+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION +
+ Copyright(C) George M. Sheldrick 1986-97 Release 97-1 +
+ zhu4 started at 17:15:28 on 01-May-1998 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
TITL Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.04
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
355 Reflections read, of which 0 rejected
Maximum h, k, l and 2-Theta = 8. 10. 7. 119.17
355 Unique reflections, of which 355 observed
R(int) = 0.0000 R(sigma) = 0.0455 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. 31. 25. 29. 17. 26. 34. 32. 48. 74. 6.
N(measured) 6. 8. 19. 31. 25. 29. 17. 26. 34. 32. 48. 74. 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 / 1775
Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100
Number 105 74 53 45 31 22 12 7 2 1
Centric Acentric 0kl h0l hk0 Rest
Mean Abs(E*E-1) 0.968 0.736 0.523 0.623 0.632 0.635
0.2 seconds elapsed time
SUMMARY OF PARAMETERS FOR Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.04
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.
75 Reflections and 321. unique TPR for phase annealing
75 Phases refined using 321. unique TPR
75 Reflections and 321. unique TPR for R(alpha)
0.1 seconds elapsed time
2 Unique negative quartets found, 2 used for phase refinement
0.1 seconds elapsed time
Highest memory used to derive phase relations = 930 / 2434
ONE-PHASE SEMINVARIANTS
h k l E P+ Phi
0 2 0 1.711 0.04
0 2 2 2.021 0.40
2 4 2 1.808 0.43
6 4 0 1.972 0.77
0 4 0 1.339 1.00
2 6 2 1.600 0.47
2 2 2 1.347 0.61
0 8 0 1.282 0.98
0 0 2 1.367 0.88
2 0 0 1.310 0.29
2 2 4 1.349 0.49
0 2 6 1.589 0.42
4 2 4 1.346 0.46
-4 4 6 1.276 0.47
Expected value of Sigma-1 = 0.813
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 1.711 180 sigma-1 = 0.042
3 3 0 1.940 random phase
3 6 0 1.648 random phase
4 3 1 1.591 random phase
1 5 2 1.917 random phase
-2 1 1 1.529 random phase
0 4 0 1.339 0 sigma-1 = 0.998
0 8 0 1.282 0 sigma-1 = 0.980
-5 3 1 1.523 random phase
0 0 2 1.367 0 sigma-1 = 0.876
2 0 0 1.310 random phase
-5 2 2 1.595 random phase
0 3 2 1.284 random phase
-3 6 3 1.578 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
2 Unique NQR employed in phase annealing
125 Parallel refinements, highest memory = 627 / 20904
0.0 seconds elapsed time
STRUCTURE SOLUTION for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.04
Phase annealing cycle: 1 Beta = 0.14004
Ralpha 0.245 0.337 0.098 0.210 0.175 0.452 0.092 0.262 0.094 0.237 0.051 0.070 0.149 0.101 0.326 0.210 0.212 0.318 0.070 0.100
Nqual 1.000 0.609-0.156 0.036 0.025 0.210 0.606 0.927-0.568 0.923-0.798-0.640 0.439 0.752-0.658 0.653-0.709 0.301-0.151 0.920
Mabs 0.775 0.697 1.034 0.842 0.865 0.659 1.124 0.765 1.121 0.777 1.158 1.169 0.919 1.085 0.750 0.825 0.839 0.749 1.139 1.037
Phase annealing cycle: 2 Beta = 0.15559
Ralpha 0.169 0.217 0.088 0.145 0.086 0.227 0.085 0.153 0.081 0.176 0.084 0.084 0.080 0.108 0.123 0.133 0.153 0.177 0.081 0.076
Nqual 0.392 1.000 0.716-0.387-0.385-1.000-0.408 1.000 0.450-1.000-0.418-0.408-0.373 0.990 0.385-1.000-0.954-0.317-0.387 0.680
Mabs 0.891 0.820 1.212 0.965 1.166 0.794 1.340 0.952 1.321 0.889 1.336 1.338 1.240 1.148 1.065 0.961 0.935 0.897 1.310 1.178
Phase annealing cycle: 3 Beta = 0.17288
Ralpha 0.173 0.185 0.089 0.139 0.088 0.183 0.086 0.115 0.086 0.188 0.086 0.086 0.080 0.091 0.109 0.136 0.145 0.153 0.085 0.086
Nqual -0.366 0.633-0.460-0.345-0.410-1.000-0.418 1.000-0.418-0.288-0.418-0.418-0.430 0.792 0.419-1.000 0.935-0.340-0.408-0.432
Mabs 0.890 0.858 1.207 0.973 1.193 0.867 1.342 1.032 1.342 0.865 1.342 1.342 1.316 1.178 1.079 0.976 0.942 0.911 1.340 1.209
Phase annealing cycle: 4 Beta = 0.19209
