TITL 2008lsh011 in P2(1) CELL 0.71073 9.7285 13.3392 12.9849 90.000 103.791 90.000 ZERR 8.00 0.0005 0.0007 0.0005 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 64 64 16 24 MERG 2 OMIT -3.00 55.00 OMIT 0 1 4 OMIT 0 -1 4 OMIT -2 1 2 OMIT 1 -1 3 OMIT 1 1 3 OMIT 0 -1 2 FMAP 2 PLAN 10 SIZE 0.20 0.20 0.30 ACTA EQIV $1 x + 1, y, z EQIV $2 x-1, y, z HTAB N1 O11_$1 HTAB N11 O1 HTAB N21 O31_$2 HTAB N31 O21 BOND $H L.S. 8 TEMP -153.00 WGHT 0.063900 0.511400 EXTI 0.022044 FVAR 0.96327 MOLE 1 C1 1 0.245382 1.300742 0.116855 11.00000 0.02501 0.02146 = 0.02334 0.00212 0.00509 0.00120 C2 1 0.121815 1.342117 0.138123 11.00000 0.02243 0.03045 = 0.03255 0.00270 0.00879 0.00017 AFIX 43 H2 2 0.044511 1.299917 0.141910 11.00000 -1.20000 AFIX 0 C3 1 0.113293 1.444155 0.153455 11.00000 0.02687 0.02887 = 0.03735 0.00142 0.01062 0.00754 AFIX 43 H3 2 0.028696 1.471296 0.166390 11.00000 -1.20000 AFIX 0 C4 1 0.223494 1.507514 0.150552 11.00000 0.03398 0.02170 = 0.02688 0.00136 0.00712 0.00227 AFIX 43 H4 2 0.216222 1.577757 0.160099 11.00000 -1.20000 AFIX 0 C5 1 0.345306 1.464932 0.133188 11.00000 0.02778 0.01723 = 0.02377 0.00389 0.00364 -0.00191 C6 1 0.359645 1.363443 0.115261 11.00000 0.02202 0.02542 = 0.02293 0.00479 0.00520 0.00170 AFIX 43 H6 2 0.444797 1.337348 0.102268 11.00000 -1.20000 AFIX 0 C7 1 0.166801 1.123950 0.080423 11.00000 0.02175 0.03232 = 0.02949 0.00338 0.00776 0.00016 C8 1 0.221082 1.022441 0.058190 11.00000 0.02491 0.02096 = 0.03795 -0.00202 0.00728 -0.00097 AFIX 137 H8A 2 0.238510 0.981571 0.122723 11.00000 -1.50000 H8B 2 0.309507 1.030425 0.035392 11.00000 -1.50000 H8C 2 0.150548 0.989277 0.001987 11.00000 -1.50000 AFIX 0 N1 3 0.263748 1.198867 0.096121 11.00000 0.02458 0.02007 = 0.03180 0.00130 0.01039 0.00082 AFIX 43 H1 2 0.349813 1.181313 0.092887 11.00000 -1.20000 AFIX 0 N2 3 0.466226 1.530391 0.131852 11.00000 0.02738 0.03044 = 0.03044 0.00353 0.00413 -0.00428 O1 4 0.042527 1.137593 0.083222 11.00000 0.02382 0.02997 = 0.05212 0.00083 0.01046 -0.00032 O2 4 0.454784 1.621050 0.148840 11.00000 0.04671 0.02489 = 0.06300 -0.00028 0.00766 -0.00798 O3 4 0.574013 1.493335 0.114310 11.00000 0.03104 0.04365 = 0.04388 -0.00066 0.01373 -0.00880 MOLE 2 C11 1 -0.249190 0.977998 0.131203 11.00000 0.02504 0.01959 = 0.02307 -0.00014 0.00463 0.00071 C12 1 -0.375078 0.938004 0.146703 11.00000 0.02472 0.02986 = 0.02848 0.00173 0.00524 0.00420 AFIX 43 H12 2 -0.453404 0.980636 0.146374 11.00000 -1.20000 AFIX 0 C13 1 -0.385669 0.835189 0.162696 11.00000 0.02618 0.03502 = 0.03003 0.00009 0.00824 -0.00289 AFIX 43 H13 2 -0.472090 0.808446 0.172636 11.00000 -1.20000 AFIX 0 C14 1 -0.272208 0.770714 0.164427 11.00000 0.03117 0.02065 = 0.02674 0.00074 0.00800 -0.00397 