TITL s92 in P-1 CELL 0.71073 10.9353 11.1412 15.5260 81.631 82.691 86.120 ZERR 1.00 0.0003 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N S CR UNIT 56 40 6 36 1 MERG 2 ACTA OMIT 4 -4 4 OMIT 4 3 0 EADP S5A S5B EADP S6A S6B EADP C1A C2B EADP C2A C1B EADP C5A C6B EADP C6A C5B EADP C7A C7B EADP C8A C8B EADP C9A C9B EADP C10A C10B EADP S15A S15B EADP S16A S16B EADP C11A C12B EADP C12A C11B EADP C15A C16B EADP C16A C15B EADP C17A C17B EADP C18A C18B EADP C19A C19B EADP C20A C20B EADP S23A S23B EADP C21A C22B EADP C22A C21B EADP C24A C24B EADP C25A C25B EXYZ C1A C2B EXYZ C2A C1B EXYZ C5A C6B EXYZ C6A C5B EXYZ C11A C12B EXYZ C12A C11B EXYZ C15A C16B EXYZ C16A C15B EXYZ C21A C22B EXYZ C22A C21B FMAP 2 BOND $H PLAN 10 SIZE 0.05 0.15 0.35 L.S. 20 TEMP -153.00 WGHT 0.034700 0.282400 FVAR 0.16716 0.86288 0.96904 0.29914 0.95888 0.94135 MOLE 1 CR1 5 0.000000 0.500000 0.000000 10.50000 0.01732 0.01743 = 0.01660 -0.00453 -0.00168 0.00111 S31 4 0.220739 0.848479 0.026597 11.00000 0.04977 0.02567 = 0.02914 0.00305 -0.01324 -0.01529 S32 4 0.014964 0.525650 -0.310116 11.00000 0.02764 0.03541 = 0.01820 -0.00099 -0.00549 0.00344 S33 4 -0.386267 0.731292 -0.006923 11.00000 0.02433 0.02931 = 0.02566 -0.00288 -0.00649 0.00925 N31 3 0.092434 0.648148 0.005708 11.00000 0.02133 0.02322 = 0.02176 -0.00560 0.00000 -0.00027 N32 3 0.022924 0.527059 -0.131132 11.00000 0.02050 0.01896 = 0.02444 -0.00367 -0.00286 0.00314 N33 3 -0.156750 0.605019 -0.000669 11.00000 0.02090 0.02073 = 0.01874 -0.00487 -0.00058 -0.00085 C31 1 0.145073 0.731814 0.014409 11.00000 0.02429 0.02415 = 0.01366 0.00041 -0.00346 0.00372 C32 1 0.019520 0.526737 -0.205826 11.00000 0.01258 0.01865 = 0.02883 -0.00052 -0.00358 0.00472 C33 1 -0.251526 0.659009 -0.003387 11.00000 0.02382 0.01746 = 0.01553 -0.00313 -0.00118 -0.00178 MOLE 2 S1 4 0.289124 0.695827 0.582450 11.00000 0.03142 0.01494 = 0.01746 -0.00141 -0.00527 -0.00009 S2 4 0.360646 0.435935 0.626335 11.00000 0.02992 0.01567 = 0.01696 -0.00196 -0.00461 0.00163 S3 4 0.345699 0.398201 0.424719 11.00000 0.03028 0.01530 = 0.01742 -0.00222 -0.00589 0.00199 S4 4 0.278060 0.659564 0.382553 11.00000 0.03843 0.01482 = 0.01800 -0.00317 -0.00850 0.00246 C3 1 0.322488 0.554742 0.546393 11.00000 0.02290 0.01561 = 0.02028 -0.00157 -0.00355 -0.00095 C4 1 0.316183 0.539463 0.460925 11.00000 0.02407 0.01718 = 0.01879 -0.00183 -0.00359 -0.00099 PART 1 C2A 1 0.346461 0.524651 0.710289 21.00000 0.01849 0.01951 = 0.01769 -0.00225 -0.00056 -0.00219 C1A 1 0.312678 0.642661 0.689488 21.00000 0.01917 0.01882 = 0.01815 -0.00253 -0.00155 -0.00250 S5A 4 0.285381 0.728230 0.776309 21.00000 0.03294 0.01534 = 0.01858 -0.00408 -0.00512 0.00105 C8A 1 0.336707 0.597310 0.852684 21.00000 0.02239 0.01841 = 0.01467 -0.00057 0.00068 -0.00044 AFIX 23 H8A1 2 0.415815 0.613738 0.872358 21.00000 -1.20000 H8A2 2 0.274582 