#------------------------------------------------------------------------------ #$Date: 2015-04-04 16:59:54 +0300 (Sat, 04 Apr 2015) $ #$Revision: 134758 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/26/4512636.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_4512636 loop_ _publ_author_name 'Ardila-Fierro, Karen J.' 'Andr\'e, V\^ania' 'Tan, Davin' 'Duarte, M. Teresa' 'Lancaster, Robert W.' 'Karamertzanis, Panagiotis G.' 'Fri\ 2\s(I)' _[local]_cod_data_source_file cg501865h_si_002.cif _[local]_cod_data_source_block (bes)(dmn) _cod_depositor_comments 'Adding full bibliography for 4512633--4512636.cif.' _cod_database_code 4512636 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL DT80_0m_a.res in P2(1)2(1)2(1) CELL 0.71073 7.4099 15.8244 19.9836 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0009 0.0012 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O UNIT 120 144 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H LIST 6 L.S. 10 TEMP -173.00 WGHT 0.049000 0.460700 FVAR 0.49293 C1 1 0.739542 0.512073 0.125576 11.00000 0.01392 0.01757 = 0.01408 -0.00022 -0.00132 0.00367 AFIX 43 H1 2 0.823126 0.471289 0.141588 11.00000 -1.20000 AFIX 0 C2 1 0.790629 0.564509 0.073069 11.00000 0.01242 0.02038 = 0.01411 -0.00001 0.00174 0.00107 AFIX 43 H2 2 0.906878 0.559206 0.053466 11.00000 -1.20000 AFIX 0 C3 1 0.669868 0.624738 0.049578 11.00000 0.01688 0.01419 = 0.01115 -0.00132 -0.00053 -0.00240 C4 1 0.499434 0.630370 0.078001 11.00000 0.01457 0.01519 = 0.01335 -0.00031 -0.00180 0.00169 AFIX 43 H4 2 0.416253 0.670893 0.061299 11.00000 -1.20000 AFIX 0 C5 1 0.447674 0.577584 0.130744 11.00000 0.01163 0.01530 = 0.01294 -0.00148 -0.00141 -0.00100 C6 1 0.261184 0.590241 0.160309 11.00000 0.01190 0.02016 = 0.01759 0.00419 0.00103 0.00282 AFIX 23 H6A 2 0.172919 0.596183 0.123418 11.00000 -1.20000 H6B 2 0.260096 0.643480 0.186325 11.00000 -1.20000 AFIX 0 C7 1 0.202049 0.517801 0.205728 11.00000 0.00968 0.02214 = 0.01744 0.00373 -0.00062 0.00033 AFIX 23 H7A 2 0.168231 0.468246 0.178212 11.00000 -1.20000 H7B 2 0.095096 0.535163 0.232044 11.00000 -1.20000 AFIX 0 C8 1 0.355945 0.494013 0.253017 11.00000 0.01102 0.01590 = 0.01188 0.00152 -0.00030 0.00014 AFIX 13 H8 2 0.397861 0.546388 0.276307 11.00000 -1.20000 AFIX 0 C9 1 0.514816 0.457836 0.212531 11.00000 0.01253 0.01418 = 0.01185 0.00062 0.00031 0.00070 AFIX 13 H9 2 0.469885 0.404826 0.190980 11.00000 -1.20000 AFIX 0 C10 1 0.569232 0.517231 0.155711 11.00000 0.01316 0.01331 = 0.01160 -0.00096 -0.00056 -0.00043 C11 1 0.672394 0.431730 0.258463 11.00000 0.01367 0.02220 = 0.01503 0.00432 0.00156 0.00494 AFIX 23 H11A 2 0.726232 0.483051 0.278567 11.00000 -1.20000 H11B 2 0.766618 0.403706 0.231239 11.00000 -1.20000 AFIX 0 C12 1 0.612554 0.371363 0.314903 11.00000 0.01560 0.01815 = 0.01495 0.00379 0.00102 0.00422 AFIX 23 H12A 2 0.574910 0.316694 0.295273 11.00000 -1.20000 H12B 2 0.715673 0.360576 0.345224 11.00000 -1.20000 AFIX 0 C13 1 0.455734 0.408876 0.355000 11.00000 0.01150 0.01452 = 0.01234 0.00120 -0.00087 -0.00014 C14 1 0.301525 0.429839 0.305579 11.00000 0.01202 0.01877 = 0.01317 0.00333 -0.00074 -0.00095 AFIX 13 H14 2 0.273285 0.376304 0.281139 11.00000 -1.20000 AFIX 0 C15 1 0.138526 0.448518 0.350610 11.00000 0.01485 0.03837 = 0.02170 0.01229 0.00446 0.00679 AFIX 23 H15A 2 0.023895 0.435804 0.327238 11.00000 -1.20000 H15B 2 0.137700 0.508382 0.364998 11.00000 -1.20000 AFIX 0 C16 1 0.166758 0.388638 0.411081 11.00000 0.01605 0.04248 = 0.02166 0.01473 0.00269 0.00282 AFIX 23 H16A 2 0.163996 0.420824 0.453550 11.00000 -1.20000 H16B 2 0.071102 0.344995 0.412428 11.00000 -1.20000 AFIX 0 C17 1 0.353447 0.347482 0.400686 11.00000 0.01566 0.02042 = 0.01211 0.00321 -0.00348 -0.00253 AFIX 13 H17 2 0.337702 0.292361 0.376920 11.00000 -1.20000 AFIX 0 C18 1 0.520310 0.485921 0.395371 11.00000 0.02678 0.01893 = 0.01531 -0.00125 -0.00174 -0.00358 AFIX 137 H18A 2 0.564246 0.529575 0.364637 11.00000 -1.50000 H18B 2 0.618148 0.468836 0.425468 11.00000 -1.50000 H18C 2 0.419677 0.508436 0.421728 11.00000 -1.50000 AFIX 0 C19 1 0.715729 0.830257 0.424777 11.00000 0.03322 0.01744 = 0.02046 0.00364 -0.00640 -0.00165 C20 1 0.540488 0.825477 0.448634 11.00000 0.03943 0.01980 = 0.01910 0.00476 0.00002 0.00254 C21 1 0.413009 0.773957 0.414751 11.00000 0.02730 0.02517 = 0.02919 0.00911 0.00194 0.00117 AFIX 43 H21 2 0.293317 0.770373 0.431550 11.00000 -1.20000 AFIX 0 C22 1 0.457822 0.729535 0.358791 11.00000 0.02278 0.02023 = 0.03046 0.00425 -0.00634 -0.00464 AFIX 43 H22 2 0.369370 0.695657 0.337238 11.00000 -1.20000 AFIX 0 C23 1 0.635114 0.733376 0.332424 11.00000 0.02371 0.01374 = 0.02400 0.00359 -0.00568 -0.00057 C24 1 0.683291 0.690425 0.273000 11.00000 0.02674 0.01552 = 0.02579 0.00004 -0.00678 -0.00230 AFIX 43 H24 2 0.595271 0.657158 0.250621 11.00000 -1.20000 AFIX 0 C25 1 0.854101 0.695672 0.246923 11.00000 0.03358 0.01902 = 0.02588 -0.00222 -0.00093 0.00567 AFIX 43 H25 2 0.883948 0.666606 0.206827 11.00000 -1.20000 AFIX 0 C26 1 0.984742 0.744676 0.280305 11.00000 0.02239 0.02530 = 0.03547 0.00371 0.00061 0.00327 AFIX 43 H26 2 1.103523 0.748328 0.262650 11.00000 -1.20000 AFIX 0 C27 1 0.942519 0.787061 0.337851 11.00000 0.02280 0.02016 = 0.03125 0.00209 -0.00935 -0.00296 AFIX 43 H27 2 1.033252 0.819457 0.359530 11.00000 -1.20000 AFIX 0 C28 1 0.766025 0.783969 0.366218 11.00000 0.02647 0.01447 = 0.02130 0.00463 -0.00797 0.00012 C29 1 0.851022 0.886061 0.459870 11.00000 0.04431 0.03170 = 0.02321 -0.00293 -0.00852 -0.00713 AFIX 137 H29A 2 0.840497 0.943953 0.442894 11.00000 -1.50000 H29B 2 0.973188 0.864886 0.451398 11.00000 -1.50000 H29C 2 0.827254 0.885590 0.508110 11.00000 -1.50000 AFIX 0 C30 1 0.477060 0.874915 0.508817 11.00000 0.05489 0.03394 = 0.02271 -0.00014 0.00443 0.00732 AFIX 137 H30A 2 0.553950 0.861653 0.547311 11.00000 -1.50000 H30B 2 0.351902 0.859647 0.519066 11.00000 -1.50000 H30C 2 0.484154 0.935536 0.499139 11.00000 -1.50000 AFIX 0 O1 3 0.711340 0.679769 -0.001462 11.00000 0.01501 0.01835 = 0.01489 0.00322 0.00366 0.00125 AFIX 147 H1O 2 0.819016 0.672469 -0.013269 11.00000 -1.50000 AFIX 0 O2 3 0.444213 0.332823 0.463564 11.00000 0.01684 0.01893 = 0.01294 0.00425 -0.00271 -0.00324 AFIX 147 H2O 2 0.400101 0.289925 0.482149 11.00000 -1.50000 AFIX 0 HKLF 4 REM DT80_0m_a.res in P2(1)2(1)2(1) REM R1 = 0.0371 for 5267 Fo > 4sig(Fo) and 0.0414 for all 5685 data REM 294 parameters refined using 0 restraints END WGHT 0.0489 0.4634 REM Highest difference peak 0.252, deepest hole -0.258, 1-sigma level 0.039 Q1 1 0.3556 0.5866 0.1463 11.00000 0.05 0.25 Q2 1 0.9361 0.9177 0.4236 11.00000 0.05 0.23 Q3 1 0.3181 0.4607 0.2776 11.00000 0.05 0.22 Q4 1 0.5378 0.3955 0.3323 11.00000 0.05 0.22 Q5 1 0.7435 0.8028 0.3980 11.00000 0.05 0.22 Q6 1 0.5864 0.4422 0.2374 11.00000 0.05 0.22 Q7 1 0.5393 0.4893 0.1803 11.00000 0.05 0.22 Q8 1 0.7145 0.5800 0.0502 11.00000 0.05 0.22 Q9 1 0.3821 0.4208 0.3329 11.00000 0.05 0.22 Q10 1 0.6272 0.4023 0.2829 11.00000 0.05 0.22 Q11 1 0.2808 0.5110 0.2329 11.00000 0.05 0.21 Q12 1 0.6583 0.7331 0.2926 11.00000 0.05 0.21 Q13 1 0.4421 0.4774 0.2363 11.00000 0.05 0.21 Q14 1 0.6527 0.5262 0.1438 11.00000 0.05 0.21 Q15 1 0.9186 0.8563 0.4872 11.00000 0.05 0.21 Q16 1 0.6391 0.5084 0.1340 11.00000 0.05 0.21 Q17 1 0.4139 0.3772 0.3779 11.00000 0.05 0.20 Q18 1 0.5911 0.6361 0.0711 11.00000 0.05 0.20 Q19 1 0.4967 0.5414 0.1391 11.00000 0.05 0.20 Q20 1 0.4811 0.5975 0.1025 11.00000 0.05 0.20 ; _shelx_res_checksum 62589 _shelx_hkl_file ; 1 0 0 -0.20 0.20 1 0 0 0.20 0.20 1 0 0 0.20 0.20 1 0 0 0.10 0.20 2 0 0 0.30 0.50 2 0 0 0.50 0.40 2 0 0 0.60 0.50 3 0 0 -0.10 0.50 3 0 0 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44.90 2.30 2 4 0 44.90 1.40 -2 4 0 45.10 1.10 -3 4 0 16.50 1.80 3 -4 0 19.10 1.90 3 4 0 17.30 1.80 3 4 0 22.00 2.10 3 4 0 20.70 1.30 -3 4 0 17.80 0.90 -3 -4 0 19.90 1.90 3 -4 0 17.10 1.70 -4 4 0 11.80 1.80 4 -4 0 13.00 1.70 -4 4 0 12.90 1.00 4 4 0 13.20 1.40 4 4 0 9.20 1.50 -4 -4 0 9.50 1.50 4 -4 0 11.10 1.70 4 4 0 9.70 1.60 -5 4 0 493.85 13.30 5 -4 0 503.65 13.50 5 4 0 484.35 13.20 5 4 0 477.05 12.90 5 -4 0 480.95 12.70 -5 -4 0 497.45 12.70 5 4 0 498.55 12.10 -6 -4 0 70.59 4.00 -6 4 0 52.19 3.80 6 -4 0 59.79 4.20 6 -4 0 64.99 3.90 6 4 0 60.49 4.00 6 4 0 61.09 3.70 6 4 0 58.79 4.10 7 4 0 33.00 3.70 7 4 0 36.30 3.90 -7 -4 0 36.90 3.70 7 -4 0 41.50 4.40 -7 4 0 33.50 3.80 -8 -4 0 6.30 2.00 8 -4 0 4.90 2.10 8 4 0 4.30 1.80 -8 4 0 6.30 2.20 -9 4 0 24.50 4.10 9 -4 0 28.10 4.30 0 5 0 -0.30 0.40 0 -5 0 -0.40 0.30 0 -5 0 0.40 0.50 0 5 0 -0.10 0.50 -1 5 0 478.35 9.50 -1 -5 0 460.85 10.70 1 -5 0 468.95 10.40 -1 5 0 466.35 10.90 1 5 0 461.95 10.70 1 -5 0 454.15 10.70 1 5 0 470.85 10.70 -2 -5 0 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2 144.99 4.40 -2 2 -2 146.19 4.50 2 -2 -2 138.59 4.30 2 2 2 146.89 4.40 -2 -2 2 152.68 4.00 2 -2 -2 149.49 3.50 2 -2 -2 143.89 4.40 3 2 -2 816.62 16.90 3 -2 2 797.32 17.50 3 -2 2 783.22 16.50 -3 -2 -2 768.52 16.40 -3 2 2 780.32 17.00 3 2 -2 790.82 17.30 3 2 -2 797.42 16.70 3 2 -2 787.12 17.20 3 -2 -2 813.62 16.20 3 -2 -2 784.82 17.20 -3 2 -2 790.82 17.50 3 2 2 768.02 17.30 -3 2 -2 779.32 16.40 3 2 2 767.02 17.40 3 2 2 779.62 16.70 3 -2 -2 787.42 17.40 4 2 -2 81.09 3.70 4 2 -2 79.19 3.70 4 2 -2 74.09 3.30 4 -2 2 85.69 3.30 4 -2 2 82.39 3.80 4 2 -2 76.99 3.50 -4 -2 -2 81.59 3.80 -4 2 2 79.79 3.60 4 -2 -2 82.09 3.70 4 -2 -2 86.09 3.90 4 2 2 80.19 3.70 4 2 2 76.99 3.40 -4 2 -2 89.39 4.10 4 2 2 85.49 4.00 -4 2 -2 84.69 3.20 4 -2 -2 79.09 3.00 4 2 2 90.79 3.40 5 -2 2 49.50 2.80 5 2 -2 56.29 3.10 -5 -2 -2 51.09 3.30 5 2 -2 53.69 3.20 5 2 -2 44.60 3.00 -5 2 2 47.10 3.00 5 -2 2 43.70 3.10 5 2 -2 54.89 3.10 5 2 2 49.90 3.40 5 2 2 48.90 2.90 -5 2 -2 51.29 2.80 5 -2 -2 49.80 3.10 5 2 2 50.19 2.80 5 -2 -2 55.69 3.40 -5 2 -2 49.30 3.40 5 -2 -2 52.29 2.70 -6 -2 -2 69.49 3.70 6 -2 2 72.19 4.30 6 2 -2 72.89 4.10 6 2 -2 71.59 4.20 6 2 -2 72.29 4.10 -6 2 2 68.39 4.10 6 2 -2 69.09 3.90 -6 -2 -2 67.29 4.00 6 -2 -2 67.79 4.20 -6 2 -2 62.39 4.20 6 2 2 66.69 4.20 -6 2 -2 67.69 3.60 6 2 2 74.39 4.00 6 2 2 76.59 4.50 6 -2 -2 66.69 4.10 7 2 -2 56.59 4.00 -7 2 2 48.70 3.80 7 2 -2 54.59 3.90 -7 -2 -2 52.29 3.80 7 2 -2 44.90 3.60 7 2 -2 59.39 4.10 7 -2 2 46.90 4.50 -7 2 -2 55.59 4.40 7 -2 -2 53.89 3.90 7 -2 -2 52.89 4.10 7 2 2 49.80 3.60 7 2 2 51.59 4.10 -8 -2 -2 18.90 2.90 -8 2 2 9.30 2.30 8 -2 2 17.10 3.10 8 -2 -2 14.60 2.90 -8 2 -2 14.90 3.10 8 2 2 19.70 3.40 -9 -2 -2 2.60 2.00 9 -2 2 8.90 2.60 9 -2 -2 1.10 1.80 9 2 2 8.70 2.80 -9 2 -2 9.40 2.70 0 3 -2 21.90 1.30 0 3 -2 23.80 1.30 0 3 2 24.20 1.10 0 -3 -2 23.60 1.30 0 -3 2 22.00 1.10 0 -3 2 21.00 1.30 0 3 2 22.40 1.30 0 -3 -2 24.90 1.20 1 3 -2 2005.00 38.50 -1 -3 -2 1991.10 38.60 -1 3 2 1994.40 38.80 1 -3 2 1944.91 38.70 1 -3 2 1965.20 38.50 1 3 -2 2038.00 39.00 1 3 2 1970.10 38.90 -1 -3 2 2051.49 39.50 -1 3 -2 1971.00 38.90 1 -3 -2 2039.60 39.00 1 3 2 2026.20 38.50 1 -3 -2 1992.60 38.70 1 -3 -2 1978.10 38.20 -1 -3 2 2010.20 39.00 -1 3 -2 1983.70 38.20 