#------------------------------------------------------------------------------ #$Date: 2021-11-11 04:06:34 +0200 (Thu, 11 Nov 2021) $ #$Revision: 270594 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243900.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_7243900 loop_ _publ_author_name 'Varaksina, Evgeniya A.' 'Kiskin, Mikhail A.' 'Lyssenko, Konstantin A.' 'Puntus, Lada N.' 'Korshunov, Vladislav M.' 'Silva, Gustavo S.' 'Freire, Ricardo O.' 'Taydakov, Ilya V.' _publ_section_title ; Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with \b-diketones of the thiophene series ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/D1CP02951G _journal_year 2021 _chemical_formula_moiety '0.5(C36 H20 Eu F9 N2 O6 S2.78), 0.5(C36 H19 Eu F9 N2 O6 S2.614), C3 H6 O, 0.303(S)' _chemical_formula_sum 'C39 H26 Eu F9 N2 O7 S3' _chemical_formula_weight 1053.76 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2021-02-23 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2021-04-30 deposited with the CCDC. 2021-10-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 89.992(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8914(5) _cell_length_b 10.6986(5) _cell_length_c 38.1886(18) _cell_measurement_reflns_used 9918 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 29.42 _cell_measurement_theta_min 2.18 _cell_volume 4041.3(3) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_unetI/netI 0.0813 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _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 49 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_number 42018 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.281 _diffrn_reflns_theta_min 1.600 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.801 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0980 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.7865. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.732 _exptl_crystal_description parallelepiped _exptl_crystal_F_000 2088 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.291 _refine_diff_density_min -2.857 _refine_diff_density_rms 0.122 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.018(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1116 _refine_ls_number_reflns 19911 _refine_ls_number_restraints 170 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0556 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+7.3898P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0914 _refine_ls_wR_factor_ref 0.0965 _reflns_Friedel_coverage 0.887 _reflns_Friedel_fraction_full 0.988 _reflns_Friedel_fraction_max 0.986 _reflns_number_gt 16463 _reflns_number_total 19911 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cp02951g2.cif _cod_data_source_block 3_a _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 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7243900 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.915 _shelx_estimated_absorpt_t_min 0.662 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.982(12) 0.018(12) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances S2-C12 = S2-C15 1.7 with sigma of 0.01 S2A-C12 = S2A-C14 1.7 with sigma of 0.01 S5-C48 = S5-C51 1.7 with sigma of 0.01 S5A-C48 = S5A-C50 1.7 with sigma of 0.01 S4-C40 = S4-C43 1.7 with sigma of 0.01 S4A-C40 = S4A-C42 1.7 with sigma of 0.01 C41-C42 = C42-C43 1.39 with sigma of 0.01 C40-C41 1.34 with sigma of 0.01 C13-C14 = C14-C15 1.39 with sigma of 0.01 C12-C13 1.34 with sigma of 0.01 C49-C50 = C50-C51 1.39 with sigma of 0.01 C48-C49 1.34 with sigma of 0.01 4. Restrained planarity S4, C40, C41, C42, C43 with sigma of 0.01 S5, C48, C49, C50, C51 with sigma of 0.01 5. Uiso/Uaniso restraints and constraints Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C49) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 Uanis(S2) = Uanis(S2A) Uanis(S4) = Uanis(S4A) Uanis(S5) = Uanis(S5A) 6. Rigid body (RIGU) restrains C21, C20, C21, C22 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01 C41, C42, C41, C40 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01 C16, F4, C16, F5, C16, F6 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C26, C25, C26, C27 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C52, F13, C52, F14, C52, F15 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C44, F10, C44, F11, C44, F12 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C24, F7, C24, F8, C24, F9 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C13, C12, C13, C14 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006 C48, C49, C49, C50 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 C63, C62, C63, C64 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016 7. Others Sof(S5A)=1-FVAR(1) Sof(S5)=FVAR(1) Sof(S4A)=1-FVAR(2) Sof(S4)=FVAR(2) Sof(S2A)=1-FVAR(3) Sof(S2)=FVAR(3) 8.a Aromatic/amide H refined with riding coordinates: C26(H26), C38(H38), C43(H43), C62(H62), C57(H57), C21(H21), C54(H54), C78(H78), C23(H23), C61(H61), C25(H25), C15(H15), C2(H2), C36(H36), C32(H32), C02D(H02D), C51(H51), C67(H67), C35(H35), C66(H66), C7(H7), C6(H6), C30(H30), C63(H63), C59(H59), C27(H27), C31(H31), C71(H71), C46(H46), C58(H58), C42(H42), C41(H41), C50(H50), C72(H72), C13(H13), C22(H22), C18(H18), C10(H10), C14(H14) 8.b Idealised Me refined as rotating group: C5S(H5SA,H5SB,H5SC), C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB, H6SC) ; _shelx_res_file ; TITL 3_a.res in P2(1) 3_a.res created by SHELXL-2018/3 at 21:11:37 on 23-Feb-2021 REM Old TITL 1 in P2(1) REM SHELXT solution in P2(1): R1 0.111, Rweak 0.026, Alpha 0.084 REM 1.056 for 7 systematic absences, Orientation as input REM Flack x = -0.218 ( 0.068 ) from 5469 Parsons' quotients REM Formula found by SHELXT: C75 Eu2 F16 N25 O11 S7 CELL 0.71073 9.8914 10.6986 38.1886 90 89.992 90 ZERR 4 0.0005 0.0005 0.0018 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Eu F N O S UNIT 156 104 4 36 8 28 12 DFIX 1.7 0.01 S2 C12 S2 C15 DFIX 1.7 0.01 S2A C12 S2A C14 DFIX 1.7 0.01 S5 C48 S5 C51 DFIX 1.7 0.01 S5A C48 S5A C50 DFIX 1.7 0.01 S4 C40 S4 C43 DFIX 1.7 0.01 S4A C40 S4A C42 DFIX 1.39 0.01 C41 C42 C42 C43 DFIX 1.34 0.01 C40 C41 DFIX 1.39 0.01 C13 C14 C14 C15 DFIX 1.34 0.01 C12 C13 DFIX 1.39 0.01 C49 C50 C50 C51 DFIX 1.34 0.01 C48 C49 FLAT 0.01 S4 C40 C41 C42 C43 FLAT 0.01 S5 C48 C49 C50 C51 RIGU 0.005 0.01 C21 C20 C21 C22 RIGU 0.005 0.01 C41 C42 C41 C40 RIGU 0.008 0.016 C16 F4 C16 F5 C16 F6 RIGU 0.008 0.016 C26 C25 C26 C27 RIGU 0.008 0.016 C52 F13 C52 F14 C52 F15 RIGU 0.008 0.016 C44 F10 C44 F11 C44 F12 RIGU 0.008 0.016 C24 F7 C24 F8 C24 F9 RIGU 0.003 0.006 C13 C12 C13 C14 RIGU 0.008 0.016 C48 C49 C49 C50 RIGU 0.008 0.016 C63 C62 C63 C64 ISOR 0.001 0.002 C13 ISOR 0.001 0.002 C21 ISOR 0.005 0.01 C41 ISOR 0.003 0.006 C49 EADP S2 S2A EADP S4 S4A EADP S5 S5A L.S. 10 PLAN 5 SIZE 0.05 0.2 0.25 TEMP -123 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta SHEL 30 0.75 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 -14 0 OMIT 7 -13 2 OMIT 0 -15 6 OMIT 1 -14 1 OMIT -8 -6 39 OMIT -1 -14 1 OMIT 0 0 4 OMIT 3 -14 1 OMIT 1 0 0 OMIT -1 0 1 OMIT 1 0 1 OMIT 0 1 2 REM REM REM WGHT 0.000000 7.389800 BASF 0.01846 FVAR 0.17996 0.77627 0.83813 0.78031 EU1 3 0.718528 -0.642543 0.366703 11.00000 0.01488 0.01502 = 0.02207 -0.00215 0.00075 -0.00245 EU2 3 0.718521 0.857464 0.133310 11.00000 0.01517 0.01475 = 0.02172 0.00138 -0.00056 -0.00187 S1 7 0.415507 -0.585823 0.469437 11.00000 0.02865 0.03357 = 0.03584 -0.00019 0.00928 -0.00718 S3 7 0.404458 -0.876085 0.286230 11.00000 0.03460 0.03373 = 0.06194 -0.00178 -0.00722 -0.00616 S6 7 0.415289 0.914124 0.030619 11.00000 0.02795 0.03496 = 0.03483 0.00139 -0.00815 -0.00700 PART 5 S2 7 0.405268 -1.006697 0.400296 41.00000 0.02089 0.02855 = 0.07880 0.01274 0.00106 -0.00586 PART 3 S4 7 0.404857 0.624359 0.213869 31.00000 0.02084 0.02302 = 0.04535 0.00427 0.00621 -0.00456 PART 1 S5 7 0.405174 0.492563 