TITL 01SRC946 in P2(1)/n CELL 0.71073 15.3839 8.0685 24.1935 90.000 105.877 90.000 ZERR 4.00 0.0004 0.0002 0.0009 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F P UNIT 96 120 12 28 24 12 MERG 2 FMAP 2 PLAN 10 SIZE 0.03 0.10 0.18 ACTA OMIT -3 55 OMIT 14 3 4 OMIT 0 1 9 BOND $H CONF L.S. 4 TEMP -153.00 WGHT 0.046300 EXTI 0.001257 FVAR 0.13497 C1 1 0.306316 0.433808 0.061728 11.00000 0.02749 0.02917 = 0.02245 -0.00074 0.00545 -0.01020 AFIX 23 H1A 2 0.254112 0.468015 0.075557 11.00000 -1.20000 H1B 2 0.325337 0.321447 0.076654 11.00000 -1.20000 AFIX 0 C2 1 0.281245 0.434027 -0.002096 11.00000 0.02736 0.02730 = 0.02438 -0.00616 0.00418 -0.00564 C3 1 0.172224 0.962141 0.117870 11.00000 0.01780 0.02582 = 0.02419 0.00114 0.00238 0.00071 AFIX 23 H3A 2 0.137466 1.057654 0.126243 11.00000 -1.20000 H3B 2 0.163132 0.867132 0.141578 11.00000 -1.20000 AFIX 0 C4 1 0.140091 0.918667 0.055919 11.00000 0.02515 0.02611 = 0.02682 -0.00133 0.00262 0.00279 C5 1 0.420238 0.402776 0.234098 11.00000 0.02929 0.02136 = 0.02200 0.00254 0.00694 0.00087 AFIX 23 H5A 2 0.409771 0.283890 0.240117 11.00000 -1.20000 H5B 2 0.371714 0.467198 0.243880 11.00000 -1.20000 AFIX 0 C6 1 0.510209 0.453841 0.272838 11.00000 0.03273 0.02235 = 0.02167 0.00269 0.00603 0.00105 AFIX 23 H6A 2 0.560027 0.401965 0.260367 11.00000 -1.20000 H6B 2 0.517283 0.575760 0.272486 11.00000 -1.20000 AFIX 0 C7 1 0.590254 0.444059 0.371927 11.00000 0.02911 0.03401 = 0.02274 0.00110 -0.00074 0.00772 AFIX 23 H7A 2 0.643640 0.404835 0.360304 11.00000 -1.20000 H7B 2 0.590071 0.386033 0.407950 11.00000 -1.20000 AFIX 0 C8 1 0.600452 0.626095 0.383971 11.00000 0.02179 0.03534 = 0.02275 0.00126 0.00384 0.00505 AFIX 23 H8A 2 0.656287 0.647360 0.415085 11.00000 -1.20000 H8B 2 0.604957 0.685953 0.349141 11.00000 -1.20000 AFIX 0 C9 1 0.528314 0.856057 0.411350 11.00000 0.02731 0.02427 = 0.03245 0.00092 0.00296 -0.00195 AFIX 23 H9A 2 0.532539 0.916376 0.376545 11.00000 -1.20000 H9B 2 0.582653 0.882490 0.442989 11.00000 -1.20000 AFIX 0 C10 1 0.445455 0.908626 0.427276 11.00000 0.03006 0.02838 = 0.02159 -0.00487 -0.00094 0.00072 AFIX 23 H10A 2 0.443973 0.851809 0.463275 11.00000 -1.20000 H10B 2 0.448874 1.029325 0.434924 11.00000 -1.20000 AFIX 0 C11 1 0.349720 0.963309 0.331991 11.00000 0.02719 0.02866 = 0.02274 0.00135 0.00574 0.00724 AFIX 23 H11A 2 0.402697 1.034472 0.333372 11.00000 -1.20000 H11B 2 0.295717 1.035018 0.326011 11.00000 -1.20000 AFIX 0 C12 1 0.336706 0.841075 0.284092 11.00000 0.03628 0.02854 = 0.01715 0.00407 0.00473 0.00800 AFIX 23 H12A 2 0.395410 0.791330 0.283809 11.00000 -1.20000 H12B 2 0.295704 0.751169 0.289065 11.00000 -1.20000 AFIX 0 C13 1 0.548975 0.997684 0.118966 11.00000 0.02112 0.01974 = 0.02284 -0.00284 0.00154 -0.00297 C14 1 0.602463 0.921227 0.088322 11.00000 0.03695 0.02576 = 0.02933 -0.00237 0.01722 -0.00078 AFIX 43 H14 2 0.623250 0.811122 0.097585 11.00000 -1.20000 AFIX 0 C15 1 0.625248 1.004473 0.044768 11.00000 0.04310 0.03870 = 0.03463 -0.00833 0.02051 -0.00912 AFIX 43 H15 2 0.661932 0.951846 0.024122 11.00000 -1.20000 AFIX 0 C16 1 0.595041 1.164484 0.030842 11.00000 0.03750 0.03996 = 0.02490 0.00275 0.00277 -0.01617 AFIX 43 H16 2 0.610026 1.220887 0.000221 11.00000 -1.20000 AFIX 0 C17 1 0.543284 1.241960 0.061344 11.00000 0.03177 0.02714 = 0.03301 0.00591 0.00019 -0.00335 AFIX 43 H17 2 0.523139 1.352365 0.051978 11.00000 -1.20000 AFIX 0 C18 1 0.520480 1.160329 0.105421 11.00000 0.02218 0.02777 = 0.02721 