TITL 07skc0008c2c in C2/c CELL 0.71073 24.5889 4.5855 18.7275 90.000 123.022 90.000 ZERR 4.00 0.0015 0.0003 0.0014 0.000 0.004 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 52 128 8 24 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB O1W O1A EQIV_$1 x, -y+1, z+1/2 HTAB N21 O1B_$1 EQIV_$2 -x+3/2, y+1/2, -z+1/2 HTAB N21 O1A_$2 HTAB O1W O1W_$2 EQIV_$3 x, -y+2, z+1/2 HTAB N21 O1B_$3 FMAP 2 PLAN 10 SIZE 0.01 0.09 0.19 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 12.587200 FVAR 0.60462 C1 1 0.847756 0.406550 0.147272 11.00000 0.01799 0.02237 = 0.02230 -0.00210 0.00980 -0.00493 C2 1 0.888882 0.242781 0.230558 11.00000 0.02174 0.02682 = 0.02634 0.00171 0.01447 0.00101 AFIX 23 H2A 2 0.860255 0.109890 0.237323 11.00000 -1.20000 H2B 2 0.907050 0.385655 0.277773 11.00000 -1.20000 AFIX 0 C3 1 0.944643 0.064461 0.239705 11.00000 0.02067 0.01959 = 0.02128 0.00257 0.00708 0.00320 AFIX 23 H3A 2 0.961802 -0.065128 0.289810 11.00000 -1.20000 H3B 2 0.927631 -0.060818 0.188766 11.00000 -1.20000 AFIX 0 C4 1 1.000000 0.247129 0.250000 10.50000 0.02235 0.02011 = 0.02628 0.00000 0.01005 0.00000 AFIX 23 H4A 2 1.016816 0.374379 0.300516 10.50000 -1.20000 H4B 2 0.983184 0.374378 0.199484 10.50000 -1.20000 AFIX 0 O1A 4 0.811007 0.605012 0.144396 11.00000 0.02130 0.02657 = 0.02794 0.00060 0.01335 0.00373 O1B 4 0.851405 0.341578 0.084310 11.00000 0.02804 0.02662 = 0.01992 -0.00204 0.01388 -0.00013 MOLE 2 C22 1 0.854805 1.128849 0.444720 11.00000 0.02541 0.03019 = 0.02320 0.00400 0.01532 0.00258 AFIX 23 H22A 2 0.847673 1.303309 0.409482 11.00000 -1.20000 H22B 2 0.838508 0.956864 0.406615 11.00000 -1.20000 AFIX 0 C23 1 0.926632 1.092868 0.509795 11.00000 0.02359 0.03685 = 0.02440 -0.00330 0.01397 -0.00160 AFIX 23 H23A 2 0.933398 0.930682 0.548725 11.00000 -1.20000 H23B 2 0.943769 1.273212 0.544164 11.00000 -1.20000 AFIX 0 C24 1 0.964117 1.029891 0.468000 11.00000 0.02292 0.03784 = 0.01880 0.00284 0.01091 0.00264 AFIX 23 H24A 2 0.944512 0.858767 0.430033 11.00000 -1.20000 H24B 2 0.959779 1.198896 0.432350 11.00000 -1.20000 AFIX 0 N21 3 0.817856 1.160600 0.485772 11.00000 0.02268 0.02291 = 0.02126 0.00224 0.01236 0.00184 AFIX 137 H21A 2 0.828361 1.012330 0.523444 11.00000 -1.20000 H21B 2 0.774595 1.154823 0.445279 11.00000 -1.20000 H21C 2 0.827937 1.334133 0.513783 11.00000 -1.20000 AFIX 0 MOLE 3 O1W 4 0.788006 0.647840 0.272000 11.00000 0.03515 0.02600 = 0.03132 0.00292 0.01978 0.00597 H1W 2 0.762858 0.792818 0.256851 11.00000 0.02583 H2W 2 0.800093 0.634824 0.238366 11.00000 0.07378 HKLF 4 REM 07skc0008c2c in C2/c REM R1 = 0.1036 for 1148 Fo > 4sig(Fo) and 0.1843 for all 1999 data REM 105 parameters refined using 3 restraints END WGHT 0.0000 12.6019 REM Highest difference peak 0.376, deepest hole -0.376, 1-sigma level 0.081 Q1 1 0.9112 0.5015 0.3526 11.00000 0.05 0.38 Q2 1 0.9173 1.4504 0.5198 11.00000 0.05 0.30 Q3 1 0.9015 0.5773 0.2803 11.00000 0.05 0.30 Q4 1 0.8775 0.4798 0.1163 11.00000 0.05 0.29 Q5 1 0.8679 0.9948 0.5884 11.00000 0.05 0.28 Q6 1 0.9364 1.4976 0.4314 11.00000 0.05 0.28 Q7 1 0.7556 1.4485 0.4535 11.00000 0.05 0.28 Q8 1 0.7500 0.7500 0.5000 10.50000 0.05 0.27 Q9 1 0.7379 0.9322 0.4516 11.00000 0.05 0.26 Q10 1 0.7269 0.8063 0.1620 11.00000 0.05 0.26