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 -33.00 55.00 OMIT 0 1 4 OMIT 0 -1 4 OMIT 1 -1 3 OMIT -2 1 2 OMIT 1 1 3 OMIT 0 -1 2 DFIX 0.88 0.02 N1 H1N DFIX 0.88 0.02 N11 H11N DFIX 0.88 0.02 N21 H21N DFIX 0.88 0.02 N31 H31N FMAP 2 PLAN 5 SIZE 0.3 0.2 0.2 EQIV $1 x-1, y, z HTAB N1 O11 HTAB N11 O1_$1 HTAB N21 O31 HTAB N31 O21_$1 HTAB ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.062600 0.507100 FVAR 0.95566 MOLE 1 C1 1 0.213171 0.346847 0.616879 11.00000 0.02137 0.01637 = 0.02140 0.00201 0.00592 0.00175 C2 1 0.340768 0.395632 0.616140 11.00000 0.02001 0.02236 = 0.02181 0.00080 0.00549 0.00170 AFIX 43 H2 2 0.419073 0.359625 0.602956 11.00000 -1.20000 AFIX 0 C3 1 0.348931 0.496757 0.635013 11.00000 0.02257 0.01757 = 0.02074 0.00301 0.00525 -0.00317 C4 1 0.239970 0.554679 0.655518 11.00000 0.03268 0.01457 = 0.02785 0.00303 0.00775 0.00182 AFIX 43 H4 2 0.249939 0.624871 0.667331 11.00000 -1.20000 AFIX 0 C5 1 0.114847 0.504309 0.657869 11.00000 0.02682 0.02156 = 0.03342 0.00189 0.01222 0.00635 AFIX 43 H5 2 0.037625 0.540441 0.672674 11.00000 -1.20000 AFIX 0 C6 1 0.102483 0.402877 0.638940 11.00000 0.02291 0.01889 = 0.03418 0.00188 0.01032 0.00185 AFIX 43 H6 2 0.016434 0.370137 0.640933 11.00000 -1.20000 AFIX 0 C7 1 0.279906 0.172404 0.579493 11.00000 0.02169 0.02128 = 0.02542 -0.00067 0.00895 -0.00007 C8 1 0.214506 0.071108 0.552016 11.00000 0.02549 0.02089 = 0.03931 -0.00698 0.00993 -0.00114 AFIX 137 H8A 2 0.251193 0.041452 0.494886 11.00000 -1.50000 H8B 2 0.111474 0.078037 0.528599 11.00000 -1.50000 H8C 2 0.238121 0.027649 0.614609 11.00000 -1.50000 AFIX 0 N1 3 0.186827 0.244992 0.592423 11.00000 0.01974 0.01664 = 0.03091 -0.00092 0.00741 -0.00093 N2 3 0.482800 0.548856 0.632405 11.00000 0.02638 0.02158 = 0.02614 0.00219 0.00445 -0.00546 O1 4 0.406976 0.188653 0.589850 11.00000 0.01851 0.02051 = 0.04368 -0.00013 0.00878 0.00138 O2 4 0.579241 0.498698 0.614346 11.00000 0.02795 0.03079 = 0.04090 -0.00158 0.01203 -0.00685 O3 4 0.489798 0.639041 0.649157 11.00000 0.03882 0.01803 = 0.05533 0.00102 0.00692 -0.00841 H1N 2 0.100870 0.226913 0.590093 11.00000 0.05670 MOLE 2 C11 1 -0.284489 0.015392 0.630128 11.00000 0.02340 0.01563 = 0.02013 -0.00054 0.00224 -0.00049 C12 1 -0.156725 -0.034089 0.633840 11.00000 0.02166 0.01609 = 0.02164 -0.00099 0.00412 -0.00111 AFIX 43 H12 2 -0.075818 0.001561 0.624926 11.00000 -1.20000 AFIX 0 C13 1 -0.151660 -0.136879 0.650943 11.00000 0.02387 0.01755 = 0.01952 -0.00079 0.00393 0.00139 C14 1 -0.265745 -0.193140 0.664263 11.00000 0.03360 0.01868 = 0.02378 0.00101 0.00722 -0.00405 AFIX 43 H14 2 -0.258643 -0.263684 