TITL 92SRC163 CELL 0.71069 10.5430 16.3150 18.8950 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0007 0.0008 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O W AS I UNIT 112 80 4 12 4 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 4 1 OMIT 1 3 0 OMIT 1 3 2 OMIT 0 1 3 OMIT 1 1 2 OMIT 0 2 2 OMIT 0 3 2 TWIN EADP C10 C9 EADP C8 C7 EADP C14 C13 EADP C20 C19 EADP C18 C12 shel 7 0.84 FMAP 2 3 53 PLAN 40 ACTA BOND $H L.S. 10 WGHT 0.000000 BASF 0.16118 FVAR 0.55438 W1 5 0.051636 0.074553 0.985576 11.00000 0.01813 0.02085 = 0.01792 -0.00140 -0.00057 0.00001 AS1 6 -0.151597 -0.018312 0.976239 11.00000 0.01779 0.02223 = 0.01947 -0.00236 -0.00110 0.00019 I1 7 0.097278 -0.030807 1.102790 11.00000 0.02914 0.03083 = 0.02780 0.00536 -0.00490 0.00232 I2 7 0.234454 0.182085 1.043978 11.00000 0.03065 0.02889 = 0.03750 -0.00419 -0.00612 -0.00797 O1 4 0.025132 0.236859 0.896566 11.00000 0.02803 0.03765 = 0.04464 0.01294 0.00624 0.00349 O2 4 0.312592 -0.004682 0.939742 11.00000 0.03291 0.03715 = 0.04824 -0.00507 0.00545 0.01034 O3 4 0.026251 0.019612 0.826744 11.00000 0.05593 0.06231 = 0.01121 -0.00352 0.01078 -0.01846 N1 3 -0.078567 0.137914 1.054886 11.00000 0.03727 0.01974 = 0.02853 -0.00440 0.00264 -0.00128 C1 1 -0.257286 -0.063637 1.111269 11.00000 0.02884 0.05022 = 0.03822 0.00038 -0.00288 0.00840 AFIX 43 H1 2 -0.185171 -0.096132 1.115282 11.00000 -1.20000 AFIX 0 C2 1 -0.349412 -0.062999 1.166014 11.00000 0.02959 0.05401 = 0.02129 0.01906 0.01259 0.00051 AFIX 43 H2 2 -0.338447 -0.095287 1.206112 11.00000 -1.20000 AFIX 0 C3 1 -0.459285 -0.012238 1.158953 11.00000 0.02563 0.05763 = 0.03208 -0.02356 0.00560 -0.01003 AFIX 43 H3 2 -0.521822 -0.012391 1.193665 11.00000 -1.20000 AFIX 0 C4 1 -0.471310 0.037292 1.099538 11.00000 0.03833 0.06836 = 0.02231 0.01077 0.00586 0.00768 AFIX 43 H4 2 -0.539789 0.072893 1.095340 11.00000 -1.20000 AFIX 0 C5 1 -0.381294 0.033356 1.046944 11.00000 0.02826 0.03415 = 0.02056 0.01615 -0.00065 -0.00181 AFIX 43 H5 2 -0.392425 0.065016 1.006488 11.00000 -1.20000 AFIX 0 C6 1 -0.275674 -0.015508 1.051882 11.00000 0.01596 0.02521 = 0.01280 0.00547 -0.00110 -0.01086 C7 1 -0.008135 -0.160566 0.938950 11.00000 0.03302 0.03054 = 0.03091 -0.01996 0.00699 0.00410 AFIX 43 H7 2 0.058483 -0.123982 0.932391 11.00000 -1.20000 AFIX 0 C8 1 0.008021 -0.248166 0.926589 11.00000 0.03302 0.03054 = 0.03091 -0.01996 0.00699 0.00410 AFIX 43 H8 2 0.084374 -0.267865 0.908751 11.00000 -1.20000 AFIX 0 C9 1 -0.087405 -0.300805 0.940931 11.00000 0.05311 0.01040 = 0.03332 0.00220 0.00651 -0.00195 AFIX 43 H9 2 -0.073787 -0.356778 0.935550 11.00000 -1.20000 AFIX 0 C10 1 -0.199533 -0.274794 0.962398 11.00000 0.05311 0.01040 = 0.03332 0.00220 0.00651 -0.00195 AFIX 43 H10 2 -0.264502 -0.312510 0.969313 11.00000 -1.20000 AFIX 0 C11 1 -0.223307 -0.188986 0.975351 11.00000 0.06173 0.00774 = 0.03647 -0.00165 0.01350 -0.01167 AFIX 43 H11 2 -0.300934 -0.171026 0.992844 11.00000 -1.20000 AFIX 0 C12 1 -0.125756 -0.134146 0.960691 11.00000 0.02723 0.02048 = 0.02801 -0.00825 -0.00181 -0.00594 C13 1 -0.314913 -0.041929 0.855533 11.00000 0.03599 0.03073 = 0.03954 -0.01515 -0.01736 -0.00286 AFIX 43 H13 2 -0.304558 -0.097728 0.863770 11.00000 -1.20000 AFIX 0 C14 1 -0.395219 -0.013682 0.797399 11.00000 0.03599 0.03073 = 0.03954 -0.01515 -0.01736 -0.00286 AFIX 43 H14 2 -0.436132 -0.051370 0.768374 11.00000 -1.20000 AFIX 0 C15 1 -0.410057 0.070057 0.785766 11.00000 0.03140 0.05965 = 0.03522 0.01215 -0.00141 0.00296 AFIX 43 H15 2 -0.461736 0.089371 0.749532 11.00000 -1.20000 AFIX 0 C16 1 -0.347524 0.122173 0.828423 11.00000 0.02114 0.04084 = 0.03942 -0.01191 -0.00509 0.01462 AFIX 43 H16 2 -0.356818 0.178097 0.820426 11.00000 -1.20000 AFIX 0 C17 1 -0.271295 0.097739 0.882714 11.00000 0.01648 0.03339 = 0.02649 -0.01616 -0.00540 -0.00324 AFIX 43 H17 2 -0.229432 0.136482 0.910242 11.00000 -1.20000 AFIX 0 C18 1 -0.256096 0.013137 0.897034 11.00000 0.02723 0.02048 = 0.02801 -0.00825 -0.00181 -0.00594 C19 1 0.034270 0.173338 0.928015 11.00000 0.03222 0.03338 = 0.01503 0.00022 0.00591 0.00914 C20 1 0.214354 0.022913 0.956153 11.00000 0.03222 0.03338 = 0.01503 0.00022 0.00591 0.00914 C21 1 0.034307 0.043327 0.886025 11.00000 0.01356 0.03566 = 0.03665 0.00314 0.00656 -0.00032 C22 1 -0.130382 0.173186 1.097220 11.00000 0.03247 0.02625 = 0.01361 -0.00958 -0.00286 -0.00194 C23 1 -0.262808 0.186581 1.204685 11.00000 0.03722 0.03533 = 0.04182 -0.00535 -0.01232 -0.02241 AFIX 43 H23 2 -0.277893 0.130505 1.201987 11.00000 -1.20000 AFIX 0 C24 1 -0.315619 0.229355 1.258581 11.00000 0.03374 0.05383 = 0.01862 -0.00314 0.00660 0.00901 AFIX 43 H24 2 -0.364070 0.203115 1.292908 11.00000 -1.20000 AFIX 0 C25 1 -0.295978 0.311552 1.261191 11.00000 0.05404 0.05545 = 0.02618 -0.00207 0.00477 0.02160 AFIX 43 H25 2 -0.333462 0.342277 1.296986 11.00000 -1.20000 AFIX 0 C26 1 -0.221393 0.349887 1.211585 11.00000 0.04338 0.03193 = 