TITL bas07 in P-1 CELL 0.71073 11.1642 11.9757 15.3867 108.556 104.156 93.044 ZERR 2.00 0.0116 0.0126 0.0159 0.021 0.021 0.024 LATT 1 SFAC C H N CL CR O UNIT 76 108 6 4 2 4 TEMP -50 ACTA 45 CONF SIZE 0.15 0.25 0.25 L.S. 20 BOND $H FMAP 2 PLAN 10 wpdb WGHT 0.079900 0.423900 FVAR 0.17288 CR1 5 0.788715 0.337210 0.111137 11.00000 0.04075 0.02698 = 0.02640 0.01006 0.00485 -0.00241 CL1 4 0.915426 0.499897 0.226186 11.00000 0.05790 0.03528 = 0.03682 0.00580 0.00321 -0.01086 CL2 4 0.740955 0.430469 -0.000161 11.00000 0.07002 0.03744 = 0.03777 0.01992 0.00178 -0.00754 O1 6 0.634407 0.389706 0.150550 11.00000 0.04767 0.03173 = 0.03871 0.01136 0.00968 0.00611 O2 6 0.937920 0.281402 0.062054 11.00000 0.04658 0.03159 = 0.04152 0.01247 0.01704 -0.00361 N1 3 0.821421 0.247336 0.211074 11.00000 0.03538 0.02815 = 0.02337 0.00897 0.00492 0.00099 N2 3 0.690746 0.172269 0.024343 11.00000 0.03384 0.02523 = 0.02560 0.00798 0.00569 0.00052 N3 3 0.523010 0.092157 -0.226390 11.00000 0.04518 0.03302 = 0.03101 0.01393 0.00370 -0.00265 C1 1 0.884177 0.287208 0.313467 11.00000 0.04669 0.02431 = 0.02364 0.00814 0.00211 -0.00372 C2 1 0.813901 0.317622 0.378711 11.00000 0.05484 0.03067 = 0.03100 0.01146 0.00766 0.00302 C3 1 0.875755 0.346879 0.475810 11.00000 0.07049 0.05085 = 0.03183 0.01491 0.01446 0.01028 AFIX 43 H3A 2 0.829854 0.367687 0.520907 11.00000 -1.20000 AFIX 0 C4 1 1.001516 0.345796 0.506351 11.00000 0.07589 0.06175 = 0.02781 0.01340 -0.00908 -0.00098 AFIX 43 H4A 2 1.041129 0.363845 0.571552 11.00000 -1.20000 AFIX 0 C5 1 1.068927 0.318167 0.440967 11.00000 0.05115 0.06364 = 0.03829 0.01843 -0.00513 -0.00352 AFIX 43 H5A 2 1.155486 0.319167 0.462565 11.00000 -1.20000 AFIX 0 C6 1 1.013448 0.288469 0.343046 11.00000 0.04385 0.04595 = 0.03795 0.01704 0.00112 -0.00025 C7 1 1.090826 0.256046 0.273638 11.00000 0.04313 0.08368 = 0.04414 0.02612 0.00457 0.00631 AFIX 13 H7A 2 1.038953 0.254435 0.210941 11.00000 -1.20000 AFIX 0 C8 1 1.128207 0.132743 0.261369 11.00000 0.07831 0.09497 = 0.07760 0.02212 0.02753 0.02480 AFIX 137 H8A 2 1.053818 0.074155 0.236962 11.00000 -1.50000 H8B 2 1.176014 0.130746 0.322524 11.00000 -1.50000 H8C 2 1.178611 0.114751 0.216802 11.00000 -1.50000 AFIX 0 C9 1 1.205894 0.347856 0.302999 11.00000 0.05315 0.13157 = 0.07477 0.04545 0.00784 -0.01344 AFIX 137 H9A 2 1.180523 0.425296 0.307671 11.00000 -1.50000 H9B 2 1.251989 0.325551 0.255659 11.00000 -1.50000 H9C 2 1.258555 0.351273 0.364394 11.00000 -1.50000 AFIX 0 C10 1 0.672865 0.317858 0.348905 11.00000 0.05637 0.04745 = 0.03427 0.01494 0.01562 0.00793 AFIX 13 H10A 2 0.650464 0.321306 0.283547 11.00000 -1.20000 AFIX 0 C11 1 0.633014 0.427052 0.412869 11.00000 0.07547 0.06410 = 0.06248 0.01317 0.02432 0.02132 AFIX 137 H11A 2 0.681983 0.498484 0.416303 11.00000 -1.50000 H11B 2 0.646526 0.422679 0.476350 11.00000 -1.50000 H11C 2 0.545228 0.429332 