#------------------------------------------------------------------------------ #$Date: 2026-06-02 01:32:02 +0100 (Tue, 02 Jun 2026) $ #$Revision: 306157 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064426.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_7064426 loop_ _publ_author_name 'Quan, Biyang' 'Guan, Peng' 'Chen, Fangfang' 'Ye, Longfei' 'Yue, Zhichen' 'Ma, Ruize' 'Zeng, Huifeng' _publ_section_title ; Influence of aggregation behavior of Eu (III) complexes with phosphine oxide auxiliary ligands on their photophysical properties ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ00642F _journal_year 2026 _chemical_formula_sum 'C60 H46 Eu F9 O8 P2 S3' _chemical_formula_weight 1376.05 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2rvzcz _audit_update_record ; 2026-05-29 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 91.025(14) _cell_angle_beta 103.571(14) _cell_angle_gamma 109.500(15) _cell_formula_units_Z 2 _cell_length_a 11.091(3) _cell_length_b 11.999(3) _cell_length_c 23.551(6) _cell_measurement_reflns_used 8919 _cell_measurement_temperature 150.(2) _cell_measurement_theta_max 66.7595 _cell_measurement_theta_min 3.9299 _cell_volume 2856.1(13) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1260)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker D8 VENTURE DUO PHOTON III' _diffrn_radiation_monochromator 'Helios MX Multilayer Optic' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0624 _diffrn_reflns_av_unetI/netI 0.0533 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 40059 _diffrn_reflns_theta_full 66.83 _diffrn_reflns_theta_max 66.83 _diffrn_reflns_theta_min 1.94 _diffrn_source 'Microfocus sealed tube' _diffrn_source_type 'Incoatec Ius 3.0' _exptl_absorpt_coefficient_mu 10.154 _exptl_absorpt_correction_T_max 0.50 _exptl_absorpt_correction_T_min 0.08 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination" J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985 ; _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.136 _refine_diff_density_min -0.648 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 748 _refine_ls_number_reflns 9947 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0547 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+2.4875P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1423 _refine_ls_wR_factor_ref 0.1473 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9428 _reflns_number_total 9947 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00642f1.cif _cod_data_source_block 251205d _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 2856.1(14) _cod_database_code 7064426 _shelx_res_file ; TITL E3_a.res in P-1 E3_a.res created by SHELXL-2018/3 at 16:31:21 on 22-Dec-2025 REM Old TITL E3 in P1 REM SHELXT solution in P-1: R1 0.127, Rweak 0.022, Alpha 0.060 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C59 Eu F13 O5 P2 S3 CELL 1.54178 11.0912 11.9992 23.5507 91.025 103.571 109.500 ZERR 2.000 0.0030 0.0033 0.0062 0.014 0.014 0.015 LATT 1 SFAC C H EU F O P S UNIT 120 92 2 18 16 4 6 ACTA TEMP -123.150 SIZE 0.08 0.12 0.23 L.S. 50 BOND $h htab EQIV $1 -x+1, -y+1, -z+1 HTAB C5 F8_$1 EQIV $2 -x+2, -y+2, -z+2 HTAB C37 F5_$2 EQIV $3 -x+2, -y+1, -z+2 HTAB C38 S3_$3 HTAB C42 S3 conf LIST 4 FMAP 2 PLAN 20 WGHT 0.097800 2.487500 FVAR 0.29207 EU1 3 0.678364 0.687671 0.741269 11.00000 0.03503 0.03655 = 0.04000 0.00375 0.01108 0.00853 S1 7 0.915776 0.714478 0.966730 11.00000 0.08442 0.08238 = 0.05518 -0.00716 0.01201 0.02591 S2 7 0.372930 0.900092 0.623918 11.00000 0.06063 0.05910 = 0.06101 0.00454 0.00349 0.02444 S3 7 0.658994 0.303321 0.843641 11.00000 0.06676 0.06502 = 0.08038 0.02280 0.01196 0.01807 P1 6 0.721130 0.775493 0.589630 11.00000 0.04698 0.04332 = 0.04421 0.00709 0.01584 0.01395 P2 6 0.485140 0.724621 0.851699 11.00000 0.04187 0.04409 = 0.04534 0.00457 0.01621 0.01167 F1 4 0.793641 0.344686 0.707321 11.00000 0.10591 0.06987 = 0.11570 -0.02700 0.04579 0.00887 F2 4 0.941673 0.470817 0.676249 11.00000 0.10330 0.09565 = 0.06971 0.02059 0.04293 0.06355 F3 4 0.996642 0.396897 0.755626 11.00000 0.13424 0.11600 = 0.07276 0.01127 0.02112 0.09467 F4 4 1.041781 1.106043 0.786516 11.00000 0.05391 0.08539 = 0.08815 -0.00223 0.02231 -0.00994 F5 4 0.930963 1.176554 0.830196 11.00000 0.07674 0.05488 = 0.09934 -0.02084 -0.00638 0.01494 F6 4 0.996320 1.038190 0.864828 11.00000 0.07061 0.07524 = 0.06735 0.00029 -0.00923 0.00888 F7 4 0.142594 0.368861 0.657518 11.00000 0.04085 0.08745 = 0.10605 0.02480 0.01180 0.00458 F8 4 0.246510 0.424838 0.592561 11.00000 0.06668 0.15814 = 0.06001 -0.01153 0.00092 0.00744 F9 4 0.209082 0.549625 0.643119 11.00000 0.06941 0.07851 = 0.16018 0.00939 -0.02473 0.03050 O1 5 0.720915 0.725180 0.647474 11.00000 0.05138 0.05176 = 0.05023 0.01222 0.02199 0.01521 O2 5 0.562681 0.722637 0.807872 11.00000 0.04005 0.05665 = 0.04741 0.00529 0.01536 0.01442 O3 5 0.828725 0.687806 0.837155 11.00000 0.04794 0.04685 = 0.04675 0.00280 0.00817 0.01338 O4 5 0.821939 0.590603 0.725197 11.00000 0.05403 0.05846 = 0.04810 0.00909 0.01587 0.02722 O5 5 0.576915 0.831667 0.699934 11.00000 0.04442 0.03997 = 0.05253 0.00496 0.01111 0.01274 O6 5 0.832814 0.881673 0.772296 11.00000 0.03901 0.04220 = 0.05933 0.00235 0.00899 0.00740 O7 5 0.608812 0.491356 0.777024 11.00000 0.04242 0.04385 = 0.06161 0.00748 0.00881 0.00829 O8 5 0.465151 0.571984 0.684321 11.00000 0.04455 0.04399 = 0.05037 0.00489 0.00582 0.00639 C1 1 0.453685 0.669473 0.548439 11.00000 0.05350 0.05891 = 0.06922 0.01021 0.01821 0.01922 AFIX 43 H1 2 0.451989 0.686980 0.587682 