TITL 2007src1376 in P-1 CELL 0.71073 5.3320 12.9425 20.2396 71.806 89.317 78.634 ZERR 2.00 0.0004 0.0009 0.0015 0.003 0.003 0.004 LATT 1 SFAC C H N S UNIT 56 64 4 8 MERG 2 OMIT -3.00 55.00 OMIT -5 1 0 FMAP 2 PLAN 10 SIZE 0.01 0.10 0.20 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.054500 4.160800 FVAR 0.52536 H1 2 0.892813 0.694455 -0.064320 11.00000 0.02499 H15 2 0.065600 -0.198835 0.043654 11.00000 0.03368 MOLE 1 C1 1 0.931799 0.616625 -0.038820 11.00000 0.02975 0.01767 = 0.03484 -0.01123 0.00586 -0.00489 C2 1 0.806766 0.569012 0.018981 11.00000 0.02562 0.01948 = 0.03262 -0.01353 0.00218 -0.00088 C3 1 0.869726 0.454162 0.058376 11.00000 0.02686 0.02089 = 0.03147 -0.01023 0.00297 -0.00507 C4 1 0.547765 0.504984 0.118889 11.00000 0.02832 0.01786 = 0.03277 -0.01121 0.00091 -0.00230 C5 1 0.357608 0.496243 0.170754 11.00000 0.03064 0.02314 = 0.03365 -0.01042 0.00579 -0.00639 C6 1 0.168153 0.578489 0.180169 11.00000 0.02912 0.02650 = 0.03245 -0.00928 0.00303 -0.00503 AFIX 43 H6 2 0.143953 0.653915 0.151700 11.00000 -1.20000 AFIX 0 C7 1 0.012167 0.540672 0.236155 11.00000 0.02670 0.02670 = 0.03696 -0.01543 0.00514 -0.00497 C8 1 0.086550 0.429712 0.268155 11.00000 0.03565 0.02725 = 0.04085 -0.01386 0.01406 -0.00510 AFIX 43 H8 2 0.004619 0.389277 0.306787 11.00000 -1.20000 AFIX 0 C9 1 -0.206724 0.617885 0.254858 11.00000 0.02602 0.02730 = 0.03958 -0.01361 0.00844 -0.00354 AFIX 23 H9A 2 -0.328674 0.652698 0.213796 11.00000 -1.20000 H9B 2 -0.138167 0.677978 0.264216 11.00000 -1.20000 AFIX 0 C10 1 -0.354623 0.566245 0.316987 11.00000 0.03221 0.02780 = 0.03772 -0.01187 0.00819 -0.00522 AFIX 23 H10A 2 -0.234355 0.528141 0.358153 11.00000 -1.20000 H10B 2 -0.436288 0.509968 0.306996 11.00000 -1.20000 AFIX 0 C11 1 -0.560205 0.653738 0.333368 11.00000 0.03095 0.02884 = 0.03698 -0.01471 0.00652 -0.00073 AFIX 23 H11A 2 -0.476757 0.710052 0.342668 11.00000 -1.20000 H11B 2 -0.678342 0.691756 0.291750 11.00000 -1.20000 AFIX 0 C12 1 -0.716009 0.608175 0.395109 11.00000 0.03320 0.03084 = 0.03878 -0.01459 0.00824 -0.00739 AFIX 23 H12A 2 -0.598846 0.567950 0.436683 11.00000 -1.20000 H12B 2 -0.807099 0.554483 0.385276 11.00000 -1.20000 AFIX 0 C13 1 -0.911187 0.700249 0.410654 11.00000 0.03720 0.03555 = 0.04398 -0.02020 0.01205 -0.00821 AFIX 23 H13A 2 -0.819147 0.754398 0.419502 11.00000 -1.20000 H13B 2 -1.028242 0.739816 0.368979 11.00000 -1.20000 AFIX 0 C14 1 -1.069640 0.658792 0.472668 11.00000 0.04754 0.04792 = 0.04631 -0.02412 0.01782 -0.01228 AFIX 137 H14A 2 -1.163249 0.605732 0.464222 11.00000 -1.50000 H14B 2 -1.191726 0.721756 0.479132 11.00000 -1.50000 H14C 2 -0.956114 0.622157 0.514638 11.00000 -1.50000 AFIX 0 N1 3 0.720385 0.421269 0.114687 11.00000 0.02663 0.02000 = 0.03410 -0.01127 0.00439 -0.00345 S1 4 0.551797 0.633895 0.056106 11.00000 0.02920 0.02082 = 0.03439 -0.00974 0.00852 -0.00063 S2 4 0.345074 0.369737 0.231452 11.00000 0.03978 0.02271 = 0.04080 -0.00931 0.01476 -0.00437 MOLE 2 C15 1 0.042830 -0.119095 0.025205 11.00000 0.03100 0.01871 = 0.03092 -0.00871 0.00234 -0.00161 C16 1 0.186013 -0.060627 0.051348 11.00000 