+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0553 started at 16:20:59 on 09 Jul 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0553 in Pbca CELL 0.71073 16.8121 19.2293 22.9684 90.000 90.000 90.000 ZERR 8.00 0.0012 0.0024 0.0027 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O P CL FE RH UNIT 296 464 32 16 8 8 8 V = 7425.34 At vol = 20.2 F(000) = 3440.0 mu = 1.03 mm-1 Max single Patterson vector = 49.7 cell wt = 6583.87 rho = 1.472 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 3.00 0.00 8.15 1.25 Observed but should be systematically absent -3.00 -5.00 0.00 9.63 1.97 Observed but should be systematically absent 0.00 3.00 -1.00 7.27 1.50 Observed but should be systematically absent 0.00 3.00 1.00 7.93 1.70 Observed but should be systematically absent 45408 Reflections read, of which 2103 rejected Maximum h, k, l and 2-Theta = 21. 24. 29. 55.06 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 7 0 10 37.58 0.83 4.32 10 1 19 0.93 0.22 3.63 8493 Unique reflections, of which 7136 observed R(int) = 0.0367 R(sigma) = 0.0333 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) 17. 56. 157. 232. 300. 336. 259. 339. 437. 632. 893. 1242. 1637. N(measured) 17. 56. 157. 234. 305. 350. 273. 357. 469. 682. 964. 1444. 2239. N(theory) 29. 59. 161. 235. 305. 351. 274. 357. 469. 682. 964. 1447. 2249. 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 = 16665 / 42465 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 2202 1926 1657 1419 1260 1091 917 793 664 547 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.963 1.024 0.979 1.022 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0553 in Pbca 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 14 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 218 mtpr 40 mnqr 10 TREF np 256. nE 376 kapscal 0.900 ntan 2 wn -0.434 FMAP code 8 PLAN npeaks -69 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 218 Reflections and 4268. unique TPR for phase annealing 376 Phases refined using 18813. unique TPR 640 Reflections and 37630. unique TPR for R(alpha) 0.2 seconds CPU time 1159 Unique negative quartets found, 1159 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 12030 / 38810 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 10 10 12 3.229 0.41 0 0 12 2.023 0.00 0 10 12 2.522 0.80 6 10 0 2.359 0.00 10 10 0 2.349 0.54 0 0 20 2.747 1.00 10 12 10 3.319 0.44 16 0 0 2.442 0.00 6 0 12 2.183 0.00 6 10 12 2.653 0.52 0 4 2 2.304 0.01 4 0 12 1.974 0.50 10 12 2 2.651 0.42 4 16 2 2.524 0.42 4 16 10 2.517 0.42 10 6 10 2.107 0.44 6 12 10 2.276 0.52 10 6 2 1.999 0.48 6 6 2 1.950 0.68 14 10 0 2.134 0.00 6 12 2 2.179 0.43 14 0 12 2.230 0.00 2 10 12 2.249 0.55 0 10 0 1.647 0.00 0 6 10 1.576 0.07 0 10 8 1.849 1.00 4 12 2 1.941 0.46 4 4 10 1.822 0.76 0 4 20 1.815 0.97 10 0 8 1.617 0.99 0 10 4 1.667 0.00 0 12 2 1.637 0.78 6 0 18 1.888 1.00 6 4 10 1.715 0.45 0 10 18 1.834 0.32 0 16 2 1.596 0.19 6 6 20 1.957 0.45 14 4 2 2.228 0.43 0 12 14 1.980 0.38 10 4 2 1.763 0.51 4 10 8 1.661 0.45 10 0 4 1.659 0.91 4 2 10 1.714 0.45 4 12 10 1.689 0.46 4 6 20 1.747 0.45 14 4 10 2.048 0.55 Expected value of Sigma-1 = 0.982 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 0 12 2.023 180 sigma-1 = 0.000 6 10 0 2.359 180 sigma-1 = 0.000 0 0 20 2.747 0 sigma-1 = 1.000 3 3 3 2.690 random phase 16 0 0 2.442 180 sigma-1 = 0.000 7 7 6 2.899 random phase 6 0 12 2.183 180 sigma-1 = 0.004 0 4 2 2.304 180 sigma-1 = 0.006 