+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-1 + + zhu0 started at 17:14:48 on 01-May-1998 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 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 780 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 8. 10. 7. 119.17 780 Unique reflections, of which 780 observed R(int) = 0.0000 R(sigma) = 0.0522 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. 23. 39. 44. 51. 43. 48. 66. 100. 131. 212. 9. N(measured) 6. 8. 23. 39. 44. 51. 43. 48. 66. 100. 131. 212. 9. 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 = 1627 / 3900 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 218 159 113 86 64 46 34 18 13 3 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.470 0.502 0.573 0.591 0.2 seconds elapsed time SUMMARY OF PARAMETERS FOR Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 117 mtpr 40 mnqr 10 TREF np 500. nE 175 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -13 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 117 Reflections and 1097. unique TPR for phase annealing 143 Phases refined using 1593. unique TPR 143 Reflections and 1593. unique TPR for R(alpha) 0.3 seconds elapsed time 170 Unique negative quartets found, 170 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 1686 / 8955 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 0 1.734 0.01 0 2 2 2.060 0.39 2 4 2 1.900 0.42 4 4 2 1.994 0.47 6 4 0 2.044 0.81 2 0 0 1.330 0.26 0 0 2 1.390 0.90 2 6 2 1.636 0.47 -2 8 2 2.043 0.43 0 4 0 1.361 1.00 2 2 2 1.363 0.60 0 8 0 1.301 1.00 -2 4 4 1.272 0.55 -2 6 2 1.386 0.57 -6 2 4 1.362 0.42 2 2 4 1.380 0.50 4 2 0 1.327 0.44 0 2 6 1.639 0.42 -2 6 4 1.484 0.55 -2 2 6 1.702 0.39 4 2 2 1.237 0.48 -4 0 6 1.357 0.18 4 6 2 1.325 0.49 4 2 4 1.408 0.46 -4 4 6 1.332 0.46 Expected value of Sigma-1 = 0.848 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 2 0 1.734 180 sigma-1 = 0.005 3 2 0 1.887 random phase 3 3 0 1.996 random phase -3 4 2 1.818 random phase 6 4 0 2.044 0 sigma-1 = 0.808 1 1 1 1.458 random phase 0 0 2 1.390 0 sigma-1 = 0.903 -2 1 2 1.299 random phase 0 4 0 1.361 0 sigma-1 = 1.000 -1 3 1 1.336 random phase -1 3 2 1.211 random phase 0 8 0 1.301 0 sigma-1 = 1.000 -2 1 5 1.595 random phase -1 3 5 1.427 random phase 0 3 2 1.309 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 85 Unique NQR employed in phase annealing 125 Parallel refinements, highest memory = 2440 / 42494 0.1 seconds elapsed time STRUCTURE SOLUTION for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 Phase annealing cycle: 1 Beta = 0.08855 Ralpha 0.271 0.112 0.122 0.106 0.060 0.070 0.268 0.113 0.126 0.091 0.062 0.073 0.212 0.070 0.135 0.187 0.123 0.075 0.187 0.067 Nqual -0.021 0.175 0.001 0.366-0.221 0.577-0.067-0.048 0.374 0.607 0.654 0.735-0.442 0.420 0.781 0.431-0.349 0.765-0.072 0.278 Mabs 0.755 0.950 0.937 0.978 1.111 1.137 0.754 0.952 0.906 1.112 1.177 1.202 0.805 1.210 0.946 0.826 0.904 1.139 0.823 1.069 Phase annealing cycle: 2 Beta = 0.09839 Ralpha 0.152 0.090 0.097 0.088 0.079 0.079 0.197 0.123 0.121 0.097 0.077 0.081 0.142 0.081 0.131 0.161 0.111 0.076 0.115 0.084 Nqual -0.208 0.301 0.357 0.248 0.337 0.569-0.055-0.217 0.326 0.344 0.490 0.342 0.105 0.324 0.808 0.547-0.209 0.606 0.205 0.813 Mabs 0.877 1.087 1.067 1.111 1.266 1.239 0.820 0.980 0.988 1.125 1.279 1.272 0.912 1.269 0.972 0.885 0.991 1.254 0.958 1.236 Phase annealing cycle: 3 Beta = 0.10932 Ralpha 0.130 0.090 0.093 0.096 0.079 0.080 0.205 0.099 0.135 0.099 0.077 0.079 0.135 0.081 0.125 0.162 0.117 0.079 0.121 0.083 Nqual -0.549 0.517 0.573 0.348 0.492 0.337-0.047 0.027 0.339 0.235 0.478 0.492-0.040 0.324 0.796 0.527-0.052 0.496 0.326 0.811 Mabs 0.943 1.092 1.107 1.124 1.279 1.272 0.822 1.030 0.975 1.112 1.276 1.279 0.941 1.269 0.976 0.889 1.006 1.277 0.988 1.245 Phase annealing cycle: 4 Beta = 0.12147 Ralpha 0.125 0.091 0.096 0.096 0.079 0.079 0.167 0.107 0.134 0.096 0.079 0.079 0.133 0.081 0.125 0.169 0.093 0.079 0.134 0.077 Nqual -0.530 0.622 0.724 0.348 0.492 0.476-0.273 0.309 0.334 0.348 0.480 0.492-0.251 0.324 0.796 0.414 0.308 0.492 0.334 0.629 Mabs 0.957 1.106 1.103 1.124 1.279 1.276 0.853 1.044 0.977 1.124 1.276 1.279 0.932 1.269 0.978 0.889 1.078 1.279 0.977 1.276 Phase annealing cycle: 5 Beta = 0.13497 Ralpha 0.130 0.093 0.097 0.096 0.079 0.081 0.147 0.104 0.133 0.096 0.079 0.079 0.138 0.081 0.125 0.172 0.091 0.079 0.133 0.077 Nqual -0.601 0.808 0.667 0.348 0.492 0.342-0.134 0.104 0.335 0.348 0.480 0.492-0.342 0.342 0.796 0.212 0.622 0.476 0.335 0.490 Mabs 0.941 1.103 1.109 1.124 1.279 1.272 0.909 1.042 0.981 1.124 1.275 1.279 0.937 1.272 0.978 0.883 1.106 1.276 0.981 1.279 Phase annealing cycle: 6 Beta = 0.14996 Ralpha 0.134 0.095 0.097 0.096 0.079 0.079 0.143 0.101 