TITL 03SRC661 in P-1 CELL 0.71073 9.2690 9.9893 14.5557 106.773 92.343 116.871 ZERR 1.00 0.0003 0.0003 0.0006 0.002 0.002 0.002 LATT 1 SFAC C H B F N UNIT 21 35 1 4 2 MERG 2 OMIT -3.00 55.00 OMIT 6 -6 3 OMIT 6 0 3 OMIT 0 0 10 SHEL 7 0.77 FMAP 2 PLAN 2 SIZE 0.04 0.18 0.40 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.103500 0.102900 EXTI 0.124556 FVAR 1.38066 C1 1 0.682897 0.051537 0.382295 10.50000 0.02503 0.02775 = 0.01916 0.00304 0.00159 0.00972 AFIX 43 H1 2 0.797067 0.117937 0.386080 10.50000 -1.20000 AFIX 0 C2 1 0.418054 -0.030773 0.377047 10.50000 0.02628 0.02518 = 0.01465 0.00244 0.00190 0.00959 C3 1 0.262643 -0.044085 0.378640 10.50000 0.03159 0.03322 = 0.02021 0.00705 0.00672 0.01697 AFIX 43 H3 2 0.243768 0.043348 0.383383 10.50000 -1.20000 AFIX 0 C4 1 0.136733 -0.191956 0.372925 10.50000 0.02675 0.04131 = 0.02398 0.00731 0.00584 0.01315 AFIX 43 H4 2 0.028274 -0.206379 0.373716 10.50000 -1.20000 AFIX 0 C5 1 0.164171 -0.321166 0.366004 10.50000 0.02946 0.03325 = 0.02551 0.00888 0.00370 0.00747 AFIX 43 H5 2 0.074199 -0.420129 0.363128 10.50000 -1.20000 AFIX 0 C6 1 0.318508 -0.308478 0.363253 10.50000 0.03427 0.02512 = 0.02191 0.00436 0.00144 0.01061 AFIX 43 H6 2 0.337046 -0.396330 0.357655 10.50000 -1.20000 AFIX 0 C7 1 0.445533 -0.159438 0.369158 10.50000 0.02562 0.02706 = 0.01482 0.00364 0.00074 0.01125 C8 1 0.600946 0.260662 0.392284 10.50000 0.03590 0.02148 = 0.02330 0.00454 0.00583 0.01205 AFIX 23 H8A 2 0.720028 0.337885 0.416863 10.50000 -1.20000 H8B 2 0.539617 0.293886 0.439702 10.50000 -1.20000 AFIX 0 C9 1 0.546389 0.263910 0.293432 10.50000 0.03496 0.02694 = 0.02796 0.00899 0.00758 0.01416 AFIX 23 H9A 2 0.545596 0.365839 0.303243 10.50000 -1.20000 H9B 2 0.432088 0.175778 0.264824 10.50000 -1.20000 AFIX 0 C10 1 0.657065 0.247341 0.221281 10.50000 0.03189 0.03534 = 0.02578 0.00965 0.00478 0.01406 AFIX 23 H10A 2 0.770245 0.338389 0.248443 10.50000 -1.20000 H10B 2 0.662187 0.147995 0.213896 10.50000 -1.20000 AFIX 0 C11 1 0.597605 0.242726 0.120909 10.50000 0.03317 0.02973 = 0.02564 0.00712 0.00276 0.01281 AFIX 23 H11A 2 0.583245 0.337541 0.128867 10.50000 -1.20000 H11B 2 0.488459 0.146402 0.091306 10.50000 -1.20000 AFIX 0 C12 1 0.715932 0.240271 0.051402 10.50000 0.03742 0.03779 = 0.02555 0.00735 0.00373 0.01735 AFIX 23 H12A 2 0.825264 0.336064 0.081609 10.50000 -1.20000 H12B 2 0.729576 0.145061 0.043398 10.50000 -1.20000 AFIX 0 C13 1 0.659963 0.236999 -0.049283 10.50000 0.04299 0.03526 = 0.02329 0.00473 0.00259 0.01784 AFIX 23 H13A 2 0.554107 0.137814 -0.081594 10.50000 -1.20000 H13B 2 0.640271 0.328796 -0.041511 10.50000 -1.20000 AFIX 0 C14 1 0.785002 0.244378 -0.114257 10.50000 0.05957 0.06646 = 0.02487 0.01277 0.01057 0.03412 AFIX 