TITL 2008lsh022 in P-1 CELL 0.71073 9.2339 11.9540 13.4630 64.502 87.652 76.670 ZERR 4.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 60 64 8 12 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N N2 H2N N3 H3N N4 H4N FMAP 2 PLAN 5 HTAB ACTA BOND $H SIZE 0.3 0.02 0.01 L.S. 8 TEMP -153.00 WGHT 0.018500 1.927500 FVAR 0.66027 MOLE 1 C1 1 0.257384 0.333658 0.162590 11.00000 0.01946 0.02774 = 0.02591 -0.01542 0.00689 -0.00716 C2 1 0.169241 0.392551 0.065635 11.00000 0.02449 0.02197 = 0.03023 -0.01114 0.00356 -0.00556 AFIX 43 H2 2 0.138304 0.482991 0.030612 11.00000 -1.20000 AFIX 0 C3 1 0.124319 0.322001 0.017651 11.00000 0.02174 0.02694 = 0.02613 -0.01115 -0.00168 -0.00325 AFIX 43 H3 2 0.062682 0.363878 -0.048950 11.00000 -1.20000 AFIX 0 C4 1 0.170913 0.190027 0.068549 11.00000 0.02638 0.02734 = 0.02967 -0.01752 0.00592 -0.00752 C5 1 0.264435 0.130806 0.164045 11.00000 0.03380 0.02127 = 0.03252 -0.01085 -0.00071 -0.00246 AFIX 43 H5 2 0.299679 0.040657 0.197322 11.00000 -1.20000 AFIX 0 C6 1 0.306935 0.201766 0.211352 11.00000 0.02756 0.03002 = 0.02808 -0.01386 0.00098 -0.00401 AFIX 43 H6 2 0.370050 0.160140 0.277228 11.00000 -1.20000 AFIX 0 C7 1 0.199006 0.486332 0.242903 11.00000 0.01766 0.02387 = 0.02260 -0.01104 0.00168 -0.00494 C8 1 0.179185 0.640922 0.322870 11.00000 0.01810 0.02356 = 0.02306 -0.01105 -0.00048 -0.00492 C9 1 0.054949 0.619600 0.382987 11.00000 0.02080 0.02405 = 0.02656 -0.01211 0.00228 -0.00788 AFIX 43 H9 2 0.015355 0.549534 0.391636 11.00000 -1.20000 AFIX 0 C10 1 -0.012860 0.699395 0.430988 11.00000 0.02003 0.02709 = 0.02643 -0.01258 0.00280 -0.00628 AFIX 43 H10 2 -0.098924 0.684288 0.471070 11.00000 -1.20000 AFIX 0 C11 1 0.045181 0.800692 0.420272 11.00000 0.02799 0.02497 = 0.02558 -0.01469 -0.00020 -0.00388 C12 1 0.170621 0.821691 0.360767 11.00000 0.03459 0.03341 = 0.03442 -0.02036 0.00705 -0.01813 AFIX 43 H12 2 0.211515 0.890664 0.353422 11.00000 -1.20000 AFIX 0 C13 1 0.236098 0.743682 0.312446 11.00000 0.02666 0.03306 = 0.03078 -0.01626 0.00726 -0.01471 AFIX 43 H13 2 0.321188 0.759906 0.271420 11.00000 -1.20000 AFIX 0 C14 1 0.026340 0.168705 -0.063097 11.00000 0.03454 0.03904 = 0.03394 -0.02115 0.00246 -0.01263 AFIX 137 H14A 2 -0.066330 0.212806 -0.044541 11.00000 -1.50000 H14B 2 0.006215 0.102464 -0.081307 11.00000 -1.50000 H14C 2 0.065743 0.230129 -0.126650 11.00000 -1.50000 AFIX 0 C15 1 -0.126315 0.855941 0.538550 11.00000 0.02842 0.03906 = 0.04147 -0.02769 0.00664 -0.00572 AFIX 137 H15A 2 -0.215580 0.861748 0.497980 11.00000 -1.50000 H15B 2 -0.149484 0.917200 0.570598 11.00000 -1.50000 H15C 2 -0.093614 0.769429 0.597588 11.00000 -1.50000 AFIX 0 N1 3 0.300961 0.408289 0.210423 11.00000 0.01414 0.02818 = 0.03402 -0.01865 0.00407 -0.00621 N2 3 0.257187 0.560226 0.276067 11.00000 0.01397 0.02769 = 0.02906 -0.01630 0.00234 -0.00543 O1 4 0.064659 0.487901 0.241986 11.00000 0.01454 0.03536 = 0.03744 -0.02362 0.00424 -0.00769 O2 4 0.133663 0.111261 0.029336 11.00000 0.04548 0.02926 = 0.03737 -0.01896 -0.00424 -0.00798 O3 4 -0.010839 0.884102 0.465388 11.00000 0.03643 0.03141 = 0.04064 -0.02440 0.01031 -0.01115 H1N 2 0.392536 0.409514 0.212266 11.00000 0.02471 H2N 2 0.351899 0.556250 0.269353 11.00000 0.03045 MOLE 2 C21 1 0.763421 0.321209 0.185735 11.00000 0.01930 0.02763 = 