TITL 07skc0007p21c in P2(1)/c CELL 0.71073 11.5689 6.3068 16.6758 90.000 101.543 90.000 ZERR 2.00 0.0095 0.0054 0.0127 0.000 0.045 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 40 84 4 8 MERG 2 OMIT -3.00 55.00 OMIT 2 0 0 SHEL 7 0.77 HTAB N25 O1B EQIV_$1 x, y+1, z HTAB N25 O1A_$1 EQIV_$2 -x, y+1/2, -z+3/2 HTAB N25 O1A_$2 EQIV_$3 -x, -y-1, -z+1 MPLA C1 O1A O1B MPLA C1_$3 O1A_$3 O1B_$3 FMAP 2 PLAN 10 CONF SIZE 0.01 0.10 0.17 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.078000 6.018000 FVAR 0.83006 C1 1 -0.013711 -0.321718 0.591245 11.00000 0.03191 0.07468 = 0.04765 0.00873 0.01755 0.00415 C2 1 0.003675 -0.397430 0.511007 11.00000 0.04118 0.07511 = 0.04346 0.00908 0.01396 -0.00028 AFIX 43 H2 2 0.020954 -0.296153 0.472904 11.00000 -1.20000 AFIX 0 O1A 4 -0.004483 -0.443184 0.650476 11.00000 0.08885 0.06823 = 0.05595 0.00828 0.03178 0.00158 O1B 4 -0.041399 -0.126406 0.594312 11.00000 0.06046 0.06855 = 0.05325 -0.00525 0.00878 0.00374 MOLE 2 C21 1 0.336568 0.152792 0.516506 11.00000 0.05380 0.11501 = 0.05456 0.00484 0.02443 -0.00061 AFIX 137 H21A 2 0.259723 0.115340 0.482931 11.00000 -1.50000 H21B 2 0.399464 0.089019 0.492923 11.00000 -1.50000 H21C 2 0.345597 0.307330 0.517881 11.00000 -1.50000 AFIX 0 C22 1 0.344169 0.070410 0.602702 11.00000 0.06184 0.08672 = 0.05524 -0.00143 0.02767 -0.00895 C23 1 0.229255 0.138894 0.627776 11.00000 0.05345 0.05862 = 0.04925 -0.00389 0.02048 -0.00450 AFIX 23 H23A 2 0.164843 0.059203 0.592392 11.00000 -1.20000 H23B 2 0.217253 0.290073 0.612368 11.00000 -1.20000 AFIX 0 C24 1 0.208438 0.119162 0.715881 11.00000 0.03472 0.06951 = 0.05373 -0.00236 0.00350 0.00316 C26 1 0.455963 0.154838 0.658293 11.00000 0.05366 0.09268 = 0.06551 0.00279 0.01189 -0.00283 AFIX 137 H26A 2 0.524594 0.120398 0.634537 11.00000 -1.50000 H26B 2 0.465008 0.089231 0.712465 11.00000 -1.50000 H26C 2 0.449972 0.309022 0.663521 11.00000 -1.50000 AFIX 0 C27 1 0.352270 -0.172577 0.597424 11.00000 0.06816 0.08734 = 0.06876 -0.01461 0.02053 0.00769 AFIX 137 H27A 2 0.275867 -0.229681 0.569782 11.00000 -1.50000 H27B 2 0.373347 -0.231970 0.652732 11.00000 -1.50000 H27C 2 0.412755 -0.210815 0.566397 11.00000 -1.50000 AFIX 0 C28 1 0.228773 -0.102487 0.754440 11.00000 0.05511 0.08523 = 0.06790 0.01763 0.01030 0.00459 AFIX 137 H28A 2 0.199119 -0.106018 0.805510 11.00000 -1.50000 H28B 2 0.313372 -0.134537 0.766033 11.00000 -1.50000 H28C 2 0.186793 -0.208229 0.716362 11.00000 -1.50000 AFIX 0 C29 1 0.268996 0.291618 0.773953 11.00000 0.08531 0.09998 = 0.05543 -0.01866 0.02425 -0.02246 AFIX 137 H29A 2 0.247859 0.431354 0.749705 11.00000 -1.50000 H29B 2 0.354725 0.272902 0.783036 11.00000 -1.50000 H29C 2 0.243199 0.281079 0.826321 11.00000 -1.50000 AFIX 0 N25 3 0.077705 0.157060 0.706171 11.00000 0.07022 0.05289 = 0.04240 -0.00296 0.02207 -0.00715 AFIX 137 H25A 2 0.060137 0.290721 0.687001 11.00000 0.07847 H25B 2 0.056424 0.141878 0.755520 11.00000 0.03986 H25C 2 0.037641 0.061457 0.670130 11.00000 0.05954 HKLF 4 REM 07skc0007p21c in P2(1)/c REM R1 = 0.1926 for 788 Fo > 4sig(Fo) and 0.4101 for all 2606 data REM 127 parameters refined using 0 restraints END WGHT 0.0782 5.9951 REM Highest difference peak 0.348, deepest hole -0.255, 1-sigma level 0.072 Q1 1 -0.0035 -0.1294 0.4849 11.00000 0.05 0.35 Q2 1 0.3829 0.4777 0.5953 11.00000 0.05 0.28 Q3 1 0.2188 0.4344 0.7376 11.00000 0.05 0.27 Q4 1 0.4467 -0.4280 0.6761 11.00000 0.05 0.26 Q5 1 -0.0197 0.1437 0.6605 11.00000 0.05 0.26 Q6 1 -0.0205 -0.5692 0.5989 11.00000 0.05 0.25 Q7 1 -0.0015 0.0870 0.5981 11.00000 0.05 0.25 Q8 1 0.2184 0.5611 0.6344 11.00000 0.05 0.25 Q9 1 0.3433 -0.4462 0.5994 11.00000 0.05 0.24 Q10 1 -0.0423 -0.2500 0.6542 11.00000 0.05 0.22