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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-Tb 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_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'')- tetraacuaditerbium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 N2 O8 Tb, 2.33(H2O)' _chemical_formula_structural 'C7 H6 N2 O8 Tb, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 N2 O10.33 Tb' _chemical_formula_weight 447.03 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' 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' Tb -0.172 4.154 '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 9.664(4) _cell_length_b 15.844(7) _cell_length_c 7.959(1) _cell_angle_alpha 90 _cell_angle_beta 96.489(4) _cell_angle_gamma 90 _cell_volume 1210.9(4) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34207 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 30.07 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 2.462 _exptl_crystal_density_meas 2.46(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 820 _exptl_absorpt_coefficient_mu 5.9 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.39 _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 0.1 _exptl_absorpt_correction_T_max 0.519 _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 34207 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_unetI/netI 0.0332 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -9 _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 3.09 _diffrn_reflns_theta_max 30.07 _reflns_number_total 10657 _reflns_number_gt 7437 _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 10657 _refine_ls_number_parameters 322 _refine_ls_number_constraints 20 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_gt 0.0389 _refine_ls_R_factor_all 0.0488 _refine_ls_wR_factor_ref 0.0404 _refine_ls_goodness_of_fit_ref 1.6 _refine_ls_goodness_of_fit_gt 1.86 _refine_ls_shift/su_max 0.0417 _refine_ls_shift/su_mean 0.0016 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 Tb1 Tb 0.866676(12) 0.672929(8) 0.077057(16) Uani 0.00392(3) 4 1 d ? ? ? O171 O 0.70713(19) 0.57081(12) -0.0499(3) Uani 0.009(5) 4 1 d ? ? ? O3w O 0.6293(2) 0.92508(13) 0.0421(3) Uani 0.0149(6) 4 1 d ? ? ? O182 O 1.11009(19) 0.68929(12) 0.1482(3) Uani 0.0083(5) 4 1 d ? ? ? O21 O 0.9431(2) 0.53632(12) 0.1875(3) Uani 0.0082(5) 4 1 d ? ? ? O181 O 0.6874(19) 0.73879(12) -0.1198(2) Uani 0.008(5) 4 1 d ? ? ? O2w O 0.8374(2) 