#------------------------------------------------------------------------------ #$Date: 2026-05-09 23:50:34 +0100 (Sat, 09 May 2026) $ #$Revision: 305914 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721014.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_7721014 loop_ _publ_author_name 'Varaksina, Evgenia' 'Ferulev, Alexey I.' 'Korshunov, Vladislav Mikhailovich' 'Stankevich, Tatyana S.' 'Gontcharenko , Victoria E.' 'Taydakov, Ilya V.' _publ_section_title ; Modulating the energy transfer processes via XPh3 (X=Si, Ge, Sn) substitution in luminescent Eu3+ \b-diketonate complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00437G _journal_year 2026 _chemical_formula_moiety 'C42 H26 Eu F9 N2 O6' _chemical_formula_sum 'C42 H26 Eu F9 N2 O6' _chemical_formula_weight 977.61 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-01-26 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-01-26 deposited with the CCDC. 2026-05-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.9510(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6247(4) _cell_length_b 36.7515(14) _cell_length_c 10.8511(5) _cell_measurement_reflns_used 9926 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.45 _cell_measurement_theta_min 2.39 _cell_volume 3833.2(3) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.15 _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 0.0491 _diffrn_reflns_av_unetI/netI 0.0454 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 32001 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 1.662 _exptl_absorpt_coefficient_mu 1.732 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5481 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0907 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.7346. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.694 _exptl_crystal_description needle _exptl_crystal_F_000 1936 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.927 _refine_diff_density_min -2.497 _refine_diff_density_rms 0.131 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.254 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 536 _refine_ls_number_reflns 7538 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.254 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0575 _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^)+(0.0164P)^2^+25.3981P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1130 _refine_ls_wR_factor_ref 0.1165 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6566 _reflns_number_total 7538 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00437g2.cif _cod_data_source_block eupg _cod_database_code 7721014 _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 0.934 _shelx_estimated_absorpt_t_min 0.671 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.9885(5) 0.0115(5) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3. Uiso/Uaniso restraints and constraints Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N1) = Uanis(N2) 4.a Aromatic/amide H refined with riding coordinates: C32(H32), C31(H31), C16(H16), C13(H13), C26(H26), C38(H38), C30(H30), C39(H39), C33(H33), C36(H36), C23(H23), C40(H40), C29(H29), C35(H35), C19(H19), C17(H17), C3(H3), C27(H27), C18(H18), C28(H28), C10(H10), C6(H6), C9(H9), C20(H20), C7(H7), C8(H8) ; _shelx_res_file ; TITL eupg_a.res in P2(1)/c eupg.res created by SHELXL-2018/3 at 13:31:27 on 26-Jan-2026 REM Old TITL 1_a.res in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.113, Rweak 0.017, Alpha 0.044 REM 1.740 for 149 systematic absences, Orientation as input REM Formula found by SHELXT: C42 Eu F11 N2 O4 CELL 0.71073 9.6247 36.7515 10.8511 90 92.951 90 ZERR 4 0.0004 0.0014 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Eu F N O UNIT 168 104 4 36 8 24 EADP N1 N2 ISOR 0.005 0.01 N1 N2 L.S. 10 PLAN 5 SIZE 0.04 0.04 0.25 TEMP 23 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 1 2 OMIT -2 52 OMIT -8 2 2 OMIT 0 1 1 OMIT 1 0 0 OMIT 1 1 0 REM REM REM WGHT 0.016400 25.398098 BASF 