1 3 2 1970.90 39.00 2 3 -2 111.49 3.40 2 -3 2 121.19 3.50 -2 -3 -2 124.79 3.50 2 3 -2 111.49 3.90 2 -3 2 118.79 3.90 -2 3 2 119.49 3.80 2 3 2 118.19 3.90 2 3 2 113.69 3.90 -2 -3 2 114.39 3.20 2 -3 -2 120.99 4.00 2 3 2 117.69 3.10 -2 3 -2 120.59 3.10 -2 -3 2 118.69 3.90 2 -3 -2 115.49 2.70 2 -3 -2 116.89 3.90 3 -3 2 392.76 10.00 3 -3 2 386.06 9.20 3 3 -2 395.06 9.40 3 3 -2 392.76 10.00 -3 3 2 397.86 9.70 3 3 -2 390.66 9.90 -3 -3 -2 382.66 9.20 -3 3 -2 388.06 10.10 3 3 2 401.26 9.10 -3 3 -2 397.16 8.80 3 3 2 402.56 10.10 -3 -3 2 398.86 9.10 3 -3 -2 398.56 8.40 3 -3 -2 398.56 9.90 3 -3 -2 398.66 10.10 3 3 2 388.56 10.00 -4 -3 -2 71.89 3.10 4 -3 2 68.69 3.60 4 3 -2 68.89 3.20 -4 3 2 77.39 3.50 4 3 -2 65.79 3.50 4 3 -2 71.89 3.10 4 3 -2 75.79 3.60 4 -3 2 70.29 3.10 -4 3 -2 77.69 3.80 4 3 2 75.29 3.70 -4 3 -2 73.19 2.90 4 -3 -2 77.39 3.60 4 -3 -2 69.59 2.60 4 -3 -2 80.09 3.80 4 3 2 69.59 3.00 4 3 2 71.09 3.60 5 -3 2 58.09 3.10 -5 -3 -2 56.59 3.60 5 -3 2 56.49 3.60 -5 -3 -2 63.49 3.20 -5 3 2 63.79 3.60 5 3 -2 67.99 3.80 5 3 -2 59.99 3.40 5 3 -2 70.19 3.40 5 3 -2 69.19 3.70 5 -3 -2 61.69 3.80 -5 3 -2 67.29 3.90 5 -3 -2 67.79 3.70 5 3 2 61.79 3.20 5 3 2 59.09 3.70 5 3 2 57.39 3.60 -5 3 -2 70.79 3.10 6 3 -2 110.49 5.10 6 -3 2 96.99 5.20 -6 -3 -2 94.09 4.40 -6 3 2 98.79 5.00 6 3 -2 104.09 4.80 6 3 -2 103.39 5.20 -6 -3 -2 101.49 5.20 6 3 -2 103.79 5.10 6 3 2 105.29 4.70 6 -3 -2 99.79 5.00 -6 3 -2 103.19 5.40 6 3 2 96.49 5.30 6 -3 -2 98.09 5.20 -7 3 2 10.00 2.20 7 3 -2 8.50 2.00 7 3 -2 5.20 1.70 -7 -3 -2 8.30 2.10 7 -3 2 6.50 2.10 7 3 -2 5.20 1.90 7 3 -2 7.40 1.90 7 -3 -2 6.80 1.90 7 -3 -2 8.90 2.30 7 3 2 8.70 2.10 -7 3 -2 6.20 2.10 8 -3 2 10.80 2.50 -8 3 2 10.60 2.50 -8 -3 -2 11.00 2.60 8 -3 -2 9.80 2.50 -8 3 -2 10.30 2.70 8 3 2 12.30 2.70 -8 -3 2 6.30 2.20 9 -3 2 24.10 3.90 9 3 2 16.10 3.50 -9 3 -2 21.70 3.80 9 -3 -2 20.70 3.80 0 4 -2 4987.30 104.09 0 4 -2 5131.79 102.89 0 4 2 5180.68 102.09 0 -4 -2 5215.68 103.09 0 4 2 5196.08 99.99 0 -4 -2 5301.47 102.19 0 -4 2 5274.97 104.29 0 4 2 5171.38 102.99 0 -4 2 5266.47 100.29 -1 -4 -2 724.13 15.30 1 -4 2 737.23 15.30 1 4 -2 730.73 15.60 1 -4 2 724.03 15.30 1 4 -2 731.03 15.20 -1 4 2 724.33 15.50 1 -4 -2 735.63 15.30 1 4 2 733.03 15.50 1 -4 -2 730.93 15.70 1 4 2 729.43 14.20 1 -4 -2 751.42 14.30 1 4 2 713.73 15.60 -1 4 -2 740.13 14.70 -1 -4 2 746.73 14.40 -1 -4 2 732.83 15.60 -1 4 -2 725.93 15.60 2 4 -2 242.38 6.20 2 -4 2 233.98 6.50 -2 4 2 246.68 6.60 2 4 -2 238.58 6.70 2 -4 2 239.08 6.20 -2 -4 -2 242.88 6.20 -2 4 -2 247.68 5.50 2 4 2 243.98 5.40 2 4 2 243.28 6.80 -2 -4 2 241.18 6.70 2 4 2 247.28 6.80 -2 -4 2 248.58 5.50 2 -4 -2 247.98 6.60 2 -4 -2 245.68 6.70 -2 4 -2 239.88 6.70 3 -4 2 4.20 1.00 3 4 -2 5.80 1.20 -3 -4 -2 5.30 1.00 3 4 -2 4.30 1.00 -3 4 2 4.20 1.00 3 -4 2 4.60 1.00 3 4 2 5.50 1.20 3 4 2 4.60 0.80 3 -4 -2 6.20 1.30 -3 4 -2 3.00 1.00 3 -4 -2 4.80 1.10 3 4 2 5.60 1.10 -3 4 -2 4.70 0.70 -3 -4 2 6.00 1.20 -3 -4 2 5.70 0.90 4 4 -2 10.10 1.50 -4 -4 -2 13.60 1.60 -4 4 2 11.30 1.00 4 -4 2 10.50 1.50 4 4 -2 9.50 1.70 -4 4 2 10.90 1.60 4 -4 2 9.50 1.70 -4 -4 2 7.60 1.40 -4 4 -2 11.50 1.20 4 -4 -2 9.20 1.50 -4 4 -2 9.40 1.70 4 4 2 12.00 1.80 4 4 2 9.40 1.20 4 4 2 9.50 1.70 4 -4 -2 9.70 1.70 -4 -4 2 12.40 1.40 5 4 -2 135.19 5.30 -5 -4 -2 120.59 4.80 5 4 -2 131.89 5.70 5 4 -2 134.39 4.90 -5 4 2 127.39 5.40 5 -4 2 135.89 5.10 5 -4 2 129.89 5.70 5 -4 -2 131.89 5.70 -5 4 -2 142.29 6.00 -5 -4 2 136.69 5.50 -5 4 -2 124.49 4.30 -5 -4 2 137.99 4.90 5 -4 -2 123.39 5.40 5 4 2 133.69 4.80 5 4 2 141.09 5.80 5 4 2 129.29 5.70 -6 4 2 347.17 10.80 6 -4 2 356.06 11.30 6 4 -2 346.87 10.60 -6 -4 -2 349.27 10.00 -6 -4 -2 333.77 10.90 6 4 -2 342.97 10.90 6 4 -2 361.06 10.00 -6 4 -2 336.67 11.20 -6 -4 2 342.97 9.80 6 -4 -2 347.57 10.70 6 4 2 350.86 11.10 -6 -4 2 353.06 10.70 6 -4 -2 357.96 11.30 -7 -4 -2 88.79 5.30 7 4 -2 97.39 5.60 7 4 -2 91.89 5.10 7 -4 2 85.39 5.40 -7 4 2 82.09 5.00 7 -4 -2 93.59 5.70 7 -4 -2 86.79 5.10 -7 -4 2 92.29 5.20 7 4 2 87.59 5.30 -7 4 -2 89.29 5.50 -8 -4 -2 1.40 1.70 8 -4 2 1.60 1.60 8 4 -2 4.60 2.00 -8 4 2 4.50 2.00 8 -4 -2 1.10 1.50 -8 4 -2 6.00 2.30 8 4 2 1.40 1.90 -8 -4 2 3.80 2.00 9 -4 2 41.20 5.20 9 -4 -2 56.79 5.90 -9 4 -2 49.30 5.50 9 4 2 62.19 6.10 0 5 -2 165.58 4.50 0 -5 2 167.98 4.10 0 5 2 166.78 4.40 0 -5 -2 151.88 4.70 0 -5 2 166.48 4.90 0 5 2 159.38 4.80 0 5 -2 167.18 4.80 0 5 2 162.08 4.00 -1 -5 -2 376.96 9.00 1 -5 2 364.96 8.90 1 -5 2 381.56 8.80 1 5 -2 378.86 9.10 -1 5 2 376.46 9.20 1 5 -2 369.26 8.80 -1 -5 2 386.66 7.80 -1 -5 2 383.86 9.30 1 5 2 371.76 9.10 1 -5 -2 372.36 8.70 1 5 2 373.66 7.50 1 -5 -2 386.96 7.90 -1 5 -2 375.96 8.30 -1 5 -2 377.36 9.20 1 5 2 391.86 9.30 1 -5 -2 393.16 9.30 2 5 -2 470.55 10.70 2 -5 2 453.45 10.60 2 5 -2 450.55 11.10 2 -5 2 449.16 10.90 -2 -5 -2 457.55 10.70 -2 5 2 451.35 10.90 2 -5 -2 445.56 11.00 -2 5 -2 458.85 9.50 2 5 2 446.56 11.00 -2 -5 2 456.85 9.40 2 5 2 457.45 9.20 -2 5 -2 436.76 11.00 -2 -5 2 455.15 11.00 2 -5 -2 463.95 10.90 2 5 2 461.85 11.20 -3 5 2 121.09 4.50 3 -5 2 107.79 4.40 3 5 -2 116.59 4.20 -3 -5 -2 114.69 4.10 3 5 -2 114.19 4.60 3 -5 2 113.29 4.10 -3 5 -2 104.79 4.40 3 5 2 116.29 4.70 3 5 2 112.59 4.50 -3 -5 2 113.39 3.30 3 -5 -2 110.79 4.40 -3 5 -2 113.99 3.10 3 5 2 119.59 3.30 -3 -5 2 114.89 4.50 3 -5 -2 110.89 4.50 4 5 -2 23.80 2.60 4 -5 2 19.30 2.00 -4 -5 -2 17.50 1.90 4 -5 2 22.00 2.50 -4 5 2 19.40 2.30 4 5 -2 20.30 2.10 -4 -5 2 21.50 2.30 4 5 2 13.10 1.90 4 5 2 22.70 2.40 4 5 2 19.30 1.50 -4 5 -2 23.20 1.40 -4 5 -2 