.2 64.2 172.5 75.2 60.0 75.6 71.5 105.2 P5 0. 0.3034 0.6576 0.4003 1.000 2.49 0 P4 2.090 0 5 1.823 99.0 0 13 2.705 94.2 23.8 0 19 2.750 101.5 27.5 51.3 0 34 2.911 106.1 68.8 92.6 41.5 0 43 2.118 83.2 177.5 155.3 153.3 111.8 2 S3 3.291 101.5 123.8 102.6 146.2 147.3 54.3 6 28 2.677 150.8 84.9 77.6 95.1 102.3 92.6 54.5 13 41 3.343 153.3 107.1 107.3 104.2 88.8 70.6 59.1 32.2 1 104. 0.3853 0.2384 0.2493 1.000 4.47 0 S1 1.525 0 6 1.532 118.1 2 97. 0.2138 0.3584 0.2050 1.000 3.51 0 S1 1.574 0 S2 1.552 124.3 0 P4 3.147 62.5 61.8 0 33 1.948 113.6 103.1 131.8 0 42 1.938 157.1 36.5 96.9 87.3 3 94. -0.0017 0.3175 0.2633 1.000 2.25 0 S2 1.698 0 15 1.475 107.6 0 32 1.839 65.3 112.2 0 37 1.885 140.9 38.2 104.9 0 42 1.764 38.8 101.6 103.2 137.8 4 92. 0.0470 0.5006 0.1780 1.000 2.46 0 S2 1.673 0 10 1.488 112.3 0 41 1.913 128.3 38.6 0 42 1.063 43.0 115.9 102.4 5 86. 0.1645 0.7075 0.4402 1.000 1.50 0 P5 1.823 0 13 1.272 120.8 0 19 1.410 115.9 123.3 6 78. 0.5157 0.2197 0.2632 1.000 5.13 0 S1 2.621 0 1 1.532 30.9 0 9 1.487 91.9 109.8 7 73. -0.1489 0.4631 0.2307 1.000 1.31 0 S2 3.009 0 10 1.511 60.8 0 15 1.439 58.3 113.6 0 38 1.453 42.8 63.7 54.5 0 41 1.522 84.1 46.4 139.9 107.8 8 72. 0.5570 0.3959 0.1768 1.000 5.32 0 S1 2.702 0 9 1.522 88.1 0 12 1.411 33.7 111.3 0 29 1.169 135.1 48.3 156.8 9 71. 0.5830 0.2689 0.1954 1.000 5.65 0 S1 3.057 0 6 1.487 59.0 0 8 1.522 62.1 114.8 0 29 1.147 110.7 143.8 49.5 10 70. -0.0625 0.5558 0.2066 1.000 1.65 0 S2 2.626 0 4 1.488 36.1 0 7 1.511 89.1 110.0 0 38 1.566 56.0 92.1 56.3 0 41 1.194 109.6 90.3 67.3 120.6 11 68. 0.1616 0.2881 0.4581 1.000 2.33 0 S3 1.825 0 16 1.441 113.3 0 21 1.377 121.4 125.2 12 67. 0.4365 0.4147 0.1671 1.000 4.70 0 S1 1.717 0 8 1.411 119.2 13 65. 0.0838 0.7417 0.3939 1.000 1.20 0 P5 2.705 0 5 1.272 35.4 0 18 1.384 154.9 119.7 0 26 1.958 153.0 139.5 40.5 0 35 1.213 136.9 122.1 42.3 70.1 14 63. 0.3609 0.4377 0.3268 1.000 3.58 0 S1 1.733 0 S2 3.217 59.2 0 P4 1.512 118.7 59.5 15 61. -0.1049 0.3836 0.2897 1.000 1.46 0 S2 2.565 0 3 1.475 39.1 0 7 1.439 93.1 113.8 0 37 1.165 125.5 90.3 134.7 0 38 1.324 58.2 97.3 63.3 154.4 16 59. 0.0404 0.2960 0.4798 1.000 1.60 0 S3 2.736 0 11 1.441 37.8 0 24 1.418 150.1 112.8 0 39 1.968 73.2 108.2 129.5 17 58. 0.0516 0.7523 0.5576 1.000 0.32 0 19 1.414 0 23 1.438 117.5 0 36 1.134 100.7 63.9 18 57. -0.0187 0.7846 0.4258 1.000 0.45 0 13 1.384 0 23 1.340 122.8 0 26 1.276 94.7 118.1 0 35 0.950 59.2 122.8 118.6 19 57. 0.1521 0.7014 0.5238 1.000 1.10 0 P5 2.750 0 5 1.410 36.6 0 17 1.414 153.4 117.4 0 34 2.013 73.5 109.7 130.3 0 36 1.970 123.6 94.6 34.4 130.8 20 56. 0.1287 0.4825 0.3227 1.000 2.31 0 S1 3.148 0 S2 1.508 61.4 0 P4 1.640 62.4 123.6 0 32 1.936 72.6 66.1 93.2 21 54. 0.2147 0.1912 0.4263 1.000 2.95 0 S3 2.801 0 11 1.377 33.8 0 22 1.270 153.3 119.8 22 51. 0.1534 0.1056 0.4033 1.000 2.92 0 21 1.270 0 25 1.475 125.4 0 27 1.531 120.7 108.4 23 51. -0.0411 0.7844 0.5042 1.000 0.00 0 17 1.438 0 18 1.340 118.0 0 35 2.018 106.0 23.3 0 36 1.386 47.3 99.7 77.4 24 48. -0.0259 0.2003 0.4517 1.000 1.58 0 16 1.418 0 27 1.373 123.1 25 41. 