TITL dw9710 in P-1 CELL 0.71069 9.725 14.576 8.545 93.58 90.85 103.34 ZERR 2 0.003 0.004 0.004 0.03 0.04 0.02 LATT 1 SFAC C H N S AS UNIT 42 36 8 8 4 L.S. 3 TEMP -93 SHEL 5.8 0 SIZE 0.30 0.20 0.15 ACTA LIST 4 CONF BOND $H FMAP 2 PLAN -10 WGHT 0.029100 FVAR 0.25081 AS1 5 0.504371 0.393804 0.120089 11.00000 0.02168 0.02139 = 0.02306 0.00185 -0.00030 0.00335 AS2 5 0.635429 0.204503 0.171593 11.00000 0.02002 0.02210 = 0.02698 0.00372 0.00091 0.00269 S1 4 0.298285 0.283562 0.142547 11.00000 0.02320 0.02852 = 0.03275 -0.00086 0.00073 0.00011 S2 4 0.514948 0.319113 -0.118722 11.00000 0.03162 0.03090 = 0.02276 -0.00039 -0.00186 0.00096 S3 4 0.752908 0.172362 0.386615 11.00000 0.01921 0.03561 = 0.03204 0.01084 0.00026 0.00450 S4 4 0.841108 0.248298 0.045075 11.00000 0.02600 0.02548 = 0.03434 0.00376 0.00711 0.00069 N1 3 0.366380 0.386798 0.410481 11.00000 0.02369 0.02970 = 0.03269 0.00058 0.00415 0.00374 N2 3 0.737251 0.461603 -0.059090 11.00000 0.02732 0.02558 = 0.02344 0.00494 -0.00014 0.00530 N3 3 0.484681 0.161422 0.450674 11.00000 0.02566 0.03354 = 0.03304 0.01115 0.00047 0.00562 N4 3 0.761300 0.060273 -0.004908 11.00000 0.02900 0.02921 = 0.02940 0.00467 -0.00053 0.00453 C1 1 0.262735 0.322933 0.332866 11.00000 0.02221 0.02677 = 0.02928 0.00345 0.00167 0.00656 C2 1 0.132317 0.287552 0.398219 11.00000 0.01865 0.03092 = 0.04074 0.00874 0.00130 0.00339 AFIX 43 H2 2 0.059993 0.243471 0.339180 11.00000 -1.20000 AFIX 0 C3 1 0.110152 0.317229 0.548349 11.00000 0.02647 0.04439 = 0.03947 0.01685 0.01421 0.01111 AFIX 43 H3 2 0.021977 0.294190 0.595207 11.00000 -1.20000 AFIX 0 C4 1 0.217949 0.381471 0.631787 11.00000 0.04052 0.05321 = 0.02745 0.00621 0.00302 0.01170 AFIX 43 H4 2 0.206099 0.402001 0.737397 11.00000 -1.20000 AFIX 0 C5 1 0.342586 0.414691 0.557468 11.00000 0.03660 0.03818 = 0.03400 -0.00197 0.00331 0.00969 AFIX 43 H5 2 0.415520 0.459850 0.613742 11.00000 -1.20000 AFIX 0 C6 1 0.673891 0.396018 -0.168746 11.00000 0.02848 0.02827 = 0.02721 0.00829 0.00044 0.01030 C7 1 0.727249 0.384932 -0.316949 11.00000 0.04610 0.03696 = 0.02371 0.00072 0.00349 0.01192 AFIX 43 H7 2 0.678940 0.336946 -0.391789 11.00000 -1.20000 AFIX 0 C8 1 0.850963 0.444955 -0.351750 11.00000 0.03957 0.04966 = 0.03588 0.01756 0.01465 0.01993 AFIX 43 H8 2 0.889962 0.439327 -0.452197 11.00000 -1.20000 AFIX 0 C9 1 0.919625 0.514050 -0.240648 11.00000 0.02208 0.03986 = 0.04379 0.01471 0.00797 0.00610 AFIX 43 H9 2 1.006640 0.555873 -0.262266 11.00000 -1.20000 AFIX 0 C10 1 0.857706 0.520236 -0.097624 