+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s94 started at 15:11:34 on 17 Mar 2003 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s94 in I-4 CELL 0.71073 18.4972 18.4972 24.8007 90.000 90.000 90.000 ZERR 2.00 0.0009 0.0009 0.0019 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM Y, -X, -Z SYMM -Y, X, -Z SFAC C H N O CL MN UNIT 228 180 108 104 20 18 V = 8485.47 At vol = 17.8 F(000) = 3926.0 mu = 0.90 mm-1 Max single Patterson vector = 16.7 cell wt = 7794.72 rho = 1.525 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 INIT 21 16 0.80 0.20 0.20 PHAN 10 0.90 0.30 472 40 10 TREF 256 738 0.80 3 -0.53 HKLF 4 38646 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 23. 23. 32. 54.79 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 2 2 0 20.76 0.53 5.61 -1 3 0 62.46 0.75 20.24 1 3 0 48.75 0.76 25.66 0 3 1 50.73 0.51 10.39 -14 15 1 13.13 2.46 21.43 -1 3 2 404.71 6.72 54.37 1 3 2 167.74 3.23 18.12 -1 2 3 117.90 0.73 74.13 1 2 3 69.13 0.66 14.86 14 15 3 9.98 2.86 37.39 -3 20 5 27.51 3.87 41.90 11 16 9 12.28 2.93 26.05 -4 19 9 9.58 3.26 28.30 6 16 10 6.45 2.67 13.75 5 16 11 16.93 2.99 15.40 7 16 15 14.07 3.31 21.03 -2 13 17 11.62 2.85 16.12 3 16 17 9.48 4.21 35.06 -10 11 19 16.37 4.72 60.50 -4 10 20 15.10 2.10 12.26 -8 12 20 7.48 4.00 28.54 -4 14 20 12.58 3.57 18.97 5 8 21 10.50 2.63 22.17 2 9 21 11.90 2.63 22.53 3 4 27 18.07 3.85 31.20 2 11 27 16.05 5.00 26.26 4929 Unique reflections, of which 4154 observed R(int) = 0.1438 R(sigma) = 0.1057 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) 11. 34. 101. 135. 191. 206. 162. 208. 264. 393. 532. 757. 931. N(measured) 14. 34. 101. 135. 191. 206. 162. 210. 272. 402. 558. 846. 1320. N(theory) 23. 34. 101. 135. 191. 206. 162. 210. 272. 402. 558. 846. 1320. 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 = 26296 / 24645 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1344 872 588 383 257 187 131 100 83 62 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.577 0.577 0.993 0.578 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR s94 in I-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 21 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 472 mtpr 40 mnqr 10 TREF np 256. nE 738 kapscal 0.800 ntan 3 wn -0.530 FMAP code 8 PLAN npeaks -79 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 472 Reflections and 11673. unique TPR for phase annealing 535 Phases refined using 38861. unique TPR 535 Reflections and 38861. unique TPR for R(alpha) 1.0 seconds CPU time 9374 Unique negative quartets found, 7032 used for phase refinement 0.5 seconds CPU time Highest memory used to derive phase relations = 10548 / 130596 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 8 0 3.544 0.98 -2 4 0 2.773 0.74 -8 12 0 3.021 0.95 -6 8 0 2.519 0.99 4 14 0 2.536 0.51 10 12 0 2.123 0.92 8 16 0 2.281 0.81 0 10 0 1.637 0.34 6 8 0 1.508 0.66 -4 16 0 1.815 0.55 -6 12 0 1.701 0.68 -6 16 0 2.092 0.61 4 12 0 1.485 0.71 -6 10 0 1.490 0.86 0 16 0 1.231 0.53 -2 14 0 1.242 0.43 -8 16 0 1.226 0.93 Expected value of Sigma-1 = 0.768 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -3 4 1 4.373 random phase -4 8 0 3.544 0 sigma-1 = 0.978 -3 5 0 3.276 0 or 180 at random -2 4 2 2.676 random phase -8 12 0 3.021 0 sigma-1 = 0.951 -3 5 2 2.499 random phase -3 4 3 2.064 random phase -6 8 0 2.519 0 sigma-1 = 0.990 -4 8 4 2.181 random phase -4 5 1 2.441 random phase -2 4 4 1.876 random phase 10 12 0 2.123 0 sigma-1 = 0.922 8 16 0 2.281 0 sigma-1 = 0.812 2 3 5 2.118 random phase 3 3 4 1.851 random phase 5 6 7 2.051 random phase -1 2 11 1.673 random phase 3 4 1 1.959 random phase 1 1 10 1.574 random phase -3 8 5 1.715 random phase 3 4 3 1.759 random phase -2 3 5 1.493 random phase 3 3 10 1.652 random phase 1 3 10 1.603 random phase 1 3 4 1.320 random phase 3 6 9 1.504 random phase -6 10 0 1.490 0 sigma-1 = 0.860 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 1678 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 32437 / 176139 0.0 seconds CPU time STRUCTURE SOLUTION for s94 in I-4 Phase annealing cycle: 1 Beta = 0.15001 Ralpha 0.096 0.309 0.101 0.106 0.099 0.123 0.100 0.112 0.096 0.105 0.099 0.147 0.121 0.108 0.144 0.099 0.210 0.102 0.090 0.118 Nqual 0.639-0.074 0.333 0.729-0.012 0.151-0.411 0.026 0.640 0.708-0.201-0.120-0.223 0.793-0.015-0.089-0.035 0.729 0.517 0.086 Mabs 1.361 0.721 1.047 1.423 1.278 0.910 1.312 0.942 1.388 1.401 1.231 0.873 0.923 1.440 0.861 1.245 0.794 1.406 1.332 1.047 Phase annealing cycle: 2 Beta = 0.16667 Ralpha 0.072 