0.674150 11.00000 -1.20000 AFIX 0 C15 1 -0.390968 -0.142498 0.662618 11.00000 0.02683 0.02644 = 0.02928 0.00256 0.00818 -0.00451 AFIX 43 H15 2 -0.471049 -0.178531 0.672550 11.00000 -1.20000 AFIX 0 C16 1 -0.399866 -0.040270 0.646668 11.00000 0.01996 0.02260 = 0.02736 -0.00115 0.00672 -0.00026 AFIX 43 H16 2 -0.485958 -0.006748 0.646871 11.00000 -1.20000 AFIX 0 C17 1 -0.214466 0.186801 0.589199 11.00000 0.02137 0.01869 = 0.02579 -0.00033 0.00731 0.00019 C18 1 -0.276159 0.289567 0.558630 11.00000 0.02416 0.01988 = 0.04208 0.00224 0.01116 0.00151 AFIX 137 H18A 2 -0.250686 0.334471 0.619966 11.00000 -1.50000 H18B 2 -0.379440 0.284599 0.535423 11.00000 -1.50000 H18C 2 -0.238362 0.316281 0.500677 11.00000 -1.50000 AFIX 0 N11 3 -0.308235 0.117592 0.606729 11.00000 0.01622 0.01590 = 0.03156 0.00151 0.00688 0.00281 N12 3 -0.018381 -0.188842 0.652105 11.00000 0.02856 0.01804 = 0.02794 -0.00131 0.00574 0.00620 O11 4 -0.088167 0.168825 0.596577 11.00000 0.01984 0.02195 = 0.04241 0.00055 0.00976 -0.00104 O12 4 0.079624 -0.140232 0.631389 11.00000 0.02507 0.03018 = 0.04935 0.00034 0.01276 0.00462 O13 4 -0.009035 -0.278524 0.674381 11.00000 0.04613 0.01902 = 0.05281 0.00558 0.01571 0.00867 H11N 2 -0.393173 0.138678 0.601752 11.00000 0.04193 MOLE 3 C21 1 0.249214 -0.066647 0.868847 11.00000 0.02476 0.01921 = 0.02277 -0.00009 0.00472 0.00078 C22 1 0.133859 -0.004503 0.864520 11.00000 0.02112 0.02008 = 0.02208 -0.00058 0.00556 -0.00070 AFIX 43 H22 2 0.046676 -0.031097 0.873078 11.00000 -1.20000 AFIX 0 C23 1 0.147820 0.096334 0.847622 11.00000 0.02131 0.02255 = 0.02302 -0.00265 0.00453 0.00134 C24 1 0.272215 0.140642 0.835628 11.00000 0.03081 0.02019 = 0.02663 0.00090 0.00819 -0.00428 AFIX 43 H24 2 0.279673 0.210971 0.826786 11.00000 -1.20000 AFIX 0 C25 1 0.385681 0.076158 0.837279 11.00000 0.02607 0.03457 = 0.02959 0.00027 0.00814 -0.00269 AFIX 43 H25 2 0.472060 0.102930 0.827288 11.00000 -1.20000 AFIX 0 C26 1 0.375208 -0.026679 0.853255 11.00000 0.02464 0.02913 = 0.02852 0.00153 0.00547 0.00392 AFIX 43 H26 2 0.453516 -0.069309 0.853518 11.00000 -1.20000 AFIX 0 C27 1 0.324951 -0.245087 0.902770 11.00000 0.02284 0.02646 = 0.03395 -0.00481 0.00415 0.00253 C28 1 0.275191 -0.343266 0.936525 11.00000 0.02983 0.02756 = 0.03724 0.00333 0.00790 0.00396 AFIX 137 H28A 2 0.237891 -0.384833 0.873863 11.00000 -1.50000 H28B 2 0.200480 -0.331326 0.974079 11.00000 -1.50000 H28C 2 0.354639 -0.377885 0.983722 11.00000 -1.50000 AFIX 0 N21 3 0.231213 -0.169609 0.892111 11.00000 0.02664 0.02364 = 0.03024 -0.00026 0.00759 0.00147 N22 3 0.024259 0.161296 0.843749 11.00000 0.03211 