TITL 00SRC404 IN P2(1)/C CELL 0.71073 16.4884 10.8238 10.8189 90.000 108.896 90.000 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P S CL SE UNIT 76 56 8 4 4 4 4 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.20 0.20 0.20 ACTA HTAB 2.00000 BOND $H L.S. 4 TEMP -123.00 WGHT 0.023000 0.865400 EXTI 0.003768 FVAR 0.24851 SE1 7 0.180468 0.011186 0.167624 11.00000 0.03185 0.01934 = 0.02647 0.00109 0.01642 0.00231 S1 5 0.062293 0.016903 -0.174565 11.00000 0.02690 0.01875 = 0.02086 0.00352 0.00730 -0.00276 P1 4 0.251800 0.080132 0.051101 11.00000 0.02342 0.01736 = 0.02027 -0.00110 0.00805 -0.00016 CL1 6 -0.214549 0.006360 -0.627087 11.00000 0.02804 0.04202 = 0.02715 -0.00425 0.00390 -0.00297 N2 3 0.202223 0.171046 -0.071664 11.00000 0.02508 0.01911 = 0.02344 0.00135 0.00832 0.00027 N1 3 0.098548 0.219384 -0.266966 11.00000 0.02637 0.01541 = 0.02533 0.00191 0.00829 -0.00429 C1 1 -0.005522 0.069070 -0.326360 11.00000 0.02281 0.01911 = 0.01936 0.00127 0.00908 0.00319 C7 1 0.131527 0.145491 -0.161867 11.00000 0.02531 0.01458 = 0.02241 0.00076 0.01192 0.00148 C5 1 -0.019590 0.238385 -0.477374 11.00000 0.03148 0.01758 = 0.02475 0.00124 0.01218 0.00328 C3 1 -0.121463 0.072746 -0.523122 11.00000 0.02298 0.02783 = 0.02177 -0.00421 0.00840 0.00263 C12 1 0.393250 -0.114173 -0.128227 11.00000 0.02884 0.03452 = 0.02685 0.00146 0.01338 0.00377 C2 1 -0.078640 0.013314 -0.407286 11.00000 0.02855 0.02078 = 0.02281 -0.00023 0.01344 -0.00016 C11 1 0.358762 -0.231139 -0.137343 11.00000 0.03795 0.02946 = 0.02768 -0.00597 0.01222 0.00907 C15 1 0.360498 0.284994 0.093903 11.00000 0.03004 0.02793 = 0.03274 -0.00481 0.01114 -0.00384 C8 1 0.297912 -0.045211 -0.015122 11.00000 0.02239 0.02087 = 0.01766 -0.00109 0.00526 0.00206 C13 1 0.362321 -0.020570 -0.069002 11.00000 0.02440 0.02786 = 0.01965 0.00118 0.00616 -0.00062 C4 1 -0.092813 0.183460 -0.559099 11.00000 0.03192 0.02470 = 0.02044 0.00227 0.00907 0.00893 C10 1 0.295584 -0.256708 -0.083803 11.00000 0.04162 0.02240 = 0.04039 -0.00901 0.01848 -0.00390 C19 1 0.393103 0.133195 0.265274 11.00000 0.03613 0.03800 = 0.02765 -0.00493 0.00854 -0.00092 C14 1 0.341435 0.174233 0.142731 11.00000 0.02562 0.02254 = 0.02298 -0.00766 0.01098 -0.00106 C6 1 0.024157 0.180043 -0.360425 11.00000 0.02530 0.01769 = 0.02322 -0.00186 0.01010 0.00321 C18 1 0.463324 0.201805 0.336014 11.00000 0.03458 0.05136 = 0.02909 -0.01209 0.00494 -0.00120 C17 1 0.481512 0.311467 0.287014 11.00000 0.02763 0.05098 = 0.04103 -0.02563 0.01386 -0.01083 C9 1 0.265428 -0.163667 -0.022392 11.00000 0.03348 0.02446 = 0.03460 -0.00694 0.01853 -0.00359 C16 1 0.430754 0.352993 0.166722 11.00000 0.03920 0.03414 = 0.04796 -0.01283 0.02153 -0.01098 H13 2 0.384857 0.061372 -0.065816 11.00000 0.01795 H9 2 0.226699 -0.177706 0.019440 11.00000 0.03220 H5 2 0.001541 0.318257 -0.500599 11.00000 0.02758 H17 2 0.528714 0.354537 0.335778 11.00000 0.03451 H4 2 -0.120500 0.222221 -0.636197 11.00000 0.02882 H15 2 0.325189 0.310310 0.015835 11.00000 0.02806 H12 2 0.436349 -0.096699 -0.165815 11.00000 0.03650 H2 2 -0.098150 -0.059756 -0.385826 11.00000 0.02838 H19 2 0.375119 0.059934 0.301916 11.00000 0.04797 H18 2 0.496062 0.178876 0.418687 11.00000 0.05626 H6 2 0.124884 0.274954 -0.276768 11.00000 0.02017 H16 2 0.439573 0.425957 0.135419 11.00000 0.04657 H11 2 0.378206 -0.296105 -0.177086 11.00000 0.03309 H10 2 0.273911 -0.336486 -0.088798 11.00000 0.03637 HKLF 4 REM 00SRC404 IN P2(1)/C REM R1 = 0.0304 for 2775 Fo > 4sig(Fo) and 0.0375 for all 3229 data REM 283 parameters refined using 0 restraints END WGHT 0.0223 0.8752 REM Highest difference peak 0.424, deepest hole -0.520, 1-sigma level 0.077 Q1 1 0.2476 0.0182 0.2345 11.00000 0.05 0.42 Q2 1 0.4271 -0.0126 0.0445 11.00000 0.05 0.35 Q3 1 0.3400 -0.0345 -0.0184 11.00000 0.05 0.34 Q4 1 0.1065 0.0131 0.1080 11.00000 0.05 0.34 Q5 1 0.1095 -0.0140 0.0843 11.00000 0.05 0.34 Q6 1 0.5799 0.4850 0.3428 11.00000 0.05 0.32 Q7 1 0.2508 -0.0780 0.0471 11.00000 0.05 0.31 Q8 1 0.3033 0.1364 0.1093 11.00000 0.05 0.30 Q9 1 0.0210 0.0379 -0.2778 11.00000 0.05 0.30 Q10 1 0.2051 0.1377 -0.0260 11.00000 0.05 0.29 Q11 1 0.1092 0.0757 -0.1716 11.00000 0.05 0.29 Q12 1 -0.1492 0.0439 -0.5703 11.00000 0.05 0.28 Q13 1 0.3796 0.1464 0.1909 11.00000 0.05 0.28 Q14 1 0.4378 0.3416 0.2276 11.00000 0.05 0.27 Q15 1 0.3029 0.4841 0.0143 11.00000 0.05 0.27 Q16 1 -0.1603 0.0073 -0.7078 11.00000 0.05 0.27 Q17 1 0.4581 0.4786 0.1157 11.00000 0.05 0.27 Q18 1 0.2470 0.0755 0.1793 11.00000 0.05 0.26 Q19 1 0.1962 0.1553 -0.1016 11.00000 0.05 0.26 Q20 1 -0.2147 0.0484 -0.7448 11.00000 0.05 0.25