+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-1 + + zhunc5 started at 17:17:14 on 01-May-1998 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 CELL 1.5406 7.662 9.626 7.072 90. 106.20 90. ZERR 2 0.001 0.001 0.001 0 0.01 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC CO 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 = 71.1692 1.0118 -2.3653 3.61443 0.0 0.6 58.93 SFAC O 4.758 7.831 3.637 30.05 0. 0. 0. 0. 1.594 = 0.047 0.032 0.0 1.35 15.9994 SFAC N C H UNIT 2 14 12 2 30 V = 500.88 At vol = 16.7 F(000) = 320.0 mu = 0.45 mm-1 Max single Patterson vector = 205.3 cell wt = 564.23 rho = 1.871 TREF 500 HKLF 3 ** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO ** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY 295 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 8. 10. 7. 119.17 295 Unique reflections, of which 295 observed R(int) = 0.0000 R(sigma) = 0.0444 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) 6. 8. 19. 26. 20. 25. 15. 21. 28. 27. 42. 56. 2. N(measured) 6. 8. 19. 26. 20. 25. 15. 21. 28. 27. 42. 56. 2. N(theory) 6. 8. 23. 39. 44. 51. 43. 48. 66. 100. 131. 212. 317. Two-theta 0.0 17.7 25.4 35.9 45.3 53.9 61.8 66.8 72.7 79.9 88.9 100.8 117.7 148.7 Highest memory for sort/merge = 1623 / 1475 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 88 60 50 36 23 12 10 4 1 1 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.516 0.600 0.608 0.651 0.2 seconds elapsed time SUMMARY OF PARAMETERS FOR Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 159 mtpr 40 mnqr 10 TREF np 500. nE 216 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -22 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 70 Reflections and 215. unique TPR for phase annealing 70 Phases refined using 215. unique TPR 70 Reflections and 215. unique TPR for R(alpha) 0.1 seconds elapsed time 3 Unique negative quartets found, 3 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 801 / 1856 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 0 1.585 0.31 0 0 2 1.665 0.76 -6 0 2 1.371 0.81 2 0 4 1.301 0.11 Expected value of Sigma-1 = 0.625 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 5 2 1.899 random phase 4 1 1 1.429 random phase 2 0 0 1.585 0 or 180 at random -3 6 2 1.321 random phase -2 7 1 1.667 random phase -6 2 3 1.363 random phase 1 3 2 1.255 random phase 0 3 2 1.229 random phase -6 0 2 1.371 0 sigma-1 = 0.805 -3 6 3 1.472 random phase -5 4 2 1.203 random phase 2 0 4 1.301 180 sigma-1 = 0.108 2 4 5 1.217 random phase 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 3 Unique NQR employed in phase annealing 125 Parallel refinements, highest memory = 541 / 19043 0.1 seconds elapsed time STRUCTURE SOLUTION for Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 Phase annealing cycle: 1 Beta = 0.25277 Ralpha 0.117 0.091 0.100 0.167 0.092 0.129 0.079 0.093 0.086 0.130 0.093 0.104 0.079 0.121 0.080 0.090 0.132 0.113 0.113 0.094 Nqual -0.115-0.184-0.830 0.035 0.026 0.098 0.280-0.452-0.028 0.257-0.305-0.450 0.281-0.507 0.033-0.240-0.003-0.338 0.387-0.064 Mabs 1.108 1.193 1.017 0.852 1.160 0.951 1.030 0.950 1.088 0.927 0.973 1.045 1.067 0.952 1.131 1.009 0.928 0.994 0.922 1.137 Phase annealing cycle: 2 Beta = 0.28085 Ralpha 0.127 0.085 0.123 0.202 0.070 0.118 0.078 0.087 0.096 0.108 0.136 0.099 0.102 0.093 0.068 0.080 0.135 0.166 0.119 0.097 Nqual 0.338-0.433-0.657-0.103-0.052-0.511 0.196-0.729-0.476-0.245-0.362-0.637-0.764-0.364-0.659-0.702 0.239-0.344-0.030-0.521 Mabs 0.995 1.064 0.901 0.795 1.124 1.045 1.003 0.983 1.050 0.918 0.917 1.051 0.968 1.042 1.035 1.108 0.887 0.885 0.936 0.988 Phase annealing cycle: 3 Beta = 0.31206 Ralpha 0.086 0.084 0.161 0.226 0.068 0.084 0.098 0.097 0.062 0.103 0.086 0.112 0.080 0.089 0.107 0.105 0.148 0.215 0.064 0.086 Nqual -0.104-0.384-0.720-0.459-0.003-0.298-0.139-0.545-0.492-0.769-0.760-0.664-0.645-0.194 0.161-0.821-0.368-0.846-0.715-0.624 Mabs 1.075 1.001 0.855 0.808 1.127 1.052 1.044 1.023 1.100 0.924 0.966 0.923 0.945 1.007 1.091 0.975 0.908 0.780 0.993 1.001 Phase annealing cycle: 4 Beta = 0.34673 Ralpha 0.079 0.087 0.149 0.279 0.073 0.088 0.098 0.081 0.074 0.128 0.091 0.129 0.089 0.077 0.073 0.107 0.186 0.196 0.098 0.059 Nqual -0.367-0.369-0.765-0.309-0.181-0.483-0.441-0.164-0.357-0.319-0.672-0.612-0.452-0.673-0.333-0.805-0.555-0.714-0.738-0.397 Mabs 1.052 1.062 0.890 0.766 1.090 1.081 1.041 1.041 1.079 0.931 0.985 0.918 0.986 1.025 1.105 0.967 0.866 0.786 0.960 1.080 Phase annealing cycle: 5 Beta = 0.38525 Ralpha 0.073 0.075 0.123 0.114 0.103 0.064 0.102 0.079 0.082 0.102 0.109 0.075 0.066 0.085 0.063 0.086 0.089 0.183 0.090 0.075 Nqual -0.128-0.382-0.878-0.692-0.615-0.780-0.576-0.570-0.490 0.090-0.765-0.530-0.880-0.449-0.424-0.651-0.792-0.496-0.717-0.143 Mabs 1.109 1.090 0.905 0.949 1.041 1.110 1.027 1.086 1.110 1.036 1.086 1.063 1.048 1.055 1.136 1.088 1.022 0.841 1.015 1.069 Phase annealing cycle: 6 Beta = 0.42806 Ralpha 0.061 0.067 0.079 0.117 0.067 0.084 0.098 0.064 0.085 0.078 0.080 0.073 0.103 0.083 0.074 0.085 0.075 0.162 0.059 0.086 Nqual -0.478-0.267-0.829-0.816-0.487-0.206-0.080-0.214-0.217-0.642-0.696-0.085-0.835-0.482-0.372-0.452-0.632-0.724-0.741-0.642 Mabs 1.167 1.098 0.989 0.882 1.209 1.170 1.036 1.097 1.172 1.044 1.104 1.127 1.070 1.048 1.148 1.111 1.050 0.894 1.038 1.105 Phase annealing cycle: 7 Beta = 0.47562 Ralpha 0.088 0.082 0.124 0.115 0.087 0.076 0.096 0.102 0.089 0.096 0.081 0.074 0.083 0.101 0.077 0.100 0.112 0.203 0.105 0.077 Nqual -0.592 0.112-0.844-0.439-0.324-0.567-0.214-0.416-0.396-0.183-0.698-0.448-0.548 0.076-0.449-0.532-0.675-0.543-0.749-0.708 Mabs 1.167 1.127 0.956 0.919 1.170 1.179 1.047 1.121 1.113 1.079 1.098 1.202 1.101 1.059 1.162 1.117 1.132 0.834 1.003 1.135 Phase annealing cycle: 8 Beta = 0.52847 Ralpha 0.088 0.069 0.070 0.087 0.086 0.103 0.075 0.051 0.079 0.086 0.094 0.082 0.086 0.093 0.097 0.080 0.068 0.152 0.100 0.076 Nqual -0.527 0.104-0.765-0.747-0.580-0.444-0.639-0.668-0.551-0.343-0.246-0.356-0.506-0.214-0.534-0.732-0.173-0.637-0.722-0.474 Mabs 1.121 