0.363 0.095 0.080 0.088 0.128 0.081 0.106 0.075 0.075 0.087 0.155 0.117 0.094 0.156 0.076 0.188 0.082 0.076 0.101 Nqual -0.132-0.249-0.207-0.026-0.452-0.237-0.611-0.323-0.087-0.037-0.476-0.350-0.387 0.390-0.257-0.409-0.288-0.039-0.314-0.306 Mabs 1.181 0.682 1.034 1.268 1.242 0.880 1.242 0.956 1.245 1.253 1.224 0.840 0.923 1.348 0.837 1.176 0.806 1.276 1.203 1.019 Phase annealing cycle: 3 Beta = 0.18519 Ralpha 0.073 0.246 0.085 0.073 0.086 0.131 0.080 0.111 0.068 0.075 0.081 0.137 0.115 0.079 0.138 0.078 0.171 0.075 0.071 0.097 Nqual -0.316-0.234-0.454-0.213-0.574-0.340-0.654-0.448-0.286-0.271-0.521-0.361-0.398 0.135-0.318-0.428-0.321-0.258-0.390-0.278 Mabs 1.189 0.752 1.129 1.230 1.253 0.884 1.241 0.954 1.179 1.198 1.239 0.873 0.931 1.282 0.860 1.171 0.814 1.227 1.182 1.104 Phase annealing cycle: 4 Beta = 0.20577 Ralpha 0.073 0.144 0.075 0.072 0.086 0.122 0.083 0.100 0.074 0.076 0.081 0.130 0.113 0.077 0.137 0.076 0.157 0.077 0.069 0.086 Nqual -0.311-0.107-0.543-0.374-0.571-0.369-0.614-0.421-0.332-0.373-0.591-0.327-0.437-0.101-0.285-0.472-0.312-0.288-0.396-0.221 Mabs 1.202 0.857 1.198 1.188 1.253 0.903 1.251 1.004 1.178 1.186 1.255 0.891 0.925 1.243 0.870 1.169 0.835 1.212 1.173 1.146 Phase annealing cycle: 5 Beta = 0.22863 Ralpha 0.076 0.129 0.083 0.079 0.085 0.116 0.083 0.088 0.076 0.076 0.081 0.125 0.106 0.078 0.143 0.079 0.156 0.078 0.071 0.077 Nqual -0.378-0.180-0.576-0.401-0.585-0.343-0.621-0.449-0.337-0.387-0.629-0.312-0.506-0.175-0.251-0.495-0.333-0.362-0.378-0.268 Mabs 1.196 0.868 1.251 1.205 1.244 0.907 1.253 1.061 1.193 1.183 1.259 0.895 0.934 1.240 0.864 1.163 0.848 1.201 1.185 1.179 Phase annealing cycle: 6 Beta = 0.25404 Ralpha 0.077 0.133 0.087 0.076 0.089 0.115 0.080 0.071 0.077 0.080 0.084 0.122 0.115 0.077 0.146 0.078 0.146 0.079 0.073 0.076 Nqual -0.357-0.244-0.599-0.405-0.635-0.339-0.580-0.483-0.307-0.373-0.637-0.241-0.514-0.144-0.305-0.450-0.312-0.353-0.395-0.347 Mabs 1.202 0.878 1.279 1.199 1.266 0.914 1.254 1.199 1.203 1.191 1.258 0.912 0.927 1.238 0.862 1.162 0.856 1.204 1.194 1.178 Phase annealing cycle: 7 Beta = 0.28227 Ralpha 0.074 0.142 0.084 0.078 0.084 0.114 0.080 0.082 0.074 0.079 0.084 0.123 0.112 0.074 0.137 0.078 0.147 0.075 0.073 0.070 Nqual -0.379-0.221-0.617-0.370-0.630-0.320-0.579-0.525-0.300-0.399-0.642-0.234-0.474-0.151-0.313-0.492-0.270-0.377-0.403-0.415 Mabs 1.196 0.876 1.259 1.204 1.258 0.924 1.250 1.253 1.207 1.185 1.254 0.913 0.920 1.223 0.866 1.172 0.858 1.205 1.201 1.165 Phase annealing cycle: 8 Beta = 0.31363 Ralpha 0.073 0.140 0.087 0.077 0.083 0.112 0.084 0.083 0.074 0.078 0.086 0.124 0.105 0.074 0.141 0.080 0.139 0.075 0.076 0.070 Nqual -0.362-0.293-0.622-0.370-0.610-0.348-0.581-0.566-0.334-0.375-0.608-0.258-0.483-0.197-0.269-0.468-0.205-0.372-0.347-0.455 Mabs 1.184 0.886 1.280 1.208 1.261 0.933 1.259 1.267 1.206 1.186 1.254 0.906 0.942 1.215 0.871 1.183 0.877 1.212 1.208 1.167 Phase annealing cycle: 9 Beta = 0.34848 Ralpha 0.072 0.136 0.082 0.079 0.083 0.109 0.081 0.084 0.074 0.073 0.080 0.122 0.107 0.074 0.136 0.078 0.137 0.078 0.074 0.072 Nqual -0.373-0.324-0.613-0.359-0.629-0.370-0.574-0.549-0.358-0.356-0.635-0.215-0.489-0.286-0.308-0.484-0.216-0.376-0.393-0.484 Mabs 1.195 0.894 1.264 1.217 1.261 0.941 1.255 1.254 1.206 1.183 1.250 0.923 0.959 1.199 0.883 1.171 0.890 1.211 1.199 1.165 Phase annealing cycle: 10 Beta = 0.38720 Ralpha 0.070 0.140 0.087 0.076 0.082 0.108 0.082 0.089 0.073 0.073 0.081 0.127 0.110 0.074 0.126 0.079 0.131 0.079 0.073 0.072 Nqual -0.343-0.379-0.647-0.412-0.642-0.383-0.564-0.573-0.354-0.339-0.623-0.239-0.493-0.299-0.262-0.477-0.276-0.348-0.369-0.443 Mabs 1.201 0.888 1.274 1.193 1.259 0.947 1.268 1.267 1.216 1.193 1.251 0.917 0.982 1.201 0.897 1.176 0.891 1.219 1.196 1.168 Phase refinement cycle: 1 Ralpha 0.114 0.185 0.088 0.119 0.084 0.155 0.086 0.089 0.126 0.128 0.086 0.153 0.165 0.117 0.153 0.114 0.194 0.109 0.110 0.114 Nqual -0.283-0.377-0.797-0.489-0.779-0.416-0.769-0.755-0.427-0.482-0.777 0.088-0.496-0.450 0.059-0.576-0.205-0.444-0.414-0.579 Mabs 1.096 0.820 1.210 1.100 1.209 0.881 1.208 1.202 1.059 1.062 1.205 0.966 0.900 1.066 0.909 1.012 0.839 1.062 1.063 1.017 Phase refinement cycle: 2 Ralpha 0.128 0.166 0.102 0.117 0.098 0.131 0.099 0.098 0.132 0.129 0.100 0.197 0.139 0.121 0.155 0.127 0.176 0.122 0.128 0.114 Nqual 0.144-0.157-0.821-0.489-0.825-0.273-0.818-0.808-0.239-0.346-0.831 0.193-0.384-0.379 0.393-0.619 0.254-0.267-0.310-0.657 Mabs 1.296 0.957 1.285 1.286 1.278 1.005 1.286 1.277 1.195 1.203 1.281 1.047 1.019 1.222 1.086 1.110 1.022 1.195 1.186 1.122 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1720229. 