TITL 2008lsh168 in P2(1)/c CELL 0.71073 19.8550 5.0020 18.3360 90.000 108.655 90.000 ZERR 8.00 0.0015 0.0005 0.0016 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O BR UNIT 64 64 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT -12 0 22 OMIT -1 1 1 DFIX 0.88 N1 H1N N11 H11N FMAP 2 PLAN 5 ACTA BOND $H SIZE 0.44 0.08 0.06 EQIV $1 x, -y+5/2, z-1/2 HTAB N1 O11_$1 HTAB N11 O1 HTAB L.S. 6 TEMP -153.00 WGHT 0.105700 1.547000 FVAR 0.12079 MOLE 1 C1 1 0.338430 0.929170 0.192826 11.00000 0.03257 0.02939 = 0.02804 0.00062 0.00699 -0.00932 C2 1 0.365352 0.937482 0.273209 11.00000 0.03652 0.02931 = 0.03394 0.00197 0.01032 -0.00149 AFIX 43 H2 2 0.348742 1.066040 0.301574 11.00000 -1.20000 AFIX 0 C3 1 0.417008 0.752577 0.310316 11.00000 0.03738 0.04272 = 0.03099 0.00304 0.00387 -0.00625 C4 1 0.442373 0.561802 0.271858 11.00000 0.03155 0.03095 = 0.04798 0.00267 0.00809 0.00026 AFIX 43 H4 2 0.477062 0.435815 0.299254 11.00000 -1.20000 AFIX 0 C5 1 0.416221 0.557629 0.192410 11.00000 0.03563 0.03535 = 0.04448 -0.00344 0.01060 0.00135 AFIX 43 H5 2 0.433993 0.430508 0.164664 11.00000 -1.20000 AFIX 0 C6 1 0.363931 0.738584 0.152619 11.00000 0.03169 0.03576 = 0.03365 -0.00864 0.00847 -0.00519 AFIX 43 H6 2 0.345632 0.732097 0.098023 11.00000 -1.20000 AFIX 0 C7 1 0.249131 1.296324 0.172467 11.00000 0.03092 0.03187 = 0.02733 0.00301 0.00822 -0.00528 C8 1 0.191941 1.433596 0.107647 11.00000 0.03987 0.03829 = 0.03221 0.00686 0.00610 0.00325 AFIX 137 H8A 2 0.154685 1.501537 0.127179 11.00000 -1.50000 H8B 2 0.171266 1.305102 0.066164 11.00000 -1.50000 H8C 2 0.212996 1.582659 0.087803 11.00000 -1.50000 AFIX 0 N1 3 0.283417 1.096023 0.148848 11.00000 0.03620 0.03576 = 0.02283 -0.00121 0.00629 0.00183 O1 4 0.261920 1.361523 0.240310 11.00000 0.03633 0.03860 = 0.02917 -0.00541 0.01399 -0.00031 H1N 2 0.265781 1.063617 0.098662 11.00000 0.04485 MOLE 2 C11 1 0.166594 1.784897 0.342131 11.00000 0.03324 0.03809 = 0.02901 -0.00577 0.00694 -0.00573 C12 1 0.127378 1.873026 0.388597 11.00000 0.03194 0.04702 = 0.02603 0.00005 0.00826 -0.00119 AFIX 43 H12 2 0.133730 1.794574 0.437529 11.00000 -1.20000 AFIX 0 C13 1 0.079155 2.077250 0.361411 11.00000 0.03114 0.04671 = 0.03441 -0.00212 0.00954 -0.00154 C14 1 0.066986 2.196391 0.290519 11.00000 0.03318 0.04296 = 0.04066 0.00594 0.00895 -0.00129 AFIX 43 H14 2 0.033484 2.337209 0.273693 11.00000 -1.20000 AFIX 0 C15 1 0.105307 2.103173 0.245113 11.00000 0.04355 0.04774 = 0.03363 0.00587 0.00885 -0.00872 AFIX 43 H15 2 0.097244 2.178254 0.195454 11.00000 -1.20000 AFIX 0 C16 1 0.155536 1.901561 0.270388 11.00000 0.03961 0.04489 = 0.02769 0.00068 0.01118 -0.00828 AFIX 43 H16 2 0.182306 1.843446 0.238688 11.00000 -1.20000 AFIX 0 C17 1 0.248936 1.475609 0.434940 11.00000 0.03918 0.04290 = 0.02640 -0.00195 0.00674 -0.00645 C18 1 0.302095 1.257330 0.440990 11.00000 0.04653 0.04485 = 0.02862 -0.00112 0.00609 0.00669 AFIX 137 H18A 2 0.350038 1.325682 0.467057 11.00000 -1.50000 H18B 2 0.298953 1.195431 0.389295 11.00000 -1.50000 H18C 2 0.292074 1.108062 0.470576 11.00000 -1.50000 AFIX 0 N11 3 0.218151 1.580205 0.364056 11.00000 0.04038 0.03622 = 0.02781 -0.00159 0.01093 -0.00136 O11 4 0.234820 1.554743 0.492298 11.00000 0.05245 0.04895 = 0.02424 0.00194 0.01055 0.00759 BR1 5 0.454105 0.768416 0.419839 11.00000 0.04799 0.06557 = 0.03222 0.00998 0.00264 0.00624 BR11 5 0.025060 2.195335 0.424835 11.00000 0.04366 0.08612 = 0.04271 0.00371 0.01554 0.01820 H11N 2 0.233794 1.510977 0.328618 11.00000 0.05123 HKLF 4 REM 2008lsh168 in P2(1)/c REM R1 = 0.0648 for 2647 Fo > 4sig(Fo) and 0.0987 for all 3912 data REM 209 parameters refined using 2 restraints END WGHT 0.1055 1.5468 REM Highest difference peak 0.845, deepest hole -0.978, 1-sigma level 0.144 Q1 1 0.0633 2.2059 0.4696 11.00000 0.05 0.84 Q2 1 0.4178 0.7635 0.3755 11.00000 0.05 0.83 Q3 1 0.4951 0.7800 0.4604 11.00000 0.05 0.79 Q4 1 -0.0134 2.2095 0.3773 11.00000 0.05 0.73 Q5 1 0.5182 0.5076 0.4707 11.00000 0.05 0.49