TITL 05skc0002p1 in P1 CELL 0.71073 5.1580 5.3261 7.5218 78.735 83.330 79.077 ZERR 1.00 0.0005 0.0007 0.0006 0.008 0.010 0.011 LATT -1 SFAC C H N O UNIT 5 11 1 6 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O2 O1A HTAB N22 O1A EQIV_$1 x, y, z-1 HTAB O1B O4A_$1 HTAB N22 O2_$1 EQIV_$2 x, y-1, z HTAB O2 O3_$2 EQIV_$3 x-1, y, z HTAB O3 O4B_$3 EQIV_$4 x-1, y, z-1 HTAB N22 O4B_$4 EQIV_$5 x, y-1, z-1 HTAB N22 O4A_$5 FMAP 2 PLAN 10 SIZE 0.02 0.12 0.20 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.041000 0.042200 EXTI 0.194964 FVAR 2.91737 0.01000 MOLE 1 C1 1 0.445151 -0.076174 0.140270 11.00000 0.01829 0.01489 = 0.01308 -0.00386 -0.00001 -0.00181 C2 1 0.535291 -0.105004 0.329862 11.00000 0.02001 0.01212 = 0.01215 -0.00215 -0.00172 -0.00333 AFIX 13 H2 2 0.729546 -0.174978 0.327279 11.00000 -1.20000 AFIX 0 C3 1 0.484022 0.160763 0.389394 11.00000 0.01543 0.01626 = 0.01012 -0.00268 -0.00098 -0.00386 AFIX 13 H3 2 0.598140 0.272805 0.305576 11.00000 -1.20000 AFIX 0 C4 1 0.576565 0.121811 0.580305 11.00000 0.01735 0.01122 = 0.01271 -0.00139 -0.00135 -0.00457 O1A 4 0.276070 -0.195604 0.115660 11.00000 0.03397 0.02561 = 0.01577 -0.00289 -0.00378 -0.01574 O1B 4 0.564539 0.077370 0.016495 11.00000 0.02652 0.02595 = 0.01015 -0.00258 -0.00101 -0.01226 AFIX 147 H1 2 0.515585 0.075202 -0.085797 11.00000 -1.50000 AFIX 0 O2 4 0.398390 -0.278962 0.455550 11.00000 0.02921 0.01465 = 0.01294 -0.00195 0.00000 -0.00939 AFIX 147 H2O 2 0.312033 -0.352276 0.399124 11.00000 -1.50000 AFIX 0 O3 4 0.218028 0.284150 0.373897 11.00000 0.01527 0.01657 = 0.01501 -0.00109 -0.00234 -0.00242 AFIX 147 H3O 2 0.120379 0.210143 0.456997 11.00000 -1.50000 AFIX 0 O4A 4 0.399755 0.145008 0.710863 11.00000 0.01851 0.02349 = 0.01057 -0.00402 -0.00051 -0.00371 O4B 4 0.819446 0.064493 0.595508 11.00000 0.01506 0.02647 = 0.01702 -0.00287 -0.00216 -0.00524 MOLE 2 C21 1 -0.076446 -0.525089 -0.104187 11.00000 0.02174 0.02124 = 0.03293 -0.00647 0.00371 -0.00747 AFIX 137 H21B 2 -0.124648 -0.601542 -0.201493 11.00000 -1.50000 H21C 2 -0.236723 -0.433232 -0.046042 11.00000 -1.50000 H21A 2 0.011668 -0.663076 -0.013631 11.00000 -1.50000 AFIX 0 N22 3 0.105467 -0.339821 -0.181865 11.00000 0.01679 0.02475 = 0.01743 -0.00339 -0.00176 -0.00704 AFIX 137 H22B 2 0.171645 -0.289175 -0.090099 11.00000 -1.50000 H22C 2 0.015502 -0.198295 -0.251591 11.00000 -1.50000 H22A 2 0.241019 -0.418167 -0.251631 11.00000 -1.50000 HKLF 4 REM 05skc0002p1 in P1 REM R1 = 0.0330 for 840 Fo > 4sig(Fo) and 0.0381 for all 905 data REM 116 parameters refined using 3 restraints END WGHT 0.0402 0.0437 REM Highest difference peak 0.226, deepest hole -0.189, 1-sigma level 0.048 Q1 1 0.4710 0.0928 -0.1742 11.00000 0.05 0.23 Q2 1 0.5238 0.0219 0.3475 11.00000 0.05 0.19 Q3 1 0.4780 -0.0635 0.2369 11.00000 0.05 0.19 Q4 1 0.2759 0.0136 0.7968 11.00000 0.05 0.18 Q5 1 0.1720 -0.0853 0.4816 11.00000 0.05 0.18 Q6 1 0.1795 -0.4272 0.1722 11.00000 0.05 0.17 Q7 1 0.0955 -0.0701 -0.1913 11.00000 0.05 0.16 Q8 1 0.4199 -0.0416 0.7071 11.00000 0.05 0.16 Q9 1 0.1563 -0.1389 0.0402 11.00000 0.05 0.16 Q10 1 0.2700 -0.1517 -0.2760 11.00000 0.05 0.15