TITL 2008src0076 in P2(1)2(1)2(1) CELL 0.71073 9.7751 12.8596 16.8243 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H B N O F UNIT 88 100 4 8 4 16 MERG 4 OMIT -3.00 55.00 OMIT 1 0 3 SHEL 7 0.77 dfix 31 0.015 B1 F1 B1 F2 B1 F3 B1 F4 B11 F11 B11 F12 B11 F13 B11 F14 dang 31.6332 0.015 f1 f2 f1 f3 f1 f4 f2 f4 f3 f4 dang 31.6332 0.015 f11 f12 f11 f13 f11 f14 f12 f14 f13 f14 DFIX 31 0.015 B21 F21 B21 F22 B21 F24 B21 F23 DANG 31.6332 0.015 F21 F22 F21 F24 F21 F23 F22 F23 F24 F23 F22 F24 EADP B1 B11 B21 EADP F1 F11 F21 DELU 0.02 B1 > F24 SIMU 0.02 B1 > F24 sump 1 0.0000001 1 2 1 4 1 5 FMAP 2 PLAN 5 SIZE 0.17 0.24 0.28 ACTA BOND $H L.S. 35 TEMP -153.00 WGHT 0.051100 0.528600 FVAR 0.92914 0.66896 1.37476 0.15645 0.17458 MOLE 1 C1 1 0.329790 0.818863 0.956712 11.00000 0.02778 0.01913 = 0.02220 -0.00125 0.00043 -0.00190 C2 1 0.477906 0.820902 0.930614 11.00000 0.02923 0.02184 = 0.01628 0.00278 0.00234 0.00538 AFIX 13 H2 2 0.518083 0.749519 0.933935 11.00000 -1.20000 AFIX 0 C3 1 0.322240 0.884156 0.824699 11.00000 0.01874 0.02192 = 0.02254 0.00066 0.00076 0.00200 C4 1 0.271625 0.817145 0.755857 11.00000 0.02631 0.03085 = 0.02742 -0.00592 -0.00165 -0.00021 AFIX 137 H4A 2 0.296008 0.744339 0.765626 11.00000 -1.50000 H4B 2 0.314359 0.840625 0.706315 11.00000 -1.50000 H4C 2 0.172005 0.823438 0.751420 11.00000 -1.50000 AFIX 0 C5 1 0.313382 0.999619 0.804925 11.00000 0.02552 0.02295 = 0.02603 0.00260 -0.00213 0.00366 AFIX 137 H5A 2 0.220219 1.016519 0.787716 11.00000 -1.50000 H5B 2 0.377904 1.016011 0.762139 11.00000 -1.50000 H5C 2 0.336328 1.040570 0.852206 11.00000 -1.50000 AFIX 0 C6 1 0.105858 0.879065 0.909529 11.00000 0.02079 0.03838 = 0.03793 0.00149 0.00503 0.00050 AFIX 137 H6A 2 0.081226 0.867846 0.965338 11.00000 -1.50000 H6B 2 0.052227 0.832215 0.875771 11.00000 -1.50000 H6C 2 0.086442 0.951324 0.894857 11.00000 -1.50000 AFIX 0 C7 1 0.561918 0.897228 0.981862 11.00000 0.02187 0.03500 = 0.02373 -0.00228 -0.00157 0.00553 AFIX 23 H7A 2 0.561752 0.872227 1.037516 11.00000 -1.20000 H7B 2 0.657844 0.896763 0.962990 11.00000 -1.20000 AFIX 0 C8 1 0.509586 1.007712 0.980336 11.00000 0.02488 0.02842 = 0.02013 -0.00234 -0.00355 -0.00257 C9 1 0.576892 1.082948 0.935895 11.00000 0.02736 0.04254 = 0.03057 -0.00093 0.00081 -0.01301 AFIX 43 H9 2 0.659549 1.065634 0.909307 11.00000 -1.20000 AFIX 0 C10 1 0.524912 1.183363 0.929775 11.00000 0.05403 0.03317 = 0.03224 0.00400 -0.00816 -0.02332 AFIX 43 H10 2 0.572557 1.234002 0.899379 11.00000 -1.20000 AFIX 0 C11 1 0.404425 1.209873 0.967638 11.00000 0.06214 0.02320 = 0.02973 -0.00357 -0.01303 -0.00290 AFIX 43 H11 2 0.367783 1.277936 0.962285 11.00000 -1.20000 AFIX 0 C12 1 0.337679 1.136304 1.013423 11.00000 0.04194 0.03002 = 0.02954 -0.00625 -0.00052 0.00470 AFIX 43 H12 2 0.255545 1.154315 1.040286 11.00000 -1.20000 AFIX 0 C13 1 0.390020 1.036177 1.020379 11.00000 0.03066 0.02466 = 0.02427 0.00017 0.00338 -0.00094 AFIX 43 H13 2 0.344078 0.986634 1.052658 11.00000 -1.20000 AFIX 0 C14 1 0.561083 0.843686 0.793043 11.00000 0.02622 0.01946 = 0.01920 0.00071 0.00086 0.00039 AFIX 43 H14 2 0.542767 0.871405 0.741797 11.00000 -1.20000 AFIX 0 C15 1 0.690056 0.795162 0.804696 11.00000 0.02163 0.02381 = 0.02130 0.00040 -0.00076 0.00234 AFIX 43 H15 2 0.719965 0.774417 0.856028 11.00000 -1.20000 