TITL 04src0553 in Pbca CELL 0.71073 16.8121 19.2293 22.9684 90.000 90.000 90.000 ZERR 8.00 0.0012 0.0024 0.0027 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 P CL FE RH UNIT 296 480 32 16 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 4 0 0 OMIT 0 0 8 OMIT 2 0 2 OMIT 0 2 3 OMIT 1 3 1 OMIT 2 2 0 OMIT 11 4 6 OMIT 2 1 3 FMAP 2 PLAN 10 SIZE 0.25 0.30 0.35 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.057700 5.224500 EXTI 0.000392 FVAR 0.22629 C31 1 0.541322 0.161824 0.503111 11.00000 0.02534 0.07404 = 0.01702 -0.00107 0.00629 -0.00276 C32 1 0.581490 0.222844 0.512328 11.00000 0.03875 0.04310 = 0.01926 -0.00356 0.00767 0.01147 C33 1 0.632457 0.212302 0.566298 11.00000 0.04363 0.05277 = 0.01854 -0.01114 0.00048 0.00141 AFIX 13 H33 2 0.652740 0.254914 0.586360 11.00000 -1.20000 AFIX 0 C34 1 0.693695 0.161680 0.542794 11.00000 0.03731 0.06066 = 0.01831 -0.00449 -0.00680 0.00896 C35 1 0.656087 0.100176 0.534127 11.00000 0.07331 0.04650 = 0.01427 0.00914 0.00451 0.02179 C36 1 0.568211 0.111982 0.550760 11.00000 0.06545 0.05288 = 0.02255 0.00466 0.01245 -0.01428 AFIX 13 H36 2 0.534758 0.069809 0.557782 11.00000 -1.20000 AFIX 0 C37 1 0.579286 0.162806 0.601986 11.00000 0.05596 0.07009 = 0.01827 0.00323 0.00656 0.00805 AFIX 23 H37A 2 0.607246 0.141693 0.635551 11.00000 -1.20000 H37B 2 0.528895 0.184643 0.614758 11.00000 -1.20000 AFIX 0 O1 3 0.362481 0.132515 0.477420 11.00000 0.03746 0.11987 = 0.03360 0.01935 -0.01476 -0.02315 O2 3 0.293289 0.172700 0.397651 11.00000 0.04489 0.20277 = 0.08935 0.10808 -0.01303 -0.01989 O3 3 0.290633 0.060323 0.419292 11.00000 0.08396 0.10468 = 0.20332 -0.11303 -0.01517 0.00986 O4 3 0.223943 0.132686 0.478586 11.00000 0.03740 0.13295 = 0.05039 0.00484 0.01957 0.01021 H31 2 0.493966 0.153972 0.481072 11.00000 0.04525 H32 2 0.565735 0.267228 0.496226 11.00000 0.04716 H34 2 0.751222 0.170671 0.546454 11.00000 0.03570 H35 2 0.671859 0.059799 0.529337 11.00000 0.03772 MOLE 1 C1 1 0.588144 0.135481 0.303924 11.00000 0.01379 0.01254 = 0.01738 0.00040 0.00052 0.00225 C2 1 0.540797 0.073169 0.310017 11.00000 0.01165 0.01839 = 0.02271 -0.00339 0.00170 0.00039 C3 1 0.494083 0.049950 0.361902 11.00000 0.02041 0.01807 = 0.03218 -0.00002 0.00817 -0.00400 AFIX 137 H3A 2 0.440358 0.069591 0.359994 11.00000 -1.50000 H3B 2 0.520469 0.065974 0.397504 11.00000 -1.50000 H3C 2 0.490808 -0.000933 0.362209 11.00000 -1.50000 AFIX 0 C4 1 0.542694 0.037138 0.255152 11.00000 0.01324 0.02468 = 0.02989 -0.01037 -0.00333 0.00227 C5 1 0.499032 -0.029006 0.241555 11.00000 0.02035 0.03086 = 0.05484 -0.02246 -0.00671 -0.00105 AFIX 137 H5A 2 0.447888 -0.017904 0.223316 11.00000 -1.50000 H5B 2 0.489786 -0.054975 0.277638 11.00000 -1.50000 H5C 2 0.530924 -0.057314 0.214836 11.00000 -1.50000 AFIX 0 C6 1 0.590119 0.075775 0.215785 11.00000 0.01494 0.03419 = 0.01821 -0.00623 -0.00423 0.00754 C7 1 0.605507 0.057320 0.153239 11.00000 0.02712 0.06123 = 0.01973 -0.01179 -0.00514 0.01602 AFIX 137 H7A 2 0.593997 0.007906 0.147069 