1.145 0.994 0.972 1.135 1.111 1.072 1.106 1.116 1.122 1.075 1.145 1.086 1.119 1.101 1.041 1.093 0.850 0.989 1.207 Phase annealing cycle: 9 Beta = 0.58719 Ralpha 0.079 0.091 0.078 0.105 0.074 0.078 0.072 0.075 0.058 0.086 0.068 0.071 0.080 0.099 0.052 0.084 0.082 0.107 0.109 0.079 Nqual -0.353-0.386-0.754-0.802-0.540-0.657-0.564-0.581-0.623-0.607-0.287-0.529-0.458-0.561-0.571-0.402-0.491-0.749-0.367-0.723 Mabs 1.159 1.103 1.005 0.922 1.096 1.145 1.069 1.110 1.111 1.076 1.082 1.167 1.131 1.066 1.112 1.091 1.092 0.950 0.988 1.094 Phase annealing cycle: 10 Beta = 0.65243 Ralpha 0.071 0.077 0.133 0.102 0.069 0.088 0.102 0.089 0.079 0.077 0.064 0.072 0.070 0.101 0.084 0.086 0.083 0.117 0.077 0.077 Nqual 0.271-0.522-0.835-0.901-0.586-0.398-0.284-0.328-0.610-0.725-0.284-0.501-0.142-0.791-0.261-0.435-0.318-0.642-0.467-0.313 Mabs 1.193 1.141 0.929 0.928 1.174 1.153 1.067 1.058 1.089 1.079 1.119 1.154 1.106 1.044 1.197 1.065 1.091 0.985 1.151 1.220 Phase refinement cycle: 1 Ralpha 0.073 0.078 0.072 0.098 0.091 0.089 0.064 0.090 0.092 0.088 0.063 0.066 0.076 0.095 0.086 0.091 0.083 0.080 0.076 0.077 Nqual -0.147-0.370-0.580-0.646-0.634-0.457-0.733-0.030-0.588-0.673-0.254-0.583 0.035-0.759-0.346-0.394-0.397-0.531-0.298-0.553 Mabs 1.127 1.091 1.021 0.925 1.177 1.127 1.126 1.122 1.097 1.126 1.123 1.189 1.136 1.041 1.145 1.155 1.128 1.027 1.173 1.147 Phase refinement cycle: 2 Ralpha 0.073 0.084 0.101 0.100 0.071 0.079 0.083 0.080 0.066 0.081 0.076 0.072 0.081 0.091 0.089 0.086 0.062 0.109 0.071 0.080 Nqual -0.521-0.084-0.713-0.518-0.500-0.523-0.680-0.093-0.488-0.428-0.481-0.430-0.160-0.779-0.009-0.451-0.911-0.606-0.329-0.435 Mabs 1.169 1.154 1.067 0.989 1.166 1.194 1.100 1.170 1.163 1.130 1.072 1.212 1.150 1.149 1.121 1.135 1.124 1.036 1.137 1.154 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1913623. 0.078 -0.640 0.231 1.133 0.091 -+++ 1179507. 0.076 -0.330 0.231 1.222 0.253 -+++ 1703231. 0.080 -0.071 0.708 1.093 0.541 +++- 127547. 0.085 -0.629 1.000 0.968 0.100 -++- 637735. 0.065 0.046 1.000 1.192 0.699 -++- 1091523. 0.068 -0.274 1.000 1.174 0.295 -++- 1263311. 0.084 -0.113 1.000 1.119 0.489 -++- 25099. 0.079 -0.234 1.000 1.095 0.345 -++- 125495. 0.078 -0.306 1.000 1.226 0.275 -++- 627475. 0.098 -0.110 1.000 1.086 0.508 -++- 1040223. 0.084 -0.434 1.000 1.150 0.184 -++- 1006811. 0.086 -0.108 1.000 1.177 0.498 -++- 839751. 0.077 -0.548 1.000 1.080 0.118 -++- 4451. 0.078 -0.511 1.000 1.106 0.135 -++- 22255. 0.068 -0.200 1.000 1.180 0.371 -++- 111275. 0.081 -0.354 1.000 1.154 0.238 -++- 556375. 0.073 -0.435 1.000 1.218 0.172 -++- 684723. 0.090 -0.687 -1.000 1.016 0.094 +--+ 1326463. 0.078 -0.417 1.000 1.180 0.189 -++- 340859. 0.066 -0.537 1.000 1.137 0.112 -++- 1704295. 0.080 -0.200 0.231 1.189 0.383 -+++ 132867. 0.071 -0.225 0.231 1.163 0.346 -+++ 664335. 0.067 -0.092 1.000 1.069 0.500 -++- 1224523. 0.108 -0.855 -0.231 0.994 0.108 +--- 1928311. 0.116 -0.641 0.708 1.072 0.128 +++- 1252947. 0.080 -0.302 1.000 1.185 0.281 -++- 2070431. 0.078 0.236 1.000 1.107 1.051 -++- 1963547. 0.086 -0.496 0.231 1.097 0.150 -+++ 1429127. 0.090 -0.504 0.061 1.033 0.150 ---- 2009331. 0.066 -0.687 1.000 1.106 0.070 -++- 412579. 0.055 -0.888 1.000 1.078 0.055* -++- 870947. 0.072 -0.025 1.000 1.178 0.597 -++- 1358899. 0.072 -0.454 1.000 1.203 0.160 -++- 2062895. 0.084 -0.464 1.000 1.206 0.166 -++- 1209243. 0.098 -0.570 0.061 1.068 0.130 ---- 1390547. 0.080 -0.224 1.000 1.111 0.357 -++- 503039. 0.087 -0.453 1.000 1.189 0.175 -++- 45795. 0.069 -0.327 1.000 1.175 0.248 -++- 418043. 0.086 -0.408 1.000 1.128 0.203 -++- 283151. 0.066 -0.528 1.000 1.166 0.115 -++- 1925867. 0.082 -0.588 1.000 1.163 0.109 -++- 1415755. 0.065 -0.450 1.000 1.138 0.155 -++- 286287. 0.075 -0.710 1.000 1.105 0.077 -++- 1240727. 0.073 -0.170 1.000 1.146 0.410 -++- 1260123. 0.082 -0.744 1.000 1.095 0.082 -++- 885007. 0.077 -0.219 1.000 1.210 0.359 -++- 1589679. 0.075 -0.044 1.000 1.108 0.574 -++- 1656939. 0.077 0.046 1.000 1.147 0.711 -++- 1000979. 0.084 -0.170 1.000 1.190 0.420 -++- 1652175. 0.082 -0.780 1.000 1.128 0.082 -++- 1301179. 0.093 -0.639 1.000 1.136 0.105 -++- 1577587. 0.082 -0.528 1.000 1.182 0.131 -++- 810591. 0.078 -0.448 1.000 1.199 0.169 -++- 1952767. 0.089 -0.691 1.000 1.166 0.093 -++- 1573971. 0.079 -0.492 1.000 1.124 0.145 -++- 1955803. 0.082 -0.400 1.000 1.126 0.204 -++- 2076315. 0.080 -0.459 1.000 1.172 0.165 -++- 1820083. 0.072 -0.368 1.000 1.118 0.218 -++- 1903799. 0.082 -0.314 1.000 1.138 0.272 -++- 1993239. 0.087 -0.669 1.000 1.200 0.093 -++- 66087. 0.073 -0.343 1.000 1.146 0.238 -++- 479963. 0.073 -0.711 1.000 1.054 0.075 -++- 1513315. 0.076 -0.465 1.000 1.157 0.158 -++- 790375. 0.089 -0.377 0.231 1.199 0.229 -+++ 2004731. 0.077 -0.452 1.000 1.104 0.166 -++- 1770823. 0.082 -0.461 0.231 1.144 0.166 -+++ 623739. 0.070 -0.185 1.000 1.151 0.390 -++- 103711. 0.076 -0.689 1.000 1.182 0.080 -++- 230383. 0.099 -0.524 1.000 1.106 0.150 -++- 596015. 0.068 -0.155 1.000 1.106 0.421 -++- 380963. 0.081 -0.397 1.000 1.112 0.205 -++- 1101555. 0.073 -0.542 1.000 1.095 0.116 -++- 1534899. 0.100 -0.685 1.000 1.165 0.104 -++- 1123699. 0.082 0.021 1.000 1.208 0.677 -++- 606019. 0.082 -0.126 1.000 1.214 0.471 -++- 495623. 0.076 -0.154 1.000 1.184 0.432 -++- 1275119. 0.070 -0.483 0.231 1.175 0.141 -+++ 1628359. 0.084 -0.233 1.000 1.201 0.351 -++- 571775. 0.088 -0.640 0.231 1.139 0.100 -+++ 244335. 0.087 -0.419 1.000 1.155 0.196 -++- 1181747. 0.085 -0.665 1.000 1.124 0.092 -++- 394219. 0.070 -0.278 1.000 1.119 0.294 -++- 883007. 0.073 -0.323 1.000 1.154 0.255 -++- 906151. 0.079 -0.407 1.000 1.192 0.197 -++- 72951. 0.070 -0.268 1.000 1.175 0.303 -++- 761723. 0.095 0.011 1.000 1.192 0.675 -++- 584275. 0.082 -0.617 1.000 1.141 0.100 -++- 183547. 0.073 -0.625 1.000 1.148 0.089 -++- 917735. 0.078 -0.625 1.000 1.105 0.093 -++- 1971855. 0.082 -0.586 1.000 1.125 0.109 -++- 168707. 0.076 -0.357 1.000 1.200 0.230 -++- 1495235. 0.080 -0.191 1.000 1.145 0.393 -++- 736223. 0.071 -0.216 1.000 1.154 0.356 -++- 1153699. 0.080 -0.695 1.000 1.116 0.083 -++- 598883. 