+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0258 started at 22:32:26 on 27 Feb 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0258 in P4(3) CELL 0.71073 11.5009 11.5009 16.7834 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0001 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM -Y, X, 0.75+Z SYMM Y, -X, 0.25+Z SFAC C H N O P S UNIT 72 96 20 8 12 8 V = 2219.95 At vol = 18.5 F(000) = 1040.0 mu = 0.48 mm-1 Max single Patterson vector = 28.6 cell wt = 1997.81 rho = 1.494 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 56868 Reflections read, of which 81 rejected Maximum h, k, l and 2-Theta = 14. 14. 21. 54.97 2630 Unique reflections, of which 2614 observed R(int) = 0.0434 R(sigma) = 0.0163 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. 20. 51. 75. 96. 114. 85. 107. 149. 210. 302. 435. 691. N(measured) 7. 20. 51. 75. 96. 114. 85. 108. 149. 210. 302. 436. 697. N(theory) 11. 21. 51. 75. 96. 114. 85. 108. 149. 210. 302. 436. 697. 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 / 13150 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 799 659 544 427 342 270 205 163 111 82 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.802 0.802 1.045 0.755 0.6 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0258 in P4(3) 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 -0.604 FMAP code 8 PLAN npeaks -43 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 155 Reflections and 2186. unique TPR for phase annealing 251 Phases refined using 9006. unique TPR 329 Reflections and 14958. unique TPR for R(alpha) 0.3 seconds CPU time 3725 Unique negative quartets found, 1208 used for phase refinement 0.4 seconds CPU time Highest memory used to derive phase relations = 5488 / 27349 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 6 0 2.164 0.02 6 6 0 1.834 0.94 2 2 0 1.688 0.21 -2 6 0 1.541 0.06 2 8 0 1.555 1.00 2 10 0 1.460 0.00 Expected value of Sigma-1 = 0.936 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 4 2 2.294 random phase 0 2 3 2.343 random phase -1 8 5 2.482 random phase -3 9 2 2.769 random phase 0 1 5 2.104 random phase -2 3 7 2.111 random phase 2 9 1 2.402 random phase 1 4 0 2.048 0 or 180 at random 2 6 0 2.164 180 sigma-1 = 0.019 6 6 0 1.834 0 sigma-1 = 0.937 1 3 15 2.187 random phase -2 4 14 2.372 random phase 1 1 4 1.675 random phase -2 4 15 2.190 random phase -2 6 0 1.541 180 sigma-1 = 0.063 2 8 0 1.555 0 sigma-1 = 0.995 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 311 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8348 / 75900 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0258 in P4(3) Phase annealing cycle: 1 Beta = 0.15228 Ralpha 0.073 0.394 0.127 0.126 0.076 0.077 0.064 0.174 0.185 0.331 0.082 0.244 0.419 0.230 0.086 0.110 0.329 0.283 0.210 0.123 Nqual -0.521-0.289-0.170-0.350-0.592-0.410-0.521-0.193-0.145-0.071-0.437-0.300-0.138-0.085-0.340 0.056-0.319-0.143-0.273-0.329 Mabs 1.164 0.660 0.957 0.920 1.186 1.120 1.124 0.831 0.861 0.676 1.125 0.746 0.641 0.769 1.125 0.980 0.682 0.701 0.767 0.939 Phase annealing cycle: 2 Beta = 0.16920 Ralpha 0.059 0.556 0.072 0.075 0.059 0.063 0.066 0.185 0.170 0.400 0.065 0.313 0.557 0.360 0.071 0.096 0.387 0.466 0.251 0.101 Nqual -0.460-0.302-0.370-0.478-0.621-0.530-0.537-0.257-0.278-0.323-0.548-0.452-0.192-0.417-0.544-0.181-0.449-0.380-0.427-0.467 Mabs 1.102 0.597 1.014 1.032 1.101 1.101 1.086 0.835 0.879 0.644 1.073 0.694 0.593 0.684 1.100 0.963 0.652 0.617 0.731 0.937 Phase annealing cycle: 3 Beta = 0.18800 Ralpha 0.058 0.548 0.057 0.061 0.050 0.056 0.047 0.088 0.081 0.441 0.055 0.254 0.488 0.374 0.070 0.094 0.316 0.605 0.229 0.063 Nqual -0.588-0.348-0.499-0.565-0.548-0.606-0.593-0.358-0.456-0.373-0.594-0.397-0.356-0.473-0.501-0.251-0.338-0.387-0.489-0.547 