TITL 2007may0018 in Pna2(1) CELL 0.71073 9.8821 10.9251 7.1627 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0005 0.0003 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N UNIT 36 40 8 MERG 4 OMIT -3.00 55.00 OMIT 2 2 0 OMIT 1 1 1 OMIT 1 1 -1 FMAP 2 PLAN 5 DFIX 0.88 0.02 N2 H1N N2 H2N ACTA BOND $H L.S. 6 SIZE 0.3 0.1 0.1 TEMP -153.00 WGHT 0.079000 0.100800 EXTI 0.111681 FVAR 1.59107 C1 1 0.165389 1.067113 0.347764 11.00000 0.02780 0.03451 = 0.03342 0.00877 0.00523 0.00606 AFIX 43 H1 2 0.094537 1.123721 0.323664 11.00000 -1.20000 AFIX 0 C2 1 0.230570 1.053788 0.516253 11.00000 0.03832 0.03200 = 0.02850 0.00316 0.00668 0.01198 AFIX 43 H2 2 0.213158 1.098468 0.627472 11.00000 -1.20000 AFIX 0 C3 1 0.330062 0.959257 0.491569 11.00000 0.02480 0.02157 = 0.02568 0.00110 0.00293 0.00007 C4 1 0.425114 0.903764 0.610299 11.00000 0.02771 0.02322 = 0.02963 0.00096 -0.00142 -0.00123 AFIX 43 H4 2 0.433085 0.929185 0.736659 11.00000 -1.20000 AFIX 0 C5 1 0.507156 0.811446 0.540842 11.00000 0.02141 0.02010 = 0.04381 0.00325 -0.00023 -0.00329 C6 1 0.496177 0.775286 0.352508 11.00000 0.02841 0.02126 = 0.05007 -0.00424 0.00846 0.00074 AFIX 43 H6 2 0.553799 0.712500 0.306681 11.00000 -1.20000 AFIX 0 C7 1 0.404055 0.828620 0.233124 11.00000 0.03357 0.02373 = 0.03367 -0.00623 0.00589 -0.00569 AFIX 43 H7 2 0.398040 0.803983 0.106199 11.00000 -1.20000 AFIX 0 C8 1 0.319821 0.919989 0.304449 11.00000 0.02134 0.02200 = 0.02815 0.00033 0.00035 -0.00500 C9 1 0.184068 0.983652 0.022439 11.00000 0.04329 0.05187 = 0.02840 0.00181 -0.00798 -0.00633 AFIX 137 H9A 2 0.098945 1.027622 0.001720 11.00000 -1.50000 H9B 2 0.174001 0.898480 -0.018180 11.00000 -1.50000 H9C 2 0.256511 1.022855 -0.049358 11.00000 -1.50000 AFIX 0 N1 3 0.217751 0.986611 0.219574 11.00000 0.02525 0.03130 = 0.02732 0.00451 -0.00159 -0.00288 N2 3 0.597194 0.749344 0.661763 11.00000 0.02590 0.03130 = 0.06100 0.01024 -0.00443 0.00184 H1N 2 0.633561 0.801656 0.749576 11.00000 -1.20000 H2N 2 0.668758 0.717591 0.603766 11.00000 -1.20000 HKLF 4 1.0 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 REM 2007may0018 in Pna2(1) REM R1 = 0.0371 for 886 Fo > 4sig(Fo) and 0.0414 for all 959 data REM 108 parameters refined using 3 restraints END WGHT 0.0442 0.1199 REM Highest difference peak 0.169, deepest hole -0.134, 1-sigma level 0.042 Q1 1 0.0762 1.0976 0.2610 11.00000 0.05 0.17 Q2 1 0.1641 1.0414 0.4463 11.00000 0.05 0.15 Q3 1 0.3466 0.8263 0.0218 11.00000 0.05 0.13 Q4 1 0.5846 0.7370 0.8221 11.00000 0.05 0.13 Q5 1 0.0849 0.9286 0.1417 11.00000 0.05 0.12