+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0951_90 started at 23:16:31 on 15 Dec 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0951_90 in R-3 CELL 0.71073 7.2938 7.2938 17.1045 90.000 90.000 120.000 ZERR 1.00 0.0010 0.0010 0.0034 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC O H S K FE UNIT 14 6 2 1 3 V = 788.04 At vol = 39.4 F(000) = 247.0 mu = 1.66 mm-1 Max single Patterson vector = 177.6 cell wt = 500.82 rho = 1.055 OMIT 4.00 180.00 ESEL 1.400 5.000 0.005 0.700 0 INIT 9 16 0.80 0.20 0.20 PHAN 10 0.90 0.40 81 40 10 TREF 256 103 0.90 2 -0.95 HKLF 4 7403 Reflections read, of which 4959 rejected Maximum h, k, l and 2-Theta = 9. 9. 22. 55.30 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 5 2 244.83 3.48 70.89 -4 3 8 94.90 4.65 52.74 408 Unique reflections, of which 377 observed R(int) = 0.0399 R(sigma) = 0.0415 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) 3. 2. 7. 11. 16. 17. 11. 21. 14. 38. 38. 64. 97. N(measured) 3. 2. 7. 12. 16. 17. 11. 22. 15. 39. 42. 66. 108. N(theory) 3. 2. 7. 12. 16. 17. 11. 22. 15. 39. 42. 66. 108. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 3379 / 2040 Observed E .GT. 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 2.200 2.300 Number 99 85 65 49 36 23 14 8 6 3 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.872 0.872 0.929 0.808 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0951_90 in R-3 ESEL Emin 1.400 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 81 mtpr 40 mnqr 10 TREF np 256. nE 103 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -8 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 36 Reflections and 191. unique TPR for phase annealing 36 Phases refined using 191. unique TPR 36 Reflections and 191. unique TPR for R(alpha) 0.0 seconds CPU time 4 Unique negative quartets found, 4 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 864 / 1871 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 10 2.237 0.09 -2 4 0 1.984 1.00 0 2 16 1.890 0.26 -4 4 10 1.724 0.36 -2 4 6 1.427 0.80 2 2 6 1.436 0.77 0 6 0 1.653 0.97 Expected value of Sigma-1 = 0.880 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 10 2.237 180 sigma-1 = 0.089 0 3 3 2.467 random phase -2 4 0 1.984 0 sigma-1 = 1.000 -3 6 0 2.438 random phase -1 4 13 1.886 random phase 0 2 1 1.685 random phase -6 4 5 1.786 random phase -1 3 8 1.496 random phase -2 4 6 1.427 0 sigma-1 = 0.803 -1 3 14 1.840 random phase 0 6 0 1.653 0 sigma-1 = 0.965 0 3 9 1.541 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 4 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 642 / 10473 0.0 seconds CPU time STRUCTURE SOLUTION for 04src0951_90 in R-3 Phase annealing cycle: 1 Beta = 0.03956 Ralpha 0.079 2.164 0.701 1.124 0.111 1.255 0.600 2.432 0.360 1.959 0.657 0.398 1.705 0.189 2.277 0.106 0.162 0.057 2.930 0.039 Nqual 1.000 0.230-0.891-0.787 0.143 0.235-0.990 0.588-0.872-0.991 0.822-0.630-0.180 0.885-0.273 0.835 0.643 1.000 0.409 0.725 Mabs 0.948 0.378 0.564 0.482 0.873 0.464 0.589 0.364 0.666 0.400 0.581 0.663 0.419 0.755 0.378 0.852 0.799 0.960 0.339 0.992 Phase annealing cycle: 2 Beta = 0.04395 Ralpha 0.059 0.698 0.069 0.279 0.055 0.535 0.417 1.548 0.062 1.548 0.055 0.058 0.953 0.059 0.912 0.059 0.059 0.062 1.630 0.024 Nqual 1.000-0.136-1.000-0.919 1.000 0.061-0.928 0.298-1.000-0.991 1.000-1.000-0.183 1.000-0.694 1.000 1.000 1.000 0.423 1.000 Mabs 1.012 0.559 0.965 0.717 1.012 0.605 0.654 0.429 0.999 0.433 1.012 1.000 0.508 1.007 0.515 1.007 1.012 0.998 0.422 1.182 Phase annealing cycle: 3 Beta = 0.04883 Ralpha 0.056 0.473 0.058 0.059 0.056 0.567 0.092 1.270 0.062 1.521 0.060 0.062 0.864 0.059 0.824 0.059 0.057 0.055 2.062 0.024 Nqual 1.000-1.000-1.000-0.698 1.000 0.098-1.000-0.594-1.000-0.991 1.000-1.000-0.496 1.000-0.779 1.000 1.000 1.000-0.547 1.000 Mabs 1.006 0.625 1.000 0.956 1.005 0.595 0.875 0.463 0.999 0.436 