TITL s92 in P2(1)/c CELL 0.71073 10.7281 14.8951 14.6689 90.000 103.204 90.000 ZERR 8.00 0.0021 0.0030 0.0029 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 96 96 16 16 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.050700 EXTI 0.001961 FVAR 0.13889 H21 2 0.747016 0.291487 0.785930 11.00000 0.03796 H41 2 -0.040025 0.250337 0.229011 11.00000 0.02550 H40 2 -0.105416 0.358047 0.122986 11.00000 0.03086 H37 2 0.317498 0.282843 0.194697 11.00000 0.05304 H19 2 0.688235 0.459738 0.989276 11.00000 0.03131 H18 2 0.461013 0.434164 0.932240 11.00000 0.03278 H35 2 -0.118736 0.085331 0.210125 11.00000 0.05134 H16 2 0.682214 0.431214 0.461266 11.00000 0.05548 H38 2 0.258120 0.395042 0.089907 11.00000 0.05497 H32 2 0.161772 -0.125966 0.130716 11.00000 0.04911 H17 2 0.407495 0.343433 0.818005 11.00000 0.02075 H33 2 0.234341 -0.025772 0.245070 11.00000 0.02654 H20 2 0.831968 0.389048 0.905692 11.00000 0.05522 H39 2 0.036061 0.438612 0.052195 11.00000 0.03196 H13 2 0.347983 0.251192 0.495137 11.00000 0.02817 H15 2 0.720963 0.325831 0.578009 11.00000 0.05743 H12 2 0.318071 0.360591 0.380305 11.00000 0.03309 H36 2 -0.195598 -0.015622 0.087147 11.00000 0.05301 H30C 2 -0.153824 -0.122889 -0.023824 11.00000 0.12985 H30A 2 -0.067469 -0.204605 0.032549 11.00000 0.13166 H30B 2 -0.029153 -0.135477 -0.030876 11.00000 0.10997 MOLE 1 S11 5 0.559771 0.203309 0.641316 11.00000 0.02692 0.02865 = 0.02579 -0.00254 0.00786 0.00380 O11 4 0.479130 0.127714 0.607933 11.00000 0.04356 0.02530 = 0.03261 -0.00724 0.01468 -0.00662 C20 1 0.738571 0.377968 0.889953 11.00000 0.02169 0.03445 = 0.03388 0.00140 0.00380 -0.00352 O12 4 0.695343 0.186994 0.672554 11.00000 0.02687 0.04275 = 0.03474 -0.00273 0.00579 0.01203 N12 3 0.495713 0.250195 0.717874 11.00000 0.02480 0.03315 = 0.02348 -0.00529 0.00738 -0.00164 N13 3 0.484798 0.350265 0.833062 11.00000 0.01894 0.02929 = 0.02617 0.00037 0.00592 0.00127 C19 1 0.654933 0.421686 0.936102 11.00000 0.02954 0.02839 = 0.02929 -0.00136 0.00587 -0.00495 C17 1 0.561709 0.305135 0.786176 11.00000 0.02684 0.02372 = 0.02210 0.00333 0.00920 0.00049 C18 1 0.528620 0.406268 0.905691 11.00000 0.02962 0.02609 = 0.02508 -0.00110 0.00971 0.00102 C21 1 0.693719 0.321231 0.817040 11.00000 0.02450 0.03267 = 0.03332 -0.00025 0.01036 -0.00066 C15 1 0.639862 0.334871 0.536243 11.00000 0.03185 0.04306 = 0.03174 -0.00241 0.01082 -0.00486 C14 1 0.538440 0.281655 0.548525 11.00000 0.02925 0.02475 = 0.02419 -0.00365 0.00813 0.00110 C13 1 0.419758 0.290445 0.489106 11.00000 0.03222 0.02939 = 0.03483 -0.00019 0.00540 -0.00062 C11 1 0.500126 0.409542 0.406560 11.00000 0.06288 0.02603 = 0.02656 -0.00298 0.01660 0.00504 C12 1 0.400303 0.354378 0.418385 11.00000 0.04325 0.03808 = 0.03357 -0.00165 -0.00005 0.00924 C16 1 0.618195 0.398525 0.465726 11.00000 0.04948 0.04292 = 0.03851 -0.00246 0.02231 -0.01080 C10 1 0.478102 0.479442 0.329298 11.00000 0.08826 0.04004 = 0.03903 0.00459 0.01883 0.00720 AFIX 