TITL 07skc0020p21c in P2(1)/c CELL 0.71073 5.7536 14.8551 10.1829 90.000 100.799 90.000 ZERR 2.00 0.0006 0.0024 0.0015 0.000 0.009 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 48 4 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O4A O1B EQIV_$1 x-1, y, z HTAB N22 O1A_$1 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.20 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 2.586500 FVAR 0.73027 MOLE 1 C1 1 0.477449 0.418990 0.706190 11.00000 0.02504 0.02619 = 0.03164 -0.00018 0.00802 -0.00434 C2 1 0.254357 0.416540 0.604579 11.00000 0.01890 0.03042 = 0.03155 -0.00293 0.00677 -0.00098 AFIX 43 H2 2 0.116544 0.434195 0.636785 11.00000 -1.20000 AFIX 0 C3 1 0.217060 0.393542 0.475675 11.00000 0.01933 0.03130 = 0.02742 0.00264 0.00268 0.00717 AFIX 43 H3 2 0.057118 0.398445 0.430953 11.00000 -1.20000 AFIX 0 C4 1 0.383638 0.361455 0.389838 11.00000 0.02721 0.02219 = 0.02208 0.00169 0.00245 -0.00138 O1A 4 0.456697 0.430799 0.825020 11.00000 0.02784 0.04013 = 0.02273 -0.00491 0.00578 0.00357 O1B 4 0.677403 0.409029 0.671002 11.00000 0.02006 0.04844 = 0.02659 -0.00497 0.00489 -0.00173 O4A 4 0.612578 0.364957 0.435212 11.00000 0.02361 0.04387 = 0.02622 -0.00310 0.00694 0.00154 AFIX 147 H4 2 0.637841 0.381942 0.515309 11.00000 0.05011 AFIX 0 O4B 4 0.303733 0.332531 0.278453 11.00000 0.03355 0.04730 = 0.02582 -0.00877 0.00461 -0.00572 MOLE 2 C21 1 -0.266470 0.346426 1.114261 11.00000 0.03050 0.03263 = 0.02632 0.00188 0.00810 -0.00451 AFIX 137 H21A 2 -0.354968 0.292473 1.079310 11.00000 0.03752 H21B 2 -0.374179 0.389686 1.144157 11.00000 0.02651 H21C 2 -0.141838 0.329826 1.189831 11.00000 0.02484 AFIX 0 C23 1 -0.026821 0.472200 1.058504 11.00000 0.02673 0.02621 = 0.01823 -0.00299 0.00482 0.00082 AFIX 23 H23A 2 0.122749 0.456146 1.119195 11.00000 0.03363 H23B 2 -0.124381 0.508000 1.109759 11.00000 0.02594 AFIX 0 C27 1 -0.003886 0.321768 0.953601 11.00000 0.03306 0.02515 = 0.03454 -0.00217 0.00862 0.00234 AFIX 137 H27A 2 0.064576 0.349790 0.882445 11.00000 -1.50000 H27B 2 -0.098860 0.269510 0.917627 11.00000 -1.50000 H27C 2 0.123456 0.302317 1.025918 11.00000 -1.50000 AFIX 0 N22 3 -0.157075 0.388138 1.006489 11.00000 0.02405 0.02423 = 0.02349 -0.00247 0.00371 -0.00244 AFIX 13 H22 2 -0.278605 0.404402 0.936803 11.00000 0.06486 HKLF 4 REM 07skc0020p21c in P2(1)/c REM R1 = 0.1029 for 1190 Fo > 4sig(Fo) and 0.1739 for all 1949 data REM 119 parameters refined using 0 restraints END WGHT 0.0000 2.5867 REM Highest difference peak 0.297, deepest hole -0.309, 1-sigma level 0.077 Q1 1 0.1650 0.3201 0.6524 11.00000 0.05 0.30 Q2 1 0.7669 0.4177 0.6249 11.00000 0.05 0.28 Q3 1 0.5060 0.4672 0.5264 11.00000 0.05 0.28 Q4 1 0.3573 0.3810 0.6579 11.00000 0.05 0.27 Q5 1 0.0385 0.4131 1.1988 11.00000 0.05 0.26 Q6 1 0.6294 0.4531 0.8434 11.00000 0.05 0.26 Q7 1 0.4509 0.2979 0.7579 11.00000 0.05 0.25 Q8 1 0.6295 0.2789 0.3824 11.00000 0.05 0.25 Q9 1 0.0832 0.3384 0.7385 11.00000 0.05 0.25 Q10 1 0.8074 0.3827 0.7423 11.00000 0.05 0.24