0.01146 FVAR 0.26150 EU1 3 0.450765 0.621535 0.481699 11.00000 0.01594 0.02203 = 0.01497 0.00120 0.00203 0.00011 F7 4 0.053673 0.712845 0.434857 11.00000 0.02120 0.07749 = 0.05697 -0.00884 0.00059 0.00972 O4 6 0.534969 0.592164 0.307083 11.00000 0.02185 0.02737 = 0.01864 -0.00181 0.00016 0.00185 O6 6 0.537691 0.669846 0.362247 11.00000 0.01912 0.02228 = 0.02125 -0.00006 0.00670 0.00212 O1 6 0.293550 0.595532 0.616108 11.00000 0.02261 0.02427 = 0.02439 0.00356 0.00657 -0.00017 O3 6 0.273720 0.622253 0.323192 11.00000 0.02172 0.03344 = 0.02101 -0.00389 -0.00065 -0.00019 O5 6 0.312802 0.674991 0.511755 11.00000 0.01607 0.02958 = 0.02419 0.00162 0.00296 0.00099 F2 4 0.153147 0.601031 0.823890 11.00000 0.06992 0.04749 = 0.05781 0.00460 0.04284 0.01188 O2 6 0.539119 0.564897 0.550553 11.00000 0.02504 0.03050 = 0.02166 0.00475 0.00840 0.00157 F5 4 0.174603 0.651389 0.027120 11.00000 0.03752 0.10147 = 0.03541 0.02571 -0.00251 0.01852 F9 4 0.157136 0.726644 0.606501 11.00000 0.04525 0.07071 = 0.03601 -0.00738 0.01135 0.02304 F3 4 0.201830 0.546809 0.876413 11.00000 0.06951 0.07152 = 0.05437 0.03411 0.03906 0.02155 N2 5 0.713475 0.628743 0.533107 11.00000 0.00666 0.02451 = 0.01808 0.00111 0.00389 -0.00127 N1 5 0.525214 0.649463 0.697006 11.00000 0.00666 0.02451 = 0.01808 0.00111 0.00389 -0.00127 F8 4 0.175636 0.761148 0.450119 11.00000 0.05507 0.04018 = 0.11567 0.02374 0.05051 0.02329 F4 4 0.056650 0.614092 0.127076 11.00000 0.04042 0.08424 = 0.11614 0.03911 -0.03958 -0.01816 F6 4 0.100137 0.666312 0.198711 11.00000 0.07483 0.10231 = 0.05055 -0.02273 -0.02472 0.06286 F1 4 0.067817 0.557151 0.718370 11.00000 0.03406 0.12184 = 0.06522 -0.01667 0.02257 -0.03014 C32 1 0.469417 0.678405 0.885509 11.00000 0.02974 0.03373 = 0.01889 -0.00329 0.01251 0.00340 AFIX 43 H32 2 0.400925 0.686327 0.936647 11.00000 -1.20000 AFIX 0 C42 1 0.660923 0.655096 0.727621 11.00000 0.01693 0.01970 = 0.01887 0.00178 0.00193 0.00343 C14 1 0.512641 0.595428 0.192226 11.00000 0.02138 0.02359 = 0.01752 -0.00251 -0.00196 -0.00181 C31 1 0.432454 0.660937 0.774613 11.00000 0.02135 0.02913 = 0.02461 0.00229 0.00689 0.00393 AFIX 43 H31 2 0.338564 0.657151 0.754075 11.00000 -1.20000 AFIX 0 C24 1 0.499702 0.700677 0.322370 11.00000 0.01693 0.02303 = 0.01561 -0.00426 -0.00040 -0.00264 C41 1 0.763639 0.644208 0.641551 11.00000 0.01627 0.01858 = 0.02133 0.00010 -0.00252 -0.00097 C16 1 0.631556 0.588394 -0.010118 11.00000 0.03561 0.03761 = 0.02664 0.00208 0.00672 0.01149 AFIX 43 H16 2 0.565758 0.603783 -0.048220 11.00000 -1.20000 AFIX 0 C13 1 0.393604 0.612683 0.138658 11.00000 0.02870 0.02886 = 0.01594 0.00143 -0.00229 0.00132 AFIX 43 H13 2 0.388333 0.616670 0.053911 11.00000 -1.20000 AFIX 0 C15 1 0.622272 0.579350 0.113904 11.00000 0.02124 0.02537 = 0.02120 -0.00430 0.00185 -0.00177 C25 1 0.595146 0.720369 0.242883 11.00000 0.01939 0.02232 = 0.01709 -0.00323 0.00142 -0.00134 C22 1 0.295658 0.703941 0.450375 11.00000 0.01839 0.02714 = 0.02400 -0.00198 -0.00087 -0.00213 C5 1 0.631325 0.513827 0.655628 11.00000 0.02440 0.02410 = 0.02880 -0.00156 -0.00357 0.00241 C26 1 0.551879 0.748883 0.165157 11.00000 0.01604 0.02441 = 0.01851 -0.00139 -0.00052 0.00513 AFIX 43 H26 2 0.458792 0.755778 0.159866 11.00000 -1.20000 AFIX 0 C38 1 1.000038 0.639930 0.581851 11.00000 0.01055 0.04280 = 0.03411 0.00361 0.00216 -0.00124 AFIX 43 H38 2 1.094932 0.643637 0.597236 11.00000 -1.20000 AFIX 0 C30 1 0.736209 0.710906 0.249187 11.00000 0.02120 0.02810 = 0.01906 0.00179 0.00259 0.00184 AFIX 43 H30 2 0.766931 0.691759 0.299575 11.00000 -1.20000 AFIX 0 C34 1 0.708626 0.672341 0.839122 11.00000 0.02810 0.02339 = 0.01911 0.00146 -0.00239 0.00001 C37 1 0.905081 0.650244 0.669720 11.00000 0.01359 0.02926 = 0.02749 0.00255 -0.00275 0.00400 C4 1 0.522883 0.542497 0.637611 11.00000 0.02577 0.02563 = 0.02382 -0.00127 -0.00265 -0.00384 C39 1 0.951471 0.624430 0.473802 11.00000 0.02400 0.04352 = 0.02711 -0.00104 0.00908 0.00207 AFIX 43 H39 2 1.012779 0.617225 0.414952 11.00000 -1.20000 AFIX 0 C33 1 0.605970 0.683815 0.918603 11.00000 0.04172 0.03026 = 0.01610 -0.00235 0.00418 0.00182 AFIX 43 H33 2 0.631490 0.695017 0.993219 11.00000 -1.20000 AFIX 0 C2 1 0.305448 0.570166 0.695636 11.00000 0.02801 0.02884 = 0.01879 -0.00018 0.00343 -0.00475 C36 1 0.948002 0.667308 0.784838 11.00000 0.02392 0.04126 = 0.03062 -0.00580 -0.00949 0.00027 AFIX 43 H36 2 1.042151 0.671258 0.803675 11.00000 -1.20000 AFIX 0 C12 1 0.283707 0.623982 0.207595 11.00000 0.02365 0.02362 = 0.02757 -0.00051 0.00003 0.00149 C23 1 0.374959 0.717398 0.357348 11.00000 0.02251 0.02471 = 0.02488 0.00618 -0.00081 0.00554 AFIX 43 H23 2 0.344886 0.738359 0.316026 11.00000 -1.20000 AFIX 0 C40 1 0.808061 0.619540 0.452872 11.00000 0.02524 0.03493 = 0.02573 -0.00175 -0.00099 0.00386 AFIX 43 H40 2 0.776590 0.609219 0.378315 11.00000 -1.20000 AFIX 0 C29 1 0.829903 0.729652 0.181570 11.00000 0.02085 0.03416 = 0.02904 0.00023 0.00394 -0.00136 AFIX 43 H29 2 0.923666 0.723435 0.187859 11.00000 -1.20000 AFIX 0 C21 1 0.171094 0.726557 0.484600 11.00000 0.02340 0.03692 = 0.03223 0.00528 0.00873 0.00438 C35 1 0.854124 0.677650 0.865714 11.00000 0.03373 0.03569 = 0.02802 -0.00523 -0.00934 -0.00104 AFIX 43 H35 2 0.884412 0.688396 0.939906 11.00000 -1.20000 AFIX 0 C1 1 0.182058 0.568605 0.778978 11.00000 0.04239 0.03709 = 0.03459 0.00817 0.01329 -0.00313 C19 1 0.825090 0.541540 0.101080 11.00000 0.02834 0.04112 = 0.03806 -0.00690 0.00281 0.00818 AFIX 43 H19 2 0.889483 0.525556 0.138098 11.00000 -1.20000 AFIX 0 C17 1 0.737967 0.574604 -0.076528 11.00000 0.04841 0.03895 = 0.03068 -0.00280 0.01641 0.00187 AFIX 43 H17 2 0.744188 0.580969 -0.159010 11.00000 -1.20000 AFIX 0 C3 1 0.408270 0.544867 0.713830 11.00000 0.03510 0.03080 = 0.02348 0.00582 0.00098 -0.00140 AFIX 43 H3 2 0.402793 0.528542 0.778886 11.00000 -1.20000 AFIX 0 C27 1 0.647154 0.766949 0.095860 11.00000 0.03549 0.02492 = 0.01579 0.00028 0.00448 -0.00541 AFIX 43 H27 2 0.617202 0.785586 0.042945 11.00000 -1.20000 AFIX 0 C18 1 0.835162 0.551447 -0.021440 11.00000 0.03846 0.03941 = 0.04729 -0.01033 0.01714 -0.00158 AFIX 43 H18 2 0.907411 0.542476 -0.066376 11.00000 -1.20000 AFIX 0 C28 1 0.785363 0.757600 0.104569 11.00000 0.03084 0.03178 = 0.02478 -0.00042 0.00553 -0.00860 AFIX 43 H28 2 0.848865 0.770100 0.058592 11.00000 -1.20000 AFIX 0 C10 1 0.718474 0.506646 0.560985 11.00000 0.03855 0.03586 = 0.03165 0.00315 0.00354 0.00774 AFIX 43 H10 2 0.706565 0.519304 0.486984 11.00000 -1.20000 AFIX 0 C11 1 0.152779 0.638900 0.138854 11.00000 0.03242 0.04199 = 0.02494 0.00000 -0.00384 0.00546 C6 1 0.653017 0.494718 0.766350 11.00000 0.04493 0.02979 = 0.03410 0.00575 -0.00147 -0.00209 AFIX 43 H6 2 0.594506 0.498746 0.830560 11.00000 -1.20000 AFIX 0 C9 1 0.823593 0.480772 0.574957 11.00000 0.04546 0.04612 = 0.04246 -0.01346 0.00204 0.01416 AFIX 43 H9 2 0.879853 0.475719 0.509932 11.00000 -1.20000 AFIX 0 C20 1 0.718936 0.555520 0.167977 11.00000 0.03202 0.03220 = 0.02689 -0.00331 0.00128 0.00562 AFIX 43 H20 2 0.712318 0.548861 0.250152 11.00000 -1.20000 AFIX 0 C7 1 0.759920 0.470030 0.781366 11.00000 0.05171 0.03178 = 0.04945 0.00444 -0.01901 0.00587 AFIX 43 H7 2 0.775498 0.458247 0.856659 11.00000 -1.20000 AFIX 0 C8 1 0.843966 0.462660 0.685641 11.00000 0.05042 0.02559 = 0.06408 -0.00239 -0.01786 0.01089 AFIX 43 H8 2 0.914517 0.445458 0.695621 11.00000 -1.20000 AFIX 0 HKLF 4 REM eupg_a.res in P2(1)/c REM wR2 = 0.1165, GooF = S = 1.254, Restrained GooF = 1.254 for all data REM R1 = 0.0575 for 6566 Fo > 4sig(Fo) and 0.0671 for all 7538 data REM 536 parameters refined using 12 restraints END WGHT 0.0163 25.4032 REM Highest difference peak 1.927, deepest hole -2.497, 1-sigma level 0.131 Q1 1 0.4474 0.6475 0.4799 11.00000 0.05 1.93 Q2 1 0.5356 0.6210 0.4651 11.00000 0.05 1.81 Q3 1 0.4501 0.5958 0.4795 11.00000 0.05 1.75 Q4 1 0.3478 0.6214 0.4860 11.00000 0.05 1.43 Q5 1 0.5962 0.6096 0.5739 11.00000 0.05 0.92 ; _shelx_res_checksum 16484 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0.45077(3) 