1.004 0.992 0.525 1.012 0.531 1.012 1.005 1.012 0.381 1.182 Phase annealing cycle: 4 Beta = 0.05426 Ralpha 0.062 0.306 0.062 0.060 0.057 0.439 0.056 0.560 0.060 1.260 0.059 0.062 0.751 0.059 0.955 0.059 0.059 0.056 1.520 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 0.737-1.000 0.072-1.000-1.000 1.000-1.000-0.513 1.000-0.770 1.000 1.000 1.000 0.433 1.000 Mabs 0.998 0.697 0.992 0.993 0.998 0.637 0.994 0.600 0.993 0.465 1.012 0.999 0.550 1.012 0.508 1.012 1.007 1.005 0.430 1.182 Phase annealing cycle: 5 Beta = 0.06029 Ralpha 0.055 0.306 0.062 0.060 0.062 0.294 0.060 0.582 0.060 1.201 0.059 0.062 0.756 0.059 0.824 0.059 0.055 0.060 1.316 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 0.098-1.000-1.000 1.000-1.000-0.999 1.000-0.762 1.000 1.000 1.000 0.014 1.000 Mabs 1.012 0.697 0.999 0.994 0.998 0.707 0.985 0.590 0.994 0.470 1.012 0.999 0.546 1.012 0.532 1.012 1.012 1.004 0.458 1.182 Phase annealing cycle: 6 Beta = 0.06699 Ralpha 0.060 0.306 0.062 0.062 0.055 0.294 0.060 0.490 0.062 1.059 0.055 0.058 0.353 0.053 0.848 0.059 0.060 0.059 0.988 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 0.097-1.000-1.000 1.000-1.000-0.925 0.669-0.761 1.000 1.000 1.000 0.210 1.000 Mabs 1.004 0.697 0.999 0.999 1.012 0.707 0.994 0.618 0.999 0.490 1.012 1.000 0.678 0.987 0.526 1.012 1.004 1.012 0.503 1.182 Phase annealing cycle: 7 Beta = 0.07443 Ralpha 0.059 0.306 0.062 0.062 0.060 0.294 0.062 0.535 0.062 1.004 0.060 0.062 0.306 0.059 0.848 0.053 0.053 0.059 0.548 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 0.061-1.000-0.967 1.000-1.000-1.000 1.000-0.761 0.669 0.669 1.000 0.072 1.000 Mabs 1.012 0.702 0.999 0.999 1.004 0.707 0.999 0.605 0.999 0.499 1.004 0.992 0.697 1.012 0.526 0.987 0.987 1.012 0.604 1.182 Phase annealing cycle: 8 Beta = 0.08270 Ralpha 0.055 0.306 0.062 0.062 0.059 0.294 0.062 0.567 0.062 1.048 0.059 0.062 0.306 0.059 0.848 0.053 0.059 0.059 0.560 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 0.098-1.000-0.962 1.000-1.000-1.000 1.000-0.761 0.669 1.000 1.000 0.072 1.000 Mabs 1.012 0.702 0.999 0.999 1.012 0.707 0.999 0.595 0.999 0.492 1.012 0.999 0.697 1.012 0.526 0.987 1.012 1.012 0.600 1.182 Phase annealing cycle: 9 Beta = 0.09189 Ralpha 0.060 0.306 0.062 0.062 0.055 0.294 0.062 0.439 0.062 1.004 0.055 0.062 0.306 0.059 0.836 0.059 0.055 0.059 0.524 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 0.737-1.000-0.967 1.000-1.000-1.000 1.000-0.729 1.000 1.000 1.000 0.061 1.000 Mabs 1.004 0.697 0.999 0.999 1.012 0.707 0.999 0.637 0.999 0.499 1.012 0.999 0.697 1.012 0.530 1.012 1.012 1.012 0.609 1.182 Phase annealing cycle: 10 Beta = 0.10210 Ralpha 0.059 0.306 0.062 0.062 0.060 0.294 0.058 0.294 0.062 0.965 0.060 0.062 0.306 0.059 0.864 0.059 0.060 0.059 0.560 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 1.000-1.000-0.967 1.000-1.000-1.000 1.000-0.496 1.000 1.000 1.000 0.072 1.000 Mabs 1.012 0.702 0.999 0.999 1.004 0.707 1.000 0.707 0.999 0.506 1.004 0.999 0.702 1.012 0.525 1.012 1.004 1.012 0.600 1.182 Phase refinement cycle: 1 Ralpha 0.059 0.306 0.062 0.062 0.059 0.294 0.062 0.294 0.062 1.053 0.059 0.062 0.306 0.059 0.782 0.059 0.059 0.059 0.535 0.024 Nqual 1.000-1.000-1.000-1.000 1.000 1.000-1.000 1.000-1.000-1.000 1.000-1.000-1.000 1.000-0.505 1.000 1.000 1.000 0.061 1.000 Mabs 1.012 0.702 0.999 0.999 1.012 0.707 0.992 0.707 0.999 0.492 1.012 0.999 0.702 1.012 0.543 1.012 1.012 1.012 0.605 1.182 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1720229. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 212537. 0.306 -1.000 0.379 0.702 0.306 -++-- -- 1062685. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1119121. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1401301. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 715049. 0.294 1.000 0.379 0.707 4.096 -++-- -- 1478093. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1099009. 