0.073 -0.597 1.000 1.128 0.097 -++- 1104019. 0.086 -0.389 1.000 1.143 0.216 -++- 860507. 0.069 0.040 1.000 1.166 0.693 -++- 1889095. 0.085 -0.417 1.000 1.134 0.196 -++- 1606039. 0.080 -0.555 1.000 1.119 0.118 -++- 1349315. 0.087 0.282 0.231 1.132 1.153 -+++ 1255851. 0.075 0.092 1.000 1.157 0.784 -++- 1905055. 0.068 -0.679 1.000 1.129 0.073 -++- 455119. 0.086 -0.479 1.000 1.174 0.159 -++- 776543. 0.076 0.228 1.000 1.181 1.032 -++- 337499. 0.088 -0.432 1.000 1.142 0.189 -++- 1579499. 0.087 -0.355 1.000 1.121 0.243 -++- 1932567. 0.079 -0.641 1.000 1.106 0.091 -++- 1532939. 0.071 -0.202 1.000 1.188 0.371 -++- 1792127. 0.087 0.191 1.000 1.192 0.972 -++- 1798547. 0.093 -0.498 0.708 1.148 0.157 +++- 699891. 0.077 -0.263 1.000 1.193 0.314 -++- 397467. 0.081 -0.208 1.000 1.170 0.375 -++- 1548067. 0.084 -0.512 0.239 1.186 0.141 -+++ 2092859. 0.075 -0.237 1.000 1.186 0.339 -++- 1520859. 0.081 -0.356 1.000 1.170 0.236 -++- 720059. 0.080 -0.354 1.000 1.155 0.237 -++- 1562463. 0.078 -0.249 1.000 1.157 0.329 -++- 1862671. 0.089 -0.128 1.000 1.104 0.476 -++- 2056071. 0.071 -0.591 1.000 1.156 0.096 -++- 1253123. 0.059 -0.516 1.000 1.105 0.114 -++- 1362491. 0.092 -0.180 1.000 1.074 0.418 -++- 92015. 0.082 -0.184 1.000 1.165 0.403 -++- 1760291. 0.074 -0.636 1.000 1.172 0.087 -++- 271247. 0.069 -0.640 1.000 1.203 0.081 -++- 537943. 0.085 -0.518 1.000 1.163 0.139 -++- 794139. 0.075 -0.785 1.000 1.059 0.075 -++- 979107. 0.071 -0.789 1.000 1.114 0.071 -++- 701231. 0.063 -0.597 1.000 1.164 0.086 -++- 1920187. 0.076 -0.640 1.000 1.174 0.088 -++- 1867331. 0.101 -0.782 -0.061 1.049 0.101 ++++ 545931. 0.083 -0.679 1.000 1.139 0.088 -++- 1812951. 0.073 -0.796 1.000 1.073 0.073 -++- 676147. 0.079 -0.599 0.231 1.125 0.102 -+++ 1283583. 0.092 -0.710 1.000 1.077 0.094 -++- 632295. 0.094 -0.722 -0.061 1.035 0.094 ++++ 517983. 0.069 -0.641 1.000 1.160 0.081 -++- 1350555. 0.073 -0.655 1.000 1.106 0.082 -++- 776883. 0.101 -0.781 0.708 1.113 0.101 +++- 598007. 0.079 -0.608 1.000 1.123 0.099 -++- 1420819. 0.084 -0.888 1.000 1.097 0.084 -++- 615487. 0.074 -0.588 1.000 1.155 0.100 -++- 914175. 0.065 -0.579 1.000 1.127 0.094 -++- 967759. 0.062 -0.689 1.000 1.132 0.066 -++- 300399. 0.082 -0.721 1.000 1.117 0.083 -++- 1812343. 0.077 -0.602 1.000 1.169 0.099 -++- 60739. 0.097 -0.669 1.000 1.153 0.104 -++- 28347. 0.073 -0.620 1.000 1.145 0.090 -++- 1474639. 0.093 -0.649 1.000 1.077 0.103 -++- 1976199. 0.088 -0.754 1.000 1.090 0.088 -++- 1485259. 0.062 -0.572 1.000 1.103 0.093 -++- 1134839. 0.078 -0.737 -0.061 1.053 0.079 ++++ 1107999. 0.070 -0.660 -1.000 1.063 0.078 +--+ 1345691. 0.074 -0.594 1.000 1.137 0.098 -++- 436999. 0.086 -0.663 0.708 1.143 0.094 +++- 87843. 0.066 -0.908 1.000 1.152 0.066 -++- 375923. 0.090 -0.697 -1.000 1.103 0.093 +--+ 1879615. 0.074 -0.606 0.231 1.104 0.095 -+++ 853031. 0.089 -0.757 1.000 1.136 0.089 -++- 1208415. 0.091 -0.715 1.000 1.094 0.092 -++- 1847771. 0.073 -0.795 1.000 1.108 0.073 -++- 593239. 0.067 -0.616 1.000 1.144 0.085 -++- 267467. 0.105 -0.742 0.061 0.980 0.105 ---- 1181063. 0.095 -0.725 1.000 1.132 0.096 -++- 166447. 0.089 -0.691 1.000 1.218 0.092 -++- 744715. 0.066 -0.704 1.000 1.151 0.068 -++- 417443. 0.071 -0.673 0.708 1.108 0.077 +++- 1243671. 0.080 -0.626 1.000 1.173 0.095 -++- 1614019. 0.068 -0.714 1.000 1.131 0.069 -++- 427451. 0.065 -0.562 1.000 1.123 0.100 -++- 489263. 0.088 -0.659 1.000 1.142 0.097 -++- 1779343. 0.080 -0.719 1.000 1.085 0.081 -++- 1894691. 0.096 -0.660 1.000 1.129 0.104 -++- 59735. 0.077 -0.802 1.000 1.099 0.077 -++- 1252211. 0.089 -0.715 1.000 1.075 0.090 -++- 1229931. 0.082 -0.748 0.708 1.104 0.082 +++- 1050891. 0.069 -0.792 1.000 1.125 0.069 -++- 1614111. 0.078 -0.831 1.000 1.030 0.078 -++- 1567475. 0.088 -0.793 1.000 1.122 0.088 -++- 1496919. 0.078 -0.760 1.000 1.111 0.078 -++- 1202175. 0.072 -0.623 0.231 1.139 0.088 -+++ 1595315. 0.070 -0.612 1.000 1.087 0.089 -++- 1685119. 0.058 -0.766 0.708 1.074 0.058 +++- 36987. 0.087 -0.787 -0.061 1.083 0.087 ++++ 924675. 0.079 -0.650 1.000 1.116 0.089 -++- 48203. 0.085 -0.813 -1.000 1.068 0.085 +--+ 1831071. 0.081 -0.596 1.000 1.208 0.105 -++- 294307. 0.075 -0.643 0.231 1.161 0.087 -+++ 1603979. 0.074 -0.715 0.708 1.128 0.075 +++- 1267935. 0.072 -0.582 1.000 1.100 0.100 -++- 48219. 0.066 -0.888 -0.061 1.053 0.066 ++++ 1347387. 0.092 -0.667 1.000 1.073 0.099 -++- 192543. 0.084 -0.904 1.000 1.107 0.084 -++- 1238043. 0.060 -0.626 1.000 1.151 0.075 -++- 1209339. 0.079 -0.713 0.231 1.103 0.081 -+++ 1499239. 0.070 -0.571 1.000 1.091 0.102 -++- 597719. 0.070 -0.589 1.000 1.138 0.096 -++- 291051. 0.075 -0.584 1.000 1.060 0.102 -++- 303963. 0.072 -0.695 0.708 1.096 0.075 +++- 1010335. 0.077 -0.712 1.000 1.149 0.079 -++- 515475. 0.073 -0.820 1.000 1.115 0.073 -++- 944567. 0.083 -0.683 1.000 1.194 0.088 -++- 417767. 0.091 -0.663 1.000 1.152 0.098 -++- 555771. 0.063 -0.606 1.000 1.171 0.084 -++- 93355. 0.070 -0.562 1.000 1.175 0.105 -++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 2 0.060 - 0.080 26 0.080 - 0.100 61 0.100 - 0.120 49 0.120 - 0.140 25 0.140 - 0.160 35 0.160 - 0.180 35 0.180 - 0.200 22 0.200 - 0.220 19 0.220 - 0.240 16 0.240 - 0.260 16 0.260 - 0.280 20 0.280 - 0.300 16 0.300 - 0.320 16 0.320 - 0.340 14 0.340 - 0.360 13 0.360 - 0.380 8 0.380 - 0.400 11 0.400 - 0.420 12 0.420 - 0.440 5 0.440 - 0.460 7 0.460 - 0.480 4 0.480 - 0.500 8 0.500 - 0.520 3 0.520 - 0.540 3 0.540 - 0.560 4 0.560 - 0.580 6 0.580 - 0.600 2 0.600 - 9.999 42 500. Phase sets refined - best is code 412579. with CFOM = 0.0554 4.2 seconds elapsed time Tangent expanded to 88 out of 88 E greater than 1.200 Highest memory used = 479 / 490 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 3 16 GRID -3.846 -2 -2 3.846 2 2 E-Fourier for Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 Maximum = 480.36, minimum = -192.89 highest memory used = 8739 / 3334 0.1 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height CO1 0.1603 0.9165 0.0430 1.0000 480.4 CO2 0.8178 0.9402 0.4167 1.0000 370.1 CO3 0.5415 0.4201 