0.62154(2) 0.48170(3) 0.01760(9) Uani 1 1 d . . . . . F7 F 0.0537(4) 0.71285(14) 0.4349(5) 0.0519(13) Uani 1 1 d . . . . . O4 O 0.5350(4) 0.59216(12) 0.3071(4) 0.0227(10) Uani 1 1 d . . . . . O6 O 0.5377(4) 0.66985(11) 0.3622(4) 0.0207(9) Uani 1 1 d . . . . . O1 O 0.2935(4) 0.59553(12) 0.6161(4) 0.0236(10) Uani 1 1 d . . . . . O3 O 0.2737(4) 0.62225(13) 0.3232(4) 0.0255(10) Uani 1 1 d . . . . . O5 O 0.3128(4) 0.67499(12) 0.5118(4) 0.0232(10) Uani 1 1 d . . . . . F2 F 0.1531(5) 0.60103(13) 0.8239(5) 0.0570(14) Uani 1 1 d . . . . . O2 O 0.5391(5) 0.56490(12) 0.5506(4) 0.0255(10) Uani 1 1 d . . . . . F5 F 0.1746(5) 0.65139(16) 0.0271(4) 0.0583(15) Uani 1 1 d . . . . . F9 F 0.1571(5) 0.72664(14) 0.6065(4) 0.0503(13) Uani 1 1 d . . . . . F3 F 0.2018(6) 0.54681(15) 0.8764(5) 0.0639(16) Uani 1 1 d . . . . . N2 N 0.7135(5) 0.62874(13) 0.5331(4) 0.0163(7) Uani 1 1 d . U . . . N1 N 0.5252(5) 0.64946(14) 0.6970(4) 0.0163(7) Uani 1 1 d . U . . . F8 F 0.1756(5) 0.76115(13) 0.4501(6) 0.0687(18) Uani 1 1 d . . . . . F4 F 0.0567(5) 0.61409(17) 0.1271(6) 0.082(2) Uani 1 1 d . . . . . F6 F 0.1001(6) 0.66631(17) 0.1987(5) 0.077(2) Uani 1 1 d . . . . . F1 F 0.0678(5) 0.55715(18) 0.7184(5) 0.0730(18) Uani 1 1 d . . . . . C32 C 0.4694(7) 0.67841(19) 0.8855(6) 0.0271(15) Uani 1 1 d . . . . . H32 H 0.400925 0.686327 0.936647 0.032 Uiso 1 1 calc R U . . . C42 C 0.6609(6) 0.65510(16) 0.7276(6) 0.0185(13) Uani 1 1 d . . . . . C14 C 0.5126(6) 0.59543(17) 0.1922(6) 0.0209(13) Uani 1 1 d . . . . . C31 C 0.4325(7) 0.66094(18) 0.7746(6) 0.0248(14) Uani 1 1 d . . . . . H31 H 0.338564 0.657151 0.754075 0.030 Uiso 1 1 calc R U . . . C24 C 0.4997(6) 0.70068(17) 0.3224(5) 0.0186(13) Uani 1 1 d . . . . . C41 C 0.7636(6) 0.64421(16) 0.6416(6) 0.0188(13) Uani 1 1 d . . . . . C16 C 0.6316(8) 0.5884(2) -0.0101(6) 0.0331(17) Uani 1 1 d . . . . . H16 H 0.565758 0.603783 -0.048220 0.040 Uiso 1 1 calc R U . . . C13 C 0.3936(7) 0.61268(17) 0.1387(6) 0.0246(14) Uani 1 1 d . . . . . H13 H 0.388333 0.616670 0.053911 0.030 Uiso 1 1 calc R U . . . C15 C 0.6223(7) 0.57935(17) 0.1139(6) 0.0226(14) Uani 1 1 d . . . . . C25 C 0.5951(6) 0.72037(17) 0.2429(6) 0.0196(13) Uani 1 1 d . . . . . C22 C 0.2957(7) 0.70394(18) 0.4504(6) 0.0232(14) Uani 1 1 d . . . . . C5 C 0.6313(7) 0.51383(18) 0.6556(6) 0.0259(15) Uani 1 1 d . . . . . C26 C 0.5519(6) 0.74888(17) 0.1652(5) 0.0197(13) Uani 1 1 d . . . . . H26 H 0.458792 0.755778 0.159866 0.024 Uiso 1 1 calc R U . . . C38 C 1.0000(7) 0.6399(2) 0.5819(6) 0.0291(16) Uani 1 1 d . . . . . H38 H 1.094932 0.643637 0.597236 0.035 Uiso 1 1 calc R U . . . C30 C 0.7362(7) 0.71091(18) 0.2492(6) 0.0227(14) Uani 1 1 d . . . . . H30 H 0.766931 0.691759 0.299575 0.027 Uiso 1 1 calc R U . . . C34 C 0.7086(7) 0.67234(18) 0.8391(6) 0.0237(14) Uani 1 1 d . . . . . C37 C 0.9051(6) 0.65024(18) 0.6697(6) 0.0236(14) Uani 1 1 d . . . . . C4 C 0.5229(7) 0.54250(18) 0.6376(6) 0.0252(14) Uani 1 1 d . . . . . C39 C 0.9515(7) 0.6244(2) 0.4738(7) 0.0313(15) Uani 1 1 d . . . . . H39 H 1.012779 0.617225 0.414952 0.038 Uiso 1 1 calc R U . . . C33 C 0.6060(8) 0.68382(19) 0.9186(6) 0.0293(16) Uani 1 1 d . . . . . H33 H 0.631490 0.695017 0.993219 0.035 Uiso 1 1 calc R U . . . C2 C 0.3054(7) 0.57017(18) 0.6956(6) 0.0251(15) Uani 1 1 d . . . . . C36 C 0.9480(7) 0.6673(2) 0.7848(7) 0.0323(17) Uani 1 1 d . . . . . H36 H 1.042151 0.671258 0.803675 0.039 Uiso 1 1 calc R U . . . C12 C 0.2837(7) 0.62398(18) 0.2076(6) 0.0250(14) Uani 1 1 d . . . . . C23 C 0.3750(7) 0.71740(18) 0.3573(6) 0.0241(14) Uani 1 1 d . . . . . H23 H 0.344886 0.738359 0.316026 0.029 Uiso 1 1 calc R U . . . C40 C 0.8081(7) 0.6195(2) 0.4529(6) 0.0287(15) Uani 1 1 d . . . . . H40 H 0.776590 0.609219 0.378315 0.034 Uiso 1 1 calc R U . . . C29 C 0.8299(7) 0.72965(19) 0.1816(6) 0.0279(15) Uani 1 1 d . . . . . H29 H 0.923666 0.723435 0.187859 0.034 Uiso 1 1 calc R U . . . C21 C 0.1711(7) 0.7266(2) 0.4846(7) 0.0306(16) Uani 1 1 d . . . . . C35 C 0.8541(8) 0.6776(2) 0.8657(7) 