0.294 1.000 0.379 0.707 4.096 -++-- -- 1300741. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 212249. 1.053 -1.000 0.379 0.492 1.053 -++-- -- 1061245. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1111921. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1365301. 0.306 -1.000 0.379 0.702 0.306 -++-- -- 535049. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 578093. 0.754 -0.974 0.379 0.549 0.754 -++-- -- 793313. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1869413. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 958457. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 597981. 0.535 0.061 0.379 0.605 1.557 -++-- -- 892753. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 269461. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1347305. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 445069. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 128193. 0.360 -1.000 0.673 0.689 0.360 -++-- -+ 640965. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1107673. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1344061. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 428849. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 47093. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 235465. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1177325. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1692321. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1824157. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1459181. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1004449. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1995697. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 486521. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 827941. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 1602337. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1563733. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1507325. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1589877. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1998189. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1657929. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2031541. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1527209. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 732177. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1254233. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1235805. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 1716557. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1203453. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 888293. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 197809. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 420405. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 518601. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1626781. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 2047493. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2012189. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 301533. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 823637. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 84081. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 942581. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 855677. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1657453. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 433737. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 485377. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 2045637. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1072481. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1764469. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1224221. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1675661. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 562229. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 112005. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1242513. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 1053357. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1245397. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 851765. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 667933. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 809277. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1223717. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1580973. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1069989. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 82381. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1975485. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1888049. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1431201. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 489337. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 2059525. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1177. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 1748585. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1628049. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 349533. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1747665. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 469317. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1375061. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 891493. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1646637. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 88205. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2050225. 0.024 1.000 0.649 1.182 3.826 +++++ ++ 941925. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1710617. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 892885. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1005473. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 842389. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 691293. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 751905. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 17641. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1731285. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 924097. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1140053. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1393165. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 868937. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 499477. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 754601. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1675853. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1247701. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1190885. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 1760121. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2010413. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 400233. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 452081. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 773377. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 583733. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2044201. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 70125. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 823989. 0.062 -1.000 1.000 0.999 0.062* -+--+ ++ 1293637. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 2059985. 0.059 1.000 1.000 1.012 3.861 -+--+ ++ 810705. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1393257. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 674829. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1276993. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 93509. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1202865. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1820021. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 447005. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 137873. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 689365. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1349673. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 456909. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 187393. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 936965. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 497717. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 391433. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 2039513. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 683853. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 584897. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1595545. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1208177. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1776717. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 2033065. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1189501. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1830529. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1088941. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 387525. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1730329. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1423173. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1998593. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1624397. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1798461. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 372245. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 939489. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1896421. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 976797. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 921333. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1613993. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 503141. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1626441. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1324901. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 33077. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1978533. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 205313. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 333049. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1228829. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 938521. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 856513. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ 1629085. 0.062 -1.000 1.000 0.999 0.062 -+--+ ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 91 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 2 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 1 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 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 162 256. Phase sets refined - best is code 823989. with CFOM = 0.0616 0.1 seconds CPU time Tangent expanded to 99 out of 99 E greater than 1.400 Highest memory used = 555 / 769 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 19 GRID -1.042 -2 -2 1.042 2 2 E-Fourier for 04src0951_90 in R-3 Maximum = 602.22, minimum = -137.70 highest memory used = 8659 / 4213 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height FE1 0.0000 0.0000 0.0393 0.3333 602.2 FE2 0.3333 0.6667 0.0113 0.3333 495.5 S3 0.4952 0.5073 0.1534 1.0000 363.8 Peak list optimization RE = 0.369 for 8 surviving atoms and 99 E-values Highest memory used = 1474 / 891 0.0 seconds CPU time E-Fourier for 04src0951_90 in R-3 Maximum = 566.02, minimum = -170.32 highest memory used = 8683 / 4213 0.0 seconds CPU time Peak list optimization RE = 0.348 for 11 surviving atoms and 99 E-values Highest memory used = 1498 / 891 0.0 seconds CPU time E-Fourier for 04src0951_90 in R-3 Maximum = 597.63, minimum = -181.39 highest memory used = 8683 / 4213 0.0 seconds CPU time Molecule 1 scale 0.830 inches = 2.109 cm per Angstrom S3 6 5 7 1 S3 8 8 FE* 2 1 5 6 1 2 S3 6 3 7 5 2 8 7 FE2 8 4 2 6 5 5 2 FE1 6 3 S3 S3 8 2 S3 4 7 3 FE2 8 5 4 FE1 7 S3 6 8 S3 S3 1 6 1 5 6 5 1 2 4 S3 7 8 FE* 2 S37 1 1 8 3 S3 S3 6 4 3 4 5 6 FE1 FE2 3 5 1 7 3 8 FE1 3 3 Atom Peak x y z SOF Height Distances and Angles FE1 0. 