33 H10B 2 0.390361 0.477367 0.295258 11.00000 -1.50000 H10C 2 0.533006 0.467194 0.287479 11.00000 -1.50000 H10A 2 0.497004 0.537992 0.356271 11.00000 -1.50000 AFIX 0 MOLE 2 S31 5 0.131845 0.118447 0.328607 11.00000 0.02440 0.03476 = 0.02725 0.00567 0.00642 -0.00268 O32 4 0.024813 0.156386 0.359511 11.00000 0.03179 0.03981 = 0.03494 -0.00011 0.01645 -0.00053 O31 4 0.227256 0.072629 0.398322 11.00000 0.03050 0.04549 = 0.03324 0.01538 0.00152 -0.00068 N33 3 0.229456 0.300092 0.178533 11.00000 0.02310 0.02896 = 0.03025 0.00506 0.00735 0.00194 C37 1 0.148890 0.253489 0.221465 11.00000 0.02453 0.02890 = 0.02344 -0.00460 0.00632 -0.00262 N32 3 0.210108 0.189472 0.281905 11.00000 0.02084 0.03025 = 0.02782 0.00630 0.00443 -0.00571 C34 1 0.069760 0.040272 0.239549 11.00000 0.02646 0.02647 = 0.02933 0.00457 0.00833 -0.00155 C41 1 0.020155 0.279279 0.198149 11.00000 0.02623 0.03541 = 0.02502 0.00239 0.00696 0.00088 C39 1 0.065350 0.390970 0.092625 11.00000 0.03573 0.03373 = 0.03652 0.01014 0.00690 0.00868 C31 1 -0.023436 -0.078640 0.092549 11.00000 0.04862 0.03024 = 0.03229 0.00357 0.01227 -0.00989 C35 1 -0.057408 0.042636 0.194047 11.00000 0.03053 0.03124 = 0.04096 -0.00100 0.00698 -0.00025 C40 1 -0.020152 0.346340 0.135147 11.00000 0.02619 0.03779 = 0.03172 -0.00050 0.00668 0.00464 C32 1 0.103213 -0.081748 0.141862 11.00000 0.04185 0.02893 = 0.05081 0.00263 0.02361 0.00430 C36 1 -0.103383 -0.016539 0.120990 11.00000 0.03762 0.03232 = 0.04438 0.00059 0.00067 -0.00272 C38 1 0.190165 0.366507 0.115845 11.00000 0.03100 0.03161 = 0.03241 0.00703 0.00831 0.00217 C33 1 0.150377 -0.022298 0.214001 11.00000 0.02727 0.03215 = 0.04753 0.00803 0.01221 0.00196 C30 1 -0.073417 -0.142416 0.012956 11.00000 0.08078 0.04497 = 0.04443 -0.00669 0.01704 -0.01396 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0547 for 2853 Fo > 4sig(Fo) and 0.1272 for all 5024 data REM 392 parameters refined using 0 restraints END WGHT 0.0508 0.0000 REM Highest difference peak 0.319, deepest hole -0.418, 1-sigma level 0.068 Q1 1 0.3633 0.5231 0.3246 11.00000 0.05 0.32 Q2 1 0.5576 0.5211 0.3458 11.00000 0.05 0.27 Q3 1 0.3045 0.4954 0.3599 11.00000 0.05 0.27 Q4 1 -0.0209 0.4689 -0.0341 11.00000 0.05 0.26 Q5 1 0.2791 -0.0005 0.1686 11.00000 0.05 0.26 Q6 1 0.2734 0.4279 0.2601 11.00000 0.05 0.26 Q7 1 0.1828 0.0735 0.3995 11.00000 0.05 0.25 Q8 1 -0.1965 -0.1726 0.0237 11.00000 0.05 0.25 Q9 1 0.5911 0.3297 0.5528 11.00000 0.05 0.25 Q10 1 0.1096 0.3964 0.2553 11.00000 0.05 0.23 Q11 1 0.4542 0.2298 0.7391 11.00000 0.05 0.23 Q12 1 0.5639 0.5882 0.2874 11.00000 0.05 0.23 Q13 1 0.0401 0.0686 0.3642 11.00000 0.05 0.22 Q14 1 0.6154 0.3577 0.4954 11.00000 0.05 0.22 Q15 1 0.2775 0.1237 0.3444 11.00000 0.05 0.22 Q16 1 0.5176 0.2765 0.7371 11.00000 0.05 0.22 Q17 1 0.3840 0.2134 0.2117 11.00000 0.05 0.22 Q18 1 0.0519 0.1462 0.3456 11.00000 0.05 0.22 Q19 1 0.6188 0.5539 0.3618 11.00000 0.05 0.22 Q20 1 0.4754 0.4513 0.2654 11.00000 0.05 0.22