++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2002 - MACROMOLECULAR DIRECT METHODS - WinGX VERSION + + Copyright (C) George M. Sheldrick 2000-2 + + 2008src0880 started at 14:26:51 on 16 Sep 2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0880 in P2(1)/c CELL 0.71073 12.7644 11.9584 29.2566 90.000 98.801 90.000 ZERR 4.00 0.0002 0.0002 0.0005 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O F P CL AU UNIT 168 96 4 24 8 16 8 NTRY 20 FIND 46 20 SKIP 0.50 WEED 0.30 PLOP 57 86 MIND 1.00 2.20 HKLF 4 34226 reflections read, of which 1031 rejected 65 bad systematic absences 9948 unique data; R(int) = 0.035; R(sigma) = 0.046; Mean|E^2-1| = 0.934 Friedel opposites merged E > 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.5 N 3211 2701 2275 1920 1613 1368 1145 958 818 673 539 102 ============================================================================= SHEL dmax 999.99 dmin 0.00 MIND mdis 1.000 mdeq 2.200 FRES res 3.0 SEED nrand 0 FIND na 46 ncy 20 TANG ftan 0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.5 ESEL Emin 1.200 dlim 1.000 WEED fro 0.300 TEST CCmin 45.00 delCC 1.00 PLOP maxats 57 86 CCWT g 0.100 KEEP nh 0 PREJ maxb 3 dsp -0.010 mf 1 NTRY ntry 20 ============================================================================= 983 E > 1.200, average of 99.3 TPR for each phase, = 0.862 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Fourier grid = 64 x 64 x 31 -0.009 <= z <= 0.259 ----------------------------------------------------------------------------- Try 1:20 Peaks 99 82 58 35 33 24 19 19 18 18 14 14 14 14 13 13 13 13 12 12 R = 0.421, Min.fun. = 0.085, = 0.960, Ra = 0.104 Try 1, CC All/Weak 75.25 / 68.97, best 75.25 / 68.97, best final CC 0.00 Peaklist optimization cycle 1 CC = 79.18 % BG = 0.526 for 28 atoms Peaks: 99 82 53 29 25 21 18 12 12 11 10 9 9 9 8 8 -8 8 8 -7 7 -7 7 -7 7 -7 Fragments: 10 8 4 3 1 1 1 Peaklist optimization cycle 2 CC = 79.72 % BG = 0.516 for 38 atoms Peaks: 99 91 39 24 19 19 17 12 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 Fragments: 17 16 3 1 1 ----------------------------------------------------------------------------- Try 2:20 Peaks 99 92 74 66 50 45 38 37 30 29 25 22 21 21 20 20 20 18 18 17 R = 0.518, Min.fun. = 0.763, = 0.568, Ra = 0.444 Try 2, CC All/Weak 68.75 / 62.67, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 3:20 Peaks 99 86 65 53 52 52 49 47 26 24 20 19 19 18 18 17 16 15 15 15 R = 0.471, Min.fun. = 0.709, = 0.598, Ra = 0.431 Try 3, CC All/Weak 69.60 / 62.06, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 4:20 Peaks 99 89 62 58 54 53 47 37 29 25 25 24 20 19 19 18 18 18 17 17 R = 0.516, Min.fun. = 0.840, = 0.524, Ra = 0.478 Try 4, CC All/Weak 67.49 / 60.91, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 5:20 Peaks 99 93 89 84 58 45 36 36 32 31 29 28 28 26 26 25 25 25 25 24 R = 0.541, Min.fun. = 0.979, = 0.442, Ra = 0.540 Try 5, CC All/Weak 66.09 / 60.09, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 6:20 Peaks 99 92 84 76 54 45 43 33 33 29 28 28 28 26 24 23 23 22 22 21 R = 0.517, Min.fun. = 0.854, = 0.515, Ra = 0.496 Try 6, CC All/Weak 67.10 / 59.93, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 7:20 Peaks 99 88 63 56 51 50 48 41 28 27 24 23 22 22 20 19 18 18 18 17 R = 0.526, Min.fun. = 0.873, = 0.504, Ra = 0.497 Try 7, CC All/Weak 66.42 / 59.49, best 75.25 / 68.97, best final CC 79.72 ----------------------------------------------------------------------------- Try 8:20 Peaks 99 82 59 35 34 24 19 19 17 17 