+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 16:39:07 on 03-Aug-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 V = 2368.73 F(000) = 960.0 Mu = 0.08 mm-1 Cell Wt = 1830.06 Rho = 1.283 SHEL 7 0.9 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 = 0.02516 -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 0.037544 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 0.587418 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 -0.00343 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 = 0.02572 -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 1.004790 -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 0.677610 -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 Covalent radii and connectivity table for 01SOT027 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 N1 - C7 C6 N2 - C11 C8 N3 - C12 C13 O1 - C7 O2 - C12 C1 - C6 C2 C2 - C3 C1 C3 - C4 C2 C4 - C3 C5 C5 - C4 C6 C6 - C1 C5 N1 C7 - O1 N1 C8 C8 - N2 C9 C7 C9 - C8 C10 C19 C10 - C11 C9 C25 C11 - N2 C10 C12 C12 - O2 N3 C11 C13 - C18 C14 N3 C14 - C15 C13 C15 - C14 C16 C16 - C15 C17 C17 - C16 C18 C18 - C17 C13 C19 - C20 C24 C9 C20 - C19 C21 C21 - C22 C20 C22 - C23 C21 C23 - C22 C24 C24 - C23 C19 C25 - C30 C26 C10 C26 - C27 C25 C27 - C28 C26 C28 - C27 C29 C29 - C28 C30 C30 - C29 C25 C31 - C32 C36 C32 - C33 C31 C33 - C32 C34 C34 - C33 C35 C35 - C34 C36 C36 - C35 C31 N4 C37 - O3 N4 C38 C38 - N5 C39 C37 C39 - C38 C40 C49 C40 - C41 C39 C55 C41 - N5 C40 C42 C42 - O4 N6 C41 C43 - C48 C44 N6 C44 - C45 C43 C45 - C44 C46 C46 - C47 C45 C47 - C46 C48 C48 - C43 C47 C49 - C50 C54 C39 C50 - C51 C49 C51 - C52 C50 C52 - C53 C51 C53 - C52 C54 C54 - C49 C53 C55 - C56 C60 C40 C56 - C57 C55 C57 - C56 C58 C58 - C59 C57 C59 - C58 C60 C60 - C55 C59 N4 - C37 C36 N5 - C38 C41 N6 - C42 C43 O3 - C37 O4 - C42 Operators for generating equivalent atoms: $1 -x+1, -y+2, -z $2 -x+2, -y, -z-1 17661 Reflections read, of which 4883 rejected -10 =< h =< 10, -10 =< k =< 10, -28 =< l =< 30, Max. 2-theta = 46.51 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 5 2 30.18 9.78 2 52.82 8 1 6 70.61 22.28 2 119.94 -8 -2 8 41.06 12.77 3 151.06 9 0 9 27.51 17.64 2 99.74 6 -1 10 33.01 13.71 2 226.54 -2 -5 11 29.98 4.18 4 427.54 -3 -7 12 163.07 12.68 2 63.77 6 0 12 187.76 16.58 2 249.45 5 -5 14 68.52 13.08 2 76.84 -2 -7 15 348.25 20.32 2 147.77 6 -4 16 106.76 15.10 2 76.95 11 Inconsistent equivalents 6387 Unique reflections, of which 0 suppressed R(int) = 0.0863 R(sigma) = 0.1295 Friedel opposites merged Maximum memory for data reduction = 5201 / 64570 Default effective X-H distances for T = -123.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 6949 / 870191 wR2 = 0.1625 before cycle 1 for 6387 data and 632 / 632 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0613 * P )^2 + 0.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59209 0.00141 0.001 OSF 2 0.00269 0.00087 0.000 EXTI Mean shift/esd = 0.001 Maximum = 0.003 for z O3 Max. shift = 0.000 A for C13 Max. dU = 0.000 for C43 Least-squares cycle 2 Maximum vector length = 511 Memory required = 6949 / 870191 wR2 = 0.1625 before cycle 2 for 6387 data and 632 / 632 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0613 * P )^2 + 0.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59209 0.00141 0.000 OSF 2 0.00269 0.00087 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.001 for z O3 Max. shift = 0.000 A for C33 Max. dU = 0.000 for C46 Least-squares cycle 3 Maximum vector length = 511 Memory required = 6949 / 870191 wR2 = 0.1625 before cycle 3 for 6387 data and 632 / 632 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0613 * P )^2 + 0.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59209 0.00141 0.001 OSF 2 0.00269 0.00087 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for C59 Max. dU = 0.000 for C53 Least-squares cycle 4 Maximum vector length = 511 Memory required = 6949 / 870191 wR2 = 0.1625 before cycle 4 for 6387 data and 632 / 632 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0613 * P )^2 + 0.