TITL 04src1116 in P-1 CELL 0.71073 9.1978 12.7114 18.0814 88.343 80.737 86.262 ZERR 2.00 0.0008 0.0037 0.0045 0.021 0.012 0.014 LATT 1 SFAC C H N O CL MN UNIT 52 70 26 43 6 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DELU SIMU DFIX 0.84 0.02 O71 H71A O71 H71B DANG 1.35 0.02 H71A H71B DFIX 0.84 0.02 O2 H2WA O2 H2WB DANG 1.35 0.02 H2WA H2WB DFIX 0.84 0.02 O3 H3WA O3 H3WB DANG 1.35 0.02 H3WA H3WB DFIX 0.84 0.02 O4 H4WA O4 H4WB DANG 1.35 0.02 H4WA H4WB DFIX 0.84 0.02 O5 H5WA O5 H5WB DANG 1.35 0.02 H5WA H5WB DANG -2.70 0.05 MN1 H2WA MN1 H2WB MN1 H3WA MN1 H3WB DANG -2.70 0.05 MN2 H4WA MN2 H4WB MN2 H5WA MN2 H5WB EQIV $1 -x+1, -y+1, -z FREE O51 O51_$1 FREE N61 H71A FREE O61 H71A FREE O62 H71A FREE N61 H71B FREE O61 H71B FREE O62 H71B FMAP 2 PLAN 10 SIZE 0.04 0.10 0.24 ACTA BOND $H BUMP 0.01000 L.S. 20 TEMP -153.00 WGHT 0.095100 12.909399 FVAR 0.29270 MOLE 1 C1 1 0.066044 0.980729 0.229137 11.00000 0.02819 0.04177 = 0.05617 0.01302 -0.00215 0.00326 AFIX 43 H1 2 -0.004592 1.006128 0.269928 11.00000 -1.20000 AFIX 0 C2 1 0.119417 1.050300 0.173828 11.00000 0.03736 0.04928 = 0.06656 0.02399 -0.00840 -0.00006 AFIX 43 H2 2 0.086036 1.122616 0.176396 11.00000 -1.20000 AFIX 0 C3 1 0.220957 1.014979 0.114965 11.00000 0.03425 0.05158 = 0.05422 0.02512 -0.00758 -0.00564 AFIX 43 H3 2 0.257936 1.061907 0.075583 11.00000 -1.20000 AFIX 0 C4 1 0.268916 0.910016 0.113659 11.00000 0.03883 0.04566 = 0.04122 0.02014 -0.00805 -0.00749 AFIX 43 H4 2 0.339839 0.883114 0.073501 11.00000 -1.20000 AFIX 0 C5 1 0.211630 0.844776 0.172003 11.00000 0.02858 0.04688 = 0.03467 0.01393 -0.00904 -0.00779 C6 1 0.257659 0.731212 0.174855 11.00000 0.01962 0.05173 = 0.03191 0.01316 -0.00723 -0.00126 C7 1 0.202891 0.496773 0.177851 11.00000 0.02642 0.04468 = 0.02328 0.00715 -0.00681 -0.01120 C8 1 0.274294 0.391490 0.191809 11.00000 0.02549 0.04379 = 0.02784 0.00107 -0.00508 -0.00896 C9 1 0.317655 0.316167 0.137680 11.00000 0.03734 0.05935 = 0.02862 -0.00188 -0.00609 -0.00771 AFIX 43 H9 2 0.293553 0.326206 0.088707 11.00000 -1.20000 AFIX 0 C10 1 0.396516 0.226349 0.156407 11.00000 0.04269 0.05277 = 0.03779 -0.01337 -0.00550 0.00544 AFIX 43 H10 2 0.430830 0.174958 0.119486 11.00000 -1.20000 AFIX 0 C11 1 0.426301 0.210311 0.228961 11.00000 0.03659 0.04358 = 0.03867 -0.00754 -0.00535 0.00670 AFIX 43 H11 2 0.478749 0.147946 0.242908 11.00000 -1.20000 AFIX 0 C12 1 0.376721 0.288525 0.280015 11.00000 0.02557 0.03769 = 0.02930 0.00401 -0.00467 -0.00863 C13 1 0.402132 0.283183 0.360058 11.00000 0.02464 0.03399 = 0.03229 0.00358 -0.00665 -0.00363 C14 1 0.466429 0.197236 0.393580 11.00000 0.02775 0.03298 = 0.03471 0.00027 -0.00157 