TITL s92 in P2(1)/c CELL 0.71073 11.7383 10.1001 21.5543 90.000 92.982 90.000 ZERR 8.00 0.0003 0.0002 0.0007 0.000 0.009 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 112 160 16 SIZE .05 .1 .12 TEMP 20 ACTA 50 L.S. 14 BOND FMAP 2 EQIV $1 x, -y+3/2, z+1/2 EQIV $2 -x+1, -y+1, -z HTAB HTAB O2 O2'_$1 HTAB O2' O1_$2 OMIT 0 50.2 DFIX .82 O2 H1O O2' H2O BOND $H PLAN 20 WGHT 0.031500 EXTI 0.005001 FVAR 0.23991 O1 3 0.554962 0.398398 0.147297 11.00000 0.05377 0.04718 = 0.05364 -0.00904 -0.00469 -0.00298 O2 3 0.665498 0.513995 0.288118 11.00000 0.09063 0.05313 = 0.04109 -0.00601 0.00487 0.00356 H1O 2 0.648980 0.577533 0.310093 11.00000 -1.20000 C1 1 0.651165 0.342554 0.182729 11.00000 0.05425 0.03823 = 0.03976 -0.00136 0.00153 0.00098 AFIX 13 H1 2 0.625088 0.313019 0.222911 11.00000 -1.20000 AFIX 0 C2 1 0.743626 0.446443 0.194569 11.00000 0.05019 0.04257 = 0.04199 -0.00421 -0.00259 0.00099 AFIX 13 H2 2 0.802969 0.406127 0.222109 11.00000 -1.20000 AFIX 0 C3 1 0.696080 0.565077 0.229387 11.00000 0.05838 0.04443 = 0.03898 -0.00221 0.00323 -0.00850 C4 1 0.586403 0.612272 0.196524 11.00000 0.06051 0.03855 = 0.03959 -0.00457 0.00670 -0.00119 C5 1 0.503830 0.503446 0.180523 11.00000 0.05574 0.05134 = 0.06924 -0.00939 -0.00046 0.00371 AFIX 23 H5A 2 0.474466 0.468442 0.218436 11.00000 -1.20000 H5B 2 0.440026 0.539103 0.155435 11.00000 -1.20000 AFIX 0 C6 1 0.557520 0.736578 0.185558 11.00000 0.08159 0.05311 = 0.06610 -0.00166 0.00640 0.00752 H6A 2 0.484826 0.754501 0.165597 11.00000 -1.20000 H6B 2 0.610703 0.808172 0.197087 11.00000 -1.20000 C7 1 0.800089 0.489388 0.136329 11.00000 0.05512 0.05592 = 0.05492 -0.01010 0.01020 -0.00324 AFIX 23 H7A 2 0.833618 0.412639 0.117295 11.00000 -1.20000 H7B 2 0.742555 0.525126 0.107027 11.00000 -1.20000 AFIX 0 C8 1 0.891815 0.592574 0.149079 11.00000 0.06286 0.07574 = 0.08468 -0.01262 0.01796 -0.01938 AFIX 23 H8A 2 0.953335 0.554545 0.175076 11.00000 -1.20000 H8B 2 0.922775 0.619808 0.110221 11.00000 -1.20000 AFIX 0 C9 1 0.844157 0.711863 0.181175 11.00000 0.08002 0.06556 = 0.10527 -0.02026 0.02576 -0.03013 AFIX 23 H9A 2 0.789053 0.756163 0.153229 11.00000 -1.20000 H9B 2 0.905317 0.773728 0.191767 11.00000 -1.20000 AFIX 0 C11 1 0.688886 0.224207 0.147994 11.00000 0.07456 0.04340 = 0.04502 -0.00819 0.01123 -0.00378 AFIX 13 H11 2 0.708181 0.240441 0.104960 11.00000 -1.20000 AFIX 0 C10 1 0.787072 0.670591 0.239773 11.00000 0.06411 0.06129 = 0.07685 -0.01928 0.00391 -0.01391 AFIX 23 H10A 2 0.844993 0.637720 0.269622 11.00000 -1.20000 H10B 2 0.752706 0.748050 0.257734 11.00000 -1.20000 AFIX 0 C12 1 0.755313 0.122435 0.180441 11.00000 0.09974 0.05562 = 0.07623 -0.01683 -0.01789 0.02123 C13 1 0.640520 0.087825 0.160841 11.00000 0.10683 0.04306 = 0.07107 -0.00805 0.00631 -0.00349 H13A 2 0.581538 0.083460 0.191692 11.00000 -1.20000 H13B 2 0.624842 0.029892 0.126929 11.00000 -1.20000 C14 1 0.851494 0.092855 0.209445 11.00000 0.16280 0.09879 = 0.19772 -0.04052 -0.08384 0.05203 H14A 2 0.859475 0.025805 0.233217 11.00000 -1.20000 H14B 2 0.920978 0.162864 0.207734 11.00000 -1.20000 O1' 3 0.663618 0.953900 0.017134 11.00000 0.05962 0.04882 = 0.05553 -0.00779 0.01028 -0.00649 O2' 3 0.625207 0.786199 -0.123887 11.00000 0.05401 0.04871 = 0.04992 0.00813 -0.01221 -0.01126 H2O 2 0.573368 0.731204 -0.130267 11.00000 0.07622 C1' 1 0.714764 0.985839 -0.039247 11.00000 0.04023 0.04233 = 0.05120 -0.00112 -0.00025 -0.00193 AFIX 13 H1' 2 0.654139 1.006323 -0.070763 11.00000 -1.20000 AFIX 0 C2' 1 