++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WINDOWS VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + sucrose started at 15:28:24 on 16 Oct 2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL sucrose in P21 #4 REM reset to P21 #4 CELL 0.71073 7.783 8.7364 10.9002 90 102.984 90 ZERR 2 0.001 0.0012 0.0015 0 0.009 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 24 44 22 V = 722.21 At vol = 15.7 F(000) = 364.0 mu = 0.14 mm-1 Max single Patterson vector = 27.6 cell wt = 684.59 rho = 1.574 REM C:\Users\Richard\AppData\Roaming\Olex2Data\78dc9a30f39bbafe4282dfce00 REM 1f449b\samples\sucrose\sucrose.hkl FVAR 0.8487 TREF 100.0 HKLF 4 h k l F*F Sigma Why Rejected 0.00 1.00 0.00 2.79 0.64 Observed but should be systematically absent 6417 Reflections read, of which 12 rejected Maximum h, k, l and 2-Theta = 9. 10. 13. 51.94 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 9 1 0 48.55 3.72 28.29 0 2 0 1894.08 8.79 54.77 1 2 0 760.21 4.11 30.32 1 3 0 447.35 3.42 17.19 -3 1 1 1272.89 4.81 26.97 0 1 1 846.76 3.44 24.51 1 1 1 2203.65 5.23 304.92 -2 2 1 2658.33 8.69 51.54 0 2 1 1351.76 5.45 35.38 2 3 1 993.91 5.16 32.77 -3 0 2 904.03 5.92 31.84 4 0 2 346.16 4.00 28.95 -3 1 2 1626.36 5.69 40.26 1 1 2 4727.59 12.31 89.77 2 1 2 214.40 1.87 13.83 -3 0 3 1284.37 7.49 45.32 0 0 3 3332.08 12.20 61.52 -3 1 3 1514.76 6.77 43.34 -4 0 4 1494.12 12.01 82.76 -2 1 4 2381.01 7.42 45.61 -1 0 5 1277.29 7.03 46.33 5 3 5 203.31 2.90 16.09 4 4 5 213.83 3.10 16.74 1511 Unique reflections, of which 1391 observed R(int) = 0.0650 R(sigma) = 0.0419 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) 8. 15. 36. 52. 62. 77. 56. 64. 97. 133. 185. 273. 333. N(measured) 8. 15. 36. 52. 64. 79. 57. 69. 104. 136. 195. 303. 393. N(theory) 8. 15. 36. 52. 64. 79. 57. 69. 104. 136. 195. 304. 465. 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 = 3043 / 7555 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 433 360 288 229 177 137 100 71 50 38 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.669 0.990 0.658 0.727 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR sucrose in P21 #4 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 181 mtpr 40 mnqr 10 TREF np 100. nE 253 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -30 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 181 Reflections and 2267. unique TPR for phase annealing 231 Phases refined using 4004. unique TPR 231 Reflections and 4004. unique TPR for R(alpha) 0.0 seconds CPU time 1684 Unique negative quartets found, 1684 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2956 / 34911 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 0 4 2.435 0.51 4 0 6 2.010 0.14 2 0 6 1.881 0.63 2 0 4 1.430 0.22 -2 0 10 1.590 0.84 4 0 2 1.265 0.38 2 0 8 1.319 0.64 -4 0 8 1.217 0.29 Expected value of Sigma-1 = 0.535 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 1 2 2.477 random phase 3 0 1 2.299 0 or 180 at random 0 0 3 2.146 0 or 180 at random -3 1 5 2.223 random phase -2 2 1 2.041 random phase -2 1 4 2.121 random phase 1 1 1 1.634 random phase -1 4 1 1.993 random phase 0 1 2 1.614 random phase 4 0 6 2.010 180 sigma-1 = 0.144 0 3 1 1.532 random phase -1 3 1 1.400 random phase -3 3 1 1.387 random phase -2 0 10 1.590 0 sigma-1 = 0.837 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 395 Unique NQR employed in phase annealing 100 Parallel refinements, highest memory = 8203 / 59218 0.0 seconds CPU time STRUCTURE SOLUTION for sucrose in P21 #4 Phase annealing cycle: 1 Beta = 0.17354 Ralpha 0.157 0.135 0.145 0.132 0.123 0.178 0.151 0.143 0.147 0.144 0.142 0.161 0.163 0.220 0.132 0.167 0.154 0.134 0.137 0.180 Nqual -0.048 0.203 0.370 0.228 0.122-0.099-0.006 0.235 0.025-0.121 0.400 0.099-0.069-0.136 0.062-0.133-0.026 0.411 0.235 0.141 Mabs 0.914 1.006 1.134 0.977 1.137 0.847 1.036 1.139 1.132 0.932 1.079 0.942 0.863 0.771 1.143 0.871 0.885 1.102 1.030 0.874 Phase annealing cycle: 2 Beta = 0.19282 Ralpha 0.190 0.132 0.137 0.152 0.124 0.259 0.144 0.124 0.150 0.210 0.151 0.196 0.214 0.313 0.126 0.206 0.193 0.138 0.136 0.209 Nqual -0.395-0.171-0.004-0.301-0.263-0.393-0.410-0.241-0.179-0.357-0.189-0.381-0.419-0.430-0.272-0.412-0.270-0.025-0.108-0.276 Mabs 0.819 0.892 0.942 0.871 0.979 0.754 0.899 0.956 0.959 0.771 0.897 0.807 0.779 0.715 0.988 0.794 0.839 0.945 0.920 0.797 Phase annealing cycle: 3 Beta = 0.21425 Ralpha 0.174 0.136 0.139 0.134 0.143 0.229 0.128 0.126 0.140 0.209 0.124 0.160 0.194 0.206 0.119 0.177 0.186 0.117 0.112 0.217 Nqual -0.353-0.087-0.069-0.172-0.340-0.308-0.511-0.402-0.280-0.357-0.124-0.390-0.350-0.182-0.296-0.503-0.234-0.085-0.239-0.383 Mabs 0.846 0.938 0.942 0.908 0.946 0.768 0.914 0.978 0.935 0.793 0.918 0.853 0.795 0.838 1.028 0.835 0.841 0.974 0.944 0.794 Phase annealing cycle: 4 Beta = 0.23806 Ralpha 0.166 0.141 0.119 0.134 0.126 0.174 0.121 0.117 0.133 0.174 0.117 0.141 0.139 0.136 0.119 0.166 0.147 0.108 0.109 0.169 Nqual -0.427-0.123-0.244-0.256-0.272-0.402-0.506-0.441-0.358-0.381-0.061-0.432-0.282-0.234-0.315-0.454-0.185-0.161-0.284-0.248 Mabs 0.857 0.961 0.966 0.907 1.000 0.835 0.927 0.976 0.977 0.824 0.962 0.919 0.858 0.942 1.031 0.847 0.884 