0.099589 21.00000 0.02247 0.02590 = 0.07932 -0.01200 -0.00132 -0.00560 C49 1 0.588852 0.325903 0.089723 11.00000 0.01955 0.00763 = 0.01930 0.00297 0.00104 0.00157 PART 0 F3 4 1.108110 -0.414148 0.432140 11.00000 0.02109 0.07563 = 0.09580 0.00041 -0.01960 -0.01392 F16 4 1.108457 1.085935 0.068266 11.00000 0.02193 0.06428 = 0.10836 0.00131 0.01929 -0.01372 O4 6 0.895923 -0.789479 0.367740 11.00000 0.01683 0.01915 = 0.04641 -0.00028 0.00327 0.00416 O11 6 0.647914 0.898578 0.075558 11.00000 0.02191 0.01899 = 0.02526 0.00314 0.00137 -0.00673 O1 6 0.647636 -0.601069 0.424354 11.00000 0.01658 0.02230 = 0.02615 0.00118 0.00055 -0.00630 O2 6 0.880311 -0.510846 0.393326 11.00000 0.01127 0.02461 = 0.02457 -0.00210 0.00418 -0.00307 O12 6 0.880557 0.988419 0.106691 11.00000 0.01707 0.02079 = 0.02609 0.00795 -0.00283 -0.00539 F1 4 1.021995 -0.295154 0.393007 11.00000 0.06117 0.05354 = 0.04186 -0.00205 0.00854 -0.03478 O8 6 0.857422 0.893951 0.184393 11.00000 0.02036 0.01991 = 0.02698 0.00028 0.00018 -0.00449 F10 4 1.019540 0.786759 0.259653 11.00000 0.04543 0.13960 = 0.06658 0.05336 -0.03553 -0.04738 O6 6 0.858184 -0.605610 0.315631 11.00000 0.01641 0.02369 = 0.02841 0.00050 0.00484 -0.00689 F15 4 1.079848 0.595931 0.172915 11.00000 0.05880 0.06634 = 0.09701 -0.02082 -0.05114 0.02544 F13 4 1.023335 0.417416 0.155137 11.00000 0.04488 0.02684 = 0.14981 0.02086 -0.04096 0.00900 F8 4 0.998677 -0.526704 0.257546 11.00000 0.08609 0.06302 = 0.15885 0.05765 0.07756 0.00878 O10 6 0.896602 0.709492 0.132321 11.00000 0.01292 0.02269 = 0.04077 -0.00108 -0.00106 0.00180 F9 4 1.111338 -0.654466 0.286772 11.00000 0.01704 0.13646 = 0.05569 0.01538 0.00191 -0.00677 F4 4 1.022741 -1.083119 0.344748 11.00000 0.03688 0.03104 = 0.15482 -0.02637 0.03699 0.00321 F11 4 1.111277 0.847671 0.213426 11.00000 0.02190 0.13980 = 0.05639 -0.02439 -0.00153 -0.01036 F5 4 1.079491 -0.903584 0.327018 11.00000 0.06389 0.05908 = 0.09953 0.01825 0.05417 0.01801 C44 1 1.001010 0.855011 0.231769 11.00000 0.02638 0.04440 = 0.03056 -0.00337 -0.00754 -0.01051 F17 4 1.021575 1.204232 0.106836 11.00000 0.06930 0.05568 = 0.04440 -0.00203 -0.00586 -0.04054 O7 6 0.618567 0.760442 0.181833 11.00000 0.01745 0.02778 = 0.02831 0.00883 -0.00259 -0.01309 C69 1 0.481477 1.224051 0.174612 11.00000 0.02796 0.01703 = 0.01976 -0.00478 -0.00304 -0.00222 C24 1 1.001028 -0.648205 0.268545 11.00000 0.02473 0.04013 = 0.03316 -0.00504 0.00383 0.00208 C26 1 0.236572 -0.642963 0.373252 11.00000 0.01960 0.02627 = 0.04717 -0.00217 -0.00931 -0.01163 AFIX 43 H26 2 0.173861 -0.702466 0.382037 11.00000 -1.20000 AFIX 0 N3 5 0.464522 0.912695 0.134025 11.00000 0.01548 0.01851 = 0.02485 -0.00188 -0.00288 -0.00655 C8 1 0.996194 -0.351083 0.423483 11.00000 0.02351 0.04355 = 0.03191 -0.01087 0.00092 -0.00881 C38 1 0.792166 0.730363 0.223557 11.00000 0.02256 0.02839 = 0.02778 0.00657 0.00352 0.00291 AFIX 43 H38 2 0.824141 0.679822 0.242258 11.00000 -1.20000 AFIX 0 F7 4 1.018483 -0.711399 0.240161 11.00000 0.05209 0.12480 = 0.05702 -0.04489 0.03363 -0.03810 C60 1 0.996241 1.149637 0.076550 11.00000 0.02293 0.04182 = 0.03286 0.00812 -0.00134 -0.01124 F12 4 0.996876 0.970815 0.242744 11.00000 0.07820 0.06674 = 0.17335 -0.07156 -0.07995 0.01894 C19 1 0.873608 -0.675296 0.289508 11.00000 0.01340 0.01982 = 0.02181 0.00203 0.00431 0.00324 PART 5 C12 1 0.569481 -1.046434 0.399270 11.00000 0.02043 0.01408 = 0.02553 0.00080 -0.00395 -0.00340 PART 3 C43 1 0.360813 0.516687 0.243697 11.00000 0.03883 0.02244 = 0.04609 -0.01011 0.02083 -0.01439 AFIX 43 H43 2 0.271143 0.486364 0.246393 11.00000 -1.20000 AFIX 0 PART 0 C62 1 0.234965 0.855130 0.126814 11.00000 0.01853 0.01982 = 0.05202 0.00843 0.00826 -0.00762 AFIX 43 H62 2 0.172121 0.794619 0.118660 11.00000 -1.20000 AFIX 0 F6 4 1.122382 -0.955487 0.379348 11.00000 0.03471 0.10029 = 0.10019 -0.00472 -0.02066 0.03008 C53 1 0.664618 0.986540 0.053709 11.00000 0.02316 0.01827 = 0.01690 -0.00570 -0.00001 0.00511 C20 1 0.569930 -0.877258 0.273428 11.00000 0.02078 0.01242 = 0.02235 0.00112 -0.00660 -0.00469 PART 1 C48 1 0.569360 0.453390 0.100386 11.00000 0.02734 0.00516 = 0.02880 0.00064 -0.00073 0.00053 PART 0 F18 4 0.981400 1.237218 0.053085 11.00000 0.06492 0.05327 = 0.07210 0.04458 -0.02343 -0.04026 C57 1 0.550860 1.089173 0.000487 11.00000 0.02352 0.03030 = 0.02991 0.00684 0.00245 -0.00129 AFIX 43 H57 2 0.620106 1.147076 -0.005348 11.00000 -1.20000 AFIX 0 C17 1 0.661779 -0.792603 0.290943 11.00000 0.02662 0.02110 = 0.01505 0.00153 0.00271 0.00140 C37 1 0.663054 0.706945 0.209232 11.00000 0.02313 0.01499 = 0.01350 -0.00073 0.00037 0.00224 C21 1 0.596853 -0.969064 0.243674 11.00000 0.00640 0.00397 = 0.00476 0.00160 -0.00107 -0.00175 AFIX 43 H21 2 0.680680 -0.986152 0.232513 11.00000 -1.20000 AFIX 0 C33 1 0.481061 -0.276098 0.325422 11.00000 0.03309 0.01024 = 0.01742 0.00370 0.00135 -0.00036 C54 1 0.778148 1.067478 0.054458 11.00000 0.02439 0.02143 = 0.02643 0.01185 -0.00096 -0.00025 AFIX 43 H54 2 0.786971 1.128821 0.036617 11.00000 -1.20000 AFIX 0 O5 6 0.618277 -0.739321 0.318052 11.00000 0.02025 0.02419 = 0.02598 -0.00745 0.00375 -0.00769 O1S 6 1.152226 0.245372 0.477667 11.00000 0.03910 0.06302 = 0.07849 0.02834 -0.01822 -0.02860 O9 6 0.629326 0.663444 0.111797 11.00000 0.01787 0.01565 = 0.03445 -0.00065 -0.00096 -0.00101 O3 6 0.629630 -0.835705 0.388568 11.00000 0.01991 0.01551 = 0.03648 0.00323 0.00511 -0.00594 N2 5 0.654871 -0.421600 0.344266 11.00000 0.01429 0.02002 = 0.02005 0.00486 0.00322 -0.00210 C9 1 0.667225 -0.950529 0.387842 11.00000 0.02719 0.01827 = 0.02101 -0.00036 -0.00393 -0.00516 F2 4 0.981341 -0.263561 0.447296 11.00000 0.05849 0.05339 = 0.07004 -0.04431 0.01881 -0.03437 N1 5 0.463931 -0.587478 0.365955 11.00000 0.01618 0.01311 = 0.02832 -0.00389 0.00103 -0.00048 C78 1 0.582207 1.306157 0.185708 11.00000 0.04171 0.02318 = 0.01815 -0.00028 -0.00230 -0.00068 AFIX 43 H78 2 0.558921 1.384186 0.195937 11.00000 -1.20000 AFIX 0 C47 1 0.896197 0.590843 0.133076 11.00000 0.01926 0.02196 = 0.03322 -0.00707 0.00406 0.00327 C1S 1 1.054191 0.185743 0.469884 11.00000 0.02801 0.05119 = 0.02555 0.01207 -0.00407 0.00155 N4 5 0.653434 1.078643 0.155623 11.00000 0.01973 0.01662 = 0.02030 0.00221 -0.00448 -0.00003 C23 1 0.361491 -0.982540 0.256217 11.00000 0.03771 0.03667 = 0.05666 0.01859 -0.02660 -0.02300 AFIX 43 H23 2 0.271360 -1.011453 0.253353 11.00000 -1.20000 AFIX 0 C45 1 0.666832 0.550176 0.111781 11.00000 0.02351 0.01507 = 0.02186 -0.00079 0.00439 -0.00425 O2S 6 1.151961 1.745252 0.022466 11.00000 0.03715 0.06078 = 0.09302 -0.03038 0.01175 -0.02042 C61 1 0.370911 0.833199 0.123298 11.00000 0.01454 0.01661 = 0.05370 -0.00220 -0.00301 0.00310 AFIX 43 H61 2 0.399156 0.757307 0.112654 11.00000 -1.20000 AFIX 0 C25 1 0.369894 -0.667833 0.377059 11.00000 0.02208 0.00830 = 0.05398 0.00310 -0.00005 0.00044 AFIX 43 H25 2 0.397102 -0.743827 0.387825 11.00000 -1.20000 AFIX 0 PART 5 C15 1 0.356701 -1.148546 0.413662 11.00000 0.02936 0.04046 = 0.05743 -0.00020 0.00952 -0.01102 AFIX 43 H15 2 0.265181 -1.171242 0.417725 11.00000 -1.20000 AFIX 0 PART 0 C2 1 0.778055 -0.432334 0.445571 11.00000 0.02352 0.02447 = 0.02767 0.00039 0.00333 -0.00060 AFIX 43 H2 2 0.786527 -0.370979 0.463419 11.00000 -1.20000 AFIX 0 C36 1 0.338229 -0.251923 0.320932 11.00000 0.03472 0.02990 = 0.03128 0.00595 -0.00110 0.00792 AFIX 43 H36 2 0.309981 -0.175536 0.310572 11.00000 -1.20000 AFIX 0 C32 1 0.582754 -0.194031 0.314063 11.00000 0.04027 0.02222 = 0.01604 0.00139 -0.00017 -0.00244 AFIX 43 H32 2 0.559436 -0.116093 0.303787 11.00000 -1.20000 AFIX 0 C4 1 0.559817 -0.497328 0.472685 11.00000 0.01304 0.02705 = 0.02345 -0.00114 -0.00061 -0.00427 C55 1 0.875394 1.060754 0.079825 11.00000 0.00887 0.01766 = 0.02719 -0.00573 0.00243 -0.00250 PART 3 C40 1 0.568567 0.621618 0.227448 11.00000 0.02064 0.01545 = 0.03201 0.00529 0.00820 -0.00827 PART 0 C34 1 0.522563 -0.390299 0.340392 11.00000 0.01674 0.01892 = 