TITL 2008src0842 in P-1 CELL 0.71073 9.5497 10.3189 11.1034 104.436 107.828 104.170 ZERR 2.00 0.0004 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 42 38 2 10 2 MERG 2 OMIT -3.00 55.00 OMIT -2 0 2 OMIT -1 1 3 SHEL 7 0.77 SADI C5 C18 C5 C118 delu 0.01 c18 > s2 simu 0.01 c18 > s2 isor 0.01 c18 c118 EADP C18 C118 EADP C19 C120 FMAP 2 PLAN 5 SIZE 0.12 0.22 0.28 ACTA BOND $H L.S. 15 TEMP -153.00 WGHT 0.052700 0.325300 FVAR 1.04678 0.49441 C1 1 0.148425 0.686488 0.488212 11.00000 0.01847 0.01797 = 0.01769 0.00726 0.00911 0.00797 C2 1 0.063597 0.845105 0.394159 11.00000 0.01747 0.01839 = 0.01708 0.00649 0.00863 0.00877 C3 1 -0.065733 0.700948 0.313227 11.00000 0.01613 0.01672 = 0.01950 0.00719 0.00705 0.00723 AFIX 13 H3 2 -0.168863 0.701327 0.317159 11.00000 -1.20000 AFIX 0 C4 1 -0.007278 0.595734 0.372926 11.00000 0.01634 0.01541 = 0.01845 0.00659 0.00600 0.00558 AFIX 13 H4 2 -0.083322 0.542614 0.404020 11.00000 -1.20000 AFIX 0 C5 1 0.006967 0.494894 0.249715 11.00000 0.01916 0.01662 = 0.01944 0.00809 0.00665 0.00724 C6 1 -0.161283 0.397656 0.148666 11.00000 0.02034 0.01846 = 0.02117 0.00512 0.00428 0.00619 AFIX 23 H6A 2 -0.225766 0.359379 0.195224 11.00000 -1.20000 H6B 2 -0.160340 0.317400 0.078425 11.00000 -1.20000 AFIX 0 C7 1 -0.221046 0.503298 0.087966 11.00000 0.02107 0.02061 = 0.01994 0.00427 0.00359 0.00756 AFIX 23 H7A 2 -0.247048 0.472957 -0.010504 11.00000 -1.20000 H7B 2 -0.314108 0.513698 0.105361 11.00000 -1.20000 AFIX 0 C8 1 -0.077739 0.642163 0.165676 11.00000 0.01541 0.02044 = 0.01883 0.00748 0.00551 0.00956 C9 1 -0.065509 0.751024 0.096322 11.00000 0.02015 0.01976 = 0.01417 0.00451 0.00384 0.00850 C10 1 -0.196077 0.896185 0.010504 11.00000 0.03848 0.03589 = 0.02991 0.02322 0.01492 0.02288 AFIX 23 H10A 2 -0.179769 0.868066 -0.074757 11.00000 -1.20000 H10B 2 -0.110566 0.986694 0.073625 11.00000 -1.20000 AFIX 0 C11 1 -0.351753 0.915169 -0.016400 11.00000 0.06757 0.10598 = 0.07997 0.07705 0.04970 0.06972 AFIX 137 H11A 2 -0.435511 0.824736 -0.078143 11.00000 -1.50000 H11B 2 -0.355888 0.988621 -0.057502 11.00000 -1.50000 H11C 2 -0.365850 0.944588 0.068819 11.00000 -1.50000 AFIX 0 C12 1 0.323137 0.942546 0.588395 11.00000 0.01619 0.01552 = 0.01653 0.00618 0.00474 0.00424 C13 1 0.467469 0.926828 0.607576 11.00000 0.01941 0.01834 = 0.02037 0.00602 0.00711 0.00812 AFIX 43 H13 2 0.473738 0.840026 0.558922 11.00000 -1.20000 AFIX 0 C14 1 0.602430 1.039349 0.698616 11.00000 0.01633 0.02341 = 0.02205 0.00845 0.00609 0.00776 AFIX 43 H14 2 0.701829 1.028874 0.713791 11.00000 -1.20000 AFIX 0 C15 1 0.594031 1.167245 0.767918 11.00000 0.01951 0.01948 = 0.02019 0.00627 0.00439 0.00397 AFIX 43 H15 2 0.687333 1.245021 0.828114 11.00000 -1.20000 