TITL 2007src0831 in P2(1)/n CELL 0.71073 7.8204 19.1689 11.3839 90.000 100.727 90.000 ZERR 4.00 0.0002 0.0006 0.0003 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O FE CL UNIT 68 80 4 12 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 5 EQIV $1 x+0.5, -y+0.5, z-0.5 HTAB N1 O3_$1 HTAB O2 O1 SIZE 0.08 0.18 0.28 ACTA HTAB 2.00000 BOND $H L.S. 10 TEMP -153.00 WGHT 0.050700 1.282300 FVAR 0.58000 C1 1 0.280237 0.274961 0.402826 11.00000 0.01881 0.01691 = 0.01893 0.00177 0.00393 0.00110 C2 1 0.264049 0.235683 0.293786 11.00000 0.02318 0.02007 = 0.01760 0.00238 0.00051 0.00016 AFIX 43 H2 2 0.320611 0.246083 0.228908 11.00000 -1.20000 AFIX 0 C3 1 0.150141 0.179064 0.299026 11.00000 0.02414 0.02276 = 0.02642 -0.00090 -0.00258 -0.00246 AFIX 43 H3 2 0.116707 0.145448 0.237737 11.00000 -1.20000 AFIX 0 C4 1 0.093595 0.180402 0.410462 11.00000 0.02027 0.02217 = 0.03097 0.00484 0.00415 -0.00108 AFIX 43 H4 2 0.016895 0.147910 0.436580 11.00000 -1.20000 AFIX 0 C5 1 0.172700 0.239507 0.476811 11.00000 0.01783 0.02005 = 0.02324 0.00403 0.00566 0.00149 C6 1 0.619353 0.175824 0.518555 11.00000 0.01973 0.03128 = 0.02553 0.00570 -0.00089 0.00061 AFIX 43 H6 2 0.692896 0.215433 0.535141 11.00000 -1.20000 AFIX 0 C7 1 0.593212 0.135644 0.411894 11.00000 0.02636 0.03202 = 0.02553 0.00629 0.00958 0.01116 AFIX 43 H7 2 0.645590 0.143920 0.344294 11.00000 -1.20000 AFIX 0 C8 1 0.475594 0.081139 0.423800 11.00000 0.03494 0.02240 = 0.02933 0.00091 0.00658 0.01005 AFIX 43 H8 2 0.436078 0.046202 0.365909 11.00000 -1.20000 AFIX 0 C9 1 0.426765 0.087815 0.537831 11.00000 0.02896 0.02174 = 0.02959 0.00823 0.01010 0.00530 AFIX 43 H9 2 0.348427 0.058320 0.569065 11.00000 -1.20000 AFIX 0 C10 1 0.515592 0.146148 0.596333 11.00000 0.02595 0.02888 = 0.02036 0.00407 0.00224 0.00565 AFIX 43 H10 2 0.507495 0.162629 0.673809 11.00000 -1.20000 AFIX 0 C11 1 0.380673 0.339932 0.430236 11.00000 0.02232 0.01644 = 0.01965 0.00040 0.00550 0.00186 C12 1 0.571327 0.428102 0.365548 11.00000 0.02606 0.01564 = 0.02412 -0.00021 0.00755 -0.00130 AFIX 13 H12 2 0.589706 0.440786 0.452198 11.00000 -1.20000 AFIX 0 C13 1 0.460629 0.485565 0.296759 11.00000 0.03363 0.02072 = 0.03846 -0.00115 0.00849 0.00341 AFIX 23 H13A 2 0.515925 0.531263 0.319601 11.00000 -1.20000 H13B 2 0.344650 0.485662 0.319808 11.00000 -1.20000 AFIX 0 C14 1 0.750876 0.418590 0.333583 11.00000 0.02789 0.02379 = 0.03115 0.00134 0.01005 0.00052 AFIX 13 H14 2 0.735365 0.400021 0.250180 11.00000 -1.20000 AFIX 0 C15 1 0.848320 0.488302 0.338257 11.00000 0.03008 0.03662 = 0.04076 0.00021 0.00895 -0.01237 AFIX 137 H15A 2 0.788249 0.519181 0.275228 11.00000 -1.50000 H15B 2 0.967472 0.480031 0.326125 11.00000 -1.50000 H15C 2 0.851479 0.510222 0.416405 11.00000 -1.50000 AFIX 0 C16 1 0.856669 0.365872 0.417472 11.00000 0.03082 0.04202 = 0.05882 0.01472 0.00702 0.00963 AFIX 137 H16A 2 0.859554 0.380025 0.500540 11.00000 -1.50000 H16B 2 0.975645 0.364005 0.401830 11.00000 -1.50000 H16C 2 0.802822 0.319694 0.403980 11.00000 -1.50000 AFIX 0 C17 1 0.144097 0.252803 0.600067 11.00000 0.02537 0.02578 = 0.02850 0.00640 0.01144 0.00833 N1 3 0.475033 0.361821 0.351420 11.00000 0.02811 0.01631 = 0.02302 -0.00421 0.01103 -0.00388 AFIX 43 H1 2 0.479958 0.335679 0.288592 11.00000 -1.20000 AFIX 0 O1 4 0.373831 0.375062 0.522282 11.00000 0.03773 0.02581 = 0.02550 -0.00895 0.01618 -0.00745 O2 4 0.213283 0.308359 0.657067 11.00000 0.04119 0.03826 = 0.02547 -0.00330 0.01853 -0.00498 AFIX 147 H2A 2 0.268892 0.330813 0.613124 11.00000 -1.50000 AFIX 0 O3 4 0.054368 0.212451 0.646137 11.00000 0.03679 0.03284 = 0.03710 0.01069 0.02358 0.00369 FE1 5 0.360770 0.175629 0.438889 11.00000 0.01906 0.01510 = 0.01765 0.00121 0.00449 0.00148 CL1 6 0.433660 0.475315 0.138167 11.00000 0.05071 0.03672 = 0.03893 0.00744 -0.00538 0.00364 HKLF 4 REM 2007src0831 in P2(1)/n REM R1 = 0.0437 for 2972 Fo > 4sig(Fo) and 0.0630 for all 3834 data REM 211 parameters refined using 0 restraints END WGHT 0.0506 1.2879 REM Highest difference peak 0.524, deepest hole -0.560, 1-sigma level 0.139 Q1 1 0.2762 0.4958 0.3237 11.00000 0.05 0.52 Q2 1 0.8017 0.2279 0.4260 11.00000 0.05 0.48 Q3 1 1.0167 0.3213 0.3230 11.00000 0.05 0.42 Q4 1 0.7091 0.3185 0.4785 11.00000 0.05 0.42 Q5 1 0.8180 0.3846 0.5450 11.00000 0.05 0.41