TITL 2007src0607 in P2(1)2(1)2(1) CELL 0.71073 11.7560 15.6189 18.4464 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0003 0.0006 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O F P UNIT 104 152 16 8 48 8 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 OMIT 0 2 3 OMIT -1 3 1 OMIT 0 0 4 OMIT 1 2 1 OMIT 0 2 2 FMAP 2 PLAN 20 SIZE 0.02 0.14 0.20 ACTA BOND L.S. 4 TEMP 20.00 WGHT 0.078900 0.116200 FVAR 0.50952 C16 1 0.164767 0.709708 -0.386494 11.00000 0.08423 0.08031 = 0.10439 0.02074 0.05230 -0.00326 AFIX 137 H16A 2 0.136511 0.766572 -0.394616 11.00000 -1.50000 H16B 2 0.163021 0.678175 -0.431152 11.00000 -1.50000 H16C 2 0.241573 0.712670 -0.368997 11.00000 -1.50000 AFIX 0 C19 1 -0.085547 0.749054 -0.321673 11.00000 0.05450 0.06135 = 0.08146 0.00836 -0.00573 0.00894 AFIX 137 H19A 2 -0.062584 0.767026 -0.274105 11.00000 -1.50000 H19B 2 -0.166806 0.743222 -0.323140 11.00000 -1.50000 H19C 2 -0.061948 0.790975 -0.356634 11.00000 -1.50000 AFIX 0 H1N 2 0.383382 0.660620 -0.242984 11.00000 0.04883 H2N 2 0.465870 0.724102 -0.273729 11.00000 0.07115 H3N 2 -0.053261 0.540692 -0.299752 11.00000 0.06350 H4N 2 -0.130304 0.605142 -0.259147 11.00000 0.06872 MOLE 1 C1 1 0.539669 0.607224 -0.253822 11.00000 0.04446 0.05023 = 0.05919 0.00330 0.00220 0.00593 AFIX 13 H1 2 0.514654 0.553457 -0.231558 11.00000 -1.20000 AFIX 0 C2 1 0.638328 0.643499 -0.210446 11.00000 0.04156 0.06182 = 0.06651 0.01373 0.00168 0.00373 C3 1 0.670587 0.737831 -0.105955 11.00000 0.07387 0.10566 = 0.07958 -0.00593 -0.01919 -0.00934 AFIX 137 H3A 2 0.749014 0.725554 -0.116065 11.00000 -1.50000 H3B 2 0.651274 0.716323 -0.058783 11.00000 -1.50000 H3C 2 0.658642 0.798616 -0.107211 11.00000 -1.50000 AFIX 0 C4 1 0.474856 0.707207 -0.163265 11.00000 0.04098 0.07485 = 0.05277 -0.00121 0.00333 -0.00107 C5 1 0.437431 0.799537 -0.157073 11.00000 0.07298 0.07786 = 0.08419 -0.00618 0.01179 0.01815 AFIX 137 H5A 2 0.450831 0.819563 -0.108617 11.00000 -1.50000 H5B 2 0.357790 0.803754 -0.168008 11.00000 -1.50000 H5C 2 0.479909 0.833916 -0.190662 11.00000 -1.50000 AFIX 0 C6 1 0.416489 0.649751 -0.107718 11.00000 0.06239 0.10181 = 0.05983 0.00975 0.01213 -0.01149 AFIX 137 H6A 2 0.436100 0.591105 -0.117017 11.00000 -1.50000 H6B 2 0.335545 0.656681 -0.111302 11.00000 -1.50000 H6C 2 0.441083 0.665300 -0.059870 11.00000 -1.50000 AFIX 0 C7 1 0.564277 0.591893 -0.333557 11.00000 0.06304 0.06296 = 0.07015 -0.00462 0.00999 0.00591 AFIX 23 H7A 2 0.622240 0.547951 -0.337583 11.00000 -1.20000 H7B 2 0.595078 0.644075 -0.354238 11.00000 -1.20000 AFIX 0 C8 1 0.461542 0.564730 -0.377900 11.00000 0.07024 0.06148 = 0.06956 -0.00962 0.00315 0.01597 C9 1 0.448052 0.596612 -0.447183 11.00000 0.08990 0.09310 = 0.06562 -0.00706 0.00400 0.01144 AFIX 43 H9 2 0.501477 