0.115 0.047 0.888 1.289 0.448 +++++ +++++ +-+++ ++ 212537. 0.188 -0.186 0.669 0.929 0.306 +++++ -+++- -++++ -+ 1062685. 0.103 -0.798 0.779 1.265 0.103 +++++ +++++ +++-+ ++ 1119121. 0.113 -0.675 0.742 1.266 0.113 +++++ +++++ +-+-+ ++ 1401301. 0.095 -0.805 0.779 1.261 0.095 +++++ +++++ +++-+ ++ 715049. 0.128 -0.267 0.925 1.018 0.198 +++++ +++++ +++++ ++ 1478093. 0.099 -0.805 0.779 1.270 0.099 +++++ +++++ +++-+ ++ 1099009. 0.097 -0.818 0.779 1.261 0.097 +++++ +++++ +++-+ ++ 1300741. 0.123 -0.275 0.888 1.182 0.188 +++++ +++++ +-+++ ++ 212249. 0.117 -0.471 0.888 1.232 0.120 +++++ +++++ +-+++ ++ 1061245. 0.101 -0.833 0.779 1.270 0.101 +++++ +++++ +++-+ ++ 1111921. 0.196 0.088 0.925 1.012 0.578 +++++ +++++ +++++ ++ 1365301. 0.133 -0.372 0.888 1.009 0.158 +++++ +++++ +-+++ ++ 535049. 0.110 -0.634 0.888 1.266 0.110 +++++ +++++ +-+++ ++ 578093. 0.161 0.272 0.925 1.052 0.804 +++++ +++++ +++++ ++ 793313. 0.118 -0.612 0.925 1.096 0.118 +++++ +++++ +++++ ++ 1869413. 0.178 0.218 0.925 1.003 0.738 +++++ +++++ +++++ ++ 958457. 0.112 -0.245 0.888 1.179 0.194 +++++ +++++ +-+++ ++ 597981. 0.119 -0.280 0.888 1.169 0.181 +++++ +++++ +-+++ ++ 892753. 0.103 -0.663 0.779 1.109 0.103 +++++ +++++ +++-+ ++ 269461. 0.165 -0.448 0.888 0.931 0.171 +++++ +++++ +-+++ ++ 1347305. 0.111 -0.327 0.888 1.175 0.153 +++++ +++++ +-+++ ++ 445069. 0.100 -0.794 0.779 1.264 0.100 +++++ +++++ +++-+ ++ 128193. 0.159 -0.072 0.925 1.002 0.369 +++++ +++++ +++++ ++ 640965. 0.098 -0.811 0.779 1.267 0.098 +++++ +++++ +++-+ ++ 1107673. 0.149 -0.366 0.321 0.931 0.176 -+++- +---- ---+- -+ 1344061. 0.115 -0.364 0.925 1.168 0.143 +++++ +++++ +++++ ++ 428849. 0.100 -0.816 0.779 1.262 0.100 +++++ +++++ +++-+ ++ 47093. 0.115 -0.298 0.888 1.175 0.169 +++++ +++++ +-+++ ++ 235465. 0.100 -0.813 0.779 1.266 0.100 +++++ +++++ +++-+ ++ 1177325. 0.102 -0.791 0.779 1.270 0.102 +++++ +++++ +++-+ ++ 1692321. 0.097 -0.813 0.779 1.259 0.097 +++++ +++++ +++-+ ++ 2031541. 0.119 -0.380 0.888 1.162 0.142 +++++ +++++ +-+++ ++ 670277. 0.097 -0.791 0.779 1.264 0.097 +++++ +++++ +++-+ ++ 431489. 0.110 -0.191 0.925 1.177 0.226 +++++ +++++ +++++ ++ 1219633. 0.098 -0.830 0.779 1.264 0.098 +++++ +++++ +++-+ ++ 2085737. 0.097 -0.812 0.779 1.265 0.097 +++++ +++++ +++-+ ++ 1563733. 0.120 -0.381 0.888 1.227 0.142 +++++ +++++ +-+++ ++ 936165. 0.109 -0.234 0.925 1.189 0.197 +++++ +++++ +++++ ++ 1004449. 0.120 -0.077 0.888 1.247 0.325 +++++ +++++ +-+++ ++ 486521. 0.116 -0.540 0.888 1.260 0.116 +++++ +++++ +-+++ ++ 1507325. 0.099 -0.807 0.779 1.266 0.099 +++++ +++++ +++-+ ++ 781509. 0.110 -0.259 0.888 1.174 0.183 +++++ +++++ +-+++ ++ 60293. 0.100 -0.808 0.779 1.264 0.100 +++++ +++++ +++-+ ++ 1398761. 0.110 -0.680 0.742 1.264 0.110 +++++ +++++ +-+-+ ++ 663357. 0.096 -0.800 0.779 1.261 0.096 +++++ +++++ +++-+ ++ 1602337. 0.094 -0.801 0.779 1.256 0.094* +++++ +++++ +++-+ ++ 1811777. 0.099 -0.808 0.779 1.266 0.099 +++++ +++++ +++-+ ++ 1811597. 0.101 -0.808 0.779 1.265 0.101 +++++ +++++ +++-+ ++ 2070229. 0.111 -0.709 0.742 1.267 0.111 +++++ +++++ +-+-+ ++ 1910565. 0.097 -0.819 0.779 1.265 0.097 +++++ +++++ +++-+ ++ 1822961. 0.108 -0.328 0.888 1.174 0.149 +++++ +++++ +-+++ ++ 1297853. 0.099 -0.803 0.779 1.268 0.099 +++++ +++++ +++-+ ++ 750921. 0.117 -0.473 0.888 1.266 0.120 +++++ +++++ +-+++ ++ 1984721. 0.100 -0.814 0.779 1.263 0.100 +++++ +++++ +++-+ ++ 855677. 0.100 -0.820 0.779 1.269 0.100 +++++ +++++ +++-+ ++ 1657453. 0.109 -0.085 0.925 1.196 0.308 +++++ +++++ +++++ ++ 2047493. 0.122 -0.137 0.888 1.182 0.276 +++++ +++++ +-+++ ++ 121825. 0.100 -0.799 0.779 1.260 0.100 +++++ +++++ +++-+ ++ 1424077. 0.100 -0.813 0.779 1.270 0.100 +++++ +++++ +++-+ ++ 1027377. 0.102 -0.806 0.779 1.271 0.102 +++++ +++++ +++-+ ++ 1848857. 0.099 -0.808 0.779 1.272 0.099 +++++ +++++ +++-+ ++ 660121. 0.116 0.030 0.888 1.275 0.429 +++++ +++++ +-+++ ++ 1962537. 0.118 -0.415 0.888 1.187 0.132 +++++ +++++ +-+++ ++ 1072609. 0.099 -0.815 0.779 1.265 0.099 +++++ +++++ +++-+ ++ 702973. 0.098 -0.823 0.779 1.262 0.098 +++++ +++++ +++-+ ++ 496329. 0.101 -0.819 0.779 1.265 0.101 +++++ +++++ +++-+ ++ 1370737. 0.097 -0.807 0.779 1.266 0.097 +++++ +++++ +++-+ ++ 1702697. 0.110 -0.323 0.888 1.175 0.152 +++++ +++++ +-+++ ++ 1271145. 0.114 -0.253 0.888 1.176 0.191 +++++ +++++ +-+++ ++ 2032681. 0.103 -0.214 0.925 1.185 0.203 +++++ +++++ +++++ ++ 654229. 0.101 -0.808 0.779 1.266 0.101 +++++ +++++ +++-+ ++ 1024773. 