TITL 06skc0058p21c in P2(1)/c CELL 0.71073 7.5550 10.9180 8.1170 90.000 111.565 90.000 ZERR 2.00 0.0003 0.0004 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 16 44 4 12 MERG 2 OMIT -3.00 55.00 OMIT 1 2 1 OMIT -2 2 3 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB N22 O1A HTAB O1W O1A EQIV_$1 -x+1, -y, -z+1 HTAB N22 O1B_$1 EQIV_$2 x, -y-1/2, z-1/2 HTAB O1W O1B_$2 FMAP 2 PLAN 10 SIZE 0.18 0.20 0.40 ACTA MPLA C1 O1A O1B MPLA C1_$1 O1A_$1 O1B_$1 BOND $H L.S. 4 TEMP -153.00 WGHT 0.040400 0.220600 EXTI 0.053782 FVAR 1.86278 MOLE 1 C1 1 0.585292 -0.045002 0.538072 11.00000 0.01981 0.02010 = 0.01667 -0.00152 0.00866 -0.00156 O1A 4 0.697567 -0.050582 0.455578 11.00000 0.02414 0.02610 = 0.02411 0.00443 0.01416 0.00600 O1B 4 0.597034 -0.103943 0.672129 11.00000 0.03008 0.04099 = 0.02719 0.01762 0.01622 0.01455 MOLE 2 C21 1 0.876515 0.023387 0.183104 11.00000 0.01716 0.02680 = 0.02850 -0.00072 0.00904 0.00030 AFIX 137 H21A 2 0.852512 -0.064434 0.161059 11.00000 -1.50000 H21B 2 0.976324 0.035465 0.300006 11.00000 -1.50000 H21C 2 0.917755 0.058463 0.091968 11.00000 -1.50000 AFIX 0 C23 1 0.732072 0.219296 0.212313 11.00000 0.02604 0.02220 = 0.02126 -0.00441 0.00915 -0.00443 AFIX 137 H23A 2 0.765260 0.256530 0.117634 11.00000 -1.50000 H23B 2 0.836836 0.231336 0.326197 11.00000 -1.50000 H23C 2 0.616476 0.257893 0.216003 11.00000 -1.50000 AFIX 0 C24 1 0.535505 0.065501 0.007386 11.00000 0.02005 0.02126 = 0.01488 0.00082 0.00467 -0.00212 AFIX 23 H24A 2 0.576280 0.083763 -0.092799 11.00000 -1.20000 H24B 2 0.430654 0.122193 0.000213 11.00000 -1.20000 AFIX 0 N22 3 0.698007 0.085407 0.177430 11.00000 0.01726 0.02025 = 0.01505 -0.00097 0.00667 -0.00260 AFIX 13 H22 2 0.664613 0.052659 0.267748 11.00000 0.03340 AFIX 0 MOLE 3 O1W 4 0.881467 -0.266420 0.433675 11.00000 0.02539 0.02759 = 0.03335 -0.00984 0.00057 0.00499 H1W 2 0.802435 -0.300566 0.342533 11.00000 0.04643 H2W 2 0.826714 -0.202142 0.450791 11.00000 0.05047 HKLF 4 REM 06skc0058p21c in P2(1)/c REM R1 = 0.0323 for 573 Fo > 4sig(Fo) and 0.0373 for all 635 data REM 85 parameters refined using 3 restraints END WGHT 0.0404 0.2206 REM Highest difference peak 0.104, deepest hole -0.114, 1-sigma level 0.030 Q1 1 1.1224 -0.0738 0.4457 11.00000 0.05 0.10 Q2 1 0.5182 -0.2320 0.6410 11.00000 0.05 0.10 Q3 1 0.6562 -0.0261 0.6723 11.00000 0.05 0.10 Q4 1 0.3228 0.0357 -0.0816 11.00000 0.05 0.10 Q5 1 0.6471 0.0741 0.0893 11.00000 0.05 0.09 Q6 1 0.5000 0.0000 0.5000 10.50000 0.05 0.09 Q7 1 0.5947 0.1588 -0.0610 11.00000 0.05 0.09 Q8 1 0.7956 0.0603 0.1705 11.00000 0.05 0.09 Q9 1 0.7161 0.1511 0.2040 11.00000 0.05 0.08 Q10 1 0.4426 0.2188 -0.0520 11.00000 0.05 0.08