0.01698 -0.00301 -0.00026 0.00197 C70 1 0.521716 1.109314 0.159727 11.00000 0.02178 0.01497 = 0.01508 0.00064 0.00024 0.00155 C5S 1 1.059000 1.544631 0.032529 11.00000 0.04623 0.04912 = 0.06420 0.01283 0.01073 0.00434 AFIX 137 H5SA 2 1.006631 1.508934 0.013178 11.00000 -1.50000 H5SB 2 1.021028 1.516311 0.054866 11.00000 -1.50000 H5SC 2 1.153277 1.517215 0.030722 11.00000 -1.50000 AFIX 0 C02D 1 0.550701 -0.410682 0.499367 11.00000 0.01531 0.03237 = 0.02882 -0.00280 0.00284 -0.00465 AFIX 43 H02D 2 0.619694 -0.352120 0.504872 11.00000 -1.20000 AFIX 0 C1 1 0.664772 -0.514625 0.446249 11.00000 0.02584 0.02352 = 0.01470 -0.00124 0.00014 0.00415 PART 1 C51 1 0.357122 0.351994 0.086119 11.00000 0.02934 0.03277 = 0.06490 -0.01192 -0.00995 -0.00734 AFIX 43 H51 2 0.265528 0.329890 0.081919 11.00000 -1.20000 AFIX 0 PART 0 C67 1 0.714898 1.273159 0.181709 11.00000 0.03245 0.02210 = 0.02811 -0.00265 -0.00828 -0.01255 AFIX 43 H67 2 0.784212 1.328666 0.189103 11.00000 -1.20000 AFIX 0 C35 1 0.246219 -0.334137 0.330976 11.00000 0.01439 0.03466 = 0.04129 0.00930 -0.00233 0.00847 AFIX 43 H35 2 0.153131 -0.315938 0.327587 11.00000 -1.20000 AFIX 0 C16 1 1.029536 -0.963787 0.353983 11.00000 0.02098 0.02139 = 0.06833 -0.00209 0.00287 0.00368 C65 1 0.421734 1.021920 0.148307 11.00000 0.01310 0.01649 = 0.02472 0.00398 0.00306 0.00086 C39 1 0.872589 0.825287 0.210871 11.00000 0.01650 0.02237 = 0.02322 -0.00408 -0.00131 0.00281 C3 1 0.875205 -0.438741 0.420027 11.00000 0.01466 0.01461 = 0.02696 -0.00104 -0.00454 -0.00629 F14 4 1.122283 0.544524 0.121180 11.00000 0.03277 0.10821 = 0.11621 0.01651 0.02685 0.03503 C4S 1 1.052893 1.686412 0.030702 11.00000 0.03615 0.04330 = 0.03464 -0.00436 -0.00327 -0.00465 C66 1 0.749058 1.157616 0.166724 11.00000 0.01373 0.02052 = 0.02385 0.00234 0.00302 0.00343 AFIX 43 H66 2 0.841557 1.135155 0.164431 11.00000 -1.20000 AFIX 0 C64 1 0.284390 1.051738 0.153300 11.00000 0.02370 0.02882 = 0.02518 0.00306 -0.00096 0.00329 C56 1 0.559887 1.004310 0.027553 11.00000 0.01365 0.02326 = 0.02407 0.00029 -0.00149 0.00154 C7 1 0.346126 -0.509799 0.503983 11.00000 0.02812 0.04481 = 0.03868 0.00479 0.01409 0.00175 AFIX 43 H7 2 0.259048 -0.528506 0.513079 11.00000 -1.20000 AFIX 0 C6 1 0.427653 -0.419364 0.517358 11.00000 0.03236 0.05010 = 0.03610 -0.00059 0.00919 0.01002 AFIX 43 H6 2 0.403908 -0.367955 0.536688 11.00000 -1.20000 AFIX 0 C30 1 0.748480 -0.341762 0.333326 11.00000 0.01617 0.01973 = 0.02805 0.00414 0.00274 -0.00505 AFIX 43 H30 2 0.841079 -0.363204 0.336064 11.00000 -1.20000 AFIX 0 C63 1 0.189398 0.961000 0.141627 11.00000 0.00352 0.04259 = 0.04318 0.00634 -0.00154 0.00045 AFIX 43 H63 2 0.095112 0.975049 0.144266 11.00000 -1.20000 AFIX 0 C11 1 0.896441 -0.908881 0.366939 11.00000 0.01974 0.02375 = 0.03516 0.00210 -0.00770 0.00194 C59 1 0.345082 0.988233 -0.003994 11.00000 0.03277 0.05380 = 0.02932 -0.00479 -0.01417 -0.00998 AFIX 43 H59 2 0.258343 0.968714 -0.013166 11.00000 -1.20000 AFIX 0 C27 1 0.186566 -0.538916 0.357756 11.00000 0.01509 0.03987 = 0.03575 -0.01166 -0.00206 0.00203 AFIX 43 H27 2 0.092475 -0.525878 0.354360 11.00000 -1.20000 AFIX 0 C3S 1 0.921111 0.244419 0.462420 11.00000 0.05821 0.03467 = 0.07663 0.00635 -0.02169 0.00850 AFIX 137 H3SA 2 0.858284 0.225964 0.481580 11.00000 -1.50000 H3SB 2 0.884901 0.210879 0.440460 11.00000 -1.50000 H3SC 2 0.932383 0.335109 0.460298 11.00000 -1.50000 AFIX 0 C31 1 0.715464 -0.226838 0.317865 11.00000 0.03263 0.02407 = 0.02464 0.00140 0.00657 -0.01023 AFIX 43 H31 2 0.784916 -0.172149 0.310085 11.00000 -1.20000 AFIX 0 C71 1 0.245790 1.167153 0.168851 11.00000 0.00919 0.04879 = 0.04085 -0.00338 0.00202 0.01210 AFIX 43 H71 2 0.152786 1.186164 0.172046 11.00000 -1.20000 AFIX 0 C52 1 1.028908 0.537293 0.145704 11.00000 0.02227 0.02528 = 0.05443 -0.00368 0.00142 0.00328 C2S 1 1.059662 0.043063 0.467586 11.00000 0.04811 0.05120 = 0.06307 -0.00844 -0.01410 0.00546 AFIX 137 H2SA 2 1.153272 0.014928 0.470504 11.00000 -1.50000 H2SB 2 1.025866 0.016052 0.444682 11.00000 -1.50000 H2SC 2 1.003352 0.006815 0.486100 11.00000 -1.50000 AFIX 0 C46 1 0.798622 0.509768 0.123176 11.00000 0.02835 0.02012 = 0.03762 0.00382 -0.00432 0.00021 AFIX 43 H46 2 0.817681 0.422762 0.123753 11.00000 -1.20000 AFIX 0 C58 1 0.427744 1.080036 -0.017389 11.00000 0.03248 0.03273 = 0.03714 0.00424 -0.00923 0.01184 AFIX 43 H58 2 0.403825 1.131590 -0.036672 11.00000 -1.20000 AFIX 0 PART 3 C42 1 0.465814 0.477412 0.263517 11.00000 0.05148 0.02841 = 0.02521 -0.00544 0.01349 -0.00683 AFIX 43 H42 2 0.458354 0.416074 0.281400 11.00000 -1.20000 AFIX 0 C41 1 0.587670 0.537968 0.254588 11.00000 0.04087 0.02913 = 0.02267 -0.00408 -0.00074 0.00206 AFIX 43 H41 2 0.671950 0.523192 0.265773 11.00000 -1.20000 AFIX 0 PART 0 C6S 1 0.920465 1.742932 0.037759 11.00000 0.04021 0.04880 = 0.06776 -0.01547 0.02295 0.00175 AFIX 137 H6SA 2 0.932230 1.831620 0.043409 11.00000 -1.50000 H6SB 2 0.877831 1.700140 0.057582 11.00000 -1.50000 H6SC 2 0.862909 1.734776 0.016999 11.00000 -1.50000 AFIX 0 PART 1 C50 1 0.461617 0.272171 0.081735 11.00000 0.05072 0.02533 = 0.03808 -0.00770 -0.00104 -0.01807 AFIX 43 H50 2 0.450842 0.188302 0.074054 11.00000 -1.20000 AFIX 0 PART 0 C72 1 0.340314 1.248996 0.178988 11.00000 0.03348 0.02553 = 0.03265 -0.00583 -0.00344 0.00904 AFIX 43 H72 2 0.313010 1.325658 0.189361 11.00000 -1.20000 AFIX 0 PART 5 C13 1 0.589597 -1.173629 0.410066 11.00000 0.02202 0.01954 = 0.02072 -0.00122 -0.00039 0.00092 AFIX 43 H13 2 0.674354 -1.215027 0.411612 11.00000 -1.20000 AFIX 0 PART 0 C29 1 0.422072 -0.479541 0.351479 11.00000 0.01848 0.01513 = 0.01754 -0.00415 -0.00026 -0.00278 C22 1 0.466015 -1.024593 0.236173 11.00000 0.05131 0.02342 = 0.01828 -0.00137 -0.00767 -0.01231 AFIX 43 H22 2 0.454116 -1.086069 0.218489 11.00000 -1.20000 AFIX 0 C18 1 0.792946 -0.770669 0.276604 11.00000 0.02689 0.02764 = 0.02669 -0.00126 -0.00009 0.00037 AFIX 43 H18 2 0.825194 -0.821854 0.258071 11.00000 -1.20000 AFIX 0 C10 1 0.797642 -0.989762 0.376737 11.00000 0.02460 0.01462 = 0.04655 0.00020 0.00095 0.00521 AFIX 43 H10 2 0.816609 -1.076784 0.376141 11.00000 -1.20000 AFIX 0 C28 1 0.284849 -0.451403 0.347047 11.00000 0.01946 0.03472 = 0.02086 -0.00357 0.00015 -0.00295 PART 5 C14 1 0.462141 -1.227341 0.418045 11.00000 0.04223 0.01501 = 0.04300 0.00414 -0.00291 -0.00391 AFIX 43 H14 2 0.451826 -1.311199 0.425778 11.00000 -1.20000 AFIX 0 PART 2 S5A 7 0.620643 0.312654 0.087527 -21.00000 0.02247 0.02590 = 0.07932 -0.01200 -0.00132 -0.00560 PART 4 S4A 7 0.612178 0.521003 0.258130 -31.00000 0.02084 0.02302 = 0.04535 0.00427 0.00621 -0.00456 PART 6 S2A 7 0.613878 -1.188055 0.413133 -41.00000 0.02089 0.02855 = 0.07880 0.01274 0.00106 -0.00586 HKLF 4 REM 3_a.res in P2(1) REM wR2 = 0.0965, GooF = S = 1.105, Restrained GooF = 1.110 for all data REM R1 = 0.0556 for 16463 Fo > 4sig(Fo) and 0.0709 for all 19911 data REM 1116 parameters refined using 170 restraints END WGHT 0.0000 7.5243 REM Highest difference peak 1.291, deepest hole -2.857, 1-sigma level 0.122 Q1 1 0.7946 0.8595 0.1215 11.00000 0.05 1.29 Q2 1 0.7061 0.8614 0.1099 11.00000 0.05 1.26 Q3 1 0.7183 -0.6423 0.3904 11.00000 0.05 1.20 Q4 1 0.7261 0.8612 0.1582 11.00000 0.05 1.11 Q5 1 0.6163 0.8594 0.1346 11.00000 0.05 1.08 ; _shelx_res_checksum 89704 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.71853(3) -0.64254(6) 0.36670(2) 0.01732(9) Uani 1 1 d . . . . . Eu2 Eu 0.71852(3) 0.85746(6) 0.13331(2) 0.01721(9) Uani 1 1 d . . . . . S1 S 0.4155(3) -0.5858(3) 0.46944(7) 0.0327(6) Uani 1 1 d . . . . . S3 S 0.4045(3) -0.8761(3) 0.28623(9) 0.0434(7) Uani 1 1 d . . . . . S6 S 0.4153(3) 0.9141(3) 0.03062(7) 0.0326(6) Uani 1 1 d . . . . . S2 S 0.4053(3) -1.0067(3) 0.40030(12) 0.0427(11) Uani 0.780(6) 1 d D . P A 5 S4 S 0.4049(3) 0.6244(3) 0.21387(9) 0.0297(8) Uani 0.838(6) 1 d D . P B 3 S5 S 0.4052(3) 0.4926(3) 0.09959(12) 0.0426(11) Uani 0.776(6) 1 d D . P C 1 C49 C 0.5889(10) 0.3259(8) 