TITL 2008lsh087 in P2(1)/c CELL 0.71073 14.0052 9.3488 7.8095 90.000 90.711 90.000 ZERR 4.00 0.0004 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 44 60 4 4 MERG 2 OMIT -3.00 55.00 OMIT 2 0 2 OMIT 0 1 1 OMIT 2 0 0 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 ACTA EQIV $1 -x+1, y+1/2, -z+1/2 HTAB N1 O1_$1 HTAB SIZE 1.0 0.9 0.06 BOND $H L.S. 6 TEMP -153.00 WGHT 0.043600 0.301500 EXTI 0.025722 FVAR 1.14073 C1 1 0.642187 0.950578 0.111366 11.00000 0.02235 0.01614 = 0.02323 0.00126 -0.00173 0.00214 C2 1 0.659272 0.839137 -0.002936 11.00000 0.02577 0.01616 = 0.02506 -0.00084 -0.00284 -0.00110 AFIX 43 H2 2 0.613572 0.764910 -0.017607 11.00000 -1.20000 AFIX 0 C3 1 0.743423 0.837144 -0.095260 11.00000 0.02702 0.01886 = 0.02496 -0.00397 -0.00132 0.00090 AFIX 43 H3 2 0.754354 0.760444 -0.172369 11.00000 -1.20000 AFIX 0 C4 1 0.812266 0.943847 -0.078506 11.00000 0.02140 0.02156 = 0.03082 -0.00106 -0.00163 0.00219 C5 1 0.795215 1.051839 0.040175 11.00000 0.02485 0.02273 = 0.04542 -0.00905 -0.00059 -0.00481 AFIX 43 H5 2 0.841662 1.124711 0.057042 11.00000 -1.20000 AFIX 0 C6 1 0.711970 1.055257 0.134151 11.00000 0.02724 0.02008 = 0.03733 -0.01000 0.00113 -0.00102 AFIX 43 H6 2 0.702399 1.129724 0.214911 11.00000 -1.20000 AFIX 0 C7 1 0.485757 0.870396 0.226529 11.00000 0.02493 0.01641 = 0.02096 0.00438 -0.00312 0.00105 C8 1 0.402689 0.921170 0.329727 11.00000 0.02805 0.02079 = 0.02875 0.00356 0.00324 0.00047 AFIX 137 H8A 2 0.344072 0.914777 0.260306 11.00000 -1.50000 H8B 2 0.413258 1.020724 0.364388 11.00000 -1.50000 H8C 2 0.396486 0.861171 0.431885 11.00000 -1.50000 AFIX 0 C9 1 0.898553 0.950253 -0.194551 11.00000 0.02274 0.02681 = 0.04102 -0.00510 0.00313 -0.00248 AFIX 13 H9 2 0.944872 1.020155 -0.143567 11.00000 -1.20000 AFIX 0 C10 1 0.949876 0.806984 -0.211919 11.00000 0.03048 0.03770 = 0.03936 -0.00115 0.00541 0.00855 AFIX 137 H10A 2 0.968053 0.771528 -0.098010 11.00000 -1.50000 H10B 2 1.007284 0.819620 -0.280792 11.00000 -1.50000 H10C 2 0.907233 0.737852 -0.268102 11.00000 -1.50000 AFIX 0 C11 1 0.867817 1.007023 -0.370524 11.00000 0.03465 0.03865 = 0.04977 0.01292 0.01302 0.00234 AFIX 137 H11A 2 0.821443 0.941173 -0.422721 11.00000 -1.50000 H11B 2 0.923794 1.014715 -0.444022 11.00000 -1.50000 H11C 2 0.838527 1.101542 -0.357545 11.00000 -1.50000 AFIX 0 N1 3 0.556534 0.966839 0.203900 11.00000 0.02495 0.01385 = 0.02678 -0.00232 0.00102 0.00083 O1 4 0.488374 0.747607 0.167977 11.00000 0.03278 0.01568 = 0.03315 -0.00075 0.00304 -0.00310 H1N 2 0.547456 1.050720 0.247771 11.00000 0.03135 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008lsh087 in P2(1)/c REM R1 = 0.0391 for 1980 Fo > 4sig(Fo) and 0.0476 for all 2335 data REM 126 parameters refined using 1 restraints END WGHT 0.0433 0.3038 REM Highest difference peak 0.248, deepest hole -0.178, 1-sigma level 0.035 Q1 1 0.6562 0.8832 0.0812 11.00000 0.05 0.25 Q2 1 0.8564 0.9381 -0.1402 11.00000 0.05 0.22 Q3 1 0.7127 0.8229 -0.0101 11.00000 0.05 0.21 Q4 1 0.7913 0.8742 -0.0591 11.00000 0.05 0.18 Q5 1 0.6117 0.9416 0.1663 11.00000 0.05 0.18