TITL 00SRC426 in P-1 CELL 0.71073 10.3490 12.0808 15.0992 91.005 103.075 90.718 ZERR 4.00 0.0021 0.0024 0.0030 0.030 0.030 0.030 LATT 1 SFAC C H O S UNIT 76 64 12 12 FMAP 2 PLAN 20 BOND L.S. 4 OMIT -3 55 OMIT -2 4 2 OMIT -1 -1 2 OMIT -3 -2 5 OMIT 5 0 1 OMIT 3 5 1 OMIT -1 3 0 ACTA SIZE 0.2 0.1 0.1 TEMP -123 WGHT 0.046000 0.501500 EXTI 0.003167 FVAR 0.38487 C1 1 0.830899 0.357607 0.401308 11.00000 0.05030 0.02514 = 0.02568 -0.00240 0.01203 0.00014 C2 1 0.880625 0.538894 0.329022 11.00000 0.03440 0.02497 = 0.03082 0.00025 0.01172 0.00172 C3 1 0.998560 0.498023 0.365634 11.00000 0.03656 0.02468 = 0.02873 0.00182 0.01483 0.00602 C4 1 0.894816 0.645853 0.282167 11.00000 0.02629 0.02878 = 0.03539 0.00388 0.00866 0.00111 AFIX 13 H4 2 0.852325 0.637010 0.215972 11.00000 -1.20000 AFIX 0 C5 1 1.108621 0.571143 0.346000 11.00000 0.02869 0.02698 = 0.03537 0.00241 0.01070 0.00464 AFIX 13 H5 2 1.165049 0.602367 0.403921 11.00000 -1.20000 AFIX 0 C6 1 0.839119 0.745871 0.320304 11.00000 0.02739 0.02433 = 0.02869 0.00613 0.00559 0.00315 C7 1 0.918141 0.831168 0.366014 11.00000 0.02502 0.03389 = 0.03937 0.00222 0.00121 0.00093 AFIX 43 H7 2 1.011906 0.825987 0.376764 11.00000 -1.20000 AFIX 0 C8 1 0.862794 0.924285 0.396479 11.00000 0.04242 0.03151 = 0.04008 -0.00513 -0.00031 -0.00005 AFIX 43 H8 2 0.918310 0.982768 0.427235 11.00000 -1.20000 AFIX 0 C9 1 0.727239 0.931566 0.381967 11.00000 0.04445 0.03158 = 0.03420 0.00062 0.00937 0.01010 AFIX 43 H9 2 0.689283 0.995647 0.402366 11.00000 -1.20000 AFIX 0 C10 1 0.645306 0.846255 0.337823 11.00000 0.02620 0.03333 = 0.04019 0.01094 0.01052 0.00771 AFIX 43 H10 2 0.551714 0.850681 0.329220 11.00000 -1.20000 AFIX 0 C11 1 0.701746 0.754716 0.306527 11.00000 0.02585 0.02403 = 0.03072 0.00665 0.00365 -0.00045 C12 1 0.491356 0.663614 0.251023 11.00000 0.02775 0.04210 = 0.07213 0.01792 -0.00380 -0.00721 AFIX 137 H12A 2 0.470460 0.667325 0.311141 11.00000 -1.50000 H12B 2 0.454346 0.594804 0.219460 11.00000 -1.50000 H12C 2 0.452775 0.727080 0.215484 11.00000 -1.50000 AFIX 0 C13 1 1.192788 0.511067 0.291962 11.00000 0.02600 0.02386 = 0.03278 -0.00380 0.00890 -0.00141 C14 1 1.177148 0.522146 0.199705 11.00000 0.02850 0.03143 = 0.03377 0.00111 0.00747 -0.00759 AFIX 43 H14 2 1.116128 0.574234 0.168499 11.00000 -1.20000 AFIX 0 C15 1 1.249265 0.458300 0.151751 11.00000 0.04789 0.04374 = 0.03499 -0.00942 0.02232 -0.01620 AFIX 43 H15 2 1.236944 0.465797 0.087871 11.00000 -1.20000 AFIX 0 C16 1 1.338630 0.384137 0.197010 11.00000 0.05290 0.03380 = 0.06255 -0.00708 0.03947 -0.00244 AFIX 43 H16 2 1.386888 0.339522 0.163769 11.00000 -1.20000 AFIX 0 C17 1 1.359666 0.373192 0.289925 11.00000 0.04061 0.03099 = 0.06514 0.00546 0.02670 0.01018 AFIX 43 H17 2 1.423491 