TITL 2009src0154 in Pbca CELL 0.71073 17.4825 7.3420 23.1152 90.000 90.000 90.000 ZERR 8.00 0.0005 0.0002 0.0007 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H FE N O UNIT 160 136 8 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.01 0.02 0.26 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.000000 24.755499 FVAR 0.24917 C1 1 0.323330 0.112829 0.651092 11.00000 0.02043 0.02770 = 0.01491 0.00362 -0.00088 0.00120 AFIX 137 H1A 2 0.378317 0.101306 0.658473 11.00000 -1.50000 H1B 2 0.298485 -0.005274 0.657189 11.00000 -1.50000 H1C 2 0.301382 0.202869 0.677625 11.00000 -1.50000 AFIX 0 C2 1 0.239184 0.192641 0.566791 11.00000 0.01750 0.01242 = 0.01105 -0.00161 0.00069 0.00152 C3 1 0.168221 0.157873 0.590490 11.00000 0.02544 0.01498 = 0.01532 -0.00137 0.00647 0.00262 AFIX 43 H3 2 0.163576 0.106299 0.628019 11.00000 -1.20000 AFIX 0 C4 1 0.103501 0.200423 0.557910 11.00000 0.01388 0.02331 = 0.02131 -0.00394 0.00272 0.00007 AFIX 43 H4 2 0.054161 0.174890 0.573100 11.00000 -1.20000 AFIX 0 C5 1 0.110159 0.279657 0.503531 11.00000 0.01963 0.02693 = 0.01681 -0.00356 -0.00094 -0.00115 AFIX 43 H5 2 0.065511 0.311838 0.482452 11.00000 -1.20000 AFIX 0 C6 1 0.182709 0.312195 0.479713 11.00000 0.01864 0.01584 = 0.01924 0.00170 0.00174 0.00450 AFIX 43 H6 2 0.187236 0.366853 0.442619 11.00000 -1.20000 AFIX 0 C7 1 0.247474 0.264579 0.510322 11.00000 0.01711 0.01202 = 0.01467 -0.00115 0.00069 -0.00231 C8 1 0.330283 0.286433 0.500465 11.00000 0.01714 0.01023 = 0.01353 0.00120 -0.00014 0.00231 C9 1 0.368185 0.233598 0.556150 11.00000 0.02146 0.01130 = 0.01564 -0.00111 -0.00316 0.00490 C10 1 0.374140 0.342252 0.456517 11.00000 0.01779 0.01222 = 0.01760 -0.00515 -0.00366 0.00119 AFIX 43 H10 2 0.427001 0.355604 0.465046 11.00000 -1.20000 AFIX 0 C11 1 0.352026 0.385183 0.397618 11.00000 0.01527 0.01215 = 0.01258 -0.00457 0.00739 0.00242 C12 1 0.291777 0.309636 0.363929 11.00000 0.01188 0.01603 = 0.01648 -0.00145 0.00398 0.00084 AFIX 43 H12 2 0.255960 0.221136 0.376779 11.00000 -1.20000 AFIX 0 C13 1 0.294130 0.388973 0.307629 11.00000 0.01816 0.02155 = 0.01330 -0.00035 0.00179 0.01066 AFIX 43 H13 2 0.259805 0.363131 0.276844 11.00000 -1.20000 AFIX 0 C14 1 0.356104 0.512528 0.305304 11.00000 0.02689 0.01610 = 0.01810 0.00206 0.00223 0.00682 AFIX 43 H14 2 0.370282 0.584861 0.272958 11.00000 -1.20000 AFIX 0 C15 1 0.393313 0.509367 0.359748 11.00000 0.01748 0.01610 = 0.01985 -0.00332 0.00706 -0.00056 AFIX 43 H15 2 0.437709 0.576890 0.369831 11.00000 -1.20000 AFIX 0 C16 1 0.404736 -0.021413 0.321565 11.00000 0.02339 0.00800 = 0.02041 -0.00075 0.00553 0.00203 AFIX 43 H16 2 0.370161 -0.107132 0.337813 11.00000 -1.20000 AFIX 0 C17 1 0.401222 0.051284 0.264798 11.00000 0.01189 0.02344 = 0.02073 -0.00995 0.00515 0.00121 AFIX 43 H17 2 0.364066 0.021950 0.236293 11.00000 -1.20000 AFIX 0 C18 1 0.462993 0.175855 0.257875 11.00000 0.02042 0.01826 = 0.01536 -0.00032 0.00656 0.00443 AFIX 43 H18 2 0.474140 0.244446 0.224061 11.00000 -1.20000 AFIX 0 C19 1 0.504998 0.179406 0.310484 11.00000 0.01372 0.01686 = 0.02346 -0.00429 0.00303 0.00354 AFIX 43 H19 2 0.549150 0.251064 0.317965 11.00000 -1.20000 AFIX 0 C20 1 0.469518 0.057000 0.350103 11.00000 0.01590 0.01983 = 0.01893 0.00065 -0.00237 0.00748 AFIX 43 H20 2 0.485885 0.031988 0.388480 11.00000 -1.20000 AFIX 0 FE1 3 0.393685 0.255553 0.324640 11.00000 0.01276 0.01247 = 0.01312 -0.00007 0.00185 0.00091 N1 4 0.311260 0.171128 0.592165 11.00000 0.01659 0.02131 = 0.01017 -0.00101 -0.00068 -0.00219 O9 5 0.436157 0.238092 0.568741 11.00000 0.01485 0.02625 = 0.02023 -0.00045 -0.00320 0.00755 HKLF 4 1.0 0.00 1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 REM 2009src0154 in Pbca REM R1 = 0.0871 for 2262 Fo > 4sig(Fo) and 0.1399 for all 3408 data REM 209 parameters refined using 0 restraints END WGHT 0.0000 24.7192 REM Highest difference peak 0.599, deepest hole -0.596, 1-sigma level 0.133 Q1 1 0.2014 0.2404 0.5835 11.00000 0.05 0.60 Q2 1 0.3444 0.2627 0.5301 11.00000 0.05 0.59 Q3 1 0.4597 0.5522 0.3804 11.00000 0.05 0.55 Q4 1 0.0620 0.0461 0.6221 11.00000 0.05 0.54 Q5 1 0.6164 0.0983 0.3076 11.00000 0.05 0.50 Q6 1 0.2528 0.3234 0.2527 11.00000 0.05 0.49 Q7 1 0.0558 -0.0128 0.5816 11.00000 0.05 0.49 Q8 1 0.4299 0.1935 0.4807 11.00000 0.05 0.49 Q9 1 0.4371 0.1124 0.3310 11.00000 0.05 0.48 Q10 1 0.2013 0.4550 0.4898 11.00000 0.05 0.48