TITL 06skc0062p21n in P2(1)/n CELL 0.71073 9.2008 23.6311 10.4061 90.000 95.173 90.000 ZERR 8.00 0.0003 0.0010 0.0004 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 88 104 8 32 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT 0 1 1 OMIT 1 2 0 OMIT 1 1 1 OMIT -2 0 2 OMIT 0 4 0 OMIT 1 3 0 SHEL 7 0.77 EQIV_$6 x+1, y, z-1 HTAB O34A O1B_$6 HTAB O34A O1A_$6 HTAB N24 O4B HTAB N24 O31B HTAB O31A O4B HTAB O31A O4A HTAB N44 O4A EQIV_$1 x-1, y, z HTAB N24 O34B_$1 EQIV_$2 -x, -y, -z+1 HTAB N24 O1A_$2 EQIV_$3 -x+1, -y, -z+1 HTAB N44 O1B_$3 EQIV_$4 -x+2, -y, -z HTAB N44 O34B_$4 EQIV_$5 -x+1, -y, -z HTAB N44 O31B_$5 FMAP 2 PLAN 10 SIZE 0.04 0.18 0.32 ACTA BOND $H L.S. 4 TEMP -13.00 WGHT 0.049500 1.077700 EXTI 0.004088 FVAR 0.41918 MOLE 1 C1 1 0.114067 -0.003597 0.619629 11.00000 0.01483 0.02653 = 0.01506 -0.00023 -0.00142 0.00050 C2 1 0.230047 -0.000197 0.529040 11.00000 0.01661 0.02477 = 0.01722 0.00096 0.00174 -0.00177 AFIX 43 H2 2 0.274960 0.034562 0.518752 11.00000 -1.20000 AFIX 0 C3 1 0.272454 -0.043468 0.462917 11.00000 0.01869 0.02343 = 0.01938 0.00327 0.00238 -0.00211 AFIX 43 H3 2 0.226308 -0.078132 0.471050 11.00000 -1.20000 AFIX 0 C4 1 0.391531 -0.039409 0.375270 11.00000 0.01906 0.02753 = 0.01565 0.00044 -0.00152 -0.00075 O1A 4 0.047792 -0.048284 0.634248 11.00000 0.02009 0.02667 = 0.02545 0.00063 0.00537 -0.00371 O1B 4 0.090331 0.043760 0.676862 11.00000 0.01840 0.02878 = 0.02109 -0.00394 0.00737 -0.00137 AFIX 147 H1 2 0.027514 0.039075 0.726959 10.50000 -1.50000 AFIX 0 O4A 4 0.455595 -0.082679 0.344311 11.00000 0.02754 0.02558 = 0.03010 -0.00051 0.00904 0.00482 O4B 4 0.419651 0.011429 0.338610 11.00000 0.01837 0.02491 = 0.02194 0.00278 0.00805 0.00048 AFIX 147 H4 2 0.487527 0.010623 0.292702 10.50000 -1.50000 AFIX 0 MOLE 2 C21 1 0.270446 0.251186 0.307424 11.00000 0.05151 0.02548 = 0.04833 -0.00433 0.01002 -0.00351 C22 1 0.356926 0.208519 0.364756 11.00000 0.04013 0.03943 = 0.05217 -0.01690 -0.00597 -0.00800 AFIX 43 H22 2 0.436528 0.218158 0.422038 11.00000 -1.20000 AFIX 0 C23 1 0.328073 0.151883 0.339092 11.00000 0.03003 0.02801 = 0.04831 -0.00640 -0.00392 0.00027 AFIX 43 H23 2 0.387416 0.123783 0.378242 11.00000 -1.20000 AFIX 0 C24 1 0.210162 0.138135 0.254744 11.00000 0.02183 0.02126 = 0.02558 -0.00226 0.00899 -0.00385 C25 1 0.121155 0.179324 0.198320 11.00000 0.03508 0.02946 = 0.03977 -0.00023 -0.00508 0.00231 AFIX 43 H25 2 0.040887 0.169533 0.141951 11.00000 -1.20000 AFIX 0 C26 1 0.151474 0.235479 0.225742 11.00000 0.05098 0.02870 = 0.04801 -0.00069 -0.00001 0.00543 AFIX 43 H26 2 0.090065 0.263304 0.188132 11.00000 -1.20000 AFIX 0 C27 1 0.305243 0.312781 0.335636 11.00000 0.08618 0.02812 = 0.09025 -0.01303 0.00880 -0.00877 AFIX 137 H27A 2 0.285075 0.321500 0.422365 11.00000 -1.50000 H27B 2 0.246212 0.336240 0.276426 11.00000 -1.50000 H27C 2 0.406514 0.319676 0.326014 11.00000 -1.50000 AFIX 0 N24 3 0.178081 0.078394 0.225474 11.00000 0.01876 0.02529 = 0.02408 -0.00149 0.00466 -0.00078 AFIX 137 H24A 2 0.258026 0.057767 0.244680 11.00000 0.03770 H24B 2 0.149239 0.074708 0.141936 11.00000 0.04965 H24C 2 0.107534 0.066503 0.272067 11.00000 