TITL 06skc0049p-1 in P-1 CELL 0.71073 5.3800 8.1542 12.6592 78.350 82.962 84.496 ZERR 2.00 0.0003 0.0006 0.0010 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 18 28 4 8 MERG 2 OMIT -3.00 55.00 OMIT 3 0 6 SHEL 7 0.77 HTAB N23 O5A EQIV_$1 -x-1, -y+1, -z+1 HTAB O1A O1A_$1 HTAB O1A O1B_$1 EQIV_$2 -x+1, -y, -z HTAB O5A O5A_$2 HTAB N23 O5B_$2 EQIV_$3 x+2, y-1, z HTAB N21 O1B_$3 EQIV_$4 -x+1, -y, -z+1 HTAB N21 O1A_$4 FMAP 2 PLAN 10 SIZE 0.02 0.06 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.028500 0.615500 FVAR 0.89581 MOLE 1 C1 1 -0.335849 0.333235 0.402806 11.00000 0.02321 0.02825 = 0.02609 -0.00701 -0.00599 0.00307 C2 1 -0.115498 0.212007 0.378430 11.00000 0.02717 0.03177 = 0.02680 -0.00815 -0.00179 0.00684 AFIX 23 H2A 2 -0.150275 0.098361 0.419650 11.00000 -1.20000 H2B 2 0.035269 0.245193 0.404193 11.00000 -1.20000 AFIX 0 C3 1 -0.058710 0.204376 0.258947 11.00000 0.02268 0.02704 = 0.02365 -0.00654 -0.00679 0.00370 AFIX 23 H3A 2 -0.195498 0.150883 0.236105 11.00000 -1.20000 H3B 2 -0.053590 0.320013 0.215958 11.00000 -1.20000 AFIX 0 C4 1 0.189386 0.106440 0.235183 11.00000 0.02271 0.02819 = 0.02475 -0.00674 -0.00366 0.00369 AFIX 23 H4A 2 0.323836 0.157128 0.261737 11.00000 -1.20000 H4B 2 0.180508 -0.010101 0.276418 11.00000 -1.20000 AFIX 0 C5 1 0.260398 0.101149 0.116911 11.00000 0.02254 0.02728 = 0.02739 -0.00941 -0.00410 0.00121 O1A 4 -0.341700 0.382393 0.493878 11.00000 0.02958 0.04009 = 0.02190 -0.01332 -0.00524 0.01458 AFIX 147 H1 2 -0.450951 0.462790 0.496133 10.50000 0.04313 AFIX 0 O1B 4 -0.492091 0.379753 0.338361 11.00000 0.03030 0.04260 = 0.03777 -0.02226 -0.01408 0.01557 O5A 4 0.442011 -0.007222 0.097097 11.00000 0.03610 0.03944 = 0.02318 -0.00972 -0.00221 0.01746 AFIX 147 H5 2 0.476880 0.002208 0.029724 10.50000 0.08401 AFIX 0 O5B 4 0.152381 0.197618 0.046500 11.00000 0.03877 0.04227 = 0.02326 -0.00574 -0.00537 0.01955 MOLE 2 C22 1 1.117476 -0.346536 0.181921 11.00000 0.02390 0.02841 = 0.02760 -0.00465 -0.00471 0.00044 C24 1 0.783485 -0.225665 0.263175 11.00000 0.02360 0.03110 = 0.02556 -0.00563 -0.00044 0.00040 AFIX 43 H24 2 0.627540 -0.162935 0.274107 11.00000 -1.20000 AFIX 0 C25 1 0.926991 -0.305779 0.340589 11.00000 0.02954 0.02893 = 0.02494 -0.00454 -0.00193 0.00323 AFIX 43 H25 2 0.892528 -0.310691 0.416536 11.00000 -1.20000 AFIX 0 C26 1 1.299612 -0.404651 0.097518 11.00000 0.02882 0.04041 = 0.03131 -0.01205 0.00145 0.00335 AFIX 137 H26A 2 1.451012 -0.457476 0.129913 11.00000 -1.50000 H26B 2 1.344226 -0.308596 0.040277 11.00000 -1.50000 H26C 2 1.224343 -0.486408 0.066410 11.00000 -1.50000 AFIX 0 N21 3 1.134695 -0.379508 0.287357 11.00000 0.02554 0.02825 = 0.02840 -0.00466 -0.00664 0.00323 AFIX 43 H21 2 1.259545 -0.439395 0.319030 11.00000 0.09541 AFIX 0 N23 3 0.905214 -0.251789 0.165396 11.00000 0.02577 0.03333 = 0.02149 -0.00301 -0.00623 0.00283 AFIX 43 H23 2 0.851100 -0.211983 0.101680 11.00000 0.07922 HKLF 4 REM 06skc0049p-1 in P-1 REM R1 = 0.0941 for 1441 Fo > 4sig(Fo) and 0.1675 for all 2457 data REM 143 parameters refined using 0 restraints END WGHT 0.0284 0.6171 REM Highest difference peak 0.260, deepest hole -0.275, 1-sigma level 0.066 Q1 1 1.4439 -0.3375 0.0731 11.00000 0.05 0.26 Q2 1 0.2632 0.0523 0.3627 11.00000 0.05 0.23 Q3 1 -0.0352 0.2250 0.0082 11.00000 0.05 0.23 Q4 1 -0.3882 0.0717 0.3990 11.00000 0.05 0.23 Q5 1 1.2676 -0.2978 0.2472 11.00000 0.05 0.22 Q6 1 0.2810 0.2552 0.2411 11.00000 0.05 0.22 Q7 1 1.4349 -0.5504 0.1593 11.00000 0.05 0.22 Q8 1 1.2080 -0.4413 0.4051 11.00000 0.05 0.21 Q9 1 0.0047 -0.0484 0.2005 11.00000 0.05 0.21 Q10 1 0.3597 0.1580 0.1836 11.00000 0.05 0.20