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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-Gd 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'')- tetraacuadigadolinium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 Gd N2 O8, 2.33(H2O)' _chemical_formula_structural 'C7 H6 Gd N2 O8, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 Gd N2 O10.33' _chemical_formula_weight 445.36 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' Gd -0.165 3.904 '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 9.693(1) _cell_length_b 15.869(1) _cell_length_c 7.955(1) _cell_angle_alpha 90 _cell_angle_beta 96.356(6) _cell_angle_gamma 90 _cell_volume 1216.1(4) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 36161 _cell_measurement_theta_min 2.87 _cell_measurement_theta_max 30.1 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 2.377 _exptl_crystal_density_meas 2.38(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 5.513 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.37 _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 0.435 _exptl_absorpt_correction_T_max 0.818 _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 36161 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_unetI/netI 0.045 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _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 30.1 _reflns_number_total 10732 _reflns_number_gt 6832 _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 10732 _refine_ls_number_parameters 322 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_gt 0.0417 _refine_ls_R_factor_all 0.0552 _refine_ls_wR_factor_ref 0.043 _refine_ls_goodness_of_fit_ref 1.47 _refine_ls_goodness_of_fit_gt 1.8 _refine_ls_shift/su_max 0.0407 _refine_ls_shift/su_mean 0.0017 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 0.866108(14) 0.673077(9) 0.078551(17) Uani 0.00509(4) 4 1 d ? ? ? O171 O 0.7058(2) 0.57072(13) -0.0483(3) Uani 0.0096(6) 4 1 d ? ? ? O3w O 0.6283(3) 0.92543(16) 0.0416(3) Uani 0.0171(7) 4 1 d ? ? ? O182 O 1.1105(2) 0.68917(13) 0.1491(3) Uani 0.009(6) 4 1 d ? ? ? O21 O 0.9435(2) 0.53583(13) 0.188(3) Uani 0.009(6) 4 1 d ? ? ? O181 O 0.687(2) 0.739(14) -0.1192(3) Uani 0.0091(6) 4 1 d ? ? ? O2w O 0.8355(2) 0.81792(13) 0.1616(3) Uani 0.0124(6) 4 1 d ? ? ? O23 O 0.9764(2) 0.59018(13) -0.1251(2) Uani 0.0083(6) 4 1 d ? ? ? O1w O 0.8981(2) 0.67667(15) 0.3874(3) Uani 0.0126(6) 4 1 d ? ? ? N11 N 0.623(2) 0.6715(16) 0.1884(3) Uani 0.0065(6) 4 1 d ? ? ? N13 N 0.95(2) 0.7669(16) -0.1639(3) Uani 0.0065(6) 4 1 d ? ? ? C16 C 0.5255(3) 0.63183(18) 0.0861(3) Uani 0.006(7) 4 1 d ? ? ? C18 C 0.7042(3) 0.784(19) -0.2438(3) Uani 