TITL 02sot149 in space group P2(1)2(1)2(1) CELL 0.71073 6.8078 9.3184 17.5481 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0002 0.0003 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 52 52 4 12 MERG 2 WGHT 0.10000 FVAR 1.00000 C1 1 0.064180 0.039860 0.684640 11.00000 0.03080 0.03160 = 0.02110 0.00580 0.00130 0.00450 C2 1 0.074340 0.251040 0.625100 11.00000 0.01880 0.02960 = 0.01440 0.00100 -0.00100 -0.00140 C3 1 0.073660 0.393510 0.606670 11.00000 0.02950 0.02600 = 0.01940 -0.00460 -0.00040 -0.00300 C4 1 0.079150 0.426140 0.529020 11.00000 0.02530 0.02130 = 0.02140 -0.00180 0.00030 -0.00170 C5 1 0.082960 0.320440 0.473100 11.00000 0.01480 0.02120 = 0.01770 -0.00150 -0.00030 -0.00040 C6 1 0.086430 0.174500 0.494140 11.00000 0.02020 0.02100 = 0.01670 -0.00130 0.00090 0.00050 C7 1 0.082510 0.144990 0.570290 11.00000 0.01740 0.02250 = 0.02190 0.00240 0.00030 0.00100 C8 1 0.083520 0.364930 0.393460 11.00000 0.01740 0.01930 = 0.02010 0.00070 0.00050 0.00050 C9 1 0.056820 0.281000 0.332880 11.00000 0.02020 0.01920 = 0.01740 0.00120 -0.00020 0.00000 C10 1 0.065820 0.339730 0.255050 11.00000 0.01740 0.01920 = 0.01780 0.00010 -0.00040 0.00040 C11 1 0.060700 0.278910 0.119410 11.00000 0.03290 0.02580 = 0.01520 -0.00100 0.00320 -0.00260 C12 1 -0.135500 0.291780 0.081420 11.00000 0.04260 0.02030 = 0.01830 -0.00010 -0.00460 0.00120 C13 1 -0.306300 0.272010 0.114630 11.00000 0.03610 0.02970 = 0.02960 -0.00050 -0.00880 0.00420 N1 3 0.050780 0.241330 0.199430 11.00000 0.02760 0.01840 = 0.01600 0.00000 -0.00020 -0.00030 O1 4 0.073170 0.191120 0.696410 11.00000 0.03720 0.03400 = 0.01620 0.00360 -0.00080 -0.00250 O2 4 0.090930 0.013070 0.604730 11.00000 0.04220 0.02460 = 0.02170 0.00530 0.00240 0.00220 O3 4 0.091090 0.469000 0.241440 11.00000 0.03700 0.01730 = 0.02060 0.00080 0.00140 -0.00110 H1A 2 -0.064700 0.002300 0.701600 11.00000 0.03300 H1B 2 0.168500 -0.008600 0.714300 11.00000 0.03300 H3 2 0.069700 0.466300 0.644600 11.00000 0.03000 H4 2 0.080300 0.524000 0.513900 11.00000 0.02700 H6 2 0.091300 0.100200 0.457100 11.00000 0.02300 H8 2 0.105100 0.464000 0.383800 11.00000 0.02300 H9 2 0.031600 0.181600 0.340000 11.00000 0.02300 H11A 2 0.138700 0.205100 0.092400 11.00000 0.03000 H11B 2 0.131000 0.371400 0.114300 11.00000 0.03000 H12 2 -0.136500 0.316300 0.028900 11.00000 0.03200 H13A 2 -0.312000 0.247300 0.167100 11.00000 0.03800 H13B 2 -0.424200 0.282400 0.086200 11.00000 0.03800 H1N 2 0.017000 0.148200 0.212400 11.00000 0.03500 HKLF 4 END