TITL 04skc0007p-1 in P-1 CELL 0.71073 7.3760 7.6241 10.2107 88.858 71.015 82.337 ZERR 2.00 0.0015 0.0025 0.0028 0.025 0.015 0.020 LATT 1 SFAC C H N O UNIT 16 28 4 14 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 H1W O1W H2W O1W DANG 1.35 0.02 H1W H2W SHEL 7 0.77 HTAB O2 O1A HTAB O3 O1W EQIV_$1 x, y+1, z HTAB N23 O3_$1 EQIV_$2 -x, -y, -z+2 HTAB N21 O2_$2 HTAB O2 O1A_$2 EQIV_$3 x, y-1, z HTAB O4B O1B_$3 EQIV_$4 -x+1, -y, -z+1 HTAB O1W O1B_$4 EQIV_$5 x+1, y, z HTAB O1W O4A_$5 FMAP 2 PLAN 5 SIZE 0.06 0.10 0.12 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.040500 0.191300 EXTI 0.025504 FVAR 1.04356 MOLE 1 C1 1 0.183374 0.101540 0.760787 11.00000 0.01713 0.02469 = 0.02702 -0.00522 -0.00817 0.00213 C2 1 0.143370 -0.074882 0.717635 11.00000 0.02475 0.02854 = 0.01715 0.00231 -0.00417 -0.00693 AFIX 13 H2 2 0.077582 -0.053326 0.646131 11.00000 -1.20000 AFIX 0 C3 1 0.332866 -0.198070 0.654137 11.00000 0.02356 0.02844 = 0.02273 0.00100 -0.00852 -0.00566 AFIX 13 H3 2 0.407012 -0.151545 0.562891 11.00000 -1.20000 AFIX 0 C4 1 0.282846 -0.379485 0.631800 11.00000 0.02385 0.02297 = 0.02524 -0.00183 -0.00118 -0.00417 O1B 4 0.276444 0.192197 0.659211 11.00000 0.03251 0.02781 = 0.02339 0.00385 -0.00898 -0.00913 O1A 4 0.126691 0.147337 0.884883 11.00000 0.02411 0.02803 = 0.02402 -0.00316 -0.00441 -0.00310 O2 4 0.021661 -0.161676 0.831273 11.00000 0.02644 0.03097 = 0.01937 -0.00168 -0.00321 -0.00986 AFIX 147 H2O 2 0.006631 -0.107084 0.905503 11.00000 -1.50000 AFIX 0 O3 4 0.442775 -0.198940 0.747024 11.00000 0.01999 0.03200 = 0.02503 -0.00064 -0.00705 -0.00554 AFIX 147 H3O 2 0.561093 -0.206913 0.701188 11.00000 -1.50000 AFIX 0 O4A 4 0.173521 -0.398870 0.566171 11.00000 0.03389 0.02830 = 0.03340 -0.00270 -0.01656 -0.00221 O4B 4 0.363946 -0.508754 0.688794 11.00000 0.03143 0.01973 = 0.03518 0.00086 -0.01443 -0.00478 AFIX 147 H4 2 0.317462 -0.601971 0.683108 11.00000 -1.50000 AFIX 0 MOLE 2 C24 1 0.305813 0.696839 1.130855 11.00000 0.01862 0.03067 = 0.02671 0.00007 -0.00994 -0.00086 C25 1 0.224035 0.574867 1.220565 11.00000 0.02714 0.03090 = 0.02257 -0.00448 -0.00790 -0.00446 AFIX 43 H25 2 0.202608 0.575554 1.317481 11.00000 -1.20000 AFIX 0 C22 1 0.230235 0.492673 1.014459 11.00000 0.02206 0.03156 = 0.02413 0.00043 -0.00650 -0.00170 AFIX 43 H22 2 0.214575 0.427902 0.941225 11.00000 -1.20000 AFIX 0 C26 1 0.381274 0.860146 1.154034 11.00000 0.02779 0.03237 = 0.04591 -0.00488 -0.00973 -0.00467 AFIX 137 H26A 2 0.361688 0.875270 1.252994 11.00000 -1.50000 H26B 2 0.312271 0.962479 1.122681 11.00000 -1.50000 H26C 2 0.519739 0.850630 1.101748 11.00000 -1.50000 AFIX 0 N21 3 0.177364 0.449544 1.146488 11.00000 0.02349 0.03417 = 0.02699 0.00337 -0.00444 -0.00730 AFIX 43 H21 2 0.121602 0.356161 1.181090 11.00000 0.04073 AFIX 0 N23 3 0.308525 0.641061 1.001573 11.00000 0.02259 0.02961 = 0.02310 0.00285 -0.00499 -0.00262 AFIX 43 H23 2 0.354954 0.695735 0.923452 11.00000 0.03835 AFIX 0 MOLE 3 O1W 4 0.811835 -0.198932 0.581483 11.00000 0.02761 0.04545 = 0.02556 0.00090 -0.00917 -0.00590 AFIX 1 H1W 2 0.790761 -0.206598 0.505949 11.00000 0.07247 H2W 2 0.914503 -0.266821 0.574525 11.00000 0.12133 HKLF 4 REM 04skc0007p-1 in P-1 REM R1 = 0.0670 for 1234 Fo > 4sig(Fo) and 0.1397 for all 2055 data REM 161 parameters refined using 3 restraints END WGHT 0.0406 0.1869 REM Highest difference peak 0.291, deepest hole -0.313, 1-sigma level 0.072 Q1 1 0.2154 0.3438 0.9420 11.00000 0.05 0.29 Q2 1 0.0826 -0.1363 1.0231 11.00000 0.05 0.27 Q3 1 0.4701 0.9123 1.0000 11.00000 0.05 0.26 Q4 1 0.0128 0.0802 0.9651 11.00000 0.05 0.24 Q5 1 -0.0053 -0.2560 0.8080 11.00000 0.05 0.23