TITL MRB8 in P2(1)/c CELL 0.71073 17.120 11.372 15.011 90.00 92.44 90.00 ZERR 8.00 0.002 0.002 0.002 0.00 0.00 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC N H CL CO CD O UNIT 48 144 40 8 8 8 HKLF 4 1 0 0 1 0 -1 0 1 0 0 MERG 2 OMIT 4 L.S. 4 BOND 0.5 LIST 1 FMAP 2 PLAN 20 WGHT 0.000800 2 0 0.0000 FVAR 1.41947 0.00089 0.13818 0.09469 CD1 5 0.12203 0.18900 0.62076 11.00000 0.02411 0.02572 = 0.01937 -0.00116 -0.00083 0.00026 CD2 5 0.37305 -0.19025 0.38172 11.00000 0.02335 0.02481 = 0.02515 0.00018 0.00045 -0.00071 CO3 4 0.61530 -0.30541 0.63339 11.00000 0.01930 0.01803 = 0.01581 0.00110 0.00024 0.00097 CO4 4 0.12573 -0.31233 0.63272 11.00000 0.01999 0.01909 = 0.01559 -0.00032 0.00055 0.00239 CL13 3 0.51848 -0.11790 0.40029 11.00000 0.02521 0.03318 = 0.02423 0.00093 -0.00048 -0.00272 CL12 3 0.39560 -0.35638 0.50382 11.00000 0.03941 0.03070 = 0.02832 0.00541 -0.00620 -0.00224 CL11 3 0.39521 -0.33793 0.25712 11.00000 0.04757 0.02592 = 0.02859 0.00100 0.00967 0.00634 CL10 3 0.34684 -0.02608 0.26162 11.00000 0.03627 0.02578 = 0.03026 -0.00017 -0.00484 -0.00084 CL9 3 0.01678 0.35612 0.59622 11.00000 0.03197 0.03066 = 0.03847 0.00046 -0.00697 0.00349 CL8 3 0.22599 0.02429 0.63839 11.00000 0.03206 0.02873 = 0.04524 -0.00529 0.00004 0.00399 CL7 3 0.14564 0.24838 0.78749 11.00000 0.03371 0.06116 = 0.02304 -0.01025 0.00060 -0.00472 CL6 3 0.22844 0.33546 0.56902 11.00000 0.03284 0.02833 = 0.03814 0.00208 0.01364 0.00035 CL5 3 0.00652 0.04491 0.64909 11.00000 0.03063 0.03243 = 0.03390 -0.00474 0.00640 -0.00749 CL4 3 0.22537 -0.22054 0.39572 11.00000 0.02461 0.08220 = 0.02717 0.01160 0.00309 -0.00663 N12 1 0.10041 -0.18269 0.54899 11.00000 0.03260 0.02970 = 0.01788 0.00066 -0.00262 0.00592 AFIX 3 H12A 2 0.04869 -0.18236 0.53546 11.00000 31.00000 H12B 2 0.11440 -0.11371 0.57436 11.00000 31.00000 H12C 2 0.12665 -0.19295 0.49888 11.00000 31.00000 AFIX 0 O1 6 0.35597 -0.04423 0.49632 11.00000 0.03840 0.04129 = 0.03308 -0.00939 0.00837 -0.00761 AFIX 3 H1OB 2 0.31582 -0.04560 0.54091 11.00000 41.00000 H1OA 2 0.39922 -0.01540 0.54001 11.00000 41.00000 AFIX 0 N11 1 0.53858 -0.17767 0.62354 11.00000 0.02674 0.02048 = 0.02774 -0.00119 0.00243 0.00305 AFIX 3 H11A 2 0.48827 -0.20642 0.63922 11.00000 10.08000 H11B 2 0.53561 -0.14932 0.56325 11.00000 10.08000 H11C 2 0.55429 -0.11473 0.66299 11.00000 10.08000 AFIX 0 N10 1 0.14343 -0.41432 0.52960 11.00000 0.03582 0.02725 = 0.01108 -0.00698 -0.00033 0.00631 AFIX 3 H10A 2 0.09803 -0.44851 0.51165 11.00000 31.00000 H10B 2 0.16159 -0.37108 0.48473 11.00000 31.00000 H10C 2 0.17861 -0.47019 0.54532 11.00000 31.00000 AFIX 0 N9 1 0.69559 -0.19344 0.59499 11.00000 0.02721 0.02266 = 0.02513 0.00192 0.00297 -0.00375 AFIX 3 H9A 2 0.67384 -0.12227 0.58536 11.00000 31.00000 H9B 2 0.73387 -0.18772 0.63776 11.00000 31.00000 H9C 2 0.71576 -0.21968 0.54428 11.00000 31.00000 AFIX 0 N8 1 0.23841 -0.27079 0.63596 11.00000 0.02512 0.02875 = 0.04305 