0.00160 0.00178 0.00047 AFIX 43 H18 2 0.485281 1.214986 0.126613 11.00000 -1.20000 AFIX 0 C19 1 0.609589 0.898857 0.237755 11.00000 0.01840 0.02115 = 0.02003 0.00235 0.00521 -0.00007 C20 1 0.612591 1.019048 0.279324 11.00000 0.02493 0.01884 = 0.02655 0.00183 0.00570 0.00040 AFIX 43 H20 2 0.564019 1.095193 0.274681 11.00000 -1.20000 AFIX 0 C21 1 0.685679 1.028599 0.327338 11.00000 0.03111 0.02436 = 0.02315 -0.00420 0.00595 -0.00539 AFIX 43 H21 2 0.686871 1.110470 0.355756 11.00000 -1.20000 AFIX 0 C22 1 0.756990 0.919780 0.334231 11.00000 0.02264 0.03365 = 0.02445 0.00244 -0.00011 -0.00375 AFIX 43 H22 2 0.807660 0.928020 0.367002 11.00000 -1.20000 AFIX 0 C23 1 0.754699 0.799210 0.293595 11.00000 0.02406 0.04196 = 0.03241 0.00062 0.00341 0.01062 AFIX 43 H23 2 0.803460 0.723347 0.298563 11.00000 -1.20000 AFIX 0 C24 1 0.681164 0.788467 0.245369 11.00000 0.02801 0.03115 = 0.02643 -0.00451 0.00578 0.00441 AFIX 43 H24 2 0.679785 0.705118 0.217408 11.00000 -1.20000 AFIX 0 N1 3 0.330167 0.706554 0.162490 11.00000 0.01893 0.01873 = 0.02225 -0.00028 0.00657 -0.00084 N2 3 0.432162 0.982222 0.187275 11.00000 0.02121 0.01457 = 0.02708 -0.00331 0.00677 0.00003 N3 3 0.501913 0.696037 0.155970 11.00000 0.01825 0.01640 = 0.02481 -0.00310 0.00412 0.00096 O1 4 0.379308 0.548613 0.080907 11.00000 0.02632 0.02091 = 0.01839 -0.00372 0.00540 -0.00573 O2 4 0.266409 1.003377 0.131453 11.00000 0.01748 0.02273 = 0.02266 0.00252 0.00183 -0.00005 O3 4 0.416837 0.430351 0.174694 11.00000 0.03122 0.01588 = 0.01808 -0.00030 0.00668 0.00086 O4 4 0.510636 0.398082 0.328382 11.00000 0.03551 0.02850 = 0.01721 0.00453 0.00282 0.00229 O5 4 0.524086 0.682986 0.400688 11.00000 0.02420 0.02485 = 0.03341 -0.00186 0.00927 -0.00046 O6 4 0.363580 0.873571 0.384194 11.00000 0.02499 0.03607 = 0.01925 0.00111 0.00309 0.00036 O7 4 0.298020 0.928267 0.230750 11.00000 0.02564 0.02303 = 0.01978 0.00162 0.00670 0.00505 F1 5 0.350044 0.395114 -0.023164 11.00000 0.04088 0.04466 = 0.02768 -0.00971 0.01024 0.00947 F2 5 0.215478 0.323797 -0.022942 11.00000 0.05528 0.04555 = 0.03068 -0.00763 -0.00071 -0.02812 F3 5 0.251012 0.580294 -0.025123 11.00000 0.03551 0.03271 = 0.02900 0.00345 0.00167 0.00604 F4 5 0.186243 0.792479 0.041560 11.00000 0.04621 0.05424 = 0.04258 -0.02293 -0.00118 0.02111 F5 5 0.145933 1.043399 0.021713 11.00000 0.04981 0.05413 = 0.02619 0.01075 0.00080 -0.00515 F6 5 0.053347 0.871468 0.042258 11.00000 0.02922 0.04096 = 0.03818 -0.00693 -0.00602 -0.00321 P1 6 0.408513 0.607111 0.145971 11.00000 0.02110 0.01721 = 0.01812 -0.00059 0.00404 0.00036 P2 6 0.337449 0.897440 0.177732 11.00000 0.01848 0.01937 = 0.01826 -0.00039 0.00334 0.00176 P3 6 0.515996 0.887282 0.174119 11.00000 0.01747 0.02002 = 0.02112 -0.00256 0.00370 0.00073 HKLF 4 REM 01SRC946 in P2(1)/n REM R1 = 0.0496 for 3777 Fo > 4sig(Fo) and 0.1175 for all 6488 data REM 389 parameters refined using 0 restraints END WGHT 0.0447 0.0000 REM Highest difference peak 0.377, deepest hole -0.375, 1-sigma level 0.077 Q1 1 0.5618 0.8737 0.2173 11.00000 0.05 0.38 Q2 1 0.4410 0.6031 0.2073 11.00000 0.05 0.34 Q3 1 0.3395 0.3272 0.1803 11.00000 0.05 0.33 Q4 1 0.5794 0.5997 0.1412 11.00000 0.05 0.31 Q5 1 0.4796 0.6193 0.1679 11.00000 0.05 0.31 Q6 1 0.7750 0.8500 0.3927 11.00000 0.05 0.31 Q7 1 0.2495 0.8772 0.0068 11.00000 0.05 0.29 Q8 1 0.5405 0.3981 0.4133 11.00000 0.05 0.29 Q9 1 0.3412 0.4808 0.0705 11.00000 0.05 0.28 Q10 1 0.7343 0.7835 0.1712 11.00000 0.05 0.28