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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_1-Gd loop_ _publ_author_name _publ_author_address 'Cepeda, Javier' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; 'Balda, Rolindes' ;Departamento de Fisica Aplicada I Escuela Superior de Ingenieros Universidad del Pais Vasco UPV/EHU E-48013 Bilbao Spain ; 'Beobide, Garikoitz' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; 'Castillo, Oscar' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; 'Fernandez, Joaquin' ;Departamento de Fisica Aplicada I Escuela Superior de Ingenieros Universidad del Pais Vasco UPV/EHU E-48013 Bilbao Spain ; 'Luque, Antonio' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; 'Perez-Yanez, Sonia ' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; 'Roman, Pascual' ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo. 644 E-48080 Bilbao Spain ; _publ_section_title ;Synthetic Control to Achieve Lanthanide(III)/Pyrimidine-4,6-dicarboxylate Compounds by Preventing Oxalate Formation: Structural, Magnetic, and Luminescent Properties ; _journal_name_full 'Inorganic Chemistry' _journal_volume 51 _journal_page_first 7875 _journal_page_last 7888 _journal_year 2012 _journal_paper_doi https://doi.org/10.1021/ic3009392 _audit_creation_method 'Jana2006 Version : 03/05/2011' _publ_contact_author_name 'Castillo, Oscar' _publ_contact_author_address ;Departamento de Quimica Inorganica Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU 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-{[tris(mu-pyrimidine-4,6-dicarboxylato)-k2N,O:k2N',O')- hexaacuadigadolinium(III)]tridecahydrate} ; _chemical_formula_moiety 'C18 H30 Gd2 N6 O18, 13(H2 O)' _chemical_formula_structural 'C18 H30 Gd2 N6 O18, 13(H2 O)' _chemical_formula_sum 'C18 H56 Gd2 N6 O31' _chemical_formula_weight 1167.2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 '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' Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 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/c(0\b0)s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 22.577(6) _cell_length_b 11.905(2) _cell_length_c 14.423(6) _cell_angle_alpha 90 _cell_angle_beta 91.35(3) _cell_angle_gamma 90 _cell_volume 3875.4(2) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 208344 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 30.89 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.907(3) 1 0 0 0 1 0 0 0 1 2 0.093(3) -1.0108 0.0015 0.0092 -0.0033 -0.9988 -0.0092 0.011 0.0004 1.0067 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.333333 0 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_2_2 3 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0.167 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2 _exptl_crystal_density_meas 2.01(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 3.506 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.645 _exptl_absorpt_correction_T_max 0.77 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'Enhance (Mo) x-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_measurement_method \w _diffrn_reflns_number 208344 _diffrn_reflns_av_R_equivalents 0.1101 _diffrn_reflns_av_unetI/netI 0.0779 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 30.89 _reflns_number_total 35580 _reflns_number_gt 17899 _reflns_threshold_expression I>3\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution 'Sir92 (Altomare et al., 