TITL 04skc0008p-1 in P-1 CELL 0.71073 7.8263 9.6552 17.8962 101.635 94.082 92.688 ZERR 2.00 0.0015 0.0019 0.0016 0.010 0.011 0.011 LATT 1 SFAC C H N O BR UNIT 38 84 4 26 2 MERG 2 OMIT -3.00 55.00 OMIT -1 -1 1 OMIT -1 1 1 OMIT -1 2 4 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB O3 O4A HTAB O33 O34A EQIV_$1 x, y+1, z+1 HTAB O1A O34B_$1 EQIV_$2 -x+1, -y+2, -z+1 HTAB O2 Br1_$2 HTAB N41 O2_$2 HTAB N41 O1B_$2 EQIV_$3 -x, -y+1, -z+1 HTAB O3 O1W_$3 EQIV_$4 x-1, y, z HTAB O4B O1B_$4 HTAB O1W Br1_$4 EQIV_$5 x+1, y, z HTAB O31A O34A_$5 EQIV_$6 -x+2, -y+1, -z HTAB O32 O33_$6 HTAB O33 O31A_$6 EQIV_$7 -x+1, -y+1, -z+1 HTAB O1W Br1_$7 FMAP 2 PLAN 10 SIZE 0.08 0.10 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.049800 1.258900 FVAR 0.57169 MOLE 1 C1 1 0.340645 1.122434 0.725225 11.00000 0.01913 0.01350 = 0.01916 0.00014 0.00025 0.00151 C2 1 0.155660 1.114131 0.691277 11.00000 0.01459 0.01763 = 0.01384 0.00050 -0.00070 0.00202 AFIX 13 H2 2 0.103285 1.205615 0.710774 11.00000 -1.20000 AFIX 0 C3 1 0.055871 0.993987 0.716472 11.00000 0.01549 0.01793 = 0.01703 0.00082 0.00068 0.00408 AFIX 13 H3 2 0.069286 1.011380 0.773649 11.00000 -1.20000 AFIX 0 C4 1 -0.133731 0.989472 0.691681 11.00000 0.01793 0.01847 = 0.01566 0.00451 0.00180 0.00396 O1A 4 0.354926 1.169724 0.797465 11.00000 0.01556 0.03763 = 0.01730 -0.00470 -0.00294 0.00268 AFIX 147 H1 2 0.454878 1.159676 0.815134 11.00000 -1.50000 AFIX 0 O1B 4 0.457795 1.085140 0.684290 11.00000 0.01596 0.02732 = 0.01826 0.00090 0.00103 0.00405 O2 4 0.141962 1.085922 0.610554 11.00000 0.02051 0.02064 = 0.01391 0.00325 -0.00149 0.00046 AFIX 147 H2O 2 0.164293 1.161075 0.595352 11.00000 -1.50000 AFIX 0 O3 4 0.128248 0.865603 0.687846 11.00000 0.01859 0.01526 = 0.03237 0.00089 -0.00202 0.00213 AFIX 147 H3O 2 0.049958 0.804373 0.667409 11.00000 -1.50000 AFIX 0 O4A 4 -0.211992 0.885561 0.653969 11.00000 0.02053 0.02064 = 0.03548 0.00092 -0.00600 0.00043 O4B 4 -0.201943 1.110145 0.717575 11.00000 0.01356 0.02345 = 0.02757 -0.00425 -0.00001 0.00198 AFIX 147 H4B 2 -0.308035 1.101822 0.705143 11.00000 -1.50000 AFIX 0 MOLE 2 C22A 1 0.400191 0.404900 0.278408 11.00000 0.03559 0.02940 = 0.01868 0.00475 0.00681 0.00222 AFIX 23 H22A 2 0.321335 0.335076 0.294332 11.00000 -1.20000 H22B 2 0.506151 0.417208 0.313365 11.00000 -1.20000 AFIX 0 C22B 1 0.288472 0.318679 0.141507 11.00000 0.02740 0.03657 = 0.02284 0.01187 -0.00419 0.00391 AFIX 23 H22C 2 0.324699 0.281663 0.089728 