TITL 94SRC267 P21/n CELL 0.71069 10.9280 9.6910 19.2080 90.000 93.886 90.000 ZERR 4.00 0.0060 0.0030 0.0090 0.000 0.029 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N FE I UNIT 88 84 8 4 4 MERG 2 OMIT 0 1 2 OMIT 1 1 0 OMIT -1 1 1 OMIT 1 1 1 OMIT 0 1 1 OMIT -1 1 2 OMIT 0 2 0 FMAP 2 PLAN 10 ACTA BOND $H L.S. 4 WGHT 0.047100 FVAR 2.31014 I1 5 0.320508 0.189786 0.150978 11.00000 0.11327 0.07923 = 0.07751 0.01478 0.00509 -0.01747 FE1 4 0.918156 0.812221 0.104797 11.00000 0.07187 0.06902 = 0.04707 0.00108 0.00178 -0.01502 N1 3 0.679717 0.525814 0.150501 11.00000 0.08056 0.08364 = 0.05766 0.00874 -0.00232 -0.02082 N2 3 0.575934 0.222501 -0.182977 11.00000 0.08366 0.07082 = 0.07035 -0.01272 0.00838 0.00065 C1 1 1.064072 0.698003 0.141748 11.00000 0.09835 0.09867 = 0.10904 0.03383 -0.01264 -0.00316 AFIX 43 H1 2 1.068143 0.644698 0.182100 11.00000 -1.20000 AFIX 0 C2 1 1.099224 0.837421 0.137031 11.00000 0.08598 0.09503 = 0.09700 -0.00441 -0.02072 -0.01463 AFIX 43 H2 2 1.129308 0.892938 0.173801 11.00000 -1.20000 AFIX 0 C3 1 1.080902 0.877001 0.067693 11.00000 0.07497 0.09860 = 0.10960 0.02370 0.01064 -0.01208 AFIX 43 H3 2 1.097257 0.963758 0.049827 11.00000 -1.20000 AFIX 0 C4 1 1.033278 0.763306 0.028953 11.00000 0.07835 0.13025 = 0.07254 -0.00774 0.02248 -0.00211 AFIX 43 H4 2 1.012967 0.761460 -0.018846 11.00000 -1.20000 AFIX 0 C5 1 1.022172 0.654152 0.075332 11.00000 0.09170 0.08415 = 0.11814 -0.00946 -0.00131 -0.01970 AFIX 43 H5 2 0.991895 0.566791 0.063861 11.00000 -1.20000 AFIX 0 C6 1 0.749939 0.850533 0.056776 11.00000 0.07254 0.07048 = 0.06507 -0.00436 0.01156 -0.00296 AFIX 43 H6 2 0.730495 0.846375 0.008930 11.00000 -1.20000 AFIX 0 C7 1 0.792012 0.968171 0.095219 11.00000 0.08897 0.06604 = 0.08833 -0.00948 0.01668 -0.00416 AFIX 43 H7 2 0.803963 1.055209 0.076449 11.00000 -1.20000 AFIX 0 C8 1 0.812736 0.933398 0.165497 11.00000 0.13444 0.08634 = 0.06139 -0.01658 0.02843 -0.02785 AFIX 43 H8 2 0.841861 0.992534 0.200982 11.00000 -1.20000 AFIX 0 C9 1 0.217903 0.206216 -0.173512 11.00000 0.11421 0.09810 = 0.04056 -0.00586 0.01074 -0.03956 AFIX 43 H9 2 0.213648 0.254702 -0.215389 11.00000 -1.20000 AFIX 0 C10 1 0.742927 0.738108 0.105973 11.00000 0.06601 0.07796 = 0.05269 -0.00518 0.01385 -0.00851 C11 1 0.703399 0.597038 0.092642 11.00000 0.04835 0.07510 = 0.05133 0.00990 0.00304 -0.00523 C12 1 0.686972 0.541772 0.025884 11.00000 0.05924 0.05639 = 0.05266 0.00571 