1993)' _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 35580 _refine_ls_number_parameters 863 _refine_ls_number_constraints 78 _refine_ls_R_factor_all 0.1504 _refine_ls_R_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.1206 _refine_ls_wR_factor_gt 0.1091 _refine_ls_goodness_of_fit_ref 2.13 _refine_ls_goodness_of_fit_gt 2.73 _refine_ls_shift/su_max 0.0264 _refine_ls_shift/su_mean 0.0019 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 Gd1 Gd 0.58719(14) -0.03987(3) 0.74742(2) Uani 0.00899(9) 4 1 d ? ? ? Gd2 Gd 0.913345(14) -0.03954(3) 0.74575(2) Uani 0.00875(9) 4 1 d ? ? ? N11 N 0.4985(2) 0.0882(4) 0.8062(4) Uani 0.0109(15) 4 1 d ? ? ? C12 C 0.4848(3) 0.1916(5) 0.7752(4) Uani 0.0119(18) 4 1 d ? ? ? H12 H 0.506688 0.220762 0.724362 Uiso 0.0143 4 1 d ? ? ? N13 N 0.4426(2) 0.2567(4) 0.8106(4) Uani 0.0113(15) 4 1 d ? ? ? C14 C 0.4121(3) 0.2156(5) 0.8819(4) Uani 0.0101(17) 4 1 d ? ? ? C15 C 0.4207(3) 0.1078(5) 0.9156(4) Uani 0.0117(18) 4 1 d ? ? ? H15 H 0.397198 0.077183 0.963985 Uiso 0.0141 4 1 d ? ? ? C16 C 0.4656(3) 0.0465(5) 0.8751(4) Uani 0.0105(17) 4 1 d ? ? ? C17 C 0.4821(3) -0.0722(5) 0.9058(5) Uani 0.0124(18) 4 1 d ? ? ? O171 O 0.52345(19) -0.1189(4) 0.8593(3) Uani 0.0123(13) 4 1 d ? ? ? O172 O 0.4582(2) -0.1124(4) 0.9749(3) Uani 0.0128(13) 4 1 d ? ? ? C18 C 0.368(3) 0.2945(6) 0.9255(5) Uani 0.019(2) 4 1 d ? ? ? O181 O 0.3659(2) 0.3935(4) 0.8899(3) Uani 0.0156(14) 4 1 d ? ? ? O182 O 0.3388(2) 0.263(4) 0.9926(4) Uani 0.0283(18) 4 1 d ? ? ? N21 N 0.698(2) 0.0441(4) 0.7294(4) Uani 0.0106(15) 4 1 d ? ? ? C22 C 0.7515(3) -0.003(5) 0.7425(4) Uani 0.0106(17) 4 1 d ? ? ? H22 H 0.752355 -0.078884 0.764888 Uiso 0.0127 4 1 d ? ? ? N23 N 0.8024(2) 0.0447(4) 0.7278(4) Uani 0.0121(15) 4 1 d ? ? ? C24 C 0.8017(3) 0.1514(5) 0.6996(4) Uani 0.0121(18) 4 1 d ? ? ? C25 C 0.7495(3) 0.2111(5) 0.6873(4) Uani 0.0146(19) 4 1 d ? ? ? H25 H 0.749545 0.288977 0.670264 Uiso 0.0175 4 1 d ? ? ? C26 C 0.6972(3) 0.1534(5) 0.7005(4) Uani 0.0116(18) 4 1 d ? ? ? C27 C 0.6384(3) 0.2055(5) 0.685(5) Uani 0.0127(18) 4 1 d ? ? ? O271 O 0.5955(19) 0.1386(4) 0.6823(3) Uani 0.0146(14) 4 1 d ? ? ? O272 O 0.6353(2) 0.3093(4) 0.6757(4) Uani 0.0236(16) 4 1 d ? ? ? C28 C 0.8617(3) 0.2057(5) 0.6824(5) Uani 0.0139(19) 4 1 d ? ? ? O281 O 0.90522(19) 0.1388(4) 0.6792(3) Uani 0.0142(14) 4 1 d ? ? ? O282 O 0.8639(2) 0.3097(4) 0.6725(4) Uani 0.0216(16) 4 1 d ? ? ? N31 N 0.943(2) -0.2424(4) 0.6867(4) Uani 0.0105(15) 4 1 d ? ? ? C32 C 0.9858(3) -0.3085(5) 0.7241(5) Uani 0.0141(19) 4 1 d ? ? ? H32 H 1.00872 -0.279638 0.775572 Uiso 0.017 4 1 d ? ? ? N33 N 0.9985(2) -0.4123(4) 0.6937(4) Uani 0.0127(16) 4 1 d ? ? ? C34 C 0.9657(3) -0.4529(5) 0.624(4) Uani 0.0101(17) 4 1 d ? ? ? C35 C 0.9218(3) -0.3911(5) 0.5806(5) Uani 0.015(19) 4 1 d ? ? ? H35 H 0.898362 -0.420443 0.52977 Uiso 0.018 4 1 d ? ? ? C36 C 0.9135(3) -0.2833(5) 0.6151(5) Uani 0.0128(18) 4 1 d ? ? ? C37 C 0.8716(3) -0.2008(6) 0.5678(5) Uani 0.017(2) 4 1 d ? ? ? O371 O 0.8682(2) -0.1044(4) 0.6056(3) Uani 0.0177(14) 4 1 d ? ? ? O372 O 0.8456(2) -0.2332(4) 0.4981(4) Uani 0.0266(17) 4 1 d ? ? ? C38 C 0.983(3) -0.5735(5) 0.5936(5) Uani 0.013(18) 4 1 d ? ? ? O381 O 1.0228(19) -0.6197(4) 0.6413(3) Uani 0.0112(13) 4 1 d ? ? ? O382 O 0.958(2) -0.6128(4) 0.5251(3) Uani 0.0128(13) 4 1 d ? ? ? O1w O 0.6529(2) -0.172(4) 0.8225(3) Uani 0.0162(14) 4 1 d ? ? ? O2w O 0.6184(2) 0.0553(4) 0.8883(3) Uani 0.0151(14) 4 1 d ? ? ? O3w O 0.5064(2) -0.0255(4) 0.636(3) Uani 0.0194(15) 4 1 d ? ? ? O4w