TITL 93SRC122 P21212 CELL 0.71069 14.7756 14.1784 7.7793 90.000 90.000 90.000 ZERR 4.00 0.0008 0.0029 0.0011 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, Z SYMM 1/2 - X, 1/2 + Y, - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O N S BR UNIT 56 88 12 4 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.84 FMAP 2 PLAN 5 ACTA BOND $H CONF L.S. 10 TEMP -123 WGHT 0.000000 EXTI 0.016022 FVAR 4.07784 BR 6 0.161450 0.884390 0.070878 11.00000 0.07714 0.11866 = 0.09987 0.01311 -0.02253 -0.02744 S 5 0.354407 0.932791 0.448656 11.00000 0.04530 0.04082 = 0.03470 -0.00772 -0.00183 0.00787 N 4 0.372667 0.867757 0.270925 11.00000 0.04131 0.03505 = 0.02747 0.00245 -0.00040 0.00537 O1 3 0.386391 0.865258 -0.016128 11.00000 0.11280 0.10292 = 0.02975 0.00426 0.00894 0.05945 O2 3 0.389809 1.024798 0.422096 11.00000 0.07415 0.03078 = 0.07042 -0.00153 -0.01200 0.00129 O3 3 0.261559 0.926276 0.496458 11.00000 0.04599 0.08174 = 0.05176 -0.00440 0.00896 0.01389 C1 1 0.275633 1.028662 -0.061262 11.00000 0.07960 0.06667 = 0.05826 0.02245 -0.00639 0.01984 AFIX 23 H1A 2 0.219446 1.066409 -0.069818 11.00000 0.08100 H1B 2 0.281349 0.990712 -0.167533 11.00000 0.08989 AFIX 0 C2 1 0.269406 0.963807 0.091399 11.00000 0.04908 0.05368 = 0.03412 -0.00018 -0.00632 0.00652 AFIX 13 H2 2 0.264543 1.002579 0.198381 11.00000 0.05760 AFIX 0 C3 1 0.346985 0.896291 0.110012 11.00000 0.05425 0.04555 = 0.03322 0.00232 0.00678 0.00600 C4 1 0.427080 0.865132 0.583234 11.00000 0.05653 0.04406 = 0.03292 0.00046 -0.00939 0.00378 AFIX 23 H4A 2 0.481513 0.902247 0.613740 11.00000 0.06762 H4B 2 0.395257 0.847655 0.690600 11.00000 0.08361 AFIX 0 C5 1 0.453978 0.777427 0.485200 11.00000 0.03149 0.03400 = 0.03498 0.00156 0.00090 -0.00256 C6 1 0.549947 0.740144 0.512329 11.00000 0.04045 0.05241 = 0.05993 0.01140 -0.00584 0.00099 AFIX 23 H6A 2 0.563681 0.732480 0.636101 11.00000 0.03251 H6B 2 0.595418 0.782605 0.459910 11.00000 0.03339 AFIX 0 C7 1 0.547243 0.643350 0.419098 11.00000 0.06384 0.05656 = 0.06563 -0.00225 -0.01766 0.02270 AFIX 23 H7A 2 0.564021 0.591435 0.498009 11.00000 0.05414 H7B 2 0.588473 0.642659 0.318793 11.00000 0.12339 AFIX 0 C8 1 0.446819 0.635125 0.361859 11.00000 0.07214 0.03182 = 0.06394 -0.00955 -0.01760 0.00158 AFIX 13 H8 2 0.425878 0.569040 0.340999 11.00000 0.07957 AFIX 0 C9 1 0.433477 0.702083 0.208250 11.00000 0.07980 0.04682 = 0.04774 -0.01069 -0.01474 0.02840 AFIX 23 H9A 2 0.479121 0.690488 0.117515 11.00000 0.06605 H9B 2 0.372135 0.695599 0.158440 11.00000 0.04885 AFIX 0 C10 1 0.446595 0.799419 0.291587 11.00000 0.03713 0.04229 = 0.03501 0.00334 0.00412 0.00891 AFIX 13 H10 2 0.504555 0.827914 0.250259 11.00000 0.03410 AFIX 0 C11 1 0.395753 0.686682 0.505783 11.00000 0.04446 0.03675 = 0.05708 0.01156 -0.00520 -0.00844 C12 1 0.407093 0.640179 0.683764 11.00000 0.06370 0.08134 = 0.07351 0.04419 0.00383 -0.00857 AFIX 137 H12A 2 0.375975 0.678240 0.770738 11.00000 0.09684 H12B 2 0.471591 0.636071 0.712161 11.00000 0.05436 H12C 2 0.380917 0.576683 0.681458 11.00000 0.05365 AFIX 0 C13 1 0.293723 0.696708 0.475587 11.00000 0.05118 0.05682 = 0.11883 0.03604 -0.01727 -0.02192 AFIX 137 H13A 2 0.265788 0.727012 0.575606 11.00000 0.15983 H13B 2 0.266973 0.634141 0.458715 11.00000 0.08038 H13C 2 0.283156 0.735384 0.373126 11.00000 0.05975 AFIX 0 C14 1 0.356359 1.094404 -0.045943 11.00000 0.13325 0.08634 = 0.13149 0.05477 -0.02234 -0.02829 AFIX 137 H14A 2 0.366545 1.126090 -0.156218 11.00000 0.17916 H14B 2 0.410248 1.057894 -0.014865 11.00000 0.13170 H14C 2 0.344385 1.141657 0.043139 11.00000 0.09385 HKLF 3 1.0 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 REM 93SRC122 P21212 REM R1 = 0.0453 for 1778 Fo > 4sig(Fo) and 0.0621 for all 2841 data REM 207 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.558, deepest hole -0.594, 1-sigma level 0.064 Q1 1 0.2039 0.8606 -0.0205 11.00000 0.05 0.56 Q2 1 0.1993 0.9188 -0.0287 11.00000 0.05 0.44 Q3 1 0.0972 0.8767 -0.0407 11.00000 0.05 0.22 Q4 1 0.3000 0.8541 0.0128 11.00000 0.05 0.22 Q5 1 0.3115 0.7454 0.0312 11.00000 0.05 0.22