0.0897(2) 0.015(3) Uani 1 1 d D U . C 1 F3 F 1.1081(6) -0.4141(7) 0.4321(2) 0.064(2) Uani 1 1 d . . . . . F16 F 1.1085(6) 1.0859(7) 0.0683(2) 0.065(2) Uani 1 1 d . . . . . O4 O 0.8959(6) -0.7895(6) 0.36774(19) 0.0275(16) Uani 1 1 d . . . . . O11 O 0.6479(6) 0.8986(5) 0.07556(16) 0.0221(14) Uani 1 1 d . . . . . O1 O 0.6476(6) -0.6011(5) 0.42435(16) 0.0217(14) Uani 1 1 d . . . . . O2 O 0.8803(6) -0.5108(6) 0.39333(16) 0.0201(13) Uani 1 1 d . . . . . O12 O 0.8806(6) 0.9884(6) 0.10669(17) 0.0213(14) Uani 1 1 d . . . . . F1 F 1.0220(7) -0.2952(7) 0.39301(17) 0.052(2) Uani 1 1 d . . . . . O8 O 0.8574(6) 0.8940(5) 0.18439(16) 0.0224(14) Uani 1 1 d . . . . . F10 F 1.0195(8) 0.7868(9) 0.2597(2) 0.084(3) Uani 1 1 d . . . . . O6 O 0.8582(6) -0.6056(5) 0.31563(16) 0.0228(15) Uani 1 1 d . . . . . F15 F 1.0798(8) 0.5959(7) 0.1729(2) 0.074(3) Uani 1 1 d . . . . . F13 F 1.0233(7) 0.4174(6) 0.1551(2) 0.074(3) Uani 1 1 d . . . . . F8 F 0.9987(9) -0.5267(8) 0.2575(3) 0.103(4) Uani 1 1 d . . . . . O10 O 0.8966(6) 0.7095(6) 0.13232(18) 0.0255(15) Uani 1 1 d . . . . . F9 F 1.1113(5) -0.6545(12) 0.28677(16) 0.070(2) Uani 1 1 d . . . . . F4 F 1.0227(7) -1.0831(6) 0.3447(2) 0.074(3) Uani 1 1 d . . . . . F11 F 1.1113(5) 0.8477(13) 0.21343(16) 0.073(2) Uani 1 1 d . . . . . F5 F 1.0795(8) -0.9036(7) 0.3270(2) 0.074(3) Uani 1 1 d . . . . . C44 C 1.0010(9) 0.8550(16) 0.2318(2) 0.034(2) Uani 1 1 d . . . . . F17 F 1.0216(8) 1.2042(7) 0.10684(18) 0.056(2) Uani 1 1 d . . . . . O7 O 0.6186(6) 0.7604(6) 0.18183(17) 0.0245(15) Uani 1 1 d . . . . . C69 C 0.4815(9) 1.2241(8) 0.1746(2) 0.0216(19) Uani 1 1 d . . . . . C24 C 1.0010(9) -0.6482(15) 0.2685(2) 0.033(2) Uani 1 1 d . . . . . C26 C 0.2366(8) -0.6430(16) 0.3733(2) 0.031(2) Uani 1 1 d . . . . . H26 H 0.173861 -0.702466 0.382037 0.037 Uiso 1 1 calc R U . . . N3 N 0.4645(7) 0.9127(7) 0.13403(19) 0.0196(16) Uani 1 1 d . . . . . C8 C 0.9962(10) -0.3511(10) 0.4235(3) 0.033(2) Uani 1 1 d . . . . . C38 C 0.7922(9) 0.7304(9) 0.2236(3) 0.026(2) Uani 1 1 d . . . . . H38 H 0.824141 0.679822 0.242258 0.031 Uiso 1 1 calc R U . . . F7 F 1.0185(8) -0.7114(9) 0.2402(2) 0.078(3) Uani 1 1 d . . . . . C60 C 0.9962(10) 1.1496(10) 0.0766(3) 0.033(2) Uani 1 1 d . . . . . F12 F 0.9969(9) 0.9708(8) 0.2427(3) 0.106(4) Uani 1 1 d . . . . . C19 C 0.8736(8) -0.6753(7) 0.2895(2) 0.018(2) Uani 1 1 d . . . . . C12 C 0.5695(8) -1.0464(7) 0.3993(2) 0.0200(19) Uani 1 1 d D . . A 5 C43 C 0.3608(10) 0.5167(7) 0.2437(2) 0.036(3) Uani 1 1 d D . . B 3 H43 H 0.271143 0.486364 0.246393 0.043 Uiso 1 1 calc R U . B 3 C62 C 0.2350(8) 0.8551(15) 0.1268(2) 0.030(2) Uani 1 1 d . . . . . H62 H 0.172121 0.794619 0.118660 0.036 Uiso 1 1 calc R U . . . F6 F 1.1224(7) -0.9555(9) 0.3793(2) 0.078(3) Uani 1 1 d . . . . . C53 C 0.6646(9) 0.9865(8) 0.0537(2) 0.0194(19) Uani 1 1 d . . . . . C20 C 0.5699(9) -0.8773(8) 0.2734(2) 0.0185(18) Uani 1 1 d . . . . . C48 C 0.5694(8) 0.4534(7) 0.1004(2) 0.0204(19) Uani 1 1 d D . . C 1 F18 F 0.9814(7) 1.2372(7) 0.0531(2) 0.063(2) Uani 1 1 d . . . . . C57 C 0.5509(10) 1.0892(10) 0.0005(3) 0.028(2) Uani 1 1 d . . . . . H57 H 0.620106 1.147076 -0.005348 0.033 Uiso 1 1 calc R U . . . C17 C 0.6618(9) -0.7926(8) 0.2909(2) 0.021(2) Uani 1 1 d . . . . . C37 C 0.6631(9) 0.7069(8) 0.2092(2) 0.0172(18) Uani 1 1 d . . . . . C21 C 0.5969(7) -0.9691(6) 0.24367(18) 0.0050(14) Uani 1 1 d . U . . . H21 H 0.680680 -0.986152 0.232513 0.006 Uiso 1 1 calc R U . . . C33 C 0.4811(9) -0.2761(8) 0.3254(2) 0.0202(19) Uani 1 1 d . . . . . C54 C 0.7781(9) 1.0675(9) 0.0545(2) 0.024(2) Uani 1 1 d . . . . . H54 H 0.786971 1.128821 0.036617 0.029 Uiso 1 1 calc R U . . . O5 O 0.6183(6) -0.7393(6) 0.31805(16) 0.0235(14) Uani 1 1 d . . . . . O1S O 1.1522(8) 0.2454(8) 0.4777(2) 0.060(3) Uani 1 1 d . . . . . O9 O 0.6293(6) 0.6634(6) 0.11180(17) 0.0227(14) Uani 1 1 d . . . . . O3 O 0.6296(6) -0.8357(6) 0.38857(17) 0.0240(15) Uani 1 1 d . . . . . N2 N 0.6549(7) -0.4216(7) 0.34427(19) 0.0181(16) Uani 1 1 d . . . . . C9 C 0.6672(9) -0.9505(8) 0.3878(2) 0.022(2) Uani 1 1 d . . . . . F2 F 0.9813(7) -0.2636(7) 0.4473(2) 0.061(2) Uani 1 1 d . . . . . N1 N 0.4639(7) -0.5875(7) 0.3660(2) 0.0192(16) Uani 1 1 d . . . . . C78 C 0.5822(10) 1.3062(9) 0.1857(2) 0.028(2) Uani 1 1 d . . . . . H78 H 0.558921 1.384186 0.195937 0.033 Uiso 1 1 calc R U . . . C47 C 0.8962(9) 0.5908(9) 0.1331(3) 0.025(2) Uani 1 1 d . . . . . C1S C 1.0542(11) 0.1857(11) 0.4699(3) 0.035(3) Uani 1 1 d . . . . . N4 N 0.6534(7) 1.0786(7) 0.15562(19) 0.0189(16) Uani 1 1 d . . . . . C23 C 0.3615(11) -0.9825(10) 0.2562(3) 0.044(3) Uani 1 1 d . . . . . H23 H 0.271360 -1.011453 0.253353 0.052 Uiso 1 1 calc R U . . . C45 C 0.6668(9) 0.5502(8) 0.1118(2) 0.0201(19) Uani 1 1 d . . . . . O2S O 1.1520(8) 1.7453(9) 0.0225(3) 0.064(3) Uani 1 1 d . . . . . C61 C 0.3709(9) 0.8332(8) 0.1233(3) 0.028(3) Uani 1 1 d . . . . . H61 H 0.399156 0.757307 0.112654 0.034 Uiso 1 1 calc R U . . . C25 C 0.3699(9) -0.6678(7) 0.3771(3) 0.028(2) Uani 1 1 d . . . . . H25 H 0.397102 -0.743827 0.387825 0.034 Uiso 1 1 calc R U . . . C15 C 0.3567(9) -1.1485(10) 0.4137(3) 0.042(2) Uani 1 1 d D . . A 5 H15 H 0.265181 -1.171242 0.417725 0.051 Uiso 1 1 calc R U . A 5 C2 C 0.7781(9) -0.4323(9) 0.4456(3) 0.025(2) Uani 1 1 d . . . . . H2 H 0.786527 -0.370979 0.463419 0.030 Uiso 1 1 calc R U . . . C36 C 0.3382(10) -0.2519(10) 0.3209(3) 0.032(2) Uani 1 1 d . . . . . H36 H 0.309981 -0.175536 0.310572 0.038 Uiso 1 1 calc R U . . . C32 C 0.5828(10) -0.1940(9) 0.3141(2) 0.026(2) Uani 1 1 d . . . . . H32 H 0.559436 -0.116093 0.303787 0.031 Uiso 1 1 calc R U . . . C4 C 0.5598(9) -0.4973(9) 0.4727(2) 0.021(2) Uani 1 1 d . . . . . C55 C 0.8754(8) 1.0608(8) 0.0798(2) 0.0179(18) Uani 1 1 d . . . . . C40 C 0.5686(8) 0.6216(7) 0.2274(2) 0.023(2) Uani 1 1 d D . . B 3 C34 C 0.5226(9) -0.3903(8) 0.3404(2) 0.0175(18) Uani 1 1 d . . . . . C70 C 0.5217(9) 1.1093(8) 0.1597(2) 0.0173(18) Uani 1 1 d . . . . . C5S C 1.0590(12) 1.5446(12) 0.0325(4) 0.053(3) Uani 1 1 d . . . . . H5SA H 1.006631 1.508934 0.013178 0.080 Uiso 1 1 calc R U . . . H5SB H 1.021028 1.516311 0.054866 0.080 Uiso 1 1 calc R U . . . H5SC H 1.153277 1.517215 0.030722 0.080 Uiso 1 1 calc R U . . . C02D C 0.5507(9) -0.4107(9) 0.4994(3) 0.026(2) Uani 1 1 d . . . . . H02D H 0.619694 -0.352120 0.504872 0.031 Uiso 1 1 calc R U . . . C1 C 0.6648(9) -0.5146(9) 0.4462(2) 0.021(2) Uani 1 1 d . . . . . C51 C 0.3571(9) 0.3520(10) 0.0861(2) 0.042(2) Uani 1 1 d D . . C 1 H51 H 0.265528 0.329890 0.081919 0.051 Uiso 1 1 calc R U . C 1 C67 C 0.7149(10) 1.2732(9) 0.1817(3) 0.028(2) Uani 1 1 d . . . . . H67 H 0.784212 1.328666 0.189103 0.033 Uiso 1 1 calc R U . . . C35 C 0.2462(9) -0.3341(9) 0.3310(3) 0.030(2) Uani 1 1 d . . . . . H35 H 0.153131 -0.315938 0.327587 0.036 Uiso 1 1 calc R U . . . C16 C 1.0295(10) -0.9638(9) 0.3540(3) 0.037(3) Uani 1 1 d . . . . . C65 C 0.4217(8) 1.0219(8) 0.1483(2) 0.0181(18) Uani 1 1 d . . . . . C39 C 0.8726(8) 0.8253(8) 0.2109(2) 0.021(2) Uani 1 1 d . . . . . C3 C 0.8752(8) -0.4387(8) 0.4200(2) 0.0187(18) Uani 1 1 d . . . . . F14 F 1.1223(7) 0.5445(9) 0.1212(3) 0.086(3) Uani 1 1 d . . . . . C4S C 1.0529(11) 1.6864(11) 0.0307(3) 0.038(3) Uani 1 1 d . . . . . C66 C 0.7491(9) 1.1576(8) 0.1667(2) 0.0194(19) Uani 1 1 d . . . . . H66 H 0.841557 1.135155 0.164431 0.023 Uiso 1 1 calc R U . . . C64 C 0.2844(9) 1.0517(9) 0.1533(3) 0.026(2) Uani 1 1 d . . . . . C56 C 0.5599(9) 1.0043(9) 0.0276(2) 0.0203(19) Uani 1 1 d . . . . . C7 C 0.3461(11) -0.5098(11) 0.5040(3) 0.037(3) Uani 1 1 d . . . . . H7 H 0.259048 -0.528506 0.513079 0.045 Uiso 1 1 calc R U . . . C6 C 0.4277(11) -0.4194(11) 0.5174(3) 0.040(3) Uani 1 1 d . . . . . H6 H 0.403908 -0.367955 0.536688 0.047 Uiso 1 1 calc R U . . . C30 C 0.7485(9) -0.3418(8) 0.3333(2) 0.0213(19) Uani 1 1 d . . . . . H30 H 0.841079 -0.363204 0.336064 0.026 Uiso 1 1 calc R U . . . C63 C 0.1894(9) 0.9610(10) 0.1416(3) 0.030(2) Uani 1 1 d . . . . . H63 H 