TITL 94SRC094 CELL 0.71069 9.6969 10.0628 13.2129 105.157 97.174 112.543 ZERR 1.00 0.0030 0.0013 0.0023 0.014 0.020 0.009 LATT 1 SFAC C H O P CL FE PD UNIT 46 46 3 2 2 2 1 MERG 2 OMIT -3.00 55.00 OMIT 1 0 4 OMIT 3 1 0 SHEL 7 0.84 BIND C19 C20' FREE C30 C31 DFIX 1.43 0.01 O30 C30 O30 C31 DFIX 1.515 0.005 C31 C32 C30 C33 ISOR 0.01 O30 C30 C31 C32 C33 FMAP 2 PLAN 10 SIZE 0.10 0.10 0.25 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.125500 0.724200 FVAR 9.99541 0.43525 PD1 7 0.000000 0.000000 0.000000 10.50000 0.01630 0.01814 = 0.02204 0.00589 0.00341 0.00488 FE1 6 0.170454 -0.152489 0.258402 11.00000 0.01889 0.02171 = 0.02368 0.00478 0.00100 0.00753 CL1 5 -0.125027 -0.247506 -0.120666 11.00000 0.02721 0.02008 = 0.02584 0.00478 0.00400 0.00404 P1 4 -0.116891 -0.090325 0.127424 11.00000 0.01722 0.02014 = 0.02477 0.00720 0.00513 0.00664 O1 3 0.231034 0.098777 0.551036 11.00000 0.06199 0.06005 = 0.03429 0.00981 0.01729 0.02365 C1 1 0.232411 0.116157 0.464297 11.00000 0.03827 0.04088 = 0.02854 -0.00552 -0.00039 0.01624 C2 1 0.298833 0.050284 0.384087 11.00000 0.01853 0.03322 = 0.02174 -0.00276 -0.00252 0.00148 C3 1 0.353431 -0.063342 0.389309 11.00000 0.02760 0.03556 = 0.03108 0.00826 -0.00197 0.01214 AFIX 43 H3 2 0.356832 -0.103282 0.446769 11.00000 -1.20000 AFIX 0 C4 1 0.401239 -0.104751 0.292893 11.00000 0.02455 0.03397 = 0.04138 0.00124 -0.00276 0.01100 AFIX 43 H4 2 0.444260 -0.175666 0.275507 11.00000 -1.20000 AFIX 0 C5 1 0.373778 -0.022638 0.228033 11.00000 0.02162 0.03934 = 0.02967 0.00533 0.00163 0.00829 AFIX 43 H5 2 0.395343 -0.029123 0.159182 11.00000 -1.20000 AFIX 0 C6 1 0.308431 0.072056 0.281684 11.00000 0.02610 0.02361 = 0.03076 0.00503 0.00054 0.00187 AFIX 43 H6 2 0.277066 0.137440 0.254625 11.00000 -1.20000 AFIX 0 C7 1 0.022828 -0.299672 0.111236 11.00000 0.02099 0.02213 = 0.02964 0.00173 -0.00025 0.00853 AFIX 43 H7 2 0.041752 -0.299390 0.042443 11.00000 -1.20000 AFIX 0 C8 1 0.059707 -0.384832 0.171390 11.00000 0.02192 0.01619 = 0.05081 0.00956 0.00085 0.00784 AFIX 43 H8 2 0.105977 -0.452103 0.150338 11.00000 -1.20000 AFIX 0 C9 1 0.012792 -0.348963 0.271622 11.00000 0.03297 0.02558 = 0.03925 0.01407 0.00137 0.01037 AFIX 43 H9 2 0.024621 -0.388492 0.328345 11.00000 -1.20000 AFIX 0 C10 1 -0.052501 -0.246964 0.271039 11.00000 0.01898 0.02892 = 0.03791 0.01360 0.00744 0.00359 AFIX 43 H10 2 -0.093027 -0.206385 0.326827 11.00000 -1.20000 AFIX 0 C11 1 -0.047865 -0.213722 0.171073 11.00000 0.01774 0.02145 = 0.02466 0.00517 0.00132 0.00853 C12 1 -0.325791 -0.200537 0.074254 11.00000 0.01799 0.02712 = 0.03270 0.00320 0.00585 0.01132 C13 1 -0.413277 -0.309472 0.115321 11.00000 0.02162 0.02851 = 0.04682 0.01161 0.01376 0.00849 AFIX 43 H13 2 -0.364455 -0.330763 0.171924 11.00000 -1.20000 AFIX 0 C14 1 -0.572285 -0.387299 0.073549 11.00000 0.02392 0.03124 = 0.07209 0.00766 0.01959 0.00705 AFIX 43 H14 2 -0.631736 -0.463786 0.100294 11.00000 -1.20000 AFIX 0 C15 1 -0.643577 -0.354038 -0.006108 11.00000 0.01774 0.04821 = 0.05616 -0.01026 0.00691 0.00702 AFIX 43 