TITL 01SOT027 in P-1 CELL 0.71073 9.4890 9.4925 27.4534 91.483 88.321 73.520 ZERR 4 0.0009 0.0009 0.0005 0.003 0.003 0.004 LATT 1 SFAC C H N O UNIT 120 92 12 8 SHEL 7 0.9 ACTA TEMP -123 SIZE 0.1 0.08 0.03 HTAB EQIV $1 -x+1, -y+2, -z EQIV $2 -x+2, -y, -z-1 HTAB N2 O2_$1 HTAB N5 O4_$2 FMAP 2 PLAN 60 BOND L.S. 4 WGHT 0.061300 0.578300 EXTI 0.002688 FVAR 0.59209 MOLE 1 N1 3 0.896959 0.708551 0.129684 11.00000 0.02472 0.04306 = 0.02516 0.00623 0.00028 -0.01376 AFIX 43 H1 2 0.984278 0.711404 0.118851 11.00000 -1.20000 AFIX 0 N2 3 0.730919 0.828044 0.015466 11.00000 0.01930 0.03110 = 0.02360 -0.00013 0.00152 -0.00867 AFIX 43 H2 2 0.635611 0.855469 0.022250 11.00000 -1.20000 AFIX 0 N3 3 0.767896 0.872967 -0.115003 11.00000 0.01647 0.04233 = 0.02801 -0.00002 -0.00214 -0.00374 AFIX 43 H3 2 0.864505 0.843597 -0.114438 11.00000 -1.20000 AFIX 0 O1 4 0.657738 0.765072 0.108380 11.00000 0.02542 0.04922 = 0.02807 0.00522 0.00052 -0.00584 O2 4 0.564839 0.942816 -0.063004 11.00000 0.02260 0.04561 = 0.03068 0.00763 -0.00016 -0.00538 C1 1 0.760700 0.679807 0.204863 11.00000 0.03096 0.03896 = 0.02517 -0.00230 -0.00037 -0.00694 AFIX 43 H1A 2 0.669109 0.726520 0.191166 11.00000 -1.20000 AFIX 0 C2 1 0.765102 0.630181 0.251902 11.00000 0.03247 0.05623 = 0.02838 0.00169 0.00017 -0.00948 AFIX 43 H2A 2 0.675908 0.643096 0.270420 11.00000 -1.20000 AFIX 0 C3 1 0.897344 0.562184 0.272266 11.00000 0.04634 0.04413 = 0.02543 0.00662 -0.00642 -0.01332 AFIX 43 H3A 2 0.899593 0.529111 0.304676 11.00000 -1.20000 AFIX 0 C4 1 1.025929 0.542878 0.245038 11.00000 0.03393 0.04537 = 0.03286 -0.00059 -0.01122 -0.00980 AFIX 43 H4A 2 1.117248 0.494947 0.258689 11.00000 -1.20000 AFIX 0 C5 1 1.023897 0.592433 0.197994 11.00000 0.02861 0.04993 = 0.02658 -0.00360 -0.00055 -0.01086 AFIX 43 H5A 2 1.113289 0.579571 0.179595 11.00000 -1.20000 AFIX 0 C6 1 0.890518 0.660912 0.177960 11.00000 0.02914 0.03199 = 0.01974 -0.00390 -0.00237 -0.01290 C7 1 0.787948 0.750216 0.097936 11.00000 0.02502 0.02598 = 0.02569 -0.00428 0.00157 -0.00613 C8 1 0.836315 0.773557 0.048369 11.00000 0.01850 0.03017 = 0.02175 -0.00110 -0.00179 -0.00685 C9 1 0.971680 0.744146 0.024341 11.00000 0.02531 0.02939 = 0.02341 -0.00373 -0.00315 -0.00961 C10 1 0.946423 0.779138 -0.024986 11.00000 0.02430 0.01966 = 0.02541 -0.00660 0.00118 -0.00594 C11 1 0.794399 0.833910 -0.029411 11.00000 0.02162 0.02372 = 0.02364 0.00286 -0.00010 -0.00540 C12 1 0.697974 0.888186 -0.070217 11.00000 0.02344 0.02759 = 0.02589 -0.00311 0.00273 -0.00796 C13 1 0.711693 0.896303 -0.162108 11.00000 0.02568 0.03916 = 0.02232 0.00403 -0.00648 -0.01019 C14 1 0.812883 0.853835 -0.201039 