TITL 99SOT033 in P-1 CELL 0.71073 8.2480 10.7247 19.0148 80.4289 88.9465 71.6786 ZERR 4 0.0007 0.0009 0.0018 0.0053 0.0050 0.0046 LATT 1 SFAC C H O F UNIT 64 76 12 12 L.S. 4 TEMP -123 SIZE 0.1 0.05 0.02 SHEL 7 0.9 HTAB EQIV $1 X-1, Y+1, Z EQIV $2 X, Y-1, Z HTAB O1B O2A_$1 HTAB O1A O2B_$2 FMAP 2 PLAN 20 WGHT 0.000000 EXTI 0.012983 FVAR 0.12583 F2A 4 0.850882 0.707457 0.041347 11.00000 0.07166 0.05642 = 0.04012 0.00526 -0.01083 -0.01776 F1B 4 0.460358 1.041566 0.311841 11.00000 0.08492 0.06695 = 0.04573 0.00093 -0.01238 -0.04588 O2B 3 0.801204 1.318694 0.222734 11.00000 0.03718 0.03814 = 0.03242 -0.00520 0.01089 -0.01431 F1A 4 0.761920 0.544244 0.087174 11.00000 0.06073 0.05190 = 0.05257 -0.00334 -0.01298 -0.01819 O3A 3 1.322288 0.240312 0.114968 11.00000 0.03877 0.03404 = 0.03841 -0.00927 -0.00055 -0.00885 O1B 3 0.434493 1.279806 0.363657 11.00000 0.03809 0.05220 = 0.03491 -0.00080 0.00255 -0.01563 AFIX 147 H1B 2 0.390514 1.288695 0.322890 11.00000 -1.50000 AFIX 0 O1A 3 0.816345 0.587860 0.226122 11.00000 0.03966 0.04093 = 0.04396 -0.00890 0.00557 -0.00872 AFIX 147 H1A 2 0.806516 0.512936 0.224021 11.00000 -1.50000 AFIX 0 O2A 3 1.296943 0.328630 0.220371 11.00000 0.03517 0.04112 = 0.03138 -0.00423 0.00111 -0.00422 O3B 3 0.856485 1.148178 0.154945 11.00000 0.04707 0.04757 = 0.03695 -0.01535 0.00849 -0.02471 F2B 4 0.648628 0.927904 0.394759 11.00000 0.06719 0.04205 = 0.06717 0.00901 -0.00739 -0.01843 F3B 4 0.399990 1.044437 0.421694 11.00000 0.06449 0.07582 = 0.05712 0.01028 0.00672 -0.04146 F3A 4 0.636025 0.741282 0.109174 11.00000 0.04856 0.07012 = 0.06683 -0.01133 -0.01639 0.01045 C11B 1 0.693931 1.292817 0.276196 11.00000 0.02813 0.03838 = 0.03650 -0.01155 0.00592 -0.01249 AFIX 43 H11B 2 0.601413 1.366189 0.286017 11.00000 -1.20000 AFIX 0 C11A 1 1.142185 0.429123 0.216503 11.00000 0.02312 0.03897 = 0.03372 -0.00933 0.00715 -0.00813 AFIX 43 H11A 2 1.077791 0.433568 0.258476 11.00000 -1.20000 AFIX 0 C10B 1 0.709257 1.174657 0.314769 11.00000 0.03140 0.03394 = 0.02917 -0.00193 -0.00418 -0.00960 C3A 1 0.933629 0.758532 0.178375 11.00000 0.05252 0.03053 = 0.04519 -0.00249 0.00573 -0.00976 AFIX 23 H3A1 2 0.968087 0.801476 0.132944 11.00000 -1.20000 H3A2 2 0.823213 0.819237 0.190844 11.00000 -1.20000 AFIX 0 C2B 1 0.584531 1.166637 0.373850 11.00000 0.03322 0.04179 = 0.03091 0.00451 -0.00336 -0.00896 C2A 1 0.907368 0.626216 0.166801 11.00000 0.03896 0.03555 = 0.03206 -0.00109 -0.00099 -0.00567 C4A 1 1.065295 0.741516 0.235681 11.00000 0.04992 0.02682 = 0.04685 -0.01607 0.00381 -0.00726 C12B 1 0.929053 1.204070 0.202681 11.00000 0.03031 0.04342 = 0.04230 -0.01409 0.01205 -0.00815 AFIX 13 H12B 2 1.024643 1.232183 0.179450 