0.0064(7) 4 1 d ? ? ? C15 C 0.3848(3) 0.64113(20) 0.1039(3) Uani 0.0076(8) 4 1 d ? ? ? C14 C 0.3522(3) 0.69396(18) 0.2304(3) Uani 0.0061(7) 4 1 d ? ? ? O4w O 0.7565(3) 0.57183(17) 0.5723(3) Uani 0.0244(9) 4 1 d ? ? ? O172 O 0.4884(2) 0.55714(13) -0.1719(3) Uani 0.0102(6) 4 1 d ? ? ? C17 C 0.5764(3) 0.58148(18) -0.057(3) Uani 0.006(7) 4 1 d ? ? ? C12 C 1.0813(3) 0.7799(19) -0.1902(3) Uani 0.007(7) 4 1 d ? ? ? C22 C 0.9907(3) 0.48451(19) 0.0901(3) Uani 0.0058(7) 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 0.0269(16) 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 Gd1 Gd 0.00257(6) 0.00763(7) 0.00524(6) 0.0006(6) 0.00117(5) -0.00047(6) O171 O 0.0051(10) 0.0106(11) 0.0135(10) -0.0001(8) 0.0031(9) -0.0025(9) O3w O 0.0132(12) 0.0234(13) 0.0142(11) 0.0062(10) -0.0014(10) -0.0073(11) O182 O 0.0045(9) 0.0138(12) 0.0089(9) -0.0004(8) 0.0011(8) -0.0009(8) O21 O 0.0107(10) 0.0095(11) 0.0073(9) 0.0036(8) 0.0032(8) 0(8) O181 O 0.0049(9) 0.0148(11) 0.0077(9) -0.0006(8) 0.0015(8) 0.0028(9) O2w O 0.0134(11) 0.0098(11) 0.014(10) 0.0016(9) 0.002(9) -0.0034(9) O23 O 0.0085(10) 0.0104(11) 0.0064(9) 0.0011(8) 0.002(8) 0.0015(8) O1w O 0.0128(11) 0.0187(12) 0.0061(9) 0.0049(10) 0.0002(8) -0.0043(10) N11 N 0.0049(10) 0.0082(11) 0.0065(10) -0.001(10) 0.0011(9) 0.0014(10) N13 N 0.0047(11) 0.0074(12) 0.0076(10) 0.0002(9) 0.0013(9) -0.0014(9) C16 C 0.0066(12) 0.0064(14) 0.0051(11) -0.0003(10) 0.002(10) 0.0007(11) C18 C 0.0052(12) 0.0079(14) 0.0066(12) 0.0004(10) 0.0023(10) -0.0033(11) C15 C 0.0056(13) 0.0088(13) 0.0082(13) -0.0004(11) 0.0003(11) 0.0012(11) C14 C 0.0047(12) 0.008(14) 0.0061(11) 0.0005(10) 0.0026(10) 0.0037(10) O4w O 0.0246(17) 0.0305(15) 0.0181(13) -0.003(12) 0.002(13) -0.0015(12) O172 O 0.009(10) 0.0114(11) 0.0099(9) 0.0011(8) -0.0001(8) -0.002(8) C17 C 0.007(13) 0.0044(13) 0.007(12) 0.0005(10) 0.0032(11) 0.0019(11) C12 C 0.0043(12) 0.0102(14) 0.0068(12) 0.0003(11) 0.0012(10) 0.0002(11) C22 C 0.0023(11) 0.0092(14) 0.0057(11) -0.0006(10) -0.0001(10) -0.0002(11) O5w O 0.028(3) 0.03(3) 0.024(2) 0(2) 0.009(2) -0.009(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 Gd1x1 Gd1 x 1 Gd1y1 Gd1 y 1 Gd1z1 Gd1 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 Gd1x1 0.00169(3) 0.00058(3) Gd1y1 0.004213(13) -0.011524(13) Gd1z1 -0.00837(3) -0.00577(3) O171x1 0.0033(4) -0.0015(4) O171y1 -0.0003(2) -0.0119(2) O171z1 -0.0069(4) -0.0009(4) O3wx1 0.0027(4) -0.0144(4) O3wy1 0.0058(2) -0.0298(2) O3wz1 -0.0066(4) 0.0284(4) O182x1 0.0034(4) 0.0018(4) O182y1 0.0065(2) -0.0069(2) O182z1 -0.0115(4) -0.0072(4) O21x1 0.0068(4) 0.0067(4) O21y1 0.00922(20) -0.00752(20) O21z1 