1 5 4 2.118 random phase 2 5 14 2.348 random phase 3 1 7 2.449 random phase 8 1 5 2.241 random phase 2 2 5 2.427 random phase 2 11 8 2.208 random phase 5 10 2 1.965 random phase 14 10 0 2.134 180 sigma-1 = 0.000 14 0 12 2.230 180 sigma-1 = 0.001 8 13 9 2.598 random phase 10 6 3 2.401 random phase 5 2 16 2.031 random phase 3 2 1 2.139 random phase 5 12 7 2.304 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 103 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 10769 / 114163 0.0 seconds CPU time STRUCTURE SOLUTION for 04src0553 in Pbca Phase annealing cycle: 1 Beta = 0.03527 Ralpha 0.025 0.025 0.022 0.022 0.022 0.047 0.021 0.041 0.022 0.025 0.040 0.027 0.024 0.040 0.019 0.022 0.039 0.038 0.021 0.040 Nqual -0.809-0.758-0.807-0.717-0.657-0.115-0.660-0.271-0.835-0.795-0.148-0.883-0.751-0.209-0.636-0.659-0.096-0.175-0.750-0.154 Mabs 1.130 1.138 1.130 1.129 1.112 0.987 1.126 0.997 1.144 1.168 1.002 1.180 1.153 1.041 1.108 1.150 1.031 1.027 1.128 1.002 Phase annealing cycle: 2 Beta = 0.03919 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 3 Beta = 0.04354 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 4 Beta = 0.04838 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 5 Beta = 0.05375 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 6 Beta = 0.05972 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 7 Beta = 0.06636 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 8 Beta = 0.07373 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 9 Beta = 0.08193 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase annealing cycle: 10 Beta = 0.09103 Ralpha 0.033 0.033 0.033 0.033 0.033 0.042 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.033 0.033 0.042 0.042 0.033 0.042 Nqual -0.943-0.943-0.943-0.943-0.943-0.165-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.943-0.943-0.165-0.165-0.943-0.165 Mabs 1.219 1.219 1.219 1.219 1.219 1.083 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.219 1.219 1.083 1.083 1.219 1.083 Phase refinement cycle: 1 Ralpha 0.144 0.144 0.144 0.144 0.144 0.426 0.144 0.426 0.144 0.144 0.426 0.144 0.144 0.426 0.144 0.144 0.426 0.426 0.144 0.426 Nqual -0.949-0.949-0.949-0.949-0.949-0.254-0.949-0.254-0.949-0.949-0.254-0.949-0.949-0.254-0.949-0.949-0.254-0.254-0.949-0.254 Mabs 0.764 0.764 0.764 0.764 0.764 0.625 0.764 0.625 0.764 0.764 0.625 0.764 0.764 0.625 0.764 0.764 0.625 0.625 0.764 0.625 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 810089. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1953293. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1377857. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 597829. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 891993. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 265661. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1328305. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 350069. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1750345. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 363117. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1815585. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 689317. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1349433. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 455709. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 181393. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 906965. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 340521. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1702605. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 124417. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 622085. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1013273. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 872061. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 166001. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 830005. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 2052873. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1875757. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 990177. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 756581. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1685753. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 40157. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 200785. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 303605. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1219837. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 399017. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1298669. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 80681. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1035749. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1131949. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1757525. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1135797. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1642629. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 384225. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 70301. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1132181. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1542353. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1065297. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 93977. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 946769. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 665409. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 82133. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 322597. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1391373. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 286329. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1499633. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1874237. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1206709. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 982577. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 866769. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 139541. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 783749. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 2052569. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 296533. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1229893. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 140397. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 513653. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1927917. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1379909. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 701985. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1308801. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1182877. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 556725. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 603709. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1816769. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1681421. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1923045. 0.060 -0.979 0.964 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0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1070329. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1277785. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 420773. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 71521. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 2012945. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1677361. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 6713. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 366469. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 33025. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1218569. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1769501. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 634913. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1222961. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 2087029. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 363025. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1096165. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 463277. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 525173. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1864081. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 705745. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1875181. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 524465. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1326181. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1541629. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 546413. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 142253. 0.091 -0.459 0.934 0.991 0.091 --+-+ +---+ +++-+ -++-- ----+ +++++ --+-- +-++- --+-+ - 1863409. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1003925. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1824129. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1246969. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1843889. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 293445. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1327089. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1044669. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1077629. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 950901. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1661665. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1774901. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1719945. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 2023385. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + 1553413. 0.060 -0.979 0.964 1.310 0.060 --+-+ ++--+ -+-+- +--+- +---- +---+ -+++- -+--+ ---+- + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 217 0.080 - 0.100 36 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 2 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 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 1 256. Phase sets refined - best is code 69841. with CFOM = 0.0601 0.7 seconds CPU time Tangent expanded to 2202 out of 2202 E greater than 1.200 Highest memory used = 8973 / 24877 0.3 seconds CPU time FMAP and GRID set by program FMAP 8 2 23 GRID -1.250 24 -2 1.250 1 2 E-Fourier for 04src0553 in Pbca Maximum = 397.01, minimum = -61.77 highest memory used = 9153 / 44980 