TITL 2009src0112 in P2(1)/n CELL 0.71073 10.5278 5.3937 27.1476 90.000 94.292 90.000 ZERR 4.00 0.0005 0.0002 0.0014 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 64 92 16 4 MERG 2 OMIT -3.00 55.00 OMIT 11 0 11 SHEL 7 0.77 DFIX 0.89 0.02 N3 H3a N3 H3b EQIV_$1 x-1, y+1, z HTAB N3 O12_$1 FMAP 2 PLAN 10 SIZE 0.05 0.15 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.031500 2.232700 FVAR 0.59916 0.54569 PART 1 C14A 1 0.696347 -0.281758 0.078388 21.00000 0.01760 0.04099 = 0.03201 0.00396 0.00236 -0.00162 C15A 1 0.834727 -0.350882 0.074718 21.00000 0.03128 0.03890 = 0.02930 0.00227 0.00521 0.00580 AFIX 23 H15A 2 0.843071 -0.533484 0.073159 21.00000 -1.20000 H15B 2 0.886124 -0.291490 0.104415 21.00000 -1.20000 AFIX 0 C16A 1 0.884323 -0.234140 0.028351 21.00000 0.03289 0.04004 = 0.04716 0.00075 0.01624 0.00224 AFIX 23 H16A 2 0.879603 -0.051302 0.030847 21.00000 -1.20000 H16B 2 0.974767 -0.280430 0.026286 21.00000 -1.20000 AFIX 0 C17A 1 0.807676 -0.318904 -0.018139 21.00000 0.03954 0.04993 = 0.02514 0.00584 0.00870 0.00677 AFIX 23 H17A 2 0.818740 -0.499716 -0.022404 21.00000 -1.20000 H17B 2 0.839344 -0.234451 -0.047192 21.00000 -1.20000 AFIX 0 C18A 1 0.664861 -0.259388 -0.015069 21.00000 0.03923 0.04865 = 0.02653 0.00498 0.00485 0.00484 AFIX 23 H18A 2 0.652715 -0.077387 -0.015936 21.00000 -1.20000 H18B 2 0.615665 -0.330721 -0.044193 21.00000 -1.20000 AFIX 0 C19A 1 0.613346 -0.363502 0.032240 21.00000 0.02625 0.04593 = 0.02923 0.01188 0.00255 -0.00179 AFIX 23 H19A 2 0.524982 -0.304670 0.034733 21.00000 -1.20000 H19B 2 0.611608 -0.546828 0.030529 21.00000 -1.20000 AFIX 0 PART 2 C14B 1 0.662278 -0.331531 0.063166 -21.00000 0.01036 0.02768 = 0.03126 0.00627 0.00299 0.00275 C15B 1 0.758062 -0.119759 0.069398 -21.00000 0.03850 0.01717 = 0.03231 -0.00089 0.00585 -0.00501 AFIX 23 H15C 2 0.830122 -0.171431 0.092654 -21.00000 -1.20000 H15D 2 0.716745 0.025102 0.083890 -21.00000 -1.20000 AFIX 0 C16B 1 0.809623 -0.043140 0.019767 -21.00000 0.03876 0.02797 = 0.03523 0.00378 0.01445 -0.00391 AFIX 23 H16C 2 0.739445 0.027952 -0.002115 -21.00000 -1.20000 H16D 2 0.875569 0.086396 0.025823 -21.00000 -1.20000 AFIX 0 C17B 1 0.866649 -0.263724 -0.005757 -21.00000 0.03042 0.04096 = 0.03233 -0.01029 0.01006 -0.00287 AFIX 23 H17C 2 0.943914 -0.320716 0.014060 -21.00000 -1.20000 H17D 2 0.892260 -0.211742 -0.038557 -21.00000 -1.20000 AFIX 0 C18B 1 0.771588 -0.477977 -0.012181 -21.00000 0.02639 0.03632 = 0.03517 -0.01292 0.00651 -0.00113 AFIX 23 H18C 2 0.698260 -0.426796 -0.034861 -21.00000 -1.20000 H18D 2 0.812967 -0.621517 -0.027120 -21.00000 -1.20000 AFIX 0 C19B 1 0.724401 -0.554078 0.037337 -21.00000 0.03064 0.01956 = 0.03618 -0.00454 0.00401 -0.00147 AFIX 23 H19C 2 0.796824 -0.618065 0.059032 -21.00000 -1.20000 H19D 2 0.661168 -0.689157 0.032087 -21.00000 -1.20000 AFIX 0 MOLE 1 PART 0 C2 1 -0.017590 0.112298 0.168173 