#------------------------------------------------------------------------------ #$Date: 2012-03-20 10:33:41 +0200 (Tue, 20 Mar 2012) $ #$Revision: 44788 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/50/1505005.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1505005 loop_ _publ_author_name '\2sigma(I) _iucr_refine_instructions_details ; TITL 7553sadabs in P2(1)2(1)2(1) CELL 0.71073 15.4764 16.4262 30.6137 90.000 90.000 90.000 ZERR 4.00 0.0013 0.0023 0.0023 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O P UNIT 360 364 8 28 8 LIST 4 L.S. 20 BOND ACTA FMAP 2 PLAN 20 WGHT 0.0470 4.7445 FVAR 0.09527 0.61853 C1 1 0.416970 0.299923 0.418392 11.00000 0.02991 0.02727 = 0.03042 0.00393 0.00552 0.00672 C2 1 0.353274 0.273073 0.390551 11.00000 0.02953 0.02471 = 0.03024 0.00369 0.00549 0.00963 C3 1 0.337900 0.190344 0.380090 11.00000 0.03965 0.02746 = 0.03073 0.00064 -0.00019 0.00644 C4 1 0.395963 0.135265 0.396615 11.00000 0.05025 0.02539 = 0.04484 -0.00131 0.00310 0.00909 AFIX 43 H4 2 0.390952 0.080993 0.388342 11.00000 -1.20000 AFIX 0 C5 1 0.463259 0.157295 0.425730 11.00000 0.03901 0.02947 = 0.03743 0.00805 0.00259 0.01152 C6 1 0.520300 0.097977 0.443440 11.00000 0.04588 0.03390 = 0.05362 0.01047 0.00360 0.01434 AFIX 43 H6 2 0.518048 0.044569 0.433422 11.00000 -1.20000 AFIX 0 C7 1 0.578198 0.118962 0.474989 11.00000 0.03788 0.04364 = 0.05839 0.01857 -0.00209 0.01058 AFIX 43 H7 2 0.615292 0.079810 0.486385 11.00000 -1.20000 AFIX 0 C8 1 0.582143 0.198147 0.490172 11.00000 0.03383 0.04913 = 0.04553 0.01484 -0.00467 0.00365 AFIX 43 H8 2 0.619919 0.211225 0.512731 11.00000 -1.20000 AFIX 0 C9 1 0.530964 0.257581 0.472326 11.00000 0.03366 0.03595 = 0.03896 0.00725 0.00068 0.00212 AFIX 43 H9 2 0.535262 0.310668 0.482660 11.00000 -1.20000 AFIX 0 C10 1 0.471774 0.239652 0.438503 11.00000 0.03137 0.03109 = 0.03421 0.00635 0.00386 0.00655 C11 1 0.426946 0.387438 0.429203 11.00000 0.02992 0.02667 = 0.02894 0.00277 -0.00161 0.00403 C12 1 0.357188 0.433595 0.443343 11.00000 0.02364 0.02663 = 0.02879 0.00263 -0.00226 0.00030 C13 1 0.365959 0.509865 0.464116 11.00000 0.03380 0.02566 = 0.03112 -0.00128 -0.00444 0.00170 C14 1 0.446695 0.542529 0.466396 11.00000 0.04527 0.02931 = 0.04272 0.00099 -0.01130 -0.00527 AFIX 43 H14 2 0.454252 0.591617 0.481043 11.00000 -1.20000 AFIX 0 C15 1 0.519577 0.504478 0.447278 11.00000 0.03209 0.03600 = 0.04645 0.01173 -0.00699 -0.00461 C16 1 0.602702 0.542065 0.446989 11.00000 0.03936 0.05459 = 0.06834 0.01631 -0.01196 -0.01656 AFIX 43 H16 2 0.610723 0.591581 0.461150 11.00000 -1.20000 AFIX 0 C17 1 0.669832 0.506324 0.426318 11.00000 0.03394 0.07107 = 0.08609 0.02678 -0.00321 -0.01238 AFIX 43 H17 2 0.723533 0.531732 0.426176 11.00000 -1.20000 AFIX 0 C18 1 0.659552 0.432101 0.405288 11.00000 0.03486 0.06822 = 0.07093 0.03018 0.01296 0.00787 AFIX 43 H18 2 0.706153 0.409145 0.390587 11.00000 -1.20000 AFIX 0 C19 1 0.581807 0.392053 0.405829 11.00000 0.03262 0.04797 = 0.05572 0.01656 0.00619 0.00740 AFIX 43 H19 2 0.576273 0.341891 0.392023 11.00000 -1.20000 AFIX 0 C20 1 0.509712 0.427248 0.427496 11.00000 0.02924 0.03916 = 0.03464 0.01225 -0.00050 0.00081 C21 1 0.261221 0.162865 0.354948 11.00000 0.04797 0.02355 = 0.03639 -0.00218 -0.00351 0.00615 C22 1 0.189384 0.132122 0.377737 11.00000 0.05925 0.02361 = 0.03626 0.00006 -0.00228 -0.00310 C23 1 0.118846 0.103564 0.354064 11.00000 0.06167 0.03086 = 0.04826 -0.00076 -0.00110 -0.01247 AFIX 43 H23 2 0.071355 0.082992 0.369051 11.00000 -1.20000 AFIX 0 C24 1 0.117302 0.104910 0.308200 11.00000 0.06057 0.03899 = 0.04614 -0.01386 -0.00574 -0.00122 C25 1 0.187808 0.137554 0.287262 11.00000 0.06545 0.05496 = 0.03379 -0.00785 -0.00323 0.00079 AFIX 43 H25 2 0.187212 0.140585 0.256929 11.00000 -1.20000 AFIX 0 C26 1 0.260653 0.166504 0.309704 11.00000 0.04925 0.04356 = 0.03595 -0.00879 0.00117 0.01023 PART 1 C27A 1 0.196508 0.117602 0.424498 10.50000 0.06439 0.02303 = 0.04010 -0.01108 0.00122 -0.00858 AFIX 23 H27A 2 0.218862 0.166667 0.438031 10.50000 -1.20000 H27B 2 0.238907 0.074949 0.429052 10.50000 -1.20000 AFIX 0 C28A 1 0.116844 0.094340 0.447457 10.50000 0.06643 0.06660 = 0.03597 0.00067 0.00980 0.00198 AFIX 137 H28A 2 0.103138 0.038660 0.440918 10.50000 -1.20000 H28B 2 0.070292 0.128786 0.438080 10.50000 -1.20000 H28C 2 0.125068 0.100381 0.478369 10.50000 -1.20000 AFIX 0 PART 2 C27B 1 0.180090 0.140548 0.429382 10.50000 0.07656 0.02484 = 0.02228 -0.00764 0.00924 -0.00907 AFIX 23 H27C 2 0.222532 0.179034 0.440207 10.50000 -1.20000 H27D 2 0.123100 0.161278 0.436467 10.50000 -1.20000 AFIX 0 C28B 1 0.193260 0.059057 0.451284 10.50000 0.14627 0.05838 = 0.04432 0.01374 -0.01279 -0.00841 AFIX 137 H28D 2 0.151757 0.020807 0.440243 10.50000 -1.20000 H28E 2 0.185838 0.064918 0.482258 10.50000 -1.20000 H28F 2 0.250555 0.039671 0.445267 10.50000 -1.20000 AFIX 0 PART 0 C29 1 0.041677 0.072147 0.283058 11.00000 0.07994 0.08842 = 0.05531 -0.02210 -0.00847 -0.02213 AFIX 23 H29A 2 0.051143 0.083244 0.252308 11.00000 -1.20000 H29B 2 0.040561 0.013478 0.286616 11.00000 -1.20000 AFIX 0 C30 1 -0.040449 0.103078 0.294692 11.00000 0.07954 0.21679 = 0.06344 -0.03795 -0.01428 -0.00191 AFIX 137 H30A 2 -0.046513 0.102249 0.325897 11.00000 -1.50000 H30B 2 -0.084683 0.069974 0.281738 11.00000 -1.50000 H30C 2 -0.045894 0.158004 0.284337 11.00000 -1.50000 AFIX 0 C31 1 0.336809 0.197781 0.283772 11.00000 0.05688 0.08973 = 0.03508 -0.00718 0.00828 -0.00352 AFIX 23 H31A 2 0.364794 0.241123 0.299988 11.00000 -1.20000 H31B 2 0.316308 0.220381 0.256395 11.00000 -1.20000 AFIX 0 C32 1 0.403131 0.130232 0.274173 11.00000 0.08908 0.14905 = 0.09950 -0.03603 0.03910 0.02741 AFIX 137 H32A 2 0.419920 0.104571 0.301038 11.00000 -1.50000 H32B 2 0.453074 0.153524 0.260401 11.00000 -1.50000 H32C 2 0.377746 0.090488 0.255097 11.00000 -1.50000 AFIX 0 C33 1 0.290852 0.551740 0.485601 11.00000 0.03363 0.02707 = 0.03494 -0.00620 -0.00735 -0.00025 C34 1 0.250393 0.618038 0.465973 11.00000 0.04343 0.03153 = 0.03749 -0.00932 -0.01346 0.00589 C35 1 0.184444 0.658196 0.488010 11.00000 0.05590 0.04320 = 0.04703 -0.00887 -0.01363 0.02212 AFIX 43 H35 2 0.157716 0.702571 0.474843 11.00000 -1.20000 AFIX 0 C36 1 0.157541 0.633639 0.529194 11.00000 0.04837 0.05095 = 0.05788 -0.01481 -0.00100 0.01673 C37 1 0.197982 0.568152 0.548011 11.00000 0.04931 0.04997 = 0.04185 -0.00601 0.00519 0.00193 AFIX 43 H37 2 0.180541 0.551387 0.575655 11.00000 -1.20000 AFIX 0 C38 1 0.263910 0.526058 0.527309 11.00000 0.04148 0.03423 = 0.04188 -0.00169 -0.00058 -0.00033 C39 1 0.277309 0.650461 0.421749 11.00000 0.06757 0.04036 = 0.03695 -0.00317 -0.01123 0.01225 AFIX 23 H39A 2 0.225905 0.663066 0.404930 11.00000 -1.20000 H39B 2 0.308778 0.608325 0.406266 11.00000 -1.20000 AFIX 0 C40 1 0.333507 0.726220 0.424542 11.00000 0.09728 0.06389 = 0.05213 0.01125 -0.00928 -0.00774 AFIX 137 H40A 2 0.300898 0.769860 0.437321 11.00000 -1.50000 H40B 2 0.351891 0.741606 0.395753 11.00000 -1.50000 H40C 2 0.383209 0.715020 0.442317 11.00000 -1.50000 AFIX 0 C41 1 0.089727 0.682706 0.553602 11.00000 0.07655 0.10097 = 0.07152 -0.00576 0.01060 0.04695 AFIX 23 H41A 2 0.055419 0.713204 0.532737 11.00000 -1.20000 H41B 2 0.051387 0.645734 0.568923 11.00000 -1.20000 AFIX 0 C42 1 0.129593 0.741230 0.586153 11.00000 0.15418 0.05968 = 0.09269 -0.02235 0.03597 0.03279 AFIX 137 H42A 2 0.084673 0.771345 0.600525 11.00000 -1.50000 H42B 2 0.167260 0.778240 0.571106 11.00000 -1.50000 H42C 2 0.162093 0.711167 0.607442 11.00000 -1.50000 AFIX 0 C43 1 0.307373 0.456702 0.550988 11.00000 0.05965 0.04390 = 0.04959 0.01053 0.01101 0.01005 AFIX 23 H43A 2 0.332483 0.419979 0.529668 11.00000 -1.20000 H43B 2 0.264162 0.426582 0.567285 11.00000 -1.20000 AFIX 0 C44 1 0.377208 0.484581 0.581995 11.00000 0.09533 0.10214 = 0.08489 0.03198 -0.02758 0.02414 AFIX 137 H44A 2 0.351578 0.514365 0.605661 11.00000 -1.50000 H44B 2 0.417143 0.519052 0.566708 11.00000 -1.50000 H44C 2 0.407313 0.438057 0.593333 11.00000 -1.50000 AFIX 0 C45 1 0.045609 0.667722 0.331214 11.00000 0.02599 0.02798 = 0.02778 0.00008 0.00007 0.00402 C46 1 0.021397 0.599898 0.354105 11.00000 0.02497 0.02324 = 0.02885 0.00066 -0.00107 0.00512 C47 1 -0.065567 0.577752 0.363152 11.00000 0.02745 0.03459 = 0.02944 0.00069 0.00242 0.00282 C48 1 -0.128126 0.631440 0.350628 11.00000 0.02519 0.05056 = 0.03744 0.00630 0.00279 0.00621 AFIX 43 H48 2 -0.185275 0.620537 0.357973 11.00000 -1.20000 AFIX 0 C49 1 -0.109099 0.703159 0.326845 11.00000 0.03285 0.04807 = 0.03082 0.00301 -0.00240 0.01431 C50 1 -0.175354 0.757935 0.314274 11.00000 0.03812 0.06011 = 0.04934 0.00870 -0.00313 0.02325 AFIX 43 H50 2 -0.231736 0.748524 0.323489 11.00000 -1.20000 AFIX 0 C51 1 -0.157983 0.823978 0.288994 11.00000 0.05334 0.06099 = 0.05871 0.01565 -0.01033 0.03083 AFIX 43 H51 2 -0.202273 0.859201 0.280972 11.00000 -1.20000 AFIX 0 C52 1 -0.073034 0.838901 0.275021 11.00000 0.07335 0.05059 = 0.04957 0.01868 -0.00341 0.01993 AFIX 43 H52 2 -0.061431 0.883573 0.257303 11.00000 -1.20000 AFIX 0 C53 1 -0.006879 0.787968 0.287334 11.00000 0.04488 0.04430 = 0.03933 0.01134 0.00132 0.01131 AFIX 43 H53 2 0.048775 0.797920 0.277197 11.00000 -1.20000 AFIX 0 C54 1 -0.022043 0.720434 0.315258 11.00000 0.03555 0.03019 = 0.02896 0.00327 0.00028 0.01010 C55 1 0.138870 0.685172 0.321866 11.00000 0.03212 0.02741 = 0.02491 0.00453 -0.00009 -0.00054 C56 1 0.192721 0.626522 0.304295 11.00000 0.03146 0.02655 = 0.02297 0.00122 -0.00228 0.00138 C57 1 0.274847 0.644736 0.285869 11.00000 0.02904 0.03968 = 0.03349 0.00020 0.00230 -0.00061 C58 1 0.303776 0.723307 0.289383 11.00000 0.03230 0.05123 = 0.04852 0.00543 0.00797 -0.00738 AFIX 43 H58 2 0.356013 0.737427 0.276419 11.00000 -1.20000 AFIX 0 C59 1 0.256844 0.783129 0.311989 11.00000 0.04130 0.03516 = 0.04907 0.00659 -0.00110 -0.01073 C60 1 0.290188 0.863317 0.318260 11.00000 0.05442 0.04458 = 0.07946 0.00839 -0.00317 -0.02144 AFIX 43 H60 2 0.342402 0.877730 0.305365 11.00000 -1.20000 AFIX 0 C61 1 0.247075 0.918666 0.342652 11.00000 0.08630 0.03233 = 0.08937 -0.00151 -0.00797 -0.01626 AFIX 43 H61 2 0.269509 0.970736 0.346346 11.00000 -1.20000 AFIX 0 C62 1 0.169119 0.897528 0.362194 11.00000 0.08948 0.03039 = 0.06910 -0.00769 -0.00392 0.00262 AFIX 43 H62 2 0.141049 0.935338 0.379798 11.00000 -1.20000 AFIX 0 C63 1 0.132849 0.822745 0.356176 11.00000 0.05470 0.02775 = 0.05183 -0.00123 0.00144 0.00365 AFIX 43 H63 2 0.080319 0.810346 0.369344 11.00000 -1.20000 AFIX 0 C64 1 0.175015 0.763807 0.329887 11.00000 0.04265 0.02664 = 0.03502 0.00441 -0.00295 -0.00441 C65 1 -0.085687 0.497259 0.383944 11.00000 0.02080 0.03661 = 0.03488 0.00783 -0.00064 0.00097 C66 1 -0.114270 0.433026 0.357601 11.00000 0.02518 0.04349 = 0.03553 0.00618 0.00084 -0.00566 C67 1 -0.129099 0.357737 0.376900 11.00000 0.02828 0.04026 = 0.04524 -0.00002 -0.00169 -0.00911 AFIX 43 H67 2 -0.147414 0.314695 0.359472 