TITL s93 in Pbcn CELL 0.71073 32.2854 11.8982 19.8475 90.000 90.000 90.000 ZERR 8.00 0.0024 0.0006 0.0011 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM - X, Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 360 252 60 72 SHEL 7 0.84 TEMP -153 SIZE 0.06 0.04 0.02 ACTA FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.032000 FVAR 0.03473 C37 1 0.573678 0.542579 0.265280 11.00000 0.03203 0.02894 = 0.01374 -0.00391 0.00181 0.00161 C38 1 0.534196 0.479897 0.255748 11.00000 0.01729 0.03371 = 0.02623 0.00891 0.00393 0.01414 C39 1 0.521912 0.366966 0.253162 11.00000 0.01886 0.02436 = 0.02382 0.00312 -0.00182 -0.00563 N6 3 0.775845 0.571069 0.301749 11.00000 0.03270 0.03615 = 0.05225 0.01325 0.00909 -0.00841 N7 3 0.606924 0.475665 0.280089 11.00000 0.02128 0.01855 = 0.04319 0.00833 -0.00691 -0.00270 AFIX 43 H7 2 0.601050 0.404025 0.285574 11.00000 -1.20000 AFIX 0 N8 3 0.500000 0.546463 0.250000 10.50000 0.02720 0.02341 = 0.02602 0.00000 0.00229 0.00000 AFIX 43 H8 2 0.500000 0.620424 0.250000 10.50000 -1.20000 AFIX 0 O7 4 0.799863 0.489288 0.302204 11.00000 0.03259 0.04019 = 0.08397 0.00602 -0.00989 0.00801 O8 4 0.787475 0.668774 0.303777 11.00000 0.04568 0.03182 = 0.05800 0.00525 -0.00723 -0.01047 O9 4 0.575114 0.644616 0.262130 11.00000 0.03481 0.02163 = 0.04207 -0.00068 -0.00551 -0.00588 C1 1 -0.200804 0.751166 0.456596 11.00000 0.02057 0.03056 = 0.04215 0.00389 -0.01233 -0.01194 C2 1 -0.207161 0.863917 0.464064 11.00000 0.02485 0.04121 = 0.02492 0.00183 0.00725 0.00054 AFIX 43 H2 2 -0.234028 0.892337 0.473594 11.00000 -1.20000 AFIX 0 C3 1 -0.173761 0.936158 0.457506 11.00000 0.02901 0.03378 = 0.02987 0.01074 0.00623 0.00200 AFIX 43 H3 2 -0.177539 1.015036 0.461666 11.00000 -1.20000 AFIX 0 C4 1 -0.134627 0.892059 0.444765 11.00000 0.02300 0.02755 = 0.02565 0.01487 -0.00195 -0.00103 C5 1 -0.128172 0.777792 0.436254 11.00000 0.03749 0.01546 = 0.04309 0.00823 0.00025 0.00302 AFIX 43 H5 2 -0.101336 0.748885 0.427024 11.00000 -1.20000 AFIX 0 C6 1 -0.162011 0.707224 0.441621 11.00000 0.04442 0.03081 = 0.04377 -0.00325 -0.00524 -0.00901 AFIX 43 H6 2 -0.158745 0.628630 0.435068 11.00000 -1.20000 AFIX 0 C7 1 -0.060510 0.947284 0.431721 11.00000 0.03410 0.04537 = 0.01073 -0.00831 0.00110 0.00217 C8 1 -0.032421 1.044977 0.426102 11.00000 0.02235 0.02173 = 0.03953 -0.00610 0.00364 -0.00407 C9 1 -0.035053 1.160910 0.428708 11.00000 0.03608 0.02422 = 0.00807 -0.01203 -0.00395 -0.00437 C10 1 0.005184 1.202587 0.415706 11.00000 0.02679 0.01485 = 0.01821 -0.00129 0.00671 -0.00431 C11 1 0.030885 1.111548 0.406907 11.00000 0.01939 0.01568 = 0.02834 -0.00029 0.00731 -0.00321 C12 1 0.075557 1.090269 0.393089 11.00000 0.02567 0.02565 = 0.01314 -0.00388 0.00390 -0.00163 C13 1 0.142888 1.190817 0.378556 11.00000 0.02184 0.05553 = 0.02048 0.00549 -0.00606 -0.01917 C14 1 0.168189 1.097695 0.375179 11.00000 0.01674 0.04195 = 0.03755 -0.00450 -0.00362 0.00807 AFIX 43 H14 2 0.156556 1.024504 0.377969 11.00000 -1.20000 AFIX 0 C15 1 0.210242 1.110675 0.367778 11.00000 0.02320 0.05245 = 0.03419 -0.00491 -0.00922 -0.00041 AFIX 43 H15 2 0.227776 1.046839 0.364165 11.00000 -1.20000 AFIX 0 C16 1 0.226535 1.216983 0.365681 11.00000 