0.099 -0.810 0.779 1.260 0.099 +++++ +++++ +++-+ ++ 170353. 0.101 -0.809 0.779 1.268 0.101 +++++ +++++ +++-+ ++ 329733. 0.101 -0.810 0.779 1.264 0.101 +++++ +++++ +++-+ ++ 216741. 0.096 -0.810 0.779 1.262 0.096 +++++ +++++ +++-+ ++ 809277. 0.105 -0.216 0.925 1.197 0.203 +++++ +++++ +++++ ++ 384493. 0.115 -0.392 0.888 1.159 0.134 +++++ +++++ +-+++ ++ 2045637. 0.110 -0.677 0.888 1.255 0.110 +++++ +++++ +-+++ ++ 1309137. 0.109 0.157 0.888 1.320 0.582 +++++ +++++ +-+++ ++ 1372177. 0.114 -0.381 0.888 1.167 0.136 +++++ +++++ +-+++ ++ 489337. 0.106 -0.360 0.925 1.168 0.135 +++++ +++++ +++++ ++ 749993. 0.100 -0.830 0.779 1.265 0.100 +++++ +++++ +++-+ ++ 1434733. 0.101 -0.810 0.779 1.266 0.101 +++++ +++++ +++-+ ++ 864549. 0.108 -0.679 0.742 1.268 0.108 +++++ +++++ +-+-+ ++ 1953289. 0.099 -0.811 0.779 1.267 0.099 +++++ +++++ +++-+ ++ 2013313. 0.101 -0.810 0.779 1.266 0.101 +++++ +++++ +++-+ ++ 1209341. 0.114 -0.423 0.888 1.245 0.126 +++++ +++++ +-+++ ++ 2059525. 0.098 -0.797 0.779 1.260 0.098 +++++ +++++ +++-+ ++ 1909017. 0.106 -0.771 0.742 1.265 0.106 +++++ +++++ +-+-+ ++ 1818997. 0.103 -0.690 0.779 1.145 0.103 +++++ +++++ +++-+ ++ 1975485. 0.102 -0.805 0.779 1.271 0.102 +++++ +++++ +++-+ ++ 1474437. 0.100 -0.820 0.779 1.265 0.100 +++++ +++++ +++-+ ++ 128441. 0.119 -0.220 0.925 1.181 0.215 +++++ +++++ +++++ ++ 822093. 0.100 -0.813 0.779 1.271 0.100 +++++ +++++ +++-+ ++ 1472289. 0.096 -0.808 0.779 1.268 0.096 +++++ +++++ +++-+ ++ 1129253. 0.095 -0.809 0.779 1.264 0.095 +++++ +++++ +++-+ ++ 1876453. 0.103 -0.806 0.779 1.272 0.103 +++++ +++++ +++-+ ++ 403969. 0.115 -0.295 0.888 1.174 0.171 +++++ +++++ +-+++ ++ 1659701. 0.119 -0.450 0.888 1.214 0.125 +++++ +++++ +-+++ ++ 1628593. 0.109 -0.336 0.888 1.163 0.147 +++++ +++++ +-+++ ++ 1426769. 0.096 -0.810 0.779 1.259 0.096 +++++ +++++ +++-+ ++ 2007049. 0.114 -0.537 0.888 1.254 0.114 +++++ +++++ +-+++ ++ 773981. 0.111 -0.653 0.742 1.262 0.111 +++++ +++++ +-+-+ ++ 878773. 0.118 -0.383 0.888 1.185 0.140 +++++ +++++ +-+++ ++ 426181. 0.098 -0.802 0.779 1.263 0.098 +++++ +++++ +++-+ ++ 2020409. 0.102 -0.804 0.779 1.264 0.102 +++++ +++++ +++-+ ++ 270121. 0.114 -0.309 0.888 1.163 0.163 +++++ +++++ +-+++ ++ 2050225. 0.097 -0.815 0.779 1.269 0.097 +++++ +++++ +++-+ ++ 1646637. 0.113 -0.635 0.888 1.260 0.113 +++++ +++++ +-+++ ++ 410045. 0.118 -0.608 0.888 1.259 0.118 +++++ +++++ +-+++ ++ 868937. 0.115 -0.351 0.888 1.158 0.147 +++++ +++++ +-+++ ++ 1192589. 0.115 -0.407 0.888 1.207 0.130 +++++ +++++ +-+++ ++ 1542909. 0.100 -0.816 0.779 1.271 0.100 +++++ +++++ +++-+ ++ 584537. 0.097 -0.812 0.779 1.266 0.097 +++++ +++++ +++-+ ++ 823989. 0.102 -0.735 0.742 1.247 0.102 +++++ +++++ +-+-+ ++ 14025. 0.092 -0.228 0.925 1.196 0.183 +++++ +++++ +++++ ++ 816265. 0.109 -0.267 0.925 1.174 0.178 +++++ +++++ +++++ ++ 1936449. 0.121 -0.372 0.888 1.176 0.146 +++++ +++++ +-+++ ++ 821513. 0.111 -0.298 0.888 1.179 0.165 +++++ +++++ +-+++ ++ 989781. 0.096 -0.806 0.779 1.264 0.096 +++++ +++++ +++-+ ++ 1036817. 0.097 -0.803 0.779 1.271 0.097 +++++ +++++ +++-+ ++ 879165. 0.116 -0.159 0.888 1.185 0.253 +++++ +++++ +-+++ ++ 238177. 0.098 -0.818 0.779 1.259 0.098 +++++ +++++ +++-+ ++ 1119605. 0.113 0.083 0.888 1.256 0.489 +++++ +++++ +-+++ ++ 1401509. 0.112 -0.637 0.888 1.250 0.112 +++++ +++++ +-+++ ++ 561. 0.114 -0.305 0.925 1.173 0.164 +++++ +++++ +++++ ++ 406649. 0.111 -0.005 0.888 1.213 0.387 +++++ +++++ +-+++ ++ 810705. 0.098 -0.811 0.779 1.263 0.098 +++++ +++++ +++-+ ++ 93509. 0.102 -0.812 0.779 1.264 0.102 +++++ +++++ +++-+ ++ 467545. 0.106 -0.443 0.925 1.151 0.114 +++++ +++++ +++++ ++ 1202865. 0.109 -0.639 0.888 1.260 0.109 +++++ +++++ +-+++ ++ 711497. 0.101 -0.804 0.779 1.262 0.101 +++++ +++++ +++-+ ++ 1460333. 0.097 -0.808 0.779 1.265 0.097 +++++ +++++ +++-+ ++ 1010209. 0.094 -0.801 0.779 1.263 0.094 +++++ +++++ +++-+ ++ 856741. 0.114 -0.458 0.888 1.220 0.120 +++++ +++++ +-+++ ++ 447005. 0.114 -0.569 0.742 1.263 0.114 +++++ +++++ +-+-+ ++ 137873. 0.101 -0.804 0.779 1.273 0.101 +++++ +++++ +++-+ ++ 689365. 0.108 -0.372 0.888 1.173 0.133 +++++ +++++ +-+++ ++ 490521. 0.097 -0.823 0.779 1.270 0.097 +++++ +++++ +++-+ ++ 355453. 0.102 -0.814 0.779 1.270 0.102 +++++ +++++ +++-+ ++ 391433. 0.097 -0.811 0.779 1.269 0.097 +++++ +++++ +++-+ ++ 1397217. 0.100 -0.803 0.779 1.265 0.100 +++++ +++++ +++-+ ++ 1808957. 0.096 -0.816 0.779 1.265 0.096 +++++ +++++ +++-+ ++ 1068829. 0.097 -0.820 0.779 1.270 0.097 +++++ +++++ +++-+ ++ 1483049. 0.115 -0.418 0.888 1.217 0.127 +++++ +++++ +-+++ ++ 1123789. 0.095 -0.823 0.779 1.269 0.095 +++++ +++++ +++-+ ++ 1886649. 