TITL 01ale005 in P2(1)/n CELL 0.71073 10.7740 8.4670 11.3670 90.000 91.650 90.000 ZERR 4.00 0.0010 0.0010 0.0010 0.000 0.010 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 36 36 12 8 8 MERG 2 FMAP 2 PLAN 20 SIZE 0.15 0.15 0.20 ACTA 50 OMIT 0 52 EQIV $1 x+1/2, -y+1/2, z-1/2 EQIV $2 -x+3/2, y+1/2, -z+1/2 HTAB N11 N12_$1 HTAB N11 O11_$2 HTAB N13 N11_$2 OMIT -2 3 3 OMIT -1 0 5 OMIT 4 8 5 HTAB CONF BOND $H SIZE 0.25 0.22 0.06 L.S. 5 TEMP -123.00 WGHT 0.051500 FVAR 0.35564 S11 5 0.482275 0.114716 0.262929 11.00000 0.01687 0.01270 = 0.01263 0.00025 0.00220 0.00072 S12 5 0.343891 0.342498 0.067180 11.00000 0.03466 0.01942 = 0.01714 -0.00125 -0.00863 0.00366 O11 4 0.497232 0.034631 0.374035 11.00000 0.02725 0.01512 = 0.01477 0.00285 0.00543 0.00382 O12 4 0.401885 0.042197 0.174484 11.00000 0.01697 0.01852 = 0.01876 -0.00444 0.00149 -0.00335 N11 3 0.987398 0.190100 0.070717 11.00000 0.01852 0.01496 = 0.01559 -0.00220 0.00319 -0.00101 N12 3 0.442208 0.291574 0.293968 11.00000 0.01723 0.01358 = 0.01304 0.00069 0.00131 0.00194 N13 3 0.388588 0.542158 0.227890 11.00000 0.01549 0.01370 = 0.01412 -0.00075 0.00038 0.00125 C11 1 0.867204 0.169143 0.113784 11.00000 0.01727 0.00915 = 0.01406 0.00355 0.00058 0.00286 C12 1 0.839283 0.231032 0.224147 11.00000 0.01837 0.01202 = 0.01514 -0.00037 -0.00170 0.00000 C13 1 0.722083 0.215224 0.267798 11.00000 0.02007 0.01169 = 0.01151 -0.00123 -0.00034 0.00134 C14 1 0.630561 0.133887 0.203101 11.00000 0.01536 0.01188 = 0.01296 0.00229 0.00140 0.00258 C15 1 0.658172 0.068218 0.095141 11.00000 0.01731 0.01140 = 0.01363 0.00085 -0.00091 0.00135 C16 1 0.776062 0.084529 0.051148 11.00000 0.01897 0.01234 = 0.00981 0.00027 0.00054 0.00300 C17 1 0.398044 0.386328 0.209093 11.00000 0.01204 0.01720 = 0.01447 -0.00128 0.00313 0.00013 C18 1 0.342093 0.628708 0.133767 11.00000 0.01844 0.01751 = 0.02050 0.00454 0.00034 0.00338 C19 1 0.314340 0.541360 0.040406 11.00000 0.03301 0.02618 = 0.02140 0.00326 -0.00522 0.00491 H10 2 0.989170 0.164448 -0.004787 11.00000 0.02743 H11 2 1.010363 0.283379 0.082285 11.00000 0.02675 H12 2 0.900074 0.288744 0.266996 11.00000 0.01736 H13 2 0.704376 0.263178 0.345629 11.00000 0.01604 H15 2 0.594525 0.012809 0.053006 11.00000 0.02417 H16 2 0.793929 0.037810 -0.024154 11.00000 0.01235 H17 2 0.414708 0.581101 0.294272 11.00000 0.00793 H18 2 0.336556 0.739709 0.143548 11.00000 0.02796 H19 2 0.289787 0.562124 -0.032377 11.00000 0.03210 HKLF 4 REM 01ale005 in P2(1)/n REM R1 = 0.0382 for 1655 Fo > 4sig(Fo) and 0.0555 for all 2026 data REM 181 parameters refined using 0 restraints END WGHT 0.0520 0.0000 REM Highest difference peak 0.430, deepest hole -0.591, 1-sigma level 0.111 Q1 1 0.3413 0.4442 0.0572 11.00000 0.05 0.43 Q2 1 0.6664 0.1027 -0.0639 11.00000 0.05 0.37 Q3 1 0.4284 -0.0276 0.2754 11.00000 0.05 0.34 Q4 1 0.5611 -0.1563 -0.0181 11.00000 0.05 0.32 Q5 1 0.6875 0.2789 0.3033 11.00000 0.05 0.31 Q6 1 0.3835 0.1844 0.0408 11.00000 0.05 0.31 Q7 1 0.6489 0.3061 0.3152 11.00000 0.05 0.30 Q8 1 0.8618 -0.0215 0.0210 11.00000 0.05 0.30 Q9 1 0.6552 0.0060 0.1059 11.00000 0.05 0.30 Q10 1 0.4437 0.3375 0.2564 11.00000 0.05 0.30 Q11 1 0.2789 0.5275 0.1104 11.00000 0.05 0.30 Q12 1 0.5179 0.0895 0.4224 11.00000 0.05 0.29 Q13 1 1.0832 0.3216 -0.0035 11.00000 0.05 0.29 Q14 1 0.9230 0.1982 0.3415 11.00000 0.05 0.27 Q15 1 0.3138 -0.0219 0.3090 11.00000 0.05 0.27 Q16 1 0.7609 0.2176 0.4644 11.00000 0.05 0.27 Q17 1 0.3295 0.8337 0.1596 11.00000 0.05 0.27 Q18 1 1.0214 0.3153 0.0577 11.00000 0.05 0.27 Q19 1 0.6192 -0.0627 0.1645 11.00000 0.05 0.27 Q20 1 0.8779 0.0329 0.1079 11.00000 0.05 0.26