O 0.8824(2) 0.056(4) 0.8858(3) Uani 0.0169(14) 4 1 d ? ? ? O5w O 0.9967(2) -0.0273(4) 0.6369(3) Uani 0.0165(14) 4 1 d ? ? ? O6w O 0.8482(2) -0.1731(4) 0.8197(3) Uani 0.0161(14) 4 1 d ? ? ? O7w O 0.6964(4) -0.3685(6) 0.753(7) Uani 0.081(2) 4 1 d ? ? ? O8w O 0.7874(4) 0.1105(9) 0.9755(7) Uani 0.114(3) 4 1 d ? ? ? O8w' O 0.7026(4) 0.1204(9) 0.984(7) Uani 0.114(3) 4 1 d ? ? ? O9w O 0.4744(3) -0.1607(4) 0.4963(4) Uani 0.0293(18) 4 1 d ? ? ? O10w O 0.387(3) -0.0254(5) 0.696(5) Uani 0.043(2) 4 1 d ? ? ? O11w O 0.3545(3) -0.0741(4) 0.5193(4) Uani 0.0323(19) 4 1 d ? ? ? O12w O 1.1493(3) -0.075(5) 0.5238(4) Uani 0.0339(19) 4 1 d ? ? ? O13w O 0.7505(2) -0.3939(4) 0.9381(4) Uani 0.033(19) 4 1 d ? ? ? O14w O 0.8073(4) -0.3614(6) 0.7455(7) Uani 0.081(2) 4 1 d ? ? ? O15w O 0.9774(3) -0.8402(4) 0.505(4) Uani 0.0267(17) 4 1 d ? ? ? O16w O 0.8871(2) 0.4739(4) 0.7999(4) Uani 0.0267(18) 4 1 d ? ? ? O17w O 1.2487(4) -0.1713(9) 0.5758(7) Uani 0.115(5) 4 1 d ? ? ? O18w O 0.7578(4) -0.3976(6) 0.5862(7) Uani 0.081(2) 4 1 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 Gd1 Gd 0.01192(17) 0.00347(14) 0.01163(16) 0.0001(12) 0.00157(11) -0.00028(11) Gd2 Gd 0.01136(16) 0.00372(14) 0.01106(16) -0.00036(12) -0.00237(11) 0.00003(11) N11 N 0.015(3) 0.001(2) 0.017(3) 0(2) 0.001(2) 0(2) C12 C 0.015(3) 0.003(3) 0.017(3) 0.004(3) 0.002(3) -0.001(2) N13 N 0.013(3) 0.008(2) 0.013(3) 0.002(2) 0(2) 0(2) C14 C 0.009(3) 0.006(3) 0.015(3) 0.001(2) 0.002(2) 0.002(2) C15 C 0.014(3) 0.008(3) 0.014(3) 0.001(3) 0.003(3) 0(2) C16 C 0.009(3) 0.006(3) 0.017(3) 0.004(2) -0.003(2) -0.001(2) C17 C 0.016(3) 0.005(3) 0.016(3) -0.004(3) -0.001(3) -0.001(2) O171 O 0.012(2) 0.007(2) 0.018(2) 0.0002(19) 0.0031(18) 0.0009(18) O172 O 0.015(2) 0.007(2) 0.016(2) -0.0004(19) 0.002(19) 0.001(18) C18 C 0.022(4) 0.009(3) 0.026(4) 0.007(3) 0.003(3) 0.001(3) O181 O 0.018(2) 0.003(2) 0.027(3) 0.0019(19) 0.008(2) 0.005(19) O182 O 0.034(3) 0.012(2) 0.039(3) 0.009(2) 0.026(3) 0.011(2) N21 N 0.008(3) 0.006(2) 0.018(3) -0.002(2) -0.001(2) 0(2) C22 C 0.01(3) 0.007(3) 0.015(3) 0.007(3) 0(2) 0.003(2) N23 N 0.013(3) 0.008(2) 0.016(3) -0.002(2) 0(2) -0.001(2) C24 C 0.017(3) 0.003(3) 0.016(3) -0.002(3) -0.006(3) 0(2) C25 C 0.013(3) 0.008(3) 0.023(4) -0.004(3) -0.002(3) 0.003(3) C26 C 0.007(3) 0.009(3) 0.018(3) -0.001(2) -0.004(2) 0(2) C27 C 0.013(3) 0.003(3) 0.022(3) 0(3) 0.001(3) 0(2) O271 O 0.006(2) 0.01(2) 0.028(3) -0.0002(19) 0.0019(19) 0.004(2) O272 O 0.017(3) 0.006(2) 0.047(4) 0.002(2) -0.009(2) 0.003(2) C28 C 0.01(3) 0.01(3) 0.022(4) -0.003(3) 0(3) 0.002(3) O281 O 0.01(2) 0.007(2) 0.026(3) -0.0031(19) -0.0022(19) 0.0045(19) O282 O 0.017(3) 0.011(2) 0.037(3) -0.003(2) 0.004(2) 0.003(2) N31 N 0.013(3) 0.004(2) 0.015(3) -0.002(2) -0.001(2) 0.003(2) C32 C 0.012(3) 0.012(3) 0.018(3) -0.003(3) -0.003(3) -0.001(3) N33 N 0.012(3) 0.006(2) 0.02(3) 0(2) -0.001(2) -0.003(2) C34 C 0.008(3) 0.006(3) 0.017(3) 0.002(2) -0.002(2) 0.001(2) C35 C 0.014(3) 0.011(3) 0.02(4) 0.001(3) -0.009(3) -0.004(3) C36 C 0.013(3) 0.011(3) 0.014(3) 0(3) -0.004(3) -0.002(3) C37 C 0.012(3) 0.012(3) 0.027(4) 0.005(3) -0.007(3) -0.007(3) O371 O 0.023(3) 0.007(2) 0.022(3) 0.003(2) -0.011(2) -0.006(2) O372 O 0.032(3) 0.021(3) 0.026(3) 0.01(3) -0.02(2) -0.01(2) C38 C 0.016(3) 0.007(3) 0.016(3) -0.002(3) 0.002(3) 0.003(2) O381 O 0.012(2) 0.007(2) 0.015(2) 0.0044(19) -0.0049(18) 0.0017(18) O382 O 0.019(2) 0.006(2) 0.013(2) -0.001(2) -0.0007(19) -0.0016(18) O1w O 0.014(2) 0.011(2) 0.023(3) -0.002(2) 