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height RH1 0.6510 0.1570 0.4522 1.0000 397.0 RH2 0.6556 0.0496 0.2889 1.0000 272.8 P3 0.5923 0.1985 0.3629 1.0000 113.3 P4 0.2937 0.1257 0.4451 1.0000 109.4 P5 0.7666 0.1089 0.4085 1.0000 108.5 Peak list optimization RE = 0.223 for 44 surviving atoms and 2202 E-values Highest memory used = 1968 / 19818 0.1 seconds CPU time E-Fourier for 04src0553 in Pbca Maximum = 396.33, minimum = -67.61 highest memory used = 9193 / 44980 0.1 seconds CPU time Peak list optimization RE = 0.213 for 49 surviving atoms and 2202 E-values Highest memory used = 2008 / 19818 0.1 seconds CPU time E-Fourier for 04src0553 in Pbca Maximum = 404.86, minimum = -47.10 highest memory used = 9193 / 44980 0.1 seconds CPU time Molecule 1 scale 0.674 inches = 1.711 cm per Angstrom 2 51 58 40 45 53 39 47 64 69 54 65 18 5 1 RH1 31 35 11 66 29 P5 44 52 61 50 60 19 24 38 8 41 67 10 22 P3 17 30 7 23 42 4 3 9 RH2 16 34 28 12 32 21 6 43 33 68 20 59 26 37 36 63 5615 46 13 58 45 Atom Peak x y z SOF Height Distances and Angles RH1 0. 0.6510 0.1570 0.4522 1.000 2.26 0 P3 2.413 0 P5 2.373 96.0 0 18 2.124 95.0 158.9 0 22 3.452 51.9 99.0 102.0 0 29 3.506 98.2 51.1 144.2 62.6 0 30 2.486 49.4 54.7 142.5 49.6 52.3 0 39 2.058 156.2 97.3 66.7 143.7 105.5 150.8 0 40 2.745 125.6 129.7 32.6 127.8 131.7 175.0 34.2 0 45 2.835 129.2 126.2 56.3 90.7 90.2 133.0 53.8 48.1 0 47 2.138 157.9 97.0 78.8 108.2 76.5 128.7 37.4 55.2 31.2 0 52 2.378 54.2 108.3 64.6 102.6 146.8 95.0 102.7 81.3 120.9 136.1 0 53 2.482 114.8 147.3 34.5 92.1 110.5 141.3 58.5 37.1 22.3 50.3 99.0 0 54 2.319 144.6 49.1 119.9 119.1 57.5 97.1 54.0 87.9 80.0 49.0 133.6 0 61 2.461 82.9 46.1 153.9 56.5 16.9 35.5 120.3 148.6 105.5 93.4 129.9 0 66 3.436 54.5 149.6 41.6 69.7 131.7 100.9 108.3 74.1 83.1 113.2 51.0 0 67 2.481 38.7 83.7 93.8 90.1 116.9 66.4 123.9 110.4 149.5 161.3 30.1 0 69 2.159 97.5 156.7 37.0 75.0 108.0 124.5 77.2 52.9 33.7 64.8 95.0 RH2 0. 0.6556 0.0496 0.2889 1.000 3.94 0 P3 3.496 0 P5 3.511 61.0 0 4 2.047 54.2 104.6 0 8 1.971 103.2 54.7 108.0 0 9 2.029 23.2 83.9 42.4 123.6 0 10 2.024 83.5 22.6 124.0 42.6 106.2 0 11 3.209 89.6 58.9 85.7 22.3 106.1 56.2 0 12 2.019 149.4 92.9 156.0 68.8 159.1 70.8 89.5 0 15 3.230 66.4 98.5 88.2 150.9 54.8 108.3 153.9 105.7 0 16 2.074 108.8 59.1 162.4 69.1 123.7 42.0 90.2 40.7 88.0 0 20 2.001 61.8 109.7 69.2 163.8 43.4 124.7 149.5 120.4 20.4 108.4 0 21 2.046 90.3 145.6 41.1 123.0 70.3 161.1 106.1 119.3 85.2 155.2 66.2 0 23 3.229 144.5 107.4 103.9 53.2 146.1 90.2 58.6 54.3 147.3 88.4 142.7 0 24 3.160 59.7 92.3 23.1 85.0 57.7 107.1 62.7 143.2 109.5 149.0 91.6 0 26 3.253 154.4 109.5 145.2 86.6 147.7 88.4 105.9 19.1 93.6 52.3 104.7 0 30 3.462 34.2 37.4 88.3 91.6 52.5 56.5 90.2 115.2 64.2 74.6 72.6 0 32 3.244 108.0 147.2 54.3 104.3 90.8 146.9 92.1 102.6 104.7 143.1 87.2 0 33 3.125 97.4 65.7 148.1 91.2 105.8 56.5 110.8 54.7 64.8 23.2 85.2 0 36 2.048 92.4 147.8 67.7 157.0 69.5 158.6 145.0 105.5 51.5 121.8 38.1 0 37 2.669 96.4 157.4 57.2 139.2 73.6 177.9 125.8 108.7 69.9 136.4 53.7 0 42 2.049 141.6 88.9 120.9 38.8 157.8 69.5 52.8 41.8 147.3 68.5 156.6 0 46 3.273 110.8 151.8 87.7 145.5 88.9 146.0 148.7 84.3 56.0 104.3 50.5 0 52 3.518 36.3 66.4 38.7 80.6 45.9 85.3 60.7 149.3 99.9 125.5 88.9 0 59 2.812 135.2 96.2 157.9 89.9 135.4 77.9 111.9 24.3 81.4 37.1 97.0 P3 0. 