0.1021 1.0000 355.4 O4 0.0563 0.5035 0.0058 1.0000 208.1 O5 0.7400 0.7942 0.3507 1.0000 206.1 O6 0.5287 0.5812 0.3140 1.0000 196.5 O7 0.3299 0.3443 -0.0078 1.0000 195.8 O8 0.8677 0.3739 0.3742 1.0000 195.4 O9 0.2523 0.4435 0.0497 1.0000 185.4 O10 0.5918 0.0137 0.3467 1.0000 177.1 O11 0.2271 0.0277 0.3047 1.0000 167.6 O12 0.8377 0.2353 0.5020 1.0000 166.6 O13 0.8550 0.1606 0.1923 1.0000 165.0 O14 0.7737 0.5409 0.2360 1.0000 162.6 O15 0.6493 0.9578 0.2118 1.0000 160.9 O16 0.0293 0.8338 -0.0078 1.0000 160.1 O17 0.7478 0.8093 0.4529 1.0000 159.3 O18 0.3811 0.8406 0.1174 1.0000 156.8 O19 0.9864 0.6519 0.4182 1.0000 154.0 O20 0.6763 0.6432 0.4249 1.0000 153.3 O21 0.2830 0.4119 0.5008 1.0000 152.2 O22 0.5903 0.3008 0.4347 1.0000 151.4 Peak list optimization RE = 0.335 for 22 surviving atoms and 88 E-values Highest memory used = 1554 / 792 0.1 seconds elapsed time E-Fourier for Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 Maximum = 472.67, minimum = -208.06 highest memory used = 8915 / 3334 0.1 seconds elapsed time Peak list optimization RE = 0.300 for 34 surviving atoms and 88 E-values Highest memory used = 1730 / 792 0.1 seconds elapsed time E-Fourier for Zhu3 P21 Z=2 OVERLAP delta 2theta = 0.05 Maximum = 414.71, minimum = -212.92 highest memory used = 8915 / 3334 0.1 seconds elapsed time Molecule 1 scale 0.564 inches = 1.433 cm per Angstrom O6 22 O10 O21 O17 O11 10 O8 O22 O5 O19 O11 O20 20 1 O12 O18 O10 18 7 8 O6 O14 O19 6 9 2 O8 O16 O4 5 20 1 O21 4 13 O22 10 O8 O22 21 15 19 18 CO3 O16 O14 12 O13 O11 9 14 16 O9 22 O20 O8 ** O12 O18 4 O7 O15 O10 10 O17 10 21 O10 3 O6 15 CO1 16 6 CO3 O16 O19 O11 12 O11 4 CO2 O15 22 O21 O13 O20 19 1 9 20 O5 O22 O18 14 11 15 O7 O15 O10 O17 18 13 O6 O14 21 O6 8 5 O20 O9 O4 O8 O14 2 7 O19 O12 17 O5 O22 O10 O17 6 18 O16 O6 1 12 O11 3 O8 O13 O21 O10 Atom Peak x y z SOF Height Distances and Angles CO1 0. 0.1603 0.9165 0.0430 1.000 2.85 0 O4 1.804 0 O11 2.075 85.2 0 O16 1.253 67.6 124.2 0 O18 1.782 173.5 88.3 116.3 CO2 0. -0.1822 0.9402 0.4167 1.000 1.85 0 O5 1.547 0 O10 1.807 90.8 0 O15 1.659 71.9 43.0 0 O17 1.421 27.8 90.9 90.4 0 O21 1.124 70.9 59.5 89.9 48.9 0 1 1.350 143.1 106.4 141.3 117.5 89.7 0 3 1.250 161.7 93.4 99.5 169.2 126.2 51.7 0 11 1.291 84.0 168.2 125.3 89.4 127.7 83.8 88.4 CO3 0. -0.5415 0.9201 -0.1021 1.000 3.45 0 O6 2.178 0 O7 1.750 112.9 0 O9 2.154 78.6 35.5 0 O14 2.115 59.6 170.9 135.7 0 O15 2.321 114.2 51.8 58.4 124.7 0 21 1.139 93.8 133.5 131.3 46.7 83.0 0 22 1.259 121.8 73.2 98.8 114.7 112.7 124.6 44 O18 1.965 154.5 86.2 115.3 99.6 63.5 60.8 78.9 O4 0. -0.0563 1.0035 -0.0058 1.000 2.73 0 CO1 1.804 0 O7 2.620 115.1 0 O9 1.557 130.6 18.8 0 O11 2.633 51.7 120.2 136.4 0 O13 2.290 127.1 89.2 86.1 75.4 0 O15 3.096 126.7 36.6 41.5 98.3 53.7 0 O16 1.762 41.1 76.2 89.7 82.3 142.4 101.3 0 5 2.009 128.1 108.0 89.2 124.3 79.2 105.1 138.2 0 12 2.102 97.0 129.1 126.0 52.9 40.5 92.6 134.7 75.9 0 13 1.605 132.8 112.1 95.9 102.7 52.2 91.9 165.0 28.7 50.2 0 14 1.508 75.7 161.3 153.6 53.0 72.3 124.7 116.7 72.3 32.2 59.0 0 18 1.933 89.5 94.7 84.4 135.0 136.9 125.5 79.6 58.7 125.4 87.1 100.8 0 19 1.997 93.7 147.3 135.7 65.2 59.8 113.4 134.6 59.2 24.6 41.5 18.0 33 O14 3.072 53.8 141.0 136.1 83.8 128.3 177.6 77.6 74.6 89.7 88.8 57.6 40 O16 3.186 114.1 128.9 115.3 81.7 49.5 100.2 154.7 45.1 30.8 21.7 38.5 O5 0. -0.2600 0.7942 0.3507 1.000 2.59 0 CO2 1.547 0 O7 2.383 94.7 0 O8 3.185 51.6 118.6 0 O9 3.191 76.0 19.9 100.7 0 O10 2.395 49.0 80.7 99.1 73.6 0 O12 3.162 77.9 106.9 30.4 95.9 126.9 0 O15 1.884 56.8 49.8 105.4 41.9 32.0 121.1 0 O17 0.723 66.3 155.4 62.6 141.2 75.0 85.1 105.6 0 O19 2.273 104.9 105.9 55.2 103.8 153.8 27.0 141.0 94.5 0 O20 1.663 145.2 119.7 109.1 138.8 126.5 95.9 142.9 79.1 72.9 0 O21 1.587 42.0 119.6 71.6 107.4 40.4 101.7 69.9 35.8 122.0 108.6 0 11 1.910 42.3 97.5 21.8 79.0 90.7 36.7 87.6 79.1 63.5 128.9 76.1 0 17 2.255 82.1 153.0 40.6 139.8 115.2 46.2 138.4 44.3 50.3 69.9 75.1 0 20 1.988 103.4 50.7 85.2 51.2 124.2 60.8 93.0 145.9 55.3 103.1 145.4 8 O6 2.580 158.5 95.8 135.4 115.8 114.7 116.5 118.8 97.8 90.2 26.7 116.8 35 O14 2.605 151.7 83.5 104.9 96.7 155.5 75.7 132.4 120.8 49.7 49.0 155.9 44 O18 2.820 105.3 57.8 156.8 70.5 58.1 164.2 53.5 110.4 146.7 90.0 90.2 O6 0. -0.5287 1.0812 -0.3140 1.000 3.43 0 CO3 2.178 0 O9 2.744 50.3 0 O14 2.134 58.7 107.7 0 O22 3.060 165.8 115.5 134.6 0 2 1.487 86.8 53.8 114.1 82.5 0 6 2.205 114.9 66.8 173.1 52.1 66.4 0 7 1.997 120.0 70.8 155.7 46.1 44.4 28.2 0 8 2.345 106.7 65.9 130.8 61.8 21.1 51.7 25.4 5 O5 2.580 119.2 142.8 66.3 70.9 93.6 120.6 99.7 89.8 18 O10 2.876 120.0 95.3 133.2 56.9 112.4 46.0 70.2 95.6 115.7 24 O11 2.867 112.1 137.0 79.7 78.4 161.0 101.6 118.8 140.1 79.7 56.7 42 O17 2.771 132.0 154.2 75.3 59.7 101.0 111.5 95.8 92.3 15.0 100.8 68.7 45 O18 2.927 111.5 88.1 106.5 63.2 34.2 77.9 49.7 29.9 61.2 114.7 131.6 49 O20 1.325 122.2 171.9 64.4 71.9 126.8 121.3 115.7 117.6 34.3 91.6 45.5 52 O21 3.055 94.0 65.5 135.0 78.3 97.4 39.7 67.6 88.9 145.6 30.5 79.4 56 O22 2.831 59.5 77.1 79.6 122.4 130.9 94.9 122.1 137.2 132.9 66.3 62.3 O7 0. -0.3299 0.8443 0.0078 1.000 3.36 0 CO3 1.750 0 O4 2.620 113.1 0 O5 2.383 117.0 101.6 0 O9 1.251 90.2 23.7 119.6 0 O10 3.093 76.6 92.9 49.8 93.6 0 O15 1.851 80.2 85.8 51.0 87.4 7.1 0 O16 2.787 143.2 37.9 95.1 56.7 117.2 110.7 0 O17 3.054 113.2 100.1 5.7 116.5 44.3 45.3 97.2 0 9 1.874 117.2 127.0 69.8 144.4 113.7 117.8 89.5 75.1 0 10 2.264 76.1 139.1 109.1 130.2 127.6 134.7 111.5 112.9 47.6 0 16 2.150 119.0 84.5 115.1 90.4 163.9 160.7 53.3 120.5 57.3 58.4 0 20 1.903 167.4 78.8 53.9 102.0 99.1 96.9 49.3 58.4 53.3 98.0 64.9 0 22 1.837 41.0 139.5 117.7 117.3 104.7 110.8 137.6 118.1 78.8 35.2 87.2 44 O18 2.542 50.5 142.5 69.8 130.0 52.9 60.0 164.9 67.7 85.5 75.2 132.7 O8 0. 