0.989 0.946 0.850 Phase annealing cycle: 5 Beta = 0.26451 Ralpha 0.140 0.132 0.114 0.122 0.119 0.148 0.114 0.120 0.114 0.164 0.121 0.124 0.144 0.140 0.126 0.166 0.153 0.115 0.122 0.155 Nqual -0.373-0.118-0.301-0.364-0.321-0.306-0.450-0.452-0.296-0.325-0.155-0.387-0.402-0.354-0.288-0.446-0.281-0.174-0.380-0.328 Mabs 0.882 0.940 0.991 0.895 1.017 0.872 0.947 0.983 0.999 0.831 0.972 0.931 0.862 0.925 1.012 0.849 0.860 1.000 0.931 0.874 Phase annealing cycle: 6 Beta = 0.29390 Ralpha 0.150 0.131 0.124 0.127 0.123 0.144 0.120 0.129 0.101 0.153 0.125 0.135 0.144 0.135 0.123 0.174 0.132 0.107 0.122 0.180 Nqual -0.355-0.157-0.300-0.380-0.309-0.293-0.361-0.362-0.321-0.379-0.217-0.337-0.365-0.490-0.309-0.431-0.187-0.262-0.363-0.406 Mabs 0.875 0.928 0.990 0.898 1.014 0.899 0.980 0.997 1.022 0.882 0.950 0.949 0.873 0.929 1.044 0.854 0.912 0.986 0.939 0.830 Phase annealing cycle: 7 Beta = 0.32655 Ralpha 0.125 0.121 0.129 0.120 0.120 0.127 0.126 0.118 0.103 0.166 0.124 0.138 0.153 0.116 0.116 0.160 0.133 0.115 0.113 0.164 Nqual -0.445-0.075-0.332-0.413-0.185-0.272-0.369-0.408-0.369-0.335-0.263-0.329-0.481-0.508-0.322-0.408-0.201-0.217-0.394-0.491 Mabs 0.946 0.944 0.978 0.930 1.017 0.925 0.968 0.994 1.027 0.890 0.958 0.958 0.879 0.940 1.038 0.891 0.887 0.992 0.957 0.863 Phase annealing cycle: 8 Beta = 0.36283 Ralpha 0.112 0.116 0.116 0.124 0.105 0.128 0.108 0.117 0.109 0.146 0.119 0.162 0.145 0.118 0.106 0.163 0.123 0.114 0.113 0.173 Nqual -0.310-0.032-0.451-0.384-0.109-0.210-0.341-0.438-0.379-0.322-0.204-0.419-0.405-0.553-0.306-0.362-0.202-0.232-0.337-0.483 Mabs 1.003 0.958 1.004 0.931 1.037 0.934 0.964 0.996 1.024 0.940 0.968 0.961 0.906 0.966 1.066 0.893 0.908 0.992 0.970 0.860 Phase annealing cycle: 9 Beta = 0.40315 Ralpha 0.101 0.117 0.123 0.134 0.112 0.130 0.112 0.109 0.103 0.139 0.130 0.152 0.130 0.116 0.116 0.154 0.129 0.121 0.110 0.147 Nqual -0.303-0.045-0.511-0.402-0.207-0.297-0.347-0.484-0.411-0.399-0.231-0.438-0.326-0.453-0.328-0.133-0.189-0.159-0.348-0.436 Mabs 1.004 0.949 0.962 0.910 1.042 0.922 0.970 1.022 1.038 0.932 0.959 0.944 0.925 0.976 1.041 0.925 0.905 0.995 0.965 0.886 Phase annealing cycle: 10 Beta = 0.44794 Ralpha 0.103 0.121 0.128 0.133 0.107 0.119 0.109 0.117 0.115 0.137 0.113 0.153 0.136 0.115 0.110 0.130 0.135 0.108 0.104 0.160 Nqual -0.394-0.035-0.535-0.400-0.302-0.235-0.256-0.474-0.473-0.385-0.233-0.380-0.248-0.469-0.396 0.055-0.251-0.262-0.346-0.468 Mabs 1.003 0.966 0.960 0.914 1.041 0.950 0.977 1.008 1.024 0.929 0.969 0.965 0.954 0.968 1.033 0.995 0.930 0.972 0.973 0.879 Phase refinement cycle: 1 