#------------------------------------------------------------------------------ #$Date: 2021-11-17 02:17:27 +0200 (Wed, 17 Nov 2021) $ #$Revision: 270708 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708868.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_7708868 loop_ _publ_author_name 'Yao, Qing-Xia' 'Tian, Miaomiao' 'Zheng, Jun' 'Xue, Jintang' 'Pan, Xuze' 'Zhou, Dandan' 'Li, Yun-Wu' 'Duan, Wen-zeng' 'Su, Jie' 'Huang, Xianqiang' _publ_section_title ; A series of microporous and robust Ln-MOFs showing luminescent properties and catalytic performances towards Knoevenagel reactions ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03188K _journal_year 2021 _chemical_formula_moiety 'C25 H21 Eu N2 O7, C4 H9 N O' _chemical_formula_sum 'C29 H30 Eu N3 O8' _chemical_formula_weight 700.52 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2021-11-15 _audit_creation_method ; Olex2 1.5 (compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396) ; _audit_update_record ; 2021-11-15 deposited with the CCDC. 2021-11-16 downloaded from the CCDC. ; _cell_angle_alpha 112.081(3) _cell_angle_beta 92.335(3) _cell_angle_gamma 107.726(3) _cell_formula_units_Z 2 _cell_length_a 8.9015(4) _cell_length_b 13.3596(5) _cell_length_c 13.7307(5) _cell_measurement_reflns_used 10533 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.9210 _cell_measurement_theta_min 2.3730 _cell_volume 1418.81(11) _computing_cell_refinement 'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)' _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 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.839 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0642 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.839 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 7466 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.839 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.847 _diffrn_reflns_theta_min 2.440 _exptl_absorpt_coefficient_mu 2.265 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59039 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.640 _exptl_crystal_description rod-like _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.499 _refine_diff_density_min -1.348 _refine_diff_density_rms 0.154 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 370 _refine_ls_number_reflns 7466 _refine_ls_number_restraints 105 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0477 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+4.8064P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1096 _refine_ls_wR_factor_ref 0.1128 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6672 _reflns_number_total 7466 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03188k2.cif _cod_data_source_block 1-Eu_tw _cod_original_cell_volume 1418.81(10) _cod_database_code 7708868 _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. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.8310(18) 0.1690(18) 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 O7A-C22A = O7B-C22B 1.2 with sigma of 0.02 N1B-C1A = N1A-C1B = N1B-C8A = N1A-C8B = N1B-C15A = N1A-C15B 1.49 with sigma of 0.02 C22A-N2A = C22B-N2B 1.27 with sigma of 0.02 N2A-C24A = N2A-C25A = N2B-C24B = N2B-C25B 1.5 with sigma of 0.02 C22A-C23A = C22B-C23B 1.54 with sigma of 0.02 C4A-C7 = C4B-C7 = C18A-C21 = C18B-C21 1.52 with sigma of 0.02 Eu1-O7A \\sim Eu1-O7B with sigma of 0.02 4. Restrained planarity O7A, N2A, C22A, C23A, C24A, C25A with sigma of 0.1 O7B, N2B, C22B, C23B, C24B, C25B with sigma of 0.1 5. Uiso/Uaniso restraints and constraints Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(N1B) = Uanis(N1A) Uanis(O7A) = Uanis(O7B) Uanis(N2A) = Uanis(N2B) Uanis(C22A) = Uanis(C22B) Uanis(C23A) = Uanis(C23B) Uanis(C24A) = Uanis(C24B) Uanis(C25A) = Uanis(C25B) = Uanis(C28) Uanis(C8A) = Uanis(C8B) Uanis(C9A) = Uanis(C9B) Uanis(C10A) = Uanis(C10B) Uanis(C11A) = Uanis(C11B) Uanis(C12A) = Uanis(C12B) Uanis(C13A) = Uanis(C13B) Uanis(C1A) = Uanis(C1B) Uanis(C2A) = Uanis(C2B) Uanis(C3A) = Uanis(C3B) Uanis(C4A) = Uanis(C4B) Uanis(C5A) = Uanis(C5B) Uanis(C6A) = Uanis(C6B) Uanis(C15A) = Uanis(C15B) Uanis(C16A) = Uanis(C16B) Uanis(C17A) = Uanis(C17B) Uanis(C18A) = Uanis(C18B) = Uanis(C4A) Uanis(C19A) = Uanis(C19B) Uanis(C20A) = Uanis(C20B) 6. Others Sof(O7B)=Sof(N2B)=Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)= Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1) Sof(O7A)=Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)= Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1) Fixed Sof: N1B(0.5) N1A(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C8A(0.5) C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) H13B(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C15B(0.5) C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20B(0.5) 7.a Aromatic/amide H refined with riding coordinates: C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C9B(H9B), C10B(H10B), C12B(H12B), C13B(H13B), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A), C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B) 7.b Fitted hexagon refined as free rotating group: C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C8A(C9A,C10A,C11A,C12A, C13A), C8B(C9B,C10B,C11B,C12B,C13B), C15A(C16A,C17A,C18A,C19A,C20A), C15B(C16B, C17B,C18B,C19B,C20B) 7.c Idealised Me refined with riding coordinates: C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F) 7.d Idealised Me refined as rotating group: C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D, H25E,H25F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C) ; _shelx_res_file ; TITL 4_a.res in P-1 3_tw.res created by SHELXL-2018/3 at 20:25:05 on 15-Nov-2021 REM Old TITL 4 in P1 REM SHELXT solution in P-1 REM R1 0.108, Rweak 0.026, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C31 N2 O9 Eu REM 4_a.res in P-1 REM 370 parameters refined using 111 restraints REM Highest difference peak 1.503, deepest hole -1.346, 1-sigma level 0.154 CELL 0.71073 8.9015 13.3596 13.7307 112.081 92.335 107.726 ZERR 2 0.0004 0.0005 0.0005 0.003 0.003 0.003 LATT 1 SFAC C H N O Eu UNIT 58 60 6 16 2 DFIX 1.2 O7A C22A O7B C22B EADP N1B N1A DFIX 1.49 N1B C1A N1A C1B N1B C8A N1A C8B N1B C15A N1A C15B DFIX 1.27 C22A N2A C22B N2B DFIX 1.5 N2A C24A N2A C25A N2B C24B N2B C25B DFIX 1.54 C22A C23A C22B C23B SADI Eu1 O7A Eu1 O7B FLAT O7A N2A C22A C23A C24A C25A FLAT O7B N2B C22B C23B C24B C25B ISOR 0.02 0.04 C24A C25A EADP O7A O7B EADP N2A N2B EADP C22A C22B EADP C23A C23B EADP C24A C24B EADP C25A C25B C28 EADP C8A C8B EADP C9A C9B EADP C10A C10B EADP C11A C11B EADP C12A C12B EADP C13A C13B EADP C1A C1B EADP C2A C2B EADP C3A C3B EADP C4A C4B EADP C5A C5B EADP C6A C6B EADP C15A C15B EADP C16A C16B EADP C17A C17B EADP C18A C18B C4A EADP C19A C19B EADP C20A C20B ISOR 0.02 0.04 C1A > C6B DFIX 1.52 C4A C7 C4B C7 C18A C21 C18B C21 L.S. 30 PLAN 1 TEMP -100 CONF GRID BOND $H fmap 2 acta MORE -1 MERG 0 OMIT -1 -5 12 OMIT -2 -1 13 OMIT -6 6 6 REM REM REM WGHT 0.032300 4.806400 BASF 0.16896 FVAR 10.82844 0.55487 EU1 5 0.250710 0.052459 -0.010942 11.00000 0.02249 0.01624 = 0.02214 0.00644 -0.00093 0.00833 O1 4 0.120214 0.165252 0.094732 11.00000 0.06004 0.05201 = 0.03313 0.00732 0.00630 0.04299 O2 4 -0.120862 0.140650 0.135260 11.00000 0.05413 0.01934 = 0.03736 0.00212 0.00948 -0.00423 O3 4 0.154469 0.952947 0.095251 11.00000 0.03594 0.03688 = 0.04292 0.02323 0.00366 0.01285 O4 4 -0.090347 0.924155 0.136122 11.00000 0.03362 0.03692 = 0.03113 0.01703 -0.00417 0.01398 O5 4 0.435010 1.004132 0.882931 11.00000 0.02696 0.03738 = 0.02230 -0.00233 0.00263 0.00696 O6 4 0.544969 0.870629 0.863192 11.00000 0.03060 0.04092 = 0.02500 0.01286 -0.00600 0.00781 PART 1 O7A 4 0.399879 0.243068 0.009366 21.00000 0.03186 0.02005 = 0.03290 0.00992 0.00392 0.00667 PART 2 O7B 4 0.419551 0.222806 -0.026922 -21.00000 0.03186 0.02005 = 0.03290 0.00992 0.00392 0.00667 N1B 3 0.217868 0.684037 0.377859 10.50000 0.04424 0.01571 = 0.01750 0.00733 -0.00366 0.00788 PART 1 N1A 3 0.154624 0.681200 0.395832 10.50000 0.04424 0.01571 = 0.01750 0.00733 -0.00366 0.00788 N2A 3 0.654543 0.352742 0.033021 21.00000 0.04420 0.04108 = 0.10766 0.04745 0.00078 0.00169 PART 2 N2B 3 0.587774 0.393975 -0.006795 -21.00000 0.04420 0.04108 = 0.10766 0.04745 0.00078 0.00169 PART 1 AFIX 66 C1A 1 0.127986 0.560553 0.336856 10.50000 0.02724 0.01944 = 0.01638 0.00846 0.00134 0.00832 C2A 1 0.000723 0.477220 0.348684 10.50000 0.01962 0.01636 = 0.02530 0.00358 0.00629 0.00201 AFIX 43 H2A 2 -0.066334 0.499523 0.398574 10.50000 -1.20000 AFIX 65 C3A 1 -0.028426 0.361255 0.287516 10.50000 0.02663 0.01543 = 0.03246 0.00553 0.00698 0.00359 AFIX 43 H3A 2 -0.115405 0.304300 0.295601 10.50000 -1.20000 AFIX 65 C4A 1 0.069688 0.328622 0.214519 10.50000 0.02402 0.01831 = 0.02184 0.00544 -0.00121 0.00795 C5A 1 0.196951 0.411954 0.202690 10.50000 0.04636 0.02996 = 0.03172 0.00707 0.01837 0.00917 AFIX 43 H5A 2 0.264007 0.389650 0.152799 10.50000 -1.20000 AFIX 65 C6A 1 0.226102 0.527920 0.263857 10.50000 0.04805 0.02472 = 0.03140 0.00897 0.01820 -0.00356 AFIX 43 H6A 2 0.313081 0.584873 0.255772 10.50000 -1.20000 AFIX 66 PART 2 C1B 1 0.176948 0.563718 0.326046 10.50000 0.02724 0.01944 = 0.01638 0.00846 0.00134 0.00832 C2B 1 0.048758 0.492773 0.350846 10.50000 0.01962 0.01636 = 0.02530 0.00358 0.00629 0.00201 AFIX 43 H2B 2 -0.002833 0.525301 0.407566 10.50000 -1.20000 AFIX 65 C3B 1 -0.003946 0.374235 0.292656 10.50000 0.02663 0.01543 = 0.03246 0.00553 0.00698 0.00359 AFIX 43 H3B 2 -0.091558 0.325748 0.309606 10.50000 -1.20000 AFIX 65 C4B 1 0.071539 0.326642 0.209665 10.50000 0.02402 0.01831 = 0.02184 0.00544 -0.00121 0.00795 C5B 1 0.199729 0.397586 0.184864 10.50000 0.04636 0.02996 = 0.03172 0.00707 0.01837 0.00917 AFIX 43 H5B 2 0.251319 0.365057 0.128143 10.50000 -1.20000 AFIX 65 C6B 1 0.252435 0.516124 0.243053 10.50000 0.04805 0.02472 = 0.03140 0.00897 0.01820 -0.00356 AFIX 43 H6B 2 0.340047 0.564611 0.226103 10.50000 -1.20000 AFIX 0 PART 0 C7 1 0.019409 0.201484 0.142233 11.00000 0.04430 0.01851 = 0.02328 0.00711 0.00370 0.01684 PART 1 AFIX 66 C8A 1 0.126688 0.744302 0.336694 10.50000 0.04085 0.01589 = 0.01453 0.00418 -0.00241 0.01200 C9A 1 -0.026190 0.711872 0.280959 10.50000 0.03206 0.02612 = 0.03638 0.02036 -0.00084 -0.00266 AFIX 43 H9A 2 -0.111184 0.650351 0.284295 10.50000 -1.20000 AFIX 65 C10A 1 -0.054708 0.769457 0.220343 10.50000 0.02679 0.02934 = 0.02867 0.01616 -0.00532 0.00282 AFIX 43 H10A 2 -0.159193 0.747292 0.182251 10.50000 -1.20000 AFIX 65 C11A 1 0.069652 0.859472 0.215462 10.50000 0.02696 0.02472 = 0.01951 0.01190 0.00062 0.01020 C12A 1 0.222530 0.891903 0.271196 10.50000 0.02358 0.03533 = 0.03922 0.02313 0.00183 0.00850 AFIX 43 H12A 2 0.307524 0.953424 0.267860 10.50000 -1.20000 AFIX 65 C13A 1 0.251050 0.834319 0.331812 10.50000 0.02645 0.03122 = 0.03476 0.01526 -0.00400 0.01142 AFIX 43 H13A 2 0.355535 0.856484 0.369904 10.50000 -1.20000 AFIX 66 PART 2 C8B 1 0.175419 0.741453 0.318333 10.50000 0.04085 0.01589 = 0.01453 0.00418 -0.00241 0.01200 C9B 1 0.016876 0.732532 