0(2) 0.005(2) O2w O 0.021(3) 0.012(2) 0.013(2) -0.003(2) -0.0009(19) -0.005(18) O3w O 0.023(3) 0.007(2) 0.028(3) 0.001(2) -0.008(2) -0.006(2) O4w O 0.019(3) 0.013(2) 0.019(3) 0.004(2) -0.002(2) -0.0004(19) O5w O 0.015(2) 0.01(2) 0.024(3) -0.001(2) 0.008(2) -0.001(2) O6w O 0.017(2) 0.01(2) 0.021(3) -0.001(2) -0.004(2) 0.002(2) O7w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3) O8w O 0.082(5) 0.132(7) 0.127(6) -0.011(5) 0.006(4) -0.05(5) O8w' O 0.082(5) 0.132(7) 0.127(6) -0.011(5) 0.006(4) -0.05(5) O9w O 0.057(4) 0.01(2) 0.021(3) 0(3) -0.008(3) -0.001(2) O10w O 0.03(3) 0.043(4) 0.054(4) -0.01(3) 0.002(3) -0.001(3) O11w O 0.047(4) 0.018(3) 0.032(3) -0.004(3) 0.005(3) 0.003(3) O12w O 0.048(4) 0.024(3) 0.029(3) 0.004(3) -0.003(3) 0.002(3) O13w O 0.017(3) 0.027(3) 0.055(4) 0.004(3) -0.005(3) -0.02(3) O14w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3) O15w O 0.047(4) 0.007(2) 0.027(3) 0.001(2) 0.012(3) -0.001(2) O16w O 0.022(3) 0.02(3) 0.039(4) -0.002(2) -0.002(2) 0.002(2) O17w O 0.065(6) 0.143(9) 0.137(9) -0.031(7) -0.005(6) 0.076(8) O18w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 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 Gd1x1 Gd1 x 1 Gd1y1 Gd1 y 1 Gd1z1 Gd1 z 1 Gd2x1 Gd2 x 1 Gd2y1 Gd2 y 1 Gd2z1 Gd2 z 1 N11x1 N11 x 1 N11y1 N11 y 1 N11z1 N11 z 1 C12x1 C12 x 1 C12y1 C12 y 1 C12z1 C12 z 1 N13x1 N13 x 1 N13y1 N13 y 1 N13z1 N13 z 1 C14x1 C14 x 1 C14y1 C14 y 1 C14z1 C14 z 1 C15x1 C15 x 1 C15y1 C15 y 1 C15z1 C15 z 1 C16x1 C16 x 1 C16y1 C16 y 1 C16z1 C16 z 1 C17x1 C17 x 1 C17y1 C17 y 1 C17z1 C17 z 1 O171x1 O171 x 1 O171y1 O171 y 1 O171z1 O171 z 1 O172x1 O172 x 1 O172y1 O172 y 1 O172z1 O172 z 1 C18x1 C18 x 1 C18y1 C18 y 1 C18z1 C18 z 1 O181x1 O181 x 1 O181y1 O181 y 1 O181z1 O181 z 1 O182x1 O182 x 1 O182y1 O182 y 1 O182z1 O182 z 1 N21x1 N21 x 1 N21y1 N21 y 1 N21z1 N21 z 1 C22x1 C22 x 1 C22y1 C22 y 1 C22z1 C22 z 1 N23x1 N23 x 1 N23y1 N23 y 1 N23z1 N23 z 1 C24x1 C24 x 1 C24y1 C24 y 1 C24z1 C24 z 1 C25x1 C25 x 1 C25y1 C25 y 1 C25z1 C25 z 1 C26x1 C26 x 1 C26y1 C26 y 1 C26z1 C26 z 1 C27x1 C27 x 1 C27y1 C27 y 1 C27z1 C27 z 1 O271x1 O271 x 1 O271y1 O271 y 1 O271z1 O271 z 1 O272x1 O272 x 1 O272y1 O272 y 1 O272z1 O272 z 1 C28x1 C28 x 1 C28y1 C28 y 1 C28z1 C28 z 1 O281x1 O281 x 1 O281y1 O281 y 1 O281z1 O281 z 1 O282x1 O282 x 1 O282y1 O282 y 1 O282z1 O282 z 1 N31x1 N31 x 1 N31y1 N31 y 1 N31z1 N31 z 1 C32x1 C32 x 1 C32y1 C32 y 1 C32z1 C32 z 1 N33x1 N33 x 1 N33y1 N33 y 1 N33z1 N33 z 1 C34x1 C34 x 1 C34y1 C34 y 1 C34z1 C34 z 1 C35x1 C35 x 1 C35y1 C35 y 1 C35z1 C35 z 1 C36x1 C36 x 1 C36y1 C36 y 1 C36z1 C36 z 1 C37x1 C37 x 1 C37y1 C37 y 1 C37z1 C37 z 1 O371x1 O371 x 1 O371y1 O371 y 1 O371z1 O371 z 1 O372x1 O372 x 1 O372y1 O372 y 1 O372z1 O372 z 1 C38x1 C38 x 1 C38y1 C38 y 1 C38z1 C38 z 1 O381x1 O381 x 1 O381y1 O381 y 1 O381z1 O381 z 1 O382x1 O382 x 1 O382y1 O382 y 1 O382z1 O382 z 1 O1wx1 O1w x 1 O1wy1 O1w y 1 O1wz1 O1w z 1 O2wx1 O2w x 1 O2wy1 O2w y 1 O2wz1 O2w z 1 O3wx1 O3w x 1 O3wy1 O3w y 1 O3wz1 O3w z 1 O4wx1 O4w x 1 O4wy1 O4w y 1 O4wz1 O4w z 1 O5wx1 O5w x 1 O5wy1 O5w y 1 O5wz1 O5w z 1 O6wx1 O6w x 1 O6wy1 O6w y 1 O6wz1 O6w z 1 O7wx1 O7w x 1 O7wy1 O7w y 1 O7wz1 O7w z 1 O8wx1 O8w x 1 O8wy1 O8w y 1 O8wz1 O8w z 1 O8w'x1 O8w' x 1 O8w'y1 O8w' y 1 O8w'z1 O8w' z 1 O9wx1 O9w x 1 O9wy1 O9w y 1 O9wz1 O9w z 1 O10wx1 O10w x 1 O10wy1 O10w y 1 O10wz1 O10w z 1 O11wx1 O11w x 1 O11wy1 O11w y 1 O11wz1 O11w z 1 O12wx1 O12w x 1 O12wy1 O12w y 1 O12wz1 O12w z 1 O13wx1 O13w x 1 O13wy1 O13w y 1 O13wz1 O13w