0.097 -0.827 0.779 1.264 0.097 +++++ +++++ +++-+ ++ 1078421. 0.096 -0.799 0.779 1.262 0.096 +++++ +++++ +++-+ ++ 1165985. 0.098 -0.802 0.779 1.265 0.098 +++++ +++++ +++-+ ++ 1322113. 0.109 -0.676 0.742 1.264 0.109 +++++ +++++ +-+-+ ++ 1147821. 0.117 -0.405 0.888 1.213 0.133 +++++ +++++ +-+++ ++ 120793. 0.101 -0.817 0.779 1.270 0.101 +++++ +++++ +++-+ ++ 1866277. 0.098 -0.796 0.779 1.262 0.098 +++++ +++++ +++-+ ++ 494977. 0.109 -0.726 0.742 1.254 0.109 +++++ +++++ +-+-+ ++ 2095305. 0.099 -0.804 0.779 1.269 0.099 +++++ +++++ +++-+ ++ 1364833. 0.099 -0.803 0.779 1.265 0.099 +++++ +++++ +++-+ ++ 566393. 0.102 -0.805 0.779 1.267 0.102 +++++ +++++ +++-+ ++ 1178769. 0.098 -0.807 0.779 1.268 0.098 +++++ +++++ +++-+ ++ 2078989. 0.123 -0.421 0.888 1.237 0.134 +++++ +++++ +-+++ ++ 541813. 0.114 -0.604 0.888 1.254 0.114 +++++ +++++ +-+++ ++ 677497. 0.097 -0.823 0.779 1.261 0.097 +++++ +++++ +++-+ ++ 704065. 0.096 -0.812 0.779 1.256 0.096 +++++ +++++ +++-+ ++ 1735857. 0.096 -0.808 0.779 1.264 0.096 +++++ +++++ +++-+ ++ 1722653. 0.108 -0.409 0.888 1.158 0.122 +++++ +++++ +-+++ ++ 1895069. 0.097 -0.811 0.779 1.259 0.097 +++++ +++++ +++-+ ++ 284469. 0.102 -0.809 0.779 1.262 0.102 +++++ +++++ +++-+ ++ 958921. 0.097 -0.800 0.779 1.264 0.097 +++++ +++++ +++-+ ++ 1813221. 0.099 -0.805 0.779 1.263 0.099 +++++ +++++ +++-+ ++ 1007253. 0.115 -0.582 0.888 1.263 0.115 +++++ +++++ +-+++ ++ 1925145. 0.109 -0.672 0.742 1.263 0.109 +++++ +++++ +-+-+ ++ 387825. 0.109 -0.693 0.779 1.121 0.109 +++++ +++++ +++-+ ++ 1134465. 0.100 -0.812 0.779 1.268 0.100 +++++ +++++ +++-+ ++ 729. 0.099 -0.669 0.779 1.144 0.099 +++++ +++++ +++-+ ++ 393281. 0.098 -0.793 0.779 1.268 0.098 +++++ +++++ +++-+ ++ 226893. 0.111 -0.685 0.888 1.262 0.111 +++++ +++++ +-+++ ++ 618017. 0.099 -0.801 0.779 1.260 0.099 +++++ +++++ +++-+ ++ 1798757. 0.117 -0.528 0.888 1.260 0.117 +++++ +++++ +-+++ ++ 203249. 0.100 -0.817 0.779 1.268 0.100 +++++ +++++ +++-+ ++ 770361. 0.107 -0.718 0.742 1.262 0.107 +++++ +++++ +-+-+ ++ 1273181. 0.123 -0.396 0.888 1.181 0.141 +++++ +++++ +-+++ ++ 1623337. 0.114 -0.530 0.888 1.252 0.114 +++++ +++++ +-+++ ++ 1103841. 0.100 -0.806 0.779 1.269 0.100 +++++ +++++ +++-+ ++ 1319701. 0.098 -0.797 0.779 1.264 0.098 +++++ +++++ +++-+ ++ 1129661. 0.097 -0.811 0.779 1.259 0.097 +++++ +++++ +++-+ ++ 1228829. 0.109 -0.376 0.888 1.166 0.133 +++++ +++++ +-+++ ++ 1164149. 0.094 -0.811 0.779 1.265 0.094 +++++ +++++ +++-+ ++ 683809. 0.098 -0.801 0.779 1.265 0.098 +++++ +++++ +++-+ ++ 205313. 0.096 -0.803 0.779 1.260 0.096 +++++ +++++ +++-+ ++ 1384769. 0.097 -0.793 0.779 1.263 0.097 +++++ +++++ +++-+ ++ 1059629. 0.095 -0.812 0.779 1.262 0.095 +++++ +++++ +++-+ ++ 344641. 0.102 -0.804 0.779 1.266 0.102 +++++ +++++ +++-+ ++ 1274401. 0.098 -0.806 0.779 1.265 0.098 +++++ +++++ +++-+ ++ 214041. 0.102 -0.793 0.779 1.268 0.102 +++++ +++++ +++-+ ++ 796565. 0.100 -0.802 0.779 1.263 0.100 +++++ +++++ +++-+ ++ 545201. 0.098 -0.814 0.779 1.260 0.098 +++++ +++++ +++-+ ++ 1072365. 0.095 -0.806 0.779 1.264 0.095 +++++ +++++ +++-+ ++ 1178725. 0.117 -0.499 0.888 1.245 0.118 +++++ +++++ +-+++ ++ 497033. 0.093 -0.803 0.779 1.267 0.093* +++++ +++++ +++-+ ++ 947901. 0.111 -0.674 0.888 1.265 0.111 +++++ +++++ +-+++ ++ 159313. 0.102 -0.788 0.742 1.268 0.102 +++++ +++++ +-+-+ ++ 1370713. 0.111 -0.704 0.742 1.262 0.111 +++++ +++++ +-+-+ ++ 389261. 0.109 -0.654 0.888 1.257 0.109 +++++ +++++ +-+++ ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 79 0.100 - 0.120 63 0.120 - 0.140 16 0.140 - 0.160 22 0.160 - 0.180 17 0.180 - 0.200 17 0.200 - 0.220 6 0.220 - 0.240 1 0.240 - 0.260 3 0.260 - 0.280 5 0.280 - 0.300 3 0.300 - 0.320 2 0.320 - 0.340 2 0.340 - 0.360 1 0.360 - 0.380 2 0.380 - 0.400 1 0.400 - 0.420 0 0.420 - 0.440 1 0.440 - 0.460 3 0.460 - 0.480 0 0.480 - 0.500 2 0.500 - 0.520 4 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 1 0.600 - 9.999 4 256. Phase sets refined - best is code 497033. with CFOM = 0.0934 14.1 seconds CPU time Tangent expanded to 1344 out of 1344 E greater than 1.200 Highest memory used = 5536 / 15676 0.2 seconds CPU time FMAP and GRID set by program FMAP 8 3 28 GRID -1.000 -2 -1 1.000 2 1 E-Fourier for s94 in I-4 Maximum = 436.46, minimum = -74.87 highest memory used = 9228 / 48109 0.2 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height MN1 0.0000 0.5000 0.2500 0.2500 436.5 CL2 0.8171 0.3913 0.2338 1.0000 319.2 CL3 0.9327 0.2157 0.2056 1.0000 242.4 Peak list optimization RE = 0.290 for 41 surviving atoms and 1344 E-values