TITL 2008src1016 in P-1 CELL 0.71073 7.6668 10.8424 12.6410 79.319 73.438 73.223 ZERR 2.00 0.0002 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O SI CL UNIT 28 30 4 4 2 10 MERG 2 OMIT -3.00 55.00 OMIT 1 1 1 FMAP 2 PLAN 10 SIZE 0.20 0.20 0.55 ACTA L.S. 5 TEMP -153.00 WGHT 0.044300 0.992000 FVAR 0.68612 C1 1 -0.079971 0.774879 -0.313698 11.00000 0.01487 0.02118 = 0.01619 -0.00032 -0.00740 -0.00416 AFIX 23 H1A 2 -0.048799 0.858976 -0.320719 11.00000 -1.20000 H1B 2 0.033512 0.711995 -0.350204 11.00000 -1.20000 AFIX 0 C2 1 -0.228088 0.829329 -0.476090 11.00000 0.02050 0.01545 = 0.01614 -0.00283 -0.00459 -0.00481 C3 1 -0.378699 0.843429 -0.518245 11.00000 0.02625 0.02256 = 0.01804 -0.00110 -0.01110 -0.00480 AFIX 43 H3 2 -0.371495 0.868649 -0.595151 11.00000 -1.20000 AFIX 0 C4 1 -0.544527 0.819737 -0.445131 11.00000 0.02252 0.02254 = 0.02547 -0.00237 -0.01364 -0.00510 AFIX 43 H4 2 -0.651002 0.829017 -0.472894 11.00000 -1.20000 AFIX 0 C5 1 -0.555000 0.783423 -0.334306 11.00000 0.01738 0.02253 = 0.02372 -0.00195 -0.00731 -0.00688 AFIX 43 H5 2 -0.668370 0.768635 -0.285199 11.00000 -1.20000 AFIX 0 C6 1 -0.397286 0.768330 -0.294155 11.00000 0.02124 0.01572 = 0.01658 -0.00055 -0.00611 -0.00614 C7 1 -0.113499 0.535253 -0.124137 11.00000 0.03168 0.02521 = 0.02648 0.00563 -0.01614 -0.01076 AFIX 137 H7A 2 -0.165864 0.516064 -0.044392 11.00000 -1.50000 H7B 2 0.022521 0.497275 -0.142173 11.00000 -1.50000 H7C 2 -0.171987 0.498301 -0.166063 11.00000 -1.50000 AFIX 0 C8 1 -0.283448 0.821436 -0.045925 11.00000 0.01741 0.02744 = 0.01559 0.00244 -0.00702 -0.00691 AFIX 23 H8A 2 -0.343725 0.909222 -0.076463 11.00000 -1.20000 H8B 2 -0.381625 0.784556 0.008871 11.00000 -1.20000 AFIX 0 C9 1 0.040960 0.777965 -0.048520 11.00000 0.01904 0.01807 = 0.01561 0.00216 -0.00708 -0.00666 C10 1 0.190051 0.782181 -0.006649 11.00000 0.02157 0.02582 = 0.02137 0.00128 -0.01057 -0.00664 AFIX 43 H10 2 0.316687 0.747782 -0.044434 11.00000 -1.20000 AFIX 0 C11 1 0.149332 0.836894 0.089800 11.00000 0.02957 0.02945 = 0.02131 0.00098 -0.01528 -0.00981 AFIX 43 H11 2 0.248877 0.840732 0.118829 11.00000 -1.20000 AFIX 0 C12 1 -0.037131 0.887182 0.146051 11.00000 0.03642 0.03005 = 0.01654 -0.00252 -0.01001 -0.00861 AFIX 43 H12 2 -0.064287 0.924658 0.212984 11.00000 -1.20000 AFIX 0 C13 1 -0.179752 0.881753 0.103564 11.00000 0.02741 0.02989 = 0.01570 -0.00275 -0.00460 -0.00610 AFIX 43 H13 2 -0.306909 0.915291 0.140969 11.00000 -1.20000 AFIX 0 C14 1 -0.460709 0.399944 -0.294673 11.00000 0.04237 0.02112 = 0.04022 -0.00438 -0.01645 -0.00255 N1 3 -0.235294 0.790266 -0.366229 11.00000 0.01680 0.01484 = 0.01509 -0.00113 -0.00766 -0.00358 N2 3 -0.138666 0.828161 0.007609 11.00000 0.01807 0.02195 = 0.01382 0.00091 -0.00680 -0.00589 O1 4 -0.391134 0.733339 -0.191383 11.00000 0.01934 0.02922 = 0.01512 0.00242 -0.00626 -0.01087 O2 4 0.061430 0.728798 -0.138650 11.00000 0.01520 0.02622 = 0.01740 -0.00372 -0.00590 -0.00452 SI1 5 -0.161274 0.713925 -0.161690 11.00000 0.01747 0.02066 = 0.01461 0.00121 -0.00696 -0.00696 CL1 6 -0.021897 0.861791 -0.557663 11.00000 0.02141 0.02668 = 0.01486 -0.00112 -0.00398 -0.00770 CL2 6 -0.364190 1.076335 -0.273115 11.00000 0.02059 0.01940 = 0.01956 -0.00212 -0.00734 -0.00387 CL3 6 -0.543616 0.447621 -0.159162 11.00000 0.04849 0.03564 = 0.03437 -0.00339 -0.01302 -0.01009 CL4 6 -0.262229 0.458576 -0.368044 11.00000 0.03928 0.03426 = 0.04630 -0.00841 -0.00757 -0.00407 CL5 6 -0.358190 0.544072 -0.634689 11.00000 0.05103 0.04790 = 0.04591 -0.00562 -0.02355 -0.01104 H4A 2 -0.417678 0.306798 -0.296009 11.00000 0.03752 HKLF 4 REM 2008src1016 in P-1 REM R1 = 0.0383 for 3655 Fo > 4sig(Fo) and 0.0504 for all 4386 data REM 222 parameters refined using 0 restraints END WGHT 0.0419 0.9953 REM Highest difference peak 0.365, deepest hole -0.598, 1-sigma level 0.074 Q1 1 -0.1010 0.4993 -0.4340 11.00000 0.05 0.37 Q2 1 -0.5272 0.7756 -0.3971 11.00000 0.05 0.33 Q3 1 -0.3807 0.9194 0.1615 11.00000 0.05 0.33 Q4 1 -0.0416 0.4798 -0.2186 11.00000 0.05 0.31 Q5 1 -0.4584 0.8274 -0.4793 11.00000 0.05 0.30 Q6 1 -0.3142 0.8302 -0.5009 11.00000 0.05 0.29 Q7 1 -0.1303 0.6033 -0.1536 11.00000 0.05 0.28 Q8 1 -0.2327 0.5031 -0.0947 11.00000 0.05 0.28 Q9 1 -0.1113 0.7406 -0.2621 11.00000 0.05 0.28 Q10 1 -0.2231 0.7645 -0.0803 11.00000 0.05 0.27