23.20 2.60 -4 -5 2 18.90 1.50 4 -5 -2 18.90 2.20 4 -5 -2 20.10 2.20 -5 -5 -2 83.89 3.90 5 -5 2 86.79 4.60 -5 5 2 82.79 4.30 5 5 -2 85.49 4.60 5 -5 2 80.59 4.00 5 5 -2 85.29 4.20 5 -5 -2 82.89 4.40 5 5 2 82.39 4.40 5 -5 -2 84.39 4.60 -5 5 -2 78.79 4.50 5 5 2 85.89 4.60 -5 -5 2 81.59 3.50 -5 -5 2 83.29 4.30 6 -5 2 106.59 5.60 -6 -5 -2 99.59 5.40 6 5 -2 110.99 5.30 -6 5 2 96.39 5.10 -6 -5 -2 104.39 4.80 6 5 -2 105.09 5.50 6 -5 -2 98.99 5.20 6 5 2 98.89 5.40 6 -5 -2 95.29 5.50 6 5 2 97.69 5.40 -6 5 -2 106.39 5.70 -6 -5 2 108.89 5.40 7 5 -2 107.49 5.80 -7 -5 -2 96.59 5.70 7 5 -2 106.79 5.90 -7 5 2 87.59 5.30 7 -5 2 95.69 5.80 -7 -5 2 91.89 5.30 7 5 2 98.39 5.70 7 -5 -2 90.89 5.30 -7 5 -2 97.99 5.80 7 -5 -2 94.19 5.70 -8 -5 -2 67.79 5.10 -8 5 2 73.59 5.20 8 5 -2 72.29 5.30 8 -5 2 76.19 5.70 -8 5 -2 71.19 5.50 8 -5 -2 70.69 5.30 -8 -5 2 72.99 6.80 8 5 2 63.29 5.10 9 -5 2 7.30 2.60 -9 -5 -2 14.90 3.20 -9 -5 2 6.70 2.90 9 -5 -2 8.20 2.70 -9 5 -2 10.20 2.90 9 5 2 12.10 3.20 0 6 2 753.02 16.50 0 6 -2 741.33 15.80 0 6 -2 737.93 16.20 0 -6 2 742.23 15.20 0 -6 2 735.43 16.30 0 6 2 752.72 15.70 0 -6 -2 742.43 16.40 0 6 2 759.32 15.20 -1 -6 -2 85.79 3.30 1 -6 2 78.99 3.20 -1 6 2 78.69 3.30 1 -6 2 78.39 3.00 1 6 -2 85.09 3.20 1 6 -2 80.49 3.20 -1 6 -2 78.59 3.30 -1 -6 2 77.99 3.30 1 6 2 80.29 3.40 1 -6 -2 75.79 3.30 1 6 2 77.99 3.20 -1 6 -2 72.59 2.60 1 -6 -2 81.69 3.00 1 -6 -2 79.39 2.40 -1 -6 2 78.99 2.20 1 6 2 79.69 1.90 2 -6 2 200.68 6.10 2 -6 2 211.78 6.30 2 6 -2 208.48 6.10 -2 6 2 222.08 6.60 -2 -6 -2 204.78 6.20 2 6 -2 219.18 6.60 2 -6 -2 202.88 6.40 -2 6 -2 214.88 6.60 2 6 2 212.18 4.30 2 6 2 222.98 6.60 2 6 2 211.58 6.50 -2 6 -2 215.58 5.00 2 -6 -2 207.08 6.20 -2 -6 2 220.08 4.70 -2 -6 2 205.68 6.40 3 -6 2 54.39 3.00 3 -6 2 51.79 2.80 -3 6 2 51.89 3.00 -3 -6 -2 51.09 2.80 3 6 -2 48.40 3.00 3 6 -2 52.49 2.80 3 6 2 51.29 3.00 -3 -6 2 54.09 3.00 3 6 2 54.59 1.80 -3 -6 2 48.00 1.90 3 -6 -2 55.69 3.10 -3 6 -2 53.29 1.80 3 -6 -2 50.89 3.00 3 6 2 55.59 3.30 -3 6 -2 53.89 3.10 4 6 -2 255.97 7.80 -4 -6 -2 268.77 7.80 -4 6 2 252.87 8.10 4 -6 2 257.27 8.30 4 -6 2 262.77 7.70 4 6 -2 251.97 8.40 -4 6 -2 255.07 8.40 -4 -6 2 248.78 8.00 4 6 2 261.87 8.30 -4 -6 2 263.57 6.60 4 -6 -2 255.57 8.20 4 6 2 262.37 8.60 4 -6 -2 256.47 8.30 5 6 -2 45.60 3.50 -5 -6 -2 48.50 3.10 5 -6 2 50.09 3.10 5 -6 2 47.50 3.50 -5 6 2 43.70 3.30 5 6 -2 40.10 2.90 5 -6 -2 38.30 3.20 5 6 2 41.00 3.80 5 6 2 44.40 3.40 -5 6 -2 48.00 3.50 -5 -6 2 45.50 3.30 5 -6 -2 38.40 3.60 -6 6 2 1.30 1.20 6 6 -2 2.60 1.50 6 -6 2 2.50 1.50 -6 -6 -2 3.50 1.50 6 6 -2 1.60 1.30 6 6 2 1.20 1.30 6 6 2 1.70 1.40 -6 -6 2 0.60 1.20 6 -6 -2 -0.10 1.40 6 -6 -2 0.00 1.20 -6 6 -2 0.00 1.20 -7 6 2 53.29 4.20 -7 -6 -2 56.09 4.50 7 -6 2 58.79 5.50 7 6 -2 54.79 5.20 -7 -6 2 54.69 4.30 7 -6 -2 70.39 4.70 7 -6 -2 45.10 4.70 7 6 2 56.69 4.40 -7 6 -2 60.39 4.60 8 -6 2 16.20 3.20 -8 6 2 10.60 2.50 -8 -6 -2 12.70 2.80 8 6 -2 19.10 3.30 -8 6 -2 12.40 2.90 8 -6 -2 12.90 2.90 8 6 2 8.10 2.30 -8 -6 2 13.50 3.30 9 6 -2 49.60 5.60 -9 -6 -2 46.70 5.30 9 -6 2 40.80 5.30 9 6 2 59.99 7.20 -9 -6 2 55.49 5.90 9 -6 -2 41.60 5.30 -9 6 -2 48.20 5.70 0 7 -2 50.79 2.70 0 -7 -2 49.30 2.70 0 7 -2 48.90 2.40 0 -7 2 55.09 2.80 0 7 2 47.60 2.70 0 7 2 48.90 1.90 0 -7 2 48.60 2.00 0 7 2 50.49 2.30 1 7 -2 11.60 1.50 1 -7 2 12.20 1.60 -1 7 2 13.70 1.70 1 7 -2 12.30 1.50 1 -7 2 12.50 1.40 -1 -7 -2 10.30 1.50 -1 7 -2 12.10 1.20 1 7 2 16.60 1.70 1 7 2 13.70 1.70 1 -7 -2 13.40 1.70 -1 -7 2 11.30 1.60 1 -7 -2 13.10 1.40 1 -7 -2 12.90 1.00 -1 -7 2 13.30 0.80 -1 7 -2 14.10 1.70 1 7 2 13.40 0.70 2 7 -2 199.18 6.40 -2 -7 -2 202.38 6.30 2 7 -2 201.98 6.20 -2 7 2 193.68 6.50 2 -7 2 200.28 6.10 2 -7 2 193.68 6.10 -2 -7 2 194.58 6.40 -2 7 -2 197.78 4.90 2 -7 -2 193.28 6.40 2 7 2 207.08 6.60 -2 7 -2 204.78 6.60 2 7 2 210.38 6.60 -2 -7 2 203.98 4.30 2 -7 -2 198.78 6.10 3 7 -2 25.60 2.60 -3 -7 -2 26.20 2.10 3 7 -2 27.20 2.10 3 -7 2 27.50 2.10 3 -7 2 24.50 2.40 -3 7 2 25.60 2.60 -3 7 -2 24.50 2.60 3 7 2 26.00 2.70 -3 -7 2 27.80 1.20 -3 7 -2 28.60 1.30 3 -7 -2 23.50 2.40 -3 -7 2 30.10 2.80 3 7 2 27.40 2.70 3 -7 -2 32.20 2.50 4 7 -2 9.90 1.70 -4 -7 -2 9.30 1.60 4 -7 2 10.60 1.90 -4 7 2 9.70 1.80 4 7 -2 8.50 1.80 4 -7 2 7.20 1.40 4 -7 -2 13.40 2.10 4 7 2 13.60 2.20 -4 7 -2 10.90 2.00 4 7 2 10.70 1.80 -4 -7 2 8.90 1.70 -5 7 2 247.48 8.60 5 7 -2 246.78 8.90 5 -7 2 253.97 8.10 5 -7 2 249.08 8.80 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22 113.49 6.90 3 -1 -22 122.09 7.00 3 1 22 96.79 6.40 -3 1 -22 104.59 6.90 4 1 -22 48.70 5.30 -4 1 22 52.89 5.70 4 1 -22 49.80 5.30 4 -1 22 54.19 5.70 -4 -1 -22 39.90 5.00 4 -1 -22 49.40 5.40 -4 1 -22 50.29 5.60 -4 -1 22 46.50 5.40 4 1 22 59.99 6.00 5 1 -22 17.70 3.60 5 -1 22 12.10 3.20 5 -1 -22 17.80 3.60 -5 1 -22 9.70 3.30 5 1 22 10.30 2.80 -5 -1 22 14.40 3.60 0 -2 -22 185.48 8.90 0 -2 22 194.38 9.00 0 2 -22 184.38 9.00 0 2 22 191.28 8.80 -1 -2 -22 6.50 2.40 1 2 -22 7.10 2.40 -1 2 22 7.00 2.50 1 -2 22 8.50 2.50 1 -2 -22 5.00 2.10 -1 -2 22 4.20 2.10 -1 2 -22 7.00 2.40 1 2 22 6.70 2.30 2 2 -22 29.10 4.00 2 -2 22 31.90 4.20 -2 2 22 34.90 4.50 -2 -2 -22 26.20 4.00 2 -2 -22 32.30 4.40 2 2 22 29.50 4.10 -2 -2 22 26.80 3.80 -2 2 -22 35.80 4.60 3 2 -22 126.89 6.90 3 2 -22 121.89 7.20 3 -2 22 121.09 7.20 -3 -2 -22 115.29 7.30 -3 2 22 121.09 7.20 -3 2 -22 102.19 7.00 -3 -2 22 123.89 7.20 3 2 22 116.79 6.90 3 -2 -22 128.29 7.10 3 -2 -22 111.89 6.70 -4 2 22 51.09 5.70 4 2 -22 50.39 5.50 4 2 -22 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4.30 