AFIX 0 C16 1 0.449021 1.180907 0.748886 11.00000 0.02595 0.01960 = 0.02940 0.00281 0.00793 0.01058 AFIX 43 H16 2 0.442952 1.268104 0.796905 11.00000 -1.20000 AFIX 0 C17 1 0.312071 1.067905 0.659961 11.00000 0.01834 0.02017 = 0.02901 0.00570 0.00743 0.00911 AFIX 43 H17 2 0.212398 1.076485 0.648424 11.00000 -1.20000 AFIX 0 N1 3 0.182328 0.827840 0.492344 11.00000 0.01563 0.01478 = 0.01853 0.00629 0.00516 0.00622 O1 4 0.232493 0.648173 0.567188 11.00000 0.02206 0.01996 = 0.02129 0.00985 0.00455 0.00728 O2 4 0.065339 0.956729 0.376800 11.00000 0.02103 0.01801 = 0.02444 0.00938 0.00750 0.00940 O3 4 0.053187 0.592875 0.183747 11.00000 0.01865 0.01926 = 0.02037 0.01020 0.00786 0.01041 O4 4 0.044152 0.800593 0.070029 11.00000 0.02393 0.02744 = 0.02638 0.01319 0.01127 0.01075 O5 4 -0.195718 0.784361 0.069940 11.00000 0.02359 0.03044 = 0.02646 0.01727 0.01111 0.01608 PART 1 S1 5 0.311633 0.492312 0.298060 21.00000 0.02396 0.02321 = 0.03087 0.01464 0.00957 0.01356 C18 1 0.122003 0.421254 0.282666 21.00000 0.02033 0.01675 = 0.01956 0.00629 0.00665 0.00805 C19 1 0.355925 0.378150 0.346008 21.00000 0.02568 0.01565 = 0.03111 0.01326 0.00864 0.01382 AFIX 43 H19 2 0.462615 0.385395 0.369154 21.00000 -1.20000 AFIX 0 C20 1 0.260816 0.265690 0.360059 21.00000 0.01689 0.02350 = 0.02734 0.00582 0.00832 0.01639 AFIX 43 H20 2 0.281004 0.188846 0.385883 21.00000 -1.20000 AFIX 0 C21 1 0.104270 0.304141 0.319245 21.00000 0.02454 0.02701 = 0.03219 0.00456 0.00822 0.00770 AFIX 43 H21 2 0.008801 0.250486 0.320509 21.00000 -1.20000 AFIX 0 PART 2 same S1 > C21 S2 5 0.068608 0.269042 0.321038 -21.00000 0.02492 0.01737 = 0.02738 0.00983 0.01176 0.01162 C118 1 0.123078 0.421878 0.284499 -21.00000 0.02033 0.01675 = 0.01956 0.00629 0.00665 0.00805 C119 1 0.235377 0.266200 0.361096 -21.00000 0.02592 0.02289 = 0.02993 0.01525 0.01957 0.01406 AFIX 43 H119 2 0.254485 0.194556 0.396594 -21.00000 -1.20000 AFIX 0 C120 1 0.360039 0.355194 0.351549 -21.00000 0.02568 0.01565 = 0.03111 0.01326 0.00864 0.01382 AFIX 43 H120 2 0.463766 0.355061 0.368812 -21.00000 -1.20000 AFIX 0 C121 1 0.276098 0.459837 0.302060 -21.00000 0.05197 0.02114 = 0.03726 0.01589 0.01266 0.01363 AFIX 43 H121 2 0.328661 0.540962 0.286463 -21.00000 -1.20000 HKLF 4 REM 2008src0842 in P-1 REM R1 = 0.0427 for 3334 Fo > 4sig(Fo) and 0.0626 for all 4327 data REM 288 parameters refined using 52 restraints END WGHT 0.0535 0.3332 REM Highest difference peak 0.243, deepest hole -0.276, 1-sigma level 0.059 Q1 1 -0.3024 1.0597 0.0032 11.00000 0.05 0.24 Q2 1 0.0108 0.5383 0.3208 11.00000 0.05 0.23 Q3 1 0.1294 0.8389 0.4591 11.00000 0.05 0.21 Q4 1 -0.0701 0.4409 0.2102 11.00000 0.05 0.21 Q5 1 -0.0709 0.6789 0.2404 11.00000 0.05 0.20