0.0329(17) Uani 1 1 d . . . . . H35 H 0.884412 0.688396 0.939906 0.039 Uiso 1 1 calc R U . . . C1 C 0.1821(8) 0.5686(2) 0.7790(7) 0.0376(18) Uani 1 1 d . . . . . C19 C 0.8251(8) 0.5415(2) 0.1011(7) 0.0358(18) Uani 1 1 d . . . . . H19 H 0.889483 0.525556 0.138098 0.043 Uiso 1 1 calc R U . . . C17 C 0.7380(8) 0.5746(2) -0.0765(7) 0.0389(19) Uani 1 1 d . . . . . H17 H 0.744188 0.580969 -0.159010 0.047 Uiso 1 1 calc R U . . . C3 C 0.4083(7) 0.54487(19) 0.7138(6) 0.0298(16) Uani 1 1 d . . . . . H3 H 0.402793 0.528542 0.778886 0.036 Uiso 1 1 calc R U . . . C27 C 0.6472(7) 0.76695(18) 0.0959(6) 0.0253(15) Uani 1 1 d . . . . . H27 H 0.617202 0.785586 0.042945 0.030 Uiso 1 1 calc R U . . . C18 C 0.8352(8) 0.5514(2) -0.0214(8) 0.0412(19) Uani 1 1 d . . . . . H18 H 0.907411 0.542476 -0.066376 0.049 Uiso 1 1 calc R U . . . C28 C 0.7854(7) 0.75760(19) 0.1046(6) 0.0290(16) Uani 1 1 d . . . . . H28 H 0.848865 0.770100 0.058592 0.035 Uiso 1 1 calc R U . . . C10 C 0.7185(8) 0.5066(2) 0.5610(7) 0.0353(17) Uani 1 1 d . . . . . H10 H 0.706565 0.519304 0.486984 0.042 Uiso 1 1 calc R U . . . C11 C 0.1528(8) 0.6389(2) 0.1389(6) 0.0333(17) Uani 1 1 d . . . . . C6 C 0.6530(8) 0.4947(2) 0.7664(7) 0.0364(18) Uani 1 1 d . . . . . H6 H 0.594506 0.498746 0.830560 0.044 Uiso 1 1 calc R U . . . C9 C 0.8236(9) 0.4808(2) 0.5750(8) 0.045(2) Uani 1 1 d . . . . . H9 H 0.879853 0.475719 0.509932 0.054 Uiso 1 1 calc R U . . . C20 C 0.7189(7) 0.55552(19) 0.1680(7) 0.0304(16) Uani 1 1 d . . . . . H20 H 0.712318 0.548861 0.250152 0.036 Uiso 1 1 calc R U . . . C7 C 0.7599(9) 0.4700(2) 0.7814(8) 0.045(2) Uani 1 1 d . . . . . H7 H 0.775498 0.458247 0.856659 0.054 Uiso 1 1 calc R U . . . C8 C 0.8440(9) 0.4627(2) 0.6856(9) 0.047(2) Uani 1 1 d . . . . . H8 H 0.914517 0.445458 0.695621 0.057 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.01594(15) 0.02203(16) 0.01497(14) 0.00120(14) 0.00203(10) 0.00011(14) F7 0.021(2) 0.077(4) 0.057(3) -0.009(3) 0.001(2) 0.010(2) O4 0.022(2) 0.027(2) 0.019(2) -0.0018(18) 0.0002(18) 0.002(2) O6 0.019(2) 0.022(2) 0.021(2) -0.0001(18) 0.0067(18) 0.0021(19) O1 0.023(2) 0.024(2) 0.024(2) 0.0036(19) 0.0066(19) -0.0002(19) O3 0.022(2) 0.033(2) 0.021(2) -0.004(2) -0.0006(18) 0.000(2) O5 0.016(2) 0.030(3) 0.024(2) 0.002(2) 0.0030(18) 0.0010(19) F2 0.070(4) 0.047(3) 0.058(3) 0.005(2) 0.043(3) 0.012(3) O2 0.025(2) 0.030(3) 0.022(2) 0.0047(19) 0.008(2) 0.002(2) F5 0.038(3) 0.101(4) 0.035(3) 0.026(3) -0.003(2) 0.019(3) F9 0.045(3) 0.071(3) 0.036(3) -0.007(2) 0.011(2) 0.023(3) F3 0.070(4) 0.072(4) 0.054(3) 0.034(3) 0.039(3) 0.022(3) N2 0.0067(14) 0.0245(18) 0.0181(16) 0.0011(14) 0.0039(12) -0.0013(13) N1 0.0067(14) 0.0245(18) 0.0181(16) 0.0011(14) 0.0039(12) -0.0013(13) F8 0.055(3) 0.040(3) 0.116(5) 0.024(3) 0.051(3) 0.023(3) F4 0.040(3) 0.084(4) 0.116(5) 0.039(4) -0.040(3) -0.018(3) F6 0.075(4) 0.102(5) 0.051(3) -0.023(3) -0.025(3) 0.063(4) F1 0.034(3) 0.122(5) 0.065(4) -0.017(3) 0.023(3) -0.030(3) C32 0.030(4) 0.034(4) 0.019(3) -0.003(3) 0.013(3) 0.003(3) C42 0.017(3) 0.020(3) 0.019(3) 0.002(2) 0.002(2) 0.003(3) C14 0.021(3) 0.024(3) 0.018(3) -0.003(3) -0.002(3) -0.002(3) C31 0.021(3) 0.029(4) 0.025(3) 0.002(3) 0.007(3) 0.004(3) C24 0.017(3) 0.023(3) 0.016(3) -0.004(2) 0.000(2) -0.003(3) C41 0.016(3) 0.019(3) 0.021(3) 0.000(2) -0.003(2) -0.001(2) C16 0.036(4) 0.038(4) 0.027(4) 0.002(3) 0.007(3) 0.011(3) C13 0.029(4) 0.029(4) 0.016(3) 0.001(3) -0.002(3) 0.001(3) C15 0.021(3) 0.025(3) 0.021(3) -0.004(3) 0.002(3) -0.002(3) C25 0.019(3) 0.022(3) 0.017(3) -0.003(2) 0.001(2) -0.001(3) C22 0.018(3) 0.027(4) 0.024(3) -0.002(3) -0.001(3) -0.002(3) C5 0.024(3) 0.024(3) 0.029(4) -0.002(3) -0.004(3) 0.002(3) C26 0.016(3) 0.024(3) 0.019(3) -0.001(3) -0.001(2) 0.005(3) C38 0.011(3) 0.043(4) 0.034(4) 0.004(3) 0.002(3) -0.001(3) C30 0.021(3) 0.028(4) 0.019(3) 0.002(3) 0.003(3) 0.002(3) C34 0.028(4) 0.023(3) 0.019(3) 0.001(3) -0.002(3) 0.000(3) C37 0.014(3) 0.029(4) 0.027(4) 0.003(3) -0.003(3) 0.004(3) C4 0.026(4) 0.026(4) 