TITL S92 in P2(1) CELL 0.71073 9.2535 13.1779 9.6444 90.000 113.149 90.000 ZERR 2.00 0.0003 0.0004 0.0002 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O UNIT 50 60 14 MERG 2 FMAP 2 PLAN 40 SIZE 0.25 0.25 0.40 ACTA BOND BOND $H L.S. 4 TEMP -123.00 WGHT 0.051000 EXTI 0.024950 FVAR 0.49578 O4 3 0.052509 0.148223 0.377706 11.00000 0.02709 0.03544 = 0.01681 -0.00045 0.00526 -0.00595 O1 3 -0.311590 0.422620 -1.077062 11.00000 0.03175 0.02881 = 0.01979 0.00189 0.01037 -0.00527 O2 3 -0.483338 0.288822 -1.017861 11.00000 0.02730 0.03124 = 0.02100 0.00178 0.00464 -0.00864 O3 3 -0.166955 0.014365 0.325123 11.00000 0.02965 0.03923 = 0.02021 0.00624 0.00857 -0.00634 O6 3 -0.268882 0.091717 -0.334097 11.00000 0.02913 0.02137 = 0.02032 -0.00164 0.01139 -0.00344 O7 3 0.037337 0.197696 -0.168830 11.00000 0.01946 0.05043 = 0.02213 0.00582 0.00851 0.00198 C7 1 -0.128720 0.429643 -0.660509 11.00000 0.02215 0.02010 = 0.02334 0.00038 0.00602 0.00028 C10 1 -0.367032 0.331360 -0.895291 11.00000 0.01849 0.02040 = 0.02097 -0.00075 0.00522 0.00035 O5 3 -0.332595 0.354002 -0.440358 11.00000 0.03914 0.02909 = 0.03328 0.00959 0.02132 0.01123 C21 1 -0.250205 0.031199 0.052633 11.00000 0.02264 0.02332 = 0.02364 0.00040 0.00833 -0.00175 C17 1 -0.128720 0.161565 -0.038913 11.00000 0.02051 0.01921 = 0.02200 -0.00061 0.00899 0.00240 C20 1 -0.157399 0.057565 0.199894 11.00000 0.02505 0.02434 = 0.02134 0.00412 0.01060 0.00376 C5 1 -0.273904 0.404765 -0.927613 11.00000 0.02297 0.02191 = 0.01975 0.00202 0.00866 0.00338 C19 1 -0.042431 0.133115 0.228802 11.00000 0.02110 0.02542 = 0.02182 -0.00178 0.00726 0.00170 C9 1 -0.338406 0.308226 -0.746920 11.00000 0.02447 0.02100 = 0.02267 0.00379 0.00875 0.00038 C16 1 -0.111394 0.221518 -0.162808 11.00000 0.02145 0.02177 = 0.02176 0.00015 0.01028 -0.00069 C22 1 -0.233004 0.081123 -0.068809 11.00000 0.02084 0.02129 = 0.02204 -0.00003 0.00750 0.00189 C12 1 -0.147337 0.222665 -0.421018 11.00000 0.02399 0.02206 = 0.01953 0.00107 0.00789 0.00206 C1 1 -0.219007 0.496547 -1.114142 11.00000 0.03722 0.02637 = 0.02821 0.00312 0.01692 -0.00296 C11 1 -0.192251 0.333544 -0.467457 11.00000 0.02572 0.02281 = 0.02356 0.00118 0.00942 0.00164 C2 1 -0.575247 0.211016 -0.989317 11.00000 0.02349 0.02912 = 0.03166 -0.00342 0.01067 -0.00632 C13 1 -0.233811 0.196994 -0.319806 11.00000 0.02383 0.01992 = 0.02061 -0.00034 0.00973 -0.00116 C18 1 -0.032893 0.186357 0.110293 11.00000 0.02068 0.02259 = 0.02294 -0.00187 0.00946 -0.00092 C6 1 -0.155212 0.452854 -0.810751 11.00000 0.02365 0.02157 = 0.02573 0.00042 0.01061 -0.00072 C8 1 -0.218393 0.357724 -0.627971 11.00000 0.02313 0.02060 = 0.02199 0.00117 0.00792 0.00413 C4 1 0.175516 0.220253 0.407030 11.00000 0.02525 0.04369 = 0.02364 -0.00061 0.00723 -0.00859 C15 1 0.026480 0.206765 -0.321225 11.00000 0.02831 0.02975 = 0.02546 0.00756 0.01338 0.00360 C3 1 -0.304730 -0.042881 0.305064 11.00000 0.03523 0.04241 = 0.02929 0.00589 0.01131 -0.00964 C23 1 -0.327385 0.046228 -0.229052 11.00000 0.02454 0.02240 = 0.02161 0.00125 0.00983 -0.00338 C14 1 -0.377162 0.267148 -0.377676 11.00000 0.02535 0.02769 = 0.02447 0.00304 0.00831 0.00177 C25 1 -0.502115 0.067713 -0.277220 11.00000 0.02519 0.03420 = 0.02548 -0.00010 0.00819 -0.00454 C24 1 -0.301255 -0.066628 -0.246072 11.00000 0.03534 0.02512 = 0.02663 -0.00218 0.01365 -0.00447 H15A 2 0.075066 0.141892 -0.342494 11.00000 0.02804 H9 2 -0.399278 0.256673 -0.727490 11.00000 0.01669 H2C 2 -0.647334 0.189502 -1.091362 11.00000 0.03493 H16 2 -0.121052 0.295334 -0.147890 11.00000 0.01865 H7 2 -0.041484 0.465318 -0.575814 11.00000 0.02728 H25B 2 -0.521833 0.141078 -0.267143 11.00000 0.02653 H25A 2 -0.544411 0.027865 -0.213453 11.00000 0.02501 H21 2 -0.324791 -0.022832 0.033599 11.00000 0.02350 H14B 2 -0.462976 0.230435 -0.461082 11.00000 0.01703 H1A 2 -0.223889 0.562709 -1.068972 11.00000 0.03639 H12 2 -0.182090 0.181040 -0.507664 11.00000 0.01626 H15B 2 0.090975 0.265080 -0.330370 11.00000 0.03669 H2A 2 -0.509555 0.151518 -0.931774 11.00000 0.03155 H4C 2 0.233411 0.212616 0.511215 11.00000 0.03924 H1B 2 -0.262751 0.493561 -1.231689 11.00000 0.04298 H6 2 -0.091573 0.507985 -0.833175 11.00000 0.02239 H3A 2 -0.308631 -0.100365 0.249516 11.00000 0.04740 H25C 2 -0.559649 0.047043 -0.381798 11.00000 0.03884 H14A 2 -0.408627 0.295797 -0.297981 11.00000 0.01834 H24B 2 -0.184574 -0.078047 -0.213612 11.00000 0.02544 H3B 2 -0.301214 -0.059253 0.404597 11.00000 0.03482 H4B 2 0.239885 0.199296 0.357065 11.00000 0.03078 H18 2 0.049912 0.241547 0.131743 11.00000 0.02848 H4A 2 0.136576 0.293481 0.379113 11.00000 0.03299 H2B 2 -0.633117 0.237605 -0.930129 11.00000 0.03947 H1C 2 -0.110309 0.477214 -1.069640 11.00000 0.03432 H24A 2 -0.326350 -0.106491 -0.168492 11.00000 0.04899 H24C 2 -0.358958 -0.086696 -0.353602 11.00000 0.04409 H11 2 -0.106435 0.378996 -0.398868 11.00000 0.02099 H3C 2 -0.397712 -0.006678 0.248510 11.00000 0.07332 HKLF 4 REM S92 in P2(1) REM R1 = 0.0369 for 3905 Fo > 4sig(Fo) and 0.0445 for all 4408 data REM 410 parameters refined using 1 restraints END WGHT 0.0511 0.0000 REM Highest difference peak 0.167, deepest hole -0.174, 1-sigma level 0.040 Q1 1 -0.1878 0.2117 -0.2514 11.00000 0.05 0.17 Q2 1 -0.1842 0.2766 -0.4447 11.00000 0.05 0.16 Q3 1 -0.1881 0.4120 -0.8549 11.00000 0.05 0.15 Q4 1 0.0317 0.2565 -0.1403 11.00000 0.05 0.15 Q5 1 -0.2153 0.4841 -0.5639 11.00000 0.05 0.14 Q6 1 -0.4001 0.1990 -0.5822 11.00000 0.05 0.14 Q7 1 -0.3594 0.3355 -0.8260 11.00000 0.05 0.14 Q8 1 -0.1811 0.3401 -0.2375 11.00000 0.05 0.13 Q9 1 -0.0651 0.4379 -0.5176 11.00000 0.05 0.13 Q10 1 -0.1572 -0.0923 0.5235 11.00000 0.05 0.13 Q11 1 -0.3767 0.4995 -1.3586 11.00000 0.05 0.13 Q12 1 -0.0773 0.2223 -0.3827 11.00000 0.05 0.13 Q13 1 -0.3536 -0.0146 0.3937 11.00000 0.05 0.13 Q14 1 -0.2742 0.3253 -0.7014 11.00000 0.05 0.13 Q15 1 -0.0518 0.0574 0.4730 11.00000 0.05 0.13 Q16 1 -0.4213 0.2173 -0.8485 11.00000 0.05 0.13 Q17 1 -0.3702 0.0189 -0.1009 11.00000 0.05 0.13 Q18 1 -0.2008 0.2083 -0.3663 11.00000 0.05 0.13 Q19 1 -0.2659 0.5041 -1.3745 11.00000 0.05 0.13 Q20 1 -0.5082 0.0933 -0.5576 11.00000 0.05 0.13 Q21 1 -0.3178 0.1158 0.1998 11.00000 0.05 0.12 Q22 1 -0.1976 0.3484 -0.5440 11.00000 0.05 0.12 Q23 1 -0.4529 0.5586 -1.3495 11.00000 0.05 0.12 Q24 1 -0.3956 0.3254 -0.6235 11.00000 0.05 0.12 Q25 1 -0.1854 0.5488 -0.6185 11.00000 0.05 0.12 Q26 1 -0.1170 0.0140 0.4784 11.00000 0.05 0.12 Q27 1 0.1779 0.1342 -0.3612 11.00000 0.05 0.12 Q28 1 -0.5789 0.1418 -0.4431 11.00000 0.05 0.12 Q29 1 -0.2716 0.2768 -0.5997 11.00000 0.05 0.12 Q30 1 0.0854 0.0900 0.5160 11.00000 0.05 0.12 Q31 1 -0.1730 0.1030 -0.5213 11.00000 0.05 0.12 Q32 1 -0.4024 0.4416 -1.3373 11.00000 0.05 0.12 Q33 1 -0.3475 -0.0756 -0.0335 11.00000 0.05 0.11 Q34 1 -0.0943 0.3126 -0.3239 11.00000 0.05 0.11 Q35 1 -0.4358 -0.0167 0.4373 11.00000 0.05 0.11 Q36 1 -0.5817 0.1985 -0.8988 11.00000 0.05 0.11 Q37 1 -0.3939 0.2447 -0.6612 11.00000 0.05 0.11 Q38 1 -0.5598 0.0884 -0.4409 11.00000 0.05 0.11 Q39 1 -0.2142 0.0633 0.1309 11.00000 0.05 0.11 Q40 1 -0.3810 0.0495 0.4611 11.00000 0.05 0.11