0.81698(12) 0.1598(3) Uani 0.0113(6) 4 1 d ? ? ? O23 O 0.97692(20) 0.59035(11) -0.1255(2) Uani 0.0072(5) 4 1 d ? ? ? O1w O 0.8989(2) 0.67722(12) 0.385(3) Uani 0.0104(5) 4 1 d ? ? ? N11 N 0.6243(2) 0.67181(14) 0.1869(3) Uani 0.0058(6) 4 1 d ? ? ? N13 N 0.9509(2) 0.76661(14) -0.1653(3) Uani 0.0064(6) 4 1 d ? ? ? C16 C 0.5264(3) 0.63222(16) 0.085(3) Uani 0.0054(7) 4 1 d ? ? ? C18 C 0.7041(3) 0.78378(16) -0.245(3) Uani 0.0056(7) 4 1 d ? ? ? C15 C 0.3856(3) 0.64137(17) 0.1033(3) Uani 0.0062(7) 4 1 d ? ? ? C14 C 0.3527(3) 0.69439(16) 0.2296(3) Uani 0.0052(7) 4 1 d ? ? ? O4w O 0.7571(3) 0.57267(15) 0.5723(3) Uani 0.0222(8) 4 1 d ? ? ? O172 O 0.4886(20) 0.55682(12) -0.1727(3) Uani 0.0091(5) 4 1 d ? ? ? C17 C 0.5771(3) 0.58143(16) -0.0584(3) Uani 0.0056(7) 4 1 d ? ? ? C12 C 1.0823(3) 0.77944(16) -0.1916(4) Uani 0.0073(7) 4 1 d ? ? ? C22 C 0.9904(2) 0.48474(16) 0.0903(3) Uani 0.0055(6) 4 1 d ? ? ? H15 H 0.315038 0.612087 0.0314 Uiso 0.0075 4 1 d ? ? ? H12 H 1.15293 0.751475 -0.117374 Uiso 0.0088 4 1 d ? ? ? O5w O 0.5 0.5 0.5 Uani 0.0221(13) 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 Tb1 Tb 0.00242(6) 0.00495(6) 0.00431(6) 0.00062(5) 0.00003(4) -0.00065(5) O171 O 0.005(8) 0.0097(9) 0.0126(10) -0.0001(7) 0.0017(8) -0.0021(8) O3w O 0.0124(10) 0.0184(10) 0.0134(12) 0.0042(8) -0.001(9) -0.0046(9) O182 O 0.0048(8) 0.0117(9) 0.008(10) -0.0006(7) -0.0012(7) -0.0031(7) O21 O 0.0114(9) 0.0072(9) 0.006(9) 0.003(7) 0.0017(8) -0.0004(7) O181 O 0.0054(8) 0.0129(9) 0.0053(9) -0.0009(7) -0.0008(7) 0.0026(8) O2w O 0.0132(10) 0.0085(9) 0.0122(11) 0.0017(7) 0.0019(9) -0.0033(8) O23 O 0.0091(9) 0.0056(8) 0.0069(9) 0.0019(7) 0.0012(8) 0.0013(7) O1w O 0.0108(9) 0.015(9) 0.0049(9) 0.0045(8) -0.0011(8) -0.0028(8) N11 N 0.0052(9) 0.0062(9) 0.006(10) -0.0007(8) -0.0001(8) 0.0002(9) N13 N 0.0047(9) 0.006(10) 0.0084(11) 0.0002(8) 0.0009(9) -0.0006(9) C16 C 0.0071(11) 0.0041(11) 0.0051(12) 0.0002(9) 0.001(9) 0.0012(9) C18 C 0.0049(10) 0.0052(11) 0.0067(12) 0.0003(9) 0.0012(9) -0.0032(10) C15 C 0.0056(11) 0.0062(11) 0.0067(13) -0.0001(9) -0.0001(10) -0.0001(10) C14 C 0.0053(11) 0.0049(11) 0.0057(12) 0.0008(8) 0.0018(9) 0.002(9) O4w O 0.025(14) 0.026(12) 0.0153(13) -0.0021(10) 0.0008(11) -0.001(10) O172 O 0.0089(9) 0.0093(9) 0.0087(9) 0.0002(7) -0.0012(8) -0.0032(8) C17 C 0.0084(11) 0.0029(11) 0.0058(12) 0.0005(9) 0.0016(10) 0.0013(9) C12 C 0.0058(11) 0.0075(12) 0.0086(13) 0.0019(9) 0.0001(10) 0.001(10) C22 C 0.0023(10) 0.0078(11) 