TITL 01SRC105 in Iba2 CELL 0.71073 9.2463 33.4610 7.2285 90.000 90.000 90.000 ZERR 8.00 0.0018 0.0067 0.0014 0.000 0.000 0.000 LATT -2 SYMM - X, - Y, Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, Z SFAC C H N O UNIT 112 104 8 8 MERG 2 OMIT -3.00 55.00 OMIT 0 12 6 FMAP 2 PLAN 10 SIZE 0.08 0.30 0.60 ACTA BOND L.S. 4 TEMP -123.00 WGHT 0.096900 EXTI 0.028965 FVAR 0.60487 MOLE 1 C1 1 0.814424 0.537397 1.578780 11.00000 0.07241 0.02480 = 0.04106 0.00882 -0.00555 -0.00110 AFIX 137 H1A 2 0.820122 0.564236 1.632555 11.00000 -1.50000 H1B 2 0.909528 0.529696 1.530713 11.00000 -1.50000 H1C 2 0.784272 0.518317 1.674133 11.00000 -1.50000 AFIX 0 C2 1 0.734827 0.563618 1.289263 11.00000 0.04106 0.01671 = 0.02923 -0.00082 0.00622 0.00257 C3 1 0.848134 0.590834 1.282690 11.00000 0.03909 0.02200 = 0.02660 -0.00274 0.00091 0.00148 AFIX 43 H3 2 0.916779 0.592098 1.380302 11.00000 -1.20000 AFIX 0 C4 1 0.859563 0.616260 1.130670 11.00000 0.03458 0.01832 = 0.02994 -0.00345 0.00328 -0.00164 AFIX 43 H4 2 0.936616 0.635023 1.126986 11.00000 -1.20000 AFIX 0 C5 1 0.762621 0.615134 0.984906 11.00000 0.03130 0.01784 = 0.03014 -0.00400 0.00467 -0.00025 C6 1 0.649126 0.587046 0.995244 11.00000 0.03393 0.02425 = 0.03324 -0.00415 -0.00011 -0.00244 AFIX 43 H6 2 0.580412 0.585604 0.897764 11.00000 -1.20000 AFIX 0 C7 1 0.636359 0.561690 1.144359 11.00000 0.03692 0.02105 = 0.03717 -0.00294 0.00569 -0.00633 AFIX 43 H7 2 0.559804 0.542772 1.148185 11.00000 -1.20000 AFIX 0 C8 1 0.782734 0.642310 0.828896 11.00000 0.03091 0.01741 = 0.03089 -0.00141 0.00408 -0.00029 AFIX 43 H8 2 0.862569 0.660093 0.837113 11.00000 -1.20000 AFIX 0 C9 1 0.702531 0.645117 0.676654 11.00000 0.03057 0.02031 = 0.03170 -0.00410 0.00235 -0.00066 AFIX 43 H9 2 0.620401 0.628204 0.666354 11.00000 -1.20000 AFIX 0 C10 1 0.732902 0.672691 0.523601 11.00000 0.03311 0.01818 = 0.02804 -0.00621 0.00183 0.00538 C11 1 0.891155 0.715462 0.379144 11.00000 0.03682 0.02074 = 0.03506 0.00077 0.00392 0.00168 AFIX 43 H11 2 0.983548 0.727840 0.374485 11.00000 -1.20000 AFIX 0 C12 1 0.793654 0.724621 0.241668 11.00000 0.04784 0.02349 = 0.03163 0.00289 0.00281 0.00977 AFIX 43 H12 2 0.817886 0.742927 0.146112 11.00000 -1.20000 AFIX 0 C13 1 0.660316 0.706549 0.246514 11.00000 0.04664 0.03217 = 0.02985 -0.00157 -0.00771 0.01229 AFIX 43 H13 2 0.590376 0.712164 0.153816 11.00000 -1.20000 AFIX 0 C14 1 0.629089 0.680081 0.387939 11.00000 0.03458 0.02594 = 0.03466 -0.00630 -0.00275 0.00229 AFIX 43 H14 2 0.537844 0.667068 0.392604 11.00000 -1.20000 AFIX 0 N1 3 0.864526 0.690259 0.519125 11.00000 0.03464 0.02062 = 0.02969 0.00018 0.00142 0.00260 O1 4 0.711729 0.537312 1.431886 11.00000 0.05801 0.02528 = 0.03573 0.00491 0.00173 -0.00616 HKLF 4 1.0 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 REM 01SRC105 in Iba2 REM R1 = 0.0576 for 2017 Fo > 4sig(Fo) and 0.0722 for all 2481 data REM 147 parameters refined using 1 restraints END WGHT 0.0950 0.0000 REM Highest difference peak 0.209, deepest hole -0.273, 1-sigma level 0.053 Q1 1 0.5994 0.5397 1.4008 11.00000 0.05 0.21 Q2 1 0.7374 0.7187 0.2905 11.00000 0.05 0.19 Q3 1 0.6644 0.5664 1.2448 11.00000 0.05 0.18 Q4 1 0.8004 0.5354 1.4495 11.00000 0.05 0.17 Q5 1 0.6030 0.6408 0.6841 11.00000 0.05 0.17 Q6 1 0.8324 0.6095 1.0370 11.00000 0.05 0.17 Q7 1 0.6948 0.6451 0.8204 11.00000 0.05 0.16 Q8 1 0.7114 0.5609 1.2210 11.00000 0.05 0.16 Q9 1 0.7324 0.7193 0.5368 11.00000 0.05 0.16 Q10 1 0.7846 0.6390 0.7184 11.00000 0.05 0.16