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59209 0.00141 0.001 OSF 2 0.00269 0.00087 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for C41 Max. dU = 0.000 for C14 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.9843 0.7114 0.1189 43 0.880 0.000 N1 C7 C6 H2 0.6356 0.8555 0.0223 43 0.880 0.000 N2 C11 C8 H3 0.8645 0.8436 -0.1144 43 0.880 0.000 N3 C12 C13 H1A 0.6691 0.7265 0.1912 43 0.950 0.000 C1 C6 C2 H2A 0.6759 0.6431 0.2704 43 0.950 0.000 C2 C3 C1 H3A 0.8996 0.5291 0.3047 43 0.950 0.000 C3 C4 C2 H4A 1.1172 0.4949 0.2587 43 0.950 0.000 C4 C3 C5 H5A 1.1133 0.5796 0.1796 43 0.950 0.000 C5 C4 C6 H14 0.9140 0.8122 -0.1950 43 0.950 0.000 C14 C15 C13 H15 0.8389 0.8431 -0.2749 43 0.950 0.000 C15 C14 C16 H16 0.5896 0.9411 -0.2899 43 0.950 0.000 C16 C15 C17 H17 0.4194 1.0124 -0.2247 43 0.950 0.000 C17 C16 C18 H18 0.4938 0.9888 -0.1444 43 0.950 0.000 C18 C17 C13 H20 1.1257 0.8734 0.0804 43 0.950 0.000 C20 C19 C21 H21 1.3692 0.7924 0.1033 43 0.950 0.000 C21 C22 C20 H22 1.5106 0.5523 0.0824 43 0.950 0.000 C22 C23 C21 H23 1.4086 0.3982 0.0375 43 0.950 0.000 C23 C22 C24 H24 1.1663 0.4792 0.0131 43 0.950 0.000 C24 C23 C19 H26 1.1383 0.9330 -0.0321 43 0.950 0.000 C26 C27 C25 H27 1.3347 0.9110 -0.0869 43 0.950 0.000 C27 C28 C26 H28 1.3836 0.7348 -0.1502 43 0.950 0.000 C28 C27 C29 H29 1.2347 0.5791 -0.1588 43 0.950 0.000 C29 C28 C30 H30 1.0401 0.5963 -0.1030 43 0.950 0.000 C30 C29 C25 H31 0.7091 0.2003 -0.3003 43 0.950 0.000 C31 C32 C36 H32 0.6488 0.2241 -0.2167 43 0.950 0.000 C32 C33 C31 H33 0.5627 0.4528 -0.1779 43 0.950 0.000 C33 C32 C34 H34 0.5324 0.6637 -0.2224 43 0.950 0.000 C34 C33 C35 H35 0.5874 0.6437 -0.3058 43 0.950 0.000 C35 C34 C36 H44 0.7359 0.3434 -0.6859 43 0.950 0.000 C44 C45 C43 H45 0.7436 0.2378 -0.7637 43 0.950 0.000 C45 C44 C46 H46 0.8760 -0.0088 -0.7796 43 0.950 0.000 C46 C47 C45 H47 1.0048 -0.1433 -0.7171 43 0.950 0.000 C47 C46 C48 H48 1.0048 -0.0362 -0.6401 43 0.950 0.000 C48 C43 C47 H50 0.8735 0.6261 -0.4117 43 0.950 0.000 C50 C51 C49 H51 0.7971 0.8711 -0.3842 43 0.950 0.000 C51 C52 C50 H52 0.5664 1.0196 -0.4039 43 0.950 0.000 C52 C53 C51 H53 0.4130 0.9235 -0.4502 43 0.950 0.000 C53 C52 C54 H54 0.4882 0.6776 -0.4787 43 0.950 0.000 C54 C49 C53 H56 0.9335 0.6235 -0.5341 43 0.950 0.000 C56 C57 C55 H57 0.9033 0.8100 -0.5891 43 0.950 0.000 C57 C56 C58 H58 0.7156 0.8491 -0.6448 43 0.950 0.000 C58 C59 C57 H59 0.5555 0.7033 -0.6440 43 0.950 0.000 C59 C58 C60 H60 0.5842 0.5175 -0.5878 43 0.950 0.000 C60 C55 C59 H4 0.6839 0.5054 -0.3735 43 0.880 0.000 N4 C37 C36 H5 0.8527 0.1360 -0.4711 43 0.880 0.000 N5 C38 C41 H6 0.8313 0.3333 -0.6097 43 0.880 0.000 N6 C42 C43 01SOT027 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq N1 0.89696 0.70855 0.12968 1.00000 0.02472 0.04306 0.02516 0.00623 0.00028 -0.01376 0.03007 0.00573 0.00036 0.00034 0.00012 0.00000 0.00202 0.00231 0.00231 0.00178 0.00174 0.00166 0.00091 H1 0.98428 0.71140 0.11885 1.00000 0.03608 0.00000 0.00000 N2 0.73092 0.82804 0.01547 1.00000 0.01930 0.03110 0.02360 -0.00013 0.00152 -0.00867 0.02442 0.00529 0.00034 0.00032 0.00011 0.00000 0.00185 0.00209 0.00219 0.00163 0.00168 0.00152 0.00086 H2 0.63561 0.85547 0.02225 1.00000 0.02931 0.00000 0.00000 N3 0.76790 0.87297 -0.11500 1.00000 0.01647 0.04233 0.02801 -0.00002 -0.00214 -0.00374 0.02989 0.00560 0.00034 0.00034 0.00012 0.00000 0.00187 0.00224 0.00239 0.00176 0.00170 0.00158 0.00091 H3 0.86451 0.84360 -0.11444 1.00000 0.03587 0.00000 0.00000 O1 0.65774 0.76507 0.10838 1.00000 0.02542 0.04922 0.02807 0.00522 0.00052 -0.00584 0.03519 0.00488 0.00030 0.00029 0.00010 0.00000 0.00177 0.00193 0.00190 0.00145 0.00142 0.00142 0.00079 O2 0.56484 0.94282 -0.06300 1.00000 0.02260 0.04561 0.03068 0.00763 -0.00016 -0.00538 0.03376 0.00480 0.00029 0.00029 0.00010 0.00000 0.00172 0.00185 0.00192 0.00144 0.00139 0.00137 0.00079 C1 0.76070 0.67981 0.20486 1.00000 0.03096 0.03896 0.02517 -0.00230 -0.00037 -0.00694 0.03239 0.00711 0.00045 0.00044 0.00015 0.00000 0.00264 0.00279 0.00288 0.00214 0.00216 0.00206 0.00114 H1A 0.66911 0.72652 0.19117 1.00000 0.03887 0.00000 0.00000 C2 0.76510 0.63018 0.25190 1.00000 0.03247 0.05623 0.02838 0.00169 0.00017 -0.00948 0.03970 0.00750 0.00048 0.00048 0.00016 0.00000 0.00279 0.00320 0.00307 0.00242 0.00230 0.00232 0.00125 H2A 0.67591 0.64310 0.27042 1.00000 0.04764 0.00000 0.00000 C3 0.89734 0.56218 0.27227 1.00000 0.04634 0.04413 0.02543 0.00662 -0.00642 -0.01332 0.03834 0.00749 0.00049 0.00045 0.00016 0.00000 0.00315 0.00295 0.00289 0.00226 0.00246 0.00235 0.00123 H3A 0.89959 0.52911 0.30468 1.00000 0.04601 0.00000 0.00000 C4 1.02593 0.54288 0.24504 1.00000 0.03393 0.04537 0.03286 -0.00059 -0.01122 -0.00980 0.03753 0.00731 0.00048 