TITL 02SRC277 in Cmc2(1) CELL 0.71073 20.1599 11.7656 8.7964 90.000 90.000 90.000 ZERR 4.00 0.0010 0.0006 0.0005 0.000 0.000 0.000 LATT -7 SYMM - X, - Y, 1/2 + Z SYMM X, - Y, 1/2 + Z SYMM - X, Y, Z SFAC C H N F P CL O UNIT 48 64 16 32 12 4 16 MERG 2 OMIT -3.00 55.00 OMIT 16 2 5 OMIT 9 11 4 OMIT 6 10 3 OMIT 1 7 8 ISOR C6 FMAP 2 PLAN 10 SIZE 0.03 0.10 0.12 ACTA BOND $H CONF L.S. 4 TEMP -123.00 WGHT 0.056900 0.832700 EXTI 0.001377 FVAR 0.16189 C1 1 0.323134 0.304360 0.073913 11.00000 0.02627 0.03808 = 0.04089 0.00128 -0.00230 0.00973 AFIX 23 H1A 2 0.310598 0.385642 0.069284 11.00000 -1.20000 H1B 2 0.309893 0.274327 0.174571 11.00000 -1.20000 AFIX 0 C2 1 0.287999 0.239913 -0.049221 11.00000 0.02777 0.05178 = 0.03546 0.00436 0.00119 0.00856 C3 1 0.292364 0.109396 -0.041208 11.00000 0.03329 0.04974 = 0.03338 -0.00324 -0.00807 -0.00237 C4 1 0.361685 0.059698 -0.024828 11.00000 0.03573 0.03916 = 0.04414 -0.01128 -0.00869 0.00442 AFIX 23 H4A 2 0.360298 -0.023869 -0.037589 11.00000 -1.20000 H4B 2 0.391497 0.091793 -0.103284 11.00000 -1.20000 AFIX 0 C5 1 0.440041 0.382417 0.596705 11.00000 0.06414 0.05039 = 0.03994 -0.00414 0.01479 0.01079 AFIX 23 H5A 2 0.408967 0.426058 0.531992 11.00000 -1.20000 H5B 2 0.416937 0.314202 0.635921 11.00000 -1.20000 AFIX 0 C6 1 0.464633 0.452525 0.721793 11.00000 0.11527 0.15020 = 0.09317 -0.08016 -0.02635 0.04608 AFIX 23 H6A 2 0.448078 0.531278 0.710326 11.00000 -1.20000 H6B 2 0.448078 0.422212 0.819687 11.00000 -1.20000 AFIX 0 N1 3 0.500000 0.184976 0.059101 10.50000 0.02147 0.04254 = 0.03490 -0.01184 0.00000 0.00000 N2 3 0.432354 0.220010 0.321491 11.00000 0.02313 0.04574 = 0.03344 -0.01051 0.00067 0.00117 N3 3 0.500000 0.349963 0.510068 10.50000 0.04297 0.03138 = 0.03271 -0.00471 0.00000 0.00000 F1 4 0.312598 0.271091 -0.188076 11.00000 0.04867 0.06559 = 0.03656 0.00856 0.00101 0.00883 F2 4 0.222965 0.269764 -0.049932 11.00000 0.02919 0.06283 = 0.05575 -0.00221 -0.00665 0.01301 F3 4 0.253665 0.076354 0.076481 11.00000 0.03351 0.05019 = 0.05977 0.01161 -0.00352 -0.00816 F4 4 0.264784 0.065339 -0.169465 11.00000 0.05337 0.06610 = 0.05447 -0.01727 -0.02445 0.00717 P1 5 0.431963 0.196873 0.145571 11.00000 0.02120 0.03076 = 0.03369 -0.00344 -0.00106 0.00061 P2 5 0.500000 0.233381 0.412130 10.50000 0.02753 0.02872 = 0.03070 -0.00267 0.00000 0.00000 CL1 6 0.500000 0.107198 0.573189 10.50000 0.04824 0.03125 = 0.05572 0.01119 0.00000 0.00000 O1 7 0.393201 0.292980 0.054855 11.00000 0.02655 0.03906 = 0.04043 0.00292 -0.00262 0.00146 O2 7 0.385424 0.088168 0.124060 11.00000 0.02512 0.03551 = 0.04056 -0.00253 -0.00699 0.00027 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 02SRC277 in Cmc2(1) REM R1 = 0.0413 for 1689 Fo > 4sig(Fo) and 0.0568 for all 2027 data REM 152 parameters refined using 7 restraints END WGHT 0.0558 0.4577 REM Highest difference peak 0.405, deepest hole -0.394, 1-sigma level 0.072 Q1 1 0.5000 0.4003 0.7624 10.50000 0.05 0.41 Q2 1 0.5000 0.3464 0.8810 10.50000 0.05 0.30 Q3 1 0.5000 0.1591 0.4390 10.50000 0.05 0.30 Q4 1 0.4389 0.4435 0.7242 11.00000 0.05 0.28 Q5 1 0.5000 0.2423 0.5818 10.50000 0.05 0.27 Q6 1 0.3980 0.3812 0.0278 11.00000 0.05 0.27 Q7 1 0.5000 0.2358 0.0549 10.50000 0.05 0.26 Q8 1 0.3721 -0.1160 0.0866 11.00000 0.05 0.26 Q9 1 0.3696 0.2485 -0.1358 11.00000 0.05 0.25 Q10 1 0.3899 0.1553 0.0292 11.00000 0.05 0.25