TITL 04src0772 in P-1 CELL 0.71073 8.7496 13.8365 14.3072 72.530 75.045 75.284 ZERR 2.00 0.0011 0.0019 0.0017 0.010 0.010 0.010 LATT 1 SFAC C H N O CL ZR UNIT 68 72 4 4 4 2 MERG 2 OMIT -3.00 55.00 OMIT 2 13 4 OMIT 5 -5 2 OMIT 2 14 5 OMIT 0 3 3 FMAP 2 PLAN 10 SIZE 0.04 0.04 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.058900 4.933200 BASF 0.52858 FVAR 0.68967 C1 1 0.404431 0.154814 0.383029 11.00000 0.01995 0.02266 = 0.01523 -0.00085 -0.00330 -0.00604 AFIX 43 H1 2 0.292813 0.161935 0.412091 11.00000 -1.20000 AFIX 0 C2 1 0.486467 0.053410 0.373170 11.00000 0.02314 0.01886 = 0.01659 -0.00413 -0.00777 -0.00415 C3 1 0.396774 -0.025358 0.409735 11.00000 0.02648 0.02505 = 0.01715 -0.00208 -0.00566 -0.00991 AFIX 43 H3 2 0.284077 -0.009787 0.434640 11.00000 -1.20000 AFIX 0 C4 1 0.472434 -0.125389 0.409466 11.00000 0.03172 0.02124 = 0.01817 0.00240 -0.00390 -0.01513 AFIX 43 H4 2 0.411587 -0.178783 0.431121 11.00000 -1.20000 AFIX 0 C5 1 0.636665 -0.147619 0.377661 11.00000 0.03064 0.01765 = 0.02236 -0.00255 -0.00960 -0.00856 AFIX 43 H5 2 0.686946 -0.217755 0.381326 11.00000 -1.20000 AFIX 0 C6 1 0.734439 -0.072991 0.340133 11.00000 0.02719 0.01803 = 0.01654 -0.00136 -0.00918 -0.00564 C7 1 0.653491 0.030997 0.333746 11.00000 0.02019 0.01775 = 0.01708 -0.00196 -0.00620 -0.00584 C8 1 0.917669 -0.100517 0.310075 11.00000 0.02415 0.01270 = 0.02566 -0.00282 -0.00692 -0.00218 C9 1 0.999958 -0.056104 0.366811 11.00000 0.02624 0.02638 = 0.03250 -0.00501 -0.01298 -0.00166 AFIX 137 H9A 2 0.963970 0.018995 0.352860 11.00000 -1.50000 H9B 2 1.117167 -0.072607 0.344843 11.00000 -1.50000 H9C 2 0.971000 -0.086492 0.438766 11.00000 -1.50000 AFIX 0 C10 1 0.978424 -0.218240 0.336307 11.00000 0.03287 0.01608 = 0.04288 -0.00383 -0.00932 -0.00058 AFIX 137 H10A 2 0.947454 -0.246344 0.408541 11.00000 -1.50000 H10B 2 1.096079 -0.233363 0.316093 11.00000 -1.50000 H10C 2 0.930391 -0.249911 0.300975 11.00000 -1.50000 AFIX 0 C11 1 0.971414 -0.059696 0.196393 11.00000 0.02314 0.02508 = 0.02949 -0.00843 -0.00594 -0.00326 AFIX 137 H11A 2 0.915228 -0.086324 0.161281 11.00000 -1.50000 H11B 2 1.087994 -0.082722 0.177140 11.00000 -1.50000 H11C 2 0.945203 0.015921 0.178456 11.00000 -1.50000 AFIX 0 C12 1 0.354579 0.330148 0.377099 11.00000 0.02074 0.01578 = 0.01851 -0.00033 0.00089 -0.00181 C13 1 0.204193 0.357528 0.351399 11.00000 0.02892 0.02471 = 0.02092 -0.00166 -0.00322 -0.00180 AFIX 