0.634976 -0.465276 11.00000 -1.20000 AFIX 0 C10 1 0.357851 0.573162 -0.490045 11.00000 0.10488 0.14552 = 0.07562 -0.00782 -0.00578 0.02665 AFIX 43 H10 2 0.350044 0.595538 -0.536500 11.00000 -1.20000 AFIX 0 C11 1 0.280800 0.517308 -0.463919 11.00000 0.10519 0.10136 = 0.10063 -0.03103 -0.04100 0.02468 AFIX 43 H11 2 0.220421 0.500576 -0.493251 11.00000 -1.20000 AFIX 0 C12 1 0.289121 0.484374 -0.394957 11.00000 0.08189 0.07009 = 0.14507 -0.01701 -0.01572 0.00202 AFIX 43 H12 2 0.234009 0.447047 -0.377371 11.00000 -1.20000 AFIX 0 C13 1 0.381961 0.507927 -0.351561 11.00000 0.08520 0.06112 = 0.09856 -0.00422 -0.01789 0.00346 AFIX 43 H13 2 0.389771 0.485295 -0.305195 11.00000 -1.20000 AFIX 0 C14 1 0.033062 0.611488 -0.221985 11.00000 0.03196 0.06374 = 0.04771 -0.00374 0.00105 0.00194 AFIX 13 H14 2 0.009858 0.658779 -0.190355 11.00000 -1.20000 AFIX 0 C15 1 0.131583 0.641384 -0.268048 11.00000 0.03781 0.05710 = 0.07348 -0.00604 0.01154 0.00116 C17 1 -0.030861 0.663851 -0.339227 11.00000 0.04923 0.05576 = 0.05234 0.00213 0.00426 0.00093 C18 1 -0.068945 0.627778 -0.411347 11.00000 0.10729 0.07926 = 0.05685 0.00064 -0.01393 -0.00596 AFIX 137 H18A 2 -0.053534 0.668582 -0.449007 11.00000 -1.50000 H18B 2 -0.149094 0.616166 -0.409715 11.00000 -1.50000 H18C 2 -0.028379 0.575691 -0.421092 11.00000 -1.50000 AFIX 0 C20 1 0.052026 0.532688 -0.175434 11.00000 0.04684 0.07357 = 0.06161 0.00510 0.00426 0.01007 AFIX 23 H20A 2 0.066562 0.483705 -0.206405 11.00000 -1.20000 H20B 2 0.118325 0.541356 -0.145004 11.00000 -1.20000 AFIX 0 C21 1 -0.049565 0.514782 -0.128594 11.00000 0.05719 0.06026 = 0.05132 0.01106 0.00558 0.01085 C22 1 -0.129996 0.455018 -0.148346 11.00000 0.07288 0.06119 = 0.08563 0.00164 0.01680 0.00158 AFIX 43 H22 2 -0.118413 0.420868 -0.188981 11.00000 -1.20000 AFIX 0 C23 1 -0.230013 0.445751 -0.106758 11.00000 0.07714 0.07643 = 0.13690 0.01830 0.02981 -0.01016 AFIX 43 H23 2 -0.284530 0.405666 -0.120276 11.00000 -1.20000 AFIX 0 C24 1 -0.247072 0.495114 -0.047043 11.00000 0.09327 0.09998 = 0.10503 0.03207 0.04656 0.01521 AFIX 43 H24 2 -0.313730 0.489354 -0.020335 11.00000 -1.20000 AFIX 0 C25 1 -0.165820 0.553686 -0.025976 11.00000 0.11534 0.11399 = 0.06615 0.00899 0.03273 0.01747 AFIX 43 H25 2 -0.176151 0.586164 0.015764 11.00000 -1.20000 AFIX 0 C26 1 -0.069636 0.563592 -0.067156 11.00000 0.07940 0.09587 = 0.05745 0.00287 0.00431 0.01078 AFIX 43 H26 2 -0.016152 0.604360 -0.053431 11.00000 -1.20000 AFIX 0 N1 3 0.453051 0.674883 -0.239489 11.00000 0.02936 0.06312 = 0.05858 0.00514 0.00565 0.00003 N2 3 0.598608 0.696630 -0.160598 11.00000 0.03906 0.06922 = 0.05783 0.00332 -0.00436 -0.00149 N3 3 -0.056720 0.599707 -0.279349 11.00000 0.03756 0.05291 = 0.05353 -0.00167 -0.00056 -0.00111 N4 3 0.093147 0.666414 -0.332506 