TITL 05src0006 in P-1 CELL 0.71073 6.2520 9.9679 14.6064 70.841 85.919 72.326 ZERR 2.00 0.0017 0.0080 0.0057 0.074 0.055 0.058 LATT 1 SFAC C H O UNIT 42 44 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 4 OMIT 1 2 3 OMIT 0 1 2 SHEL 7 0.77 SADI 0.021 C1 C14 C1 C31 C8 C9 C8 C36 SIMU FMAP 2 PLAN 5 SIZE 0.02 0.03 0.09 ACTA BOND $H L.S. 30 TEMP -153.00 WGHT 0.045800 0.478800 EXTI 0.066231 FVAR 1.43636 0.59324 C1 1 0.770227 0.473708 0.835778 11.00000 0.04435 0.03529 = 0.04345 -0.00438 -0.00283 -0.01765 AFIX 13 H1 2 0.602486 0.511394 0.830691 11.00000 -1.20000 AFIX 0 C2 1 0.859226 0.344656 0.926408 11.00000 0.04840 0.03328 = 0.03767 -0.01091 -0.00011 -0.01732 C3 1 0.734739 0.284237 1.001230 11.00000 0.04672 0.03844 = 0.04785 -0.01240 0.00453 -0.01878 AFIX 43 H3 2 0.576163 0.325615 0.999830 11.00000 -1.20000 AFIX 0 C4 1 0.843213 0.162353 1.078661 11.00000 0.06134 0.03522 = 0.03652 -0.00795 0.00470 -0.02363 AFIX 43 H4 2 0.756825 0.120036 1.129849 11.00000 -1.20000 AFIX 0 C5 1 1.073361 0.101016 1.083229 11.00000 0.05792 0.02923 = 0.03882 -0.01069 -0.00279 -0.01807 C6 1 1.197274 0.163528 1.007442 11.00000 0.04678 0.02902 = 0.04765 -0.01292 -0.00110 -0.01365 AFIX 43 H6 2 1.355988 0.122676 1.009210 11.00000 -1.20000 AFIX 0 C7 1 1.091608 0.284487 0.929625 11.00000 0.05139 0.02966 = 0.03715 -0.01477 0.00288 -0.01723 C8 1 1.203248 0.362946 0.842024 11.00000 0.04725 0.03227 = 0.04551 -0.01281 0.00673 -0.01311 AFIX 13 H8 2 1.369917 0.317009 0.847716 11.00000 -1.20000 AFIX 0 PART 1 SAME 0.01 C2 > C7 C17 C9 1 1.111640 0.358247 0.752964 21.00000 0.04831 0.02624 = 0.04124 -0.00434 0.00548 -0.01834 C10 1 1.235320 0.299560 0.686025 21.00000 0.04489 0.03014 = 0.03939 -0.00980 0.00275 -0.01320 AFIX 43 H10 2 1.394405 0.261193 0.691906 21.00000 -1.20000 AFIX 0 C11 1 1.116924 0.299038 0.609596 21.00000 0.04349 0.02881 = 0.03918 -0.00870 0.00337 -0.00866 AFIX 43 H11 2 1.197207 0.261485 0.561128 21.00000 -1.20000 AFIX 0 C12 1 0.885583 0.351559 0.601916 21.00000 0.04316 0.02627 = 0.03265 -0.00206 -0.00623 -0.01021 C13 1 0.768398 0.412712 0.670801 21.00000 0.03334 0.03252 = 0.03799 -0.00649 -0.00044 -0.01136 AFIX 43 H13 2 0.609667 0.453362 0.663847 21.00000 -1.20000 AFIX 0 C14 1 0.879020 0.415709 0.750102 21.00000 0.06241 0.02927 = 0.02986 -0.00626 -0.00849 -0.02081 C18 1 0.760893 0.344272 0.519547 21.00000 0.06129 0.05590 = 0.03718 -0.01342 -0.00544 -0.01983 AFIX 137 H18A 2 0.757053 0.430416 0.462039 21.00000 -1.50000 H18B 2 0.607048 0.345064 0.538442 21.00000 -1.50000 H18C 2 0.837752 0.252611 0.504767 21.00000 -1.50000 AFIX 0 PART 2 SAME 0.01 C9 > C14 C18 C31 1 0.832147 0.428142 0.751274 -21.00000 0.06119 0.03094 = 0.05086 0.00320 -0.00265 -0.02984 C32 1 0.682176 0.444390 0.681676 -21.00000 0.05746 0.03192 = 0.03299 -0.00083 