2.10 0 -8 -22 1.70 2.10 0 8 -22 5.80 2.40 -1 -8 -22 0.90 1.90 1 -8 22 3.30 2.10 1 8 -22 1.90 2.10 -1 8 22 4.00 2.20 -1 -8 22 2.60 1.90 -1 8 -22 1.80 2.00 1 8 22 4.00 2.20 2 8 -22 2.70 2.10 -2 -8 -22 3.30 2.20 -2 8 22 0.00 1.80 2 -8 22 3.80 2.20 -2 -8 22 3.60 2.10 -2 8 -22 2.90 2.30 -3 -8 -22 7.30 2.90 3 8 -22 0.50 3.30 3 -8 22 3.20 2.10 -3 8 22 2.10 2.40 -3 -8 22 3.80 2.10 3 -8 -22 4.70 2.20 -3 8 -22 5.30 2.50 -4 8 -22 50.99 5.80 4 -8 -22 51.29 6.90 -4 -8 22 41.50 6.10 4 8 22 35.20 6.50 0 -9 22 0.80 1.70 0 9 22 3.50 2.30 0 9 -22 3.40 2.30 -1 -9 -22 9.20 2.90 1 9 -22 9.10 2.90 -1 9 22 11.40 3.00 1 -9 22 9.60 2.70 -1 -9 22 10.80 2.80 -1 9 -22 11.10 3.20 2 9 -22 122.29 7.90 -2 9 22 131.79 7.70 2 -9 22 128.89 7.60 -2 -9 -22 121.29 7.60 -2 9 -22 127.99 7.80 -2 -9 22 138.99 7.60 -3 9 22 9.10 3.40 3 -9 -22 17.70 3.80 -3 9 -22 9.80 2.90 4 9 22 28.40 4.80 0 -10 22 2.80 2.00 0 10 -22 -0.90 1.50 -1 10 22 3.20 2.40 1 10 -22 4.80 2.50 -1 -10 -22 4.90 2.40 1 -10 22 2.90 2.10 -1 10 -22 5.10 2.50 -1 -10 22 3.40 2.20 -2 10 22 21.80 3.90 2 -10 22 23.80 4.00 -2 -10 -22 25.40 4.20 -2 10 -22 22.20 4.10 3 -10 -22 6.90 3.00 -3 10 -22 5.90 2.70 0 -11 22 10.20 3.00 0 11 -22 12.60 4.90 1 -11 22 45.00 5.30 -1 11 -22 50.09 5.60 -2 11 22 52.49 5.60 -2 -11 -22 57.99 9.60 -2 11 -22 55.79 6.20 1 -12 22 4.90 2.70 0 0 23 2.00 2.10 0 0 -23 0.60 1.80 1 0 -23 0.30 1.70 -1 0 -23 -1.00 1.40 -1 0 23 0.20 1.60 1 0 23 0.70 1.60 -2 0 -23 12.50 3.30 2 0 23 7.50 2.50 -2 0 23 8.20 3.00 2 0 -23 9.90 2.70 3 0 23 22.70 3.90 3 0 -23 29.30 4.20 3 0 -23 24.30 4.00 -3 0 -23 31.30 4.70 -3 0 23 26.10 4.30 4 0 23 21.10 3.90 -4 0 -23 18.90 3.80 4 0 -23 23.10 3.90 4 0 -23 25.50 4.20 -4 0 23 17.30 3.60 0 -1 23 28.60 4.10 0 -1 -23 28.40 4.20 0 1 23 28.80 4.10 0 1 -23 37.00 4.70 1 1 -23 44.70 5.20 1 -1 23 57.99 5.70 -1 1 23 47.10 5.30 -1 -1 -23 54.59 5.70 1 -1 -23 58.69 5.90 1 1 23 58.69 5.90 -1 -1 23 46.30 5.10 -1 1 -23 57.29 5.90 -2 1 23 3.00 2.00 -2 -1 -23 -0.50 1.90 2 1 -23 2.20 2.10 2 -1 23 4.80 2.40 2 1 23 3.70 2.00 -2 -1 23 4.90 2.30 -2 1 -23 2.80 2.20 2 -1 -23 3.20 2.00 3 -1 23 11.40 2.90 3 1 -23 7.20 2.70 -3 -1 -23 11.60 3.40 3 1 -23 8.80 2.80 -3 1 23 15.70 3.40 -3 -1 23 13.10 3.40 3 -1 -23 10.60 2.90 3 -1 -23 12.40 2.90 -3 1 -23 14.10 3.30 3 1 23 13.50 3.00 -4 -1 -23 17.70 3.80 4 1 -23 21.80 4.00 -4 1 23 9.40 3.00 4 -1 23 14.10 3.30 4 1 -23 14.30 3.10 -4 -1 23 12.70 3.30 4 -1 -23 17.80 3.40 -4 1 -23 18.10 3.80 4 1 23 20.20 3.80 0 -2 23 25.80 4.00 0 2 23 28.50 4.00 0 2 -23 20.10 3.80 0 -2 -23 20.80 3.80 1 -2 23 15.50 3.20 -1 -2 -23 18.00 3.40 1 2 -23 14.50 3.20 -1 2 23 20.60 3.80 1 -2 -23 15.90 3.30 1 2 23 12.80 3.00 -1 -2 23 15.10 3.20 -1 2 -23 20.60 3.80 -2 2 23 9.40 2.80 -2 -2 -23 7.20 2.60 2 2 -23 5.90 2.30 2 -2 23 7.00 2.40 -2 -2 23 12.80 2.90 -2 2 -23 2.90 2.40 2 2 23 11.40 2.90 2 -2 -23 6.70 2.50 3 2 -23 21.00 4.30 3 2 -23 24.80 4.20 -3 -2 -23 27.20 4.40 3 -2 23 23.50 3.90 -3 2 23 20.80 3.70 3 -2 -23 12.10 3.10 -3 -2 23 22.90 3.90 3 2 23 21.10 3.60 3 -2 -23 23.20 3.80 -3 2 -23 25.30 4.40 4 -2 23 2.80 2.10 4 2 -23 6.10 2.40 4 2 -23 7.90 2.60 -4 2 23 0.90 3.30 -4 -2 -23 11.40 4.80 -4 -2 23 3.80 2.60 4 -2 -23 3.10 2.10 4 2 23 7.70 2.70 -4 2 -23 6.00 2.80 0 3 -23 8.00 2.70 0 -3 23 7.20 2.40 0 -3 -23 6.40 2.50 0 3 23 4.90 2.30 -1 -3 -23 7.30 2.60 1 3 -23 11.10 3.10 -1 3 23 5.70 2.40 1 -3 23 8.80 2.50 -1 3 -23 6.30 2.70 1 3 23 9.90 2.70 1 -3 -23 6.00 2.40 -1 -3 23 8.80 2.70 2 -3 23 10.40 2.80 -2 -3 -23 4.70 2.50 2 3 -23 7.60 2.70 -2 3 23 8.50 2.70 -2 -3 23 9.00 2.80 -2 3 -23 11.50 3.00 2 3 23 7.00 2.40 2 -3 -23 8.90 2.60 3 -3 23 13.90 3.20 3 3 -23 10.60 2.90 -3 -3 -23 11.90 3.20 3 3 -23 9.70 4.20 -3 3 23 18.10 3.50 3 3 23 9.90 2.80 3 -3 -23 10.70 2.90 -3 -3 23 12.40 3.10 -3 3 -23 9.60 3.10 4 3 -23 11.70 3.30 4 3 -23 10.00 2.90 -4 3 -23 15.70 3.60 -4 -3 23 9.40 3.00 4 -3 -23 12.80 3.30 4 3 23 7.60 2.70 0 -4 -23 37.70 4.80 0 -4 23 29.50 4.30 0 4 23 40.20 4.90 0 4 -23 35.10 4.80 1 4 -23 3.20 2.10 -1 4 23 -1.90 1.80 -1 -4 -23 1.20 2.20 1 -4 23 1.00 1.70 -1 4 -23 0.80 1.80 1 -4 -23 4.20 2.10 1 4 23 4.00 2.30 -1 -4 23 2.90 2.00 -2 -4 -23 8.60 2.80 2 -4 23 6.90 2.50 -2 4 23 12.50 3.10 2 4 -23 5.40 2.40 2 4 23 9.70 2.70 2 -4 -23 10.90 2.90 -2 4 -23 11.70 3.00 -2 -4 23 11.60 3.00 -3 4 23 62.99 6.30 -3 -4 -23 82.39 6.60 3 4 -23 77.39 7.10 3 -4 23 74.69 7.00 -3 4 -23 91.09 6.80 3 -4 -23 71.79 6.60 3 4 23 87.39 6.20 -3 -4 23 77.49 5.90 4 4 -23 31.00 4.80 -4 -4 23 28.90 4.20 4 -4 -23 32.90 4.70 -4 -4 23 26.90 4.20 4 4 23 36.00 4.80 -4 4 -23 26.20 4.50 0 5 23 202.08 9.20 0 -5 23 183.38 9.10 0 -5 -23 193.18 9.20 0 5 -23 181.08 9.30 -1 -5 -23 2.70 2.10 -1 5 23 3.70 2.30 1 -5 23 4.90 2.20 1 5 -23 4.00 2.20 -1 -5 23 1.70 1.80 1 -5 -23 2.50 2.00 -1 5 -23 2.50 2.00 1 5 23 3.30 1.90 -2 5 23 2.60 2.10 -2 -5 -23 0.80 2.20 2 5 -23 6.40 2.50 2 -5 23 3.40 2.10 -2 5 -23 3.50 2.10 2 5 23 1.20 1.90 -2 -5 23 2.10 2.00 -3 -5 -23 4.90 2.70 3 -5 23 0.70 1.90 -3 5 23 4.60 2.40 3 5 -23 3.20 2.20 3 5 23 4.40 2.40 -3 5 -23 2.00 2.30 3 -5 -23 2.00 2.10 -3 -5 23 2.70 2.00 -4 -5 23 3.10 2.30 -4 -5 23 5.70 2.80 -4 5 -23 4.40 2.50 4 -5 -23 7.10 2.80 0 -6 23 0.10 1.60 0 -6 -23 0.90 1.90 0 6 -23 0.30 1.60 0 6 23 5.30 2.30 1 -6 23 4.20 2.30 -1 6 23 2.00 2.10 -1 -6 -23 1.50 2.20 1 6 -23 2.40 2.00 -1 -6 23 5.40 2.30 1 -6 -23 1.10 2.00 -1 6 -23 6.60 2.50 1 6 23 4.90 2.20 2 -6 23 34.80 4.70 2 6 -23 33.00 4.80 -2 -6 -23 36.40 4.90 -2 6 23 36.00 4.80 2 6 23 45.80 5.10 -2 -6 23 44.70 5.10 -2 6 -23 48.80 5.60 -3 -6 -23 43.80 