TITL 04skc0010p-1 in P-1 CELL 0.71073 7.2670 7.3373 11.6052 106.343 101.093 93.796 ZERR 2.00 0.0045 0.0036 0.0051 0.045 0.043 0.058 LATT 1 SFAC C H N O UNIT 16 38 2 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W DFIX 0.84 0.02 O2W H21W O2W H22W DANG 1.35 0.02 H21W H22W HTAB O2 O1A HTAB O3 O2W HTAB O3 O4B EQIV_$1 x, y-1, z HTAB O2 O1W_$1 EQIV_$2 x-1, y, z HTAB O4A O1B_$2 EQIV_$3 -x+1, -y, -z+1 HTAB N21 O1A_$3 EQIV_$4 -x+1, -y+1, -z+1 HTAB N21 O1B_$4 HTAB O1W O1A_$4 EQIV_$5 -x, -y+1, -z+1 HTAB O1W O2_$5 EQIV_$6 -x+1, -y+1, -z+2 HTAB O2W O3_$6 EQIV_$7 -x, -y+1, -z+2 HTAB O2W O4B_$7 FMAP 2 PLAN 5 SIZE 0.01 0.08 0.09 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.037100 0.395600 EXTI 0.043739 FVAR 1.15809 MOLE 1 C1 1 0.466321 0.403171 0.617999 11.00000 0.01943 0.02230 = 0.01335 0.00671 0.00484 0.00258 C2 1 0.258568 0.418583 0.617548 11.00000 0.01719 0.01543 = 0.02131 0.00483 0.00493 0.00071 AFIX 13 H2 2 0.211328 0.493842 0.560757 11.00000 -1.20000 AFIX 0 C3 1 0.239637 0.527818 0.745960 11.00000 0.01684 0.02381 = 0.02071 0.00788 0.00394 0.00167 AFIX 13 H3 2 0.289877 0.665219 0.763017 11.00000 -1.20000 AFIX 0 C4 1 0.034688 0.517636 0.755588 11.00000 0.02098 0.01567 = 0.01766 -0.00105 0.00535 0.00135 O1A 4 0.516921 0.240819 0.584320 11.00000 0.02059 0.01896 = 0.02524 0.00724 0.00680 0.00526 O1B 4 0.575826 0.559921 0.652989 11.00000 0.01600 0.01937 = 0.02481 0.00625 0.00481 0.00167 O2 4 0.146142 0.238180 0.575980 11.00000 0.01739 0.02019 = 0.03139 0.00334 0.00414 0.00350 AFIX 147 H2O 2 0.216070 0.151826 0.577551 11.00000 -1.50000 AFIX 0 O3 4 0.348225 0.456106 0.834158 11.00000 0.01800 0.05534 = 0.02129 0.01676 0.00721 0.00797 AFIX 147 H3O 2 0.285823 0.446712 0.886549 11.00000 -1.50000 AFIX 0 O4A 4 -0.073923 0.557600 0.664305 11.00000 0.01777 0.02932 = 0.02670 0.01077 0.00730 0.00485 AFIX 147 H4 2 -0.186870 0.546359 0.670982 11.00000 -1.50000 AFIX 0 O4B 4 -0.017694 0.481084 0.840315 11.00000 0.01910 0.03470 = 0.02426 0.01012 0.00948 0.00334 MOLE 2 C22 1 0.181643 -0.007754 0.274496 11.00000 0.01955 0.02433 = 0.02898 0.00807 0.00611 0.00159 AFIX 23 H22A 2 0.131377 0.097638 0.328783 11.00000 -1.20000 H22B 2 0.148082 -0.128457 0.292283 11.00000 -1.20000 AFIX 0 C23 1 0.105936 -0.025612 0.141054 11.00000 0.02446 0.02794 = 0.02436 0.00944 -0.00173 -0.00135 AFIX 23 H23A 2 0.094734 0.101754 0.128854 11.00000 -1.20000 H23B 2 -0.019215 -0.104665 0.109545 11.00000 -1.20000 AFIX 0 C24 1 0.254231 -0.123353 0.078164 11.00000 0.03527 0.02609 = 0.02426 0.00308 0.00319 0.00275 AFIX 23 H24A 2 0.236959 -0.262945 0.066145 11.00000 -1.20000 H24B 2 0.248286 -0.101248 -0.002712 11.00000 -1.20000 AFIX 0 C25 1 0.439328 -0.029331 0.166801 11.00000 0.03046 0.03225 = 0.02947 0.00479 0.00878 0.00502 AFIX 23 H25A 2 0.532993 -0.121531 0.165241 11.00000 -1.20000 H25B 2 0.491745 0.081552 0.145220 11.00000 -1.20000 AFIX 0 N21 3 0.392149 0.034722 0.291799 11.00000 0.02366 0.01952 = 0.02161 0.00413 -0.00023 0.00323 AFIX 23 H21A 2 0.453427 -0.029777 0.342102 11.00000 -1.20000 H21B 2 0.430148 0.163836 0.327755 11.00000 -1.20000 AFIX 0 MOLE 3 O1W 4 0.224825 0.867520 0.562185 11.00000 0.01876 0.02515 = 0.02872 0.00439 0.00415 0.00139 H1W 2 0.110399 0.822835 0.528241 11.00000 0.07906 H2W 2 0.290776 0.816531 0.513819 11.00000 0.07819 MOLE 4 O2W 4 0.299713 0.357174 1.036855 11.00000 0.02557 0.03099 = 0.03324 0.00813 0.01222 0.00554 H21W 2 0.405748 0.411441 1.081034 11.00000 0.18975 H22W 2 0.216900 0.401724 1.074283 11.00000 0.05332 HKLF 4 REM 04skc0010p-1 in P-1 REM R1 = 0.0808 for 1472 Fo > 4sig(Fo) and 0.1574 for all 2635 data REM 174 parameters refined using 6 restraints END WGHT 0.0372 0.4040 REM Highest difference peak 0.305, deepest hole -0.286, 1-sigma level 0.074 Q1 1 0.1493 0.3619 1.1422 11.00000 0.05 0.30 Q2 1 -0.1551 0.5188 0.7724 11.00000 0.05 0.28 Q3 1 0.0142 -0.2074 0.0034 11.00000 0.05 0.28 Q4 1 0.3259 0.6320 0.9572 11.00000 0.05 0.27 Q5 1 0.6248 0.5137 0.7635 11.00000 0.05 0.26