137 H14A 2 0.892307 0.338236 -0.080599 10.50000 -1.50000 H14B 2 0.748205 0.252272 -0.175621 10.50000 -1.50000 H14C 2 0.795367 0.147398 -0.128576 10.50000 -1.50000 AFIX 0 C15 1 0.701315 -0.195512 0.368421 10.50000 0.03079 0.02837 = 0.02659 0.00249 -0.00130 0.01623 AFIX 23 H15A 2 0.656267 -0.265816 0.407678 10.50000 -1.20000 H15B 2 0.819883 -0.121667 0.397515 10.50000 -1.20000 AFIX 0 C16 1 0.683675 -0.297330 0.263709 10.50000 0.03066 0.02831 = 0.02923 0.00063 0.00001 0.01437 AFIX 23 H16A 2 0.564761 -0.370135 0.235133 10.50000 -1.20000 H16B 2 0.735665 -0.364299 0.265364 10.50000 -1.20000 AFIX 0 C17 1 0.759926 -0.203096 0.196701 10.50000 0.03827 0.02966 = 0.02722 -0.00007 -0.00008 0.01615 AFIX 23 H17A 2 0.878121 -0.127355 0.225849 10.50000 -1.20000 H17B 2 0.704674 -0.139902 0.191949 10.50000 -1.20000 AFIX 0 C18 1 0.744667 -0.310894 0.094173 10.50000 0.03438 0.03070 = 0.02865 -0.00175 0.00158 0.01340 AFIX 23 H18A 2 0.802707 -0.371594 0.099264 10.50000 -1.20000 H18B 2 0.626579 -0.389087 0.066455 10.50000 -1.20000 AFIX 0 C19 1 0.814243 -0.222133 0.024064 10.50000 0.03549 0.03281 = 0.02859 0.00140 0.00047 0.01470 AFIX 23 H19A 2 0.932771 -0.145082 0.051206 10.50000 -1.20000 H19B 2 0.757322 -0.160246 0.019583 10.50000 -1.20000 AFIX 0 C20 1 0.796276 -0.331355 -0.079023 10.50000 0.04134 0.03786 = 0.02994 -0.00054 0.00443 0.00919 AFIX 23 H20A 2 0.853927 -0.392660 -0.074660 10.50000 -1.20000 H20B 2 0.677834 -0.408891 -0.106056 10.50000 -1.20000 AFIX 0 C21 1 0.865108 -0.241919 -0.149153 10.50000 0.05448 0.05327 = 0.03262 0.00576 0.00554 0.01851 AFIX 137 H21A 2 0.808753 -0.180810 -0.153978 10.50000 -1.50000 H21B 2 0.847279 -0.318602 -0.213994 10.50000 -1.50000 H21C 2 0.983659 -0.168696 -0.124690 10.50000 -1.50000 AFIX 0 B1 3 0.140780 0.307129 0.446099 10.50000 0.02575 0.02813 = 0.02884 0.00724 0.00540 0.01290 N1 5 0.571391 0.099651 0.385389 10.50000 0.02765 0.02278 = 0.01826 0.00348 0.00359 0.01018 N2 5 0.614612 -0.102087 0.373185 10.50000 0.02490 0.02638 = 0.01930 0.00195 0.00045 0.01102 F1 4 0.059493 0.141568 0.426770 10.50000 0.03418 0.02641 = 0.04726 0.00244 -0.00067 0.01331 F2 4 0.284659 0.352280 0.409275 10.50000 0.03463 0.06267 = 0.05071 0.01958 0.01901 0.02110 F3 4 0.034939 0.345549 0.403279 10.50000 0.03704 0.04619 = 0.05396 0.02513 0.00455 0.02014 F4 4 0.180083 0.384491 0.546898 10.50000 0.04266 0.03184 = 0.02983 0.00590 0.00408 0.01359 HKLF 4 REM 03SRC661 in P-1 REM R1 = 0.0742 for 3603 Fo > 4sig(Fo) and 0.1024 for all 5113 data REM 256 parameters refined using 0 restraints END WGHT 0.1038 0.1020 REM Highest difference peak 0.207, deepest hole -0.202, 1-sigma level 0.041 Q1 1 0.0203 0.2266 0.4049 11.00000 0.05 0.21 Q2 1 0.5870 0.1743 0.3816 11.00000 0.05 0.18