0.095112 0.975049 0.144266 0.036 Uiso 1 1 calc R U . . . C11 C 0.8964(9) -0.9089(9) 0.3669(3) 0.026(2) Uani 1 1 d . . . . . C59 C 0.3451(11) 0.9882(11) -0.0040(3) 0.039(3) Uani 1 1 d . . . . . H59 H 0.258343 0.968714 -0.013166 0.046 Uiso 1 1 calc R U . . . C27 C 0.1866(10) -0.5389(10) 0.3578(3) 0.030(2) Uani 1 1 d . . . . . H27 H 0.092475 -0.525878 0.354360 0.036 Uiso 1 1 calc R U . . . C3S C 0.9211(13) 0.2444(11) 0.4624(4) 0.057(4) Uani 1 1 d . . . . . H3SA H 0.858284 0.225964 0.481580 0.085 Uiso 1 1 calc R U . . . H3SB H 0.884901 0.210879 0.440460 0.085 Uiso 1 1 calc R U . . . H3SC H 0.932383 0.335109 0.460298 0.085 Uiso 1 1 calc R U . . . C31 C 0.7155(10) -0.2268(9) 0.3179(2) 0.027(2) Uani 1 1 d . . . . . H31 H 0.784916 -0.172149 0.310085 0.033 Uiso 1 1 calc R U . . . C71 C 0.2458(9) 1.1672(10) 0.1689(3) 0.033(2) Uani 1 1 d . . . . . H71 H 0.152786 1.186164 0.172046 0.040 Uiso 1 1 calc R U . . . C52 C 1.0289(10) 0.5373(10) 0.1457(3) 0.034(2) Uani 1 1 d . . . . . C2S C 1.0597(13) 0.0431(12) 0.4676(4) 0.054(3) Uani 1 1 d . . . . . H2SA H 1.153272 0.014928 0.470504 0.081 Uiso 1 1 calc R U . . . H2SB H 1.025866 0.016052 0.444682 0.081 Uiso 1 1 calc R U . . . H2SC H 1.003352 0.006815 0.486100 0.081 Uiso 1 1 calc R U . . . C46 C 0.7986(10) 0.5098(9) 0.1232(3) 0.029(2) Uani 1 1 d . . . . . H46 H 0.817681 0.422762 0.123753 0.034 Uiso 1 1 calc R U . . . C58 C 0.4277(11) 1.0800(10) -0.0174(3) 0.034(2) Uani 1 1 d . . . . . H58 H 0.403825 1.131590 -0.036672 0.041 Uiso 1 1 calc R U . . . C42 C 0.4658(10) 0.4774(9) 0.2635(2) 0.035(3) Uani 1 1 d D . . B 3 H42 H 0.458354 0.416074 0.281400 0.042 Uiso 1 1 calc R U . B 3 C41 C 0.5877(13) 0.5380(9) 0.2546(3) 0.031(4) Uani 1 1 d D U . B 3 H41 H 0.671950 0.523192 0.265773 0.037 Uiso 1 1 calc R U . B 3 C6S C 0.9205(11) 1.7429(12) 0.0378(4) 0.052(4) Uani 1 1 d . . . . . H6SA H 0.932230 1.831620 0.043409 0.078 Uiso 1 1 calc R U . . . H6SB H 0.877831 1.700140 0.057582 0.078 Uiso 1 1 calc R U . . . H6SC H 0.862909 1.734776 0.016999 0.078 Uiso 1 1 calc R U . . . C50 C 0.4616(10) 0.2722(9) 0.0817(2) 0.038(3) Uani 1 1 d D . . C 1 H50 H 0.450842 0.188302 0.074054 0.046 Uiso 1 1 calc R U . C 1 C72 C 0.3403(10) 1.2490(9) 0.1790(3) 0.031(2) Uani 1 1 d . . . . . H72 H 0.313010 1.325658 0.189361 0.037 Uiso 1 1 calc R U . . . C13 C 0.5896(11) -1.1736(9) 0.4101(3) 0.021(3) Uani 1 1 d D U . A 5 H13 H 0.674354 -1.215027 0.411612 0.025 Uiso 1 1 calc R U . A 5 C29 C 0.4221(9) -0.4795(8) 0.3515(2) 0.0170(18) Uani 1 1 d . . . . . C22 C 0.4660(11) -1.0246(9) 0.2362(3) 0.031(2) Uani 1 1 d . . . . . H22 H 0.454116 -1.086069 0.218489 0.037 Uiso 1 1 calc R U . . . C18 C 0.7929(9) -0.7707(9) 0.2766(3) 0.027(2) Uani 1 1 d . . . . . H18 H 0.825194 -0.821854 0.258071 0.032 Uiso 1 1 calc R U . . . C10 C 0.7976(9) -0.9898(9) 0.3767(3) 0.029(2) Uani 1 1 d . . . . . H10 H 0.816609 -1.076784 0.376141 0.034 Uiso 1 1 calc R U . . . C28 C 0.2848(9) -0.4514(10) 0.3470(2) 0.025(2) Uani 1 1 d . . . . . C14 C 0.4621(9) -1.2273(9) 0.4180(3) 0.033(2) Uani 1 1 d D . . A 5 H14 H 0.451826 -1.311199 0.425778 0.040 Uiso 1 1 calc R U . A 5 S5A S 0.6206(17) 0.3127(17) 0.0875(6) 0.0426(11) Uani 0.224(6) 1 d . . P C 2 S4A S 0.612(2) 0.521(2) 0.2581(7) 0.0297(8) Uani 0.162(6) 1 d . . P B 4 S2A S 0.6139(17) -1.1881(17) 0.4131(7) 0.0427(11) Uani 0.220(6) 1 d . . P A 6 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 Eu1 0.01488(19) 0.01502(17) 0.0221(2) -0.0021(3) 0.00075(15) -0.0025(3) Eu2 0.01517(19) 0.01475(17) 0.0217(2) 0.0014(3) -0.00056(15) -0.0019(3) S1 0.0287(14) 0.0336(13) 0.0358(15) -0.0002(12) 0.0093(11) -0.0072(11) S3 0.0346(16) 0.0337(15) 0.062(2) -0.0018(15) -0.0072(14) -0.0062(12) S6 0.0280(14) 0.0350(13) 0.0348(15) 0.0014(12) -0.0081(11) -0.0070(11) S2 0.0209(18) 0.0286(18) 0.079(3) 0.0127(19) 0.0011(18) -0.0059(14) S4 0.0208(15) 0.0230(15) 0.045(2) 0.0043(14) 0.0062(13) -0.0046(11) S5 0.0225(18) 0.0259(18) 0.079(3) -0.0120(19) -0.0013(18) -0.0056(14) C49 0.020(4) 0.008(4) 0.019(4) 0.003(3) 0.001(3) 0.002(3) F3 0.021(4) 0.076(5) 0.096(6) 0.000(5) -0.020(4) -0.014(3) F16 0.022(4) 0.064(5) 0.108(7) 0.001(5) 0.019(4) -0.014(3) O4 0.017(3) 0.019(3) 0.046(5) 0.000(3) 0.003(3) 0.004(3) O11 0.022(3) 0.019(3) 0.025(3) 0.003(2) 0.001(3) -0.007(2) O1 0.017(3) 0.022(3) 0.026(3) 0.001(3) 0.001(3) -0.006(2) O2 0.011(3) 0.025(3) 0.025(4) -0.002(3) 0.004(3) -0.003(2) O12 0.017(3) 0.021(3) 0.026(4) 0.008(3) -0.003(3) -0.005(3) F1 0.061(5) 0.054(4) 0.042(4) -0.002(3) 0.009(4) -0.035(4) O8 0.020(3) 0.020(3) 0.027(3) 0.000(3) 0.000(3) -0.004(2) F10 0.045(5) 0.140(8) 0.067(6) 0.053(5) -0.036(4) -0.047(5) O6 0.016(3) 0.024(4) 0.028(3) 0.001(3) 0.005(3) -0.007(2) F15 0.059(5) 0.066(5) 0.097(7) -0.021(5) -0.051(5) 0.025(4) F13 0.045(4) 0.027(3) 0.150(8) 0.021(4) -0.041(5) 0.009(3) F8 0.086(7) 0.063(6) 0.159(10) 0.058(6) 0.078(7) 0.009(5) O10 0.013(3) 0.023(3) 0.041(4) -0.001(3) -0.001(3) 0.002(3) F9 0.017(3) 0.136(7) 0.056(4) 0.015(7) 0.002(3) -0.007(6) F4 0.037(4) 0.031(3) 0.155(8) -0.026(5) 0.037(5) 0.003(3) F11 0.022(3) 0.140(7) 0.056(4) -0.024(7) -0.002(3) -0.010(6) F5 0.064(5) 0.059(5) 0.100(6) 0.018(5) 0.054(5) 0.018(4) C44 0.026(4) 0.044(5) 0.031(5) -0.003(7) -0.008(4) -0.011(7) F17 0.069(5) 0.056(5) 0.044(4) -0.002(4) -0.006(4) -0.041(4) O7 0.017(3) 0.028(4) 0.028(4) 0.009(3) -0.003(3) -0.013(3) C69 0.028(5) 0.017(4) 0.020(5) -0.005(4) -0.003(4) -0.002(4) C24 0.025(4) 0.040(5) 0.033(5) -0.005(7) 0.004(4) 0.002(7) C26 0.020(4) 0.026(4) 0.047(5) -0.002(8) -0.009(4) -0.012(6) N3 0.015(4) 0.019(4) 0.025(4) -0.002(3) -0.003(3) -0.007(3) C8 0.024(5) 0.044(6) 0.032(6) -0.011(5) 0.001(4) -0.009(5) C38 0.023(5) 0.028(5) 0.028(5) 0.007(4) 0.004(4) 0.003(4) F7 0.052(5) 0.125(8) 0.057(5) -0.045(5) 0.034(4) -0.038(5) C60 0.023(5) 0.042(6) 0.033(6) 0.008(5) -0.001(4) -0.011(5) F12 0.078(6) 0.067(6) 0.173(11) -0.072(6) -0.080(7) 0.019(5) C19 0.013(4) 0.020(5) 0.022(5) 0.002(3) 0.004(3) 0.003(3) C12 0.020(5) 0.014(4) 0.026(5) 0.001(4) -0.004(4) -0.003(3) C43 0.039(6) 0.022(5) 0.046(7) -0.010(5) 0.021(5) -0.014(4) C62 0.019(4) 0.020(4) 0.052(6) 0.008(7) 0.008(4) -0.008(6) F6 0.035(4) 0.100(7) 0.100(7) -0.005(6) -0.021(4) 0.030(4) C53 0.023(5) 0.018(4) 0.017(5) -0.006(4) 0.000(4) 0.005(4) C20 0.021(5) 0.012(4) 0.022(5) 0.001(4) -0.007(4) -0.005(3) C48 0.027(5) 0.005(4) 0.029(5) 0.001(4) -0.001(4) 0.001(3) F18 0.065(5) 0.053(5) 0.072(5) 0.045(4) -0.023(4) -0.040(4) C57 0.024(5) 0.030(6) 0.030(6) 0.007(5) 0.002(5) -0.001(4) C17 0.027(5) 0.021(5) 0.015(5) 0.002(4) 0.003(4) 0.001(4) C37 0.023(5) 0.015(4) 0.013(4) -0.001(3) 0.000(4) 0.002(3) C21 0.0064(18) 0.0040(18) 0.0048(18) 0.0016(13) -0.0011(13) -0.0018(13) C33 0.033(5) 0.010(4) 0.017(5) 0.004(3) 0.001(4) 0.000(4) C54 0.024(5) 0.021(5) 0.026(5) 0.012(4) -0.001(4) 0.000(4) O5 0.020(3) 0.024(3) 0.026(4) -0.007(3) 0.004(3) -0.008(3) O1S 0.039(5) 0.063(6) 0.078(7) 0.028(5) -0.018(4) -0.029(4) O9 0.018(3) 0.016(3) 0.034(4) -0.001(3) -0.001(3) -0.001(2) O3 0.020(3) 0.016(3) 0.036(4) 0.003(3) 0.005(3) -0.006(3) N2 0.014(4) 0.020(4) 0.020(4) 0.005(3) 0.003(3) -0.002(3) C9 0.027(5) 0.018(5) 0.021(5) 0.000(4) -0.004(4) -0.005(4) F2 0.058(5) 0.053(4) 0.070(5) -0.044(4) 0.019(4) -0.034(4) N1 0.016(4) 0.013(3) 0.028(4) -0.004(3) 0.001(3) 0.000(3) C78 0.042(6) 0.023(5) 0.018(5) 0.000(4) -0.002(4) -0.001(4) C47 0.019(5) 0.022(5) 0.033(6) -0.007(4) 0.004(4) 0.003(4) C1S 0.028(6) 0.051(7) 0.026(6) 0.012(5) -0.004(4) 0.002(5) N4 0.020(4) 0.017(4) 0.020(4) 0.002(3) -0.004(3) 0.000(3) C23 0.038(7) 0.037(6) 0.057(8) 0.019(6) -0.027(6) -0.023(5) C45 0.024(5) 0.015(4) 0.022(5) -0.001(4) 0.004(4) -0.004(4) O2S 0.037(5) 0.061(6) 0.093(8) -0.030(6) 0.012(5) -0.020(4) C61 0.015(4) 0.017(6) 0.054(6) -0.002(4) -0.003(4) 0.003(3) C25 0.022(5) 0.008(6) 0.054(6) 0.003(4) 0.000(4) 0.000(3) C15 0.029(5) 0.040(6) 0.057(6) 0.000(9) 0.010(4) -0.011(7) C2 0.024(5) 0.024(5) 0.028(5) 0.000(4) 0.003(4) -0.001(4) C36 0.035(6) 0.030(6) 