Ralpha 0.153 0.173 0.090 0.135 0.087 0.146 0.086 0.104 0.086 0.149 0.086 0.086 0.086 0.105 0.113 0.113 0.127 0.143 0.084 0.093
Nqual 0.437 0.250-0.441-0.245-0.436-1.000-0.418 1.000-0.418 0.982-0.418-0.418-0.418 0.567 0.446-1.000-0.138-0.183-0.418-0.414
Mabs 0.904 0.872 1.204 0.985 1.202 0.918 1.340 1.056 1.342 0.885 1.342 1.340 1.342 1.175 1.080 1.023 0.961 0.944 1.334 1.204
Phase annealing cycle: 5 Beta = 0.21344
Ralpha 0.171 0.160 0.084 0.136 0.089 0.155 0.085 0.100 0.084 0.132 0.086 0.085 0.086 0.105 0.112 0.114 0.117 0.154 0.085 0.089
Nqual -1.000 1.000-0.453-0.247-0.396-0.514-0.408 1.000-0.418 0.103-0.418-0.408-0.418 0.588 0.435-1.000-0.251-0.197-0.408-0.460
Mabs 0.890 0.883 1.197 0.966 1.197 0.930 1.340 1.054 1.336 0.943 1.340 1.338 1.342 1.176 1.080 1.026 0.957 0.936 1.336 1.205
Phase annealing cycle: 6 Beta = 0.23715
Ralpha 0.166 0.150 0.087 0.130 0.088 0.157 0.086 0.096 0.086 0.132 0.084 0.085 0.086 0.103 0.113 0.115 0.122 0.146 0.085 0.087
Nqual -0.748 1.000-0.446-0.291-0.396 0.226-0.418 1.000-0.418 0.103-0.408-0.408-0.418 0.588 0.446-1.000-0.277-0.159-0.408-0.446
Mabs 0.912 0.917 1.206 0.975 1.195 0.941 1.342 1.054 1.342 0.943 1.338 1.340 1.342 1.184 1.080 1.024 0.957 0.946 1.336 1.207
Phase annealing cycle: 7 Beta = 0.26350
Ralpha 0.159 0.157 0.094 0.145 0.093 0.140 0.086 0.099 0.086 0.146 0.086 0.086 0.086 0.105 0.114 0.114 0.131 0.153 0.085 0.086
Nqual -0.456 0.652-0.127-0.387-0.414-0.163-0.418 1.000-0.418 0.113-0.418-0.418-0.418 0.621 0.435-1.000-0.234-0.270-0.408-0.432
Mabs 0.930 0.926 1.197 0.971 1.204 0.970 1.340 1.050 1.342 0.941 1.342 1.342 1.342 1.165 1.078 1.026 0.972 0.953 1.340 1.207
Phase annealing cycle: 8 Beta = 0.29278
Ralpha 0.166 0.172 0.079 0.148 0.087 0.135 0.085 0.106 0.086 0.142 0.086 0.086 0.086 0.122 0.110 0.114 0.136 0.164 0.086 0.091
Nqual -1.000 0.146 1.000-0.396-0.412-0.231-0.408 1.000-0.418-0.930-0.418-0.418-0.418 0.586 0.430-1.000-0.247-0.277-0.418-0.399
Mabs 0.945 0.904 1.208 0.977 1.206 0.960 1.340 1.041 1.342 0.947 1.342 1.342 1.342 1.168 1.081 1.026 0.971 0.941 1.340 1.203
Phase annealing cycle: 9 Beta = 0.32531
Ralpha 0.142 0.159 0.080 0.145 0.088 0.136 0.086 0.109 0.086 0.127 0.086 0.086 0.086 0.114 0.113 0.116 0.134 0.156 0.085 0.088
Nqual -1.000 1.000 1.000-0.326-0.427-0.200-0.418 1.000-0.418-0.169-0.418-0.418-0.418 0.454 0.446-1.000-0.228-0.261-0.408-0.427
Mabs 1.000 0.921 1.197 0.974 1.203 0.961 1.342 1.044 1.342 0.959 1.342 1.342 1.342 1.185 1.082 1.023 0.969 0.949 1.336 1.208
Phase annealing cycle: 10 Beta = 0.36146
Ralpha 0.142 0.159 0.088 0.140 0.087 0.123 0.086 0.104 0.086 0.126 0.086 0.086 0.086 0.100 0.110 0.116 0.145 0.160 0.085 0.088
Nqual -1.000 1.000 0.702-0.238-0.446-0.143-0.418 1.000-0.418-0.143-0.418-0.418-0.418 0.346 0.430-1.000-0.387-0.241-0.408-0.446
Mabs 1.000 0.921 1.218 0.974 1.208 0.966 1.342 1.053 1.342 0.960 1.342 1.342 1.342 1.228 1.081 1.023 0.973 0.947 1.336 1.210
Phase refinement cycle: 1
Ralpha 0.142 0.151 0.092 0.128 0.093 0.116 0.086 0.097 0.086 0.134 0.086 0.086 0.086 0.085 0.113 0.116 0.139 0.144 0.085 0.088
Nqual -1.000 1.000-0.399-0.272-0.414-0.233-0.418 1.000-0.418-0.220-0.418-0.418-0.418-0.418 0.446-1.000-0.327-0.126-0.408-0.446
Mabs 1.000 0.924 1.208 0.977 1.206 0.962 1.342 1.058 1.342 0.963 1.342 1.342 1.342 1.334 1.082 1.023 0.976 0.961 1.336 1.210
Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants
1913623. 0.142 -1.000 0.522 1.000 0.142 -+--+ +++-+ ----
1179507. 0.151 1.000 0.705 0.924 3.954 --+-+ --+++ ----
1703231. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
127547. 0.128 -0.272 0.705 0.977 0.587 --+-+ --+++ ----
637735. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1091523. 0.113 -0.251 0.700 0.963 0.602 --+-+ --+++ +---
