TITL 2010src0792ra in C2/c CELL 0.71073 19.6228 4.0710 32.9795 90.000 101.698 90.000 ZERR 8.00 0.0026 0.0005 0.0044 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O BR UNIT 120 96 8 16 8 MERG 2 OMIT -3.00 55.00 OMIT 8 0 6 SHEL 7 0.77 DFIX 0.85 O1W H1W O1W H2WA O1W H2WB DANG 1.37 H1W H2WA H1W H2WB DFIX 1.88 O1W_$2 H2WA O1W_$3 H2WB EQIV $1 [ -x+1/2, -y-3/2, -z+1 ] EQIV $2 [ -x+1, -y-2, -z+1 ] EQIV $3 [ -x+1, -y-1, -z+1 ] HTAB N1 O1_$1 HTAB O1W O1 HTAB O1W O1W_$2 HTAB O1W O1W_$3 FMAP 2 PLAN 10 SIZE 0.02 0.04 0.10 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.000000 55.121597 FVAR 0.27080 MOLE 1 C1 1 0.277195 -0.505793 0.452239 11.00000 0.02924 0.02611 = 0.01842 -0.00584 0.00458 -0.00556 C2 1 0.278520 -0.324094 0.412937 11.00000 0.02444 0.02671 = 0.02055 -0.00511 0.00768 -0.00237 C3 1 0.209022 -0.194827 0.399078 11.00000 0.02277 0.02400 = 0.02148 -0.01316 0.00502 -0.00804 C4 1 0.175497 0.003638 0.365964 11.00000 0.03575 0.01752 = 0.02237 -0.00635 0.01146 -0.00296 AFIX 43 H4 2 0.200143 0.075408 0.345591 11.00000 -1.20000 AFIX 0 C5 1 0.106440 0.094344 0.363104 11.00000 0.03212 0.02452 = 0.02725 -0.00210 0.00830 0.00260 AFIX 43 H5 2 0.084301 0.228440 0.340700 11.00000 -1.20000 AFIX 0 C6 1 0.069058 -0.008126 0.392568 11.00000 0.02596 0.03182 = 0.02866 -0.00498 0.00579 -0.00153 AFIX 43 H6 2 0.021440 0.050587 0.389567 11.00000 -1.20000 AFIX 0 C7 1 0.101142 -0.195947 0.426344 11.00000 0.02879 0.03317 = 0.02311 -0.00199 0.00719 0.00316 AFIX 43 H7 2 0.076738 -0.259104 0.447208 11.00000 -1.20000 AFIX 0 C8 1 0.169892 -0.288046 0.428585 11.00000 0.02277 0.02152 = 0.01838 -0.00497 0.00057 -0.00278 C9 1 0.339469 -0.306717 0.399445 11.00000 0.03118 0.01790 = 0.02823 -0.00272 0.00982 0.00553 AFIX 43 H9 2 0.379609 -0.388412 0.417746 11.00000 -1.20000 AFIX 0 C10 1 0.350193 -0.174292 0.359312 11.00000 0.02747 0.02436 = 0.02240 -0.00048 0.00636 0.00942 C11 1 0.303762 -0.244447 0.322643 11.00000 0.02348 0.02403 = 0.03101 0.00217 0.01081 0.00338 AFIX 43 H11 2 0.262695 -0.365748 0.323437 11.00000 -1.20000 AFIX 0 C12 1 0.316591 -0.139424 0.284750 11.00000 0.02866 0.02314 = 0.02056 0.00064 0.00350 -0.00300 AFIX 43 H12 2 0.284814 -0.187402 0.259659 11.00000 -1.20000 AFIX 0 C13 1 0.377016 0.037258 0.284550 11.00000 0.03046 0.02570 = 0.02323 0.00190 0.01624 0.00091 C14 1 0.425218 0.106423 0.320546 11.00000 0.02881 0.02192 = 0.03404 -0.00152 0.01637 0.00038 AFIX 43 H14 2 0.466532 0.225325 0.319622 11.00000 -1.20000 AFIX 0 C15 1 0.411328 -0.003346 0.358058 11.00000 0.02258 0.03284 = 0.03050 -0.00206 0.00817 0.00708 AFIX 43 H15 2 0.443847 0.038694 0.383049 11.00000 -1.20000 AFIX 0 N1 3 0.211357 -0.474466 0.459695 11.00000 0.01853 0.03791 = 0.01898 -0.00399 0.00595 0.00076 AFIX 43 H1 2 0.197160 -0.559718 0.481065 11.00000 -1.20000 AFIX 0 O1 4 0.324879 -0.656307 0.474593 11.00000 0.02525 0.04319 = 0.02084 0.00215 0.00186 -0.00054 BR1 5 0.393937 0.188890 0.232791 11.00000 0.03660 0.03172 = 0.02747 0.00524 0.01353 0.00050 MOLE 2 O1W 4 0.467822 -0.746418 0.476896 11.00000 0.03140 0.22287 = 0.07069 0.04259 0.01721 0.01607 H1W 2 0.426182 -0.790327 0.478923 11.00000 -1.50000 PART 1 H2WA 2 0.493631 -0.886625 0.492029 10.50000 -1.50000 PART 2 H2WB 2 0.477236 -0.556826 0.487607 10.50000 -1.50000 HKLF 4 REM 2010src0792ra in C2/c REM R1 = 0.0785 for 2064 Fo > 4sig(Fo) and 0.1198 for all 2888 data REM 181 parameters refined using 7 restraints END WGHT 0.0000 55.1288 REM Highest difference peak 0.654, deepest hole -0.813, 1-sigma level 0.162 Q1 1 0.3974 0.4633 0.2306 11.00000 0.05 0.65 Q2 1 0.2783 0.1710 0.3400 11.00000 0.05 0.63 Q3 1 0.1307 0.1003 0.3220 11.00000 0.05 0.58 Q4 1 0.3977 0.1013 0.2627 11.00000 0.05 0.58 Q5 1 0.1821 -0.1252 0.4115 11.00000 0.05 0.57 Q6 1 0.2286 -0.1870 0.4639 11.00000 0.05 0.55 Q7 1 0.2064 -0.4745 0.3370 11.00000 0.05 0.55 Q8 1 0.3195 -0.6560 0.3536 11.00000 0.05 0.54 Q9 1 0.2085 -0.0323 0.3886 11.00000 0.05 0.54 Q10 1 0.1576 0.1968 0.2913 11.00000 0.05 0.53