TITL 06skc0012p212121 in P2(1)2(1)2(1) CELL 0.71073 8.1972 14.3404 14.6661 90.000 90.000 90.000 ZERR 12.00 0.0010 0.0020 0.0015 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 60 84 12 36 MERG 2 OMIT -3.00 55.00 OMIT 0 1 1 SHEL 7 0.77 HTAB N1 O26B EQIV_$1 x-1/2, -y+1/2, -z+1 HTAB O6A O22_$1 HTAB N21 O36B_$1 EQIV_$2 x+1/2, -y+1/2, -z HTAB O26A O2_$2 EQIV_$3 -x+1/2, -y, z-1/2 HTAB O36A O32_$3 EQIV_$4 x+1/2, -y+1/2, -z+1 HTAB N31 O26B_$4 EQIV_$5 -x+1/2, -y, z+1/2 HTAB N31 O6A_$5 FMAP 2 PLAN 5 SIZE 0.06 0.10 0.22 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.053400 FVAR 0.45990 MOLE 1 C2 1 -0.181158 0.213343 0.032923 11.00000 0.03645 0.04836 = 0.03061 -0.00778 -0.00445 0.00230 C3 1 -0.281662 0.126639 0.021428 11.00000 0.03944 0.04746 = 0.03308 -0.00328 -0.00304 -0.00102 AFIX 23 H3A 2 -0.226134 0.081328 -0.018950 11.00000 -1.20000 H3B 2 -0.390222 0.141453 -0.004362 11.00000 -1.20000 AFIX 0 C4 1 -0.296962 0.088389 0.118390 11.00000 0.04373 0.04779 = 0.03496 -0.00023 -0.00366 -0.00494 AFIX 23 H4A 2 -0.297628 0.019354 0.118335 11.00000 -1.20000 H4B 2 -0.397913 0.111152 0.148014 11.00000 -1.20000 AFIX 0 C5 1 -0.144925 0.126223 0.166991 11.00000 0.03777 0.04786 = 0.03579 0.00118 0.00187 0.00080 AFIX 13 H5 2 -0.052637 0.081110 0.160463 11.00000 -1.20000 AFIX 0 C6 1 -0.174728 0.146923 0.267014 11.00000 0.03540 0.04196 = 0.04029 0.00772 0.00273 0.00157 N1 3 -0.110773 0.210442 0.114987 11.00000 0.04839 0.04501 = 0.03132 -0.00162 -0.00419 -0.00806 AFIX 43 H1 2 -0.048803 0.255748 0.135919 11.00000 -1.20000 AFIX 0 O2 4 -0.161462 0.278434 -0.021921 11.00000 0.06256 0.04713 = 0.03270 0.00500 -0.00517 -0.00805 O6A 4 -0.201062 0.069330 0.312869 11.00000 0.05625 0.04427 = 0.03103 0.00114 0.00343 -0.00156 AFIX 147 H6A 2 -0.212341 0.081821 0.368470 11.00000 -1.50000 AFIX 0 O6B 4 -0.172726 0.223870 0.299521 11.00000 0.06772 0.04173 = 0.03802 -0.00200 0.00038 -0.00304 MOLE 2 C22 1 0.228823 0.342820 0.468698 11.00000 0.02985 0.04694 = 0.03282 0.01157 0.00047 -0.00664 C23 1 0.365402 0.273245 0.478783 11.00000 0.04024 0.04391 = 0.04170 0.00211 -0.00180 0.00032 AFIX 23 H23A 2 0.334928 0.223089 0.521927 11.00000 -1.20000 H23B 2 0.466021 0.303989 0.500923 11.00000 -1.20000 AFIX 0 C24 1 0.389891 0.234043 0.382174 11.00000 0.03412 0.04907 = 0.03114 0.00201 -0.00477 0.00768 AFIX 23 H24A 2 0.475289 0.268982 0.348837 11.00000 -1.20000 H24B 2 0.419765 0.167177 0.383935 11.00000 -1.20000 AFIX 0 C25 1 0.221955 0.248276 0.338650 11.00000 0.04673 0.04067 = 