H15 2 -0.752459 -0.406912 -0.033723 11.00000 -1.20000 AFIX 0 C16 1 -0.559940 -0.246212 -0.045864 11.00000 0.03068 0.06942 = 0.05546 0.01408 -0.00287 0.02464 AFIX 43 H16 2 -0.610551 -0.223189 -0.100536 11.00000 -1.20000 AFIX 0 C17 1 -0.399767 -0.169025 -0.006666 11.00000 0.02616 0.05147 = 0.04659 0.02250 0.00373 0.01357 AFIX 43 H17 2 -0.341401 -0.094778 -0.035521 11.00000 -1.20000 AFIX 0 C18 1 -0.096776 0.053357 0.253015 11.00000 0.03127 0.02317 = 0.03094 0.00829 0.01469 0.00921 AFIX 23 H18A 2 -0.132493 0.001621 0.305399 11.00000 -1.20000 H18B 2 0.013964 0.124201 0.284235 11.00000 -1.20000 AFIX 0 C19 1 -0.186146 0.146534 0.239753 11.00000 0.02524 0.03093 = 0.07354 0.00775 0.01511 0.01503 AFIX 23 H19A 2 -0.183927 0.160438 0.168419 11.00000 -1.20000 H19B 2 -0.295125 0.083517 0.236321 11.00000 -1.20000 AFIX 0 PART 1 C20 1 -0.138371 0.297507 0.320589 21.00000 0.02857 0.01088 = 0.03782 0.01477 0.00261 0.00161 AFIX 23 H20A 2 -0.197410 0.349698 0.296227 21.00000 -1.20000 H20B 2 -0.027081 0.361820 0.331729 21.00000 -1.20000 AFIX 0 C21 1 -0.171469 0.270722 0.427249 21.00000 0.11302 0.05387 = 0.03077 0.02216 0.03347 0.05910 AFIX 33 H21A 2 -0.150235 0.368165 0.481668 21.00000 -1.50000 H21B 2 -0.105143 0.227874 0.454036 21.00000 -1.50000 H21C 2 -0.279937 0.199208 0.413416 21.00000 -1.50000 AFIX 0 PART 2 C20' 1 -0.145133 0.266809 0.368365 -21.00000 0.08273 0.03469 = 0.10469 0.01721 0.04039 0.03631 AFIX 23 H20C 2 -0.164178 0.207149 0.418196 -21.00000 -1.20000 H20D 2 -0.034697 0.340320 0.391377 -21.00000 -1.20000 AFIX 0 C21' 1 -0.243910 0.353785 0.375370 -21.00000 0.07222 0.05860 = 0.20662 -0.01746 0.04755 0.01646 AFIX 1 H21D 2 -0.236380 0.388810 0.458460 -21.00000 -1.50000 H21E 2 -0.345140 0.283190 0.343080 -21.00000 -1.50000 H21F 2 -0.202780 0.435440 0.356670 -21.00000 -1.50000 PART 0 O30 3 -0.625230 0.487610 0.669860 10.50000 0.19049 0.14505 = 0.16994 0.02282 0.04086 0.09875 C33 1 -0.500000 0.500000 0.500000 10.25000 0.01335 0.01119 = 0.01271 0.00146 0.00329 0.00799 C31 1 -0.478070 0.492270 0.663630 10.50000 0.06814 0.06521 = 0.10618 0.01801 -0.01999 0.02480 C30 1 -0.589770 0.533400 0.581080 10.50000 0.12437 0.09350 = 0.13406 0.03751 0.00258 0.04243 C32 1 -0.370510 0.435380 0.612820 10.50000 0.02684 0.05817 = 0.05939 -0.02065 0.01171 0.00689 H1 2 0.178210 0.166170 0.450190 11.00000 0.04494 HKLF 3 REM 94SRC094 REM R1 = 0.0514 for 2462 Fo > 4sig(Fo) and 0.0530 for all 2617 data REM 251 parameters refined using 34 restraints END WGHT 0.1200 1.0005 REM Highest difference peak 1.582, deepest hole -0.527, 1-sigma level 0.121 Q1 1 -0.4334 0.4836 0.5988 11.00000 0.05 1.02 Q2 1 -0.4054 0.3827 0.6251 11.00000 0.05 0.85 Q3 1 -0.6096 0.5164 0.6354 11.00000 0.05 0.65 Q4 1 0.0460 -0.2422 0.3840 11.00000 0.05 0.60 Q5 1 -0.3462 0.3067 0.4831 11.00000 0.05 0.57 Q6 1 0.2946 -0.0555 0.1306 11.00000 0.05 0.55 Q7 1 0.0333 -0.3812 0.2060 11.00000 0.05 0.47 Q8 1 0.0460 -0.5664 0.1149 11.00000 0.05 0.42 Q9 1 -0.0697 0.2273 0.4257 11.00000 0.05 0.34 Q10 1 0.0939 -0.0235 -0.0574 11.00000 0.05 0.33