+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-1 + + zhu2 started at 17:15:10 on 01-May-1998 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.02 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 526 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 8. 10. 7. 119.17 526 Unique reflections, of which 526 observed R(int) = 0.0000 R(sigma) = 0.0481 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. 21. 35. 33. 41. 29. 34. 51. 62. 75. 125. 6. N(measured) 6. 8. 21. 35. 33. 41. 29. 34. 51. 62. 75. 125. 6. 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 / 2630 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 151 110 80 65 48 32 21 10 4 3 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.471 0.541 0.644 0.620 0.3 seconds elapsed time SUMMARY OF PARAMETERS FOR Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.02 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. 107 Reflections and 788. unique TPR for phase annealing 107 Phases refined using 788. unique TPR 107 Reflections and 788. unique TPR for R(alpha) 0.2 seconds elapsed time 22 Unique negative quartets found, 22 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 1274 / 5498 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 0 1.686 0.01 2 4 2 1.824 0.42 0 2 2 1.972 0.40 6 4 0 1.932 0.78 4 4 2 1.956 0.47 0 4 0 1.315 1.00 2 0 0 1.285 0.21 2 6 2 1.599 0.47 0 0 2 1.340 0.85 0 8 0 1.276 1.00 2 2 2 1.336 0.60 -2 6 2 1.341 0.56 -2 6 4 1.455 0 2 6 1.559 0.42 4 2 0 1.282 0.44 2 2 4 1.342 0.49 -2 2 6 1.662 0.39 4 2 4 1.314 0.46 4 6 2 1.238 0.49 -4 4 6 1.286 0.47 Expected value of Sigma-1 = 0.838 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 1.686 180 sigma-1 = 0.005 1 5 2 1.993 random phase 3 2 0 1.850 random phase 3 1 0 2.024 random phase 0 4 0 1.315 0 sigma-1 = 1.000 -3 6 2 1.476 random phase 0 0 2 1.340 0 sigma-1 = 0.848 0 8 0 1.276 0 sigma-1 = 0.997 -5 3 1 1.490 random phase -5 2 2 1.642 random phase -1 3 1 1.297 random phase 0 3 2 1.287 random phase -1 3 5 1.418 random phase 4 2 0 1.282 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 22 Unique NQR employed in phase annealing 125 Parallel refinements, highest memory = 1149 / 31790 0.0 seconds elapsed time STRUCTURE SOLUTION for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.02 Phase annealing cycle: 1 Beta = 0.10706 Ralpha 0.114 0.079 0.086 0.202 0.081 0.095 0.287 0.285 0.153 0.089 0.073 0.087 0.341 0.189 0.326 0.074 0.078 0.204 0.074 0.078 Nqual -0.507 0.224 0.292 0.098 0.451 0.115 0.257-0.133-0.441-0.245 0.364-0.376 0.254-0.339 0.146 0.117-0.150 0.426 0.244 0.275 Mabs 1.020 1.179 1.108 0.836 1.172 1.034 0.739 0.750 0.942 1.128 1.084 1.065 0.700 0.866 0.702 1.205 1.097 0.815 1.207 1.158 Phase annealing cycle: 2 Beta = 0.11896 Ralpha 0.115 0.086 0.088 0.172 0.086 0.088 0.248 0.298 0.111 0.098 0.078 0.094 0.289 0.149 0.211 0.086 0.086 0.146 0.086 0.086 Nqual -0.360 0.265 0.377-0.502 0.423-0.445 0.281-0.085-0.892-0.027 0.270-0.278 0.550-0.159 0.426 0.265 0.265-0.052 0.265 0.265 Mabs 1.121 1.298 1.243 0.882 1.255 1.145 0.794 0.750 1.031 1.176 1.282 1.172 0.752 0.956 0.825 1.298 1.298 0.906 1.298 1.298 Phase annealing cycle: 3 Beta = 0.13218 Ralpha 0.112 0.086 0.092 0.130 0.081 0.094 0.232 0.233 0.101 0.090 0.086 0.092 0.235 0.142 0.224 0.084 0.086 0.131 0.086 0.086 Nqual -0.413 0.265 0.459-0.353 0.340-0.434 0.233 0.084-0.892-0.451 0.265-0.433 0.063-0.112 0.457 0.199 0.265-0.178 0.265 0.265 Mabs 1.102 1.298 1.259 0.917 1.289 1.178 0.802 0.806 1.066 1.180 1.298 1.184 0.782 0.959 0.824 1.292 1.298 0.971 1.298 1.298 Phase annealing cycle: 4 Beta = 0.14686 Ralpha 0.107 0.086 0.084 0.137 0.086 0.092 0.223 0.224 0.090 0.091 0.086 0.100 0.208 0.147 0.213 0.086 0.086 0.125 0.086 0.086 Nqual -0.717 0.265 0.405-0.327 0.265-0.436 0.210 0.014-0.918-0.442 0.265-0.020-0.006-0.696 0.276 0.265 0.265 0.210 0.265 0.265 Mabs 1.115 1.298 1.274 0.961 1.298 1.182 0.818 0.817 1.085 1.180 1.298 1.178 0.817 0.940 0.827 1.298 1.298 0.994 1.298 1.298 Phase annealing cycle: 5 Beta = 0.16318 Ralpha 0.104 0.086 0.086 0.115 0.086 0.092 0.214 0.242 0.089 0.092 0.086 0.091 0.194 0.131 0.220 0.086 0.086 0.125 0.086 0.086 Nqual -0.762 0.265 0.265 0.093 0.265-0.436 0.182-0.089-0.919-0.438 0.265-0.443 0.339-0.457 0.098 0.265 0.265 0.416 0.265 0.265 Mabs 1.132 1.298 1.298 0.992 1.298 1.182 0.835 0.806 1.103 1.181 1.298 1.182 0.833 0.966 0.830 1.298 1.298 1.004 1.298 1.298 Phase annealing cycle: 6 Beta = 0.18131 Ralpha 0.092 0.086 0.086 0.121 0.086 0.092 0.207 0.238 0.095 0.090 0.086 0.092 0.199 0.124 0.219 0.086 0.086 0.113 0.086 0.086 Nqual -0.517 0.265 0.265 0.247 0.265-0.438 0.327 0.048-0.822-0.449 0.265-0.436 0.082-0.425 0.428 0.265 0.265 0.333 0.265 0.265 Mabs 1.167 1.298 1.298 1.007 1.298 1.181 0.841 0.814 1.108 1.180 1.298 1.182 0.826 0.979 0.834 1.298 1.298 1.005 1.298 1.298 Phase annealing cycle: 7 Beta = 0.20146 Ralpha 0.091 0.086 0.086 0.119 0.086 0.091 0.217 0.237 0.095 0.094 0.086 0.091 0.204 0.123 0.219 0.086 0.086 0.119 0.086 0.086 Nqual -0.444 0.265 0.265 0.254 0.265-0.444 0.219 0.061-0.819-0.233 0.265-0.445 0.001-0.426 0.467 0.265 0.265 0.254 0.265 0.265 Mabs 1.179 1.298 1.298 1.006 1.298 1.179 0.841 0.818 1.108 1.180 1.298 1.182 0.828 0.981 0.835 1.298 1.298 1.006 1.298 1.298 Phase annealing cycle: 8 Beta = 0.22384 Ralpha 0.090 0.086 0.086 0.121 0.086 0.090 0.213 0.240 0.103 0.091 0.086 0.090 0.197 0.128 0.213 0.086 0.086 0.121 0.086 0.086 Nqual -0.449 0.265 0.265 0.247 0.265-0.451 0.251 0.182-0.831-0.442 0.265-0.449 