11.00000 -1.20000 AFIX 0 C68 1 -0.117548 0.344636 0.421145 11.00000 0.02842 0.03570 = 0.04610 0.00659 -0.00205 -0.00133 C69 1 -0.089562 0.409135 0.446396 11.00000 0.04153 0.04214 = 0.03453 0.00942 -0.00284 -0.00169 AFIX 43 H69 2 -0.081591 0.401121 0.476198 11.00000 -1.20000 AFIX 0 C70 1 -0.072754 0.486191 0.428728 11.00000 0.03197 0.03825 = 0.03620 0.00684 0.00230 -0.00359 C71 1 -0.129725 0.441995 0.308732 11.00000 0.05788 0.05954 = 0.03784 0.00617 -0.00379 -0.01914 AFIX 23 H71A 2 -0.098291 0.489433 0.298557 11.00000 -1.20000 H71B 2 -0.105451 0.394834 0.294137 11.00000 -1.20000 AFIX 0 C72 1 -0.220549 0.450288 0.295235 11.00000 0.10186 0.17357 = 0.06822 0.03238 -0.03840 -0.03640 AFIX 137 H72A 2 -0.252129 0.402644 0.303894 11.00000 -1.50000 H72B 2 -0.223463 0.456229 0.264074 11.00000 -1.50000 H72C 2 -0.245312 0.497401 0.308932 11.00000 -1.50000 AFIX 0 C73 1 -0.135493 0.262095 0.441626 11.00000 0.05341 0.03941 = 0.05349 0.01020 -0.00676 -0.00417 AFIX 23 H73A 2 -0.153905 0.224437 0.419064 11.00000 -1.20000 H73B 2 -0.082607 0.241099 0.454362 11.00000 -1.20000 AFIX 0 C74 1 -0.204216 0.266775 0.476466 11.00000 0.06677 0.06190 = 0.09960 0.03618 0.02550 -0.00295 AFIX 137 H74A 2 -0.188183 0.306898 0.497777 11.00000 -1.50000 H74B 2 -0.209884 0.214695 0.490404 11.00000 -1.50000 H74C 2 -0.258324 0.281711 0.463392 11.00000 -1.50000 AFIX 0 C75 1 -0.042521 0.553179 0.458557 11.00000 0.05647 0.04319 = 0.03879 0.00124 -0.00301 -0.00704 AFIX 23 H75A 2 0.007377 0.534169 0.474793 11.00000 -1.20000 H75B 2 -0.024311 0.599192 0.440960 11.00000 -1.20000 AFIX 0 C76 1 -0.109695 0.580972 0.490015 11.00000 0.11544 0.11743 = 0.09534 -0.06565 0.03574 -0.02756 AFIX 137 H76A 2 -0.127775 0.535911 0.507770 11.00000 -1.50000 H76B 2 -0.158429 0.601996 0.474232 11.00000 -1.50000 H76C 2 -0.086193 0.622930 0.508328 11.00000 -1.50000 AFIX 0 C77 1 0.323261 0.582129 0.259910 11.00000 0.02497 0.05144 = 0.04363 -0.00491 0.00801 0.00010 C78 1 0.379907 0.527857 0.280309 11.00000 0.03245 0.04785 = 0.05090 0.00056 0.00807 0.00079 C79 1 0.421756 0.469996 0.255479 11.00000 0.04352 0.07446 = 0.07431 -0.00461 0.00816 0.02031 AFIX 43 H79 2 0.459128 0.433727 0.269160 11.00000 -1.20000 AFIX 0 C80 1 0.409591 0.464236 0.210126 11.00000 0.05611 0.10978 = 0.07487 -0.03791 0.00555 0.02609 C81 1 0.356496 0.520727 0.190916 11.00000 0.05334 0.13171 = 0.05543 -0.03767 -0.00769 0.03433 AFIX 43 H81 2 0.348662 0.518629 0.160818 11.00000 -1.20000 AFIX 0 C82 1 0.314067 0.580708 0.214336 11.00000 0.03527 0.09449 = 0.04771 -0.01276 0.00047 0.01559 C83 1 0.400692 0.533524 0.328492 11.00000 0.04228 0.05831 = 0.04410 0.01354 0.00780 0.00459 AFIX 23 H83A 2 0.351583 0.556324 0.343917 11.00000 -1.20000 H83B 2 0.411172 0.479363 0.339953 11.00000 -1.20000 AFIX 0 C84 1 0.479416 0.586215 0.336412 11.00000 0.07194 0.09462 = 0.04829 0.01933 -0.01481 -0.02799 AFIX 137 H84A 2 0.488563 0.592053 0.367269 11.00000 -1.50000 H84B 2 0.470441 0.638884 0.323601 11.00000 -1.50000 H84C 2 0.529160 0.561119 0.323388 11.00000 -1.50000 AFIX 0 PART 1 C85A 1 0.460030 0.410768 0.179078 21.00000 0.06827 0.06338 = 0.06810 -0.01563 0.00056 0.03644 AFIX 23 H85A 2 0.435319 0.413802 0.150005 21.00000 -1.20000 H85B 2 0.519643 0.428789 0.177584 21.00000 -1.20000 AFIX 0 C86A 1 0.455943 0.326585 0.195441 21.00000 0.12402 0.05440 = 0.10305 -0.00635 0.01958 0.02015 AFIX 33 H86A 2 0.488249 0.291577 0.176368 21.00000 -1.50000 H86B 2 0.396816 0.308993 0.196328 21.00000 -1.50000 H86C 2 0.480099 0.324288 0.224298 21.00000 -1.50000 AFIX 0 PART 4 C85B 1 0.451850 0.375965 0.192113 -21.00000 0.13443 0.07506 = 0.08928 0.01212 0.03623 0.04202 AFIX 23 H85C 2 0.491196 0.352144 0.213206 -21.00000 -1.20000 H85D 2 0.407365 0.336789 0.184607 -21.00000 -1.20000 AFIX 0 C86B 1 0.498338 0.406711 0.152534 -21.00000 0.07005 0.14658 = 0.07615 -0.03275 0.02554 0.02513 AFIX 33 H86D 2 0.526023 0.362040 0.137940 -21.00000 -1.50000 H86E 2 0.541072 0.445868 0.161206 -21.00000 -1.50000 H86F 2 0.457733 0.431942 0.133074 -21.00000 -1.50000 AFIX 0 PART 0 C87 1 0.263222 0.645948 0.188407 11.00000 0.05109 0.12181 = 0.05255 -0.00824 -0.00860 0.03737 AFIX 23 H87A 2 0.227328 0.619471 0.166662 11.00000 -1.20000 H87B 2 0.225642 0.675589 0.208157 11.00000 -1.20000 AFIX 0 C88 1 0.324633 0.705630 0.165808 11.00000 0.09424 0.15553 = 0.09370 0.05022 0.01984 0.05131 AFIX 137 H88A 2 0.291633 0.745609 0.150160 11.00000 -1.50000 H88B 2 0.360950 0.676503 0.145757 11.00000 -1.50000 H88C 2 0.359832 0.732207 0.187334 11.00000 -1.50000 AFIX 0 C89 1 0.454316 0.703182 0.552152 11.00000 0.15825 0.13111 = 0.06882 -0.00338 -0.01743 -0.09398 C90 1 0.366298 0.715205 0.564128 11.00000 0.19965 0.12896 = 0.12345 -0.04500 0.03601 -0.08464 AFIX 137 H90A 2 0.358419 0.700439 0.594207 11.00000 -1.20000 H90B 2 0.329941 0.681867 0.546084 11.00000 -1.20000 H90C 2 0.351215 0.771411 0.560164 11.00000 -1.20000 AFIX 0 N1 3 0.214700 0.458973 0.367082 11.00000 0.02480 0.02250 = 0.03645 0.00089 0.00033 0.00066 N2 3 0.524564 0.691953 0.541713 11.00000 0.15843 0.21179 = 0.13847 -0.00276 -0.02721 -0.11219 O1 4 0.302739 0.331535 0.369273 11.00000 0.03230 0.02418 = 0.02926 0.00190 0.00095 0.01038 O2 4 0.273996 0.400038 0.441271 11.00000 0.02670 0.02564 = 0.02881 -0.00136 0.00358 0.00117 O3 4 0.155497 0.327074 0.406725 11.00000 0.03423 0.03078 = 0.04093 0.00274 0.00306 -0.00984 O4 4 0.086135 0.550757 0.371408 11.00000 0.02401 0.02522 = 0.02667 0.00237 -0.00234 0.00372 O5 4 