AFIX 43 H14 2 -0.279650 0.700393 0.173341 11.00000 -1.20000 AFIX 0 C15 1 -0.147876 0.814988 0.152408 11.00000 0.02196 0.02291 = 0.02327 -0.00251 0.00461 0.00149 C16 1 -0.133838 0.915820 0.135506 11.00000 0.02160 0.02062 = 0.02229 -0.00097 0.00564 -0.00080 AFIX 43 H16 2 -0.046648 0.942387 0.126932 11.00000 -1.20000 AFIX 0 C17 1 -0.325080 1.156401 0.097283 11.00000 0.02373 0.02646 = 0.03423 -0.00449 0.00445 0.00291 C18 1 -0.275248 1.254593 0.063501 11.00000 0.03009 0.02767 = 0.03770 0.00355 0.00764 0.00388 AFIX 137 H18A 2 -0.354549 1.289046 0.015961 11.00000 -1.50000 H18B 2 -0.200150 1.242645 0.026321 11.00000 -1.50000 H18C 2 -0.238446 1.296320 0.126124 11.00000 -1.50000 AFIX 0 N11 3 -0.231547 1.080940 0.107836 11.00000 0.02641 0.02476 = 0.03096 -0.00037 0.00771 0.00147 AFIX 43 H11 2 -0.147438 1.097314 0.099097 11.00000 -1.20000 AFIX 0 N12 3 -0.024333 0.749976 0.156276 11.00000 0.03210 0.02565 = 0.02723 -0.00129 0.00433 0.00764 O11 4 -0.444793 1.146305 0.113025 11.00000 0.02627 0.03190 = 0.06764 0.00406 0.02013 0.00156 O12 4 -0.037824 0.658925 0.171567 11.00000 0.04577 0.02064 = 0.04838 0.00318 0.01311 0.01016 O13 4 0.085252 0.787613 0.144182 11.00000 0.02888 0.03242 = 0.05016 0.00003 0.01291 0.00475 MOLE 3 C21 1 -0.284482 0.395985 0.630067 11.00000 0.02343 0.01620 = 0.02024 0.00058 0.00224 0.00081 C22 1 -0.156839 0.445364 0.633824 11.00000 0.02221 0.01617 = 0.02176 0.00091 0.00433 0.00123 AFIX 43 H22 2 -0.075937 0.409702 0.624921 11.00000 -1.20000 AFIX 0 C23 1 -0.151752 0.548200 0.650973 11.00000 0.02449 0.01768 = 0.01968 0.00081 0.00372 -0.00140 C24 1 -0.265608 0.604445 0.664192 11.00000 0.03392 0.01889 = 0.02425 -0.00097 0.00759 0.00416 AFIX 43 H24 2 -0.258473 0.674998 0.673993 11.00000 -1.20000 AFIX 0 C25 1 -0.390983 0.553792 0.662594 11.00000 0.02690 0.02659 = 0.02956 -0.00287 0.00823 0.00445 AFIX 43 H25 2 -0.471068 0.589841 0.672493 11.00000 -1.20000 AFIX 0 C26 1 -0.399822 0.451578 0.646734 11.00000 0.02052 0.02274 = 0.02762 0.00130 0.00667 0.00008 AFIX 43 H26 2 -0.485836 0.418015 0.647088 11.00000 -1.20000 AFIX 0 C27 1 -0.214491 0.224516 0.589214 11.00000 0.02222 0.01882 = 0.02589 0.00015 0.00732 -0.00053 C28 1 -0.276243 0.121796 0.558650 11.00000 0.02463 0.01997 = 0.04270 -0.00222 0.01146 -0.00150 AFIX 137 H28A 2 -0.238596 0.095114 0.500609 11.00000 -1.50000 H28B 2 -0.379532 0.126783 0.535564 11.00000 -1.50000 H28C 2 -0.250658 0.076857 0.619949 11.00000 -1.50000 AFIX 0 N21 3 -0.308317 0.293712 0.606691 11.00000 0.01659 0.01642 = 0.03191 -0.00120 0.00714 -0.00272 AFIX 43 H21 2 -0.394755 0.271931 0.602941 11.00000 -1.20000 AFIX 0 N22 3 -0.018354 0.600178 0.652112 11.00000 0.02841 0.01814 = 0.02847 0.00121 0.00575 -0.00601 O21 4 -0.088239 