0.1323 0.8739 0.6258 1.000 1.42 0 O5 3.185 0 O11 2.966 92.5 0 O12 1.663 74.0 83.3 0 O17 2.925 12.7 102.7 83.0 0 O19 2.656 44.7 97.7 32.3 51.6 0 O21 3.078 29.3 99.9 103.0 20.7 72.1 0 1 2.097 58.5 84.3 130.1 53.3 103.1 33.2 0 11 1.580 26.6 66.1 75.6 36.8 56.6 41.7 55.2 0 17 2.081 44.9 135.6 74.1 37.9 45.9 51.1 82.0 71.4 31 O13 2.411 90.7 148.4 67.4 85.9 63.7 98.1 123.4 114.8 48.2 34 O14 1.915 132.1 80.5 149.5 125.7 176.4 105.1 73.7 119.8 134.1 119.3 38 O16 2.938 93.8 157.6 119.1 81.6 101.9 76.2 80.8 116.8 58.4 53.0 79.4 46 O19 2.815 86.6 65.3 142.4 84.2 129.1 65.1 32.2 73.0 113.8 146.3 47.3 50 O20 3.048 122.4 42.0 118.3 126.4 139.6 110.9 79.7 97.7 161.7 146.9 38.9 57 O22 2.388 123.7 65.8 53.2 134.9 85.5 152.0 149.8 111.5 121.9 86.5 96.4 84 18 2.217 67.2 111.4 138.8 56.6 106.4 38.2 28.3 76.1 68.7 98.8 71.6 O9 0. -0.2523 0.9435 -0.0497 1.000 3.13 0 CO3 2.154 0 O4 1.557 164.1 0 O5 3.191 80.4 104.2 0 O6 2.744 51.1 118.3 128.3 0 O7 1.251 54.3 137.5 40.5 104.1 0 O13 2.681 108.0 58.4 82.1 95.7 118.4 0 O15 2.187 64.6 110.4 35.1 99.4 57.7 61.8 0 O16 2.345 147.2 48.7 85.9 144.3 96.9 99.4 116.3 0 2 2.219 71.9 93.4 124.9 32.8 124.6 63.7 89.8 138.6 0 13 2.348 121.8 42.8 122.3 79.4 160.0 41.8 102.4 90.7 50.8 0 18 2.360 127.7 54.6 146.4 84.8 136.7 102.2 163.7 60.4 85.3 62.7 52 O21 3.147 91.9 91.9 147.3 62.0 110.4 130.2 156.5 83.7 81.3 88.8 37.3 O10 0. -0.4082 1.0137 0.3467 1.000 1.84 0 CO2 1.807 0 O5 2.395 40.2 0 O7 3.093 68.1 49.5 0 O13 2.913 65.3 93.3 70.2 0 O15 1.276 62.3 51.4 10.4 60.3 0 O17 2.316 37.8 17.5 67.0 100.7 68.3 0 O21 1.571 38.1 40.9 89.4 101.9 88.8 23.9 0 3 2.258 33.5 72.8 82.1 39.4 72.5 71.1 64.3 0 15 2.242 133.2 103.3 65.1 98.8 71.5 117.2 139.0 135.5 6 O6 2.876 111.5 116.8 160.5 128.3 167.8 100.3 81.1 108.5 112.2 25 O11 2.729 157.3 120.8 110.8 136.9 119.7 119.8 121.1 165.2 51.2 61.5 29 O12 2.855 73.0 113.3 116.2 47.9 105.9 106.5 89.5 41.9 129.9 80.9 123.4 44 O18 2.560 107.8 69.3 52.4 117.3 62.6 80.2 100.7 133.2 38.4 112.5 61.2 51 O20 3.199 135.7 135.0 152.6 127.5 161.1 120.9 104.6 125.2 89.7 24.5 41.7 55 O22 2.834 112.6 152.7 134.3 69.8 126.8 142.3 119.8 80.9 100.5 64.8 84.8 58 O22 3.121 97.7 72.0 104.4 163.0 112.9 62.8 61.4 125.1 93.0 56.2 60.1 67 6 2.079 71.5 101.8 138.7 85.2 130.4 86.5 63.0 58.8 154.3 49.7 109.8 73 10 1.969 128.8 139.5 90.3 63.7 88.3 156.4 164.7 100.5 53.3 103.3 73.2 O11 0. 0.2271 1.0277 0.3047 1.000 1.70 0 CO1 2.075 0 O4 2.633 43.1 0 O8 2.966 111.9 105.8 0 O13 3.022 90.2 47.1 89.9 0 O16 2.966 20.4 36.1 94.2 79.7 0 O18 2.694 41.4 84.4 106.1 131.6 54.3 0 4 1.770 66.6 77.0 174.2 95.7 85.3 69.0 0 12 2.163 87.5 50.8 117.3 28.7 86.7 123.3 68.4 0 14 2.105 58.6 34.9 135.7 50.2 64.1 92.0 48.9 31.3 7 O6 2.867 149.9 166.0 66.7 119.4 151.4 108.8 111.5 120.6 144.4 19 O10 2.729 93.6 131.9 110.7 155.7 110.2 56.3 64.2 127.5 113.0 61.8 43 O17 3.184 151.9 115.9 90.2 72.1 151.4 149.8 93.0 66.4 93.6 54.2 94.4 46 O19 3.120 135.7 95.9 55.0 51.8 117.4 160.6 130.1 69.4 99.3 70.1 130.6 50 O20 2.157 174.4 141.6 71.0 94.6 164.3 133.8 109.9 95.3 123.0 26.0 80.9 57 O22 2.947 97.6 126.4 47.6 136.6 93.1 67.4 126.6 164.9 156.1 58.2 66.6 80 15 2.192 47.4 79.1 142.5 116.9 67.7 36.6 32.4 95.0 66.9 114.2 52.8 82 16 1.950 90.8 74.8 147.8 66.7 102.4 106.0 37.4 38.2 40.3 104.8 89.3 83 17 2.401 123.5 82.3 92.9 38.0 117.2 159.2 92.4 37.0 68.0 86.2 124.8 O12 0. 0.1623 0.7353 0.4980 1.000 2.27 0 O5 3.162 0 O8 1.663 75.6 0 O17 3.183 13.1 65.8 0 O19 1.535 42.2 112.3 48.0 0 11 1.990 35.0 50.3 34.5 77.0 0 17 2.282 45.5 61.3 33.8 56.5 60.8 20 O10 2.855 140.0 124.5 137.6 99.7 169.9 109.3 31 O13 2.344 92.5 71.7 81.2 84.8 102.7 47.4 67.3 57 O22 1.927 150.3 83.0 146.8 164.7 115.4 136.4 69.6 100.2 61 1 2.234 85.3 145.4 90.0 43.0 119.7 84.7 58.4 80.8 123.1 63 3 1.912 88.2 118.9 86.1 52.5 120.6 65.6 52.1 50.2 120.5 30.6 66 5 2.228 89.4 144.5 102.3 71.5 100.3 127.0 87.5 142.1 96.5 61.6 92.0 68 6 1.850 120.7 163.2 131.0 84.4 141.0 132.3 46.6 109.4 80.2 47.9 69.1 69 7 2.038 118.6 140.3 131.7 98.9 119.5 155.4 70.2 137.4 67.6 74.2 99.3 O13 0. -0.1450 1.1606 0.1923 1.000 1.64 0 O4 2.290 0 O9 2.681 35.4 0 O10 2.913 105.3 74.9 0 O11 3.022 57.5 86.4 113.4 0 O15 2.536 79.6 49.5 25.9 102.4 0 3 1.848 99.7 94.3 50.8 68.4 58.8 0 12 1.530 63.1 98.1 156.0 42.7 138.5 108.2 0 13 1.820 44.2 59.3 129.9 84.4 107.3 143.6 57.7 0 14 2.327 38.1 72.8 141.1 44.0 116.8 111.0 25.4 41.2 0 19 2.151 53.3 85.3 158.5 56.1 133.0 124.4 19.8 38.0 18.2 14 O8 2.411 156.1 164.6 98.2 109.0 124.0 91.7 93.4 120.6 118.1 103.0 29 O12 2.344 151.4 138.5 64.7 100.3 89.3 52.6 114.6 161.5 137.3 132.3 40.9 40 O16 2.432 84.8 106.5 158.1 88.4 151.9 147.9 45.7 47.3 55.4 37.4 74.7 45 O18 2.977 99.1 88.2 102.5 140.8 103.2 150.8 100.1 59.9 97.5 84.8 79.8 46 O19 2.684 118.7 127.0 76.3 66.0 91.8 34.5 90.8 147.8 107.1 110.6 62.6 83 17 1.859 105.7 138.7 121.9 52.6 135.0 76.4 50.1 106.3 73.5 68.9 56.6 O14 0. -0.7737 1.0409 -0.2360 1.000 3.44 0 CO3 2.115 0 O6 2.134 61.7 0 15 2.153 49.6 94.6 0 21 1.571 31.9 84.4 18.1 2 O4 3.072 109.1 163.6 70.1 82.2 5 O5 2.605 120.7 65.1 114.0 122.0 114.9 12 O8 1.915 85.2 104.7 112.4 100.8 87.2 133.0 39 O16 3.196 83.6 144.8 63.3 66.4 32.6 147.4 64.6 42 O17 3.039 121.9 61.9 124.6 130.2 121.5 11.8 121.6 153.1 44 O18 3.117 38.4 98.9 28.7 19.9 70.7 141.3 84.0 48.5 150.1 47 O19 2.071 168.5 110.0 141.7 159.6 80.9 56.8 89.8 103.6 53.0 151.1 49 O20 1.967 98.5 37.4 126.8 120.8 151.1 39.7 103.5 167.8 30.8 136.3 72.6 59 1 2.409 140.3 133.2 131.7 137.5 62.9 95.6 56.6 71.2 90.4 118.4 39.0 71 9 1.705 82.1 81.7 48.5 61.4 83.5 66.1 160.8 99.6 77.4 77.1 105.2 85 18 2.429 127.5 157.5 106.4 113.5 39.0 111.7 60.0 47.4 110.0 95.8 57.2 88 20 2.163 132.2 107.3 89.2 106.5 67.8 48.2 139.4 99.8 57.5 114.5 56.1 O15 0. -0.3507 0.9578 0.2118 1.000 2.40 0 CO2 1.659 0 CO3 2.321 161.6 0 O4 3.096 87.2 84.2 0 O5 1.884 51.3 114.2 99.5 0 O7 1.851 113.9 48.0 57.6 79.3 0 O9 2.187 111.4 57.0 28.1 103.0 34.8 0 O10 1.276 74.7 121.6 139.8 96.7 162.5 158.6 0 O13 2.536 77.4 107.7 46.7 121.8 102.8 68.7 93.8 0 O17 2.192 40.4 129.1 109.8 18.5 97.8 119.4 79.0 117.4 0 O21 2.002 34.1 148.4 121.2 48.1 127.3 142.3 51.7 103.7 29.6 0 3 2.236 33.5 151.8 71.0 83.7 121.5 99.2 74.5 45.0 73.8 59.7 0 15 2.200 148.8 46.5 121.5 125.7 93.3 99.6 75.1 112.3 124.7 116.7 139.7 44 O18 2.276 128.7 50.6 130.4 84.8 75.3 102.5 87.5 152.8 89.5 98.3 157.3 73 10 2.313 117.1 80.8 102.3 154.8 123.5 102.2 58.3 67.4 137.2 108.5 91.4 O16 0. 