TITL jsib001 in P2(1)2(1)2(1) CELL 0.71073 10.0096 12.4633 16.4230 90.000 90.000 90.000 ZERR 4.00 0.0041 0.0050 0.0065 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O F NA P UNIT 64 104 8 12 24 4 4 TEMP -153 SIZE 0.08 0.10 0.20 L.S. 20 BOND $H FMAP 2 PLAN 20 ACTA 50 TWIN CONF WPDB WGHT 0.036400 0.013800 BASF 0.36164 FVAR 0.72760 NA 6 0.997401 0.911431 0.860549 11.00000 0.02425 0.02873 = 0.02447 0.00011 -0.00076 -0.00328 O1 4 0.902249 0.974112 0.735105 11.00000 0.03261 0.04473 = 0.02789 0.00068 -0.00905 -0.00367 O2 4 0.928055 0.761225 0.780474 11.00000 0.03883 0.03981 = 0.02837 -0.00351 -0.00790 -0.00708 O3 4 0.925871 0.764223 0.946911 11.00000 0.03665 0.02148 = 0.03386 -0.00424 0.00103 -0.00120 P1 7 1.312031 0.928347 0.802045 11.00000 0.02386 0.03153 = 0.02524 0.00686 0.00116 0.00040 F1 5 1.427639 0.845471 0.781189 11.00000 0.04084 0.04204 = 0.03785 0.00249 0.00706 0.01246 F2 5 1.384167 0.958786 0.885431 11.00000 0.02668 0.03471 = 0.03232 0.00502 -0.00574 -0.00189 F3 5 1.389616 1.022452 0.756577 11.00000 0.03657 0.04110 = 0.04260 0.01841 0.01167 -0.00279 F4 5 1.191855 1.010287 0.824868 11.00000 0.02714 0.03433 = 0.03490 0.00868 0.00211 0.00422 F5 5 1.236601 0.898772 0.719375 11.00000 0.04438 0.05723 = 0.02566 0.00274 -0.00661 -0.00261 F6 5 1.229617 0.834949 0.848592 11.00000 0.03370 0.02648 = 0.03494 0.00688 0.00107 -0.00557 N1 3 0.821018 1.046126 0.894104 11.00000 0.02316 0.03425 = 0.02804 0.00305 -0.00706 -0.00016 N2 3 1.012609 0.964090 1.008205 11.00000 0.02231 0.02110 = 0.02233 0.00311 0.00055 0.00050 C1 1 0.952766 1.069030 1.019992 11.00000 0.01979 0.02662 = 0.02432 0.00123 0.00348 -0.00143 C2 1 0.987644 1.130480 1.087180 11.00000 0.02600 0.03208 = 0.03310 -0.00368 0.00031 -0.00023 AFIX 43 H2A 2 1.043882 1.100263 1.127744 11.00000 -1.20000 AFIX 0 C3 1 0.942504 1.234680 1.096524 11.00000 0.02886 0.03720 = 0.04415 -0.01203 0.00481 -0.00051 AFIX 43 H3A 2 0.967109 1.275477 1.143028 11.00000 -1.20000 AFIX 0 C4 1 0.861668 1.278303 1.037667 11.00000 0.04400 0.02714 = 0.06307 -0.00821 0.00078 0.01025 AFIX 43 H4A 2 0.832997 1.350696 1.042414 11.00000 -1.20000 AFIX 0 C5 1 0.821752 1.217744 0.971646 11.00000 0.03819 0.03300 = 0.05232 0.00297 -0.00927 0.01364 AFIX 43 H5A 2 0.763875 1.248618 0.932241 11.00000 -1.20000 AFIX 0 C6 1 0.865128 1.111102 0.961553 11.00000 0.02222 0.02784 = 0.03247 0.00052 -0.00117 -0.00026 C7 1 0.699597 0.986386 0.917341 11.00000 0.03144 0.05647 = 0.03712 -0.00191 -0.00134 -0.01221 AFIX 33 H7A 2 0.628455 1.037163 0.931336 11.00000 -1.50000 H7B 2 0.719041 0.940803 0.964497 11.00000 -1.50000 H7C 2 0.670650 0.941516 0.871625 11.00000 -1.50000 AFIX 0 C8 1 0.797833 1.106912 0.818548 11.00000 0.03340 0.04062 = 0.03880 0.00879 -0.00615 0.00707 AFIX 23 H8A 2 0.873745 1.156392 0.809428 11.00000 -1.20000 H8B 2 0.716038 1.150799 0.824814 11.00000 -1.20000 AFIX 0 C9 1 0.782447 1.034654 0.744835 11.00000 