Mabs 1.092 0.595 1.088 1.084 1.109 1.120 1.116 1.007 1.031 0.635 1.088 0.737 0.616 0.670 1.073 0.954 0.684 0.577 0.746 1.054 Phase annealing cycle: 4 Beta = 0.20888 Ralpha 0.068 0.454 0.060 0.065 0.059 0.057 0.060 0.056 0.067 0.333 0.059 0.173 0.285 0.318 0.069 0.094 0.295 0.501 0.183 0.063 Nqual -0.563-0.228-0.527-0.560-0.602-0.570-0.566-0.521-0.538-0.432-0.561-0.399-0.502-0.404-0.549-0.232-0.474-0.280-0.481-0.528 Mabs 1.119 0.635 1.121 1.115 1.121 1.130 1.107 1.096 1.088 0.686 1.098 0.832 0.707 0.705 1.108 0.996 0.704 0.607 0.793 1.139 Phase annealing cycle: 5 Beta = 0.23209 Ralpha 0.068 0.339 0.058 0.065 0.057 0.056 0.057 0.058 0.066 0.313 0.058 0.096 0.175 0.208 0.053 0.091 0.240 0.303 0.194 0.064 Nqual -0.540-0.205-0.551-0.569-0.611-0.605-0.559-0.595-0.515-0.466-0.572-0.465-0.418-0.338-0.540-0.202-0.508-0.397-0.449-0.530 Mabs 1.125 0.691 1.117 1.133 1.124 1.115 1.106 1.120 1.100 0.689 1.085 0.980 0.802 0.777 1.119 0.994 0.749 0.689 0.789 1.104 Phase annealing cycle: 6 Beta = 0.25788 Ralpha 0.075 0.260 0.049 0.059 0.064 0.061 0.068 0.062 0.062 0.296 0.058 0.054 0.163 0.214 0.058 0.088 0.199 0.295 0.189 0.056 Nqual -0.594-0.258-0.628-0.543-0.574-0.603-0.587-0.608-0.538-0.410-0.591-0.547-0.415-0.373-0.612-0.273-0.525-0.377-0.378-0.487 Mabs 1.118 0.741 1.127 1.126 1.114 1.112 1.123 1.119 1.102 0.712 1.100 1.087 0.826 0.773 1.118 0.997 0.791 0.691 0.802 1.115 Phase annealing cycle: 7 Beta = 0.28654 Ralpha 0.070 0.219 0.057 0.063 0.062 0.069 0.059 0.059 0.060 0.290 0.058 0.055 0.170 0.169 0.060 0.086 0.165 0.263 0.166 0.058 Nqual -0.611-0.380-0.601-0.589-0.618-0.565-0.606-0.609-0.607-0.417-0.561-0.553-0.502-0.393-0.571-0.247-0.434-0.398-0.379-0.566 Mabs 1.123 0.761 1.134 1.122 1.121 1.120 1.141 1.119 1.130 0.720 1.082 1.105 0.834 0.815 1.137 1.021 0.830 0.710 0.828 1.127 Phase annealing cycle: 8 Beta = 0.31837 Ralpha 0.065 0.187 0.063 0.060 0.061 0.062 0.061 0.067 0.063 0.228 0.056 0.053 0.151 0.158 0.058 0.091 0.161 0.234 0.157 0.061 Nqual -0.591-0.290-0.589-0.558-0.586-0.578-0.561-0.571-0.568-0.402-0.547-0.564-0.492-0.339-0.599-0.234-0.392-0.435-0.459-0.526 Mabs 1.135 0.791 1.131 1.135 1.131 1.121 1.151 1.142 1.131 0.752 1.112 1.132 0.837 0.847 1.122 1.003 0.831 0.737 0.845 1.133 Phase annealing cycle: 9 Beta = 0.35375 Ralpha 0.056 0.189 0.059 0.064 0.059 0.058 0.061 0.069 0.061 0.200 0.051 0.055 0.139 0.106 0.062 0.103 0.177 0.248 0.147 0.061 Nqual -0.580-0.293-0.558-0.572-0.591-0.568-0.559-0.588-0.580-0.364-0.605-0.559-0.530-0.319-0.576-0.237-0.406-0.418-0.477-0.528 Mabs 1.141 0.802 1.126 1.134 1.145 1.137 1.147 1.137 1.122 0.774 1.111 1.141 0.851 0.962 1.127 0.981 0.826 0.738 0.852 1.111 Phase annealing cycle: 10 Beta = 0.39305 Ralpha 0.060 0.166 0.068 0.064 0.064 0.060 0.060 0.069 0.066 0.175 0.059 0.058 0.133 0.070 0.063 0.098 0.172 0.240 0.136 0.062 Nqual -0.567-0.276-0.572-0.583-0.616-0.506-0.572-0.544-0.585-0.373-0.544-0.606-0.569-0.492-0.616-0.302-0.475-0.468-0.449-0.573 Mabs 1.145 0.837 1.128 1.133 1.125 1.118 1.158 1.124 1.120 0.800 1.115 1.138 0.860 1.078 1.123 0.991 0.834 0.747 0.863 1.119 Phase refinement cycle: 1 Ralpha 0.142 0.621 0.155 0.150 0.146 0.142 0.148 0.145 0.148 0.797 0.149 0.142 0.636 0.137 0.146 0.262 0.582 0.995 0.635 0.153 Nqual -0.429-0.137-0.442-0.415-0.463-0.430-0.409-0.460-0.433-0.193-0.405-0.433-0.317-0.413-0.454-0.057-0.216-0.231-0.326-0.426 Mabs 0.874 0.588 0.863 0.867 0.873 0.874 0.866 0.872 0.871 0.540 0.864 0.872 0.578 0.872 0.871 0.764 0.593 0.502 0.577 0.865 Phase refinement cycle: 2 Ralpha 0.084 0.168 0.091 0.085 0.086 0.085 0.087 0.086 0.089 0.179 0.085 0.086 0.163 0.085 0.085 0.155 0.146 0.203 0.169 0.090 Nqual -0.658-0.032-0.657-0.707-0.687-0.685-0.681-0.701-0.649-0.166-0.697-0.693-0.168-0.678-0.681-0.005-0.169-0.288-0.227-0.671 Mabs 1.213 0.950 1.210 1.211 1.210 1.213 1.213 1.213 1.212 0.905 1.211 1.211 0.915 1.211 1.218 1.074 0.965 0.812 0.896 1.206 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.088 -0.618 1.000 1.177 0.088 -+--+ - 810089. 