11.00000 -1.20000 AFIX 0 C2 1 0.335218 0.611961 0.504831 11.00000 0.05305 0.06349 = 0.08615 0.01704 0.00816 0.01821 AFIX 43 H2 2 0.252885 0.590996 0.514840 11.00000 -1.20000 AFIX 0 C3 1 0.337403 0.585918 0.448139 11.00000 0.06713 0.05371 = 0.08417 0.01115 -0.01267 0.00844 AFIX 43 H3 2 0.257142 0.549417 0.418773 11.00000 -1.20000 AFIX 0 C4 1 0.457617 0.613410 0.434329 11.00000 0.09037 0.07559 = 0.06915 -0.00708 0.00696 0.01547 AFIX 43 H4 2 0.460071 0.592368 0.395644 11.00000 -1.20000 AFIX 0 C5 1 0.573544 0.670824 0.475946 11.00000 0.06789 0.07540 = 0.05833 -0.00507 0.01758 0.01392 AFIX 43 H5 2 0.655420 0.690841 0.465578 11.00000 -1.20000 AFIX 0 C6 1 0.572353 0.699766 0.532710 11.00000 0.05389 0.04119 = 0.05241 0.00718 0.01077 0.01537 C7 1 0.858749 0.767193 0.563749 11.00000 0.04485 0.04976 = 0.04506 0.00756 0.01278 0.01528 C8 1 0.923283 0.691547 0.587629 11.00000 0.05063 0.05708 = 0.05445 0.01371 0.01168 0.01671 AFIX 43 H8 2 0.899884 0.649440 0.619475 11.00000 -1.20000 AFIX 0 C9 1 1.021839 0.677745 0.564845 11.00000 0.05727 0.08327 = 0.08189 0.01821 0.02040 0.03502 AFIX 43 H9 2 1.064857 0.624515 0.580628 11.00000 -1.20000 AFIX 0 C10 1 1.058841 0.740480 0.519272 11.00000 0.05896 0.07819 = 0.07187 0.01311 0.02516 0.02517 AFIX 43 H10 2 1.126173 0.729545 0.503665 11.00000 -1.20000 AFIX 0 C11 1 0.997485 0.819323 0.496425 11.00000 0.05769 0.07412 = 0.05985 0.02021 0.02655 0.02148 AFIX 43 H11 2 1.023426 0.863311 0.465501 11.00000 -1.20000 AFIX 0 C12 1 0.899388 0.833456 0.518643 11.00000 0.06123 0.06379 = 0.05469 0.01881 0.02481 0.02445 AFIX 43 H12 2 0.858400 0.888468 0.503479 11.00000 -1.20000 AFIX 0 C13 1 0.743257 0.930892 0.593661 11.00000 0.05244 0.04557 = 0.04832 0.01052 0.02354 0.01433 C14 1 0.664566 0.978537 0.554014 11.00000 0.05436 0.05198 = 0.06415 0.00933 0.01392 0.01480 AFIX 43 H14 2 0.593793 0.928001 0.523488 11.00000 -1.20000 AFIX 0 C15 1 0.689490 1.100051 0.559066 11.00000 0.06253 0.05495 = 0.08183 0.01651 0.02447 0.02245 AFIX 43 H15 2 0.634972 1.132565 0.532305 11.00000 -1.20000 AFIX 0 C16 1 0.791364 1.172283 0.602067 11.00000 0.08497 0.04805 = 0.06340 0.00816 0.03547 0.01608 AFIX 43 H16 2 0.807756 1.255371 0.605129 11.00000 -1.20000 AFIX 0 C17 1 0.871400 1.127435 0.641334 11.00000 0.07968 0.05306 = 0.05186 0.00006 0.02104 0.00386 AFIX 43 H17 2 0.942292 1.179468 0.671314 11.00000 -1.20000 AFIX 0 C18 1 0.849065 1.006203 0.637375 11.00000 0.06562 0.05292 = 0.04817 0.00656 0.01471 0.01441 AFIX 43 H18 2 0.905113 0.975010 0.664086 11.00000 -1.20000 AFIX 0 C19 1 0.345848 0.770321 0.820584 11.00000 0.03899 0.04352 = 0.05216 0.00581 0.01576 0.00904 C20 1 0.306842 0.766800 0.760635 11.00000 0.05243 0.08050 = 0.06225 0.00633 0.01874 0.02525 AFIX 43 H20 2 0.354341 0.743196 0.736896 11.00000 -1.20000 AFIX 0 C21 1 0.197424 0.797846 0.734411 11.00000 0.05621 0.11960 = 0.06842 0.02080 0.02149 0.03605 AFIX 43 H21 2 0.171463 0.796323 0.692905 11.00000 -1.20000 AFIX 0 C22 1 0.127962 0.830223 0.768046 11.00000 0.04327 0.07488 = 0.09411 0.03172 0.02199 0.02191 AFIX 43 H22 2 0.052949 0.850249 0.749931 11.00000 -1.20000 AFIX 0 C23 1 0.166012 0.834119 0.828446 11.00000 0.05255 0.05479 = 0.07814 0.00620 0.02847 0.01729 AFIX 43 H23 2 0.117851 0.857533 0.851901 11.00000 -1.20000 AFIX 0 C24 1 0.275468 0.803541 0.854914 11.00000 0.05465 0.05208 = 0.06142 0.00873 0.02425 0.01890 AFIX 43 H24 2 0.301616 0.805532 0.896439 11.00000 -1.20000 AFIX 0 C25 1 0.589437 0.825133 0.915583 11.00000 0.05506 0.05035 = 0.04507 0.00904 0.01243 0.01719 C26 1 0.714526 0.897057 0.912862 11.00000 0.06059 0.05373 = 0.05764 -0.00008 0.01380 0.01014 AFIX 43 H26 2 0.742757 0.891221 0.878185 11.00000 -1.20000 AFIX 0 C27 1 0.799054 0.977608 0.960335 11.00000 0.06736 0.06458 = 0.06440 -0.00402 0.00170 0.00859 AFIX 43 H27 2 0.885490 1.025015 0.958369 11.00000 -1.20000 AFIX 0 C28 1 0.757990 0.988973 1.010228 11.00000 0.08326 0.07052 = 0.06290 -0.01346 -0.00073 0.01878 AFIX 43 H28 2 0.814673 1.046063 1.042170 11.00000 -1.20000 AFIX 0 C29 1 0.635409 0.917784 1.013561 11.00000 0.11042 0.09634 = 0.05036 0.00136 0.01716 0.04618 AFIX 43 H29 2 0.607571 0.925212 1.048195 11.00000 -1.20000 AFIX 0 C30 1 0.550097 0.834016 0.966747 11.00000 0.06636 0.07603 = 0.05063 0.00783 0.02158 0.02479 AFIX 43 H30 2 0.465838 0.783569 0.969949 11.00000 -1.20000 AFIX 0 C31 1 0.419744 0.580995 0.877255 11.00000 0.05023 0.04430 = 0.05300 0.00710 0.02034 0.01200 C32 1 0.287901 0.513647 0.858103 11.00000 0.05757 0.04810 = 0.10267 0.01694 0.01758 0.00824 AFIX 43 H32 2 0.228579 0.544130 0.832979 11.00000 -1.20000 AFIX 0 C33 1 0.242081 0.401377 0.875580 11.00000 0.07075 0.05693 = 0.13754 0.02174 0.03426 0.01149 AFIX 43 H33 2 0.150834 0.354704 0.862297 11.00000 -1.20000 AFIX 0 C34 1 0.326862 0.356138 0.912005 11.00000 0.09168 0.05083 = 0.09831 0.02358 0.04554 0.02197 AFIX 43 H34 2 0.293746 0.280265 0.925289 11.00000 -1.20000 AFIX 0 C35 1 0.459191 0.421212 0.928953 11.00000 0.09439 0.06734 = 0.08644 0.03228 0.01916 0.03171 AFIX 43 H35 2 0.518826 0.388789 0.952435 11.00000 -1.20000 AFIX 0 C36 1 0.506813 0.535288 0.911790 11.00000 0.06003 0.05816 = 0.08038 0.02031 0.01557 0.01646 AFIX 43 H36 2 0.598539 0.580935 0.923857 11.00000 -1.20000 AFIX 0 C37 1 1.033404 0.699045 1.024930 11.00000 0.11803 0.07539 = 0.04817 -0.00636 0.00565 0.01211 AFIX 43 H37 2 1.043131 0.725614 1.064537 11.00000 -1.20000 AFIX 0 C38 1 1.108466 0.646586 1.008824 11.00000 0.10040 0.07189 = 0.05951 0.00827 -0.00815 0.01836 AFIX 43 H38 2 1.178651 0.631865 1.035707 11.00000 -1.20000 AFIX 0 C39 1 1.075610 0.614837 0.949033 11.00000 0.05865 0.06024 = 0.05028 0.00891 0.00070 0.01991 AFIX 43 H39 2 1.120255 0.575792 0.930566 11.00000 -1.20000 AFIX 0 C40 1 0.968204 0.646837 0.918319 11.00000 0.05270 0.04739 = 0.05021 0.00485 0.00877 0.00606 C41 1 0.902556 0.629413 0.854846 11.00000 0.03789 0.04544 = 0.04777 0.00830 0.01015 0.00721 C42 1 0.929018 0.549709 0.818814 11.00000 0.04035 0.04933 = 0.05560 0.00623 0.01228 0.00817 AFIX 23 H42A 2 1.026434 0.572512 0.827890 11.00000 -1.20000 H42B 2 0.895218 0.470203 0.832331 11.00000 -1.20000 AFIX 0 C43 1 0.884308 0.535323 0.759028 11.00000 0.04108 0.05053 = 0.05212 0.00683 0.01241 0.01325 C44 1 0.907628 0.437976 0.725359 11.00000 0.07263 0.07063 = 0.05546 0.00749 0.01931 0.03931 C45 1 0.312795 1.012076 0.608372 11.00000 0.07409 0.07585 = 0.06687 0.01059 0.00636 0.03971 AFIX 43 H45 2 0.233982 1.003734 0.579241 11.00000 -1.20000 AFIX 0 C46 1 0.390531 1.114608 0.642431 11.00000 0.08418 0.06866 = 0.07989 0.01590 0.01302 0.03934 AFIX 43 H46 2 0.372268 1.186541 0.639904 11.00000 -1.20000 AFIX 0 C47 1 0.501923 1.102916 0.682193 11.00000 0.07405 0.05807 = 0.05763 0.00517 0.01317 0.02966 AFIX 43 H47 2 0.567045 1.166449 0.708994 11.00000 -1.20000 AFIX 0 C48 1 0.505922 0.991296 0.677999 11.00000 0.04899 0.05109 = 0.05000 0.00968 0.01870 0.01725 C49 1 0.600590 0.939573 0.711080 11.00000 0.04677 0.04617 = 0.04626 0.00859 0.01849 0.01757 C50 1 0.715580 1.016693 0.752919 11.00000 0.05299 0.04203 = 0.05039 0.00497 0.01724 0.01237 AFIX 23 H50A 2 0.751087 1.089221 0.733935 11.00000 -1.20000 H50B 2 0.685015 1.041110 0.785757 11.00000 -1.20000 AFIX 0 C51 1 0.819906 0.981795 0.777374 11.00000 0.04319 0.04698 = 0.04734 0.00372 0.01484 0.00678 C52 1 0.946469 1.076238 0.814518 11.00000 0.05108 0.04742 = 0.06022 -0.00208 0.01080 0.00558 C53 1 0.593761 0.164397 0.861412 11.00000 0.09413 0.05896 = 0.07551 0.02319 0.01910 0.03186 AFIX 43 H53 2 0.643944 0.125837 0.886597 11.00000 -1.20000 AFIX 0 C54 1 0.464853 0.114233 0.836584 11.00000 0.09086 0.04867 = 0.07469 0.01619 0.02596 0.01354 AFIX 43 H54 2 0.415974 0.035692 0.842647 11.00000 -1.20000 AFIX 0 C55 1 0.403315 0.185311 0.800023 11.00000 0.05204 0.04096 = 0.04483 0.00954 0.02064 0.01308 AFIX 23 H55A 2 0.333118 0.198216 0.815712 11.00000 -1.20000 H55B 2 0.363527 0.145679 0.759439 11.00000 -1.20000 AFIX 0 C56 1 0.510945 0.300494 0.800966 11.00000 0.05231 0.04298 = 0.05453 0.00649 0.01733 0.01220 C57 1 0.505175 0.402873 0.769008 11.00000 0.04750 0.03997 = 0.05259 0.00473 0.01701 0.00797 C58 1 0.383364 0.395086 0.729083 11.00000 0.04234 0.04208 = 0.06758 0.00515 0.01644 0.00901 AFIX 23 H58A 2 0.349501 0.316948 0.705354 11.00000 -1.20000 H58B 2 0.320249 0.392767 0.752983 11.00000 -1.20000 AFIX 0 C59 1 0.375447 0.477940 0.690613 11.00000 0.03864 0.04543 = 0.05147 -0.00093 0.01112 0.00767 C60 1 0.242672 0.453884 0.646277 11.00000 0.04587 0.06000 = 0.06153 0.00353 0.00619 0.01115 HKLF 4 REM E3_a.res in P-1 REM wR2 = 0.147273, GooF = S = 1.05716, Restrained GooF = 1.05716 for all data REM R1 = 0.054679 for 9428 Fo > 4sig(Fo) and 0.057622 for all 9947 data REM 748 parameters refined using 0 restraints END WGHT 0.0978 2.4875 REM Instructions for potential hydrogen bonds HTAB C5 F8_$1 HTAB C37 F5_$2 HTAB C38 S3_$3 HTAB C42 S3 REM Highest difference peak 1.136, deepest hole -0.648, 1-sigma level 0.114 Q1 1 0.5983 0.6680 0.7530 11.00000 0.05 1.14 Q2 1 0.7527 0.7042 0.7295 11.00000 0.05 0.86 Q3 1 0.6211 0.6401 0.7097 11.00000 0.05 0.84 Q4 1 0.7433 0.7439 0.7744 11.00000 0.05 0.70 Q5 1 0.5477 0.7710 0.8813 11.00000 0.05 0.54 Q6 1 0.3606 0.1700 0.7875 11.00000 0.05 0.52 Q7 1 0.6437 0.7395 0.5629 11.00000 0.05 0.52 Q8 1 0.5295 0.6993 0.7564 11.00000 0.05 0.51 Q9 1 0.4335 0.2387 0.8029 11.00000 0.05 0.50 Q10 1 0.7977 0.7778 0.5781 11.00000 0.05 0.49 Q11 1 0.4349 0.1892 0.7924 11.00000 0.05 0.48 Q12 1 0.4208 0.1815 0.8219 11.00000 0.05 0.48 Q13 1 0.2923 0.3331 0.7202 11.00000 0.05 0.47 Q14 1 0.9082 0.9066 0.7797 11.00000 0.05 0.46 Q15 1 0.5155 0.7295 0.8213 11.00000 0.05 0.44 Q16 1 0.1837 0.4443 0.6781 11.00000 0.05 0.42 Q17 1 0.3761 0.7613 0.7213 11.00000 0.05 0.42 Q18 1 0.2283 0.4991 0.5985 11.00000 0.05 0.42 Q19 1 0.7116 0.8634 0.7384 11.00000 0.05 0.41 Q20 1 0.6311 0.6249 0.8197 11.00000 0.05 0.39 ; _shelx_res_checksum 91144 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu1 0.67836(2) 0.68767(2) 0.74127(2) 0.03795(11) Uani d . . . 1 . . S S1 0.91578(19) 0.71448(17) 0.96673(7) 0.0760(4) Uani d . . . 1 . . S S2 0.37293(15) 0.90009(13) 0.62392(6) 0.0615(3) Uani d . . . 1 . . S S3 0.65899(17) 0.30332(14) 0.84364(8) 0.0730(4) Uani d . . . 1 . . P P1 0.72113(12) 0.77549(10) 0.58963(5) 0.0445(3) Uani d . . . 1 . . P P2 0.48514(12) 0.72462(10) 0.85170(5) 0.0437(3) Uani d . . . 1 . . F F1 0.7936(5) 0.3447(4) 0.7073(2) 0.1002(15) Uani d . . . 1 . . F F2 0.9417(4) 0.4708(4) 0.67625(16) 0.0782(10) Uani d . . . 1 . . F F3 0.9966(5) 0.3969(4) 0.75563(18) 0.0953(14) Uani d . . . 1 . . F F4 1.0418(4) 1.1060(4) 0.78652(19) 0.0841(11) Uani d . . . 1 . . F F5 0.9310(4) 1.1766(3) 0.8302(2) 0.0846(12) Uani d . . . 1 . . F F6 0.9963(4) 1.0382(3) 0.86483(17) 0.0802(11) Uani d . . . 1 . . F F7 0.1426(3) 0.3689(4) 0.6575(2) 0.0838(11) Uani d . . . 1 . . F F8 0.2465(4) 0.4248(5) 0.59256(18) 0.1062(16) Uani d . . . 1 . . F F9 0.2091(4) 0.5496(4) 0.6431(3) 0.1111(19) Uani d . . . 1 . . O O1 0.7209(3) 0.7252(3) 0.64747(15) 0.0501(8) Uani d . . . 1 . . O O2 0.5627(3) 0.7226(3) 0.80787(15) 0.0479(7) Uani d . . . 1 . . O O3 0.8287(3) 0.6878(3) 0.83716(15) 0.0487(7) Uani d . . . 1 . . O O4 0.8219(4) 0.5906(3) 0.72520(15) 0.0510(8) Uani d . . . 