TITL 2008lsh013 in Pbca CELL 0.71073 9.1172 7.4950 24.6628 90.000 90.000 90.000 ZERR 8.00 0.0002 0.0002 0.0005 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 72 88 8 16 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 OMIT 2 1 1 OMIT 2 1 0 OMIT 2 2 0 OMIT 0 2 1 OMIT 0 2 2 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.10 0.26 0.60 ACTA EQIV $1 x+1/2, -y+1/2, -z+1 HTAB N1 O1_$1 HTAB BOND $H L.S. 6 TEMP -153.00 WGHT 0.046700 0.546300 FVAR 0.33680 C1 1 0.936990 0.148018 0.582123 11.00000 0.01686 0.01813 = 0.02124 0.00039 0.00062 0.00275 C2 1 0.823965 0.031090 0.596217 11.00000 0.02057 0.01901 = 0.02361 -0.00118 -0.00210 0.00007 AFIX 43 H2 2 0.762110 -0.017438 0.568951 11.00000 -1.20000 AFIX 0 C3 1 0.802402 -0.013889 0.650188 11.00000 0.02035 0.01941 = 0.02705 0.00210 0.00090 -0.00169 AFIX 43 H3 2 0.725530 -0.093587 0.659652 11.00000 -1.20000 AFIX 0 C4 1 0.891883 0.056173 0.690686 11.00000 0.02527 0.01956 = 0.02162 0.00318 -0.00005 0.00404 C5 1 1.008740 0.165739 0.676676 11.00000 0.02232 0.02397 = 0.02468 -0.00074 -0.00597 0.00119 AFIX 43 H5 2 1.073385 0.209489 0.703803 11.00000 -1.20000 AFIX 0 C6 1 1.030216 0.210799 0.622542 11.00000 0.01671 0.02121 = 0.02643 0.00046 -0.00108 -0.00128 AFIX 43 H6 2 1.110069 0.285887 0.612969 11.00000 -1.20000 AFIX 0 C7 1 0.870168 0.204471 0.486008 11.00000 0.01794 0.01774 = 0.02349 -0.00245 0.00014 0.00357 C8 1 0.924543 0.291378 0.434802 11.00000 0.02370 0.02661 = 0.02262 0.00108 0.00040 0.00226 AFIX 137 H8A 2 0.917380 0.206544 0.404681 11.00000 -1.50000 H8B 2 1.027051 0.327483 0.439553 11.00000 -1.50000 H8C 2 0.864607 0.396699 0.426829 11.00000 -1.50000 AFIX 0 C9 1 0.919843 0.116185 0.785148 11.00000 0.04804 0.03499 = 0.02240 -0.00069 -0.00383 -0.00261 AFIX 137 H9A 2 1.025935 0.095411 0.786116 11.00000 -1.50000 H9B 2 0.876800 0.082893 0.820125 11.00000 -1.50000 H9C 2 0.900760 0.242701 0.778012 11.00000 -1.50000 AFIX 0 N1 3 0.964189 0.206407 0.528330 11.00000 0.01497 0.02334 = 0.02162 0.00036 0.00083 -0.00165 O1 4 0.746313 0.137992 0.488436 11.00000 0.01768 0.02867 = 0.02816 0.00244 -0.00378 -0.00149 O2 4 0.855641 0.010383 0.743076 11.00000 0.03707 0.02942 = 0.02112 0.00376 -0.00030 -0.00358 H1N 2 1.048246 0.255658 0.522336 11.00000 0.02645 HKLF 4 REM 2008lsh013 in Pbca REM R1 = 0.0384 for 1630 Fo > 4sig(Fo) and 0.0459 for all 1921 data REM 115 parameters refined using 1 restraints END WGHT 0.0465 0.5502 REM Highest difference peak 0.219, deepest hole -0.209, 1-sigma level 0.041 Q1 1 0.9154 0.2273 0.4586 11.00000 0.05 0.22 Q2 1 1.0032 0.1493 0.5996 11.00000 0.05 0.17 Q3 1 0.8369 0.0524 0.6684 11.00000 0.05 0.17 Q4 1 0.9822 0.2225 0.6516 11.00000 0.05 0.17 Q5 1 0.8726 0.1056 0.5926 11.00000 0.05 0.16