TITL 07skc0014 in P-1 CELL 0.71073 6.7452 8.7155 11.3058 101.834 91.509 92.367 ZERR 1.00 0.0003 0.0005 0.0006 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 22 36 4 12 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 x, y-1, z HTAB N21 O1A_$1 EQIV_$2 -x+2, -y+2, -z+1 HTAB O31B O4B_$2 EQIV_$3 -x, -y+1, -z HTAB N24 O1B_$3 EQIV_$4 x-1, y, z HTAB N24 O4A_$4 FMAP 2 PLAN 10 SIZE 0.02 0.07 0.16 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 1.633900 FVAR 0.83629 MOLE 1 C1 1 0.406318 0.964238 0.127335 11.00000 0.01779 0.01732 = 0.01781 0.00434 0.00103 0.00255 C2 1 0.506672 0.814207 0.129911 11.00000 0.01759 0.01605 = 0.01965 0.00124 0.00096 0.00140 AFIX 43 H2 2 0.463227 0.722160 0.072990 11.00000 -1.20000 AFIX 0 C3 1 0.652986 0.804665 0.208029 11.00000 0.01733 0.01616 = 0.02224 0.00402 0.00338 0.00179 AFIX 43 H3 2 0.699390 0.897710 0.262860 11.00000 -1.20000 AFIX 0 C4 1 0.749202 0.654269 0.214309 11.00000 0.01594 0.01707 = 0.02277 0.00541 0.00318 0.00197 O1A 4 0.472985 1.088324 0.198317 11.00000 0.01939 0.01531 = 0.02257 0.00194 -0.00311 0.00241 O1B 4 0.258813 0.957766 0.055753 11.00000 0.02052 0.01916 = 0.02507 0.00154 -0.00640 0.00540 O4A 4 0.692559 0.531439 0.140058 11.00000 0.02007 0.01332 = 0.03227 0.00116 -0.00183 0.00437 O4B 4 0.883292 0.660406 0.296059 11.00000 0.02365 0.02043 = 0.03276 0.00442 -0.00893 0.00486 MOLE 2 C22 1 0.071336 0.298261 0.322276 11.00000 0.01547 0.02198 = 0.01762 0.00607 0.00377 0.00247 AFIX 23 H22A 2 0.006838 0.397596 0.354156 11.00000 -1.20000 H22B 2 0.100318 0.247030 0.390863 11.00000 -1.20000 AFIX 0 C23 1 -0.066815 0.192388 0.231440 11.00000 0.01908 0.01452 = 0.02227 0.00679 -0.00015 0.00139 AFIX 23 H23A 2 -0.006924 0.089775 0.204591 11.00000 -1.20000 H23B 2 -0.193698 0.174032 0.269549 11.00000 -1.20000 AFIX 0 N24 3 -0.105631 0.264765 0.124797 11.00000 0.01678 0.01573 = 0.02044 0.00009 -0.00332 0.00422 AFIX 23 H24A 2 -0.183471 0.195814 0.068056 11.00000 -1.20000 H24B 2 -0.174588 0.354140 0.148718 11.00000 -1.20000 AFIX 0 C25 1 0.081442 0.305458 0.069027 11.00000 0.01947 0.01913 = 0.01882 0.00563 0.00294 0.00464 AFIX 23 H25A 2 0.050072 0.358989 0.002069 11.00000 -1.20000 H25B 2 0.148782 0.208210 0.034970 11.00000 -1.20000 AFIX 0 C26 1 0.218221 0.411291 0.161529 11.00000 0.01792 0.01723 = 0.02096 0.00573 0.00227 0.00026 AFIX 23 H26A 2 0.343750 0.434330 0.123729 11.00000 -1.20000 H26B 2 0.155119 0.511797 0.191540 11.00000 -1.20000 AFIX 0 C27 1 0.402736 0.429483 0.356245 11.00000 0.02238 0.01844 = 0.02859 -0.00036 -0.00488 -0.00333 AFIX 137 H27A 2 0.525646 0.451726 0.317241 11.00000 -1.50000 H27B 2 0.432562 0.371963 0.420008 11.00000 -1.50000 H27C 2 0.343229 0.528402 0.391707 11.00000 -1.50000 AFIX 0 N21 3 0.261193 0.332861 0.264814 11.00000 0.01485 0.01264 = 0.01925 0.00265 -0.00012 0.00117 AFIX 13 H21 2 0.318196 0.238110 0.234363 11.00000 0.04021 AFIX 0 MOLE 3 C31 1 0.740690 1.120332 0.555243 11.00000 0.02489 0.02125 = 0.01608 0.00155 -0.00041 0.00664 C32 1 0.574522 1.000910 0.539179 11.00000 0.02639 0.01825 = 0.02257 0.00526 -0.00029 0.00140 AFIX 43 H32 2 0.575104 0.922942 0.586845 11.00000 -1.20000 AFIX 0 O31A 4 0.749775 1.226308 0.499880 11.00000 0.02806 0.02371 = 0.02639 0.00818 -0.00393 -0.00068 O31B 4 0.876610 1.099896 0.636491 11.00000 0.02989 0.02397 = 0.03114 0.00937 -0.01166 -0.00350 AFIX 147 H31B 2 0.957731 1.177743 0.650983 11.00000 0.06008 HKLF 4 REM 07skc0014 in P-1 REM R1 = 0.0761 for 2106 Fo > 4sig(Fo) and 0.1131 for all 2952 data REM 176 parameters refined using 0 restraints END WGHT 0.0000 1.6340 REM Highest difference peak 0.315, deepest hole -0.310, 1-sigma level 0.078 Q1 1 0.4688 0.2504 0.1026 11.00000 0.05 0.32 Q2 1 0.3010 0.9380 0.1202 11.00000 0.05 0.29 Q3 1 -0.4256 0.2260 0.1066 11.00000 0.05 0.29 Q4 1 0.3679 0.4812 0.1827 11.00000 0.05 0.28 Q5 1 0.4486 0.8860 0.1307 11.00000 0.05 0.28 Q6 1 0.2100 0.6422 0.2638 11.00000 0.05 0.28 Q7 1 0.0669 -0.0999 0.1441 11.00000 0.05 0.28 Q8 1 -0.0409 0.2602 0.4663 11.00000 0.05 0.27 Q9 1 0.7426 1.3220 0.5817 11.00000 0.05 0.27 Q10 1 0.2524 0.3870 0.2108 11.00000 0.05 0.27