TITL 04mbh0606 in P-1 CELL 0.71073 4.8651 9.4161 19.1274 98.133 95.126 97.982 ZERR 2.00 0.0021 0.0032 0.0119 0.030 0.069 0.031 LATT 1 SFAC C H O N UNIT 24 50 26 2 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W SHEL 7 0.77 HTAB O2 O1B HTAB O32 O4B HTAB O32 O31B EQIV_$1 -x+3, -y+1, -z+1 HTAB O1A O31A_$1 EQIV_$2 -x+2, -y+2, -z+1 HTAB O2 O3_$2 EQIV_$3 x+1, y, z HTAB O3 O2_$3 HTAB O33 O32_$3 EQIV_$4 x-1, y, z HTAB O4A O31B_$4 EQIV_$5 -x+2, -y+1, -z+1 HTAB N25 O4B_$5 HTAB N25 O3_$5 HTAB N25 O33_$5 HTAB O1W O34A_$5 HTAB O1W O33_$5 EQIV_$6 x-1, y-1, z HTAB N25 O1B_$6 EQIV_$7 x, y, z-1 HTAB O34B O1W_$7 EQIV_$8 -x+1, -y+1, -z+1 HTAB O1W O34A_$8 FMAP 2 PLAN 10 SIZE 0.02 0.10 0.20 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.054600 0.182800 FVAR 0.90511 MOLE 1 C1 1 1.167580 0.835656 0.607993 11.00000 0.01635 0.02134 = 0.01701 0.00397 0.00352 0.00598 C2 1 0.937834 0.775117 0.548006 11.00000 0.01695 0.01520 = 0.02049 0.00293 -0.00099 0.00282 AFIX 13 H2 2 0.817736 0.691884 0.562752 11.00000 -1.20000 AFIX 0 C3 1 1.065524 0.717797 0.481699 11.00000 0.01648 0.01609 = 0.01970 0.00464 0.00052 0.00132 AFIX 13 H3 2 1.170934 0.638079 0.492404 11.00000 -1.20000 AFIX 0 C4 1 0.838463 0.658251 0.421334 11.00000 0.01728 0.01478 = 0.02157 0.00185 0.00410 0.00561 O1A 3 1.289644 0.731623 0.627487 11.00000 0.02388 0.02451 = 0.02522 0.00154 -0.00932 0.00491 AFIX 147 H1 2 1.422796 0.766391 0.658998 11.00000 -1.50000 AFIX 0 O1B 3 1.219829 0.963895 0.631981 11.00000 0.02136 0.01997 = 0.02324 0.00051 -0.00136 0.00146 O2 3 0.766470 0.879611 0.532928 11.00000 0.01836 0.01857 = 0.02731 0.00179 -0.00202 0.00461 AFIX 147 H2O 2 0.856831 0.963379 0.545844 11.00000 -1.50000 AFIX 0 O3 3 1.248712 0.826621 0.457734 11.00000 0.01426 0.02356 = 0.02269 0.00679 0.00029 -0.00108 AFIX 147 H3O 2 1.405302 0.838845 0.481944 11.00000 -1.50000 AFIX 0 O4A 3 0.644441 0.564833 0.440345 11.00000 0.02000 0.01955 = 0.01968 0.00093 -0.00156 -0.00239 AFIX 147 H4 2 0.536633 0.523215 0.404312 11.00000 -1.50000 AFIX 0 O4B 3 0.840705 0.691940 0.362261 11.00000 0.02108 0.02255 = 0.01706 0.00456 0.00210 0.00157 MOLE 2 C21 1 0.696822 -0.028950 0.920825 11.00000 0.05574 0.03450 = 0.03070 0.01137 0.00628 0.00816 AFIX 137 H21A 2 0.627046 0.051139 0.948843 11.00000 -1.50000 H21B 2 0.817239 -0.073954 0.952174 11.00000 -1.50000 H21C 2 0.538829 -0.101442 0.897711 11.00000 -1.50000 AFIX 0 C22 1 0.862925 0.028930 0.864733 11.00000 0.03449 0.02474 = 0.02484 0.00307 -0.00037 0.00051 AFIX 23 H22A 2 1.009022 0.109847 0.887923 11.00000 -1.20000 H22B 2 0.957248 -0.048843 0.841634 11.00000 -1.20000 AFIX 0 C23 1 0.681025 0.082210 0.808561 11.00000 0.02486 0.02128 = 0.02427 0.00227 0.00407 0.00124 AFIX 23 H23A 2 0.530644 0.002470 0.786460 11.00000 -1.20000 H23B 2 0.592513 0.162761 0.831256 11.00000 -1.20000 AFIX 0 C24 1 0.847109 0.133838 0.752032 11.00000 0.01984 0.02532 = 0.02470 0.00522 0.00184 0.00344 AFIX 23 H24A 2 1.000353 0.211866 0.774346 11.00000 -1.20000 H24B 2 0.931970 0.052580 0.728629 11.00000 -1.20000 AFIX 0 N25 4 0.670906 0.189719 0.697472 11.00000 0.02118 0.02662 = 0.02435 0.00522 0.00395 0.00034 AFIX 137 H25B 2 0.772305 0.208915 0.661239 11.00000 -1.50000 H25C 2 0.613698 0.272583 0.717527 11.00000 -1.50000 H25A 2 0.519138 0.121778 0.680340 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 1.211584 0.365930 0.286689 11.00000 0.01342 0.02471 = 0.02145 0.00571 -0.00070 0.00030 C32 1 1.008673 0.380828 0.223796 11.00000 0.01642 0.01997 = 0.01950 0.00201 -0.00059 0.00383 AFIX 13 H32 2 0.882058 0.286442 0.207857 11.00000 -1.20000 AFIX 0 C33 1 1.171341 0.420187 0.162605 11.00000 0.01714 0.01691 = 0.02076 0.00042 0.00083 0.00296 AFIX 13 H33 2 1.270957 0.338201 0.145367 11.00000 -1.20000 AFIX 0 C34 1 0.969279 0.446263 0.102447 11.00000 0.02102 0.02661 = 0.01923 0.00124 0.00443 0.00428 O31A 3 1.317949 0.250545 0.280563 11.00000 0.02521 0.02266 = 0.02517 0.00352 -0.00627 0.00649 O31B 3 1.258612 0.468486 0.337353 11.00000 0.02037 0.02257 = 0.01910 0.00045 -0.00401 0.00285 O32 3 0.846350 0.491342 0.242188 11.00000 0.02193 0.02758 = 0.01784 -0.00013 -0.00086 0.00947 AFIX 147 H32O 2 0.891632 0.528401 0.284971 11.00000 -1.50000 AFIX 0 O33 3 1.367273 0.548346 0.183222 11.00000 0.01525 0.02430 = 0.02860 0.00422 -0.00203 0.00217 AFIX 147 H33O 2 1.521848 0.526760 0.197797 11.00000 -1.50000 AFIX 0 O34A 3 0.981568 0.559965 0.079483 11.00000 0.02686 0.02639 = 0.02319 0.00844 -0.00017 0.00379 O34B 3 0.781963 0.330900 0.079754 11.00000 0.02843 0.03056 = 0.02564 0.00771 -0.01016 -0.00337 AFIX 147 H34 2 0.683850 0.344482 0.043593 11.00000 -1.50000 AFIX 0 MOLE 4 O1W 3 0.496925 0.328406 0.961339 11.00000 0.02379 0.02870 = 0.02568 0.00668 -0.00117 0.00428 H1W 2 0.355464 0.365589 0.954682 11.00000 0.05321 H2W 2 0.611114 0.358581 0.932834 11.00000 0.07643 HKLF 4 REM 04mbh0606 in P-1 REM R1 = 0.0596 for 2204 Fo > 4sig(Fo) and 0.1343 for all 3899 data REM 252 parameters refined using 3 restraints END WGHT 0.0549 0.1806 REM Highest difference peak 0.319, deepest hole -0.397, 1-sigma level 0.073 Q1 1 1.5374 0.2902 0.2298 11.00000 0.05 0.32 Q2 1 1.0645 0.1505 0.3107 11.00000 0.05 0.26 Q3 1 0.6305 0.4803 0.3166 11.00000 0.05 0.26 Q4 1 1.0182 0.2001 0.2698 11.00000 0.05 0.25 Q5 1 1.5221 0.7962 0.4494 11.00000 0.05 0.25 Q6 1 1.2471 0.7723 0.4068 11.00000 0.05 0.25 Q7 1 1.1354 -0.1374 0.8473 11.00000 0.05 0.25 Q8 1 1.3920 0.6713 0.2073 11.00000 0.05 0.24 Q9 1 1.1429 0.1355 0.2361 11.00000 0.05 0.24 Q10 1 0.8075 0.2174 0.2564 11.00000 0.05 0.24