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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_3-Eu loop_ _publ_author_name _publ_author_address 'Cepeda, Javier' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Balda, Rolindes' ;Departamento de Fisica Aplicada I Escuela Superior de Ingenieros Universidad del Pais Vasco E-48013 Bilbao Spain ; 'Beobide, Garikoitz' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Castillo, Oscar' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Fernandez, Joaquin' ;Departamento de Fisica Aplicada I Escuela Superior de Ingenieros Universidad del Pais Vasco E-48013 Bilbao Spain ; 'Luque, Antonio' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Perez-Yanez, Sonia ' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Roman, Pascual' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; 'Vallejo-Sanchez, Daniel' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; _publ_section_title ;Lanthanide(III)/Pyrimidine-4,6-dicarboxylate/Oxalate Extended Frameworks: A Detailed Study Based on the Lanthanide Contraction and Temperature Effects ; _journal_name_full 'Inorganic Chemistry' _journal_volume 50 _journal_page_first 8437 _journal_page_last 8451 _journal_year 2011 _journal_paper_doi https://doi.org/10.1021/ic201013v _audit_creation_method 'Jana2006 Version : 22/09/2010' _publ_contact_author_name 'Castillo, Oscar' _publ_contact_author_address ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo. 644 E-48080 Bilbao Spain ; _publ_contact_author_email oscar.castillo@ehu.es _publ_contact_author_fax '+34-946 013 500' _publ_contact_author_phone '+34-946 015 991' _chemical_name_systematic ; poly-{[(mu-oxalato)bis(mu3-pyrimidine-4,6-dicarboxylato)-k2N,O:k2N',O':kO'')- tetraacuadieuropium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 Eu N2 O8, 2.33(H2O)' _chemical_formula_structural 'C7 H6 Eu N2 O8, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 Eu N2 O10.33' _chemical_formula_weight 440.07 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0 0 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Eu -0.158 3.668 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _space_group_crystal_system monoclinic _space_group_ssg_name P21/n(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1+1/2,-x2+1/2,x3+1/2,x4+1/2 _cell_length_a 9.723(1) _cell_length_b 15.909(1) _cell_length_c 7.981(2) _cell_angle_alpha 90 _cell_angle_beta 96.29(5) _cell_angle_gamma 90 _cell_volume 1227.1(5) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24574 _cell_measurement_theta_min 2.87 _cell_measurement_theta_max 30.05 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.33333 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.33 _exptl_crystal_density_meas 2.33(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 812 _exptl_absorpt_coefficient_mu 5.088 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.22 