0.164475 0.546249 0.299841 11.00000 0.03163 0.02617 = 0.02793 -0.00371 0.00117 0.00207 O6 4 0.076692 0.429651 0.319008 11.00000 0.03246 0.03101 = 0.04432 -0.00698 -0.00373 -0.00308 O7 4 0.060143 0.287455 0.345262 11.00000 0.04880 0.03636 = 0.08853 -0.01145 -0.01437 -0.00660 P1 5 0.230015 0.380919 0.395157 11.00000 0.02449 0.02107 = 0.03019 -0.00011 0.00128 0.00126 P2 5 0.135877 0.489474 0.339835 11.00000 0.02381 0.02118 = 0.03086 -0.00161 -0.00089 0.00168 HKLF 4 REM 7553sadabs in P2(1)2(1)2(1) REM R1 = 0.0718 for 16444 Fo > 4sig(Fo) and 0.1271 for all 25375 data REM 960 parameters refined using 0 restraints ; _[local]_cod_data_source_file 6a.cif _[local]_cod_data_source_block 6a _[local]_cod_cif_authors_sg_H-M 'p 21 21 21' _[local]_cod_cif_authors_sg_Hall 'p 2ac 2ab' _cod_original_cell_volume 7782.6(14) _cod_database_code 1505005 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.41697(18) 0.29992(17) 0.41839(9) 0.0292(6) Uani 1 1 d . . . C2 C 0.35327(17) 0.27307(15) 0.39055(9) 0.0282(5) Uani 1 1 d . . . C3 C 0.33790(19) 0.19035(17) 0.38009(9) 0.0326(6) Uani 1 1 d . . . C4 C 0.3960(2) 0.13527(18) 0.39662(11) 0.0402(7) Uani 1 1 d . . . H4 H 0.3909 0.0810 0.3883 0.048 Uiso 1 1 calc R . . C5 C 0.46326(19) 0.15729(18) 0.42573(10) 0.0353(6) Uani 1 1 d . . . C6 C 0.5203(2) 0.0980(2) 0.44344(11) 0.0445(8) Uani 1 1 d . . . H6 H 0.5180 0.0446 0.4334 0.053 Uiso 1 1 calc R . . C7 C 0.5782(2) 0.1190(2) 0.47499(12) 0.0466(8) Uani 1 1 d . . . H7 H 0.6153 0.0798 0.4864 0.056 Uiso 1 1 calc R . . C8 C 0.5821(2) 0.1981(2) 0.49017(11) 0.0428(7) Uani 1 1 d . . . H8 H 0.6199 0.2112 0.5127 0.051 Uiso 1 1 calc R . . C9 C 0.53096(19) 0.25758(19) 0.47232(10) 0.0362(6) Uani 1 1 d . . . H9 H 0.5353 0.3107 0.4827 0.043 Uiso 1 1 calc R . . C10 C 0.47178(18) 0.23965(17) 0.43850(9) 0.0322(6) Uani 1 1 d . . . C11 C 0.42695(17) 0.38744(17) 0.42920(9) 0.0285(5) Uani 1 1 d . . . C12 C 0.35719(17) 0.43360(16) 0.44334(8) 0.0264(5) Uani 1 1 d . . . C13 C 0.36596(18) 0.50986(16) 0.46412(8) 0.0302(5) Uani 1 1 d . . . C14 C 0.4467(2) 0.54253(19) 0.46640(10) 0.0391(7) Uani 1 1 d . . . H14 H 0.4543 0.5916 0.4810 0.047 Uiso 1 1 calc R . . C15 C 0.51958(19) 0.50448(19) 0.44728(10) 0.0382(7) Uani 1 1 d . . . C16 C 0.6027(2) 0.5421(2) 0.44699(13) 0.0541(9) Uani 1 1 d . . . H16 H 0.6107 0.5916 0.4611 0.065 Uiso 1 1 calc R . . C17 C 0.6698(2) 0.5063(3) 0.42632(14) 0.0637(11) Uani 1 1 d . . . H17 H 0.7235 0.5317 0.4262 0.076 Uiso 1 1 calc R . . C18 C 0.6596(2) 0.4321(3) 0.40529(13) 0.0580(10) Uani 1 1 d . . . H18 H 0.7062 0.4091 0.3906 0.070 Uiso 1 1 calc R . . C19 C 0.58180(19) 0.3921(2) 0.40583(11) 0.0454(8) Uani 1 1 d . . . H19 H 0.5763 0.3419 0.3920 0.055 Uiso 1 1 calc R . . C20 C 0.50971(18) 0.42725(19) 0.42750(10) 0.0343(6) Uani 1 1 d . . . C21 C 0.2612(2) 0.16287(17) 0.35495(10) 0.0360(6) Uani 1 1 d . A . C22 C 0.1894(2) 0.13212(18) 0.37774(10) 0.0397(7) Uani 1 1 d . . . C23 C 0.1188(2) 0.10356(19) 0.35406(11) 0.0469(8) Uani 1 1 d . A . H23 H 0.0714 0.0830 0.3690 0.056 Uiso 1 1 calc R . . C24 C 0.1173(2) 0.1049(2) 0.30820(11) 0.0486(8) Uani 1 1 d . . . C25 C 0.1878(2) 0.1376(2) 0.28726(11) 0.0514(9) Uani 1 1 d . A . H25 H 0.1872 0.1406 0.2569 0.062 Uiso 1 1 calc R . . C26 C 0.2607(2) 0.1665(2) 0.30970(10) 0.0429(7) Uani 1 1 d . . . C27A C 0.1965(10) 0.1176(7) 0.4245(5) 0.043(3) Uani 0.50 1 d P A 1 H27A H 0.2189 0.1667 0.4380 0.051 Uiso 0.50 1 calc PR A 1 H27B H 0.2389 0.0750 0.4290 0.051 Uiso 0.50 1 calc PR A 1 C28A C 0.1168(5) 0.0943(5) 0.4475(2) 0.0563(19) Uani 0.50 1 d P A 1 H28A H 0.1031 0.0387 0.4409 0.068 Uiso 0.50 1 calc PR A 1 H28B H 0.0703 0.1288 0.4381 0.068 Uiso 0.50 1 calc PR A 1 H28C H 0.1251 0.1004 0.4784 0.068 Uiso 0.50 1 calc PR A 1 C27B C 0.1801(11) 0.1405(7) 0.4294(5) 0.041(3) Uani 0.50 1 d P A 2 H27C H 0.2225 0.1790 0.4402 0.049 Uiso 0.50 1 calc PR A 2 H27D H 0.1231 0.1612 0.4365 0.049 Uiso 0.50 1 calc PR A 2 C28B C 0.1933(8) 0.0591(6) 0.4513(3) 0.083(3) Uani 0.50 1 d P A 2 H28D H 0.1518 0.0208 0.4402 0.100 Uiso 0.50 1 calc PR A 2 H28E H 0.1858 0.0649 0.4823 0.100 Uiso 0.50 1 calc PR A 2 H28F H 0.2506 0.0397 0.4453 0.100 Uiso 0.50 1 calc PR A 2 C29 C 0.0417(3) 0.0721(3) 0.28306(14) 0.0746(13) Uani 1 1 d . A . H29A H 0.0511 0.0832 0.2523 0.090 Uiso 1 1 calc R . . H29B H 0.0406 0.0135 0.2866 0.090 Uiso 1 1 calc R . . C30 C -0.0404(4) 0.1031(5) 0.29469(17) 0.120(3) Uani 1 1 d . . . H30A H -0.0465 0.1022 0.3259 0.180 Uiso 1 1 calc R A . H30B H -0.0847 0.0700 0.2817 0.180 Uiso 1 1 calc R . . H30C H -0.0459 0.1580 0.2844 0.180 Uiso 1 1 calc R . . C31 C 0.3368(2) 0.1978(3) 0.28377(12) 0.0606(10) Uani 1 1 d . A . H31A H 0.3648 0.2411 0.3000 0.073 Uiso 1 1 calc R . . H31B H 0.3163 0.2204 0.2564 0.073 Uiso 1 1 calc R . . C32 C 0.4031(4) 0.1302(4) 0.2742(2) 0.113(2) Uani 1 1 d . . . H32A H 0.4199 0.1046 0.3010 0.169 Uiso 1 1 calc R A . H32B H 0.4531 0.1535 0.2604 0.169 Uiso 1 1 calc R . . H32C H 0.3777 0.0905 0.2551 0.169 Uiso 1 1 calc R . . C33 C 0.29085(18) 0.55174(17) 0.48560(9) 0.0319(6) Uani 1 1 d . . . C34 C 0.25039(19) 0.61804(18) 0.46597(10) 0.0375(7) Uani 1 1 d . . . C35 C 0.1844(2) 0.6582(2) 0.48801(11) 0.0487(9) Uani 1 1 d . . . H35 H 0.1577 0.7026 0.4748 0.058 Uiso 1 1 calc R . . C36 C 0.1575(2) 0.6336(2) 0.52919(12) 0.0524(9) Uani 1 1 d . . . C37 C 0.1980(2) 0.5682(2) 0.54801(11) 0.0470(8) Uani 1 1 d . . . H37 H 0.1806 0.5514 0.5757 0.056 Uiso 1 1 calc R . . C38 C 0.2639(2) 0.52606(18) 0.52731(10) 