0.296485 10.50000 0.03206 0.02612 = 0.03638 0.02036 -0.00084 -0.00266 AFIX 43 H9B 2 -0.063950 0.687845 0.321361 10.50000 -1.20000 AFIX 65 C10B 1 -0.023408 0.788995 0.238239 10.50000 0.02679 0.02934 = 0.02867 0.01616 -0.00532 0.00282 AFIX 43 H10B 2 -0.131765 0.782897 0.223307 10.50000 -1.20000 AFIX 65 C11B 1 0.094852 0.854379 0.201841 10.50000 0.02696 0.02472 = 0.01951 0.01190 0.00062 0.01020 C12B 1 0.253395 0.863301 0.223689 10.50000 0.02358 0.03533 = 0.03922 0.02313 0.00183 0.00850 AFIX 43 H12B 2 0.334220 0.907988 0.198812 10.50000 -1.20000 AFIX 65 C13B 1 0.293681 0.806839 0.281934 10.50000 0.02645 0.03122 = 0.03476 0.01526 -0.00400 0.01142 AFIX 43 H13B 2 0.402039 0.812937 0.296866 10.50000 -1.20000 AFIX 0 PART 0 C14 1 0.045294 0.916727 0.142587 11.00000 0.03121 0.02495 = 0.02258 0.01262 -0.00309 0.00883 PART 1 AFIX 66 C15A 1 0.232855 0.736529 0.500548 10.50000 0.02220 0.01938 = 0.02180 0.01129 -0.00329 -0.00065 C16A 1 0.214338 0.840449 0.561503 10.50000 0.01373 0.01870 = 0.03889 0.01295 -0.00777 -0.00002 AFIX 43 H16A 2 0.148744 0.869232 0.530972 10.50000 -1.20000 AFIX 65 C17A 1 0.291796 0.902254 0.667128 10.50000 0.02802 0.02206 = 0.02991 0.00172 -0.00305 0.01237 AFIX 43 H17A 2 0.279140 0.973279 0.708788 10.50000 -1.20000 AFIX 65 C18A 1 0.387771 0.860141 0.711800 10.50000 0.02402 0.01831 = 0.02184 0.00544 -0.00121 0.00795 C19A 1 0.406289 0.756221 0.650846 10.50000 0.02947 0.02339 = 0.02144 0.00972 0.00088 0.01284 AFIX 43 H19A 2 0.471884 0.727439 0.681378 10.50000 -1.20000 AFIX 65 C20A 1 0.328833 0.694414 0.545221 10.50000 0.04260 0.02263 = 0.02306 0.00930 0.00332 0.01724 AFIX 43 H20A 2 0.341489 0.623390 0.503562 10.50000 -1.20000 AFIX 66 PART 2 C15B 1 0.276184 0.743608 0.490355 10.50000 0.02220 0.01938 = 0.02180 0.01129 -0.00329 -0.00065 C16B 1 0.263550 0.849367 0.552150 10.50000 0.01373 0.01870 = 0.03889 0.01295 -0.00777 -0.00002 AFIX 43 H16B 2 0.214414 0.885889 0.519873 10.50000 -1.20000 AFIX 65 C17B 1 0.322810 0.901691 0.661170 10.50000 0.02802 0.02206 = 0.02991 0.00172 -0.00305 0.01237 AFIX 43 H17B 2 0.314175 0.973973 0.703404 10.50000 -1.20000 AFIX 65 C18B 1 0.394703 0.848255 0.708396 10.50000 0.02402 0.01831 = 0.02184 0.00544 -0.00121 0.00795 C19B 1 0.407338 0.742495 0.646602 10.50000 0.02947 0.02339 = 0.02144 0.00972 0.00088 0.01284 AFIX 43 H19B 2 0.456475 0.705974 0.678880 10.50000 -1.20000 AFIX 65 C20B 1 0.348079 0.690171 0.537582 10.50000 0.04260 0.02263 = 0.02306 0.00930 0.00332 0.01724 AFIX 43 H20B 2 0.356714 0.617889 0.495349 10.50000 -1.20000 AFIX 0 PART 0 C21 1 0.461776 0.914194 0.827393 11.00000 0.01893 0.03361 = 0.02114 0.00831 0.00160 0.00078 PART 1 C22A 1 0.518542 0.284586 -0.024583 21.00000 0.06674 0.03179 = 0.06375 0.02194 0.02994 0.01706 PART 2 C22B 1 0.554979 0.296026 -0.002314 -21.00000 0.06674 0.03179 = 0.06375 0.02194 0.02994 0.01706 PART 1 C23A 1 0.507281 0.253175 -0.144778 21.00000 0.08339 0.08022 = 0.05656 0.03908 0.02640 0.02892 AFIX 133 H23A 2 0.410471 0.186243 -0.183394 21.00000 -1.50000 H23B 2 0.601792 0.234727 -0.168167 21.00000 -1.50000 H23C 2 0.502382 0.318473 -0.159611 21.00000 -1.50000 AFIX 0 PART 2 C23B 1 0.703143 0.274447 0.039474 -21.00000 0.08339 0.08022 = 0.05656 0.03908 0.02640 0.02892 AFIX 133 H23D 2 0.721847 0.307041 0.117690 -21.00000 -1.50000 H23E 2 0.797929 0.311300 0.015090 -21.00000 -1.50000 H23F 2 0.682492 0.191478 0.011827 -21.00000 -1.50000 AFIX 0 PART 1 C24A 1 0.801022 0.403558 0.000457 21.00000 0.05040 0.10918 = 0.16778 0.08793 0.03905 0.01737 AFIX 137 H24A 2 0.870003 0.357350 -0.005906 21.00000 -1.50000 H24B 2 0.856981 0.482078 0.053914 21.00000 -1.50000 H24C 2 0.775198 0.405631 -0.068671 21.00000 -1.50000 AFIX 0 PART 2 C24B 1 0.440852 0.408172 -0.051008 -21.00000 0.05040 0.10918 = 0.16778 0.08793 0.03905 0.01737 AFIX 137 H24D 2 0.356785 0.332570 -0.087704 -21.00000 -1.50000 H24E 2 0.468377 0.443810 -0.101585 -21.00000 -1.50000 H24F 2 0.402200 0.457333 0.007618 -21.00000 -1.50000 AFIX 0 PART 1 C25A 1 0.655007 0.384479 0.152357 21.00000 0.08819 0.05771 = 0.11919 0.05172 0.00179 0.01364 AFIX 137 H25A 2 0.616980 0.449546 0.182043 21.00000 -1.50000 H25B 2 0.764169 0.405923 0.188867 21.00000 -1.50000 H25C 2 0.584171 0.318295 0.162601 21.00000 -1.50000 AFIX 0 PART 2 C25B 1 0.751510 0.482834 0.021344 -21.00000 0.08819 0.05771 = 0.11919 0.05172 0.00179 0.01364 AFIX 137 H25D 2 0.814323 0.480477 0.080230 -21.00000 -1.50000 H25E 2 0.742540 0.559268 0.043168 -21.00000 -1.50000 H25F 2 0.804917 0.466962 -0.040935 -21.00000 -1.50000 AFIX 0 PART 0 O8 4 0.621813 0.682741 0.352301 11.00000 0.06562 0.06498 = 0.07382 0.01492 -0.02193 0.00644 N3 3 0.746322 0.743040 0.517520 11.00000 0.05799 0.09277 = 0.08359 0.03634 0.00549 0.03041 C26 1 0.691788 0.755865 0.438599 11.00000 0.05199 0.09233 = 0.09182 0.03536 -0.00445 0.01403 C27 1 0.722155 0.886773 0.465096 11.00000 0.10890 0.05310 = 0.15914 0.05999 -0.01918 0.01301 AFIX 137 H27A 2 0.692718 0.895059 0.399701 11.00000 -1.50000 H27B 2 0.835723 0.931714 0.494512 11.00000 -1.50000 H27C 2 0.656884 0.914851 0.517532 11.00000 -1.50000 AFIX 0 C28 1 0.713185 0.618019 0.497783 11.00000 0.08819 0.05771 = 0.11919 0.05172 0.00179 0.01364 AFIX 137 H28A 2 0.649454 0.568159 0.426376 11.00000 -1.50000 H28B 2 0.653838 0.600664 0.551407 11.00000 -1.50000 H28C 2 0.814865 0.604504 0.502823 11.00000 -1.50000 AFIX 0 C29 1 0.824586 0.828168 0.626433 11.00000 0.06910 0.05732 = 0.05916 0.02027 -0.00743 0.02145 AFIX 137 H29A 2 0.854189 0.905899 0.628386 11.00000 -1.50000 H29B 2 0.921086 0.814967 0.647203 11.00000 -1.50000 