TITL 04skc0013p21c in P2(1)/c CELL 0.71073 8.1431 9.4941 14.3618 90.000 94.415 90.000 ZERR 4.00 0.0013 0.0019 0.0031 0.000 0.015 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 68 4 24 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O3 O4B HTAB N23 O2 EQIV_$1 x, -y+1/2, z-1/2 HTAB O1B O4B_$1 EQIV_$2 -x+1, -y, -z HTAB O2 O1A_$2 EQIV_$3 -x+2, y-1/2, -z+1/2 HTAB N23 O4A_$3 FMAP 2 PLAN 10 SIZE 0.03 0.08 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.034200 0.609600 FVAR 0.87449 MOLE 1 C1 1 0.743546 0.074917 -0.086351 11.00000 0.02033 0.01821 = 0.01739 0.00120 0.00066 0.00199 C2 1 0.791304 0.098364 0.016920 11.00000 0.01848 0.02196 = 0.01453 0.00173 0.00186 0.00015 AFIX 13 H2 2 0.909460 0.070564 0.029069 11.00000 -1.20000 AFIX 0 C3 1 0.777712 0.254013 0.041086 11.00000 0.01824 0.02171 = 0.01471 0.00092 0.00080 0.00062 AFIX 13 H3 2 0.846874 0.309394 -0.000384 11.00000 -1.20000 AFIX 0 C4 1 0.842746 0.277925 0.142581 11.00000 0.01968 0.02088 = 0.01634 -0.00085 0.00103 -0.00204 O1A 4 0.622734 0.008616 -0.115266 11.00000 0.02436 0.02936 = 0.02052 -0.00034 -0.00212 -0.00669 O1B 4 0.847231 0.136645 -0.138406 11.00000 0.02707 0.03267 = 0.01339 0.00082 0.00100 -0.00788 AFIX 147 H1 2 0.808485 0.136341 -0.194329 11.00000 -1.50000 AFIX 0 O2 4 0.698362 0.014271 0.074074 11.00000 0.02396 0.02306 = 0.01924 0.00606 0.00276 0.00036 AFIX 147 H2O 2 0.599103 0.039029 0.067644 11.00000 -1.50000 AFIX 0 O3 4 0.611795 0.298186 0.024864 11.00000 0.02121 0.02891 = 0.01955 -0.00212 -0.00171 0.00694 AFIX 147 H3O 2 0.577645 0.328000 0.074947 11.00000 -1.50000 AFIX 0 O4A 4 0.983192 0.234461 0.166913 11.00000 0.01985 0.04618 = 0.02440 -0.00891 -0.00499 0.00434 O4B 4 0.746203 0.342811 0.192399 11.00000 0.02846 0.03045 = 0.01501 -0.00241 0.00147 0.00577 MOLE 2 C21 1 0.797685 -0.347000 0.080815 11.00000 0.04301 0.02748 = 0.02668 -0.00407 0.00067 -0.00004 AFIX 137 H21A 2 0.908807 -0.371354 0.106899 11.00000 -1.50000 H21B 2 0.803508 -0.266198 0.038735 11.00000 -1.50000 H21C 2 0.749375 -0.427622 0.045997 11.00000 -1.50000 AFIX 0 C22 1 0.691983 -0.309771 0.159072 11.00000 0.02657 0.02213 = 0.02533 -0.00012 -0.00222 -0.00344 AFIX 23 H22A 2 0.578884 -0.287651 0.132921 11.00000 -1.20000 H22B 2 0.685879 -0.391387 0.201571 11.00000 -1.20000 AFIX 0 C24 1 0.658661 -0.139691 0.288050 11.00000 0.02400 0.03016 = 0.02056 0.00292 0.00222 0.00427 AFIX 23 H24A 2 0.656692 -0.214508 0.335968 11.00000 -1.20000 H24B 2 0.544213 -0.123600 0.261781 11.00000 -1.20000 AFIX 0 C25 1 0.726251 -0.005994 0.332599 11.00000 0.04857 0.03172 = 0.02695 -0.00603 0.00475 0.00357 AFIX 137 H25A 2 0.839905 -0.021761 0.358041 11.00000 -1.50000 H25B 2 0.658639 0.021770 0.383112 11.00000 -1.50000 H25C 2 0.724179 0.068985 0.285625 11.00000 -1.50000 AFIX 0 N23 3 0.761629 -0.186207 0.212443 11.00000 0.01941 0.01970 = 0.01795 0.00235 -0.00150 -0.00076 AFIX 23 H23A 2 0.865095 -0.208900 0.238342 11.00000 -1.20000 H23B 2 0.772517 -0.112485 0.171802 11.00000 -1.20000 HKLF 4 REM 04skc0013p21c in P2(1)/c REM R1 = 0.0458 for 1953 Fo > 4sig(Fo) and 0.0678 for all 2539 data REM 141 parameters refined using 0 restraints END WGHT 0.0341 0.6058 REM Highest difference peak 0.257, deepest hole -0.253, 1-sigma level 0.051 Q1 1 0.7823 0.1792 0.0224 11.00000 0.05 0.26 Q2 1 0.7588 0.0808 -0.0337 11.00000 0.05 0.24 Q3 1 0.8094 0.2496 0.0903 11.00000 0.05 0.21 Q4 1 0.6968 -0.2015 -0.0429 11.00000 0.05 0.17 Q5 1 0.6997 0.4535 0.1784 11.00000 0.05 0.17 Q6 1 0.8443 -0.2642 0.0426 11.00000 0.05 0.17 Q7 1 0.9764 0.1563 0.2182 11.00000 0.05 0.17 Q8 1 0.8360 0.2287 -0.0991 11.00000 0.05 0.16 Q9 1 0.7864 0.3778 0.2381 11.00000 0.05 0.16 Q10 1 0.7339 -0.4500 0.2538 11.00000 0.05 0.16