TITL 2009skc0163 in P-1 CELL 0.71073 9.4410 10.7119 13.1912 73.838 86.183 70.395 ZERR 4.00 0.0003 0.0003 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H O UNIT 44 96 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 OMIT -1 1 1 SIZE 0.16 0.20 0.32 ACTA HTAB O2 O22 EQIV_$1 -x+2, -y, -z HTAB O1 O2_$1 EQIV_$2 x-1, y+1, z HTAB O21 O1_$2 EQIV_$3 -x+1, -y+1, -z HTAB O22 O21_$3 BOND $H L.S. 8 TEMP -153.00 WGHT 0.055200 0.329600 FVAR 1.00463 MOLE 1 C1 1 0.851842 -0.192633 0.136130 11.00000 0.02160 0.01878 = 0.02454 -0.00529 0.00266 -0.00197 C2 1 0.809688 -0.070154 0.037657 11.00000 0.02920 0.02107 = 0.03075 -0.00348 0.00679 -0.00103 AFIX 23 H2A 2 0.879070 -0.093057 -0.019157 11.00000 -1.20000 H2B 2 0.706650 -0.054417 0.013219 11.00000 -1.20000 AFIX 0 C3 1 1.005610 -0.208442 0.180554 11.00000 0.02158 0.02384 = 0.03800 -0.00974 0.00732 -0.00498 AFIX 23 H3A 2 1.000389 -0.120245 0.193367 11.00000 -1.20000 H3B 2 1.026244 -0.279381 0.249396 11.00000 -1.20000 AFIX 0 C4 1 0.861465 -0.320680 0.100827 11.00000 0.02678 0.02258 = 0.02093 -0.00770 0.00192 -0.00259 AFIX 23 H4A 2 0.764791 -0.302318 0.065014 11.00000 -1.20000 H4B 2 0.940627 -0.332370 0.047789 11.00000 -1.20000 AFIX 0 C5 1 0.894903 -0.456796 0.187040 11.00000 0.02488 0.02446 = 0.02110 -0.00685 0.00166 -0.00608 AFIX 23 H5A 2 0.972581 -0.463340 0.236940 11.00000 -1.20000 H5B 2 0.802558 -0.458160 0.226908 11.00000 -1.20000 AFIX 0 C6 1 0.949527 -0.580826 0.142339 11.00000 0.02777 0.02338 = 0.02721 -0.00813 0.00236 -0.00503 AFIX 23 H6A 2 1.033455 -0.572266 0.094800 11.00000 -1.20000 H6B 2 0.866775 -0.579610 0.099354 11.00000 -1.20000 AFIX 0 C7 1 1.002527 -0.718799 0.225817 11.00000 0.02731 0.02299 = 0.04100 -0.00509 -0.00078 -0.00697 AFIX 33 H7A 2 1.035842 -0.793430 0.191287 11.00000 -1.50000 H7B 2 0.919469 -0.729564 0.272224 11.00000 -1.50000 H7C 2 1.086380 -0.722208 0.267667 11.00000 -1.50000 AFIX 0 C8 1 0.738755 -0.170410 0.224599 11.00000 0.02125 0.02260 = 0.02543 -0.00934 0.00266 -0.00460 AFIX 23 H8A 2 0.771760 -0.252717 0.285868 11.00000 -1.20000 H8B 2 0.743836 -0.091197 0.247121 11.00000 -1.20000 AFIX 0 C9 1 0.574744 -0.144182 0.197625 11.00000 0.02211 0.02586 = 0.02880 -0.00975 0.00295 -0.00555 AFIX 23 H9A 2 0.570141 -0.211470 0.160582 11.00000 -1.20000 H9B 2 0.532714 -0.050857 0.148890 11.00000 -1.20000 AFIX 0 C10 1 0.478418 -0.155753 0.295180 11.00000 0.02541 0.03092 = 0.03662 -0.01222 0.00756 -0.01073 AFIX 23 H10A 2 0.513659 -0.251937 0.340146 11.00000 -1.20000 H10B 2 0.492074 -0.096078 0.336456 11.00000 -1.20000 AFIX 0 C11 1 0.312120 -0.114716 0.268165 11.00000 0.02451 0.04354 = 0.05404 -0.01484 0.00917 -0.01161 AFIX 33 H11A 2 0.255724 -0.123568 0.333398 11.00000 -1.50000 H11B 2 0.297400 -0.175099 0.229007 11.00000 -1.50000 H11C 2 0.275994 -0.019015 0.224670 11.00000 -1.50000 AFIX 0 C21 1 0.470548 0.355923 0.224678 11.00000 0.01946 0.01836 = 0.02106 -0.00500 0.00251 -0.00305 C22 1 0.495851 0.487322 0.155251 11.00000 0.02291 0.01991 = 0.02504 -0.00236 0.00489 -0.00106 AFIX 23 H22A 2 0.501575 0.544963 0.200882 11.00000 -1.20000 H22B 2 0.593729 0.461456 0.120758 11.00000 -1.20000 AFIX 0 C23 1 0.433779 0.277408 0.154635 11.00000 0.02325 0.02546 = 0.02265 -0.00920 0.00278 -0.00232 AFIX 23 H23A 2 0.416044 0.193964 