1263311. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
25099. 0.099 1.000 0.649 1.060 3.902 -+-++ +++-+ ----
125495. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
627475. 0.133 -0.196 0.705 0.964 0.702 --+-+ --+++ ----
1040223. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1006811. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
839751. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
4451. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
22255. 0.113 0.446 0.534 1.082 2.062 -++-+ --+-- +--+
111275. 0.114 -1.000 0.659 1.026 0.114 --+-+ --+++ -+-+
556375. 0.131 -0.263 0.705 0.984 0.603 --+-+ --+++ ----
684723. 0.149 -0.137 0.659 0.949 0.810 --+-+ --+++ -+-+
1326463. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
340859. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1704295. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
132867. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
664335. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
1224523. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1928311. 0.151 1.000 0.705 0.924 3.954 --+-+ --+++ ----
1252947. 0.113 -0.995 0.512 0.980 0.113* -++-+ --+-- ++--
2070431. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1963547. 0.131 -0.263 0.705 0.984 0.603 --+-+ --+++ ----
1429127. 0.099 1.000 0.649 1.060 3.902 -+-++ +++-+ ----
9159. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1605287. 0.149 -0.137 0.659 0.949 0.810 --+-+ --+++ -+-+
1431435. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1530071. 0.085 -0.311 0.841 1.155 0.494 ---++ +++++ +++-
1923727. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1260123. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
787319. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
2009331. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1017959. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
418043. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1240727. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1358899. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
895491. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
134291. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
661279. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
1839443. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1848803. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
415263. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
855407. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1000979. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
230731. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1577587. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
2092523. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1589679. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1578399. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1301179. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
789191. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1518527. 0.077 1.000 0.972 1.211 3.880 ---++ ++++- +--+
1600539. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1390407. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1820083. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1596479. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
957131. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1313471. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
470411. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1424191. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
367727. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