0.02481 = 0.02670 -0.00123 0.00427 0.00771 O21 4 0.444808 -0.235059 0.886906 11.00000 0.02621 0.03134 = 0.06717 0.00387 0.02018 0.00156 O22 4 -0.085282 0.123669 0.855798 11.00000 0.02858 0.03201 = 0.04958 -0.00008 0.01284 0.00477 O23 4 0.037869 0.252408 0.828496 11.00000 0.04508 0.02064 = 0.04808 0.00307 0.01284 0.01032 H21N 2 0.140390 -0.190255 0.905068 11.00000 0.02772 MOLE 4 C31 1 -0.245467 -0.389363 0.883093 11.00000 0.02432 0.02095 = 0.02334 0.00204 0.00490 0.00148 C32 1 -0.359614 -0.452106 0.884724 11.00000 0.02139 0.02503 = 0.02268 0.00446 0.00536 0.00167 AFIX 43 H32 2 -0.444794 -0.426021 0.897675 11.00000 -1.20000 AFIX 0 C33 1 -0.345246 -0.553612 0.866910 11.00000 0.02760 0.01630 = 0.02382 0.00367 0.00354 -0.00183 C34 1 -0.223468 -0.596222 0.849387 11.00000 0.03357 0.02135 = 0.02658 0.00133 0.00690 0.00219 AFIX 43 H34 2 -0.216279 -0.666454 0.839724 11.00000 -1.20000 AFIX 0 C35 1 -0.113301 -0.532928 0.846510 11.00000 0.02636 0.02878 = 0.03668 0.00118 0.01054 0.00737 AFIX 43 H35 2 -0.028687 -0.560079 0.833618 11.00000 -1.20000 AFIX 0 C36 1 -0.121860 -0.430726 0.861837 11.00000 0.02234 0.03067 = 0.03165 0.00275 0.00882 0.00026 AFIX 43 H36 2 -0.044570 -0.388517 0.858039 11.00000 -1.20000 AFIX 0 C37 1 -0.166789 -0.212581 0.919528 11.00000 0.02121 0.03270 = 0.02907 0.00301 0.00764 0.00008 C38 1 -0.221065 -0.111071 0.941807 11.00000 0.02460 0.02023 = 0.03781 -0.00227 0.00718 -0.00094 AFIX 137 H38A 2 -0.150812 -0.078121 0.998370 11.00000 -1.50000 H38B 2 -0.309839 -0.119033 0.964119 11.00000 -1.50000 H38C 2 -0.237855 -0.070013 0.877425 11.00000 -1.50000 AFIX 0 N31 3 -0.263999 -0.287646 0.903892 11.00000 0.02602 0.01853 = 0.03082 0.00157 0.01000 0.00085 N32 3 -0.466189 -0.619056 0.868229 11.00000 0.02687 0.03036 = 0.03001 0.00355 0.00408 -0.00439 O31 4 -0.042452 -0.226337 0.916806 11.00000 0.02319 0.03016 = 0.05120 0.00083 0.01003 -0.00032 O32 4 -0.573955 -0.582040 0.885663 11.00000 0.03087 0.04267 = 0.04336 -0.00072 0.01347 -0.00898 O33 4 -0.454761 -0.709703 0.851164 11.00000 0.04647 0.02430 = 0.06250 -0.00018 0.00760 -0.00798 H31N 2 -0.351182 -0.254928 0.905444 11.00000 0.05644 HKLF 4 REM 2008lsh011 in P2(1) REM R1 = 0.0499 for 6174 Fo > 4sig(Fo) and 0.0647 for all 7352 data REM 489 parameters refined using 5 restraints END WGHT 0.0616 0.5236 REM Highest difference peak 0.500, deepest hole -0.261, 1-sigma level 0.055 Q1 1 0.0848 -0.2163 0.9085 11.00000 0.05 0.50 Q2 1 -0.4085 -0.2360 0.9133 11.00000 0.05 0.44 Q3 1 0.3250 -0.1624 0.8950 11.00000 0.05 0.30 Q4 1 -0.2968 -0.4188 0.8951 11.00000 0.05 0.30 Q5 1 -0.1694 -0.2989 0.9156 11.00000 0.05 0.30