0.0059(12) -0.0005(9) -0.0017(9) 0.0003(10) O5w O 0.025(2) 0.024(2) 0.018(2) -0.0032(17) 0.006(2) -0.007(18) 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 Tb1x1 Tb1 x 1 Tb1y1 Tb1 y 1 Tb1z1 Tb1 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 Tb1x1 0.0018(2) 0.00067(2) Tb1y1 0.004259(11) -0.011624(10) Tb1z1 -0.00854(3) -0.00594(3) O171x1 0.0038(3) -0.0018(3) O171y1 -0.00043(17) -0.01251(17) O171z1 -0.0064(4) -0.0012(4) O3wx1 0.0024(3) -0.0149(3) O3wy1 0.0063(18) -0.03028(19) O3wz1 -0.0069(4) 0.0297(4) O182x1 0.0032(3) 0.0019(3) O182y1 0.00613(17) -0.0072(17) O182z1 -0.0121(4) -0.0078(4) O21x1 0.0073(3) 0.0067(3) O21y1 0.00947(16) -0.00761(16) O21z1 0.0028(4) -0.0052(4) O181x1 0.0006(3) 0.0005(3) O181y1 -0.00407(17) -0.01354(17) O181z1 -0.0102(4) -0.0005(4) O2wx1 -0.0037(3) 0.0065(3) O2wy1 0.00632(17) -0.01134(17) O2wz1 -0.0112(4) -0.0048(4) O23x1 0.0061(3) -0.0011(3) O23y1 -0.00443(16) -0.01067(16) O23z1 -0.0057(4) -0.0045(4) O1wx1 0.0019(3) 0.0066(3) O1wy1 0.01617(17) -0.00302(17) O1wz1 -0.0067(4) -0.0086(4) N11x1 0.0029(4) 0.002(4) N11y1 0.00191(18) -0.00993(18) N11z1 0.0004(5) -0.003(5) N13x1 -0.0001(4) -0.0026(4) N13y1 -0.00006(19) -0.00967(19) N13z1 -0.0062(5) 0.0016(5) C16x1 0.0033(4) 0.001(4) C16y1 0.0015(2) -0.0081(2) C16z1 -0.0038(5) -0.0051(5) C18x1 -0.0019(4) -0.0018(4) C18y1 0.0005(2) -0.0083(2) C18z1 -0.0007(5) 0.0066(5) C15x1 0.002(4) 0.0003(4) C15y1 0.0016(2) -0.0069(2) C15z1 -0.0057(5) -0.0077(5) C14x1 0.0017(4) 0.0013(4) C14y1 0.0009(2) -0.0073(2) C14z1 0.0009(5) -0.0064(5) O4wx1 0.0054(4) 0.0626(4) O4wy1 0.0096(2) -0.021(2) O4wz1 -0.0279(5) -0.0129(5) O172x1 0.0023(3) -0.002(3) O172y1 -0.00154(16) -0.00897(17) O172z1 -0.0066(4) -0.0011(4) C17x1 0.004(4) -0.0005(4) C17y1 -0.0003(2) -0.0103(2) C17z1 -0.0061(5) -0.0029(5) C12x1 -0.0004(4) -0.0017(4) C12y1 0.0011(2) -0.0103(2) C12z1 -0.0054(6) 0.0016(5) C22x1 0.0006(4) 0.0033(4) C22y1 0.0044(2) -0.0106(2) C22z1 0.0017(5) -0.0051(5) 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 0.0517(5) O5wy1 0 0.0424(3) O5wz1 0 -0.0172(6) 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 Tb1U111 Tb1 U11 1 Tb1U221 Tb1 U22 1 Tb1U331 Tb1 U33 1 Tb1U121 Tb1 U12 1 Tb1U131 Tb1 U13 1 Tb1U231 Tb1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Tb1U111 -0.00023(11) 0.00037(9) Tb1U221 -0.00218(8) 0.00049(8) Tb1U331 -0.00105(10) 0.00027(9) Tb1U121 0.00007(6) -0.00018(6) Tb1U131 -0.00016(9) -0.00044(8) Tb1U231 0.0004(6) -0.00237(7) 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 Tb1 O171 ? ? 