TITL 06skc0028pccn in Pccn CELL 0.71073 20.5769 7.3521 14.0383 90.000 90.000 90.000 ZERR 8.00 0.0012 0.0004 0.0008 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, - Y, 1/2 - Z SFAC C H N O UNIT 72 112 16 32 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 x, -y+1/2, z-1/2 HTAB O1B O4A_$1 EQIV_$2 -x+3/2, -y+1/2, z HTAB N23 O4A_$2 FMAP 2 PLAN 10 SIZE 0.03 0.07 0.08 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.048900 1.783300 FVAR 0.34766 MOLE 1 C1 1 0.562114 0.271069 0.666069 11.00000 0.02574 0.03174 = 0.02897 0.00089 -0.00284 0.00498 C2 1 0.518836 0.171201 0.734566 11.00000 0.02883 0.03278 = 0.03169 0.00129 -0.00149 -0.00243 AFIX 23 H2A 2 0.518692 0.040663 0.717262 11.00000 -1.20000 H2B 2 0.473902 0.217121 0.727025 11.00000 -1.20000 AFIX 0 C3 1 0.538136 0.188616 0.838460 11.00000 0.03013 0.03257 = 0.02721 -0.00078 -0.00045 0.00103 AFIX 23 H3A 2 0.542703 0.319398 0.853859 11.00000 -1.20000 H3B 2 0.502443 0.139649 0.878191 11.00000 -1.20000 AFIX 0 C4 1 0.600580 0.092560 0.865810 11.00000 0.02918 0.03052 = 0.02772 0.00448 0.00356 0.00140 O1A 4 0.604427 0.377248 0.689317 11.00000 0.03833 0.04075 = 0.03428 -0.00384 -0.00240 -0.01019 O1B 4 0.547955 0.231302 0.576684 11.00000 0.03699 0.04238 = 0.02542 -0.00077 -0.00147 -0.01045 AFIX 147 H1 2 0.575707 0.278621 0.540468 11.00000 0.06849 AFIX 0 O4A 4 0.623447 0.134825 0.947969 11.00000 0.03502 0.04714 = 0.02613 -0.00245 -0.00451 0.00740 O4B 4 0.625040 -0.021922 0.812408 11.00000 0.04015 0.03861 = 0.03038 -0.00352 0.00262 0.01155 MOLE 2 C22 1 0.710672 0.540154 0.955901 11.00000 0.03335 0.02956 = 0.03869 0.00096 -0.00083 -0.00773 C24 1 0.748851 0.488652 1.100514 11.00000 0.04106 0.03571 = 0.03252 0.00194 -0.00631 -0.00222 AFIX 43 H24 2 0.777386 0.454621 1.150639 11.00000 -1.20000 AFIX 0 C25 1 0.688219 0.551452 1.109940 11.00000 0.04289 0.03890 = 0.03315 -0.00033 0.00717 -0.00051 AFIX 43 H25 2 0.665455 0.570087 1.168000 11.00000 -1.20000 AFIX 0 C26 1 0.601153 0.661037 0.997707 11.00000 0.03362 0.04746 = 0.06334 0.01265 0.00673 0.00964 AFIX 137 H26A 2 0.596367 0.676235 0.928708 11.00000 -1.50000 H26B 2 0.596971 0.779581 1.029034 11.00000 -1.50000 H26C 2 0.567271 0.578944 1.021339 11.00000 -1.50000 AFIX 0 C27 1 0.704864 0.547739 0.851742 11.00000 0.04268 0.05114 = 0.03506 -0.00140 0.00013 -0.00519 AFIX 137 H27A 2 0.674851 0.452867 0.830078 11.00000 -1.50000 H27B 2 0.747655 0.528173 0.822860 11.00000 -1.50000 H27C 2 0.688207 0.667242 0.832761 11.00000 -1.50000 AFIX 0 N21 3 0.664773 0.584353 1.018549 11.00000 0.02844 0.03024 = 0.03905 0.00114 0.00615 -0.00176 N23 3 0.762254 0.482553 1.003536 11.00000 0.02977 0.03190 = 0.03914 -0.00120 0.00196 0.00091 AFIX 43 H23 2 0.799074 0.446272 0.977928 11.00000 0.07097 HKLF 4 REM 06skc0028pccn in Pccn REM R1 = 0.0685 for 1643 Fo > 4sig(Fo) and 0.1161 for all 2444 data REM 141 parameters refined using 0 restraints END WGHT 0.0488 1.7819 REM Highest difference peak 0.335, deepest hole -0.234, 1-sigma level 0.055 Q1 1 0.6627 0.5820 0.9033 11.00000 0.05 0.34 Q2 1 0.7515 0.4633 0.9395 11.00000 0.05 0.26 Q3 1 0.7174 0.5187 1.0365 11.00000 0.05 0.23 Q4 1 0.5938 0.6897 1.0662 11.00000 0.05 0.23 Q5 1 0.6017 -0.0060 0.7536 11.00000 0.05 0.22 Q6 1 0.7500 0.7500 1.0515 10.50000 0.05 0.20 Q7 1 0.5918 0.6857 1.1135 11.00000 0.05 0.20 Q8 1 0.6492 0.1277 0.9928 11.00000 0.05 0.19 Q9 1 0.5654 0.5013 0.9404 11.00000 0.05 0.18 Q10 1 0.6062 0.1487 1.0085 11.00000 0.05 0.18