5.60 3 -6 23 42.00 8.10 -3 6 23 46.90 5.80 3 6 -23 35.40 5.90 -3 6 -23 34.90 4.80 3 -6 -23 41.00 5.90 -3 -6 23 53.19 5.60 -4 6 -23 2.40 3.70 4 -6 -23 0.80 2.30 -4 -6 23 0.50 2.00 -4 -6 23 3.20 2.40 0 7 -23 -0.60 1.70 0 7 23 1.80 2.10 0 -7 23 1.60 1.80 0 -7 -23 4.10 2.40 1 7 -23 15.30 3.40 -1 7 23 10.50 2.90 -1 -7 -23 16.80 3.60 1 -7 23 20.00 3.70 -1 -7 23 11.70 2.90 -1 7 -23 13.50 3.40 1 7 23 17.40 3.50 -2 -7 -23 17.50 3.60 2 7 -23 21.20 4.00 -2 7 23 28.10 4.40 2 -7 23 19.40 3.60 -2 -7 23 20.10 3.70 -2 7 -23 12.10 3.20 -3 -7 23 6.00 2.70 -3 7 -23 7.00 2.60 -4 -7 23 35.70 4.80 0 8 -23 0.80 1.80 0 8 23 3.50 2.00 0 -8 23 5.10 2.40 0 -8 -23 2.60 2.30 -1 8 23 8.50 3.00 1 -8 23 10.90 2.80 -1 -8 -23 13.20 3.50 1 8 -23 11.80 3.30 -1 -8 23 11.10 2.90 -1 8 -23 11.90 3.10 2 -8 23 5.00 2.40 -2 8 23 8.10 2.80 -2 -8 -23 4.90 2.80 -2 -8 23 9.90 2.80 -2 8 -23 4.80 2.80 -3 8 -23 0.70 2.20 -3 -8 23 3.70 2.20 0 -9 23 7.90 2.70 0 9 23 5.60 3.10 0 9 -23 5.60 2.70 -1 9 23 2.90 2.20 1 -9 23 -1.40 1.80 -1 -9 -23 4.00 2.70 -1 -9 23 0.60 1.70 -1 9 -23 0.30 1.80 -2 -9 -23 57.09 7.40 -2 9 23 58.29 6.10 -2 -9 23 62.79 6.10 -2 9 -23 50.29 6.10 0 -10 23 3.10 2.10 1 -10 23 15.10 5.00 -1 -10 -23 18.90 3.80 -1 10 23 18.50 4.00 -1 -10 23 16.80 3.40 0 -11 23 -0.60 2.30 0 0 24 175.48 8.90 0 0 -24 161.38 8.80 1 0 -24 0.90 1.90 -1 0 24 -0.10 1.40 -1 0 -24 -0.10 1.80 1 0 24 -1.20 1.40 -2 0 -24 26.30 4.40 -2 0 24 25.80 4.20 2 0 -24 24.60 4.00 2 0 24 27.50 4.20 -3 0 24 15.10 3.50 3 0 24 17.90 3.60 3 0 -24 27.30 4.20 -3 0 -24 30.40 4.70 4 0 -24 15.90 3.30 4 0 -24 8.10 2.70 0 -1 24 -0.80 1.70 0 1 -24 0.50 1.70 0 -1 -24 2.40 1.90 0 1 24 1.90 2.00 -1 -1 -24 3.00 2.30 1 -1 24 2.70 1.90 -1 1 24 8.10 2.60 1 1 -24 0.70 1.90 1 -1 -24 8.20 2.60 1 1 24 3.40 2.00 -1 1 -24 3.80 2.40 -1 -1 24 1.70 2.10 -2 1 24 2.20 2.20 -2 -1 -24 5.20 2.50 2 -1 24 6.10 2.30 2 1 -24 2.50 2.20 2 1 24 3.10 2.00 -2 -1 24 4.00 2.30 -2 1 -24 3.60 2.30 2 -1 -24 5.90 2.30 -3 1 24 16.30 3.60 3 1 -24 15.90 3.40 -3 -1 -24 13.40 3.50 3 -1 24 14.50 3.40 -3 1 -24 11.90 3.30 -3 -1 24 14.60 3.40 3 -1 -24 15.90 3.40 3 1 24 11.40 3.20 4 1 -24 10.20 3.00 4 1 -24 2.80 2.10 4 -1 -24 3.80 2.30 0 -2 -24 -1.50 1.60 0 2 -24 1.10 2.00 0 -2 24 -2.50 1.50 0 2 24 5.70 2.40 1 2 -24 27.80 4.30 1 -2 24 21.20 3.70 -1 2 24 27.80 4.40 -1 -2 -24 24.30 4.00 1 -2 -24 25.80 4.20 1 2 24 20.80 3.70 -1 -2 24 31.40 4.50 -1 2 -24 21.20 3.90 -2 2 24 21.30 3.90 2 2 -24 24.50 4.10 -2 -2 -24 18.80 3.80 2 -2 24 17.90 3.50 2 2 24 18.30 3.50 2 -2 -24 16.30 3.30 -2 2 -24 20.00 3.80 -2 -2 24 19.60 3.70 -3 -2 -24 19.70 4.60 3 -2 24 23.10 4.30 3 2 -24 19.60 3.80 -3 2 24 13.70 4.00 3 -2 -24 15.50 3.40 -3 2 -24 18.50 3.90 -3 -2 24 14.70 3.50 3 2 24 21.70 3.80 4 2 -24 5.50 2.70 4 -2 -24 2.00 2.30 0 -3 24 15.90 3.40 0 3 -24 17.50 3.80 0 -3 -24 12.60 3.20 0 3 24 16.20 3.30 1 3 -24 3.30 2.20 -1 3 24 5.30 2.60 -1 -3 -24 4.70 2.50 1 -3 24 3.20 2.10 -1 -3 24 6.30 2.40 1 3 24 6.00 2.50 1 -3 -24 4.50 2.30 -1 3 -24 2.30 2.20 2 -3 24 10.90 3.00 -2 3 24 4.70 2.50 -2 -3 -24 7.60 3.10 2 3 -24 9.70 2.90 -2 -3 24 8.30 3.00 2 3 24 3.40 2.20 2 -3 -24 8.00 2.50 -2 3 -24 7.20 2.80 3 3 -24 0.60 2.10 -3 3 -24 0.80 2.10 -3 -3 24 3.50 2.30 3 3 24 0.60 2.00 4 3 -24 -1.60 1.90 -4 -3 24 -1.40 1.70 4 -3 -24 -1.50 2.00 0 4 -24 10.90 3.00 0 -4 -24 10.50 3.00 0 -4 24 7.40 2.50 0 4 24 5.70 2.50 1 -4 24 44.40 5.30 -1 -4 -24 38.20 5.10 -1 4 24 38.90 5.10 1 4 -24 33.80 4.80 -1 -4 24 28.60 4.30 1 4 24 34.30 4.60 -1 4 -24 31.60 4.60 1 -4 -24 38.40 4.90 2 -4 24 21.10 3.90 -2 4 24 28.10 4.30 -2 -4 -24 25.60 4.30 2 4 -24 26.80 4.50 -2 4 -24 19.00 3.90 -2 -4 24 15.60 3.40 2 -4 -24 24.50 4.20 2 4 24 22.60 3.90 3 4 -24 15.60 5.80 3 4 24 17.00 3.50 -3 4 -24 11.60 3.90 -3 -4 24 11.40 3.10 4 -4 -24 121.79 7.90 4 4 24 149.09 10.00 0 -5 -24 3.10 2.10 0 -5 24 -0.20 1.60 0 5 -24 -2.70 1.70 0 5 24 -2.60 1.70 -1 -5 -24 7.20 2.70 1 5 -24 6.20 2.50 -1 5 24 9.70 2.90 1 -5 24 8.00 2.70 -1 5 -24 4.70 2.40 1 -5 -24 2.70 2.30 1 5 24 6.10 2.60 -1 -5 24 4.90 2.40 -2 5 24 1.30 2.10 2 -5 24 0.30 1.70 -2 -5 -24 3.90 2.40 2 5 -24 -0.30 2.00 -2 5 -24 1.20 2.10 -2 -5 24 1.40 2.20 2 5 24 -0.80 1.50 -3 -5 24 25.70 4.30 3 5 24 22.10 3.90 0 6 -24 7.60 2.70 0 -6 -24 12.50 3.20 0 6 24 12.20 3.10 0 -6 24 14.00 3.20 -1 6 24 57.79 6.10 -1 -6 -24 52.69 5.80 1 -6 24 59.49 6.20 1 6 -24 63.59 6.50 -1 -6 24 56.49 5.90 1 6 24 65.29 6.30 1 -6 -24 56.79 5.90 -1 6 -24 62.39 6.50 -2 -6 -24 20.90 4.90 -2 6 24 19.30 4.50 -2 -6 24 23.40 4.10 2 6 24 22.10 3.90 -2 6 -24 22.80 4.40 -3 -6 24 40.30 5.80 0 7 24 44.10 5.30 0 -7 24 35.00 4.80 0 7 -24 38.20 6.10 0 -7 -24 37.80 5.00 -1 -7 -24 46.60 5.70 1 -7 24 41.90 5.50 -1 7 24 56.49 6.10 1 7 24 55.29 5.90 -1 7 -24 39.20 6.20 -1 -7 24 49.40 5.60 -2 -7 24 6.00 2.70 0 8 24 3.80 2.20 0 -8 -24 0.60 2.00 0 -8 24 4.40 2.60 -1 8 24 52.99 5.80 -1 -8 -24 53.99 6.10 -1 -8 24 44.60 5.30 -2 -8 24 40.80 5.20 -1 -9 24 19.50 5.70 0 0 -25 3.20 2.10 0 0 25 0.00 1.80 1 0 25 0.40 1.90 -1 0 25 0.00 1.60 -1 0 -25 0.90 2.30 1 0 -25 0.30 1.80 2 0 -25 12.50 3.30 2 0 25 11.10 3.70 3 0 -25 3.30 2.10 0 -1 -25 25.70 4.30 0 1 25 25.40 4.30 0 -1 25 18.90 3.70 0 1 -25 24.80 4.30 -1 -1 -25 8.90 3.00 -1 1 25 6.50 2.60 1 -1 25 9.50 2.90 1 1 -25 3.40 2.20 1 -1 -25 8.90 2.90 1 1 25 6.70 2.50 -1 1 -25 10.40 3.10 -1 -1 25 5.80 2.50 2 1 -25 0.40 1.80 2 1 25 1.40 2.10 2 -1 -25 1.50 2.10 3 -1 -25 20.10 3.80 0 2 25 20.70 3.70 0 2 -25 28.50 4.50 0 -2 25 28.90 4.40 0 -2 -25 30.40 4.70 -1 -2 -25 18.60 3.80 -1 2 25 15.50 3.60 1 -2 25 15.20 3.50 1 2 -25 13.20 