0.00872 -0.00764 AFIX 43 H12 2 0.705320 0.594533 -0.012488 11.00000 -1.20000 AFIX 0 C13 1 0.642961 0.407137 0.016183 11.00000 0.04155 0.07101 = 0.05767 0.00557 0.00137 0.00467 C14 1 0.617065 0.333918 0.075070 11.00000 0.09083 0.06576 = 0.07784 0.01744 0.00323 -0.01475 AFIX 43 H14 2 0.587526 0.244006 0.071636 11.00000 -1.20000 AFIX 0 C15 1 0.636561 0.398985 0.140569 11.00000 0.11385 0.10070 = 0.06110 0.02533 -0.00186 -0.02583 AFIX 43 H15 2 0.617695 0.349091 0.179790 11.00000 -1.20000 AFIX 0 C16 1 0.621334 0.344267 -0.054061 11.00000 0.04374 0.05362 = 0.07152 -0.00140 0.00658 0.00097 C17 1 0.644676 0.409794 -0.114435 11.00000 0.09964 0.06737 = 0.06588 -0.00529 0.01495 -0.01786 AFIX 43 H17 2 0.675932 0.499062 -0.112200 11.00000 -1.20000 AFIX 0 C18 1 0.624000 0.349619 -0.177153 11.00000 0.12265 0.07211 = 0.06918 -0.00885 0.02208 -0.01976 AFIX 43 H18 2 0.643311 0.396830 -0.217111 11.00000 -1.20000 AFIX 0 C19 1 0.548694 0.157196 -0.126728 11.00000 0.11772 0.06471 = 0.08793 -0.01137 0.01348 -0.01622 AFIX 43 H19 2 0.513647 0.069872 -0.130805 11.00000 -1.20000 AFIX 0 C20 1 0.570328 0.213785 -0.062088 11.00000 0.12038 0.06846 = 0.07511 0.00262 0.00838 -0.01052 AFIX 43 H20 2 0.550633 0.164265 -0.022910 11.00000 -1.20000 AFIX 0 C21 1 0.555383 0.152493 -0.252252 11.00000 0.16077 0.07742 = 0.08163 -0.01931 0.01821 0.00830 AFIX 23 H21A 2 0.632291 0.148734 -0.274604 11.00000 -1.20000 H21B 2 0.528547 0.058458 -0.245082 11.00000 -1.20000 AFIX 0 C22 1 0.464641 0.223082 -0.297843 11.00000 0.12321 0.19581 = 0.10373 -0.04051 -0.01052 0.02986 AFIX 137 H22A 2 0.437649 0.163117 -0.335597 11.00000 -1.50000 H22B 2 0.500273 0.304791 -0.316202 11.00000 -1.50000 H22C 2 0.395895 0.248095 -0.271929 11.00000 -1.50000 HKLF 3 REM 94SRC267 P21/n REM R1 = 0.0406 for 2065 Fo > 4sig(Fo) and 0.0900 for all 4302 data REM 236 parameters refined using 0 restraints END WGHT 0.0471 0.0000 REM Highest difference peak 0.939, deepest hole -0.362, 1-sigma level 0.080 Q1 1 0.6890 0.5644 -0.1536 11.00000 0.05 0.54 Q2 1 0.3982 0.2032 0.1797 11.00000 0.05 0.52 Q3 1 0.3606 0.1791 0.1267 11.00000 0.05 0.51 Q4 1 0.2971 0.1848 -0.2020 11.00000 0.05 0.47 Q5 1 0.9551 0.6904 0.0941 11.00000 0.05 0.39 Q6 1 0.5460 0.3249 0.0420 11.00000 0.05 0.30 Q7 1 0.6994 0.5722 0.2016 11.00000 0.05 0.30 Q8 1 0.9177 0.5672 0.1068 11.00000 0.05 0.30 Q9 1 0.4389 0.0835 -0.2410 11.00000 0.05 0.29 Q10 1 0.3616 0.3115 0.1378 11.00000 0.05 0.28