TITL 06skc0078p1 in P1 CELL 0.71073 6.1782 7.5786 8.0969 100.526 91.585 107.060 ZERR 1.00 0.0003 0.0003 0.0003 0.002 0.002 0.002 LATT -1 SFAC C H N O UNIT 12 25 1 5 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O2 O1B HTAB N25 O1B EQIV_$1 x-1, y, z HTAB O2 O4B_$1 HTAB N25 O1A_$1 EQIV_$2 x, y-1, z HTAB O4A O1A_$2 EQIV_$3 x, y+1, z HTAB N25 O2_$3 FMAP 2 PLAN 10 SIZE 0.04 0.10 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.023500 0.130600 FVAR 2.14861 MOLE 1 C1 1 0.887975 0.362772 0.632484 11.00000 0.02180 0.01677 = 0.01641 0.00219 0.00170 0.00612 C2 1 0.933635 0.186134 0.671539 11.00000 0.01719 0.01858 = 0.02553 0.00796 0.00212 0.00472 AFIX 13 H2 2 1.035709 0.223814 0.778263 11.00000 -1.20000 AFIX 0 C3 1 1.053373 0.098376 0.531762 11.00000 0.02688 0.01643 = 0.02437 0.00641 0.00569 0.00746 AFIX 23 H3A 2 0.953710 0.055678 0.425192 11.00000 -1.20000 H3B 2 1.194929 0.193121 0.513435 11.00000 -1.20000 AFIX 0 C4 1 1.108941 -0.067909 0.582202 11.00000 0.01794 0.01557 = 0.02486 0.00393 0.00514 0.00444 O1A 4 1.060608 0.497397 0.618810 11.00000 0.02020 0.01539 = 0.03216 0.00720 0.00212 0.00430 O1B 4 0.685853 0.361730 0.619984 11.00000 0.01963 0.01911 = 0.02744 0.00835 0.00360 0.00754 O2 4 0.729226 0.051734 0.696682 11.00000 0.01983 0.02189 = 0.04889 0.01781 0.00961 0.00699 AFIX 147 H2A 2 0.617803 0.085539 0.669021 11.00000 -1.50000 AFIX 0 O4A 4 0.973585 -0.231996 0.504339 11.00000 0.03096 0.01512 = 0.03757 0.00497 -0.00822 0.00636 AFIX 147 H4A 2 1.005632 -0.317900 0.542696 11.00000 -1.50000 AFIX 0 O4B 4 1.260217 -0.047959 0.688501 11.00000 0.02372 0.02013 = 0.03794 0.00649 -0.00577 0.00323 MOLE 2 C21 1 0.273896 0.244518 1.124578 11.00000 0.02650 0.02483 = 0.02622 0.01092 0.00706 0.00494 AFIX 137 H21A 2 0.278658 0.159963 1.018515 11.00000 -1.50000 H21B 2 0.126888 0.269332 1.125985 11.00000 -1.50000 H21C 2 0.293867 0.185345 1.219515 11.00000 -1.50000 AFIX 0 C22 1 0.465732 0.431085 1.139823 11.00000 0.02304 0.02429 = 0.01845 0.00431 0.00182 0.00671 C23 1 0.438136 0.496782 0.973002 11.00000 0.01671 0.01767 = 0.01896 0.00336 0.00151 0.00439 AFIX 23 H23A 2 0.467389 0.402011 0.882153 11.00000 -1.20000 H23B 2 0.275735 0.487548 0.954842 11.00000 -1.20000 AFIX 0 C24 1 0.575669 0.691209 0.941793 11.00000 0.01916 0.01914 = 0.01993 0.00356 0.00162 0.00550 C26 1 0.436057 0.567130 1.296664 11.00000 0.03605 0.03034 = 0.02020 0.00133 0.00250 0.01017 AFIX 137 H26A 2 0.296097 0.599572 1.278608 11.00000 -1.50000 H26B 2 0.566255 0.681885 1.316967 11.00000 -1.50000 H26C 2 0.426866 0.506816 1.394581 11.00000 -1.50000 AFIX 0 C27 1 0.692155 0.389596 1.162962 11.00000 0.02734 0.02776 = 0.02963 0.00887 -0.00201 0.01012 AFIX 137 H27A 2 0.688103 0.323079 1.256420 11.00000 -1.50000 H27B 2 0.816588 0.508302 1.188080 11.00000 -1.50000 H27C 2 0.716339 0.310917 1.059158 11.00000 -1.50000 AFIX 0 C28 1 0.486544 0.850149 1.024463 11.00000 0.02869 0.01692 = 0.02806 0.00467 0.00696 0.00788 AFIX 137 H28A 2 0.515073 0.871165 1.147222 11.00000 -1.50000 H28B 2 0.322786 0.816003 0.994094 11.00000 -1.50000 H28C 2 0.564396 0.965603 0.985295 11.00000 -1.50000 AFIX 0 C29 1 0.832404 0.744818 0.979276 11.00000 0.01768 0.02184 = 0.02881 0.00408 0.00124 0.00142 AFIX 137 H29A 2 0.906024 0.856866 0.933803 11.00000 -1.50000 H29B 2 0.886359 0.640242 0.926627 11.00000 -1.50000 H29C 2 0.869898 0.771814 1.101498 11.00000 -1.50000 AFIX 0 N25 3 0.534783 0.672919 0.751725 11.00000 0.01666 0.01568 = 0.02425 0.00526 0.00239 0.00393 AFIX 137 H25A 2 0.597808 0.586809 0.696764 11.00000 -1.50000 H25B 2 0.599496 0.786503 0.723494 11.00000 -1.50000 H25C 2 0.382679 0.634544 0.721640 11.00000 -1.50000 HKLF 4 REM 06skc0078p1 in P1 REM R1 = 0.0378 for 1540 Fo > 4sig(Fo) and 0.0407 for all 1616 data REM 171 parameters refined using 3 restraints END WGHT 0.0235 0.1306 REM Highest difference peak 0.184, deepest hole -0.186, 1-sigma level 0.042 Q1 1 0.9146 0.2851 0.6662 11.00000 0.05 0.18 Q2 1 0.5303 0.7646 0.9888 11.00000 0.05 0.18 Q3 1 0.6918 0.7139 0.9655 11.00000 0.05 0.17 Q4 1 0.5121 0.6002 0.9658 11.00000 0.05 0.17 Q5 1 0.9855 0.1490 0.6019 11.00000 0.05 0.16 Q6 1 0.2631 0.6615 1.4815 11.00000 0.05 0.16 Q7 1 0.5719 0.4075 1.1335 11.00000 0.05 0.15 Q8 1 1.2942 0.2636 0.7124 11.00000 0.05 0.15 Q9 1 1.0982 0.1554 0.6614 11.00000 0.05 0.15 Q10 1 1.1795 0.4862 0.6914 11.00000 0.05 0.15