TITL 06skc0073p21n in P2(1)/n CELL 0.71073 8.6426 6.0715 18.9467 90.000 102.765 90.000 ZERR 4.00 0.0005 0.0005 0.0014 0.000 0.005 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 64 8 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N21 O5A EQIV_$1 -x+3/2, y-1/2, -z+1/2 HTAB N21 O5A_$1 EQIV_$2 x+1/2, -y+1/2, z+1/2 HTAB N21 O1A_$2 HTAB N24 O1B_$2 EQIV_$3 x+1/2, -y-1/2, z+1/2 HTAB N24 O1A_$3 EQIV_$4 -x+1/2, y-3/2, -z+1/2 HTAB N24 O1B_$4 EQIV_$5 -x+1/2, y-1/2, -z+1/2 HTAB N24 O5B_$5 FMAP 2 PLAN 10 SIZE 0.03 0.14 0.27 ACTA CONF MPLA O1A O1B C1 MPLA O5A O5B C5 BOND $H L.S. 4 TEMP -153.00 WGHT 0.058100 0.116500 FVAR 0.92421 MOLE 1 C1 1 0.160197 0.579150 -0.021273 11.00000 0.01808 0.02075 = 0.02211 -0.00035 0.00644 -0.00305 C2 1 0.272829 0.473005 0.042345 11.00000 0.02204 0.02527 = 0.02288 -0.00168 0.00308 0.00039 AFIX 23 H2A 2 0.354449 0.582399 0.064095 11.00000 -1.20000 H2B 2 0.212637 0.434284 0.079397 11.00000 -1.20000 AFIX 0 C3 1 0.355253 0.268486 0.023712 11.00000 0.02542 0.02589 = 0.01902 0.00269 0.00564 0.00155 AFIX 23 H3A 2 0.381999 0.289686 -0.024016 11.00000 -1.20000 H3B 2 0.281094 0.142451 0.019494 11.00000 -1.20000 AFIX 0 C4 1 0.506084 0.212571 0.079280 11.00000 0.02263 0.02545 = 0.02666 0.00200 0.00627 0.00179 AFIX 23 H4A 2 0.565922 0.102653 0.057366 11.00000 -1.20000 H4B 2 0.571991 0.347333 0.088294 11.00000 -1.20000 AFIX 0 C5 1 0.488545 0.124421 0.151267 11.00000 0.02356 0.01739 = 0.02347 -0.00034 0.00586 0.00082 O1A 4 0.105020 0.466785 -0.076477 11.00000 0.02853 0.02276 = 0.02034 -0.00016 0.00093 -0.00299 O1B 4 0.128923 0.779602 -0.015139 11.00000 0.03316 0.02030 = 0.02615 -0.00035 0.00432 0.00628 O5A 4 0.617146 0.106433 0.199186 11.00000 0.02193 0.03108 = 0.02342 0.00627 0.00148 -0.00229 O5B 4 0.357333 0.070339 0.162371 11.00000 0.02145 0.04115 = 0.02954 0.01020 0.00607 -0.00389 MOLE 2 C22 1 0.473681 -0.372268 0.273064 11.00000 0.02300 0.02771 = 0.01961 -0.00057 0.00223 -0.00342 AFIX 23 H22A 2 0.476110 -0.409522 0.222451 11.00000 -1.20000 H22B 2 0.367669 -0.310685 0.273173 11.00000 -1.20000 AFIX 0 C23 1 0.497677 -0.578468 0.317783 11.00000 0.02584 0.02267 = 0.02302 -0.00331 0.00546 -0.00090 AFIX 23 H23A 2 0.432991 -0.698153 0.290499 11.00000 -1.20000 H23B 2 0.610473 -0.622927 0.326117 11.00000 -1.20000 AFIX 0 N21 3 0.596137 -0.202493 0.300087 11.00000 0.02051 0.02168 = 0.02023 0.00352 0.00277 0.00078 AFIX 137 H21A 2 0.694222 -0.264491 0.307146 11.00000 0.02868 H21B 2 0.581189 -0.146873 0.342682 11.00000 0.06251 H21C 2 0.588038 -0.092078 0.266992 11.00000 0.03675 AFIX 0 N24 3 0.453826 -0.551462 0.388475 11.00000 0.02256 0.02257 = 0.02246 0.00015 0.00669 -0.00287 AFIX 137 H24A 2 0.513271 -0.442098 0.413940 11.00000 0.05454 H24B 2 0.472041 -0.679736 0.413795 11.00000 0.05883 H24C 2 0.349195 -0.515941 0.381171 11.00000 0.04206 HKLF 4 REM 06skc0073p21n in P2(1)/n REM R1 = 0.0603 for 1271 Fo > 4sig(Fo) and 0.1330 for all 2218 data REM 126 parameters refined using 0 restraints END WGHT 0.0585 0.1195 REM Highest difference peak 0.283, deepest hole -0.319, 1-sigma level 0.069 Q1 1 0.6502 0.5171 0.1217 11.00000 0.05 0.28 Q2 1 0.2883 -0.3654 0.4149 11.00000 0.05 0.27 Q3 1 0.2701 0.8911 0.0368 11.00000 0.05 0.26 Q4 1 0.5022 -0.4536 0.1543 11.00000 0.05 0.23 Q5 1 0.0244 0.4198 -0.0065 11.00000 0.05 0.22 Q6 1 0.4800 -0.2124 0.4305 11.00000 0.05 0.22 Q7 1 0.6198 0.3925 0.2126 11.00000 0.05 0.22 Q8 1 0.7114 -0.0356 0.3822 11.00000 0.05 0.21 Q9 1 0.4808 0.3669 -0.0135 11.00000 0.05 0.21 Q10 1 0.5788 -0.1354 0.1456 11.00000 0.05 0.21