1274515. 0.077 1.000 0.972 1.211 3.880 ---++ ++++- +--+
859603. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
1135467. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
926927. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1289235. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
591351. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
518555. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
804567. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1838635. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
1513315. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
927515. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1040771. 0.077 1.000 0.972 1.211 3.880 ---++ ++++- +--+
1682255. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1854323. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
1009551. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
1850339. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
824223. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
48867. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
736223. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
220731. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1334891. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
739547. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
2023963. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1918519. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
571775. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1042879. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1047015. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
1460983. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
762983. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1056867. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
473403. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
810871. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
804863. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
2041731. 0.077 1.000 0.972 1.211 3.880 ---++ ++++- +--+
706751. 0.085 -0.408 0.950 1.340 0.379 ---++ ++++- ++--
1564879. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1008819. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
892215. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
535511. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1013459. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1153699. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1889095. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1436603. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
592563. 0.137 -0.176 0.786 1.023 0.737 --+++ --+++ -+-+
299295. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
570391. 0.089 -0.460 0.879 1.209 0.329 ---++ +++++ +--+
412847. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
604127. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
2075687. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
664279. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
2056071. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
1084871. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
754803. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
245335. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
271247. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
242279. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
707395. 0.086 -0.418 0.950 1.342 0.369 ---++ ++++- ++--
1356235. 0.088 -0.446 0.879 1.210 0.342 ---++ +++++ +--+
923483. 0.105 0.588 0.938 1.176 2.470 ---++ ++++- ++-+
1212327. 0.106 -1.000 0.512 0.981 0.106 -++-+ --+-- ++--