Highest memory used = 2043 / 12096 0.1 seconds CPU time E-Fourier for s94 in I-4 Maximum = 475.63, minimum = -77.30 highest memory used = 9252 / 48109 0.2 seconds CPU time Peak list optimization RE = 0.246 for 56 surviving atoms and 1344 E-values Highest memory used = 2067 / 12096 0.2 seconds CPU time E-Fourier for s94 in I-4 Maximum = 467.91, minimum = -55.60 highest memory used = 9252 / 48109 0.2 seconds CPU time Molecule 1 scale 0.555 inches = 1.410 cm per Angstrom 44 60 ** 59 55 39 35 23 5 51 34 12 69 71 18 77 ** 62 63 1628 CL2 30 11 57 46 9 64 6 17 45 42 6 29 13 15 9 43 73 10 3 64 20 14 8 66 24 17 M** 69 72 22 CL3 3 9 26 6 5 58 56 25 19 6 17 9 54 54 41 36 CL2 76 71 58 41 31 27 32 1950 70 67 33 21 44 60 Atom Peak x y z SOF Height Distances and Angles MN1 0. 0.0000 0.5000 0.2500 0.250 3.18 0 3 2.142 0 6 2.192 71.7 0 9 2.797 50.0 21.7 0 17 3.201 20.8 50.9 29.3 2 3 2.142 180.0 108.3 130.0 159.2 4 6 2.192 71.7 143.3 121.6 92.4 108.3 5 6 2.192 108.3 95.7 102.0 109.2 71.7 95.7 6 6 2.192 108.3 95.7 101.4 105.0 71.7 95.7 143.3 7 9 2.797 50.0 121.6 100.0 70.8 130.0 21.7 101.4 102.0 8 9 2.797 130.0 101.4 114.4 128.9 50.0 102.0 21.7 121.6 114.4 9 9 2.797 130.0 102.0 114.4 125.0 50.0 101.4 121.6 21.7 114.4 100.0 10 17 3.201 20.8 92.4 70.8 41.7 159.2 50.9 105.0 109.2 29.3 125.0 128.9 11 17 3.201 159.2 105.0 125.0 150.8 20.8 109.2 50.9 92.4 128.9 29.3 70.8 12 17 3.201 159.2 109.2 128.9 150.8 20.8 105.0 92.4 50.9 125.0 70.8 29.3 CL2 0. 0.1087 0.3171 0.2662 1.000 3.55 0 6 2.157 0 9 2.842 20.3 0 10 2.259 98.4 108.8 0 11 2.115 111.6 130.8 73.0 0 12 2.361 145.8 125.9 92.7 102.6 0 15 2.900 112.9 133.1 50.4 22.8 99.1 0 16 1.183 56.0 35.8 117.5 163.4 90.2 164.7 0 18 2.085 72.6 52.7 113.7 171.9 73.3 162.9 17.3 0 22 3.076 107.7 122.6 94.6 21.6 103.5 44.4 144.6 151.5 0 24 2.910 103.5 119.4 21.6 51.5 98.7 29.0 137.7 135.4 73.0 0 28 2.975 51.8 32.0 112.6 162.3 94.0 158.7 6.0 20.8 146.9 132.2 0 35 3.132 120.8 100.8 103.9 127.2 25.2 123.7 65.0 48.2 123.8 117.0 69.0 0 51 3.235 95.0 75.2 108.4 153.0 50.8 145.8 39.8 22.6 144.9 127.9 43.2 0 71 1.214 151.8 147.6 103.6 59.8 50.8 70.3 124.7 113.1 53.5 91.3 130.6 3 5 2.304 90.2 89.6 148.1 75.3 97.2 98.0 92.7 98.1 53.6 126.5 96.8 21 69 3.169 101.2 109.8 117.3 44.3 102.2 67.1 122.9 128.9 22.7 95.7 126.2 CL3 0. 0.2843 0.4327 0.2944 1.000 3.22 0 5 2.024 0 8 2.880 54.8 0 10 2.083 99.0 105.0 0 13 3.090 124.4 69.8 99.8 0 14 2.048 76.2 21.5 107.0 48.3 0 20 2.118 151.2 96.4 89.4 26.9 75.0 0 24 2.800 109.0 126.8 21.8 107.6 127.6 88.8 0 25 1.923 113.0 167.7 74.2 122.4 170.7 95.8 52.6 0 26 2.957 115.5 152.9 48.8 116.2 152.8 90.7 27.0 25.8 0 27 2.886 95.6 124.7 126.9 112.8 126.0 101.2 105.7 53.2 79.0 0 31 2.895 105.9 152.3 97.1 122.8 155.2 100.3 75.8 23.3 49.1 29.9 0 36 2.141 87.3 104.0 148.2 102.1 104.8 100.0 127.2 74.6 100.4 21.5 51.4 0 41 3.084 75.8 83.6 165.2 94.4 85.5 101.8 146.9 94.8 120.6 41.7 71.5 0 42 3.138 94.2 39.4 102.6 30.6 18.1 57.1 119.9 152.9 139.7 126.8 149.2 0 69 3.163 28.3 27.3 99.1 97.0 48.8 123.3 117.3 140.5 135.3 116.1 133.3 0 73 3.213 169.8 115.3 80.7 46.2 94.1 19.3 74.4 76.8 72.0 92.6 84.2 3 113. 0.0000 0.5000 0.1636 0.500 2.06 0 MN1 2.142 0 17 1.421 126.7 10 17 1.421 126.7 106.6 5 91. 0.2444 0.5005 0.2377 1.000 2.42 0 CL3 2.024 0 69 1.680 117.0 22 71 2.038 146.1 89.1 6 89. 0.0616 0.4059 0.2222 1.000 2.89 0 MN1 2.192 0 CL2 2.157 131.0 0 9 1.110 111.6 117.3 0 16 1.788 164.2 33.2 84.1 8 79. 0.2965 0.4121 0.1797 1.000 1.75 0 CL3 2.880 0 14 1.231 37.6 0 69 1.450 87.3 125.0 9 74. 0.0641 0.4035 0.1775 1.000 2.31 0 MN1 2.797 0 CL2 2.842 89.1 0 6 1.110 46.8 42.4 0 16 2.006 109.2 20.2 62.5 0 17 1.567 89.8 178.9 136.5 160.9 0 28 1.608 162.7 78.6 119.4 58.6 102.5 10 74. 0.1889 0.3805 0.3161 1.000 3.86 0 CL2 2.259 0 CL3 2.083 131.0 0 24 1.162 112.6 116.4 11 72. 0.0718 0.3140 0.3469 1.000 4.70 0 CL2 2.115 0 15 1.254 116.5 0 22 1.356 123.3 120.2 0 71 1.835 34.9 123.9 105.0 12 70. 0.1854 0.2152 0.2616 1.000 3.54 0 CL2 2.361 0 35 1.413 109.6 0 55 1.489 156.4 84.3 0 71 1.850 30.6 129.6 126.2 13 68. 0.3804 0.3001 0.2698 1.000 2.98 0 CL3 3.090 0 20 1.536 38.6 0 30 1.304 141.4 105.1 0 42 1.643 76.3 113.9 131.0 0 63 1.685 141.4 160.8 66.5 66.9 14 67. 0.3179 0.3880 0.2231 1.000 2.32 0 CL3 2.048 0 8 1.231 120.8 0 42 1.351 133.8 104.4 15 65. 0.1125 0.3417 0.3816 1.000 4.99 0 CL2 2.900 0 11 1.254 40.8 0 24 1.456 75.9 115.7 0 43 1.478 169.1 129.1 114.8 16 65. 0.1117 0.3234 0.2188 1.000 2.92 0 CL2 1.183 0 6 1.788 90.8 0 9 2.006 124.1 33.4 0 18 1.018 142.5 124.8 92.5 0 28 1.803 170.0 82.2 49.6 42.9 17 65. 