0.00466 AFIX 43 H14 2 0.501822 0.136077 0.365632 11.00000 -1.20000 AFIX 0 C15 1 0.478209 0.201842 0.467907 11.00000 0.03340 0.03114 = 0.03843 0.00732 -0.00786 0.00086 AFIX 43 H15 2 0.521612 0.143407 0.492174 11.00000 -1.20000 AFIX 0 C16 1 0.425887 0.293324 0.508293 11.00000 0.02950 0.03692 = 0.02469 0.00550 -0.00658 -0.00108 AFIX 43 H16 2 0.432831 0.297693 0.559957 11.00000 -1.20000 AFIX 0 C17 1 0.364825 0.375690 0.471156 11.00000 0.01965 0.02849 = 0.02719 0.00488 -0.00467 -0.00531 C18 1 0.300486 0.477591 0.505405 11.00000 0.01867 0.03227 = 0.02452 0.00807 -0.00265 -0.00298 C19 1 0.091906 0.681600 0.446366 11.00000 0.02359 0.03605 = 0.02627 0.00573 -0.00013 0.00054 C20 1 -0.004488 0.778855 0.468290 11.00000 0.02367 0.03291 = 0.03430 0.01119 0.00121 0.00030 C21 1 -0.030653 0.815796 0.540216 11.00000 0.03784 0.03422 = 0.03486 0.01059 0.00386 0.00845 AFIX 43 H21 2 0.012890 0.779932 0.578793 11.00000 -1.20000 AFIX 0 C22 1 -0.122008 0.906599 0.555437 11.00000 0.04015 0.03381 = 0.04780 -0.00033 0.01264 0.00200 AFIX 43 H22 2 -0.141225 0.934425 0.604489 11.00000 -1.20000 AFIX 0 C23 1 -0.183991 0.955348 0.498187 11.00000 0.02729 0.02850 = 0.06677 0.00678 0.00300 0.00932 AFIX 43 H23 2 -0.248736 1.016525 0.507464 11.00000 -1.20000 AFIX 0 C24 1 -0.151901 0.915323 0.428238 11.00000 0.02389 0.03576 = 0.05576 0.01582 -0.00090 0.00290 AFIX 43 H24 2 -0.193613 0.950877 0.388956 11.00000 -1.20000 AFIX 0 N1 3 0.109497 0.878585 0.227910 11.00000 0.02453 0.04405 = 0.04023 0.01592 -0.00700 -0.00023 N2 3 0.389388 0.699099 0.137949 11.00000 0.03174 0.05847 = 0.04606 0.02579 0.00467 -0.00169 AFIX 93 H2A 2 0.419001 0.631886 0.138604 11.00000 -1.20000 H2B 2 0.446885 0.745077 0.112890 11.00000 -1.20000 AFIX 0 N3 3 0.163447 0.671219 0.213627 11.00000 0.02486 0.04200 = 0.02508 0.00776 -0.00708 -0.00429 N4 3 0.219964 0.567160 0.225960 11.00000 0.02742 0.03846 = 0.02215 0.00537 -0.00363 0.00344 N5 3 0.137992 0.514660 0.118059 11.00000 0.05622 0.04150 = 0.03823 0.00819 -0.02549 -0.01248 AFIX 93 H5A 2 0.102167 0.578544 0.108340 11.00000 -1.20000 H5B 2 0.130680 0.462665 0.088033 11.00000 -1.20000 AFIX 0 N6 3 0.302879 0.376868 0.262276 11.00000 0.01958 0.03872 = 0.02322 0.00309 -0.00267 -0.00422 N7 3 0.352538 0.371005 0.398062 11.00000 0.01795 0.02888 = 0.02578 0.00522 -0.00620 -0.00216 N8 3 0.334338 0.506340 0.571120 11.00000 0.02587 0.03313 = 0.02924 0.00252 -0.00966 0.00132 AFIX 93 H8A 2 0.296340 0.566214 0.591260 11.00000 -1.20000 H8B 2 0.394531 0.465314 0.594066 11.00000 -1.20000 AFIX 0 N9 3 0.213935 0.531134 0.466860 11.00000 0.02474 0.03325 = 0.02295 0.00430 -0.00324 0.00359 N10 3 0.140799 0.623560 