1867331. 0.106 -1.000 0.512 0.981 0.106* -++-+ --+-- ++--
126459. 0.142 -1.000 0.522 1.000 0.142 -+--+ +++-+ ----
1127311. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
547707. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
596043. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
824919. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
1581095. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
1267935. 0.113 -1.000 0.659 1.028 0.113 --+-+ --+++ -+-+
1238043. 0.114 -1.000 0.659 1.026 0.114 --+-+ --+++ -+-+
906595. 0.114 -1.000 0.659 1.026 0.114 --+-+ --+++ -+-+
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 12
0.120 - 0.140 0
0.140 - 0.160 2
0.160 - 0.180 1
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 30
0.340 - 0.360 98
0.360 - 0.380 266
0.380 - 0.400 0
0.400 - 0.420 0
0.420 - 0.440 8
0.440 - 0.460 1
0.460 - 0.480 0
0.480 - 0.500 12
0.500 - 0.520 0
0.520 - 0.540 0
0.540 - 0.560 0
0.560 - 0.580 0
0.580 - 0.600 3
0.600 - 9.999 67
500. Phase sets refined - best is code 1867331. with CFOM = 0.1064
2.0 seconds elapsed time
Tangent expanded to 105 out of 105 E greater than 1.200
Highest memory used = 551 / 604
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 = 0.04
Maximum = 497.16, minimum = -177.51 highest memory used = 8671 / 1576
0.1 seconds elapsed time
Heavy-atom assignments:
x y z s.o.f. Height
CO1 0.9353 0.2500 0.1001 0.5000 497.2
CO2 0.6385 0.2500 0.2759 0.5000 456.1
CO3 0.2763 0.2500 0.5779 0.5000 318.6
CO4 0.7294 0.2500 0.7500 0.5000 316.3
O5 0.2765 0.2500 0.7692 0.5000 207.3
O6 0.5458 0.2500 0.1155 0.5000 207.3
O7 0.6283 0.2500 0.8407 0.5000 196.5
O8 0.3731 0.1696 0.2466 1.0000 179.1
O9 0.9837 0.2500 0.5980 0.5000 172.1
O10 0.0084 0.2500 0.7030 0.5000 168.3
O11 0.2498 0.2500 0.2619 0.5000 164.1
O12 0.9211 0.1624 0.7868 1.0000 162.1
O13 0.0909 0.0229 0.0099 1.0000 149.0
Peak list optimization
RE = 0.407 for 13 surviving atoms and 105 E-values Highest memory used = 1486 / 945
0.0 seconds elapsed time
E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.04
Maximum = 467.68, minimum = -232.62 highest memory used = 8775 / 1576
0.1 seconds elapsed time
Peak list optimization
RE = 0.467 for 20 surviving atoms and 105 E-values Highest memory used = 1590 / 945
0.0 seconds elapsed time
E-Fourier for Zhu3 P21/m Z=2 OVERLAP delta 2theta = 0.04
Maximum = 451.84, minimum = -197.28 highest memory used = 8775 / 1576
0.1 seconds elapsed time
Molecule 1 scale 0.557 inches = 1.414 cm per Angstrom
6
12
7 9
11
11
CO2
O8O8 O11
10
O12
O6
5 5
44 O13 O13
O13 2 2
3
3 3
O13
2 44
O13
5
O5 O7
O1*12
O10 CO4
O5
1313 O1*12
6 6
O9
O10
12 12
13 13
CO3
8 8 77 9 O9
11
12
1 1
7
8 8
1 1
O8O8 O11
CO2
O6
10
CO1
O6
5 5
44 O13 O13
O13
O5 O7
O1*12
O10 CO4
O9
12
8
Atom Peak x y z SOF Height Distances and Angles
CO1 0. 0.9353 0.2500 0.1001 0.500 2.09 0 O11 2.361
0 O12 2.345 103.3
0 10 1.478 129.2 123.8
19 O12 2.345 103.3 42.1 123.8
CO2 0. 1.6385 0.2500 1.2759 0.500 1.91 0 O6 1.158
0 O8 2.132 66.2
9 O8 2.132 66.2 42.6
55 10 1.403 83.9 142.4 142.4
CO3 0. 1.2763 0.2500 0.5779 0.500 1.99 0 O5 1.353
0 O9 2.286 70.4
0 O11 2.186 174.9 104.5
0 13 1.235 69.3 62.8 108.7
63 13 1.235 69.3 62.8 108.7 119.4
CO4 0. 1.7294 0.2500 0.7500 0.500 1.77 0 O7 1.135
0 O10 2.254 155.3
0 12 1.571 105.9 92.1
16 O12 1.650 129.0 35.3 83.3
20 O12 1.650 129.0 35.3 125.0 61.5
61 12 1.571 105.9 92.1 85.0 125.0 83.3
O5 0. 1.2765 0.2500 0.7692 0.500 2.02 0 CO3 1.353
0 O6 2.727 133.4
0 O7 2.600 84.6 48.8
0 O9 2.232 74.8 151.8 159.4
0 4 1.473 162.8 47.1 93.2 106.5
0 6 2.218 59.1 77.7 34.5 128.1 111.0
0 13 1.474 51.6 130.2 104.0 63.0 113.0 69.9
13 O10 1.975 93.0 133.6 177.6 18.2 89.1 143.6 74.4
17 O12 2.886 107.8 116.6 158.6 37.4 69.7 139.3 72.9 22.9