0.0392(7) Uani 1 1 d . . . C39 C 0.2773(3) 0.6505(2) 0.42175(10) 0.0483(8) Uani 1 1 d . . . H39A H 0.2259 0.6631 0.4049 0.058 Uiso 1 1 calc R . . H39B H 0.3088 0.6083 0.4063 0.058 Uiso 1 1 calc R . . C40 C 0.3335(3) 0.7262(3) 0.42454(14) 0.0711(12) Uani 1 1 d . . . H40A H 0.3009 0.7699 0.4373 0.107 Uiso 1 1 calc R . . H40B H 0.3519 0.7416 0.3958 0.107 Uiso 1 1 calc R . . H40C H 0.3832 0.7150 0.4423 0.107 Uiso 1 1 calc R . . C41 C 0.0897(3) 0.6827(3) 0.55360(16) 0.0830(15) Uani 1 1 d . . . H41A H 0.0554 0.7132 0.5327 0.100 Uiso 1 1 calc R . . H41B H 0.0514 0.6457 0.5689 0.100 Uiso 1 1 calc R . . C42 C 0.1296(4) 0.7412(3) 0.58615(18) 0.102(2) Uani 1 1 d . . . H42A H 0.0847 0.7713 0.6005 0.153 Uiso 1 1 calc R . . H42B H 0.1672 0.7783 0.5711 0.153 Uiso 1 1 calc R . . H42C H 0.1621 0.7112 0.6074 0.153 Uiso 1 1 calc R . . C43 C 0.3074(2) 0.4567(2) 0.55099(12) 0.0510(9) Uani 1 1 d . . . H43A H 0.3325 0.4200 0.5297 0.061 Uiso 1 1 calc R . . H43B H 0.2642 0.4266 0.5673 0.061 Uiso 1 1 calc R . . C44 C 0.3772(3) 0.4846(3) 0.58200(17) 0.0941(17) Uani 1 1 d . . . H44A H 0.3516 0.5144 0.6057 0.141 Uiso 1 1 calc R . . H44B H 0.4172 0.5190 0.5667 0.141 Uiso 1 1 calc R . . H44C H 0.4073 0.4381 0.5933 0.141 Uiso 1 1 calc R . . C45 C 0.04561(16) 0.66772(16) 0.33122(9) 0.0272(5) Uani 1 1 d . . . C46 C 0.02140(16) 0.59990(15) 0.35411(8) 0.0257(5) Uani 1 1 d . . . C47 C -0.06557(17) 0.57775(17) 0.36315(9) 0.0305(6) Uani 1 1 d . . . C48 C -0.12812(18) 0.63144(19) 0.35063(9) 0.0377(7) Uani 1 1 d . . . H48 H -0.1853 0.6205 0.3580 0.045 Uiso 1 1 calc R . . C49 C -0.10910(18) 0.7032(2) 0.32685(9) 0.0372(7) Uani 1 1 d . . . C50 C -0.1754(2) 0.7579(2) 0.31427(11) 0.0492(9) Uani 1 1 d . . . H50 H -0.2317 0.7485 0.3235 0.059 Uiso 1 1 calc R . . C51 C -0.1580(2) 0.8240(2) 0.28899(12) 0.0577(10) Uani 1 1 d . . . H51 H -0.2023 0.8592 0.2810 0.069 Uiso 1 1 calc R . . C52 C -0.0730(3) 0.8389(2) 0.27502(12) 0.0578(10) Uani 1 1 d . . . H52 H -0.0614 0.8836 0.2573 0.069 Uiso 1 1 calc R . . C53 C -0.0069(2) 0.7880(2) 0.28733(10) 0.0429(7) Uani 1 1 d . . . H53 H 0.0488 0.7979 0.2772 0.051 Uiso 1 1 calc R . . C54 C -0.02204(18) 0.72044(17) 0.31526(9) 0.0316(6) Uani 1 1 d . . . C55 C 0.13887(18) 0.68517(16) 0.32187(8) 0.0282(5) Uani 1 1 d . . . C56 C 0.19272(17) 0.62652(16) 0.30430(8) 0.0270(5) Uani 1 1 d . . . C57 C 0.27485(18) 0.64473(18) 0.28587(9) 0.0341(6) Uani 1 1 d . . . C58 C 0.3038(2) 0.7233(2) 0.28938(11) 0.0440(8) Uani 1 1 d . . . H58 H 0.3560 0.7374 0.2764 0.053 Uiso 1 1 calc R . . C59 C 0.2568(2) 0.78313(19) 0.31199(11) 0.0418(7) Uani 1 1 d . . . C60 C 0.2902(3) 0.8633(2) 0.31826(14) 0.0595(10) Uani 1 1 d . . . H60 H 0.3424 0.8777 0.3054 0.071 Uiso 1 1 calc R . . C61 C 0.2471(3) 0.9187(2) 0.34265(16) 0.0693(12) Uani 1 1 d . . . H61 H 0.2695 0.9707 0.3463 0.083 Uiso 1 1 calc R . . C62 C 0.1691(3) 0.8975(2) 0.36219(14) 0.0630(11) Uani 1 1 d . . . H62 H 0.1410 0.9353 0.3798 0.076 Uiso 1 1 calc R . . C63 C 0.1329(2) 0.82274(18) 0.35617(11) 0.0448(7) Uani 1 1 d . . . H63 H 0.0803 0.8103 0.3693 0.054 Uiso 1 1 calc R . . C64 C 0.1750(2) 0.76381(17) 0.32989(9) 0.0348(6) Uani 1 1 d . . . C65 C -0.08569(16) 0.49726(18) 0.38394(9) 0.0308(6) Uani 1 1 d . . . C66 C -0.11427(17) 0.43303(19) 0.35760(10) 0.0347(6) Uani 1 1 d . . . C67 C -0.12910(18) 0.35774(19) 0.37690(10) 0.0379(7) Uani 1 1 d . . . H67 H -0.1474 0.3147 0.3595 0.046 Uiso 1 1 calc R . . C68 C -0.11755(18) 0.34464(19) 0.42114(10) 0.0367(7) Uani 1 1 d . . . C69 C -0.0896(2) 0.40914(19) 0.44640(10) 0.0394(7) Uani 1 1 d . . . H69 H -0.0816 0.4011 0.4762 0.047 Uiso 1 1 calc R . . C70 C -0.07275(18) 0.48619(19) 0.42873(10) 0.0355(6) Uani 1 1 d . . . C71 C -0.1297(2) 0.4420(2) 0.30873(11) 0.0518(9) Uani 1 1 d . . . H71A H -0.0983 0.4894 0.2986 0.062 Uiso 1 1 calc R . . H71B H -0.1054 0.3948 0.2941 0.062 Uiso 1 1 calc R . . C72 C -0.2205(4) 0.4503(5) 0.29523(17) 0.115(2) Uani 1 1 d . . . H72A H -0.2521 0.4026 0.3039 0.172 Uiso 1 1 calc R . . H72B H -0.2235 0.4562 0.2641 0.172 Uiso 1 1 calc R . . H72C H -0.2453 0.4974 0.3089 0.172 Uiso 1 1 calc R . . C73 C -0.1355(2) 0.2621(2) 0.44163(12) 0.0488(8) Uani 1 1 d . . . H73A H -0.1539 0.2244 0.4191 0.059 Uiso 1 1 calc R . . H73B H -0.0826 0.2411 0.4544 0.059 Uiso 1 1 calc R . . C74 C -0.2042(3) 0.2668(3) 0.47646(17) 0.0761(14) Uani 1 1 d . . . H74A H -0.1882 0.3069 0.4978 0.114 Uiso 1 1 calc R . . H74B H -0.2099 0.2147 0.4904 0.114 Uiso 1 1 calc R . . H74C H -0.2583 0.2817 0.4634 0.114 Uiso 1 1 calc R . . C75 C -0.0425(2) 0.5532(2) 0.45856(11) 0.0462(8) Uani 1 1 d . . . H75A H 0.0074 0.5342 0.4748 0.055 Uiso 1 1 calc R . . H75B H -0.0243 0.5992 0.4410 0.055 Uiso 1 1 calc R . . C76 C -0.1097(4) 0.5810(4) 0.49001(18) 0.109(2) Uani 1 1 d . . . H76A H -0.1278 0.5359 0.5078 0.164 Uiso 1 1 calc R . . H76B H -0.1584 0.6020 0.4742 0.164 Uiso 1 1 calc R . . H76C H -0.0862 0.6229 0.5083 0.164 Uiso 1 1 calc R . . C77 C 0.32326(18) 0.5821(2) 0.25991(11) 0.0400(7) Uani 1 1 d . B . C78 C 0.37991(19) 0.5279(2) 0.28031(11) 0.0437(7) Uani 1 1 d . . . C79 C 0.4218(2) 0.4700(3) 0.25548(14) 0.0641(11) Uani 1 1 d . B . H79 H 0.4591 0.4337 0.2692 0.077 Uiso 1 1 calc R . . C80 C 0.4096(3) 0.4642(3) 0.21013(16) 0.0802(15) Uani 1 1 d . . . C81 C 0.3565(3) 0.5207(3) 0.19092(14) 0.0802(15) Uani 1 1 d . B . H81 H 0.3486 0.5186 0.1608 0.096 Uiso 1 1 calc R . . C82 C 0.3141(2) 0.5807(3) 0.21434(12) 0.0592(11) Uani 1 1 d . . . C83 C 0.4007(2) 0.5335(2) 