TITL ssg0304 in P2(1)2(1)2(1) CELL 0.67100 7.5842 8.2124 32.3630 90.000 90.000 90.000 ZERR 8.00 0.0014 0.0016 0.0060 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 64 96 16 48 MERG 4 SHEL 7 0.77 FMAP 2 SIZE 0.01 0.01 0.01 ACTA HTAB O2 O31A HTAB N23 O3 HTAB N23 O2 HTAB O32 O1B EQIV_$1 x-1, y, z HTAB O1A O4A_$1 HTAB O34B O31A_$1 HTAB N41 O4A_$1 HTAB N41 O3_$1 EQIV_$2 -x+1, y-1/2, -z+1/2 HTAB O3 O4B_$2 EQIV_$3 x+1/2, -y+3/2, -z HTAB N21 O34A_$3 EQIV_$4 x-1/2, -y+3/2, -z HTAB O33 O31B_$4 HTAB N43 O31B_$4 PLAN 10 BOND $H L.S. 4 TEMP -153.00 WGHT 0.046500 FVAR 0.23064 MOLE 1 C1 1 0.060693 0.996394 0.168377 11.00000 0.01423 0.01758 = 0.02018 0.00180 -0.00064 0.00076 C2 1 0.259471 1.031106 0.169830 11.00000 0.01540 0.01945 = 0.01688 0.00299 -0.00037 -0.00036 AFIX 13 H2 2 0.278341 1.151367 0.167850 11.00000 -1.20000 AFIX 0 C3 1 0.345590 0.969187 0.209368 11.00000 0.01471 0.01883 = 0.01640 -0.00022 -0.00133 0.00020 AFIX 13 H3 2 0.279803 1.014237 0.233584 11.00000 -1.20000 AFIX 0 C4 1 0.537711 1.029657 0.211305 11.00000 0.01667 0.02249 = 0.01240 -0.00030 -0.00154 -0.00091 O1A 4 -0.019542 1.030134 0.203040 11.00000 0.01400 0.04079 = 0.02109 -0.00615 0.00168 -0.00320 AFIX 147 H1 2 -0.125751 1.001869 0.201383 11.00000 0.06315 AFIX 0 O1B 4 -0.010998 0.946649 0.137441 11.00000 0.01868 0.03727 = 0.01992 -0.00276 -0.00333 -0.00275 O2 4 0.347625 0.954607 0.136532 11.00000 0.01768 0.02581 = 0.01527 0.00029 -0.00029 0.00418 AFIX 147 H2O 2 0.304943 0.987562 0.114088 11.00000 -1.50000 AFIX 0 O3 4 0.327138 0.797988 0.209256 11.00000 0.02394 0.01846 = 0.01872 0.00275 -0.00470 -0.00392 AFIX 147 H3O 2 0.357047 0.760740 0.232391 11.00000 -1.50000 AFIX 0 O4A 4 0.660651 0.927680 0.205847 11.00000 0.01306 0.02483 = 0.02547 -0.00231 0.00038 0.00050 O4B 4 0.557218 1.177173 0.218496 11.00000 0.02389 0.01888 = 0.02527 -0.00167 -0.00550 -0.00286 MOLE 2 C22 1 0.203686 0.602985 0.103024 11.00000 0.02067 0.02744 = 0.02552 0.00388 0.00044 0.00305 AFIX 43 H22 2 0.258841 0.680019 0.085347 11.00000 -1.20000 AFIX 0 C24 1 0.102422 0.480013 0.158851 11.00000 0.02266 0.02090 = 0.02163 -0.00137 -0.00250 0.00251 C25 1 0.058001 0.389624 0.125548 11.00000 0.02539 0.02128 = 0.02384 0.00131 -0.00364 0.00082 AFIX 43 H25 2 -0.006221 0.290312 0.125819 11.00000 -1.20000 AFIX 0 C26 1 0.067201 0.455876 0.203725 11.00000 0.04764 0.03693 = 0.02052 0.00106 -0.00073 -0.00382 AFIX 137 H26A 2 -0.016824 0.366356 0.207357 11.00000 -1.50000 H26B 2 0.017586 0.555979 0.215409 11.00000 -1.50000 H26C 2 0.177672 0.429415 0.217926 11.00000 -1.50000 AFIX 0 N21 3 0.122768 0.467737 0.091256 11.00000 0.02929 0.02726 = 0.01731 -0.00284 -0.00353 0.00589 AFIX 43 H21 2 0.112244 0.433516 0.065606 11.00000 0.04146 AFIX 0 N23 3 0.193967 0.611655 0.143860 11.00000 0.02124 0.02224 = 0.02464 -0.00370 -0.00339 0.00059 AFIX 43 H23 2 0.239339 0.689965 0.159073 11.00000 0.04812 AFIX 0 MOLE 3 C31 1 0.246909 1.005955 0.018521 11.00000 0.01327 0.01674 = 0.01969 -0.00097 -0.00059 -0.00404 C32 1 0.056724 1.061912 0.023077 11.00000 0.01386 0.01965 = 0.01462 -0.00255 0.00173 -0.00054 AFIX 13 H32 2 0.034804 1.151731 0.002856 11.00000 -1.20000 AFIX 0 C33 1 -0.061060 0.917259 0.011646 11.00000 0.01352 0.01784 = 0.01467 -0.00042 -0.00084 0.00027 AFIX 13 H33 2 -0.035640 0.883789 -0.017459 11.00000 -1.20000 AFIX 0 C34 1 -0.252477 0.973805 0.014725 11.00000 0.01416 0.01731 = 0.01420 -0.00175 -0.00202 -0.00146 O31A 4 0.339125 0.990042 0.050780 11.00000 0.01242 0.03410 = 0.01790 -0.00026 -0.00137 0.00015 O31B 4 0.297952 0.973973 -0.017406 11.00000 0.01431 0.02474 = 0.01669 -0.00282 0.00015 0.00111 O32 4 0.015209 1.119375 0.063199 11.00000 0.01841 0.02373 = 0.01988 -0.00681 0.00390 -0.00206 AFIX 147 H32O 2 0.011142 1.040468 0.079686 11.00000 -1.50000 AFIX 0 O33 4 -0.014585 0.789153 0.038548 11.00000 0.01657 0.01556 = 0.02519 0.00141 -0.00434 0.00021 AFIX 147 H33O 2 -0.058930 0.701739 0.029965 11.00000 -1.50000 AFIX 0 O34A 4 -0.305630 1.080190 -0.008547 11.00000 0.01636 0.02171 = 0.02098 0.00210 -0.00250 0.00098 O34B 4 -0.345747 0.901811 0.043147 11.00000 0.01300 0.02721 = 0.02232 0.00392 0.00072 0.00170 AFIX 147 H34 2 -0.448475 0.940045 0.043120 11.00000 0.08387 AFIX 0 MOLE 4 C42 1 -0.312299 0.692301 0.119538 11.00000 0.01862 0.02291 = 0.02149 0.00214 -0.00147 -0.00192 AFIX 43 H42 2 -0.277324 0.797136 0.110221 11.00000 -1.20000 AFIX 0 C44 1 -0.377864 0.429463 0.120539 11.00000 0.01459 0.02186 = 0.02528 -0.00080 0.00352 -0.00134 C45 1 -0.398197 0.489611 0.159274 11.00000 0.02175 0.02255 = 0.02177 0.00223 0.00179 0.00139 AFIX 43 H45 2 -0.434303 0.430266 0.183009 11.00000 -1.20000 AFIX 0 C46 1 -0.402788 0.264259 0.102749 11.00000 0.02835 0.02468 = 0.04008 -0.01089 0.00680 -0.00288 AFIX 137 H46A 2 -0.410325 0.184221 0.125140 11.00000 -1.50000 H46B 2 -0.302607 0.237743 0.084847 11.00000 -1.50000 H46C 2 -0.511871 0.261856 0.086529 11.00000 -1.50000 AFIX 0 N41 3 -0.356505 0.653688 0.157775 11.00000 0.02267 0.02103 = 0.02058 -0.00083 -0.00084 0.00180 AFIX 43 H41 2 -0.359053 0.721246 0.178873 11.00000 0.05049 AFIX 0 N43 3 -0.325143 0.559354 0.096338 11.00000 0.01820 0.02567 = 0.01739 -0.00063 0.00136 -0.00358 AFIX 43 H43 2 -0.303417 0.554694 0.069653 11.00000 0.03386 HKLF 4 REM ssg0304 in P2(1)2(1)2(1) REM R1 = 0.0316 for 2175 Fo > 4sig(Fo) and 0.0372 for all 2392 data REM 303 parameters refined using 0 restraints END WGHT 0.0540 0.0251 REM Highest difference peak 0.256, deepest hole -0.187, 1-sigma level 0.047 Q1 1 0.1510 1.0384 0.0201 11.00000 0.05 0.26 Q2 1 0.1633 1.0213 0.1706 11.00000 0.05 0.25 Q3 1 -0.1575 0.9434 0.0161 11.00000 0.05 0.24 Q4 1 0.0166 0.4734 0.1457 11.00000 0.05 0.21 Q5 1 -0.4093 1.0891 -0.0073 11.00000 0.05 0.18 Q6 1 -0.4504 0.4359 0.1383 11.00000 0.05 0.17 Q7 1 -0.5911 0.4398 0.1508 11.00000 0.05 0.17 Q8 1 0.4030 0.9525 -0.0051 11.00000 0.05 0.17 Q9 1 0.2920 0.9890 0.1870 11.00000 0.05 0.17 Q10 1 0.4430 0.9997 0.2068 11.00000 0.05 0.16