0.1961 -0.0141 0.3910 1.000 3.46 0 22 1.475 0 30 1.104 117.7 26 40. -0.0846 0.7246 0.3804 1.000 0.43 0 13 1.958 0 18 1.276 44.8 0 35 1.921 36.4 25.7 27 38. 0.0233 0.1000 0.4227 1.000 2.18 0 22 1.531 0 24 1.373 116.2 28 32. -0.1181 0.6620 0.1140 1.000 1.52 0 41 1.786 29 31. 0.6440 0.3431 0.1769 1.000 5.88 0 8 1.169 0 9 1.147 82.2 9 34 1.820 106.3 115.4 30 31. 0.1328 -0.0802 0.3710 1.000 3.36 0 25 1.104 10 35 1.559 142.6 31 31. -0.0794 0.4564 0.3995 1.000 0.97 0 38 1.927 0 39 1.708 138.7 32 31. 0.1140 0.3164 0.3391 1.000 2.53 0 S1 3.165 0 S2 1.912 60.1 0 S3 3.079 87.3 115.4 0 P4 2.605 56.9 74.0 42.5 0 3 1.839 103.1 53.8 153.2 124.9 0 20 1.936 71.7 46.2 72.2 38.9 87.6 33 30. 0.1598 0.2015 0.1811 1.000 3.68 0 S1 2.954 0 S2 2.752 57.8 0 2 1.948 29.2 33.3 34 30. 0.3062 0.6610 0.5739 1.000 1.77 0 S3 3.252 0 P5 2.911 61.3 0 19 2.013 79.1 64.9 7 29 1.820 119.2 162.1 132.8 35 29. 0.0366 0.8354 0.4020 1.000 0.72 0 13 1.213 0 18 0.950 78.5 0 23 2.018 92.0 33.9 0 26 1.921 73.5 35.7 69.4 8 30 1.559 101.4 174.5 140.9 149.7 36 29. 0.0565 0.8432 0.5315 1.000 0.26 0 17 1.134 0 19 1.970 44.8 0 23 1.386 68.8 91.5 37 29. -0.1413 0.3009 0.3213 1.000 1.32 0 3 1.885 0 15 1.165 51.5 38 29. -0.0571 0.4884 0.2877 1.000 1.48 0 S2 2.180 0 7 1.453 110.2 0 10 1.566 87.4 59.9 0 15 1.324 90.7 62.2 117.1 0 31 1.927 110.2 120.4 159.0 75.3 39 29. -0.0016 0.4618 0.4863 1.000 0.99 0 S3 2.874 0 16 1.968 65.8 0 31 1.708 119.6 92.6 40 29. 0.2668 0.5784 0.2618 1.000 3.06 0 S1 2.653 0 S2 2.639 63.0 0 P4 2.055 71.5 71.2 41 28. -0.1140 0.5163 0.1510 1.000 1.71 0 S2 3.228 0 4 1.913 24.0 0 7 1.522 68.0 90.5 0 10 1.194 50.0 51.1 66.3 0 28 1.786 122.2 101.3 132.4 85.9 42 28. 0.0549 0.4097 0.1886 1.000 2.65 0 S2 1.152 0 2 1.938 53.2 0 3 1.764 67.5 93.7 0 4 1.063 98.0 113.7 132.6 43 28. 0.4665 0.6073 0.3526 1.000 3.65 0 P5 2.118 Atom Code x y z Height Symmetry transformation S3 1 -0.2447 0.5816 -0.0166 1.60 0.0000-X 1.0000-Y -0.5000+Z S3 2 0.4184 0.7553 0.2334 3.58 0.0000+Y 1.0000-X -0.2500+Z P5 3 0.3424 0.3034 0.6503 2.42 1.0000-Y 0.0000+X 0.2500+Z P5 4 -0.3424 0.6966 0.1503 0.14 -1.0000+Y 1.0000-X -0.2500+Z 28 5 0.1181 0.3380 0.6140 1.34 0.0000-X 1.0000-Y 0.5000+Z 28 6 0.3380 0.8819 0.3640 2.33 1.0000-Y 1.0000+X 0.2500+Z 29 7 0.3560 0.6569 0.6769 1.60 1.0000-X 1.0000-Y 0.5000+Z 30 8 0.1328 0.9198 0.3710 1.16 0.0000+X 1.0000+Y 0.0000+Z 34 9 0.6938 0.3390 0.0739 6.59 1.0000-X 1.0000-Y -0.5000+Z 35 10 0.0366 -0.1646 0.4020 2.92 0.0000+X -1.0000+Y 0.0000+Z 40 11 0.4216 0.2668 0.5118 3.49 1.0000-Y 0.0000+X 0.2500+Z 41 12 0.1140 0.4837 0.6510 0.84 0.0000-X 1.0000-Y 0.5000+Z 41 13 0.4837 0.8860 0.4010 2.92 1.0000-Y 1.0000+X 0.2500+Z 43 14 0.3927 0.4665 0.6026 2.52 1.0000-Y 0.0000+X 0.2500+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0258r finished at 18:02:27 Total CPU time: 5.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++