TITL 06skc0029p21m in P2(1)/m CELL 0.71073 8.1472 6.4965 9.0107 90.000 97.401 90.000 ZERR 2.00 0.0007 0.0005 0.0005 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 16 24 4 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 x+1, y, z HTAB O4B O1A_$1 HTAB N21 O1A_$1 EQIV_$2 x+1, y, z-1 HTAB N23 O1B_$2 FMAP 2 PLAN 10 SIZE 0.01 0.06 0.12 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.032500 0.266200 FVAR 1.45708 MOLE 1 C1 1 0.077109 0.250000 0.646709 10.50000 0.01414 0.02103 = 0.01835 0.00000 0.00256 0.00000 C2 1 0.233122 0.250000 0.571031 10.50000 0.01533 0.03026 = 0.01593 0.00000 0.00324 0.00000 AFIX 23 H2A 2 0.231397 0.127091 0.505897 10.50000 -1.20000 H2B 2 0.231398 0.372909 0.505897 10.50000 -1.20000 AFIX 0 C3 1 0.393533 0.250000 0.676576 10.50000 0.01380 0.02620 = 0.01529 0.00000 0.00375 0.00000 AFIX 23 H3A 2 0.397164 0.373215 0.741567 10.50000 -1.20000 H3B 2 0.397164 0.126785 0.741567 10.50000 -1.20000 AFIX 0 C4 1 0.542972 0.250000 0.593372 10.50000 0.01521 0.02056 = 0.01629 0.00000 0.00273 0.00000 O1A 4 -0.058453 0.250000 0.556824 10.50000 0.01186 0.04186 = 0.01809 0.00000 0.00261 0.00000 O1B 4 0.085413 0.250000 0.785051 10.50000 0.01806 0.03617 = 0.01489 0.00000 0.00443 0.00000 O4A 4 0.536512 0.250000 0.458721 10.50000 0.01840 0.04527 = 0.01573 0.00000 0.00288 0.00000 O4B 4 0.683133 0.250000 0.686214 10.50000 0.01283 0.04018 = 0.01773 0.00000 0.00349 0.00000 AFIX 83 H4 2 0.763711 0.250000 0.636689 10.50000 0.04967 AFIX 0 MOLE 2 C22 1 1.002495 0.250000 0.145181 10.50000 0.02600 0.01847 = 0.01801 0.00000 0.00536 0.00000 C24 1 0.742131 0.250000 0.039006 10.50000 0.02214 0.03165 = 0.02136 0.00000 0.00537 0.00000 AFIX 43 H24 2 0.648122 0.250000 -0.035271 10.50000 -1.20000 AFIX 0 C25 1 0.741110 0.250000 0.187712 10.50000 0.02364 0.02636 = 0.02226 0.00000 0.00705 0.00000 AFIX 43 H25 2 0.646190 0.250000 0.238882 10.50000 -1.20000 AFIX 0 C26 1 1.185558 0.250000 0.163420 10.50000 0.02826 0.03265 = 0.02309 0.00000 0.00339 0.00000 AFIX 33 H26A 2 1.223837 0.250000 0.064676 10.50000 -1.50000 H26B 2 1.227057 0.126831 0.218833 10.50000 -1.50000 H26C 2 1.227057 0.373169 0.218834 10.50000 -1.50000 AFIX 0 N21 3 0.903596 0.250000 0.252027 10.50000 0.02991 0.02592 = 0.01451 0.00000 0.00479 0.00000 AFIX 43 H21 2 0.937124 0.250000 0.348852 10.50000 0.04787 AFIX 0 N23 3 0.905662 0.250000 0.014573 10.50000 0.02388 0.02727 = 0.01591 0.00000 0.00597 0.00000 AFIX 43 H23 2 0.940623 0.250000 -0.073850 10.50000 0.05302 HKLF 4 REM 06skc0029p21m in P2(1)/m REM R1 = 0.0480 for 918 Fo > 4sig(Fo) and 0.0687 for all 1184 data REM 88 parameters refined using 0 restraints END WGHT 0.0325 0.2661 REM Highest difference peak 0.284, deepest hole -0.238, 1-sigma level 0.052 Q1 1 0.1608 0.2500 0.6106 10.50000 0.05 0.28 Q2 1 1.4003 0.2500 0.2356 10.50000 0.05 0.28 Q3 1 0.0002 0.2500 0.8236 10.50000 0.05 0.27 Q4 1 0.4400 0.2500 0.3969 10.50000 0.05 0.23 Q5 1 0.4671 0.2500 0.6319 10.50000 0.05 0.22 Q6 1 1.2357 0.2500 -0.0987 10.50000 0.05 0.21 Q7 1 0.8771 0.2500 0.7376 10.50000 0.05 0.20 Q8 1 1.3122 0.2500 0.3595 10.50000 0.05 0.20 Q9 1 0.6737 0.2500 0.4394 10.50000 0.05 0.20 Q10 1 0.0970 0.2500 0.9223 10.50000 0.05 0.19