H29C 2 0.750561 0.820282 0.676182 11.00000 -1.50000 AFIX 0 HKLF 5 REM 4_a.res in P-1 REM wR2 = 0.1128, GooF = S = 1.092, Restrained GooF = 1.087 for all data REM R1 = 0.0477 for 6672 Fo > 4sig(Fo) and 0.0544 for all 7466 data REM 370 parameters refined using 105 restraints END WGHT 0.0323 4.8066 REM Highest difference peak 1.499, deepest hole -1.348, 1-sigma level 0.154 Q1 1 0.7434 0.8176 0.5266 11.00000 0.05 1.45 ; _shelx_res_checksum 4481 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0.25071(3) 0.05246(2) -0.01094(2) 0.02048(8) Uani 1 1 d D . . . . O1 O 0.1202(6) 0.1653(4) 0.0947(3) 0.0457(12) Uani 1 1 d . . . . . O2 O -0.1209(5) 0.1406(3) 0.1353(3) 0.0441(11) Uani 1 1 d . . . . . O3 O 0.1545(5) 0.9529(4) 0.0953(3) 0.0364(9) Uani 1 1 d . . . . . O4 O -0.0903(5) 0.9242(3) 0.1361(3) 0.0328(9) Uani 1 1 d . . . . . O5 O 0.4350(4) 1.0041(4) 0.8829(3) 0.0345(9) Uani 1 1 d . . . . . O6 O 0.5450(5) 0.8706(4) 0.8632(3) 0.0338(9) Uani 1 1 d . . . . . O7A O 0.3999(14) 0.2431(7) 0.0094(8) 0.0292(18) Uani 0.555(5) 1 d D . P A 1 O7B O 0.4196(18) 0.2228(9) -0.0269(10) 0.0292(18) Uani 0.445(5) 1 d D . P A 2 N1B N 0.2179(15) 0.6840(12) 0.3779(11) 0.027(2) Uani 0.5 1 d . . P B 2 N1A N 0.1546(15) 0.6812(12) 0.3958(11) 0.027(2) Uani 0.5 1 d . . P C 1 N2A N 0.6545(13) 0.3527(9) 0.0330(10) 0.063(3) Uani 0.555(5) 1 d D . P A 1 N2B N 0.5878(15) 0.3940(11) -0.0068(12) 0.063(3) Uani 0.445(5) 1 d D . P A 2 C1A C 0.1280(15) 0.5606(10) 0.3369(14) 0.021(3) Uani 0.5 1 d G U P C 1 C2A C 0.0007(15) 0.4772(15) 0.3487(15) 0.023(2) Uani 0.5 1 d G U P C 1 H2A H -0.066334 0.499523 0.398574 0.028 Uiso 0.5 1 calc R U P C 1 C3A C -0.028(3) 0.3613(13) 0.288(2) 0.0270(18) Uani 0.5 1 d G U P C 1 H3A H -0.115405 0.304300 0.295601 0.032 Uiso 0.5 1 calc R U P C 1 C4A C 0.070(4) 0.3286(11) 0.215(2) 0.0223(9) Uani 0.5 1 d DG U P C 1 C5A C 0.197(3) 0.4120(17) 0.203(2) 0.0384(19) Uani 0.5 1 d G U P C 1 H5A H 0.264007 0.389650 0.152799 0.046 Uiso 0.5 1 calc R U P C 1 C6A C 0.226(2) 0.5279(15) 0.2639(16) 0.039(3) Uani 0.5 1 d G U P C 1 H6A H 0.313081 0.584873 0.255772 0.047 Uiso 0.5 1 calc R U P C 1 C1B C 0.1769(15) 0.5637(10) 0.3260(14) 0.021(3) Uani 0.5 1 d G U P B 2 C2B C 0.0488(15) 0.4928(14) 0.3508(14) 0.023(2) Uani 0.5 1 d G U P B 2 H2B H -0.002833 0.525301 0.407566 0.028 Uiso 0.5 1 calc R U P B 2 C3B C -0.004(3) 0.3742(13) 0.293(2) 0.0270(18) Uani 0.5 1 d G U P B 2 H3B H -0.091558 0.325748 0.309606 0.032 Uiso 0.5 1 calc R U P B 2 C4B C 0.072(4) 0.3266(11) 0.210(2) 0.0223(9) Uani 0.5 1 d DG U P B 2 C5B C 0.200(3) 0.3976(17) 0.185(2) 0.0384(19) Uani 0.5 1 d G U P B 2 H5B H 0.251319 0.365057 0.128143 0.046 Uiso 0.5 1 calc R U P B 2 C6B C 0.252(2) 0.5161(16) 0.2431(16) 0.039(3) Uani 0.5 1 d G U P B 2 H6B H 0.340047 0.564611 0.226103 0.047 Uiso 0.5 1 calc R U P B 2 C7 C 0.0194(7) 0.2015(4) 0.1422(4) 0.0277(11) Uani 1 1 d D . . . . C8A C 0.1267(13) 0.7443(8) 0.3367(9) 0.024(3) Uani 0.5 1 d G . P C 1 C9A C -0.0262(11) 0.7119(12) 0.2810(13) 0.032(2) Uani 0.5 1 d G . P C 1 H9A H -0.111184 0.650351 0.284295 0.039 Uiso 0.5 1 calc R U P C 1 C10A C -0.0547(9) 0.7695(16) 0.2203(14) 0.029(2) Uani 0.5 1 d G . P C 1 H10A H -0.159193 0.747292 0.182251 0.035 Uiso 0.5 1 calc R U P C 1 C11A C 0.0697(13) 0.8595(14) 0.2155(10) 0.023(2) Uani 0.5 1 d G . P C 1 C12A C 0.2225(11) 0.8919(8) 0.2712(7) 0.031(2) Uani 0.5 1 d G . P C 1 H12A H 0.307524 0.953424 0.267860 0.037 Uiso 0.5 1 calc R U P C 1 C13A C 0.2510(9) 0.8343(7) 0.3318(6) 0.0302(18) Uani 0.5 1 d G . P C 1 H13A H 0.355535 0.856484 0.369904 0.036 Uiso 0.5 1 calc R U P C 1 C8B C 0.1754(13) 0.7415(8) 0.3183(9) 0.024(3) Uani 0.5 1 d G . P B 2 C9B C 0.0169(11) 0.7325(13) 0.2965(13) 0.032(2) Uani 0.5 1 d G . P B 2 H9B H -0.063950 0.687845 0.321361 0.039 Uiso 0.5 1 calc R U P B 2 C10B C -0.0234(9) 0.7890(17) 0.2382(14) 0.029(2) Uani 0.5 1 d G . P B 2 H10B H -0.131765 0.782897 0.223307 0.035 Uiso 0.5 1 calc R U P B 2 C11B C 0.0949(14) 0.8544(14) 0.2018(10) 0.023(2) Uani 0.5 1 d G . P B 2 C12B C 0.2534(11) 0.8633(8) 0.2237(7) 0.031(2) Uani 0.5 1 d G . P B 2 H12B H 0.334220 0.907988 0.198812 0.037 Uiso 0.5 1 calc R U P B 2 C13B C 0.2937(9) 0.8068(8) 0.2819(6) 0.0302(18) Uani 0.5 1 d G . P B 2 H13B H 0.402039 0.812937 0.296866 0.036 Uiso 0.5 1 calc R U P B 2 C14 C 0.0453(6) 0.9167(4) 0.1426(4) 0.0258(11) Uani 1 1 d . . . . . C15A C 0.2329(19) 0.7365(19) 0.5005(9) 0.022(3) Uani 0.5 1 d G . P C 1 C16A C 0.2143(13) 0.8404(18) 0.5615(13) 0.025(3) Uani 0.5 1 d G . P C 1 H16A H 0.148744 0.869232 0.530972 0.030 Uiso 0.5 1 calc R U P C 1 C17A C 0.292(2) 0.9023(14) 0.6671(13) 0.029(2) Uani 0.5 1 d G . P C 1 H17A H 0.279140 0.973279 0.708788 0.035 Uiso 0.5 1 calc R U P C 1 C18A C 0.388(3) 0.8601(16) 0.7118(10) 0.0223(9) Uani 0.5 1 d DG . P C 1 C19A C 0.406(3) 0.7562(17) 0.6508(15) 0.0238(14) Uani 0.5 1 d G . P C 1 H19A H 0.471884 0.727439 0.681378 0.029 Uiso 0.5 1 calc R U P C 1 C20A C 0.329(3) 0.6944(16) 0.5452(15) 0.028(2) Uani 0.5 1 d G . P C 1 H20A H 0.341489 0.623390 0.503562 0.034 Uiso 0.5 1 calc R U P C 1 C15B C 0.2762(19) 0.7436(19) 0.4904(9) 0.022(3) Uani 0.5 1 d G . P B 2 C16B C 0.2635(14) 0.8494(18) 0.5521(13) 0.025(3) Uani 0.5 1 d G . P B 2 H16B H 0.214414 0.885889 0.519873 0.030 Uiso 0.5 1 calc R U P B 2 C17B C 0.323(2) 0.9017(14) 0.6612(13) 0.029(2) Uani 0.5 1 d G . P B 2 H17B H 0.314175 0.973973 0.703404 0.035 Uiso 0.5 1 calc R U P B 2 C18B C 0.395(3) 0.8483(16) 0.7084(10) 0.0223(9) Uani 0.5 1 d DG . P B 2 C19B C 0.407(3) 0.7425(17) 0.6466(15) 0.0238(14) Uani 0.5 1 d G . P B 2 H19B H 0.456475 