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. ; _exptl_absorpt_correction_T_min 0.83476 _exptl_absorpt_correction_T_max 1 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type Xcalibur _diffrn_measurement_method \w _diffrn_reflns_number 24574 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_unetI/netI 0.1017 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 30.05 _reflns_number_total 10773 _reflns_number_gt 5124 _reflns_threshold_expression I>3\s(I) _computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2003)' _computing_cell_refinement 'CrysAlis CCD (Oxford Diffraction, 2003)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2003)' _computing_structure_solution 'Superflip (Palatinus et al., 2007)' _computing_structure_refinement 'Jana 2006 (Petricek et al., 2006)' _computing_molecular_graphics 'DIAMOND 3 (K. & Putz, 2005))' _computing_publication_material 'Jana 2006 (Petricek et al., 2006)' _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 10773 _refine_ls_number_parameters 316 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_gt 0.0382 _refine_ls_R_factor_all 0.0795 _refine_ls_wR_factor_ref 0.041 _refine_ls_goodness_of_fit_ref 0.98 _refine_ls_goodness_of_fit_gt 1.33 _refine_ls_shift/su_max 0.0253 _refine_ls_shift/su_mean 0.0010 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.865537(16) 0.673228(11) 0.0787(2) Uani 0.00537(4) 4 1 d ? ? ? O171 O 0.705(2) 0.57118(15) -0.0496(3) Uani 0.0092(7) 4 1 d ? ? ? O3w O 0.6278(3) 0.92534(18) 0.0414(3) Uani 0.0159(9) 4 1 d ? ? ? O182 O 1.1108(2) 0.68944(14) 0.1484(3) Uani 0.0088(7) 4 1 d ? ? ? O21 O 0.9432(2) 0.53575(15) 0.1877(3) Uani 0.0082(7) 4 1 d ? ? ? O181 O 0.6867(2) 0.73966(16) -0.1192(3) Uani 0.0097(7) 4 1 d ? ? ? O2w O 0.8337(2) 0.81853(15) 0.1629(3) Uani 0.0116(7) 4 1 d ? ? ? O23 O 0.9764(2) 0.58981(15) -0.125(3) Uani 0.0084(7) 4 1 d ? ? ? O1w O 0.8987(2) 0.67673(17) 0.3887(3) Uani 0.0122(7) 4 1 d ? ? ? N11 N 0.6221(2) 0.67081(19) 0.1882(3) Uani 0.0065(7) 4 1 d ? ? ? N13 N 0.9492(3) 0.76774(18) -0.1642(3) Uani 0.0067(8) 4 1 d ? ? ? C16 C 0.5251(3) 0.6317(2) 0.0859(4) Uani 0.006(9) 4 1 d ? ? ? C18 C 0.704(3) 0.7844(2) -0.2438(4) Uani 0.0065(9) 4 1 d ? ? ? C15 C 0.3851(3) 0.6408(2) 0.1039(4) Uani 0.0062(6) 4 1 d ? ? ? C14 C 0.3518(3) 0.6937(2) 0.2308(4) Uani 0.0062(6) 4 1 d ? ? ? O4w O 0.757(3) 0.5715(2) 0.572(4) Uani 0.0219(11) 4 1 d ? ? ? O172 O 0.4872(2) 0.55709(15) -0.1718(3) Uani 0.0094(7) 4 1 d ? ? ? C17 C 0.5757(3) 0.5815(2) -0.0568(4) Uani 0.0066(9) 4 1 d ? ? ? C12 C 1.0805(3) 0.7809(2) -0.1897(4) Uani 0.0087(9) 4 1 d ? ? ? C22 C 0.9903(3) 0.4841(2) 0.0899(4) Uani 0.0068(9) 4 1 d ? ? ? H15 H 0.315038 0.612087 0.0314 Uiso 0.0075 4 1 d ? ? ? H12 H 1.15293 0.751475 -0.117373 Uiso 0.0088 4 1 d ? ? ? O5w O 0.5 0.5 0.5 Uani 0.027(2) 2 0.5 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu1 Eu 0.00351(6) 0.00699(8) 0.00556(7) 0.00052(8) 0.00025(5) -0.00053(8) O171 O 0.0056(10) 0.0107(13) 0.0113(11) -0.0004(10) 0.0012(9) -0.0028(10) O3w