0.200630 11.00000 -1.20000 H23B 2 0.339119 0.336191 0.114056 11.00000 -1.20000 AFIX 0 C24 1 0.618722 0.270127 0.288329 11.00000 0.01904 0.02055 = 0.02434 -0.00451 0.00064 -0.00464 AFIX 23 H24A 2 0.697499 0.241666 0.238083 11.00000 -1.20000 H24B 2 0.648214 0.330913 0.320939 11.00000 -1.20000 AFIX 0 C25 1 0.619439 0.141439 0.375234 11.00000 0.02486 0.02150 = 0.02716 -0.00354 0.00017 -0.00601 AFIX 23 H25A 2 0.553475 0.169146 0.432280 11.00000 -1.20000 H25B 2 0.578009 0.084724 0.346043 11.00000 -1.20000 AFIX 0 C26 1 0.777291 0.055226 0.421360 11.00000 0.02816 0.02512 = 0.02985 -0.00277 -0.00303 -0.00474 AFIX 23 H26A 2 0.844454 0.032230 0.363529 11.00000 -1.20000 H26B 2 0.816341 0.110521 0.453897 11.00000 -1.20000 AFIX 0 C27 1 0.781193 -0.077737 0.504108 11.00000 0.04125 0.02833 = 0.03258 0.00087 -0.00624 -0.00331 AFIX 33 H27A 2 0.884653 -0.129065 0.531146 11.00000 -1.50000 H27B 2 0.744817 -0.133955 0.471982 11.00000 -1.50000 H27C 2 0.716617 -0.055628 0.562365 11.00000 -1.50000 AFIX 0 C28 1 0.334302 0.390707 0.295408 11.00000 0.01849 0.02267 = 0.02241 -0.00582 0.00188 -0.00573 AFIX 23 H28A 2 0.244030 0.445764 0.249000 11.00000 -1.20000 H28B 2 0.319026 0.303377 0.335432 11.00000 -1.20000 AFIX 0 C29 1 0.342857 0.469094 0.374203 11.00000 0.02763 0.02763 = 0.02905 -0.01259 0.00736 -0.01078 AFIX 23 H29A 2 0.436899 0.418983 0.417537 11.00000 -1.20000 H29B 2 0.346882 0.561131 0.334911 11.00000 -1.20000 AFIX 0 C30 1 0.209660 0.486584 0.446844 11.00000 0.02837 0.02732 = 0.02204 -0.00812 0.00543 -0.00721 AFIX 23 H30A 2 0.115381 0.529300 0.403292 11.00000 -1.20000 H30B 2 0.210823 0.394587 0.490446 11.00000 -1.20000 AFIX 0 C31 1 0.210099 0.574403 0.519085 11.00000 0.05692 0.04497 = 0.03765 -0.02325 0.01922 -0.02103 AFIX 33 H31A 2 0.121826 0.582304 0.563512 11.00000 -1.50000 H31B 2 0.206996 0.666302 0.476510 11.00000 -1.50000 H31C 2 0.301759 0.531408 0.563964 11.00000 -1.50000 AFIX 0 O1 3 1.127125 -0.245964 0.113105 11.00000 0.02324 0.02688 = 0.05268 -0.00787 0.01477 -0.00217 AFIX 147 H1 2 1.126016 -0.176550 0.063534 11.00000 -1.50000 AFIX 0 O2 3 0.815573 0.054563 0.054963 11.00000 0.03221 0.01932 = 0.05854 -0.00579 0.00912 -0.00138 AFIX 147 H2 2 0.732835 0.095839 0.077610 11.00000 -1.50000 AFIX 0 O21 3 0.380660 0.567176 0.075656 11.00000 0.03091 0.02631 = 0.02715 0.00123 0.00494 0.00705 AFIX 147 H21 2 0.305326 0.613163 0.102776 11.00000 -1.50000 AFIX 0 O22 3 0.548089 0.236753 0.082114 11.00000 0.03543 0.02569 = 0.02814 -0.01042 0.01140 -0.00366 AFIX 147 H22 2 0.560098 0.307155 0.040040 11.00000 -1.50000 HKLF 4 REM 2009skc0163 in P-1 REM R1 = 0.0528 for 3893 Fo > 4sig(Fo) and 0.0835 for all 5523 data REM 239 parameters refined using 0 restraints END WGHT 0.0489 0.3719 REM Highest difference peak 0.209, deepest hole -0.228, 1-sigma level 0.045 Q1 1 0.8544 -0.2399 0.1195 11.00000 0.05 0.21 Q2 1 0.4763 0.4162 0.1895 11.00000 0.05 0.20 Q3 1 1.0968 -0.2171 0.0397 11.00000 0.05 0.19 Q4 1 0.0758 0.4741 0.4388 11.00000 0.05 0.18 Q5 1 0.2836 0.6234 0.5032 11.00000 0.05 0.18 Q6 1 1.1949 -0.1043 0.0470 11.00000 0.05 0.17 Q7 1 0.4487 0.3280 0.1931 11.00000 0.05 0.17 Q8 1 0.9176 -0.1997 0.1570 11.00000 0.05 0.16 Q9 1 0.4131 0.3769 0.2514 11.00000 0.05 0.16 Q10 1 0.4417 0.6409 0.0469 11.00000 0.05 0.16