TITL 2008lsh117 in P2(1)2(1)2(1) CELL 0.71073 3.8114 11.3360 18.3264 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0014 0.0017 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 36 32 8 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 3 OMIT 0 2 1 OMIT 0 1 3 OMIT 0 4 2 TWIN DFIX 0.88 0.02 N1 H1N EQIV $1 x-1/2, -y+1/2, -z+1 HTAB N1 N2_$1 FMAP 2 PLAN 5 SIZE 0.08 0.10 0.16 ACTA HTAB 2.00000 BOND $H L.S. 16 TEMP -153.00 WGHT 0.054800 0.255200 BASF 4.88502 FVAR 1.37912 C1 1 -0.146160 0.433543 0.360865 11.00000 0.02278 0.02400 = 0.02220 -0.00081 0.00316 -0.00095 C2 1 -0.082235 0.315365 0.341896 11.00000 0.02244 0.02501 = 0.02383 0.00079 0.00103 -0.00072 C3 1 -0.158726 0.273677 0.271921 11.00000 0.02867 0.02545 = 0.02717 -0.00222 0.00002 0.00207 AFIX 43 H3 2 -0.114883 0.193530 0.259828 11.00000 -1.20000 AFIX 0 C4 1 -0.297796 0.348982 0.220509 11.00000 0.03089 0.03350 = 0.02261 -0.00097 -0.00219 -0.00031 AFIX 43 H4 2 -0.349348 0.321209 0.172791 11.00000 -1.20000 AFIX 0 C5 1 -0.362302 0.466250 0.239040 11.00000 0.02974 0.03101 = 0.02409 0.00524 -0.00041 0.00510 AFIX 43 H5 2 -0.457304 0.518231 0.203502 11.00000 -1.20000 AFIX 0 C6 1 -0.290139 0.508258 0.308444 11.00000 0.02860 0.02199 = 0.02645 0.00013 0.00176 0.00226 AFIX 43 H6 2 -0.338937 0.588170 0.320309 11.00000 -1.20000 AFIX 0 C7 1 0.065812 0.580523 0.450112 11.00000 0.02542 0.02410 = 0.02890 -0.00386 0.00300 0.00119 C8 1 0.131931 0.597873 0.530570 11.00000 0.03485 0.03372 = 0.03081 -0.00718 0.00101 -0.00270 AFIX 137 H8A 2 0.372227 0.626240 0.537928 11.00000 -1.50000 H8B 2 0.100670 0.522664 0.556125 11.00000 -1.50000 H8C 2 -0.034159 0.655984 0.549918 11.00000 -1.50000 AFIX 0 C9 1 0.073351 0.236516 0.394403 11.00000 0.02704 0.02113 = 0.02811 -0.00186 0.00271 -0.00105 N1 3 -0.069892 0.472168 0.432241 11.00000 0.03446 0.02313 = 0.02025 0.00023 -0.00039 -0.00245 N2 3 0.200398 0.173098 0.435703 11.00000 0.04227 0.02840 = 0.03189 0.00373 -0.00313 0.00332 O1 4 0.128846 0.656541 0.404850 11.00000 0.04332 0.02292 = 0.03299 0.00013 0.00586 -0.00489 H1N 2 -0.088307 0.416208 0.465395 11.00000 0.04136 HKLF 4 REM 2008lsh117 in P2(1)2(1)2(1) REM R1 = 0.0557 for 1546 Fo > 4sig(Fo) and 0.0673 for all 1792 data REM 115 parameters refined using 1 restraints END WGHT 0.0551 0.2503 REM Highest difference peak 0.213, deepest hole -0.232, 1-sigma level 0.056 Q1 1 -0.1100 0.5574 0.5571 11.00000 0.05 0.21 Q2 1 0.1555 0.2700 0.2447 11.00000 0.05 0.19 Q3 1 0.3091 0.5401 0.5466 11.00000 0.05 0.17 Q4 1 0.4478 0.1510 0.4558 11.00000 0.05 0.17 Q5 1 -0.5316 0.5451 0.4025 11.00000 0.05 0.16