O 0.0111(13) 0.0206(16) 0.0152(15) 0.0069(13) -0.0024(11) -0.0079(12) O182 O 0.0052(9) 0.0113(14) 0.0093(11) -0.0005(9) -0.001(8) -0.002(9) O21 O 0.0116(11) 0.0063(12) 0.0069(11) 0.0041(10) 0.0017(9) 0.0013(9) O181 O 0.0049(10) 0.0164(14) 0.0071(11) -0.0019(10) -0.0014(8) 0.0028(10) O2w O 0.0139(11) 0.0088(13) 0.0122(12) 0.0002(11) 0.0014(10) -0.003(10) O23 O 0.0097(11) 0.0069(13) 0.0085(11) 0.0008(10) 0.0004(9) 0.0021(9) O1w O 0.0142(11) 0.0157(13) 0.0064(10) 0.0032(13) -0.0002(9) -0.0021(11) N11 N 0.0062(11) 0.0069(13) 0.0066(11) -0.0003(12) 0.0015(9) 0.0021(12) N13 N 0.0054(11) 0.0078(15) 0.0068(13) 0.0004(11) 0.0007(10) -0.0014(11) C16 C 0.009(14) 0.0035(16) 0.0057(14) -0.0008(13) 0.0011(11) 0.0031(12) C18 C 0.0067(13) 0.0069(17) 0.006(14) -0.0008(13) 0.0016(11) -0.0046(12) C15 C 0.0067(10) 0.0058(11) 0.006(10) -0.0025(9) 0.0001(8) 0.0035(8) C14 C 0.0067(10) 0.0058(11) 0.006(10) -0.0025(9) 0.0001(8) 0.0035(8) O4w O 0.0214(19) 0.0293(19) 0.0147(16) -0.0037(15) 0.0006(14) -0.0015(13) O172 O 0.0102(10) 0.01(13) 0.0075(11) 0(10) -0.0007(9) -0.0017(9) C17 C 0.0098(14) 0.0031(16) 0.0074(15) 0.0004(13) 0.0033(12) 0.0019(12) C12 C 0.0079(14) 0.0103(18) 0.0075(15) 0.0013(14) -0.0003(11) -0.0008(13) C22 C 0.0036(12) 0.0099(18) 0.0065(14) -0.0014(14) -0.0009(11) 0.0009(13) O5w O 0.035(4) 0.024(3) 0.024(3) 0.006(3) 0.014(3) -0.007(2) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0 0.33333 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O5w 0 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Eu1x1 Eu1 x 1 Eu1y1 Eu1 y 1 Eu1z1 Eu1 z 1 O171x1 O171 x 1 O171y1 O171 y 1 O171z1 O171 z 1 O3wx1 O3w x 1 O3wy1 O3w y 1 O3wz1 O3w z 1 O182x1 O182 x 1 O182y1 O182 y 1 O182z1 O182 z 1 O21x1 O21 x 1 O21y1 O21 y 1 O21z1 O21 z 1 O181x1 O181 x 1 O181y1 O181 y 1 O181z1 O181 z 1 O2wx1 O2w x 1 O2wy1 O2w y 1 O2wz1 O2w z 1 O23x1 O23 x 1 O23y1 O23 y 1 O23z1 O23 z 1 O1wx1 O1w x 1 O1wy1 O1w y 1 O1wz1 O1w z 1 N11x1 N11 x 1 N11y1 N11 y 1 N11z1 N11 z 1 N13x1 N13 x 1 N13y1 N13 y 1 N13z1 N13 z 1 C16x1 C16 x 1 C16y1 C16 y 1 C16z1 C16 z 1 C18x1 C18 x 1 C18y1 C18 y 1 C18z1 C18 z 1 C15x1 C15 x 1 C15y1 C15 y 1 C15z1 C15 z 1 C14x1 C14 x 1 C14y1 C14 y 1 C14z1 C14 z 1 O4wx1 O4w x 1 O4wy1 O4w y 1 O4wz1 O4w z 1 O172x1 O172 x 1 O172y1 O172 y 1 O172z1 O172 z 1 C17x1 C17 x 1 C17y1 C17 y 1 C17z1 C17 z 1 C12x1 C12 x 1 C12y1 C12 y 1 C12z1 C12 z 1 C22x1 C22 x 1 C22y1 C22 y 1 C22z1 C22 z 1 H15x1 H15 x 1 H15y1 H15 y 1 H15z1 H15 z 1 H12x1 H12 x 1 H12y1 H12 y 1 H12z1 H12 z 1 O5wx1 O5w x 1 O5wy1 O5w y 1 O5wz1 O5w z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1x1 0.00174(4) 0.00078(4) Eu1y1 0.004361(18) -0.011746(17) Eu1z1 -0.00834(4) -0.00593(5) O171x1 0.0036(5) -0.0016(5) O171y1 -0.0009(3) -0.012(3) O171z1 -0.0061(6) -0.0011(6) O3wx1 0.0028(5) -0.0149(5) O3wy1 0.0059(3) -0.0306(3) O3wz1 -0.0072(6) 0.0295(5) O182x1 0.0028(5) 0.0008(5) O182y1 0.0062(3) -0.0068(3) O182z1 -0.0113(5) -0.008(5) O21x1 0.0074(5) 0.0065(5) O21y1 