0.0000 0.0000 0.0393 0.333 2.77 0 S3 3.248 0 1 3.360 36.2 0 3 1.408 30.4 61.5 0 4 2.540 18.0 51.4 12.5 0 7 2.852 33.9 68.1 34.8 30.0 1 FE1 1.344 137.8 153.2 107.4 119.8 118.2 12 S3 3.248 71.1 35.1 95.5 86.3 101.0 137.8 16 S3 3.248 71.1 69.0 95.8 84.9 65.8 137.8 71.1 20 1 3.020 50.5 36.6 55.4 53.3 82.2 116.7 50.9 105.5 22 1 3.360 69.0 45.9 99.3 86.9 84.0 153.2 36.2 35.1 79.0 23 1 3.021 105.5 77.9 135.9 123.5 115.4 116.7 50.5 50.9 101.4 36.6 25 1 3.360 35.1 45.9 60.8 49.1 38.1 153.2 69.0 36.2 77.9 45.9 79.0 26 1 3.020 50.9 79.0 56.4 51.4 21.7 116.7 105.5 50.5 101.4 77.9 101.4 35 3 2.218 175.1 147.5 144.7 157.1 143.8 37.3 112.8 112.6 129.2 116.0 79.4 37 3 1.408 95.8 60.8 111.4 106.6 128.9 107.4 30.4 95.5 56.4 61.5 55.4 38 3 2.218 112.6 148.3 87.1 96.9 83.6 37.3 175.1 112.8 128.6 147.5 129.2 40 3 1.408 95.5 99.3 111.4 104.1 76.7 107.4 95.8 30.4 135.9 60.8 56.4 41 3 2.218 112.8 116.0 87.1 98.4 115.6 37.3 112.6 175.1 79.4 148.3 128.6 44 4 2.540 84.9 49.1 104.1 97.4 117.0 119.8 18.0 86.3 51.4 51.4 53.3 46 4 2.540 86.3 86.9 106.6 97.4 73.0 119.8 84.9 18.0 123.5 49.1 51.4 48 5 3.204 107.1 71.1 129.8 122.0 134.3 107.5 36.0 81.3 77.0 52.5 34.5 52 5 3.204 81.3 97.4 90.9 85.5 56.3 107.5 107.1 36.0 130.1 71.1 77.0 55 5 3.204 36.0 52.5 22.3 26.0 55.3 107.5 81.3 107.1 34.5 97.4 130.1 57 6 2.803 65.4 84.0 77.0 70.4 42.2 118.8 100.4 33.5 114.6 66.6 82.4 FE2 0. 0.3333 -0.3333 0.3220 0.333 2.66 0 S3 3.165 0 2 1.617 29.4 0 5 2.352 68.1 85.9 0 6 3.207 24.9 27.2 92.9 0 8 2.427 19.5 23.7 62.5 37.5 8 S3 3.527 75.0 104.4 54.0 87.5 86.8 11 S3 3.563 102.4 73.0 125.0 90.2 90.6 177.3 13 S3 3.165 67.4 91.4 84.9 65.9 86.1 35.7 143.7 14 S3 3.527 35.7 56.2 32.5 60.5 32.7 59.8 117.9 75.0 15 S3 3.563 143.1 124.1 148.4 118.3 147.7 118.2 64.1 102.4 177.3 17 S3 3.165 67.4 91.7 18.3 90.2 68.4 35.7 143.1 67.4 35.7 143.7 18 S3 3.527 35.7 55.9 85.9 30.5 55.1 59.8 118.2 35.7 59.8 117.9 75.0 19 S3 3.563 143.7 125.0 91.6 150.9 124.4 117.9 64.1 143.1 118.2 64.1 102.4 21 1 2.689 117.2 91.9 158.2 95.0 114.8 146.6 34.9 116.8 147.3 33.7 174.4 24 1 2.689 174.4 145.0 114.6 152.4 156.5 110.6 72.0 117.2 146.6 34.9 116.8 27 1 2.689 116.8 91.5 100.1 116.1 98.5 147.3 33.7 174.4 110.6 72.0 117.2 28 2 2.865 69.7 40.4 110.0 60.2 59.2 144.7 32.6 124.4 89.9 91.4 123.7 29 2 1.617 91.7 108.2 109.7 81.0 111.2 55.9 125.0 29.4 104.4 73.0 91.4 31 2 2.865 123.7 123.3 140.5 103.1 140.5 90.4 91.3 69.7 144.7 32.6 124.4 32 2 1.617 91.4 108.2 23.5 116.1 85.3 56.2 124.1 91.7 55.9 125.0 29.4 34 2 2.865 124.4 124.8 60.2 147.5 110.0 89.9 91.4 123.7 90.4 91.3 69.7 36 3 3.006 112.5 141.8 71.1 121.8 122.8 37.5 145.2 57.4 91.8 86.9 57.8 39 3 3.006 57.8 57.0 41.0 77.9 40.5 91.6 86.7 112.5 37.5 145.2 57.4 42 3 3.006 57.4 56.0 121.9 34.0 71.4 91.8 86.9 57.8 91.6 86.7 112.5 S3 0. 0.1715 -0.1740 0.1800 1.000 2.67 0 FE1 3.248 0 FE2 3.165 177.7 0 1 2.054 74.9 103.2 0 2 1.927 153.4 24.3 85.0 0 3 2.155 19.3 163.0 89.4 172.7 0 4 1.145 43.3 139.0 109.5 163.1 24.1 0 5 3.162 137.3 43.6 93.6 59.9 125.3 109.0 0 6 1.373 99.9 79.3 105.9 68.7 108.6 113.6 122.7 0 7 1.818 61.0 120.1 129.4 125.6 55.6 51.7 135.5 62.3 0 8 1.194 135.7 42.7 61.5 33.8 144.6 147.2 45.6 99.1 159.4 5 FE2 3.527 77.3 105.0 129.8 129.3 58.0 34.2 79.7 119.6 64.7 125.0 6 FE2 3.563 100.0 77.6 48.6 53.3 119.3 143.2 102.2 60.9 114.4 56.8 177.3 13 S3 3.515 125.8 56.3 158.9 76.4 109.9 87.7 68.6 76.7 70.7 97.5 60.1 14 S3 2.080 99.2 81.7 81.7 94.8 89.0 79.2 38.1 160.6 126.6 68.5 62.6 17 S3 3.515 125.4 56.3 106.4 76.7 109.5 90.5 19.6 129.5 118.6 65.2 60.1 18 S3 2.080 99.8 81.7 