TITL 07skc0022p21n in P2(1)/n CELL 0.71073 7.6480 11.6730 11.2040 90.000 93.547 90.000 ZERR 4.00 0.0007 0.0009 0.0011 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 36 48 8 16 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 SHEL 7 0.77 EQIV_$1 x+1/2, -y+1/2, z+1/2 HTAB O4A O1B_$1 EQIV_$2 -x+1/2, y+1/2, -z-3/2 HTAB N23 O1A_$2 HTAB N23 O1B_$2 FMAP 2 PLAN 10 SIZE 0.01 0.05 0.08 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 3.222000 FVAR 0.34683 MOLE 1 C1 1 0.081914 0.045046 -0.656591 11.00000 0.02473 0.01695 = 0.03073 -0.00076 0.00311 -0.00052 C2 1 0.122253 0.161212 -0.605184 11.00000 0.03204 0.02044 = 0.02283 0.00256 -0.00070 0.00289 AFIX 43 H2 2 0.066604 0.226408 -0.641273 11.00000 -1.20000 AFIX 0 C3 1 0.232613 0.175616 -0.511418 11.00000 0.02745 0.02111 = 0.02691 0.00433 -0.00093 -0.00151 AFIX 43 H3 2 0.287905 0.109704 -0.476606 11.00000 -1.20000 AFIX 0 C4 1 0.275549 0.288779 -0.457042 11.00000 0.01947 0.02503 = 0.02470 -0.00171 0.00249 -0.00429 O1A 4 0.159740 -0.040653 -0.609725 11.00000 0.03158 0.01759 = 0.02760 0.00066 -0.00571 0.00159 O1B 4 -0.027479 0.039036 -0.746188 11.00000 0.03283 0.02179 = 0.02959 0.00045 -0.01061 -0.00222 O4A 4 0.385099 0.279539 -0.360649 11.00000 0.03397 0.02092 = 0.03090 -0.00483 -0.00917 -0.00015 AFIX 147 H4 2 0.409873 0.345147 -0.333840 11.00000 0.07199 AFIX 0 O4B 4 0.215809 0.379614 -0.494942 11.00000 0.03706 0.02269 = 0.03430 0.00336 -0.00604 0.00112 MOLE 2 C22 1 0.428843 0.171627 -0.804203 11.00000 0.02329 0.02181 = 0.02465 0.00078 0.00264 0.00365 C24 1 0.568423 0.274875 -0.665221 11.00000 0.02840 0.02535 = 0.02028 -0.00071 -0.00355 -0.00346 AFIX 43 H24 2 0.609802 0.339028 -0.619572 11.00000 -1.20000 AFIX 0 C25 1 0.608554 0.164951 -0.642492 11.00000 0.02541 0.02769 = 0.02169 0.00038 -0.00276 0.00388 AFIX 43 H25 2 0.682333 0.136473 -0.577874 11.00000 -1.20000 AFIX 0 C26 1 0.530748 -0.024157 -0.745645 11.00000 0.03372 0.01909 = 0.02720 -0.00064 -0.00453 0.00099 AFIX 137 H26A 2 0.472051 -0.046289 -0.822420 11.00000 -1.50000 H26B 2 0.472647 -0.061387 -0.680428 11.00000 -1.50000 H26C 2 0.653702 -0.048142 -0.743461 11.00000 -1.50000 AFIX 0 C27 1 0.316532 0.141289 -0.912022 11.00000 0.03082 0.02419 = 0.02499 0.00347 -0.00441 0.00410 AFIX 137 H27A 2 0.390404 0.118392 -0.976345 11.00000 -1.50000 H27B 2 0.245589 0.207766 -0.937771 11.00000 -1.50000 H27C 2 0.239297 0.077638 -0.893282 11.00000 -1.50000 AFIX 0 N21 3 0.521496 0.101110 -0.731558 11.00000 0.02762 0.01931 = 0.02740 -0.00017 -0.00158 0.00095 N23 3 0.457282 0.278502 -0.765811 11.00000 0.02410 0.02153 = 0.02578 0.00251 -0.00239 0.00056 AFIX 43 H23 2 0.412242 0.340866 -0.799428 11.00000 0.02995 HKLF 4 REM 07skc0022p21n in P2(1)/n REM R1 = 0.1020 for 1382 Fo > 4sig(Fo) and 0.1724 for all 2279 data REM 141 parameters refined using 0 restraints END WGHT 0.0000 3.2220 REM Highest difference peak 0.280, deepest hole -0.318, 1-sigma level 0.079 Q1 1 0.4695 0.2779 -0.4200 11.00000 0.05 0.28 Q2 1 0.1151 0.1204 -0.8913 11.00000 0.05 0.28 Q3 1 0.5176 0.3451 -0.5656 11.00000 0.05 0.27 Q4 1 0.6633 0.4487 -0.5714 11.00000 0.05 0.27 Q5 1 0.1118 0.2127 -0.9266 11.00000 0.05 0.26 Q6 1 -0.0627 0.0336 -0.5370 11.00000 0.05 0.25 Q7 1 0.2248 -0.0270 -0.6777 11.00000 0.05 0.25 Q8 1 0.6170 0.3660 -0.6420 11.00000 0.05 0.25 Q9 1 0.3372 0.2728 -1.0234 11.00000 0.05 0.24 Q10 1 -0.0574 0.0598 -0.8162 11.00000 0.05 0.24