TITL Test in Pbcn CELL 0.71073 19.6222 7.8609 21.3982 90.000 90.000 90.000 ZERR 4.00 0.0011 0.0003 0.0011 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, Y, 1/2 - Z SFAC C H O FE B UNIT 144 160 32 8 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.80 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.19 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.000000 18.247702 FVAR 0.24944 C1 1 0.595332 0.240478 0.463439 11.00000 0.04054 0.02765 = 0.02274 0.00900 -0.00078 0.00212 C2 1 0.661017 0.192588 0.439319 11.00000 0.04552 0.02422 = 0.02421 0.00368 0.00008 0.01163 AFIX 43 H2 2 0.670222 0.093310 0.415452 11.00000 -1.20000 AFIX 0 C3 1 0.709537 0.315882 0.456621 11.00000 0.03697 0.03645 = 0.04259 0.00800 -0.00394 0.00190 AFIX 43 H3 2 0.756518 0.315659 0.445897 11.00000 -1.20000 AFIX 0 C4 1 0.675608 0.439904 0.492819 11.00000 0.04885 0.03113 = 0.02277 0.00172 -0.00936 -0.00204 AFIX 43 H4 2 0.696165 0.536819 0.511477 11.00000 -1.20000 AFIX 0 C5 1 0.605529 0.395373 0.496649 11.00000 0.04716 0.03133 = 0.01757 0.00118 -0.00433 0.00196 AFIX 43 H5 2 0.571253 0.458360 0.517808 11.00000 -1.20000 AFIX 0 C6 1 0.629254 0.417446 0.310135 11.00000 0.04648 0.02683 = 0.01721 0.00240 0.00118 0.00055 C7 1 0.669215 0.559023 0.331809 11.00000 0.04917 0.03068 = 0.02108 0.00577 0.00117 -0.00689 AFIX 43 H7 2 0.716011 0.579089 0.323134 11.00000 -1.20000 AFIX 0 C8 1 0.625573 0.663793 0.368759 11.00000 0.06741 0.01961 = 0.02317 0.00321 0.00142 -0.00271 AFIX 43 H8 2 0.638627 0.766601 0.388792 11.00000 -1.20000 AFIX 0 C9 1 0.560910 0.591567 0.370798 11.00000 0.05399 0.03124 = 0.02934 0.01017 0.00858 0.01471 AFIX 43 H9 2 0.522635 0.635783 0.392599 11.00000 -1.20000 AFIX 0 C10 1 0.562074 0.441868 0.335004 11.00000 0.03747 0.04011 = 0.02033 0.00482 -0.00622 0.00011 AFIX 43 H10 2 0.524336 0.368384 0.328315 11.00000 -1.20000 AFIX 0 C11 1 0.450458 -0.023642 0.400915 11.00000 0.03835 0.02415 = 0.02684 0.00734 0.00226 -0.00473 AFIX 13 H11 2 0.429507 -0.128419 0.419171 11.00000 -1.20000 AFIX 0 C12 1 0.412200 0.134525 0.426412 11.00000 0.04193 0.02595 = 0.02242 0.00521 0.00661 0.00209 AFIX 13 H12 2 0.385387 0.100779 0.464171 11.00000 -1.20000 AFIX 0 C13 1 0.366002 0.223544 0.381317 11.00000 0.04085 0.02821 = 0.02722 -0.00018 0.01050 0.00200 AFIX 23 H13A 2 0.391516 0.248359 0.342458 11.00000 -1.20000 H13B 2 0.351446 0.333355 0.399620 11.00000 -1.20000 AFIX 0 C14 1 0.302442 0.117581 0.365114 11.00000 0.03728 0.03188 = 0.02995 0.00153 0.00602 -0.00497 AFIX 23 H14A 2 0.305768 0.006600 0.386770 11.00000 -1.20000 H14B 2 0.261752 0.176927 0.381634 11.00000 -1.20000 AFIX 0 C15 1 0.291869 0.085012 0.295534 11.00000 0.03828 0.02284 = 0.03196 0.00283 -0.00166 -0.00377 AFIX 13 H15 2 0.246960 0.027222 0.289420 11.00000 -1.20000 AFIX 0 C16 1 0.347634 -0.016817 0.260382 11.00000 0.04322 0.02524 = 0.02890 -0.00171 -0.00411 -0.00481 AFIX 13 H16 2 0.323889 -0.090262 0.229047 11.00000 -1.20000 AFIX 0 C17 1 0.396794 -0.131419 0.296765 11.00000 0.04681 0.02990 = 0.02489 -0.00108 0.00103 -0.00398 AFIX 23 H17A 2 0.370058 -0.193906 0.328584 11.00000 -1.20000 H17B 2 0.415364 -0.216862 0.267349 11.00000 -1.20000 AFIX 0 C18 1 0.456738 -0.046428 0.329759 11.00000 0.03660 0.02082 = 0.02329 -0.00101 0.00701 0.00856 AFIX 23 H18A 2 0.463687 0.067145 0.310808 11.00000 -1.20000 H18B 2 0.498182 -0.114379 0.321213 11.00000 -1.20000 AFIX 0 O1 3 0.519391 -0.005115 0.425339 11.00000 0.04665 0.02639 = 0.02742 -0.00152 -0.00298 0.00723 O2 3 0.466516 0.248615 0.445252 11.00000 0.03668 0.02883 = 0.02885 -0.00492 0.00053 -0.00122 O3 3 0.290936 0.247158 0.262776 11.00000 0.03758 0.03165 = 0.03035 0.00034 0.00065 0.00202 O4 3 0.385732 0.110627 0.225648 11.00000 0.04504 0.03010 = 0.02227 0.00047 0.00486 0.00209 FE1 4 0.631571 0.424795 0.405832 11.00000 0.04166 0.02286 = 0.01784 0.00099 0.00208 0.00437 B1 5 0.527147 0.159203 0.445263 11.00000 0.04117 0.03069 = 0.01402 0.00512 0.00084 0.00290 B2 5 0.348552 0.256104 0.225952 11.00000 0.03445 0.03146 = 0.02426 -0.00820 -0.00127 0.00010 HKLF 4 REM Test in Pbcn REM R1 = 0.0905 for 2254 Fo > 4sig(Fo) and 0.1451 for all 3366 data REM 226 parameters refined using 0 restraints END WGHT 0.0000 18.2477 REM Highest difference peak 0.546, deepest hole -0.476, 1-sigma level 0.109 Q1 1 0.5883 0.3692 0.3923 11.00000 0.05 0.55 Q2 1 0.7003 0.2965 0.4961 11.00000 0.05 0.52 Q3 1 0.3958 -0.0552 0.4019 11.00000 0.05 0.45 Q4 1 0.6036 0.2776 0.3595 11.00000 0.05 0.42 Q5 1 0.3647 0.4522 0.3386 11.00000 0.05 0.40 Q6 1 0.4449 -0.1625 0.4790 11.00000 0.05 0.40 Q7 1 0.6375 0.6721 0.3360 11.00000 0.05 0.39 Q8 1 0.3298 -0.0849 0.4087 11.00000 0.05 0.39 Q9 1 0.2979 0.1461 0.3277 11.00000 0.05 0.38 Q10 1 0.5788 0.1610 0.4798 11.00000 0.05 0.37