0.024(3) -0.001(3) -0.003(3) -0.004(3) C39 0.024(3) 0.044(4) 0.027(3) -0.001(3) 0.009(3) 0.002(4) C33 0.042(4) 0.030(4) 0.016(3) -0.002(3) 0.004(3) 0.002(3) C2 0.028(4) 0.029(4) 0.019(3) 0.000(3) 0.003(3) -0.005(3) C36 0.024(4) 0.041(4) 0.031(4) -0.006(3) -0.009(3) 0.000(3) C12 0.024(3) 0.024(3) 0.028(3) -0.001(3) 0.000(3) 0.001(3) C23 0.023(3) 0.025(3) 0.025(3) 0.006(3) -0.001(3) 0.006(3) C40 0.025(3) 0.035(4) 0.026(3) -0.002(3) -0.001(3) 0.004(3) C29 0.021(3) 0.034(4) 0.029(4) 0.000(3) 0.004(3) -0.001(3) C21 0.023(4) 0.037(4) 0.032(4) 0.005(3) 0.009(3) 0.004(3) C35 0.034(4) 0.036(4) 0.028(4) -0.005(3) -0.009(3) -0.001(3) C1 0.042(5) 0.037(4) 0.035(4) 0.008(3) 0.013(4) -0.003(4) C19 0.028(4) 0.041(4) 0.038(4) -0.007(3) 0.003(3) 0.008(3) C17 0.048(5) 0.039(4) 0.031(4) -0.003(3) 0.016(4) 0.002(4) C3 0.035(4) 0.031(4) 0.023(4) 0.006(3) 0.001(3) -0.001(3) C27 0.035(4) 0.025(3) 0.016(3) 0.000(3) 0.004(3) -0.005(3) C18 0.038(5) 0.039(5) 0.047(5) -0.010(4) 0.017(4) -0.002(4) C28 0.031(4) 0.032(4) 0.025(4) 0.000(3) 0.006(3) -0.009(3) C10 0.039(4) 0.036(4) 0.032(4) 0.003(3) 0.004(3) 0.008(4) C11 0.032(4) 0.042(4) 0.025(4) 0.000(3) -0.004(3) 0.005(4) C6 0.045(5) 0.030(4) 0.034(4) 0.006(3) -0.001(3) -0.002(4) C9 0.045(5) 0.046(5) 0.042(5) -0.013(4) 0.002(4) 0.014(4) C20 0.032(4) 0.032(4) 0.027(4) -0.003(3) 0.001(3) 0.006(3) C7 0.052(5) 0.032(4) 0.049(5) 0.004(4) -0.019(4) 0.006(4) C8 0.050(5) 0.026(4) 0.064(6) -0.002(4) -0.018(5) 0.011(4) 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' 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 O6 76.04(15) . . ? O4 Eu1 O5 134.26(15) . . ? O4 Eu1 N2 81.20(15) . . ? O4 Eu1 N1 143.73(14) . . ? O6 Eu1 O5 71.07(14) . . ? O6 Eu1 N2 70.84(15) . . ? O6 Eu1 N1 96.09(15) . . ? O1 Eu1 O4 124.69(15) . . ? O1 Eu1 O6 153.61(15) . . ? O1 Eu1 O3 89.60(15) . . ? O1 Eu1 O5 82.57(15) . . ? O1 Eu1 N2 124.20(15) . . ? O1 Eu1 N1 76.21(15) . . ? O3 Eu1 O4 71.62(15) . . ? O3 Eu1 O6 81.68(15) . . ? O3 Eu1 O5 72.92(15) . . ? O3 Eu1 N2 145.24(15) . . ? O3 Eu1 N1 143.21(15) . . ? O5 Eu1 N2 115.46(15) . . ? O5 Eu1 N1 71.70(15) . . ? O2 Eu1 O4 73.57(15) . . ? O2 Eu1 O6 134.58(14) . . ? O2 Eu1 O1 71.23(15) . . ? O2 Eu1 O3 118.47(16) . . ? O2 Eu1 O5 150.74(14) . . ? O2 Eu1 N2 71.80(15) . . ? O2 Eu1 N1 89.18(15) . . ? N2 Eu1 N1 62.98(15) . . ? C14 O4 Eu1 134.6(4) . . ? C24 O6 Eu1 139.0(4) . . ? C2 O1 Eu1 132.8(4) . . ? C12 O3 Eu1 129.4(4) . . ? C22 O5 Eu1 132.5(4) . . ? C4 O2 Eu1 138.9(4) . . ? C41 N2 Eu1 121.8(4) . . ? C40 N2 Eu1 121.8(4) . . ? C40 N2 C41 116.3(5) . . ? C42 N1 Eu1 119.9(4) . . ? C31 N1 Eu1 121.9(4) . . ? C31 N1 C42 118.0(5) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C33 C32 C31 119.7(6) . . ? N1 C42 C41 118.9(5) . . ? N1 C42 C34 123.0(6) . . ? C34 C42 C41 118.0(6) . . ? O4 C14 C13 123.0(6) . . ? O4 C14 C15 115.6(5) . . ? C13 C14 C15 121.4(6) . . ? N1 C31 C32 123.0(6) . . ? N1 C31 H31 118.5 . . ? C32 C31 H31 118.5 . . ? O6 C24 C25 117.5(5) . . ? O6 C24 C23 122.2(6) . . ? C23 C24 C25 120.2(6) . . ? N2 C41 C42 116.4(5) . . ? N2 C41 C37 123.3(6) . . ? C37 C41 C42 120.3(6) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C17 C16 C15 120.2(7) . . ? C14 C13 H13 118.7 . . ? C12 C13 C14 122.5(6) . . ? C12 C13 H13 118.7 . . ? C16 C15 C14 122.1(6) . . ? C20 C15 C14 118.9(6) . . ? C20 C15 C16 119.0(6) . . ? C26 C25 C24 123.0(6) . . ? C26 C25 C30 118.3(6) . . ? C30 C25 C24 118.6(6) . . ? O5 C22 C23 128.5(6) . . ? O5 C22 C21 114.5(6) . . ? C23 C22 C21 116.9(6) . . ? C10 C5 C4 119.0(6) . . ? C10 C5 C6 118.2(7) . . ? C6 C5 C4 122.8(6) . . ? C25 C26 H26 119.9 . . ? C27 C26 C25 120.2(6) . . ? C27 C26 H26 119.9 . . ? C37 C38 H38 120.4 . . ? C39 C38 H38 120.4 . . ? C39 C38 C37 119.3(6) . . ? C25 C30 H30 119.7 . . ? C29 C30 C25 120.7(6) . . ? C29 C30 H30 119.7 . . ? C42 C34 C35 120.2(6) . . ? C33 C34 C42 116.7(6) . . ? C33 C34 C35 123.1(6) . . ? C41 C37 C38 117.9(6) . . ? C41 C37 C36 119.5(6) . . ? C38 C37 C36 122.6(6) . . ? O2 C4 C5 116.4(6) . . ? O2 C4 C3 121.7(6) . . ? C3 