162.9 94.4 89.6 74.4 100.8 58.5 39.8 124.2 62.6 20 1 2.684 60.3 119.4 48.4 117.4 61.2 69.9 81.1 149.0 116.7 83.7 81.5 25 1 1.996 75.5 103.0 80.6 84.3 90.2 106.2 144.2 31.4 66.1 103.2 130.5 26 1 2.703 60.2 120.2 116.8 117.2 61.5 64.9 149.5 49.1 17.8 147.8 82.3 30 2 2.942 72.8 109.1 103.9 130.0 56.0 39.5 70.4 146.2 86.4 109.1 27.1 33 2 2.950 73.3 108.9 145.1 129.5 56.6 35.7 100.0 93.4 38.8 144.4 27.1 39 3 2.985 120.8 58.4 56.7 57.0 123.1 123.3 37.3 123.1 172.0 24.2 107.6 42 3 2.969 121.2 58.6 122.2 56.5 123.8 118.1 99.9 25.3 69.1 90.3 108.0 45 4 2.087 123.6 56.4 72.5 63.9 118.7 111.1 21.7 132.6 153.5 37.0 90.0 1 238. 0.2395 0.1231 0.2147 1.000 3.31 0 FE1 3.360 0 S3 2.054 69.0 0 8 1.817 103.9 35.3 12 S3 1.996 69.4 137.8 173.0 60 6 1.092 101.7 159.6 145.2 41.0 71 7 1.120 99.4 37.4 17.6 161.3 134.1 2 178. 0.2118 -0.2156 0.2885 1.000 3.26 0 FE2 1.617 0 S3 1.927 126.3 0 8 1.147 121.9 35.4 51 5 1.081 120.0 33.6 68.9 3 164. 0.1065 -0.1062 0.0639 1.000 2.20 0 FE1 1.408 0 S3 2.155 130.3 0 4 1.205 152.9 22.9 1 FE1 2.218 35.3 165.6 171.1 4 114. 0.1656 -0.1832 0.1131 1.000 2.13 0 FE1 2.540 0 S3 1.145 118.6 0 3 1.205 14.6 133.0 0 7 1.427 87.2 89.3 90.6 14 S3 2.179 121.9 69.7 119.9 149.6 18 S3 2.087 126.9 73.7 128.1 39.8 110.9 55 5 1.445 103.6 99.9 95.9 159.9 30.6 126.1 61 6 1.511 83.4 83.9 83.6 163.9 38.6 148.3 36.2 82 8 1.342 105.0 105.4 100.4 34.3 129.4 32.3 125.6 161.7 5 96. 0.6113 -0.1106 0.2378 1.000 1.11 0 FE2 2.352 0 S3 3.162 68.2 14 S3 1.993 108.3 40.1 17 S3 1.189 123.3 97.2 77.1 32 2 1.081 36.5 104.6 144.6 116.1 45 4 1.445 85.3 32.2 34.5 111.2 118.9 63 6 0.920 154.5 101.6 64.3 80.2 146.7 75.8 81 8 1.262 78.0 114.3 126.4 58.2 58.0 146.5 126.8 6 95. -0.0171 -0.3124 0.2152 1.000 3.56 0 FE2 3.207 0 S3 1.373 75.9 0 7 1.694 123.2 71.9 18 S3 1.796 84.7 80.8 45.3 25 1 1.092 140.0 107.6 94.4 135.3 47 4 1.511 55.4 98.0 84.4 39.3 152.7 51 5 0.920 18.4 58.5 116.9 88.2 134.3 68.0 7 88. -0.0418 -0.3637 0.1180 1.000 2.77 0 FE1 2.852 0 S3 1.818 85.1 0 4 1.427 62.8 39.0 0 6 1.694 107.9 45.9 84.7 18 S3 1.348 160.0 80.6 97.5 71.3 26 1 1.120 87.6 132.4 147.7 93.2 112.3 82 8 0.821 104.9 88.9 67.1 119.1 61.2 138.2 8 73. 0.2772 -0.0993 0.2371 1.000 2.79 0 FE2 2.427 0 S3 1.194 117.8 0 1 1.817 155.3 83.3 0 2 1.147 34.4 110.8 129.0 14 S3 1.982 105.8 77.5 90.6 139.6 45 4 1.342 84.5 110.7 100.6 117.3 33.9 51 5 1.262 71.4 57.8 115.3 53.1 122.5 138.9 71 7 0.822 157.9 81.7 24.3 151.7 66.6 78.5 130.5 Atom Code x y z Height Symmetry transformation FE1 1 0.0000 0.0000 -0.0393 2.13 0.0000-X 0.0000-Y 0.0000-Z FE1 2 0.6667 0.3333 0.2941 2.34 0.6667-X 0.3333-Y 0.3333-Z FE1 3 -0.3333 -0.6667 0.2941 4.94 -0.3333-X -0.6667-Y 0.3333-Z FE2 4 -0.3333 -0.6667 -0.0113 2.44 -0.6667+X -0.3333+Y -0.3333+Z FE2 5 0.3333 -0.3333 0.0113 0.11 0.6667-X -0.6667-Y 0.3333-Z FE2 6 0.0000 0.0000 0.3447 5.27 0.3333-X -0.3333-Y 0.6667-Z FE2 7 1.0000 0.0000 0.3447 0.33 1.3333-X -0.3333-Y 0.6667-Z S3 8 0.4952 -0.4927 0.1534 0.10 0.6667-X -0.6667-Y 0.3333-Z S3 9 0.4952 0.5073 0.1534 2.44 0.6667-X 0.3333-Y 0.3333-Z S3 10 -0.5048 -0.4927 0.1534 5.05 -0.3333-X -0.6667-Y 0.3333-Z S3 11 0.1619 -0.1594 0.4867 5.26 0.3333-X -0.3333-Y 0.6667-Z S3 12 0.1740 0.3454 0.1800 3.87 0.0000-Y 0.0000+X-Y 0.0000+Z S3 13 0.1740 -0.6546 0.1800 1.53 0.0000-Y -1.0000+X-Y 0.0000+Z S3 14 0.4927 -0.0121 0.1534 1.24 0.6667+Y 0.3333-X+Y 0.3333-Z S3 15 0.1594 -0.6788 0.4867 4.06 0.3333+Y -0.3333-X+Y 0.6667-Z S3 16 -0.3454 -0.1715 0.1800 5.23 0.0000-X+Y 0.0000-X 0.0000+Z S3 17 0.6546 -0.1715 0.1800 0.28 1.0000-X+Y 0.0000-X 0.0000+Z S3 18 0.0121 -0.4952 0.1534 2.49 -0.3333+X-Y -0.6667+X 0.3333-Z S3 19 0.6788 -0.1619 0.4867 2.70 0.3333+X-Y -0.3333+X 0.6667-Z 1 20 0.4272 0.2102 0.1186 1.80 0.6667-X 0.3333-Y 0.3333-Z 1 21 0.0938 -0.4564 0.4520 4.62 0.3333-X -0.3333-Y 0.6667-Z 1 22 -0.1231 0.1164 0.2147 5.09 0.0000-Y 0.0000+X-Y 0.0000+Z 1 23 -0.2102 0.2169 0.1186 4.97 -0.3333+Y 