TITL 2008lsh166 in P2(1)/n CELL 0.71073 4.7821 13.4170 13.9793 90.000 92.527 90.000 ZERR 4.00 0.0004 0.0016 0.0015 0.000 0.007 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 36 32 4 4 12 MERG 2 OMIT -3.00 55.00 OMIT 0 0 2 OMIT 0 2 0 FMAP 2 PLAN 5 ACTA DFIX 0.88 0.02 N1 H1N EQIV $1 x-1, y, z HTAB N1 O1_$1 HTAB N1 F3 HTAB SIZE 0.28 0.06 0.02 BOND $H L.S. 6 TEMP -153.00 WGHT 0.049600 0.605000 EXTI 0.033100 FVAR 0.83857 C1 1 0.561505 0.835795 0.041397 11.00000 0.01774 0.02699 = 0.02676 0.00084 0.00149 0.00246 C2 1 0.492897 0.738307 0.014082 11.00000 0.01979 0.02758 = 0.02952 0.00093 0.00139 -0.00091 C3 1 0.575747 0.701549 -0.073293 11.00000 0.03650 0.03149 = 0.03117 -0.00430 0.00337 -0.00117 AFIX 43 H3 2 0.528766 0.635327 -0.091911 11.00000 -1.20000 AFIX 0 C4 1 0.726564 0.761303 -0.133182 11.00000 0.04386 0.03741 = 0.02783 -0.00125 0.00971 0.00175 AFIX 43 H4 2 0.780123 0.736314 -0.193267 11.00000 -1.20000 AFIX 0 C5 1 0.799291 0.856932 -0.105933 11.00000 0.03603 0.03433 = 0.03241 0.00594 0.01016 0.00011 AFIX 43 H5 2 0.906243 0.897212 -0.146601 11.00000 -1.20000 AFIX 0 C6 1 0.716340 0.894320 -0.019176 11.00000 0.02397 0.02773 = 0.03548 0.00201 0.00424 -0.00038 AFIX 43 H6 2 0.765607 0.960447 -0.000920 11.00000 -1.20000 AFIX 0 C7 1 0.657852 0.920924 0.194089 11.00000 0.01813 0.02702 = 0.03251 0.00114 0.00153 0.00092 C8 1 0.531539 0.970455 0.277814 11.00000 0.02255 0.03709 = 0.03489 -0.00738 0.00128 -0.00106 AFIX 137 H8A 2 0.598834 0.937670 0.337100 11.00000 -1.50000 H8B 2 0.327147 0.965260 0.271495 11.00000 -1.50000 H8C 2 0.585904 1.040876 0.279687 11.00000 -1.50000 AFIX 0 C9 1 0.342907 0.671028 0.080051 11.00000 0.02761 0.02790 = 0.03406 -0.00145 0.00408 0.00068 N1 3 0.476451 0.876507 0.129896 11.00000 0.01555 0.02897 = 0.02871 -0.00361 0.00377 -0.00038 O1 4 0.912462 0.921250 0.184497 11.00000 0.01663 0.04342 = 0.04227 -0.00830 0.00272 0.00011 F1 5 0.495584 0.652665 0.161814 11.00000 0.03344 0.04893 = 0.03814 0.01541 0.00499 0.00677 F2 5 0.282275 0.581828 0.041484 11.00000 0.07056 0.03152 = 0.05230 -0.00880 0.02385 -0.01931 F3 5 0.100399 0.708971 0.108191 11.00000 0.02159 0.03845 = 0.04758 0.00436 0.00680 -0.00063 H1N 2 0.301431 0.879084 0.142204 11.00000 0.02961 HKLF 4 REM 2008lsh166 in P2(1)/n REM R1 = 0.0663 for 1485 Fo > 4sig(Fo) and 0.1021 for all 2048 data REM 133 parameters refined using 1 restraints END WGHT 0.0398 0.5994 REM Highest difference peak 0.256, deepest hole -0.316, 1-sigma level 0.068 Q1 1 0.7898 0.8621 -0.0449 11.00000 0.05 0.26 Q2 1 0.5903 0.8764 -0.0204 11.00000 0.05 0.25 Q3 1 0.8283 0.7497 -0.1404 11.00000 0.05 0.22 Q4 1 0.8577 0.8151 -0.1115 11.00000 0.05 0.21 Q5 1 0.9845 1.0157 0.2391 11.00000 0.05 0.21