1 . . O O5 0.5769(3) 0.8317(3) 0.69993(15) 0.0464(7) Uani d . . . 1 . . O O6 0.8328(3) 0.8817(3) 0.77230(16) 0.0493(8) Uani d . . . 1 . . O O7 0.6088(3) 0.4914(3) 0.77702(16) 0.0518(8) Uani d . . . 1 . . O O8 0.4652(3) 0.5720(3) 0.68432(15) 0.0498(8) Uani d . . . 1 . . C C1 0.4537(6) 0.6695(5) 0.5484(3) 0.0601(13) Uani d . . . 1 . . H H1 0.451989 0.686980 0.587682 0.072000 Uiso calc U . R 1 . . C C2 0.3352(6) 0.6120(6) 0.5048(3) 0.0697(16) Uani d . . . 1 . . H H2 0.252885 0.590996 0.514840 0.084000 Uiso calc U . R 1 . . C C3 0.3374(7) 0.5859(6) 0.4481(3) 0.077(2) Uani d . . . 1 . . H H3 0.257142 0.549417 0.418773 0.093000 Uiso calc U . R 1 . . C C4 0.4576(8) 0.6134(7) 0.4343(3) 0.084(2) Uani d . . . 1 . . H H4 0.460071 0.592368 0.395644 0.101000 Uiso calc U . R 1 . . C C5 0.5735(7) 0.6708(6) 0.4759(3) 0.0700(16) Uani d . . . 1 . . H H5 0.655420 0.690841 0.465578 0.084000 Uiso calc U . R 1 . . C C6 0.5724(5) 0.6998(4) 0.5327(2) 0.0499(11) Uani d . . . 1 . . C C7 0.8587(5) 0.7672(4) 0.5637(2) 0.0466(10) Uani d . . . 1 . . C C8 0.9233(5) 0.6915(5) 0.5876(2) 0.0548(12) Uani d . . . 1 . . H H8 0.899884 0.649440 0.619475 0.066000 Uiso calc U . R 1 . . C C9 1.0218(6) 0.6777(7) 0.5648(3) 0.0708(16) Uani d . . . 1 . . H H9 1.064857 0.624515 0.580628 0.085000 Uiso calc U . R 1 . . C C10 1.0588(6) 0.7405(6) 0.5193(3) 0.0678(15) Uani d . . . 1 . . H H10 1.126173 0.729545 0.503665 0.081000 Uiso calc U . R 1 . . C C11 0.9975(6) 0.8193(6) 0.4964(3) 0.0620(14) Uani d . . . 1 . . H H11 1.023426 0.863311 0.465501 0.074000 Uiso calc U . R 1 . . C C12 0.8994(6) 0.8335(5) 0.5186(2) 0.0573(13) Uani d . . . 1 . . H H12 0.858400 0.888468 0.503479 0.069000 Uiso calc U . R 1 . . C C13 0.7433(5) 0.9309(4) 0.5937(2) 0.0475(10) Uani d . . . 1 . . C C14 0.6646(6) 0.9785(5) 0.5540(3) 0.0580(13) Uani d . . . 1 . . H H14 0.593793 0.928001 0.523488 0.070000 Uiso calc U . R 1 . . C C15 0.6895(6) 1.1001(5) 0.5591(3) 0.0647(14) Uani d . . . 1 . . H H15 0.634972 1.132565 0.532305 0.078000 Uiso calc U . R 1 . . C C16 0.7914(7) 1.1723(5) 0.6021(3) 0.0643(15) Uani d . . . 1 . . H H16 0.807756 1.255371 0.605129 0.077000 Uiso calc U . R 1 . . C C17 0.8714(7) 1.1274(5) 0.6413(3) 0.0659(15) Uani d . . . 1 . . H H17 0.942292 1.179468 0.671314 0.079000 Uiso calc U . R 1 . . C C18 0.8491(6) 1.0062(5) 0.6374(2) 0.0571(13) Uani d . . . 1 . . H H18 0.905113 0.975010 0.664086 0.069000 Uiso calc U . R 1 . . C C19 0.3458(5) 0.7703(4) 0.8206(2) 0.0455(10) Uani d . . . 1 . . C C20 0.3068(6) 0.7668(6) 0.7606(3) 0.0638(14) Uani d . . . 1 . . H H20 0.354341 0.743196 0.736896 0.077000 Uiso calc U . R 1 . . C C21 0.1974(7) 0.7978(8) 0.7344(3) 0.0788(19) Uani d . . . 1 . . H H21 0.171463 0.796323 0.692905 0.095000 Uiso calc U . R 1 . . C C22 0.1280(6) 0.8302(6) 0.7680(3) 0.0693(17) Uani d . . . 1 . . H H22 0.052949 0.850249 0.749931 0.083000 Uiso calc U . R 1 . . C C23 0.1660(6) 0.8341(5) 0.8284(3) 0.0601(14) Uani d . . . 1 . . H H23 0.117851 0.857533 0.851901 0.072000 Uiso calc U . R 1 . . C C24 0.2755(5) 0.8035(5) 0.8549(3) 0.0543(12) Uani d . . . 1 . . H H24 0.301616 0.805532 0.896439 0.065000 Uiso calc U . R 1 . . C C25 0.5894(5) 0.8251(5) 0.9156(2) 0.0505(11) Uani d . . . 1 . . C C26 0.7145(6) 0.8971(5) 0.9129(3) 0.0602(13) Uani d . . . 1 . . H H26 0.742757 0.891221 0.878185 0.072000 Uiso calc U . R 1 . . C C27 0.7991(7) 0.9776(6) 0.9603(3) 0.0720(17) Uani d . . . 1 . . H H27 0.885490 1.025015 0.958369 0.086000 Uiso calc U . R 1 . . C C28 0.7580(8) 0.9890(6) 1.0102(3) 0.0780(19) Uani d . . . 1 . . H H28 0.814673 1.046063 1.042170 0.094000 Uiso calc U . R 1 . . C C29 0.6354(9) 0.9178(8) 1.0136(3) 0.084(2) Uani d . . . 1 . . H H29 0.607571 0.925212 1.048195 0.100000 Uiso calc U . R 1 . . C C30 0.5501(6) 0.8340(6) 0.9667(3) 0.0631(14) Uani d . . . 1 . . H H30 0.465838 0.783569 0.969949 0.076000 Uiso calc U . R 1 . . C C31 0.4197(5) 0.5810(4) 0.8773(2) 0.0490(11) Uani d . . . 1 . . C C32 0.2879(6) 0.5136(5) 0.8581(3) 0.0725(17) Uani d . . . 1 . . H H32 0.228579 0.544130 0.832979 0.087000 Uiso calc U . R 1 . . C C33 0.2421(8) 0.4014(6) 0.8756(4) 0.090(2) Uani d . . . 1 . . H H33 0.150834 0.354704 0.862297 0.108000 Uiso calc U . R 1 . . C C34 0.3269(8) 0.3561(6) 0.9120(4) 0.0770(18) Uani d . . . 1 . . H H34 0.293746 0.280265 0.925289 0.092000 Uiso calc U . R 1 . . C C35 0.4592(8) 0.4212(6) 0.9290(3) 0.082(2) Uani d . . . 1 . . H H35 0.518826 0.388789 0.952435 0.099000 Uiso calc U . R 1 . . C C36 0.5068(6) 0.5353(6) 0.9118(3) 0.0675(15) Uani d . . . 1 . . H H36 0.598539 0.580935 0.923857 0.081000 Uiso calc U . R 1 . . C C37 1.0334(9) 0.6990(7) 1.0249(3) 0.089(2) Uani d . . . 1 . . H H37 1.043131 0.725614 1.064537 0.107000 Uiso calc U . R 1 . . C C38 1.1085(9) 0.6466(7) 1.0088(3) 0.085(2) Uani d . . . 1 . . H H38 1.178651 0.631865 1.035707 0.102000 Uiso calc U . R 1 . . C C39 1.0756(6) 0.6148(5) 0.9490(2) 0.0589(13) Uani d . . . 1 . . H H39 1.120255 0.575792 0.930566 0.071000 Uiso calc U . R 1 . . C C40 0.9682(5) 0.6468(5) 0.9183(2) 0.0538(12) Uani d . . . 1 . . C C41 0.9026(5) 0.6294(4) 0.8548(2) 0.0457(10) Uani d . . . 1 . . C C42 0.9290(5) 0.5497(5) 0.8188(2) 0.0503(11) Uani d . . . 1 . . H H42A 1.026434 0.572512 0.827890 0.060000 Uiso calc U . R 1 . . H H42B 0.895218 0.470203 0.832331 0.060000 Uiso calc U . R 1 . . C C43 0.8843(5) 0.5353(5) 0.7590(2) 0.0485(11) Uani d . . . 1 . . C C44 0.9076(6) 0.4380(6) 0.7254(3) 0.0620(14) Uani d . . . 1 . . C C45 0.3128(7) 1.0121(6) 0.6084(3) 0.0707(16) Uani d . . . 1 . . H H45 0.233982 1.003734 0.579241 0.085000 Uiso calc U . R 1 . . C C46 0.3905(8) 1.1146(7) 0.6424(3) 0.0755(18) Uani d . . . 