15 14 14 14 14 14 13 13 13 12 R = 0.447, Min.fun. = 0.086, = 0.960, Ra = 0.100 Try 8, CC All/Weak 74.87 / 68.69, best 75.25 / 68.97, best final CC 79.72 Peaklist optimization cycle 1 CC = 79.16 % BG = 0.524 for 28 atoms Peaks: 99 81 54 29 27 22 18 12 12 11 11 10 9 9 8 8 8 -8 7 7 -7 -7 -7 7 -7 -7 Fragments: 10 10 4 2 1 1 Peaklist optimization cycle 2 CC = 79.74 % BG = 0.514 for 39 atoms Peaks: 99 90 39 24 19 19 17 12 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 Fragments: 19 16 3 1 ----------------------------------------------------------------------------- Try 9:20 Peaks 99 91 59 58 51 49 49 33 30 23 23 22 22 20 19 18 18 18 18 16 R = 0.481, Min.fun. = 0.738, = 0.581, Ra = 0.442 Try 9, CC All/Weak 70.73 / 64.45, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 10:20 Peaks 99 91 84 63 56 50 44 40 23 22 22 19 19 19 18 18 18 17 17 17 R = 0.492, Min.fun. = 0.807, = 0.543, Ra = 0.486 Try 10, CC All/Weak 69.01 / 62.95, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 11:20 Peaks 99 93 82 78 48 48 43 39 37 35 31 28 26 24 24 24 24 24 23 22 R = 0.510, Min.fun. = 0.921, = 0.476, Ra = 0.504 Try 11, CC All/Weak 67.41 / 60.81, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 12:20 Peaks 99 94 76 70 48 47 37 37 30 27 26 25 25 23 23 21 21 20 19 19 R = 0.495, Min.fun. = 0.882, = 0.500, Ra = 0.513 Try 12, CC All/Weak 68.85 / 63.03, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 13:20 Peaks 99 96 67 62 52 48 46 36 31 29 28 27 25 25 24 23 23 23 22 20 R = 0.522, Min.fun. = 0.890, = 0.494, Ra = 0.502 Try 13, CC All/Weak 66.82 / 59.69, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 14:20 Peaks 99 95 69 65 50 49 40 39 37 28 28 25 25 25 23 22 21 19 19 19 R = 0.507, Min.fun. = 0.826, = 0.532, Ra = 0.472 Try 14, CC All/Weak 68.42 / 61.38, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 15:20 Peaks 99 79 66 66 59 58 45 31 30 29 29 27 27 26 25 24 24 24 21 20 R = 0.519, Min.fun. = 0.949, = 0.459, Ra = 0.523 Try 15, CC All/Weak 67.46 / 60.67, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 16:20 Peaks 99 94 67 60 50 50 42 38 36 28 27 27 23 22 21 21 21 18 18 17 R = 0.500, Min.fun. = 0.808, = 0.542, Ra = 0.461 Try 16, CC All/Weak 68.06 / 60.82, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 17:20 Peaks 99 89 61 54 50 49 48 35 27 24 23 19 19 19 19 18 18 18 18 17 R = 0.473, Min.fun. = 0.726, = 0.589, Ra = 0.438 Try 17, CC All/Weak 70.49 / 64.03, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 18:20 Peaks 99 96 91 72 72 49 38 38 36 36 34 32 29 28 28 28 25 23 23 23 R = 0.507, Min.fun. = 0.832, = 0.527, Ra = 0.472 Try 18, CC All/Weak 69.32 / 63.53, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 19:20 Peaks 99 92 79 78 51 48 40 33 31 30 27 27 27 23 23 22 22 22 22 21 R = 0.540, Min.fun. = 0.941, = 0.465, Ra = 0.515 Try 19, CC All/Weak 65.74 / 59.35, best 75.25 / 68.97, best final CC 79.74 ----------------------------------------------------------------------------- Try 20:20 Peaks 99 93 63 56 54 51 51 42 34 26 25 23 22 22 20 20 20 19 19 19 R = 0.513, Min.fun. = 0.923, = 0.476, Ra = 0.517 Try 20, CC All/Weak 67.49 / 61.41, best 75.25 / 68.97, best final CC 79.74 ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Data input and E-values 0.1 - Generate TPR 0.0 - PATS or GROP 0.0 - Full symmetry PSMF 3.0 - FIND 1.3 - PLOP 0.0 - BREF 9.2 - All FFTs 1.9 - All peak-searches 0.0 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 14:27:07 Total time: 15.71 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++