21 O12 2.886 107.8 116.6 158.6 37.4 79.9 165.5 97.4 22.9 34.0
38 4 1.473 162.8 47.1 93.2 106.5 34.2 124.7 144.7 89.1 79.9 69.7
46 6 2.218 59.1 77.7 34.5 128.1 124.7 42.1 100.1 143.6 165.5 139.3 111.0
63 13 1.474 51.6 130.2 104.0 63.0 144.7 100.1 92.7 74.4 97.4 72.9 113.0
O6 0. 1.5458 0.2500 1.1155 0.500 1.93 0 CO2 1.158
0 O5 2.727 169.5
0 O7 2.205 128.0 62.6
0 O8 1.974 81.3 89.0 144.0
0 2 2.250 104.0 74.0 90.5 58.8
0 3 2.041 106.5 81.4 43.0 115.5 57.2
0 4 2.033 138.1 32.0 92.3 57.0 59.4 95.6
0 5 1.784 82.6 104.4 63.4 107.4 58.0 24.4 111.2
9 O8 1.974 81.3 89.0 144.0 46.2 103.1 159.8 67.8 150.9
15 O11 2.744 88.6 80.8 143.4 24.4 78.7 135.5 52.1 131.6 24.4
33 2 2.250 104.0 74.0 90.5 103.1 143.3 133.5 84.0 149.5 58.8 78.7
35 3 2.041 106.5 81.4 43.0 159.8 133.5 80.8 112.0 92.3 115.5 135.5 57.2
38 4 2.033 138.1 32.0 92.3 67.8 84.0 112.0 24.6 132.4 57.0 52.1 59.4
43 5 1.784 82.6 104.4 63.4 150.9 149.5 92.3 132.4 94.3 107.4 131.6 58.0
55 10 1.722 54.1 136.4 73.8 130.3 107.8 66.0 161.6 51.9 130.3 142.7 107.8
O7 0. 1.6283 0.2500 0.8407 0.500 1.84 0 CO4 1.135
0 O5 2.600 136.4
0 O6 2.205 155.0 68.6
0 3 1.563 107.2 95.2 62.9
0 5 2.127 114.7 99.1 48.6 19.9
0 6 1.475 85.7 58.4 115.0 86.3 105.1
0 7 2.170 56.6 81.1 146.9 108.9 128.7 33.0
0 12 2.176 44.0 100.4 149.4 91.1 109.4 42.9 25.2
16 O12 2.523 30.6 152.6 128.2 78.6 84.2 94.3 75.9 53.6
20 O12 2.523 30.6 152.6 128.2 111.6 108.0 115.9 84.9 74.5 39.0
35 3 1.563 107.2 95.2 62.9 115.7 95.8 148.2 135.4 147.6 111.6 78.6
43 5 2.127 114.7 99.1 48.6 95.8 75.9 157.5 155.2 158.6 108.0 84.2 19.9
46 6 1.475 85.7 58.4 115.0 148.2 157.5 65.4 53.8 78.2 115.9 94.3 86.3
49 7 2.170 56.6 81.1 146.9 135.4 155.2 53.8 26.6 47.1 84.9 75.9 108.9
55 10 2.390 111.2 112.4 43.8 58.7 39.2 144.0 161.4 136.2 87.4 87.4 58.7
61 12 2.176 44.0 100.4 149.4 147.6 158.6 78.2 47.1 58.4 74.5 53.6 91.1
O8 0. 1.3731 0.1696 1.2466 1.000 1.61 0 CO2 2.132
0 O6 1.974 32.5
0 O13 2.729 144.9 115.8
0 2 2.087 82.0 67.2 66.4
0 4 1.913 95.5 63.0 57.9 64.1
0 11 2.166 89.5 118.7 107.9 96.0 158.4
9 O8 1.548 68.7 66.9 121.2 130.7 79.7 121.5
15 O11 1.249 119.4 114.8 83.4 144.8 85.0 110.8 51.7
38 4 2.236 86.6 57.3 75.3 83.1 22.4 176.0 57.3 71.7
47 7 2.117 60.0 92.3 148.1 116.3 153.8 41.5 82.5 98.9 135.8
O9 0. 0.9837 0.2500 0.5980 0.500 2.14 0 CO3 2.286
0 O5 2.232 34.8
0 1 1.704 97.4 123.9
0 8 1.982 141.6 152.6 44.9
0 13 2.042 32.6 40.1 84.2 118.7
13 O10 0.713 94.9 60.0 141.2 111.1 86.7
17 O12 1.755 121.9 92.0 101.6 70.7 96.0 42.1
21 O12 1.755 121.9 92.0 140.6 95.8 127.3 42.1 57.4
30 1 1.704 97.4 123.9 73.1 80.1 121.5 141.2 140.6 101.6
52 8 1.982 141.6 152.6 80.1 53.5 162.0 111.1 95.8 70.7 44.9
63 13 2.042 32.6 40.1 121.5 162.0 63.0 86.7 127.3 96.0 84.2 118.7
O10 0. 2.0084 0.2500 0.7030 0.500 1.62 0 CO4 2.254
3 O5 1.975 158.7
11 O9 0.713 99.6 101.7
16 O12 1.316 46.4 121.3 116.6
20 O12 1.316 46.4 121.3 116.6 79.7
22 O13 3.021 84.9 80.5 133.6 40.8 99.8
27 O13 3.021 84.9 80.5 133.6 99.8 40.8 92.7
29 1 2.303 90.3 108.8 27.6 91.4 126.1 107.2 159.0
31 1 2.303 90.3 108.8 27.6 126.1 91.4 159.0 107.2 52.3
36 4 2.445 122.3 37.0 136.6 88.6 101.7 49.7 67.1 131.4 144.8
39 4 2.445 122.3 37.0 136.6 101.7 88.6 67.1 49.7 144.8 131.4 20.4
50 8 2.335 54.4 143.5 52.3 66.2 94.9 99.4 135.7 35.9 61.8 146.8 166.4
53 8 2.335 54.4 143.5 52.3 94.9 66.2 135.7 99.4 61.8 35.9 166.4 146.8
62 13 2.124 148.6 42.0 73.7 108.3 163.2 79.0 122.4 69.4 95.2 64.6 75.5
64 13 2.124 148.6 42.0 73.7 163.2 108.3 122.4 79.0 95.2 69.4 75.5 64.6
O11 0. 1.2498 0.2500 0.2619 0.500 1.95 0 CO1 2.361
0 CO3 2.186 106.7
5 O6 2.744 131.0 122.3
8 O8 1.249 130.7 103.4 40.8
10 O8 1.249 130.7 103.4 40.8 76.6
23 O13 2.868 60.0 122.5 91.0 71.0 128.2