0.782376 0.867742 -0.061624 11.00000 0.03865 0.03938 = 0.04663 -0.00051 0.00080 -0.00385 AFIX 13 H2' 2 0.812573 0.891944 -0.101620 11.00000 -1.20000 AFIX 0 C3' 1 0.703221 0.748396 -0.072851 11.00000 0.04063 0.03821 = 0.04174 0.00235 -0.00458 -0.00050 C4' 1 0.633423 0.726460 -0.017302 11.00000 0.03734 0.04179 = 0.04889 0.00489 -0.00775 -0.00406 C5' 1 0.582304 0.849861 0.007997 11.00000 0.05381 0.05177 = 0.06483 0.00144 0.01146 -0.00593 AFIX 23 H5'1 2 0.521026 0.879814 -0.020527 11.00000 -1.20000 H5'2 2 0.549662 0.829616 0.047323 11.00000 -1.20000 AFIX 0 C6' 1 0.610667 0.610133 0.006818 11.00000 0.05949 0.05511 = 0.06216 0.00922 -0.00121 -0.00657 H6C 2 0.563756 0.609606 0.041891 11.00000 -1.20000 H6D 2 0.637578 0.529213 -0.010403 11.00000 -1.20000 C7' 1 0.883572 0.831814 -0.017587 11.00000 0.04485 0.04578 = 0.07124 -0.00616 -0.00937 -0.00128 AFIX 23 H7'1 2 0.934443 0.907344 -0.013469 11.00000 -1.20000 H7'2 2 0.856108 0.812725 0.023133 11.00000 -1.20000 AFIX 0 C8' 1 0.949639 0.713752 -0.039468 11.00000 0.04736 0.05922 = 0.09297 -0.00400 -0.00359 0.00476 AFIX 23 H8'1 2 1.010902 0.693119 -0.009068 11.00000 -1.20000 H8'2 2 0.983394 0.735156 -0.078357 11.00000 -1.20000 AFIX 0 C9' 1 0.872836 0.594604 -0.048576 11.00000 0.05802 0.04907 = 0.07936 -0.00974 -0.00296 0.01196 AFIX 23 H9'1 2 0.845823 0.566822 -0.008845 11.00000 -1.20000 H9'2 2 0.915427 0.521917 -0.065496 11.00000 -1.20000 AFIX 0 C10' 1 0.771415 0.628502 -0.092768 11.00000 0.06075 0.04613 = 0.05924 -0.00631 -0.00257 0.00032 AFIX 23 H10C 2 0.720969 0.552476 -0.096034 11.00000 -1.20000 H10D 2 0.798918 0.645292 -0.133697 11.00000 -1.20000 AFIX 0 C11' 1 0.785436 1.108123 -0.027617 11.00000 0.05120 0.03563 = 0.07360 -0.00318 -0.00727 -0.00474 AFIX 13 H11' 2 0.848006 1.099895 0.004062 11.00000 -1.20000 AFIX 0 C12' 1 0.805614 1.195846 -0.078081 11.00000 0.07869 0.06657 = 0.07323 -0.00563 0.00647 -0.03857 C13' 1 0.730594 1.244423 -0.033608 11.00000 0.06834 0.04195 = 0.10200 0.00193 -0.00210 -0.00572 H13C 2 0.645498 1.245973 -0.044002 11.00000 -1.20000 H13D 2 0.761996 1.314242 -0.003636 11.00000 -1.20000 C14' 1 0.852132 1.211516 -0.130376 11.00000 0.17498 0.14454 = 0.10283 -0.02174 0.03901 -0.09928 AFIX 93 H14C 2 0.835081 1.285964 -0.154494 11.00000 -1.20000 H14D 2 0.902784 1.148385 -0.144030 11.00000 -1.20000 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0533 for 2154 Fo > 4sig(Fo) and 0.1375 for all 4402 data REM 327 parameters refined using 2 restraints END WGHT 0.0606 0.0000 REM Highest difference peak 0.271, deepest hole -0.139, 1-sigma level 0.035 Q1 1 0.7576 0.1186 0.2814 11.00000 0.05 0.27 Q2 1 0.9577 0.0798 0.1515 11.00000 0.05 0.23 Q3 1 0.6769 0.9898 -0.0855 11.00000 0.05 0.14 Q4 1 0.7627 0.9181 -0.0710 11.00000 0.05 0.14 Q5 1 0.6746 0.2848 0.1625 11.00000 0.05 0.13 Q6 1 0.7395 0.6916 -0.0842 11.00000 0.05 0.13 Q7 1 0.8185 0.5236 0.0069 11.00000 0.05 0.13 Q8 1 0.7036 0.7902 0.2414 11.00000 0.05 0.12 Q9 1 0.6557 0.5367 0.2982 11.00000 0.05 0.12 Q10 1 0.7408 0.7533 0.1421 11.00000 0.05 0.12 Q11 1 0.6689 0.7696 -0.0985 11.00000 0.05 0.12 Q12 1 0.8253 0.0565 0.2210 11.00000 0.05 0.11 Q13 1 0.7090 1.2270 -0.0833 11.00000 0.05 0.11 Q14 1 0.7719 1.1533 -0.0389 11.00000 0.05 0.11 Q15 1 0.6862 1.2751 -0.0265 11.00000 0.05 0.11 Q16 1 0.9010 0.9236 -0.0968 11.00000 0.05 0.11 Q17 1 0.9826 0.7535 0.0161 11.00000 0.05 0.11 Q18 1 0.7659 1.3604 -0.1526 11.00000 0.05 0.11 Q19 1 0.7166 0.7207 0.1542 11.00000 0.05 0.11 Q20 1 0.8784 0.8192 0.1559 11.00000 0.05 0.11