z 1 O14wx1 O14w x 1 O14wy1 O14w y 1 O14wz1 O14w z 1 O15wx1 O15w x 1 O15wy1 O15w y 1 O15wz1 O15w z 1 O16wx1 O16w x 1 O16wy1 O16w y 1 O16wz1 O16w z 1 O17wx1 O17w x 1 O17wy1 O17w y 1 O17wz1 O17w z 1 O18wx1 O18w x 1 O18wy1 O18w y 1 O18wz1 O18w z 1 H12x1 H12 x 1 H12y1 H12 y 1 H12z1 H12 z 1 H15x1 H15 x 1 H15y1 H15 y 1 H15z1 H15 z 1 H22x1 H22 x 1 H22y1 H22 y 1 H22z1 H22 z 1 H25x1 H25 x 1 H25y1 H25 y 1 H25z1 H25 z 1 H32x1 H32 x 1 H32y1 H32 y 1 H32z1 H32 z 1 H35x1 H35 x 1 H35y1 H35 y 1 H35z1 H35 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gd1x1 -0.00372(2) 0.005511(19) Gd1y1 -0.00464(4) -0.0019(4) Gd1z1 -0.00258(3) 0.0055(3) Gd2x1 -0.001741(19) 0.006898(19) Gd2y1 0.0036(4) 0.00122(4) Gd2z1 0.00096(3) -0.00517(3) N11x1 -0.0015(3) 0.0052(3) N11y1 0.0031(6) -0.0036(6) N11z1 0.0031(5) 0.0054(5) C12x1 -0.0013(4) 0.0068(4) C12y1 0.0058(7) -0.0011(7) C12z1 0.0024(6) 0.0045(6) N13x1 -0.001(3) 0.006(3) N13y1 0.0052(6) 0(6) N13z1 -0.0006(5) 0.0078(5) C14x1 -0.0031(4) 0.0102(4) C14y1 0.0029(8) 0.006(7) C14z1 -0.0005(6) 0.0127(6) C15x1 -0.0014(4) 0.0099(4) C15y1 0.0071(7) 0.0056(7) C15z1 0.0015(6) 0.0135(6) C16x1 -0.0013(4) 0.0076(4) C16y1 0.0045(7) 0(8) C16z1 0.0019(7) 0.0084(6) C17x1 -0.0011(4) 0.0072(4) C17y1 -0.0007(8) -0.001(8) C17z1 0.0021(7) 0.0064(7) O171x1 -0.0037(3) 0.0065(3) O171y1 -0.0015(5) -0.0024(5) O171z1 -0.001(4) 0.0065(4) O172x1 -0.0018(3) 0.0078(3) O172y1 -0.0025(5) -0.0003(5) O172z1 -0.0006(4) 0.0064(4) C18x1 -0.0047(4) 0.0106(4) C18y1 -0.0008(8) 0.0081(8) C18z1 -0.0057(7) 0.0142(7) O181x1 -0.0086(3) 0.0072(3) O181y1 -0.0025(5) 0.0038(5) O181z1 -0.0116(5) 0.0065(5) O182x1 -0.0044(3) 0.0153(3) O182y1 -0.0019(6) 0.0129(6) O182z1 -0.0055(5) 0.0202(5) N21x1 -0.0029(3) 0.0065(3) N21y1 -0.005(6) -0.0026(6) N21z1 -0.0023(5) 0.0026(5) C22x1 -0.002(4) 0.0068(4) C22y1 0.0015(8) -0.0012(8) C22z1 -0.0015(6) -0.0008(6) N23x1 -0.0038(3) 0.006(3) N23y1 0.0015(6) 0.0007(7) N23z1 -0.0008(5) -0.001(5) C24x1 -0.0055(4) 0.0035(4) C24y1 0.0003(7) 0.0036(7) C24z1 -0.0012(6) -0.0012(7) C25x1 -0.0068(4) 0.0017(4) C25y1 -0.0022(8) -0.0021(8) C25z1 -0.0026(7) 0.0007(7) C26x1 -0.0039(4) 0.0038(4) C26y1 -0.0025(8) -0.0036(8) C26z1 -0.0025(7) 0.0029(7) C27x1 -0.0062(4) 0.0021(4) C27y1 -0.0059(8) -0.0054(8) C27z1 -0.003(7) 0.0032(7) O271x1 -0.0045(3) 0.0048(3) O271y1 -0.0073(5) -0.0056(5) O271z1 -0.0091(5) 0.0025(5) O272x1 -0.0079(3) 0.0004(3) O272y1 -0.0047(6) -0.0032(6) O272z1 0.0012(5) 0.0082(5) C28x1 -0.0055(4) 0.0035(4) C28y1 0.0025(8) 0.0006(8) C28z1 -0.0037(7) -0.0036(7) O281x1 -0.0045(3) 0.0042(3) O281y1 0.0048(5) 0.0073(5) O281z1 0.0035(5) 0(5) O282x1 -0.0068(3) 0(3) O282y1 -0.0009(6) 0.0025(6) O282z1 -0.0078(5) -0.0082(5) N31x1 -0.0012(3) 0.0075(3) N31y1 0.0019(6) 0.0058(6) N31z1 -0.0006(5) -0.0076(5) C32x1 -0.0008(4) 0.0079(4) C32y1 0.0027(8) -0.0011(8) C32z1 -0.0016(7) -0.0037(7) N33x1 -0.0022(3) 0.0079(3) N33y1 0.0016(6) 0.002(6) N33z1 -0.0008(6) -0.0061(5) C34x1 -0.0019(4) 0.0088(4) C34y1 -0.0003(7) 0.0023(8) C34z1 -0.003(7) -0.0072(6) C35x1 -0.0011(4) 0.0083(4) C35y1 0.0009(8) 0.0028(8) C35z1 -0.0021(7) -0.0071(7) C36x1 -0.0003(4) 0.0086(4) C36y1 -0.001(8) 0.0023(8) C36z1 -0.0012(6) -0.0098(6) C37x1 -0.0017(4) 0.0097(4) C37y1 0.0046(8) 0.006(8) C37z1 -0.001(7) -0.0119(7) O371x1 -0.0034(3) 0.0072(3) O371y1 0.0042(5) 0.0046(5) O371z1 0.0016(5) -0.0074(5) O372x1 -0.0024(3) 0.0145(3) O372y1 0.0069(6) 0.0118(6) O372z1 -0.0011(5) -0.0172(5) C38x1 -0.0007(4) 0.0082(4) C38y1 0(8) -0.0012(8) C38z1 -0.0032(7) -0.0056(7) O381x1 -0.0019(3) 0.0077(3) O381y1 -0.0031(5) 0.0022(5) O381z1 0.0018(4) -0.0061(4) O382x1 0.0004(3) 0.0071(3) O382y1 -0.0008(5) -0.0017(5) O382z1 -0.0016(4) -0.0066(4) O1wx1 -0.0008(3) 0.0063(3) O1wy1 -0.008(5) 0.0033(5) O1wz1 -0.0076(5) 0.007(5) O2wx1 -0.0008(3) 0.006(3) O2wy1 -0.0061(5) 0.0004(5) O2wz1 -0.0073(4) 0.0038(4) O3wx1 -0.0106(3) 0.0046(3) O3wy1 -0.0065(5) -0.0027(5) O3wz1 0.0052(5) 0.0049(5) O4wx1 -0.0032(3) 0.0073(3) O4wy1 0.0018(6) 0.002(6) O4wz1 -0.0003(5) -0.0038(5) O5wx1 -0.0051(3) 0.0056(3) O5wy1 -0.0009(6) 0.0083(5) O5wz1 0.0001(5) -0.0083(5) O6wx1 0.001(3) 0.0092(3) O6wy1 0.0066(5) -0.0008(5) O6wz1 0.0035(5) -0.0084(5) O7wx1 0.0058(5) 0.0111(5) O7wy1 -0.0131(9) -0.0104(9) O7wz1 0.0021(9) 0.0376(9) O8wx1 -0.014(6) 0.0187(6) O8wy1 0.0269(13) -0.0079(13) O8wz1 -0.0436(10) 0.0407(10) O8w'x1 -0.0042(6) 0.008(8) O8w'y1 -0.1006(13) 0.0088(13) O8w'z1 0.071(10) -0.003(10) O9wx1 0.0038(4) 0.0007(4) O9wy1 -0.0038(6) 0.0012(6) O9wz1 -0.0033(5) 0.0089(5) O10wx1 -0.0013(4) 0.0032(4) O10wy1 0.001(8) 0.0073(8) O10wz1 0.0082(6) 0.0075(6) O11wx1 0.0034(4) 0.0059(4) O11wy1 -0.0145(6) 0.0027(6) O11wz1 0.0071(5) 0.0048(5) O12wx1 0.0067(4) 0.0137(4) O12wy1 0.0009(7) -0.0005(7) O12wz1 -0.0024(5) -0.0095(5) O13wx1 0.0057(3) 0.0052(3) O13wy1 0.0119(7) -0.0015(7) O13wz1 -0.0106(6) -0.0021(6) O14wx1 -0.0068(5) 0.0085(5) O14wy1 0.0005(9) 0.0139(9) O14wz1 0.0133(9) -0.036(9) O15wx1 0.0042(3) -0.0013(3) O15wy1 -0.0026(6) 0.0033(6) O15wz1 0.0037(5) -0.008(5) O16wx1 -0.0002(3) 0.0052(3) O16wy1 0.0022(6) 0.0083(6) O16wz1 -0.0062(5) -0.0159(5) O17wx1 -0.0031(5) 0.0038(5) O17wy1 -0.0063(13) 0.0222(13) O17wz1 -0.013(10) 0.0051(10) O18wx1 -0.0132(5) 0.0017(5) O18wy1 -0.0309(9) 0.0364(9) O18wz1 0.0014(9) 0.0102(9) H12x1 -0.0006 0.0069 H12y1 0.006 -0.0009 H12z1 0.0034 0.0048 H15x1 -0.0004 0.0117 H15y1 0.0089 0.008 H15z1 0.0034 0.0166 H22x1 0.0004 0.0075 H22y1 0.0017 -0.0026 H22z1 -0.0009 -0.0034 H25x1 -0.0075 -0.0013 H25y1 -0.0022 -0.0026 H25z1 -0.0037 -0.0004 H32x1 0.0005 0.0065 H32y1 0.0038 -0.0047 H32z1 -0.0035 -0.0009 H35x1 -0.0012 0.0079 H35y1 0.0022 0.002 H35z1 -0.0023 -0.0061 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 Gd1U111 Gd1 U11 1 Gd1U122 Gd1 U22 1 Gd1U133 Gd1 U33 1 Gd1U112 Gd1 U12 1 Gd1U113 Gd1 U13 1 Gd1U123 Gd1 U23 1 Gd2U111 Gd2 U11 1 Gd2U122 Gd2 U22 1 Gd2U133 Gd2 U33 1 Gd2U112 Gd2 U12 1 Gd2U113 Gd2 U13 1 Gd2U123 Gd2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Gd1U111 -0.0021(2) 0.0009(2) Gd1U122 0.0004(2) 0.0007(2) Gd1U133 -0.0039(3) 0.0024(2) Gd1U112 0.00175(17) 0.00077(17) Gd1U113 -0.00416(19) 0.00172(16) Gd1U123 0.00066(16) 0.00045(17) Gd2U111 0.002(2) -0.0002(2) Gd2U122 0.0004(2) -0.0003(2) Gd2U133 -0.0005(2) 0.0023(2) Gd2U112 -0.00232(17) -0.00016(18) Gd2U113 0.00003(18) -0.00272(17) Gd2U123 0.00143(16) 0.00091(17) 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 Gd1 N13 ? 2_6465 2.644(9) 2.64(9) 2.647(9) ? Gd1 O171 ? ? 2.381(8) 2.375(8) 2.388(8) ? Gd1 O181 ? 2_6465 2.407(8) 2.386(8) 2.436(8) ? Gd1 O271 ? ? 2.333(8) 2.32(8) 2.347(8) ? Gd1 O1w ? ? 2.404(8) 2.388(8) 2.426(8) ? Gd1 O2w ? ? 2.418(8) 2.389(8) 2.448(8) ? Gd1 O3w ? ? 2.412(8) 2.381(8) 2.445(8) ? Gd2 O281 ? ? 2.336(8) 2.311(8) 2.369(8) ? Gd2 N31 ? ? 2.653(9) 2.625(9) 2.705(9) ? Gd2 N33 ? 2_7565 2.635(9) 2.621(9) 2.66(9) ? Gd2 O371 ? ? 2.372(8) 2.365(8) 2.383(8) ? Gd2 O381 ? 2_7565 2.352(7) 2.34(7) 2.362(7) ? N11 C12 ? ? 1.344(14) 1.326(14) 1.362(14) ? N11 C16 ? ? 1.35(14) 1.332(14) 1.372(15) ? C12 N13 ? ? 