TITL 02SRC177 in Cc CELL 0.71073 20.9579 13.8067 15.1219 90.000 116.493 90.000 ZERR 8.00 0.0005 0.0004 0.0005 0.000 0.001 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H O S BR UNIT 136 80 16 40 16 MERG 2 OMIT -3.00 55.00 OMIT 2 0 -4 OMIT -21 1 4 OMIT -16 2 1 OMIT -8 2 -7 OMIT -17 1 2 OMIT -8 2 -8 OMIT -3 1 0 OMIT -7 1 -6 OMIT -9 1 0 OMIT -18 4 0 OMIT -15 3 -1 TWIN FMAP 2 PLAN 10 SIZE 0.18 0.28 0.40 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.104600 21.014400 EXTI 0.001456 BASF 0.50193 FVAR 0.27838 C11 1 0.707055 0.504809 0.992683 11.00000 0.02618 0.01965 = 0.02678 0.00191 0.01096 -0.00591 C12 1 0.781755 0.488706 1.066100 11.00000 0.03106 0.02526 = 0.02588 0.00515 0.01396 0.00908 C13 1 0.809271 0.394782 1.087322 11.00000 0.03800 0.01951 = 0.05072 0.00276 0.02544 0.00110 AFIX 43 H13 2 0.781119 0.341072 1.051957 11.00000 -1.20000 AFIX 0 C14 1 0.877386 0.381086 1.159797 11.00000 0.03429 0.02588 = 0.05482 0.00343 0.00776 0.01318 AFIX 43 H14 2 0.894975 0.316942 1.177062 11.00000 -1.20000 AFIX 0 C15 1 0.920356 0.456619 1.207534 11.00000 0.03477 0.03405 = 0.02807 0.00805 0.00854 0.01734 AFIX 43 H15 2 0.967829 0.444691 1.255875 11.00000 -1.20000 AFIX 0 C16 1 0.895468 0.551887 1.186298 11.00000 0.03287 0.02932 = 0.02714 0.00655 0.01338 -0.00125 AFIX 43 H16 2 0.925272 0.604781 1.220464 11.00000 -1.20000 AFIX 0 C17 1 0.826125 0.567533 1.114062 11.00000 0.02889 0.02367 = 0.03842 0.01291 0.02078 0.00454 AFIX 43 H17 2 0.808708 0.631787 1.097102 11.00000 -1.20000 AFIX 0 C18 1 0.134811 0.655282 0.220526 11.00000 0.03093 0.00929 = 0.02110 -0.00343 0.00736 -0.00287 C19 1 0.093502 0.648203 0.033695 11.00000 0.02878 0.01681 = 0.01529 -0.00279 0.01343 0.00380 C20 1 0.034987 0.626769 0.049768 11.00000 0.02459 0.01901 = 0.02107 -0.00188 0.00683 -0.00347 C21 1 -0.067396 0.489405 -0.031825 11.00000 0.01633 0.02151 = 0.02593 -0.00505 0.00450 -0.00291 C22 1 -0.137275 0.452517 -0.104659 11.00000 0.02898 0.01824 = 0.03817 -0.00460 0.01889 -0.00095 C23 1 -0.145659 0.352347 -0.112426 11.00000 0.04372 0.01570 = 0.06735 -0.00899 0.02356 -0.01100 AFIX 43 H23 2 -0.108213 0.310129 -0.071855 11.00000 -1.20000 AFIX 0 C24 1 -0.211267 0.316113 -0.182184 11.00000 0.06838 0.01830 = 0.06546 -0.00393 0.01874 -0.01928 AFIX 43 H24 2 -0.217727 0.247987 -0.189856 11.00000 -1.20000 AFIX 0 C25 1 -0.266086 0.375447 -0.239356 11.00000 0.03678 0.05641 = 0.03990 -0.02117 0.02008 -0.02847 AFIX 43 H25 2 -0.310285 0.348788 -0.285352 11.00000 -1.20000 AFIX 0 C26 