11.00000 -1.20000 H22D 2 0.238285 0.410655 0.140716 11.00000 -1.20000 AFIX 0 C22C 1 0.529530 0.207419 0.199778 11.00000 0.02712 0.02305 = 0.03076 0.01064 0.00060 0.00639 AFIX 23 H22E 2 0.444713 0.139975 0.214019 11.00000 -1.20000 H22F 2 0.625569 0.226066 0.240291 11.00000 -1.20000 AFIX 0 C22D 1 0.566595 0.448116 0.170444 11.00000 0.03462 0.02512 = 0.02095 0.00589 0.00843 -0.00224 AFIX 23 H22G 2 0.586107 0.409278 0.116381 11.00000 -1.20000 H22H 2 0.509791 0.538047 0.172114 11.00000 -1.20000 AFIX 0 C23A 1 0.317236 0.544640 0.288075 11.00000 0.05588 0.03299 = 0.03529 0.00059 0.01996 0.01150 AFIX 137 H23A 2 0.400901 0.618625 0.280918 11.00000 -1.50000 H23B 2 0.277883 0.569157 0.339600 11.00000 -1.50000 H23C 2 0.219036 0.536914 0.249985 11.00000 -1.50000 AFIX 0 C23B 1 0.149941 0.216546 0.158123 11.00000 0.02542 0.06718 = 0.03828 0.02350 -0.00788 -0.00908 AFIX 137 H23D 2 0.196420 0.123724 0.157026 11.00000 -1.50000 H23E 2 0.052998 0.207111 0.119264 11.00000 -1.50000 H23F 2 0.110893 0.252809 0.208816 11.00000 -1.50000 AFIX 0 C23C 1 0.597725 0.138341 0.125039 11.00000 0.04467 0.02310 = 0.04438 0.00395 0.00989 0.00919 AFIX 137 H23G 2 0.503043 0.116181 0.084802 11.00000 -1.50000 H23H 2 0.650542 0.050810 0.131117 11.00000 -1.50000 H23I 2 0.683716 0.203337 0.110837 11.00000 -1.50000 AFIX 0 C23D 1 0.738919 0.480131 0.216404 11.00000 0.03886 0.03899 = 0.02873 0.00003 0.00354 -0.01804 AFIX 137 H23J 2 0.721715 0.522068 0.269731 11.00000 -1.50000 H23K 2 0.808905 0.546863 0.194888 11.00000 -1.50000 H23L 2 0.797700 0.392190 0.214348 11.00000 -1.50000 AFIX 0 N21 3 0.445920 0.344405 0.197731 11.00000 0.02304 0.02010 = 0.01599 0.00429 0.00087 0.00245 MOLE 3 C31 1 1.152177 0.252316 -0.063321 11.00000 0.01929 0.03201 = 0.01722 -0.00623 0.00193 0.00589 C32 1 0.968567 0.265372 -0.094112 11.00000 0.01974 0.03317 = 0.01964 -0.00170 0.00010 0.00283 AFIX 13 H32 2 0.940607 0.185719 -0.139235 11.00000 -1.20000 AFIX 0 C33 1 0.847671 0.246041 -0.034207 11.00000 0.02161 0.02653 = 0.01927 -0.00334 -0.00223 0.00157 AFIX 13 H33 2 0.863897 0.152271 -0.019967 11.00000 -1.20000 AFIX 0 C34 1 0.664927 0.248279 -0.068079 11.00000 0.01852 0.02990 = 0.01863 -0.00042 -0.00094 -0.00073 O31A 4 1.251754 0.366499 -0.059642 11.00000 0.01363 0.03111 = 0.02870 -0.00050 -0.00007 0.00546 AFIX 147 H31A 2 1.354604 0.348116 -0.052012 11.00000 -1.50000 AFIX 0 O31B 4 1.196378 0.146010 -0.043786 11.00000 0.02425 0.03041 = 0.03580 -0.00080 0.00453 