43 H13 2 0.169997 0.314224 0.323589 11.00000 -1.20000 AFIX 0 C14 1 0.103984 0.449561 0.366997 11.00000 0.02839 0.03251 = 0.03391 0.00152 -0.00153 0.00515 AFIX 43 H14 2 0.000730 0.469588 0.349589 11.00000 -1.20000 AFIX 0 C15 1 0.155226 0.511828 0.407952 11.00000 0.04367 0.02104 = 0.03662 -0.00251 0.01535 0.00285 AFIX 43 H15 2 0.087625 0.575161 0.417394 11.00000 -1.20000 AFIX 0 C16 1 0.303213 0.482487 0.434971 11.00000 0.04996 0.02063 = 0.03030 -0.00898 0.00827 -0.01037 AFIX 43 H16 2 0.336254 0.524823 0.464481 11.00000 -1.20000 AFIX 0 C17 1 0.404337 0.391662 0.419447 11.00000 0.02964 0.01992 = 0.02761 -0.00514 0.00058 -0.00479 AFIX 43 H17 2 0.506979 0.371692 0.437680 11.00000 -1.20000 AFIX 0 C18 1 0.425910 0.370121 0.118882 11.00000 0.01716 0.02331 = 0.01657 -0.00068 -0.00554 -0.00637 AFIX 43 H18 2 0.347147 0.364609 0.086795 11.00000 -1.20000 AFIX 0 C19 1 0.421037 0.472023 0.127373 11.00000 0.01708 0.02068 = 0.01537 -0.00207 -0.00340 -0.00234 C20 1 0.299310 0.551066 0.090957 11.00000 0.01992 0.01986 = 0.01733 0.00049 -0.00370 -0.00176 AFIX 43 H20 2 0.221140 0.536190 0.064663 11.00000 -1.20000 AFIX 0 C21 1 0.293571 0.650614 0.093487 11.00000 0.02978 0.01909 = 0.02222 -0.00001 -0.00618 0.00011 AFIX 43 H21 2 0.207328 0.704244 0.073340 11.00000 -1.20000 AFIX 0 C22 1 0.415675 0.671769 0.125926 11.00000 0.02936 0.01592 = 0.02352 -0.00230 -0.00521 -0.00100 AFIX 43 H22 2 0.412984 0.741391 0.124044 11.00000 -1.20000 AFIX 0 C23 1 0.541542 0.596377 0.160985 11.00000 0.02391 0.01809 = 0.01438 -0.00262 -0.00253 -0.00468 C24 1 0.535742 0.493377 0.167395 11.00000 0.02189 0.01367 = 0.01286 -0.00022 -0.00395 -0.00283 C25 1 0.680351 0.624189 0.188540 11.00000 0.02590 0.01581 = 0.02501 -0.00222 -0.00862 -0.00666 C26 1 0.842530 0.577576 0.131555 11.00000 0.02681 0.03244 = 0.03913 -0.01184 0.00008 -0.01451 AFIX 137 H26A 2 0.853506 0.502411 0.147892 11.00000 -1.50000 H26B 2 0.930272 0.594589 0.150798 11.00000 -1.50000 H26C 2 0.847535 0.605917 0.059529 11.00000 -1.50000 AFIX 0 C27 1 0.669810 0.741077 0.161905 11.00000 0.04698 0.02006 = 0.03390 -0.00350 -0.01695 -0.00685 AFIX 137 H27A 2 0.664876 0.769956 0.091027 11.00000 -1.50000 H27B 2 0.765161 0.755789 0.174846 11.00000 -1.50000 H27C 2 0.572644 0.772340 0.202783 11.00000 -1.50000 AFIX 0 C28 1 0.673780 0.583721 0.301939 11.00000 0.03725 0.01843 = 0.03025 -0.00665 -0.01392 -0.00519 AFIX 137 H28A 2 0.568699 0.612468 