0.172 -0.198 0.763 0.913 0.337 ----+ - 1953293. 0.088 -0.648 1.000 1.179 0.088 -+--+ - 1377857. 0.076 -0.661 1.000 1.168 0.076 -+--+ - 597829. 0.080 -0.659 1.000 1.184 0.080 -+--+ - 891993. 0.076 -0.642 1.000 1.173 0.076 -+--+ - 265661. 0.085 -0.617 1.000 1.170 0.085 -+--+ - 1328305. 0.078 -0.680 1.000 1.165 0.078 -+--+ - 350069. 0.088 -0.657 1.000 1.170 0.088 -+--+ - 1750345. 0.190 -0.195 0.542 0.873 0.357 +++-+ - 363117. 0.076 -0.631 1.000 1.166 0.076 -+--+ - 1815585. 0.078 -0.644 1.000 1.172 0.078 -+--+ - 689317. 0.169 -0.139 0.650 0.885 0.386 -++++ - 1349433. 0.081 -0.645 1.000 1.174 0.081 -+--+ - 455709. 0.078 -0.613 1.000 1.169 0.078 -+--+ - 181393. 0.154 -0.134 0.420 1.049 0.375 ++-++ - 906965. 0.162 -0.162 1.000 0.902 0.357 -+--+ - 340521. 0.194 -0.217 0.413 0.828 0.344 --+++ - 1702605. 0.175 -0.266 0.650 0.874 0.289 -++++ - 124417. 0.086 -0.590 1.000 1.165 0.086 -+--+ - 622085. 0.167 -0.240 0.886 0.906 0.300 -++-+ - 1013273. 0.078 -0.641 1.000 1.177 0.078 -+--+ - 872061. 0.077 -0.669 1.000 1.179 0.077 -+--+ - 166001. 0.150 -0.054 0.420 1.045 0.453 ++-++ - 830005. 0.080 -0.628 1.000 1.173 0.080 -+--+ - 2052873. 0.075 -0.617 1.000 1.173 0.075 -+--+ - 1875757. 0.084 -0.643 1.000 1.180 0.084 -+--+ - 990177. 0.073 -0.637 1.000 1.171 0.073 -+--+ - 756581. 0.087 -0.696 1.000 1.172 0.087 -+--+ - 1685753. 0.075 -0.649 1.000 1.178 0.075 -+--+ - 40157. 0.181 -0.055 -0.056 0.924 0.483 --++- - 200785. 0.078 -0.650 1.000 1.175 0.078 -+--+ - 70301. 0.074 -0.645 1.000 1.166 0.074 -+--+ - 854997. 0.080 -0.648 1.000 1.180 0.080 -+--+ - 201889. 0.087 -0.590 1.000 1.169 0.087 -+--+ - 80681. 0.084 -0.620 1.000 1.170 0.084 -+--+ - 1696517. 0.146 -0.070 0.420 1.021 0.431 ++-++ - 1261365. 0.074 -0.648 1.000 1.170 0.074 -+--+ - 1132181. 0.078 -0.632 1.000 1.180 0.078 -+--+ - 1466601. 0.076 -0.653 1.000 1.176 0.076 -+--+ - 727901. 0.091 -0.631 1.000 1.166 0.091 -+--+ - 384225. 0.083 -0.619 1.000 1.170 0.083 -+--+ - 1131949. 0.079 -0.638 1.000 1.174 0.079 -+--+ - 399017. 0.085 -0.626 1.000 1.170 0.085 -+--+ - 1135797. 0.080 -0.640 1.000 1.183 0.080 -+--+ - 76845. 0.075 -0.657 1.000 1.171 0.075 -+--+ - 1035749. 0.073 -0.657 1.000 1.175 0.073 -+--+ - 1518025. 0.077 -0.672 1.000 1.172 0.077 -+--+ - 1839241. 0.146 -0.076 0.420 1.045 0.425 ++-++ - 1001477. 0.078 -0.675 1.000 1.178 0.078 -+--+ - 1391373. 0.078 -0.669 1.000 1.171 0.078 -+--+ - 1848721. 0.080 -0.645 1.000 1.166 0.080 -+--+ - 296533. 0.148 -0.048 0.420 1.048 0.458 ++-++ - 478737. 0.080 -0.656 1.000 1.178 0.080 -+--+ - 333761. 0.082 -0.628 1.000 1.178 0.082 -+--+ - 866769. 0.080 -0.657 1.000 1.174 0.080 -+--+ - 1821593. 0.080 -0.629 1.000 1.181 0.080 -+--+ - 1955161. 0.085 -0.647 1.000 1.171 0.085 -+--+ - 1415041. 0.079 -0.611 1.000 1.180 0.079 -+--+ - 874349. 0.076 -0.637 1.000 1.177 0.076 -+--+ - 1482665. 0.091 -0.625 1.000 1.166 0.091 -+--+ - 177441. 0.082 -0.640 1.000 1.181 0.082 -+--+ - 783749. 0.078 -0.637 1.000 1.174 0.078 -+--+ - 1121869. 0.077 -0.632 1.000 1.179 0.077 -+--+ - 1250977. 0.148 -0.103 0.420 1.035 0.399 ++-++ - 471113. 0.152 -0.117 0.420 1.016 0.389 ++-++ - 1330473. 0.077 -0.637 1.000 1.179 0.077 -+--+ - 1058985. 0.093 -0.619 1.000 1.167 0.093 -+--+ - 921393. 0.086 -0.612 1.000 1.172 0.086 -+--+ - 1942353. 0.085 -0.605 1.000 1.176 0.085 -+--+ - 1534273. 0.075 -0.660 1.000 1.176 0.075 -+--+ - 1466081. 0.152 -0.121 0.420 1.042 0.386 ++-++ - 686473. 0.151 -0.011 0.420 1.051 0.502 ++-++ - 435857. 