0.386571 11.00000 -1.50000 AFIX 0 C12 1 0.600923 0.207023 0.345342 11.00000 0.06395 0.05213 = 0.05731 0.01555 0.01717 -0.00315 AFIX 137 H12A 2 0.614766 0.139461 0.295625 11.00000 -1.50000 H12B 2 0.512684 0.214130 0.331744 11.00000 -1.50000 H12C 2 0.628576 0.195464 0.406341 11.00000 -1.50000 AFIX 0 C13 1 0.776349 0.137029 0.170888 11.00000 0.03754 0.03048 = 0.02986 0.01471 0.00720 0.00305 AFIX 43 H13A 2 0.787028 0.085711 0.206559 11.00000 -1.20000 AFIX 0 C14 1 0.709770 0.091609 0.071848 11.00000 0.03444 0.03029 = 0.02849 0.01330 0.00883 0.00023 C15 1 0.661603 -0.022719 0.010223 11.00000 0.04250 0.02586 = 0.03613 0.01319 0.00770 -0.00361 AFIX 43 H15A 2 0.662988 -0.092675 0.025585 11.00000 -1.20000 AFIX 0 C16 1 0.610495 -0.013980 -0.079294 11.00000 0.04594 0.02859 = 0.02860 0.00527 0.00636 -0.00336 AFIX 43 H16A 2 0.571232 -0.077176 -0.135999 11.00000 -1.20000 AFIX 0 C17 1 0.628532 0.105139 -0.068791 11.00000 0.03623 0.02689 = 0.02685 0.00852 0.00687 -0.00050 C18 1 0.585840 0.157513 -0.142549 11.00000 0.03983 0.02757 = 0.03001 0.00951 0.00822 -0.00018 AFIX 43 H18A 2 0.604771 0.239923 -0.128166 11.00000 -1.20000 AFIX 0 C19 1 0.486847 0.146331 -0.297211 11.00000 0.04797 0.02125 = 0.02456 0.00628 0.00533 -0.00026 C20 1 0.358661 0.149101 -0.332668 11.00000 0.04998 0.03202 = 0.03494 0.01170 0.01111 0.00457 C21 1 0.320854 0.199031 -0.403001 11.00000 0.05012 0.05597 = 0.04705 0.02766 0.00688 0.00886 AFIX 43 H21A 2 0.235701 0.202818 -0.426535 11.00000 -1.20000 AFIX 0 C22 1 0.406651 0.242853 -0.438413 11.00000 0.06269 0.05377 = 0.04501 0.02928 0.01058 0.01061 AFIX 43 H22A 2 0.380558 0.278564 -0.484825 11.00000 -1.20000 AFIX 0 C23 1 0.530734 0.234697 -0.406215 11.00000 0.05810 0.05352 = 0.03996 0.02411 0.01845 0.00539 AFIX 43 H23A 2 0.588082 0.262154 -0.433133 11.00000 -1.20000 AFIX 0 C24 1 0.574139 0.186837 -0.334707 11.00000 0.04793 0.03442 = 0.03388 0.01245 0.01196 0.00174 C25 1 0.265146 0.098844 -0.294322 11.00000 0.05367 0.03951 = 0.05487 0.02352 0.01604 0.00352 AFIX 13 H25A 2 0.304182 0.039021 -0.269168 11.00000 -1.20000 AFIX 0 C26 1 0.237788 0.191335 -0.211585 11.00000 0.10130 0.06898 = 0.09500 0.03483 0.06486 0.01328 AFIX 137 H26A 2 0.315570 0.231970 -0.164307 11.00000 -1.50000 H26B 2 0.187210 0.153057 -0.183173 11.00000 -1.50000 H26C 2 0.192968 0.248533 -0.234002 11.00000 -1.50000 AFIX 0 C27 1 0.144505 0.033120 -0.370929 11.00000 0.05720 0.11092 = 0.08190 0.04268 0.00726 -0.01902 AFIX 137 H27A 2 0.164667 -0.024370 -0.424044 11.00000 -1.50000 H27B 2 0.098504 0.089876 -0.393087 11.00000 -1.50000 H27C 2 0.093900 -0.007793 -0.344200 11.00000 -1.50000 AFIX 0 C28 1 0.712054 0.174176 -0.305902 11.00000 0.04786 0.08456 = 0.05687 0.04336 0.01852 0.00934 AFIX 13 H28A 2 0.724972 0.135099 -0.257153 11.00000 -1.20000 AFIX 0 C29 1 0.793868 0.292782 -0.263357 11.00000 0.06064 0.10877 = 0.10532 0.02747 