TITL 06skc0035p21c in P2(1)/c CELL 0.71073 10.9078 7.6984 8.6167 90.000 105.403 90.000 ZERR 2.00 0.0005 0.0002 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 24 48 4 12 MERG 2 OMIT -3.00 55.00 OMIT 1 1 0 SHEL 7 0.77 EQIV_$1 x, y, z+1 HTAB N21 O1A_$1 HTAB N21 O1B_$1 EQIV_$2 x, -y-1/2, z+1/2 HTAB N21 O1B_$2 FMAP 2 PLAN 10 SIZE 0.08 0.08 0.12 ACTA EQIV_$3 -x+1, -y, -z+1 MPLA C1 O1A O1B MPLA C1_$3 O1A_$3 O1B_$3 BOND $H L.S. 4 TEMP -153.00 WGHT 0.050100 0.411700 FVAR 0.90269 MOLE 1 C1 1 0.371827 -0.060513 0.299797 11.00000 0.01646 0.01528 = 0.01718 -0.00174 0.00427 0.00034 C2 1 0.463416 -0.082027 0.466427 11.00000 0.01913 0.02028 = 0.01635 0.00154 0.00164 -0.00127 AFIX 23 H2A 2 0.414648 -0.120924 0.541957 11.00000 -1.20000 H2B 2 0.525189 -0.174646 0.461321 11.00000 -1.20000 AFIX 0 O1A 4 0.402080 0.041298 0.201804 11.00000 0.02317 0.02437 = 0.01645 0.00259 0.00277 -0.00392 O1B 4 0.271355 -0.149847 0.266067 11.00000 0.01972 0.02506 = 0.02196 0.00298 0.00019 -0.00539 MOLE 2 C23 1 0.033236 -0.008129 0.732242 11.00000 0.01631 0.02472 = 0.02121 0.00123 0.00342 -0.00065 AFIX 23 H23A 2 0.033692 -0.121983 0.678980 11.00000 -1.20000 H23B 2 -0.055426 0.018131 0.733119 11.00000 -1.20000 AFIX 0 C22 1 0.115985 -0.018028 0.903826 11.00000 0.01707 0.02271 = 0.01814 -0.00033 0.00657 0.00050 AFIX 23 H22A 2 0.107690 0.090951 0.961188 11.00000 -1.20000 H22B 2 0.087115 -0.115233 0.960577 11.00000 -1.20000 AFIX 0 C26 1 0.294542 0.079888 0.800000 11.00000 0.01851 0.02373 = 0.02078 0.00152 0.00702 -0.00174 AFIX 23 H26A 2 0.380393 0.046934 0.792044 11.00000 -1.20000 H26B 2 0.299558 0.198015 0.846682 11.00000 -1.20000 AFIX 0 C25 1 0.202634 0.079353 0.634639 11.00000 0.02417 0.02469 = 0.01831 0.00376 0.00755 0.00304 AFIX 23 H25A 2 0.230960 0.164270 0.565109 11.00000 -1.20000 H25B 2 0.201684 -0.037162 0.585711 11.00000 -1.20000 AFIX 0 N21 3 0.251283 -0.044892 0.905715 11.00000 0.01710 0.02028 = 0.01400 -0.00026 0.00233 0.00152 AFIX 23 H21A 2 0.301325 -0.032862 1.009457 11.00000 0.02762 H21B 2 0.261457 -0.156271 0.872484 11.00000 0.03002 AFIX 0 O24 4 0.077832 0.122819 0.643483 11.00000 0.02203 0.02428 = 0.02140 0.00543 0.00465 0.00500 HKLF 4 REM 06skc0035p21c in P2(1)/c REM R1 = 0.0443 for 1232 Fo > 4sig(Fo) and 0.0639 for all 1592 data REM 93 parameters refined using 0 restraints END WGHT 0.0501 0.4117 REM Highest difference peak 0.302, deepest hole -0.257, 1-sigma level 0.056 Q1 1 0.4169 -0.0800 0.3771 11.00000 0.05 0.30 Q2 1 0.0232 0.1407 0.5387 11.00000 0.05 0.21 Q3 1 0.3189 -0.2020 0.8064 11.00000 0.05 0.20 Q4 1 0.2489 0.0851 0.7166 11.00000 0.05 0.18 Q5 1 0.0670 0.2462 0.5252 11.00000 0.05 0.18 Q6 1 0.1133 -0.2612 0.6232 11.00000 0.05 0.18 Q7 1 0.3053 0.1570 0.1650 11.00000 0.05 0.17 Q8 1 -0.1392 -0.1401 0.6936 11.00000 0.05 0.16 Q9 1 0.4144 -0.0403 0.2346 11.00000 0.05 0.16 Q10 1 0.1343 0.2101 0.7409 11.00000 0.05 0.16