TITL ssg0307 in P2(1)2(1)2(1) CELL 0.68950 5.3880 9.9210 18.2650 90.000 90.000 90.000 ZERR 4.00 0.0013 0.0030 0.0050 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 UNIT 28 48 8 28 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x+3/2, -y+1, z-1/2 HTAB O1B O22_$1 EQIV_$2 x-1/2, -y+1/2, -z HTAB O2 O4B_$2 EQIV_$3 x+1, y, z HTAB O3 O2_$3 HTAB O3 O1B_$3 HTAB O4A O22_$3 EQIV_$4 x-1, y, z HTAB N21 O4B_$4 EQIV_$5 -x+5/2, -y+1, z+1/2 HTAB N23 O1A_$5 FMAP 2 PLAN 10 SIZE 0.05 0.06 0.13 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.046400 0.197000 FVAR 0.62156 MOLE 1 C1 1 1.116049 0.606582 -0.053382 11.00000 0.01415 0.02191 = 0.01618 0.00048 0.00191 0.00396 C2 1 1.137154 0.526930 0.018211 11.00000 0.01462 0.02079 = 0.01537 -0.00013 -0.00037 0.00043 AFIX 13 H2 2 1.105793 0.591361 0.059286 11.00000 -1.20000 AFIX 0 C3 1 1.407589 0.480466 0.024347 11.00000 0.01498 0.02194 = 0.01656 -0.00003 -0.00109 -0.00027 AFIX 13 H3 2 1.519537 0.560462 0.028698 11.00000 -1.20000 AFIX 0 C4 1 1.436030 0.390403 0.091459 11.00000 0.01224 0.02413 = 0.01769 0.00022 -0.00201 -0.00080 O1A 4 1.238626 0.706617 -0.064453 11.00000 0.02427 0.02461 = 0.02241 0.00470 0.00029 -0.00243 O1B 4 0.956903 0.553010 -0.100119 11.00000 0.02436 0.02802 = 0.01638 0.00367 -0.00507 -0.00196 AFIX 147 H1 2 0.959450 0.596887 -0.139444 11.00000 0.04897 AFIX 0 O2 4 0.967354 0.420043 0.025781 11.00000 0.01573 0.02042 = 0.02073 -0.00009 0.00106 -0.00118 AFIX 147 H2O 2 1.005264 0.357833 -0.003342 11.00000 -1.50000 AFIX 0 O3 4 1.462634 0.408628 -0.040319 11.00000 0.01449 0.03371 = 0.01791 -0.00120 0.00231 0.00431 AFIX 147 H3O 2 1.617140 0.405811 -0.046265 11.00000 -1.50000 AFIX 0 O4A 4 1.416147 0.459598 0.153061 11.00000 0.02721 0.02424 = 0.01709 -0.00104 -0.00572 0.00419 AFIX 147 H4 2 1.447705 0.408990 0.188736 11.00000 0.03528 AFIX 0 O4B 4 1.473001 0.270227 0.088491 11.00000 0.02326 0.02266 = 0.02047 -0.00010 -0.00351 0.00399 MOLE 2 C22 1 0.753428 0.249732 0.263812 11.00000 0.01915 0.02109 = 0.01580 0.00236 0.00056 -0.00181 C24 1 1.094105 0.115540 0.290451 11.00000 0.01868 0.02739 = 0.02321 0.00156 -0.00259 0.00307 AFIX 23 H24A 2 1.060050 0.034205 0.320203 11.00000 -1.20000 H24B 2 1.272176 0.138987 0.294493 11.00000 -1.20000 AFIX 0 C25 1 1.016693 0.095130 0.210329 11.00000 0.03286 0.03798 = 0.02431 -0.00545 -0.00537 0.01676 AFIX 23 H25A 2 1.139616 0.134974 0.176350 11.00000 -1.20000 H25B 2 0.995878 -0.001679 0.198705 11.00000 -1.20000 AFIX 0 N21 3 0.780393 0.166540 0.206905 11.00000 0.02582 0.03045 = 0.01928 -0.00541 -0.00545 0.00892 AFIX 43 H21 2 0.669907 0.156147 0.171874 11.00000 0.06800 AFIX 0 N23 3 0.935838 0.228212 0.312298 11.00000 0.02681 0.02640 = 0.02031 -0.00373 -0.00662 0.00416 AFIX 43 H23 2 0.957641 0.276037 0.352361 11.00000 0.03812 AFIX 0 O22 4 0.582138 0.335695 0.270974 11.00000 0.02253 0.02770 = 0.01646 -0.00105 -0.00048 0.00552 HKLF 4 REM ssg0307 in P2(1)2(1)2(1) REM R1 = 0.0311 for 2085 Fo > 4sig(Fo) and 0.0322 for all 2167 data REM 153 parameters refined using 0 restraints END WGHT 0.0463 0.1969 REM Highest difference peak 0.330, deepest hole -0.176, 1-sigma level 0.041 Q1 1 1.4279 0.4389 0.0594 11.00000 0.05 0.33 Q2 1 1.1151 0.5613 -0.0179 11.00000 0.05 0.32 Q3 1 0.7289 0.1962 0.1601 11.00000 0.05 0.22 Q4 1 1.2690 0.5031 0.0226 11.00000 0.05 0.20 Q5 1 1.4257 0.4411 -0.0065 11.00000 0.05 0.19 Q6 1 1.0488 0.0790 0.2569 11.00000 0.05 0.19 Q7 1 1.4202 0.4434 -0.0792 11.00000 0.05 0.17 Q8 1 1.5361 0.3419 0.0814 11.00000 0.05 0.16 Q9 1 1.0431 0.0355 0.1780 11.00000 0.05 0.15 Q10 1 0.5779 0.3890 0.2382 11.00000 0.05 0.14