0.02852 -0.01520 0.00638 -0.01027 C22 1 0.657282 0.367427 0.099727 11.00000 0.02452 0.02324 = 0.03375 -0.01335 0.00152 -0.00394 AFIX 43 H22 2 0.606442 0.454932 0.068737 11.00000 -1.20000 AFIX 0 C23 1 0.623324 0.288191 0.057528 11.00000 0.02272 0.03062 = 0.02831 -0.01355 0.00089 -0.00623 AFIX 43 H23 2 0.548475 0.320830 -0.000776 11.00000 -1.20000 AFIX 0 C24 1 0.699882 0.160840 0.101430 11.00000 0.03085 0.02694 = 0.02686 -0.01517 0.00822 -0.01050 C25 1 0.807230 0.112926 0.188326 11.00000 0.03070 0.02348 = 0.03216 -0.01282 0.00172 -0.00381 AFIX 43 H25 2 0.859143 0.025711 0.218708 11.00000 -1.20000 AFIX 0 C26 1 0.838173 0.192788 0.230402 11.00000 0.02517 0.02889 = 0.02908 -0.01405 0.00096 -0.00278 AFIX 43 H26 2 0.910882 0.159832 0.290153 11.00000 -1.20000 AFIX 0 C27 1 0.698937 0.488193 0.250055 11.00000 0.01756 0.02629 = 0.02627 -0.01269 0.00213 -0.00656 C28 1 0.676545 0.652032 0.317452 11.00000 0.01481 0.02615 = 0.02861 -0.01587 0.00380 -0.00663 C29 1 0.626067 0.599605 0.422217 11.00000 0.02007 0.02230 = 0.02988 -0.01064 -0.00310 -0.00571 AFIX 43 H29 2 0.640587 0.509679 0.461170 11.00000 -1.20000 AFIX 0 C30 1 0.554298 0.677216 0.471064 11.00000 0.02567 0.02754 = 0.02496 -0.01246 0.00210 -0.00886 AFIX 43 H30 2 0.518629 0.640585 0.542468 11.00000 -1.20000 AFIX 0 C31 1 0.535177 0.808657 0.414668 11.00000 0.01874 0.02738 = 0.03066 -0.01688 -0.00038 -0.00581 C32 1 0.586816 0.861505 0.309836 11.00000 0.02368 0.02046 = 0.03032 -0.00979 0.00128 -0.00719 AFIX 43 H32 2 0.574728 0.951253 0.271568 11.00000 -1.20000 AFIX 0 C33 1 0.655765 0.783871 0.261009 11.00000 0.02129 0.02694 = 0.02604 -0.00995 0.00203 -0.00727 AFIX 43 H33 2 0.688996 0.820650 0.188791 11.00000 -1.20000 AFIX 0 C34 1 0.585254 0.128209 -0.035315 11.00000 0.04929 0.03953 = 0.03467 -0.02194 0.00344 -0.01587 AFIX 137 H34A 2 0.482645 0.160993 -0.021806 11.00000 -1.50000 H34B 2 0.587439 0.061571 -0.059725 11.00000 -1.50000 H34C 2 0.622127 0.197863 -0.092603 11.00000 -1.50000 AFIX 0 C35 1 0.406614 0.842902 0.560524 11.00000 0.04028 0.03659 = 0.02843 -0.01867 0.00407 -0.00492 AFIX 137 H35A 2 0.324689 0.805419 0.555991 11.00000 -1.50000 H35B 2 0.369264 0.911090 0.583653 11.00000 -1.50000 H35C 2 0.485114 0.776939 0.614401 11.00000 -1.50000 AFIX 0 N3 3 0.801299 0.403159 0.226034 11.00000 0.01325 0.02937 = 0.04041 -0.02174 0.00376 -0.00529 N4 3 0.756061 0.572199 0.269685 11.00000 0.01567 0.02834 = 0.03583 -0.01864 0.00498 -0.00750 O4 4 0.564346 0.488525 0.253893 11.00000 0.01700 0.04267 = 0.04829 -0.03115 0.00622 -0.01003 O5 4 0.677400 0.076299 0.063560 11.00000 0.04484 0.02818 = 0.03110 -0.01684 0.00198 -0.00920 O6 4 0.466158 0.894389 0.454697 11.00000 0.03104 0.02701 = 0.03471 -0.01862 0.00546 -0.00656 H3N 2 0.894822 0.402639 0.229086 11.00000 0.03031 H4N 2 0.850568 0.568178 0.261914 11.00000 0.03047 HKLF 4 REM 2008lsh022 in P-1 REM R1 = 0.0731 for 4217 Fo > 4sig(Fo) and 0.1118 for all 5928 data REM 381 parameters refined using 4 restraints END WGHT 0.0143 1.9252 REM Highest difference peak 0.262, deepest hole -0.282, 1-sigma level 0.059 Q1 1 0.5014 0.7513 0.4274 11.00000 0.05 0.26 Q2 1 0.0280 0.7397 0.4408 11.00000 0.05 0.24 Q3 1 0.2263 0.6747 0.3389 11.00000 0.05 0.24 Q4 1 0.6797 0.3323 0.1664 11.00000 0.05 0.24 Q5 1 0.2078 0.2422 -0.0038 11.00000 0.05 0.23