28 O13 2.868 60.0 122.5 91.0 128.2 71.0 99.3
37 4 2.192 85.2 163.7 47.0 60.4 75.6 53.5 73.0
40 4 2.192 85.2 163.7 47.0 75.6 60.4 73.0 53.5 22.8
O12 0. 0.9211 0.1624 -0.2132 1.000 1.58 0 CO1 2.345
2 CO4 1.650 76.7
4 O5 2.886 98.0 130.8
7 O7 2.523 63.0 20.5 143.0
12 O9 1.755 126.5 93.2 50.6 113.4
14 O10 1.316 107.4 98.3 35.8 116.1 21.3
19 O12 1.686 68.9 59.3 73.0 70.5 61.3 50.2
23 O13 2.200 71.3 138.4 80.4 117.9 127.3 116.1 127.6
24 O13 2.309 71.9 107.7 117.0 88.4 155.7 152.8 140.6 36.9
51 8 2.169 141.7 65.0 107.3 79.8 59.5 80.1 91.3 140.1 118.0
58 12 2.142 117.4 46.8 136.4 54.9 86.7 105.3 95.8 132.8 98.5 29.5
O13 0. 1.0909 0.0229 1.0099 1.000 0.95 0 O8 2.729
0 4 2.358 43.4
13 O10 3.021 92.1 52.3
15 O11 2.868 25.6 48.4 82.1
17 O12 2.200 109.4 74.1 23.0 92.5
18 O12 2.309 100.4 141.6 165.9 106.6 143.1
25 O13 1.431 143.4 147.4 98.6 121.9 75.7 67.4
34 3 2.288 74.9 83.9 118.3 100.5 136.3 71.7 127.3
42 5 2.353 88.4 82.6 102.6 113.6 116.9 84.4 122.6 21.0
1 167. 0.8939 0.1445 0.4014 1.000 1.60 0 O9 1.704
0 8 1.431 77.9
13 O10 2.303 11.2 73.2
2 162. 1.4525 0.0282 1.0627 1.000 0.79 0 O6 2.250
0 O8 2.087 54.0
32 2 1.403 106.0 159.8
34 3 1.580 165.4 113.0 87.2
3 155. 1.6579 0.1125 0.9632 1.000 1.11 0 O6 2.041
0 O7 1.563 74.1
0 5 0.847 60.5 121.1
26 O13 2.288 142.5 121.2 83.9
32 2 1.580 109.0 132.1 98.6 86.1
4 142. 1.2834 0.2050 0.9702 1.000 1.81 0 O5 1.473
0 O6 2.033 100.9
0 O8 1.913 160.8 59.9
0 O13 2.358 118.6 131.4 78.7
9 O8 2.236 127.2 54.8 42.9 110.3
13 O10 2.445 53.9 150.5 143.9 77.9 124.6
15 O11 2.192 150.2 80.9 34.6 78.1 32.8 113.0
38 4 0.866 72.9 77.7 100.3 138.0 57.3 79.8 78.6
5 136. 1.6951 0.1141 1.0877 1.000 1.12 0 O6 1.784
0 O7 2.127 68.0
0 3 0.847 95.1 39.0
26 O13 2.353 164.5 97.5 75.2
55 10 1.536 62.0 79.7 117.4 111.5
6 122. 1.5113 0.1672 0.6789 1.000 1.44 0 O5 2.218
0 O7 1.475 87.1
0 7 1.232 126.9 106.2
0 9 1.571 80.0 161.7 91.9
0 12 1.487 166.0 94.5 39.4 101.2
46 6 1.593 69.0 57.3 76.0 127.6 100.2
56 11 1.570 119.4 152.8 64.2 39.9 61.4 134.9
7 120. 1.5559 0.1982 0.5298 1.000 1.55 0 O7 2.170
0 6 1.232 40.7
0 12 0.948 77.7 85.0
8 O8 2.117 154.5 120.6 123.3
49 7 0.997 76.7 104.0 126.4 97.5
50 8 1.618 104.8 125.5 41.1 100.6 104.1
56 11 1.517 105.4 68.7 74.7 71.0 158.0 96.6
8 120. 0.7462 0.1574 0.4871 1.000 1.76 0 O9 1.982
0 1 1.431 57.2
13 O10 2.335 16.5 70.8
17 O12 2.169 49.8 94.0 33.7
48 7 1.618 126.4 163.9 116.2 99.0
59 12 1.097 119.0 161.3 103.0 73.9 34.6
9 116. 1.3573 0.0676 0.5595 1.000 0.97 0 6 1.571
0 13 1.450 93.4
56 11 1.073 69.9 159.4
10 116. 0.7799 0.2500 0.1854 0.500 2.19 0 CO1 1.478
1 CO2 1.403 177.1
6 O6 1.722 140.9 42.0
7 O7 2.390 78.5 104.3 62.4
41 5 1.536 96.0 85.5 66.1 61.1
44 5 1.536 96.0 85.5 66.1 61.1 116.7
11 112. 1.4790 0.0522 1.5155 1.000 0.98 0 O8 2.166
45 6 1.570 102.8
47 7 1.517 67.6 47.0
54 9 1.073 92.3 70.1 101.8
57 11 1.095 111.2 143.1 137.1 120.9
60 12 1.563 93.8 56.7 35.8 126.5 105.9
12 111. 1.6574 0.1398 0.5826 1.000 1.20 0 CO4 1.571
0 O7 2.176 30.1
0 6 1.487 71.7 42.5
0 7 0.948 88.5 77.1 55.6
16 O12 2.142 49.9 71.5 111.2 136.1
50 8 1.097 102.2 131.8 158.3 104.3 76.6
56 11 1.563 133.4 103.4 61.9 69.4 147.2 122.4
13 101. 1.2160 0.1392 0.6215 1.000 1.44 0 CO3 1.235
0 O5 1.474 59.1
0 O9 2.042 84.7 76.9
0 9 1.450 88.4 116.4 158.6
13 O10 2.124 89.7 63.6 19.6 177.7
Atom Code x y z Height Symmetry transformation
CO2 1 0.6385 0.2500 0.2759 2.27 -1.0000+X 0.0000+Y -1.0000+Z
CO4 2 0.7294 0.2500 -0.2500 2.14 -1.0000+X 0.0000+Y -1.0000+Z
O5 3 2.2765 0.2500 0.7692 1.49 1.0000+X 0.0000+Y 0.0000+Z
O5 4 1.2765 0.2500 -0.2308 1.86 0.0000+X 0.0000+Y -1.0000+Z
O6 5 1.5458 0.2500 0.1155 1.77 0.0000+X 0.0000+Y -1.0000+Z
O6 6 0.5458 0.2500 0.1155 2.30 -1.0000+X 0.0000+Y -1.0000+Z