2.38(3) 2.375(3) 2.388(3) yes Tb1 O182 ? ? 2.371(3) 2.355(3) 2.385(3) yes Tb1 O21 ? ? 2.422(3) 2.408(3) 2.438(3) yes Tb1 O181 ? ? 2.436(3) 2.422(3) 2.459(3) yes Tb1 O2w ? ? 2.402(3) 2.394(3) 2.413(3) yes Tb1 O23 ? ? 2.416(3) 2.401(3) 2.443(3) yes Tb1 O1w ? ? 2.438(4) 2.418(4) 2.464(4) yes Tb1 N11 ? ? 2.592(4) 2.581(4) 2.609(4) yes Tb1 N13 ? ? 2.635(4) 2.62(4) 2.649(4) yes O171 C17 ? ? 1.263(6) 1.254(6) 1.271(6) yes O182 C18 ? 4_5655 1.252(6) 1.243(6) 1.262(6) yes O21 C22 ? ? 1.249(6) 1.245(6) 1.253(6) yes O181 C18 ? ? 1.256(6) 1.252(6) 1.259(6) yes O23 C22 ? 3_7655 1.256(6) 1.251(6) 1.259(6) yes N11 C16 ? ? 1.332(6) 1.327(6) 1.336(6) yes N11 C12 ? 4_4655 1.337(7) 1.334(7) 1.34(7) yes N13 C14 ? 4_5645 1.344(6) 1.337(6) 1.353(6) yes N13 C12 ? ? 1.326(7) 1.32(7) 1.333(7) yes C16 C15 ? ? 1.392(7) 1.385(7) 1.401(7) yes C16 C17 ? ? 1.522(7) 1.512(7) 1.531(7) yes C18 C14 ? 4_5645 1.513(7) 1.503(7) 1.521(7) yes C15 C14 ? ? 1.375(7) 1.371(7) 1.38(7) yes C15 H15 ? ? 1(11) 1(11) 1(11) yes O172 C17 ? ? 1.239(6) 1.237(6) 1.243(6) yes C12 H12 ? ? 1(10) 1(10) 1(11) yes C22 C22 ? 3_7655 1.548(7) 1.532(7) 1.556(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 Tb1 O182 ? ? ? 138.9(12) 137.81(12) 140.54(11) yes O171 Tb1 O21 ? ? ? 72.71(11) 71.42(11) 74.46(11) yes O171 Tb1 O181 ? ? ? 68.81(11) 68.53(11) 69.3(11) yes O171 Tb1 O2w ? ? ? 132.21(12) 131.06(12) 133.5(12) yes O171 Tb1 O23 ? ? ? 70.23(12) 69.6(12) 70.88(12) yes O171 Tb1 O1w ? ? ? 116.68(13) 115.11(13) 118.61(13) yes O171 Tb1 N11 ? ? ? 64.62(12) 64.49(13) 64.79(12) yes O171 Tb1 N13 ? ? ? 108.13(13) 106.51(13) 109.17(13) yes O182 Tb1 O21 ? ? ? 75.94(11) 74.58(11) 76.98(11) yes O182 Tb1 O181 ? ? ? 136.17(12) 135.9(12) 136.57(12) yes O182 Tb1 O2w ? ? ? 88.57(12) 85.73(12) 90.77(12) yes O182 Tb1 O23 ? ? ? 73.65(12) 72.41(12) 74.99(12) yes O182 Tb1 O1w ? ? ? 75.29(13) 74.94(13) 75.95(13) yes O182 Tb1 N11 ? ? ? 146.12(13) 145.6(13) 146.9(13) yes O182 Tb1 N13 ? ? ? 74.51(12) 73.51(12) 75.26(12) yes O21 Tb1 O181 ? ? ? 141.5(11) 140.72(11) 143.07(11) yes O21 Tb1 O2w ? ? ? 142.27(13) 140.57(13) 144.07(13) yes O21 Tb1 O23 ? ? ? 67.57(12) 67.06(12) 67.88(12) yes O21 Tb1 O1w ? ? ? 70.14(12) 69.6(12) 70.67(12) yes O21 Tb1 N11 ? ? ? 97(12) 95.77(12) 98.84(12) yes O21 Tb1 N13 ? ? ? 131.47(13) 130.6(12) 132.09(13) yes O181 Tb1 O2w ? ? ? 70.84(12) 69.04(11) 72.5(12) yes O181 Tb1 O23 ? ? ? 