0.082 -0.631 1.000 1.164 0.082 -+--+ - 1764893. 0.145 -0.086 0.420 1.010 0.413 ++-++ - 258413. 0.084 -0.627 1.000 1.175 0.084 -+--+ - 608089. 0.085 -0.613 1.000 1.170 0.085 -+--+ - 513653. 0.089 -0.646 1.000 1.173 0.089 -+--+ - 695237. 0.077 -0.636 1.000 1.177 0.077 -+--+ - 603709. 0.076 -0.655 1.000 1.180 0.076 -+--+ - 360469. 0.075 -0.655 1.000 1.175 0.075 -+--+ - 1708153. 0.081 -0.613 1.000 1.186 0.081 -+--+ - 1223541. 0.080 -0.616 1.000 1.169 0.080 -+--+ - 1756857. 0.077 -0.610 1.000 1.183 0.077 -+--+ - 1828293. 0.077 -0.612 1.000 1.175 0.077 -+--+ - 1923401. 0.075 -0.644 1.000 1.175 0.075 -+--+ - 1385877. 0.078 -0.647 1.000 1.167 0.078 -+--+ - 897861. 0.080 -0.644 1.000 1.168 0.080 -+--+ - 1292929. 0.083 -0.636 1.000 1.172 0.083 -+--+ - 742953. 0.078 -0.662 1.000 1.179 0.078 -+--+ - 1018433. 0.079 -0.655 1.000 1.177 0.079 -+--+ - 1889069. 0.079 -0.607 1.000 1.183 0.079 -+--+ - 875033. 0.083 -0.629 1.000 1.176 0.083 -+--+ - 150409. 0.079 -0.663 1.000 1.166 0.079 -+--+ - 1225129. 0.073 -0.642 1.000 1.174 0.073* -+--+ - 228133. 0.084 -0.638 1.000 1.177 0.084 -+--+ - 916805. 0.077 -0.636 1.000 1.179 0.077 -+--+ - 1529965. 0.080 -0.636 1.000 1.174 0.080 -+--+ - 1505009. 0.083 -0.648 1.000 1.168 0.083 -+--+ - 800217. 0.078 -0.647 1.000 1.180 0.078 -+--+ - 1801341. 0.083 -0.637 1.000 1.181 0.083 -+--+ - 1952105. 0.078 -0.652 1.000 1.175 0.078 -+--+ - 500389. 0.077 -0.627 1.000 1.170 0.077 -+--+ - 1445781. 0.079 -0.609 1.000 1.183 0.079 -+--+ - 594537. 0.076 -0.640 1.000 1.179 0.076 -+--+ - 743493. 0.081 -0.631 1.000 1.174 0.081 -+--+ - 1738413. 0.078 -0.649 1.000 1.164 0.078 -+--+ - 1233589. 0.076 -0.659 1.000 1.175 0.076 -+--+ - 389721. 0.085 -0.650 1.000 1.171 0.085 -+--+ - 984401. 0.081 -0.629 1.000 1.175 0.081 -+--+ - 1517285. 0.079 -0.645 1.000 1.178 0.079 -+--+ - 1643025. 0.075 -0.643 1.000 1.173 0.075 -+--+ - 1672841. 0.086 -0.607 1.000 1.174 0.086 -+--+ - 1961865. 0.080 -0.635 1.000 1.173 0.080 -+--+ - 1633261. 0.086 -0.635 1.000 1.168 0.086 -+--+ - 1496489. 0.085 -0.643 1.000 1.169 0.085 -+--+ - 853805. 0.148 -0.096 0.420 1.035 0.406 ++-++ - 861549. 0.088 -0.607 1.000 1.173 0.088 -+--+ - 1615365. 0.079 -0.634 1.000 1.177 0.079 -+--+ - 563281. 0.083 -0.625 1.000 1.176 0.083 -+--+ - 883245. 0.079 -0.626 1.000 1.172 0.079 -+--+ - 392373. 0.077 -0.643 1.000 1.185 0.077 -+--+ - 1635773. 0.082 -0.625 1.000 1.179 0.082 -+--+ - 2072749. 0.080 -0.646 1.000 1.172 0.080 -+--+ - 368629. 0.077 -0.637 1.000 1.173 0.077 -+--+ - 1335249. 0.081 -0.638 1.000 1.175 0.081 -+--+ - 373605. 0.084 -0.628 1.000 1.168 0.084 -+--+ - 961701. 0.075 -0.649 1.000 1.172 0.075 -+--+ - 1340501. 0.081 -0.633 1.000 1.173 0.081 -+--+ - 1049477. 0.081 -0.649 1.000 1.178 0.081 -+--+ - 1053081. 0.075 -0.670 1.000 1.178 0.075 -+--+ - 1071101. 0.081 -0.633 1.000 1.174 0.081 -+--+ - 1161201. 0.080 -0.615 1.000 1.172 0.080 -+--+ - 1611701. 0.082 -0.637 1.000 1.169 0.082 -+--+ - 136033. 0.083 -0.650 1.000 1.172 0.083 -+--+ - 1303673. 0.074 -0.652 1.000 1.173 0.074 -+--+ - 1134545. 0.084 -0.619 1.000 1.175 0.084 -+--+ - 1100649. 0.082 -0.612 1.000 1.167 0.082 -+--+ - 1308941. 0.082 -0.644 1.000 1.174 0.082 -+--+ - 39769. 0.079 -0.638 1.000 1.168 0.079 -+--+ - 198845. 0.079 -0.661 1.000 1.175 0.079 -+--+ - 776821. 0.074 -0.660 1.000 1.175 0.074 -+--+ - 1786953. 0.080 -0.638 1.000 1.181 0.080 -+--+ - 546157. 0.072 -0.646 1.000 1.182 0.072* -+--+ - 633633. 0.085 -0.606 1.000 1.169 0.085 -+--+ - 1609501. 0.075 -0.643 1.000 1.170 0.075 -+--+ - 394261. 0.080 -0.634 1.000 1.184 0.080 -+--+ - 2084665. 0.082 -0.614 1.000 1.178 0.082 -+--+ - 1225949. 0.079 -0.634 1.000 1.166 0.079 -+--+ - 1877237. 0.086 -0.624 1.000 1.172 0.086 -+--+ - 1905633. 