11.00000 0.03254 0.03415 = 0.04730 -0.00337 0.01237 0.00161 AFIX 43 H2 2 -0.057283 0.257315 0.154418 11.00000 -1.20000 AFIX 0 C3 1 -0.087703 -0.038329 0.196842 11.00000 0.02699 0.03860 = 0.03224 -0.00757 0.00821 -0.00228 C4 1 -0.029407 -0.253289 0.214007 11.00000 0.03613 0.04217 = 0.05546 0.00987 0.02030 0.00151 AFIX 43 H4 2 -0.075067 -0.367449 0.232641 11.00000 -1.20000 AFIX 0 C5 1 0.095130 -0.304544 0.204357 11.00000 0.03445 0.03886 = 0.05517 0.00462 0.01732 0.00362 AFIX 43 H5 2 0.135090 -0.453136 0.216203 11.00000 -1.20000 AFIX 0 C6 1 0.160694 -0.136710 0.177248 11.00000 0.02818 0.03242 = 0.03931 -0.01079 0.01224 -0.00312 C8 1 0.352840 -0.392823 0.186113 11.00000 0.02957 0.06232 = 0.03312 0.00592 0.01084 0.00548 AFIX 23 H8A 2 0.323145 -0.530221 0.163972 11.00000 -1.20000 H8B 2 0.329177 -0.432464 0.219837 11.00000 -1.20000 AFIX 0 C9 1 0.496511 -0.369824 0.186362 11.00000 0.03182 0.08795 = 0.03427 -0.01394 0.00838 0.00272 AFIX 23 H9A 2 0.527316 -0.247947 0.211784 11.00000 -1.20000 H9B 2 0.536220 -0.531884 0.195086 11.00000 -1.20000 AFIX 0 C11 1 0.472097 -0.063413 0.121344 11.00000 0.04944 0.03136 = 0.12154 0.00653 0.05235 0.00548 AFIX 23 H11A 2 0.495248 -0.025232 0.087488 11.00000 -1.20000 H11B 2 0.501315 0.075540 0.143168 11.00000 -1.20000 AFIX 0 C12 1 0.328426 -0.090007 0.121428 11.00000 0.04319 0.03331 = 0.06658 0.01245 0.03190 0.01083 AFIX 23 H12A 2 0.287508 0.070197 0.112095 11.00000 -1.20000 H12B 2 0.298300 -0.215032 0.096531 11.00000 -1.20000 AFIX 0 C13 1 0.634226 -0.405436 0.118970 11.00000 0.03694 0.03003 = 0.05431 0.00421 0.02003 0.00120 N1 3 0.103991 0.066582 0.158421 11.00000 0.03843 0.03230 = 0.05788 -0.00437 0.02177 -0.00115 N3 3 -0.209716 0.030005 0.209774 11.00000 0.02631 0.04816 = 0.04272 0.00572 0.00865 0.00342 N7 3 0.291128 -0.164690 0.169514 11.00000 0.02787 0.03819 = 0.04555 -0.00929 0.01451 -0.00270 N10 3 0.534688 -0.291141 0.138458 11.00000 0.03382 0.03638 = 0.05703 -0.00404 0.02000 -0.00004 O12 4 0.685284 -0.588433 0.138631 11.00000 0.04215 0.04175 = 0.04384 0.00969 0.01483 0.00667 H3A 2 -0.247124 0.140134 0.189034 11.00000 0.04207 H3B 2 -0.255130 -0.100936 0.219502 11.00000 0.05507 HKLF 4 REM 2009src0112 in P2(1)/n REM R1 = 0.0782 for 2524 Fo > 4sig(Fo) and 0.1102 for all 3462 data REM 253 parameters refined using 2 restraints END WGHT 0.0315 2.2329 REM Highest difference peak 0.313, deepest hole -0.281, 1-sigma level 0.050 Q1 1 0.6792 -0.0748 0.0818 11.00000 0.05 0.31 Q2 1 0.5758 -0.2159 0.0370 11.00000 0.05 0.25 Q3 1 0.3979 -0.0913 0.1219 11.00000 0.05 0.21 Q4 1 0.4750 -0.0377 0.1363 11.00000 0.05 0.21 Q5 1 0.0280 -0.3032 0.1988 11.00000 0.05 0.21 Q6 1 -0.0717 0.0451 0.1793 11.00000 0.05 0.20 Q7 1 -0.0508 -0.1478 0.1914 11.00000 0.05 0.18 Q8 1 -0.0474 -0.2953 0.2523 11.00000 0.05 0.18 Q9 1 -0.0269 -0.3011 0.1714 11.00000 0.05 0.18 Q10 1 0.7937 -0.7337 0.0954 11.00000 0.05 0.17