TITL 00SRC046 in P2(1)2(1)2(1) CELL 0.71073 8.3420 12.8456 22.7360 90.000 90.000 90.000 ZERR 4.00 0.0017 0.0026 0.0045 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 O UNIT 104 120 36 MERG 4 FMAP 2 PLAN 10 SIZE 0.15 0.25 0.40 ACTA BOND L.S. 10 TEMP -123.00 BOND $H WGHT 0.061800 0.005400 FVAR 0.44825 O1 3 0.223127 0.792331 -0.122766 11.00000 0.04189 0.03821 = 0.04234 0.01697 -0.00723 -0.00125 O2 3 0.030532 0.653491 -0.079810 11.00000 0.02847 0.03304 = 0.04172 0.00777 -0.01010 -0.00114 O3 3 0.562869 0.261684 -0.024655 11.00000 0.03516 0.03061 = 0.02923 -0.00176 0.00821 0.00446 O4 3 0.117172 0.549449 0.267716 11.00000 0.05775 0.04247 = 0.02895 -0.00391 0.01739 -0.00255 O5 3 0.212921 0.713909 0.213708 11.00000 0.05574 0.03230 = 0.03366 -0.00739 0.01360 -0.00235 O6 3 0.402564 0.255535 0.168142 11.00000 0.03531 0.03177 = 0.02516 0.00516 -0.00611 -0.00235 O7 3 0.277141 0.113825 0.133152 11.00000 0.05924 0.03493 = 0.04563 0.00303 -0.01586 -0.00912 O8 3 0.632997 0.339446 0.093843 11.00000 0.01974 0.03151 = 0.02914 0.00270 -0.00508 -0.00016 O9 3 0.698512 0.174014 0.119749 11.00000 0.03990 0.03775 = 0.05157 0.00864 -0.01120 0.00549 C1 1 0.323039 0.872950 -0.144482 11.00000 0.06064 0.05565 = 0.06504 0.03344 -0.01213 -0.01571 AFIX 137 H1A 2 0.369285 0.911525 -0.111392 11.00000 -1.50000 H1B 2 0.259490 0.920386 -0.168894 11.00000 -1.50000 H1C 2 0.409391 0.842651 -0.168169 11.00000 -1.50000 AFIX 0 C2 1 -0.075224 0.576223 -0.057292 11.00000 0.03062 0.04624 = 0.05872 0.01292 -0.01237 -0.00776 AFIX 137 H2A 2 -0.030909 0.506966 -0.065192 11.00000 -1.50000 H2B 2 -0.180021 0.582790 -0.076414 11.00000 -1.50000 H2C 2 -0.087564 0.585709 -0.014763 11.00000 -1.50000 AFIX 0 C3 1 0.289178 0.726556 -0.081808 11.00000 0.03389 0.02669 = 0.02545 0.00285 -0.00227 0.00156 C4 1 0.183698 0.652451 -0.058030 11.00000 0.02459 0.02691 = 0.02744 -0.00146 -0.00355 0.00258 C5 1 0.236374 0.585285 -0.014452 11.00000 0.02369 0.02709 = 0.02475 0.00153 0.00131 0.00088 AFIX 43 H5 2 0.163686 0.536738 0.002349 11.00000 -1.20000 AFIX 0 C6 1 0.395862 0.588094 0.005178 11.00000 0.02402 0.02629 = 0.02085 -0.00334 0.00099 0.00266 C7 1 0.498755 0.659729 -0.019509 11.00000 0.02493 0.02973 = 0.02816 -0.00108 -0.00072 -0.00151 AFIX 43 H7 2 0.607205 0.662120 -0.006831 11.00000 -1.20000 AFIX 0 C8 1 0.446374 0.728934 -0.062874 11.00000 0.03155 0.02963 = 0.03016 0.00529 0.00251 -0.00366 AFIX 43 H8 2 0.519154 0.777752 -0.079369 11.00000 -1.20000 AFIX 0 C9 1 0.452202 0.509201 0.050411 11.00000 0.01986 0.02898 = 0.02424 -0.00030 0.00101 0.00053 AFIX 13 H9 2 0.568375 0.522222 0.058382 11.00000 -1.20000 AFIX 0 C10 1 0.435427 0.399809 0.025507 11.00000 0.02096 0.02747 = 0.02063 -0.00024 -0.00091 0.00159 AFIX 13 H10 2 0.320884 0.390328 0.013693 11.00000 -1.20000 AFIX 0 C11 1 0.538751 0.372877 -0.027563 11.00000 0.03145 0.02951 = 0.02696 0.00037 0.00381 0.00499 AFIX 23 H11A 2 0.483595 0.392265 -0.064529 11.00000 -1.20000 H11B 2 0.642636 0.409994 -0.025717 11.00000 -1.20000 AFIX 0 C12 1 0.481876 0.222108 0.026607 11.00000 0.02723 0.02907 = 0.02854 -0.00116 0.00054 0.00039 AFIX 23 H12A 2 0.541726 0.162970 0.043853 11.00000 -1.20000 H12B 2 0.372210 0.198601 0.016578 11.00000 -1.20000 AFIX 0 C13 1 0.476591 0.313306 0.069060 11.00000 0.02004 0.02869 = 0.02608 0.00035 -0.00198 -0.00079 C14 1 0.350119 0.315735 0.117823 11.00000 0.02381 0.02934 = 0.01974 0.00336 -0.00293 0.00011 AFIX 13 H14 2 0.248002 0.285400 0.102430 11.00000 -1.20000 AFIX 0 C15 1 0.317962 0.425680 0.139612 11.00000 0.02241 0.03204 = 0.02073 -0.00064 -0.00220 -0.00173 C16 1 0.234726 0.435638 0.193350 11.00000 0.02918 0.03322 = 0.02297 -0.00001 0.00066 -0.00401 AFIX 43 H16 2 0.203375 0.374793 0.214131 11.00000 -1.20000 AFIX 0 C17 1 0.198187 0.532010 0.216171 11.00000 0.03090 0.03810 = 0.02124 -0.00348 0.00240 -0.00253 C18 1 0.103168 0.464307 0.307214 11.00000 0.09078 0.05252 = 0.03275 -0.00051 0.02882 -0.01604 AFIX 137 H18A 2 0.036815 0.409893 0.289324 11.00000 -1.50000 H18B 2 0.053096 0.487989 0.343839 11.00000 -1.50000 H18C 2 0.209930 0.436276 0.315740 11.00000 -1.50000 AFIX 0 C19 1 0.247710 0.622019 0.186147 11.00000 0.03280 0.03307 = 0.02413 -0.00537 0.00087 0.00031 C20 1 0.287518 0.804862 0.190956 11.00000 0.08769 0.03132 = 0.05511 -0.00496 0.03226 -0.00267 AFIX 137 H20A 2 0.402645 0.792239 0.186187 11.00000 -1.50000 H20B 2 0.271053 0.862898 0.218274 11.00000 -1.50000 H20C 2 0.240293 0.822167 0.152719 11.00000 -1.50000 AFIX 0 C21 1 0.327168 0.612902 0.132938 11.00000 0.03042 0.02954 = 0.02300 -0.00119 -0.00116 -0.00058 AFIX 43 H21 2 0.358563 0.673935 0.112344 11.00000 -1.20000 AFIX 0 C22 1 0.362065 0.514592 0.108943 11.00000 0.02344 0.03036 = 0.02115 -0.00012 -0.00251 0.00035 C23 1 0.361969 0.154154 0.169274 11.00000 0.03690 0.03209 = 0.02891 0.00253 0.00210 -0.00248 C24 1 0.439995 0.100358 0.219719 11.00000 0.06318 0.04442 = 0.04275 0.01516 -0.01095 -0.00287 AFIX 137 H24A 2 0.380413 0.036749 0.229123 11.00000 -1.50000 H24B 2 0.440421 0.146572 0.254014 11.00000 -1.50000 H24C 2 0.550509 0.082342 0.209225 11.00000 -1.50000 AFIX 0 C25 1 0.726930 0.265077 0.119486 11.00000 0.02726 0.03664 = 0.02904 0.00367 -0.00146 0.00410 C26 1 0.872303 0.313541 0.146298 11.00000 0.02828 0.05361 = 0.03392 0.00106 -0.00885 0.00201 AFIX 137 H26A 2 0.923281 0.263702 0.173041 11.00000 -1.50000 H26B 2 0.841068 0.375949 0.168282 11.00000 -1.50000 H26C 2 0.947965 0.332777 0.115167 11.00000 -1.50000 HKLF 4 REM 00SRC046 in P2(1)2(1)2(1) REM R1 = 0.0427 for 2868 Fo > 4sig(Fo) and 0.0658 for all 3625 data REM 322 parameters refined using 0 restraints END WGHT 0.0583 0.1573 REM Highest difference peak 0.186, deepest hole -0.234, 1-sigma level 0.051 Q1 1 0.2111 0.1622 0.2304 11.00000 0.05 0.19 Q2 1 0.3495 0.3169 0.2485 11.00000 0.05 0.18 Q3 1 0.4621 -0.0808 0.2047 11.00000 0.05 0.18 Q4 1 0.0551 0.7962 -0.1164 11.00000 0.05 0.17 Q5 1 0.9517 0.2615 0.1156 11.00000 0.05 0.17 Q6 1 0.2435 0.0023 0.1899 11.00000 0.05 0.16 Q7 1 0.3202 0.0441 0.2504 11.00000 0.05 0.16 Q8 1 -0.3796 0.5413 -0.0782 11.00000 0.05 0.16 Q9 1 0.1489 0.7612 0.1161 11.00000 0.05 0.16 Q10 1 0.7835 0.4206 0.0955 11.00000 0.05 0.16