0.5923 0.1985 0.3629 1.000 1.73 0 RH1 2.413 0 RH2 3.496 91.0 0 3 1.831 108.2 110.9 0 4 2.834 102.5 35.9 135.0 0 6 2.358 127.0 87.9 28.4 106.7 0 9 1.816 115.6 26.1 108.1 27.2 80.2 0 17 1.868 116.3 121.7 107.6 86.5 108.9 100.5 0 20 3.102 124.5 34.7 89.9 45.3 61.9 18.3 106.4 0 22 2.732 84.0 135.4 33.2 168.0 61.6 140.8 99.8 122.7 0 24 3.326 85.2 55.1 161.8 26.8 133.4 53.9 75.8 72.1 165.0 0 30 2.048 67.2 72.0 58.4 107.8 62.2 90.5 164.7 81.0 65.2 119.5 0 34 2.880 144.5 102.4 97.5 73.5 86.7 77.1 29.9 78.4 107.0 76.4 148.2 0 38 2.890 103.9 148.3 91.1 112.7 104.2 126.4 26.7 128.5 74.8 97.8 139.6 0 43 2.885 132.5 113.3 26.1 121.4 27.6 99.1 85.8 82.2 49.6 142.3 81.9 0 52 2.184 62.1 72.4 170.1 52.9 159.1 79.0 77.0 97.3 138.4 26.9 115.9 0 66 2.828 81.5 133.1 115.5 100.8 132.8 124.7 35.4 137.3 90.1 78.0 141.2 0 67 1.622 72.9 37.4 147.3 29.6 125.0 48.8 100.3 65.7 154.4 24.5 95.0 P5 0. 0.7666 0.1089 0.4085 1.000 3.50 0 RH1 2.373 0 RH2 3.511 91.3 0 5 2.139 122.9 117.9 0 8 2.867 100.0 34.1 85.9 0 10 1.817 114.2 25.3 94.9 25.4 0 11 3.316 82.2 56.0 77.4 28.4 53.8 0 16 3.025 126.5 36.0 97.9 45.8 20.6 74.1 0 19 1.862 112.4 112.6 100.5 135.1 110.0 162.8 89.4 0 28 3.138 131.9 66.1 105.1 84.5 59.2 112.8 38.7 50.8 0 29 2.734 86.4 134.3 101.1 166.1 140.8 165.1 120.7 32.1 82.0 0 30 2.234 65.2 70.1 166.6 103.7 90.3 115.5 82.9 66.1 67.2 67.6 0 35 2.889 143.2 100.0 23.4 73.3 75.1 75.7 74.9 95.4 84.2 108.8 151.4 0 41 2.896 138.6 111.0 77.8 118.2 97.1 139.2 77.9 27.2 45.6 52.9 89.3 0 44 2.827 144.5 122.3 54.3 114.3 101.1 124.6 86.3 47.4 63.8 62.5 112.6 0 54 1.951 64.0 140.6 62.9 116.7 141.2 89.0 157.2 105.4 153.1 77.3 118.7 0 61 1.893 69.4 111.7 127.8 145.5 128.2 149.3 113.5 43.0 80.1 27.0 41.8 0 64 2.885 103.7 152.8 35.1 119.5 129.7 103.2 127.9 82.8 115.5 70.1 136.7 1 50. 1.0542 0.1577 0.4539 1.000 4.24 0 31 1.041 2 45. 0.6461 0.1582 0.6420 1.000 1.73 0 45 2.039 0 51 1.411 56.4 3 44. 0.6481 0.2751 0.3389 1.000 1.19 0 P3 1.831 0 6 1.147 102.3 0 22 1.564 106.9 150.8 0 30 1.901 66.6 94.2 98.8 0 43 1.478 121.0 60.4 101.8 154.0 4 43. 0.5403 0.0739 0.3091 1.000 3.05 0 RH2 2.047 0 P3 2.834 90.0 0 9 1.474 68.1 34.2 0 21 1.437 69.4 141.5 107.4 0 24 1.508 124.8 95.1 129.1 123.4 0 67 1.633 81.2 29.4 54.5 150.2 77.5 5 42. 0.8420 0.0360 0.4520 1.000 4.59 0 P5 2.139 0 35 1.257 114.1 0 64 1.674 97.6 130.0 6 41. 0.6551 0.2651 0.2899 1.000 1.47 0 P3 2.358 0 3 1.147 49.3 0 43 1.351 98.4 72.0 0 56 1.879 117.4 124.6 56.0 7 39. 0.8454 -0.0508 0.3064 1.000 5.98 0 50 1.833 0 68 2.019 141.4 8 39. 0.6981 -0.0096 0.3517 1.000 4.67 0 RH2 1.971 0 P5 2.867 91.1 0 10 1.453 70.6 32.5 0 11 1.575 129.2 91.9 124.3 0 42 1.337 73.8 144.5 112.6 122.7 9 39. 0.5901 0.1366 0.3032 1.000 2.59 0 RH2 2.029 0 P3 1.816 130.7 0 4 1.474 69.5 118.6 0 20 1.491 67.3 139.2 101.7 0 67 1.430 86.8 58.5 68.4 154.1 10 37. 0.7465 0.0528 0.3466 1.000 4.20 0 RH2 2.024 0 P5 1.817 132.1 0 8 1.453 66.8 122.1 0 16 1.470 70.8 133.7 103.6 11 37. 0.6568 -0.0343 0.4097 1.000 4.60 0 RH2 3.209 0 P5 3.316 65.1 0 8 1.575 28.4 59.8 12 36. 0.7452 -0.0111 0.2598 1.000 5.16 0 RH2 2.019 0 16 1.423 71.7 0 26 1.498 134.8 123.6 0 42 1.453 70.2 107.5 127.2 0 59 1.278 115.1 78.1 46.6 173.6 13 36. 0.6053 0.1981 0.1372 1.000 2.39 0 15 1.946 0 58 1.176 90.7 15 34. 0.6620 0.1891 0.2107 1.000 2.58 0 RH2 3.230 0 13 1.946 122.7 0 20 1.523 27.2 103.5 16 34. 0.7789 0.0483 0.2873 1.000 4.57 0 RH2 2.074 0 P5 3.025 84.9 0 10 1.470 67.2 25.8 0 12 1.423 67.6 133.7 108.1 0 33 1.467 123.0 101.4 126.4 124.8 0 59 1.705 95.7 179.2 155.1 47.2 77.8 17 32. 