0.03051 -0.00062 0.00020 -0.00237 AFIX 13 H25 2 0.152668 0.192367 0.351334 11.00000 -1.20000 AFIX 0 C26 1 0.224316 0.265968 0.237818 11.00000 0.03281 0.04894 = 0.03649 -0.00321 -0.00508 -0.01204 N21 3 0.156893 0.327679 0.388410 11.00000 0.03992 0.04825 = 0.03185 0.00366 -0.00463 0.00213 AFIX 43 H21 2 0.077099 0.362682 0.367436 11.00000 -1.20000 AFIX 0 O22 4 0.187696 0.403426 0.524369 11.00000 0.04434 0.04363 = 0.03347 -0.00416 0.00059 0.00354 O26A 4 0.301852 0.199085 0.194059 11.00000 0.07053 0.06182 = 0.03109 0.00023 0.00492 0.01872 AFIX 147 H26A 2 0.300140 0.210104 0.137815 11.00000 -1.50000 AFIX 0 O26B 4 0.157349 0.331296 0.200981 11.00000 0.04456 0.05032 = 0.03323 0.00561 -0.00397 0.00755 MOLE 3 C32 1 0.321200 0.009362 0.921889 11.00000 0.04071 0.04925 = 0.03184 -0.00593 0.00478 -0.00226 C33 1 0.142086 0.028527 0.934331 11.00000 0.03357 0.05240 = 0.03541 0.00258 -0.00015 -0.00139 AFIX 23 H33A 2 0.124508 0.084708 0.972309 11.00000 -1.20000 H33B 2 0.086489 -0.025191 0.963178 11.00000 -1.20000 AFIX 0 C34 1 0.080235 0.043991 0.836833 11.00000 0.03405 0.05342 = 0.04180 0.00244 0.00001 0.00042 AFIX 23 H34A 2 -0.010993 0.089213 0.835623 11.00000 -1.20000 H34B 2 0.043796 -0.015312 0.808915 11.00000 -1.20000 AFIX 0 C35 1 0.230927 0.082922 0.787734 11.00000 0.03904 0.04610 = 0.03030 -0.00061 -0.00156 -0.00031 AFIX 13 H35 2 0.234322 0.152066 0.796373 11.00000 -1.20000 AFIX 0 C36 1 0.246805 0.061403 0.687246 11.00000 0.04557 0.02978 = 0.04052 0.00536 -0.00703 -0.00142 N31 3 0.363061 0.040998 0.839415 11.00000 0.02886 0.05981 = 0.03133 -0.00134 0.00282 0.00362 AFIX 43 H31 2 0.463104 0.036745 0.818052 11.00000 -1.20000 AFIX 0 O32 4 0.415520 -0.028837 0.975389 11.00000 0.04332 0.06268 = 0.03151 0.00618 -0.00265 0.00800 O36A 4 0.103469 0.064997 0.645707 11.00000 0.04336 0.06742 = 0.03195 -0.00416 -0.00158 0.00252 AFIX 147 H36A 2 0.116346 0.055986 0.589574 11.00000 -1.50000 AFIX 0 O36B 4 0.375038 0.046666 0.649873 11.00000 0.03588 0.05736 = 0.03692 -0.00154 0.00476 0.00319 HKLF 4 REM 06skc0012p212121 in P2(1)2(1)2(1) REM R1 = 0.0518 for 1581 Fo > 4sig(Fo) and 0.1088 for all 2495 data REM 247 parameters refined using 0 restraints END WGHT 0.0527 0.0000 REM Highest difference peak 0.218, deepest hole -0.268, 1-sigma level 0.056 Q1 1 0.0364 0.1967 0.0171 11.00000 0.05 0.22 Q2 1 0.0290 0.3392 0.3777 11.00000 0.05 0.20 Q3 1 0.4732 0.0632 0.8249 11.00000 0.05 0.19 Q4 1 -0.0567 -0.0750 0.8192 11.00000 0.05 0.18 Q5 1 -0.4395 0.2154 -0.0421 11.00000 0.05 0.18