0.0026(4) -0.0044(4) O181x1 0.0011(4) 0.0009(4) O181y1 -0.004(2) -0.0132(2) O181z1 -0.0099(4) -0.0005(4) O2wx1 -0.0033(4) 0.007(4) O2wy1 0.0061(2) -0.01099(19) O2wz1 -0.0109(4) -0.0052(4) O23x1 0.0063(4) -0.001(4) O23y1 -0.0043(2) -0.01053(19) O23z1 -0.0056(4) -0.0039(4) O1wx1 0.0025(4) 0.0067(4) O1wy1 0.0162(2) -0.003(2) O1wz1 -0.0063(4) -0.008(4) N11x1 0.003(5) 0.0023(5) N11y1 0.0019(2) -0.0098(2) N11z1 0.0007(5) -0.0036(5) N13x1 -0.0002(4) -0.0021(4) N13y1 0.0001(2) -0.0095(2) N13z1 -0.0066(5) 0.0011(5) C16x1 0.0028(5) 0.0012(5) C16y1 0.0011(3) -0.0082(3) C16z1 -0.003(5) -0.0056(6) C18x1 -0.0017(5) -0.0012(5) C18y1 0.0008(3) -0.0081(3) C18z1 -0.0005(6) 0.0072(6) C15x1 0.0028(5) 0.0006(5) C15y1 0.0014(3) -0.0069(3) C15z1 -0.0048(6) -0.0081(6) C14x1 0.0011(5) 0.0015(5) C14y1 0.0006(3) -0.007(3) C14z1 0.0007(5) -0.0058(5) O4wx1 0.0057(4) 0.0623(4) O4wy1 0.0097(2) -0.0204(2) O4wz1 -0.0278(5) -0.0123(5) O172x1 0.0018(4) -0.0024(4) O172y1 -0.0016(2) -0.0087(2) O172z1 -0.0061(4) -0.0012(4) C17x1 0.0032(5) -0.001(5) C17y1 -0.0004(3) -0.0102(3) C17z1 -0.0061(6) -0.0027(6) C12x1 -0.0011(5) -0.0022(5) C12y1 0.0013(3) -0.0101(3) C12z1 -0.0052(6) 0.0012(6) C22x1 0.0003(5) 0.003(5) C22y1 0.0042(3) -0.011(3) C22z1 0.0018(6) -0.0055(6) 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 0.0508(6) O5wy1 0 0.0414(4) O5wz1 0 -0.0155(7) 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 Gd1U221 Gd1 U22 1 Gd1U331 Gd1 U33 1 Gd1U121 Gd1 U12 1 Gd1U131 Gd1 U13 1 Gd1U231 Gd1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Gd1U111 -0.00045(14) 0.00026(12) Gd1U221 -0.00227(10) 0.0004(11) Gd1U331 -0.00056(10) 0.00034(9) Gd1U121 -0.00003(7) 0.00005(8) Gd1U131 -0.00022(11) -0.00028(9) Gd1U231 -0.00011(8) -0.00203(9) 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 O171 ? ? 2.393(4) 2.391(4) 2.395(4) yes Gd1 O182 ? ? 2.387(4) 2.37(4) 2.405(4) yes Gd1 N11 ? ? 2.604(5) 2.594(5) 2.617(5) yes Gd1 N13 ? ? 2.636(5) 2.624(5) 2.642(5) yes O171 C17 ? ? 1.261(7) 1.258(7) 1.262(7) yes O182 C18 ? 4_5655 1.254(6) 1.245(6) 1.263(6) yes O21 C22 ? ? 1.25(7) 1.237(7) 1.256(7) yes O181 C18 ? ? 1.253(7) 1.245(7) 1.26(7) yes O23 C22 ? 3_7655 1.252(6) 1.244(6) 1.26(6) yes N11 C16 ? ? 1.335(7) 1.328(7) 1.34(7) yes N11 C12 ? 4_4655 1.334(7) 1.328(7) 1.337(7) yes N13 C14 ? 4_5645 1.348(7) 1.346(7) 1.351(7) yes N13 C12 ? ? 1.329(8) 1.325(8) 1.335(8) yes C16 C15 ? ? 1.395(8) 1.39(8) 1.401(8) yes C16 C17 ? ? 1.517(8) 1.515(8) 1.52(8) yes C18 C14 ? 4_5645 1.513(8) 1.505(8) 1.517(8) yes C15 C14 ? ? 1.374(8) 1.361(8) 1.381(8) yes C15 H15 ? ? 0.958(5) 0.953(5) 0.965(5) yes O172 C17 ? ? 1.241(6) 1.239(6) 1.244(6) yes C12 H12 ? ? 