11.00000 0.03391 0.05354 = 0.02921 0.00179 0.00142 -0.01002 AFIX 43 H14 2 0.914006 0.812178 -0.194958 11.00000 -1.20000 AFIX 0 C15 1 0.768578 0.871306 -0.248471 11.00000 0.04594 0.04670 = 0.02739 0.00128 0.00671 -0.01204 AFIX 43 H15 2 0.838940 0.843149 -0.274861 11.00000 -1.20000 AFIX 0 C16 1 0.621378 0.929954 -0.257355 11.00000 0.04629 0.04048 = 0.02749 0.00008 -0.00780 -0.01424 AFIX 43 H16 2 0.589550 0.941124 -0.289884 11.00000 -1.20000 AFIX 0 C17 1 0.520634 0.972310 -0.218506 11.00000 0.03803 0.03457 = 0.03322 0.00408 -0.01298 -0.00244 AFIX 43 H17 2 0.419405 1.012433 -0.224742 11.00000 -1.20000 AFIX 0 C18 1 0.563937 0.957574 -0.170749 11.00000 0.02967 0.02842 = 0.03024 0.00477 -0.00025 -0.00749 AFIX 43 H18 2 0.493831 0.988815 -0.144401 11.00000 -1.20000 AFIX 0 C19 1 1.122185 0.686682 0.043406 11.00000 0.02704 0.02116 = 0.01966 0.00204 -0.00119 -0.01123 C20 1 1.183579 0.776788 0.071004 11.00000 0.02797 0.02815 = 0.03121 -0.00377 -0.00133 -0.00692 AFIX 43 H20 2 1.125729 0.873375 0.080408 11.00000 -1.20000 AFIX 0 C21 1 1.327936 0.728424 0.085125 11.00000 0.03271 0.03608 = 0.03236 -0.00180 -0.00892 -0.01123 AFIX 43 H21 2 1.369223 0.792414 0.103311 11.00000 -1.20000 AFIX 0 C22 1 1.411767 0.586507 0.072631 11.00000 0.02351 0.04444 = 0.03627 0.00795 -0.01080 -0.00695 AFIX 43 H22 2 1.510559 0.552318 0.082390 11.00000 -1.20000 AFIX 0 C23 1 1.351036 0.495630 0.046044 11.00000 0.02991 0.04158 = 0.04583 -0.00111 -0.00358 -0.00273 AFIX 43 H23 2 1.408556 0.398213 0.037545 11.00000 -1.20000 AFIX 0 C24 1 1.206940 0.543637 0.031353 11.00000 0.02961 0.02976 = 0.03572 -0.00185 -0.00753 -0.00929 AFIX 43 H24 2 1.166281 0.479175 0.013147 11.00000 -1.20000 AFIX 0 C25 1 1.066184 0.768640 -0.062174 11.00000 0.02258 0.02355 = 0.01952 0.00227 -0.00214 -0.00353 C26 1 1.157067 0.860489 -0.057804 11.00000 0.02979 0.03091 = 0.02437 -0.00546 0.00214 -0.00737 AFIX 43 H26 2 1.138263 0.932955 -0.032056 11.00000 -1.20000 AFIX 0 C27 1 1.273980 0.847455 -0.090409 11.00000 0.03250 0.02967 = 0.03754 -0.00001 0.00461 -0.01032 AFIX 43 H27 2 1.334683 0.911032 -0.086948 11.00000 -1.20000 AFIX 0 C28 1 1.303140 0.743159 -0.127829 11.00000 0.02970 0.03769 = 0.02691 -0.00481 0.00950 -0.00800 AFIX 43 H28 2 1.383592 0.734791 -0.150218 11.00000 -1.20000 AFIX 0 C29 1 1.215300 0.650749 -0.132770 11.00000 0.03880 0.03788 = 0.03597 -0.01032 0.00569 -0.00820 AFIX 43 H29 2 1.234696 0.579111 -0.158784 11.00000 -1.20000 AFIX 0 C30 1 1.098590 0.662096 -0.099836 11.00000 0.02648 0.03524 = 0.03509 -0.00454 -0.00074 -0.01417 AFIX 43 H30 2 1.040058 0.596338 -0.103026 11.00000 -1.20000 AFIX 0 MOLE 2 C31 1 0.672734 0.294791 -0.284709 