0.031(6) 0.006(5) -0.001(5) 0.008(4) C32 0.040(6) 0.022(4) 0.016(5) 0.001(4) 0.000(4) -0.002(4) C4 0.013(4) 0.027(5) 0.023(5) -0.001(4) -0.001(4) -0.004(4) C55 0.009(4) 0.018(4) 0.027(5) -0.006(4) 0.002(4) -0.002(3) C40 0.021(5) 0.015(4) 0.032(5) 0.005(4) 0.008(4) -0.008(3) C34 0.017(4) 0.019(4) 0.017(4) -0.003(4) 0.000(3) 0.002(3) C70 0.022(5) 0.015(4) 0.015(4) 0.001(3) 0.000(4) 0.002(3) C5S 0.046(8) 0.049(8) 0.064(9) 0.013(7) 0.011(7) 0.004(6) C02D 0.015(4) 0.032(5) 0.029(5) -0.003(4) 0.003(4) -0.005(4) C1 0.026(5) 0.024(5) 0.015(4) -0.001(4) 0.000(4) 0.004(4) C51 0.029(5) 0.033(5) 0.065(7) -0.012(8) -0.010(5) -0.007(7) C67 0.032(6) 0.022(5) 0.028(5) -0.003(4) -0.008(4) -0.013(4) C35 0.014(5) 0.035(6) 0.041(6) 0.009(5) -0.002(4) 0.008(4) C16 0.021(5) 0.021(5) 0.068(8) -0.002(5) 0.003(5) 0.004(4) C65 0.013(4) 0.016(4) 0.025(5) 0.004(4) 0.003(4) 0.001(3) C39 0.017(4) 0.022(5) 0.023(5) -0.004(3) -0.001(3) 0.003(3) C3 0.015(4) 0.015(4) 0.027(5) -0.001(4) -0.005(4) -0.006(3) F14 0.033(4) 0.108(7) 0.116(7) 0.017(6) 0.027(5) 0.035(4) C4S 0.036(7) 0.043(7) 0.035(6) -0.004(5) -0.003(5) -0.005(5) C66 0.014(4) 0.021(4) 0.024(5) 0.002(4) 0.003(4) 0.003(3) C64 0.024(5) 0.029(5) 0.025(5) 0.003(4) -0.001(4) 0.003(4) C56 0.014(4) 0.023(5) 0.024(5) 0.000(4) -0.001(4) 0.002(4) C7 0.028(6) 0.045(7) 0.039(6) 0.005(5) 0.014(5) 0.002(5) C6 0.032(6) 0.050(8) 0.036(7) -0.001(6) 0.009(5) 0.010(5) C30 0.016(4) 0.020(4) 0.028(5) 0.004(4) 0.003(4) -0.005(4) C63 0.004(4) 0.043(6) 0.043(6) 0.006(5) -0.002(4) 0.000(4) C11 0.020(5) 0.024(5) 0.035(6) 0.002(4) -0.008(4) 0.002(4) C59 0.033(6) 0.054(7) 0.029(6) -0.005(5) -0.014(5) -0.010(5) C27 0.015(5) 0.040(6) 0.036(6) -0.012(5) -0.002(4) 0.002(4) C3S 0.058(9) 0.035(7) 0.077(10) 0.006(7) -0.022(7) 0.009(6) C31 0.033(6) 0.024(5) 0.025(5) 0.001(4) 0.007(4) -0.010(4) C71 0.009(4) 0.049(7) 0.041(6) -0.003(5) 0.002(4) 0.012(4) C52 0.022(5) 0.025(5) 0.054(7) -0.004(5) 0.001(5) 0.003(4) C2S 0.048(8) 0.051(8) 0.063(9) -0.008(7) -0.014(7) 0.005(6) C46 0.028(6) 0.020(5) 0.038(6) 0.004(4) -0.004(5) 0.000(4) C58 0.032(6) 0.033(6) 0.037(6) 0.004(5) -0.009(5) 0.012(5) C42 0.051(7) 0.028(5) 0.025(5) -0.005(5) 0.013(5) -0.007(5) C41 0.041(6) 0.029(6) 0.023(5) -0.004(4) -0.001(4) 0.002(4) C6S 0.040(7) 0.049(8) 0.068(9) -0.015(7) 0.023(6) 0.002(6) C50 0.051(7) 0.025(5) 0.038(6) -0.008(5) -0.001(5) -0.018(5) C72 0.033(6) 0.026(5) 0.033(6) -0.006(5) -0.003(5) 0.009(4) C13 0.022(3) 0.020(3) 0.021(3) -0.0012(14) -0.0004(14) 0.0009(14) C29 0.018(4) 0.015(4) 0.018(4) -0.004(4) 0.000(3) -0.003(3) C22 0.051(6) 0.023(5) 0.018(5) -0.001(4) -0.008(5) -0.012(5) C18 0.027(5) 0.028(5) 0.027(5) -0.001(4) 0.000(4) 0.000(4) C10 0.025(5) 0.015(4) 0.047(6) 0.000(4) 0.001(5) 0.005(4) C28 0.019(5) 0.035(5) 0.021(5) -0.004(4) 0.000(4) -0.003(4) C14 0.042(6) 0.015(4) 0.043(6) 0.004(5) -0.003(5) -0.004(4) S5A 0.0225(18) 0.0259(18) 0.079(3) -0.0120(19) -0.0013(18) -0.0056(14) S4A 0.0208(15) 0.0230(15) 0.045(2) 0.0043(14) 0.0062(13) -0.0046(11) S2A 0.0209(18) 0.0286(18) 0.079(3) 0.0127(19) 0.0011(18) -0.0059(14) 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' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Eu1 O2 83.5(2) . . ? O4 Eu1 O6 72.4(2) . . ? O4 Eu1 O3 72.1(2) . . ? O4 Eu1 N2 142.7(2) . . ? O4 Eu1 N1 151.3(2) . . ? O1 Eu1 O4 109.4(2) . . ? O1 Eu1 O2 71.7(2) . . ? O1 Eu1 O6 153.2(2) . . ? O1 Eu1 O3 74.2(2) . . ? O1 Eu1 N2 93.7(2) . . ? O1 Eu1 N1 71.2(2) . . ? O2 Eu1 O6 82.1(2) . . ? O2 Eu1 O3 127.8(2) . . ? O2 Eu1 N2 76.3(2) . . ? O2 Eu1 N1 121.9(2) . . ? O6 Eu1 N2 74.0(2) . . ? O6 Eu1 N1 120.6(2) . . ? O5 Eu1 O4 91.9(2) . . ? O5 Eu1 O1 134.3(2) . . ? O5 Eu1 O2 152.9(2) . . ? O5 Eu1 O6 71.1(2) . . ? O5 Eu1 O3 74.9(2) . . ? O5 Eu1 N2 92.2(2) . . ? O5 Eu1 N1 71.4(2) . . ? O3 Eu1 O6 129.1(2) . . ? O3 Eu1 N2 144.4(2) . . ? O3 Eu1 N1 81.0(2) . . ? N1 Eu1 N2 63.4(2) . . ? O11 Eu2 O12 71.8(2) . . ? O11 Eu2 O8 153.39(19) . . ? O11 Eu2 O10 109.3(2) . . ? O11 Eu2 N3 71.2(2) . . ? O11 Eu2 O9 74.5(2) . . ? O11 Eu2 N4 93.6(2) . . ? O12 Eu2 O8 82.3(2) . . ? O12 Eu2 O10 83.4(2) . . ? O12 Eu2 N3 122.0(2) . . ? O12 Eu2 O9 128.0(2) . . ? O12 Eu2 N4 76.6(2) . . ? O8 Eu2 N3 120.5(2) . . ? O8 Eu2 N4 74.3(2) . . ? O10 Eu2 O8 72.4(2) . . ? O10 Eu2 N3 151.3(2) . . ? O10 Eu2 O9 71.9(2) . . ? O10 Eu2 N4 143.0(2) . . ? O7 Eu2 O11 134.3(2) . . ? O7 Eu2 O12 153.0(2) . . ? O7 Eu2 O8 70.9(2) . . ? O7 Eu2 O10 91.7(2) . . ? O7 Eu2 N3 71.5(2) . . ? O7 Eu2 O9 74.5(2) . . ? O7 Eu2 N4 92.3(2) . . ? N3 Eu2 N4 63.0(2) . . ? O9 Eu2 O8 128.7(2) . . ? O9 Eu2 N3 81.0(2) . . ? O9 Eu2 N4 144.0(2) . . ? C7 S1 C4 90.9(5) . . ? C23 S3 C20 92.4(5) . . ? C59 S6 C56 91.4(5) . . ? C15 S2 C12 93.2(4) . . ? C43 S4 C40 91.6(5) . . ? C51 S5 C48 93.2(5) . . ? C50 C49 C48 109.1(8) . . ? C11 O4 Eu1 132.0(6) . . ? C53 O11 Eu2 135.7(6) . . ? C1 O1 Eu1 136.1(5) . . ? C3 O2 Eu1 132.5(5) . . ? C55 O12 Eu2 132.4(5) . . ? C39 O8 Eu2 128.4(5) . . ? C19 O6 Eu1 127.8(5) . . ? C47 O10 Eu2 131.7(6) . . ? F10 C44 F12 105.8(10) . . ? F10 C44 C39 115.2(10) . . ? F11 C44 F10 106.8(11) . . ? F11 C44 F12 104.8(12) . . ? F11 C44 C39 113.7(8) . . ? F12 C44 C39 109.7(10) . . ? C37 O7 Eu2 134.8(6) . . ? C78 C69 C70 118.0(9) . . ? C78 C69 C72 123.0(9) . . ? C70 C69 C72 119.0(8) . . ? F8 C24 C19 109.2(9) . . ? F9 C24 F8 103.2(12) . . ? F9 C24 C19 113.9(8) . . ? F7 C24 F8 104.1(10) . . ? F7 C24 F9 108.2(10) . . ? F7 C24 C19 117.0(10) . . ? C25 C26 H26 117.8 . . ? C25 C26 C27 124.4(11) . . ? C27 C26 H26 117.8 . . ? C61 N3 Eu2 122.1(6) . . ? C61 N3 C65 117.4(7) . . ? C65 N3 Eu2 120.3(5) . . ? F3 C8 C3 111.1(9) . . ? F1 C8 F3 106.5(8) . . ? F1 C8 C3 110.5(8) . . ? F2 C8 F3 106.3(9) . . ? F2 C8 F1 107.8(9) . . ? F2 C8 C3 114.2(8) . . ? C37 C38 H38 119.4 . . ? C39 C38 H38 119.4 . . ? C39 C38 C37 121.1(9) . . ? F16 C60 C55 110.5(9) . . ? F17 C60 F16 105.9(9) . . ? F17 C60 C55 110.6(8) . . ? F18 C60 F16 107.2(9) . . ? F18 C60 F17 107.8(9) . . ? F18 C60 C55 114.4(8) . . ? O6 C19 C24 113.9(8) . . ? O6 C19 C18 130.6(8) . . ? C18 C19 C24 115.5(9) . . ? C9 C12 S2 117.7(6) . . ? C13 C12 S2 111.5(7) . . ? C13 C12 C9 130.8(8) . . ? S4 C43 H43 123.4 . . ? C42 C43 S4 113.2(8) . . ? C42 C43 H43 123.4 . . ? C61 C62 H62 119.5 . . ? C63 C62 H62 119.5 . . ? C63 C62 C61 120.9(11) . . ? O11 C53 C54 122.9(8) . . ? O11 C53 C56 117.2(8) . . ? C54 C53 C56 119.9(8) . . ? C17 C20 S3 117.7(7) . . ? C17 C20 C21 129.6(8) . . ? C21 C20 S3 112.7(6) . . ? C49 C48 S5 111.2(7) . . ? C49 C48 C45 131.3(8) . . ? C45 C48 S5 117.5(6) . . ? C56 C57 H57 124.0 . . ? C56 C57 C58 112.1(9) . . ? C58 C57 H57 124.0 . . ? O5 C17 C20 116.7(8) . . ? O5 C17 C18 123.5(9) . . ? C18 C17 C20 119.8(8) . . ? O7 C37 C38 123.5(8) . . ? O7 C37 C40 116.5(8) . . ? C38 C37 C40 119.9(8) . . ? C20 C21 H21 127.6 . . ? C22 C21 C20 104.8(7) . . ? C22 C21 H21 127.6 . . ? C32 C33 C36 123.5(8) . . ? C32 C33 C34 117.3(9) . . ? C34 C33 C36 119.2(8) . . ? C53 C54 H54 118.7 . . ? C55 C54 C53 122.6(8) . . ? C55 C54 H54 118.7 . . ? C17 O5 Eu1 135.0(6) . . ? C45 O9 Eu2 136.0(6) . . ? C9 O3 Eu1 135.4(6) . . ? C34 N2 Eu1 119.7(5) . . ? C30 N2 Eu1 121.4(6) . . ? C30 N2 C34 118.6(8) . . ? O3 C9 C12 118.0(8) . . ? O3 C9 C10 123.5(8) . . ? C10 C9 C12 118.5(8) . . ? C25 N1 Eu1 121.9(6) . . ? C25 N1 C29 117.9(7) . . ? C29 N1 Eu1 120.0(6) . . ? C69 C78 H78 120.4 . . ? C67 C78 C69 119.3(9) . . ? C67 C78 H78 120.4 . . ? O10 C47 C52 112.6(8) . . ? O10 C47 C46 129.6(9) . . ? C46 C47 C52 117.8(9) . . ? O1S C1S C3S 122.7(12) . . ? O1S C1S C2S 121.1(11) . . ? C3S C1S C2S 116.2(10) . . ? C70 N4 Eu2 119.9(5) . . ? C66 N4 Eu2 120.3(6) . . ? C66 N4 C70 119.4(7) . . ? S3 C23 H23 122.7 . . ? C22 C23 S3 114.7(8) . . ? C22 C23 H23 122.7 . . ? O9 C45 C48 118.6(8) . . ? O9 C45 C46 123.5(8) . . ? C46 C45 C48 117.9(8) . . ? N3 C61 C62 123.1(10) . . ? N3 C61 H61 118.4 . . ? C62 C61 H61 118.4 . . ? C26 C25 H25 119.4 . . ? N1 C25 C26 121.2(10) . . ? N1 C25 H25 119.4 . . ? S2 C15 H15 123.8 . . ? C14 C15 S2 