0.0097(2) -0.0079(2) O21z1 0.0037(5) -0.0044(5) O181x1 0.0006(5) -0.0001(5) O181y1 -0.0039(3) -0.0134(3) O181z1 -0.0109(6) -0.001(5) O2wx1 -0.0037(5) 0.0078(5) O2wy1 0.0061(3) -0.0109(2) O2wz1 -0.0117(5) -0.0043(6) O23x1 0.0054(5) -0.0002(5) O23y1 -0.0046(2) -0.0102(2) O23z1 -0.0054(6) -0.0045(5) O1wx1 0.0008(5) 0.0078(6) O1wy1 0.0158(2) -0.0025(3) O1wz1 -0.0068(5) -0.0081(6) N11x1 0.0036(6) 0.0021(6) N11y1 0.0019(3) -0.0098(3) N11z1 0.0012(7) -0.0033(7) N13x1 -0.0006(6) -0.0023(6) N13y1 0.0003(3) -0.009(3) N13z1 -0.0065(7) 0.0006(7) C16x1 0.002(7) 0.0014(7) C16y1 0.0014(3) -0.0082(3) C16z1 -0.0034(8) -0.0053(7) C18x1 -0.0014(7) -0.0011(7) C18y1 0.0004(4) -0.0084(3) C18z1 -0.0012(8) 0.0079(8) C15x1 0.0036(7) 0.0011(7) C15y1 0.0019(4) -0.0067(3) C15z1 -0.0044(8) -0.0078(7) C14x1 0.0009(7) 0.0015(7) C14y1 0.0009(4) -0.0072(4) C14z1 0.0008(8) -0.0061(7) O4wx1 0.0046(5) 0.063(5) O4wy1 0.009(3) -0.0204(3) O4wz1 -0.0266(6) -0.0118(5) O172x1 0.0024(5) -0.002(5) O172y1 -0.0011(3) -0.0088(2) O172z1 -0.0067(6) -0.0021(5) C17x1 0.0029(7) 0.0002(7) C17y1 -0.0006(3) -0.0102(3) C17z1 -0.0059(8) -0.0047(8) C12x1 0.0001(7) -0.0034(7) C12y1 0.0014(4) -0.0099(4) C12z1 -0.0049(8) 0.001(8) C22x1 0.0002(7) 0.0032(7) C22y1 0.0042(4) -0.0113(4) C22z1 0.0005(8) -0.0053(8) H15x1 0.0022 -0.0002 H15y1 0.0026 -0.0061 H15z1 -0.0108 -0.0082 H12x1 0.0006 -0.0016 H12y1 0.0017 -0.0114 H12z1 -0.0082 -0.0017 O5wx1 0 0.0481(7) O5wy1 0 0.0403(4) O5wz1 0 -0.0158(8) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Eu1U111 Eu1 U11 1 Eu1U221 Eu1 U22 1 Eu1U331 Eu1 U33 1 Eu1U121 Eu1 U12 1 Eu1U131 Eu1 U13 1 Eu1U231 Eu1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Eu1U111 -0.0004(2) 0.00032(17) Eu1U221 -0.00244(14) 0.00008(15) Eu1U331 -0.00088(16) 0.00041(14) Eu1U121 0.00003(10) -0.00025(12) Eu1U131 0.00004(14) -0.00034(13) Eu1U231 0.00008(10) -0.00211(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O171 ? ? 2.402(5) 2.401(5) 2.404(5) yes Eu1 O182 ? ? 2.403(5) 2.397(5) 2.412(5) yes Eu1 O2w ? ? 2.437(5) 2.43(5) 2.442(5) yes Eu1 O23 ? ? 2.44(5) 2.428(5) 2.464(5) yes Eu1 N11 ? ? 2.612(7) 2.604(7) 2.625(7) yes Eu1 N13 ? ? 2.651(6) 2.635(6) 2.665(6) yes O171 C17 ? ? 1.264(9) 1.246(9) 1.273(9) yes O182 C18 ? 4_5655 1.255(8) 1.246(8) 1.261(8) yes O21 C22 ? ? 1.256(9) 1.24(9) 1.274(8) yes O181 C18 ? ? 1.254(9) 1.241(9) 1.261(9) yes O23 C22 ? 3_7655 1.245(8) 1.23(8) 1.261(8) yes N11 C16 ? ? 1.333(9) 1.317(9) 1.349(9) yes N11 C12 ? 4_4655 1.338(9) 1.337(9) 1.341(9) yes N13 C14 ? 4_5645 1.344(9) 1.334(9) 1.354(9) yes N13 C12 ? ? 1.331(10) 1.318(10) 1.345(10) yes C16 C15 ? ? 1.392(11) 1.376(11) 1.405(11) yes C16 C17 ? ? 1.516(10) 1.499(10) 1.531(10) yes C18 C14 ? 4_5645 1.514(11) 1.504(11) 1.519(11) yes C15 C14 ? ? 1.383(10) 1.377(10) 1.386(10) yes C15 H15 ? ? 0.96(7) 0.949(7) 0.979(7) yes O172 C17 ? ? 1.249(8) 1.242(9) 1.256(8) yes C12 H12 ? ? 0.98(7) 0.971(7) 0.997(7) yes C22 C22 ? 