0.322970 0.320812 11.00000 -1.20000 AFIX 0 C18 1 1.286536 0.436357 0.337478 11.00000 0.03735 0.03229 = 0.03686 0.00242 0.01404 0.00681 C19 1 1.383125 0.351967 0.478418 11.00000 0.10429 0.10156 = 0.05865 0.03866 0.02246 0.06422 AFIX 137 H19A 2 1.356443 0.277379 0.453973 11.00000 -1.50000 H19B 2 1.380120 0.355965 0.542801 11.00000 -1.50000 H19C 2 1.473610 0.368437 0.472272 11.00000 -1.50000 AFIX 0 C20 1 0.699691 0.849405 0.080894 11.00000 0.04033 0.02895 = 0.02462 0.00327 0.00868 0.00425 C21 1 0.546529 0.993252 0.128571 11.00000 0.03088 0.02398 = 0.02443 0.00352 0.00849 -0.00004 C22 1 0.667826 1.037452 0.153386 11.00000 0.03211 0.02387 = 0.02423 0.00291 0.00845 0.00190 C23 1 0.446599 1.069325 0.156104 11.00000 0.02738 0.02537 = 0.03083 0.00284 0.00868 -0.00033 AFIX 13 H23 2 0.375628 1.087131 0.101585 11.00000 -1.20000 AFIX 0 C24 1 0.664516 1.149240 0.198449 11.00000 0.03123 0.02398 = 0.02997 -0.00062 0.00967 0.00123 AFIX 13 H24 2 0.707669 1.144650 0.264567 11.00000 -1.20000 AFIX 0 C25 1 0.384915 1.022176 0.229153 11.00000 0.02511 0.02414 = 0.03000 0.00655 0.00884 0.00668 C26 1 0.417317 1.061326 0.317998 11.00000 0.02711 0.03137 = 0.03410 0.00371 0.00995 0.00699 AFIX 43 H26 2 0.477981 1.121934 0.334086 11.00000 -1.20000 AFIX 0 C27 1 0.362642 1.013476 0.383755 11.00000 0.03599 0.05328 = 0.03152 0.00837 0.01202 0.00829 AFIX 43 H27 2 0.385110 1.041111 0.444688 11.00000 -1.20000 AFIX 0 C28 1 0.275019 0.925097 0.360117 11.00000 0.03791 0.06095 = 0.04552 0.02567 0.02095 0.00889 AFIX 43 H28 2 0.239079 0.891041 0.405668 11.00000 -1.20000 AFIX 0 C29 1 0.238452 0.885077 0.271249 11.00000 0.02959 0.03580 = 0.05374 0.01365 0.01353 -0.00181 AFIX 43 H29 2 0.176818 0.825097 0.255377 11.00000 -1.20000 AFIX 0 C30 1 0.293726 0.934436 0.206101 11.00000 0.02708 0.02831 = 0.03637 0.00623 0.00962 0.00285 C31 1 0.171408 0.817318 0.084813 11.00000 0.04949 0.06067 = 0.06491 -0.01330 0.00398 -0.02487 AFIX 137 H31A 2 0.200184 0.749770 0.118131 11.00000 -1.50000 H31B 2 0.163190 0.803395 0.019621 11.00000 -1.50000 H31C 2 0.085307 0.839292 0.095539 11.00000 -1.50000 AFIX 0 C32 1 0.726606 1.243139 0.157924 11.00000 0.02958 0.02440 = 0.03012 -0.00410 0.00829 -0.00243 C33 1 0.652546 1.324707 0.107147 11.00000 0.03089 0.03133 = 0.03410 0.00092 0.00985 -0.00306 AFIX 43 H33 2 0.558397 1.320478 0.094308 11.00000 -1.20000 AFIX 0 C34 1 0.715641 1.412635 0.074979 11.00000 0.04554 0.03281 = 0.04587 0.00929 0.01014 -0.00588 AFIX 43 H34 2 0.664920 1.469107 0.041090 11.00000 -1.20000 AFIX 0 C35 1 0.851625 1.417261 0.092523 11.00000 0.04374 0.03630 = 0.05938 0.00379 0.01466 -0.01722 AFIX 43 H35 2 0.894454 1.477931 0.071164 11.00000 -1.20000 AFIX 0 C36 1 0.927461 1.335418 0.140638 11.00000 0.03160 0.03718 = 