0.0293 0.8338 -0.0078 1.000 3.33 0 CO1 1.253 0 O4 1.762 71.3 0 O7 2.787 133.4 65.9 0 O9 2.345 112.7 41.6 26.5 0 O11 2.966 35.4 61.6 104.6 94.1 0 O18 2.593 38.0 109.1 158.4 149.8 57.5 0 16 2.285 168.6 105.0 49.0 65.2 152.5 145.1 0 18 2.368 87.6 53.4 81.6 60.1 104.3 113.1 81.8 0 20 2.116 131.2 97.4 43.0 67.5 96.8 121.7 59.4 124.3 3 O4 3.186 125.8 161.1 95.3 120.2 126.2 87.8 59.8 128.1 65.7 13 O8 2.938 77.2 94.4 122.8 107.1 111.5 77.8 92.6 47.9 151.6 97.3 32 O13 2.432 101.9 146.3 123.9 134.5 130.1 72.6 75.0 94.2 110.2 45.7 52.3 33 O14 3.196 45.1 69.8 127.5 101.7 76.6 64.2 123.6 49.0 167.2 127.0 36.1 66 5 2.269 97.7 141.2 104.0 128.5 87.5 65.9 91.7 165.4 61.3 38.8 120.0 70 8 2.234 69.8 135.0 134.6 154.7 73.6 34.5 117.3 143.7 91.6 57.6 98.1 76 12 1.750 140.4 135.2 85.2 100.3 163.2 109.5 36.5 90.5 80.9 37.9 72.5 78 13 1.796 107.4 165.4 109.4 135.7 108.4 69.8 79.0 141.0 72.2 19.3 99.5 79 14 2.215 150.8 136.9 71.5 95.4 139.3 112.9 36.3 114.7 51.8 25.1 103.2 87 19 1.492 153.8 134.2 69.1 92.6 141.4 115.9 33.1 112.0 51.6 28.1 102.6 O17 0. -0.2522 0.8093 0.4529 1.000 2.26 0 CO2 1.421 0 O5 0.723 85.9 0 O7 3.054 72.0 19.0 0 O8 2.925 60.0 104.7 106.9 0 O10 2.316 51.3 87.4 68.7 108.9 0 O12 3.183 78.5 81.8 91.7 31.2 129.3 0 O15 2.192 49.2 55.9 36.9 105.9 32.7 109.9 0 O19 2.439 101.6 68.3 84.3 58.5 146.0 27.9 115.6 0 O20 1.683 161.4 76.0 91.1 120.5 130.3 94.7 119.9 68.1 0 O21 1.087 51.1 121.3 102.4 87.6 35.9 117.9 65.5 145.7 143.9 0 1 2.369 30.4 114.5 102.2 45.2 65.7 74.3 76.9 102.1 162.7 43.7 0 11 1.910 42.5 79.0 77.8 29.7 93.2 36.1 79.3 60.0 127.6 88.3 47.2 0 17 1.810 103.9 119.5 134.4 44.9 144.1 44.6 150.6 51.3 82.1 109.5 80.8 8 O6 2.771 149.4 67.3 78.3 139.2 110.6 110.3 101.4 82.5 20.2 131.7 175.4 26 O11 3.184 152.0 110.0 127.9 93.1 147.8 81.2 158.5 65.9 39.1 126.6 124.5 35 O14 3.039 125.6 47.4 66.1 101.1 131.2 69.9 102.6 42.7 36.7 167.1 141.6 44 O18 3.146 94.7 57.2 48.4 151.5 53.3 138.9 46.3 121.4 79.0 85.2 118.0 58 O22 2.915 118.9 115.8 110.6 139.5 72.2 154.7 95.2 139.3 73.8 70.1 110.7 O18 0. 0.3811 0.8406 0.1174 1.000 2.85 0 CO1 1.782 0 O11 2.694 50.3 0 O16 2.593 25.7 68.2 1 CO3 1.965 94.5 113.5 104.7 4 O5 2.820 158.2 107.9 161.3 93.7 9 O6 2.927 134.4 120.1 111.6 123.1 53.3 11 O7 2.542 137.7 132.7 143.8 43.4 52.4 84.4 19 O10 2.560 107.4 62.5 130.1 88.3 52.6 99.3 74.6 32 O13 2.977 71.9 119.4 51.2 84.3 129.1 85.9 100.7 172.5 33 O14 3.117 52.6 82.0 67.4 42.0 131.1 156.7 85.2 97.9 75.7 36 O15 2.276 126.1 90.4 151.7 65.9 41.7 94.9 44.8 29.9 144.9 92.2 41 O17 3.146 146.8 96.6 151.6 103.3 12.4 54.2 63.9 46.5 136.9 136.4 44.2 57 O22 3.137 98.1 60.1 96.6 153.4 66.9 60.5 119.2 65.5 121.9 142.1 87.8 62 2 1.893 114.6 125.6 89.3 120.1 78.2 26.2 94.7 125.4 60.2 135.2 118.7 69 7 2.237 92.7 87.1 74.3 157.8 87.3 42.9 127.3 109.5 78.0 141.5 124.8 70 8 1.472 82.2 94.5 59.3 140.6 103.9 52.6 129.8 130.2 57.2 123.4 144.4 80 15 1.606 60.6 54.4 85.7 59.1 107.3 159.3 87.9 60.1 114.5 40.1 66.5 90 21 1.725 64.5 79.7 83.4 35.2 114.5 158.1 74.5 81.0 92.2 18.1 74.4 92 22 2.120 105.1 145.1 99.6 35.6 93.3 94.8 45.3 116.1 57.7 63.3 87.3 O19 0. -0.0136 0.6519 0.4182 1.000 2.85 0 O5 2.273 0 O8 2.656 80.1 0 O12 1.535 110.8 35.4 0 O17 2.439 17.2 69.9 104.1 0 O20 2.391 41.7 106.5 141.9 40.8 0 11 2.222 50.3 36.4 60.7 48.1 88.7 0 17 1.923 64.4 51.0 81.7 47.2 63.2 62.8 0 20 1.993 55.1 100.9 104.0 71.6 81.1 66.8 117.2 15 O8 2.815 109.0 154.0 139.6 111.9 71.1 159.2 109.8 104.1 26 O11 3.120 79.2 100.1 122.0 68.6 43.6 108.8 50.3 124.4 59.7 31 O13 2.684 108.0 53.7 60.4 90.9 98.6 86.9 43.8 153.7 100.5 62.2 35 O14 2.071 73.5 153.6 163.1 84.3 51.7 119.9 114.1 64.3 42.8 74.5 135.0 53 O21 3.178 170.4 108.3 78.6 161.9 129.4 139.3 117.0 125.6 61.4 94.6 74.8 61 1 1.528 155.5 123.5 93.7 156.7 117.3 153.7 123.2 118.8 47.0 89.3 85.0 63 3 1.562 142.9 89.9 76.2 126.8 110.5 126.2 81.5 161.3 67.9 67.4 42.0 66 5 2.269 115.8 97.4 68.6 129.4 140.0 92.4 148.5 63.0 99.9 158.8 121.4 68 6 2.286 149.9 89.0 53.6 154.9 163.9 106.8 127.8 100.5 93.0 130.6 87.1 86 18 2.176 139.0 135.2 99.9 153.6 117.9 143.9 149.5 92.1 50.8 107.3 110.7 O20 0. -0.3237 0.6432 0.4249 1.000 2.96 0 O5 1.663 0 O17 1.683 24.9 0 O19 2.391 65.4 71.2 0 O21 2.640 34.7 14.1 84.7 0 17 2.295 67.3 51.3 48.4 57.7 8 O6 1.325 118.9 133.9 133.9 126.4 173.7 15 O8 3.048 120.9 132.1 60.9 145.3 93.0 84.6 21 O10 3.199 141.8 123.0 143.6 109.8 110.7 64.0 97.2 26 O11 2.157 132.2 111.4 86.5 109.7 65.2 108.5 66.9 57.4 35 O14 1.967 91.3 112.5 55.7 125.4 103.5 78.2 37.6 124.5 104.1 58 O22 2.931 87.0 72.7 141.2 58.7 96.9 82.7 152.1 54.8 93.7 157.2 O21 0. -0.2830 0.9119 0.4992 1.000 1.76 0 CO2 1.124 0 O5 1.587 67.1 0 O8 3.078 51.3 79.1 0 O10 1.571 82.4 98.7 131.1 0 O15 2.002 55.9 62.1 106.0 39.6 0 O17 1.087 80.0 22.9 71.7 120.2 84.9 0 O20 2.640 101.2 36.7 89.8 117.3 91.8 22.1 0 1 1.753 50.4 110.7 41.0 99.7 98.1 110.9 130.6 0 3 2.118 28.4 95.3 58.1 73.8 65.7 107.8 129.5 32.5 0 11 2.169 28.1 58.7 29.0 110.0 77.9 61.7 83.6 52.2 48.8 0 17 2.401 84.7 65.2 42.4 162.4 122.8 45.3 53.9 80.9 99.8 56.6 6 O6 3.055 133.7 149.6 130.5 68.4 107.7 145.8 123.8 98.9 106.4 150.9 129.0 17 O9 3.147 129.4 138.5 86.4 119.6 158.9 115.6 105.5 79.9 109.6 115.4 77.9 46 O19 3.178 50.1 115.8 53.5 86.6 89.7 120.8 141.9 13.4 25.5 59.5 94.2 58 O22 2.742 158.5 95.4 140.5 88.4 105.5 88.1 66.0 151.0 160.4 149.4 99.6 67 6 1.956 91.5 157.7 92.5 71.3 101.4 164.1 165.3 54.1 63.0 105.1 121.1 84 18 1.914 81.0 124.2 45.8 121.8 131.3 111.1 120.5 33.3 65.7 71.5 67.4 O22 0. -0.4097 1.3008 -0.5653 1.000 3.27 0 O6 3.060 0 6 2.435 45.6 0 7 2.207 40.6 25.3 10 O6 2.831 141.5 160.1 140.1 16 O8 2.388 137.0 92.2 98.5 75.3 18 O10 2.834 58.3 45.7 68.8 151.0 100.9 22 O10 3.121 85.4 117.7 93.2 57.5 116.0 141.2 27 O11 2.947 108.4 101.6 81.6 59.5 66.6 146.1 53.4 30 O12 1.927 93.6 48.5 58.6 117.1 43.7 70.8 129.6 79.9 42 O17 2.915 55.2 100.5 87.4 88.3 160.7 98.4 45.0 96.4 146.0 45 O18 3.137 56.4 70.7 45.5 98.4 109.3 109.7 48.3 52.5 90.2 62.5 49 O20 2.931 25.4 70.0 65.2 121.5 162.2 67.4 73.8 115.2 118.5 33.5 65.2 54 O21 