0.498554 11.00000 0.02328 0.03387 = 0.02257 0.00469 -0.00030 0.00590 N12 3 -0.063125 0.827002 0.411844 11.00000 0.02316 0.03684 = 0.03857 0.01395 0.00073 0.00345 O1 4 0.115575 0.659785 0.375508 11.00000 0.02988 0.04282 = 0.02106 0.00906 -0.00206 0.00673 O2 4 -0.195229 0.823670 0.255399 11.00000 0.02986 0.05880 = 0.05065 0.02298 -0.01399 -0.00137 O3 4 -0.133157 0.613938 0.307270 11.00000 0.02137 0.05475 = 0.08861 0.03717 -0.01140 -0.00749 O4 4 0.015285 0.436602 0.361674 11.00000 0.02568 0.04349 = 0.02250 0.00541 -0.00133 -0.00277 O5 4 0.453833 0.591404 0.329590 11.00000 0.03931 0.02816 = 0.03811 0.00622 -0.01727 -0.00475 MN1 6 -0.003888 0.750919 0.299810 11.00000 0.02175 0.04150 = 0.03260 0.01577 -0.00289 0.00180 MN2 6 0.238344 0.508720 0.344954 11.00000 0.02214 0.03370 = 0.02191 0.00517 -0.00450 0.00155 H2WA 2 -0.200850 0.820822 0.209731 11.00000 -1.50000 H2WB 2 -0.279104 0.836414 0.279184 11.00000 -1.50000 H3WA 2 -0.102943 0.555977 0.324438 11.00000 -1.50000 H3WB 2 -0.219962 0.626370 0.329449 11.00000 -1.50000 H4WA 2 -0.000376 0.394343 0.330931 11.00000 -1.50000 H4WB 2 -0.017523 0.417167 0.404675 11.00000 -1.50000 H5WA 2 0.506741 0.577733 0.288836 11.00000 -1.50000 H5WB 2 0.434421 0.657061 0.330426 11.00000 -1.50000 MOLE 2 O11 4 0.308036 0.852385 0.384347 11.00000 0.06480 0.13175 = 0.08238 0.00456 0.00786 -0.05342 O12 4 0.482293 0.806161 0.283746 11.00000 0.11723 0.03277 = 0.16245 -0.02244 0.04283 0.00752 O13 4 0.372077 0.974821 0.291426 11.00000 0.12989 0.03638 = 0.08694 0.00213 -0.07329 0.01104 O14 4 0.537638 0.923370 0.369267 11.00000 0.05791 0.09645 = 0.11038 0.06029 -0.05784 -0.04726 CL11 5 0.424729 0.889967 0.332169 11.00000 0.03064 0.03498 = 0.04448 0.00914 -0.00884 0.00319 MOLE 3 O21 4 0.706859 0.683647 0.072352 11.00000 0.04835 0.10048 = 0.23066 0.01993 -0.00789 -0.01097 O22 4 0.923322 0.624515 0.006130 11.00000 0.14648 0.06718 = 0.07500 -0.03627 -0.05444 0.04820 O23 4 0.843587 0.799335 -0.000464 11.00000 0.15347 0.06419 = 0.05942 0.01503 -0.02069 0.02223 O24 4 0.924182 0.728135 0.105162 11.00000 0.11814 0.05470 = 0.08943 -0.02030 -0.07519 0.01820 CL21 5 0.849115 0.710631 0.046689 11.00000 0.04251 0.03894 = 0.03598 -0.00134 -0.01687 0.00203 MOLE 4 O31 4 -0.022131 1.269688 0.270786 11.00000 0.03560 0.08360 = 0.09134 -0.04007 -0.00871 -0.01110 O32 4 -0.267430 1.334824 0.303893 11.00000 0.04213 0.06108 = 0.08489 -0.02669 -0.00176 -0.00971 O33 4 -0.196124 1.239508 0.195195 11.00000 0.09633 0.18790 = 0.11853 -0.09329 -0.05910 0.03956 O34 4 -0.210368 1.151584 0.295660 11.00000 0.07185 0.06139 = 0.24770 -0.01384 0.03402 -0.00933 CL33 5 -0.173554 1.257352 0.265233 11.00000 0.03403 