0.3333-X+Y 0.3333-Z 1 24 0.4564 -0.4497 0.4520 2.84 0.3333+Y -0.3333-X+Y 0.6667-Z 1 25 -0.1164 -0.2395 0.2147 4.22 0.0000-X+Y 0.0000-X 0.0000+Z 1 26 -0.2169 -0.4272 0.1186 3.49 -0.3333+X-Y -0.6667+X 0.3333-Z 1 27 0.4497 -0.0938 0.4520 3.71 0.3333+X-Y -0.3333+X 0.6667-Z 2 28 0.1216 -0.1178 0.3782 4.67 0.3333-X -0.3333-Y 0.6667-Z 2 29 0.2156 -0.5727 0.2885 2.41 0.0000-Y -1.0000+X-Y 0.0000+Z 2 30 0.4511 -0.0940 0.0448 0.37 0.6667+Y 0.3333-X+Y 0.3333-Z 2 31 0.1178 -0.7607 0.3782 3.18 0.3333+Y -0.3333-X+Y 0.6667-Z 2 32 0.5727 -0.2118 0.2885 1.48 1.0000-X+Y 0.0000-X 0.0000+Z 2 33 0.0940 -0.4549 0.0448 1.29 -0.3333+X-Y -0.6667+X 0.3333-Z 2 34 0.7607 -0.1216 0.3782 1.50 0.3333+X-Y -0.3333+X 0.6667-Z 3 35 -0.1065 0.1062 -0.0639 2.70 0.0000-X 0.0000-Y 0.0000-Z 3 36 0.5602 -0.5605 0.2694 0.57 0.6667-X -0.6667-Y 0.3333-Z 3 37 0.1062 0.2127 0.0639 2.94 0.0000-Y 0.0000+X-Y 0.0000+Z 3 38 -0.1062 -0.2127 -0.0639 1.95 0.0000+Y 0.0000-X+Y 0.0000-Z 3 39 0.5605 0.1207 0.2694 2.17 0.6667+Y 0.3333-X+Y 0.3333-Z 3 40 -0.2127 -0.1065 0.0639 3.77 0.0000-X+Y 0.0000-X 0.0000+Z 3 41 0.2127 0.1065 -0.0639 1.12 0.0000+X-Y 0.0000+X 0.0000-Z 3 42 -0.1207 -0.5602 0.2694 3.94 -0.3333+X-Y -0.6667+X 0.3333-Z 4 43 0.5011 -0.4835 0.2202 0.64 0.6667-X -0.6667-Y 0.3333-Z 4 44 0.1832 0.3488 0.1131 3.29 0.0000-Y 0.0000+X-Y 0.0000+Z 4 45 0.4835 -0.0154 0.2202 1.83 0.6667+Y 0.3333-X+Y 0.3333-Z 4 46 -0.3488 -0.1656 0.1131 4.71 0.0000-X+Y 0.0000-X 0.0000+Z 4 47 0.0154 -0.5011 0.2202 3.00 -0.3333+X-Y -0.6667+X 0.3333-Z 5 48 0.0554 0.4440 0.0956 4.00 0.6667-X 0.3333-Y 0.3333-Z 5 49 0.0554 -0.5560 0.0956 1.66 0.6667-X -0.6667-Y 0.3333-Z 5 50 0.7220 -0.2227 0.4289 1.87 1.3333-X -0.3333-Y 0.6667-Z 5 51 0.1106 -0.2781 0.2378 3.20 0.0000-Y -1.0000+X-Y 0.0000+Z 5 52 -0.4440 -0.3886 0.0956 4.52 -0.3333+Y 0.3333-X+Y 0.3333-Z 5 53 0.2227 -0.0553 0.4289 4.73 0.3333+Y 0.6667-X+Y 0.6667-Z 5 54 0.2781 -0.6113 0.2378 1.59 1.0000-X+Y 0.0000-X 0.0000+Z 5 55 0.3886 -0.0554 0.0956 1.18 -0.3333+X-Y -0.6667+X 0.3333-Z 5 56 0.0553 -0.7220 0.4289 4.00 -0.6667+X-Y -1.3333+X 0.6667-Z 6 57 -0.3162 -0.3542 0.1181 4.15 -0.3333-X -0.6667-Y 0.3333-Z 6 58 0.3504 -0.0209 0.4514 4.36 0.3333-X -0.3333-Y 0.6667-Z 6 59 0.3124 -0.7047 0.2152 1.02 0.0000-Y -1.0000+X-Y 0.0000+Z 6 60 0.3124 0.2953 0.2152 3.36 0.0000-Y 0.0000+X-Y 0.0000+Z 6 61 0.3542 0.0380 0.1181 1.75 0.6667+Y 0.3333-X+Y 0.3333-Z 6 62 0.0209 -0.6286 0.4514 4.57 0.3333+Y -0.3333-X+Y 0.6667-Z 6 63 0.7047 0.0171 0.2152 0.77 1.0000-X+Y 0.0000-X 0.0000+Z 6 64 -0.0380 0.3162 0.1181 4.34 -0.3333+X-Y 0.3333+X 0.3333-Z 6 65 0.6286 -0.3504 0.4514 2.22 0.3333+X-Y -0.3333+X 0.6667-Z 7 66 0.6248 -0.0304 0.4513 2.98 0.6667+X 0.3333+Y 0.3333+Z 7 67 0.7085 -0.3029 0.2153 0.00 0.6667-X -0.6667-Y 0.3333-Z 7 68 -0.2915 -0.3029 0.2153 4.94 -0.3333-X -0.6667-Y 0.3333-Z 7 69 0.3637 0.3219 0.1180 2.37 0.0000-Y 0.0000+X-Y 0.0000+Z 7 70 0.0304 -0.3448 0.4513 5.19 -0.3333-Y -0.6667+X-Y 0.3333+Z 7 71 0.3029 0.0115 0.2153 2.74 0.6667+Y 0.3333-X+Y 0.3333-Z 7 72 -0.3219 0.0418 0.1180 5.10 0.0000-X+Y 0.0000-X 0.0000+Z 7 73 0.3448 -0.6248 0.4513 2.98 0.6667-X+Y -0.6667-X 0.3333+Z 7 74 -0.0115 -0.7085 0.2153 2.61 -0.3333+X-Y -0.6667+X 0.3333-Z 8 75 0.3895 0.4327 0.0963 2.32 0.6667-X 0.3333-Y 0.3333-Z 8 76 0.0561 -0.2340 0.4296 5.14 0.3333-X -0.3333-Y 0.6667-Z 8 77 0.0993 -0.6235 0.2371 2.44 0.0000-Y -1.0000+X-Y 0.0000+Z 8 78 -0.4327 -0.0432 0.0963 5.27 -0.3333+Y 0.3333-X+Y 0.3333-Z 8 79 0.5673 -0.0432 0.0963 0.33 0.6667+Y 0.3333-X+Y 0.3333-Z 8 80 0.2340 -0.7099 0.4296 3.15 0.3333+Y -0.3333-X+Y 0.6667-Z 8 81 0.6235 -0.2772 0.2371 0.66 1.0000-X+Y 0.0000-X 0.0000+Z 8 82 0.0432 -0.3895 0.0963 2.11 -0.3333+X-Y -0.6667+X 0.3333-Z 8 83 0.7099 -0.0561 0.4296 2.33 0.3333+X-Y -0.3333+X 0.6667-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0951_90 finished at 23:16:31 Total CPU time: 0.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++