1 -0.257133 0.474012 -0.230165 11.00000 0.02694 0.04172 = 0.03723 -0.01093 0.01533 -0.01152 AFIX 43 H26 2 -0.295409 0.514952 -0.271014 11.00000 -1.20000 AFIX 0 C27 1 -0.193820 0.515394 -0.162962 11.00000 0.04115 0.02389 = 0.02150 -0.00792 0.01987 -0.00933 AFIX 43 H27 2 -0.188507 0.583716 -0.156210 11.00000 -1.20000 AFIX 0 C28 1 0.168537 0.608186 -0.069412 11.00000 0.02376 0.01102 = 0.03628 -0.00516 0.01355 -0.00610 C29 1 0.174914 0.601038 -0.164505 11.00000 0.02178 0.01769 = 0.02732 -0.00230 0.00778 -0.00565 C30 1 0.238032 0.559939 -0.158644 11.00000 0.02894 0.01264 = 0.03334 -0.00500 0.01472 -0.00712 AFIX 43 H30 2 0.274273 0.538544 -0.096940 11.00000 -1.20000 AFIX 0 C31 1 0.246805 0.551002 -0.243226 11.00000 0.02222 0.02443 = 0.03537 -0.00217 0.01236 -0.00221 AFIX 43 H31 2 0.289168 0.523146 -0.240246 11.00000 -1.20000 AFIX 0 C32 1 0.193293 0.582978 -0.333331 11.00000 0.03883 0.01890 = 0.03203 0.00489 0.02140 -0.01217 AFIX 43 H32 2 0.199439 0.577209 -0.391667 11.00000 -1.20000 AFIX 0 C33 1 0.131200 0.623128 -0.338167 11.00000 0.03413 0.02938 = 0.03207 0.00220 0.01782 -0.00672 AFIX 43 H33 2 0.095325 0.645057 -0.399916 11.00000 -1.20000 AFIX 0 C34 1 0.120778 0.631660 -0.255599 11.00000 0.02777 0.02774 = 0.02019 0.00034 0.01667 -0.00233 AFIX 43 H34 2 0.077620 0.657876 -0.259742 11.00000 -1.20000 AFIX 0 O2 3 0.668517 0.445011 0.938418 11.00000 0.02617 0.02479 = 0.05843 -0.00261 0.00433 0.00425 O3 3 -0.022674 0.440733 0.031952 11.00000 0.04346 0.01950 = 0.04783 0.00098 0.00280 -0.00079 O4 3 0.212468 0.580869 0.009208 11.00000 0.02917 0.04300 = 0.02488 0.00731 0.01360 0.01539 MOLE 1 C1 1 0.488990 0.634809 0.720780 11.00000 0.02371 0.00789 = 0.02969 0.00344 0.00406 -0.00464 C2 1 0.590382 0.621336 0.895389 11.00000 0.03058 0.00972 = 0.02721 -0.00221 0.00931 0.00027 C3 1 0.532641 0.636025 0.908642 11.00000 0.02983 0.02315 = 0.01968 0.00093 0.00778 -0.00614 C4 1 0.456924 0.616919 1.017423 11.00000 0.02018 0.01580 = 0.03158 0.00383 0.00698 0.00554 C5 1 0.452485 0.619465 1.110288 11.00000 0.02665 0.00890 = 0.02567 0.00140 0.01128 0.00414 C6 1 0.510591 0.621629 1.202048 11.00000 0.02502 0.02118 = 0.03372 0.00056 0.01094 -0.00104 AFIX 43 H6 2 0.557200 0.624871 1.206461 11.00000 -1.20000 AFIX 0 C7 1 0.502319 0.619176 1.287576 11.00000 0.03617 0.01615 = 0.02549 0.00212 0.00466 0.00609 AFIX 43 H7 2 0.543090 0.621045 1.350015 11.00000 -1.20000 AFIX 0 C8 1 0.434133 0.613947 1.282790 11.00000 0.03485 0.01511 = 0.02685 0.00070 0.01547 -0.00204 