0.705974 0.678880 0.029 Uiso 0.5 1 calc R U P B 2 C20B C 0.348(3) 0.6902(16) 0.5376(14) 0.028(2) Uani 0.5 1 d G . P B 2 H20B H 0.356714 0.617889 0.495349 0.034 Uiso 0.5 1 calc R U P B 2 C21 C 0.4618(6) 0.9142(5) 0.8274(4) 0.0276(11) Uani 1 1 d D . . . . C22A C 0.5185(18) 0.2846(12) -0.0246(12) 0.053(3) Uani 0.555(5) 1 d D . P A 1 C22B C 0.555(2) 0.2960(14) -0.0023(13) 0.053(3) Uani 0.445(5) 1 d D . P A 2 C23A C 0.507(2) 0.2532(14) -0.1448(10) 0.069(3) Uani 0.555(5) 1 d D . P A 1 H23A H 0.410471 0.186243 -0.183394 0.104 Uiso 0.555(5) 1 calc R U P A 1 H23B H 0.601792 0.234727 -0.168167 0.104 Uiso 0.555(5) 1 calc R U P A 1 H23C H 0.502382 0.318473 -0.159611 0.104 Uiso 0.555(5) 1 calc R U P A 1 C23B C 0.703(2) 0.2744(19) 0.0395(14) 0.069(3) Uani 0.445(5) 1 d D . P A 2 H23D H 0.721847 0.307041 0.117690 0.104 Uiso 0.445(5) 1 calc R U P A 2 H23E H 0.797929 0.311300 0.015090 0.104 Uiso 0.445(5) 1 calc R U P A 2 H23F H 0.682492 0.191478 0.011827 0.104 Uiso 0.445(5) 1 calc R U P A 2 C24A C 0.8010(18) 0.4036(18) 0.000(2) 0.101(5) Uani 0.555(5) 1 d D U P A 1 H24A H 0.870003 0.357350 -0.005906 0.152 Uiso 0.555(5) 1 calc R U P A 1 H24B H 0.856981 0.482078 0.053914 0.152 Uiso 0.555(5) 1 calc R U P A 1 H24C H 0.775198 0.405631 -0.068671 0.152 Uiso 0.555(5) 1 calc R U P A 1 C24B C 0.441(2) 0.408(2) -0.051(2) 0.101(5) Uani 0.445(5) 1 d D . P A 2 H24D H 0.356785 0.332570 -0.087704 0.152 Uiso 0.445(5) 1 calc R U P A 2 H24E H 0.468377 0.443810 -0.101585 0.152 Uiso 0.445(5) 1 calc R U P A 2 H24F H 0.402200 0.457333 0.007618 0.152 Uiso 0.445(5) 1 calc R U P A 2 C25A C 0.655(2) 0.3845(14) 0.1524(13) 0.087(3) Uani 0.555(5) 1 d D U P A 1 H25A H 0.616980 0.449546 0.182043 0.130 Uiso 0.555(5) 1 calc R U P A 1 H25B H 0.764169 0.405923 0.188867 0.130 Uiso 0.555(5) 1 calc R U P A 1 H25C H 0.584171 0.318295 0.162601 0.130 Uiso 0.555(5) 1 calc R U P A 1 C25B C 0.752(2) 0.4828(17) 0.021(2) 0.087(3) Uani 0.445(5) 1 d D . P A 2 H25D H 0.814323 0.480477 0.080230 0.130 Uiso 0.445(5) 1 calc R U P A 2 H25E H 0.742540 0.559268 0.043168 0.130 Uiso 0.445(5) 1 calc R U P A 2 H25F H 0.804917 0.466962 -0.040935 0.130 Uiso 0.445(5) 1 calc R U P A 2 O8 O 0.6218(7) 0.6827(5) 0.3523(5) 0.0775(18) Uani 1 1 d . . . . . N3 N 0.7463(9) 0.7430(8) 0.5175(6) 0.077(2) Uani 1 1 d . . . . . C26 C 0.6918(11) 0.7559(10) 0.4386(9) 0.083(3) Uani 1 1 d . . . . . C27 C 0.7222(14) 0.8868(8) 0.4651(10) 0.107(4) Uani 1 1 d . . . . . H27A H 0.692718 0.895059 0.399701 0.160 Uiso 1 1 calc R U . . . H27B H 0.835723 0.931714 0.494512 0.160 Uiso 1 1 calc R U . . . H27C H 0.656884 0.914851 0.517532 0.160 Uiso 1 1 calc R U . . . C28 C 0.7132(12) 0.6180(8) 0.4978(9) 0.087(3) Uani 1 1 d . . . . . H28A H 0.649454 0.568159 0.426376 0.130 Uiso 1 1 calc R U . . . H28B H 0.653838 0.600664 0.551407 0.130 Uiso 1 1 calc R U . . . H28C H 0.814865 0.604504 0.502823 0.130 Uiso 1 1 calc R U . . . C29 C 0.8246(10) 0.8282(7) 0.6264(6) 0.064(2) Uani 1 1 d . . . . . H29A H 0.854189 0.905899 0.628386 0.095 Uiso 1 1 calc R U . . . H29B H 0.921086 0.814967 0.647203 0.095 Uiso 1 1 calc R U . . . H29C H 0.750561 0.820282 0.676182 0.095 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 0.02249(13) 0.01624(12) 0.02214(12) 0.00644(9) -0.00093(8) 0.00833(9) O1 0.060(3) 0.052(3) 0.033(2) 0.007(2) 0.0063(19) 0.043(2) O2 0.054(3) 0.019(2) 0.037(2) 0.0021(17) 0.0095(19) -0.0042(19) O3 0.036(2) 0.037(2) 0.043(2) 0.0232(19) 0.0037(17) 0.0129(18) O4 0.034(2) 0.037(2) 0.031(2) 0.0170(17) -0.0042(15) 0.0140(17) O5 0.0270(19) 0.037(2) 0.0223(18) -0.0023(16) 0.0026(14) 0.0070(17) O6 0.031(2) 0.041(2) 0.0250(19) 0.0129(17) -0.0060(15) 0.0078(17) O7A 0.032(4) 0.020(3) 0.033(6) 0.010(4) 0.004(4) 0.007(3) O7B 0.032(4) 0.020(3) 0.033(6) 0.010(4) 0.004(4) 0.007(3) N1B 0.044(8) 0.016(2) 0.018(4) 0.007(3) -0.004(4) 0.008(5) N1A 0.044(8) 0.016(2) 0.018(4) 0.007(3) -0.004(4) 0.008(5) N2A 0.044(5) 0.041(5) 0.108(8) 0.047(5) 0.001(5) 0.002(4) N2B 0.044(5) 0.041(5) 0.108(8) 0.047(5) 0.001(5) 0.002(4) C1A 0.027(8) 0.019(3) 0.016(4) 0.008(2) 0.001(5) 0.008(4) C2A 0.020(8) 0.016(4) 0.025(3) 0.004(3) 0.006(5) 0.002(5) C3A 0.027(6) 0.015(3) 0.032(3) 0.006(3) 0.007(4) 0.004(3) C4A 0.0240(19) 0.018(2) 0.0218(19) 0.0054(14) -0.0012(14) 0.0079(15) C5A 0.046(4) 0.030(5) 0.032(7) 0.007(4) 0.018(4) 0.009(4) C6A 0.048(6) 0.025(4) 0.031(7) 0.009(4) 0.018(4) -0.004(4) C1B 0.027(8) 0.019(3) 0.016(4) 0.008(2) 0.001(5) 0.008(4) C2B 0.020(8) 0.016(4) 0.025(3) 0.004(3) 0.006(5) 0.002(5) C3B 0.027(6) 0.015(3) 0.032(3) 0.006(3) 0.007(4) 0.004(3) C4B 0.0240(19) 0.018(2) 0.0218(19) 0.0054(14) -0.0012(14) 0.0079(15) C5B 0.046(4) 0.030(5) 0.032(7) 0.007(4) 0.018(4) 0.009(4) C6B 0.048(6) 0.025(4) 0.031(7) 0.009(4) 0.018(4) -0.004(4) C7 0.044(3) 0.019(2) 0.023(2) 0.0071(19) 0.004(2) 0.017(2) C8A 0.041(7) 0.016(3) 0.015(4) 0.004(3) -0.002(4) 0.012(4) C9A 0.032(7) 0.026(6) 0.036(5) 0.020(5) -0.001(6) -0.003(5) C10A 0.027(4) 0.029(6) 0.029(6) 0.016(5) -0.005(4) 0.003(5) C11A 0.027(4) 0.025(3) 0.020(4) 0.012(3) 0.001(3) 0.010(3) C12A 0.024(4) 0.035(5) 0.039(6) 0.023(5) 0.002(4) 0.008(3) C13A 0.026(4) 0.031(5) 0.035(5) 0.015(4) -0.004(3) 0.011(3) C8B 0.041(7) 0.016(3) 0.015(4) 0.004(3) -0.002(4) 0.012(4) C9B 0.032(7) 0.026(6) 0.036(5) 0.020(5) -0.001(6) -0.003(5) C10B 0.027(4) 0.029(6) 0.029(6) 0.016(5) -0.005(4) 0.003(5) C11B 0.027(4) 0.025(3) 0.020(4) 0.012(3) 0.001(3) 0.010(3) C12B 0.024(4) 0.035(5) 0.039(6) 0.023(5) 0.002(4) 0.008(3) C13B 0.026(4) 0.031(5) 0.035(5) 0.015(4) -0.004(3) 0.011(3) C14 0.031(3) 0.025(3) 0.023(2) 