11.00000 -1.50000 H7B 2 0.661365 0.066574 0.143816 11.00000 -1.50000 H7C 2 0.571198 0.085441 0.128028 11.00000 -1.50000 AFIX 0 C8 1 0.618706 0.136375 0.244546 11.00000 0.01637 0.02544 = 0.01473 0.00303 0.00009 0.00556 C9 1 0.667899 0.189921 0.213421 11.00000 0.03056 0.03330 = 0.02116 0.01033 0.00696 0.00630 AFIX 137 H9A 2 0.701409 0.166984 0.184264 11.00000 -1.50000 H9B 2 0.701663 0.214329 0.241567 11.00000 -1.50000 H9C 2 0.632728 0.223392 0.194121 11.00000 -1.50000 AFIX 0 C10 1 0.747502 0.051616 0.346207 11.00000 0.01355 0.01621 = 0.01954 -0.00026 -0.00114 0.00149 C11 1 0.776932 0.049412 0.286721 11.00000 0.01359 0.02431 = 0.02140 0.00296 0.00226 0.00395 C12 1 0.827582 0.100243 0.254100 11.00000 0.01503 0.04068 = 0.02956 0.00876 0.00396 -0.00056 AFIX 137 H12A 2 0.883064 0.084635 0.254786 11.00000 -1.50000 H12B 2 0.823623 0.146107 0.272476 11.00000 -1.50000 H12C 2 0.809209 0.103256 0.213686 11.00000 -1.50000 AFIX 0 C13 1 0.747575 -0.012871 0.260303 11.00000 0.01863 0.02426 = 0.02105 -0.00322 -0.00021 0.00857 C14 1 0.767167 -0.037632 0.199953 11.00000 0.03298 0.04279 = 0.02623 -0.00694 0.00177 0.01913 AFIX 137 H14A 2 0.817253 -0.063686 0.200744 11.00000 -1.50000 H14B 2 0.772624 0.002491 0.173950 11.00000 -1.50000 H14C 2 0.724404 -0.067856 0.185793 11.00000 -1.50000 AFIX 0 C15 1 0.700087 -0.049438 0.301978 11.00000 0.02277 0.01545 = 0.02353 -0.00385 -0.00286 0.00418 C16 1 0.660581 -0.118508 0.292652 11.00000 0.03913 0.01842 = 0.03714 -0.00757 -0.00841 0.00163 AFIX 137 H16A 2 0.696087 -0.155754 0.305795 11.00000 -1.50000 H16B 2 0.648959 -0.124623 0.251156 11.00000 -1.50000 H16C 2 0.610893 -0.120263 0.314914 11.00000 -1.50000 AFIX 0 C17 1 0.699251 -0.009995 0.354795 11.00000 0.01783 0.01511 = 0.01831 0.00033 -0.00068 0.00085 C18 1 0.658748 -0.032793 0.409528 11.00000 0.02809 0.02339 = 0.02228 0.00455 -0.00031 -0.00312 AFIX 137 H18A 2 0.611581 -0.060343 0.399702 11.00000 -1.50000 H18B 2 0.642710 0.008163 0.432045 11.00000 -1.50000 H18C 2 0.695409 -0.061138 0.432706 11.00000 -1.50000 AFIX 0 C19 1 0.483476 0.222610 0.365772 11.00000 0.01867 0.01965 = 0.02367 -0.00083 0.00152 0.00285 AFIX 13 H19 2 0.456036 0.182633 0.385059 11.00000 -1.20000 AFIX 0 C20 1 0.444073 0.229169 0.305876 11.00000 0.02089 0.03052 = 0.03052 -0.00291 -0.00412 0.00613 AFIX 137 H20A 2 0.386120 0.229234 0.310468 11.00000 -1.50000 H20B 2 0.459941 0.189779 0.281420 11.00000 -1.50000 H20C 2 0.460953 0.272688 0.287428 11.00000 -1.50000 AFIX 0 C21 1 0.461120 0.286483 0.402138 11.00000 0.03075 0.03225 = 0.03424 -0.01308 -0.00057 0.01217 AFIX 137 H21A 2 0.481367 0.328534 0.383127 11.00000 -1.50000 H21B 2 0.484586 0.282352 0.441042 11.00000 -1.50000 H21C 2 0.403108 0.289418 0.405506 11.00000 -1.50000 AFIX 0 C22 1 0.647381 0.276013 0.340362 11.00000 0.02050 0.01532 = 0.03134 0.00324 0.00013 -0.00267 AFIX 13 H22 2 0.699686 0.259473 0.324933 11.00000 -1.20000 AFIX 0 C23 1 0.610251 0.321255 0.293001 11.00000 0.03031 0.02162 = 0.04679 0.01662 0.00332 0.00171 AFIX 137 H23A 2 