TITL 2007may0017 in Pna2(1) CELL 0.71073 7.8484 8.3983 24.1255 90.000 90.000 90.000 ZERR 8.00 0.0006 0.0007 0.0018 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 O UNIT 72 80 24 MERG 4 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA EQIV $1 x + 1/2, -y - 1/2, z HTAB O4 O1_$1 HTAB O1 O4 DFIX 0.84 0.02 O1 H1O O4 H2O BOND $H L.S. 6 SIZE 0.1 0.08 0.02 TEMP -153.00 WGHT 0.142000 2.635000 FVAR 0.53230 MOLE 1 C1 1 -0.006138 0.074680 0.266208 11.00000 0.03876 0.03058 = 0.04788 -0.00058 -0.00647 -0.00133 AFIX 23 H1A 2 0.079898 0.149556 0.281079 11.00000 -1.20000 H1B 2 -0.120091 0.114306 0.277133 11.00000 -1.20000 AFIX 0 C2 1 0.005967 0.072399 0.203749 11.00000 0.03742 0.02211 = 0.04214 0.00113 0.00387 0.00572 C3 1 0.145806 0.141130 0.176644 11.00000 0.04266 0.02808 = 0.04417 0.00241 0.00582 -0.00647 AFIX 43 H3 2 0.234317 0.189284 0.197632 11.00000 -1.20000 AFIX 0 C4 1 0.155178 0.138943 0.119122 11.00000 0.04926 0.02666 = 0.07058 0.00136 0.01390 -0.00637 AFIX 43 H4 2 0.249741 0.186451 0.100936 11.00000 -1.20000 AFIX 0 C5 1 0.028337 0.068391 0.088355 11.00000 0.06052 0.02998 = 0.03735 -0.00090 0.01157 0.00330 AFIX 43 H5 2 0.034151 0.069380 0.049024 11.00000 -1.20000 AFIX 0 C6 1 -0.107997 -0.004160 0.114795 11.00000 0.05553 0.02376 = 0.03468 0.00058 0.00008 0.00432 C7 1 -0.346348 -0.171090 0.112025 11.00000 0.06104 0.06728 = 0.06142 0.00443 -0.00931 -0.03283 AFIX 23 H7A 2 -0.294217 -0.275705 0.120396 11.00000 -1.20000 H7B 2 -0.447968 -0.190142 0.088636 11.00000 -1.20000 AFIX 0 C8 1 -0.400118 -0.095705 0.164185 11.00000 0.04729 0.07243 = 0.04998 -0.00215 -0.00527 -0.01755 AFIX 23 H8A 2 -0.457838 0.006409 0.155953 11.00000 -1.20000 H8B 2 -0.482598 -0.165753 0.183404 11.00000 -1.20000 AFIX 0 C9 1 -0.118670 -0.001030 0.172148 11.00000 0.03772 0.02818 = 0.03987 0.00065 0.00377 0.00749 O1 3 0.020570 -0.080022 0.290424 11.00000 0.04211 0.03545 = 0.04685 0.00638 -0.00239 -0.00021 O2 3 -0.227530 -0.077069 0.081846 11.00000 0.05267 0.04145 = 0.03389 0.00003 -0.00346 -0.00472 O3 3 -0.255335 -0.066619 0.200111 11.00000 0.03998 0.03854 = 0.03913 0.00270 -0.00149 -0.00544 H1O 2 0.120022 -0.096449 0.279139 11.00000 0.06732 MOLE 2 C10 1 0.471689 -0.044951 0.309572 11.00000 0.04607 0.03592 = 0.04442 0.00158 -0.00462 -0.00993 AFIX 23 H10A 2 0.451980 0.067156 0.298627 11.00000 -1.20000 H10B 2 0.587776 -0.074494 0.297245 11.00000 -1.20000 AFIX 0 C11 1 0.464285 -0.056175 0.372011 11.00000 0.03258 0.02521 = 0.04580 0.00288 0.00141 0.00328 C12 1 0.335856 -0.135519 0.400739 11.00000 0.03327 0.03751 = 0.05694 -0.00714 -0.00390 -0.00104 AFIX 43 H12 2 0.245647 -0.184093 0.380653 11.00000 -1.20000 AFIX 0 C13 1 0.337279 -0.144857 0.457888 11.00000 0.03895 0.04083 = 0.04937 0.00363 0.01263 -0.00039 AFIX 43 H13 2 0.247507 -0.198227 0.476663 11.00000 -1.20000 AFIX 0 C14 1 0.467631 -0.077488 0.487745 11.00000 0.05137 0.03418 = 0.03485 0.00457 0.00291 -0.00172 AFIX 43 H14 2 0.469038 -0.085904 0.527011 11.00000 -1.20000 AFIX 0 C15 1 0.596961 0.002704 0.460510 11.00000 0.03148 0.02645 = 0.04378 -0.00126 0.00412 -0.00035 C16 1 0.835507 0.175881 0.461651 11.00000 0.04539 0.04517 = 0.03947 0.00162 -0.00602 -0.01082 AFIX 23 H16A 2 0.942682 0.191405 0.482605 11.00000 -1.20000 H16B 2 0.780671 0.281110 0.456769 11.00000 -1.20000 AFIX 0 C17 1 0.874013 0.104700 0.406149 11.00000 0.03199 0.04084 = 0.05397 -0.00367 0.00271 -0.00399 AFIX 23 H17A 2 0.957505 0.172470 0.386410 11.00000 -1.20000 H17B 2 0.925262 -0.002045 0.411164 11.00000 -1.20000 AFIX 0 C18 1 0.594802 0.012949 0.402175 11.00000 0.03887 0.02429 = 0.03748 0.00405 -0.00196 -0.00068 O4 3 0.352377 -0.142583 0.281471 11.00000 0.04590 0.02874 = 0.04999 -0.00702 -0.01052 0.00114 O5 3 0.723298 0.071405 0.492158 11.00000 0.05396 0.04205 = 0.03456 0.00134 -0.00179 -0.00363 O6 3 0.723261 0.091399 0.374005 11.00000 0.03847 0.04087 = 0.03688 -0.00013 -0.00236 -0.00609 H2O 2 0.382117 -0.238616 0.284212 11.00000 0.06695 HKLF 4 REM 2007may0017 in Pna2(1) REM R1 = 0.0938 for 1548 Fo > 4sig(Fo) and 0.1106 for all 1831 data REM 225 parameters refined using 3 restraints END WGHT 0.1223 3.5041 REM Highest difference peak 0.495, deepest hole -0.382, 1-sigma level 0.085 Q1 1 -0.3486 -0.1932 0.1709 11.00000 0.05 0.50 Q2 1 -0.4127 -0.0770 0.1204 11.00000 0.05 0.48 Q3 1 -0.2707 -0.0737 0.2398 11.00000 0.05 0.46 Q4 1 0.7243 0.0800 0.5278 11.00000 0.05 0.43 Q5 1 -0.1874 -0.0859 0.0503 11.00000 0.05 0.37