2.742 76.2 120.4 102.8 66.5 139.9 118.3 30.2 83.4 156.6 21.9 66.5 74 10 2.246 91.4 89.0 112.5 107.4 96.0 43.7 135.6 159.7 94.8 98.7 147.7 93 22 1.966 126.5 115.3 140.6 76.1 72.5 75.3 125.6 125.1 94.9 113.9 173.8 1 243. -0.0860 1.0135 0.5741 1.000 1.12 0 CO2 1.350 0 O8 2.097 92.0 0 O17 2.369 32.1 81.6 0 O21 1.753 39.9 105.8 25.4 0 3 1.138 59.6 106.7 91.7 91.7 29 O12 2.234 105.3 142.9 129.1 108.4 58.8 34 O14 2.409 138.2 49.7 130.0 150.1 110.4 100.3 46 O19 1.528 129.6 100.7 161.6 151.3 70.0 43.3 58.4 67 6 1.695 96.4 157.2 94.4 69.1 95.8 54.1 125.4 90.2 84 18 1.063 117.0 82.1 85.4 81.7 170.3 116.5 78.3 113.1 75.2 2 224. -0.3827 1.1458 -0.1541 1.000 2.71 0 O6 1.487 0 O9 2.219 93.4 0 7 1.398 87.5 99.5 0 8 1.097 129.7 109.9 46.0 45 O18 1.893 119.5 147.0 84.2 50.9 3 222. -0.1069 1.0557 0.4191 1.000 1.40 0 CO2 1.250 0 O10 2.258 53.0 0 O13 1.848 120.9 89.8 0 O15 2.236 47.0 33.0 76.1 0 O21 2.118 25.3 41.9 129.1 54.7 0 1 1.138 68.7 90.8 167.6 110.4 55.8 29 O12 1.912 131.8 86.0 77.1 111.4 107.2 90.6 46 O19 1.562 135.4 129.0 103.5 161.2 118.7 66.8 51.2 4 199. 0.3022 1.1077 0.1161 1.000 1.90 0 O11 1.770 0 14 1.633 76.3 72 9 1.296 166.7 93.3 75 10 1.544 119.6 153.3 73.3 80 15 1.178 93.9 114.0 82.7 87.6 82 16 1.206 79.4 56.9 102.0 102.6 169.6 5 197. -0.1530 1.1572 -0.1987 1.000 2.72 0 O4 2.009 0 6 1.468 109.1 0 7 1.124 130.8 45.0 0 8 1.231 113.3 94.5 50.8 0 13 0.976 52.0 150.0 125.1 76.8 30 O12 2.228 143.3 55.6 65.5 101.7 153.9 40 O16 2.269 96.1 154.7 115.2 72.6 49.5 104.8 48 O19 2.269 106.1 71.8 102.0 140.6 131.7 39.9 104.1 6 190. -0.2660 1.0971 -0.3831 1.000 3.48 0 O6 2.205 0 O22 2.435 82.4 0 5 1.468 100.3 102.7 0 7 1.042 64.7 65.0 49.7 18 O10 2.079 84.3 77.3 175.4 133.2 30 O12 1.850 132.7 51.3 83.5 84.7 93.0 48 O19 2.286 168.8 93.2 70.6 104.1 104.8 41.9 52 O21 1.956 94.3 122.8 133.6 157.5 45.7 117.0 96.7 60 1 1.695 147.7 123.9 92.2 139.9 84.1 78.0 41.9 56.8 7 169. -0.2938 1.1772 -0.2967 1.000 2.96 0 O6 1.997 0 O22 2.207 93.3 0 2 1.398 48.1 125.3 0 5 1.124 130.7 135.2 95.4 0 6 1.042 87.1 89.6 118.9 85.2 0 8 1.014 96.8 119.1 51.1 70.1 150.6 30 O12 2.038 134.2 53.8 176.4 84.3 64.7 125.7 45 O18 2.237 87.3 89.8 57.3 99.1 174.3 31.6 119.2 8 146. -0.2788 1.2219 -0.1633 1.000 2.42 0 O6 2.345 0 2 1.097 29.2 0 5 1.231 101.6 107.2 0 7 1.014 57.7 82.9 59.2 0 13 1.385 120.0 103.8 43.3 100.9 40 O16 2.234 172.7 144.6 75.7 124.5 53.5 45 O18 1.472 97.5 93.8 158.9 127.3 130.5 86.2 9 146. -0.3248 0.6518 0.0486 1.000 3.96 0 O7 1.874 0 20 1.693 64.3 35 O14 1.705 136.4 79.1 65 4 1.296 100.8 104.0 110.6 81 15 1.637 141.9 131.1 80.2 45.5 91 21 1.676 167.9 126.8 55.4 72.9 28.6 10 118. -0.4965 0.6679 -0.1642 1.000 4.53 0 O7 2.264 0 22 1.305 54.2 23 O10 1.969 165.5 132.9 37 O15 2.313 157.0 130.5 33.5 56 O22 2.246 91.6 60.6 84.2 110.2 65 4 1.544 78.4 131.5 91.2 97.0 117.4 11 110. -0.0276 0.8822 0.4287 1.000 1.98 0 CO2 1.291 0 O5 1.910 53.7 0 O8 1.580 123.5 131.6 0 O12 1.990 156.7 108.4 54.1 0 O17 1.910 48.1 21.8 113.5 109.4 0 O19 2.222 118.8 66.3 86.9 42.3 71.9 0 O21 2.169 24.2 45.3 109.4 133.0 30.1 101.2 12 109. 0.0390 1.1857 0.1531 1.000 1.59 0 O4 2.102 0 O11 2.163 76.2 0 O13 1.530 76.4 108.6 0 13 1.635 48.9 124.6 70.1 0 14 1.151 44.2 71.6 119.8 64.1 0 19 0.880 71.0 106.0 124.1 54.2 39.4 40 O16 1.750 111.3 155.9 95.5 64.0 97.4 58.5 82 16 1.362 108.1 62.4 167.5 121.9 67.3 68.2 93.7 83 17 1.465 136.1 80.4 76.7 143.3 150.7 152.2 105.2 92.7 13 82. -0.1175 1.1619 -0.0551 1.000 2.30 0 O4 1.605 0 O9 2.348 41.3 0 O13 1.820 83.7 79.0 0 5 0.976 99.3 88.8 157.8 0 8 1.385 132.7 93.1 102.0 59.9 0 12 1.635 80.9 109.0 52.2 149.9 139.1 0 14 1.534 57.4 98.3 87.4 112.8 166.4 42.4 0 19 1.329 85.3 125.1 84.6 117.4 141.7 32.5 28.4 40 O16 1.796 139.0 163.4 84.5 106.1 88.2 61.1 83.0 54.6 14 82. 0.0811 1.1197 0.0374 1.000 2.14 0 O4 1.508 0 O11 2.105 92.1 0 O13 2.327 69.6 85.8 0 4 1.633 128.0 54.8 133.6 0 12 1.151 103.6 77.2 34.8 105.5 0 13 1.534 63.7 135.2 51.4 167.2 73.5 0 19 0.731 122.4 120.1 67.1 109.3 49.8 60.0 40 O16 2.215 116.4 124.7 64.7 115.5 51.6 53.6 6.5 82 16 1.403 154.2 63.9 97.8 46.0 63.6 126.5 68.1 74.6 15 79. -0.6389 1.0039 0.0703 1.000 2.70 0 O10 2.242 0 O14 2.153 155.6 0 O15 2.200 33.4 129.0 0 21 0.820 131.6 36.4 98.3 25 O11 2.192 76.0 123.3 107.4 149.6 44 O18 1.606 81.6 111.2 71.5 84.0 89.0 64 4 1.178 89.7 91.3 117.3 126.5 53.7 142.6 71 9 1.637 113.0 51.3 114.4 78.3 104.5 161.9 51.7 16 79. -0.2175 0.7017 -0.1609 1.000 4.31 0 O7 2.150 0 O16 2.285 77.8 28 O11 1.950 151.0 129.1 65 4 1.206 90.3 136.7 63.1 76 12 1.362 127.1 49.8 79.4 120.9 79 14 1.403 111.0 69.1 75.8 77.1 49.2 87 19 1.318 96.7 38.2 100.8 104.5 38.3 31.0 17 72. -0.0686 0.7330 0.6434 1.000 1.96 0 O5 2.255 0 O8 2.081 94.4 0 O12 2.282 88.4 44.5 0 O17 1.810 16.2 97.2 101.5 0 O19 1.923 65.4 83.0 41.7 81.5 0 O20 2.295 42.9 135.2 108.8 46.6 68.4 0 O21 2.401 39.7 86.4 109.1 25.3 102.8 68.4 26 O11 2.401 97.4 163.7 124.4 97.3 91.7 54.6 109.9 31 O13 1.859 154.9 75.2 68.1 169.6 90.4 135.7 156.0 89.4 77 12 1.465 149.9 110.3 121.2 137.1 132.6 114.4 122.7 62.6 53.2 18 71. -0.0903 0.9782 -0.2849 1.000 3.59 0 O4 1.933 0 O9 2.360 41.0 0 O16 2.368 47.0 59.5 13 O8 2.217 116.9 137.3 79.6 33 O14 2.429 88.8 129.5 83.6 48.4 48 O19 2.176 112.6 137.9 134.9 79.7 53.1 52 O21 1.914 135.3 94.3 119.9 96.0 135.6 101.8 60 1 1.063 152.5 150.0 149.1 69.5 76.3 40.2 65.0 19 69. 