TITL 2008sjc0017 in P1 New: P-1 CELL 0.71073 9.9136 12.5634 12.8377 109.770 111.154 101.671 ZERR 2.00 0.0003 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H CL N O PT S UNIT 52 40 4 12 2 2 2 MERG 2 OMIT -3.00 55.00 OMIT 0 -3 1 OMIT -1 2 0 OMIT 0 1 1 OMIT 0 1 2 OMIT 1 1 0 OMIT 0 3 0 OMIT -3 2 1 FMAP 2 PLAN 30 SIZE 0.05 0.05 0.14 ACTA BOND $H L.S. 5 TEMP -153.00 WGHT 0.032000 2.837600 FVAR 0.50926 PT1 6 0.581824 0.361322 0.581731 11.00000 0.01517 0.01292 = 0.01614 0.00736 0.00793 0.00424 CL1 3 0.468864 0.322955 0.374927 11.00000 0.02161 0.01926 = 0.01795 0.00992 0.00867 0.00473 CL2 3 0.827502 0.423037 0.599776 11.00000 0.01738 0.02548 = 0.02414 0.01406 0.01172 0.00829 N1 4 0.674281 0.396288 0.763184 11.00000 0.01670 0.01312 = 0.01655 0.00660 0.00794 0.00411 N2 4 0.732622 0.359543 0.928040 11.00000 0.02489 0.02005 = 0.01961 0.01110 0.01138 0.00899 N3 4 0.316488 0.026484 0.551527 11.00000 0.02475 0.01537 = 0.02230 0.00642 0.01230 0.00643 N4 4 0.369081 0.312107 0.572801 11.00000 0.01744 0.01332 = 0.01353 0.00575 0.00686 0.00437 N5 4 0.250997 0.134960 0.778003 11.00000 0.02356 0.02704 = 0.03023 0.01818 0.01567 0.00902 N6 4 -0.001640 0.062917 0.640088 11.00000 0.02031 0.02045 = 0.02463 0.00979 0.01296 0.00470 C1 1 0.653372 0.312788 0.802991 11.00000 0.01816 0.01538 = 0.01986 0.01052 0.01043 0.00757 C2 1 0.771541 0.506283 0.869333 11.00000 0.01567 0.01869 = 0.01658 0.00587 0.00641 0.00552 C3 1 0.809284 0.482845 0.973706 11.00000 0.02072 0.01917 = 0.02026 0.00750 0.01029 0.00616 C4 1 0.905485 0.574201 1.095017 11.00000 0.02723 0.02672 = 0.01515 0.00640 0.00932 0.00824 AFIX 43 H4 2 0.930714 0.557638 1.165183 11.00000 -1.20000 AFIX 0 C5 1 0.962445 0.690126 1.108323 11.00000 0.02775 0.02322 = 0.02147 0.00229 0.01057 0.00463 AFIX 43 H5 2 1.029113 0.755095 1.189811 11.00000 -1.20000 AFIX 0 C6 1 0.924434 0.715069 1.004086 11.00000 0.02647 0.01755 = 0.02842 0.00735 0.01464 0.00502 AFIX 43 H6 2 0.964395 0.796522 1.017358 11.00000 -1.20000 AFIX 0 C7 1 0.830164 0.623390 0.882904 11.00000 0.02366 0.01794 = 0.02533 0.01095 0.01218 0.00521 AFIX 43 H7 2 0.806725 0.639652 0.812617 11.00000 -1.20000 AFIX 0 C8 1 0.557092 0.182714 0.721484 11.00000 0.02083 0.01702 = 0.01974 0.00874 0.01237 0.00535 C9 1 0.614221 0.095087 0.742769 11.00000 0.02546 0.02046 = 0.02886 0.01446 0.01446 0.00979 AFIX 43 H9 2 0.715150 0.118406 0.808368 11.00000 -1.20000 AFIX 0 C10 1 0.520046 -0.026837 0.665818 11.00000 0.03094 0.01801 = 0.04188 0.01596 0.01974 0.01263 AFIX 43 H10 2 0.554471 -0.088661 0.678953 11.00000 -1.20000 AFIX 0 C11 1 0.376635 -0.056591 0.570607 11.00000 0.03157 0.01071 = 0.03485 0.00841 0.01899 0.00645 AFIX 43 H11 2 0.316170 -0.140250 0.514946 11.00000 -1.20000 AFIX 0 C12 1 0.406273 0.144796 0.627295 11.00000 0.02039 0.01584 = 0.02145 0.00960 0.01472 0.00624 C13 1 0.320922 0.228626 0.609229 11.00000 0.01704 0.01400 = 0.01707 0.00505 0.00758 0.00301 C14 1 0.183924 0.212481 0.621222 11.00000 0.02054 0.01570 = 0.02000 0.00620 0.01005 