TITL 06skc0046c2c in C2/c CELL 0.71073 16.6403 14.4382 7.6872 90.000 117.299 90.000 ZERR 4.00 0.0010 0.0005 0.0005 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 48 88 24 28 MERG 2 OMIT -3.00 55.00 OMIT -4 0 2 OMIT 1 3 4 OMIT -8 0 4 OMIT 6 0 4 OMIT 4 10 2 OMIT -8 0 6 SHEL 7 0.77 HTAB O1B O22 HTAB N21 O32 HTAB N23 O1A EQIV_$1 -x, y, -z+3/2 MPLA C1 O1A O1B MPLA C1_$1 O1A_$1 O1B_$1 HTAB N31 O22 FMAP 2 PLAN 10 SIZE 0.10 0.16 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.014900 32.209000 EXTI 0.017014 FVAR 0.54582 MOLE 1 C2 1 0.000000 0.257755 0.750000 10.50000 0.01775 0.01797 = 0.02999 0.00000 0.01143 0.00000 AFIX 23 H2A 2 0.018963 0.298286 0.866090 10.50000 -1.20000 H2B 2 -0.018963 0.298286 0.633910 10.50000 -1.20000 AFIX 0 C1 1 0.081044 0.201207 0.771994 11.00000 0.01901 0.02378 = 0.02811 0.00092 0.01020 0.00074 O1A 4 0.098851 0.124335 0.840343 11.00000 0.02749 0.02316 = 0.05086 0.00970 0.02416 0.00481 O1B 4 0.131387 0.249912 0.712507 11.00000 0.02556 0.02554 = 0.04672 0.00776 0.02301 0.00236 AFIX 147 H1 2 0.183930 0.227842 0.762072 11.00000 -1.50000 AFIX 0 MOLE 2 C22 1 0.300534 0.098269 0.798157 11.00000 0.02152 0.01782 = 0.03122 0.00023 0.01292 0.00001 C24 1 0.275054 -0.059074 0.800351 11.00000 0.02555 0.02065 = 0.02791 -0.00276 0.00968 -0.00425 AFIX 23 H24A 2 0.237094 -0.100094 0.689741 11.00000 -1.20000 H24B 2 0.280597 -0.086231 0.923627 11.00000 -1.20000 AFIX 0 C25 1 0.368989 -0.043517 0.810329 11.00000 0.02776 0.01984 = 0.03416 0.00077 0.01475 0.00412 AFIX 23 H25A 2 0.417005 -0.076192 0.923486 11.00000 -1.20000 H25B 2 0.370016 -0.064240 0.688601 11.00000 -1.20000 AFIX 0 N21 3 0.379117 0.057616 0.833680 11.00000 0.02203 0.01959 = 0.03546 -0.00273 0.01200 -0.00164 AFIX 43 H21 2 0.430121 0.087583 0.866683 11.00000 -1.20000 AFIX 0 N23 3 0.238076 0.033825 0.771029 11.00000 0.01854 0.02440 = 0.04440 0.00181 0.01367 0.00034 AFIX 43 H23 2 0.181251 0.046363 0.739146 11.00000 -1.20000 AFIX 0 O22 4 0.288465 0.184615 0.791191 11.00000 0.02447 0.01945 = 0.05131 -0.00111 0.01854 0.00199 MOLE 3 C32 1 0.500000 0.247977 0.750000 10.50000 0.01961 0.02007 = 0.02162 0.00000 0.00852 0.00000 C35 1 0.452446 0.399676 0.747305 11.00000 0.02966 0.01931 = 0.03520 0.00373 0.01422 0.00289 AFIX 23 H35A 2 0.451872 0.438988 0.852246 11.00000 -1.20000 H35B 2 0.404701 0.420968 0.618963 11.00000 -1.20000 AFIX 0 N31 3 0.441571 0.301112 0.780291 11.00000 0.02610 0.02358 = 0.03425 -0.00010 0.01796 0.00098 AFIX 43 H31 2 0.401674 0.279717 0.815518 11.00000 -1.20000 AFIX 0 O32 4 0.500000 0.161957 0.750000 10.50000 0.02436 0.02060 = 0.04008 0.00000 0.01751 0.00000 HKLF 4 REM 06skc0046c2c in C2/c REM R1 = 0.1115 for 1411 Fo > 4sig(Fo) and 0.1392 for all 1868 data REM 117 parameters refined using 0 restraints END WGHT 0.0148 32.2064 REM Highest difference peak 0.480, deepest hole -0.458, 1-sigma level 0.121 Q1 1 0.1340 0.2447 0.5508 11.00000 0.05 0.48 Q2 1 0.4224 0.2949 0.6004 11.00000 0.05 0.41 Q3 1 0.3074 -0.1480 0.7623 11.00000 0.05 0.40 Q4 1 0.4908 0.5467 0.8397 11.00000 0.05 0.39 Q5 1 0.1850 0.3021 0.8613 11.00000 0.05 0.38 Q6 1 0.5000 -0.0381 0.7500 10.50000 0.05 0.37 Q7 1 0.0000 0.1225 0.7500 10.50000 0.05 0.37 Q8 1 0.1513 0.1214 0.7006 11.00000 0.05 0.37 Q9 1 0.4851 0.1398 0.5698 11.00000 0.05 0.36 Q10 1 0.3694 -0.0359 0.9554 11.00000 0.05 0.35