11.00000 0.03004 0.03488 = 0.03306 0.00743 0.00298 0.00919 AFIX 43 H10 2 0.902946 0.568804 -0.022050 11.00000 -1.20000 AFIX 0 C11 1 0.604029 0.139139 0.501556 11.00000 0.02084 0.01935 = 0.02726 0.00206 -0.00251 -0.00189 C12 1 0.610919 0.092048 0.637656 11.00000 0.03089 0.03096 = 0.03128 0.00583 -0.00501 0.00841 AFIX 43 H12 2 0.696469 0.076754 0.669530 11.00000 -1.20000 AFIX 0 C13 1 0.493082 0.068409 0.723921 11.00000 0.03453 0.03601 = 0.02845 0.01007 -0.00096 0.00242 AFIX 43 H13 2 0.495294 0.036368 0.817057 11.00000 -1.20000 AFIX 0 C14 1 0.369264 0.091663 0.674284 11.00000 0.02940 0.04212 = 0.03778 0.00909 0.00858 0.00674 AFIX 43 H14 2 0.285612 0.076177 0.732611 11.00000 -1.20000 AFIX 0 C15 1 0.371431 0.137368 0.539369 11.00000 0.01944 0.03963 = 0.04205 0.00929 -0.00111 0.00673 AFIX 43 H15 2 0.286652 0.153192 0.506155 11.00000 -1.20000 AFIX 0 C16 1 0.855269 0.137488 -0.040473 11.00000 0.02340 0.02968 = 0.02289 0.00483 -0.00394 0.00813 C17 1 0.963819 0.135056 -0.144857 11.00000 0.02280 0.04183 = 0.03605 0.00515 0.00446 0.00639 AFIX 43 H17 2 1.030704 0.191236 -0.166011 11.00000 -1.20000 AFIX 0 C18 1 0.971263 0.049122 -0.216196 11.00000 0.02779 0.05967 = 0.04382 -0.00772 0.00665 0.01679 AFIX 43 H18 2 1.043041 0.045266 -0.288854 11.00000 -1.20000 AFIX 0 C19 1 0.873588 -0.031510 -0.181389 11.00000 0.04362 0.03722 = 0.04226 -0.01055 -0.00481 0.01599 AFIX 43 H19 2 0.877123 -0.091607 -0.228780 11.00000 -1.20000 AFIX 0 C20 1 0.771074 -0.022358 -0.076204 11.00000 0.04147 0.02785 = 0.03470 0.00076 -0.00361 0.01037 AFIX 43 H20 2 0.703466 -0.077720 -0.052844 11.00000 -1.20000 AFIX 0 C21 1 0.633944 0.336277 0.239416 11.00000 0.02424 0.02337 = 0.02354 0.00557 -0.00036 0.00436 AFIX 23 H21A 2 0.608586 0.338457 0.351143 11.00000 -1.20000 H21B 2 0.731072 0.375581 0.232491 11.00000 -1.20000 AFIX 0 HKLF 4 REM dw9710 in P-1 REM R1 = 0.0458 for 3888 Fo > 4sig(Fo) and 0.0752 for all 5345 data REM 280 parameters refined using 0 restraints END WGHT 0.0296 0.0000 REM Highest difference peak 0.496, deepest hole -0.658, 1-sigma level 0.115 Q1 1 0.7364 0.2029 0.3060 11.00000 0.05 0.50 Q2 1 0.9634 0.6327 -0.1924 11.00000 0.05 0.43 Q3 1 1.0148 0.4515 -0.1823 11.00000 0.05 0.42 Q4 1 0.4033 0.2331 0.1840 11.00000 0.05 0.41 Q5 1 0.5767 0.4002 -0.4322 11.00000 0.05 0.40 Q6 1 0.8993 0.3862 -0.0228 11.00000 0.05 0.40 Q7 1 0.5146 0.2463 0.1964 11.00000 0.05 0.39 Q8 1 0.6792 0.1410 0.1516 11.00000 0.05 0.38 Q9 1 0.8118 0.4966 -0.3486 11.00000 0.05 0.38 Q10 1 0.3098 0.4128 -0.0269 11.00000 0.05 0.38