1 . . H H46 0.372268 1.186541 0.639904 0.091000 Uiso calc U . R 1 . . C C47 0.5019(7) 1.1029(5) 0.6822(3) 0.0622(14) Uani d . . . 1 . . H H47 0.567045 1.166449 0.708994 0.075000 Uiso calc U . R 1 . . C C48 0.5059(5) 0.9913(5) 0.6780(2) 0.0489(11) Uani d . . . 1 . . C C49 0.6006(5) 0.9396(4) 0.7111(2) 0.0448(10) Uani d . . . 1 . . C C50 0.7156(5) 1.0167(4) 0.7529(2) 0.0488(11) Uani d . . . 1 . . H H50A 0.751087 1.089221 0.733935 0.059000 Uiso calc U . R 1 . . H H50B 0.685015 1.041110 0.785757 0.059000 Uiso calc U . R 1 . . C C51 0.8199(5) 0.9818(4) 0.7774(2) 0.0476(11) Uani d . . . 1 . . C C52 0.9465(5) 1.0762(5) 0.8145(3) 0.0566(13) Uani d . . . 1 . . C C53 0.5938(8) 0.1644(6) 0.8614(3) 0.0751(18) Uani d . . . 1 . . H H53 0.643944 0.125837 0.886597 0.090000 Uiso calc U . R 1 . . C C54 0.4649(8) 0.1142(6) 0.8366(3) 0.0732(17) Uani d . . . 1 . . H H54 0.415974 0.035692 0.842647 0.088000 Uiso calc U . R 1 . . C C55 0.4033(5) 0.1853(4) 0.8000(2) 0.0452(10) Uani d . . . 1 . . H H55A 0.333118 0.198216 0.815712 0.054000 Uiso calc U . R 1 . . H H55B 0.363527 0.145679 0.759439 0.054000 Uiso calc U . R 1 . . C C56 0.5109(5) 0.3005(4) 0.8010(2) 0.0504(11) Uani d . . . 1 . . C C57 0.5052(5) 0.4029(4) 0.7690(2) 0.0478(11) Uani d . . . 1 . . C C58 0.3834(5) 0.3951(4) 0.7291(2) 0.0517(11) Uani d . . . 1 . . H H58A 0.349501 0.316948 0.705354 0.062000 Uiso calc U . R 1 . . H H58B 0.320249 0.392767 0.752983 0.062000 Uiso calc U . R 1 . . C C59 0.3754(5) 0.4779(4) 0.6906(2) 0.0471(10) Uani d . . . 1 . . C C60 0.2427(5) 0.4539(5) 0.6463(3) 0.0591(13) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu1 0.03503(16) 0.03655(16) 0.04000(16) 0.00853(11) 0.01108(10) 0.00375(10) S1 0.0844(11) 0.0824(10) 0.0552(8) 0.0259(9) 0.0120(7) -0.0072(7) S2 0.0606(8) 0.0591(7) 0.0610(8) 0.0244(6) 0.0035(6) 0.0045(6) S3 0.0668(9) 0.0650(9) 0.0804(10) 0.0181(7) 0.0120(7) 0.0228(7) P1 0.0470(6) 0.0433(6) 0.0442(6) 0.0139(5) 0.0158(5) 0.0071(5) P2 0.0419(6) 0.0441(6) 0.0453(6) 0.0117(5) 0.0162(5) 0.0046(5) F1 0.106(3) 0.070(2) 0.116(3) 0.009(2) 0.046(3) -0.027(2) F2 0.103(3) 0.096(3) 0.070(2) 0.064(2) 0.043(2) 0.0206(19) F3 0.134(4) 0.116(3) 0.073(2) 0.095(3) 0.021(2) 0.011(2) F4 0.0539(19) 0.085(3) 0.088(3) -0.0099(18) 0.0223(18) -0.002(2) F5 0.077(2) 0.0549(19) 0.099(3) 0.0149(17) -0.006(2) -0.0208(18) F6 0.071(2) 0.075(2) 0.067(2) 0.0089(18) -0.0092(17) 0.0003(17) F7 0.0409(17) 0.087(3) 0.106(3) 0.0046(17) 0.0118(17) 0.025(2) F8 0.067(2) 0.158(5) 0.060(2) 0.007(3) 0.0009(18) -0.012(2) F9 0.069(3) 0.079(3) 0.160(5) 0.030(2) -0.025(3) 0.009(3) O1 0.0514(19) 0.0518(18) 0.0502(18) 0.0152(15) 0.0220(15) 0.0122(15) O2 0.0401(16) 0.0567(19) 0.0474(17) 0.0144(14) 0.0154(14) 0.0053(14) O3 0.0479(18) 0.0468(17) 0.0467(17) 0.0134(15) 0.0082(14) 0.0028(14) O4 0.054(2) 0.058(2) 0.0481(18) 0.0272(17) 0.0159(15) 0.0091(15) O5 0.0444(17) 0.0400(17) 0.0525(18) 0.0127(14) 0.0111(14) 0.0050(13) O6 0.0390(16) 0.0422(17) 0.059(2) 0.0074(13) 0.0090(14) 0.0023(14) O7 0.0424(18) 0.0438(17) 0.062(2) 0.0083(14) 0.0088(15) 0.0075(15) O8 0.0446(18) 0.0440(17) 0.0504(18) 0.0064(14) 0.0058(14) 0.0049(14) C1 0.054(3) 0.059(3) 0.069(3) 0.019(3) 0.018(3) 0.010(3) C2 0.053(3) 0.063(3) 0.086(5) 0.018(3) 0.008(3) 0.017(3) C3 0.067(4) 0.054(3) 0.084(5) 0.008(3) -0.013(3) 0.011(3) C4 0.090(5) 0.076(4) 0.069(4) 0.015(4) 0.007(4) -0.007(3) C5 0.068(4) 0.075(4) 0.058(3) 0.014(3) 0.018(3) -0.005(3) C6 0.054(3) 0.041(2) 0.052(3) 0.015(2) 0.011(2) 0.007(2) C7 0.045(2) 0.050(3) 0.045(2) 0.015(2) 0.013(2) 0.008(2) C8 0.051(3) 0.057(3) 0.054(3) 0.017(2) 0.012(2) 0.014(2) C9 0.057(3) 0.083(4) 0.082(4) 0.035(3) 0.020(3) 0.018(3) C10 0.059(3) 0.078(4) 0.072(4) 0.025(3) 0.025(3) 0.013(3) C11 0.058(3) 0.074(4) 0.060(3) 0.021(3) 0.027(3) 0.020(3) C12 0.061(3) 0.064(3) 0.055(3) 0.024(3) 0.025(2) 0.019(2) C13 0.052(3) 0.046(2) 0.048(3) 0.014(2) 0.024(2) 0.011(2) C14 0.054(3) 0.052(3) 0.064(3) 0.015(2) 0.014(2) 0.009(2) C15 0.063(3) 0.055(3) 0.082(4) 0.022(3) 0.024(3) 0.017(3) C16 0.085(4) 0.048(3) 0.063(3) 0.016(3) 0.035(3) 0.008(2) C17 0.080(4) 0.053(3) 0.052(3) 0.004(3) 0.021(3) 0.000(2) C18 0.066(3) 0.053(3) 0.048(3) 0.014(2) 0.015(2) 0.007(2) C19 0.039(2) 0.044(2) 0.052(3) 0.0090(19) 0.016(2) 0.0058(19) C20 0.052(3) 0.080(4) 0.062(3) 0.025(3) 0.019(3) 0.006(3) C21 0.056(3) 0.120(6) 0.068(4) 0.036(4) 0.021(3) 0.021(4) C22 0.043(3) 0.075(4) 0.094(5) 0.022(3) 0.022(3) 0.032(3) C23 0.053(3) 0.055(3) 0.078(4) 0.017(2) 0.028(3) 0.006(3) C24 0.055(3) 0.052(3) 0.061(3) 0.019(2) 0.024(2) 0.009(2) C25 0.055(3) 0.050(3) 0.045(3) 0.017(2) 0.012(2) 0.009(2) C26 0.061(3) 0.054(3) 0.058(3) 0.010(3) 0.014(3) 0.000(2) C27 0.067(4) 0.065(4) 0.064(4) 0.009(3) 0.002(3) -0.004(3) C28 0.083(5) 0.071(4) 0.063(4) 0.019(4) -0.001(3) -0.013(3) C29 0.110(6) 0.096(5) 0.050(3) 0.046(5) 0.017(4) 0.001(3) C30 0.066(3) 0.076(4) 0.051(3) 0.025(3) 0.022(3) 0.008(3) C31 0.050(3) 0.044(2) 0.053(3) 0.012(2) 0.020(2) 0.007(2) C32 0.058(3) 0.048(3) 0.103(5) 0.008(3) 0.018(3) 0.017(3) C33 0.071(4) 0.057(4) 0.138(7) 0.011(3) 0.034(4) 0.022(4) C34 0.092(5) 0.051(3) 0.098(5) 0.022(3) 0.046(4) 0.024(3) C35 0.094(5) 0.067(4) 0.086(5) 0.032(4) 0.019(4) 0.032(3) C36 0.060(3) 0.058(3) 0.080(4) 0.016(3) 0.016(3) 0.020(3) C37 0.118(6) 0.075(4) 0.048(3) 0.012(4) 0.006(4) -0.006(3) C38 0.100(5) 0.072(4) 0.060(4) 0.018(4) -0.008(4) 0.008(3) C39 0.059(3) 0.060(3) 0.050(3) 0.020(3) 0.001(2) 0.009(2) C40 0.053(3) 0.047(3) 0.050(3) 0.006(2) 0.009(2) 0.005(2) C41 0.038(2) 0.045(2) 0.048(2) 0.0072(19) 0.0101(19) 0.0083(19) C42 