TITL 04src0078 in P-1 CELL 0.71073 8.6774 9.0176 10.0740 107.625 96.197 102.871 ZERR 2.00 0.0003 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H B N F UNIT 26 38 2 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 -6 3 OMIT 0 -6 6 OMIT 9 -3 3 OMIT 0 -3 6 OMIT 3 -6 3 FMAP 2 PLAN 10 SIZE 0.10 0.40 0.50 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.044800 0.368400 EXTI 0.083747 FVAR 1.97702 MOLE 1 B1 3 0.274002 0.513024 0.806893 11.00000 0.02963 0.03091 = 0.03192 0.01335 0.00577 0.00542 F1 5 0.179090 0.438932 0.674536 11.00000 0.05517 0.07351 = 0.04208 0.01071 -0.01158 -0.00257 F2 5 0.357996 0.668869 0.821704 11.00000 0.04502 0.03371 = 0.05782 0.02331 0.01324 0.00447 F3 5 0.179313 0.517696 0.910087 11.00000 0.04662 0.03644 = 0.05400 0.02070 0.02577 0.01481 F4 5 0.385256 0.426566 0.826025 11.00000 0.04775 0.04490 = 0.05119 0.02764 0.02299 0.02253 MOLE 2 C1 1 0.207685 0.050578 0.079066 11.00000 0.02097 0.02327 = 0.02451 0.00636 -0.00226 0.00453 C2 1 0.165630 -0.111821 0.066266 11.00000 0.02642 0.02388 = 0.03545 0.00664 -0.00444 0.00610 AFIX 43 H2 2 0.194992 -0.191017 -0.005194 11.00000 -1.20000 AFIX 0 C3 1 0.078614 -0.151336 0.163561 11.00000 0.02759 0.02893 = 0.04890 0.01951 -0.00300 0.00213 AFIX 43 H3 2 0.046282 -0.261136 0.158186 11.00000 -1.20000 AFIX 0 C4 1 0.036688 -0.034733 0.269658 11.00000 0.02723 0.04449 = 0.04242 0.02605 0.00568 0.00682 AFIX 43 H4 2 -0.021902 -0.067432 0.335048 11.00000 -1.20000 AFIX 0 C5 1 0.077996 0.126861 0.282244 11.00000 0.02523 0.03834 = 0.03034 0.01361 0.00444 0.00964 AFIX 43 H5 2 0.049217 0.206087 0.354137 11.00000 -1.20000 AFIX 0 C6 1 0.163981 0.166428 0.183628 11.00000 0.02081 0.02459 = 0.02376 0.00741 -0.00080 0.00504 C7 1 0.296046 0.287325 0.054072 11.00000 0.02618 0.02318 = 0.02404 0.00653 0.00035 0.00390 AFIX 43 H7 2 0.346416 0.368822 0.019075 11.00000 -1.20000 AFIX 0 C8 1 0.363001 0.063043 -0.120201 11.00000 0.03635 0.03811 = 0.02542 0.00616 0.00720 0.01488 AFIX 137 H8A 2 0.357179 0.122502 -0.186657 11.00000 -1.50000 H8B 2 0.304097 -0.050741 -0.168204 11.00000 -1.50000 H8C 2 0.475854 0.070993 -0.086777 11.00000 -1.50000 AFIX 0 C9 1 0.207956 0.472887 0.247464 11.00000 0.03130 0.02230 = 0.02628 0.00206 -0.00053 0.01012 AFIX 23 H9A 2 0.101585 0.461268 0.276244 11.00000 -1.20000 H9B 2 0.215559 0.543589 0.188664 11.00000 -1.20000 AFIX 0 C10 1 0.340309 0.551234 0.379363 11.00000 0.02503 0.02259 = 0.02252 0.00513 0.00205 0.00632 AFIX 23 H10A 2 0.443195 0.532326 0.354334 11.00000 -1.20000 H10B 2 0.313604 0.500201 0.451230 11.00000 -1.20000 AFIX 0 C11 1 0.360644 0.732918 0.442518 11.00000 0.03240 0.02120 = 0.02146 0.00536 0.00259 0.00537 AFIX 13 H11 2 0.372559 0.780117 0.365043 11.00000 -1.20000 AFIX 0 C12 1 0.514067 0.811145 0.556002 11.00000 0.03424 0.02669 = 0.03431 0.00400 -0.00320 0.00223 AFIX 137 H12A 2 0.526882 0.927645 0.596060 11.00000 -1.50000 H12B 2 0.607221 0.792247 0.513210 11.00000 -1.50000 H12C 2 0.506354 0.763642 0.631414 11.00000 -1.50000 AFIX 0 C13 1 0.215531 0.769827 0.504060 11.00000 0.03962 0.03283 = 0.02639 0.00299 0.00273 0.01658 AFIX 137 H13A 2 0.203677 0.727294 0.582218 11.00000 -1.50000 H13B 2 0.118438 0.718964 0.430129 11.00000 -1.50000 H13C 2 0.230930 0.887017 0.539508 11.00000 -1.50000 AFIX 0 N1 4 0.291464 0.131971 0.000251 11.00000 0.02625 0.02360 = 0.02120 0.00361 0.00115 0.00580 N2 4 0.220999 0.312896 0.162856 11.00000 0.02617 0.02072 = 0.02200 0.00391 0.00074 0.00553 HKLF 4 REM 04src0078 in P-1 REM R1 = 0.0517 for 2899 Fo > 4sig(Fo) and 0.0575 for all 3278 data REM 185 parameters refined using 0 restraints END WGHT 0.0446 0.3505 REM Highest difference peak 0.315, deepest hole -0.271, 1-sigma level 0.056 Q1 1 0.3077 0.3601 0.7687 11.00000 0.05 0.31 Q2 1 0.2822 0.0007 -0.1983 11.00000 0.05 0.28 Q3 1 0.2733 0.6732 0.7861 11.00000 0.05 0.27 Q4 1 0.3986 -0.0206 -0.1027 11.00000 0.05 0.26 Q5 1 0.2666 0.5689 0.9578 11.00000 0.05 0.24 Q6 1 0.1461 -0.0333 0.0385 11.00000 0.05 0.24 Q7 1 0.4699 0.1414 -0.1147 11.00000 0.05 0.24 Q8 1 0.1699 0.1570 0.2596 11.00000 0.05 0.22 Q9 1 0.4246 0.7639 0.5034 11.00000 0.05 0.22 Q10 1 0.2757 0.5166 0.3164 11.00000 0.05 0.22