0.00046 0.00016 0.00000 0.00278 0.00302 0.00314 0.00235 0.00235 0.00223 0.00120 H4A 1.11725 0.49495 0.25869 1.00000 0.04503 0.00000 0.00000 C5 1.02390 0.59243 0.19799 1.00000 0.02861 0.04993 0.02658 -0.00360 -0.00055 -0.01086 0.03520 0.00710 0.00045 0.00045 0.00016 0.00000 0.00267 0.00305 0.00296 0.00229 0.00218 0.00220 0.00118 H5A 1.11329 0.57957 0.17959 1.00000 0.04224 0.00000 0.00000 C6 0.89052 0.66091 0.17796 1.00000 0.02914 0.03199 0.01974 -0.00390 -0.00237 -0.01290 0.02615 0.00680 0.00044 0.00042 0.00015 0.00000 0.00257 0.00255 0.00262 0.00199 0.00207 0.00198 0.00104 C7 0.78795 0.75022 0.09794 1.00000 0.02502 0.02598 0.02569 -0.00428 0.00157 -0.00613 0.02594 0.00711 0.00045 0.00041 0.00015 0.00000 0.00260 0.00253 0.00278 0.00198 0.00218 0.00195 0.00105 C8 0.83632 0.77356 0.04837 1.00000 0.01850 0.03017 0.02175 -0.00110 -0.00179 -0.00685 0.02350 0.00677 0.00041 0.00041 0.00015 0.00000 0.00228 0.00253 0.00261 0.00196 0.00202 0.00185 0.00102 C9 0.97168 0.74415 0.02434 1.00000 0.02531 0.02939 0.02341 -0.00373 -0.00315 -0.00961 0.02570 0.00672 0.00042 0.00041 0.00015 0.00000 0.00250 0.00258 0.00270 0.00200 0.00201 0.00192 0.00104 C10 0.94642 0.77914 -0.02499 1.00000 0.02430 0.01966 0.02541 -0.00660 0.00118 -0.00594 0.02336 0.00670 0.00041 0.00039 0.00015 0.00000 0.00241 0.00236 0.00275 0.00191 0.00198 0.00178 0.00102 C11 0.79440 0.83391 -0.02941 1.00000 0.02162 0.02372 0.02364 0.00286 -0.00010 -0.00540 0.02319 0.00683 0.00041 0.00040 0.00015 0.00000 0.00234 0.00240 0.00267 0.00192 0.00200 0.00181 0.00102 C12 0.69797 0.88819 -0.07022 1.00000 0.02344 0.02759 0.02589 -0.00311 0.00273 -0.00796 0.02564 0.00689 0.00044 0.00041 0.00015 0.00000 0.00252 0.00252 0.00279 0.00200 0.00211 0.00195 0.00105 C13 0.71169 0.89630 -0.16211 1.00000 0.02568 0.03916 0.02232 0.00403 -0.00648 -0.01019 0.02869 0.00703 0.00043 0.00043 0.00015 0.00000 0.00252 0.00276 0.00273 0.00211 0.00211 0.00203 0.00109 C14 0.81288 0.85383 -0.20104 1.00000 0.03391 0.05354 0.02921 0.00179 0.00142 -0.01002 0.03943 0.00787 0.00049 0.00047 0.00016 0.00000 0.00273 0.00315 0.00313 0.00241 0.00237 0.00226 0.00124 H14 0.91401 0.81218 -0.19496 1.00000 0.04732 0.00000 0.00000 C15 0.76858 0.87131 -0.24847 1.00000 0.04594 0.04670 0.02739 0.00128 0.00671 -0.01204 0.04041 0.00784 0.00051 0.00046 0.00017 0.00000 0.00320 0.00309 0.00311 0.00234 0.00244 0.00240 0.00128 H15 0.83894 0.84315 -0.27486 1.00000 0.04849 0.00000 0.00000 C16 0.62138 0.92995 -0.25736 1.00000 0.04629 0.04048 0.02749 0.00008 -0.00780 -0.01424 0.03759 0.00756 0.00049 0.00045 0.00017 0.00000 0.00311 0.00289 0.00295 0.00224 0.00241 0.00233 0.00119 H16 0.58955 0.94112 -0.28988 1.00000 0.04511 0.00000 0.00000 C17 0.52063 0.97231 -0.21851 1.00000 0.03803 0.03457 0.03322 0.00408 -0.01298 -0.00244 0.03661 0.00743 0.00049 0.00043 0.00016 0.00000 0.00280 0.00283 0.00318 0.00228 0.00243 0.00214 0.00121 H17 0.41940 1.01243 -0.22474 1.00000 0.04393 0.00000 0.00000 C18 0.56394 0.95757 -0.17075 1.00000 0.02967 0.02842 0.03024 0.00477 -0.00025 -0.00749 0.02956 0.00712 0.00044 0.00041 0.00016 0.00000 0.00263 0.00256 0.00297 0.00208 0.00216 0.00196 0.00112 H18 0.49383 0.98881 -0.14440 1.00000 0.03547 0.00000 0.00000 C19 1.12219 0.68668 0.04341 1.00000 0.02704 0.02116 0.01966 0.00204 -0.00119 -0.01123 0.02169 0.00699 0.00041 0.00041 0.00014 0.00000 0.00242 0.00255 0.00251 0.00194 0.00195 0.00199 0.00101 C20 1.18358 0.77679 0.07100 1.00000 0.02797 0.02815 0.03121 -0.00377 -0.00133 -0.00692 0.02941 0.00735 0.00044 0.00045 0.00015 0.00000 0.00262 0.00268 0.00285 0.00216 0.00215 0.00205 0.00110 H20 1.12573 0.87337 0.08041 1.00000 0.03529 0.00000 0.00000 C21 1.32794 0.72842 0.08513 1.00000 0.03271 0.03608 0.03236 -0.00180 -0.00892 -0.01123 0.03332 0.00753 0.00045 0.00046 0.00015 0.00000 0.00274 0.00295 0.00295 0.00219 0.00220 0.00221 0.00114 H21 1.36922 0.79241 0.10331 1.00000 0.03998 0.00000 0.00000 C22 1.41177 0.58651 0.07263 1.00000 0.02351 0.04444 0.03627 0.00795 -0.01080 -0.00695 0.03499 0.00794 0.00046 0.00049 0.00016 0.00000 0.00248 0.00321 0.00309 0.00242 0.00221 0.00235 0.00119 H22 1.51056 0.55232 0.08239 1.00000 0.04198 0.00000 0.00000 C23 1.35104 0.49563 0.04604 1.00000 0.02991 0.04158 0.04583 -0.00111 -0.00358 -0.00273 0.04065 0.00852 0.00047 0.00051 0.00017 0.00000 0.00284 0.00307 0.00336 0.00250 0.00243 0.00231 0.00127 H23 1.40856 0.39821 0.03754 1.00000 