1.338(14) 1.291(14) 1.366(14) ? C12 H12 ? ? 0.96 0.96 0.96 ? N13 C14 ? ? 1.348(14) 1.324(14) 1.39(14) ? C14 C15 ? ? 1.384(15) 1.359(15) 1.422(15) ? C14 C18 ? ? 1.517(16) 1.479(16) 1.543(16) ? C15 C16 ? ? 1.391(15) 1.379(15) 1.415(15) ? C15 H15 ? ? 0.96 0.96 0.96 ? C16 C17 ? ? 1.525(15) 1.486(15) 1.547(15) ? C17 O171 ? ? 1.289(14) 1.269(14) 1.309(14) ? C17 O172 ? ? 1.241(14) 1.225(14) 1.256(14) ? C18 O181 ? ? 1.29(14) 1.28(14) 1.305(14) ? C18 O182 ? ? 1.245(16) 1.242(16) 1.249(16) ? N21 C22 ? ? 1.342(14) 1.319(14) 1.37(14) ? N21 C26 ? ? 1.367(14) 1.351(14) 1.383(14) ? C22 N23 ? ? 1.305(14) 1.291(14) 1.33(14) ? C22 H22 ? ? 0.96 0.96 0.96 ? N23 C24 ? ? 1.334(14) 1.309(14) 1.361(14) ? C24 C25 ? ? 1.385(16) 1.369(16) 1.399(16) ? C24 C28 ? ? 1.529(16) 1.501(16) 1.55(16) ? C25 C26 ? ? 1.382(15) 1.351(15) 1.433(15) ? C25 H25 ? ? 0.96 0.96 0.96 ? C26 C27 ? ? 1.478(16) 1.454(16) 1.495(16) ? C27 O271 ? ? 1.256(13) 1.229(13) 1.281(13) ? C27 O272 ? ? 1.248(14) 1.228(14) 1.279(14) ? C28 O281 ? ? 1.27(14) 1.21(14) 1.304(14) ? C28 O282 ? ? 1.25(14) 1.214(14) 1.275(14) ? N31 C32 ? ? 1.351(14) 1.282(14) 1.4(14) ? N31 C36 ? ? 1.31(14) 1.281(14) 1.333(14) ? C32 N33 ? ? 1.346(15) 1.327(15) 1.376(15) ? C32 H32 ? ? 0.96 0.96 0.96 ? N33 C34 ? ? 1.325(14) 1.308(14) 1.356(14) ? C34 C35 ? ? 1.374(15) 1.355(15) 1.391(15) ? C34 C38 ? ? 1.555(16) 1.536(16) 1.588(16) ? C35 C36 ? ? 1.392(16) 1.36(16) 1.416(16) ? C35 H35 ? ? 0.96 0.96 0.96 ? C36 C37 ? ? 1.516(16) 1.476(16) 1.575(16) ? C37 O371 ? ? 1.275(14) 1.266(14) 1.288(14) ? C37 O372 ? ? 1.219(15) 1.211(15) 1.233(15) ? C38 O381 ? ? 1.249(14) 1.208(14) 1.283(14) ? C38 O382 ? ? 1.219(14) 1.189(14) 1.252(14) ? 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 N13 Gd1 O171 2_6465 ? ? 72.5(3) 71.2(3) 73.5(3) ? N13 Gd1 O181 2_6465 ? 2_6465 63.4(3) 63.2(3) 63.6(3) ? N13 Gd1 O271 2_6465 ? ? 136.8(3) 135.5(3) 139(3) ? N13 Gd1 O1w 2_6465 ? ? 72.1(3) 71.1(3) 73.6(3) ? N13 Gd1 O2w 2_6465 ? ? 139.6(3) 138.8(3) 140.5(3) ? N13 Gd1 O3w 2_6465 ? ? 70.9(3) 70.5(3) 71.3(3) ? O171 Gd1 O181 ? ? 2_6465 135.4(3) 133.1(3) 136.6(3) ? O171 Gd1 O271 ? ? ? 133.5(3) 132.8(3) 134.4(3) ? O171 Gd1 O1w ? ? ? 79.2(3) 76.7(3) 80.9(3) ? O171 Gd1 O2w ? ? ? 77.6(3) 76.1(3) 79(3) ? O171 Gd1 O3w ? ? ? 91.2(3) 88.7(3) 95.9(3) ? O181 Gd1 O271 2_6465 ? ? 85.8(3) 83(3) 91.1(3) ? O181 Gd1 O1w 2_6465 ? ? 82.9(3) 80.5(3) 84.2(3) ? O181 Gd1 O2w 2_6465 ? ? 136.2(3) 135.4(3) 136.8(3) ? O181 Gd1 O3w 2_6465 ? ? 79.4(3) 79(3) 80.1(3) ? O271 Gd1 O1w ? ? ? 136.2(3) 135.2(3) 137(3) ? O271 Gd1 O2w ? ? ? 83.5(3) 82(3) 85(3) ? O271 Gd1 O3w ? ? ? 74.6(3) 73.1(3) 75.8(3) ? O1w Gd1 O2w ? ? ? 76.3(3) 75.1(3) 77.2(3) ? O1w Gd1 O3w ? ? ? 142.9(3) 141.8(3) 144.7(3) ? O2w Gd1 O3w ? ? ? 136.8(3) 136.3(3) 137.3(3) ? O281 Gd2 N31 ? ? ? 135.5(3) 133.3(3) 137.6(3) ? O281 Gd2 N33 ? ? 2_7565 70.5(3) 69.9(3) 71.1(3) ? O281 Gd2 O371 ? ? ? 85.3(3) 84.2(3) 85.8(3) ? O281 Gd2 O381 ? ? 2_7565 133.9(3) 133.8(3) 134(3) ? N31 Gd2 N33 ? ? 2_7565 115.8(3) 114.8(3) 116.3(3) ? N31 Gd2 O371 ? ? ? 62.4(3) 61.9(3) 62.9(3) ? N31 Gd2 O381 ? ? 2_7565 72.4(3) 71.9(3) 72.7(3) ? N33 Gd2 O371 2_7565 ? ? 140.9(3) 140.2(3) 142(3) ? N33 Gd2 O381 2_7565 ? 2_7565 63.7(3) 63.6(3) 64(3) ? O371 Gd2 O381 ? ? 2_7565 134.6(3) 133.8(3) 135.4(3) ? C12 N11 C16 ? ? ? 117.1(9) 116.4(9) 118.2(9) ? N11 C12 N13 ? ? ? 124.4(10) 121.2(10) 126.6(10) ? N11 C12 H12 ? ? ? 117.788 116.693 119.392 ? N13 C12 H12 ? ? ? 117.788 116.692 119.392 ? Gd1 N13 C12 2_6565 ? ? 