0.040(2) 0.049(3) 0.056(3) 0.008(2) 0.012(2) 0.006(2) C43 0.041(2) 0.051(3) 0.052(3) 0.013(2) 0.012(2) 0.007(2) C44 0.073(4) 0.071(4) 0.055(3) 0.039(3) 0.019(3) 0.007(3) C45 0.074(4) 0.076(4) 0.067(4) 0.040(3) 0.006(3) 0.011(3) C46 0.084(5) 0.069(4) 0.080(4) 0.039(4) 0.013(4) 0.016(3) C47 0.074(4) 0.058(3) 0.058(3) 0.030(3) 0.013(3) 0.005(2) C48 0.049(3) 0.051(3) 0.050(3) 0.017(2) 0.019(2) 0.010(2) C49 0.047(2) 0.046(3) 0.046(2) 0.018(2) 0.018(2) 0.0086(19) C50 0.053(3) 0.042(2) 0.050(3) 0.012(2) 0.017(2) 0.005(2) C51 0.043(2) 0.047(3) 0.047(3) 0.007(2) 0.015(2) 0.004(2) C52 0.051(3) 0.047(3) 0.060(3) 0.006(2) 0.011(2) -0.002(2) C53 0.094(5) 0.059(3) 0.076(4) 0.032(3) 0.019(4) 0.023(3) C54 0.091(5) 0.049(3) 0.075(4) 0.014(3) 0.026(4) 0.016(3) C55 0.052(3) 0.041(2) 0.045(2) 0.013(2) 0.021(2) 0.0095(18) C56 0.052(3) 0.043(2) 0.055(3) 0.012(2) 0.017(2) 0.006(2) C57 0.048(3) 0.040(2) 0.053(3) 0.008(2) 0.017(2) 0.005(2) C58 0.042(2) 0.042(2) 0.068(3) 0.009(2) 0.016(2) 0.005(2) C59 0.039(2) 0.045(2) 0.051(3) 0.008(2) 0.011(2) -0.001(2) C60 0.046(3) 0.060(3) 0.062(3) 0.011(2) 0.006(2) 0.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Eu1 O3 . . 130.83(12) ? O1 Eu1 O5 . . 71.15(12) ? O1 Eu1 O7 . . 125.42(13) ? O2 Eu1 O1 . . 144.68(12) ? O2 Eu1 O3 . . 77.93(12) ? O2 Eu1 O5 . . 73.78(12) ? O2 Eu1 O6 . . 87.94(12) ? O2 Eu1 O7 . . 79.86(13) ? O2 Eu1 O8 . . 83.81(12) ? O4 Eu1 O1 . . 70.95(12) ? O4 Eu1 O2 . . 144.36(12) ? O4 Eu1 O3 . . 72.00(12) ? O4 Eu1 O5 . . 141.62(12) ? O4 Eu1 O6 . . 99.54(13) ? O4 Eu1 O7 . . 72.18(13) ? O4 Eu1 O8 . . 106.40(13) ? O5 Eu1 O3 . . 132.76(11) ? O6 Eu1 O1 . . 84.79(13) ? O6 Eu1 O3 . . 70.74(12) ? O6 Eu1 O5 . . 71.19(12) ? O6 Eu1 O7 . . 140.26(12) ? O7 Eu1 O3 . . 69.76(11) ? O7 Eu1 O5 . . 138.03(11) ? O8 Eu1 O1 . . 83.12(12) ? O8 Eu1 O3 . . 138.45(12) ? O8 Eu1 O5 . . 74.68(12) ? O8 Eu1 O6 . . 145.84(12) ? O8 Eu1 O7 . . 70.45(12) ? C40 S1 C37 . . 91.7(4) ? C45 S2 C48 . . 91.9(3) ? C53 S3 C56 . . 92.7(3) ? O1 P1 C6 . . 113.3(2) ? O1 P1 C7 . . 110.8(2) ? O1 P1 C13 . . 113.4(2) ? C7 P1 C6 . . 107.4(2) ? C13 P1 C6 . . 107.3(2) ? C13 P1 C7 . . 104.1(2) ? O2 P2 C19 . . 111.1(2) ? O2 P2 C25 . . 110.1(2) ? O2 P2 C31 . . 112.7(2) ? C25 P2 C19 . . 109.2(2) ? C25 P2 C31 . . 106.6(2) ? C31 P2 C19 . . 107.0(2) ? P1 O1 Eu1 . . 160.6(2) ? P2 O2 Eu1 . . 170.9(2) ? C41 O3 Eu1 . . 133.4(3) ? C43 O4 Eu1 . . 131.1(3) ? C49 O5 Eu1 . . 135.2(3) ? C51 O6 Eu1 . . 132.6(3) ? C57 O7 Eu1 . . 137.3(3) ? C59 O8 Eu1 . . 134.9(3) ? C2 C1 H1 . . 120.800000 ? C6 C1 H1 . . 120.800000 ? C6 C1 C2 . . 118.5(6) ? C1 C2 H2 . . 119.600000 ? C3 C2 C1 . . 120.9(6) ? C3 C2 H2 . . 119.600000 ? C2 C3 H3 . . 120.400000 ? C2 C3 C4 . . 119.2(6) ? C4 C3 H3 . . 120.400000 ? C3 C4 H4 . . 119.700000 ? C5 C4 C3 . . 120.6(7) ? C5 C4 H4 . . 119.700000 ? C4 C5 H5 . . 119.700000 ? C4 C5 C6 . . 120.6(7) ? C6 C5 H5 . . 119.700000 ? C1 C6 P1 . . 116.9(4) ? C5 C6 P1 . . 122.9(5) ? C5 C6 C1 . . 120.1(5) ? C8 C7 P1 . . 119.2(4) ? C8 C7 C12 . . 119.4(5) ? C12 C7 P1 . . 121.3(4) ? C7 C8 H8 . . 120.200000 ? C9 C8 C7 . . 119.5(5) ? C9 C8 H8 . . 120.200000 ? C8 C9 H9 . . 119.600000 ? C8 C9 C10 . . 120.8(6) ? C10 C9 H9 . . 119.600000 ? C9 C10 H10 . . 120.000000 ? C9 C10 C11 . . 119.9(6) ? C11 C10 H10 . . 120.000000 ? C10 C11 H11 . . 120.200000 ? C12 C11 C10 . . 119.7(5) ? C12 C11 H11 . . 120.200000 ? C7 C12 H12 . . 119.700000 ? C11 C12 C7 . . 120.6(5) ? C11 C12 H12 . . 119.700000 ? C14 C13 P1 . . 123.1(4) ? C14 C13 C18 . . 119.6(5) ? C18 C13 P1 . . 117.2(4) ? C13 C14 H14 . . 120.000000 ? C15 C14 C13 . . 119.9(5) ? C15 C14 H14 . . 120.000000 ? C14 C15 H15 . . 120.000000 ? C16 C15 C14 . . 120.1(6) ? C16 C15 H15 . . 120.000000 ? C15 C16 H16 . . 119.500000 ? C15 C16 C17 . . 121.1(6) ? C17 C16 H16 . . 119.500000 ? C16 C17 H17 . . 119.900000 ? C16 C17 C18 . . 120.2(6) ? C18 C17 H17 . . 119.900000 ? C13 C18 H18 . . 120.400000 ? C17 C18 C13 . . 119.1(6) ? C17 C18 H18 . . 120.400000 ? C20 C19 P2 . . 118.0(4) ? C20 C19 C24 . . 119.7(5) ? C24 C19 P2 . . 122.3(4) ? C19 C20 H20 . . 119.900000 ? C19 C20 C21 . . 120.1(6) ? C21 C20 H20 . . 119.900000 ? C20 C21 H21 . . 119.900000 ? C22 C21 C20 . . 120.3(6) ? C22 C21 H21 . . 119.900000 ? C21 C22 H22 . . 119.900000 ? C21 C22 C23 . . 120.2(6) ? C23 C22 H22 . . 119.900000 ? C22 C23 H23 . . 120.100000 ? C22 C23 C24 . . 119.8(6) ? C24 C23 H23 . . 120.100000 ? C19 C24 C23 . . 119.9(5) ? C19 C24 H24 . . 120.100000 ? C23 C24 H24 . . 120.100000 ? C26 C25 P2 . . 117.8(4) ? C26 C25 C30 . . 119.0(5) ? C30 C25 P2 . . 123.2(4) ? C25 C26 H26 . . 119.700000 ? C25 C26 C27 . . 120.6(6) ? C27 C26 H26 . . 119.700000 ? C26 C27 H27 . . 119.900000 ? C28 C27 C26 . . 120.2(7) ? C28 C27 H27 . . 119.900000 ? C27 C28 H28 . . 120.200000 ? C29 C28 C27 . . 119.6(6) ? C29 C28 H28 . . 120.200000 ? C28 C29 H29 . . 119.500000 ? C28 C29 C30 . . 121.0(7) ? C30 C29 H29 . . 119.500000 ? C25 C30 C29 . . 119.5(6) ? C25 C30 H30 . . 120.200000 ? C29 C30 H30 . . 120.200000 ? C32 C31 P2 . . 120.8(4) ? C32 C31 C36 . . 120.3(5) ? C36 C31 P2 . . 118.6(4) ? C31 C32 H32 . . 120.200000 ? C31 C32 C33 . . 119.6(7) ? C33 C32 H32 . . 120.200000 ? C32 C33 H33 . . 119.600000 ? C34 C33 C32 . . 120.8(7) ? C34 C33 H33 . . 119.600000 ? C33 C34 H34 . . 120.200000 ? C35 C34 C33 . . 119.5(6) ? C35 C34 H34 . . 120.200000 ? C34 C35 H35 . . 119.900000 ? C34 C35 C36 . . 120.1(7) ? C36 C35 H35 . . 119.900000 ? C31 C36 C35 . . 119.5(6) ? C31 C36 H36 . . 120.300000 ? C35 C36 H36 . . 120.300000 ? S1 C37 H37 . . 123.600000 ? C38 C37 S1 . . 112.7(5) ? C38 C37 H37 . . 123.600000 ? C37 C38 H38 . . 