TITL 2008src1284p21c in P2(1)/c CELL 0.71073 13.2331 11.7105 10.2193 90.000 99.664 90.000 ZERR 4.00 0.0006 0.0006 0.0005 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 40 80 16 24 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 o1w h1w o1w h2w DANG 1.35 0.02 h1w h2w FMAP 2 PLAN 10 SIZE 0.01 0.02 0.07 ACTA HTAB O1W O22 HTAB O1W S2 EQIV_$1 -x, y-1/2, -z+1/2 HTAB N5 O1W_$1 EQIV_$2 -x, y+1/2, -z+1/2 HTAB O1w O21_$2 HTAB O1w S2_$2 BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 6.572100 FVAR 0.44258 MOLE 1 C2 1 -0.253477 0.622605 0.281469 11.00000 0.02230 0.02214 = 0.02939 -0.00246 0.00564 -0.00188 AFIX 43 H2 2 -0.276822 0.699304 0.281779 11.00000 -1.20000 AFIX 0 C3 1 -0.188305 0.583682 0.393542 11.00000 0.02740 0.02565 = 0.02586 -0.00603 0.00478 -0.00350 AFIX 43 H3 2 -0.170429 0.629887 0.470349 11.00000 -1.20000 AFIX 0 C4 1 -0.151763 0.476326 0.387115 11.00000 0.02355 0.02841 = 0.01733 0.00093 -0.00109 -0.00626 AFIX 43 H4 2 -0.103909 0.446842 0.458907 11.00000 -1.20000 AFIX 0 C6 1 -0.251873 0.451935 0.175152 11.00000 0.01693 0.01754 = 0.01916 0.00167 0.00814 -0.00347 C8 1 -0.258668 0.264047 0.059873 11.00000 0.02461 0.01932 = 0.03149 -0.00359 0.00069 0.00567 AFIX 23 H8A 2 -0.218069 0.237856 0.144844 11.00000 -1.20000 H8B 2 -0.215853 0.255411 -0.010191 11.00000 -1.20000 AFIX 0 C9 1 -0.354336 0.191083 0.026040 11.00000 0.02569 0.01767 = 0.01605 -0.00399 -0.00238 0.00178 AFIX 23 H9A 2 -0.334988 0.110932 0.011828 11.00000 -1.20000 H9B 2 -0.393771 0.192814 0.100213 11.00000 -1.20000 AFIX 0 C11 1 -0.448767 0.356216 -0.079179 11.00000 0.02357 0.01878 = 0.01799 0.00191 0.00424 0.00580 AFIX 23 H11A 2 -0.489100 0.361521 -0.006110 11.00000 -1.20000 H11B 2 -0.491968 0.383692 -0.161729 11.00000 -1.20000 AFIX 0 C12 1 -0.353132 0.428689 -0.047661 11.00000 0.02588 0.01761 = 0.01883 0.00248 0.00029 -0.00216 AFIX 23 H12A 2 -0.315865 0.427732 -0.123943 11.00000 -1.20000 H12B 2 -0.372434 0.508653 -0.032331 11.00000 -1.20000 AFIX 0 C13 1 -0.603462 0.144685 -0.067966 11.00000 0.02402 0.02388 = 0.02154 -0.00124 0.00264 -0.00690 AFIX 137 H13A 2 -0.659265 0.094760 -0.109232 11.00000 -1.20000 H13B 2 -0.630470 0.221356 -0.056852 11.00000 -1.20000 H13C 2 -0.573292 0.113861 0.019000 11.00000 -1.20000 AFIX 0 N1 3 -0.285323 0.560412 0.174352 11.00000 0.02115 0.02073 = 0.02431 0.00137 0.00481 -0.00164 N5 3 -0.183236 0.410349 0.278269 11.00000 0.01631 0.01935 = 0.02088 0.00106 -0.00025 -0.00005 AFIX 43 H55 2 -0.159128 0.340601 0.274570 11.00000 -1.20000 AFIX 0 N7 3 -0.286167 0.384826 0.071159 11.00000 0.02396 0.01899 = 0.01799 -0.00361 -0.00060 -0.00098 N10 3 -0.417680 0.236391 -0.095865 11.00000 0.01976 0.01578 = 0.01953 -0.00072 -0.00270 0.00404 O1 4 -0.463801 0.040909 -0.175256 11.00000 0.03009 0.02174 = 0.02621 -0.00889 -0.00118 0.00381 O2 4 -0.552775 0.206417 -0.292400 11.00000 0.02983 0.02628 = 0.01563 0.00266 0.00109 0.00225 S1 5 -0.509144 0.151991 -0.169762 11.00000 0.02359 0.01850 = 0.01617 -0.00144 0.00210 0.00080 MOLE 2 C21 1 0.122518 0.415057 0.064369 11.00000 0.03007 0.04261 = 0.02409 -0.00181 0.00354 -0.00246 AFIX 137 H21A 2 0.067371 0.360735 0.033266 11.00000 -1.20000 H21B 2 0.188554 0.381431 0.054121 11.00000 -1.20000 H21C 2 0.111450 0.485381 0.011936 11.00000 -1.20000 AFIX 0 O21 4 0.131389 0.336435 0.300228 11.00000 0.02912 0.02176 = 0.02568 0.00258 -0.00031 -0.00007 O22 4 0.025618 0.503579 0.239142 11.00000 0.02138 0.02810 = 0.04654 0.00572 0.00789 0.00601 O23 4 0.210308 0.520326 0.276505 11.00000 0.02736 0.02399 = 0.02801 -0.00389 0.00426 -0.00416 S2 5 0.122841 0.446748 0.232990 11.00000 0.02146 0.01933 = 0.02218 0.00052 0.00313 0.00065 MOLE 3 O1W 4 0.053171 0.735830 0.185257 11.00000 0.02407 0.01955 = 0.05105 -0.00170 -0.00288 0.00250 H1W 2 -0.005967 0.764055 0.185121 11.00000 0.04007 H2W 2 0.050577 0.669417 0.215765 11.00000 0.06013 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src1284p21c in P2(1)/c REM R1 = 0.0893 for 2282 Fo > 4sig(Fo) and 0.1496 for all 3546 data REM 209 parameters refined using 3 restraints END WGHT 0.0000 6.5721 REM Highest difference peak 0.459, deepest hole -0.438, 1-sigma level 0.114 Q1 1 -0.5472 0.1609 -0.0951 11.00000 0.05 0.46 Q2 1 -0.3590 0.4259 -0.2250 11.00000 0.05 0.44 Q3 1 -0.5805 0.3028 -0.2429 11.00000 0.05 0.43 Q4 1 -0.3430 0.6949 0.3765 11.00000 0.05 0.41 Q5 1 0.1021 0.3344 0.4076 11.00000 0.05 0.41 Q6 1 -0.1997 0.6817 0.1661 11.00000 0.05 0.41 Q7 1 -0.2532 0.3337 -0.1679 11.00000 0.05 0.40 Q8 1 -0.4405 0.4815 -0.2272 11.00000 0.05 0.40 Q9 1 -0.1527 0.7072 0.3712 11.00000 0.05 0.40 Q10 1 0.0196 0.6590 0.1212 11.00000 0.05 0.40