0.00170 O32 4 0.939422 0.394008 -0.119103 11.00000 0.02703 0.03084 = 0.02906 0.00731 -0.00282 0.00109 AFIX 147 H32O 2 0.980738 0.463024 -0.085194 11.00000 -1.50000 AFIX 0 O33 4 0.882874 0.354767 0.031749 11.00000 0.01805 0.02434 = 0.01443 -0.00366 -0.00028 0.00239 AFIX 147 H33O 2 0.800404 0.407641 0.036447 11.00000 -1.50000 AFIX 0 O34A 4 0.573358 0.336073 -0.035146 11.00000 0.01451 0.03190 = 0.02806 -0.00393 0.00018 0.00360 O34B 4 0.623838 0.152362 -0.128192 11.00000 0.02513 0.03520 = 0.02544 -0.00059 -0.00193 -0.00015 MOLE 4 N41 3 0.645945 1.129436 0.463021 11.00000 0.01873 0.01675 = 0.01443 -0.00001 0.00247 -0.00037 AFIX 13 H41 2 0.673842 1.061602 0.421682 11.00000 -1.20000 AFIX 0 C42 1 0.488873 1.073681 0.492897 11.00000 0.02276 0.02162 = 0.02410 0.00578 0.00564 0.00110 AFIX 23 H42A 2 0.388988 1.071517 0.455395 11.00000 -1.20000 H42B 2 0.465841 1.137655 0.541258 11.00000 -1.20000 AFIX 0 C43 1 0.796832 1.158538 0.519797 11.00000 0.02528 0.03793 = 0.02626 0.00448 -0.00565 -0.00295 AFIX 137 H43A 2 0.768961 1.226773 0.565029 11.00000 -1.50000 H43B 2 0.893606 1.197892 0.497186 11.00000 -1.50000 H43C 2 0.827877 1.070227 0.534784 11.00000 -1.50000 AFIX 0 C44 1 0.604270 1.259379 0.434261 11.00000 0.03058 0.02228 = 0.03406 0.01054 0.00672 0.00525 AFIX 137 H44A 2 0.568075 1.330821 0.476255 11.00000 -1.50000 H44B 2 0.511207 1.235817 0.393317 11.00000 -1.50000 H44C 2 0.706121 1.296958 0.414297 11.00000 -1.50000 AFIX 0 MOLE 5 BR1 5 0.760661 0.622001 0.437389 11.00000 0.02891 0.01971 = 0.02673 0.00323 0.00477 0.00399 MOLE 6 O1W 4 0.045336 0.382051 0.386349 11.00000 0.03124 0.02460 = 0.03525 -0.00247 -0.00039 0.00760 H1W 2 -0.021791 0.446766 0.396078 11.00000 0.05608 H2W 2 0.099538 0.374523 0.426834 11.00000 0.06114 HKLF 4 REM 04skc0008p-1 in P-1 REM R1 = 0.0456 for 4755 Fo > 4sig(Fo) and 0.0672 for all 6035 data REM 337 parameters refined using 3 restraints END WGHT 0.0496 1.2652 REM Highest difference peak 1.343, deepest hole -0.518, 1-sigma level 0.088 Q1 1 0.6448 0.2693 -0.1497 11.00000 0.05 1.34 Q2 1 0.8822 0.0697 -0.0786 11.00000 0.05 1.01 Q3 1 0.8764 0.3341 -0.0513 11.00000 0.05 0.82 Q4 1 0.9616 0.1799 -0.0854 11.00000 0.05 0.57 Q5 1 0.6562 0.3382 -0.0759 11.00000 0.05 0.47 Q6 1 0.8604 0.4597 0.2728 11.00000 0.05 0.33 Q7 1 0.0748 0.2853 0.1758 11.00000 0.05 0.32 Q8 1 0.0532 0.3761 0.5114 11.00000 0.05 0.31 Q9 1 0.1002 0.3098 0.4980 11.00000 0.05 0.31 Q10 1 0.3795 0.1605 0.2713 11.00000 0.05 0.29