0.013(2) -0.0031(19) 0.009(2) C15A 0.022(9) 0.019(3) 0.022(3) 0.011(3) -0.003(4) -0.001(6) C16A 0.014(8) 0.019(4) 0.039(4) 0.013(3) -0.008(5) 0.000(7) C17A 0.028(7) 0.022(3) 0.030(3) 0.002(2) -0.003(3) 0.012(3) C18A 0.0240(19) 0.018(2) 0.0218(19) 0.0054(14) -0.0012(14) 0.0079(15) C19A 0.029(3) 0.023(4) 0.021(3) 0.010(3) 0.001(2) 0.013(3) C20A 0.043(6) 0.023(3) 0.023(3) 0.009(2) 0.003(3) 0.017(3) C15B 0.022(9) 0.019(3) 0.022(3) 0.011(3) -0.003(4) -0.001(6) C16B 0.014(8) 0.019(4) 0.039(4) 0.013(3) -0.008(5) 0.000(7) C17B 0.028(7) 0.022(3) 0.030(3) 0.002(2) -0.003(3) 0.012(3) C18B 0.0240(19) 0.018(2) 0.0218(19) 0.0054(14) -0.0012(14) 0.0079(15) C19B 0.029(3) 0.023(4) 0.021(3) 0.010(3) 0.001(2) 0.013(3) C20B 0.043(6) 0.023(3) 0.023(3) 0.009(2) 0.003(3) 0.017(3) C21 0.019(2) 0.034(3) 0.021(2) 0.008(2) 0.0016(18) 0.001(2) C22A 0.067(9) 0.032(5) 0.064(7) 0.022(5) 0.030(7) 0.017(5) C22B 0.067(9) 0.032(5) 0.064(7) 0.022(5) 0.030(7) 0.017(5) C23A 0.083(9) 0.080(9) 0.057(7) 0.039(6) 0.026(6) 0.029(7) C23B 0.083(9) 0.080(9) 0.057(7) 0.039(6) 0.026(6) 0.029(7) C24A 0.050(7) 0.109(12) 0.168(15) 0.088(12) 0.039(9) 0.017(8) C24B 0.050(7) 0.109(12) 0.168(15) 0.088(12) 0.039(9) 0.017(8) C25A 0.088(6) 0.058(5) 0.119(7) 0.052(5) 0.002(5) 0.014(4) C25B 0.088(6) 0.058(5) 0.119(7) 0.052(5) 0.002(5) 0.014(4) O8 0.066(4) 0.065(4) 0.074(4) 0.015(3) -0.022(3) 0.006(3) N3 0.058(5) 0.093(6) 0.084(5) 0.036(5) 0.005(4) 0.030(4) C26 0.052(5) 0.092(8) 0.092(7) 0.035(6) -0.004(5) 0.014(5) C27 0.109(9) 0.053(6) 0.159(11) 0.060(7) -0.019(8) 0.013(6) C28 0.088(6) 0.058(5) 0.119(7) 0.052(5) 0.002(5) 0.014(4) C29 0.069(5) 0.057(5) 0.059(5) 0.020(4) -0.007(4) 0.021(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' 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' Eu Eu -0.1578 3.6682 '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 O1 Eu1 Eu1 53.23(13) . 2 ? O1 Eu1 O2 123.94(17) . 2 ? O1 Eu1 O3 78.77(16) . 1_545 ? O1 Eu1 O4 77.14(14) . 2_565 ? O1 Eu1 O5 158.75(17) . 1_544 ? O1 Eu1 O6 88.01(15) . 2_666 ? O1 Eu1 O7A 75.5(2) . . ? O1 Eu1 O7B 87.3(3) . . ? O1 Eu1 C7 106.30(16) . 2 ? O2 Eu1 Eu1 70.81(11) 2 2 ? O2 Eu1 O7A 144.9(3) 2 . ? O2 Eu1 O7B 133.2(3) 2 . ? O2 Eu1 C7 17.95(14) 2 2 ? O3 Eu1 Eu1 59.38(10) 1_545 2 ? O3 Eu1 O2 75.83(15) 1_545 2 ? O3 Eu1 O4 125.37(14) 1_545 2_565 ? O3 Eu1 O7A 139.3(3) 1_545 . ? O3 Eu1 O7B 149.9(3) 1_545 . ? O3 Eu1 C7 65.88(13) 1_545 2 ? O4 Eu1 Eu1 66.87(10) 2_565 2 ? O4 Eu1 O2 78.44(15) 2_565 2 ? O4 Eu1 O7A 78.5(3) 2_565 . ? O4 Eu1 O7B 76.0(4) 2_565 . ? O4 Eu1 C7 75.14(13) 2_565 2 ? O5 Eu1 Eu1 143.35(9) 1_544 2 ? O5 Eu1 O2 73.75(15) 1_544 2 ? O5 Eu1 O3 119.81(15) 1_544 1_545 ? O5 Eu1 O4 97.27(14) 1_544 2_565 ? O5 Eu1 O6 87.50(13) 1_544 2_666 ? O5 Eu1 O7A 83.4(2) 1_544 . ? O5 Eu1 O7B 71.5(3) 1_544 . ? O5 Eu1 C7 91.70(13) 1_544 2 ? O6 Eu1 Eu1 122.88(10) 2_666 2 ? O6 Eu1 O2 130.17(16) 2_666 2 ? O6 Eu1 O3 74.65(14) 2_666 1_545 ? O6 Eu1 O4 150.80(15) 2_666 2_565 ? O6 Eu1 O7A 73.4(3) 2_666 . ? O6 Eu1 O7B 78.4(4) 2_666 . ? O6 Eu1 C7 133.72(13) 2_666 2 ? O7A Eu1 Eu1 122.2(3) . 2 ? O7A Eu1 C7 152.3(3) . 2 ? O7B Eu1 C7 144.2(3) . 2 ? C7 Eu1 Eu1 53.07(10) 2 2 ? C7 O1 Eu1 164.7(4) . . ? C7 O2 Eu1 126.0(4) . 2 ? C14 O3 Eu1 150.2(3) . 1_565 ? C14 O4 Eu1 134.3(3) . 2_565 ? C21 O5 Eu1 137.5(4) . 1_566 ? C21 O6 Eu1 132.7(4) . 2_666 ? C22A O7A Eu1 134.0(8) . . ? C22B O7B Eu1 145.9(13) . . ? C1B N1B C8B 117.5(14) . . ? C1B N1B C15B 121.1(17) . . ? C8B N1B C15B 120.7(15) . . ? C8A N1A C1A 117.5(13) . . ? C15A N1A C1A 119.9(17) . . ? C15A N1A C8A 121.4(15) . . ? C22A N2A C24A 129.0(15) . . ? C22A N2A C25A 113.0(12) . . ? C24A N2A C25A 118.1(14) . . ? C22B N2B C24B 111.7(15) . . ? C22B N2B C25B 125.3(15) . . ? C25B N2B C24B 122.8(14) . . ? C2A C1A N1A 120.5(10) . . ? C2A C1A C6A 120.0 . . ? C6A C1A N1A 119.4(10) . . ? C1A C2A H2A 120.0 . . ? C1A C2A C3A 120.0 . . ? C3A C2A H2A 120.0 . . ? C2A C3A H3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C3A C4A C7 116.8(15) . . ? C5A C4A C3A 120.0 . . ? C5A C4A C7 122.9(16) . . ? C4A C5A H5A 120.0 . . ? C4A C5A C6A 120.0 . . ? C6A C5A H5A 120.0 . . ? C1A C6A H6A 120.0 . . ? C5A C6A C1A 120.0 . . ? C5A C6A H6A 120.0 . . ? C2B C1B N1B 119.3(10) . . ? C2B C1B C6B 120.0 . . ? C6B C1B N1B 120.4(11) . . ? C1B C2B H2B 120.0 . . ? C1B C2B C3B 120.0 . . ? C3B C2B H2B 120.0 . . ? C2B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C4B C3B H3B 120.0 . . ? C3B C4B C7 123.1(16) . . ? C5B C4B C3B 120.0 . . ? C5B C4B C7 116.9(16) . . ? C4B C5B H5B 120.0 . . ? C4B C5B C6B 120.0 . . ? C6B C5B H5B 120.0 . . ? C1B C6B H6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C5B C6B H6B 120.0 . . ? O1 C7 Eu1 88.9(3) . 2 ? O1 C7 O2 124.5(5) . . ? O1 C7 C4A 118.3(12) . . ? O1 C7 C4B 116.8(12) . . ? O2 C7 Eu1 36.0(2) . 2 ? O2 C7 C4A 117.2(12) . . ? O2 C7 C4B 118.7(12) . . ? C4A C7 Eu1 152.2(12) . 