123.200000 ? C37 C38 C39 . . 113.5(7) ? C39 C38 H38 . . 123.200000 ? C38 C39 H39 . . 123.700000 ? C38 C39 C40 . . 112.6(6) ? C40 C39 H39 . . 123.700000 ? C39 C40 S1 . . 109.4(4) ? C39 C40 C41 . . 130.0(5) ? C41 C40 S1 . . 120.5(4) ? O3 C41 C40 . . 117.1(5) ? O3 C41 C42 . . 125.1(5) ? C42 C41 C40 . . 117.7(5) ? C41 C42 H42A . . 106.600000 ? C41 C42 H42B . . 106.600000 ? H42A C42 H42B . . 106.600000 ? C43 C42 C41 . . 122.8(5) ? C43 C42 H42A . . 106.600000 ? C43 C42 H42B . . 106.600000 ? O4 C43 C42 . . 129.8(5) ? O4 C43 C44 . . 112.3(4) ? C42 C43 C44 . . 117.9(5) ? F1 C44 C43 . . 109.5(5) ? F2 C44 F1 . . 104.4(5) ? F2 C44 C43 . . 113.0(5) ? F3 C44 F1 . . 107.0(6) ? F3 C44 F2 . . 107.5(5) ? F3 C44 C43 . . 114.8(5) ? S2 C45 H45 . . 124.000000 ? C46 C45 S2 . . 112.0(5) ? C46 C45 H45 . . 124.000000 ? C45 C46 H46 . . 123.700000 ? C45 C46 C47 . . 112.6(6) ? C47 C46 H46 . . 123.700000 ? C46 C47 H47 . . 123.600000 ? C48 C47 C46 . . 112.9(6) ? C48 C47 H47 . . 123.600000 ? C47 C48 S2 . . 110.7(4) ? C47 C48 C49 . . 131.1(5) ? C49 C48 S2 . . 118.2(4) ? O5 C49 C48 . . 117.8(4) ? O5 C49 C50 . . 124.0(5) ? C50 C49 C48 . . 118.2(4) ? C49 C50 H50A . . 106.800000 ? C49 C50 H50B . . 106.800000 ? H50A C50 H50B . . 106.700000 ? C51 C50 C49 . . 122.0(5) ? C51 C50 H50A . . 106.800000 ? C51 C50 H50B . . 106.800000 ? O6 C51 C50 . . 130.0(5) ? O6 C51 C52 . . 112.0(5) ? C50 C51 C52 . . 117.9(5) ? F4 C52 F5 . . 106.6(5) ? F4 C52 F6 . . 105.8(5) ? F4 C52 C51 . . 111.7(5) ? F5 C52 F6 . . 105.6(5) ? F5 C52 C51 . . 114.2(5) ? F6 C52 C51 . . 112.3(4) ? S3 C53 H53 . . 123.400000 ? C54 C53 S3 . . 113.1(5) ? C54 C53 H53 . . 123.400000 ? C53 C54 H54 . . 121.800000 ? C53 C54 C55 . . 116.4(5) ? C55 C54 H54 . . 121.800000 ? C54 C55 H55A . . 110.600000 ? C54 C55 H55B . . 110.600000 ? C54 C55 C56 . . 105.8(5) ? H55A C55 H55B . . 108.700000 ? C56 C55 H55A . . 110.600000 ? C56 C55 H55B . . 110.600000 ? C55 C56 S3 . . 111.8(4) ? C57 C56 S3 . . 119.0(4) ? C57 C56 C55 . . 129.0(5) ? O7 C57 C56 . . 117.9(5) ? O7 C57 C58 . . 123.5(5) ? C58 C57 C56 . . 118.6(4) ? C57 C58 H58A . . 106.800000 ? C57 C58 H58B . . 106.800000 ? H58A C58 H58B . . 106.700000 ? C59 C58 C57 . . 121.9(5) ? C59 C58 H58A . . 106.800000 ? C59 C58 H58B . . 106.800000 ? O8 C59 C58 . . 129.4(5) ? O8 C59 C60 . . 113.5(5) ? C58 C59 C60 . . 117.0(5) ? F7 C60 F8 . . 106.5(5) ? F7 C60 F9 . . 106.1(5) ? F7 C60 C59 . . 114.9(5) ? F8 C60 C59 . . 111.9(5) ? F9 C60 F8 . . 105.5(6) ? F9 C60 C59 . . 111.2(5) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Eu1 O1 . 2.385(3) ? Eu1 O2 . 2.359(3) ? Eu1 O3 . 2.472(3) ? Eu1 O4 . 2.354(3) ? Eu1 O5 . 2.458(3) ? Eu1 O6 . 2.362(3) ? Eu1 O7 . 2.453(3) ? Eu1 O8 . 2.360(3) ? S1 C37 . 1.716(9) ? S1 C40 . 1.700(6) ? S2 C45 . 1.699(6) ? S2 C48 . 1.728(5) ? S3 C53 . 1.685(7) ? S3 C56 . 1.701(6) ? P1 O1 . 1.500(4) ? P1 C6 . 1.806(5) ? P1 C7 . 1.802(5) ? P1 C13 . 1.795(5) ? P2 O2 . 1.495(3) ? P2 C19 . 1.809(5) ? P2 C25 . 1.801(5) ? P2 C31 . 1.807(5) ? F1 C44 . 1.348(8) ? F2 C44 . 1.326(7) ? F3 C44 . 1.316(7) ? F4 C52 . 1.328(7) ? F5 C52 . 1.329(7) ? F6 C52 . 1.341(7) ? F7 C60 . 1.317(7) ? F8 C60 . 1.320(8) ? F9 C60 . 1.319(8) ? O3 C41 . 1.252(6) ? O4 C43 . 1.273(6) ? O5 C49 . 1.242(6) ? O6 C51 . 1.263(6) ? O7 C57 . 1.249(6) ? O8 C59 . 1.269(6) ? C1 H1 . 0.950000 ? C1 C2 . 1.412(9) ? C1 C6 . 1.384(8) ? C2 H2 . 0.950000 ? C2 C3 . 1.373(11) ? C3 H3 . 0.950000 ? C3 C4 . 1.381(12) ? C4 H4 . 0.950000 ? C4 C5 . 1.372(10) ? C5 H5 . 0.950000 ? C5 C6 . 1.379(8) ? C7 C8 . 1.384(7) ? C7 C12 . 1.407(7) ? C8 H8 . 0.950000 ? C8 C9 . 1.380(9) ? C9 H9 . 0.950000 ? C9 C10 . 1.384(10) ? C10 H10 . 0.950000 ? C10 C11 . 1.387(9) ? C11 H11 . 0.950000 ? C11 C12 . 1.369(8) ? C12 H12 . 0.950000 ? C13 C14 . 1.389(8) ? C13 C18 . 1.395(8) ? C14 H14 . 0.950000 ? C14 C15 . 1.388(8) ? C15 H15 . 0.950000 ? C15 C16 . 1.353(9) ? C16 H16 . 0.950000 ? C16 C17 . 1.373(10) ? C17 H17 . 0.950000 ? C17 C18 . 1.389(8) ? C18 H18 . 0.950000 ? C19 C20 . 1.372(8) ? C19 C24 . 1.384(7) ? C20 H20 . 0.950000 ? C20 C21 . 1.397(9) ? C21 H21 . 0.950000 ? C21 C22 . 1.359(10) ? C22 H22 . 0.950000 ? C22 C23 . 1.381(10) ? C23 H23 . 0.950000 ? C23 C24 . 1.395(8) ? C24 H24 . 0.950000 ? C25 C26 . 1.385(8) ? C25 C30 . 1.388(8) ? C26 H26 . 0.950000 ? C26 C27 . 1.388(9) ? C27 H27 . 0.950000 ? C27 C28 . 1.376(11) ? C28 H28 . 0.950000 ? C28 C29 . 1.364(12) ? C29 H29 . 0.950000 ? C29 C30 . 1.399(10) ? C30 H30 . 0.950000 ? C31 C32 . 1.372(8) ? C31 C36 . 1.377(8) ? C32 H32 . 0.950000 ? C32 C33 . 1.380(10) ? C33 H33 . 0.950000 ? C33 C34 . 1.376(11) ? C34 H34 . 0.950000 ? C34 C35 . 1.368(11) ? C35 H35 . 0.950000 ? C35 C36 . 1.398(9) ? C36 H36 . 0.950000 ? C37 H37 . 0.950000 ? C37 C38 . 1.313(13) ? C38 H38 . 0.950000 ? C38 C39 . 1.381(10) ? C39 H39 . 0.950000 ? C39 C40 . 1.414(8) ? C40 C41 . 1.478(7) ? C41 C42 . 1.413(8) ? C42 H42A . 0.990000 ? C42 H42B . 0.990000 ? C42 C43 . 1.366(7) ? C43 C44 . 1.525(8) ? C45 H45 . 0.950000 ? C45 C46 . 1.354(10) ? C46 H46 . 0.950000 ? C46 C47 . 1.414(9) ? C47 H47 . 0.950000 ? C47 C48 . 1.357(8) ? C48 C49 . 1.471(7) ? C49 C50 . 1.430(7) ? C50 H50A . 0.990000 ? C50 H50B . 0.990000 ? C50 C51 . 1.366(8) ? C51 C52 . 1.532(7) ? C53 H53 . 0.950000 ? C53 C54 . 1.330(11) ? C54 H54 . 0.950000 ? C54 C55 . 1.440(8) ? C55 H55A . 0.990000 ? C55 H55B . 0.990000 ? C55 C56 . 1.490(7) ? C56 C57 . 1.464(7) ? C57 C58 . 1.426(7) ? C58 H58A . 0.990000 ? C58 H58B . 0.990000 ? C58 C59 . 1.368(8) ? C59 C60 . 1.525(7) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C5 H5 F8 2_666 0.95 2.57 3.298(9) 133.3 ? C37 H37 F5 2_777 0.95 2.63 3.580(9) 173.2 ? C38 H38 S3 2_767 0.95 2.92 3.711(7) 141.9 ? C42 H42B S3 . 