O7 7 0.6283 0.2500 -0.1593 2.21 -1.0000+X 0.0000+Y -1.0000+Z
O8 8 1.3731 0.1696 0.2466 1.45 0.0000+X 0.0000+Y -1.0000+Z
O8 9 1.3731 0.3304 1.2466 2.47 0.0000+X 0.5000-Y 0.0000+Z
O8 10 1.3731 0.3304 0.2466 2.31 0.0000+X 0.5000-Y -1.0000+Z
O9 11 1.9837 0.2500 0.5980 1.61 1.0000+X 0.0000+Y 0.0000+Z
O9 12 0.9837 0.2500 -0.4020 1.98 0.0000+X 0.0000+Y -1.0000+Z
O10 13 1.0084 0.2500 0.7030 2.15 -1.0000+X 0.0000+Y 0.0000+Z
O10 14 1.0084 0.2500 -0.2970 1.99 -1.0000+X 0.0000+Y -1.0000+Z
O11 15 1.2498 0.2500 1.2619 2.11 0.0000+X 0.0000+Y 1.0000+Z
O12 16 1.9211 0.1624 0.7868 1.21 1.0000+X 0.0000+Y 1.0000+Z
O12 17 0.9211 0.1624 0.7868 1.74 0.0000+X 0.0000+Y 1.0000+Z
O12 18 1.0789 -0.1624 1.2132 0.00 2.0000-X 0.0000-Y 1.0000-Z
O12 19 0.9211 0.3376 -0.2132 2.51 0.0000+X 0.5000-Y 0.0000+Z
O12 20 1.9211 0.3376 0.7868 2.14 1.0000+X 0.5000-Y 1.0000+Z
O12 21 0.9211 0.3376 0.7868 2.67 0.0000+X 0.5000-Y 1.0000+Z
O13 22 2.0909 0.0229 1.0099 0.42 1.0000+X 0.0000+Y 0.0000+Z
O13 23 1.0909 0.0229 0.0099 0.79 0.0000+X 0.0000+Y -1.0000+Z
O13 24 0.9091 -0.0229 -0.0099 0.63 2.0000-X 0.0000-Y 1.0000-Z
O13 25 0.9091 -0.0229 0.9901 0.80 2.0000-X 0.0000-Y 2.0000-Z
O13 26 1.9091 -0.0229 0.9901 0.27 3.0000-X 0.0000-Y 2.0000-Z
O13 27 2.0909 0.4771 1.0099 2.83 1.0000+X 0.5000-Y 0.0000+Z
O13 28 1.0909 0.4771 0.0099 3.20 0.0000+X 0.5000-Y -1.0000+Z
1 29 1.8939 0.1445 0.4014 1.07 1.0000+X 0.0000+Y 0.0000+Z
1 30 0.8939 0.3555 0.4014 2.72 0.0000+X 0.5000-Y 0.0000+Z
1 31 1.8939 0.3555 0.4014 2.19 1.0000+X 0.5000-Y 0.0000+Z
2 32 1.5475 -0.0282 0.9373 0.42 3.0000-X 0.0000-Y 2.0000-Z
2 33 1.4525 0.4718 1.0627 3.15 0.0000+X 0.5000-Y 0.0000+Z
3 34 1.3421 -0.1125 1.0368 0.10 3.0000-X 0.0000-Y 2.0000-Z
3 35 1.6579 0.3875 0.9632 2.58 0.0000+X 0.5000-Y 0.0000+Z
4 36 2.2834 0.2050 0.9702 1.28 1.0000+X 0.0000+Y 0.0000+Z
4 37 1.2834 0.2050 -0.0298 1.64 0.0000+X 0.0000+Y -1.0000+Z
4 38 1.2834 0.2950 0.9702 2.28 0.0000+X 0.5000-Y 0.0000+Z
4 39 2.2834 0.2950 0.9702 1.75 1.0000+X 0.5000-Y 0.0000+Z
4 40 1.2834 0.2950 -0.0298 2.12 0.0000+X 0.5000-Y -1.0000+Z
5 41 0.6951 0.1141 0.0877 1.49 -1.0000+X 0.0000+Y -1.0000+Z
5 42 1.3049 -0.1141 0.9123 0.09 3.0000-X 0.0000-Y 2.0000-Z
5 43 1.6951 0.3859 1.0877 2.57 0.0000+X 0.5000-Y 0.0000+Z
5 44 0.6951 0.3859 0.0877 2.94 -1.0000+X 0.5000-Y -1.0000+Z
6 45 1.5113 0.1672 1.6789 1.60 0.0000+X 0.0000+Y 1.0000+Z
6 46 1.5113 0.3328 0.6789 2.32 0.0000+X 0.5000-Y 0.0000+Z
7 47 1.5559 0.1982 1.5298 1.72 0.0000+X 0.0000+Y 1.0000+Z
7 48 0.5559 0.1982 0.5298 2.08 -1.0000+X 0.0000+Y 0.0000+Z
7 49 1.5559 0.3018 0.5298 2.11 0.0000+X 0.5000-Y 0.0000+Z
8 50 1.7462 0.1574 0.4871 1.23 1.0000+X 0.0000+Y 0.0000+Z
8 51 0.7462 0.1574 -0.5129 1.60 0.0000+X 0.0000+Y -1.0000+Z
8 52 0.7462 0.3426 0.4871 2.74 0.0000+X 0.5000-Y 0.0000+Z
8 53 1.7462 0.3426 0.4871 2.21 1.0000+X 0.5000-Y 0.0000+Z
9 54 1.3573 0.0676 1.5595 1.13 0.0000+X 0.0000+Y 1.0000+Z
10 55 1.7799 0.2500 1.1854 1.82 1.0000+X 0.0000+Y 1.0000+Z
11 56 1.4790 0.0522 0.5155 0.82 0.0000+X 0.0000+Y -1.0000+Z
11 57 1.5210 -0.0522 1.4845 0.40 3.0000-X 0.0000-Y 3.0000-Z
12 58 0.6574 0.1398 -0.4174 1.57 -1.0000+X 0.0000+Y -1.0000+Z
12 59 0.6574 0.1398 0.5826 1.73 -1.0000+X 0.0000+Y 0.0000+Z
12 60 1.6574 0.1398 1.5826 1.36 0.0000+X 0.0000+Y 1.0000+Z
12 61 1.6574 0.3602 0.5826 2.37 0.0000+X 0.5000-Y 0.0000+Z
13 62 2.2160 0.1392 0.6215 0.91 1.0000+X 0.0000+Y 0.0000+Z
13 63 1.2160 0.3608 0.6215 2.61 0.0000+X 0.5000-Y 0.0000+Z
13 64 2.2160 0.3608 0.6215 2.08 1.0000+X 0.5000-Y 0.0000+Z
0.1 seconds elapsed time
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ zhu4 finished at 17:15:31 Total elapsed time: 2.6 secs +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++