TITL S93 in Pbca CELL 0.71073 12.1886 9.5923 31.3227 90.000 90.000 90.000 ZERR 8.00 0.0002 0.0001 0.0005 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N FE I UNIT 136 216 16 8 8 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.20 0.30 0.40 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.014100 4.912000 FVAR 0.18445 I1 5 0.912042 0.637734 0.671340 11.00000 0.02422 0.02362 = 0.02943 -0.00462 0.00088 0.00067 FE1 4 0.920111 0.216413 0.558022 11.00000 0.01836 0.01963 = 0.01959 -0.00075 -0.00080 0.00140 N1 3 0.944124 0.184553 0.698345 11.00000 0.02064 0.02310 = 0.01947 0.00165 0.00007 0.00017 N2 3 1.218541 0.323354 0.632186 11.00000 0.02328 0.03759 = 0.03052 0.00077 -0.00496 -0.00522 C15 1 1.122672 0.358508 0.605495 11.00000 0.02503 0.02800 = 0.02854 -0.00001 0.00091 0.00021 AFIX 23 H15A 2 1.147757 0.405098 0.579036 11.00000 -1.20000 H15B 2 1.074673 0.424229 0.621148 11.00000 -1.20000 AFIX 0 C5 1 0.936784 0.045110 0.596040 11.00000 0.02118 0.01775 = 0.02483 0.00015 -0.00601 0.00131 AFIX 43 H5 2 0.880199 -0.016610 0.604859 11.00000 -1.20000 AFIX 0 C8 1 0.893108 0.408106 0.531933 11.00000 0.03029 0.02318 = 0.03193 0.00633 -0.00172 0.00086 AFIX 43 H8 2 0.942896 0.484304 0.531865 11.00000 -1.20000 AFIX 0 C6 1 0.756748 0.257146 0.551719 11.00000 0.01805 0.03893 = 0.03247 0.01059 -0.00372 0.00387 AFIX 43 H6 2 0.698875 0.214273 0.567222 11.00000 -1.20000 AFIX 0 C12 1 0.934413 0.029958 0.702404 11.00000 0.04587 0.02152 = 0.03008 0.00629 0.00010 0.00207 AFIX 137 H12A 2 0.982100 -0.015069 0.681323 11.00000 -1.50000 H12B 2 0.858171 0.001993 0.697369 11.00000 -1.50000 H12C 2 0.956594 0.001479 0.731185 11.00000 -1.50000 AFIX 0 C10 1 0.800902 0.210133 0.512520 11.00000 0.02942 0.03090 = 0.02636 0.00296 -0.01125 0.00131 AFIX 43 H10 2 0.778000 0.129860 0.497154 11.00000 -1.20000 AFIX 0 C13 1 0.870989 0.252817 0.730638 11.00000 0.02559 0.03897 = 0.02203 -0.00335 0.00488 -0.00006 AFIX 137 H13A 2 0.795317 0.221156 0.726418 11.00000 -1.50000 H13B 2 0.874456 0.354258 0.727170 11.00000 -1.50000 H13C 2 0.895375 0.227672 0.759439 11.00000 -1.50000 AFIX 0 C16 1 1.307260 0.268676 0.606676 11.00000 0.02031 0.05821 = 0.04147 0.00355 0.00207 -0.00627 AFIX 137 H16A 2 1.330646 0.339257 0.585967 11.00000 -1.50000 H16B 2 1.282306 0.185189 0.591480 11.00000 -1.50000 H16C 2 1.369071 0.244454 0.625260 11.00000 -1.50000 AFIX 0 C11 1 0.908229 0.232146 0.654226 11.00000 0.02130 0.02472 = 0.01796 0.00072 -0.00101 0.00200 AFIX 23 H11A 2 0.829475 0.209700 0.650681 11.00000 -1.20000 H11B 2 0.915693 0.334799 0.652716 11.00000 -1.20000 AFIX 0 C2 1 1.058616 0.229947 0.594140 11.00000 0.01783 0.02149 = 0.02067 0.00116 -0.00112 0.00053 C14 1 1.059609 0.229403 0.706455 11.00000 0.02208 0.04826 = 0.02142 -0.00145 -0.00062 -0.00261 AFIX 137 H14A 2 1.083355 0.194984 0.734426 11.00000 -1.50000 H14B 2 1.063702 0.331427 0.706037 11.00000 -1.50000 H14C 2 1.107542 0.191226 0.684222 11.00000 -1.50000 AFIX 0 C1 1 0.969986 0.169749 0.617754 11.00000 0.01708 0.01831 = 0.01662 -0.00191 -0.00204 0.00183 C3 1 1.077025 0.142869 0.557937 11.00000 0.02035 0.02841 = 0.02122 0.00106 0.00066 0.00458 AFIX 43 H3 2 1.130564 0.158276 0.536406 11.00000 -1.20000 AFIX 0 C4 1 1.002707 0.030010 0.559306 11.00000 0.02806 0.02279 = 0.02180 -0.00743 -0.00467 0.00886 AFIX 43 H4 2 0.997932 -0.043346 0.539014 11.00000 -1.20000 AFIX 0 C9 1 0.885182 0.303443 0.500135 11.00000 0.03123 0.03171 = 0.02521 0.00702 -0.00219 0.00234 AFIX 43 H9 2 0.928599 0.297024 0.475024 11.00000 -1.20000 AFIX 0 C17 1 1.258473 0.443647 0.656440 11.00000 0.03682 0.04306 = 0.04557 0.00045 -0.00863 -0.01862 AFIX 137 H17A 2 1.312142 0.412436 0.677685 11.00000 -1.50000 H17B 2 1.196715 0.488826 0.670930 11.00000 -1.50000 H17C 2 1.293277 0.510163 0.636933 11.00000 -1.50000 AFIX 0 C7 1 0.814022 0.379382 0.563776 11.00000 0.02692 0.02654 = 0.03126 0.00368 0.00073 0.01159 AFIX 43 H7 2 0.801516 0.432745 0.588858 11.00000 -1.20000 HKLF 4 REM S93 in Pbca REM R1 = 0.0291 for 2800 Fo > 4sig(Fo) and 0.0363 for all 3191 data REM 195 parameters refined using 0 restraints END WGHT 0.0148 5.8680 REM Highest difference peak 0.607, deepest hole -0.420, 1-sigma level 0.080 Q1 1 1.2625 0.4569 0.6917 11.00000 0.05 0.61 Q2 1 0.9791 0.6655 0.6524 11.00000 0.05 0.32 Q3 1 1.3569 0.3919 0.6470 11.00000 0.05 0.31 Q4 1 1.2812 0.3734 0.6118 11.00000 0.05 0.29 Q5 1 1.1848 0.5261 0.7283 11.00000 0.05 0.28 Q6 1 0.7662 0.3455 0.5451 11.00000 0.05 0.28 Q7 1 1.2474 0.4800 0.7166 11.00000 0.05 0.27 Q8 1 0.8038 0.0032 0.6871 11.00000 0.05 0.27 Q9 1 1.2592 0.5466 0.6423 11.00000 0.05 0.26 Q10 1 0.8588 0.3912 0.5102 11.00000 0.05 0.25