0.133 0.096 0.081 0.079 0.133 0.077 0.125 0.180 0.092 0.078 0.134 0.079 Nqual -0.553 0.809 0.667 0.348 0.492 0.492-0.302 0.282 0.335 0.348 0.342 0.496-0.027 0.474 0.796 0.238 0.815 0.335 0.340 0.480 Mabs 0.945 1.115 1.109 1.124 1.279 1.279 0.922 1.057 0.981 1.124 1.272 1.277 0.939 1.276 0.978 0.875 1.109 1.273 0.979 1.276 Phase annealing cycle: 7 Beta = 0.16663 Ralpha 0.136 0.095 0.100 0.096 0.077 0.079 0.137 0.089 0.133 0.096 0.079 0.077 0.137 0.080 0.125 0.183 0.092 0.079 0.134 0.079 Nqual -0.285 0.855 0.669 0.348 0.474 0.492-0.318 0.126 0.335 0.348 0.480 0.490-0.044 0.325 0.796 0.230 0.815 0.464 0.334 0.492 Mabs 0.952 1.102 1.105 1.124 1.276 1.279 0.947 1.106 0.981 1.123 1.275 1.279 0.940 1.269 0.978 0.871 1.109 1.273 0.977 1.279 Phase annealing cycle: 8 Beta = 0.18514 Ralpha 0.132 0.095 0.094 0.096 0.079 0.079 0.135 0.096 0.133 0.093 0.081 0.079 0.140 0.079 0.125 0.181 0.095 0.080 0.134 0.079 Nqual -0.544 0.864 0.520 0.348 0.306 0.476-0.654 0.348 0.335 0.248 0.342 0.480-0.276 0.492 0.796 0.242 0.814 0.337 0.340 0.480 Mabs 0.948 1.113 1.106 1.124 1.266 1.276 0.946 1.124 0.981 1.118 1.272 1.276 0.937 1.279 0.978 0.875 1.106 1.272 0.979 1.275 Phase annealing cycle: 9 Beta = 0.20571 Ralpha 0.124 0.100 0.100 0.096 0.080 0.080 0.134 0.096 0.133 0.096 0.079 0.077 0.139 0.079 0.125 0.169 0.097 0.079 0.134 0.081 Nqual -0.518 0.669 0.669 0.348 0.337 0.337-0.654 0.348 0.335 0.348 0.496 0.490-0.266 0.492 0.796 0.446 0.667 0.492 0.334 0.324 Mabs 0.947 1.105 1.105 1.124 1.272 1.272 0.946 1.124 0.981 1.124 1.277 1.279 0.932 1.279 0.978 0.886 1.109 1.279 0.977 1.269 Phase annealing cycle: 10 Beta = 0.22857 Ralpha 0.130 0.100 0.094 0.096 0.079 0.079 0.140 0.096 0.133 0.096 0.079 0.079 0.133 0.079 0.125 0.170 0.097 0.079 0.133 0.080 Nqual -0.504 0.511 0.520 0.348 0.492 0.492-0.638 0.348 0.335 0.348 0.492 0.480-0.323 0.492 0.796 0.441 0.667 0.492 0.335 0.337 Mabs 0.947 1.102 1.106 1.124 1.279 1.279 0.942 1.124 0.981 1.124 1.279 1.276 0.937 1.279 0.978 0.885 1.109 1.279 0.981 1.272 Phase refinement cycle: 1 Ralpha 0.227 0.122 0.123 0.111 0.056 0.056 0.230 0.111 0.177 0.111 0.056 0.056 0.242 0.056 0.186 0.282 0.123 0.056 0.177 0.056 Nqual -0.481 0.488 0.664 0.412 0.537 0.537-0.488 0.412 0.389 0.412 0.537 0.537-0.219 0.537 0.805 0.481 0.664 0.537 0.389 0.537 Mabs 0.782 0.916 0.924 0.943 1.078 1.078 0.780 0.943 0.828 0.943 1.078 1.078 0.767 1.078 0.816 0.736 0.924 1.078 0.828 1.078 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1913623. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 1179507. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1703231. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 127547. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 637735. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1091523. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1263311. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 25099. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 125495. 0.132 0.492 0.734 0.981 2.212 -+-++ +-+++ ++--- -+-+- ----- 627475. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 1040223. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1006811. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 839751. 0.165 -0.309 0.612 0.874 0.576 -+--+ +-+++ +++-+ +++-- +++-+ 4451. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 22255. 0.149 0.769 0.583 0.929 3.105 -++-- ---++ -++-- +---+ +++-+ 111275. 0.182 0.564 0.672 0.863 2.474 -+-++ +-+-+ ++++- +-+-- -+-+- 556375. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 684723. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1326463. 0.132 0.492 0.734 0.981 2.212 -+-++ +-+++ ++--- -+-+- ----- 340859. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1704295. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 132867. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 664335. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1224523. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1928311. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1252947. 0.132 0.492 0.734 0.981 2.212 -+-++ +-+++ ++--- -+-+- ----- 2070431. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1963547. 0.132 0.492 0.734 0.981 2.212 -+-++ +-+++ ++--- -+-+- ----- 1429127. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 286287. 0.158 0.763 0.691 0.897 3.093 -+-++ +-+-+ ++-+- ---+- -+-+- 9159. 0.148 -0.340 0.612 0.899 0.519* -+--+ +-+++ +++-+ +++-- +++-+ 870947. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 134291. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 671455. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1209243. 0.158 0.763 0.691 0.897 3.093 -+-++ +-+-+ ++-+- ---+- -+-+- 418043. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1923727. