TITL S92 in P-1 CELL 0.71069 6.090 8.114 18.467 101.11 95.30 106.29 ZERR 2.00 0.001 0.002 0.004 0.03 0.03 0.03 LATT 1 SFAC C H N O SI BR UNIT 28 48 2 4 2 2 L.S. 4 ACTA CONF FMAP 2 PLAN 10 WGHT 0.012900 FVAR 2.28300 BR1 6 0.283743 0.684723 0.003957 11.00000 0.03561 0.03183 = 0.03570 0.01346 -0.00370 0.00574 SI1 5 -0.090966 0.995876 -0.318439 11.00000 0.02805 0.03518 = 0.02356 0.00827 0.00269 0.01191 O1 4 -0.197247 0.573437 -0.184756 11.00000 0.02659 0.03283 = 0.04000 0.01247 -0.00640 -0.00197 AFIX 147 H1 2 -0.299939 0.497872 -0.173211 11.00000 -1.50000 AFIX 0 O2 4 0.065016 0.925048 -0.259224 11.00000 0.02675 0.02726 = 0.01831 0.00228 0.00203 0.00996 N1 3 0.391684 1.323662 -0.155225 11.00000 0.03492 0.01629 = 0.04099 0.00990 0.00264 0.00266 C1 1 0.135214 0.904972 -0.078339 11.00000 0.02272 0.02293 = 0.02583 0.00674 0.00454 0.00658 AFIX 13 H1A 2 0.219422 0.994487 -0.033357 11.00000 -1.20000 AFIX 0 C2 1 0.044542 0.720015 -0.065918 11.00000 0.02100 0.02947 = 0.02907 0.01252 0.00753 0.00564 AFIX 13 H2 2 -0.102754 0.702340 -0.046529 11.00000 -1.20000 AFIX 0 C3 1 0.017080 0.596598 -0.140324 11.00000 0.02864 0.01967 = 0.02907 0.00533 -0.00209 -0.00002 AFIX 13 H3 2 0.032797 0.482949 -0.134165 11.00000 -1.20000 AFIX 0 C4 1 0.212708 0.691724 -0.178571 11.00000 0.02729 0.02980 = 0.02699 0.00982 0.00546 0.01274 AFIX 23 H4A 2 0.345877 0.650150 -0.171185 11.00000 -1.20000 H4B 2 0.160992 0.669647 -0.231803 11.00000 -1.20000 AFIX 0 C5 1 0.276258 0.888576 -0.142911 11.00000 0.01201 0.02049 = 0.02758 0.00450 0.00644 0.00684 AFIX 13 H5 2 0.442995 0.948072 -0.128545 11.00000 -1.20000 AFIX 0 C6 1 0.141920 0.993408 -0.182741 11.00000 0.02041 0.02045 = 0.01945 0.00534 0.00202 0.00269 C7 1 -0.036375 0.964132 -0.128346 11.00000 0.02618 0.02634 = 0.02232 0.00886 0.00869 0.00907 AFIX 23 H7A 2 -0.180030 0.871588 -0.150101 11.00000 -1.20000 H7B 2 -0.066016 1.071223 -0.104118 11.00000 -1.20000 AFIX 0 C8 1 0.281930 1.180467 -0.168057 11.00000 0.02338 0.03144 = 0.01824 0.01054 0.01046 0.01725 C9 1 -0.286741 1.098278 -0.269139 11.00000 0.04678 0.05504 = 0.04051 0.00697 0.00341 0.02765 AFIX 137 H9A 2 -0.355501 1.156499 -0.301182 11.00000 -1.50000 H9B 2 -0.200316 1.182801 -0.224701 11.00000 -1.50000 H9C 2 -0.406251 1.008807 -0.255886 11.00000 -1.50000 AFIX 0 C10 1 0.110272 1.163403 -0.356998 11.00000 0.04664 0.06311 = 0.04066 0.02846 0.00600 0.01350 AFIX 137 H10A 2 0.023215 1.201938 -0.392708 11.00000 -1.50000 H10B 2 0.216726 1.112363 -0.381023 11.00000 -1.50000 H10C 2 0.194788 1.262414 -0.317173 11.00000 -1.50000 AFIX 0 C11 1 -0.252223 0.794252 -0.391568 11.00000 0.02955 0.04832 = 0.02697 0.00223 -0.00065 0.01582 C12 1 -0.418500 0.662630 -0.356287 11.00000 0.05796 0.04385 = 0.04104 0.00555 -0.01296 -0.00808 AFIX 137 H12A 2 -0.332865 0.638295 -0.315471 11.00000 -1.50000 H12B 2 -0.492153 0.555067 -0.393165 11.00000 -1.50000 H12C 2 -0.534086 0.712517 -0.338242 11.00000 -1.50000 AFIX 0 C13 1 -0.390720 0.845029 -0.452702 11.00000 0.04868 0.07523 = 0.02268 0.00687 -0.00572 0.01505 AFIX 137 H13A 2 -0.286226 0.923881 -0.475730 11.00000 -1.50000 H13B 2 -0.495069 0.902240 -0.430941 11.00000 -1.50000 H13C 2 -0.477522 0.740739 -0.489686 11.00000 -1.50000 AFIX 0 C14 1 -0.081498 0.705029 -0.427691 11.00000 0.05702 0.08001 = 0.04578 -0.01493 -0.00393 0.03183 AFIX 137 H14A 2 0.031619 0.789626 -0.445712 11.00000 -1.50000 H14B 2 -0.165634 0.608521 -0.468586 11.00000 -1.50000 H14C 2 -0.005000 0.661816 -0.391091 11.00000 -1.50000 AFIX 0 HKLF 4 REM S92 in P1 REM R1 = 0.0343 for 1666 Fo > 4sig(Fo) and 0.0515 for all 2347 data REM 178 parameters refined using 0 restraints END WGHT 0.0106 0.0000 REM Highest difference peak 0.491, deepest hole -0.327, 1-sigma level 0.067 Q1 1 0.1641 0.9546 -0.0131 11.00000 0.05 0.49 Q2 1 0.4792 1.3736 -0.3078 11.00000 0.05 0.42 Q3 1 -0.6422 0.6346 -0.3240 11.00000 0.05 0.31 Q4 1 -0.1198 0.5692 -0.1681 11.00000 0.05 0.25 Q5 1 0.0300 0.9592 -0.0994 11.00000 0.05 0.25 Q6 1 -0.4849 0.5482 -0.2613 11.00000 0.05 0.24 Q7 1 -0.3434 0.3186 -0.2029 11.00000 0.05 0.24 Q8 1 0.3986 0.5870 -0.1324 11.00000 0.05 0.23 Q9 1 0.2276 0.9559 -0.1561 11.00000 0.05 0.23 Q10 1 -0.3528 0.5201 -0.1358 11.00000 0.05 0.23