97.93(11) 96.95(11) 99.18(11) yes O181 Tb1 O1w ? ? ? 129.48(12) 128.87(12) 130.41(12) yes O181 Tb1 N11 ? ? ? 67.38(12) 66.22(12) 68.97(12) yes O181 Tb1 N13 ? ? ? 62.88(12) 62.46(12) 63.38(12) yes O2w Tb1 O23 ? ? ? 140.56(12) 139.26(12) 141.85(12) yes O2w Tb1 O1w ? ? ? 72.75(12) 70.99(12) 73.71(12) yes O2w Tb1 N11 ? ? ? 77.01(12) 76.33(12) 77.69(12) yes O2w Tb1 N13 ? ? ? 73.79(13) 72.91(13) 75.38(13) yes O23 Tb1 O1w ? ? ? 132.12(11) 131.38(11) 132.96(11) yes O23 Tb1 N11 ? ? ? 134.77(11) 134.09(11) 135.65(11) yes O23 Tb1 N13 ? ? ? 67.69(11) 65.76(11) 69.76(11) yes O1w Tb1 N11 ? ? ? 71.31(13) 70.98(13) 71.73(13) yes O1w Tb1 N13 ? ? ? 134.89(12) 131.84(12) 136.96(12) yes N11 Tb1 N13 ? ? ? 128.05(12) 126.01(12) 129.85(12) yes Tb1 O171 C17 ? ? ? 121.7(3) 121(3) 122.7(3) yes Tb1 O182 C18 ? ? 4_5655 145.4(3) 143.1(4) 147.4(3) yes Tb1 O21 C22 ? ? ? 118.5(3) 117.9(3) 119.3(3) yes Tb1 O181 C18 ? ? ? 127.4(3) 126(3) 128.5(3) yes Tb1 O23 C22 ? ? 3_7655 118.9(3) 117.8(3) 119.4(3) yes Tb1 N11 C16 ? ? ? 113.9(3) 112.7(3) 115(3) yes Tb1 N11 C12 ? ? 4_4655 126.9(3) 125.8(3) 128.6(3) yes C16 N11 C12 ? ? 4_4655 117.4(4) 116.5(4) 117.9(4) yes Tb1 N13 C14 ? ? 4_5645 117.4(3) 117.1(3) 118.2(3) yes Tb1 N13 C12 ? ? ? 125.6(3) 124.8(3) 126(3) yes C14 N13 C12 4_5645 ? ? 116.9(4) 116.8(4) 117(4) yes N11 C16 C15 ? ? ? 121.5(5) 121(5) 122.1(5) yes N11 C16 C17 ? ? ? 116(4) 115.8(4) 116.2(4) yes C15 C16 C17 ? ? ? 122.3(4) 121.8(4) 122.9(4) yes O182 C18 O181 4_4645 ? ? 126.3(5) 125.8(5) 126.6(5) yes O182 C18 C14 4_4645 ? 4_5645 117.3(4) 117.2(4) 117.3(4) yes O181 C18 C14 ? ? 4_5645 116.5(4) 116.1(4) 116.9(4) yes C16 C15 C14 ? ? ? 116.7(4) 116.1(4) 117.2(4) yes C16 C15 H15 ? ? ? 120(70) 120(70) 120(60) yes C14 C15 H15 ? ? ? 120(70) 120(70) 120(60) yes N13 C14 C18 4_4655 ? 4_4655 115.2(4) 114.3(4) 115.8(4) yes N13 C14 C15 4_4655 ? ? 122.1(5) 121.8(5) 122.3(5) yes C18 C14 C15 4_4655 ? ? 122.6(4) 121.9(4) 123.3(4) yes O171 C17 C16 ? ? ? 115.7(4) 115.4(4) 116(4) yes O171 C17 O172 ? ? ? 126.7(5) 126(5) 127.1(5) yes C16 C17 O172 ? ? ? 117.6(4) 116.9(4) 118.6(5) yes N11 C12 N13 4_5645 ? ? 125.3(4) 124.6(4) 126.1(4) yes N11 C12 H12 4_5645 ? ? 120(60) 120(60) 120(60) yes N13 C12 H12 ? ? ? 120(60) 120(60) 120(60) yes O21 C22 O23 ? ? 3_7655 125.7(5) 125.3(5) 126.1(5) yes O21 C22 C22 ? ? 3_7655 117.6(4) 117(4) 117.9(4) yes O23 C22 C22 3_7655 ? 3_7655 116.7(4) 116.4(4) 116.9(4) yes _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 6.47 _refine_diff_density_min -4.91