0.04878 0.00000 0.00000 C24 1.20694 0.54364 0.03135 1.00000 0.02961 0.02976 0.03572 -0.00185 -0.00753 -0.00929 0.03145 0.00739 0.00044 0.00044 0.00015 0.00000 0.00262 0.00276 0.00299 0.00212 0.00216 0.00210 0.00112 H24 1.16628 0.47918 0.01315 1.00000 0.03774 0.00000 0.00000 C25 1.06618 0.76864 -0.06217 1.00000 0.02258 0.02355 0.01952 0.00227 -0.00214 -0.00353 0.02245 0.00697 0.00040 0.00041 0.00014 0.00000 0.00235 0.00251 0.00257 0.00199 0.00192 0.00190 0.00102 C26 1.15707 0.86049 -0.05780 1.00000 0.02979 0.03091 0.02437 -0.00546 0.00214 -0.00737 0.02880 0.00722 0.00042 0.00043 0.00015 0.00000 0.00255 0.00263 0.00272 0.00201 0.00213 0.00208 0.00110 H26 1.13826 0.93296 -0.03206 1.00000 0.03456 0.00000 0.00000 C27 1.27398 0.84746 -0.09041 1.00000 0.03250 0.02967 0.03754 -0.00001 0.00461 -0.01032 0.03308 0.00766 0.00044 0.00044 0.00016 0.00000 0.00268 0.00269 0.00307 0.00231 0.00233 0.00203 0.00117 H27 1.33468 0.91103 -0.08695 1.00000 0.03969 0.00000 0.00000 C28 1.30314 0.74316 -0.12783 1.00000 0.02970 0.03769 0.02691 -0.00481 0.00950 -0.00800 0.03208 0.00750 0.00045 0.00045 0.00015 0.00000 0.00259 0.00294 0.00285 0.00230 0.00214 0.00222 0.00116 H28 1.38359 0.73479 -0.15022 1.00000 0.03850 0.00000 0.00000 C29 1.21530 0.65075 -0.13277 1.00000 0.03880 0.03788 0.03597 -0.01032 0.00569 -0.00820 0.03846 0.00794 0.00047 0.00047 0.00016 0.00000 0.00289 0.00290 0.00314 0.00228 0.00241 0.00232 0.00124 H29 1.23470 0.57911 -0.15878 1.00000 0.04616 0.00000 0.00000 C30 1.09859 0.66210 -0.09984 1.00000 0.02648 0.03524 0.03509 -0.00454 -0.00074 -0.01417 0.03127 0.00727 0.00043 0.00044 0.00015 0.00000 0.00253 0.00278 0.00299 0.00230 0.00223 0.00202 0.00113 H30 1.04006 0.59634 -0.10303 1.00000 0.03753 0.00000 0.00000 C31 0.67273 0.29479 -0.28471 1.00000 0.02493 0.02841 0.02398 -0.00589 -0.00235 -0.00452 0.02650 0.00674 0.00040 0.00043 0.00014 0.00000 0.00241 0.00257 0.00280 0.00207 0.00203 0.00188 0.00106 H31 0.70909 0.20028 -0.30027 1.00000 0.03180 0.00000 0.00000 C32 0.63718 0.30979 -0.23509 1.00000 0.03517 0.02790 0.03238 0.00764 0.00277 -0.00730 0.03213 0.00748 0.00043 0.00046 0.00016 0.00000 0.00270 0.00281 0.00302 0.00226 0.00222 0.00206 0.00116 H32 0.64880 0.22408 -0.21670 1.00000 0.03855 0.00000 0.00000 C33 0.58575 0.44513 -0.21198 1.00000 0.03387 0.04169 0.02200 0.00005 0.00125 -0.00946 0.03285 0.00739 0.00044 0.00048 0.00016 0.00000 0.00266 0.00308 0.00270 0.00238 0.00209 0.00216 0.00115 H33 0.56267 0.45277 -0.17793 1.00000 0.03942 0.00000 0.00000 C34 0.56774 0.56948 -0.23819 1.00000 0.04018 0.02952 0.02712 -0.00484 0.00571 -0.00095 0.03437 0.00749 0.00044 0.00046 0.00015 0.00000 0.00283 0.00277 0.00297 0.00224 0.00226 0.00207 0.00119 H34 0.53244 0.66372 -0.22237 1.00000 0.04124 0.00000 0.00000 C35 0.60104 0.55732 -0.28763 1.00000 0.03052 0.02840 0.02960 -0.00216 0.00149 -0.00281 0.03077 0.00716 0.00042 0.00045 0.00016 0.00000 0.00255 0.00275 0.00294 0.00216 0.00215 0.00199 0.00113 H35 0.58742 0.64372 -0.30579 1.00000 0.03692 0.00000 0.00000 C36 0.65387 0.42134 -0.31106 1.00000 0.01965 0.02609 0.02264 0.00354 -0.00160 -0.00263 0.02353 0.00689 0.00040 0.00042 0.00014 0.00000 0.00227 0.00264 0.00264 0.00210 0.00192 0.00183 0.00104 C37 0.74162 0.30331 -0.39351 1.00000 0.02073 0.02947 0.01874 -0.00373 -0.00091 -0.00178 0.02416 0.00704 0.00041 0.00048 0.00014 0.00000 0.00229 0.00279 0.00261 0.00221 0.00189 0.00189 0.00103 C38 0.77111 0.34091 -0.44409 1.00000 0.02052 0.01646 0.02128 -0.00166 -0.00299 0.00074 0.02065 0.00666 0.00039 0.00040 0.00014 0.00000 0.00226 0.00233 0.00260 0.00198 0.00189 0.00173 0.00100 C39 0.74255 0.47327 -0.46795 1.00000 0.01965 0.02221 0.02439 -0.00342 0.00011 -0.00421 0.02254 0.00669 0.00039 0.00040 0.00014 0.00000 0.00223 0.00255 0.00264 0.00201 0.00191 0.00179 0.00101 C40 0.77847 0.43710 -0.51813 1.00000 0.01812 0.02648 0.02848 -0.00080 -0.00096 -0.00649 0.02436 0.00676 0.00040 0.00041 0.00015 0.00000 0.00224 0.00273 0.00281 0.00203 0.00197 0.00183 0.00104 C41 0.83093 0.28380 -0.52291 1.00000 0.02408 0.02479 0.01562 0.00159 -0.00166 -0.00792 0.02126 0.00660 0.00040 0.00041 0.00014 0.00000 0.00232 0.00268 0.00257 0.00195 0.00188 0.00185 0.00100 C42 0.88367 0.17935 -0.56419 1.00000 0.02393 0.02114 0.02423 0.00270 -0.00322 -0.00351 0.02362 0.00684 0.00041 0.00044 0.00015 0.00000 0.00236 0.00262 0.00278 0.00210 0.00196 0.00188 0.00104 C43 0.86872 