TITL 06skc0037p-1 in P-1 CELL 0.71073 5.8219 7.4643 9.8058 79.046 77.621 81.676 ZERR 1.00 0.0003 0.0006 0.0007 0.003 0.004 0.004 LATT 1 SFAC C H N O UNIT 14 28 2 6 MERG 2 OMIT -3.00 55.00 OMIT 2 -3 1 OMIT -1 4 1 OMIT 1 -4 2 OMIT 1 3 3 OMIT 2 -3 3 SHEL 7 0.77 HTAB N21 O1B EQIV_$1 x-1, y, z HTAB N21 O1A_$1 HTAB N21 O1B_$1 EQIV_$2 -x+1, -y-1, -z+1 MPLA C1 O1A O1B MPLA C1_$2 O1A_$2 O1B_$2 FMAP 2 PLAN 10 SIZE 0.04 0.06 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.119800 3.872100 EXTI 0.125395 FVAR 1.63629 MOLE 1 C1 1 0.696313 -0.123135 0.329050 11.00000 0.02251 0.01442 = 0.02126 -0.00294 -0.00345 -0.00467 C2 1 0.512763 -0.239110 0.426319 11.00000 0.01559 0.02012 = 0.02843 0.00174 -0.00427 -0.00435 AFIX 23 H2A 2 0.471927 -0.196948 0.519233 11.00000 -1.20000 H2B 2 0.367428 -0.217853 0.385817 11.00000 -1.20000 AFIX 0 C3 1 0.591023 -0.443527 0.449692 11.00000 0.01569 0.01738 = 0.02191 -0.00275 -0.00287 -0.00120 AFIX 23 H3A 2 0.738902 -0.464845 0.487632 11.00000 -1.20000 H3B 2 0.626821 -0.486831 0.357269 11.00000 -1.20000 AFIX 0 O1A 4 0.909178 -0.170434 0.339643 11.00000 0.01775 0.02369 = 0.03839 0.00796 -0.00770 -0.00604 O1B 4 0.628890 0.013979 0.245094 11.00000 0.02292 0.02040 = 0.02554 0.00265 -0.00217 -0.00353 MOLE 2 C23 1 0.294073 0.329958 0.001068 11.00000 0.02970 0.02418 = 0.02358 -0.00046 -0.00129 -0.00752 AFIX 23 H23A 2 0.463323 0.296183 0.005857 11.00000 -1.20000 H23B 2 0.282585 0.372209 -0.099483 11.00000 -1.20000 AFIX 0 C22 1 0.161251 0.163260 0.058591 11.00000 0.02788 0.01970 = 0.02078 -0.00500 -0.00724 -0.00420 AFIX 23 H22A 2 -0.005808 0.194129 0.047823 11.00000 -1.20000 H22B 2 0.232213 0.063009 0.004434 11.00000 -1.20000 AFIX 0 C26 1 0.081643 0.255445 0.291158 11.00000 0.02659 0.02773 = 0.01883 -0.00571 -0.00427 -0.00394 AFIX 23 H26A 2 0.100517 0.216497 0.390800 11.00000 -1.20000 H26B 2 -0.088822 0.289927 0.290279 11.00000 -1.20000 AFIX 0 C25 1 0.217520 0.419310 0.224537 11.00000 0.03217 0.02328 = 0.02529 -0.00279 -0.01004 -0.00229 AFIX 23 H25A 2 0.153002 0.522908 0.276307 11.00000 -1.20000 H25B 2 0.385739 0.387098 0.232412 11.00000 -1.20000 AFIX 0 N21 3 0.172140 0.101507 0.210739 11.00000 0.01568 0.01905 = 0.02186 -0.00130 -0.00265 -0.00386 AFIX 23 H21A 2 0.082521 0.005292 0.247029 11.00000 -1.20000 H21B 2 0.325953 0.061167 0.219816 11.00000 -1.20000 AFIX 0 O24 4 0.201249 0.474252 0.079027 11.00000 0.03843 0.01929 = 0.03087 0.00249 -0.01464 -0.00575 HKLF 4 REM 06skc0037p-1 in P-1 REM R1 = 0.1403 for 1325 Fo > 4sig(Fo) and 0.1755 for all 1859 data REM 101 parameters refined using 0 restraints END WGHT 0.1198 3.8690 REM Highest difference peak 0.682, deepest hole -0.439, 1-sigma level 0.126 Q1 1 0.4483 -0.2597 0.6572 11.00000 0.05 0.68 Q2 1 0.7283 -0.3296 0.2973 11.00000 0.05 0.60 Q3 1 0.4751 0.3399 -0.2154 11.00000 0.05 0.56 Q4 1 0.2121 0.4275 -0.0754 11.00000 0.05 0.55 Q5 1 0.3569 0.0783 0.0073 11.00000 0.05 0.53 Q6 1 0.4372 -0.1718 0.3013 11.00000 0.05 0.52 Q7 1 0.0370 0.5431 -0.0111 11.00000 0.05 0.51 Q8 1 0.2597 0.4076 0.3384 11.00000 0.05 0.50 Q9 1 0.0000 0.5000 0.0000 10.50000 0.05 0.49 Q10 1 0.2024 0.4689 -0.2204 11.00000 0.05 0.48