TITL 06skc0016p-1 in P-1 CELL 0.71073 6.1332 10.2547 13.7444 98.274 93.850 94.425 ZERR 2.00 0.0004 0.0007 0.0006 0.003 0.004 0.003 LATT 1 SFAC C H N S O UNIT 30 54 2 2 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x, -y, -z+1 HTAB N25 O1A_$1 EQIV_$2 x-1, y-1, z HTAB N25 O1B_$2 HTAB N25 O1A_$2 HTAB N25 S1_$2 EQIV_$3 x, y-1, z HTAB N25 O1C_$3 FMAP 2 PLAN 10 SIZE 0.01 0.05 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.033900 0.608200 FVAR 0.92427 MOLE 1 C4 1 0.458385 0.308661 0.959035 11.00000 0.04026 0.02268 = 0.02199 0.00353 -0.00501 -0.00633 C3 1 0.599317 0.314037 0.885201 11.00000 0.03145 0.02734 = 0.03136 0.00636 -0.00428 0.00387 AFIX 43 H3 2 0.736277 0.277374 0.891373 11.00000 -1.20000 AFIX 0 C2 1 0.546418 0.371586 0.802104 11.00000 0.02622 0.02751 = 0.02866 0.00420 0.00275 0.00220 AFIX 43 H2 2 0.645491 0.374071 0.752023 11.00000 -1.20000 AFIX 0 C1 1 0.345892 0.425502 0.793496 11.00000 0.02297 0.01880 = 0.02322 0.00263 0.00040 -0.00168 C6 1 0.203666 0.422958 0.866878 11.00000 0.02666 0.02585 = 0.02726 0.00053 0.00248 0.00059 AFIX 43 H6 2 0.067739 0.460884 0.861144 11.00000 -1.20000 AFIX 0 C5 1 0.259701 0.364866 0.949060 11.00000 0.03605 0.02988 = 0.02417 0.00261 0.00702 -0.00587 AFIX 43 H5 2 0.161124 0.363322 0.999407 11.00000 -1.20000 AFIX 0 C7 1 0.516182 0.240864 1.046534 11.00000 0.06230 0.03393 = 0.03125 0.01190 -0.00685 -0.00421 AFIX 137 H7A 2 0.476924 0.145476 1.029217 11.00000 -1.50000 H7B 2 0.435074 0.275898 1.102147 11.00000 -1.50000 H7C 2 0.674087 0.257185 1.065066 11.00000 -1.50000 AFIX 0 S1 4 0.277699 0.500127 0.688326 11.00000 0.02039 0.02380 = 0.02386 0.00583 -0.00197 0.00047 O1A 5 0.378194 0.426136 0.606943 11.00000 0.03810 0.03138 = 0.01967 0.00047 -0.00129 0.00526 O1B 5 0.373469 0.636858 0.709397 11.00000 0.02675 0.02142 = 0.02713 0.00444 0.00135 -0.00057 O1C 5 0.039620 0.489135 0.675871 11.00000 0.01977 0.03721 = 0.04881 0.01861 -0.00410 -0.00198 MOLE 2 C24 1 -0.159005 -0.206408 0.602014 11.00000 0.01923 0.01907 = 0.02385 0.00396 0.00000 -0.00183 C23 1 -0.122262 -0.156842 0.713850 11.00000 0.02160 0.02452 = 0.02346 0.00376 0.00229 0.00017 AFIX 23 H23A 2 -0.045378 -0.225026 0.743171 11.00000 -1.20000 H23B 2 -0.269305 -0.157398 0.739498 11.00000 -1.20000 AFIX 0 C22 1 0.001668 -0.021822 0.757707 11.00000 0.02684 0.02250 = 0.02524 -0.00043 0.00195 -0.00116 C21 1 -0.039004 -0.001624 0.867306 11.00000 0.04112 0.03115 = 0.02689 -0.00105 0.00131 -0.00223 AFIX 137 H21A 2 0.044192 0.079951 0.900390 11.00000 -1.50000 H21B 2 0.008594 -0.076896 0.897243 11.00000 -1.50000 H21C 2 -0.195840 0.005006 0.874456 11.00000 -1.50000 AFIX 0 C28 1 0.049281 -0.210319 0.547486 11.00000 0.02136 0.02764 = 0.02576 0.00545 0.00202 -0.00215 AFIX 137 H28A 2 0.159123 -0.253410 0.583652 11.00000 -1.50000 H28B 2 0.106993 -0.119869 0.542627 11.00000 -1.50000 H28C 2 0.015650 -0.260191 0.481116 11.00000 -1.50000 AFIX 0 C29 1 -0.333358 -0.137952 0.548644 11.00000 0.02504 0.02546 = 0.02877 0.00433 -0.00227 0.00374 AFIX 137 H29A 2 -0.363555 -0.183139 0.480686 11.00000 -1.50000 H29B 2 -0.280110 -0.045489 0.548085 11.00000 -1.50000 H29C 2 -0.468273 -0.141306 0.582918 11.00000 -1.50000 AFIX 0 C27 1 -0.080690 0.094515 0.712514 11.00000 0.04288 0.02482 = 0.03392 0.00243 0.00078 -0.00176 AFIX 137 H27A 2 -0.240187 0.093036 0.714898 11.00000 -1.50000 H27B 2 -0.043869 0.087646 0.643779 11.00000 -1.50000 H27C 2 -0.010906 0.177578 0.749838 11.00000 -1.50000 AFIX 0 C26 1 0.250109 -0.021272 0.750230 11.00000 0.02845 0.03554 = 0.04128 -0.00707 -0.00167 -0.00575 AFIX 137 H26A 2 0.283179 -0.018200 0.681780 11.00000 -1.50000 H26B 2 0.301313 -0.101747 0.771329 11.00000 -1.50000 H26C 2 0.324582 0.056483 0.792802 11.00000 -1.50000 AFIX 0 N25 3 -0.253187 -0.348360 0.595091 11.00000 0.01975 0.02212 = 0.02184 0.00349 -0.00046 -0.00068 AFIX 137 H25A 2 -0.292704 -0.382028 0.530853 11.00000 -1.50000 H25B 2 -0.373114 -0.351597 0.630512 11.00000 -1.50000 H25C 2 -0.150443 -0.396916 0.619741 11.00000 -1.50000 HKLF 4 REM 06skc0016p-1 in P-1 REM R1 = 0.0568 for 2713 Fo > 4sig(Fo) and 0.0932 for all 3857 data REM 188 parameters refined using 0 restraints END WGHT 0.0344 0.5988 REM Highest difference peak 0.286, deepest hole -0.420, 1-sigma level 0.061 Q1 1 0.3083 0.4615 0.7579 11.00000 0.05 0.29 Q2 1 -0.2520 -0.1723 0.5763 11.00000 0.05 0.24 Q3 1 -0.0625 -0.0862 0.7461 11.00000 0.05 0.24 Q4 1 0.3503 0.5784 0.6628 11.00000 0.05 0.23 Q5 1 0.1065 -0.0380 0.7635 11.00000 0.05 0.22 Q6 1 0.4579 0.6522 0.7999 11.00000 0.05 0.22 Q7 1 0.3204 0.3823 0.5540 11.00000 0.05 0.22 Q8 1 0.5416 0.3683 0.9550 11.00000 0.05 0.22 Q9 1 -0.1471 0.0645 0.9410 11.00000 0.05 0.22 Q10 1 0.4771 0.2878 0.9006 11.00000 0.05 0.22