TITL 2008lsh051 in P-1 CELL 0.71073 5.5061 7.2607 11.4567 103.709 93.064 100.528 ZERR 2.00 0.0002 0.0003 0.0005 0.002 0.003 0.003 LATT 1 SFAC C H N O UNIT 20 22 2 4 MERG 0 OMIT -3.00 55.00 OMIT 3 -8 1 OMIT -2 1 -1 FMAP 2 PLAN 5 SIZE 0.64 0.46 0.04 EQIV $1 -x, -y+1, -z+1 HTAB N1 O2_$1 HTAB ACTA BOND $H L.S. 16 TEMP -153.00 WGHT 0.053700 0.433200 BASF 0.36660 FVAR 1.06077 C1 1 0.269786 0.541662 0.259942 11.00000 0.01420 0.01533 = 0.01287 0.00473 0.00321 0.00481 C2 1 0.270634 0.597922 0.385577 11.00000 0.01436 0.01532 = 0.01529 0.00577 0.00516 0.00398 AFIX 43 H2 2 0.128574 0.553020 0.422330 11.00000 -1.20000 AFIX 0 C3 1 0.478213 0.719378 0.457396 11.00000 0.01652 0.01340 = 0.01330 0.00448 0.00215 0.00624 C4 1 0.685582 0.786067 0.403451 11.00000 0.01388 0.01731 = 0.01495 0.00179 0.00344 0.00012 AFIX 43 H4 2 0.828721 0.867007 0.451727 11.00000 -1.20000 AFIX 0 C5 1 0.681932 0.733188 0.277740 11.00000 0.01720 0.02195 = 0.02003 0.00622 0.00812 0.00308 AFIX 43 H5 2 0.822030 0.781230 0.240789 11.00000 -1.20000 AFIX 0 C6 1 0.477155 0.611905 0.206463 11.00000 0.01838 0.01891 = 0.01139 0.00415 0.00537 0.00554 AFIX 43 H6 2 0.477547 0.576391 0.121164 11.00000 -1.20000 AFIX 0 C7 1 0.020351 0.314586 0.075464 11.00000 0.02191 0.02163 = 0.01397 0.00471 0.00258 0.00840 C8 1 -0.227906 0.180354 0.040019 11.00000 0.02439 0.02595 = 0.01713 0.00096 0.00074 0.00261 AFIX 137 H8A 2 -0.266625 0.150011 -0.047768 11.00000 -1.50000 H8B 2 -0.355654 0.242681 0.079833 11.00000 -1.50000 H8C 2 -0.223652 0.060663 0.064831 11.00000 -1.50000 AFIX 0 C9 1 0.468930 0.771114 0.591409 11.00000 0.01909 0.01552 = 0.01638 0.00579 0.00296 0.00640 C10 1 0.693628 0.892570 0.671783 11.00000 0.02311 0.01904 = 0.01656 0.00398 0.00049 0.00315 AFIX 137 H10A 2 0.717506 1.025385 0.662743 11.00000 -1.50000 H10B 2 0.840180 0.838812 0.649112 11.00000 -1.50000 H10C 2 0.669971 0.892849 0.755995 11.00000 -1.50000 AFIX 0 N1 3 0.055525 0.415042 0.194837 11.00000 0.01321 0.02142 = 0.01135 0.00279 0.00497 0.00097 AFIX 43 H1 2 -0.073355 0.397850 0.236126 11.00000 -1.20000 AFIX 0 O1 4 0.178396 0.327451 0.005658 11.00000 0.02820 0.03748 = 0.01503 0.00065 0.00921 0.00029 O2 4 0.276674 0.716198 0.634500 11.00000 0.02310 0.02830 = 0.01611 0.00378 0.00504 0.00268 HKLF 5 REM 2008lsh051 in P-1 REM R1 = 0.0547 for 4879 Fo > 4sig(Fo) and 0.0867 for all 6434 data REM 121 parameters refined using 0 restraints END WGHT 0.0622 0.4173 REM Highest difference peak 0.278, deepest hole -0.265, 1-sigma level 0.068 Q1 1 0.0813 0.5758 0.5972 11.00000 0.05 0.28 Q2 1 0.3614 0.7074 0.4136 11.00000 0.05 0.28 Q3 1 -0.2201 0.0748 -0.0507 11.00000 0.05 0.23 Q4 1 -0.0099 0.2896 0.1923 11.00000 0.05 0.23 Q5 1 0.3069 0.5484 0.3340 11.00000 0.05 0.23