0.16273 -0.65510 1.00000 0.02997 0.03363 0.01658 -0.00251 0.00221 -0.00885 0.02689 0.00709 0.00043 0.00044 0.00015 0.00000 0.00253 0.00279 0.00259 0.00210 0.00202 0.00207 0.00107 C44 0.79154 0.24400 -0.69229 1.00000 0.04603 0.04390 0.02649 0.00095 -0.00691 -0.00277 0.04077 0.00781 0.00048 0.00049 0.00016 0.00000 0.00305 0.00302 0.00303 0.00241 0.00239 0.00231 0.00127 H44 0.73588 0.34335 -0.68591 1.00000 0.04892 0.00000 0.00000 C45 0.79540 0.18106 -0.73842 1.00000 0.04235 0.06532 0.02537 0.00510 -0.01120 -0.00151 0.04692 0.00830 0.00049 0.00054 0.00017 0.00000 0.00308 0.00375 0.00317 0.00262 0.00239 0.00261 0.00137 H45 0.74362 0.23785 -0.76370 1.00000 0.05631 0.00000 0.00000 C46 0.87438 0.03551 -0.74807 1.00000 0.03867 0.05223 0.02573 -0.01217 -0.00384 -0.01030 0.03961 0.00759 0.00047 0.00050 0.00016 0.00000 0.00287 0.00335 0.00294 0.00243 0.00230 0.00247 0.00123 H46 0.87598 -0.00881 -0.77958 1.00000 0.04753 0.00000 0.00000 C47 0.95046 -0.04338 -0.71094 1.00000 0.03569 0.03160 0.03573 -0.00942 0.00851 -0.00804 0.03505 0.00765 0.00046 0.00047 0.00017 0.00000 0.00275 0.00274 0.00317 0.00237 0.00237 0.00210 0.00118 H47 1.00479 -0.14327 -0.71708 1.00000 0.04206 0.00000 0.00000 C48 0.94947 0.01959 -0.66498 1.00000 0.03097 0.02625 0.02567 -0.00148 0.00176 -0.00509 0.02836 0.00709 0.00043 0.00043 0.00015 0.00000 0.00255 0.00268 0.00287 0.00210 0.00207 0.00200 0.00109 H48 1.00477 -0.03622 -0.64015 1.00000 0.03404 0.00000 0.00000 C49 0.68916 0.62681 -0.44778 1.00000 0.02458 0.02923 0.02108 -0.00059 0.00702 -0.00549 0.02560 0.00746 0.00043 0.00043 0.00015 0.00000 0.00247 0.00268 0.00262 0.00204 0.00203 0.00203 0.00107 C50 0.77937 0.68642 -0.41973 1.00000 0.03359 0.03736 0.03004 -0.00432 -0.00079 -0.01065 0.03366 0.00770 0.00048 0.00048 0.00016 0.00000 0.00271 0.00312 0.00292 0.00226 0.00224 0.00222 0.00116 H50 0.87353 0.62613 -0.41170 1.00000 0.04039 0.00000 0.00000 C51 0.73438 0.83193 -0.40333 1.00000 0.04126 0.03393 0.04478 -0.01610 0.00289 -0.01552 0.03941 0.00788 0.00049 0.00048 0.00016 0.00000 0.00307 0.00312 0.00329 0.00242 0.00247 0.00234 0.00124 H51 0.79715 0.87110 -0.38421 1.00000 0.04729 0.00000 0.00000 C52 0.59793 0.91953 -0.41493 1.00000 0.04816 0.03370 0.05493 -0.01467 0.00935 -0.00841 0.04679 0.00881 0.00053 0.00050 0.00018 0.00000 0.00338 0.00307 0.00373 0.00256 0.00281 0.00266 0.00137 H52 0.56642 1.01959 -0.40387 1.00000 0.05615 0.00000 0.00000 C53 0.50723 0.86235 -0.44252 1.00000 0.03211 0.03894 0.06060 -0.00806 0.00148 0.00115 0.04645 0.00908 0.00051 0.00051 0.00018 0.00000 0.00289 0.00340 0.00382 0.00269 0.00265 0.00240 0.00137 H53 0.41304 0.92346 -0.45016 1.00000 0.05574 0.00000 0.00000 C54 0.55134 0.71594 -0.45947 1.00000 0.02755 0.03008 0.04378 -0.00623 0.00078 -0.00512 0.03462 0.00776 0.00044 0.00045 0.00016 0.00000 0.00259 0.00288 0.00318 0.00227 0.00223 0.00205 0.00118 H54 0.48822 0.67761 -0.47871 1.00000 0.04154 0.00000 0.00000 C55 0.76348 0.55018 -0.55604 1.00000 0.02280 0.01874 0.02131 0.00451 -0.00107 -0.00097 0.02189 0.00700 0.00041 0.00040 0.00014 0.00000 0.00232 0.00234 0.00258 0.00187 0.00196 0.00184 0.00101 C56 0.85663 0.63906 -0.55648 1.00000 0.02332 0.03011 0.03378 0.00753 -0.00704 -0.00912 0.02852 0.00717 0.00042 0.00041 0.00015 0.00000 0.00239 0.00264 0.00289 0.00216 0.00203 0.00200 0.00110 H56 0.93349 0.62354 -0.53406 1.00000 0.03423 0.00000 0.00000 C57 0.83875 0.74962 -0.58912 1.00000 0.03696 0.02379 0.03368 0.00607 0.00013 -0.01425 0.03026 0.00743 0.00045 0.00041 0.00015 0.00000 0.00271 0.00252 0.00290 0.00216 0.00228 0.00202 0.00112 H57 0.90326 0.81002 -0.58915 1.00000 0.03632 0.00000 0.00000 C58 0.72694 0.77334 -0.62201 1.00000 0.03601 0.03174 0.02435 0.00703 0.00055 0.00016 0.03265 0.00760 0.00046 0.00044 0.00015 0.00000 0.00278 0.00271 0.00283 0.00210 0.00224 0.00218 0.00118 H58 0.71562 0.84909 -0.64478 1.00000 0.03918 0.00000 0.00000 C59 0.63250 0.68711 -0.62163 1.00000 0.02525 0.03345 0.02652 0.00465 -0.00489 -0.00861 0.02821 0.00731 0.00043 0.00042 0.00015 0.00000 0.00242 0.00267 0.00275 0.00213 0.00199 0.00206 0.00108 H59 0.55545 0.70329 -0.64399 1.00000 0.03385 0.00000 0.00000 C60 0.65036 0.57615 -0.58835 1.00000 0.02774 0.02845 0.02551 -0.00234 0.00003 -0.00994 0.02691 0.00704 0.00043 0.00042 0.00015 0.00000 0.00248 0.00255 0.00269 0.00205 0.00208 0.00191 0.00106 H60 0.58424 0.51746 -0.58776 1.00000 0.03230 0.00000 0.00000 N4 