0.078 -0.660 1.000 1.175 0.078 -+--+ - 965157. 0.077 -0.642 1.000 1.173 0.077 -+--+ - 1503481. 0.085 -0.589 1.000 1.176 0.085 -+--+ - 1037401. 0.083 -0.621 1.000 1.172 0.083 -+--+ - 241177. 0.080 -0.607 1.000 1.177 0.080 -+--+ - 1837833. 0.078 -0.613 1.000 1.177 0.078 -+--+ - 800557. 0.084 -0.659 1.000 1.171 0.084 -+--+ - 66757. 0.074 -0.664 1.000 1.170 0.074 -+--+ - 1835121. 0.085 -0.618 1.000 1.172 0.085 -+--+ - 1048129. 0.075 -0.641 1.000 1.175 0.075 -+--+ - 1576281. 0.078 -0.626 1.000 1.179 0.078 -+--+ - 894745. 0.082 -0.623 1.000 1.182 0.082 -+--+ - 178513. 0.077 -0.630 1.000 1.178 0.077 -+--+ - 166173. 0.088 -0.620 1.000 1.166 0.088 -+--+ - 1897257. 0.079 -0.626 1.000 1.177 0.079 -+--+ - 437537. 0.083 -0.635 1.000 1.171 0.083 -+--+ - 338589. 0.077 -0.657 1.000 1.176 0.077 -+--+ - 1589949. 0.078 -0.613 1.000 1.171 0.078 -+--+ - 2057173. 0.081 -0.632 1.000 1.178 0.081 -+--+ - 1692945. 0.080 -0.618 1.000 1.171 0.080 -+--+ - 574509. 0.085 -0.612 1.000 1.163 0.085 -+--+ - 1902925. 0.075 -0.668 1.000 1.169 0.075 -+--+ - 380585. 0.082 -0.616 1.000 1.174 0.082 -+--+ - 198173. 0.077 -0.631 1.000 1.184 0.077 -+--+ - 251573. 0.083 -0.622 1.000 1.169 0.083 -+--+ - 990865. 0.082 -0.610 1.000 1.176 0.082 -+--+ - 437793. 0.079 -0.629 1.000 1.179 0.079 -+--+ - 1702953. 0.075 -0.648 1.000 1.177 0.075 -+--+ - 2089129. 0.076 -0.659 1.000 1.175 0.076 -+--+ - 1314753. 0.085 -0.622 1.000 1.170 0.085 -+--+ - 1359689. 0.079 -0.641 1.000 1.178 0.079 -+--+ - 939945. 0.078 -0.638 1.000 1.180 0.078 -+--+ - 1584861. 0.086 -0.623 1.000 1.169 0.086 -+--+ - 1872789. 0.085 -0.633 1.000 1.165 0.085 -+--+ - 1676117. 0.079 -0.635 1.000 1.173 0.079 -+--+ - 1632849. 0.078 -0.618 1.000 1.172 0.078 -+--+ - 2091693. 0.080 -0.652 1.000 1.178 0.080 -+--+ - 339573. 0.078 -0.650 1.000 1.176 0.078 -+--+ - 1068605. 0.077 -0.645 1.000 1.169 0.077 -+--+ - 1832345. 0.086 -0.647 1.000 1.173 0.086 -+--+ - 813869. 0.081 -0.618 1.000 1.176 0.081 -+--+ - 1331585. 0.076 -0.632 1.000 1.170 0.076 -+--+ - 2030973. 0.077 -0.671 1.000 1.177 0.077 -+--+ - 986665. 0.076 -0.630 1.000 1.168 0.076 -+--+ - 1698309. 0.080 -0.612 1.000 1.183 0.080 -+--+ - 2088137. 0.077 -0.631 1.000 1.178 0.077 -+--+ - 514685. 0.080 -0.667 1.000 1.182 0.080 -+--+ - 881605. 0.073 -0.658 1.000 1.176 0.073 -+--+ - 6993. 0.087 -0.632 1.000 1.171 0.087 -+--+ - 167825. 0.076 -0.647 1.000 1.175 0.076 -+--+ - 1972193. 0.078 -0.644 1.000 1.176 0.078 -+--+ - 6713. 0.075 -0.625 1.000 1.178 0.075 -+--+ - 1218569. 0.083 -0.638 1.000 1.170 0.083 -+--+ - 2046537. 0.073 -0.641 1.000 1.174 0.073 -+--+ - 14521. 0.077 -0.613 1.000 1.173 0.077 -+--+ - 398209. 0.079 -0.643 1.000 1.173 0.079 -+--+ - 463277. 0.081 -0.619 1.000 1.181 0.081 -+--+ - 2063493. 0.077 -0.659 1.000 1.179 0.077 -+--+ - 1777309. 0.083 -0.652 1.000 1.173 0.083 -+--+ - 636121. 0.076 -0.628 1.000 1.176 0.076 -+--+ - 1255677. 0.091 -0.625 1.000 1.169 0.091 -+--+ - 1131265. 0.080 -0.612 1.000 1.177 0.080 -+--+ - 1018649. 0.084 -0.613 1.000 1.172 0.084 -+--+ - 491881. 0.075 -0.636 1.000 1.176 0.075 -+--+ - 795965. 0.077 -0.655 1.000 1.179 0.077 -+--+ - 525173. 0.076 -0.636 1.000 1.166 0.076 -+--+ - 931797. 0.076 -0.642 1.000 1.175 0.076 -+--+ - 925357. 0.077 -0.664 1.000 1.177 0.077 -+--+ - 472257. 0.076 -0.644 1.000 1.174 0.076 -+--+ - 732037. 0.080 -0.652 1.000 1.175 0.080 -+--+ - 745625. 0.075 -0.641 1.000 1.176 0.075 -+--+ - 394497. 0.084 -0.619 1.000 1.183 0.084 -+--+ - 1055585. 0.084 -0.657 1.000 1.176 0.084 -+--+ - 1327089. 0.075 -0.656 1.000 1.176 0.075 -+--+ - 1246969. 0.081 -0.641 1.000 1.168 0.081 -+--+ - 238037. 0.081 -0.590 1.000 1.172 0.081 -+--+ - 252977. 0.075 -0.640 1.000 1.170 0.075 -+--+ - 1605897. 0.090 -0.622 1.000 1.169 0.090 -+--+ - 2041553. 