AFIX 0 C16 1 0.768491 0.779776 0.739431 11.00000 0.02091 0.02170 = 0.02416 0.00049 -0.00235 -0.00114 AFIX 43 H16 2 0.741733 0.815427 0.692483 11.00000 -1.20000 AFIX 0 C17 1 0.889264 0.714454 0.733711 11.00000 0.01859 0.02063 = 0.02476 -0.00096 0.00148 -0.00269 C18 1 0.939767 0.657437 0.798256 11.00000 0.02256 0.02763 = 0.02246 -0.00004 0.00090 0.00029 AFIX 43 H18 2 0.900334 0.666212 0.849427 11.00000 -1.20000 AFIX 0 C19 1 1.047228 0.588118 0.787832 11.00000 0.02519 0.02900 = 0.02702 0.00240 -0.00280 0.00388 AFIX 43 H19 2 1.080902 0.549362 0.831742 11.00000 -1.20000 AFIX 0 C20 1 1.105624 0.575476 0.712850 11.00000 0.02161 0.02618 = 0.03848 -0.00280 0.00286 0.00311 AFIX 43 H20 2 1.178784 0.527757 0.705690 11.00000 -1.20000 AFIX 0 C21 1 1.057243 0.632368 0.648625 11.00000 0.02510 0.03072 = 0.02885 -0.00277 0.00526 -0.00037 AFIX 43 H21 2 1.097363 0.623478 0.597646 11.00000 -1.20000 AFIX 0 C22 1 0.950587 0.702090 0.658678 11.00000 0.02375 0.02900 = 0.02266 0.00092 0.00154 -0.00083 AFIX 43 H22 2 0.918763 0.741683 0.614739 11.00000 -1.20000 AFIX 0 N1 4 0.251840 0.857859 0.898502 11.00000 0.02142 0.02201 = 0.02465 0.00075 0.00340 0.00145 N2 4 0.465965 0.853398 0.846532 11.00000 0.02131 0.01927 = 0.01948 0.00040 0.00105 0.00441 O1 5 0.291017 0.790393 1.022575 11.00000 0.03729 0.02811 = 0.02323 0.00332 0.00648 -0.00452 MOLE 2 PART 1 B1 3 0.581353 1.014908 0.605283 21.00000 0.03841 0.03055 = 0.03397 0.01125 -0.01012 -0.00601 F1 6 0.472352 0.946593 0.617921 21.00000 0.05127 0.05017 = 0.04968 -0.00111 0.00420 -0.01533 F2 6 0.604253 1.028209 0.526005 21.00000 0.03782 0.12247 = 0.04413 0.03422 -0.00316 -0.00412 F3 6 0.694588 0.969592 0.641000 21.00000 0.05789 0.04872 = 0.09483 0.03460 -0.04146 -0.00725 F4 6 0.556595 1.106540 0.642868 21.00000 0.12787 0.02848 = 0.11119 -0.00833 -0.00120 0.00241 PART 2 same b1 > f4 B11 3 0.597612 1.011913 0.615345 41.00000 0.03841 0.03055 = 0.03397 0.01125 -0.01012 -0.00601 F11 6 0.490876 0.942043 0.615501 41.00000 0.05127 0.05017 = 0.04968 -0.00111 0.00420 -0.01533 F12 6 0.589686 1.078612 0.552985 41.00000 0.09422 0.05405 = 0.07272 0.04523 0.00815 0.00649 F13 6 0.718108 0.958498 0.603528 41.00000 0.03973 0.04346 = 0.05791 0.00127 0.01240 0.00546 F14 6 0.601006 1.065207 0.685533 41.00000 0.04819 0.05680 = 0.07998 -0.04237 0.00990 -0.01589 PART 3 same b1 > f4 B21 3 0.562542 1.014149 0.609771 51.00000 0.03841 0.03055 = 0.03397 0.01125 -0.01012 -0.00601 F21 6 0.489756 0.921830 0.615184 51.00000 0.05127 0.05017 = 0.04968 -0.00111 0.00420 -0.01533 F22 6 0.627343 1.018924 0.538106 51.00000 0.04822 0.12252 = 0.06613 0.02515 0.02940 -0.01794 F23 6 0.657157 1.016341 0.670399 51.00000 0.07367 0.05593 = 0.09281 0.01837 -0.04199 -0.00429 F24 6 0.470222 1.093165 0.618708 51.00000 0.11355 0.02979 = 0.05222 0.02104 0.01408 0.04274 HKLF 4 REM 2008src0076 in P2(1)2(1)2(1) REM R1 = 0.0418 for 2295 Fo > 4sig(Fo) and 0.0557 for all 2740 data REM 344 parameters refined using 419 restraints END WGHT 0.0508 0.5271 REM Highest difference peak 0.182, deepest hole -0.205, 1-sigma level 0.044 Q1 1 0.0463 0.9208 0.8376 11.00000 0.05 0.18 Q2 1 0.4416 1.0143 0.5949 11.00000 0.05 0.16 Q3 1 0.0694 0.8064 0.9351 11.00000 0.05 0.15 Q4 1 0.5637 0.9206 0.6102 11.00000 0.05 0.15 Q5 1 0.1158 0.9445 0.9500 11.00000 0.05 0.15