0.0389 0.4523 0.1294 1.000 1.63 0 MN1 3.201 0 3 1.421 32.4 0 9 1.567 60.9 93.0 0 64 1.287 158.7 126.6 138.5 18 65. 0.1388 0.3055 0.1857 1.000 2.46 0 CL2 2.085 0 16 1.018 20.2 0 28 1.265 123.4 103.9 0 51 1.535 126.0 146.0 110.2 19 62. 0.4553 0.5840 0.2796 1.000 2.26 0 21 1.644 0 41 1.176 107.8 0 44 1.842 32.6 103.6 0 50 1.259 138.2 99.8 111.0 0 54 1.841 149.4 42.3 131.4 61.1 0 67 1.979 29.0 100.5 61.2 159.6 138.9 0 70 0.895 26.8 81.3 37.1 144.9 122.6 37.8 0 76 1.808 127.6 77.7 160.0 88.2 62.5 98.8 125.7 20 59. 0.3431 0.3392 0.3169 1.000 3.59 0 CL3 2.118 0 13 1.536 114.5 0 73 1.402 130.7 114.7 21 58. 0.4508 0.6236 0.3389 1.000 2.95 0 19 1.644 0 33 1.408 117.7 0 44 0.997 84.6 95.5 0 67 0.964 95.1 73.1 167.0 0 70 0.936 25.5 92.9 80.5 93.6 22 58. 0.0087 0.2826 0.3618 1.000 5.12 0 CL2 3.076 0 11 1.356 35.1 0 40 1.394 156.8 124.5 21 69 1.234 82.9 118.0 115.7 23 57. 0.2064 0.2482 0.1182 1.000 1.55 0 51 1.147 24 57. 0.1710 0.3863 0.3608 1.000 4.47 0 CL2 2.910 0 CL3 2.800 87.6 0 10 1.162 45.8 41.8 0 15 1.456 75.1 159.9 119.9 0 26 1.352 168.2 83.0 124.6 115.4 25 56. 0.2635 0.4637 0.3668 1.000 4.14 0 CL3 1.923 0 26 1.484 119.9 0 31 1.361 122.8 117.3 26 56. 0.2039 0.4292 0.3974 1.000 4.77 0 CL3 2.957 0 24 1.352 70.0 0 25 1.484 34.3 104.1 27 55. 0.3592 0.5430 0.3548 1.000 3.57 0 CL3 2.886 0 31 1.493 75.4 0 33 1.358 170.7 113.0 0 36 1.188 41.3 116.7 130.1 0 70 1.993 112.6 169.3 58.5 71.6 28 55. 0.1201 0.3492 0.1490 1.000 1.93 0 CL2 2.975 0 9 1.608 69.5 0 16 1.803 3.9 71.8 0 18 1.265 35.8 105.0 33.2 29 55. 0.3950 0.2545 0.3669 1.000 4.31 0 30 1.976 0 66 1.055 136.3 0 72 1.885 126.7 13.0 0 73 1.244 98.2 53.8 41.2 30 54. 0.3964 0.2361 0.2884 1.000 3.33 0 13 1.304 0 29 1.976 100.9 0 63 1.670 67.7 168.4 31 54. 0.2999 0.5185 0.3914 1.000 4.24 0 CL3 2.895 0 25 1.361 33.9 0 27 1.493 74.7 108.5 0 32 1.340 155.0 121.2 130.3 32 53. 0.2813 0.5414 0.4407 1.000 4.88 0 31 1.340 33 53. 0.3978 0.5990 0.3753 1.000 3.61 0 21 1.408 0 27 1.358 111.9 0 44 1.801 33.4 107.4 0 67 1.457 39.3 103.7 72.6 0 70 1.730 32.7 79.4 41.4 50.7 34 52. 0.4590 0.1730 0.1563 1.000 1.60 0 77 1.259 35 51. 0.2039 0.2014 0.2073 1.000 2.82 0 CL2 3.132 0 12 1.413 45.3 0 51 1.430 81.1 125.4 0 55 1.948 93.0 49.5 173.0 0 59 1.527 160.4 117.0 113.6 73.0 0 60 1.526 156.1 142.1 90.6 93.5 41.8 36 50. 0.3629 0.5143 0.3120 1.000 3.07 0 CL3 2.141 0 27 1.188 117.3 0 41 1.312 124.7 116.9 0 70 1.973 167.2 73.5 43.6 37 50. 0.2810 0.1088 0.2395 1.000 3.27 0 39 1.628 0 55 1.655 40.5 0 59 1.296 124.9 89.6 0 68 0.831 17.6 53.8 141.9 39 49. 0.2518 0.1246 0.3002 1.000 4.09 0 37 1.628 0 55 1.136 71.1 0 68 0.872 16.7 82.9 40 48. -0.0093 0.2644 0.4147 1.000 5.90 0 22 1.394 0 46 1.504 113.9 41 47. 0.4066 0.5435 0.2764 1.000 2.43 0 CL3 3.084 0 19 1.176 167.6 0 36 1.312 34.8 133.5 0 50 1.863 150.6 41.8 168.7 0 54 1.253 92.7 98.5 127.4 60.4 0 70 1.366 129.4 40.4 94.9 77.4 137.6 0 76 1.935 113.8 65.9 119.7 69.6 69.0 93.8 42 47. 0.3521 0.3259 0.2101 1.000 2.21 0 CL3 3.138 0 13 1.643 73.1 0 14 1.351 28.1 100.4 0 57 0.917 168.8 111.7 143.6 0 63 1.835 129.4 57.7 157.6 58.2 43 45. 0.1049 0.3424 0.4410 1.000 5.78 0 15 1.478 0 46 1.533 107.3 44 44. 0.4188 0.6589 0.3202 1.000 2.70 0 19 1.842 0 21 0.997 62.7 0 33 1.801 91.8 51.1 0 67 1.949 62.9 6.4 45.5 0 70 1.250 25.6 47.6 66.2 45.1 19 60 1.590 152.0 141.7 98.6 139.4 149.5 45 43. 0.0000 0.5000 0.0529 0.500 0.62 0 64 1.299 20 64 1.299 123.5 46 43. 0.0462 0.2873 0.4556 1.000 6.24 0 40 1.504 0 43 1.533 120.7 50 40. 0.4612 0.6020 0.2309 1.000 1.57 0 19 1.259 0 41 1.863 38.5 0 54 1.654 77.1 41.2 51 39. 0.1929 0.2501 0.1633 1.000 2.17 0 CL2 3.235 0 18 1.535 31.4 0 23 1.147 152.4 121.0 0 35 1.430 73.0 103.8 133.9 54 38. 0.4133 0.5266 0.2278 1.000 1.82 0 19 1.841 0 41 1.253 39.2 0 50 1.654 41.8 78.4 0 56 1.559 148.8 172.0 109.2 0 58 1.486 119.4 132.1 108.3 48.8 0 76 1.892 57.9 72.8 75.1 110.9 64.1 55 37. 0.2074 0.1386 0.2703 1.000 3.78 0 12 1.489 0 35 1.948 46.2 0 37 1.655 118.3 81.7 0 39 1.136 120.6 133.1 68.4 0 68 1.344 133.8 109.6 29.9 40.1 56 35. 0.4125 0.4986 0.1685 1.000 1.12 0 54 1.559 0 58 1.259 62.6 57 33. 0.3764 0.3026 0.1829 1.000 1.85 0 42 0.917 0 63 1.561 91.8 58 33. 0.4575 0.4706 0.2003 1.000 1.49 0 54 1.486 0 56 1.259 68.7 0 76 1.826 68.8 134.1 18 58 1.912 93.2 108.1 58.4 59 33. 0.2635 0.1459 0.1971 1.000 2.68 0 35 1.527 0 37 1.296 113.7 0 60 1.090 69.1 132.0 0 68 2.016 99.0 14.7 128.8 60 31. 0.2198 0.1399 0.1680 1.000 2.42 0 35 1.526 0 59 1.090 69.1 16 44 1.590 104.9 118.3 62 31. 0.0677 0.4212 0.0037 1.000 0.00 0 64 2.000 63 30. 