0.583576 0.904904 21.00000 -1.20000 AFIX 0 C7A 1 0.353270 0.484378 0.805707 21.00000 0.02640 0.01563 = 0.01906 -0.00092 -0.00164 -0.00247 AFIX 23 H7A1 2 0.434160 0.441916 0.814485 21.00000 -1.20000 H7A2 2 0.287524 0.427634 0.829694 21.00000 -1.20000 AFIX 0 SAME C2A > C7A C6A 1 0.299303 0.574038 0.296354 31.00000 0.02425 0.01849 = 0.01780 -0.00317 -0.00531 -0.00239 C5A 1 0.329593 0.455274 0.316361 31.00000 0.02122 0.02113 = 0.01646 -0.00394 -0.00419 -0.00063 S6A 4 0.341953 0.370614 0.229210 31.00000 0.02675 0.01797 = 0.01929 -0.00638 -0.00348 -0.00026 C10A 1 0.314703 0.509934 0.152582 31.00000 0.02701 0.02811 = 0.01785 -0.00519 -0.00725 0.00301 AFIX 23 H10A 2 0.391074 0.528476 0.112567 31.00000 -1.20000 H10B 2 0.249173 0.497463 0.116731 31.00000 -1.20000 AFIX 0 C9A 1 0.275454 0.616917 0.204217 31.00000 0.03058 0.01934 = 0.01464 -0.00096 -0.00405 -0.00505 AFIX 23 H9A1 2 0.324173 0.688305 0.179511 31.00000 -1.20000 H9A2 2 0.186821 0.640045 0.201737 31.00000 -1.20000 AFIX 0 PART 2 SAME C2A > C7A C2B 1 0.312678 0.642661 0.689488 -21.00000 0.01917 0.01882 = 0.01815 -0.00253 -0.00155 -0.00250 C1B 1 0.346461 0.524651 0.710289 -21.00000 0.01849 0.01951 = 0.01769 -0.00225 -0.00056 -0.00219 S5B 4 0.368403 0.456947 0.815285 -21.00000 0.03294 0.01534 = 0.01858 -0.00408 -0.00512 0.00105 C8B 1 0.347804 0.615312 0.844189 -21.00000 0.02239 0.01841 = 0.01467 -0.00057 0.00068 -0.00044 AFIX 23 H8B1 2 0.294803 0.615273 0.900853 -21.00000 -1.20000 H8B2 2 0.429043 0.644896 0.850685 -21.00000 -1.20000 AFIX 0 C7B 1 0.287807 0.700986 0.771849 -21.00000 0.02640 0.01563 = 0.01906 -0.00092 -0.00164 -0.00247 AFIX 23 H7B1 2 0.197805 0.711898 0.788843 -21.00000 -1.20000 H7B2 2 0.324051 0.781577 0.762648 -21.00000 -1.20000 AFIX 0 SAME C2A > C7A C6B 1 0.329593 0.455274 0.316361 -31.00000 0.02122 0.02113 = 0.01646 -0.00394 -0.00419 -0.00063 C5B 1 0.299303 0.574038 0.296354 -31.00000 0.02425 0.01849 = 0.01780 -0.00317 -0.00531 -0.00239 S6B 4 0.294982 0.636667 0.188600 -31.00000 0.02675 0.01797 = 0.01929 -0.00638 -0.00348 -0.00026 C10B 1 0.289128 0.479363 0.162506 -31.00000 0.02701 0.02811 = 0.01785 -0.00519 -0.00725 0.00301 AFIX 23 H10C 2 0.203792 0.463656 0.153881 -31.00000 -1.20000 H10D 2 0.343496 0.469697 0.107631 -31.00000 -1.20000 AFIX 0 C9B 1 0.332088 0.387966 0.238895 -31.00000 0.03058 0.01934 = 0.01464 -0.00096 -0.00405 -0.00505 AFIX 23 H9B1 2 0.276237 0.319706 0.253412 -31.00000 -1.20000 H9B2 2 0.416704 0.354753 0.222325 -31.00000 -1.20000 AFIX 0 MOLE 3 PART 0 S11 4 0.099850 0.231725 0.608385 11.00000 0.02438 0.02431 = 0.02080 -0.00581 -0.00566 0.00713 S12 4 0.190786 -0.024971 0.638823 11.00000 0.02286 0.01971 = 0.01786 -0.00257 -0.00321 -0.00102 S13 4 0.183621 -0.048748 0.435273 11.00000 0.02355 0.01851 = 0.01818 -0.00235 -0.00258 -0.00192 S14 4 0.091762 0.207919 0.403873 11.00000 0.02474 0.02383 = 0.01921 -0.00504 -0.00658 0.00650 C13 1 0.144121 0.097091 0.564695 11.00000 0.01399 0.02243 = 0.02108 -0.00158 -0.00294 0.00106 C14 1 0.140862 0.087106 0.477562 11.00000 0.01648 0.02155 = 0.01921 -0.00125 -0.00404 -0.00024 PART 3 SAME C2A > C7A C12A 1 0.167318 0.054913 0.727903 41.00000 0.01412 0.02697 = 0.01822 -0.00406 -0.00361 -0.00175 C11A 1 0.126951 0.171965 0.714437 41.00000 0.01550 0.02650 = 0.02285 -0.00797 -0.00437 0.00203 S15A 4 0.104330 0.257990 0.800851 41.00000 0.02054 0.02308 = 0.01528 -0.00424 -0.00317 0.00114 C18A 1 0.133925 0.116152 0.875643 41.00000 0.03157 0.02109 = 0.02099 -0.00737 -0.00388 0.00212 AFIX 23 H18A 2 0.195139 0.129755 0.914590 41.00000 -1.20000 H18B 2 0.056542 0.092222 0.912694 41.00000 -1.20000 AFIX 0 C17A 1 0.183219 0.014321 0.821358 41.00000 0.03230 0.03666 = 0.03779 -0.00190 -0.01198 -0.01639 AFIX 23 H17A 2 0.271688 -0.004962 0.827420 41.00000 -1.20000 H17B 2 0.137521 -0.059975 0.843004 41.00000 -1.20000 AFIX 0 SAME C2A > C7A C16A 1 0.116397 0.129177 0.314455 51.00000 0.01381 0.02445 = 0.02154 -0.00289 -0.00350 -0.00157 C15A 1 0.157760 0.011981 0.329191 51.00000 0.01565 0.02300 = 0.01928 -0.00309 -0.00334 -0.00369 S16A 4 0.173279 -0.068016 0.239384 51.00000 0.02917 0.02150 = 0.01974 -0.00471 -0.00214 -0.00545 C20A 1 0.138068 0.074169 0.166825 51.00000 0.02107 0.02691 = 0.01858 -0.00306 -0.00252 0.00058 AFIX 23 H20A 2 0.214166 0.101734 0.129697 51.00000 -1.20000 H20B 2 0.077237 0.059450 0.127919 51.00000 -1.20000 AFIX 0 C19A 1 0.085460 0.172348 0.223274 51.00000 0.01972 0.02346 = 0.01990 -0.00068 -0.00764 -0.00042 AFIX 23 H19A 2 0.122936 0.250809 0.200256 51.00000 -1.20000 H19B 2 -0.005090 0.183543 0.223043 51.00000 -1.20000 AFIX 0 PART 4 SAME C2A > C7A C12B 1 0.126951 0.171965 0.714437 -41.00000 0.01550 0.02650 = 0.02285 -0.00797 -0.00437 0.00203 C11B 1 0.167318 0.054913 0.727903 -41.00000 0.01412 0.02697 = 0.01822 -0.00406 -0.00361 -0.00175 S15B 4 0.186690 -0.011551 0.834750 -41.00000 0.02054 0.02308 = 0.01528 -0.00424 -0.00317 0.00114 C18B 1 0.140687 0.136237 0.873035 -41.00000 0.03157 0.02109 = 0.02099 -0.00737 -0.00388 0.00212 AFIX 23 H18C 2 0.074361 0.125034 0.922795 -41.00000 -1.20000 H18D 2 0.212143 0.168464 0.893862 -41.00000 -1.20000 AFIX 0 C17B 1 0.094456 0.227941 0.798118 -41.00000 0.03230 0.03666 = 0.03779 -0.00190 -0.01198 -0.01639 AFIX 23 H17C 2 0.004053 0.243627 0.809442 -41.00000 -1.20000 H17D 2 0.134923 0.305866 0.793383 -41.00000 -1.20000 AFIX 0 SAME C2A > C7A C16B 1 0.157760 0.011981 0.329191 -51.00000 0.01565 0.02300 = 0.01928 -0.00309 -0.00334 -0.00369 C15B 1 0.116397 0.129177 0.314455 -51.00000 0.01381 0.02445 = 0.02154 -0.00289 -0.00350 -0.00157 S16B 4 0.075866 0.186519 0.212281 -51.00000 0.02917 0.02150 = 0.01974 -0.00471 -0.00214 -0.00545 C20B 1 0.140586 0.043514 0.172142 -51.00000 0.02107 0.02691 = 0.01858 -0.00306 -0.00252 