11.00000 -1.20000 AFIX 0 C10A 1 1.075729 0.519327 0.159969 11.00000 0.03331 0.02848 = 0.03396 -0.00586 -0.00162 -0.01399 C14A 1 1.174964 0.523774 0.093200 11.00000 0.05177 0.03882 = 0.03360 -0.00328 0.00372 -0.01669 AFIX 23 H14A 2 1.160933 0.617564 0.072140 11.00000 -1.20000 H14B 2 1.130642 0.483184 0.057893 11.00000 -1.20000 AFIX 0 C1A 1 0.789847 0.654163 0.101117 11.00000 0.04368 0.04546 = 0.04602 -0.00809 0.00143 -0.00634 C4B 1 0.758949 1.259029 0.446874 11.00000 0.04500 0.04864 = 0.02404 -0.00697 0.00302 -0.01551 C12A 1 1.385126 0.314673 0.153710 11.00000 0.03278 0.04242 = 0.04428 -0.00412 0.00811 -0.00824 AFIX 13 H12A 2 1.509718 0.268137 0.164778 11.00000 -1.20000 AFIX 0 C3B 1 0.662283 1.160719 0.447839 11.00000 0.04395 0.05004 = 0.03083 -0.00094 0.00177 -0.01117 AFIX 23 H3B1 2 0.569599 1.179466 0.482188 11.00000 -1.20000 H3B2 2 0.740628 1.069608 0.464462 11.00000 -1.20000 AFIX 0 C5A 1 1.029227 0.723060 0.307461 11.00000 0.05574 0.03367 = 0.04703 -0.00633 0.00254 -0.01363 AFIX 43 H5A 2 0.918792 0.720494 0.321110 11.00000 -1.20000 AFIX 0 C9B 1 0.934411 1.216959 0.444680 11.00000 0.04563 0.07177 = 0.04194 -0.01879 0.00295 -0.02581 AFIX 43 H9B 2 0.993839 1.124491 0.447978 11.00000 -1.20000 AFIX 0 C1B 1 0.525391 1.045177 0.375091 11.00000 0.05253 0.05282 = 0.04340 0.00300 0.00444 -0.02749 C13B 1 0.998219 1.099206 0.267727 11.00000 0.03474 0.04706 = 0.05106 -0.01543 0.00683 -0.00930 AFIX 23 H13A 2 1.055808 1.135339 0.300840 11.00000 -1.20000 H13B 2 1.084173 1.021013 0.253077 11.00000 -1.20000 AFIX 0 C5B 1 0.675198 1.394723 0.442811 11.00000 0.05931 0.05355 = 0.04491 -0.01514 -0.00604 -0.00957 AFIX 43 H5B 2 0.554364 1.426339 0.445558 11.00000 -1.20000 AFIX 0 C13A 1 1.363001 0.448437 0.110192 11.00000 0.04300 0.05302 = 0.03968 -0.01189 0.01222 -0.01670 AFIX 23 H13C 2 1.424178 0.437773 0.065197 11.00000 -1.20000 H13D 2 1.413253 0.500130 0.136780 11.00000 -1.20000 AFIX 0 C8A 1 1.354337 0.721537 0.270364 11.00000 0.04808 0.06505 = 0.09968 -0.03340 0.01172 -0.02650 AFIX 43 H8A 2 1.466556 0.720206 0.257360 11.00000 -1.20000 AFIX 0 C14B 1 0.857124 1.055573 0.305977 11.00000 0.04519 0.04017 = 0.04269 -0.00410 -0.00103 -0.00996 AFIX 23 H14C 2 0.819455 0.998771 0.278139 11.00000 -1.20000 H14D 2 0.900849 1.002425 0.353407 11.00000 -1.20000 AFIX 0 C6A 1 1.151984 0.708360 0.359361 11.00000 0.07641 0.06023 = 0.04175 -0.00839 -0.00264 -0.02716 AFIX 43 H6A 2 1.124001 0.699362 0.408234 11.00000 -1.20000 AFIX 0 C9A 1 1.229040 0.738561 0.218334 11.00000 0.06829 0.05588 = 0.04777 -0.01706 0.00876 -0.02816 AFIX 43 H9A 2 1.257375 0.748407 0.169513 11.00000 -1.20000 AFIX 0 C7B 1 0.941582 1.438827 0.431615 11.00000 0.11342 0.08687 = 