0.083 -0.622 1.000 1.176 0.083 -+--+ - 485897. 0.078 -0.627 1.000 1.176 0.078 -+--+ - 1998901. 0.076 -0.658 1.000 1.173 0.076 -+--+ - 2023385. 0.080 -0.593 1.000 1.178 0.080 -+--+ - 301537. 0.086 -0.620 1.000 1.175 0.086 -+--+ - 1627069. 0.079 -0.656 1.000 1.174 0.079 -+--+ - CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 121 0.080 - 0.100 94 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 1 0.160 - 0.180 1 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 3 0.300 - 0.320 2 0.320 - 0.340 1 0.340 - 0.360 4 0.360 - 0.380 2 0.380 - 0.400 8 0.400 - 0.420 2 0.420 - 0.440 5 0.440 - 0.460 5 0.460 - 0.480 2 0.480 - 0.500 1 0.500 - 0.520 2 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 546157. with CFOM = 0.0717 3.9 seconds CPU time Tangent expanded to 799 out of 799 E greater than 1.200 Highest memory used = 3352 / 8746 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 2007src0258 in P4(3) Maximum = 281.23, minimum = -56.24 highest memory used = 8936 / 13859 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.1581 0.1365 0.0834 1.0000 281.2 S2 0.3932 0.0850 0.0742 1.0000 276.7 S3 0.0815 0.7447 0.0876 1.0000 272.2 S4 0.8420 0.8040 0.1697 1.0000 253.8 S5 0.0100 0.7555 0.2034 1.0000 252.3 Peak list optimization RE = 0.157 for 26 surviving atoms and 799 E-values Highest memory used = 1751 / 7191 0.1 seconds CPU time E-Fourier for 2007src0258 in P4(3) Maximum = 293.90, minimum = -54.88 highest memory used = 8976 / 13859 0.0 seconds CPU time Peak list optimization RE = 0.137 for 30 surviving atoms and 799 E-values Highest memory used = 1791 / 7191 0.1 seconds CPU time E-Fourier for 2007src0258 in P4(3) Maximum = 292.26, minimum = -41.62 highest memory used = 8976 / 13859 0.0 seconds CPU time Molecule 1 scale 0.555 inches = 1.410 cm per Angstrom S3 S4 28 29 7 9 36 4 42 13 31 41 3 25 30 S2 2 32 37 S3 35 24 20 11 18 14 38 S4 40 S1 30 33 8 21 28 1 *5 10 34 1639 24 S4 26 19 6 40 32 12 2343 17 15 27 22 38 S3 28 29 37 32 40 S4 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.1581 0.1365 0.0834 1.000 4.12 0 S2 2.773 0 S5 2.804 60.0 0 1 1.538 120.9 120.0 0 2 1.551 28.0 88.0 108.8 0 6 2.636 150.0 118.1 30.5 138.0 0 8 2.702 152.0 123.0 83.1 136.3 57.1 0 10 3.083 165.9 133.9 53.8 138.0 30.0 29.4 0 11 1.704 126.1 126.1 101.3 111.2 80.8 26.6 50.8 0 16 1.837 84.2 24.2 107.5 112.1 96.5 103.1 109.7 115.2 0 18 3.177 28.8 31.3 127.1 56.8 142.3 145.3 165.2 131.6 55.5 0 30 2.946 57.9 108.6 70.7 38.1 100.1 128.4 109.7 117.4 126.6 82.5 0 37 2.655 57.5 43.6 163.3 76.9 144.8 103.8 132.0 90.7 56.5 42.4 114.0 0 39 1.177 133.5 90.0 42.7 142.6 28.3 73.5 53.8 100.0 69.6 115.2 108.9 S2 0. 0.3932 0.0850 0.0742 1.000 3.32 0 S1 2.773 0 S5 2.790 60.6 0 2 1.581 27.4 88.0 0 3 1.684 125.7 122.2 112.8 0 4 1.669 119.5 125.3 105.1 101.4 0 7 3.000 171.2 127.8 144.1 54.3 54.7 0 9 2.619 147.4 116.9 136.7 84.5 31.7 30.3 0 13 2.561 156.1 114.9 145.7 33.7 82.9 28.2 56.4 0 16 3.166 35.3 25.3 62.7 128.5 130.0 153.2 136.5 136.0 0 18 1.529 90.4 30.0 117.8 108.2 110.2 97.8 90.8 88.8 55.3 0 29 3.250 145.1 137.6 123.4 74.7 27.9 27.7 20.7 55.5 154.3 111.0 0 30 2.771 64.2 114.2 44.2 68.7 111.3 110.5 128.8 101.6 92.6 138.1 108.2 0 31 2.137 160.6 100.1 171.8 63.8 69.3 27.7 37.7 30.1 125.5 70.2 49.1 0 33 1.984 87.6 64.6 100.2 59.0 152.8 98.6 122.0 70.6 71.0 64.7 126.1 0 36 1.904 157.3 134.8 133.4 64.9 40.0 15.1 21.9 43.0 157.7 105.6 12.6 0 37 2.612 59.0 44.0 77.9 164.1 86.4 123.9 95.6 136.4 44.4 55.9 110.1 0 42 1.139 114.0 162.3 87.9 75.2 40.1 57.2 57.3 77.0 146.9 147.8 37.6 S3 0. 