TITL 01src873 in C2/c CELL 0.71073 26.7983 6.0907 12.6373 90.000 108.968 90.000 ZERR 8.00 0.0023 0.0006 0.0015 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H B FE O UNIT 76 72 8 8 32 SHEL 7 0.84 ACTA TEMP -153 SIZE 0.15 0.15 0.02 OMIT -5 5 1 OMIT 2 4 1 OMIT -8 6 2 FMAP 2 PLAN 10 L.S. 4 WGHT 0.028300 3.923900 FVAR 0.47625 C1 1 0.200653 0.507916 0.071205 11.00000 0.05458 0.04356 = 0.02226 0.00245 0.00004 -0.02685 AFIX 43 H1 2 0.208093 0.586522 0.013141 11.00000 -1.20000 AFIX 0 C2 1 0.223192 0.307441 0.117471 11.00000 0.02430 0.05231 = 0.03558 -0.01026 0.00563 -0.00248 AFIX 43 H2 2 0.249047 0.227526 0.096833 11.00000 -1.20000 AFIX 0 C3 1 0.201261 0.245683 0.198609 11.00000 0.03180 0.04041 = 0.02058 -0.00045 -0.00208 -0.00548 AFIX 43 H3 2 0.209238 0.115793 0.242529 11.00000 -1.20000 AFIX 0 C4 1 0.165350 0.408452 0.204277 11.00000 0.03216 0.05233 = 0.02480 -0.01853 0.00741 -0.00288 AFIX 43 H4 2 0.144708 0.408199 0.252798 11.00000 -1.20000 AFIX 0 C5 1 0.165095 0.571371 0.126274 11.00000 0.04414 0.03112 = 0.03725 -0.01008 -0.01393 0.00793 AFIX 43 H5 2 0.144540 0.701795 0.112873 11.00000 -1.20000 AFIX 0 C6 1 0.141848 0.159441 -0.083146 11.00000 0.02685 0.02458 = 0.03050 -0.00204 0.00828 -0.00505 C7 1 0.095492 0.091476 0.062400 11.00000 0.03159 0.02795 = 0.02115 0.00247 0.00697 0.00507 C9 1 0.045362 0.754533 -0.185364 11.00000 0.03420 0.01901 = 0.02230 0.00325 0.00223 0.00082 AFIX 23 H9A 2 0.057835 0.838748 -0.238928 11.00000 -1.20000 H9B 2 0.032511 0.860592 -0.140744 11.00000 -1.20000 AFIX 0 C10 1 0.000000 0.604483 -0.250000 10.50000 0.02844 0.02320 = 0.01808 0.00000 0.00680 0.00000 C11 1 -0.014974 0.465620 -0.165674 11.00000 0.02207 0.03345 = 0.02032 0.00474 0.00390 0.00412 AFIX 23 H11A 2 -0.030618 0.560670 -0.121192 11.00000 -1.20000 H11B 2 -0.041925 0.356696 -0.205695 11.00000 -1.20000 AFIX 0 B1 3 0.079459 0.438722 -0.064556 11.00000 0.03465 0.02922 = 0.01574 -0.00357 0.01156 0.00059 FE1 4 0.141492 0.274742 0.042078 11.00000 0.02673 0.02886 = 0.02017 -0.00110 0.00567 0.00051 O1 5 0.143068 0.089186 -0.166793 11.00000 0.04095 0.04329 = 0.03066 -0.01309 0.01692 -0.01074 O2 5 0.065362 -0.028195 0.078163 11.00000 0.03999 0.03610 = 0.02619 0.00288 0.01162 -0.00049 O3 5 0.088866 0.630174 -0.111607 11.00000 0.02637 0.03040 = 0.02126 0.00315 0.00237 -0.00236 O4 5 0.030000 0.353168 -0.091879 11.00000 0.02555 0.03275 = 0.02448 0.00671 0.00598 -0.00073 HKLF 4 REM 01src873 in C2/c REM R1 = 0.0427 for 1224 Fo > 4sig(Fo) and 0.0732 for all 1649 data REM 141 parameters refined using 0 restraints END WGHT 0.0258 3.9367 REM Highest difference peak 0.474, deepest hole -0.412, 1-sigma level 0.099 Q1 1 0.0788 0.7749 -0.1242 11.00000 0.05 0.47 Q2 1 0.2312 0.7771 0.0387 11.00000 0.05 0.39 Q3 1 0.1036 0.3611 -0.0286 11.00000 0.05 0.37 Q4 1 0.1012 0.4308 0.0643 11.00000 0.05 0.34 Q5 1 0.0573 0.8751 -0.2911 11.00000 0.05 0.34 Q6 1 0.2278 0.7901 -0.0315 11.00000 0.05 0.33 Q7 1 0.2541 0.3721 0.1710 11.00000 0.05 0.33 Q8 1 0.2210 0.8210 -0.0630 11.00000 0.05 0.31 Q9 1 0.1561 0.5083 0.3423 11.00000 0.05 0.30 Q10 1 -0.0015 0.8487 -0.1025 11.00000 0.05 0.30