TITL 2009src0245p21c in P2(1)/c CELL 0.71073 24.2668 6.9038 23.7477 90.000 93.232 90.000 ZERR 8.00 0.0009 0.0002 0.0009 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI CL UNIT 128 168 32 56 8 8 MERG 2 OMIT -3.00 55.00 OMIT 4 0 -8 OMIT 1 0 -24 OMIT 2 -1 11 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.17 0.31 0.39 ACTA HTAB O91 Cl1 HTAB O92 Cl2 BOND $H L.S. 8 TEMP -153.00 WGHT 0.030400 14.980700 BASF 0.50273 FVAR 0.24823 MOLE 1 C2 1 -0.042448 0.415141 0.232305 11.00000 0.02269 0.01932 = 0.01555 -0.00400 -0.00123 0.00165 AFIX 43 H2 2 -0.019267 0.385332 0.264720 11.00000 -1.20000 AFIX 0 C3 1 -0.097396 0.447267 0.238068 11.00000 0.02213 0.01852 = 0.01939 -0.00249 0.00510 -0.00302 C4 1 -0.130021 0.493773 0.189320 11.00000 0.01569 0.02879 = 0.01172 -0.00246 -0.00006 0.00191 AFIX 43 H4 2 -0.168217 0.520153 0.191905 11.00000 -1.20000 AFIX 0 C5 1 -0.106956 0.501336 0.137824 11.00000 0.01031 0.01723 = 0.02110 -0.00256 0.00232 0.00004 C6 1 -0.050154 0.463940 0.131908 11.00000 0.01499 0.01329 = 0.00883 -0.00097 0.00376 -0.00349 C7 1 0.038005 0.380670 0.173440 11.00000 0.01046 0.02842 = 0.01872 0.00182 -0.00069 0.00047 AFIX 23 H7A 2 0.045966 0.244059 0.183628 11.00000 -1.20000 H7B 2 0.062041 0.465007 0.197965 11.00000 -1.20000 AFIX 0 C8 1 -0.122466 0.432231 0.294130 11.00000 0.02854 0.03861 = 0.02096 -0.00756 0.00314 0.00101 AFIX 137 H8A 2 -0.093075 0.426778 0.324131 11.00000 -1.50000 H8B 2 -0.144922 0.314432 0.295134 11.00000 -1.50000 H8C 2 -0.145799 0.545649 0.299796 11.00000 -1.50000 AFIX 0 C9 1 0.071217 0.667793 0.073291 11.00000 0.01554 0.01576 = 0.02394 -0.00118 0.00188 -0.00176 AFIX 137 H9A 2 0.068790 0.672006 0.031977 11.00000 -1.50000 H9B 2 0.109141 0.696344 0.087183 11.00000 -1.50000 H9C 2 0.046144 0.764321 0.088006 11.00000 -1.50000 AFIX 0 C22 1 0.117687 0.052231 -0.010826 11.00000 0.01331 0.01661 = 0.02672 -0.00220 -0.00207 -0.00052 AFIX 43 H22 2 0.089350 0.011097 -0.037388 11.00000 -1.20000 AFIX 0 C23 1 0.171520 0.004228 -0.019533 11.00000 0.02019 0.01165 = 0.02303 0.00207 0.00201 -0.00159 C24 1 0.211236 0.064409 0.021603 11.00000 0.01840 0.01218 = 0.02638 0.00449 0.00256 -0.00022 AFIX 43 H24 2 0.248946 0.034606 0.017063 11.00000 -1.20000 AFIX 0 C25 1 0.197182 0.165390 0.068362 11.00000 0.01469 0.01394 = 0.02131 0.00355 -0.00727 -0.00513 C26 1 0.141658 0.222433 0.074794 11.00000 0.01644 0.01264 = 0.01787 0.00488 0.00093 -0.00481 C27 1 0.046723 0.226100 0.042353 11.00000 0.00778 0.02665 = 0.01506 0.00514 0.00072 0.00463 AFIX 23 H27A 2 0.023489 0.118428 0.055023 11.00000 -1.20000 H27B 2 0.030111 0.277018 0.006302 11.00000 -1.20000 AFIX 0 C28 1 0.187059 -0.102847 -0.071579 11.00000 0.02023 0.02358 = 0.04469 -0.01000 0.00586 0.00443 AFIX 137 H28A 2 0.153780 -0.128829 -0.095703 11.00000 -1.50000 H28B 2 0.204855 -0.225644 -0.060608 11.00000 -1.50000 H28C 2 0.212654 -0.023731 -0.092289 11.00000 -1.50000 AFIX 0 N1 3 -0.020380 0.425010 0.181183 11.00000 0.01680 0.01359 = 0.01841 -0.00189 0.00108 -0.00015 N5 3 -0.142775 0.552630 0.089126 11.00000 0.01183 0.01905 = 0.01886 -0.00164 0.00150 -0.00265 N21 3 0.103880 0.157170 0.034853 11.00000 0.00939 0.01124 = 0.02521 0.00388 -0.00016 -0.00281 N25 3 0.240034 0.221486 0.110359 11.00000 0.01257 0.02150 = 0.01978 0.00332 -0.00419 0.00078 O5A 4 -0.188135 0.624062 0.097130 11.00000 0.01207 0.04146 = 0.02847 0.00604 0.00104 0.00883 O5B 4 -0.126412 0.521676 0.041916 11.00000 0.01914 0.03648 = 0.01395 0.00516 0.00182 0.00059 O6 4 -0.024380 0.465335 0.086891 11.00000 0.01683 0.02036 = 0.00766 0.00123 -0.00026 0.00327 O25A 4 0.227275 0.250362 0.158693 11.00000 0.02124 0.04460 = 0.01821 -0.00209 0.00046 -0.00060 O25B 4 0.287364 0.234106 0.095236 11.00000 0.01199 0.03321 = 0.03212 0.00442 -0.00185 -0.00392 O26 4 0.124237 0.332848 0.112755 11.00000 0.01262 0.02058 = 0.02079 -0.00392 -0.00076 0.00038 SI1 5 0.051545 0.423799 0.097272 11.00000 0.01098 0.01715 = 0.01683 -0.00041 -0.00002 0.00046 CL1 6 0.045140 0.457455 0.357845 11.00000 0.02352 0.02346 = 0.02668 0.00186 -0.00232 0.00102 MOLE 2 C32 1 0.384729 0.953015 0.475088 11.00000 0.01954 0.01303 = 0.01733 0.00288 -0.00219 -0.00467 AFIX 43 H32 2 0.413294 0.987915 0.451276 11.00000 -1.20000 AFIX 0 C33 1 0.331509 1.013988 0.461454 11.00000 0.01631 0.01511 = 0.02074 -0.00105 0.00253 0.00159 C34 1 0.291917 0.965734 0.500093 11.00000 0.01499 0.01474 = 0.02174 -0.00314 -0.00371 -0.00072 AFIX 43 H34 2 0.255179 1.011550 0.493726 11.00000 -1.20000 AFIX 0 C35 1 0.304837 0.855175 0.546350 11.00000 0.00957 0.01029 = 0.02345 -0.00309 -0.00056 0.00177 C36 1 0.358904 0.783801 0.557111 11.00000 0.01638 0.01064 = 0.02068 -0.00649 0.00102 0.00061 C37 1 0.453619 0.770275 0.535143 11.00000 0.00873 0.01894 = 0.02047 0.00181 0.00000 -0.00184 AFIX 23 H37A 2 0.477747 0.875560 0.550502 11.00000 -1.20000 H37B 2 0.469652 0.718483 0.500802 11.00000 -1.20000 AFIX 0 C38 1 0.317187 1.121588 0.407934 11.00000 0.02506 0.01886 = 0.01992 0.00548 -0.00411 0.00024 AFIX 137 H38A 2 0.350794 1.144763 0.387917 11.00000 -1.50000 H38B 2 0.300162 1.245848 0.416769 11.00000 -1.50000 H38C 2 0.291222 1.044639 0.384059 11.00000 -1.50000 AFIX 0 C39 1 0.427508 0.326990 0.563574 11.00000 0.01850 0.02277 = 0.02069 -0.00340 0.00286 0.00079 AFIX 137 H39A 2 0.427082 0.324996 0.522289 11.00000 -1.50000 H39B 2 0.390592 0.296121 0.575728 11.00000 -1.50000 H39C 2 0.453966 0.230794 0.578964 11.00000 -1.50000 AFIX 0 C42 1 0.541203 0.576455 0.735645 11.00000 0.01911 0.02047 = 0.00843 -0.00409 0.00062 -0.00137 AFIX 43 H42 2 0.517763 0.607459 0.765070 11.00000 -1.20000 AFIX 0 C43 1 0.596736 0.543350 0.748852 11.00000 0.02120 0.02493 = 0.01602 0.00157 0.00232 -0.00413 C44 1 0.627923 0.494473 0.704091 11.00000 0.01618 0.01427 = 0.02347 0.00456 -0.00444 -0.00178 AFIX 43 H44 2 0.665915 0.465149 0.711301 11.00000 -1.20000 AFIX 0 C45 1 0.606169 0.486760 0.649901 11.00000 0.01757 0.01342 = 0.01395 -0.00024 0.00476 0.00088 C46 1 0.549712 0.525714 0.636520 11.00000 0.01996 0.00972 = 0.01214 0.00033 0.00346 0.00099 C47 1 0.460884 0.611376 0.667540 11.00000 0.01226 0.02476 = 0.01631 -0.00190 0.00392 0.00698 AFIX 23 H47A 2 0.452953 0.747695 0.677177 11.00000 -1.20000 