Ralpha 0.150 0.162 0.178 0.169 0.133 0.169 0.149 0.140 0.130 0.186 0.164 0.185 0.173 0.151 0.140 0.145 0.189 0.151 0.142 0.222 Nqual -0.243 0.120-0.416-0.196-0.200-0.107-0.115-0.252-0.319-0.225 0.071-0.105-0.167-0.243-0.061 0.068-0.045-0.083-0.169-0.309 Mabs 0.891 0.860 0.844 0.817 0.912 0.846 0.872 0.926 0.918 0.834 0.848 0.852 0.846 0.869 0.934 0.897 0.830 0.871 0.873 0.767 Phase refinement cycle: 2 Ralpha 0.121 0.138 0.140 0.117 0.123 0.122 0.112 0.128 0.118 0.138 0.123 0.131 0.132 0.125 0.133 0.130 0.149 0.127 0.119 0.128 Nqual -0.341 0.159-0.501-0.154-0.353-0.162-0.366-0.330-0.338-0.363 0.054-0.127-0.198-0.398-0.181-0.084-0.118-0.032-0.156-0.470 Mabs 1.081 1.042 1.031 1.031 1.078 1.050 1.026 1.110 1.123 0.999 1.030 1.039 1.019 1.019 1.101 1.071 1.026 1.056 1.049 0.963 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1631733. 0.136 -0.284 -0.207 1.058 0.353 -++-- -++ 1867209. 0.139 -0.078 0.194 0.997 0.591 ---++ +-- 947437. 0.157 -0.534 -0.256 0.969 0.203 ++--- --- 542881. 0.140 -0.147 0.031 0.998 0.504 --++- --- 617253. 0.123 -0.464 0.246 1.031 0.204 -++-+ -++ 989113. 0.119 -0.252 0.349 1.014 0.367 ---++ ++- 751261. 0.103 -0.397 0.360 1.011 0.228 +-+++ +-- 1659153. 0.129 -0.412 1.000 1.063 0.243 +-+-+ -+- 2004309. 0.118 -0.372 0.652 1.080 0.261 +-+++ -+- 1632937. 0.132 -0.461 0.741 0.967 0.215 --+-+ -++ 1873229. 0.124 -0.034 0.505 1.005 0.636 +++-+ -+- 977537. 0.136 -0.238 0.405 1.025 0.397 +-+++ -++ 693381. 0.122 -0.197 -0.093 1.011 0.428 +-++- +-- 1369753. 0.130 -0.427 0.433 0.987 0.234 ----+ --+ 557309. 0.127 -0.227 0.652 1.057 0.400 +-+++ -+- 689393. 0.124 -0.202 0.680 1.034 0.424 ----+ --- 1349813. 0.161 -0.322 -0.347 0.962 0.344 ++--- -++ 457609. 0.133 -0.151 0.680 1.022 0.492 ----+ --- 190893. 0.123 -0.208 0.680 1.009 0.417 ----+ --- 954465. 0.138 -0.521 -0.246 0.941 0.191 +--+- +-- 1979625. 0.128 -0.283 -0.146 0.998 0.346 -+-++ ++- 1445565. 0.121 -0.400 0.708 1.017 0.243 +-+-+ +-- 666001. 0.128 -0.040 0.194 1.013 0.632 ---++ +-- 1702765. 0.124 -0.406 0.031 1.010 0.242 --++- --- 289113. 0.150 -0.340 0.062 1.015 0.318 +-++- ++- 315437. 0.130 -0.303 0.543 1.049 0.330 ----+ +-- 2086341. 0.115 -0.190 -0.505 0.962 0.428 ---+- +-+ 1033273. 0.106 -0.643 0.497 1.032 0.118 +-+++ --- 936369. 0.154 -0.205 0.368 0.958 0.451 +++-+ ++- 1461197. 0.057 -0.820 0.845 1.104 0.057 +-+-+ --- 1969961. 0.123 -0.380 0.103 1.011 0.260 +---- +-- 197401. 0.148 -0.346 -0.033 0.979 0.311 +++-+ +-+ 740721. 0.064 -0.832 0.845 1.099 0.064 +-+-+ --- 1680889. 0.115 -0.127 0.349 1.038 0.502 ---++ ++- 1594469. 0.132 -0.449 0.199 1.023 0.223 +-++- -+- 1232853. 