TITL s92 in P2(1)/n CELL 0.71069 11.8170 5.9830 31.6890 90.000 97.340 90.000 ZERR 6.00 0.0020 0.0008 0.0100 0.000 0.038 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N S HG UNIT 84 48 12 24 6 MERG 2 FMAP 2 PLAN 10 ACTA BOND $H CONF L.S. 4 WGHT 0.042100 FVAR 0.06400 HG1 5 0.128404 0.610332 0.183009 11.00000 0.02642 0.01936 = 0.01925 0.00006 -0.00063 0.00537 HG2 5 0.000000 0.000000 0.000000 10.50000 0.02308 0.01725 = 0.01879 0.00388 0.00242 -0.00067 S1 4 0.247235 0.337128 0.218667 11.00000 0.03969 0.02551 = 0.01914 0.00019 -0.00471 0.01303 S2 4 0.353853 -0.045172 0.176545 11.00000 0.02446 0.01745 = 0.01821 0.00374 -0.00075 0.00468 S3 4 0.013481 0.891663 0.148503 11.00000 0.02943 0.02074 = 0.01570 -0.00056 0.00092 0.00627 S4 4 -0.091274 1.268132 0.192757 11.00000 0.02615 0.01858 = 0.02255 0.00225 0.00119 0.00442 S5 4 0.081515 -0.278393 0.046707 11.00000 0.01911 0.01794 = 0.02117 0.00323 -0.00014 0.00005 S6 4 -0.031884 -0.669026 0.081328 11.00000 0.02362 0.01568 = 0.01684 0.00502 0.00022 0.00228 N1 3 0.252121 0.290073 0.133769 11.00000 0.00907 0.02158 = 0.01749 0.00478 -0.00150 -0.00004 N2 3 -0.024185 0.894631 0.231233 11.00000 0.01130 0.02920 = 0.02283 -0.00292 -0.00380 0.00261 N3 3 -0.149289 -0.342647 0.042379 11.00000 0.01030 0.02272 = 0.01492 0.00181 0.00013 0.00024 C1 1 0.280651 0.211277 0.172822 11.00000 0.01996 0.01477 = 0.02223 0.00493 0.00573 -0.00033 C2 1 0.345274 -0.050845 0.121005 11.00000 0.01417 0.01660 = 0.01690 0.00015 0.00020 -0.00635 C3 1 0.383729 -0.211056 0.095243 11.00000 0.01379 0.02928 = 0.02137 0.00199 0.00520 0.00064 AFIX 43 H3 2 0.420910 -0.338210 0.106804 11.00000 -1.20000 AFIX 0 C4 1 0.365812 -0.178666 0.051716 11.00000 0.01478 0.02929 = 0.02891 -0.00352 0.00351 -0.00249 AFIX 43 H4 2 0.390318 -0.286463 0.033781 11.00000 -1.20000 AFIX 0 C5 1 0.311948 0.011801 0.034436 11.00000 0.02395 0.04785 = 0.01372 0.00783 0.00300 -0.00821 AFIX 43 H5 2 0.301607 0.029293 0.005034 11.00000 -1.20000 AFIX 0 C6 1 0.272964 0.177136 0.059519 11.00000 0.01544 0.02375 = 0.01821 0.00272 -0.00183 -0.00936 AFIX 43 H6 2 0.238077 0.305447 0.047468 11.00000 -1.20000 AFIX 0 C7 1 0.288211 0.143867 0.104831 11.00000 0.01506 0.02738 = 0.01569 0.00508 -0.00013 -0.00564 C8 1 -0.028019 0.998220 0.194819 11.00000 0.02312 0.01668 = 0.02452 0.00411 0.00176 0.00690 C9 1 -0.106093 1.242815 0.246477 11.00000 0.01284 0.02100 = 0.01633 -0.00311 -0.00209 0.00305 C10 1 -0.154627 1.395193 0.272255 11.00000 0.01770 0.02129 = 0.03396 -0.01139 -0.00481 -0.00062 AFIX 43 H10 2 -0.179392 1.535375 0.262306 11.00000 -1.20000 AFIX 0 C11 1 -0.164091 1.326313 0.313770 11.00000 0.02100 0.03132 = 0.02562 -0.01566 0.00490 0.00287 AFIX 43 H11 2 -0.197254 1.422677 0.331680 11.00000 -1.20000 AFIX 0 C12 1 -0.126290 1.122094 0.329002 11.00000 0.01975 0.04354 = 0.01229 -0.00145 0.00028 -0.00324 AFIX 43 H12 2 -0.133991 1.083593 0.356925 11.00000 -1.20000 AFIX 0 C13 1 -0.077067 0.972352 0.303839 11.00000 0.02177 0.02989 = 0.02420 0.00375 -0.00720 -0.00038 AFIX 43 H13 2 -0.050890 0.834503 0.314583 11.00000 -1.20000 AFIX 0 C14 1 -0.067047 1.033119 0.260903 11.00000 0.01005 0.02544 = 0.01933 -0.00387 -0.00456 -0.00512 C15 1 -0.044107 -0.413526 0.054472 11.00000 0.04251 0.01353 = 0.00996 -0.00005 0.00783 0.00277 C16 1 -0.181132 -0.688373 0.075283 11.00000 0.02035 0.02216 = 0.00547 -0.00515 -0.00186 -0.00231 C17 1 -0.249570 -0.854228 0.087740 11.00000 0.03209 0.01972 = 0.00969 0.00569 0.00288 0.00327 AFIX 43 H17 2 -0.217750 -0.981218 0.101419 11.00000 -1.20000 AFIX 0 C18 1 -0.365903 -0.830092 0.079719 11.00000 0.03087 0.02934 = 0.01950 -0.00232 0.00949 -0.00760 AFIX 43 H18 2 -0.412569 -0.941651 0.088440 11.00000 -1.20000 AFIX 0 C19 1 -0.414862 -0.646390 0.059255 11.00000 0.02169 0.03718 = 0.02191 -0.01219 -0.00515 -0.00401 AFIX 43 H19 2 -0.493948 -0.636847 0.053913 11.00000 -1.20000 AFIX 0 C20 1 -0.346685 -0.468212 0.045874 11.00000 0.02677 0.02087 = 0.02351 -0.00113 0.00204 0.00880 AFIX 43 H20 2 -0.378887 -0.340441 0.032614 11.00000 -1.20000 AFIX 0 C21 1 -0.227552 -0.499084 0.054108 11.00000 0.02374 0.02384 = 0.01498 -0.00723 0.00596 -0.00144 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0459 for 2601 Fo > 4sig(Fo) and 0.0638 for all 3319 data REM 286 parameters refined using 0 restraints END WGHT 0.0421 0.0000 REM Highest difference peak 2.077, deepest hole -1.572, 1-sigma level 0.273 Q1 1 0.2477 0.5033 0.1365 11.00000 0.05 2.08 Q2 1 -0.0822 0.0129 0.0086 11.00000 0.05 1.75 Q3 1 0.4570 -0.3961 0.0417 11.00000 0.05 1.54 Q4 1 0.0534 0.5689 0.1914 11.00000 0.05 1.32 Q5 1 0.2143 0.6091 0.1752 11.00000 0.05 1.31 Q6 1 0.0838 -0.0676 0.0322 11.00000 0.05 1.17 Q7 1 0.0600 -0.0954 0.0254 11.00000 0.05 1.14 Q8 1 0.1109 -0.0077 0.0418 11.00000 0.05 1.14 Q9 1 0.0653 0.0961 0.0291 11.00000 0.05 1.13 Q10 1 0.2557 -0.2929 0.1399 11.00000 0.05 1.10