0.3973 0.2389 0.2211 1.000 2.44 0 13 1.685 0 30 1.670 45.7 0 42 1.835 55.4 99.8 0 57 1.561 83.2 128.8 30.0 0 77 1.266 138.1 116.4 130.8 103.4 64 30. 0.0347 0.4488 0.0776 1.000 0.98 0 17 1.287 0 45 1.299 117.7 0 62 2.000 155.3 84.4 66 30. 0.3965 0.3003 0.3922 1.000 4.53 0 29 1.055 0 72 0.889 151.5 0 73 1.054 72.3 79.9 67 29. 0.4717 0.5837 0.3585 1.000 3.24 0 19 1.979 0 21 0.964 55.8 0 33 1.457 98.0 67.6 0 44 1.949 55.9 6.6 61.9 0 70 1.386 23.3 42.4 74.9 39.7 68 29. 0.2716 0.1045 0.2721 1.000 3.73 0 37 0.831 0 39 0.872 145.7 0 55 1.344 96.2 57.0 0 59 2.016 23.4 123.0 74.1 69 28. 0.2458 0.4714 0.1735 1.000 1.65 0 CL3 3.163 0 5 1.680 34.8 0 8 1.450 65.4 98.8 14 22 1.234 153.7 119.2 140.6 70 28. 0.4337 0.5942 0.3110 1.000 2.70 0 19 0.895 0 21 0.936 127.8 0 27 1.993 133.2 96.2 0 33 1.730 169.8 54.4 42.0 0 36 1.973 98.7 130.6 34.9 76.9 0 41 1.366 58.3 171.0 76.3 118.3 41.5 0 44 1.250 117.3 51.9 101.7 72.4 124.6 133.8 0 67 1.386 118.8 44.0 79.7 54.4 102.7 128.6 95.2 71 28. 0.1042 0.2598 0.2898 1.000 4.01 0 CL2 1.214 0 11 1.835 85.3 0 12 1.850 98.7 143.2 3 5 2.038 86.3 88.3 128.4 72 28. 0.3817 0.3445 0.4012 1.000 4.58 0 29 1.885 0 66 0.889 15.5 0 73 1.254 40.8 55.9 73 27. 0.3507 0.3051 0.3671 1.000 4.30 0 CL3 3.213 0 20 1.402 30.0 0 29 1.244 143.3 113.6 0 66 1.054 134.4 129.9 53.9 0 72 1.254 97.3 112.5 97.9 44.3 76 26. 0.5000 0.5000 0.2630 0.500 2.13 0 19 1.808 0 41 1.935 36.4 0 54 1.892 59.6 38.2 0 58 1.826 104.7 83.5 47.1 13 19 1.808 153.6 136.5 135.8 97.8 15 41 1.935 136.5 160.2 160.9 114.0 36.4 17 54 1.892 135.8 160.9 125.0 83.9 59.6 38.2 18 58 1.826 97.8 114.0 83.9 63.1 104.7 83.5 47.1 77 26. 0.4517 0.2110 0.1982 1.000 2.08 0 34 1.259 0 63 1.266 133.1 Atom Code x y z Height Symmetry transformation CL2 1 0.1829 0.6087 0.2338 2.27 0.5000-Y 0.5000+X 0.5000-Z 3 2 0.0000 0.5000 0.3364 4.31 -0.5000+Y 0.5000-X 0.5000-Z 5 3 0.0005 0.2556 0.2623 3.91 -0.5000+Y 0.5000-X 0.5000-Z 6 4 -0.0616 0.5941 0.2222 2.76 0.0000-X 1.0000-Y 0.0000+Z 6 5 -0.0941 0.4384 0.2778 3.92 -0.5000+Y 0.5000-X 0.5000-Z 6 6 0.0941 0.5616 0.2778 3.17 0.5000-Y 0.5000+X 0.5000-Z 9 7 -0.0641 0.5965 0.1775 2.17 0.0000-X 1.0000-Y 0.0000+Z 9 8 -0.0965 0.4359 0.3225 4.51 -0.5000+Y 0.5000-X 0.5000-Z 9 9 0.0965 0.5641 0.3225 3.74 0.5000-Y 0.5000+X 0.5000-Z 17 10 -0.0389 0.5477 0.1294 1.60 0.0000-X 1.0000-Y 0.0000+Z 17 11 -0.0477 0.4611 0.3706 4.96 -0.5000+Y 0.5000-X 0.5000-Z 17 12 0.0477 0.5389 0.3706 4.55 0.5000-Y 0.5000+X 0.5000-Z 19 13 0.5447 0.4160 0.2796 2.43 1.0000-X 1.0000-Y 0.0000+Z 22 14 0.2174 0.5087 0.1382 1.18 0.5000-Y 0.5000+X 0.5000-Z 41 15 0.5934 0.4565 0.2764 2.17 1.0000-X 1.0000-Y 0.0000+Z 44 16 0.1589 0.0812 0.1798 2.86 -0.5000+Y 0.5000-X 0.5000-Z 54 17 0.5867 0.4734 0.2278 1.52 1.0000-X 1.0000-Y 0.0000+Z 58 18 0.5425 0.5294 0.2003 1.14 1.0000-X 1.0000-Y 0.0000+Z 60 19 0.3601 0.7198 0.3320 2.86 0.5000-Y 0.5000+X 0.5000-Z 64 20 -0.0347 0.5512 0.0776 0.91 0.0000-X 1.0000-Y 0.0000+Z 69 21 -0.0286 0.2542 0.3265 4.82 -0.5000+Y 0.5000-X 0.5000-Z 71 22 0.2402 0.6042 0.2102 1.84 0.5000-Y 0.5000+X 0.5000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 1 141. 0.5000 0.0000 0.2500 0.250 0.00 0 38 1.578 38 50. 0.4417 -0.0030 0.2037 1.000 0.00 0 1 1.578 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 2 113. 0.0000 0.0000 0.0000 0.250 0.00 0 49 1.297 49 41. -0.0240 0.0452 0.0358 1.000 0.00 0 2 1.297 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 4 108. 0.3054 0.0601 0.0590 1.000 0.00 0 48 1.423 0 53 1.243 80.2 0 65 1.327 110.9 132.4 48 41. 0.3275 0.0389 0.1116 1.000 0.00 0 4 1.423 0 53 1.724 45.3 53 38. 0.3199 0.1203 0.0784 1.000 0.00 0 4 1.243 0 48 1.724 54.5 65 30. 0.3376 0.0200 0.0217 1.000 0.00 0 4 1.327 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 7 81. 0.6613 0.2435 0.0286 1.000 0.00 0 47 1.610 0 74 1.974 46.7 0 79 1.271 108.4 74.3 47 43. 0.7356 0.2688 0.0566 1.000 0.00 0 7 1.610 0 74 1.458 79.9 74 27. 0.7424 0.1906 0.0620 1.000 0.00 0 7 1.974 0 47 1.458 53.4 0 79 2.039 36.9 82.4 79 26. 0.6752 0.1914 -0.0031 1.000 0.00 0 7 1.271 0 74 2.039 68.8 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 52 38. 0.4776 0.3720 0.0821 1.000 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 61 31. 0.1402 0.1453 -0.0036 1.000 0.00 0 78 1.327 78 26. 0.1822 0.0872 -0.0012 1.000 0.00 0 61 1.327 Molecule 8 Atom Peak x y z SOF Height Distances and Angles 75 27. 0.5005 0.1658 0.0794 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s94 finished at 15:11:51 Total CPU time: 16.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++