0.00337 C15 1 0.091595 0.275772 0.585080 11.00000 0.01724 0.02516 = 0.02279 0.00769 0.01029 0.00591 AFIX 43 H15 2 -0.002964 0.264541 0.590397 11.00000 -1.20000 AFIX 0 C16 1 0.138500 0.355779 0.541010 11.00000 0.02071 0.02356 = 0.02677 0.01189 0.00969 0.01008 AFIX 43 H16 2 0.074406 0.397227 0.512660 11.00000 -1.20000 AFIX 0 C17 1 0.279212 0.374202 0.538976 11.00000 0.01958 0.01795 = 0.02288 0.01114 0.00859 0.00536 AFIX 43 H17 2 0.313849 0.432114 0.513093 11.00000 -1.20000 AFIX 0 C18 1 0.146844 0.135806 0.680237 11.00000 0.02089 0.01661 = 0.02596 0.00779 0.01603 0.00655 C19 1 0.165465 0.056155 0.805322 11.00000 0.02768 0.02132 = 0.02927 0.01308 0.01574 0.00657 C20 1 0.215207 0.021474 0.901420 11.00000 0.03151 0.04237 = 0.04136 0.02757 0.01642 0.01166 AFIX 43 H20 2 0.322078 0.051555 0.960154 11.00000 -1.20000 AFIX 0 C21 1 0.102715 -0.058242 0.907470 11.00000 0.04030 0.04653 = 0.04453 0.03301 0.02212 0.01517 AFIX 43 H21 2 0.133253 -0.083752 0.971242 11.00000 -1.20000 AFIX 0 C22 1 -0.054308 -0.101910 0.822124 11.00000 0.03939 0.02814 = 0.04089 0.01923 0.02423 0.00843 AFIX 43 H22 2 -0.128271 -0.155494 0.830105 11.00000 -1.20000 AFIX 0 C23 1 -0.105450 -0.069693 0.726556 11.00000 0.02689 0.02355 = 0.03104 0.01068 0.01621 0.00673 AFIX 43 H23 2 -0.212403 -0.100825 0.667645 11.00000 -1.20000 AFIX 0 C24 1 0.007811 0.011019 0.720625 11.00000 0.02850 0.01747 = 0.02699 0.00845 0.01794 0.00755 S1 7 0.625950 0.231693 0.124516 11.00000 0.04203 0.04702 = 0.03109 0.02239 0.01142 0.00100 O1 5 0.691347 0.217391 0.034833 11.00000 0.08444 0.04119 = 0.03693 0.02693 0.03466 0.02853 C25 1 0.550029 0.350586 0.125670 11.00000 0.05223 0.08161 = 0.05186 0.03766 0.03212 0.02941 AFIX 137 H25A 2 0.467954 0.325836 0.041597 11.00000 -1.50000 H25B 2 0.633967 0.425438 0.151449 11.00000 -1.50000 H25C 2 0.506868 0.365158 0.184593 11.00000 -1.50000 AFIX 0 C26 1 0.788688 0.306990 0.275533 11.00000 0.03883 0.07904 = 0.03183 0.01541 0.01055 0.01003 AFIX 137 H26A 2 0.843946 0.252207 0.287433 11.00000 -1.50000 H26B 2 0.753164 0.330433 0.338956 11.00000 -1.50000 H26C 2 0.858947 0.379968 0.283720 11.00000 -1.50000 AFIX 0 H6N 2 -0.083257 0.044394 0.573779 11.00000 0.03822 H2N 2 0.728149 0.316493 0.971798 11.00000 0.05041 HKLF 4 REM 2008sjc0017 in P1 New: P-1 REM R1 = 0.0255 for 5718 Fo > 4sig(Fo) and 0.0272 for all 5957 data REM 344 parameters refined using 0 restraints END WGHT 0.0258 3.1537 REM Highest difference peak 1.340, deepest hole -1.753, 1-sigma level 0.137 Q1 1 0.2301 -0.0100 0.5711 11.00000 0.05 1.34 Q2 1 0.7444 0.0800 0.7435 11.00000 0.05 1.22 Q3 1 0.4920 0.4256 0.5629 11.00000 0.05 0.89 Q4 1 0.5944 0.4641 0.5633 11.00000 0.05 0.65 Q5 1 0.4976 0.3411 0.5316 11.00000 0.05 0.64 Q6 1 0.6557 0.2869 0.5944 11.00000 0.05 0.63 Q7 1 0.7106 0.4646 0.6427 11.00000 0.05 0.57 Q8 1 0.5633 0.2548 0.6041 11.00000 0.05 0.57 Q9 1 0.4851 0.3996 0.6221 11.00000 0.05 0.57 Q10 1 0.7619 0.3954 0.6328 11.00000 0.05 0.55 Q11 1 0.6969 0.3233 0.5686 11.00000 0.05 0.55