0.01330 -0.02022 AFIX 137 H29A 2 0.880184 0.281246 -0.242725 11.00000 -1.50000 H29B 2 0.769156 0.342317 -0.209050 11.00000 -1.50000 H29C 2 0.785074 0.331339 -0.310833 11.00000 -1.50000 AFIX 0 C30 1 0.750173 0.095763 -0.391131 11.00000 0.09194 0.11115 = 0.10139 0.02823 0.03991 0.05811 AFIX 137 H30A 2 0.830428 0.071761 -0.369135 11.00000 -1.50000 H30B 2 0.756336 0.139867 -0.433305 11.00000 -1.50000 H30C 2 0.688062 0.025666 -0.425297 11.00000 -1.50000 AFIX 0 C31 1 0.511682 0.331834 0.093083 11.00000 0.04163 0.05136 = 0.07089 0.00766 0.01301 0.00119 AFIX 23 H31A 2 0.501190 0.247547 0.086628 11.00000 -1.20000 H31B 2 0.494834 0.338324 0.029435 11.00000 -1.20000 AFIX 0 C32 1 0.427967 0.398532 0.147618 11.00000 0.05726 0.09742 = 0.08383 0.03153 0.02263 0.03070 AFIX 23 H32A 2 0.345801 0.394915 0.104724 11.00000 -1.20000 H32B 2 0.417177 0.365524 0.196336 11.00000 -1.20000 AFIX 0 C33 1 0.492424 0.521647 0.191898 11.00000 0.08341 0.07872 = 0.10204 -0.01308 -0.02070 0.04622 AFIX 23 H33A 2 0.480903 0.557948 0.255516 11.00000 -1.20000 H33B 2 0.459650 0.569573 0.152763 11.00000 -1.20000 AFIX 0 C34 1 0.625995 0.514622 0.198393 11.00000 0.08646 0.03408 = 0.06776 0.00728 0.02071 0.01975 AFIX 23 H34A 2 0.656970 0.564761 0.166885 11.00000 -1.20000 H34B 2 0.675571 0.541354 0.265261 11.00000 -1.20000 AFIX 0 C35 1 1.032450 0.365095 0.054451 11.00000 0.05220 0.04845 = 0.06429 0.01973 0.02186 -0.00966 AFIX 23 H35A 2 0.995852 0.433212 0.042491 11.00000 -1.20000 H35B 2 1.101274 0.394326 0.113202 11.00000 -1.20000 AFIX 0 C36 1 1.076575 0.296550 -0.026325 11.00000 0.08887 0.07398 = 0.08359 0.00566 0.04628 -0.02427 AFIX 23 H36A 2 1.029819 0.306678 -0.085486 11.00000 -1.20000 H36B 2 1.165551 0.321924 -0.015270 11.00000 -1.20000 AFIX 0 C37 1 1.054601 0.172973 -0.031626 11.00000 0.12570 0.06305 = 0.16987 0.02565 0.11177 0.01001 AFIX 23 H37A 2 1.038149 0.118910 -0.097564 11.00000 -1.20000 H37B 2 1.127224 0.152737 0.007964 11.00000 -1.20000 AFIX 0 C38 1 0.946871 0.164394 0.003460 11.00000 0.07436 0.04089 = 0.08618 0.01126 0.04775 0.00332 AFIX 23 H38A 2 0.871236 0.132866 -0.049965 11.00000 -1.20000 H38B 2 0.956431 0.110929 0.040694 11.00000 -1.20000 HKLF 4 REM bas07 in P-1 REM R1 = 0.0591 for 4592 Fo > 4sig(Fo) and 0.0945 for all 6959 data REM 423 parameters refined using 0 restraints END WGHT 0.0763 0.5191 REM Highest difference peak 0.540, deepest hole -0.299, 1-sigma level 0.065 Q1 1 0.6985 0.3505 0.1195 11.00000 0.05 0.54 Q2 1 1.1338 0.2734 0.0255 11.00000 0.05 0.36 Q3 1 0.5816 0.3830 0.1301 11.00000 0.05 0.36 Q4 1 0.8896 0.3181 0.0936 11.00000 0.05 0.36 Q5 1 0.6797 0.3664 -0.0038 11.00000 0.05 0.35 Q6 1 0.8304 0.5043 0.2281 11.00000 0.05 0.34 Q7 1 0.6521 0.1654 -0.0258 11.00000 0.05 0.34 Q8 1 0.7365 0.0556 -0.3332 11.00000 0.05 0.33 Q9 1 0.7330 0.1427 0.0571 11.00000 0.05 0.33 Q10 1 0.9781 0.1755 -0.0723 11.00000 0.05 0.33