0.122 -0.447 0.741 0.989 0.214 --+-+ -++ 514881. 0.130 -0.295 -0.004 0.941 0.337 --+-- +-+ 1727789. 0.141 -0.414 0.832 0.981 0.254 --+-+ --- 211701. 0.124 -0.180 0.680 1.025 0.448 ----+ --- 962745. 0.120 -0.446 0.698 1.019 0.212 ----+ ++- 1296801. 0.055 -0.819 0.845 1.101 0.055 +-+-+ --- 128685. 0.058 -0.845 0.845 1.108 0.058 +-+-+ --- 1635725. 0.138 -0.382 0.048 1.027 0.273 -+--+ +-- 192549. 0.055 -0.840 0.845 1.105 0.055 +-+-+ --- 65429. 0.156 -0.281 0.680 0.984 0.377 ----+ --- 805461. 0.110 -0.378 0.360 1.008 0.249 +-+++ +-- 1154673. 0.128 -0.217 0.652 1.077 0.412 +-+++ -+- 1579061. 0.116 -0.296 0.349 1.010 0.323 ---++ ++- 1603849. 0.058 -0.829 0.845 1.088 0.058 +-+-+ --- 1513513. 0.126 -0.301 0.652 1.060 0.328 +-+++ -+- 25737. 0.153 -0.488 -0.256 0.980 0.222 ++--- --- 2064121. 0.128 -0.335 0.652 1.064 0.300 +-+++ -+- 95525. 0.059 -0.814 0.845 1.093 0.059 +-+-+ --- 340229. 0.054 -0.854 0.845 1.096 0.054 +-+-+ --- 477625. 0.151 -0.214 -0.033 0.989 0.438 +++-+ +-+ 1924741. 0.123 -0.358 0.652 1.089 0.277 +-+++ -+- 563857. 0.093 -0.689 0.845 1.037 0.097 +-+-+ --- 1494029. 0.053 -0.812 0.845 1.090 0.053* +-+-+ --- 1989605. 0.060 -0.835 0.845 1.087 0.060 +-+-+ --- 804213. 0.146 -0.406 0.741 0.977 0.264 --+-+ -++ 1230957. 0.056 -0.849 0.845 1.092 0.056 +-+-+ --- 1701145. 0.126 -0.304 0.754 1.026 0.325 +-+-+ -++ 1988601. 0.133 -0.365 0.652 1.085 0.282 +-+++ -+- 1178689. 0.105 -0.213 0.680 1.020 0.394 ----+ --- 1236581. 0.137 -0.532 -0.269 1.002 0.185 -+--- --- 1236689. 0.116 -0.162 0.680 1.042 0.462 ----+ --- 982869. 0.116 -0.359 0.652 1.086 0.269 +-+++ -+- 397921. 0.104 -0.398 0.652 1.081 0.227 +-+++ -+- 186293. 0.107 -0.380 0.505 1.019 0.244 +++-+ -+- 1786065. 0.123 -0.320 0.505 1.026 0.309 +++-+ -+- 103521. 0.153 -0.339 0.433 0.947 0.322 ----+ --+ 272937. 0.141 -0.297 0.586 0.994 0.346 --+-+ --+ 1089765. 0.149 -0.478 -0.207 1.023 0.223 -++-- -++ 1837929. 0.107 -0.642 0.360 0.990 0.119 +-+++ +-- 716313. 0.131 -0.548 -0.360 0.995 0.172 -+--- -++ 1630905. 0.125 -0.243 0.486 1.013 0.381 ---++ -+- 1857497. 0.153 -0.322 0.741 0.993 0.336 --+-+ -++ 1987553. 0.057 -0.815 0.845 1.104 0.057 +-+-+ --- 490873. 0.135 -0.371 0.652 1.070 0.278 +-+++ -+- 1983365. 0.126 -0.347 0.349 0.996 0.288 ---++ ++- 1875109. 0.167 -0.463 -0.256 0.968 0.249 ++--- --- 517605. 0.122 -0.368 0.652 1.093 0.268 +-+++ -+- 611433. 0.146 -0.562 0.227 0.975 0.182 ----- --- 1254521. 0.126 -0.249 0.652 1.072 0.377 +-+++ -+- 1770533. 0.141 -0.129 0.349 1.014 0.526 ---++ ++- 1384021. 0.114 -0.313 0.680 1.025 0.305 ----+ --- 884517. 