3.30 -1 2 -25 18.50 3.80 1 2 25 20.40 3.90 1 -2 -25 15.50 3.60 -1 -2 25 12.60 3.20 2 2 -25 5.40 2.40 2 -2 -25 7.80 2.80 2 2 25 7.20 2.50 3 -2 -25 9.80 3.20 0 -3 25 2.00 2.20 0 -3 -25 3.20 2.50 0 3 -25 2.30 2.30 0 3 25 4.70 2.50 1 3 -25 18.20 3.80 -1 3 25 13.90 3.50 -1 -3 -25 14.60 3.50 1 -3 25 20.40 4.50 -1 -3 25 13.70 3.50 1 3 25 18.80 4.00 -1 3 -25 18.80 4.40 1 -3 -25 15.40 3.60 2 3 25 20.50 3.70 2 -3 -25 25.20 4.20 0 4 25 14.10 3.30 0 4 -25 11.90 5.10 0 -4 -25 14.40 3.40 0 -4 25 10.00 3.10 -1 -4 -25 27.50 4.40 -1 4 25 30.60 5.50 1 -4 -25 25.20 4.20 -1 -4 25 25.00 4.30 1 4 25 22.40 4.00 2 -4 -25 -1.30 1.90 2 4 25 -0.70 1.60 0 -5 -25 27.10 4.60 0 5 25 28.10 4.60 -1 -5 -25 20.80 4.70 1 5 25 16.90 3.60 1 -5 -25 17.70 3.80 2 5 25 54.59 5.90 0 6 25 21.90 4.00 0 -6 -25 27.20 4.50 1 -6 -25 12.70 3.60 1 6 25 14.20 3.40 2 6 25 32.00 4.70 0 -7 -25 25.70 4.40 1 7 25 60.09 7.30 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 53583 loop_ _space_group_symop_operation_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp C1 C 0.7395(2) 0.51207(11) 0.12558(8) 0.0152(3) Uani 1 1 d . . H1 H 0.8231 0.4713 0.1416 0.018 Uiso 1 1 calc R U C2 C 0.7906(2) 0.56451(11) 0.07307(8) 0.0156(3) Uani 1 1 d . . H2 H 0.9069 0.5592 0.0535 0.019 Uiso 1 1 calc R U C3 C 0.6699(2) 0.62474(10) 0.04958(8) 0.0141(3) Uani 1 1 d . . C4 C 0.4994(2) 0.63037(11) 0.07800(8) 0.0144(3) Uani 1 1 d . . H4 H 0.4163 0.6709 0.0613 0.017 Uiso 1 1 calc R U C5 C 0.4477(2) 0.57758(10) 0.13074(8) 0.0133(3) Uani 1 1 d . . C6 C 0.2612(2) 0.59024(11) 0.16031(9) 0.0166(3) Uani 1 1 d . . H6A H 0.1729 0.5962 0.1234 0.020 Uiso 1 1 calc R U H6B H 0.2601 0.6435 0.1863 0.020 Uiso 1 1 calc R U C7 C 0.2020(2) 0.51780(11) 0.20573(9) 0.0164(3) Uani 1 1 d . . H7A H 0.1682 0.4682 0.1782 0.020 Uiso 1 1 calc R U H7B H 0.0951 0.5352 0.2320 0.020 Uiso 1 1 calc R U C8 C 0.3559(2) 0.49401(10) 0.25302(8) 0.0129(3) Uani 1 1 d . . H8 H 0.3979 0.5464 0.2763 0.016 Uiso 1 1 calc R U C9 C 0.5148(2) 0.45784(10) 0.21253(8) 0.0129(3) Uani 1 1 d . . H9 H 0.4699 0.4048 0.1910 0.015 Uiso 1 1 calc R U C10 C 0.5692(2) 0.51723(10) 0.15571(8) 0.0127(3) Uani 1 1 d . . C11 C 0.6724(2) 0.43173(11) 0.25846(9) 0.0170(3) Uani 1 1 d . . H11A H 0.7262 0.4831 0.2786 0.020 Uiso 1 1 calc R U H11B H 0.7666 0.4037 0.2312 0.020 Uiso 1 1 calc R U C12 C 0.6126(2) 0.37136(11) 0.31490(8) 0.0162(3) Uani 1 1 d . . H12A H 0.5749 0.3167 0.2953 0.019 Uiso 1 1 calc R U H12B H 0.7157 0.3606 0.3452 0.019 Uiso 1 1 calc R U C13 C 0.4557(2) 0.40888(10) 0.35500(8) 0.0128(3) Uani 1 1 d . . C14 C 0.3015(2) 0.42984(11) 0.30558(8) 0.0147(3) Uani 1 1 d . . H14 H 0.2733 0.3763 0.2811 0.018 Uiso 1 1 calc R U C15 C 0.1385(3) 0.44852(14) 0.35061(9) 0.0250(4) Uani 1 1 d . . H15A H 0.0239 0.4358 0.3272 0.030 Uiso 1 1 calc R U H15B H 0.1377 0.5084 0.3650 0.030 Uiso 1 1 calc R U C16 C 0.1668(3) 0.38864(14) 0.41108(10) 0.0267(4) Uani 1 1 d . . H16A H 0.1640 0.4208 0.4536 0.032 Uiso 1 1 calc R U H16B H 0.0711 0.3450 0.4124 0.032 Uiso 1 1 calc R U C17 C 0.3534(2) 0.34748(11) 0.40069(8) 0.0161(3) Uani 1 1 d . . H17 H 0.3377 0.2924 0.3769 0.019 Uiso 1 1 calc R U C18 C 0.5203(3) 0.48592(11) 0.39537(9) 0.0203(4) Uani 1 1 d . . H18A H 0.5642 0.5296 0.3646 0.031 Uiso 1 1 calc R U H18B H 0.6181 0.4688 0.4255 0.031 Uiso 1 1 calc R U H18C H 0.4197 0.5084 0.4217 0.031 Uiso 1 1 calc R U C19 C 0.7157(3) 0.83026(12) 0.42478(9) 0.0237(4) Uani 1 1 d . . C20 C 0.5405(3) 0.82548(12) 0.44863(9) 0.0261(4) Uani 1 1 d . . C21 C 0.4130(3) 0.77396(12) 0.41475(11) 0.0272(4) Uani 1 1 d . . H21 H 0.2933 0.7704 0.4315 0.033 Uiso 1 1 calc R U C22 C 0.4578(3) 0.72954(12) 0.35879(10) 0.0245(4) Uani 1 1 d . . H22 H 0.3694 0.6957 0.3372 0.029 Uiso 1 1 calc R U C23 C 0.6351(3) 0.73338(11) 0.33242(10) 0.0205(4) Uani 1 1 d . . C24 C 0.6833(3) 0.69042(11) 0.27300(9) 0.0227(4) Uani 1 1 d . . H24 H 0.5953 0.6572 0.2506 0.027 Uiso 1 1 calc R U C25 C 0.8541(3) 0.69567(12) 0.24692(10) 0.0262(4) Uani 1 1 d . . H25 H 0.8839 0.6666 0.2068 0.031 Uiso 1 1 calc R U C26 C 0.9847(3) 0.74468(12) 0.28030(11) 0.0277(4) Uani 1 1 d . . H26 H 1.1035 0.7483 0.2626 0.033 Uiso 1 1 calc R U C27 C 0.9425(3) 0.78706(12) 0.33785(10) 0.0247(4) Uani 1 1 d . . H27 H 1.0333 0.8195 0.3595 0.030 Uiso 1 1 calc R U C28 C 0.7660(3) 0.78397(11) 0.36622(9) 0.0207(4) Uani 1 1 d . . C29 C 0.8510(3) 0.88606(14) 0.45987(10) 0.0331(5) Uani 1 1 d . . H29A H 0.8405 0.9440 0.4429 0.050 Uiso 1 1 calc R U H29B H 0.9732 0.8649 0.4514 0.050 Uiso 1 1 calc R U H29C H 0.8273 0.8856 0.5081 0.050 Uiso 1 1 calc R U C30 C 0.4771(4) 0.87491(14) 0.50882(10) 0.0372(5) Uani 1 1 d . . H30A H 0.5540 0.8617 0.5473 0.056 Uiso 1 1 calc R U H30B H 0.3519 0.8596 0.5191 0.056 Uiso 1 1 calc R U H30C H 0.4842 0.9355 0.4991 0.056 Uiso 1 1 calc R U O1 O 0.71134(17) 0.67977(8) -0.00146(6) 0.0161(3) Uani 1 1 d . . H1O H 0.8190 0.6725 -0.0133 0.024 Uiso 1 1 calc R U O2 O 0.44421(17) 0.33282(7) 0.46356(6) 0.0162(3) Uani 1 1 d . . H2O H 0.4001 0.2899 0.4821 0.024 Uiso 1 1 calc R U 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 0.0139(8) 0.0176(8) 0.0141(8) -0.0002(6) -0.0013(6) 0.0037(7) C2 0.0124(8) 0.0204(8) 0.0141(8) 0.0000(6) 0.0017(6) 0.0011(7) C3 0.0169(8) 0.0142(8) 0.0111(7) -0.0013(6) -0.0005(6) -0.0024(7) C4 0.0146(8) 0.0152(8) 0.0134(7) -0.0003(6) -0.0018(6) 0.0017(6) C5 0.0116(7) 0.0153(7) 0.0129(7) -0.0015(6) -0.0014(6) -0.0010(6) C6 0.0119(8) 0.0202(8) 0.0176(8) 0.0042(7) 0.0010(6) 0.0028(6) C7 0.0097(8) 0.0221(9) 0.0174(8) 0.0037(7) -0.0006(6) 0.0003(6) C8 