0.565030 0.346920 0.309223 11.00000 -1.50000 H23B 2 0.591886 0.291681 0.260958 11.00000 -1.50000 H23C 2 0.650000 0.354211 0.278415 11.00000 -1.50000 AFIX 0 C24 1 0.665553 0.321496 0.393428 11.00000 0.04053 0.01647 = 0.04877 -0.00599 -0.00601 -0.00637 AFIX 137 H24A 2 0.702812 0.358369 0.382304 11.00000 -1.50000 H24B 2 0.689337 0.292861 0.424131 11.00000 -1.50000 H24C 2 0.616144 0.342372 0.407816 11.00000 -1.50000 AFIX 0 C25 1 0.824847 0.045521 0.455267 11.00000 0.03246 0.02488 = 0.03051 0.00066 -0.01249 0.00236 AFIX 13 H25 2 0.784230 0.014079 0.473119 11.00000 -1.20000 AFIX 0 C26 1 0.869992 0.077810 0.506734 11.00000 0.04985 0.05271 = 0.04365 -0.01612 -0.02995 0.02035 AFIX 137 H26A 2 0.887109 0.040931 0.533385 11.00000 -1.50000 H26B 2 0.834974 0.110198 0.527428 11.00000 -1.50000 H26C 2 0.916699 0.102902 0.492229 11.00000 -1.50000 AFIX 0 C27 1 0.881570 -0.002311 0.422174 11.00000 0.03572 0.02292 = 0.05178 -0.00609 -0.02061 0.01085 AFIX 137 H27A 2 0.928376 0.024183 0.409736 11.00000 -1.50000 H27B 2 0.854442 -0.021301 0.387918 11.00000 -1.50000 H27C 2 0.898285 -0.040505 0.447637 11.00000 -1.50000 AFIX 0 C28 1 0.836871 0.178191 0.386866 11.00000 0.01638 0.01910 = 0.04472 -0.00390 -0.00398 -0.00095 AFIX 13 H28 2 0.812529 0.201740 0.352379 11.00000 -1.20000 AFIX 0 C29 1 0.921112 0.156557 0.368456 11.00000 0.01611 0.03592 = 0.06055 -0.00904 -0.00154 -0.00037 AFIX 137 H29A 2 0.946395 0.194858 0.347248 11.00000 -1.50000 H29B 2 0.918107 0.115539 0.343229 11.00000 -1.50000 H29C 2 0.952600 0.145466 0.403142 11.00000 -1.50000 AFIX 0 C30 1 0.843126 0.233759 0.434980 11.00000 0.02462 0.02204 = 0.06700 -0.01448 -0.00259 -0.00413 AFIX 137 H30A 2 0.877278 0.216507 0.466396 11.00000 -1.50000 H30B 2 0.790006 0.243728 0.450440 11.00000 -1.50000 H30C 2 0.866073 0.276384 0.418705 11.00000 -1.50000 AFIX 0 P1 4 0.591704 0.197701 0.363697 11.00000 0.01515 0.01209 = 0.01630 -0.00025 0.00092 0.00043 P2 4 0.766832 0.108196 0.408637 11.00000 0.01677 0.01622 = 0.02296 -0.00215 -0.00509 0.00045 FE1 6 0.655431 0.049553 0.288683 11.00000 0.01228 0.01436 = 0.01503 -0.00203 0.00027 0.00065 RH1 7 0.650106 0.156827 0.452341 11.00000 0.01925 0.02000 = 0.01351 -0.00024 -0.00050 -0.00005 MOLE 2 CL1 5 0.292627 0.125720 0.444007 11.00000 0.02152 0.03234 = 0.01679 -0.00243 0.00147 -0.00168 HKLF 4 REM 04src0553 in Pbca REM R1 = 0.0340 for 6749 Fo > 4sig(Fo) and 0.0491 for all 8466 data REM 448 parameters refined using 0 restraints END WGHT 0.0428 8.6916 REM Highest difference peak 1.037, deepest hole -0.850, 1-sigma level 0.085 Q1 1 0.3016 0.1071 0.3887 11.00000 0.05 1.04 Q2 1 0.3623 0.0768 0.4569 11.00000 0.05 0.88 Q3 1 0.2328 0.0769 0.4622 11.00000 0.05 0.88 Q4 1 0.2984 0.1995 0.4414 11.00000 0.05 0.67 Q5 1 0.3140 0.1804 0.4766 11.00000 0.05 0.61 Q6 1 0.6578 0.4462 0.3082 11.00000 0.05 0.47 Q7 1 0.5531 0.3441 0.5455 11.00000 0.05 0.45 Q8 1 0.6478 0.1594 0.6446 11.00000 0.05 0.45 Q9 1 0.6594 0.2640 0.2893 11.00000 0.05 0.40 Q10 1 0.6010 0.1933 0.4102 11.00000 0.05 0.39