0.109 -0.430 0.652 1.070 0.212 +-+++ -+- 536669. 0.153 -0.405 0.741 0.962 0.272 --+-+ -++ 1369881. 0.074 -0.787 0.845 1.066 0.074 +-+-+ --- 1216813. 0.107 -0.321 0.505 1.033 0.291 +++-+ -+- 1680689. 0.140 -0.217 0.048 1.036 0.424 -+--+ +-- 1623157. 0.134 -0.550 0.741 0.958 0.174 --+-+ -++ 74185. 0.139 -0.458 0.741 0.986 0.224 --+-+ -++ 1824329. 0.139 -0.370 0.349 0.995 0.283 ---++ ++- 1585961. 0.149 -0.278 0.104 0.984 0.371 +++-+ --+ 510193. 0.124 -0.445 0.297 1.022 0.217 ----+ +-+ 1900289. 0.117 -0.419 1.000 1.076 0.226 +-+-+ -+- 1568033. 0.133 -0.439 0.651 1.027 0.230 +-+++ -+- 1532029. 0.125 -0.365 0.297 1.017 0.273 ----+ +-+ 1365625. 0.127 -0.327 0.604 0.976 0.306 --+-+ +++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 11 0.060 - 0.080 2 0.080 - 0.100 1 0.100 - 0.120 2 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 2 0.180 - 0.200 3 0.200 - 0.220 7 0.220 - 0.240 9 0.240 - 0.260 7 0.260 - 0.280 10 0.280 - 0.300 5 0.300 - 0.320 5 0.320 - 0.340 7 0.340 - 0.360 4 0.360 - 0.380 4 0.380 - 0.400 3 0.400 - 0.420 3 0.420 - 0.440 5 0.440 - 0.460 2 0.460 - 0.480 1 0.480 - 0.500 1 0.500 - 0.520 2 0.520 - 0.540 1 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 1 0.600 - 9.999 2 100. Phase sets refined - best is code 1494029. with CFOM = 0.0526 0.3 seconds CPU time Tangent expanded to 433 out of 433 E greater than 1.200 Highest memory used = 1849 / 2434 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 19 GRID -3.125 -2 -2 3.125 2 2 E-Fourier for sucrose in P21 #4 Maximum = 273.17, minimum = -82.01 highest memory used = 8793 / 8503 0.0 seconds CPU time Peak list optimization RE = 0.182 for 23 surviving atoms and 433 E-values Highest memory used = 1608 / 3897 0.0 seconds CPU time E-Fourier for sucrose in P21 #4 Maximum = 264.57, minimum = -86.71 highest memory used = 8793 / 8503 0.0 seconds CPU time Peak list optimization RE = 0.162 for 23 surviving atoms and 433 E-values Highest memory used = 1608 / 3897 0.0 seconds CPU time E-Fourier for sucrose in P21 #4 Maximum = 269.30, minimum = -68.64 highest memory used = 8793 / 8503 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 9 21 19 17 23 25 7 4 22 16 28 18 5 3 20 2 1 29 12 14 15 27 26 11 8 13 6 10 30 Atom Peak x y z SOF Height Distances and Angles 1 269. 0.2476 0.1723 0.7321 1.000 3.36 0 12 1.409 2 257. -0.1320 0.2094 0.8807 1.000 2.77 0 14 1.516 0 20 1.432 112.3 0 27 2.037 63.8 63.4 3 256. -0.1091 0.2585 0.6767 1.000 1.99 0 16 1.472 0 20 1.362 115.0 4 253. -0.2937 0.2855 0.4272 1.000 0.00 0 17 1.370 5 251. 