TITL 90MZ09 in P-1 CELL 0.71069 8.6400 9.9400 14.4730 72.980 80.270 73.730 ZERR 1.00 0.0010 0.0030 0.0050 0.050 0.020 0.030 LATT 1 SFAC C H N S UNIT 48 30 12 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.84 FMAP 2 PLAN 25 ACTA 55.00 BOND $H L.S. 20 TEMP 20.00 WGHT 0.130900 0.861000 FVAR 10.25464 S3 4 0.913448 0.861038 0.143901 11.00000 0.03473 0.05263 = 0.06471 -0.03049 0.00287 -0.00114 S2 4 0.707903 0.933376 -0.016304 11.00000 0.03377 0.06197 = 0.07792 -0.00987 -0.00958 0.00491 S1 4 1.043844 0.738898 -0.016062 11.00000 0.03129 0.05122 = 0.04013 -0.01140 -0.00048 -0.00013 C4 1 1.192712 0.734517 0.237433 11.00000 0.04538 0.06898 = 0.05501 -0.02750 -0.00656 -0.01038 AFIX 33 H4A 2 1.193687 0.640452 0.280754 11.00000 -1.50000 H4B 2 1.136793 0.808015 0.270310 11.00000 -1.50000 H4C 2 1.302000 0.742866 0.216848 11.00000 -1.50000 AFIX 0 C1 1 1.335308 0.597138 0.064910 11.00000 0.03615 0.06696 = 0.04883 -0.01823 -0.00232 0.00908 AFIX 33 H1A 2 1.415262 0.652015 0.053412 11.00000 -1.50000 H1B 2 1.343426 0.556490 0.011215 11.00000 -1.50000 H1C 2 1.353272 0.520366 0.123330 11.00000 -1.50000 AFIX 0 C7 1 0.795146 0.500986 0.173813 11.00000 0.04636 0.03608 = 0.04218 -0.00989 0.00610 -0.01805 C22 1 0.610390 0.039060 0.418688 11.00000 0.03167 0.02102 = 0.03701 -0.01226 0.00166 -0.00757 C19 1 0.669254 0.146085 0.243428 11.00000 0.04421 0.04213 = 0.03826 -0.01252 0.00905 -0.01495 C23 1 0.441608 0.069376 0.409542 11.00000 0.03336 0.02554 = 0.02834 -0.00597 -0.00378 -0.00571 AFIX 43 H23 2 0.403033 0.116058 0.349144 11.00000 -1.20000 AFIX 0 C15 1 0.780351 0.324238 0.443517 11.00000 0.02606 0.03854 = 0.03840 -0.01130 -0.00538 -0.00811 AFIX 43 H15 2 0.889115 0.302945 0.453444 11.00000 -1.20000 AFIX 0 C10 1 0.730972 0.393232 0.348252 11.00000 0.03542 0.02623 = 0.03461 -0.01172 -0.00087 -0.00909 C13 1 0.502868 0.319601 0.508038 11.00000 0.03213 0.02694 = 0.03422 -0.01206 -0.00256 -0.00771 C14 1 0.671149 0.289257 0.519771 11.00000 0.03697 0.03587 = 0.02941 -0.01024 -0.00686 -0.00827 AFIX 43 H14 2 0.706549 0.244472 0.581149 11.00000 -1.20000 AFIX 0 C24 1 0.336107 0.031208 0.487600 11.00000 0.02823 0.02962 = 0.03566 -0.01003 -0.00217 -0.00748 AFIX 43 H24 2 0.226686 0.051493 0.479513 11.00000 -1.20000 AFIX 0 C11 1 0.562669 0.422489 0.336051 11.00000 0.03588 0.02657 = 0.03485 -0.00643 -0.00892 -0.00549 AFIX 43 H11 2 0.527739 0.465993 0.274457 11.00000 -1.20000 AFIX 0 N2 3 1.149397 0.379149 0.282544 11.00000 0.03852 0.07995 = 0.06868 -0.01250 -0.00031 -0.02008 N1 3 0.758638 0.557128 0.097389 11.00000 0.07167 0.06355 = 0.03815 -0.00021 -0.00853 -0.02466 C16 1 0.390338 0.284259 0.586538 11.00000 0.03272 0.03322 = 0.03635 -0.01456 -0.00147 -0.00809 C18 1 0.435327 0.217389 0.683011 11.00000 0.03352 0.04304 = 0.03881 -0.01501 0.00486 -0.01334 N5 3 0.630537 0.199941 0.165821 11.00000 0.07730 0.07294 = 0.03681 -0.00281 0.00264 -0.02473 C9 1 1.012101 0.401395 0.278068 11.00000 0.04375 0.04324 = 0.04444 -0.01190 0.00446 -0.01848 C12 1 0.453826 0.388395 0.411808 11.00000 0.03136 0.03061 = 0.03693 -0.01125 -0.00714 -0.00533 AFIX 43 H12 2 0.345142 0.409712 0.401697 11.00000 -1.20000 AFIX 0 C8 1 0.843776 0.431664 0.269767 11.00000 0.03704 0.03509 = 0.03911 -0.01198 -0.00075 -0.01044 C20 1 0.720374 0.078293 0.337723 11.00000 0.03643 0.03235 = 0.03598 -0.01300 0.00454 -0.01007 C2 1 1.170522 0.694331 0.075435 11.00000 0.02829 0.04329 = 0.04017 -0.00669 0.00211 -0.00457 N6 3 1.026263 0.026539 0.345766 11.00000 0.04214 0.06803 = 0.08141 -0.03083 0.01015 -0.01588 C3 1 1.107463 0.753683 0.150193 11.00000 0.03619 0.03734 = 0.04708 -0.01402 0.00203 -0.00877 C6 1 0.729980 0.857320 -0.116620 11.00000 0.05661 0.09205 = 0.06607 -0.00375 -0.02325 -0.00775 AFIX 33 H6D 2 0.823932 0.876720 -0.158925 11.00000 -1.50000 H6E 2 0.635610 0.899959 -0.151638 11.00000 -1.50000 H6F 2 0.742276 0.754362 -0.093267 11.00000 -1.50000 AFIX 0 C5 1 0.885070 0.845257 0.034748 11.00000 0.02826 0.03552 = 0.05556 -0.00715 0.00213 -0.00802 C21 1 0.888389 0.049574 0.343709 11.00000 0.04150 0.03810 = 0.04608 -0.01996 0.01190 -0.01416 C17 1 0.221519 0.313204 0.577000 11.00000 0.04032 0.03551 = 0.03499 -0.01207 0.00222 -0.01218 N3 3 0.085420 0.333765 0.572131 11.00000 0.03910 0.06648 = 0.06641 -0.01842 -0.00117 -0.01294 N4 3 0.466005 0.163979 0.760965 11.00000 0.05178 0.07424 = 0.03447 -0.00467 -0.00270 -0.02115 HKLF 4 REM 90MZ09 in P-1 REM R1 = 0.0593 for 2385 Fo > 4sig(Fo) and 0.0593 for all 2385 data REM 298 parameters refined using 0 restraints END WGHT 0.1324 0.8266 REM Highest difference peak 0.555, deepest hole -0.394, 1-sigma level 0.104 Q1 1 0.8705 0.8953 0.0873 11.00000 0.05 0.56 Q2 1 0.7939 0.9426 -0.0034 11.00000 0.05 0.40 Q3 1 0.6327 0.8825 0.0163 11.00000 0.05 0.38 Q4 1 0.7173 0.9499 -0.0723 11.00000 0.05 0.34 Q5 1 1.0804 0.6839 0.0584 11.00000 0.05 0.33 Q6 1 0.6320 0.0188 0.4528 11.00000 0.05 0.33 Q7 1 0.7596 0.3454 0.4242 11.00000 0.05 0.33 Q8 1 1.1024 0.4371 0.2576 11.00000 0.05 0.32 Q9 1 0.9912 0.0648 0.3070 11.00000 0.05 0.31 Q10 1 1.1808 0.7070 0.0920 11.00000 0.05 0.30 Q11 1 1.1255 0.7624 0.0079 11.00000 0.05 0.29 Q12 1 1.1821 0.3047 0.3656 11.00000 0.05 0.29 Q13 1 0.5844 0.0640 0.1550 11.00000 0.05 0.28 Q14 1 1.0028 0.7728 -0.0753 11.00000 0.05 0.28 Q15 1 1.0211 0.8528 0.1363 11.00000 0.05 0.28 Q16 1 0.8062 0.4818 0.2190 11.00000 0.05 0.28 Q17 1 0.7434 0.3308 0.4820 11.00000 0.05 0.27 Q18 1 1.0021 0.7925 0.0200 11.00000 0.05 0.27 Q19 1 1.0797 0.6341 -0.0577 11.00000 0.05 0.27 Q20 1 0.6384 0.9097 -0.0327 11.00000 0.05 0.27 Q21 1 0.4267 -0.1229 0.4413 11.00000 0.05 0.26 Q22 1 0.8677 0.6141 0.0527 11.00000 0.05 0.26 Q23 1 0.3751 0.1448 0.8171 11.00000 0.05 0.25 Q24 1 1.1444 0.7607 0.2041 11.00000 0.05 0.25 Q25 1 0.9670 0.2343 0.3243 11.00000 0.05 0.24