0.04802 -0.02308 -0.00831 -0.00266 AFIX 43 H26 2 -0.206583 0.405863 1.215855 11.00000 -1.20000 AFIX 0 C27 1 -0.167072 0.307471 1.154923 11.00000 0.02789 0.01697 = 0.02450 0.00322 -0.01083 -0.00064 AFIX 43 H27 2 -0.120156 0.334208 1.120220 11.00000 -1.20000 AFIX 0 C28 1 -0.186886 0.222857 1.153107 11.00000 0.01892 0.03487 = 0.01346 -0.00391 -0.00237 0.01020 HKLF 3 REM 92SRC163 REM R1 = 0.0438 for 3709 Fo > 4sig(Fo) and 0.0583 for all 5646 data REM 296 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 2.737, deepest hole -0.987, 1-sigma level 0.212 Q1 1 -0.6525 0.1784 1.2541 11.00000 0.05 2.74 Q2 1 -0.4189 0.2821 0.6937 11.00000 0.05 2.21 Q3 1 -0.0212 -0.2590 1.1542 11.00000 0.05 1.91 Q4 1 -0.7137 -0.1363 0.7625 11.00000 0.05 1.67 Q5 1 0.0487 0.0766 1.0424 11.00000 0.05 0.94 Q6 1 0.0480 -0.2232 0.9825 11.00000 0.05 0.83 Q7 1 -0.1546 0.0808 0.9874 11.00000 0.05 0.80 Q8 1 -0.1424 0.1782 0.9824 11.00000 0.05 0.75 Q9 1 -0.0555 0.0751 1.0172 11.00000 0.05 0.75 Q10 1 -0.1947 -0.0185 0.9303 11.00000 0.05 0.73 Q11 1 0.1780 -0.0750 1.1479 11.00000 0.05 0.73 Q12 1 0.1858 0.0161 1.1023 11.00000 0.05 0.72 Q13 1 -0.1418 0.1769 1.0509 11.00000 0.05 0.70 Q14 1 -0.0495 0.0225 0.9815 11.00000 0.05 0.70 Q15 1 -0.2637 -0.1603 1.0740 11.00000 0.05 0.69 Q16 1 0.2551 -0.0229 0.9839 11.00000 0.05 0.69 Q17 1 -0.4411 -0.2722 0.9544 11.00000 0.05 0.68 Q18 1 0.0514 -0.0172 0.9804 11.00000 0.05 0.68 Q19 1 -0.4331 -0.1197 0.6909 11.00000 0.05 0.68 Q20 1 -0.0664 0.0761 0.9505 11.00000 0.05 0.68 Q21 1 -0.2261 -0.0017 1.2183 11.00000 0.05 0.65 Q22 1 0.1526 0.0672 1.0215 11.00000 0.05 0.64 Q23 1 -0.4081 0.2863 1.2796 11.00000 0.05 0.62 Q24 1 -0.3833 -0.1128 1.0202 11.00000 0.05 0.61 Q25 1 -0.4221 -0.0855 0.6943 11.00000 0.05 0.61 Q26 1 0.0525 0.0024 1.0372 11.00000 0.05 0.61 Q27 1 0.1330 0.0222 0.9770 11.00000 0.05 0.60 Q28 1 0.0450 -0.1382 0.9847 11.00000 0.05 0.60 Q29 1 -0.3472 0.3872 1.2350 11.00000 0.05 0.60 Q30 1 -0.0578 -0.2949 0.9218 11.00000 0.05 0.60 Q31 1 0.3340 0.1943 0.9959 11.00000 0.05 0.59 Q32 1 -0.0158 -0.0343 1.0999 11.00000 0.05 0.58 Q33 1 0.0961 0.0221 1.0390 11.00000 0.05 0.58 Q34 1 -0.3381 0.2785 1.2410 11.00000 0.05 0.57 Q35 1 0.2465 0.2610 1.0817 11.00000 0.05 0.57 Q36 1 -0.0180 -0.2582 0.8794 11.00000 0.05 0.56 Q37 1 -0.1916 -0.1395 0.9362 11.00000 0.05 0.56 Q38 1 -0.0834 -0.1401 0.9471 11.00000 0.05 0.56 Q39 1 -0.0933 0.4217 1.1613 11.00000 0.05 0.56 Q40 1 -0.0436 -0.3960 0.9178 11.00000 0.05 0.55