11.00000 0.02493 0.02841 = 0.02398 -0.00589 -0.00235 -0.00452 AFIX 43 H31 2 0.709088 0.200275 -0.300275 11.00000 -1.20000 AFIX 0 C32 1 0.637181 0.309788 -0.235086 11.00000 0.03517 0.02790 = 0.03238 0.00764 0.00277 -0.00730 AFIX 43 H32 2 0.648803 0.224076 -0.216701 11.00000 -1.20000 AFIX 0 C33 1 0.585754 0.445127 -0.211976 11.00000 0.03387 0.04169 = 0.02200 0.00005 0.00125 -0.00946 AFIX 43 H33 2 0.562674 0.452766 -0.177927 11.00000 -1.20000 AFIX 0 C34 1 0.567742 0.569480 -0.238195 11.00000 0.04018 0.02952 = 0.02712 -0.00484 0.00571 -0.00095 AFIX 43 H34 2 0.532445 0.663719 -0.222371 11.00000 -1.20000 AFIX 0 C35 1 0.601039 0.557324 -0.287631 11.00000 0.03052 0.02840 = 0.02960 -0.00216 0.00149 -0.00281 AFIX 43 H35 2 0.587417 0.643719 -0.305786 11.00000 -1.20000 AFIX 0 C36 1 0.653869 0.421340 -0.311059 11.00000 0.01965 0.02609 = 0.02264 0.00354 -0.00160 -0.00263 C37 1 0.741618 0.303314 -0.393510 11.00000 0.02073 0.02947 = 0.01874 -0.00373 -0.00091 -0.00178 C38 1 0.771107 0.340914 -0.444093 11.00000 0.02052 0.01646 = 0.02128 -0.00166 -0.00299 0.00074 C39 1 0.742554 0.473269 -0.467949 11.00000 0.01965 0.02221 = 0.02439 -0.00342 0.00011 -0.00421 C40 1 0.778469 0.437098 -0.518129 11.00000 0.01812 0.02648 = 0.02848 -0.00080 -0.00096 -0.00649 C41 1 0.830932 0.283803 -0.522914 11.00000 0.02408 0.02479 = 0.01562 0.00159 -0.00166 -0.00792 C42 1 0.883672 0.179352 -0.564193 11.00000 0.02393 0.02114 = 0.02423 0.00270 -0.00322 -0.00351 C43 1 0.868717 0.162727 -0.655099 11.00000 0.02997 0.03363 = 0.01658 -0.00251 0.00221 -0.00885 C44 1 0.791540 0.244000 -0.692292 11.00000 0.04603 0.04390 = 0.02649 0.00095 -0.00691 -0.00277 AFIX 43 H44 2 0.735884 0.343351 -0.685905 11.00000 -1.20000 AFIX 0 C45 1 0.795397 0.181063 -0.738424 11.00000 0.04235 0.06532 = 0.02537 0.00510 -0.01120 -0.00151 AFIX 43 H45 2 0.743620 0.237847 -0.763700 11.00000 -1.20000 AFIX 0 C46 1 0.874381 0.035506 -0.748070 11.00000 0.03867 0.05223 = 0.02573 -0.01217 -0.00384 -0.01030 AFIX 43 H46 2 0.875977 -0.008811 -0.779585 11.00000 -1.20000 AFIX 0 C47 1 0.950463 -0.043381 -0.710941 11.00000 0.03569 0.03160 = 0.03573 -0.00942 0.00851 -0.00804 AFIX 43 H47 2 1.004791 -0.143265 -0.717085 11.00000 -1.20000 AFIX 0 C48 1 0.949474 0.019590 -0.664977 11.00000 0.03097 0.02625 = 0.02567 -0.00148 0.00176 -0.00509 AFIX 43 H48 2 1.004766 -0.036223 -0.640149 11.00000 -1.20000 AFIX 0 C49 1 0.689155 0.626807 -0.447782 11.00000 0.02458 0.02923 = 0.02108 -0.00059 0.00702 -0.00549 C50 1 0.779365 0.686424 -0.419731 11.00000 0.03359 0.03736 = 0.03004 -0.00432 -0.00079 -0.01065 AFIX 43 H50 2 0.873529 0.626133 -0.411697 11.00000 -1.20000 AFIX 0 C51 1 0.734376 