H47B 2 0.436674 0.526284 0.688858 11.00000 -1.20000 AFIX 0 C48 1 0.620532 0.557159 0.808048 11.00000 0.02766 0.04626 = 0.01712 0.00264 -0.00570 -0.00642 AFIX 137 H48A 2 0.645565 0.668452 0.811470 11.00000 -1.50000 H48B 2 0.640993 0.438321 0.817810 11.00000 -1.50000 H48C 2 0.590666 0.573772 0.833735 11.00000 -1.50000 AFIX 0 N31 3 0.397190 0.845157 0.521358 11.00000 0.00842 0.01932 = 0.01101 0.00040 0.00287 0.00001 N35 3 0.261340 0.812729 0.584851 11.00000 0.01554 0.01703 = 0.02607 -0.00591 0.00203 0.00154 N41 3 0.519405 0.565888 0.682036 11.00000 0.01372 0.01340 = 0.00851 0.00049 0.00083 -0.00055 N45 3 0.641876 0.432952 0.604902 11.00000 0.01359 0.01455 = 0.02426 -0.00558 0.00347 -0.00773 O35A 4 0.214343 0.871340 0.571009 11.00000 0.01052 0.03209 = 0.03776 0.00430 0.00481 0.00560 O35B 4 0.272644 0.720853 0.627539 11.00000 0.01887 0.05267 = 0.03123 0.01619 0.00782 0.01044 O36 4 0.375667 0.665931 0.596232 11.00000 0.01349 0.02448 = 0.01682 0.00063 0.00097 0.00084 O45A 4 0.627533 0.468945 0.555604 11.00000 0.01986 0.03468 = 0.01136 -0.00354 -0.00030 -0.00217 O45B 4 0.686644 0.357805 0.619339 11.00000 0.01330 0.03705 = 0.03234 0.00038 0.00117 0.01113 O46 4 0.524156 0.526398 0.588265 11.00000 0.01137 0.01822 = 0.01438 -0.00082 0.00003 0.00134 SI2 5 0.448077 0.570872 0.589540 11.00000 0.01152 0.01686 = 0.01179 -0.00153 0.00005 0.00222 CL2 6 0.457720 0.963820 0.354193 11.00000 0.02235 0.02611 = 0.02128 0.00158 0.00310 -0.00239 MOLE 3 C91 1 0.190980 0.485432 0.280747 11.00000 0.05993 0.05839 = 0.03793 0.00496 0.00249 0.00471 AFIX 137 H91A 2 0.195284 0.612934 0.298595 11.00000 -1.50000 H91B 2 0.211166 0.482755 0.246157 11.00000 -1.50000 H91C 2 0.205712 0.385521 0.306763 11.00000 -1.50000 AFIX 0 O91 4 0.137065 0.451186 0.267997 11.00000 0.04598 0.10644 = 0.03784 0.00349 -0.00054 -0.01645 AFIX 147 H91 2 0.118552 0.484915 0.295184 11.00000 -1.50000 AFIX 0 MOLE 4 C92 1 0.312176 0.991744 0.258488 11.00000 0.05845 0.05460 = 0.04532 0.00259 -0.00588 0.00036 AFIX 137 H92A 2 0.297059 0.892682 0.282831 11.00000 -1.50000 H92B 2 0.293044 0.986115 0.221063 11.00000 -1.50000 H92C 2 0.306936 1.120055 0.275007 11.00000 -1.50000 AFIX 0 O92 4 0.366288 0.959376 0.253776 11.00000 0.04803 0.14545 = 0.03283 0.01861 0.00146 0.01373 AFIX 147 H92 2 0.382874 0.968578 0.285678 11.00000 -1.50000 HKLF 5 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2009src0245p21c in P2(1)/c REM R1 = 0.0702 for 5961 Fo > 4sig(Fo) and 0.1152 for all 8358 data REM 534 parameters refined using 0 restraints END WGHT 0.0304 14.9807 REM Highest difference peak 0.673, deepest hole -0.657, 1-sigma level 0.118 Q1 1 0.3595 1.1094 0.2696 11.00000 0.05 0.67 Q2 1 0.2517 0.3793 0.1687 11.00000 0.05 0.56 Q3 1 0.1493 0.5879 0.2883 11.00000 0.05 0.53 Q4 1 0.3092 0.8285 0.4507 11.00000 0.05 0.52 Q5 1 0.4496 0.5734 0.6401 11.00000 0.05 0.51 Q6 1 -0.1208 0.5486 0.1107 11.00000 0.05 0.47 Q7 1 0.3813 0.2551 0.5406 11.00000 0.05 0.47 Q8 1 0.4401 0.9206 0.4178 11.00000 0.05 0.47 Q9 1 0.0185 0.5881 0.3404 11.00000 0.05 0.45 Q10 1 0.4684 0.4343 0.7611 11.00000 0.05 0.44