0.1229 0.3736 0.5356 1.000 2.75 0 22 1.302 6 251. -0.1481 -0.2036 0.8449 1.000 0.50 0 13 1.332 0 30 1.235 133.4 7 250. -0.1841 0.5065 0.7142 1.000 3.09 0 16 1.351 0 21 1.417 108.3 8 236. -0.2142 0.0550 1.0781 1.000 2.75 0 15 1.393 9 235. -0.5857 0.5048 0.4807 1.000 0.15 0 19 1.414 10 228. 0.1943 -0.1401 0.8064 1.000 2.02 0 11 1.405 11 200. 0.0625 -0.0272 0.7831 1.000 1.90 0 10 1.405 0 12 1.519 115.5 0 13 1.595 102.3 110.8 0 26 2.008 91.7 35.3 92.9 0 27 1.045 121.0 54.0 56.9 44.0 12 195. 0.1270 0.1366 0.8068 1.000 3.09 0 1 1.409 0 11 1.519 110.4 0 20 1.469 115.0 112.6 0 26 1.165 106.7 95.9 114.5 0 27 1.238 152.0 43.0 88.4 74.2 0 29 1.818 110.1 129.2 75.3 43.2 89.9 13 190. -0.0582 -0.0746 0.8774 1.000 1.68 0 6 1.332 0 11 1.595 113.5 0 14 1.548 103.0 105.4 0 27 1.348 153.1 40.5 83.2 14 188. -0.2051 0.0483 0.8596 1.000 1.57 0 2 1.516 0 13 1.548 112.5 0 15 1.455 102.7 111.4 0 27 1.929 71.4 43.9 136.9 15 187. -0.3089 0.0342 0.9547 1.000 1.59 0 8 1.393 0 14 1.455 114.8 16 186. -0.1341 0.4160 0.6279 1.000 2.39 0 3 1.472 0 7 1.351 109.3 0 17 1.605 106.8 108.9 0 22 1.592 107.5 112.2 112.0 17 183. -0.2905 0.4103 0.5037 1.000 1.04 0 4 1.370 0 16 1.605 116.4 0 19 1.511 120.9 97.1 18 180. -0.4616 0.3743 0.8258 1.000 1.90 0 23 1.285 19 175. -0.4403 0.4416 0.5675 1.000 0.91 0 9 1.414 0 17 1.511 110.3 0 21 1.439 114.2 104.6 20 174. -0.0181 0.2465 0.7985 1.000 2.98 0 2 1.432 0 3 1.362 111.6 0 12 1.469 112.9 109.6 0 27 1.895 74.0 115.2 40.8 0 29 2.027 86.5 161.9 60.2 68.1 21 172. -0.3655 0.5412 0.6709 1.000 2.27 0 7 1.417 0 19 1.439 109.2 0 23 1.679 103.9 114.1 22 160. 0.0473 0.4701 0.5977 1.000 3.24 0 5 1.302 0 16 1.592 116.2 0 25 1.156 132.6 109.8 0 28 1.951 108.4 117.9 34.7 23 146. -0.4493 0.5165 0.7987 1.000 2.50 0 18 1.285 0 21 1.679 112.2 25 62. 0.0973 0.5789 0.6550 1.000 4.29 0 22 1.156 0 28 1.197 112.0 26 56. 0.2098 0.1154 0.9086 1.000 3.89 0 11 2.008 0 12 1.165 48.8 0 27 1.450 30.0 55.2 0 29 1.256 134.0 97.3 108.4 27 55. 0.0413 0.0441 0.8552 1.000 2.55 0 2 2.037 0 11 1.045 138.3 0 12 1.238 91.9 83.0 0 13 1.348 95.5 82.5 164.6 0 14 1.929 44.8 110.8 129.2 52.8 0 20 1.895 42.5 112.3 50.8 131.9 79.6 0 26 1.450 102.0 106.0 50.6 139.7 142.8 82.1 28 54. 0.2269 0.5544 0.7354 1.000 5.15 0 22 1.951 0 25 1.197 33.3 29 53. 0.1816 0.2425 0.9541 1.000 4.64 0 12 1.818 0 20 2.027 44.5 0 26 1.256 39.5 81.6 30 53. -0.1267 -0.3369 0.8828 1.000 0.15 0 6 1.235 Molecule 2 Atom Peak x y z SOF Height Distances and Angles 24 74. 0.4369 0.3406 -0.0062 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + sucrose finished at 15:28:25 Total CPU time: 0.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++