0.242543 0.596536 11.00000 0.02024 0.02268 = 0.04249 -0.00058 0.00987 0.00099 O22 4 -0.009038 0.689810 0.674413 11.00000 0.04637 0.01945 = 0.05366 -0.00556 0.01597 -0.00906 O23 4 0.079682 0.551517 0.631419 11.00000 0.02538 0.03065 = 0.04954 -0.00014 0.01255 -0.00491 MOLE 4 C31 1 0.213162 0.064525 0.616846 11.00000 0.02203 0.01658 = 0.02205 -0.00210 0.00601 -0.00156 C32 1 0.340809 0.015714 0.616129 11.00000 0.02013 0.02250 = 0.02224 -0.00078 0.00562 -0.00148 AFIX 43 H32 2 0.419139 0.051696 0.602953 11.00000 -1.20000 AFIX 0 C33 1 0.348885 -0.085493 0.635037 11.00000 0.02279 0.01778 = 0.02127 -0.00297 0.00524 0.00312 C34 1 0.239995 -0.143313 0.655553 11.00000 0.03329 0.01492 = 0.02787 -0.00273 0.00737 -0.00190 AFIX 43 H34 2 0.249964 -0.213495 0.667439 11.00000 -1.20000 AFIX 0 C35 1 0.114907 -0.092962 0.657826 11.00000 0.02729 0.02191 = 0.03358 -0.00195 0.01226 -0.00664 AFIX 43 H35 2 0.037640 -0.129137 0.672503 11.00000 -1.20000 AFIX 0 C36 1 0.102489 0.008398 0.639042 11.00000 0.02326 0.02004 = 0.03418 -0.00168 0.01050 -0.00205 AFIX 43 H36 2 0.016485 0.041114 0.641206 11.00000 -1.20000 AFIX 0 C37 1 0.279950 0.238911 0.579508 11.00000 0.02202 0.02148 = 0.02563 0.00037 0.00888 -0.00005 C38 1 0.214521 0.340110 0.551946 11.00000 0.02578 0.02138 = 0.03967 0.00718 0.01001 0.00112 AFIX 137 H38A 2 0.237973 0.383591 0.614527 11.00000 -1.50000 H38B 2 0.111505 0.333128 0.528423 11.00000 -1.50000 H38C 2 0.251307 0.369773 0.494868 11.00000 -1.50000 AFIX 0 N31 3 0.187015 0.166320 0.592547 11.00000 0.01919 0.01699 = 0.03150 0.00110 0.00724 0.00136 AFIX 43 H31A 2 0.098733 0.185898 0.584674 11.00000 -1.20000 AFIX 0 N32 3 0.482782 -0.137601 0.632405 11.00000 0.02706 0.02183 = 0.02633 -0.00228 0.00464 0.00533 O31 4 0.406994 0.222708 0.589876 11.00000 0.01901 0.02050 = 0.04423 0.00003 0.00879 -0.00146 O32 4 0.489875 -0.227682 0.649186 11.00000 0.03921 0.01860 = 0.05540 -0.00123 0.00686 0.00857 O33 4 0.579190 -0.087390 0.614391 11.00000 0.02847 0.03129 = 0.04134 0.00141 0.01210 0.00678 HKLF 4 REM 2008lsh011 in P2(1) REM R1 = 0.0503 for 6174 Fo > 4sig(Fo) and 0.0649 for all 7352 data REM 474 parameters refined using 1 restraints END WGHT 0.0629 0.5274 REM Highest difference peak 0.561, deepest hole -0.246, 1-sigma level 0.054 Q1 1 -0.0844 1.1260 0.0905 11.00000 0.05 0.56 Q2 1 0.4042 1.1468 0.0889 11.00000 0.05 0.48 Q3 1 -0.2098 1.1422 0.0883 11.00000 0.05 0.35 Q4 1 -0.3203 1.0753 0.1051 11.00000 0.05 0.33 Q5 1 0.1739 1.2056 0.0895 11.00000 0.05 0.33 Q6 1 0.2949 1.3279 0.1021 11.00000 0.05 0.32 Q7 1 0.4109 1.3330 0.1005 11.00000 0.05 0.27 Q8 1 0.0302 0.2275 0.5823 11.00000 0.05 0.27 Q9 1 -0.0306 0.8630 0.1438 11.00000 0.05 0.26 Q10 1 -0.3128 0.9576 0.1238 11.00000 0.05 0.25