TITL 02sot029 in Pbca CELL 0.71073 16.1973 9.3378 34.0104 90.000 90.000 90.000 ZERR 8.00 0.0005 0.0002 0.0012 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O F P UNIT 176 240 40 32 48 8 MERG 2 DFIX 0.9 0.001 O1W H1W O2W H3W O2W H4W DFIX 1.6 0.001 H3W H4W SHEL 7 0.84 EQIV $6 -x+1/2, y-1/2, z EQIV $5 x+1/2, y, -z+3/2 EQIV $4 -x+1/2, -y+1, z+1/2 EQIV $3 -x+1/2, -y, z+1/2 EQIV $2 -x+1, -y, -z+2 EQIV $1 -x+1/2, y+1/2, z HTAB N5 F3 HTAB N5 F4 HTAB O2W F5 HTAB O2W F4_$1 HTAB N3 O1_$2 HTAB N1 O2_$2 HTAB N1 F4_$3 HTAB N1 F6_$3 HTAB N1 O2W_$4 HTAB N5 O1W_$5 HTAB N5 F1_$6 HTAB N5 F3_$6 FMAP 2 PLAN 20 SIZE 0.02 0.10 0.10 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.081800 FVAR 0.07759 MOLE 1 N1 3 0.392689 0.108678 1.151297 11.00000 0.02981 0.02075 = 0.02459 -0.00284 0.00294 0.00190 N2 3 0.321034 -0.072992 1.059585 11.00000 0.01621 0.03051 = 0.02039 -0.00207 0.00145 -0.00329 AFIX 43 H2 2 0.268078 -0.088629 1.055712 11.00000 -1.20000 AFIX 0 N3 3 0.383625 -0.043304 0.956929 11.00000 0.01489 0.02134 = 0.01791 -0.00056 0.00157 0.00118 AFIX 43 H3 2 0.437922 -0.041776 0.957724 11.00000 -1.20000 AFIX 0 N4 3 0.332195 -0.030384 0.852884 11.00000 0.02551 0.04259 = 0.01966 0.00216 -0.00180 0.00385 AFIX 43 H4 2 0.278686 -0.042537 0.855873 11.00000 -1.20000 AFIX 0 N5 3 0.331753 0.123294 0.751740 11.00000 0.04079 0.04122 = 0.02459 0.00583 -0.00128 0.01068 O1 4 0.446139 -0.048217 1.032077 11.00000 0.02199 0.04630 = 0.02500 0.00366 -0.00002 -0.00283 O2 4 0.456115 -0.034443 0.883549 11.00000 0.02152 0.03619 = 0.02598 -0.00112 -0.00115 0.00153 C1 1 0.347876 0.089534 1.113565 11.00000 0.02908 0.03028 = 0.02259 0.00055 -0.00445 0.00092 AFIX 23 H1D 2 0.372163 0.153408 1.093416 11.00000 -1.20000 H1E 2 0.289325 0.117058 1.117121 11.00000 -1.20000 AFIX 0 C2 1 0.352467 -0.064978 1.099343 11.00000 0.02138 0.03513 = 0.02149 -0.00314 0.00354 -0.00005 AFIX 23 H2A 2 0.410405 -0.098651 1.100039 11.00000 -1.20000 H2B 2 0.319291 -0.127276 1.116811 11.00000 -1.20000 AFIX 0 C3 1 0.371373 -0.056949 1.028440 11.00000 0.02680 0.01557 = 0.02401 0.00331 -0.00302 -0.00248 C4 1 0.332970 -0.050720 0.989035 11.00000 0.02532 0.01371 = 0.01778 0.00012 0.00126 0.00302 C5 1 0.251054 -0.052013 0.975795 11.00000 0.01942 0.01473 = 0.02470 0.00022 0.00259 -0.00240 C6 1 0.254623 -0.044267 0.934143 11.00000 0.02469 0.01198 = 0.02337 -0.00262 -0.00024 -0.00058 C7 1 0.337313 -0.038647 0.923560 11.00000 0.01790 0.01862 = 0.01308 -0.00176 -0.00198 -0.00060 C8 1 0.380002 -0.034146 0.885043 11.00000 0.02835 0.01492 = 0.02186 0.00340 -0.00319 -0.00107 C9 1 0.363822 -0.007270 0.813163 11.00000 0.02873 0.05729 = 0.01729 0.00223 0.00099 0.00370 AFIX 23 H9A 2 0.365649 -0.099100 0.798641 11.00000 -1.20000 H9B 2 0.420445 0.032431 0.814306 11.00000 -1.20000 AFIX 0 C10 1 0.307325 0.095717 0.792803 11.00000 0.05875 0.04996 = 0.02619 0.00561 0.00777 0.01513 AFIX 23 H10A 2 0.250482 0.056772 0.793189 11.00000 -1.20000 H10B 2 0.306993 0.187387 0.807426 11.00000 -1.20000 AFIX 0 C11 1 0.175458 -0.055118 1.000448 11.00000 0.02261 0.01949 = 0.01982 0.00481 -0.00555 0.00551 C12 1 0.152963 0.065743 1.022540 11.00000 0.02692 0.02122 = 0.03603 -0.00122 -0.00096 -0.00302 AFIX 43 H12 2 0.185759 0.149921 1.021082 11.00000 -1.20000 AFIX 0 C13 1 0.084028 0.064208 1.046322 11.00000 0.03149 0.02916 = 0.03837 -0.00948 0.01263 0.00169 AFIX 43 H13 2 0.069770 0.146419 1.061310 11.00000 -1.20000 AFIX 0 C14 1 0.035916 -0.057428 1.048209 11.00000 0.01853 0.03326 = 0.04148 0.00914 0.00714 0.00591 AFIX 43 H14 2 -0.011099 -0.059915 1.064895 11.00000 -1.20000 AFIX 0 C15 1 0.056097 -0.174981 1.025919 11.00000 0.02190 0.02971 = 0.04245 0.00744 0.00153 -0.00673 AFIX 43 H15 2 0.021692 -0.257330 1.026670 11.00000 -1.20000 AFIX 0 C16 1 0.125621 -0.175274 1.002442 11.00000 0.02583 0.02028 = 0.03544 -0.00278 -0.00087 -0.00140 AFIX 43 H16 2 0.139288 -0.258174 0.987616 11.00000 -1.20000 AFIX 0 C17 1 0.182130 -0.037304 0.906909 11.00000 0.01717 0.02313 = 0.01720 -0.00301 -0.00138 -0.00227 C18 1 0.134036 -0.156560 0.899197 11.00000 0.02673 0.01871 = 0.03045 -0.00486 -0.00253 0.00256 AFIX 43 H18 2 0.144755 -0.243535 0.912759 11.00000 -1.20000 AFIX 0 C19 1 0.070928 -0.150918 0.872170 11.00000 0.02546 0.03149 = 0.03435 -0.00759 0.00094 -0.01339 AFIX 43 H19 2 0.038471 -0.233833 0.867367 11.00000 -1.20000 AFIX 0 C20 1 0.054332 -0.026410 0.852020 11.00000 0.03167 0.03474 = 0.03316 -0.00015 -0.00732 0.00367 AFIX 43 H20 2 0.011317 -0.023636 0.833046 11.00000 -1.20000 AFIX 0 C21 1 0.100933 0.094871 0.859656 11.00000 0.02673 0.02003 = 0.03514 0.00471 -0.00833 0.00260 AFIX 43 H21 2 0.090196 0.181579 0.845968 11.00000 -1.20000 AFIX 0 C22 1 0.162917 0.088460 0.887263 11.00000 0.02634 0.02449 = 0.02693 -0.00375 -0.00087 -0.00002 AFIX 43 H22 2 0.193464 0.172726 0.893037 11.00000 -1.20000 AFIX 0 H51 2 0.442574 0.085561 1.147168 11.00000 0.03861 H52 2 0.371484 0.049151 1.171733 11.00000 