C4 C5 121.9(6) . . ? C38 C39 H39 120.5 . . ? C38 C39 C40 119.0(6) . . ? C40 C39 H39 120.5 . . ? C32 C33 C34 119.6(6) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? O1 C2 C1 112.5(6) . . ? O1 C2 C3 129.6(6) . . ? C3 C2 C1 117.9(6) . . ? C37 C36 H36 119.5 . . ? C35 C36 C37 121.1(6) . . ? C35 C36 H36 119.5 . . ? O3 C12 C13 128.1(6) . . ? O3 C12 C11 113.5(6) . . ? C13 C12 C11 118.3(6) . . ? C24 C23 H23 118.5 . . ? C22 C23 C24 123.0(6) . . ? C22 C23 H23 118.5 . . ? N2 C40 C39 124.2(6) . . ? N2 C40 H40 117.9 . . ? C39 C40 H40 117.9 . . ? C30 C29 H29 119.9 . . ? C30 C29 C28 120.3(6) . . ? C28 C29 H29 119.9 . . ? F7 C21 F9 106.1(6) . . ? F7 C21 F8 106.8(6) . . ? F7 C21 C22 111.0(6) . . ? F9 C21 C22 111.3(6) . . ? F8 C21 F9 106.5(6) . . ? F8 C21 C22 114.7(6) . . ? C34 C35 H35 119.5 . . ? C36 C35 C34 120.9(6) . . ? C36 C35 H35 119.5 . . ? F2 C1 F3 105.9(6) . . ? F2 C1 C2 111.6(6) . . ? F3 C1 C2 114.1(6) . . ? F1 C1 F2 106.6(7) . . ? F1 C1 F3 106.5(7) . . ? F1 C1 C2 111.7(6) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C20 C19 C18 119.7(7) . . ? C16 C17 H17 119.8 . . ? C18 C17 C16 120.4(7) . . ? C18 C17 H17 119.8 . . ? C4 C3 H3 118.7 . . ? C2 C3 C4 122.6(6) . . ? C2 C3 H3 118.7 . . ? C26 C27 H27 119.7 . . ? C28 C27 C26 120.6(6) . . ? C28 C27 H27 119.7 . . ? C19 C18 H18 120.0 . . ? C17 C18 C19 119.9(7) . . ? C17 C18 H18 120.0 . . ? C29 C28 H28 120.1 . . ? C27 C28 C29 119.9(6) . . ? C27 C28 H28 120.1 . . ? C5 C10 H10 119.5 . . ? C5 C10 C9 121.0(7) . . ? C9 C10 H10 119.5 . . ? F5 C11 C12 113.9(6) . . ? F4 C11 F5 107.4(6) . . ? F4 C11 F6 107.2(7) . . ? F4 C11 C12 111.1(6) . . ? F6 C11 F5 105.7(7) . . ? F6 C11 C12 111.2(6) . . ? C5 C6 H6 119.6 . . ? C7 C6 C5 120.7(8) . . ? C7 C6 H6 119.6 . . ? C10 C9 H9 120.2 . . ? C8 C9 C10 119.7(8) . . ? C8 C9 H9 120.2 . . ? C15 C20 H20 119.6 . . ? C19 C20 C15 120.7(7) . . ? C19 C20 H20 119.6 . . ? C6 C7 H7 119.8 . . ? C6 C7 C8 120.4(8) . . ? C8 C7 H7 119.8 . . ? C9 C8 H8 120.0 . . ? C7 C8 C9 120.0(8) . . ? C7 C8 H8 120.0 . . ? 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 2.360(4) . ? Eu1 O6 2.376(4) . ? Eu1 O1 2.357(4) . ? Eu1 O3 2.358(4) . ? Eu1 O5 2.403(4) . ? Eu1 O2 2.356(4) . ? Eu1 N2 2.575(5) . ? Eu1 N1 2.618(5) . ? F7 C21 1.327(8) . ? O4 C14 1.259(7) . ? O6 C24 1.260(7) . ? O1 C2 1.272(8) . ? O3 C12 1.265(8) . ? O5 C22 1.262(8) . ? F2 C1 1.323(9) . ? O2 C4 1.269(8) . ? F5 C11 1.323(8) . ? F9 C21 1.336(8) . ? F3 C1 1.332(9) . ? N2 C41 1.372(8) . ? N2 C40 1.335(8) . ? N1 C42 1.347(8) . ? N1 C31 1.327(8) . ? F8 C21 1.327(8) . ? F4 C11 1.301(9) . ? F6 C11 1.314(9) . ? F1 C1 1.321(9) . ? C32 H32 0.9300 . ? C32 C31 1.394(9) . ? C32 C33 1.359(10) . ? C42 C41 1.451(8) . ? C42 C34 1.421(9) . ? C14 C13 1.409(9) . ? C14 C15 1.509(9) . ? C31 H31 0.9300 . ? C24 C25 1.481(8) . ? C24 C23 1.418(9) . ? C41 C37 1.398(8) . ? C16 H16 0.9300 . ? C16 C15 1.394(9) . ? C16 C17 1.379(10) . ? C13 H13 0.9300 . ? C13 C12 1.390(9) . ? C15 C20 1.386(9) . ? C25 C26 1.395(9) . ? C25 C30 1.400(9) . ? C22 C23 1.388(9) . ? C22 C21 1.521(9) . ? C5 C4 1.489(9) . ? C5 C10 1.384(10) . ? C5 C6 1.398(10) . ? C26 H26 0.9300 . ? C26 C27 1.385(9) . ? C38 H38 0.9300 . ? C38 C37 1.406(9) . ? C38 C39 1.364(10) . ? C30 H30 0.9300 . ? C30 C29 1.376(9) . ? C34 C33 1.409(9) . ? C34 C35 1.429(10) . ? C37 C36 1.439(9) . ? C4 C3 1.415(9) . ? C39 H39 0.9300 . ? C39 C40 1.399(9) . ? C33 H33 0.9300 . ? C2 C1 1.530(10) . ? C2 C3 1.365(10) . ? C36 H36 0.9300 . ? C36 C35 1.346(10) . ? C12 C11 1.532(9) . ? C23 H23 0.9300 . ? C40 H40 0.9300 . ? C29 H29 0.9300 . ? C29 C28 1.378(10) . ? C35 H35 0.9300 . ? C19 H19 0.9300 . ? C19 C18 1.387(11) . ? C19 C20 1.382(10) . ? C17 H17 0.9300 . ? C17 C18 1.378(11) . ? C3 H3 0.9300 . ? C27 H27 0.9300 . ? C27 C28 1.372(10) . ? C18 H18 0.9300 . ? C28 H28 0.9300 . ? C10 H10 0.9300 . ? C10 C9 1.391(11) . ? C6 H6 0.9300 . ? C6 C7 1.375(11) . ? C9 H9 0.9300 . ? C9 C8 1.378(12) . ? C20 H20 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.376(12) . ? C8 H8 0.9300 . ? 