0.0547 1.1927 0.0349 1.000 1.89 0 O4 1.997 0 O13 2.151 66.9 0 12 0.880 84.3 36.1 0 13 1.329 53.2 57.4 93.3 0 14 0.731 39.6 94.7 90.8 91.6 40 O16 1.492 131.3 81.6 91.4 78.9 170.3 82 16 1.318 116.2 109.6 73.6 164.7 81.0 108.7 89 20 1.668 110.3 155.9 163.9 100.9 96.5 83.9 93.3 20 67. -0.1294 0.7375 0.1566 1.000 3.29 0 O5 1.988 0 O7 1.903 75.5 0 O16 2.116 137.4 87.6 0 O19 1.993 69.6 144.9 121.0 0 9 1.693 83.9 62.5 122.5 109.0 35 O14 2.163 77.6 109.5 144.8 59.6 50.7 87 19 1.668 170.1 95.6 44.5 118.8 88.2 101.8 21 63. -0.6430 0.9795 -0.0420 1.000 3.10 0 CO3 1.139 0 O14 1.571 101.4 0 15 0.820 131.3 125.5 44 O18 1.725 84.0 142.0 67.8 71 9 1.676 126.7 63.3 73.1 140.7 22 53. -0.5552 0.7935 -0.1486 1.000 4.05 0 CO3 1.259 0 O7 1.837 65.8 0 10 1.305 156.0 90.6 44 O18 2.120 65.4 79.6 116.3 56 O22 1.966 102.2 116.5 84.1 154.9 Atom Code x y z Height Symmetry transformation CO3 1 0.4585 0.9201 -0.1021 3.13 1.0000+X 0.0000+Y 0.0000+Z O4 2 -1.0563 1.0035 -0.0058 3.05 -1.0000+X 0.0000+Y 0.0000+Z O4 3 0.0563 0.5035 0.0058 4.50 0.0000-X -0.5000+Y 0.0000-Z O5 4 0.7400 0.7942 0.3507 2.27 1.0000+X 0.0000+Y 0.0000+Z O5 5 -0.7400 1.2942 -0.3507 2.81 -1.0000-X 0.5000+Y 0.0000-Z O6 6 -0.5287 1.0812 0.6860 0.71 0.0000+X 0.0000+Y 1.0000+Z O6 7 0.4713 1.0812 0.6860 0.39 1.0000+X 0.0000+Y 1.0000+Z O6 8 -0.4713 0.5812 0.3140 3.54 -1.0000-X -0.5000+Y 0.0000-Z O6 9 0.5287 0.5812 0.3140 3.22 0.0000-X -0.5000+Y 0.0000-Z O6 10 -0.4713 1.5812 -0.6860 2.59 -1.0000-X 0.5000+Y -1.0000-Z O7 11 0.6701 0.8443 0.0078 3.05 1.0000+X 0.0000+Y 0.0000+Z O8 12 -0.8677 0.8739 -0.3742 4.46 -1.0000+X 0.0000+Y -1.0000+Z O8 13 0.1323 0.8739 -0.3742 4.15 0.0000+X 0.0000+Y -1.0000+Z O8 14 -0.1323 1.3739 0.3742 0.36 0.0000-X 0.5000+Y 1.0000-Z O8 15 -0.1323 0.3739 0.3742 4.03 0.0000-X -0.5000+Y 1.0000-Z O8 16 -0.1323 1.3739 -0.6258 3.08 0.0000-X 0.5000+Y 0.0000-Z O9 17 -0.2523 0.9435 0.9503 0.41 0.0000+X 0.0000+Y 1.0000+Z O10 18 -0.4082 1.0137 -0.6533 4.56 0.0000+X 0.0000+Y -1.0000+Z O10 19 0.5918 1.0137 0.3467 1.52 1.0000+X 0.0000+Y 0.0000+Z O10 20 0.4082 0.5137 0.6533 2.59 0.0000-X -0.5000+Y 1.0000-Z O10 21 -0.5918 0.5137 0.6533 2.90 -1.0000-X -0.5000+Y 1.0000-Z O10 22 -0.5918 1.5137 -0.3467 1.95 -1.0000-X 0.5000+Y 0.0000-Z O10 23 -0.5918 0.5137 -0.3467 5.63 -1.0000-X -0.5000+Y 0.0000-Z O11 24 -0.7729 1.0277 -0.6953 4.74 -1.0000+X 0.0000+Y -1.0000+Z O11 25 -0.7729 1.0277 0.3047 2.02 -1.0000+X 0.0000+Y 0.0000+Z O11 26 -0.2271 0.5277 0.6953 2.62 0.0000-X -0.5000+Y 1.0000-Z O11 27 -0.2271 1.5277 -0.3047 1.67 0.0000-X 0.5000+Y 0.0000-Z O11 28 -0.2271 0.5277 -0.3047 5.35 0.0000-X -0.5000+Y 0.0000-Z O12 29 -0.1623 1.2353 0.5020 0.53 0.0000-X 0.5000+Y 1.0000-Z O12 30 -0.1623 1.2353 -0.4980 3.25 0.0000-X 0.5000+Y 0.0000-Z O13 31 0.1450 0.6606 0.8077 1.71 0.0000-X -0.5000+Y 1.0000-Z O13 32 0.1450 0.6606 -0.1923 4.43 0.0000-X -0.5000+Y 0.0000-Z O14 33 0.2263 1.0409 -0.2360 3.13 1.0000+X 0.0000+Y 0.0000+Z O14 34 0.2263 1.0409 0.7640 0.40 1.0000+X 0.0000+Y 1.0000+Z O14 35 -0.2263 0.5409 0.2360 3.82 -1.0000-X -0.5000+Y 0.0000-Z O15 36 0.6493 0.9578 0.2118 2.08 1.0000+X 0.0000+Y 0.0000+Z O15 37 -0.6493 0.4578 -0.2118 5.48 -1.0000-X -0.5000+Y 0.0000-Z O16 38 0.0293 0.8338 0.9922 0.61 0.0000+X 0.0000+Y 1.0000+Z O16 39 -0.9707 0.8338 -0.0078 3.65 -1.0000+X 0.0000+Y 0.0000+Z O16 40 -0.0293 1.3338 0.0078 1.47 0.0000-X 0.5000+Y 0.0000-Z O17 41 0.7478 0.8093 0.4529 1.94 1.0000+X 0.0000+Y 0.0000+Z O17 42 -0.7478 1.3093 -0.4529 3.04 -1.0000-X 0.5000+Y 0.0000-Z O17 43 0.2522 1.3093 0.5471 0.00 0.0000-X 0.5000+Y 1.0000-Z O18 44 -0.6189 0.8406 0.1174 3.17 -1.0000+X 0.0000+Y 0.0000+Z O18 45 -0.3811 1.3406 -0.1174 1.89 0.0000-X 0.5000+Y 0.0000-Z O19 46 0.0136 1.1519 0.5818 0.56 0.0000-X 0.5000+Y 1.0000-Z O19 47 -0.9864 1.1519 -0.4182 3.60 -1.0000-X 0.5000+Y 0.0000-Z O19 48 0.0136 1.1519 -0.4182 3.28 0.0000-X 0.5000+Y 0.0000-Z O20 49 -0.6763 1.1432 -0.4249 3.55 -1.0000-X 0.5000+Y 0.0000-Z O20 50 0.3237 1.1432 0.5751 0.51 0.0000-X 0.5000+Y 1.0000-Z O20 51 -0.6763 1.1432 0.5751 0.83 -1.0000-X 0.5000+Y 1.0000-Z O21 52 -0.2830 0.9119 -0.5008 4.48 0.0000+X 0.0000+Y -1.0000+Z O21 53 0.2830 0.4119 0.5008 3.42 0.0000-X -0.5000+Y 1.0000-Z O21 54 -0.7170 1.4119 -0.4992 2.78 -1.0000-X 0.5000+Y 0.0000-Z O22 55 -0.4097 1.3008 0.4347 0.55 0.0000+X 0.0000+Y 1.0000+Z O22 56 -0.5903 0.8008 -0.4347 4.81 -1.0000-X -0.5000+Y -1.0000-Z O22 57 0.4097 0.8008 0.5653 1.77 0.0000-X -0.5000+Y 0.0000-Z O22 58 -0.5903 0.8008 0.5653 2.09 -1.0000-X -0.5000+Y 0.0000-Z 1 59 -1.0860 1.0135 -0.4259 4.16 -1.0000+X 0.0000+Y -1.0000+Z 1 60 -0.0860 1.0135 -0.4259 3.84 0.0000+X 0.0000+Y -1.0000+Z 1 61 0.0860 0.5135 0.4259 3.31 0.0000-X -0.5000+Y 1.0000-Z 2 62 0.3827 0.6458 0.1541 3.47 0.0000-X -0.5000+Y 0.0000-Z 3 63 0.1069 0.5557 0.5809 2.73 0.0000-X -0.5000+Y 1.0000-Z 4 64 -0.6978 1.1077 0.1161 2.22 -1.0000+X 0.0000+Y 0.0000+Z 4 65 -0.3022 0.6077 -0.1161 4.56 0.0000-X -0.5000+Y 0.0000-Z 5 66 0.1530 0.6572 0.1987 3.38 0.0000-X -0.5000+Y 0.0000-Z 6 67 -0.2660 1.0971 0.6169 0.75 0.0000+X 0.0000+Y 1.0000+Z 6 68 0.2660 0.5971 0.3831 3.06 0.0000-X -0.5000+Y 0.0000-Z 7 69 0.2938 0.6772 0.2967 2.99 0.0000-X -0.5000+Y 0.0000-Z 8 70 0.2788 0.7219 0.1633 3.20 0.0000-X -0.5000+Y 0.0000-Z 9 71 -0.6752 1.1518 -0.0486 2.50 -1.0000-X 0.5000+Y 0.0000-Z 9 72 0.3248 1.1518 -0.0486 2.18 0.0000-X 0.5000+Y 0.0000-Z 10 73 -0.5035 1.1679 0.1642 1.80 -1.0000-X 0.5000+Y 0.0000-Z 10 74 -0.5035 1.1679 -0.8358 4.52 -1.0000-X 0.5000+Y -1.0000-Z 10 75 0.4965 1.1679 0.1642 1.48 0.0000-X 0.5000+Y 0.0000-Z 12 76 -0.0390 0.6857 -0.1531 4.29 0.0000-X -0.5000+Y 0.0000-Z 12 77 -0.0390 0.6857 0.8469 1.57 0.0000-X -0.5000+Y 1.0000-Z 13 78 0.1175 0.6619 0.0551 3.76 0.0000-X -0.5000+Y 0.0000-Z 14 79 -0.0811 0.6197 -0.0374 4.23 0.0000-X -0.5000+Y 0.0000-Z 15 80 0.3611 1.0039 0.0703 2.39 1.0000+X 0.0000+Y 0.0000+Z 15 81 -0.3611 0.5039 -0.0703 4.84 -1.0000-X -0.5000+Y 0.0000-Z 16 82 0.2175 1.2017 0.1609 1.46 0.0000-X 0.5000+Y 0.0000-Z 17 83 0.0686 1.2330 0.3566 0.86 0.0000-X 0.5000+Y 1.0000-Z 18 84 -0.0903 0.9782 0.7151 0.87 0.0000+X 0.0000+Y 1.0000+Z 18 85 -1.0903 0.9782 -0.2849 3.91 -1.0000+X 0.0000+Y 0.0000+Z 18 86 0.0903 0.4782 0.2849 3.82 0.0000-X -0.5000+Y 0.0000-Z 19 87 -0.0547 0.6927 -0.0349 3.95 0.0000-X -0.5000+Y 0.0000-Z 20 88 -0.8706 1.2375 -0.1566 2.54 -1.0000-X 0.5000+Y 0.0000-Z 20 89 0.1294 1.2375 -0.1566 2.22 0.0000-X 0.5000+Y 0.0000-Z 21 90 0.3570 0.9795 -0.0420 2.78 1.0000+X 0.0000+Y 0.0000+Z 21 91 -0.3570 0.4795 0.0420 4.62 -1.0000-X -0.5000+Y 0.0000-Z 22 92 0.4448 0.7935 -0.1486 3.73 1.0000+X 0.0000+Y 0.0000+Z 22 93 -0.4448 1.2935 -0.8514 4.09 -1.0000-X 0.5000+Y -1.0000-Z 0.1 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + zhunc5 finished at 17:17:19 Total elapsed time: 5.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++