0.99 2.79 3.609(5) 140.4 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Eu1 O3 C41 C40 . . . . -173.7(3) ? Eu1 O3 C41 C42 . . . . 7.1(7) ? Eu1 O4 C43 C42 . . . . -27.6(8) ? Eu1 O4 C43 C44 . . . . 151.2(4) ? Eu1 O5 C49 C48 . . . . -174.7(3) ? Eu1 O5 C49 C50 . . . . 7.0(7) ? Eu1 O6 C51 C50 . . . . -18.8(8) ? Eu1 O6 C51 C52 . . . . 164.8(3) ? Eu1 O7 C57 C56 . . . . 179.4(3) ? Eu1 O7 C57 C58 . . . . 1.5(8) ? Eu1 O8 C59 C58 . . . . -15.5(9) ? Eu1 O8 C59 C60 . . . . 167.6(4) ? S1 C37 C38 C39 . . . . -0.5(10) ? S1 C40 C41 O3 . . . . 15.1(6) ? S1 C40 C41 C42 . . . . -165.7(4) ? S2 C45 C46 C47 . . . . 0.1(9) ? S2 C48 C49 O5 . . . . -2.8(6) ? S2 C48 C49 C50 . . . . 175.6(4) ? S3 C53 C54 C55 . . . . -0.6(9) ? S3 C56 C57 O7 . . . . -3.8(7) ? S3 C56 C57 C58 . . . . 174.1(4) ? P1 C7 C8 C9 . . . . 174.9(5) ? P1 C7 C12 C11 . . . . -175.0(5) ? P1 C13 C14 C15 . . . . -178.5(5) ? P1 C13 C18 C17 . . . . 178.7(4) ? P2 C19 C20 C21 . . . . 178.1(6) ? P2 C19 C24 C23 . . . . -177.8(4) ? P2 C25 C26 C27 . . . . 179.1(5) ? P2 C25 C30 C29 . . . . -177.5(5) ? P2 C31 C32 C33 . . . . 176.2(6) ? P2 C31 C36 C35 . . . . -176.0(6) ? O1 P1 C6 C1 . . . . 41.8(5) ? O1 P1 C6 C5 . . . . -137.4(5) ? O1 P1 C7 C8 . . . . 17.5(5) ? O1 P1 C7 C12 . . . . -164.3(4) ? O1 P1 C13 C14 . . . . -132.6(4) ? O1 P1 C13 C18 . . . . 50.5(5) ? O2 P2 C19 C20 . . . . 16.6(5) ? O2 P2 C19 C24 . . . . -166.0(4) ? O2 P2 C25 C26 . . . . 9.1(5) ? O2 P2 C25 C30 . . . . -171.2(5) ? O2 P2 C31 C32 . . . . -105.2(5) ? O2 P2 C31 C36 . . . . 68.6(5) ? O3 C41 C42 C43 . . . . 5.7(8) ? O4 C43 C44 F1 . . . . -74.8(6) ? O4 C43 C44 F2 . . . . 41.2(7) ? O4 C43 C44 F3 . . . . 164.9(5) ? O5 C49 C50 C51 . . . . 10.8(8) ? O6 C51 C52 F4 . . . . 70.7(6) ? O6 C51 C52 F5 . . . . -168.2(5) ? O6 C51 C52 F6 . . . . -48.1(6) ? O7 C57 C58 C59 . . . . 9.0(9) ? O8 C59 C60 F7 . . . . -169.2(5) ? O8 C59 C60 F8 . . . . 69.1(7) ? O8 C59 C60 F9 . . . . -48.6(7) ? C1 C2 C3 C4 . . . . 1.9(10) ? C2 C1 C6 P1 . . . . 179.0(4) ? C2 C1 C6 C5 . . . . -1.8(9) ? C2 C3 C4 C5 . . . . -2.9(11) ? C3 C4 C5 C6 . . . . 1.5(12) ? C4 C5 C6 P1 . . . . -179.9(6) ? C4 C5 C6 C1 . . . . 0.9(10) ? C6 P1 O1 Eu1 . . . . -82.3(7) ? C6 P1 C7 C8 . . . . -106.7(4) ? C6 P1 C7 C12 . . . . 71.5(5) ? C6 P1 C13 C14 . . . . -6.7(5) ? C6 P1 C13 C18 . . . . 176.4(4) ? C6 C1 C2 C3 . . . . 0.4(9) ? C7 P1 O1 Eu1 . . . . 156.9(6) ? C7 P1 C6 C1 . . . . 164.4(4) ? C7 P1 C6 C5 . . . . -14.8(6) ? C7 P1 C13 C14 . . . . 106.9(5) ? C7 P1 C13 C18 . . . . -69.9(4) ? C7 C8 C9 C10 . . . . 1.4(10) ? C8 C7 C12 C11 . . . . 3.2(9) ? C8 C9 C10 C11 . . . . 0.7(11) ? C9 C10 C11 C12 . . . . -0.8(10) ? C10 C11 C12 C7 . . . . -1.1(10) ? C12 C7 C8 C9 . . . . -3.3(8) ? C13 P1 O1 Eu1 . . . . 40.3(7) ? C13 P1 C6 C1 . . . . -84.2(4) ? C13 P1 C6 C5 . . . . 96.6(5) ? C13 P1 C7 C8 . . . . 139.7(4) ? C13 P1 C7 C12 . . . . -42.1(5) ? C13 C14 C15 C16 . . . . 0.9(9) ? C14 C13 C18 C17 . . . . 1.7(8) ? C14 C15 C16 C17 . . . . -0.1(10) ? C15 C16 C17 C18 . . . . 0.2(10) ? C16 C17 C18 C13 . . . . -1.0(9) ? C18 C13 C14 C15 . . . . -1.7(8) ? C19 P2 C25 C26 . . . . -113.1(5) ? C19 P2 C25 C30 . . . . 66.6(5) ? C19 P2 C31 C32 . . . . 17.2(6) ? C19 P2 C31 C36 . . . . -169.1(5) ? C19 C20 C21 C22 . . . . -0.9(11) ? C20 C19 C24 C23 . . . . -0.5(8) ? C20 C21 C22 C23 . . . . 0.8(11) ? C21 C22 C23 C24 . . . . -0.6(10) ? C22 C23 C24 C19 . . . . 0.5(8) ? C24 C19 C20 C21 . . . . 0.7(9) ? C25 P2 C19 C20 . . . . 138.2(5) ? C25 P2 C19 C24 . . . . -44.4(5) ? C25 P2 C31 C32 . . . . 134.0(5) ? C25 P2 C31 C36 . . . . -52.3(5) ? C25 C26 C27 C28 . . . . -1.7(10) ? C26 C25 C30 C29 . . . . 2.1(9) ? C26 C27 C28 C29 . . . . 2.2(11) ? C27 C28 C29 C30 . . . . -0.6(12) ? C28 C29 C30 C25 . . . . -1.6(11) ? C30 C25 C26 C27 . . . . -0.5(9) ? C31 P2 C19 C20 . . . . -106.8(5) ? C31 P2 C19 C24 . . . . 70.6(5) ? C31 P2 C25 C26 . . . . 131.7(5) ? C31 P2 C25 C30 . . . . -48.7(5) ? C31 C32 C33 C34 . . . . 0.1(13) ? C32 C31 C36 C35 . . . . -2.3(10) ? C32 C33 C34 C35 . . . . -3.0(13) ? C33 C34 C35 C36 . . . . 3.2(13) ? C34 C35 C36 C31 . . . . -0.7(12) ? C36 C31 C32 C33 . . . . 2.6(11) ? C37 S1 C40 C39 . . . . -0.2(5) ? C37 S1 C40 C41 . . . . 179.7(5) ? C37 C38 C39 C40 . . . . 0.4(9) ? C38 C39 C40 S1 . . . . -0.1(7) ? C38 C39 C40 C41 . . . . -179.9(6) ? C39 C40 C41 O3 . . . . -165.1(5) ? C39 C40 C41 C42 . . . . 14.2(8) ? C40 S1 C37 C38 . . . . 0.4(7) ? C40 C41 C42 C43 . . . . -173.5(5) ? C41 C42 C43 O4 . . . . 4.7(9) ? C41 C42 C43 C44 . . . . -174.1(5) ? C42 C43 C44 F1 . . . . 104.2(6) ? C42 C43 C44 F2 . . . . -139.9(5) ? C42 C43 C44 F3 . . . . -16.1(8) ? C45 S2 C48 C47 . . . . -0.7(5) ? C45 S2 C48 C49 . . . . 178.8(4) ? C45 C46 C47 C48 . . . . -0.7(9) ? C46 C47 C48 S2 . . . . 0.9(7) ? C46 C47 C48 C49 . . . . -178.6(6) ? C47 C48 C49 O5 . . . . 176.6(6) ? C47 C48 C49 C50 . . . . -4.9(8) ? C48 S2 C45 C46 . . . . 0.4(6) ? C48 C49 C50 C51 . . . . -167.5(5) ? C49 C50 C51 O6 . . . . -5.2(9) ? C49 C50 C51 C52 . . . . 171.0(5) ? C50 C51 C52 F4 . . . . -106.2(6) ? C50 C51 C52 F5 . . . . 14.9(7) ? C50 C51 C52 F6 . . . . 135.0(5) ? C53 S3 C56 C55 . . . . 0.0(5) ? C53 S3 C56 C57 . . . . -177.2(5) ? C53 C54 C55 C56 . . . . 0.6(8) ? C54 C55 C56 S3 . . . . -0.3(6) ? C54 C55 C56 C57 . . . . 176.6(6) ? C55 C56 C57 O7 . . . . 179.5(5) ? C55 C56 C57 C58 . . . . -2.6(8) ? C56 S3 C53 C54 . . . . 0.3(6) ? C56 C57 C58 C59 . . . . -168.9(5) ? C57 C58 C59 O8 . . . . -2.4(9) ? C57 C58 C59 C60 . . . . 174.4(5) ? C58 C59 C60 F7 . . . . 13.5(8) ? C58 C59 C60 F8 . . . . -108.2(6) ? C58 C59 C60 F9 . . . . 134.1(6) ?