0.2553 0.0815 -0.1624 1.000 2.63 0 S5 2.114 0 12 2.714 103.7 0 15 1.808 97.4 27.6 0 22 2.806 93.1 53.6 26.2 0 33 3.035 58.5 48.4 40.0 48.2 0 34 2.883 90.1 41.4 67.0 92.7 62.7 0 43 2.115 102.4 23.8 51.1 77.2 59.7 19.4 3 S4 3.305 156.7 95.5 93.6 87.9 133.1 113.1 100.5 7 28 2.787 152.3 53.6 69.6 85.1 102.0 62.4 50.2 51.0 9 29 3.253 136.6 75.6 98.4 117.4 119.6 60.3 59.9 60.9 32.5 11 32 2.629 124.3 131.5 134.3 123.1 170.8 124.3 124.4 40.7 78.4 65.4 13 37 2.754 111.8 107.5 85.6 63.2 107.4 147.2 127.9 48.7 92.1 109.5 63.4 15 40 2.747 148.4 107.8 111.7 107.5 151.7 112.0 105.4 19.7 56.0 52.7 24.2 S4 0. 0.1960 -0.1580 -0.0803 1.000 1.79 0 S5 2.089 0 5 1.834 99.0 0 14 2.693 93.8 24.1 0 17 2.751 101.5 27.3 51.4 0 32 2.159 84.8 175.1 153.2 154.9 0 40 1.170 104.6 156.4 150.2 142.1 20.1 2 S3 3.305 100.9 123.3 101.9 146.0 52.6 52.1 8 28 2.663 150.6 85.3 78.3 95.6 89.8 74.2 54.4 14 38 2.911 87.6 164.0 170.8 137.1 17.9 22.3 69.0 96.1 S5 0. 0.2445 0.0100 -0.0466 1.000 2.74 0 S1 2.804 0 S2 2.790 59.4 0 S3 2.114 122.3 120.8 0 S4 2.089 126.6 130.2 97.3 0 2 3.158 29.4 30.0 127.0 135.6 0 16 1.357 33.7 93.0 104.4 108.1 63.0 0 18 1.653 86.9 27.6 109.9 113.6 57.5 120.5 0 33 2.639 75.6 42.7 78.5 153.1 55.7 98.6 46.4 0 37 2.032 64.3 63.3 173.1 76.3 59.5 80.2 71.1 106.0 0 39 3.041 22.8 78.2 102.7 126.2 49.3 18.3 105.5 80.4 83.3 1 102. 0.1140 0.2615 0.0713 1.000 4.83 0 S1 1.538 0 6 1.525 118.7 0 39 1.045 49.9 80.0 2 99. 0.2839 0.1412 0.1164 1.000 4.02 0 S1 1.551 0 S2 1.581 124.6 0 S5 3.158 62.6 62.0 0 30 1.974 112.8 101.8 129.5 0 42 1.915 157.4 36.5 97.1 87.3 3 95. 0.5006 0.1816 0.0575 1.000 3.56 0 S2 1.684 0 13 1.490 107.4 0 33 1.826 68.7 106.7 0 36 1.934 63.1 59.7 119.8 0 41 1.913 139.9 37.5 99.1 95.6 0 42 1.776 38.3 102.7 106.5 43.2 138.4 4 91. 0.4536 -0.0003 0.1432 1.000 3.02 0 S2 1.669 0 9 1.484 112.2 0 29 1.940 128.3 39.1 0 36 1.243 80.2 47.0 48.5 0 42 1.084 42.6 118.8 104.5 72.0 5 86. 0.3360 -0.2086 -0.1196 1.000 1.08 0 S4 1.834 0 14 1.265 119.6 0 17 1.402 115.8 124.5 6 78. -0.0158 0.2812 0.0581 1.000 5.15 0 S1 2.636 0 1 1.525 30.8 0 10 1.543 91.2 109.3 0 39 1.693 19.2 37.4 105.0 7 74. 0.6487 0.0381 0.0910 1.000 2.62 0 S2 3.000 0 9 1.515 60.8 0 13 1.422 58.4 113.1 0 29 1.517 85.3 47.6 141.5 0 31 1.490 41.9 64.5 52.4 109.6 0 36 1.264 23.1 46.0 81.0 62.2 58.3 8 71. -0.0568 0.1032 0.1443 1.000 4.62 0 S1 2.702 0 10 1.512 89.4 0 11 1.404 32.9 110.9 0 38 1.015 129.3 133.6 97.8 9 68. 0.5626 -0.0555 0.1145 1.000 2.39 0 S2 2.619 0 4 1.484 36.2 0 7 1.515 88.9 109.4 0 29 1.223 110.1 91.0 66.3 0 31 1.603 54.6 90.7 57.0 120.2 0 36 1.109 39.8 55.0 55.0 76.9 56.6 10 66. -0.0843 0.2298 0.1289 1.000 5.29 0 S1 3.083 0 6 1.543 58.7 0 8 1.512 61.2 113.2 11 66. 0.0633 0.0864 0.1535 1.000 4.32 0 S1 1.704 0 8 1.404 120.5 0 38 1.841 151.5 33.1 12 65. 0.4568 0.2042 -0.1597 1.000 2.90 0 S3 2.714 0 15 1.391 37.0 0 24 1.483 151.5 114.9 0 34 1.984 73.9 107.2 127.1 0 43 1.154 47.6 84.1 156.6 29.5 13 64. 0.6049 0.1147 0.0316 1.000 2.88 0 S2 2.561 0 3 1.490 38.9 0 7 1.422 93.3 113.6 0 31 1.286 56.4 95.3 66.5 0 36 1.747 48.0 72.9 45.6 50.4 0 41 1.164 126.1 91.4 134.3 152.0 156.0 14 64. 0.4145 -0.2416 -0.0719 1.000 0.93 0 S4 2.693 0 5 1.265 36.3 0 20 1.428 153.3 117.1 0 25 2.000 152.8 137.6 40.5 15 64. 0.3406 0.2082 -0.1370 1.000 3.24 0 S3 1.808 0 12 1.391 115.5 0 22 1.427 119.9 124.2 0 33 2.018 104.9 86.3 86.3 0 43 1.714 73.8 42.0 166.2 91.7 16 60. 0.1505 0.0627 -0.0135 1.000 3.34 0 S1 1.837 0 S2 3.166 60.6 0 S5 1.357 122.1 61.6 0 39 1.804 37.7 91.4 148.0 17 59. 0.3494 -0.2016 -0.2025 1.000 0.76 0 S4 2.751 0 5 1.402 36.9 0 19 1.415 151.7 115.5 18 57. 0.3729 0.0164 -0.0026 1.000 2.69 0 S1 3.177 0 S2 1.529 60.8 0 S5 1.653 61.8 122.5 0 33 1.917 77.6 69.2 95.0 19 55. 0.4507 -0.2548 -0.2334 1.000 0.14 0 17 1.415 0 21 1.369 120.0 20 54. 0.5197 -0.2848 -0.1060 1.000 0.35 0 14 1.428 0 21 1.321 122.9 0 25 1.303 94.1 118.6 21 53. 0.5401 -0.2842 -0.1834 1.000 0.00 0 19 1.369 0 20 1.321 118.2 22 52. 