0.966(5) 0.958(5) 0.973(5) yes C22 C22 ? 3_7655 1.546(7) 1.532(7) 1.552(7) 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 Gd1 O182 ? ? ? 138.85(13) 137.53(13) 140.46(13) yes O171 Gd1 O21 ? ? ? 72.75(13) 71.24(13) 74.55(13) yes O171 Gd1 O181 ? ? ? 68.74(12) 68.47(12) 69.24(12) yes O171 Gd1 O2w ? ? ? 131.82(14) 130.66(14) 133.05(14) yes O171 Gd1 O23 ? ? ? 70.35(14) 69.61(14) 71.04(14) yes O171 Gd1 O1w ? ? ? 116.38(14) 114.71(14) 118.52(14) yes O171 Gd1 N11 ? ? ? 64.22(14) 64.14(14) 64.28(14) yes O171 Gd1 N13 ? ? ? 108.26(14) 106.8(14) 109.14(14) yes O182 Gd1 O21 ? ? ? 75.7(13) 74.57(13) 76.54(13) yes O182 Gd1 O181 ? ? ? 136.13(13) 135.83(13) 136.71(13) yes O182 Gd1 O2w ? ? ? 89.01(13) 86.26(13) 91.49(13) yes O182 Gd1 O23 ? ? ? 73.5(13) 72.41(13) 74.76(13) yes O182 Gd1 O1w ? ? ? 75.46(14) 74.92(14) 76.24(14) yes O182 Gd1 N11 ? ? ? 146.49(14) 146.09(14) 147.3(14) yes O182 Gd1 N13 ? ? ? 74.51(13) 73.54(13) 75.23(13) yes N11 Gd1 N13 ? ? ? 127.95(14) 125.93(14) 129.68(14) yes Gd1 O171 C17 ? ? ? 121.8(3) 121.2(3) 122.4(3) yes Gd1 O182 C18 ? ? 4_5655 145.2(4) 143.1(4) 147.1(4) yes Gd1 N11 C16 ? ? ? 113.9(4) 113(4) 114.9(4) yes Gd1 N11 C12 ? ? 4_4655 126.6(4) 125.6(4) 128(4) yes C16 N11 C12 ? ? 4_4655 117.7(5) 116.9(5) 118.1(5) yes Gd1 N13 C14 ? ? 4_5645 117.7(4) 117.4(4) 118.2(4) yes Gd1 N13 C12 ? ? ? 125.6(3) 124.9(3) 125.9(3) yes C14 N13 C12 4_5645 ? ? 116.7(5) 116.5(5) 116.9(5) yes N11 C16 C15 ? ? ? 121.5(5) 121(5) 122(5) yes N11 C16 C17 ? ? ? 116(5) 115.6(5) 116.5(5) yes C15 C16 C17 ? ? ? 122.3(5) 121.9(5) 123.1(5) yes O182 C18 O181 4_4645 ? ? 126.1(5) 125.5(5) 126.5(5) yes O182 C18 C14 4_4645 ? 4_5645 117.1(5) 116.4(5) 117.7(5) yes O181 C18 C14 ? ? 4_5645 116.8(5) 115.9(5) 117.3(5) yes C16 C15 C14 ? ? ? 116.5(5) 116.1(5) 116.9(5) yes C16 C15 H15 ? ? ? 121.4(5) 121(5) 121.9(5) yes C14 C15 H15 ? ? ? 122.1(6) 121.7(6) 122.5(6) yes N13 C14 C18 4_4655 ? 4_4655 114.9(5) 113.8(5) 115.6(5) yes N13 C14 C15 4_4655 ? ? 122.4(5) 122.3(5) 122.6(5) yes C18 C14 C15 4_4655 ? ? 122.6(5) 121.8(5) 123.7(5) yes O171 C17 C16 ? ? ? 115.8(5) 115.3(5) 116(5) yes O171 C17 O172 ? ? ? 126.6(5) 125.8(5) 127.2(5) yes C16 C17 O172 ? ? ? 117.6(5) 117(5) 118.3(5) yes N11 C12 N13 4_5645 ? ? 125.2(5) 124.7(5) 125.7(5) yes N11 C12 H12 4_5645 ? ? 116.8(6) 116.5(6) 116.9(5) yes N13 C12 H12 ? ? ? 118(5) 117.5(5) 118.3(5) yes O21 C22 O23 ? ? 3_7655 125.6(5) 125.1(5) 126(5) yes O21 C22 C22 ? ? 3_7655 117.4(5) 117(5) 117.7(5) yes O23 C22 C22 3_7655 ? 3_7655 117(5) 116.4(5) 117.4(5) yes _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.1 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 4.61 _refine_diff_density_min -1.51