0.00058 AFIX 23 H20C 2 0.082602 0.014307 0.136674 -51.00000 -1.20000 H20D 2 0.219711 0.058523 0.134540 -51.00000 -1.20000 AFIX 0 C19B 1 0.161808 -0.053432 0.251275 -51.00000 0.01972 0.02346 = 0.01990 -0.00068 -0.00764 -0.00042 AFIX 23 H19C 2 0.096640 -0.113104 0.261037 -51.00000 -1.20000 H19D 2 0.242954 -0.097225 0.240691 -51.00000 -1.20000 AFIX 0 MOLE 4 PART 0 S21 4 0.534526 -0.150077 0.421504 11.00000 0.02202 0.01333 = 0.01635 -0.00226 -0.00379 0.00131 S22 4 0.465451 0.112323 0.375661 11.00000 0.02240 0.01301 = 0.01555 -0.00208 -0.00439 0.00151 C23 1 0.499737 -0.007768 0.457392 11.00000 0.01656 0.01591 = 0.01709 -0.00193 -0.00312 0.00080 PART 5 SAME C2A > C7A C22A 1 0.486303 0.022494 0.291000 61.00000 0.01672 0.01558 = 0.01576 -0.00310 -0.00193 -0.00107 C21A 1 0.517211 -0.095135 0.312636 61.00000 0.01647 0.01808 = 0.01547 -0.00455 -0.00234 -0.00108 S23A 4 0.539867 -0.181689 0.225946 61.00000 0.02934 0.01577 = 0.01780 -0.00508 -0.00479 0.00059 C25A 1 0.496502 -0.048041 0.148205 61.00000 0.02534 0.02386 = 0.01547 -0.00353 -0.00437 0.00033 AFIX 23 H25A 2 0.563361 -0.033697 0.099088 61.00000 -1.20000 H25B 2 0.420550 -0.063166 0.123756 61.00000 -1.20000 AFIX 0 C24A 1 0.474349 0.064457 0.196414 61.00000 0.02078 0.01813 = 0.01823 -0.00088 -0.00504 -0.00364 AFIX 23 H24A 2 0.535982 0.125312 0.171923 61.00000 -1.20000 H24B 2 0.390893 0.102187 0.189672 61.00000 -1.20000 AFIX 0 PART 6 SAME C2A > C7A C22B 1 0.517211 -0.095135 0.312636 -61.00000 0.01647 0.01808 = 0.01547 -0.00455 -0.00234 -0.00108 C21B 1 0.486303 0.022494 0.291000 -61.00000 0.01672 0.01558 = 0.01576 -0.00310 -0.00193 -0.00107 S23B 4 0.468976 0.083256 0.185131 -61.00000 0.02934 0.01577 = 0.01780 -0.00508 -0.00479 0.00059 C25B 1 0.497032 -0.073211 0.155505 -61.00000 0.02534 0.02386 = 0.01547 -0.00353 -0.00437 0.00033 AFIX 23 H25C 2 0.420886 -0.100098 0.137386 -61.00000 -1.20000 H25D 2 0.562823 -0.073149 0.105408 -61.00000 -1.20000 AFIX 0 C24B 1 0.536047 -0.162438 0.234431 -61.00000 0.02078 0.01813 = 0.01823 -0.00088 -0.00504 -0.00364 AFIX 23 H24C 2 0.485024 -0.234411 0.245101 -61.00000 -1.20000 H24D 2 0.623779 -0.190091 0.222783 -61.00000 -1.20000 HKLF 4 REM s92 in P-1 REM R1 = 0.0379 for 5705 Fo > 4sig(Fo) and 0.0749 for all 8416 data REM 498 parameters refined using 450 restraints END WGHT 0.0339 0.3128 REM Highest difference peak 0.406, deepest hole -0.408, 1-sigma level 0.089 Q1 1 0.0891 0.1797 0.2771 11.00000 0.05 0.41 Q2 1 0.0120 0.5009 -0.4331 11.00000 0.05 0.38 Q3 1 0.0183 0.5804 -0.1703 11.00000 0.05 0.37 Q4 1 0.4860 0.0526 0.4169 11.00000 0.05 0.36 Q5 1 0.1297 0.0042 0.3353 11.00000 0.05 0.35 Q6 1 0.1618 -0.0354 0.2856 11.00000 0.05 0.35 Q7 1 0.2854 0.5903 0.2486 11.00000 0.05 0.35 Q8 1 0.1701 0.0432 0.7895 11.00000 0.05 0.34 Q9 1 -0.0198 0.5449 -0.3727 11.00000 0.05 0.34 Q10 1 0.2940 0.4223 0.3741 11.00000 0.05 0.34