0.09196 = 0.05265 -0.02238 -0.00830 -0.00982 MOLE 5 C41 1 0.797196 0.018981 0.106504 11.00000 0.19860 0.08442 = 0.25923 -0.09677 -0.14471 0.00821 AFIX 137 H41A 2 0.821890 0.073689 0.068050 11.00000 -1.50000 H41B 2 0.873260 -0.039136 0.099804 11.00000 -1.50000 H41C 2 0.792240 0.048841 0.156278 11.00000 -1.50000 AFIX 0 N41 3 0.660281 -0.018819 0.099901 11.00000 0.11784 0.10687 = 0.06009 -0.01615 -0.02729 0.05113 O41 4 0.593167 0.032849 0.057411 11.00000 0.12327 0.15319 = 0.04463 0.00123 -0.01537 0.08145 O42 4 0.622522 -0.104075 0.135528 11.00000 0.11432 0.16039 = 0.09858 0.04352 0.00024 0.04013 MOLE 6 PART 1 O71 4 0.681835 0.559735 0.227393 10.50000 0.03235 0.11700 = 0.05683 -0.00830 -0.01394 -0.00191 H71A 2 0.686337 0.493496 0.225807 10.50000 -1.50000 H71B 2 0.700040 0.582233 0.183022 10.50000 -1.50000 MOLE 7 C51 1 0.722751 0.343576 0.040254 10.50000 0.06167 0.08933 = 0.05714 -0.02584 0.01876 0.00670 AFIX 137 H51A 2 0.719912 0.307324 0.088995 10.50000 -1.50000 H51B 2 0.821108 0.369424 0.023987 10.50000 -1.50000 H51C 2 0.701008 0.294349 0.003344 10.50000 -1.50000 AFIX 0 N51 3 0.609126 0.435418 0.047089 10.50000 0.04959 0.05339 = 0.05443 -0.01027 0.01373 -0.01725 O51 4 0.609697 0.455411 -0.020113 10.50000 0.33166 0.11004 = 0.08775 0.04155 -0.11788 -0.08559 O52 4 0.561620 0.472550 0.108136 10.50000 0.05672 0.04899 = 0.07838 -0.01890 -0.01849 0.01466 PART 2 C61 1 0.716334 0.417639 0.078946 10.50000 0.03614 0.06036 = 0.04414 -0.00276 -0.00444 -0.00913 AFIX 137 H61A 2 0.663775 0.352706 0.087949 10.50000 -1.50000 H61B 2 0.821056 0.399903 0.060811 10.50000 -1.50000 H61C 2 0.674311 0.461583 0.041259 10.50000 -1.50000 AFIX 0 N61 3 0.701286 0.475115 0.148433 10.50000 0.03322 0.03192 = 0.04117 0.00130 -0.00207 -0.00425 O61 4 0.578524 0.498767 0.180752 10.50000 0.03829 0.04689 = 0.03859 -0.00128 0.00259 -0.00112 O62 4 0.813821 0.499241 0.169293 10.50000 0.04201 0.05858 = 0.04792 0.00004 -0.01351 -0.00844 HKLF 4 REM 04src1116 in P-1 REM R1 = 0.0943 for 5809 Fo > 4sig(Fo) and 0.1575 for all 9493 data REM 664 parameters refined using 632 restraints END WGHT 0.0950 12.9201 REM Highest difference peak 1.719, deepest hole -1.605, 1-sigma level 0.126 Q1 1 0.5558 0.4749 -0.0095 11.00000 0.05 1.72 Q2 1 0.8560 0.3743 0.1913 11.00000 0.05 1.04 Q3 1 -0.1642 1.3233 0.2407 11.00000 0.05 0.97 Q4 1 0.8566 0.0920 0.0393 11.00000 0.05 0.82 Q5 1 0.6903 0.7672 0.0362 11.00000 0.05 0.81 Q6 1 0.7360 0.0656 0.0667 11.00000 0.05 0.78 Q7 1 0.7766 0.6995 0.1315 11.00000 0.05 0.73 Q8 1 0.5185 0.8020 0.3178 11.00000 0.05 0.68 Q9 1 -0.2231 1.2905 0.3524 11.00000 0.05 0.63 Q10 1 0.8231 0.6151 0.0324 11.00000 0.05 0.61