0.03443 0.06225 = 0.03168 0.01177 -0.01380 0.00499 AFIX 23 H9A 2 0.705613 0.985699 0.752624 11.00000 -1.20000 H9B 2 0.765822 1.078466 0.695584 11.00000 -1.20000 AFIX 0 C10 1 0.895232 0.888549 0.676316 11.00000 0.05212 0.05491 = 0.02558 -0.00194 -0.00755 -0.00899 AFIX 23 H10A 2 0.985335 0.875610 0.653477 11.00000 -1.20000 H10B 2 0.835741 0.910260 0.631065 11.00000 -1.20000 AFIX 0 C11 1 0.843371 0.786178 0.713755 11.00000 0.04887 0.05183 = 0.03743 -0.01045 -0.01331 -0.00914 AFIX 23 H11A 2 0.750276 0.796046 0.732683 11.00000 -1.20000 H11B 2 0.844958 0.727365 0.673247 11.00000 -1.20000 AFIX 0 C12 1 0.881811 0.670779 0.827016 11.00000 0.04219 0.02562 = 0.04447 -0.00445 -0.00140 -0.01163 AFIX 23 H12A 2 0.896859 0.603613 0.796168 11.00000 -1.20000 H12B 2 0.784894 0.677748 0.837815 11.00000 -1.20000 AFIX 0 C13 1 0.956059 0.667524 0.904503 11.00000 0.03544 0.02441 = 0.04219 -0.00670 0.00802 -0.00610 AFIX 23 H13A 2 0.928359 0.604516 0.937097 11.00000 -1.20000 H13B 2 1.053258 0.662452 0.894042 11.00000 -1.20000 AFIX 0 C14 1 0.983032 0.769675 1.026199 11.00000 0.05174 0.02293 = 0.02874 0.00609 0.00387 -0.00657 AFIX 23 H14A 2 1.080696 0.757723 1.023316 11.00000 -1.20000 H14B 2 0.943495 0.713982 1.061791 11.00000 -1.20000 AFIX 0 C15 1 0.953889 0.879675 1.059615 11.00000 0.03544 0.02853 = 0.02362 0.00311 0.00663 -0.00314 AFIX 23 H15A 2 0.855990 0.890161 1.062806 11.00000 -1.20000 H15B 2 0.990591 0.885409 1.115423 11.00000 -1.20000 AFIX 0 C16 1 1.157914 0.968463 1.022268 11.00000 0.02533 0.03683 = 0.03112 -0.00295 -0.00121 0.00745 AFIX 33 H16A 2 1.175267 0.988543 1.078984 11.00000 -1.50000 H16B 2 1.197965 1.021863 0.985899 11.00000 -1.50000 H16C 2 1.197138 0.897890 1.011272 11.00000 -1.50000 HKLF 4 REM jsib001 in P2(1)2(1)2(1) REM R1 = 0.0471 for 3502 Fo > 4sig(Fo) and 0.0718 for all 4674 data REM 263 parameters refined using 0 restraints END WGHT 0.0300 0.1628 REM Highest difference peak 0.239, deepest hole -0.258, 1-sigma level 0.054 Q1 1 0.9944 0.9213 0.9701 11.00000 0.05 0.24 Q2 1 0.7149 0.9181 0.8847 11.00000 0.05 0.22 Q3 1 1.0008 0.7971 0.7433 11.00000 0.05 0.21 Q4 1 0.7272 0.9692 0.9842 11.00000 0.05 0.21 Q5 1 0.9135 0.9045 1.1347 11.00000 0.05 0.21 Q6 1 0.9232 1.0916 0.9844 11.00000 0.05 0.21 Q7 1 0.8228 1.0631 0.8526 11.00000 0.05 0.20 Q8 1 1.4854 0.8979 0.7817 11.00000 0.05 0.20 Q9 1 1.1101 0.8490 0.7198 11.00000 0.05 0.19 Q10 1 0.9156 0.7484 1.0003 11.00000 0.05 0.19 Q11 1 0.8806 0.8951 0.9384 11.00000 0.05 0.19 Q12 1 0.9462 0.9190 0.8037 11.00000 0.05 0.19 Q13 1 1.0558 0.8830 0.7586 11.00000 0.05 0.19 Q14 1 0.8749 1.2364 1.0692 11.00000 0.05 0.18 Q15 1 1.2599 0.9267 0.7458 11.00000 0.05 0.18 Q16 1 0.8753 0.7967 0.8930 11.00000 0.05 0.18 Q17 1 1.2151 0.9621 0.7902 11.00000 0.05 0.18 Q18 1 0.6379 1.2598 1.0041 11.00000 0.05 0.18 Q19 1 0.9751 0.8151 0.9241 11.00000 0.05 0.18 Q20 1 1.3885 0.9048 0.7616 11.00000 0.05 0.18