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 C14 C13 -19.3(10) . . . . ? Eu1 O4 C14 C15 161.0(4) . . . . ? Eu1 O6 C24 C25 -177.1(4) . . . . ? Eu1 O6 C24 C23 6.8(10) . . . . ? Eu1 O1 C2 C1 167.9(4) . . . . ? Eu1 O1 C2 C3 -13.5(11) . . . . ? Eu1 O3 C12 C13 26.4(10) . . . . ? Eu1 O3 C12 C11 -156.8(5) . . . . ? Eu1 O5 C22 C23 -15.0(10) . . . . ? Eu1 O5 C22 C21 165.0(4) . . . . ? Eu1 O2 C4 C5 -165.9(4) . . . . ? Eu1 O2 C4 C3 13.7(10) . . . . ? Eu1 N2 C41 C42 2.1(7) . . . . ? Eu1 N2 C41 C37 -176.6(5) . . . . ? Eu1 N2 C40 C39 177.0(5) . . . . ? Eu1 N1 C42 C41 -2.3(7) . . . . ? Eu1 N1 C42 C34 175.7(4) . . . . ? Eu1 N1 C31 C32 -175.0(5) . . . . ? O4 C14 C13 C12 -7.2(10) . . . . ? O4 C14 C15 C16 -163.6(6) . . . . ? O4 C14 C15 C20 14.8(9) . . . . ? O6 C24 C25 C26 161.0(6) . . . . ? O6 C24 C25 C30 -21.4(8) . . . . ? O6 C24 C23 C22 9.5(10) . . . . ? O1 C2 C1 F2 -48.9(9) . . . . ? O1 C2 C1 F3 -168.8(6) . . . . ? O1 C2 C1 F1 70.3(8) . . . . ? O1 C2 C3 C4 -2.3(12) . . . . ? O3 C12 C11 F5 160.1(6) . . . . ? O3 C12 C11 F4 -78.5(8) . . . . ? O3 C12 C11 F6 40.9(9) . . . . ? O5 C22 C23 C24 -4.9(11) . . . . ? O5 C22 C21 F7 -78.5(7) . . . . ? O5 C22 C21 F9 39.4(8) . . . . ? O5 C22 C21 F8 160.3(6) . . . . ? O2 C4 C3 C2 2.9(11) . . . . ? N2 C41 C37 C38 0.1(10) . . . . ? N2 C41 C37 C36 178.8(6) . . . . ? N1 C42 C41 N2 0.1(8) . . . . ? N1 C42 C41 C37 178.9(6) . . . . ? N1 C42 C34 C33 -0.3(9) . . . . ? N1 C42 C34 C35 -179.7(6) . . . . ? C42 N1 C31 C32 0.0(9) . . . . ? C42 C41 C37 C38 -178.6(6) . . . . ? C42 C41 C37 C36 0.1(9) . . . . ? C42 C34 C33 C32 -0.7(10) . . . . ? C42 C34 C35 C36 1.7(11) . . . . ? C14 C13 C12 O3 2.9(11) . . . . ? C14 C13 C12 C11 -173.8(6) . . . . ? C14 C15 C20 C19 -176.9(6) . . . . ? C31 N1 C42 C41 -177.3(6) . . . . ? C31 N1 C42 C34 0.6(9) . . . . ? C31 C32 C33 C34 1.3(10) . . . . ? C24 C25 C26 C27 178.0(6) . . . . ? C24 C25 C30 C29 -176.8(6) . . . . ? C41 N2 C40 C39 0.6(10) . . . . ? C41 C42 C34 C33 177.7(6) . . . . ? C41 C42 C34 C35 -1.7(9) . . . . ? C41 C37 C36 C35 -0.2(11) . . . . ? C16 C15 C20 C19 1.5(11) . . . . ? C16 C17 C18 C19 0.8(12) . . . . ? C13 C14 C15 C16 16.7(10) . . . . ? C13 C14 C15 C20 -164.9(6) . . . . ? C13 C12 C11 F5 -22.7(10) . . . . ? C13 C12 C11 F4 98.7(8) . . . . ? C13 C12 C11 F6 -142.0(7) . . . . ? C15 C14 C13 C12 172.4(6) . . . . ? C15 C16 C17 C18 0.7(12) . . . . ? C25 C24 C23 C22 -166.5(6) . . . . ? C25 C26 C27 C28 -1.4(10) . . . . ? C25 C30 C29 C28 -1.3(10) . . . . ? C5 C4 C3 C2 -177.6(6) . . . . ? C5 C10 C9 C8 -1.7(13) . . . . ? C5 C6 C7 C8 -2.6(12) . . . . ? C26 C25 C30 C29 0.9(9) . . . . ? C26 C27 C28 C29 0.9(10) . . . . ? C38 C37 C36 C35 178.4(7) . . . . ? C38 C39 C40 N2 -0.8(11) . . . . ? C30 C25 C26 C27 0.5(9) . . . . ? C30 C29 C28 C27 0.4(10) . . . . ? C34 C42 C41 N2 -177.9(5) . . . . ? C34 C42 C41 C37 0.9(9) . . . . ? C37 C38 C39 C40 0.6(11) . . . . ? C37 C36 C35 C34 -0.7(11) . . . . ? C4 C5 C10 C9 178.3(7) . . . . ? C4 C5 C6 C7 -176.0(7) . . . . ? C39 C38 C37 C41 -0.3(10) . . . . ? C39 C38 C37 C36 -178.9(7) . . . . ? C33 C32 C31 N1 -0.9(11) . . . . ? C33 C34 C35 C36 -177.7(7) . . . . ? C23 C24 C25 C26 -22.8(9) . . . . ? C23 C24 C25 C30 154.8(6) . . . . ? C23 C22 C21 F7 101.5(7) . . . . ? C23 C22 C21 F9 -140.6(6) . . . . ? C23 C22 C21 F8 -19.7(9) . . . . ? C40 N2 C41 C42 178.5(6) . . . . ? C40 N2 C41 C37 -0.3(9) . . . . ? C21 C22 C23 C24 175.1(6) . . . . ? C35 C34 C33 C32 178.7(7) . . . . ? C1 C2 C3 C4 176.3(7) . . . . ? C17 C16 C15 C14 176.4(7) . . . . ? C17 C16 C15 C20 -1.9(11) . . . . ? C3 C2 C1 F2 132.3(7) . . . . ? C3 C2 C1 F3 12.3(10) . . . . ? C3 C2 C1 F1 -108.5(8) . . . . ? C18 C19 C20 C15 0.0(11) . . . . ? C10 C5 C4 O2 -17.6(9) . . . . ? C10 C5 C4 C3 162.8(7) . . . . ? C10 C5 C6 C7 1.3(11) . . . . ? C10 C9 C8 C7 0.4(13) . . . . ? C6 C5 C4 O2 159.7(7) . . . . ? C6 C5 C4 C3 -19.9(10) . . . . ? C6 C5 C10 C9 0.9(11) . . . . ? C6 C7 C8 C9 1.7(13) . . . . ? C20 C19 C18 C17 -1.2(12) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.9885(5) 2 0.0115(5)