0.337831 11.00000 -1.50000 H28B 2 0.759253 0.604724 0.319651 11.00000 -1.50000 H28C 2 0.689208 0.508219 0.320494 11.00000 -1.50000 AFIX 0 C29 1 0.491537 0.193903 0.135224 11.00000 0.02742 0.02009 = 0.01831 -0.00291 -0.00871 -0.00804 C30 1 0.619657 0.120960 0.101898 11.00000 0.02588 0.02115 = 0.02106 -0.00172 -0.00774 -0.00547 AFIX 43 H30 2 0.726376 0.133877 0.083147 11.00000 -1.20000 AFIX 0 C31 1 0.589728 0.029343 0.096398 11.00000 0.03891 0.02040 = 0.02981 -0.00630 -0.01633 -0.00211 AFIX 43 H31 2 0.676629 -0.021276 0.074776 11.00000 -1.20000 AFIX 0 C32 1 0.434667 0.011257 0.122107 11.00000 0.04236 0.02015 = 0.03946 -0.00671 -0.02451 -0.00497 AFIX 43 H32 2 0.415473 -0.052041 0.118675 11.00000 -1.20000 AFIX 0 C33 1 0.306960 0.084469 0.152826 11.00000 0.02854 0.02723 = 0.03128 -0.00100 -0.01374 -0.01213 AFIX 43 H33 2 0.200095 0.072172 0.168874 11.00000 -1.20000 AFIX 0 C34 1 0.334816 0.176145 0.160257 11.00000 0.02965 0.01842 = 0.02110 -0.00063 -0.00872 -0.00896 AFIX 43 H34 2 0.247462 0.226301 0.182271 11.00000 -1.20000 AFIX 0 N1 3 0.464534 0.238521 0.356912 11.00000 0.02075 0.01645 = 0.01659 -0.00096 -0.00721 -0.00319 N2 3 0.523748 0.284755 0.149292 11.00000 0.01841 0.01728 = 0.01691 -0.00233 -0.00221 -0.00700 O1 4 0.730396 0.108552 0.291087 11.00000 0.01711 0.01259 = 0.02219 -0.00164 -0.00611 -0.00328 O2 4 0.639507 0.414699 0.210789 11.00000 0.02000 0.01329 = 0.02097 -0.00242 -0.00684 -0.00247 CL1 5 0.838633 0.267565 0.379773 11.00000 0.03329 0.02654 = 0.03070 -0.00290 -0.01779 -0.00829 CL2 5 0.936710 0.255876 0.110590 11.00000 0.02003 0.02497 = 0.02677 -0.00160 -0.00097 -0.00473 ZR1 6 0.710928 0.261947 0.249976 11.00000 0.01631 0.01339 = 0.01953 -0.00094 -0.00611 -0.00451 HKLF 5 REM 04src0772 in P-1 REM R1 = 0.0661 for 6124 Fo > 4sig(Fo) and 0.0813 for all 7095 data REM 377 parameters refined using 0 restraints END WGHT 0.0575 4.9911 REM Highest difference peak 1.283, deepest hole -1.054, 1-sigma level 0.147 Q1 1 0.6245 0.2479 0.2874 11.00000 0.05 1.28 Q2 1 0.8138 0.2600 0.2420 11.00000 0.05 1.11 Q3 1 0.8192 -0.0871 0.3074 11.00000 0.05 0.76 Q4 1 0.7793 0.2161 0.1939 11.00000 0.05 0.76 Q5 1 0.5073 0.2598 0.2606 11.00000 0.05 0.72 Q6 1 0.6432 0.3063 0.3321 11.00000 0.05 0.68 Q7 1 0.7077 0.1641 0.2859 11.00000 0.05 0.68 Q8 1 0.8371 0.2569 0.1203 11.00000 0.05 0.67 Q9 1 0.9255 0.2646 0.2405 11.00000 0.05 0.66 Q10 1 0.4204 0.2762 0.3869 11.00000 0.05 0.64