0.04969 -0.00247 -0.01806 -0.06639 AFIX 43 H7B 2 1.003361 1.500947 0.425070 11.00000 -1.20000 AFIX 0 C7A 1 1.312545 0.706693 0.340919 11.00000 0.06995 0.06332 = 0.07159 -0.00675 -0.01424 -0.02468 AFIX 43 H7A 2 1.396526 0.695185 0.377047 11.00000 -1.20000 AFIX 0 C8B 1 1.026476 1.305895 0.437793 11.00000 0.05602 0.11153 = 0.04557 -0.02452 0.00436 -0.03805 AFIX 43 H8B 2 1.147730 1.274582 0.437375 11.00000 -1.20000 AFIX 0 C6B 1 0.766191 1.483118 0.434859 11.00000 0.09617 0.06010 = 0.07127 -0.00636 -0.02433 -0.02597 AFIX 43 H6B 2 0.707718 1.575743 0.431558 11.00000 -1.20000 AFIX 0 C15A 1 1.374862 0.099664 0.143599 11.00000 0.03339 0.03695 = 0.04587 -0.00442 -0.00172 -0.00690 AFIX 23 H15A 2 1.320923 0.084038 0.189761 11.00000 -1.20000 H15B 2 1.500505 0.064824 0.151592 11.00000 -1.20000 AFIX 0 C16A 1 1.319742 0.030760 0.090456 11.00000 0.05861 0.04108 = 0.06232 -0.01279 -0.00211 -0.00946 AFIX 137 H16A 2 1.194819 0.062645 0.084830 11.00000 -1.50000 H16B 2 1.358749 -0.065646 0.107430 11.00000 -1.50000 H16C 2 1.369647 0.050267 0.044390 11.00000 -1.50000 AFIX 0 C15B 1 0.822483 1.226661 0.084361 11.00000 0.04576 0.05054 = 0.03945 -0.00335 0.00932 -0.02258 AFIX 23 H15C 2 0.926185 1.247395 0.066505 11.00000 -1.20000 H15D 2 0.729879 1.311554 0.085260 11.00000 -1.20000 AFIX 0 C16B 1 0.769968 1.146130 0.036824 11.00000 0.08681 0.08670 = 0.04497 -0.01836 0.00751 -0.05083 AFIX 137 H16D 2 0.862939 1.062785 0.036022 11.00000 -1.50000 H16E 2 0.745149 1.197184 -0.011665 11.00000 -1.50000 H16F 2 0.667582 1.125922 0.055124 11.00000 -1.50000 AFIX 0 HKLF 4 REM 99SOT033 in P-1 REM R1 = 0.0568 for 2058 Fo > 4sig(Fo) and 0.1592 for all 4495 data REM 402 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.203, deepest hole -0.195, 1-sigma level 0.050 Q1 1 0.7906 1.0297 0.2307 11.00000 0.05 0.20 Q2 1 0.8190 0.9094 0.0771 11.00000 0.05 0.20 Q3 1 1.4918 0.1826 0.2496 11.00000 0.05 0.19 Q4 1 0.8792 0.6061 0.2063 11.00000 0.05 0.19 Q5 1 1.3570 0.1651 0.2246 11.00000 0.05 0.18 Q6 1 1.2952 0.1753 0.2258 11.00000 0.05 0.17 Q7 1 0.9561 0.4898 0.1983 11.00000 0.05 0.17 Q8 1 0.9196 1.1203 0.3022 11.00000 0.05 0.17 Q9 1 0.7093 0.5066 0.2880 11.00000 0.05 0.17 Q10 1 1.0897 0.9248 0.4119 11.00000 0.05 0.17 Q11 1 0.8094 1.1546 -0.0083 11.00000 0.05 0.17 Q12 1 0.9663 0.9125 0.1805 11.00000 0.05 0.17 Q13 1 1.0617 1.5057 0.4134 11.00000 0.05 0.16 Q14 1 1.0237 0.6642 0.1990 11.00000 0.05 0.16 Q15 1 1.1153 1.0876 0.4723 11.00000 0.05 0.16 Q16 1 1.2540 0.6402 0.0130 11.00000 0.05 0.16 Q17 1 1.0375 1.0609 0.4233 11.00000 0.05 0.16 Q18 1 1.4747 0.8381 0.3538 11.00000 0.05 0.16 Q19 1 0.4873 1.3065 0.3986 11.00000 0.05 0.16 Q20 1 1.3907 0.5808 0.1785 11.00000 0.05 0.16