0.04600 AFIX 0 MOLE 3 C31 1 0.571651 0.048878 0.091210 11.00000 0.01958 0.01714 = 0.01911 -0.00383 0.00257 -0.00591 C32 1 0.681550 0.053944 -0.004366 11.00000 0.02192 0.02033 = 0.01578 0.00158 0.00201 0.00108 AFIX 43 H32 2 0.648795 0.058567 -0.090911 11.00000 -1.20000 AFIX 0 C33 1 0.823616 0.052185 0.027933 11.00000 0.02331 0.01840 = 0.01391 0.00000 0.00205 -0.00009 AFIX 43 H33 2 0.855895 0.047724 0.114629 11.00000 -1.20000 AFIX 0 C34 1 0.934516 0.056935 -0.066496 11.00000 0.02227 0.01556 = 0.01844 0.00207 0.00384 0.00329 O31A 4 0.616558 0.023301 0.197083 11.00000 0.01813 0.03078 = 0.01840 0.00619 0.00547 0.00187 AFIX 147 H31 2 0.548122 0.019243 0.241557 10.50000 -1.50000 AFIX 0 O31B 4 0.446389 0.067679 0.066862 11.00000 0.01590 0.02885 = 0.02608 0.00344 0.00338 0.00341 O34A 4 0.888608 0.043865 -0.183605 11.00000 0.01813 0.03170 = 0.01753 -0.00140 0.00510 -0.00097 AFIX 147 H34 2 0.957050 0.044758 -0.228874 10.50000 -1.50000 AFIX 0 O34B 4 1.061374 0.071412 -0.031618 11.00000 0.01568 0.03039 = 0.02520 -0.00092 0.00210 -0.00225 MOLE 4 C41 1 0.755203 -0.275141 0.211081 11.00000 0.03593 0.02508 = 0.04660 0.00313 0.00826 0.00379 C42 1 0.791977 -0.239107 0.312983 11.00000 0.05527 0.03141 = 0.04244 0.01150 -0.00587 0.00768 AFIX 43 H42 2 0.835121 -0.253751 0.390165 11.00000 -1.20000 AFIX 0 C43 1 0.765837 -0.181399 0.302576 11.00000 0.05420 0.02933 = 0.03065 -0.00042 -0.00537 0.00425 AFIX 43 H43 2 0.791463 -0.157570 0.372070 11.00000 -1.20000 AFIX 0 C44 1 0.701921 -0.159825 0.188983 11.00000 0.01992 0.01721 = 0.02951 0.00126 0.00597 0.00086 C45 1 0.664561 -0.194583 0.086116 11.00000 0.04718 0.02959 = 0.03181 -0.00048 -0.00351 0.00103 AFIX 43 H45 2 0.621549 -0.179815 0.009013 11.00000 -1.20000 AFIX 0 C46 1 0.691710 -0.252083 0.098433 11.00000 0.05943 0.02594 = 0.04428 -0.00829 0.00185 0.00215 AFIX 43 H46 2 0.666273 -0.275726 0.028562 11.00000 -1.20000 AFIX 0 C47 1 0.782463 -0.337888 0.223109 11.00000 0.05931 0.02628 = 0.08017 0.00955 0.01032 0.00515 AFIX 137 H47A 2 0.691788 -0.357849 0.206899 11.00000 -1.50000 H47B 2 0.824759 -0.346387 0.308645 11.00000 -1.50000 H47C 2 0.848206 -0.349396 0.161443 11.00000 -1.50000 AFIX 0 N44 3 0.671016 -0.099104 0.180095 11.00000 0.01961 0.02412 = 0.02592 0.00024 0.00329 0.00158 AFIX 137 H44A 2 0.751987 -0.079744 0.203815 11.00000 -1.50000 H44B 2 0.602522 -0.090361 0.231930 11.00000 -1.50000 H44C 2 0.639753 -0.090297 0.099136 11.00000 -1.50000 HKLF 4 REM 06skc0062p21n in P2(1)/n REM R1 = 0.0429 for 2215 Fo > 4sig(Fo) and 0.0816 for all 3232 data REM 301 parameters refined using 0 restraints END WGHT 0.0450 0.7232 REM Highest difference peak 0.196, deepest hole -0.202, 1-sigma level 0.045 Q1 1 0.7140 -0.3636 0.3026 11.00000 0.05 0.20 Q2 1 0.9155 -0.3419 0.2948 11.00000 0.05 0.19 Q3 1 0.7657 -0.2607 0.4712 11.00000 0.05 0.18 Q4 1 0.2214 0.3288 0.3526 11.00000 0.05 0.18 Q5 1 0.2953 0.1444 0.2567 11.00000 0.05 0.17 Q6 1 0.3455 0.0645 0.5383 11.00000 0.05 0.16 Q7 1 0.1422 0.0811 0.6439 11.00000 0.05 0.16 Q8 1 0.3632 0.3185 0.4244 11.00000 0.05 0.16 Q9 1 0.8849 -0.1427 0.3679 11.00000 0.05 0.16 Q10 1 0.2729 0.2351 0.3745 11.00000 0.05 0.15