TITL 06skc0059p21 in P2(1) CELL 0.71073 8.2165 7.0534 10.0677 90.000 104.266 90.000 ZERR 2.00 0.0004 0.0005 0.0007 0.000 0.004 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 14 36 4 12 MERG 4 OMIT -3.00 55.00 OMIT 0 0 1 OMIT -2 0 3 OMIT -6 -2 5 OMIT 1 0 0 OMIT -4 -2 2 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W O2W H21W O2W H22W DANG 1.35 0.02 H1W H2W H21W H22W HTAB N24 O1A HTAB N24 O2A HTAB O1W O2B HTAB O2W O2A EQIV_$1 x+1, y, z HTAB N21 O2B_$1 HTAB N21 O1B_$1 EQIV_$2 -x+1, y-1/2, -z+2 HTAB N24 O1A_$2 EQIV_$3 -x, y-1/2, -z+1 HTAB O1W O2B_$3 HTAB O2W O1W_$3 FMAP 2 PLAN 10 SIZE 0.03 0.11 0.20 ACTA 50 BOND $H L.S. 4 TEMP -153.00 WGHT 0.049500 EXTI 0.057718 FVAR 1.86790 MOLE 1 C1 1 0.190262 0.203322 0.875254 11.00000 0.02016 0.02753 = 0.02391 0.00220 0.00684 -0.00026 C2 1 0.148772 0.051413 0.760221 11.00000 0.02130 0.02603 = 0.02932 0.00409 0.00782 0.00108 O1A 4 0.343256 0.214667 0.940616 11.00000 0.01807 0.03228 = 0.03063 -0.00693 0.00320 0.00032 O1B 4 0.073847 0.298382 0.897099 11.00000 0.01851 0.04442 = 0.04503 -0.01648 0.00509 0.00180 O2A 4 0.260622 -0.061924 0.751217 11.00000 0.02366 0.03426 = 0.04144 -0.00837 0.00260 0.00668 O2B 4 0.001665 0.060470 0.682270 11.00000 0.02030 0.03554 = 0.03536 -0.00593 0.00243 -0.00017 MOLE 2 C22 1 0.624231 0.131284 0.667013 11.00000 0.02091 0.03366 = 0.02737 -0.00284 0.00416 -0.00089 AFIX 23 H22A 2 0.647771 0.093206 0.578950 11.00000 -1.20000 H22B 2 0.507608 0.179535 0.647785 11.00000 -1.20000 AFIX 0 C23 1 0.642316 -0.038240 0.761030 11.00000 0.02302 0.02860 = 0.03758 -0.00469 0.00977 -0.00156 AFIX 23 H23A 2 0.561246 -0.137682 0.718189 11.00000 -1.20000 H23B 2 0.756988 -0.091175 0.775869 11.00000 -1.20000 AFIX 0 C25 1 0.723249 0.175272 0.959134 11.00000 0.02282 0.03247 = 0.02857 -0.00196 0.00595 -0.00001 AFIX 23 H25A 2 0.841062 0.130448 0.982648 11.00000 -1.20000 H25B 2 0.694491 0.214239 1.045040 11.00000 -1.20000 AFIX 0 C26 1 0.706814 0.341826 0.864862 11.00000 0.01952 0.02755 = 0.03006 -0.00401 0.00529 0.00394 AFIX 23 H26A 2 0.786419 0.442301 0.908258 11.00000 -1.20000 H26B 2 0.591592 0.393867 0.847571 11.00000 -1.20000 AFIX 0 C27 1 0.740115 0.449740 0.638977 11.00000 0.03375 0.03162 = 0.03878 0.01123 0.00952 0.00441 AFIX 137 H27A 2 0.630448 0.512341 0.622167 11.00000 -1.50000 H27B 2 0.759717 0.406276 0.551773 11.00000 -1.50000 H27C 2 0.828317 0.539538 0.682217 11.00000 -1.50000 AFIX 0 N21 3 0.742959 0.283543 0.731697 11.00000 0.02080 0.02338 = 0.03071 0.00469 0.00600 0.00498 AFIX 13 H21 2 0.850724 0.232800 0.751406 11.00000 0.03117 AFIX 0 N24 3 0.610845 0.018362 0.894580 11.00000 0.01909 0.02812 = 0.02938 0.00400 0.00707 0.00160 AFIX 23 H24A 2 0.500837 0.056153 0.881314 11.00000 -1.20000 H24B 2 0.627561 -0.084482 0.952569 11.00000 -1.20000 AFIX 0 MOLE 3 O1W 4 -0.150072 -0.187782 0.487956 11.00000 0.03885 0.03401 = 0.03545 -0.00574 0.00345 -0.00137 H1W 2 -0.089990 -0.256456 0.449931 11.00000 0.06439 H2W 2 -0.080227 -0.122881 0.546877 11.00000 0.11389 MOLE 4 O2W 4 0.355510 -0.417197 0.675174 11.00000 0.02759 0.03541 = 0.05350 -0.00383 0.01031 0.00110 H21W 2 0.299733 -0.320636 0.685016 11.00000 0.04823 H22W 2 0.282134 -0.505458 0.646845 11.00000 0.06383 HKLF 4 REM 06skc0059p21 in P2(1) REM R1 = 0.0344 for 641 Fo > 4sig(Fo) and 0.0462 for all 738 data REM 155 parameters refined using 7 restraints END WGHT 0.0495 0.0000 REM Highest difference peak 0.155, deepest hole -0.167, 1-sigma level 0.038 Q1 1 -0.2239 -0.3813 0.3633 11.00000 0.05 0.16 Q2 1 0.8041 0.1077 0.9666 11.00000 0.05 0.14 Q3 1 0.7311 0.5925 0.7020 11.00000 0.05 0.13 Q4 1 0.9249 0.3269 0.8243 11.00000 0.05 0.13 Q5 1 0.1129 0.1786 0.9812 11.00000 0.05 0.13 Q6 1 -0.2854 -0.2065 0.4083 11.00000 0.05 0.12 Q7 1 0.3734 -0.6666 0.7222 11.00000 0.05 0.12 Q8 1 0.1637 -0.3510 0.6103 11.00000 0.05 0.12 Q9 1 0.5027 0.3050 0.4865 11.00000 0.05 0.12 Q10 1 0.4696 0.3131 0.9105 11.00000 0.05 0.12