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1240727. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 787319. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 1415755. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1144875. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 802155. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1230027. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1945883. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1925867. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1781707. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 711807. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 660579. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1656939. 0.156 -0.064 0.612 0.909 0.942 -+--+ +-+++ +++-+ +++-- +++-+ 2034063. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 167587. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 826243. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1848803. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 1652175. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1573971. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 783447. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1578399. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1589679. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1576227. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1600539. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1969419. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 103711. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1863107. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1274515. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 420695. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 465507. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1030287. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1534899. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 443271. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 275899. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 372751. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 927515. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1838635. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 158075. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 254903. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 1770823. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 926927. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 1470667. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 22667. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1711459. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1682255. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1061879. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1289903. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 183547. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1323971. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1186367. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 824223. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 116855. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 584275. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 974343. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 168687. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1181747. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 336451. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 849791. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1957203. 0.140 -0.280 0.613 0.915 0.588 -+--+ +-+++ +++-+ -++-- +++-+ 612259. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 695579. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 608623. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 1335719. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 455119. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 539207. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1717763. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1460055. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1785563. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 377819. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1247207. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1333855. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 2084951. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 574739. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 18403. 0.112 0.605 0.931 1.078 2.531 ----+ -++++ ++--- ++-+- +-+-- 1454059. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 203223. 0.103 0.591 0.914 1.099 2.477 ----+ -++++ +++-- +++-- +-+-- 1190919. