TITL 04skc0002a in P-1 CELL 0.71073 7.5625 8.3396 9.1932 66.466 71.905 73.034 ZERR 2.00 0.0018 0.0028 0.0058 0.031 0.024 0.020 LATT 1 SFAC C H N O UNIT 16 24 4 12 MERG 2 OMIT -3.00 55.00 OMIT -1 -1 7 HTAB O3 O4A EQIV $1 -x, -y+1, -z+2 HTAB O2 O4B_$1 EQIV $2 -x, -y+2, -z+1 HTAB O3 O4A_$2 EQIV $3 x+1, y, z HTAB O1A O4B_$3 HTAB O1A O4A_$3 EQIV $4 -x+1, -y+2, -z+2 HTAB N21 O1B_$4 EQIV $5 -x+1, -y+2, -z+1 HTAB N23 O2_$5 HTAB N23 O1A_$5 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.02 0.08 0.15 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.040000 0.347900 EXTI 0.022100 FVAR 1.15129 MOLE 1 C1 1 0.307677 0.728285 0.935282 11.00000 0.01685 0.01637 = 0.01382 0.00085 -0.00489 -0.00536 C2 1 0.135082 0.684103 0.918686 11.00000 0.01459 0.02139 = 0.01693 -0.00745 -0.00306 -0.00730 AFIX 13 H2 2 0.061495 0.624915 1.029690 11.00000 -1.20000 AFIX 0 C3 1 0.010321 0.857677 0.835426 11.00000 0.01259 0.01828 = 0.01724 -0.00438 -0.00243 -0.00599 AFIX 13 H3 2 -0.047861 0.925250 0.912927 11.00000 -1.20000 AFIX 0 C4 1 -0.149376 0.819818 0.792222 11.00000 0.01316 0.01654 = 0.02169 -0.00506 -0.00598 -0.00043 O1A 4 0.468208 0.675309 0.849414 11.00000 0.01079 0.02953 = 0.02171 -0.01030 -0.00442 -0.00591 AFIX 147 H1 2 0.556114 0.696072 0.872994 11.00000 -1.50000 AFIX 0 O1B 4 0.284352 0.810405 1.027344 11.00000 0.01828 0.02801 = 0.02008 -0.01033 -0.00583 -0.00467 O2 4 0.184372 0.569528 0.825632 11.00000 0.01703 0.01681 = 0.01965 -0.00474 -0.00627 -0.00297 AFIX 147 H2O 2 0.224459 0.464940 0.882426 11.00000 -1.50000 AFIX 0 O3 4 0.124534 0.962137 0.696293 11.00000 0.01789 0.02584 = 0.01820 -0.00059 -0.00657 -0.01005 AFIX 147 H3O 2 0.087550 0.979786 0.612975 11.00000 -1.50000 AFIX 0 O4A 4 -0.158560 0.872877 0.648936 11.00000 0.01989 0.02957 = 0.01710 -0.00357 -0.00778 -0.00702 O4B 4 -0.266927 0.734780 0.914766 11.00000 0.01413 0.02466 = 0.01879 -0.00342 -0.00374 -0.00604 MOLE 2 C22 1 0.653605 1.294512 0.600515 11.00000 0.01946 0.01683 = 0.02094 -0.00742 -0.00354 -0.00030 C24 1 0.434475 1.203238 0.554497 11.00000 0.02008 0.02248 = 0.02577 -0.00944 -0.00650 -0.00440 AFIX 43 H24 2 0.363409 1.179855 0.498685 11.00000 -1.20000 AFIX 0 C25 1 0.405032 1.161503 0.716333 11.00000 0.02100 0.02295 = 0.02391 -0.00651 -0.00645 -0.00722 AFIX 43 H25 2 0.308778 1.102875 0.797135 11.00000 -1.20000 AFIX 0 C26 1 0.819582 1.370127 0.576216 11.00000 0.01986 0.02573 = 0.03216 -0.00842 -0.00763 -0.00445 AFIX 137 H26A 2 0.865962 1.429809 0.459733 11.00000 -1.50000 H26B 2 0.920323 1.274059 0.619889 11.00000 -1.50000 H26C 2 0.782167 1.456491 0.632963 11.00000 -1.50000 AFIX 0 N21 3 0.541759 1.220321 0.742483 11.00000 0.02195 0.02471 = 0.01888 -0.00817 -0.00647 -0.00516 AFIX 43 H21 2 0.553186 1.210292 0.838286 11.00000 -1.20000 AFIX 0 N23 3 0.588564 1.286842 0.485609 11.00000 0.02163 0.02061 = 0.01644 -0.00559 -0.00428 -0.00294 AFIX 43 H23 2 0.636649 1.328967 0.380511 11.00000 -1.20000 HKLF 4 REM 04skc0002a in P-1 REM R1 = 0.0635 for 1344 Fo > 4sig(Fo) and 0.1256 for all 2234 data REM 150 parameters refined using 0 restraints END WGHT 0.0394 0.3510 REM Highest difference peak 0.322, deepest hole -0.335, 1-sigma level 0.071 Q1 1 0.3966 1.2345 0.4368 11.00000 0.05 0.32 Q2 1 -0.0606 0.8475 0.8019 11.00000 0.05 0.29 Q3 1 -0.3106 0.7832 0.7398 11.00000 0.05 0.28 Q4 1 -0.0013 0.9319 0.5946 11.00000 0.05 0.26 Q5 1 0.4447 0.8983 0.9336 11.00000 0.05 0.26 Q6 1 0.3263 1.2619 0.5247 11.00000 0.05 0.25 Q7 1 -0.2683 0.7314 1.0584 11.00000 0.05 0.24 Q8 1 0.3005 1.1189 0.8395 11.00000 0.05 0.24 Q9 1 -0.2368 0.6282 0.9477 11.00000 0.05 0.23 Q10 1 0.8754 1.5634 0.4080 11.00000 0.05 0.23