0.69282 0.41867 -0.36133 1.00000 0.03617 0.01989 0.02520 0.00161 0.00234 -0.00737 0.02727 0.00556 0.00034 0.00034 0.00012 0.00000 0.00214 0.00204 0.00225 0.00169 0.00172 0.00158 0.00089 H4 0.68392 0.50543 -0.37355 1.00000 0.03272 0.00000 0.00000 N5 0.82513 0.22995 -0.47769 1.00000 0.03101 0.01732 0.02366 0.00026 -0.00011 -0.00793 0.02381 0.00535 0.00033 0.00033 0.00012 0.00000 0.00202 0.00194 0.00220 0.00166 0.00164 0.00152 0.00086 H5 0.85265 0.13602 -0.47114 1.00000 0.02857 0.00000 0.00000 N6 0.85813 0.23670 -0.60915 1.00000 0.03767 0.02515 0.02113 0.00364 -0.00596 -0.00522 0.02860 0.00566 0.00035 0.00035 0.00012 0.00000 0.00219 0.00202 0.00227 0.00170 0.00170 0.00160 0.00089 H6 0.83127 0.33330 -0.60968 1.00000 0.03432 0.00000 0.00000 O3 0.76015 0.17433 -0.38282 1.00000 0.04118 0.02168 0.02903 0.00095 0.00085 -0.00444 0.03160 0.00474 0.00029 0.00029 0.00010 0.00000 0.00183 0.00178 0.00190 0.00140 0.00142 0.00134 0.00077 O4 0.94014 0.04763 -0.55775 1.00000 0.04754 0.02422 0.02437 0.00142 -0.00138 -0.00391 0.03333 0.00475 0.00030 0.00029 0.00010 0.00000 0.00191 0.00180 0.00183 0.00136 0.00144 0.00140 0.00078 Final Structure Factor Calculation for 01SOT027 in P-1 Total number of l.s. parameters = 632 Maximum vector length = 511 Memory required = 6317 / 22995 wR2 = 0.1625 before cycle 5 for 6387 data and 0 / 632 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0613 * P )^2 + 0.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0622 for 3762 Fo > 4sig(Fo) and 0.1269 for all 6387 data wR2 = 0.1625, GooF = S = 1.016, Restrained GooF = 1.016 for all data Occupancy sum of asymmetric unit = 70.00 for non-hydrogen and 46.00 for hydrogen atoms Principal mean square atomic displacements U 0.0442 0.0262 0.0197 N1 0.0313 0.0243 0.0176 N2 0.0454 0.0280 0.0163 N3 0.0530 0.0278 0.0247 O1 0.0506 0.0282 0.0225 O2 0.0419 0.0309 0.0244 C1 0.0582 0.0329 0.0280 C2 0.0476 0.0443 0.0232 C3 0.0489 0.0412 0.0225 C4 0.0517 0.0282 0.0257 C5 0.0349 0.0271 0.0164 C6 0.0312 0.0262 0.0203 C7 0.0311 0.0217 0.0177 C8 0.0322 0.0266 0.0183 C9 0.0308 0.0245 0.0148 C10 0.0266 0.0216 0.0214 C11 0.0315 0.0246 0.0208 C12 0.0396 0.0285 0.0180 C13 0.0551 0.0352 0.0280 C14 0.0504 0.0464 0.0244 C15 0.0480 0.0401 0.0246 C16 0.0517 0.0367 0.0214 C17 0.0341 0.0293 0.0252 C18 0.0284 0.0199 0.0167 C19 0.0354 0.0280 0.0248 C20 0.0413 0.0362 0.0224 C21 0.0480 0.0392 0.0178 C22 0.0511 0.0431 0.0278 C23 0.0408 0.0303 0.0232 C24 0.0274 0.0219 0.0181 C25 0.0351 0.0309 0.0203 C26 0.0417 0.0300 0.0275 C27 0.0410 0.0374 0.0178 C28 0.0492 0.0418 0.0244 C29 0.0415 0.0313 0.0210 C30 0.0362 0.0241 0.0191 C31 0.0423 0.0318 0.0223 C32 0.0425 0.0344 0.0216 C33 0.0493 0.0342 0.0196 C34 0.0374 0.0317 0.0232 C35 0.0301 0.0225 0.0180 C36 0.0355 0.0200 0.0170 C37 0.0290 0.0195 0.0135 C38 0.0281 0.0214 0.0181 C39 0.0297 0.0256 0.0179 C40 0.0253 0.0230 0.0154 C41 0.0273 0.0250 0.0186 C42 0.0344 0.0305 0.0157 C43 0.0598 0.0378 0.0247 C44 0.0775 0.0436 0.0197 C45 0.0607 0.0387 0.0194 C46 0.0476 0.0360 0.0215 C47 0.0340 0.0285 0.0227 C48 0.0326 0.0292 0.0150 C49 0.0406 0.0334 0.0271 C50 0.0590 0.0393 0.0199 C51 0.0665 0.0490 0.0248 C52 0.0654 0.0488 0.0251 C53 0.0475 0.0316 0.0248 C54 0.0290 0.0220 0.0148 C55 0.0391 0.0261 0.0204 C56 0.0379 0.0356 0.0173 C57 0.0494 0.0281 0.0205 C58 0.0348 0.0281 0.0217 C59 0.0314 0.0262 0.0231 C60 0.0380 0.0245 0.0194 N4 0.0312 0.0236 0.0166 N5 0.0409 0.0265 0.0184 N6 0.0445 0.0288 0.0215 O3 0.0518 0.0247 0.0235 O4 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.011 0.021 0.032 0.043 0.056 0.071 0.089 0.114 0.159 1.000 Number in group 706. 613. 631. 630. 630. 654. 607. 644. 637. 635. GooF 0.878 0.905 0.917 0.980 0.971 1.008 1.349 1.133 0.994 0.963 K 19.427 1.823 1.254 1.129 1.019 1.052 1.038 0.995 1.014 1.014 Resolution(A) 0.90 0.93 0.98 1.02 1.08 1.15 1.24 1.36 1.55 1.94 inf Number in group 652. 645. 624. 644. 651. 630. 627. 635. 638. 