126(7) 124.2(7) 127.9(7) ? Gd1 N13 C14 2_6565 ? ? 116.3(7) 116(7) 116.8(7) ? C12 N13 C14 ? ? ? 117.5(9) 115.9(9) 119.5(9) ? N13 C14 C15 ? ? ? 122.3(10) 122.1(10) 122.5(10) ? N13 C14 C18 ? ? ? 116.5(10) 115.8(9) 117.6(10) ? C15 C14 C18 ? ? ? 121.1(10) 120.2(10) 121.8(10) ? C14 C15 C16 ? ? ? 115.9(10) 115.4(10) 116.5(10) ? C14 C15 H15 ? ? ? 122.06 121.727 122.282 ? C16 C15 H15 ? ? ? 122.06 121.726 122.283 ? N11 C16 C15 ? ? ? 122.5(10) 122.2(10) 122.7(10) ? N11 C16 C17 ? ? ? 114.8(9) 113.9(9) 115.3(9) ? C15 C16 C17 ? ? ? 122.7(10) 122.1(10) 123.4(10) ? C16 C17 O171 ? ? ? 115.1(10) 113.8(9) 116.3(10) ? C16 C17 O172 ? ? ? 118.9(10) 118.4(10) 119.3(10) ? O171 C17 O172 ? ? ? 125.8(10) 124.6(10) 126.9(10) ? Gd1 O171 C17 ? ? ? 129.7(7) 128.2(7) 131.3(7) ? C14 C18 O181 ? ? ? 114.8(10) 113.3(10) 115.7(10) ? C14 C18 O182 ? ? ? 120.1(10) 119.2(10) 120.7(10) ? O181 C18 O182 ? ? ? 125(11) 123.4(11) 126(11) ? Gd1 O181 C18 2_6565 ? ? 128(7) 125.3(8) 129.6(8) ? C22 N21 C26 ? ? ? 116.5(9) 114.5(9) 119.1(9) ? N21 C22 N23 ? ? ? 126.1(10) 123.8(10) 127.5(11) ? N21 C22 H22 ? ? ? 116.935 116.262 118.116 ? N23 C22 H22 ? ? ? 116.934 116.261 118.115 ? C22 N23 C24 ? ? ? 117.3(10) 117(10) 117.7(10) ? N23 C24 C25 ? ? ? 122.2(10) 120.4(10) 123.6(10) ? N23 C24 C28 ? ? ? 116.6(10) 114.1(9) 118.8(10) ? C25 C24 C28 ? ? ? 121.2(10) 118.8(10) 125.4(10) ? C24 C25 C26 ? ? ? 117(10) 116.3(10) 118.5(11) ? C24 C25 H25 ? ? ? 121.492 120.774 121.872 ? C26 C25 H25 ? ? ? 121.49 120.77 121.871 ? N21 C26 C25 ? ? ? 120.7(10) 119.2(10) 121.9(10) ? N21 C26 C27 ? ? ? 116.8(9) 114.3(9) 119.1(10) ? C25 C26 C27 ? ? ? 122.5(10) 121.7(10) 123.8(10) ? C26 C27 O271 ? ? ? 115.4(10) 113.8(9) 117.3(10) ? C26 C27 O272 ? ? ? 118.7(10) 117.2(10) 120.5(10) ? O271 C27 O272 ? ? ? 125.9(10) 124.1(10) 127.7(11) ? Gd1 O271 C27 ? ? ? 129.2(7) 127.5(7) 130.1(7) ? C24 C28 O281 ? ? ? 115.5(10) 112.6(9) 119.4(10) ? C24 C28 O282 ? ? ? 118.4(10) 115.1(10) 120.6(10) ? O281 C28 O282 ? ? ? 126(10) 125.4(11) 126.8(11) ? Gd2 O281 C28 ? ? ? 127.4(7) 125.3(7) 129(7) ? Gd2 N31 C32 ? ? ? 125.8(7) 125.4(7) 126.6(7) ? Gd2 N31 C36 ? ? ? 117.6(7) 115.1(7) 120.7(7) ? C32 N31 C36 ? ? ? 116.5(9) 113.8(9) 119.4(10) ? N31 C32 N33 ? ? ? 124(10) 122.9(10) 124.9(10) ? N31 C32 H32 ? ? ? 117.981 117.548 118.541 ? N33 C32 H32 ? ? ? 117.982 117.551 118.544 ? Gd2 N33 C32 2_7465 ? ? 125.8(7) 124.5(7) 126.6(7) ? Gd2 N33 C34 2_7465 ? ? 116.5(7) 115.3(7) 117.8(7) ? C32 N33 C34 ? ? ? 117.6(9) 115.4(9) 120(9) ? N33 C34 C35 ? ? ? 122.3(10) 120.7(10) 123.4(10) ? N33 C34 C38 ? ? ? 114.3(9) 113.5(9) 115.1(9) ? C35 C34 C38 ? ? ? 123.3(10) 122.8(10) 124.1(10) ? C34 C35 C36 ? ? ? 115.7(10) 114.8(10) 116.8(10) ? C34 C35 H35 ? ? ? 122.159 121.599 122.578 ? C36 C35 H35 ? ? ? 122.159 121.598 122.579 ? N31 C36 C35 ? ? ? 123.6(10) 121.9(10) 127(10) ? N31 C36 C37 ? ? ? 114.6(10) 110.8(9) 117.2(10) ? C35 C36 C37 ? ? ? 121.7(10) 120.8(10) 122.1(10) ? C36 C37 O371 ? ? ? 115.6(10) 114.7(10) 116.1(10) ? C36 C37 O372 ? ? ? 116.9(11) 116.4(10) 117.4(10) ? O371 C37 O372 ? ? ? 127.5(11) 126.5(11) 128.3(11) ? Gd2 O371 C37 ? ? ? 129(7) 128.6(7) 129.6(7) ? C34 C38 O381 ? ? ? 115.7(10) 114.5(10) 117.1(10) ? C34 C38 O382 ? ? ? 118(10) 117.4(9) 118.8(10) ? O381 C38 O382 ? ? ? 126.2(11) 125(11) 127.9(11) ? Gd2 O381 C38 2_7465 ? ? 128.7(7) 127.2(7) 130.5(7) ? _diffrn_measured_fraction_theta_max 0.96 _diffrn_reflns_theta_full 30.75 _diffrn_measured_fraction_theta_full 0.98 _refine_diff_density_max 7.16 _refine_diff_density_min -5.46