0.00157 -0.01918 AFIX 43 H32 2 0.525326 0.488707 0.684748 -21.00000 -1.20000 AFIX 0 C33 1 0.774561 0.391878 0.606538 -21.00000 0.06260 0.03005 = 0.03780 -0.00609 -0.00886 -0.01418 AFIX 43 H33 2 0.679174 0.400907 0.555664 -21.00000 -1.20000 AFIX 0 C34 1 1.002502 0.326718 0.604215 -21.00000 0.05564 0.03148 = 0.03122 -0.01032 0.00353 -0.01031 C35 1 1.144159 0.315994 0.677179 -21.00000 0.05647 0.02819 = 0.04067 -0.00933 0.01755 -0.01256 AFIX 43 H35 2 1.301449 0.274535 0.673080 -21.00000 -1.20000 AFIX 0 C36 1 1.063287 0.364135 0.756542 -21.00000 0.07260 0.03293 = 0.03087 -0.01498 0.02206 -0.02101 C37 1 1.092796 0.268952 0.521419 -21.00000 0.09006 0.05109 = 0.04624 -0.02080 0.01600 -0.01904 AFIX 137 H37A 2 1.052937 0.178060 0.529362 -21.00000 -1.50000 H37B 2 1.256600 0.246892 0.521138 -21.00000 -1.50000 H37C 2 1.027517 0.344376 0.459965 -21.00000 -1.50000 AFIX 0 PART 0 C15 1 0.882741 0.594461 0.834133 11.00000 0.05095 0.03084 = 0.04241 -0.01197 0.00446 -0.01500 AFIX 13 H15 2 0.838834 0.623960 0.893564 11.00000 -1.20000 AFIX 0 C16 1 1.139548 0.528177 0.837478 11.00000 0.05138 0.03478 = 0.04824 -0.01436 0.00505 -0.01994 AFIX 23 H16A 2 1.204043 0.534990 0.895179 11.00000 -1.20000 H16B 2 1.202679 0.585488 0.779014 11.00000 -1.20000 AFIX 0 C17 1 1.188525 -0.032751 1.167199 11.00000 0.07442 0.03666 = 0.04665 -0.00589 -0.00709 -0.01800 AFIX 137 H17A 2 1.111771 -0.025757 1.227091 11.00000 -1.50000 H17B 2 1.345349 -0.036123 1.173198 11.00000 -1.50000 H17C 2 1.183364 -0.123384 1.155927 11.00000 -1.50000 AFIX 0 C19 1 0.797160 0.729815 0.746936 11.00000 0.05486 0.03297 = 0.04627 -0.01172 0.00721 -0.01533 C20 1 0.467092 0.919833 0.671746 11.00000 0.07134 0.04346 = 0.05696 0.00276 0.00208 -0.00452 AFIX 23 H20A 2 0.574353 0.975155 0.640168 11.00000 -1.20000 H20B 2 0.340085 0.987989 0.694120 11.00000 -1.20000 AFIX 0 C21 1 0.383002 0.868348 0.601006 11.00000 0.07895 0.07215 = 0.07563 0.01316 -0.00644 -0.03785 AFIX 137 H21A 2 0.509607 0.803502 0.577372 11.00000 -1.50000 H21B 2 0.306084 0.954484 0.546313 11.00000 -1.50000 H21C 2 0.277710 0.813012 0.632558 11.00000 -1.50000 AFIX 0 O1 3 0.902859 0.776193 0.679252 11.00000 0.06382 0.05253 = 0.05825 0.00084 0.01283 -0.02328 O2 3 0.577777 0.793530 0.754254 11.00000 0.05879 0.03948 = 0.05212 0.00062 0.00739 -0.00257 HKLF 4 REM 05src0006 in P-1 REM R1 = 0.0792 for 2225 Fo > 4sig(Fo) and 0.1431 for all 3718 data REM 277 parameters refined using 363 restraints END WGHT 0.0458 0.4787 REM Highest difference peak 0.215, deepest hole -0.203, 1-sigma level 0.040 Q1 1 1.0608 -0.1068 1.2184 11.00000 0.05 0.22 Q2 1 0.3638 0.7745 0.5870 11.00000 0.05 0.19 Q3 1 0.5033 0.7453 0.7275 11.00000 0.05 0.18 Q4 1 0.8556 0.3383 0.4583 11.00000 0.05 0.17 Q5 1 1.4292 -0.0834 1.1409 11.00000 0.05 0.17