0.01075 0.05480 = 0.04049 0.00194 -0.00141 -0.01486 C17 1 0.201700 1.312402 0.367376 11.00000 0.04988 0.03796 = 0.02419 -0.00192 0.01160 -0.01627 AFIX 43 H17 2 0.213518 1.385263 0.363683 11.00000 -1.20000 AFIX 0 C18 1 0.159851 1.298919 0.374486 11.00000 0.01312 0.02501 = 0.05957 0.00507 0.00067 -0.00035 AFIX 43 H18 2 0.142295 1.362893 0.376661 11.00000 -1.20000 AFIX 0 C19 1 0.018938 1.322659 0.414499 11.00000 0.01910 0.02256 = 0.02834 0.00605 0.00850 -0.00197 C20 1 0.035113 1.371893 0.472176 11.00000 0.03980 0.03674 = 0.02478 -0.00506 0.00139 0.00243 AFIX 43 H20 2 0.035969 1.330655 0.513139 11.00000 -1.20000 AFIX 0 C21 1 0.049935 1.480455 0.470165 11.00000 0.04935 0.02553 = 0.04739 -0.00108 -0.01844 -0.02288 AFIX 43 H21 2 0.061043 1.514007 0.509662 11.00000 -1.20000 AFIX 0 C22 1 0.048612 1.540171 0.410810 11.00000 0.03585 0.02740 = 0.05817 0.00645 0.00263 -0.01404 AFIX 43 H22 2 0.059023 1.614810 0.409346 11.00000 -1.20000 AFIX 0 C23 1 0.032336 1.492419 0.353792 11.00000 0.04141 0.03584 = 0.01956 0.00770 -0.00094 0.00265 AFIX 43 H23 2 0.031184 1.534309 0.313087 11.00000 -1.20000 AFIX 0 C24 1 0.017463 1.382347 0.355494 11.00000 0.04410 0.00965 = 0.02843 0.00432 0.00049 -0.00768 AFIX 43 H24 2 0.006367 1.348944 0.315943 11.00000 -1.20000 AFIX 0 C25 1 -0.072827 1.228302 0.442063 11.00000 0.01584 0.02516 = 0.03010 -0.00255 0.00900 -0.00476 C26 1 -0.088499 1.303638 0.394145 11.00000 0.02578 0.04037 = 0.03051 -0.00144 0.00702 -0.00766 AFIX 43 H26 2 -0.074461 1.313990 0.352539 11.00000 -1.20000 AFIX 0 C27 1 -0.124457 1.362949 0.407511 11.00000 0.04288 0.03094 = 0.03007 0.00558 -0.00271 -0.00958 AFIX 43 H27 2 -0.134722 1.413864 0.374638 11.00000 -1.20000 AFIX 0 C28 1 -0.145668 1.350268 0.466859 11.00000 0.02935 0.03093 = 0.05237 -0.00710 0.00215 -0.00568 AFIX 43 H28 2 -0.170190 1.392165 0.475170 11.00000 -1.20000 AFIX 0 C29 1 -0.130725 1.275080 0.514737 11.00000 0.03878 0.03693 = 0.03960 -0.00299 0.01956 -0.00059 AFIX 43 H29 2 -0.144953 1.264547 0.556156 11.00000 -1.20000 AFIX 0 C30 1 -0.094262 1.215007 0.500836 11.00000 0.02967 0.01651 = 0.04079 -0.00098 -0.00308 -0.00190 AFIX 43 H30 2 -0.084167 1.163360 0.533437 11.00000 -1.20000 AFIX 0 C31 1 0.677151 0.416539 0.282891 11.00000 0.04899 0.01423 = 0.03340 -0.00130 -0.01425 0.00301 AFIX 43 H31 2 0.667776 0.341854 0.275545 11.00000 -1.20000 AFIX 0 C32 1 0.718643 0.437876 0.288477 11.00000 0.02542 0.03068 = 0.03534 -0.00172 0.00186 -0.00302 AFIX 43 H32 2 0.738301 0.378743 0.285023 11.00000 -1.20000 AFIX 0 C33 1 0.731285 0.546861 0.299207 11.00000 0.01940 0.03195 = 0.03191 0.00617 -0.00290 -0.01697 C34 1 0.703558 0.635494 0.306895 11.00000 0.01486 0.02298 = 0.05120 -0.00611 -0.00758 -0.00396 AFIX 43 H34 2 0.713040 0.709495 0.316126 11.00000 -1.20000 AFIX 0 C35 1 0.661985 0.612486 0.300697 11.00000 0.01523 0.02655 = 0.03786 -0.00154 0.00183 -0.00661 AFIX 43 H35 2 0.642249 0.671237 0.305159 11.00000 -1.20000 AFIX 0 C36 1 0.648817 0.503195 0.287892 11.00000 0.02154 0.03716 = 0.01788 -0.00121 -0.00851 -0.01680 C40 1 0.548855 0.268283 0.257676 11.00000 0.01694 0.02345 = 0.02903 -0.01315 -0.00592 0.01279 C41 1 0.581350 0.253405 0.212425 11.00000 0.03151 0.02696 = 0.03113 -0.00284 0.00184 0.00856 AFIX 43 H41 2 0.584737 0.305127 0.176380 11.00000 -1.20000 AFIX 0 C42 1 0.608821 0.164731 0.218922 11.00000 0.02889 0.03214 = 0.05563 -0.01718 0.00603 0.00614 AFIX 43 H42 2 0.631322 0.157131 0.188415 11.00000 -1.20000 AFIX 0 C43 1 0.603224 0.086095 0.270878 11.00000 0.02550 0.02306 = 0.06339 -0.00067 -0.00390 0.00240 AFIX 43 H43 2 0.622007 0.025352 0.276493 11.00000 -1.20000 AFIX 0 C44 1 0.570037 0.098900 0.313358 11.00000 0.02408 0.02289 = 0.04447 0.00170 -0.00540 0.00372 AFIX 43 H44 2 0.565449 0.044142 0.347384 11.00000 -1.20000 AFIX 0 C45 1 0.543196 0.188172 0.308414 11.00000 0.02177 0.04068 = 0.03229 0.00648 -0.00164 -0.00558 AFIX 43 H45 2 0.520892 0.195434 0.339330 11.00000 -1.20000 AFIX 0 N1 3 -0.235467 0.672525 0.464795 11.00000 0.03729 0.04327 = 0.03511 -0.01109 -0.00738 -0.00358 N2 3 -0.101502 0.969757 0.441414 11.00000 0.03390 0.02101 = 0.03539 0.00001 0.00641 0.00371 AFIX 43 H2A 2 -0.108144 1.041053 0.446147 11.00000 -1.20000 AFIX 0 N3 3 0.007368 1.017064 0.412965 11.00000 0.03311 0.02138 = 0.01640 -0.00244 0.00263 0.00231 AFIX 43 H3A 2 0.016707 0.947908 0.408919 11.00000 -1.20000 AFIX 0 N4 3 0.100090 1.185125 0.389767 11.00000 0.03626 0.01664 = 0.03210 -0.00642 -0.00323 -0.00406 AFIX 43 H4 2 0.087317 1.249791 0.395362 11.00000 -1.20000 AFIX 0 N5 3 0.271938 1.229945 0.361501 11.00000 0.03444 0.05733 = 0.02320 -0.00007 0.00449 -0.00792 O1 4 -0.269945 0.712813 0.477201 11.00000 0.02328 0.04909 = 0.08217 0.00103 0.00629 -0.00078 O2 4 -0.229353 0.571672 0.456256 11.00000 0.05669 0.02124 = 0.09118 0.00010 0.00713 -0.00810 O3 4 -0.046433 0.852645 0.426766 11.00000 0.02566 0.03000 = 0.03939 -0.00374 0.00427 0.00112 O4 4 0.088473 0.995372 0.386836 11.00000 0.03010 0.01819 = 0.04394 -0.00434 -0.00432 0.00333 O5 4 0.292738 1.143022 0.359188 11.00000 0.03963 0.06554 = 0.06692 -0.00808 -0.00033 0.01647 O6 4 0.286781 1.325469 0.360893 11.00000 0.04188 0.06113 = 0.06419 0.00796 -0.00018 -0.01246 HKLF 4 1.0 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 REM s93 in Pbcn REM R1 = 0.0941 for 1689 Fo > 4sig(Fo) and 0.3726 for all 5946 data REM 555 parameters refined using 0 restraints END WGHT 0.0278 0.0000 REM Highest difference peak 0.303, deepest hole -0.318, 1-sigma level 0.075 Q1 1 -0.2992 0.6402 0.4696 11.00000 0.05 0.30 Q2 1 -0.1292 1.0581 0.4263 11.00000 0.05 0.28 Q3 1 -0.0443 0.8968 0.3567 11.00000 0.05 0.28 Q4 1 0.2100 1.4802 0.2916 11.00000 0.05 0.28 Q5 1 -0.1785 1.4652 0.3940 11.00000 0.05 0.27 Q6 1 0.0010 1.2253 0.4598 11.00000 0.05 0.27 Q7 1 0.1220 1.1555 0.4644 11.00000 0.05 0.26 Q8 1 -0.0024 0.7947 0.4647 11.00000 0.05 0.26 Q9 1 -0.2096 0.4667 0.4469 11.00000 0.05 0.25 Q10 1 0.1582 0.9211 0.3795 11.00000 0.05 0.25 Q11 1 0.6556 0.3374 0.2350 11.00000 0.05 0.25 Q12 1 0.0435 1.3593 0.4072 11.00000 0.05 0.25 Q13 1 -0.1686 1.3575 0.3793 11.00000 0.05 0.25 Q14 1 0.6014 -0.0856 0.2778 11.00000 0.05 0.25 Q15 1 0.7422 0.2913 0.2546 11.00000 0.05 0.25 Q16 1 0.6079 0.3152 0.2638 11.00000 0.05 0.24 Q17 1 0.5704 0.3086 0.1544 11.00000 0.05 0.24 Q18 1 0.0607 1.2792 0.4707 11.00000 0.05 0.24 Q19 1 -0.1577 1.3725 0.3026 11.00000 0.05 0.24 Q20 1 0.5488 0.0225 0.3338 11.00000 0.05 0.24