0.4851 0.2235 0.3665 1.000 0.91 0 P3 1.868 0 34 1.567 113.7 0 38 1.481 118.8 107.6 0 66 1.696 104.9 141.2 52.7 18 32. 0.5437 0.1613 0.5008 1.000 1.56 0 RH1 2.124 0 40 1.491 97.2 0 53 1.408 86.8 70.8 0 69 1.359 72.9 103.8 34.5 19 32. 0.8405 0.1767 0.3879 1.000 3.14 0 P5 1.862 0 29 1.521 107.4 0 41 1.505 118.3 112.2 0 61 1.378 69.7 55.5 167.7 20 31. 0.6180 0.1307 0.2418 1.000 2.95 0 RH2 2.001 0 P3 3.102 83.5 0 9 1.491 69.3 22.5 0 15 1.523 132.4 100.2 122.7 0 36 1.321 72.9 133.5 111.3 125.4 21 31. 0.5441 0.0370 0.2548 1.000 3.63 0 RH2 2.046 0 4 1.437 69.5 0 32 1.562 127.6 123.1 0 36 1.366 70.6 108.9 127.9 0 37 1.050 115.3 137.6 88.7 46.8 22 31. 0.6605 0.3222 0.3937 1.000 0.57 0 RH1 3.452 0 P3 2.732 44.0 0 3 1.564 77.0 39.9 23 31. 0.6589 -0.1183 0.2919 1.000 5.88 0 RH2 3.229 0 42 1.530 29.9 0 60 1.393 94.9 70.3 24 31. 0.4961 0.0474 0.3618 1.000 2.99 0 RH2 3.160 0 P3 3.326 65.2 0 4 1.508 32.1 58.1 0 52 1.697 87.4 35.6 92.0 0 67 1.969 49.8 20.0 54.1 39.5 26 30. 0.7707 -0.0372 0.2013 1.000 5.73 0 RH2 3.253 0 12 1.498 26.2 0 59 1.117 57.3 56.3 0 63 1.453 110.1 111.4 167.1 0 68 1.294 120.2 94.8 87.5 98.1 28 30. 0.8483 0.1358 0.2878 1.000 3.91 0 P5 3.138 0 33 1.025 109.6 29 29. 0.8400 0.2316 0.4356 1.000 2.38 0 RH1 3.506 0 P5 2.734 42.5 0 19 1.521 78.4 40.5 0 61 1.356 31.9 39.4 56.9 30 29. 0.7141 0.1993 0.3609 1.000 2.33 0 RH1 2.486 0 RH2 3.462 90.5 0 P3 2.048 63.4 73.8 0 P5 2.234 60.1 72.5 112.2 0 3 1.901 103.1 110.2 55.1 163.2 0 61 1.508 71.3 128.9 129.7 56.9 120.2 31 29. 1.0048 0.1272 0.4442 1.000 4.37 0 1 1.041 0 44 1.471 151.5 0 65 1.596 120.7 77.9 32 29. 0.4990 -0.0328 0.2436 1.000 4.24 0 RH2 3.244 0 21 1.562 30.0 0 37 1.861 55.4 34.3 33 28. 0.8264 0.1016 0.2576 1.000 4.27 0 RH2 3.125 0 16 1.467 33.8 0 28 1.025 112.3 109.2 0 59 2.000 62.0 56.4 162.7 34 28. 0.4447 0.2307 0.3053 1.000 0.79 0 P3 2.880 0 17 1.567 36.4 35 28. 0.8810 -0.0026 0.4183 1.000 5.31 0 P5 2.889 0 5 1.257 42.5 0 50 1.325 105.3 147.1 36 27. 0.5899 0.0739 0.2167 1.000 3.53 0 RH2 2.048 0 20 1.321 69.1 0 21 1.366 70.4 110.6 0 37 1.002 118.0 140.9 49.8 0 46 1.552 130.3 123.0 126.3 83.4 37 27. 0.5387 0.0483 0.2103 1.000 3.59 0 RH2 2.669 0 21 1.050 43.9 0 32 1.861 89.6 57.0 0 36 1.002 42.6 83.4 131.3 0 46 1.748 93.3 135.7 128.1 61.9 38 27. 0.4620 0.2849 0.4015 1.000 0.00 0 P3 2.890 0 17 1.481 34.5 0 66 1.422 73.2 71.4 39 27. 0.6560 0.1018 0.5288 1.000 2.72 0 RH1 2.058 0 40 1.556 97.9 0 47 1.348 74.5 106.2 0 54 2.000 69.7 165.4 63.9 40 26. 0.5689 0.1145 0.5492 1.000 2.09 0 RH1 2.745 0 18 1.491 50.2 0 39 1.556 48.0 98.0 0 51 1.465 117.1 110.9 101.4 0 53 1.680 62.9 52.3 87.9 62.9 41 26. 0.9235 0.1539 0.3725 1.000 3.85 0 P5 2.896 0 19 1.505 34.5 0 44 1.183 74.8 100.9 42 26. 0.6994 -0.0484 0.3034 1.000 5.24 0 RH2 2.049 0 8 1.337 67.5 0 12 1.453 68.0 107.8 0 23 1.530 128.2 128.8 123.4 0 60 1.687 151.8 91.8 139.2 51.0 43 25. 0.6136 0.3247 0.2968 1.000 0.56 0 P3 2.885 0 3 1.478 33.0 0 6 1.351 54.0 47.6 0 56 1.588 104.8 123.5 79.0 44 25. 0.9347 0.1108 0.4084 1.000 4.30 0 P5 2.827 0 31 1.471 143.4 0 41 1.183 81.4 111.6 0 65 1.930 91.9 53.9 133.8 45 25. 0.6402 0.2130 0.5661 1.000 1.27 0 RH1 2.835 0 2 2.039 126.2 0 47 1.496 47.7 88.8 0 51 1.722 103.9 43.0 97.1 0 53 1.085 60.2 110.8 99.4 67.8 0 69 1.584 49.1 139.6 96.6 96.6 28.8 2 58 1.588 159.6 69.6 129.3 96.5 130.9 129.8 46 25. 0.6042 0.0563 0.1516 1.000 3.97 0 RH2 3.273 0 36 1.552 28.5 0 37 1.748 54.5 34.7 47 25. 0.6958 0.1613 0.5392 1.000 2.21 0 RH1 2.138 0 39 1.348 68.1 0 45 1.496 101.1 109.1 0 53 1.987 73.9 82.4 32.6 0 54 1.856 70.6 75.4 168.7 143.1 50 23. 