3_7655 1.552(10) 1.521(10) 1.568(10) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O171 Eu1 O182 ? ? ? 138.88(17) 137.5(17) 140.79(17) yes O171 Eu1 O21 ? ? ? 73.02(16) 71.66(16) 74.73(17) yes O171 Eu1 O181 ? ? ? 68.62(17) 68.15(17) 69.14(17) yes O171 Eu1 O2w ? ? ? 131.51(18) 130.16(18) 132.78(18) yes O171 Eu1 O23 ? ? ? 70.24(17) 69.49(17) 71.26(17) yes O171 Eu1 O1w ? ? ? 116.84(18) 115.74(18) 118.68(18) yes O171 Eu1 N11 ? ? ? 64.04(18) 63.93(18) 64.13(18) yes O171 Eu1 N13 ? ? ? 107.98(18) 106.38(18) 109.06(18) yes O182 Eu1 O21 ? ? ? 75.72(16) 74.36(16) 77.02(16) yes O182 Eu1 O181 ? ? ? 135.85(17) 135.47(17) 136.44(17) yes O182 Eu1 O2w ? ? ? 89.25(17) 86.15(17) 91.95(17) yes O182 Eu1 O23 ? ? ? 73.33(16) 72.46(16) 74.44(16) yes O182 Eu1 O1w ? ? ? 75.37(18) 74.83(18) 76.39(18) yes O182 Eu1 N11 ? ? ? 146.78(17) 146.26(17) 147.6(17) yes O182 Eu1 N13 ? ? ? 74.45(18) 73.64(17) 75.14(18) yes O2w Eu1 O23 ? ? ? 141.12(17) 139.53(17) 142.47(17) yes O2w Eu1 O1w ? ? ? 73(17) 71.37(17) 74.16(17) yes O2w Eu1 N11 ? ? ? 76.99(18) 76.11(18) 77.79(18) yes O2w Eu1 N13 ? ? ? 73.86(18) 72.87(18) 75.73(18) yes O23 Eu1 O1w ? ? ? 131.59(17) 130.87(17) 132.42(17) yes O23 Eu1 N11 ? ? ? 134.17(17) 133.4(17) 135.33(17) yes O23 Eu1 N13 ? ? ? 68.14(17) 66.14(17) 70.4(17) yes N11 Eu1 N13 ? ? ? 127.94(18) 125.68(18) 129.73(18) yes Eu1 O171 C17 ? ? ? 121.9(4) 121.1(4) 122.4(4) yes Eu1 O182 C18 ? ? 4_5655 144.8(5) 142.8(5) 147.1(5) yes Eu1 O23 C22 ? ? 3_7655 119.1(5) 118.1(5) 119.9(5) yes Eu1 N11 C16 ? ? ? 114.1(5) 113.2(5) 115.2(5) yes Eu1 N11 C12 ? ? 4_4655 126.4(5) 125.2(5) 128(5) yes C16 N11 C12 ? ? 4_4655 117.7(7) 116.4(7) 119.1(7) yes Eu1 N13 C14 ? ? 4_5645 117.6(5) 117.2(5) 118(5) yes Eu1 N13 C12 ? ? ? 125.3(4) 124.5(4) 126.1(4) yes C14 N13 C12 4_5645 ? ? 117(6) 116.7(6) 117.5(6) yes N11 C16 C15 ? ? ? 121.5(6) 121.3(6) 121.9(6) yes N11 C16 C17 ? ? ? 116.1(7) 115.7(6) 116.8(7) yes C15 C16 C17 ? ? ? 122.3(6) 121.8(6) 122.7(6) yes O182 C18 O181 4_4645 ? ? 126.1(7) 126(7) 126.5(7) yes O182 C18 C14 4_4645 ? 4_5645 117.1(6) 115.9(6) 117.9(6) yes O181 C18 C14 ? ? 4_5645 116.7(6) 116.1(6) 117.6(6) yes C16 C15 C14 ? ? ? 116.7(6) 116(6) 117.6(6) yes C16 C15 H15 ? ? ? 121.7(7) 121.4(7) 121.9(7) yes C14 C15 H15 ? ? ? 121.6(7) 120.7(7) 122.1(7) yes N13 C14 C18 4_4655 ? 4_4655 115.2(6) 114.2(6) 115.8(6) yes N13 C14 C15 4_4655 ? ? 122(7) 121.3(7) 122.6(7) yes C18 C14 C15 4_4655 ? ? 122.7(6) 121.8(6) 123.5(6) yes O171 C17 C16 ? ? ? 116(6) 115.1(6) 116.4(6) yes O171 C17 O172 ? ? ? 126.5(7) 125(7) 127.9(7) yes C16 C17 O172 ? ? ? 117.5(7) 116.9(7) 118.5(7) yes N11 C12 N13 4_5645 ? ? 125(6) 124(6) 126(6) yes N11 C12 H12 4_5645 ? ? 116.7(7) 115.9(7) 117.8(7) yes N13 C12 H12 ? ? ? 118.2(7) 117.6(7) 119(7) yes O21 C22 O23 ? ? 3_7655 125.7(7) 124.6(7) 126.5(7) yes O21 C22 C22 ? ? 3_7655 116.9(6) 116.3(6) 117.3(6) yes O23 C22 C22 3_7655 ? 3_7655 117.4(6) 116.8(6) 118.1(6) yes _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 2.52 _refine_diff_density_min -1.23