0.2849 0.3087 -0.1049 1.000 4.03 0 S3 2.806 0 15 1.427 34.0 0 23 1.306 154.2 120.4 23 50. 0.3463 0.3980 -0.0818 1.000 4.48 0 22 1.306 0 26 1.523 118.7 0 27 1.472 126.8 109.2 24 48. 0.5287 0.3028 -0.1310 1.000 3.40 0 12 1.483 0 26 1.379 119.6 10 30 2.015 137.8 102.5 25 44. 0.5865 -0.2229 -0.0597 1.000 0.73 0 14 2.000 0 20 1.303 45.4 26 41. 0.4752 0.4016 -0.1024 1.000 4.15 0 23 1.523 0 24 1.379 119.4 27 38. 0.3041 0.5174 -0.0691 1.000 5.26 0 23 1.472 28 34. 0.6195 -0.1585 0.2055 1.000 2.08 0 29 1.750 29 32. 0.6168 -0.0151 0.1708 1.000 2.72 0 S2 3.250 0 4 1.940 23.8 0 7 1.517 66.9 89.3 0 9 1.223 49.2 49.9 66.1 0 28 1.750 120.9 100.3 132.1 84.7 0 36 1.453 16.6 39.8 50.3 48.0 129.9 30 31. 0.3383 0.3016 0.1360 1.000 4.85 0 S1 2.946 0 S2 2.771 57.9 0 2 1.974 29.0 33.9 6 24 2.015 116.0 149.7 144.8 31 30. 0.5541 0.0151 0.0323 1.000 2.45 0 S2 2.137 0 7 1.490 110.4 0 9 1.603 87.7 58.5 0 13 1.286 93.5 61.1 115.6 0 35 1.901 113.7 120.1 155.0 77.6 0 36 1.356 61.3 52.5 43.0 82.7 159.4 32 30. 0.0294 -0.1131 -0.0298 1.000 2.58 0 S4 2.159 0 40 1.133 20.7 14 38 1.085 124.3 116.1 33 30. 0.3978 0.1779 -0.0253 1.000 3.41 0 S2 1.984 0 S3 3.035 115.3 0 S5 2.639 72.7 43.1 0 3 1.826 52.3 159.3 123.6 0 15 2.018 150.1 35.1 77.5 156.2 0 18 1.917 46.1 73.5 38.6 88.2 107.7 34 29. 0.5022 0.0379 -0.1644 1.000 1.89 0 S3 2.883 0 12 1.984 64.7 0 35 1.705 120.5 95.3 0 43 1.132 38.3 30.1 119.3 35 29. 0.5805 0.0399 -0.0782 1.000 2.09 0 31 1.901 0 34 1.705 137.9 36 29. 0.5428 0.0388 0.1111 1.000 2.92 0 S2 1.904 0 3 1.934 52.1 0 4 1.243 59.8 107.6 0 7 1.264 141.7 97.1 155.3 0 9 1.109 118.3 154.9 78.1 79.0 0 13 1.747 88.9 47.4 148.1 53.5 116.3 0 29 1.453 150.8 146.0 91.7 67.5 55.1 120.0 0 31 1.356 80.0 75.0 115.4 69.2 80.4 46.9 122.0 0 42 1.373 36.3 62.3 48.7 153.8 126.6 109.5 120.1 116.0 37 29. 0.2363 -0.0776 0.0584 1.000 2.70 0 S1 2.655 0 S2 2.612 63.5 0 S5 2.032 72.1 72.6 38 29. -0.0839 0.0449 0.1858 1.000 4.52 0 8 1.015 0 11 1.841 49.1 12 32 1.085 168.6 130.3 16 40 1.882 136.9 132.9 32.7 39 29. 0.0929 0.1852 0.0408 1.000 4.34 0 S1 1.177 0 S5 3.041 67.2 0 1 1.045 87.4 131.3 0 6 1.693 132.5 159.7 62.5 0 16 1.804 72.6 13.7 145.0 150.1 40 28. 0.0975 -0.1646 -0.0634 1.000 2.03 0 S4 1.170 0 32 1.133 139.2 14 38 1.882 144.0 31.2 41 28. 0.6422 0.1955 -0.0015 1.000 3.11 0 3 1.913 0 13 1.164 51.2 42 28. 0.4410 0.0920 0.1335 1.000 3.50 0 S2 1.139 0 2 1.915 55.6 0 3 1.776 66.5 94.9 0 4 1.084 97.3 116.0 128.7 0 36 1.373 98.1 153.6 74.6 59.4 43 27. 0.4361 0.1089 -0.1759 1.000 2.36 0 S3 2.115 0 12 1.154 108.6 0 15 1.714 55.1 53.8 0 34 1.132 122.3 120.4 147.8 Atom Code x y z Height Symmetry transformation S3 1 0.7447 -0.0815 0.3376 2.77 1.0000-X 0.0000-Y 0.5000+Z S3 2 0.0815 -0.2553 0.0876 2.18 0.0000+Y 0.0000-X 0.2500+Z S4 3 0.1580 0.1960 -0.3303 2.77 0.0000-Y 0.0000+X -0.2500+Z S4 4 0.8420 -0.1960 0.1697 1.28 1.0000+Y 0.0000-X 0.2500+Z S4 5 -0.1580 -0.1960 0.1697 3.31 0.0000+Y 0.0000-X 0.2500+Z 24 6 0.3028 0.4713 0.1190 5.77 0.0000+Y 1.0000-X 0.2500+Z 28 7 0.3805 0.1585 -0.2945 2.26 1.0000-X 0.0000-Y -0.5000+Z 28 8 0.1585 -0.3805 -0.0445 0.81 0.0000-Y -1.0000+X -0.2500+Z 29 9 0.3832 0.0151 -0.3292 1.34 1.0000-X 0.0000-Y -0.5000+Z 30 10 0.6984 0.3383 -0.1140 3.31 1.0000-Y 0.0000+X -0.2500+Z 32 11 0.1131 0.0294 -0.2798 2.17 0.0000-Y 0.0000+X -0.2500+Z 32 12 -0.1131 -0.0294 0.2202 4.32 0.0000+Y 0.0000-X 0.2500+Z 37 13 0.0776 0.2363 -0.1916 3.71 0.0000-Y 0.0000+X -0.2500+Z 38 14 -0.0449 -0.0839 -0.0642 2.75 0.0000-Y 0.0000+X -0.2500+Z 40 15 0.1646 0.0975 -0.3134 2.30 0.0000-Y 0.0000+X -0.2500+Z 40 16 -0.1646 -0.0975 0.1866 3.92 0.0000+Y 0.0000-X 0.2500+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0258 finished at 22:32:32 Total CPU time: 5.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++