641. GooF 0.977 1.076 1.034 1.133 1.044 0.937 0.877 0.886 0.957 1.185 K 1.106 1.046 1.045 1.139 1.044 1.030 1.027 1.032 1.043 0.998 R1 0.310 0.255 0.215 0.185 0.142 0.098 0.103 0.087 0.060 0.037 Recommended weighting scheme: WGHT 0.0583 0.6573 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -1 -1 2 9.80 205.04 14.06 0.075 6.64 1 -9 7 16.06 240.08 8.61 0.082 0.95 0 -8 10 16065.63 1.76 8.58 0.007 1.06 -1 -9 11 23.14 251.45 8.01 0.084 0.97 0 -8 9 74.19 416.99 7.57 0.108 1.08 0 -8 8 113.67 584.10 7.43 0.127 1.09 1 -8 8 14.29 211.01 7.17 0.077 1.05 2 -8 8 42.31 330.30 7.04 0.096 1.00 1 -8 16 33.72 292.43 6.81 0.090 0.94 -2 -9 11 35.03 234.60 6.81 0.081 0.98 2 -8 14 -2.57 160.57 6.67 0.067 0.93 -1 -8 11 73.72 281.96 6.11 0.089 1.07 2 -7 16 21.57 197.86 6.09 0.074 0.98 1 1 3 1751.45 3615.29 5.78 0.317 5.85 2 -6 13 22.85 154.41 5.56 0.066 1.15 0 -7 10 106.29 352.41 5.31 0.099 1.19 1 -7 7 83.26 299.71 5.11 0.091 1.19 2 -6 14 62.62 246.74 5.03 0.083 1.12 -1 -8 9 -6.36 75.61 4.98 0.046 1.10 1 -7 8 52.70 234.53 4.74 0.081 1.18 2 -7 8 114.73 309.25 4.38 0.093 1.12 2 -7 7 81.97 280.63 4.37 0.088 1.13 1 -8 7 6.65 94.93 4.25 0.051 1.06 1 -9 9 38.37 141.58 3.83 0.063 0.94 2 -3 1 18.55 54.19 3.81 0.039 2.25 0 -8 1 802.98 492.98 3.70 0.117 1.14 0 -5 5 280.27 41.57 3.58 0.034 1.75 4 0 7 158.73 26.45 3.53 0.027 2.00 7 5 10 248.96 420.31 3.51 0.108 1.13 -3 1 28 27.22 181.93 3.45 0.071 0.91 6 -6 5 658.85 376.13 3.35 0.102 0.94 -1 7 1 1023.33 742.67 3.20 0.144 1.23 -2 -2 5 558.68 719.15 3.17 0.141 3.12 -7 -3 15 559.29 778.07 3.15 0.147 1.07 -2 -9 3 1672.01 1222.67 3.09 0.184 1.05 0 -9 13 389.24 178.33 2.99 0.070 0.92 -1 -9 3 272.37 66.20 2.97 0.043 1.03 1 6 19 190.58 58.29 2.97 0.040 1.05 8 -3 10 47.31 163.65 2.93 0.067 0.93 8 -4 7 239.61 97.99 2.92 0.052 0.90 2 2 11 89.30 0.02 2.91 0.001 2.09 0 -9 9 -5.05 48.28 2.87 0.037 0.97 -2 7 9 281.44 56.53 2.85 0.040 1.07 -6 4 2 0.32 63.77 2.84 0.042 1.11 -2 0 2 831.56 1043.31 2.84 0.170 4.27 1 -8 10 34.89 151.36 2.81 0.065 1.03 0 -3 21 519.08 355.10 2.78 0.099 1.22 0 -8 14 20.83 129.61 2.77 0.060 1.00 9 5 3 159.80 0.59 2.75 0.004 1.01 -4 1 21 131.85 15.45 2.75 0.021 1.08 Bond lengths and angles N1 - Distance Angles C7 1.3508 (0.0049) C6 1.4166 (0.0046) 129.12 (0.33) N1 - C7 N2 - Distance Angles C11 1.3649 (0.0044) C8 1.3665 (0.0046) 110.39 (0.31) N2 - C11 N3 - Distance Angles C12 1.3644 (0.0045) C13 1.4121 (0.0048) 131.00 (0.33) N3 - C12 O1 - Distance Angles C7 1.2276 (0.0043) O1 - O2 - Distance Angles C12 1.2298 (0.0042) O2 - C1 - Distance Angles C6 1.3819 (0.0051) C2 1.3838 (0.0053) 119.51 (0.40) C1 - C6 C2 - Distance Angles C3 1.3799 (0.0055) C1 1.3838 (0.0053) 120.87 (0.40) C2 - C3 C3 - Distance Angles C4 1.3761 (0.0055) C2 1.3799 (0.0055) 119.17 (0.41) C3 - C4 C4 - Distance Angles C3 1.3761 (0.0054) C5 1.3847 (0.0053) 120.84 (0.41) C4 - C3 C5 - Distance Angles C4 1.3847 (0.0053) C6 1.3854 (0.0052) 119.50 (0.38) C5 - C4 C6 - Distance Angles C1 1.3819 (0.0051) C5 1.3854 (0.0053) 120.11 (0.38) N1 1.4166 (0.0046) 123.53 (0.37) 116.36 (0.34) C6 - C1 C5 C7 - Distance Angles O1 1.2276 (0.0043) N1 1.3508 (0.0049) 123.99 (0.37) C8 1.4656 (0.0051) 121.08 (0.39) 114.91 (0.34) C7 - O1 N1 C8 - Distance Angles N2 1.3665 (0.0046) C9 1.3785 (0.0050) 107.86 (0.33) C7 1.4656 (0.0051) 118.00 (0.33) 134.00 (0.38) C8 - N2 C9 C9 - Distance Angles C8 1.3785 (0.0050) C10 1.4138 (0.0052) 107.38 (0.35) C19 1.4925 (0.0052) 129.77 (0.37) 122.85 (0.33) C9 - C8 C10 C10 - Distance Angles C11 1.3979 (0.0051) C9 1.4138 (0.0052) 107.34 (0.33) C25 1.4853 (0.0049) 128.98 (0.36) 123.48 (0.35) C10 - C11 C9 C11 - Distance Angles N2 1.3649 (0.0044) C10 1.3979 (0.0051) 106.99 (0.34) C12 1.4765 (0.0054) 118.53 (0.33) 134.45 (0.35) C11 - N2 C10 C12 - Distance Angles O2 1.2298 (0.0042) N3 1.3644 (0.0045) 124.10 (0.38) C11 1.4765 (0.0054) 120.83 (0.35) 115.08 (0.33) C12 - O2 N3 C13 - Distance Angles C18 1.3872 (0.0052) C14 1.3873 (0.0053) 119.84 (0.41) N3 1.4121 (0.0048) 123.63 (0.36) 116.53 (0.37) C13 - C18 C14 C14 - Distance Angles C15 1.3797 (0.0057) C13 1.3873 (0.0053) 120.86 (0.42) C14 - C15 C15 - Distance Angles C14 1.3797 (0.0057) C16 1.3807 (0.0056) 119.61 (0.41) C15 - C14 C16 - Distance Angles C15 1.3807 (0.0056) C17 1.3831 (0.0055) 119.46 (0.43) C16 - C15 C17 - Distance Angles C16 1.3831 (0.0055) C18 1.3841 (0.0055) 121.50 (0.42) C17 - C16 C18 - Distance Angles C17 1.3841 (0.0055) C13 1.3872 (0.0053) 118.71 (0.39) C18 - C17 C19 - Distance Angles C20 1.3857 (0.0055) C24 1.3934 (0.0051) 118.68 (0.38) C9 1.4925 (0.0052) 120.77 (0.35) 120.44 (0.38) C19 - C20 C24 C20 - Distance Angles C19 1.3857 (0.0055) C21 1.3860 (0.0053) 121.13 (0.38) C20 - C19 C21 - Distance Angles C22 1.3847 (0.0055) C20 1.3860 (0.0053) 119.77 (0.43) C21 - C22 C22 - Distance Angles C23 1.3723 (0.0060) C21 1.3847 (0.0055) 119.49 (0.41) C22 - C23 C23 - Distance Angles C22 1.3723 (0.0060) C24 1.3886 (0.0055) 121.13 (0.42) C23 - C22 C24 - Distance Angles C23 1.3886 (0.0055) C19 1.3934 (0.0051) 119.77 (0.43) C24 - C23 C25 - Distance Angles C30 1.3919 (0.0055) C26 1.3948 (0.0054) 117.97 (0.35) C10 1.4853 (0.0049) 122.08 (0.37) 119.78 (0.37) C25 - C30 C26 C26 - Distance Angles C27 1.3804 (0.0051) C25 1.3948 (0.0054) 120.85 (0.40) C26 - C27 C27 - Distance Angles C28 1.3738 (0.0056) C26 1.3804 (0.0051) 120.44 (0.42) C27 - C28 C28 - Distance Angles C27 1.3738 (0.0056) C29 1.3777 (0.0058) 119.77 (0.39) C28 - C27 C29 - Distance Angles C28 1.3777 (0.0058) C30 1.3871 (0.0052) 120.13 (0.42) C29 - C28 C30 - Distance Angles C29 1.3871 (0.0052) C25 1.3919 (0.0055) 120.81 (0.40) C30 - C29 C31 - Distance Angles C32 1.3877 (0.0051) C36 1.3889 (0.0048) 118.38 (0.37) C31 - C32 C32 - Distance Angles C33 1.3693 (0.0056) C31 1.3877 (0.0051) 121.60 (0.36) C32 - C33 C33 - Distance Angles C32 1.3693 (0.0056) C34 1.3702 (0.0051) 119.69 (0.40) C33 - C32 C34 - Distance Angles C33 1.3702 (0.0051) C35 1.3788 (0.0053) 119.75 (0.40) C34 - C33 C35 - Distance Angles C34 1.3788 (0.0053) C36 1.3792 (0.0054) 120.84 (0.37) C35 - C34 C36 - Distance Angles C35 1.3792 (0.0054) C31 1.3889 (0.0049) 119.74 (0.38) N4 1.4160 (0.0046) 117.21 (0.33) 122.99 (0.35) C36 - C35 C31 C37 - Distance Angles O3 1.2311 (0.0043) N4 1.3535 (0.0048) 123.80 (0.35) C38 1.4811 (0.0050) 120.53 (0.36) 115.66 (0.35) C37 - O3 N4 C38 - Distance Angles N5 1.3560 (0.0046) C39 1.3931 (0.0048) 108.04 (0.33) C37 1.4811 (0.0050) 118.52 (0.33) 133.16 (0.36) C38 - N5 C39 C39 - Distance Angles C38 1.3931 (0.0048) C40 1.4190 (0.0051) 106.75 (0.33) C49 1.4867 (0.0054) 129.78 (0.36) 123.45 (0.33) C39 - C38 C40 C40 - Distance Angles C41 1.3992 (0.0050) C39 1.4190 (0.0051) 107.18 (0.32) C55 1.4951 (0.0049) 129.69 (0.36) 123.10 (0.35) C40 - C41 C39 C41 - Distance Angles N5 1.3604 (0.0044) C40 1.3992 (0.0050) 107.34 (0.34) C42 1.4645 (0.0054) 118.41 (0.33) 134.24 (0.35) C41 - N5 C40 C42 - Distance Angles O4 1.2324 (0.0040) N6 1.3623 (0.0046) 123.36 (0.37) C41 1.4645 (0.0054) 121.08 (0.35) 115.45 (0.33) C42 - O4 N6 C43 - Distance Angles C48 1.3729 (0.0053) C44 1.3922 (0.0053) 119.12 (0.41) N6 1.4146 (0.0049) 124.62 (0.38) 116.26 (0.36) C43 - C48 C44 C44 - Distance Angles C45 1.3813 (0.0060) C43 1.3922 (0.0053) 120.40 (0.42) C44 - C45 C45 - Distance Angles C44 1.3813 (0.0060) C46 1.3867 (0.0059) 120.41 (0.42) C45 - C44 C46 - Distance Angles C47 1.3773 (0.0056) C45 1.3867 (0.0059) 118.52 (0.43) C46 - C47 C47 - Distance Angles C46 1.3773 (0.0056) C48 1.3809 (0.0056) 121.42 (0.40) C47 - C46 C48 - Distance Angles C43 1.3729 (0.0053) C47 1.3809 (0.0056) 120.11 (0.41) C48 - C43 C49 - Distance Angles C50 1.3917 (0.0058) C54 1.3928 (0.0052) 119.07 (0.40) C39 1.4867 (0.0055) 120.67 (0.37) 120.13 (0.41) C49 - C50 C54 C50 - Distance Angles C51 1.3837 (0.0057) C49 1.3917 (0.0058) 121.19 (0.42) C50 - C51 C51 - Distance Angles C52 1.3771 (0.0057) C50 1.3837 (0.0057) 119.50 (0.46) C51 - C52 C52 - Distance Angles C53 1.3751 (0.0064) C51 1.3771 (0.0057) 120.08 (0.45) C52 - C53 C53 - Distance Angles C52 1.3751 (0.0064) C54 1.3958 (0.0060) 121.05 (0.44) C53 - C52 C54 - Distance Angles C49 1.3928 (0.0052) C53 1.3958 (0.0060) 119.10 (0.45) C54 - C49 C55 - Distance Angles C56 1.3843 (0.0053) C60 1.3845 (0.0053) 118.97 (0.34) C40 1.4951 (0.0049) 119.65 (0.37) 121.17 (0.37) C55 - C56 C60 C56 - Distance Angles C57 1.3747 (0.0048) C55 1.3843 (0.0053) 120.49 (0.40) C56 - C57 C57 - Distance Angles C56 1.3747 (0.0048) C58 1.3866 (0.0056) 120.27 (0.41) C57 - C56 C58 - Distance Angles C59 1.3745 (0.0055) C57 1.3866 (0.0056) 119.91 (0.37) C58 - C59 C59 - Distance Angles C58 1.3745 (0.0055) C60 1.3894 (0.0050) 119.62 (0.40) C59 - C58 C60 - Distance Angles C55 1.3845 (0.0053) C59 1.3894 (0.0050) 120.72 (0.39) C60 - C55 N4 - Distance Angles C37 1.3535 (0.0048) C36 1.4160 (0.0046) 130.00 (0.31) N4 - C37 N5 - Distance Angles C38 1.3560 (0.0046) C41 1.3604 (0.0044) 110.66 (0.31) N5 - C38 N6 - Distance Angles C42 1.3623 (0.0046) C43 1.4146 (0.0049) 129.08 (0.34) N6 - C42 O3 - Distance Angles C37 1.2311 (0.0043) O3 - O4 - Distance Angles C42 1.2324 (0.0040) O4 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 2.50 3.238(4) 142.3 N2-H2...O2_$1 0.88 2.40 3.127(4) 140.4 N5-H5...O4_$2 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)