0.04736 H53 2 0.382158 0.205492 1.161445 11.00000 0.02793 H55 2 0.387285 0.191572 0.755480 11.00000 0.09465 H56 2 0.283432 0.165806 0.736232 11.00000 0.09280 H57 2 0.351542 0.048819 0.740690 11.00000 0.09549 MOLE 2 P1 6 0.130903 0.246175 0.709139 11.00000 0.03518 0.02890 = 0.03561 -0.00176 -0.00323 0.00274 F1 5 0.075197 0.390390 0.723324 11.00000 0.03353 0.03471 = 0.04207 -0.00586 -0.00611 0.01261 F2 5 0.117630 0.169791 0.752995 11.00000 0.10045 0.04034 = 0.03251 0.00534 0.00855 0.00812 F3 5 0.215699 0.326537 0.726430 11.00000 0.03097 0.03958 = 0.10561 -0.02633 -0.02113 0.00461 F4 5 0.189730 0.102298 0.695576 11.00000 0.03442 0.03119 = 0.05608 -0.01002 0.00350 0.00407 F5 5 0.146062 0.321238 0.665159 11.00000 0.12139 0.02944 = 0.03654 -0.00053 0.02433 -0.00224 F6 5 0.048052 0.165167 0.692345 11.00000 0.04513 0.03638 = 0.07654 -0.01108 -0.02749 -0.00032 MOLE 3 O1W 4 -0.074936 0.370864 0.758350 11.00000 0.06638 0.06175 = 0.06257 -0.00750 0.00909 -0.00939 H1W 2 -0.103317 0.400624 0.737112 11.00000 0.02490 MOLE 4 O2W 4 0.161246 0.612235 0.657450 11.00000 0.03702 0.03923 = 0.05690 0.00805 -0.01069 -0.00114 H3W 2 0.145733 0.552534 0.638033 11.00000 0.22896 H4W 2 0.212207 0.617604 0.667895 11.00000 0.08887 MOLE 0 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 02sot029 in Pbca REM R1 = 0.0656 for 2080 Fo > 4sig(Fo) and 0.1736 for all 4519 data REM 379 parameters refined using 4 restraints END WGHT 0.0803 0.0000 REM Highest difference peak 0.690, deepest hole -0.520, 1-sigma level 0.079 Q1 1 -0.0281 0.2348 0.7866 11.00000 0.05 0.69 Q2 1 -0.1081 0.4841 0.7509 11.00000 0.05 0.37 Q3 1 -0.1586 0.4599 0.7165 11.00000 0.05 0.32 Q4 1 0.1359 0.3509 0.6579 11.00000 0.05 0.31 Q5 1 0.1237 0.5268 0.6696 11.00000 0.05 0.29 Q6 1 0.3628 0.1170 0.8039 11.00000 0.05 0.29 Q7 1 -0.0147 0.3545 0.7393 11.00000 0.05 0.27 Q8 1 0.1976 0.3058 0.6777 11.00000 0.05 0.27 Q9 1 -0.1611 0.4121 0.7474 11.00000 0.05 0.26 Q10 1 0.0595 0.1035 0.7273 11.00000 0.05 0.26 Q11 1 0.5190 -0.0657 1.0186 11.00000 0.05 0.25 Q12 1 -0.0033 0.3668 0.7474 11.00000 0.05 0.25 Q13 1 0.2164 0.3911 0.6841 11.00000 0.05 0.24 Q14 1 0.2456 -0.0008 0.7108 11.00000 0.05 0.24 Q15 1 0.1372 0.1753 0.9203 11.00000 0.05 0.24 Q16 1 0.2465 -0.0114 0.9529 11.00000 0.05 0.24 Q17 1 0.0388 -0.2813 1.0456 11.00000 0.05 0.23 Q18 1 0.5210 -0.0535 0.8893 11.00000 0.05 0.23 Q19 1 0.4169 0.0074 0.9582 11.00000 0.05 0.23 Q20 1 0.4980 0.0525 0.8719 11.00000 0.05 0.23