11.00000 0.04788 0.05646 = 0.06250 0.00142 0.01762 -0.00229 O1 4 0.739229 0.624498 -0.219829 11.00000 0.03804 0.11773 = 0.09299 0.02254 0.00610 0.02190 O2 4 0.229865 0.642132 -0.245198 11.00000 0.03017 0.09851 = 0.11472 -0.00931 0.00102 -0.00558 F1 5 0.470303 0.705640 0.118488 11.00000 0.11781 0.08973 = 0.16962 -0.00280 -0.03586 0.04306 F2 5 0.492498 0.576309 0.170930 11.00000 0.10626 0.09774 = 0.11680 0.02877 0.01714 -0.02194 F3 5 0.610944 0.683888 0.198588 11.00000 0.12492 0.08633 = 0.08114 -0.02375 -0.01078 0.00718 F4 5 0.669968 0.571732 0.135472 11.00000 0.10017 0.11085 = 0.11503 -0.02444 -0.00992 0.03795 F5 5 0.653608 0.699617 0.082535 11.00000 0.15706 0.15255 = 0.11622 0.03432 0.02698 -0.05627 F6 5 0.532788 0.594144 0.053775 11.00000 0.17049 0.10507 = 0.07306 -0.01654 -0.03375 0.00497 F7 5 -0.472202 0.298745 -0.133286 11.00000 0.07776 0.07596 = 0.12859 0.00045 -0.00468 0.01253 F8 5 -0.532820 0.412956 -0.069504 11.00000 0.15093 0.10982 = 0.07653 -0.02980 -0.03221 -0.00051 F9 5 -0.647052 0.298677 -0.082416 11.00000 0.12749 0.11170 = 0.08955 0.01523 0.03695 -0.01736 F10 5 -0.688374 0.420260 -0.140566 11.00000 0.11362 0.11851 = 0.11617 -0.02060 -0.01108 0.05035 F11 5 -0.625194 0.305414 -0.201908 11.00000 0.08885 0.10080 = 0.08014 -0.03547 0.00250 -0.01339 F12 5 -0.513435 0.420545 -0.189202 11.00000 0.13607 0.07772 = 0.09051 0.01462 0.00917 -0.02208 P1 6 0.570131 0.640091 0.125372 11.00000 0.07819 0.05609 = 0.05735 0.00273 0.00580 -0.00076 P2 6 -0.580889 0.360443 -0.134905 11.00000 0.07563 0.05657 = 0.05627 -0.00435 0.00094 0.00183 HKLF 4 REM 2007src0607 in P2(1)2(1)2(1) REM R1 = 0.0549 for 4178 Fo > 4sig(Fo) and 0.1229 for all 7443 data REM 437 parameters refined using 0 restraints END WGHT 0.0769 0.1688 REM Highest difference peak 0.242, deepest hole -0.307, 1-sigma level 0.045 Q1 1 0.4519 0.6395 0.1807 11.00000 0.05 0.24 Q2 1 0.6041 0.5648 0.1690 11.00000 0.05 0.17 Q3 1 0.0543 0.7035 -0.4628 11.00000 0.05 0.16 Q4 1 -0.5479 0.2996 -0.0345 11.00000 0.05 0.16 Q5 1 0.4207 0.9228 -0.1328 11.00000 0.05 0.15 Q6 1 0.4739 0.6770 -0.0524 11.00000 0.05 0.15 Q7 1 0.4590 0.8576 -0.1229 11.00000 0.05 0.15 Q8 1 0.4563 0.6999 -0.1458 11.00000 0.05 0.14 Q9 1 -0.0803 0.7041 -0.4236 11.00000 0.05 0.14 Q10 1 0.6867 0.6333 0.0997 11.00000 0.05 0.14 Q11 1 0.0937 0.7744 -0.3194 11.00000 0.05 0.14 Q12 1 0.7361 0.7829 -0.1613 11.00000 0.05 0.14 Q13 1 0.5740 0.6979 0.0487 11.00000 0.05 0.13 Q14 1 -0.0487 0.5646 -0.2949 11.00000 0.05 0.13 Q15 1 -0.0201 0.8336 -0.4233 11.00000 0.05 0.13 Q16 1 0.4450 0.6943 -0.0641 11.00000 0.05 0.13 Q17 1 0.0550 0.4362 -0.1540 11.00000 0.05 0.13 Q18 1 -0.0868 0.6770 -0.4443 11.00000 0.05 0.12 Q19 1 0.5471 0.5799 -0.0801 11.00000 0.05 0.12 Q20 1 -0.0424 0.5535 -0.4787 11.00000 0.05 0.12