112.5(7) . . ? C14 C15 H15 123.8 . . ? C1 C2 H2 118.9 . . ? C3 C2 H2 118.9 . . ? C3 C2 C1 122.2(9) . . ? C33 C36 H36 119.4 . . ? C35 C36 C33 121.3(9) . . ? C35 C36 H36 119.4 . . ? C33 C32 H32 120.2 . . ? C31 C32 C33 119.7(9) . . ? C31 C32 H32 120.2 . . ? C02D C4 S1 111.7(7) . . ? C02D C4 C1 129.9(8) . . ? C1 C4 S1 118.1(7) . . ? O12 C55 C60 114.0(8) . . ? O12 C55 C54 128.7(8) . . ? C54 C55 C60 117.3(8) . . ? C37 C40 S4 116.6(6) . . ? C41 C40 S4 111.7(7) . . ? C41 C40 C37 131.7(9) . . ? C33 C34 C29 119.5(8) . . ? N2 C34 C33 122.6(8) . . ? N2 C34 C29 118.0(8) . . ? C69 C70 C65 119.8(8) . . ? N4 C70 C69 122.0(8) . . ? N4 C70 C65 118.2(7) . . ? H5SA C5S H5SB 109.5 . . ? H5SA C5S H5SC 109.5 . . ? H5SB C5S H5SC 109.5 . . ? C4S C5S H5SA 109.5 . . ? C4S C5S H5SB 109.5 . . ? C4S C5S H5SC 109.5 . . ? C4 C02D H02D 124.0 . . ? C4 C02D C6 112.0(9) . . ? C6 C02D H02D 124.0 . . ? O1 C1 C2 123.2(8) . . ? O1 C1 C4 117.2(8) . . ? C2 C1 C4 119.6(8) . . ? S5 C51 H51 123.5 . . ? C50 C51 S5 113.1(7) . . ? C50 C51 H51 123.5 . . ? C78 C67 H67 119.9 . . ? C78 C67 C66 120.3(9) . . ? C66 C67 H67 119.9 . . ? C36 C35 H35 119.4 . . ? C36 C35 C28 121.2(9) . . ? C28 C35 H35 119.4 . . ? F4 C16 F6 106.9(10) . . ? F4 C16 C11 114.4(9) . . ? F5 C16 F4 106.4(10) . . ? F5 C16 F6 106.1(9) . . ? F5 C16 C11 113.0(9) . . ? F6 C16 C11 109.4(10) . . ? N3 C65 C70 118.0(7) . . ? N3 C65 C64 123.4(8) . . ? C64 C65 C70 118.6(8) . . ? O8 C39 C44 113.3(8) . . ? O8 C39 C38 130.1(9) . . ? C38 C39 C44 116.6(9) . . ? O2 C3 C8 114.1(8) . . ? O2 C3 C2 128.7(8) . . ? C2 C3 C8 117.2(8) . . ? O2S C4S C5S 120.0(11) . . ? O2S C4S C6S 123.9(12) . . ? C6S C4S C5S 116.0(10) . . ? N4 C66 C67 121.0(8) . . ? N4 C66 H66 119.5 . . ? C67 C66 H66 119.5 . . ? C65 C64 C63 116.1(9) . . ? C65 C64 C71 120.8(9) . . ? C63 C64 C71 123.1(9) . . ? C53 C56 S6 118.1(7) . . ? C57 C56 S6 111.4(7) . . ? C57 C56 C53 130.4(9) . . ? S1 C7 H7 123.4 . . ? C6 C7 S1 113.2(8) . . ? C6 C7 H7 123.4 . . ? C02D C6 H6 123.9 . . ? C7 C6 C02D 112.2(10) . . ? C7 C6 H6 123.9 . . ? N2 C30 H30 118.9 . . ? N2 C30 C31 122.3(8) . . ? C31 C30 H30 118.9 . . ? C62 C63 C64 119.0(8) . . ? C62 C63 H63 120.5 . . ? C64 C63 H63 120.5 . . ? O4 C11 C16 113.4(8) . . ? O4 C11 C10 128.9(9) . . ? C10 C11 C16 117.7(9) . . ? S6 C59 H59 123.8 . . ? C58 C59 S6 112.4(8) . . ? C58 C59 H59 123.8 . . ? C26 C27 H27 122.6 . . ? C26 C27 C28 114.9(9) . . ? C28 C27 H27 122.6 . . ? C1S C3S H3SA 109.5 . . ? C1S C3S H3SB 109.5 . . ? C1S C3S H3SC 109.5 . . ? H3SA C3S H3SB 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? C32 C31 C30 119.6(9) . . ? C32 C31 H31 120.2 . . ? C30 C31 H31 120.2 . . ? C64 C71 H71 120.0 . . ? C72 C71 C64 120.1(9) . . ? C72 C71 H71 120.0 . . ? F15 C52 F13 105.2(10) . . ? F15 C52 C47 113.9(9) . . ? F15 C52 F14 105.4(10) . . ? F13 C52 C47 114.5(9) . . ? F14 C52 F13 106.1(9) . . ? F14 C52 C47 111.1(10) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? C47 C46 C45 122.6(9) . . ? C47 C46 H46 118.7 . . ? C45 C46 H46 118.7 . . ? C57 C58 H58 123.7 . . ? C59 C58 C57 112.7(10) . . ? C59 C58 H58 123.7 . . ? C43 C42 H42 123.9 . . ? C43 C42 C41 112.2(10) . . ? C41 C42 H42 123.9 . . ? C40 C41 C42 111.2(10) . . ? C40 C41 H41 124.4 . . ? C42 C41 H41 124.4 . . ? C4S C6S H6SA 109.5 . . ? C4S C6S H6SB 109.5 . . ? C4S C6S H6SC 109.5 . . ? H6SA C6S H6SB 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? C49 C50 H50 123.3 . . ? C51 C50 C49 113.4(9) . . ? C51 C50 H50 123.3 . . ? C69 C72 H72 119.1 . . ? C71 C72 C69 121.7(9) . . ? C71 C72 H72 119.1 . . ? C12 C13 H13 125.6 . . ? C14 C13 C12 108.8(8) . . ? C14 C13 H13 125.6 . . ? N1 C29 C34 118.5(8) . . ? N1 C29 C28 122.2(8) . . ? C28 C29 C34 119.4(8) . . ? C21 C22 H22 122.3 . . ? C23 C22 C21 115.5(9) . . ? C23 C22 H22 122.3 . . ? C19 C18 C17 120.5(9) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C9 C10 H10 118.4 . . ? C11 C10 C9 123.2(9) . . ? C11 C10 H10 118.4 . . ? C27 C28 C35 121.1(9) . . ? C29 C28 C35 119.6(8) . . ? C29 C28 C27 119.4(9) . . ? C15 C14 C13 114.0(9) . . ? C15 C14 H14 123.0 . . ? C13 C14 H14 123.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O4 2.356(6) . ? Eu1 O1 2.353(6) . ? Eu1 O2 2.362(6) . ? Eu1 O6 2.422(6) . ? Eu1 O5 2.347(6) . ? Eu1 O3 2.396(6) . ? Eu1 N2 2.592(7) . ? Eu1 N1 2.586(7) . ? Eu2 O11 2.355(6) . ? Eu2 O12 2.359(6) . ? Eu2 O8 2.418(6) . ? Eu2 O10 2.369(6) . ? Eu2 O7 2.343(6) . ? Eu2 N3 2.581(7) . ? Eu2 O9 2.400(6) . ? Eu2 N4 2.596(7) . ? S1 C4 1.717(9) . ? S1 C7 1.695(11) . ? S3 C20 1.708(9) . ? S3 C23 1.671(12) . ? S6 C56 1.729(9) . ? S6 C59 1.691(11) . ? S2 C12 1.679(8) . ? S2 C15 1.672(10) . ? S4 C43 1.678(8) . ? S4 C40 1.701(8) . ? S5 C48 1.678(8) . ? S5 C51 1.659(10) . ? C49 C48 1.436(10) . ? C49 C50 1.417(10) . ? F3 C8 1.338(12) . ? F16 C60 1.340(12) . ? O4 C11 1.278(11) . ? O11 C53 1.269(10) . ? O1 C1 1.258(10) . ? O2 C3 1.280(10) . ? O12 C55 1.286(10) . ? F1 C8 1.333(12) . ? O8 C39 1.259(10) . ? F10 C44 1.304(13) . ? O6 C19 1.255(10) . ? F15 C52 1.314(13) . ? F13 C52 1.333(12) . ? F8 C24 1.366(17) . ? O10 C47 1.270(11) . ? F9 C24 1.296(10) . ? F4 C16 1.326(12) . ? F11 C44 1.299(10) . ? F5 C16 1.311(13) . ? C44 F12 1.309(17) . ? C44 C39 1.534(12) . ? F17 C60 1.320(12) . ? O7 C37 1.271(10) . ? C69 C78 1.394(13) . ? C69 C70 1.410(12) . ? C69 C72 1.431(13) . ? C24 F7 1.289(12) . ? C24 C19 1.521(11) . ? C26 H26 0.9500 . ? C26 C25 1.353(12) . ? C26 C27 1.354(18) . ? N3 C61 1.322(11) . ? N3 C65 1.357(11) . ? C8 F2 1.314(11) . ? C8 C3 1.526(12) . ? C38 H38 0.9500 . ? C38 C37 1.412(12) . ? C38 C39 1.378(12) . ? C60 F18 1.305(12) . ? C60 C55 1.533(12) . ? C19 C18 1.386(12) . ? C12 C9 1.476(11) . ? C12 C13 1.436(10) . ? C43 H43 0.9500 . ? C43 C42 1.352(10) . ? C62 H62 0.9500 . ? C62 C61 1.372(11) . ? C62 C63 1.344(17) . ? F6 C16 1.338(13) . ? C53 C54 1.418(12) . ? C53 C56 1.452(12) . ? C20 C17 1.447(12) . ? C20 C21 1.525(11) . ? C48 C45 1.480(11) . ? C57 H57 0.9500 . ? C57 C56 1.379(13) . ? C57 C58 1.400(14) . ? C17 O5 1.258(10) . ? C17 C18 1.428(12) . ? C37 C40 1.480(11) . ? C21 H21 0.9500 . ? C21 C22 1.453(12) . ? C33 C36 1.447(13) . ? C33 C32 1.404(12) . ? C33 C34 1.410(12) . ? C54 H54 0.9500 . ? C54 C55 1.367(12) . ? O1S C1S 1.198(12) . ? O9 C45 1.267(10) . ? O3 C9 1.284(11) . ? N2 C34 1.359(10) . ? N2 C30 1.327(10) . ? C9 C10 1.421(12) . ? N1 C25 1.336(10) . ? N1 C29 1.346(11) . ? C78 H78 0.9500 . ? C78 C67 1.368(13) . ? C47 C52 1.511(14) . ? C47 C46 1.352(13) . ? C1S C3S 1.486(15) . ? C1S C2S 1.530(16) . ? N4 C70 1.353(10) . ? N4 C66 1.337(11) . ? C23 H23 0.9500 . ? C23 C22 1.363(15) . ? C45 C46 1.441(12) . ? O2S C4S 1.206(13) . ? C61 H61 0.9500 . ? C25 H25 0.9500 . ? C15 H15 0.9500 . ? C15 C14 1.351(10) . ? C2 H2 0.9500 . ? C2 C1 1.425(13) . ? C2 C3 1.371(12) . ? C36 H36 0.9500 . ? C36 C35 1.322(13) . ? C32 H32 0.9500 . ? C32 C31 1.367(13) . ? C4 C02D 1.380(13) . ? C4 C1 1.460(12) . ? C40 C41 1.382(11) . ? C34 C29 1.442(11) . ? C70 C65 1.429(12) . ? C5S H5SA 0.9800 . ? C5S H5SB 0.9800 . ? C5S H5SC 0.9800 . ? C5S C4S 1.520(16) . ? C02D H02D 0.9500 . ? C02D C6 1.401(13) . ? C51 H51 0.9500 . ? C51 C50 1.351(10) . ? C67 H67 0.9500 . ? C67 C66 1.403(12) . ? C35 H35 0.9500 . ? C35 C28 1.448(13) . ? C16 C11 1.524(13) . ? C65 C64 1.408(12) . ? F14 C52 1.318(12) . ? C4S C6S 1.468(15) . ? C66 H66 0.9500 . ? C64 C63 1.423(13) . ? C64 C71 1.422(14) . ? C7 H7 0.9500 . ? C7 C6 1.359(16) . ? C6 H6 0.9500 . ? C30 H30 0.9500 . ? C30 C31 1.403(13) . ? C63 H63 0.9500 . ? C11 C10 1.358(13) . ? C59 H59 0.9500 . ? C59 C58 1.376(15) . ? C27 H27 0.9500 . ? C27 C28 1.410(13) . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? C31 H31 0.9500 . ? C71 H71 0.9500 . ? C71 C72 1.338(14) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C46 H46 0.9500 . ? C58 H58 0.9500 . ? C42 H42 0.9500 . ? C42 C41 1.410(11) . ? C41 H41 0.9500 . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? C50 H50 0.9500 . ? C72 H72 0.9500 . ? C13 H13 0.9500 . ? C13 C14 1.419(11) . ? C29 C28 1.401(12) . ? C22 H22 0.9500 . ? C18 H18 0.9500 . ? C10 H10 0.9500 . ? C14 H14 0.9500 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Eu1 O4 C11 C16 157.4(7) . . . . ? Eu1 O4 C11 C10 -24.5(17) . . . . ? Eu1 O1 C1 C2 -24.2(14) . . . . ? Eu1 O1 C1 C4 153.8(6) . . . . ? Eu1 O2 C3 C8 -168.4(6) . . . . ? Eu1 O2 C3 C2 12.9(14) . . . . ? Eu1 O6 C19 C24 -160.0(7) . . . . ? Eu1 O6 C19 C18 21.1(13) . . . . ? Eu1 O3 C9 C12 -169.1(6) . . . . ? Eu1 O3 C9 C10 11.1(15) . . . . ? Eu1 N2 C34 C33 -174.2(6) . . . . ? Eu1 N2 C34 C29 4.4(10) . . . . ? Eu1 N2 C30 C31 173.5(7) . . . . ? Eu1 N1 C25 C26 -173.2(7) . . . . ? Eu1 N1 C29 C34 -7.2(10) . . . . ? Eu1 N1 C29 C28 173.0(6) . . . . ? Eu2 O11 C53 C54 25.7(13) . . . . ? Eu2 O11 C53 C56 -153.0(6) . . . . ? Eu2 O12 C55 C60 167.6(6) . . . . ? Eu2 O12 C55 C54 -12.6(14) . . . . ? Eu2 O8 C39 C44 160.5(7) . . . . ? Eu2 O8 C39 C38 -19.9(13) . . . . ? Eu2 O10 C47 C52 -158.0(7) . . . . ? Eu2 O10 C47 C46 24.8(16) . . . . ? Eu2 O7 C37 C38 23.5(13) . . . . ? Eu2 O7 C37 C40 -160.1(6) . . . . ? Eu2 N3 C61 C62 173.0(7) . . . . ? Eu2 N3 C65 C70 5.8(11) . . . . ? Eu2 N3 C65 C64 -172.4(7) . . . . ? Eu2 O9 C45 C48 170.1(5) . . . . ? Eu2 O9 C45 C46 -8.2(14) . . . . ? Eu2 N4 C70 C69 174.4(6) . . . . ? Eu2 N4 C70 C65 -6.0(10) . . . . ? Eu2 N4 C66 C67 -174.4(7) . . . . ? S1 C4 C02D C6 1.4(12) . . . . ? S1 C4 C1 O1 -5.8(12) . . . . ? S1 C4 C1 C2 172.3(7) . . . . ? S1 C7 C6 C02D -0.2(14) . . . . ? S3 C20 C17 O5 11.3(11) . . . . ? S3 C20 C17 C18 -166.9(7) . . . . ? S3 C20 C21 C22 0.6(8) . . . . ? S3 C23 C22 C21 -0.9(12) . . . . ? S6 C59 C58 C57 0.8(13) . . . . ? S2 C12 C9 O3 18.7(12) . . . . ? S2 C12 C9 C10 -161.5(8) . . . . ? S2 C12 C13 C14 0.6(12) . . . . ? S2 C15 C14 C13 -0.7(14) . . . . ? S4 C43 C42 C41 0.8(6) . . . . ? S4 C40 C41 C42 0.2(3) . . . . ? S5 C48 C45 O9 -17.6(11) . . . . ? S5 C48 C45 C46 160.8(7) . . . . ? S5 C51 C50 C49 0.2(6) . . . . ? C49 C48 C45 O9 163.2(6) . . . . ? C49 C48 C45 C46 -18.4(11) . . . . ? F3 C8 C3 O2 -70.3(11) . . . . ? F3 C8 C3 C2 108.6(10) . . . . ? F16 C60 C55 O12 70.0(11) . . . . ? F16 C60 C55 C54 -109.8(10) . . . . ? O4 C11 C10 C9 4.7(18) . . . . ? O11 C53 C54 C55 -3.2(14) . . . . ? O11 C53 C56 S6 5.6(11) . . . . ? O11 C53 C56 C57 -178.8(9) . . . . ? F1 C8 C3 O2 47.7(12) . . . . ? F1 C8 C3 C2 -133.4(9) . . . . ? F10 C44 C39 O8 179.2(10) . . . . ? F10 C44 C39 C38 -0.4(15) . . . . ? O6 C19 C18 C17 8.1(16) . . . . ? F8 C24 C19 O6 -58.1(11) . . . . ? F8 C24 C19 C18 121.1(11) . . . . ? O10 C47 C52 F15 43.2(13) . . . . ? O10 C47 C52 F13 164.3(10) . . . . ? O10 C47 C52 F14 -75.6(12) . . . . ? O10 C47 C46 C45 -5.0(17) . . . . ? F9 C24 C19 O6 56.7(15) . . . . ? F9 C24 C19 C18 -124.2(13) . . . . ? F4 C16 C11 O4 -164.3(10) . . . . ? F4 C16 C11 C10 17.3(16) . . . . ? F11 C44 C39 O8 -57.1(16) . . . . ? F11 C44 C39 C38 123.3(13) . . . . ? F5 C16 C11 O4 -42.2(14) . . . . ? F5 C16 C11 C10 139.4(10) . . . . ? F17 C60 C55 O12 -47.0(11) . . . . ? F17 C60 C55 C54 133.3(9) . . . . ? O7 C37 C40 S4 -10.2(10) . . . . ? O7 C37 C40 C41 170.6(6) . . . . ? C69 C78 C67 C66 -0.3(14) . . . . ? C69 C70 C65 N3 179.8(8) . . . . ? C69 C70 C65 C64 -1.9(13) . . . . ? C24 C19 C18 C17 -170.9(9) . . . . ? C26 C27 C28 C35 -178.3(10) . . . . ? C26 C27 C28 C29 2.9(14) . . . . ? N3 C65 C64 C63 -1.5(14) . . . . ? N3 C65 C64 C71 179.2(9) . . . . ? C38 C37 C40 S4 166.4(7) . . . . ? C38 C37 C40 C41 -12.8(11) . . . . ? F7 C24 C19 O6 -175.8(10) . . . . ? F7 C24 C19 C18 3.3(15) . . . . ? F12 C44 C39 O8 60.0(11) . . . . ? F12 C44 C39 C38 -119.6(11) . . . . ? C12 S2 C15 C14 0.9(10) . . . . ? C12 C9 C10 C11 -177.6(9) . . . . ? C12 C13 C14 C15 0.1(15) . . . . ? C43 S4 C40 C37 -179.1(7) . . . . ? C43 S4 C40 C41 0.2(2) . . . . ? C43 C42 C41 C40 -0.6(5) . . . . ? F6 C16 C11 O4 75.8(12) . . . . ? F6 C16 C11 C10 -102.6(11) . . . . ? C53 C54 C55 O12 -2.6(15) . . . . ? C53 C54 C55 C60 177.1(9) . . . . ? C20 S3 C23 C22 1.1(9) . . . . ? C20 C17 O5 Eu1 159.0(6) . . . . ? C20 C17 C18 C19 169.3(9) . . . . ? C20 C21 C22 C23 0.2(11) . . . . ? C48 S5 C51 C50 -0.2(4) . . . . ? C48 C49 C50 C51 -0.1(5) . . . . ? C48 C45 C46 C47 178.0(9) . . . . ? F18 C60 C55 O12 -168.9(9) . . . . ? F18 C60 C55 C54 11.3(13) . . . . ? C17 C20 C21 C22 -177.9(9) . . . . ? C37 C38 C39 O8 -8.4(15) . . . . ? C37 C38 C39 C44 171.2(9) . . . . ? C37 C40 C41 C42 179.4(9) . . . . ? C21 C20 C17 O5 -170.2(8) . . . . ? C21 C20 C17 C18 11.6(14) . . . . ? C33 C36 C35 C28 0.3(16) . . . . ? C33 C32 C31 C30 -0.5(14) . . . . ? C33 C34 C29 N1 -179.5(8) . . . . ? C33 C34 C29 C28 0.3(12) . . . . ? C54 C53 C56 S6 -173.2(7) . . . . ? C54 C53 C56 C57 2.4(15) . . . . ? O5 C17 C18 C19 -8.8(15) . . . . ? O9 C45 C46 C47 -3.7(15) . . . . ? O3 C9 C10 C11 2.3(16) . . . . ? N2 C34 C29 N1 1.8(12) . . . . ? N2 C34 C29 C28 -178.4(8) . . . . ? N2 C30 C31 C32 0.7(14) . . . . ? C9 C12 C13 C14 -179.2(10) . . . . ? F2 C8 C3 O2 169.4(9) . . . . ? F2 C8 C3 C2 -11.7(14) . . . . ? N1 C29 C28 C35 -179.4(9) . . . . ? N1 C29 C28 C27 -0.5(13) . . . . ? C78 C69 C70 N4 -0.9(13) . . . . ? C78 C69 C70 C65 179.4(8) . . . . ? C78 C69 C72 C71 -178.4(10) . . . . ? C78 C67 C66 N4 1.0(14) . . . . ? N4 C70 C65 N3 0.1(12) . . . . ? N4 C70 C65 C64 178.4(8) . . . . ? C23 S3 C20 C17 177.7(8) . . . . ? C23 S3 C20 C21 -1.0(7) . . . . ? C61 N3 C65 C70 -179.4(8) . . . . ? C61 N3 C65 C64 2.4(13) . . . . ? C61 C62 C63 C64 0.9(15) . . . . ? C25 C26 C27 C28 -3.3(16) . . . . ? C25 N1 C29 C34 178.1(8) . . . . ? C25 N1 C29 C28 -1.6(13) . . . . ? C15 S2 C12 C9 179.0(8) . . . . ? C15 S2 C12 C13 -0.8(9) . . . . ? C36 C33 C32 C31 -176.9(9) . . . . ? C36 C33 C34 N2 177.5(8) . . . . ? C36 C33 C34 C29 -1.1(13) . . . . ? C36 C35 C28 C27 180.0(10) . . . . ? C36 C35 C28 C29 -1.2(15) . . . . ? C32 C33 C36 C35 177.6(10) . . . . ? C32 C33 C34 N2 0.6(13) . . . . ? C32 C33 C34 C29 -178.1(8) . . . . ? C4 S1 C7 C6 0.8(9) . . . . ? C4 C02D C6 C7 -0.8(15) . . . . ? C40 S4 C43 C42 -0.6(4) . . . . ? C34 C33 C36 C35 0.8(15) . . . . ? C34 C33 C32 C31 -0.1(13) . . . . ? C34 N2 C30 C31 -0.2(13) . . . . ? C34 C29 C28 C35 0.9(13) . . . . ? C34 C29 C28 C27 179.7(8) . . . . ? C70 C69 C78 C67 0.2(14) . . . . ? C70 C69 C72 C71 -1.0(15) . . . . ? C70 N4 C66 C67 -1.7(13) . . . . ? C70 C65 C64 C63 -179.6(8) . . . . ? C70 C65 C64 C71 1.0(14) . . . . ? C02D C4 C1 O1 -179.2(10) . . . . ? C02D C4 C1 C2 -1.1(16) . . . . ? C1 C2 C3 O2 2.6(16) . . . . ? C1 C2 C3 C8 -176.2(9) . . . . ? C1 C4 C02D C6 175.1(10) . . . . ? C51 S5 C48 C49 0.1(2) . . . . ? C51 S5 C48 C45 -179.3(7) . . . . ? C16 C11 C10 C9 -177.2(10) . . . . ? C65 N3 C61 C62 -1.7(14) . . . . ? C65 C64 C63 C62 -0.2(14) . . . . ? C65 C64 C71 C72 -0.1(15) . . . . ? C39 C38 C37 O7 8.1(14) . . . . ? C39 C38 C37 C40 -168.3(8) . . . . ? C3 C2 C1 O1 2.3(15) . . . . ? C3 C2 C1 C4 -175.6(9) . . . . ? C66 N4 C70 C69 1.7(13) . . . . ? C66 N4 C70 C65 -178.7(8) . . . . ? C64 C71 C72 C69 0.1(16) . . . . ? C56 S6 C59 C58 -0.7(9) . . . . ? C56 C53 C54 C55 175.5(8) . . . . ? C56 C57 C58 C59 -0.4(14) . . . . ? C7 S1 C4 C02D -1.3(8) . . . . ? C7 S1 C4 C1 -175.8(8) . . . . ? C30 N2 C34 C33 -0.4(13) . . . . ? C30 N2 C34 C29 178.2(8) . . . . ? C63 C62 C61 N3 0.1(16) . . . . ? C63 C64 C71 C72 -179.4(10) . . . . ? C59 S6 C56 C53 176.9(8) . . . . ? C59 S6 C56 C57 0.5(8) . . . . ? C27 C26 C25 N1 1.3(17) . . . . ? C71 C64 C63 C62 179.2(10) . . . . ? C52 C47 C46 C45 178.0(9) . . . . ? C46 C47 C52 F15 -139.2(10) . . . . ? C46 C47 C52 F13 -18.2(15) . . . . ? C46 C47 C52 F14 102.0(11) . . . . ? C58 C57 C56 S6 -0.1(11) . . . . ? C58 C57 C56 C53 -176.0(9) . . . . ? C50 C49 C48 S5 0.0(3) . . . . ? C50 C49 C48 C45 179.2(9) . . . . ? C72 C69 C78 C67 177.6(9) . . . . ? C72 C69 C70 N4 -178.4(8) . . . . ? C72 C69 C70 C65 1.9(13) . . . . ? C13 C12 C9 O3 -161.6(11) . . . . ? C13 C12 C9 C10 18.3(16) . . . . ? C29 N1 C25 C26 1.4(14) . . . . ? C18 C17 O5 Eu1 -22.9(14) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.982(12) 2 0.018(12)