0.831931 -0.403331 11.00000 0.04126 0.03393 = 0.04478 -0.01610 0.00289 -0.01552 AFIX 43 H51 2 0.797149 0.871102 -0.384210 11.00000 -1.20000 AFIX 0 C52 1 0.597931 0.919529 -0.414934 11.00000 0.04816 0.03370 = 0.05493 -0.01467 0.00935 -0.00841 AFIX 43 H52 2 0.566425 1.019592 -0.403868 11.00000 -1.20000 AFIX 0 C53 1 0.507228 0.862346 -0.442518 11.00000 0.03211 0.03894 = 0.06060 -0.00806 0.00148 0.00115 AFIX 43 H53 2 0.413040 0.923462 -0.450161 11.00000 -1.20000 AFIX 0 C54 1 0.551338 0.715940 -0.459467 11.00000 0.02755 0.03008 = 0.04378 -0.00623 0.00078 -0.00512 AFIX 43 H54 2 0.488216 0.677611 -0.478711 11.00000 -1.20000 AFIX 0 C55 1 0.763480 0.550182 -0.556036 11.00000 0.02280 0.01874 = 0.02131 0.00451 -0.00107 -0.00097 C56 1 0.856630 0.639064 -0.556478 11.00000 0.02332 0.03011 = 0.03378 0.00753 -0.00704 -0.00912 AFIX 43 H56 2 0.933486 0.623544 -0.534056 11.00000 -1.20000 AFIX 0 C57 1 0.838748 0.749622 -0.589121 11.00000 0.03696 0.02379 = 0.03368 0.00607 0.00013 -0.01425 AFIX 43 H57 2 0.903257 0.810019 -0.589147 11.00000 -1.20000 AFIX 0 C58 1 0.726937 0.773340 -0.622010 11.00000 0.03601 0.03174 = 0.02435 0.00703 0.00055 0.00016 AFIX 43 H58 2 0.715624 0.849086 -0.644775 11.00000 -1.20000 AFIX 0 C59 1 0.632496 0.687113 -0.621631 11.00000 0.02525 0.03345 = 0.02652 0.00465 -0.00489 -0.00861 AFIX 43 H59 2 0.555451 0.703289 -0.643994 11.00000 -1.20000 AFIX 0 C60 1 0.650362 0.576152 -0.588350 11.00000 0.02774 0.02845 = 0.02551 -0.00234 0.00003 -0.00994 AFIX 43 H60 2 0.584239 0.517464 -0.587761 11.00000 -1.20000 AFIX 0 N4 3 0.692818 0.418666 -0.361332 11.00000 0.03617 0.01989 = 0.02520 0.00161 0.00234 -0.00737 AFIX 43 H4 2 0.683918 0.505432 -0.373546 11.00000 -1.20000 AFIX 0 N5 3 0.825131 0.229946 -0.477689 11.00000 0.03101 0.01732 = 0.02366 0.00026 -0.00011 -0.00793 AFIX 43 H5 2 0.852651 0.136021 -0.471139 11.00000 -1.20000 AFIX 0 N6 3 0.858128 0.236696 -0.609149 11.00000 0.03767 0.02515 = 0.02113 0.00364 -0.00596 -0.00522 AFIX 43 H6 2 0.831274 0.333300 -0.609680 11.00000 -1.20000 AFIX 0 O3 4 0.760148 0.174332 -0.382818 11.00000 0.04118 0.02168 = 0.02903 0.00095 0.00085 -0.00444 O4 4 0.940144 0.047633 -0.557746 11.00000 0.04754 0.02422 = 0.02437 0.00142 -0.00138 -0.00391 HKLF 4 REM 01SOT027 in P-1 REM R1 = 0.0622 for 3762 Fo > 4sig(Fo) and 0.1269 for all 6387 data REM 632 parameters refined using 0 restraints END WGHT 0.0583 0.6573 REM Highest difference peak 0.236, deepest hole -0.299, 1-sigma level 0.057 Q1 1 0.6899 0.8203 -0.3128 11.00000 0.05 0.24 Q2 1 0.5316 0.9263 -0.0101 11.00000 0.05 0.23 Q3 1 1.0289 0.5113 -0.0521 11.00000 0.05 0.21 Q4 1 0.8608 0.7765 -0.1150 11.00000 0.05 