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1511179. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1250075. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1676863. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1226675. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1111359. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 2035431. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1687535. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1926911. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1270263. 0.087 0.640 0.958 1.266 2.614 ---++ -++-+ ++++- +-+-- ----- 1926991. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 113163. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 1935039. 0.086 0.742 0.958 1.271 2.947 ---++ -++-+ ++++- +-+-- ----- 2061759. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 1132511. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 1479891. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 375923. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 2064023. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 950007. 0.148 -0.340 0.612 0.899 0.519 -+--+ +-+++ +++-+ +++-- +++-+ 1136791. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 651215. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 457939. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 544243. 0.152 -0.340 0.613 0.910 0.524 -+--+ +-+++ +++-+ -++-- +++-+ 2055567. 0.148 -0.340 0.612 0.899 0.519 -+--+ +-+++ +++-+ +++-- +++-+ 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 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 3 0.520 - 0.540 9 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 10 0.600 - 9.999 477 500. Phase sets refined - best is code 9159. with CFOM = 0.5193 4.7 seconds elapsed time Tangent expanded to 218 out of 218 E greater than 1.200 Highest memory used = 1003 / 1276 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 2 12 GRID -2.778 -2 -2 2.778 2 2 E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 Maximum = 541.65, minimum = -124.50 highest memory used = 8671 / 2201 0.1 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height CO1 0.1371 0.2500 0.0812 0.5000 541.6 CO2 0.4853 0.2500 0.7902 0.5000 441.8 O3 0.8182 0.2500 0.2468 0.5000 191.3 Peak list optimization RE = 0.507 for 8 surviving atoms and 218 E-values Highest memory used = 1486 / 1962 0.1 seconds elapsed time E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 Maximum = 354.35, minimum = -170.16 highest memory used = 8695 / 2201 0.1 seconds elapsed time Peak list optimization RE = 0.516 for 11 surviving atoms and 218 E-values Highest memory used = 1510 / 1962 0.0 seconds elapsed time E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0 Maximum = 326.40, minimum = -204.43 highest memory used = 8695 / 2201 0.1 seconds elapsed time Molecule 1 Atom Peak x y z SOF Height Distances and Angles CO1 0. 0.1371 0.2500 0.0812 0.500 0.00 0 6 1.333 O3 0. -0.1818 0.2500 0.2468 0.500 0.00 0 6 2.087 0 13 1.530 46.8 6 189. 0.0913 0.2500 0.2498 0.500 0.00 0 CO1 1.333 0 O3 2.087 120.3 0 13 1.524 95.5 47.0 13 100. -0.0608 0.1435 0.1837 1.000 0.00 0 O3 1.530 0 6 1.524 86.2 Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom CO2 * * 8 9 2 11 12 1 4 3 10 Atom Peak x y z SOF Height Distances and Angles CO2 0. 0.4853 0.2500 0.7902 0.500 1.03 0 7 1.353 2 7 1.353 64.0 1 221. 0.4358 0.2500 0.3157 0.500 1.03 0 9 0.995 0 12 1.387 65.9 2 215. 0.7621 0.2500 0.6146 0.500 1.03 0 5 1.364 0 8 0.863 60.2 0 11 1.471 103.4 70.2 0 12 1.404 90.3 131.0 158.9 1 5 1.364 98.2 60.2 103.4 90.3 3 214. 1.0785 0.2500 0.6338 0.500 1.03 0 4 1.161 0 10 0.905 93.6 0 11 1.240 104.3 162.1 4 191. 1.2126 0.2500 0.7608 0.500 1.03 0 3 1.161 0 10 1.516 36.5 5 190. 0.6954 0.1429 0.7000 1.000 2.06 0 2 1.364 0 7 1.472 99.8 0 8 1.197 38.7 108.0 7 176. 0.5001 0.1755 0.6331 1.000 1.75 0 CO2 1.353 0 5 1.472 99.2 0 9 1.428 111.3 119.9 2 7 1.434 58.0 102.3 59.8 8 163. 0.7769 0.2500 0.7402 0.500 1.03 0 2 0.863 0 5 1.197 81.1 0 11 1.431 75.2 115.5 1 5 1.197 81.1 118.8 115.5 9 135. 0.4280 0.2500 0.4537 0.500 1.03 0 1 0.995 0 7 1.428 139.3 0 12 1.337 71.3 81.3 2 7 1.428 139.3 60.3 81.3 10 121. 1.1365 0.2500 0.5385 0.500 1.03 0 3 0.905 0 4 1.516 49.8 11 114. 0.9572 0.2500 0.7188 0.500 1.03 0 2 1.471 0 3 1.240 123.5 0 8 1.431 34.6 158.1 12 102. 0.6033 0.2500 0.4565 0.500 1.03 0 1 1.387 0 2 1.404 173.7 0 9 1.337 42.8 130.9 Atom Code x y z Height Symmetry transformation 5 1 0.6954 0.3571 0.7000 0.00 0.0000+X 0.5000-Y 0.0000+Z 7 2 0.5001 0.3245 0.6331 0.31 0.0000+X 0.5000-Y 0.0000+Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + zhu0 finished at 17:14:54 Total elapsed time: 5.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++