TITL 07skc0001pbca in Pbca CELL 0.71073 13.3732 8.5025 27.6932 90.000 90.000 90.000 ZERR 8.00 0.0016 0.0009 0.0034 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 96 224 16 48 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N25 O1A HTAB N25 O2 HTAB N35 O3 HTAB N35 O4B EQIV_$1 -x+3/2, y+1/2, z HTAB O2 O4B_$1 HTAB N25 O2_$1 EQIV_$2 -x+1, -y, -z+1 HTAB O3 O1B_$2 EQIV_$3 x, y+1, z HTAB N25 O4A_$3 EQIV_$4 x+1/2, -y+1/2, -z+1 HTAB N35 O1B_$4 EQIV_$5 -x+3/2, y-1/2, z HTAB N35 O1A_$5 FMAP 2 PLAN 10 SIZE 0.02 0.09 0.11 ACTA 50 BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 19.303200 FVAR 0.50782 MOLE 1 C1 1 0.505259 0.237199 0.432446 11.00000 0.03192 0.02782 = 0.01720 0.00403 -0.00844 0.00118 C2 1 0.560154 0.097090 0.408753 11.00000 0.03075 0.03275 = 0.02277 -0.00640 0.00053 0.00253 AFIX 13 H2 2 0.515128 0.055042 0.382975 11.00000 -1.20000 AFIX 0 C3 1 0.578035 -0.036061 0.444477 11.00000 0.02476 0.03199 = 0.02367 0.00172 -0.00965 -0.00716 AFIX 13 H3 2 0.511462 -0.078837 0.454372 11.00000 -1.20000 AFIX 0 C4 1 0.637122 -0.168881 0.421120 11.00000 0.03475 0.02314 = 0.02742 0.00579 0.00252 -0.00496 O1A 4 0.543444 0.371047 0.427956 11.00000 0.02951 0.02747 = 0.03323 0.00040 0.00227 0.00167 O1B 4 0.424249 0.208472 0.453863 11.00000 0.03098 0.03545 = 0.03007 0.00013 0.00607 -0.00042 O2 4 0.650344 0.143672 0.385858 11.00000 0.02261 0.03674 = 0.02741 0.00024 0.00176 -0.00112 AFIX 147 H20 2 0.691532 0.173686 0.406823 11.00000 -1.50000 AFIX 0 O3 4 0.625881 0.025740 0.486568 11.00000 0.03340 0.02972 = 0.02218 0.00309 -0.00304 0.00202 AFIX 147 H3O 2 0.623206 -0.040950 0.508909 11.00000 -1.50000 AFIX 0 O4A 4 0.599935 -0.224768 0.383021 11.00000 0.03924 0.03448 = 0.03371 -0.01242 -0.00720 0.00774 O4B 4 0.717079 -0.212413 0.440960 11.00000 0.02320 0.04008 = 0.03642 -0.00129 -0.00249 0.00911 MOLE 2 C21 1 0.408652 0.431261 0.229511 11.00000 0.04158 0.08529 = 0.03366 -0.00430 -0.00517 -0.00222 AFIX 137 H21A 2 0.373366 0.349960 0.247919 11.00000 -1.50000 H21B 2 0.399562 0.412314 0.194882 11.00000 -1.50000 H21C 2 0.381609 0.534862 0.237878 11.00000 -1.50000 AFIX 0 C22 1 0.518372 0.426113 0.241578 11.00000 0.03637 0.05654 = 0.03276 -0.00184 0.00259 0.00360 AFIX 23 H22A 2 0.553635 0.506550 0.222133 11.00000 -1.20000 H22B 2 0.545318 0.321921 0.232341 11.00000 -1.20000 AFIX 0 C23 1 0.540326 0.454798 0.294651 11.00000 0.03503 0.04454 = 0.02541 -0.00118 -0.00137 -0.00266 AFIX 23 H23A 2 0.511426 0.557341 0.304243 11.00000 -1.20000 H23B 2 0.507254 0.372062 0.314085 11.00000 -1.20000 AFIX 0 C24 1 0.651083 0.454987 0.305934 11.00000 0.03350 0.03727 = 0.02380 -0.00199 0.00317 0.00615 AFIX 23 H24A 2 0.679501 0.350236 0.298496 11.00000 -1.20000 H24B 2 0.685157 0.533416 0.285261 11.00000 -1.20000 AFIX 0 N25 3 0.669449 0.492475 0.356671 11.00000 0.02528 0.03143 = 0.02829 -0.00175 -0.00208 0.00332 AFIX 137 H25A 2 0.640807 0.417719 0.375689 11.00000 -1.50000 H25B 2 0.642478 0.588044 0.363685 11.00000 -1.50000 H25C 2 0.736495 0.495004 0.362229 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.761236 -0.178259 0.669057 11.00000 0.05392 0.07451 = 0.03902 0.00984 0.00285 -0.00665 AFIX 137 H31A 2 0.769096 -0.071205 0.681609 11.00000 -1.50000 H31B 2 0.780313 -0.254169 0.694042 11.00000 -1.50000 H31C 2 0.691325 -0.195489 0.659863 11.00000 -1.50000 AFIX 0 C32 1 0.827876 -0.199834 0.625104 11.00000 0.04346 0.04713 = 0.03523 0.00519 -0.00381 -0.00754 AFIX 23 H32A 2 0.816843 -0.306101 0.611499 11.00000 -1.20000 H32B 2 0.898741 -0.192639 0.635206 11.00000 -1.20000 AFIX 0 C33 1 0.807643 -0.077141 0.586051 11.00000 0.03382 0.04257 = 0.02355 -0.00219 -0.00186 -0.00483 AFIX 23 H33A 2 0.734879 -0.072454 0.579631 11.00000 -1.20000 H33B 2 0.829053 0.027485 0.597850 11.00000 -1.20000 AFIX 0 C34 1 0.861954 -0.114103 0.539697 11.00000 0.02811 0.03584 = 0.03089 -0.00128 -0.00600 -0.00370 AFIX 23 H34A 2 0.934436 -0.124125 0.546284 11.00000 -1.20000 H34B 2 0.837887 -0.215890 0.526801 11.00000 -1.20000 AFIX 0 N35 3 0.845292 0.012369 0.502800 11.00000 0.02781 0.03766 = 0.03104 -0.00551 -0.00320 -0.00195 AFIX 137 H35A 2 0.881081 -0.010037 0.475711 11.00000 -1.50000 H35B 2 0.865572 0.106493 0.514996 11.00000 -1.50000 H35C 2 0.779114 0.017376 0.495307 11.00000 -1.50000 HKLF 4 REM 07skc0001pbca in Pbca REM R1 = 0.1244 for 1695 Fo > 4sig(Fo) and 0.2187 for all 3058 data REM 187 parameters refined using 0 restraints END WGHT 0.0000 19.2434 REM Highest difference peak 0.454, deepest hole -0.346, 1-sigma level 0.090 Q1 1 0.3992 0.1533 0.4815 11.00000 0.05 0.45 Q2 1 0.3456 0.1798 0.4599 11.00000 0.05 0.41 Q3 1 0.6798 0.2798 0.3185 11.00000 0.05 0.35 Q4 1 0.7663 0.4275 0.2969 11.00000 0.05 0.34 Q5 1 0.3608 0.4989 0.1924 11.00000 0.05 0.32 Q6 1 0.5418 0.3051 0.4503 11.00000 0.05 0.32 Q7 1 0.4359 0.2063 0.4078 11.00000 0.05 0.32 Q8 1 0.6581 0.4992 0.4129 11.00000 0.05 0.32 Q9 1 0.4652 -0.0947 0.3716 11.00000 0.05 0.31 Q10 1 0.6427 0.0264 0.4417 11.00000 0.05 0.31