0.015-0.146 0.311 0.265 0.265 0.247 0.265 0.265 Mabs 1.180 1.298 1.298 1.007 1.298 1.180 0.841 0.818 1.108 1.180 1.298 1.180 0.831 0.983 0.845 1.298 1.298 1.007 1.298 1.298 Phase annealing cycle: 9 Beta = 0.24871 Ralpha 0.091 0.086 0.086 0.121 0.086 0.091 0.216 0.239 0.099 0.091 0.086 0.091 0.191 0.128 0.215 0.086 0.086 0.121 0.086 0.086 Nqual -0.445 0.265 0.265 0.247 0.265-0.442 0.233 0.223-0.531-0.443 0.265-0.443 0.224-0.563 0.409 0.265 0.265 0.247 0.265 0.265 Mabs 1.182 1.298 1.298 1.007 1.298 1.180 0.838 0.821 1.146 1.182 1.298 1.182 0.835 0.971 0.841 1.298 1.298 1.007 1.298 1.298 Phase annealing cycle: 10 Beta = 0.27635 Ralpha 0.090 0.086 0.086 0.121 0.086 0.092 0.216 0.240 0.092 0.092 0.086 0.092 0.205 0.123 0.213 0.086 0.086 0.121 0.086 0.086 Nqual -0.451 0.265 0.265 0.247 0.265-0.436 0.276 0.182-0.436-0.436 0.265-0.438 0.129-0.426 0.466 0.265 0.265 0.247 0.265 0.265 Mabs 1.180 1.298 1.298 1.007 1.298 1.182 0.844 0.818 1.182 1.182 1.298 1.181 0.827 0.981 0.841 1.298 1.298 1.007 1.298 1.298 Phase refinement cycle: 1 Ralpha 0.091 0.086 0.086 0.119 0.086 0.091 0.219 0.238 0.092 0.092 0.086 0.091 0.180 0.127 0.211 0.086 0.086 0.121 0.086 0.086 Nqual -0.444 0.265 0.265 0.254 0.265-0.445 0.249 0.224-0.438-0.438 0.265-0.444 0.237-0.145 0.481 0.265 0.265 0.247 0.265 0.265 Mabs 1.181 1.299 1.299 1.007 1.299 1.183 0.839 0.822 1.183 1.183 1.299 1.181 0.842 0.982 0.844 1.299 1.299 1.008 1.299 1.299 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1913623. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1179507. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1703231. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 127547. 0.121 0.247 0.779 1.008 1.554 --++- +++++ +--++ +--++ 637735. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1091523. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1263311. 0.213 0.253 0.687 0.843 1.659 -+--+ ++-++ -++++ ----+ 25099. 0.237 0.196 0.687 0.821 1.551 -+--+ ++-++ -++++ ----+ 125495. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 627475. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1040223. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1006811. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 839751. 0.189 0.232 0.774 0.837 1.586 --+++ +-+-+ +++-- -++-- 4451. 0.127 -0.145 0.695 0.982 0.774 --++- +++-+ +-+-- ---++ 22255. 0.214 0.367 0.709 0.842 1.948 -+--+ ++-++ -+--+ +---+ 111275. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 556375. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 684723. 0.121 0.247 0.779 1.008 1.554 --++- +++++ +--++ +--++ 1326463. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 340859. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1704295. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 132867. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 664335. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1224523. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1928311. 0.232 -0.179 0.702 0.816 0.826 -+--- ++-++ ----- +-+++ 1252947. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 2070431. 0.136 0.794 0.620 0.979 3.176 -++-- +---+ ----- ++-++ 1963547. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1429127. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 787319. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1260123. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1461883. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1230027. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1358899. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1415755. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 503039. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1734979. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1955831. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 160431. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 865719. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 895491. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 671455. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1839443. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 45795. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 802155. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1690939. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2034063. 0.090 -0.166 0.833 1.135 0.704 ---+- +++++ +-+-+ +-++- 330435. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1153655. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1993239. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1573971. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1130387. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1518527. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2076315. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1457631. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1205743. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 2068275. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 783447. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1301179. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 214439. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 2074007. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 84139. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 230383. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 479963. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1883779. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 254903. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 606019. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 926927. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 522515. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1838635. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 158075. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1021543. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 372751. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1151915. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2004731. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1770823. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 596015. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 113335. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1334891. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 605655. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1115091. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 364755. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 461311. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1184719. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1381151. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1337135. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1020091. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 730267. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1971855. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1105839. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1918519. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 382999. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1731207. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1380743. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1574191. 0.090 -0.166 0.833 1.135 0.704 ---+- +++++ +-+-+ +-++- 1349315. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 915063. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 945963. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1717763. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 612259. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 273255. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 695579. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1820047. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 572027. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1136667. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1785563. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 980211. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1317455. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1525435. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1230051. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 923483. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2075687. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 242279. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 2035431. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1645299. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1190919. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 507843. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 664279. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1451127. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1548067. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 729251. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 570391. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1520859. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 237051. 0.091 -0.445 0.912 1.183 0.347* ---+- +-+++ +--++ +--++ 1016115. 0.086 0.265 0.954 1.299 1.561 ---++ +-+++ ++-+- +---- 1670643. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1920187. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 948047. 0.092 -0.516 0.912 1.168 0.280 ---+- +-+++ +--++ +--++ 1065363. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1132511. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1468251. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1079151. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 676147. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 126459. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 632295. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 754471. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 155779. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2034187. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1810647. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1792683. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1109763. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 615487. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 776139. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 339379. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1497615. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 707111. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1542455. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 299523. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 388591. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1102535. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 716971. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 768035. 0.101 -0.448 0.834 1.123 0.353 ---+- +++++ +-+-+ +--++ 761119. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2069995. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 196451. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1451843. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1118503. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1288843. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 300399. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1540991. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 182835. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1377099. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1062643. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1809715. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1961775. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1468335. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1816995. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 631959. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1384683. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 781899. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 466027. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 659331. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1335903. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 2084103. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 213139. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 555443. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1512379. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 50459. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 680063. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1653531. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 50211. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 186087. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 752231. 0.090 -0.570 0.912 1.169 0.234* ---+- +-+++ +--++ +--++ 192203. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1518867. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 589211. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 446315. 0.091 -0.445 0.912 1.183 0.347 ---+- +-+++ +--++ +--++ 1685119. 0.092 -0.815 0.834 1.114 0.110* ---+- +++++ +---+ +--++ 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 1 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 1 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 1 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 231 0.360 - 0.380 1 0.380 - 0.400 1 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 0 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 1 0.580 - 0.600 0 0.600 - 9.999 262 500. Phase sets refined - best is code 1685119. with CFOM = 0.1104 3.7 seconds elapsed time Tangent expanded to 151 out of 151 E greater than 1.200 Highest memory used = 735 / 886 0.1 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 = 0.02 Maximum = 638.35, minimum = -158.61 highest memory used = 8671 / 1901 0.1 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height CO1 0.8364 0.2500 0.9639 0.5000 638.4 CO2 0.5379 0.2500 0.1815 0.5000 338.4 O3 0.5514 0.2500 0.0227 0.5000 220.7 Peak list optimization RE = 0.502 for 8 surviving atoms and 151 E-values Highest memory used = 1486 / 1359 0.0 seconds elapsed time E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.02 Maximum = 490.06, minimum = -209.31 highest memory used = 8695 / 1901 0.1 seconds elapsed time Peak list optimization RE = 0.452 for 10 surviving atoms and 151 E-values Highest memory used = 1510 / 1359 0.1 seconds elapsed time E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.02 Maximum = 432.05, minimum = -153.74 highest memory used = 8695 / 1901 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 7 CO1 O3 9 9 CO2 9 12 12 Atom Peak x y z SOF Height Distances and Angles CO1 0. 0.8364 0.2500 0.9639 0.500 0.98 0 O3 2.334 0 7 1.106 143.1 CO2 0. 0.5379 0.2500 1.1815 0.500 0.00 0 O3 1.157 O3 0. 0.5514 0.2500 1.0227 0.500 0.97 0 CO1 2.334 0 CO2 1.157 121.0 0 9 2.272 105.0 73.8 0 12 1.640 143.1 91.2 64.5 2 9 2.272 105.0 73.8 144.0 100.9 3 12 1.640 143.1 91.2 100.9 38.0 64.5 7 146. 0.9048 0.2500 0.8453 0.500 1.63 0 CO1 1.106 9 138. 0.5029 0.0255 1.0935 1.000 0.06 0 O3 2.272 1 9 1.400 95.1 12 124. 0.3419 0.1945 0.9357 1.000 1.63 0 O3 1.640 3 12 1.068 71.0 Atom Code x y z Height Symmetry transformation 9 1 0.4971 -0.0255 0.9065 1.11 1.0000-X 0.0000-Y 2.0000-Z 9 2 0.5029 0.4745 1.0935 1.11 0.0000+X 0.5000-Y 0.0000+Z 12 3 0.3419 0.3055 0.9357 1.89 0.0000+X 0.5000-Y 0.0000+Z Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom 2 1 8 13 6 Atom Peak x y z SOF Height Distances and Angles 1 289. 0.1990 0.2500 0.3289 0.500 0.00 0 2 1.095 2 279. 0.2071 0.2500 0.4859 0.500 0.00 0 1 1.095 0 8 1.571 173.3 0 13 1.291 126.5 46.7 6 147. -0.1084 0.2500 0.4321 0.500 0.00 0 13 1.430 8 146. 0.1937 0.2500 0.7036 0.500 0.00 0 2 1.571 0 13 1.164 53.9 13 122. 0.0720 0.2500 0.5616 0.500 0.00 0 2 1.291 0 6 1.430 118.6 0 8 1.164 79.4 162.1 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 3 191. 0.5960 0.2500 0.4959 0.500 0.00 0 4 1.175 0 10 0.907 100.0 0 11 1.082 78.5 64.5 4 188. 0.5518 0.1357 0.4470 1.000 0.00 0 3 1.175 0 10 1.605 33.8 0 11 1.430 47.8 40.8 10 136. 0.5792 0.2500 0.6179 0.500 0.00 0 3 0.907 0 4 1.605 46.1 0 11 1.071 65.7 60.8 11 132. 0.4560 0.2500 0.5001 0.500 0.00 0 3 1.082 0 4 1.430 53.6 0 10 1.071 49.9 78.4 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 5 152. 0.0110 0.0130 0.7822 1.000 0.1 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + zhu2 finished at 17:15:14 Total elapsed time: 4.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++