0.9067 -0.0136 0.3646 1.000 5.71 0 7 1.833 0 35 1.325 123.9 51 23. 0.5816 0.1541 0.6029 1.000 1.56 0 2 1.411 0 40 1.465 132.7 0 45 1.722 80.6 90.6 0 53 1.652 118.0 64.9 37.4 52 23. 0.5376 0.1089 0.4053 1.000 2.38 0 RH1 2.378 0 RH2 3.518 91.0 0 P3 2.184 63.7 71.3 0 24 1.697 150.1 63.8 117.4 0 67 1.265 79.5 23.9 47.4 81.9 53 22. 0.5864 0.2002 0.5423 1.000 1.21 0 RH1 2.482 0 18 1.408 58.7 0 40 1.680 80.0 56.9 0 45 1.085 97.5 152.3 108.7 0 47 1.987 55.8 104.3 78.2 48.0 0 51 1.652 122.9 105.1 52.2 74.8 82.7 0 69 0.821 57.8 69.5 123.9 111.7 101.9 173.5 54 22. 0.7644 0.1091 0.4934 1.000 3.26 0 RH1 2.319 0 P5 1.951 66.9 0 39 2.000 56.3 115.1 0 47 1.856 60.4 125.4 40.7 0 64 1.895 159.5 97.2 143.9 129.2 56 21. 0.5901 0.3044 0.2320 1.000 0.85 0 6 1.879 0 43 1.588 44.9 58 20. 0.6544 0.2361 0.1195 1.000 2.24 0 13 1.176 1 45 1.588 123.1 59 19. 0.7868 0.0152 0.2187 1.000 5.17 0 RH2 2.812 0 12 1.278 40.6 0 16 1.705 47.2 54.7 0 26 1.117 103.1 77.1 130.5 0 33 2.000 79.0 100.4 45.8 171.8 0 68 1.672 128.0 87.5 110.9 50.6 121.8 60 19. 0.7044 -0.1226 0.3424 1.000 6.02 0 23 1.393 0 42 1.687 58.7 61 18. 0.7728 0.2072 0.4101 1.000 2.40 0 RH1 2.461 0 P5 1.893 64.5 0 19 1.378 131.7 67.3 0 29 1.356 131.2 113.6 67.6 0 30 1.508 73.2 81.3 102.7 154.6 63 17. 0.7359 -0.1047 0.1886 1.000 6.37 0 26 1.453 64 17. 0.8734 0.0886 0.5053 1.000 4.00 0 P5 2.885 0 5 1.674 47.3 0 54 1.895 42.1 73.4 0 65 1.222 108.7 109.1 139.1 65 17. 0.9386 0.1121 0.4924 1.000 4.09 0 31 1.596 0 44 1.930 48.2 0 64 1.222 149.5 102.0 66 17. 0.4633 0.2256 0.4385 1.000 0.59 0 RH1 3.436 0 P3 2.828 44.0 0 17 1.696 83.2 39.7 0 38 1.422 112.1 78.0 55.9 67 17. 0.5846 0.1145 0.3625 1.000 2.66 0 RH1 2.481 0 RH2 2.417 121.9 0 P3 1.622 68.4 118.6 0 4 1.633 170.4 56.9 121.0 0 9 1.430 131.5 57.0 72.7 57.0 0 24 1.969 124.3 91.6 135.5 48.4 103.6 0 52 1.265 70.5 143.9 97.5 104.9 143.6 58.6 68 16. 0.8397 -0.0585 0.2188 1.000 6.27 0 7 2.019 0 26 1.294 109.2 0 59 1.672 87.9 41.9 69 16. 0.5837 0.2214 0.5113 1.000 1.04 0 RH1 2.159 0 18 1.359 70.1 0 45 1.584 97.3 110.5 0 53 0.821 103.4 76.1 39.5 Atom Code x y z Height Symmetry transformation 45 1 0.6402 0.2870 0.0661 1.73 0.0000+X 0.5000-Y -0.5000+Z 58 2 0.6544 0.2639 0.6195 0.62 0.0000+X 0.5000-Y 0.5000+Z Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom 49 55 48 P4 25 27 57 62 Atom Peak x y z SOF Height Distances and Angles P4 0. 0.2937 0.1257 0.4451 1.000 0.76 0 25 1.287 0 27 1.850 36.0 0 48 1.344 111.0 91.1 0 49 1.207 84.5 95.7 53.1 0 55 1.322 111.8 147.8 106.5 75.3 0 57 1.854 135.2 139.8 113.8 124.5 56.3 0 62 1.344 110.2 89.8 107.9 160.3 109.3 53.6 25 30. 0.3571 0.1352 0.4755 1.000 0.00 0 P4 1.287 0 27 1.108 100.9 0 49 1.678 45.7 110.1 27 30. 0.4037 0.1243 0.4426 1.000 0.60 0 P4 1.850 0 25 1.108 43.1 48 24. 0.2910 0.1699 0.3998 1.000 1.95 0 P4 1.344 0 49 1.148 57.3 49 24. 0.2877 0.1881 0.4473 1.000 0.97 0 P4 1.207 0 25 1.678 49.8 0 48 1.148 69.6 98.5 0 55 1.547 55.8 84.0 103.9 55 21. 0.2285 0.1369 0.4759 1.000 0.24 0 P4 1.322 0 49 1.547 49.0 0 57 1.569 79.3 122.0 57 20. 0.2085 0.0645 0.4480 1.000 0.60 0 P4 1.854 0 55 1.569 44.5 0 62 1.512 45.7 89.8 62 18. 0.2921 0.0606 0.4238 1.000 0.97 0 P4 1.344 0 57 1.512 80.7 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 14 35. 0.6498 0.0505 0.6160 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0553 finished at 16:21:01 Total CPU time: 2.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++