2 ? C9A C8A N1A 119.1(9) . . ? C9A C8A C13A 120.0 . . ? C13A C8A N1A 120.9(9) . . ? C8A C9A H9A 120.0 . . ? C8A C9A C10A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A H10A 120.0 . . ? C9A C10A C11A 120.0 . . ? C11A C10A H10A 120.0 . . ? C10A C11A C14 121.0(9) . . ? C12A C11A C10A 120.0 . . ? C12A C11A C14 118.8(8) . . ? C11A C12A H12A 120.0 . . ? C11A C12A C13A 120.0 . . ? C13A C12A H12A 120.0 . . ? C8A C13A H13A 120.0 . . ? C12A C13A C8A 120.0 . . ? C12A C13A H13A 120.0 . . ? C9B C8B N1B 120.4(9) . . ? C9B C8B C13B 120.0 . . ? C13B C8B N1B 119.6(9) . . ? C8B C9B H9B 120.0 . . ? C8B C9B C10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C9B C10B H10B 120.0 . . ? C9B C10B C11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C10B C11B C14 117.7(9) . . ? C12B C11B C10B 120.0 . . ? C12B C11B C14 122.3(9) . . ? C11B C12B H12B 120.0 . . ? C11B C12B C13B 120.0 . . ? C13B C12B H12B 120.0 . . ? C8B C13B H13B 120.0 . . ? C12B C13B C8B 120.0 . . ? C12B C13B H13B 120.0 . . ? O3 C14 C11A 122.1(6) . . ? O3 C14 C11B 111.4(6) . . ? O4 C14 O3 125.2(5) . . ? O4 C14 C11A 112.7(6) . . ? O4 C14 C11B 123.2(7) . . ? N1A C15A C16A 116.7(17) . . ? N1A C15A C20A 123.3(17) . . ? C16A C15A C20A 120.0 . . ? C15A C16A H16A 120.0 . . ? C15A C16A C17A 120.0 . . ? C17A C16A H16A 120.0 . . ? C16A C17A H17A 120.0 . . ? C18A C17A C16A 120.0 . . ? C18A C17A H17A 120.0 . . ? C17A C18A C21 123.7(11) . . ? C19A C18A C17A 120.0 . . ? C19A C18A C21 116.0(11) . . ? C18A C19A H19A 120.0 . . ? C18A C19A C20A 120.0 . . ? C20A C19A H19A 120.0 . . ? C15A C20A H20A 120.0 . . ? C19A C20A C15A 120.0 . . ? C19A C20A H20A 120.0 . . ? C16B C15B N1B 123.4(17) . . ? C16B C15B C20B 120.0 . . ? C20B C15B N1B 116.6(17) . . ? C15B C16B H16B 120.0 . . ? C15B C16B C17B 120.0 . . ? C17B C16B H16B 120.0 . . ? C16B C17B H17B 120.0 . . ? C18B C17B C16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C17B C18B C19B 120.0 . . ? C17B C18B C21 116.2(11) . . ? C19B C18B C21 123.7(11) . . ? C18B C19B H19B 120.0 . . ? C18B C19B C20B 120.0 . . ? C20B C19B H19B 120.0 . . ? C15B C20B H20B 120.0 . . ? C19B C20B C15B 120.0 . . ? C19B C20B H20B 120.0 . . ? O5 C21 C18A 115.3(7) . . ? O5 C21 C18B 122.0(7) . . ? O6 C21 O5 124.2(4) . . ? O6 C21 C18A 120.5(7) . . ? O6 C21 C18B 113.8(7) . . ? O7A C22A N2A 125.0(14) . . ? O7A C22A C23A 119.2(13) . . ? N2A C22A C23A 115.8(13) . . ? O7B C22B N2B 124.8(17) . . ? O7B C22B C23B 121.0(16) . . ? N2B C22B C23B 114.2(16) . . ? C22A C23A H23A 109.5 . . ? C22A C23A H23B 109.5 . . ? C22A C23A H23C 109.5 . . ? H23A C23A H23B 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C22B C23B H23D 109.5 . . ? C22B C23B H23E 109.5 . . ? C22B C23B H23F 109.5 . . ? H23D C23B H23E 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? N2A C24A H24A 109.5 . . ? N2A C24A H24B 109.5 . . ? N2A C24A H24C 109.5 . . ? H24A C24A H24B 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? N2B C24B H24D 109.5 . . ? N2B C24B H24E 109.5 . . ? N2B C24B H24F 109.5 . . ? H24D C24B H24E 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? N2A C25A H25A 109.5 . . ? N2A C25A H25B 109.5 . . ? N2A C25A H25C 109.5 . . ? H25A C25A H25B 109.5 . . ? H25A C25A H25C 109.5 . . ? H25B C25A H25C 109.5 . . ? N2B C25B H25D 109.5 . . ? N2B C25B H25E 109.5 . . ? N2B C25B H25F 109.5 . . ? H25D C25B H25E 109.5 . . ? H25D C25B H25F 109.5 . . ? H25E C25B H25F 109.5 . . ? C26 N3 C28 113.5(9) . . ? C26 N3 C29 130.5(9) . . ? C29 N3 C28 115.8(7) . . ? O8 C26 N3 128.1(11) . . ? O8 C26 C27 120.4(10) . . ? N3 C26 C27 111.4(9) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N3 C28 H28A 109.5 . . ? N3 C28 H28B 109.5 . . ? N3 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N3 C29 H29A 109.5 . . ? N3 C29 H29B 109.5 . . ? N3 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? 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 Eu1 4.3120(5) 2 ? Eu1 O1 2.299(4) . ? Eu1 O2 2.370(4) 2 ? Eu1 O3 2.344(4) 1_545 ? Eu1 O4 2.359(3) 2_565 ? Eu1 O5 2.316(4) 1_544 ? Eu1 O6 2.340(3) 2_666 ? Eu1 O7A 2.388(8) . ? Eu1 O7B 2.409(11) . ? Eu1 C7 3.259(5) 2 ? O1 C7 1.241(7) . ? O2 C7 1.242(7) . ? O3 C14 1.266(7) . ? O4 C14 1.244(6) . ? O5 C21 1.258(7) . ? O6 C21 1.256(7) . ? O7A C22A 1.232(14) . ? O7B C22B 1.235(16) . ? N1B C1B 1.409(18) . ? N1B C8B 1.422(17) . ? N1B C15B 1.431(18) . ? N1A C1A 1.442(18) . ? N1A C8A 1.434(17) . ? N1A C15A 1.380(19) . ? N2A C22A 1.277(14) . ? N2A C24A 1.448(14) . ? N2A C25A 1.530(15) . ? N2B C22B 1.277(16) . ? N2B C24B 1.513(16) . ? N2B C25B 1.496(16) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A H2A 0.9500 . ? C2A C3A 1.3900 . ? C3A H3A 0.9500 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C4A C7 1.518(12) . ? C5A H5A 0.9500 . ? C5A C6A 1.3900 . ? C6A H6A 0.9500 . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B H2B 0.9500 . ? C2B C3B 1.3900 . ? C3B H3B 0.9500 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C4B C7 1.482(12) . ? C5B H5B 0.9500 . ? C5B C6B 1.3900 . ? C6B H6B 0.9500 . ? C8A C9A 1.3900 . ? C8A C13A 1.3900 . ? C9A H9A 0.9500 . ? C9A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A C11A 1.3900 . ? C11A C12A 1.3900 . ? C11A C14 1.514(11) . ? C12A H12A 0.9500 . ? C12A C13A 1.3900 . ? C13A H13A 0.9500 . ? C8B C9B 1.3900 . ? C8B C13B 1.3900 . ? C9B H9B 0.9500 . ? C9B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C11B 1.3900 . ? C11B C12B 1.3900 . ? C11B C14 1.501(10) . ? C12B H12B 0.9500 . ? C12B C13B 1.3900 . ? C13B H13B 0.9500 . ? C15A C16A 1.3900 . ? C15A C20A 1.3900 . ? C16A H16A 0.9500 . ? C16A C17A 1.3900 . ? C17A H17A 0.9500 . ? C17A C18A 1.3900 . ? C18A C19A 1.3900 . ? C18A C21 1.496(12) . ? C19A H19A 0.9500 . ? C19A C20A 1.3900 . ? C20A H20A 0.9500 . ? C15B C16B 1.3900 . ? C15B C20B 1.3900 . ? C16B H16B 0.9500 . ? C16B C17B 1.3900 . ? C17B H17B 0.9500 . ? C17B C18B 1.3900 . ? C18B C19B 1.3900 . ? C18B C21 1.523(12) . ? C19B H19B 0.9500 . ? C19B C20B 1.3900 . ? C20B H20B 0.9500 . ? C22A C23A 1.533(15) . ? C22B C23B 1.564(17) . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C25A H25A 0.9800 . ? C25A H25B 0.9800 . ? C25A H25C 0.9800 . ? C25B H25D 0.9800 . ? C25B H25E 0.9800 . ? C25B H25F 0.9800 . ? O8 C26 1.202(11) . ? N3 C26 1.260(12) . ? N3 C28 1.518(12) . ? N3 C29 1.473(10) . ? C26 C27 1.578(14) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? 