AFIX 43 H8 2 0.428571 0.611575 1.341756 11.00000 -1.20000 AFIX 0 C9 1 0.374003 0.612229 1.190280 11.00000 0.02572 0.01771 = 0.03881 -0.00381 0.02075 0.00154 AFIX 43 H9 2 0.327159 0.609572 1.185081 11.00000 -1.20000 AFIX 0 C10 1 0.385233 0.614501 1.108586 11.00000 0.02698 0.02800 = 0.01018 0.00470 0.00732 -0.00385 AFIX 43 H10 2 0.344663 0.612592 1.045936 11.00000 -1.20000 AFIX 0 O1 3 0.408952 0.591705 0.938646 11.00000 0.02921 0.04031 = 0.02735 -0.00036 0.00946 -0.00513 S1 4 0.437625 0.635753 0.593389 11.00000 0.02907 0.01701 = 0.02416 0.00080 0.00897 -0.00365 S2 4 0.452136 0.645004 0.800548 11.00000 0.02545 0.02200 = 0.02165 0.00085 0.01038 -0.00209 S3 4 0.578452 0.616465 0.773552 11.00000 0.02368 0.01912 = 0.02544 0.00122 0.00848 0.00045 S4 4 0.539255 0.662887 1.024934 11.00000 0.03084 0.02985 = 0.02246 -0.00409 0.01271 -0.00902 S5 4 0.678317 0.629531 0.988513 11.00000 0.02512 0.02036 = 0.02701 0.00091 0.00654 0.00228 S6 4 0.186011 0.666158 0.348373 11.00000 0.02379 0.01669 = 0.02100 -0.00368 0.00990 0.00002 S7 4 0.170609 0.672143 0.140802 11.00000 0.02034 0.02276 = 0.02158 -0.00052 0.00910 -0.00133 S8 4 0.047962 0.625598 0.170141 11.00000 0.02191 0.02323 = 0.02328 -0.00170 0.01103 -0.00176 S9 4 -0.052280 0.617100 -0.045201 11.00000 0.02514 0.01836 = 0.02597 -0.00092 0.00564 -0.00214 S10 4 0.087768 0.667859 -0.083036 11.00000 0.02810 0.02621 = 0.02242 0.00474 0.01033 0.00737 BR1 5 0.326936 0.657029 0.600995 11.00000 0.02553 0.02879 = 0.02853 0.00428 0.00834 0.00131 BR2 5 0.544812 0.610090 0.559721 11.00000 0.03368 0.02388 = 0.02715 -0.00252 0.01562 -0.00428 BR3 5 0.293738 0.710838 0.339536 11.00000 0.02589 0.02709 = 0.02960 -0.00518 0.00919 -0.00555 BR4 5 0.083684 0.620984 0.385806 11.00000 0.02907 0.02275 = 0.02647 -0.00077 0.01374 0.00048 HKLF 4 REM 02SRC177 in Cc REM R1 = 0.0570 for 4669 Fo > 4sig(Fo) and 0.0665 for all 5227 data REM 471 parameters refined using 2 restraints END WGHT 0.1058 18.4069 REM Highest difference peak 1.313, deepest hole -1.543, 1-sigma level 0.237 Q1 1 0.5384 0.6106 0.6303 11.00000 0.05 1.31 Q2 1 0.3121 0.6607 0.6567 11.00000 0.05 1.28 Q3 1 0.3316 0.6474 0.5258 11.00000 0.05 1.20 Q4 1 0.0922 0.6203 0.3159 11.00000 0.05 1.17 Q5 1 0.0780 0.6295 0.4530 11.00000 0.05 1.17 Q6 1 0.5479 0.6134 0.4931 11.00000 0.05 1.16 Q7 1 0.3469 0.6555 0.5535 11.00000 0.05 1.15 Q8 1 0.0284 0.6248 0.2100 11.00000 0.05 1.05 Q9 1 0.3019 0.6909 0.4237 11.00000 0.05 1.00 Q10 1 0.3158 0.7060 0.2943 11.00000 0.05 0.96