0.32849(11) 0.0482(8) Uani 1 1 d . . . H83A H 0.4112 0.4794 0.3400 0.058 Uiso 1 1 calc R . . H83B H 0.3516 0.5563 0.3439 0.058 Uiso 1 1 calc R . . C84 C 0.4794(3) 0.5862(3) 0.33641(13) 0.0716(13) Uani 1 1 d . . . H84A H 0.4886 0.5921 0.3673 0.107 Uiso 1 1 calc R . . H84B H 0.4704 0.6389 0.3236 0.107 Uiso 1 1 calc R . . H84C H 0.5292 0.5611 0.3234 0.107 Uiso 1 1 calc R . . C85A C 0.4600(7) 0.4108(6) 0.1791(4) 0.067(3) Uani 0.618(15) 1 d P B 1 H85A H 0.4353 0.4138 0.1500 0.080 Uiso 0.618(15) 1 calc PR B 1 H85B H 0.5197 0.4288 0.1776 0.080 Uiso 0.618(15) 1 calc PR B 1 C86A C 0.4559(8) 0.3266(7) 0.1954(4) 0.094(4) Uani 0.618(15) 1 d P B 1 H86A H 0.4882 0.2916 0.1764 0.141 Uiso 0.618(15) 1 calc PR B 1 H86B H 0.3968 0.3090 0.1963 0.141 Uiso 0.618(15) 1 calc PR B 1 H86C H 0.4801 0.3243 0.2243 0.141 Uiso 0.618(15) 1 calc PR B 1 C85B C 0.4518(16) 0.3759(14) 0.1921(7) 0.100(7) Uani 0.382(15) 1 d P B 4 H85C H 0.4911 0.3521 0.2132 0.120 Uiso 0.382(15) 1 calc PR B 4 H85D H 0.4073 0.3368 0.1846 0.120 Uiso 0.382(15) 1 calc PR B 4 C86B C 0.4983(9) 0.4067(10) 0.1525(5) 0.098(6) Uani 0.382(15) 1 d P B 4 H86D H 0.5260 0.3621 0.1379 0.146 Uiso 0.382(15) 1 calc PR B 4 H86E H 0.5411 0.4459 0.1612 0.146 Uiso 0.382(15) 1 calc PR B 4 H86F H 0.4578 0.4320 0.1331 0.146 Uiso 0.382(15) 1 calc PR B 4 C87 C 0.2632(3) 0.6459(3) 0.18841(14) 0.0752(14) Uani 1 1 d . B . H87A H 0.2273 0.6195 0.1667 0.090 Uiso 1 1 calc R . . H87B H 0.2256 0.6756 0.2082 0.090 Uiso 1 1 calc R . . C88 C 0.3246(4) 0.7056(4) 0.1658(2) 0.115(2) Uani 1 1 d . . . H88A H 0.2916 0.7456 0.1502 0.172 Uiso 1 1 calc R B . H88B H 0.3610 0.6765 0.1458 0.172 Uiso 1 1 calc R . . H88C H 0.3598 0.7322 0.1873 0.172 Uiso 1 1 calc R . . C89 C 0.4543(7) 0.7032(5) 0.5522(2) 0.119(3) Uani 1 1 d . . . C90 C 0.3663(6) 0.7152(5) 0.5641(2) 0.151(3) Uani 1 1 d . . . H90A H 0.3584 0.7004 0.5942 0.181 Uiso 1 1 calc R . . H90B H 0.3299 0.6819 0.5461 0.181 Uiso 1 1 calc R . . H90C H 0.3512 0.7714 0.5602 0.181 Uiso 1 1 calc R . . N1 N 0.21470(14) 0.45897(13) 0.36708(7) 0.0279(5) Uani 1 1 d . . . N2 N 0.5246(5) 0.6920(5) 0.5417(2) 0.170(4) Uani 1 1 d . . . O1 O 0.30274(12) 0.33154(11) 0.36927(6) 0.0286(4) Uani 1 1 d . . . O2 O 0.27400(11) 0.40004(11) 0.44127(6) 0.0271(4) Uani 1 1 d . . . O3 O 0.15550(12) 0.32708(12) 0.40673(7) 0.0353(5) Uani 1 1 d . . . O4 O 0.08613(11) 0.55076(11) 0.37141(6) 0.0253(4) Uani 1 1 d . . . O5 O 0.16447(12) 0.54625(11) 0.29984(6) 0.0286(4) Uani 1 1 d . . . O6 O 0.07669(12) 0.42965(12) 0.31901(7) 0.0359(5) Uani 1 1 d . . . O7 O 0.06014(16) 0.28745(14) 0.34526(10) 0.0579(7) Uani 1 1 d . . . P1 P 0.23002(4) 0.38092(4) 0.39516(2) 0.02526(13) Uani 1 1 d . . . P2 P 0.13588(4) 0.48947(4) 0.33984(2) 0.02529(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0299(14) 0.0272(13) 0.0304(14) 0.0039(11) 0.0055(11) 0.0067(11) C2 0.0295(13) 0.0247(12) 0.0302(13) 0.0037(10) 0.0055(11) 0.0096(10) C3 0.0397(16) 0.0275(14) 0.0307(14) 0.0006(11) -0.0002(12) 0.0064(11) C4 0.0503(18) 0.0254(14) 0.0448(17) -0.0013(13) 0.0031(14) 0.0091(12) C5 0.0390(16) 0.0295(14) 0.0374(16) 0.0081(12) 0.0026(13) 0.0115(12) C6 0.0459(18) 0.0339(16) 0.0536(19) 0.0105(14) 0.0036(16) 0.0143(14) C7 0.0379(17) 0.0437(18) 0.058(2) 0.0186(16) -0.0021(15) 0.0106(14) C8 0.0338(16) 0.0491(19) 0.0455(18) 0.0148(15) -0.0047(14) 0.0037(14) C9 0.0337(15) 0.0359(16) 0.0390(16) 0.0072(13) 0.0007(13) 0.0021(12) C10 0.0314(14) 0.0311(14) 0.0342(15) 0.0063(12) 0.0039(12) 0.0065(11) C11 0.0299(13) 0.0267(13) 0.0289(13) 0.0028(11) -0.0016(11) 0.0040(11) C12 0.0236(12) 0.0266(12) 0.0288(13) 0.0027(10) -0.0023(10) 0.0003(10) C13 0.0338(14) 0.0257(12) 0.0311(13) -0.0013(11) -0.0045(11) 0.0017(11) C14 0.0453(17) 0.0293(15) 0.0427(17) 0.0010(13) -0.0113(14) -0.0053(13) C15 0.0321(14) 0.0360(16) 0.0464(17) 0.0118(14) -0.0070(13) -0.0046(12) C16 0.0394(18) 0.055(2) 0.068(2) 0.0163(18) -0.0119(17) -0.0165(16) C17 0.0340(18) 0.071(3) 0.086(3) 0.027(2) -0.0032(18) -0.0124(18) C18 0.0349(17) 0.068(3) 0.071(3) 0.030(2) 0.0130(17) 0.0079(16) C19 0.0326(15) 0.0480(19) 0.056(2) 0.0166(16) 0.0062(14) 0.0074(14) C20 0.0293(14) 0.0392(16) 0.0346(15) 0.0123(12) -0.0005(12) 0.0008(12) C21 0.0480(17) 0.0235(13) 0.0364(15) -0.0022(11) -0.0035(13) 0.0062(12) C22 0.059(2) 0.0236(14) 0.0363(15) 0.0001(12) -0.0023(14) -0.0031(13) C23 0.062(2) 0.0309(15) 0.0483(19) -0.0008(14) -0.0011(16) -0.0125(14) C24 0.061(2) 0.0390(18) 0.0461(19) -0.0139(15) -0.0057(16) -0.0012(15) C25 0.065(2) 0.055(2) 0.0338(17) -0.0078(15) -0.0032(16) 0.0008(18) C26 0.0493(19) 0.0435(17) 0.0360(16) -0.0088(14) 0.0012(14) 0.0102(15) C27A 0.064(7) 0.023(6) 0.040(6) -0.011(4) 0.001(4) -0.009(4) C28A 0.066(5) 0.067(5) 0.036(4) 0.001(3) 0.010(3) 0.002(4) C27B 0.077(8) 0.025(6) 0.022(4) -0.008(4) 0.009(4) -0.009(5) C28B 0.146(10) 0.058(5) 0.044(4) 0.014(4) -0.013(5) -0.008(6) C29 0.080(3) 0.088(3) 0.055(2) -0.022(2) -0.008(2) -0.022(3) C30 0.080(4) 0.217(8) 0.063(3) -0.038(4) -0.014(3) -0.002(4) C31 0.057(2) 0.090(3) 0.0351(18) -0.0072(19) 0.0083(16) -0.003(2) C32 0.089(4) 0.149(6) 0.100(4) -0.036(4) 0.039(3) 0.027(4) C33 0.0336(14) 0.0271(13) 0.0349(14) -0.0062(11) -0.0074(11) -0.0003(11) C34 0.0434(17) 0.0315(14) 0.0375(15) -0.0093(12) -0.0135(13) 0.0059(13) C35 0.056(2) 0.0432(18) 0.0470(19) -0.0089(15) -0.0136(16) 0.0221(16) C36 0.048(2) 0.051(2) 0.058(2) -0.0148(17) -0.0010(16) 0.0167(16) C37 0.0493(19) 0.050(2) 0.0419(18) -0.0060(15) 0.0052(15) 0.0019(16) C38 