0.05935 -0.00832 0.00926 -0.01160 AFIX 43 H36 2 1.021463 1.338287 0.150831 11.00000 -1.20000 AFIX 0 C37 1 0.863899 1.248926 0.173825 11.00000 0.03095 0.02571 = 0.04244 -0.00877 0.00437 -0.00398 C38 1 1.069356 1.160412 0.237346 11.00000 0.03100 0.05803 = 0.09462 -0.01054 -0.00387 0.00987 AFIX 137 H38A 2 1.093825 1.153935 0.178471 11.00000 -1.50000 H38B 2 1.102498 1.096491 0.274295 11.00000 -1.50000 H38C 2 1.108550 1.228576 0.268930 11.00000 -1.50000 AFIX 0 O1 3 1.036377 0.657402 0.293378 11.00000 0.02891 0.02939 = 0.06136 0.01345 0.02014 0.00779 O2 3 0.631805 0.665993 0.261189 11.00000 0.02619 0.02620 = 0.05983 0.00290 -0.00014 -0.00230 O3 3 1.294163 0.431155 0.428974 11.00000 0.05340 0.05520 = 0.03851 0.01383 0.01173 0.02449 O4 3 0.524865 1.166572 0.188258 11.00000 0.03364 0.02164 = 0.05034 0.00143 0.02060 -0.00025 O5 3 0.266846 0.903952 0.115604 11.00000 0.03752 0.04243 = 0.04160 -0.00525 0.00884 -0.01052 O6 3 0.928230 1.163671 0.223265 11.00000 0.02886 0.03616 = 0.06337 -0.00221 -0.00295 0.00405 S1 4 0.755452 0.252112 0.437911 11.00000 0.06342 0.03099 = 0.03777 0.00330 0.01344 -0.00963 S2 4 0.742771 0.464042 0.340871 11.00000 0.03504 0.02567 = 0.03782 0.00173 0.01054 -0.00225 S3 4 1.001826 0.374151 0.420939 11.00000 0.04588 0.02713 = 0.03128 0.00518 0.01353 0.00781 S4 4 0.761094 0.740535 0.038536 11.00000 0.06090 0.03381 = 0.04217 -0.00648 0.01289 0.01254 S5 4 0.797271 0.960959 0.132195 11.00000 0.03144 0.02756 = 0.03688 -0.00036 0.00927 0.00510 S6 4 0.531741 0.863982 0.076891 11.00000 0.03941 0.02644 = 0.02666 -0.00144 0.00775 -0.00292 HKLF 4 REM 00SRC426 in P-1 REM R1 = 0.0412 for 6108 Fo > 4sig(Fo) and 0.0651 for all 8248 data REM 456 parameters refined using 0 restraints END WGHT 0.0460 0.4967 REM Highest difference peak 0.324, deepest hole -0.350, 1-sigma level 0.054 Q1 1 0.5619 1.4047 0.0141 11.00000 0.05 0.32 Q2 1 0.9520 0.3382 0.3692 11.00000 0.05 0.26 Q3 1 1.0966 1.1628 0.1288 11.00000 0.05 0.25 Q4 1 0.6923 1.2534 0.1278 11.00000 0.05 0.24 Q5 1 0.4890 1.0217 0.1270 11.00000 0.05 0.24 Q6 1 0.8705 0.8892 0.4752 11.00000 0.05 0.24 Q7 1 0.6723 1.0955 0.1718 11.00000 0.05 0.24 Q8 1 0.9382 0.5312 0.3621 11.00000 0.05 0.24 Q9 1 0.3098 0.9421 0.0994 11.00000 0.05 0.23 Q10 1 0.6901 0.8786 0.3879 11.00000 0.05 0.22 Q11 1 0.8681 0.9539 0.4039 11.00000 0.05 0.22 Q12 1 1.2797 0.2658 0.4266 11.00000 0.05 0.22 Q13 1 0.3592 0.9603 0.2240 11.00000 0.05 0.21 Q14 1 0.6189 0.9772 0.3795 11.00000 0.05 0.21 Q15 1 0.9375 0.4930 0.3194 11.00000 0.05 0.21 Q16 1 0.6926 1.2008 0.1690 11.00000 0.05 0.21 Q17 1 0.8596 0.7044 0.2887 11.00000 0.05 0.21 Q18 1 0.7956 1.4316 0.1065 11.00000 0.05 0.20 Q19 1 0.9384 1.1397 0.1679 11.00000 0.05 0.20 Q20 1 0.6802 0.5608 0.2093 11.00000 0.05 0.20