0.00123 -0.00488 -0.00126 AFIX 3 H8A 2 0.24574 -0.20814 0.60065 11.00000 31.00000 H8B 2 0.25417 -0.25312 0.69234 11.00000 31.00000 H8C 2 0.26637 -0.33203 0.61665 11.00000 31.00000 AFIX 0 N7 1 0.10731 -0.20506 0.73284 11.00000 0.06351 0.03820 = 0.01815 0.00039 -0.00166 0.01219 AFIX 3 H7A 2 0.05647 -0.20746 0.74572 11.00000 31.00000 H7B 2 0.13678 -0.22744 0.78095 11.00000 31.00000 H7C 2 0.12021 -0.13128 0.71752 11.00000 31.00000 AFIX 0 O2 6 0.09539 0.13583 0.46642 11.00000 0.05140 0.05771 = 0.02145 -0.00173 0.00558 -0.01754 AFIX 3 H2OA 2 0.14648 0.16321 0.43281 11.00000 41.00000 AFIX 0 N6 1 0.64106 -0.26214 0.75842 11.00000 0.03675 0.03511 = 0.01885 0.00207 0.00439 -0.00392 AFIX 3 H6A 2 0.61131 -0.20087 0.77403 11.00000 31.00000 H6B 2 0.63171 -0.32391 0.79390 11.00000 31.00000 H6C 2 0.69187 -0.24213 0.76445 11.00000 31.00000 AFIX 0 N5 1 0.01491 -0.35901 0.62866 11.00000 0.02059 0.03847 = 0.03691 0.00817 0.00404 -0.00224 AFIX 3 H5A 2 -0.01181 -0.32075 0.67556 11.00000 10.08000 H5B 2 0.01161 -0.44270 0.63597 11.00000 10.08000 H5C 2 -0.00897 -0.33712 0.57205 11.00000 10.08000 AFIX 0 N4 1 0.53165 -0.41186 0.67119 11.00000 0.01977 0.03705 = 0.03112 0.00140 -0.00039 -0.00630 AFIX 3 H4A 2 0.48638 -0.37180 0.67250 11.00000 31.00000 H4B 2 0.52624 -0.47192 0.63238 11.00000 31.00000 H4C 2 0.54419 -0.44019 0.72593 11.00000 31.00000 AFIX 0 N3 1 0.69423 -0.43430 0.64238 11.00000 0.02916 0.03546 = 0.03370 -0.00029 -0.00849 0.00790 AFIX 3 H3A 2 0.74102 -0.40618 0.62736 11.00000 31.00000 H3B 2 0.69771 -0.46146 0.69872 11.00000 31.00000 H3C 2 0.67976 -0.49319 0.60517 11.00000 31.00000 AFIX 0 N2 1 0.14904 -0.44224 0.71586 11.00000 0.02935 0.03005 = 0.02135 0.00577 -0.00126 0.00671 AFIX 3 H2A 2 0.10451 -0.48047 0.72715 11.00000 31.00000 H2B 2 0.18272 -0.49236 0.69141 11.00000 31.00000 H2C 2 0.17052 -0.41345 0.76710 11.00000 31.00000 AFIX 0 N1 1 0.59194 -0.35267 0.50864 11.00000 0.03312 0.02025 = 0.01978 0.00090 -0.00188 0.00596 AFIX 3 H1A 2 0.55439 -0.30591 0.48424 11.00000 31.00000 H1B 2 0.63551 -0.34613 0.47751 11.00000 31.00000 H1C 2 0.57542 -0.42780 0.50728 11.00000 31.00000 END Q1 1 0.1844 0.2737 0.6064 11.0000 0.05 Q2 1 0.5696 -0.1546 0.3679 11.0000 0.05 Q3 1 -0.0750 -0.0430 0.5651 11.0000 0.05 Q4 1 0.6001 -0.2219 0.3076 11.0000 0.05 Q5 1 0.4255 -0.2375 0.3736 11.0000 0.05 Q7 1 0.2823 -0.3065 0.5801 11.0000 0.05 Q8 1 0.0736 -0.2831 0.6465 11.0000 0.05 Q9 1 0.4997 -0.3329 0.1757 11.0000 0.05 Q11 1 0.0642 -0.1720 0.4942 11.0000 0.05 Q13 1 0.3071 0.0828 0.2424 11.0000 0.05 Q14 1 0.3236 -0.2621 0.4060 11.0000 0.05 Q16 1 0.1664 0.5147 0.3456 11.0000 0.05 Q17 1 0.1985 0.4960 0.4066 11.0000 0.05 Q18 1 0.0777 0.2039 0.6385 11.0000 0.05 Q19 1 0.0789 0.3012 0.6055 11.0000 0.05 Q20 1 0.1170 0.1823 0.8088 11.0000 0.05 Q21 1 0.4147 -0.1728 0.3487 11.0000 0.05 Q22 1 -0.0375 0.3705 0.5596 11.0000 0.05 Q23 1 0.2953 -0.0164 0.2644 11.0000 0.05 Q24 1 0.5135 -0.1281 0.2264 11.0000 0.05 END