0.0415(16) 0.0342(15) 0.0419(16) -0.0017(13) -0.0006(14) -0.0003(13) C39 0.068(2) 0.0404(17) 0.0370(17) -0.0032(14) -0.0112(16) 0.0123(17) C40 0.097(3) 0.064(3) 0.052(2) 0.011(2) -0.009(2) -0.008(2) C41 0.077(3) 0.101(4) 0.072(3) -0.006(3) 0.011(2) 0.047(3) C42 0.154(5) 0.060(3) 0.093(4) -0.022(3) 0.036(4) 0.033(3) C43 0.060(2) 0.0439(19) 0.050(2) 0.0105(16) 0.0110(17) 0.0100(16) C44 0.095(4) 0.102(4) 0.085(3) 0.032(3) -0.028(3) 0.024(3) C45 0.0260(12) 0.0280(13) 0.0278(13) 0.0001(10) 0.0001(10) 0.0040(10) C46 0.0250(12) 0.0232(12) 0.0288(13) 0.0007(10) -0.0011(10) 0.0051(10) C47 0.0275(13) 0.0346(15) 0.0294(14) 0.0007(11) 0.0024(11) 0.0028(11) C48 0.0252(13) 0.0506(18) 0.0374(15) 0.0063(13) 0.0028(12) 0.0062(13) C49 0.0329(15) 0.0481(17) 0.0308(15) 0.0030(13) -0.0024(12) 0.0143(13) C50 0.0381(17) 0.060(2) 0.0493(19) 0.0087(16) -0.0031(15) 0.0232(16) C51 0.053(2) 0.061(2) 0.059(2) 0.0156(19) -0.0103(18) 0.0308(18) C52 0.073(3) 0.051(2) 0.050(2) 0.0187(17) -0.0034(18) 0.0199(19) C53 0.0449(18) 0.0443(18) 0.0394(17) 0.0113(14) 0.0013(14) 0.0113(15) C54 0.0356(15) 0.0302(14) 0.0290(14) 0.0033(11) 0.0003(11) 0.0101(11) C55 0.0321(13) 0.0274(13) 0.0249(12) 0.0045(10) -0.0001(11) -0.0005(11) C56 0.0315(13) 0.0265(13) 0.0230(12) 0.0012(10) -0.0023(10) 0.0014(10) C57 0.0290(14) 0.0397(16) 0.0335(14) 0.0002(12) 0.0023(12) -0.0006(12) C58 0.0323(15) 0.0512(19) 0.0485(19) 0.0054(15) 0.0079(14) -0.0074(14) C59 0.0413(17) 0.0352(16) 0.0491(18) 0.0066(14) -0.0011(14) -0.0107(13) C60 0.054(2) 0.045(2) 0.079(3) 0.0084(19) -0.0032(19) -0.0214(17) C61 0.086(3) 0.0323(18) 0.089(3) -0.002(2) -0.008(3) -0.0163(19) C62 0.089(3) 0.0304(18) 0.069(3) -0.0077(17) -0.004(2) 0.0026(18) C63 0.0547(19) 0.0277(14) 0.0518(19) -0.0012(13) 0.0014(16) 0.0036(14) C64 0.0426(16) 0.0266(13) 0.0350(15) 0.0044(11) -0.0030(13) -0.0044(12) C65 0.0208(12) 0.0366(15) 0.0349(14) 0.0078(12) -0.0006(10) 0.0010(11) C66 0.0252(13) 0.0435(16) 0.0355(15) 0.0062(13) 0.0009(11) -0.0057(11) C67 0.0283(14) 0.0402(16) 0.0453(17) 0.0000(13) -0.0017(13) -0.0091(12) C68 0.0284(14) 0.0357(15) 0.0461(17) 0.0066(13) -0.0021(12) -0.0013(12) C69 0.0415(16) 0.0422(17) 0.0345(16) 0.0094(13) -0.0028(13) -0.0017(13) C70 0.0320(14) 0.0383(16) 0.0362(15) 0.0068(13) 0.0023(12) -0.0036(12) C71 0.058(2) 0.060(2) 0.0379(17) 0.0062(16) -0.0038(16) -0.0191(18) C72 0.102(4) 0.174(7) 0.068(3) 0.032(4) -0.038(3) -0.037(4) C73 0.053(2) 0.0394(17) 0.054(2) 0.0102(15) -0.0068(17) -0.0042(16) C74 0.067(3) 0.062(3) 0.100(3) 0.036(3) 0.026(2) -0.003(2) C75 0.056(2) 0.0432(19) 0.0388(17) 0.0012(15) -0.0030(15) -0.0070(16) C76 0.115(4) 0.117(5) 0.095(4) -0.066(4) 0.036(3) -0.028(4) C77 0.0250(14) 0.0514(19) 0.0436(17) -0.0049(14) 0.0080(13) 0.0001(13) C78 0.0325(16) 0.0478(19) 0.0509(19) 0.0005(15) 0.0081(14) 0.0008(13) C79 0.044(2) 0.074(3) 0.074(3) -0.005(2) 0.0082(19) 0.0203(19) C80 0.056(2) 0.110(4) 0.075(3) -0.038(3) 0.006(2) 0.026(3) C81 0.053(2) 0.132(4) 0.055(2) -0.038(3) -0.0077(19) 0.034(3) C82 0.0353(18) 0.094(3) 0.048(2) -0.013(2) 0.0005(15) 0.0156(19) C83 0.0423(17) 0.058(2) 0.0441(18) 0.0135(16) 0.0078(14) 0.0046(15) C84 0.072(3) 0.095(3) 0.048(2) 0.019(2) -0.015(2) -0.028(2) C85A 0.068(6) 0.063(6) 0.068(8) -0.016(5) 0.001(5) 0.036(5) C86A 0.124(8) 0.054(6) 0.103(7) -0.006(6) 0.020(6) 0.020(6) C85B 0.135(16) 0.075(17) 0.090(14) 0.012(12) 0.037(11) 0.042(15) C86B 0.070(9) 0.146(15) 0.076(10) -0.033(9) 0.025(7) 0.025(9) C87 0.051(2) 0.122(4) 0.053(2) -0.008(2) -0.0086(19) 0.037(3) C88 0.094(4) 0.156(6) 0.094(4) 0.050(4) 0.020(3) 0.051(4) C89 0.158(7) 0.131(6) 0.069(4) -0.003(3) -0.017(4) -0.094(6) C90 0.200(9) 0.129(6) 0.124(6) -0.045(5) 0.036(6) -0.085(6) N1 0.0248(11) 0.0225(10) 0.0365(12) 0.0009(9) 0.0003(9) 0.0007(8) N2 0.159(7) 0.212(8) 0.139(6) -0.003(5) -0.027(5) -0.112(7) O1 0.0323(10) 0.0242(9) 0.0293(10) 0.0019(7) 0.0010(8) 0.0104(7) O2 0.0267(9) 0.0256(9) 0.0288(9) -0.0014(7) 0.0036(8) 0.0012(7) O3 0.0342(11) 0.0308(10) 0.0409(11) 0.0027(9) 0.0031(9) -0.0098(8) O4 0.0240(9) 0.0252(9) 0.0267(9) 0.0024(7) -0.0023(7) 0.0037(7) O5 0.0316(10) 0.0262(9) 0.0279(9) -0.0037(7) 0.0012(8) 0.0021(8) O6 0.0324(10) 0.0310(10) 0.0443(12) -0.0070(9) -0.0037(9) -0.0031(8) O7 0.0488(13) 0.0364(13) 0.089(2) -0.0114(13) -0.0144(13) -0.0066(10) P1 0.0245(3) 0.0211(3) 0.0302(3) -0.0001(3) 0.0013(3) 0.0013(2) P2 0.0238(3) 0.0212(3) 0.0309(3) -0.0016(3) -0.0009(3) 0.0017(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1.00 1.00 0.00 0.1390 -1.00 -1.00 0.00 0.0800 -1.00 1.00 0.00 0.0800 1.00 -1.00 0.00 0.1020 0.00 0.00 -1.00 0.1400 0.00 0.00 1.00 0.1900 1.00 1.00 3.00 0.1610 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C10 117.8(3) y C2 C1 C11 121.6(2) y C10 C1 C11 120.6(3) y C1 C2 O1 118.0(2) y C1 C2 C3 124.6(2) y O1 C2 C3 117.3(2) y C4 C3 C2 116.1(3) y C4 C3 C21 120.9(3) y C2 C3 C21 122.9(2) y C3 C4 C5 123.0(3) y C10 C5 C4 119.1(2) y C10 C5 C6 119.5(3) y C4 C5 C6 121.4(3) y C7 C6 C5 120.4(3) y C6 C7 C8 120.4(3) y C9 C8 C7 120.7(3) y C8 C9 C10 121.2(3) y C9 C10 C5 117.5(3) y C9 C10 C1 123.4(3) y C5 C10 C1 118.9(3) y C12 C11 C20 117.1(3) y C12 C11 C1 121.2(2) y C20 C11 C1 121.7(2) y C11 C12 O2 119.0(2) y C11 C12 C13 123.4(2) y O2 C12 C13 117.2(2) y C14 C13 C12 117.5(3) y C14 C13 C33 120.5(3) y C12 C13 C33 122.0(2) y C13 C14 C15 122.4(3) y C20 C15 C14 119.1(3) y C20 C15 C16 118.9(3) y C14 C15 C16 122.0(3) y C17 C16 C15 120.5(4) y C16 C17 C18 120.7(3) y