0.02636 0.02106 = 0.02709 -0.00737 0.00276 0.00022 C17 1 0.145314 0.056559 0.026452 11.00000 0.02568 0.02085 = 0.03053 -0.01144 0.00690 -0.00521 C18 1 0.462348 0.026279 0.104118 11.00000 0.02721 0.02039 = 0.02960 -0.01068 0.00660 -0.00504 C19 1 0.648441 0.050713 0.144715 11.00000 0.02785 0.01837 = 0.03245 -0.00903 0.00396 -0.00438 C20 1 0.827376 -0.018672 0.195397 11.00000 0.02826 0.02146 = 0.03138 -0.00986 0.00328 -0.00326 AFIX 43 H20 2 0.850696 -0.097334 0.209858 11.00000 -1.20000 AFIX 0 C21 1 0.974649 0.038918 0.224168 11.00000 0.02673 0.02690 = 0.02875 -0.00888 0.00534 -0.00375 C22 1 0.904153 0.151759 0.192876 11.00000 0.02803 0.02516 = 0.03480 -0.01437 0.00405 -0.00544 AFIX 43 H22 2 0.982661 0.204011 0.204572 11.00000 -1.20000 AFIX 0 C23 1 1.179178 -0.019600 0.281298 11.00000 0.03517 0.02761 = 0.03679 -0.01086 -0.00007 -0.00588 AFIX 23 H23A 2 1.308891 -0.070914 0.264928 11.00000 -1.20000 H23B 2 1.100842 -0.065144 0.321763 11.00000 -1.20000 AFIX 0 C24 1 1.314713 0.056318 0.305553 11.00000 0.03246 0.03035 = 0.03578 -0.01240 0.00368 -0.00833 AFIX 23 H24A 2 1.185379 0.111920 0.318507 11.00000 -1.20000 H24B 2 1.408541 0.096735 0.266663 11.00000 -1.20000 AFIX 0 C25 1 1.502225 -0.007919 0.367703 11.00000 0.04157 0.03742 = 0.03718 -0.01071 -0.00170 -0.00883 AFIX 23 H25A 2 1.618943 -0.068829 0.356235 11.00000 -1.20000 H25B 2 1.404906 -0.042036 0.407829 11.00000 -1.20000 AFIX 0 C26 1 1.662329 0.063077 0.389122 11.00000 0.03947 0.05570 = 0.03914 -0.02201 0.00275 -0.01307 AFIX 23 H26A 2 1.795192 0.013483 0.424859 11.00000 -1.20000 H26B 2 1.751301 0.100608 0.348094 11.00000 -1.20000 AFIX 0 C27 1 1.511593 0.150733 0.417877 11.00000 0.04843 0.05246 = 0.03829 -0.01917 0.00649 -0.01857 AFIX 23 H27A 2 1.431448 0.113831 0.460876 11.00000 -1.20000 H27B 2 1.372997 0.198856 0.383416 11.00000 -1.20000 AFIX 0 C28 1 1.683381 0.222202 0.434148 11.00000 0.06140 0.07965 = 0.06915 -0.04698 0.02056 -0.03623 AFIX 137 H28A 2 1.819241 0.174869 0.468779 11.00000 -1.50000 H28B 2 1.580917 0.277560 0.452649 11.00000 -1.50000 H28C 2 1.760172 0.260019 0.391451 11.00000 -1.50000 AFIX 0 N2 3 0.304768 0.102984 0.057533 11.00000 0.02877 0.01846 = 0.03189 -0.01122 0.00310 -0.00431 S3 4 0.432799 -0.111505 0.115611 11.00000 0.03103 0.01937 = 0.03325 -0.00935 -0.00116 -0.00191 S4 4 0.659509 0.188455 0.130466 11.00000 0.03034 0.02077 = 0.03147 -0.00959 0.00163 -0.00396 HKLF 4 REM 2007src1376 in P-1 REM R1 = 0.0727 for 4840 Fo > 4sig(Fo) and 0.0902 for all 5906 data REM 317 parameters refined using 0 restraints END WGHT 0.0544 4.1603 REM Highest difference peak 0.506, deepest hole -0.460, 1-sigma level 0.094 Q1 1 0.8531 0.1794 0.1284 11.00000 0.05 0.51 Q2 1 0.6839 0.2095 0.0808 11.00000 0.05 0.50 Q3 1 0.6129 -0.1192 0.1096 11.00000 0.05 0.48 Q4 1 0.1624 0.3807 0.2388 11.00000 0.05 0.48 Q5 1 0.4463 -0.0859 0.0620 11.00000 0.05 0.46 Q6 1 0.5668 0.6543 -0.0009 11.00000 0.05 0.46 Q7 1 0.5077 0.2026 0.1408 11.00000 0.05 0.46 Q8 1 0.2742 -0.1015 0.1299 11.00000 0.05 0.46 Q9 1 0.3636 0.6394 0.0588 11.00000 0.05 0.44 Q10 1 0.5327 0.3623 0.2248 11.00000 0.05 0.43