TITL 2008src0992 in P-1 CELL 0.71073 7.2720 7.4040 18.1310 86.128 78.470 89.295 ZERR 4.00 0.0015 0.0015 0.0036 0.030 0.030 0.030 LATT 1 SFAC C H O S MO ND UNIT 20 12 32 4 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DELU EADP O38 O32 EADP O39 O32 SIMU C23 C22 C21 C26 FMAP 2 PLAN 10 SIZE 0.01 0.02 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.024500 78.373100 FVAR 0.27287 C1 1 0.209313 0.438557 0.876336 11.00000 0.02279 0.01426 = 0.01819 -0.00146 -0.00416 0.00365 C2 1 0.018380 0.415843 0.904989 11.00000 0.02481 0.01831 = 0.00908 -0.00094 -0.01099 -0.00426 AFIX 43 H2 2 -0.059024 0.366087 0.875008 11.00000 -1.20000 AFIX 0 C3 1 -0.060456 0.465338 0.977219 11.00000 0.02204 0.01673 = 0.01698 0.00456 -0.00455 0.00427 C5 1 -0.248173 0.431596 1.010546 11.00000 0.02333 0.03445 = 0.03851 -0.00233 -0.00584 0.00757 AFIX 43 H5 2 -0.325377 0.374725 0.982391 11.00000 -1.20000 AFIX 0 C6 1 0.325086 0.523419 0.918538 11.00000 0.03302 0.00741 = 0.02969 -0.00729 -0.00496 -0.00081 AFIX 43 H6 2 0.453460 0.548070 0.897535 11.00000 -1.20000 AFIX 0 C21 1 -0.090340 0.899170 0.882047 11.00000 0.02353 0.01880 = 0.00602 0.00648 -0.00492 -0.00132 C22 1 -0.258283 0.895034 0.938923 11.00000 0.02916 0.02558 = 0.02730 -0.00514 0.00119 -0.00983 AFIX 43 H22 2 -0.372751 0.856417 0.927347 11.00000 -1.20000 AFIX 0 C23 1 -0.255465 0.945990 1.009526 11.00000 0.01115 0.03267 = 0.02926 -0.01607 0.00022 0.00515 AFIX 43 H23 2 -0.367069 0.942780 1.047201 11.00000 -1.20000 AFIX 0 C24 1 -0.080967 1.004830 1.026317 11.00000 0.01579 0.02360 = 0.01011 0.00117 0.00254 0.00883 C26 1 0.074904 0.944167 0.900671 11.00000 0.01905 0.02173 = 0.01313 -0.00743 -0.00026 0.00609 AFIX 43 H26 2 0.187838 0.941132 0.863880 11.00000 -1.20000 AFIX 0 O1 3 0.456821 0.233671 0.802004 11.00000 0.02073 0.01620 = 0.01985 0.00123 -0.00692 -0.00061 O2 3 0.170138 0.291269 0.754815 11.00000 0.01193 0.03167 = 0.01064 -0.00046 -0.00190 0.00078 O3 3 0.404261 0.527925 0.746084 11.00000 0.02513 0.01916 = 0.01738 0.00383 -0.00734 -0.00539 O21 3 -0.257376 0.724347 0.800307 11.00000 0.01998 0.01513 = 0.02005 -0.00276 -0.00108 -0.00398 O22 3 0.072542 0.769905 0.757300 11.00000 0.01210 0.03004 = 0.00607 -0.00453 -0.00339 -0.00165 O23 3 -0.137288 0.020558 0.750919 11.00000 0.02120 0.01915 = 0.01536 -0.00128 -0.00226 -0.00016 O30 3 0.444230 0.889346 0.748400 11.00000 0.01163 0.02020 = 0.01631 -0.00357 -0.00305 -0.00306 O31 3 -0.194534 0.377669 0.751995 11.00000 0.01125 0.02080 = 0.01613 -0.00397 0.00218 -0.00176 O32 3 -0.292398 0.223546 0.624733 11.00000 0.01510 0.02110 = 0.00960 -0.00015 0.00188 -0.00239 O33 3 0.032325 0.565311 0.623367 11.00000 0.01515 0.02030 = 0.01068 0.00138 -0.00121 -0.00177 O34 3 0.401252 0.445473 0.593837 11.00000 0.01811 0.01986 = 0.01217 -0.00368 -0.00029 0.00079 O35 3 0.075160 0.284293 0.515662 11.00000 0.01745 0.02207 = 0.00467 0.00065 -0.00607 -0.00510 O36 3 0.339897 0.074845 0.623602 11.00000 0.01642 0.02427 = 0.00191 0.00196 -0.00216 0.00042 O37 3 0.403694 0.795093 0.515381 11.00000 0.02401 0.02162 = 0.00844 0.00036 0.00033 -0.00532 O38 3 0.667853 0.736416 0.621975 11.00000 0.01510 0.02110 = 0.00960 -0.00015 0.00188 -0.00239 O39 3 0.012577 -0.065651 0.598239 11.00000 0.01510 0.02110 = 0.00960 -0.00015 0.00188 -0.00239 S1 4 0.316371 0.367448 0.788452 11.00000 0.01350 0.01768 = 0.01099 -0.00121 -0.00211 0.00174 S2 4 -0.103405 0.848203 0.790682 11.00000 0.01544 0.01447 = 0.01005 -0.00090 -0.00039 -0.00130 MO1 5 0.515173 0.237990 0.580708 11.00000 0.01227 0.01479 = 0.00897 -0.00112 -0.00207 0.00031 MO2 5 -0.094559 0.737167 0.580209 11.00000 0.01171 0.01514 = 0.01021 -0.00136 -0.00236 -0.00022 ND1 6 0.018400 0.236100 0.649355 11.00000 0.01355 0.01440 = 0.01021 -0.00148 -0.00274 0.00076 ND2 6 0.329951 0.743809 0.646871 11.00000 0.01250 0.01490 = 0.01016 -0.00150 -0.00122 -0.00006 HKLF 4 REM 2008src0992 in P-1 REM R1 = 0.0728 for 3500 Fo > 4sig(Fo) and 0.1004 for all 4360 data REM 277 parameters refined using 148 restraints END WGHT 0.0267 77.0818 REM Highest difference peak 4.768, deepest hole -2.254, 1-sigma level 0.458 Q1 1 0.3372 0.6385 0.6554 11.00000 0.05 4.77 Q2 1 0.0276 0.3500 0.6381 11.00000 0.05 4.16 Q3 1 -0.0908 0.8435 0.5710 11.00000 0.05 2.78 Q4 1 0.2830 0.6592 0.7134 11.00000 0.05 2.36 Q5 1 -0.2472 1.0340 0.9122 11.00000 0.05 2.29 Q6 1 0.0673 0.3424 0.5773 11.00000 0.05 2.10 Q7 1 -0.3768 0.1493 0.6534 11.00000 0.05 2.10 Q8 1 0.0253 0.1313 0.6333 11.00000 0.05 2.05 Q9 1 -0.2261 1.0796 0.9722 11.00000 0.05 2.03 Q10 1 0.3423 0.7417 0.6072 11.00000 0.05 1.98