TITL 07skc0016p-1 in P-1 CELL 0.71073 5.7652 8.2911 9.0772 87.558 73.569 81.599 ZERR 2.00 0.0004 0.0005 0.0004 0.004 0.004 0.003 LATT 1 SFAC C H N O UNIT 12 26 2 10 MERG 2 OMIT -3.00 55.00 OMIT 4 3 11 SHEL 7 0.77 HTAB O31A O1B EQIV_$1 x-1, y, z-1 HTAB N24 O1A_$1 EQIV_$2 -x, -y+2, -z+1 HTAB N24 O31B_$2 HTAB N24 O21_$2 EQIV_$3 x-1, y, z HTAB N24 O31B_$3 HTAB N24 O31A_$3 EQIV_$4 x, y, z-1 HTAB O21 O1B_$4 EQIV_$5 -x, -y+2, -z+2 MPLA C31 O31A O31B MPLA C31_$5 O31A_$5 O31B_$5 FMAP 2 PLAN 10 SIZE 0.01 0.08 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.005200 0.557000 FVAR 1.28353 MOLE 1 C1 1 0.732449 0.635978 1.141540 11.00000 0.01756 0.01447 = 0.01509 -0.00172 -0.00341 -0.00043 C2 1 0.885022 0.552759 0.992482 11.00000 0.01829 0.01953 = 0.01348 -0.00098 -0.00528 0.00134 AFIX 23 H2A 2 0.784479 0.484241 0.956977 11.00000 -1.20000 H2B 2 0.930960 0.637101 0.913232 11.00000 -1.20000 O1A 4 0.789167 0.607366 1.262200 11.00000 0.02493 0.02555 = 0.01367 -0.00276 -0.00668 0.00478 O1B 4 0.545206 0.738885 1.132963 11.00000 0.01744 0.02660 = 0.01584 -0.00165 -0.00251 0.00788 AFIX 0 MOLE 2 C22 1 0.170229 0.704555 0.469756 11.00000 0.01893 0.01642 = 0.02206 0.00004 -0.00322 -0.00152 AFIX 23 H22A 2 0.287256 0.646932 0.522362 11.00000 -1.20000 H22B 2 0.161462 0.633027 0.387465 11.00000 -1.20000 AFIX 0 C23 1 -0.078381 0.743056 0.582857 11.00000 0.01775 0.01770 = 0.01683 0.00118 -0.00639 -0.00016 AFIX 23 H23A 2 -0.130378 0.641338 0.634272 11.00000 -1.20000 H23B 2 -0.069059 0.817816 0.662535 11.00000 -1.20000 AFIX 0 N24 3 -0.262043 0.819955 0.505199 11.00000 0.01733 0.01954 = 0.01501 -0.00104 -0.00287 -0.00198 AFIX 137 H24A 2 -0.270207 0.751565 0.431586 11.00000 -1.50000 H24B 2 -0.217467 0.915471 0.461025 11.00000 -1.50000 H24C 2 -0.410849 0.839887 0.575464 11.00000 -1.50000 AFIX 0 O21 4 0.249735 0.853383 0.405533 11.00000 0.02044 0.01833 = 0.01619 0.00034 0.00069 -0.00312 AFIX 147 H21 2 0.344712 0.836049 0.316883 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.296708 0.888670 0.863185 11.00000 0.01368 0.01737 = 0.01554 0.00072 -0.00358 -0.00223 C32 1 0.114907 0.949478 1.011850 11.00000 0.01155 0.01749 = 0.01375 0.00046 -0.00169 0.00045 AFIX 23 H32B 2 0.193570 1.016649 1.065952 11.00000 -1.20000 H32A 2 0.068178 0.854884 1.078197 11.00000 -1.20000 AFIX 0 O31A 4 0.490594 0.790023 0.874489 11.00000 0.02048 0.03218 = 0.01476 -0.00075 -0.00487 0.00928 AFIX 147 H31 2 0.489574 0.780711 0.967173 11.00000 -1.50000 AFIX 0 O31B 4 0.268477 0.925374 0.737156 11.00000 0.02084 0.02566 = 0.01193 -0.00041 -0.00543 0.00089 HKLF 4 REM 07skc0016p-1 in P-1 REM R1 = 0.0617 for 1418 Fo > 4sig(Fo) and 0.0868 for all 1868 data REM 106 parameters refined using 0 restraints END WGHT 0.0049 0.5575 REM Highest difference peak 0.292, deepest hole -0.358, 1-sigma level 0.072 Q1 1 0.4161 0.6256 1.1877 11.00000 0.05 0.29 Q2 1 0.0457 0.7357 0.5398 11.00000 0.05 0.27 Q3 1 0.8257 0.6064 1.0640 11.00000 0.05 0.27 Q4 1 0.8607 0.6083 1.2777 11.00000 0.05 0.26 Q5 1 0.5277 0.7529 1.1031 11.00000 0.05 0.25 Q6 1 0.2113 0.9211 0.9478 11.00000 0.05 0.24 Q7 1 0.7295 0.8335 0.8828 11.00000 0.05 0.24 Q8 1 0.0281 0.7640 1.0023 11.00000 0.05 0.23 Q9 1 0.2870 0.9677 0.3143 11.00000 0.05 0.23 Q10 1 0.7173 0.6836 1.3144 11.00000 0.05 0.23