TITL marc in C2/c CELL 0.71073 24.4446 7.2407 17.6572 90.000 101.424 90.000 ZERR 8.00 0.0074 0.0023 0.0054 0.000 0.004 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H O UNIT 136 160 32 L.S. 10 ACTA 50 BOND $H FMAP 2 PLAN -4 OMIT 2 0 0 OMIT -9 1 2 SIZE 0.440 0.557 0.600 HTAB EQIV $1 -x, -y+1, -z+2 HTAB O4 O3_$1 CONF TEMP -73.000 WGHT 0.070600 1.502100 FVAR 0.15655 O1 3 0.203089 0.558741 0.915318 11.00000 0.02235 0.03864 = 0.05117 -0.00473 0.00917 0.00576 O2 3 0.114873 0.556560 0.848076 11.00000 0.02553 0.02765 = 0.02465 -0.00341 0.00772 0.00037 O3 3 0.064890 0.515418 1.000765 11.00000 0.02650 0.02898 = 0.04486 0.01267 0.01436 -0.00133 O4 3 -0.022554 0.770459 0.927592 11.00000 0.01754 0.03401 = 0.03783 0.00959 0.00684 -0.00056 AFIX 83 H4A 2 -0.028337 0.676840 0.952983 11.00000 -1.50000 AFIX 0 C1 1 0.121210 0.934103 0.931370 11.00000 0.02148 0.02038 = 0.01946 0.00113 0.00571 -0.00133 C2 1 0.132227 0.729225 0.964655 11.00000 0.01717 0.02252 = 0.02002 0.00321 0.00461 -0.00111 C3 1 0.074098 0.659723 0.969448 11.00000 0.02053 0.02373 = 0.02026 -0.00037 0.00709 -0.00206 C4 1 0.033139 0.794577 0.933804 11.00000 0.01757 0.02662 = 0.02032 0.00011 0.00570 0.00056 C5 1 0.057749 0.944529 0.910779 11.00000 0.02210 0.02495 = 0.01972 0.00009 0.00708 0.00217 C6 1 0.119392 0.935609 0.785931 11.00000 0.03508 0.02753 = 0.02633 0.00281 0.01005 0.00028 AFIX 43 H6A 2 0.081375 0.898717 0.777647 11.00000 -1.20000 AFIX 0 C7 1 0.144985 0.957305 0.722848 11.00000 0.05394 0.04096 = 0.02535 0.00687 0.01459 0.00853 AFIX 43 H7A 2 0.124502 0.934633 0.672113 11.00000 -1.20000 AFIX 0 C8 1 0.200154 1.011778 0.733826 11.00000 0.04968 0.05320 = 0.03897 0.02062 0.02939 0.01730 AFIX 43 H8A 2 0.217724 1.027238 0.690831 11.00000 -1.20000 AFIX 0 C9 1 0.229539 1.043565 0.807954 11.00000 0.02972 0.05722 = 0.04656 0.02155 0.01957 0.00883 AFIX 43 H9A 2 0.267543 1.080444 0.815822 11.00000 -1.20000 AFIX 0 C10 1 0.204019 1.022092 0.871159 11.00000 0.02471 0.03805 = 0.03418 0.01203 0.01035 0.00379 AFIX 43 H10 2 0.224704 1.045273 0.921736 11.00000 -1.20000 AFIX 0 C11 1 0.148401 0.966909 0.861070 11.00000 0.02551 0.01993 = 0.02468 0.00492 0.01070 0.00289 C12 1 0.141005 1.081703 0.993728 11.00000 0.03428 0.02827 = 0.02988 -0.00699 0.00903 -0.00587 AFIX 137 H12A 2 0.134460 1.204938 0.970774 11.00000 -1.50000 H12B 2 0.180953 1.065472 1.014559 11.00000 -1.50000 H12C 2 0.120183 1.068506 1.035482 11.00000 -1.50000 AFIX 0 C13 1 0.155110 0.605495 0.907705 11.00000 0.02092 0.01897 = 0.02779 0.00456 0.00717 -0.00170 C14 1 0.133029 0.462585 0.784372 11.00000 0.04657 0.03105 = 0.03180 -0.00565 0.01773 0.00352 AFIX 23 H14A 2 0.147586 0.338273 0.800804 11.00000 -1.20000 H14B 2 0.163075 0.533888 0.767584 11.00000 -1.20000 AFIX 0 C15 1 0.083540 0.447039 0.719479 11.00000 0.06443 0.04407 = 0.02950 -0.00768 0.00885 -0.00286 AFIX 137 H15A 2 0.054167 0.375737 0.736658 11.00000 -1.50000 H15B 2 0.094535 0.384410 0.675608 11.00000 -1.50000 H15C 2 0.069514 0.570792 0.703679 11.00000 -1.50000 AFIX 0 C16 1 0.170655 0.712094 1.044046 11.00000 0.02678 0.03775 = 0.02490 0.00603 -0.00156 -0.00289 AFIX 137 H16A 2 0.155319 0.784338 1.081908 11.00000 -1.50000 H16B 2 0.207829 0.758868 1.041278 11.00000 -1.50000 H16C 2 0.173431 0.582104 1.059801 11.00000 -1.50000 AFIX 0 C17 1 0.026821 1.112982 0.876242 11.00000 0.03260 0.02898 = 0.03769 0.00783 0.00951 0.00724 AFIX 137 H17A 2 -0.012921 1.083690 0.860065 11.00000 -1.50000 H17B 2 0.041678 1.153241 0.831312 11.00000 -1.50000 H17C 2 0.031492 1.212107 0.914778 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM marc in C2/c REM R1 = 0.0451 for 2872 Fo > 4sig(Fo) and 0.0551 for all 3528 data REM 194 parameters refined using 0 restraints END WGHT 0.0668 1.6566 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z+2 HTAB O4 O3_$1 REM Highest difference peak 0.342, deepest hole -0.276, 1-sigma level 0.046 Q1 1 -0.0028 1.1438 0.9044 11.00000 0.05 0.34 Q2 1 0.0898 0.9359 0.9178 11.00000 0.05 0.33 Q3 1 0.1051 0.6883 0.9684 11.00000 0.05 0.31 Q4 1 0.0532 1.2122 0.8780 11.00000 0.05 0.30