C19 C18 C17 121.1(4) y C18 C19 C20 120.0(4) y C15 C20 C19 118.7(3) y C15 C20 C11 119.2(3) y C19 C20 C11 122.1(3) y C26 C21 C22 120.4(3) y C26 C21 C3 120.7(3) y C22 C21 C3 118.9(3) y C23 C22 C21 118.9(3) y C23 C22 C27A 121.1(7) y C21 C22 C27A 119.1(7) y C23 C22 C27B 118.4(7) y C21 C22 C27B 122.2(7) y C22 C23 C24 121.9(3) y C25 C24 C23 117.3(3) y C25 C24 C29 121.3(3) y C23 C24 C29 121.4(4) y C24 C25 C26 122.8(3) y C21 C26 C25 118.7(3) y C21 C26 C31 122.3(3) y C25 C26 C31 119.0(3) y C22 C27A C28A 116.7(12) y C28B C27B C22 110.6(7) y C30 C29 C24 116.3(4) y C26 C31 C32 112.0(4) y C34 C33 C38 119.5(3) y C34 C33 C13 121.1(3) y C38 C33 C13 119.3(3) y C35 C34 C33 119.5(3) y C35 C34 C39 118.0(3) y C33 C34 C39 122.5(3) y C36 C35 C34 121.6(3) y C37 C36 C35 118.2(3) y C37 C36 C41 121.6(4) y C35 C36 C41 120.0(4) y C36 C37 C38 122.4(3) y C37 C38 C33 118.9(3) y C37 C38 C43 119.0(3) y C33 C38 C43 122.0(3) y C34 C39 C40 113.3(3) y C42 C41 C36 112.2(4) y C38 C43 C44 113.1(3) y C46 C45 C54 117.6(2) y C46 C45 C55 121.1(2) y C54 C45 C55 121.3(2) y C45 C46 O4 118.0(2) y C45 C46 C47 124.6(2) y O4 C46 C47 117.3(2) y C48 C47 C46 116.8(3) y C48 C47 C65 122.8(2) y C46 C47 C65 120.3(2) y C47 C48 C49 122.3(3) y C48 C49 C50 121.2(3) y C48 C49 C54 119.4(2) y C50 C49 C54 119.4(3) y C51 C50 C49 121.2(3) y C50 C51 C52 119.9(3) y C53 C52 C51 120.5(3) y C52 C53 C54 121.2(3) y C53 C54 C49 117.6(3) y C53 C54 C45 123.5(3) y C49 C54 C45 118.9(2) y C56 C55 C64 117.4(3) y C56 C55 C45 121.4(2) y C64 C55 C45 121.1(2) y C55 C56 O5 120.5(2) y C55 C56 C57 123.1(3) y O5 C56 C57 116.1(2) y C58 C57 C56 117.3(3) y C58 C57 C77 121.6(3) y C56 C57 C77 120.8(3) y C57 C58 C59 121.9(3) y C58 C59 C64 119.8(3) y C58 C59 C60 121.7(3) y C64 C59 C60 118.6(3) y C61 C60 C59 121.1(4) y C60 C61 C62 119.8(3) y C63 C62 C61 121.6(4) y C62 C63 C64 120.2(3) y C59 C64 C63 118.6(3) y C59 C64 C55 119.1(3) y C63 C64 C55 122.3(3) y C70 C65 C66 120.8(3) y C70 C65 C47 120.1(3) y C66 C65 C47 119.0(2) y C67 C66 C65 118.6(3) y C67 C66 C71 118.6(3) y C65 C66 C71 122.9(3) y C68 C67 C66 122.2(3) y C69 C68 C67 118.0(3) y C69 C68 C73 120.7(3) y C67 C68 C73 121.3(3) y C68 C69 C70 122.4(3) y C65 C70 C69 118.0(3) y C65 C70 C75 123.0(3) y C69 C70 C75 119.0(3) y C72 C71 C66 115.8(3) y C74 C73 C68 112.0(3) y C76 C75 C70 113.6(3) y C78 C77 C82 119.8(3) y C78 C77 C57 120.9(3) y C82 C77 C57 119.2(3) y C79 C78 C77 119.2(3) y C79 C78 C83 118.7(3) y C77 C78 C83 122.0(3) y C78 C79 C80 121.9(4) y C81 C80 C79 117.3(4) y C81 C80 C85A 115.7(5) y C79 C80 C85A 126.3(5) y C81 C80 C85B 132.4(9) y C79 C80 C85B 109.3(9) y C80 C81 C82 122.9(4) y C81 C82 C77 118.6(4) y C81 C82 C87 117.9(4) y C77 C82 C87 123.4(3) y C78 C83 C84 111.3(3) y C86A C85A C80 108.1(9) y C86B C85B C80 99.3(15) y C88 C87 C82 111.1(3) y N2 C89 C90 178.2(8) y P2 N1 P1 132.57(15) y C2 O1 P1 120.75(16) y C12 O2 P1 120.55(16) y C46 O4 P2 118.91(16) y C56 O5 P2 124.19(16) y O3 P1 N1 119.91(12) y O3 P1 O1 111.12(11) y N1 P1 O1 104.52(11) y O3 P1 O2 103.62(11) y N1 P1 O2 112.92(11) y O1 P1 O2 103.76(10) y O6 P2 N1 119.90(12) y O6 P2 O4 112.33(11) y N1 P2 O4 104.85(11) y O6 P2 O5 103.13(11) y N1 P2 O5 112.31(11) y O4 P2 O5 103.26(10) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.376(4) y C1 C10 1.442(4) y C1 C11 1.483(4) y C2 O1 1.399(3) y C2 C3 1.416(4) y C3 C4 1.372(4) y C3 C21 1.485(4) y C4 C5 1.418(4) y C5 C10 1.414(4) y C5 C6 1.422(4) y C6 C7 1.362(5) y C7 C8 1.383(5) y C8 C9 1.371(4) y C9 C10 1.413(4) y C11 C12 1.388(4) y C11 C20 1.439(4) y C12 O2 1.402(3) y C12 C13 1.411(4) y C13 C14 1.362(4) y C13 C33 1.502(4) y C14 C15 1.416(5) y C15 C20 1.414(4) y C15 C16 1.427(4) y C16 C17 1.351(6) y C17 C18 1.388(6) y C18 C19 1.371(5) y C19 C20 1.421(4) y C21 C26 1.386(4) y C21 C22 1.406(4) y C22 C23 1.392(5) y C22 C27A 1.455(17) y C22 C27B 1.594(14) y C23 C24 1.404(5) y C24 C25 1.374(5) y C24 C29 1.501(5) y C25 C26 1.403(5) y C26 C31 1.511(5) y C27A C28A 1.470(17) y C27B C28B 1.511(15) y C29 C30 1.414(7) y C31 C32 1.540(7) y C33 C34 1.393(4) y C33 C38 1.408(4) y C34 C35 1.390(4) y C34 C39 1.513(5) y C35 C36 1.388(5) y C36 C37 1.371(5) y C36 C41 1.520(5) y C37 C38 1.386(4) y C38 C43 1.509(4) y C39 C40 1.521(5) y C41 C42 1.516(7) y C43 C44 1.510(6) y C45 C46 1.368(4) y C45 C54 1.444(4) y C45 C55 1.499(4) y C46 O4 1.391(3) y C46 C47 1.421(4) y C47 C48 1.365(4) y C47 C65 1.500(4) y C48 C49 1.416(4) y C49 C50 1.417(4) y C49 C54 1.422(4) y C50 C51 1.359(5) y C51 C52 1.404(6) y C52 C53 1.375(5) y C53 C54 1.420(4) y C55 C56 1.383(4) y C55 C64 1.429(4) y C56 O5 1.396(3) y C56 C57 1.422(4) y C57 C58 1.370(4) y C57 C77 1.500(4) y C58 C59 1.404(5) y C59 C64 1.416(4) y C59 C60 1.428(5) y C60 C61 1.353(6) y C61 C62 1.391(6) y C62 C63 1.363(5) y C63 C64 1.418(4) y C65 C70 1.397(4) y C65 C66 1.400(4) y C66 C67 1.390(4) y C66 C71 1.522(4) y C67 C68 1.383(4) y C68 C69 1.381(4) y C68 C73 1.519(4) y C69 C70 1.401(4) y C70 C75 1.504(4) y C71 C72 1.471(6) y C73 C74 1.508(6) y C75 C76 1.489(6) y C77 C78 1.398(5) y C77 C82 1.403(5) y C78 C79 1.379(5) y C78 C83 1.513(5) y C79 C80 1.404(6) y C80 C81 1.372(7) y C80 C85A 1.511(10) y C80 C85B 1.68(2) y C81 C82 1.384(5) y C82 C87 1.548(6) y C83 C84 1.514(5) y C85A C86A 1.472(14) y C85B C86B 1.50(2) y C87 C88 1.531(7) y C89 N2 1.148(11) y C89 C90 1.424(11) y N1 P2 1.560(2) y N1 P1 1.562(2) y O1 P1 1.5977(19) y O2 P1 1.5984(19) y O3 P1 1.4959(19) y O4 P2 1.5938(18) y O5 P2 1.6015(19) y O6 P2 1.487(2) y