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 O1 C7 Eu1 -5.1(15) . . . 2 ? Eu1 O1 C7 O2 1.1(18) . . . . ? Eu1 O1 C7 C4A -179(2) . . . . ? Eu1 O1 C7 C4B -178(2) . . . . ? Eu1 O2 C7 O1 -10.5(8) 2 . . . ? Eu1 O2 C7 C4A 169.8(17) 2 . . . ? Eu1 O2 C7 C4B 168.1(18) 2 . . . ? Eu1 O3 C14 O4 6.1(11) 1_565 . . . ? Eu1 O3 C14 C11A -173.3(8) 1_565 . . . ? Eu1 O3 C14 C11B -178.4(8) 1_565 . . . ? Eu1 O4 C14 O3 21.8(8) 2_565 . . . ? Eu1 O4 C14 C11A -158.7(7) 2_565 . . . ? Eu1 O4 C14 C11B -153.2(8) 2_565 . . . ? Eu1 O5 C21 O6 -87.1(7) 1_566 . . . ? Eu1 O5 C21 C18A 93.4(12) 1_566 . . . ? Eu1 O5 C21 C18B 93.1(13) 1_566 . . . ? Eu1 O6 C21 O5 -24.2(8) 2_666 . . . ? Eu1 O6 C21 C18A 155.3(12) 2_666 . . . ? Eu1 O6 C21 C18B 155.6(11) 2_666 . . . ? Eu1 O7A C22A N2A -113.5(15) . . . . ? Eu1 O7A C22A C23A 65.8(18) . . . . ? Eu1 O7B C22B N2B -161.3(13) . . . . ? Eu1 O7B C22B C23B 18(2) . . . . ? N1B C1B C2B C3B 173(2) . . . . ? N1B C1B C6B C5B -173(2) . . . . ? N1B C8B C9B C10B 180.0(11) . . . . ? N1B C8B C13B C12B -180.0(11) . . . . ? N1B C15B C16B C17B 179.8(15) . . . . ? N1B C15B C20B C19B -179.8(14) . . . . ? N1A C1A C2A C3A 177(2) . . . . ? N1A C1A C6A C5A -177(2) . . . . ? N1A C8A C9A C10A -177.9(10) . . . . ? N1A C8A C13A C12A 177.9(10) . . . . ? N1A C15A C16A C17A -178.8(14) . . . . ? N1A C15A C20A C19A 178.8(16) . . . . ? C1A N1A C8A C9A 61.4(12) . . . . ? C1A N1A C8A C13A -116.5(11) . . . . ? C1A N1A C15A C16A -161.9(12) . . . . ? C1A N1A C15A C20A 19.3(16) . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C2A C1A C6A C5A 0.0 . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C2A C3A C4A C7 -173(3) . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C7 Eu1 29(4) . . . 2 ? C3A C4A C7 O1 -163.3(11) . . . . ? C3A C4A C7 O2 16(2) . . . . ? C4A C5A C6A C1A 0.0 . . . . ? C5A C4A C7 Eu1 -143.9(19) . . . 2 ? C5A C4A C7 O1 24(3) . . . . ? C5A C4A C7 O2 -156.8(13) . . . . ? C6A C1A C2A C3A 0.0 . . . . ? C1B N1B C8B C9B 73.9(11) . . . . ? C1B N1B C8B C13B -106.1(11) . . . . ? C1B N1B C15B C16B -155.6(13) . . . . ? C1B N1B C15B C20B 24.2(15) . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C2B C1B C6B C5B 0.0 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C2B C3B C4B C7 -178(3) . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C7 Eu1 39(5) . . . 2 ? C3B C4B C7 O1 -158.3(14) . . . . ? C3B C4B C7 O2 23(3) . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C5B C4B C7 Eu1 -140(2) . . . 2 ? C5B C4B C7 O1 23(2) . . . . ? C5B C4B C7 O2 -155.4(11) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C7 C4A C5A C6A 173(3) . . . . ? C7 C4B C5B C6B 178(3) . . . . ? C8A N1A C1A C2A -110.8(15) . . . . ? C8A N1A C1A C6A 66.0(16) . . . . ? C8A N1A C15A C16A 30.7(18) . . . . ? C8A N1A C15A C20A -148.1(12) . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C8A C13A C12A 0.0 . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C9A C10A C11A C14 174.6(11) . . . . ? C10A C11A C12A C13A 0.0 . . . . ? C10A C11A C14 O3 -144.4(6) . . . . ? C10A C11A C14 O4 36.1(8) . . . . ? C11A C12A C13A C8A 0.0 . . . . ? C12A C11A C14 O3 30.3(13) . . . . ? C12A C11A C14 O4 -149.2(7) . . . . ? C13A C8A C9A C10A 0.0 . . . . ? C8B N1B C1B C2B -104.9(15) . . . . ? C8B N1B C1B C6B 68.3(16) . . . . ? C8B N1B C15B C16B 14(2) . . . . ? C8B N1B C15B C20B -166.0(11) . . . . ? C8B C9B C10B C11B 0.0 . . . . ? C9B C8B C13B C12B 0.0 . . . . ? C9B C10B C11B C12B 0.0 . . . . ? C9B C10B C11B C14 -178.0(11) . . . . ? C10B C11B C12B C13B 0.0 . . . . ? C10B C11B C14 O3 -166.5(5) . . . . ? C10B C11B C14 O4 9.1(10) . . . . ? C11B C12B C13B C8B 0.0 . . . . ? C12B C11B C14 O3 15.6(12) . . . . ? C12B C11B C14 O4 -168.8(7) . . . . ? C13B C8B C9B C10B 0.0 . . . . ? C14 C11A C12A C13A -174.7(11) . . . . ? C14 C11B C12B C13B 177.9(12) . . . . ? C15A N1A C1A C2A 81.3(18) . . . . ? C15A N1A C1A C6A -101.9(17) . . . . ? C15A N1A C8A C9A -130.9(13) . . . . ? C15A N1A C8A C13A 51.2(15) . . . . ? C15A C16A C17A C18A 0.0 . . . . ? C16A C15A C20A C19A 0.0 . . . . ? C16A C17A C18A C19A 0.0 . . . . ? C16A C17A C18A C21 -173.4(19) . . . . ? C17A C18A C19A C20A 0.0 . . . . ? C17A C18A C21 O5 -1.8(19) . . . . ? C17A C18A C21 O6 178.7(10) . . . . ? C18A C19A C20A C15A 0.0 . . . . ? C19A C18A C21 O5 -175.5(9) . . . . ? C19A C18A C21 O6 5.0(15) . . . . ? C20A C15A C16A C17A 0.0 . . . . ? C15B N1B C1B C2B 65(2) . . . . ? C15B N1B C1B C6B -121.5(16) . . . . ? C15B N1B C8B C9B -96.3(14) . . . . ? C15B N1B C8B C13B 83.7(13) . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C15B C20B C19B 0.0 . . . . ? C16B C17B C18B C19B 0.0 . . . . ? C16B C17B C18B C21 177.7(17) . . . . ? C17B C18B C19B C20B 0.0 . . . . ? C17B C18B C21 O5 9.3(18) . . . . ? C17B C18B C21 O6 -170.4(9) . . . . ? C18B C19B C20B C15B 0.0 . . . . ? C19B C18B C21 O5 -173.1(10) . . . . ? C19B C18B C21 O6 7.2(16) . . . . ? C20B C15B C16B C17B 0.0 . . . . ? C21 C18A C19A C20A 173.9(18) . . . . ? C21 C18B C19B C20B -177.5(19) . . . . ? C24A N2A C22A O7A 178.4(15) . . . . ? C24A N2A C22A C23A -1(2) . . . . ? C24B N2B C22B O7B -3(2) . . . . ? C24B N2B C22B C23B 178.2(16) . . . . ? C25A N2A C22A O7A -3.1(17) . . . . ? C25A N2A C22A C23A 177.5(12) . . . . ? C25B N2B C22B O7B -179.1(17) . . . . ? C25B N2B C22B C23B 2(2) . . . . ? C28 N3 C26 O8 -1.4(16) . . . . ? C28 N3 C26 C27 177.3(9) . . . . ? C29 N3 C26 O8 -176.1(10) . . . . ? C29 N3 C26 C27 2.6(15) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.8310(18) 2 0.1690(18)