0.0110(7) 0.0159(8) 0.0119(7) 0.0015(6) -0.0003(6) 0.0001(6) C9 0.0125(8) 0.0142(7) 0.0119(7) 0.0006(6) 0.0003(6) 0.0007(6) C10 0.0132(8) 0.0133(7) 0.0116(7) -0.0010(6) -0.0006(6) -0.0004(6) C11 0.0137(8) 0.0222(8) 0.0150(8) 0.0043(7) 0.0016(6) 0.0049(7) C12 0.0156(8) 0.0182(8) 0.0150(8) 0.0038(7) 0.0010(6) 0.0042(7) C13 0.0115(7) 0.0145(8) 0.0123(7) 0.0012(6) -0.0009(6) -0.0001(6) C14 0.0120(8) 0.0188(8) 0.0132(8) 0.0033(6) -0.0007(6) -0.0009(6) C15 0.0149(9) 0.0384(11) 0.0217(9) 0.0123(8) 0.0045(7) 0.0068(8) C16 0.0160(9) 0.0425(12) 0.0217(9) 0.0147(9) 0.0027(7) 0.0028(8) C17 0.0157(8) 0.0204(8) 0.0121(8) 0.0032(6) -0.0035(6) -0.0025(7) C18 0.0268(10) 0.0189(8) 0.0153(8) -0.0013(7) -0.0017(7) -0.0036(7) C19 0.0332(11) 0.0174(9) 0.0205(9) 0.0036(7) -0.0064(8) -0.0017(8) C20 0.0394(12) 0.0198(9) 0.0191(9) 0.0048(7) 0.0000(8) 0.0025(9) C21 0.0273(10) 0.0252(10) 0.0292(10) 0.0091(8) 0.0019(8) 0.0012(8) C22 0.0228(9) 0.0202(9) 0.0305(10) 0.0042(8) -0.0063(8) -0.0046(8) C23 0.0237(9) 0.0137(8) 0.0240(9) 0.0036(7) -0.0057(8) -0.0006(7) C24 0.0267(10) 0.0155(8) 0.0258(10) 0.0000(7) -0.0068(8) -0.0023(7) C25 0.0336(11) 0.0190(9) 0.0259(10) -0.0022(8) -0.0009(9) 0.0057(8) C26 0.0224(10) 0.0253(10) 0.0355(11) 0.0037(8) 0.0006(8) 0.0033(8) C27 0.0228(10) 0.0202(9) 0.0313(10) 0.0021(8) -0.0093(8) -0.0030(8) C28 0.0265(10) 0.0145(8) 0.0213(9) 0.0046(7) -0.0080(8) 0.0001(7) C29 0.0443(13) 0.0317(11) 0.0232(10) -0.0029(9) -0.0085(9) -0.0071(10) C30 0.0549(15) 0.0339(11) 0.0227(10) -0.0001(9) 0.0044(10) 0.0073(11) O1 0.0150(6) 0.0184(6) 0.0149(6) 0.0032(5) 0.0037(5) 0.0012(5) O2 0.0168(6) 0.0189(6) 0.0129(6) 0.0042(5) -0.0027(5) -0.0032(5) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C10 122.35(16) C2 C1 H1 118.8 C10 C1 H1 118.8 C3 C2 C1 119.29(16) C3 C2 H2 120.4 C1 C2 H2 120.4 O1 C3 C4 117.78(15) O1 C3 C2 122.75(15) C4 C3 C2 119.47(15) C3 C4 C5 121.31(15) C3 C4 H4 119.3 C5 C4 H4 119.3 C4 C5 C10 119.87(15) C4 C5 C6 117.69(15) C10 C5 C6 122.41(15) C5 C6 C7 113.21(14) C5 C6 H6A 108.9 C7 C6 H6A 108.9 C5 C6 H6B 108.9 C7 C6 H6B 108.9 H6A C6 H6B 107.7 C6 C7 C8 109.79(14) C6 C7 H7A 109.7 C8 C7 H7A 109.7 C6 C7 H7B 109.7 C8 C7 H7B 109.7 H7A C7 H7B 108.2 C14 C8 C7 113.27(14) C14 C8 C9 108.58(13) C7 C8 C9 109.72(13) C14 C8 H8 108.4 C7 C8 H8 108.4 C9 C8 H8 108.4 C10 C9 C8 111.33(13) C10 C9 C11 114.04(14) C8 C9 C11 111.47(13) C10 C9 H9 106.5 C8 C9 H9 106.5 C11 C9 H9 106.5 C1 C10 C5 117.69(15) C1 C10 C9 121.42(14) C5 C10 C9 120.86(14) C9 C11 C12 112.55(14) C9 C11 H11A 109.1 C12 C11 H11A 109.1 C9 C11 H11B 109.1 C12 C11 H11B 109.1 H11A C11 H11B 107.8 C13 C12 C11 111.13(13) C13 C12 H12A 109.4 C11 C12 H12A 109.4 C13 C12 H12B 109.4 C11 C12 H12B 109.4 H12A C12 H12B 108.0 C12 C13 C17 116.17(14) C12 C13 C18 110.22(14) C17 C13 C18 110.10(13) C12 C13 C14 108.04(13) C17 C13 C14 98.68(13) C18 C13 C14 113.25(14) C8 C14 C15 119.12(15) C8 C14 C13 112.94(13) C15 C14 C13 104.38(13) C8 C14 H14 106.5 C15 C14 H14 106.5 C13 C14 H14 106.5 C14 C15 C16 103.48(15) C14 C15 H15A 111.1 C16 C15 H15A 111.1 C14 C15 H15B 111.1 C16 C15 H15B 111.1 H15A C15 H15B 109.0 C17 C16 C15 105.91(15) C17 C16 H16A 110.6 C15 C16 H16A 110.6 C17 C16 H16B 110.6 C15 C16 H16B 110.6 H16A C16 H16B 108.7 O2 C17 C13 112.93(13) O2 C17 C16 111.61(14) C13 C17 C16 104.82(14) O2 C17 H17 109.1 C13 C17 H17 109.1 C16 C17 H17 109.1 C13 C18 H18A 109.5 C13 C18 H18B 109.5 H18A C18 H18B 109.5 C13 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C20 C19 C28 119.86(18) C20 C19 C29 119.66(19) C28 C19 C29 120.46(19) C19 C20 C21 119.40(18) C19 C20 C30 122.5(2) C21 C20 C30 118.1(2) C22 C21 C20 121.7(2) C22 C21 H21 119.1 C20 C21 H21 119.1 C21 C22 C23 120.62(18) C21 C22 H22 119.7 C23 C22 H22 119.7 C24 C23 C22 121.72(18) C24 C23 C28 119.69(18) C22 C23 C28 118.57(18) C25 C24 C23 121.54(18) C25 C24 H24 119.2 C23 C24 H24 119.2 C24 C25 C26 119.19(19) C24 C25 H25 120.4 C26 C25 H25 120.4 C27 C26 C25 120.7(2) C27 C26 H26 119.6 C25 C26 H26 119.6 C26 C27 C28 121.82(18) C26 C27 H27 119.1 C28 C27 H27 119.1 C27 C28 C23 117.02(17) C27 C28 C19 123.14(17) C23 C28 C19 119.82(18) C19 C29 H29A 109.5 C19 C29 H29B 109.5 H29A C29 H29B 109.5 C19 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C20 C30 H30A 109.5 C20 C30 H30B 109.5 H30A C30 H30B 109.5 C20 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C3 O1 H1O 109.5 C17 O2 H2O 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.390(2) C1 C10 1.401(2) C1 H1 0.9500 C2 C3 1.389(2) C2 H2 0.9500 C3 O1 1.3759(19) C3 C4 1.388(2) C4 C5 1.398(2) C4 H4 0.9500 C5 C10 1.404(2) C5 C6 1.516(2) C6 C7 1.526(2) C6 H6A 0.9900 C6 H6B 0.9900 C7 C8 1.528(2) C7 H7A 0.9900 C7 H7B 0.9900 C8 C14 1.516(2) C8 C9 1.539(2) C8 H8 1.0000 C9 C10 1.528(2) C9 C11 1.542(2) C9 H9 1.0000 C11 C12 1.543(2) C11 H11A 0.9900 C11 H11B 0.9900 C12 C13 1.531(2) C12 H12A 0.9900 C12 H12B 0.9900 C13 C17 1.534(2) C13 C18 1.538(2) C13 C14 1.546(2) C14 C15 1.535(2) C14 H14 1.0000 C15 C16 1.550(3) C15 H15A 0.9900 C15 H15B 0.9900 C16 C17 1.543(3) C16 H16A 0.9900 C16 H16B 0.9900 C17 O2 1.4440(19) C17 H17 1.0000 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C19 C20 1.385(3) C19 C28 1.430(3) C19 C29 1.509(3) C20 C21 1.420(3) C20 C30 1.510(3) C21 C22 1.362(3) C21 H21 0.9500 C22 C23 1.417(3) C22 H22 0.9500 C23 C24 1.414(3) C23 C28 1.428(3) C24 C25 1.371(3) C24 H24 0.9500 C25 C26 1.408(3) C25 H25 0.9500 C26 C27 1.368(3) C26 H26 0.9500 C27 C28 1.426(3) C27 H27 0.9500 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 O1 H1O 0.8400 O2 H2O 0.8400