0.21 Q5 1 1.0053 0.6582 0.1097 11.00000 0.05 0.21 Q6 1 0.7175 0.4006 -0.2125 11.00000 0.05 0.21 Q7 1 0.8978 0.5256 -0.3888 11.00000 0.05 0.21 Q8 1 0.6284 0.2436 -0.3604 11.00000 0.05 0.21 Q9 1 0.5145 0.7800 -0.5855 11.00000 0.05 0.21 Q10 1 0.6143 0.5163 0.2777 11.00000 0.05 0.20 Q11 1 0.6455 0.9425 -0.3196 11.00000 0.05 0.19 Q12 1 0.9358 0.7197 0.0497 11.00000 0.05 0.19 Q13 1 0.6719 0.7352 0.2794 11.00000 0.05 0.19 Q14 1 0.8005 0.6601 -0.4786 11.00000 0.05 0.19 Q15 1 0.7924 0.8085 -0.4709 11.00000 0.05 0.19 Q16 1 1.1444 0.4221 0.0724 11.00000 0.05 0.19 Q17 1 0.7555 0.1948 -0.5889 11.00000 0.05 0.19 Q18 1 0.8563 0.0553 -0.5284 11.00000 0.05 0.19 Q19 1 0.4571 0.6348 -0.5071 11.00000 0.05 0.19 Q20 1 0.6665 0.2661 -0.4826 11.00000 0.05 0.18 Q21 1 1.1620 0.5451 0.3177 11.00000 0.05 0.18 Q22 1 0.8067 0.8863 -0.1194 11.00000 0.05 0.18 Q23 1 0.7737 0.9439 -0.3322 11.00000 0.05 0.18 Q24 1 0.8944 0.6226 -0.6046 11.00000 0.05 0.18 Q25 1 0.4066 0.6782 -0.2088 11.00000 0.05 0.18 Q26 1 0.5180 0.5873 -0.1806 11.00000 0.05 0.18 Q27 1 0.7574 0.2883 -0.2576 11.00000 0.05 0.18 Q28 1 0.6193 0.8834 0.0318 11.00000 0.05 0.18 Q29 1 0.5988 1.0927 -0.2995 11.00000 0.05 0.18 Q30 1 0.8317 0.6628 0.1895 11.00000 0.05 0.18 Q31 1 0.8681 0.1860 -0.7108 11.00000 0.05 0.18 Q32 1 0.4664 0.4221 -0.1480 11.00000 0.05 0.17 Q33 1 0.5990 0.5825 -0.5504 11.00000 0.05 0.17 Q34 1 0.4845 0.7342 -0.6189 11.00000 0.05 0.17 Q35 1 0.6466 0.7643 -0.6069 11.00000 0.05 0.17 Q36 1 0.6281 0.7227 -0.5498 11.00000 0.05 0.17 Q37 1 0.7515 0.6245 -0.6205 11.00000 0.05 0.17 Q38 1 0.8491 0.9558 -0.3293 11.00000 0.05 0.17 Q39 1 0.9357 0.6755 -0.6483 11.00000 0.05 0.17 Q40 1 0.2990 0.8330 -0.4479 11.00000 0.05 0.17 Q41 1 0.8901 0.7436 -0.0444 11.00000 0.05 0.17 Q42 1 0.9226 0.8378 0.0491 11.00000 0.05 0.17 Q43 1 0.5703 1.0752 -0.4307 11.00000 0.05 0.17 Q44 1 0.6169 0.5247 -0.5912 11.00000 0.05 0.17 Q45 1 0.6977 0.4029 -0.6120 11.00000 0.05 0.17 Q46 1 0.6696 0.9345 -0.4604 11.00000 0.05 0.17 Q47 1 0.8434 0.3789 -0.5237 11.00000 0.05 0.17 Q48 1 0.9939 0.8858 -0.5676 11.00000 0.05 0.17 Q49 1 0.5749 0.9861 0.0328 11.00000 0.05 0.17 Q50 1 1.1690 0.8690 -0.0098 11.00000 0.05 0.17 Q51 1 0.7980 0.0759 -0.4191 11.00000 0.05 0.17 Q52 1 0.9705 1.0198 0.1023 11.00000 0.05 0.17 Q53 1 0.5623 0.3976 -0.1842 11.00000 0.05 0.17 Q54 1 0.8367 0.6953 -0.4575 11.00000 0.05 0.17 Q55 1 0.7324 0.7261 -0.5270 11.00000 0.05 0.17 Q56 1 0.6740 0.1890 -0.4399 11.00000 0.05 0.17 Q57 1 0.9170 0.0548 -0.4917 11.00000 0.05 0.16 Q58 1 0.9369 0.2799 -0.4985 11.00000 0.05 0.16 Q59 1 0.4117 0.8712 -0.3876 11.00000 0.05 0.16 Q60 1 1.0349 0.5496 0.0832 11.00000 0.05 0.16