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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-Dy 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'')- tetraacuadidysprossium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 Dy N2 O8, 2.33(H2O)' _chemical_formula_structural 'C7 H6 Dy N2 O8, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 Dy N2 O10.33' _chemical_formula_weight 450.61 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' Dy -0.189 4.41 '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 9.65(4) _cell_length_b 15.845(5) _cell_length_c 7.955(3) _cell_angle_alpha 90 _cell_angle_beta 96.555(4) _cell_angle_gamma 90 _cell_volume 1208.4(1) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 23630 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 28.95 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 2.421 _exptl_crystal_density_meas 2.43(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 6.267 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.31 _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 0.159 _exptl_absorpt_correction_T_max 0.545 _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 23630 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_av_unetI/netI 0.0352 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 27.09 _reflns_number_total 8283 _reflns_number_gt 5454 _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 8283 _refine_ls_number_parameters 310 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_gt 0.0606 _refine_ls_R_factor_all 0.0737 _refine_ls_wR_factor_ref 0.0623 _refine_ls_goodness_of_fit_ref 2.29 _refine_ls_goodness_of_fit_gt 2.76 _refine_ls_shift/su_max 0.0463 _refine_ls_shift/su_mean 0.0023 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 Dy1 Dy 0.8669(2) 0.672903(14) 0.07562(3) Uani 0.00401(7) 4 1 d ? ? ? O171 O 0.7082(3) 0.5706(2) -0.0505(5) Uani 0.0087(11) 4 1 d ? ? ? O3w O 0.6297(4) 0.9254(3) 0.042(5) Uani 0.0185(13) 4 1 d ? ? ? O182 O 1.1096(4) 0.6895(2) 0.1473(5) Uani 0.0081(10) 4 1 d ? ? ? O21 O 0.9433(4) 0.5369(2) 0.1874(4) Uani 0.0082(10) 4 1 d ? ? ? O181 O 0.6876(3) 0.7383(2) -0.1207(4) Uani 0.0074(10) 4 1 d ? ? ? O2w O 0.8391(4) 0.8168(2) 0.1575(5) Uani 0.0122(12) 4 1 d ? ? ? O23 O 0.9771(3) 0.5904(2) -0.1261(4) Uani 0.0063(10) 4 1 d ? ? ? O1w O 0.8987(4) 0.6773(2) 0.383(5) Uani 0.0111(11) 4 1 d ? ? ? N11 N 0.625(4) 0.6722(2) 0.1862(5) Uani 0.005(11) 4 1 d ? ? ? N13 N 0.9517(4) 0.7659(3) -0.1665(5) Uani 0.005(12) 4 1 d ? ? ? C16 C 0.5267(5) 0.6319(3) 0.0839(6) Uani 0.0048(14) 4 1 d ? ? ? C18 C 0.7048(5) 0.7834(3) -0.2461(6) Uani 0.0042(13) 4 1 d ? ? ? C15 C 0.3858(5) 0.6411(3) 0.1023(6) Uani 0.0049(13) 4 1 d ? ? ? C14 C 0.353(5) 0.6946(3) 0.2282(6) Uani 0.0046(13) 4 1 d ? ? ? O4w O 0.7559(5) 0.5729(3) 0.5707(6) Uani 0.0269(16) 4 1 d ? ? ? O172 O 0.4892(4) 0.5565(2) -0.1734(4) Uani 0.0083(10) 4 1 d ? ? ? C17 C 0.5769(5) 0.5812(3) -0.0584(6) Uani 0.0047(14) 4 1 d ? ? ? C12 C 1.0832(5) 0.779(3) -0.1926(6) Uani 0.0059(14) 4 1 d ? ? ? C22 C 0.9904(5) 0.4849(3) 0.0898(6) Uani 0.0049(13) 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 0.025(3) 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 Dy1 Dy 0.00142(12) 0.00591(13) 0.00444(13) 0.00081(10) -0.00075(8) -0.00059(10) O171 O 0.0032(16) 0.0089(18) 0.014(2) 0.0008(15) 0.0012(15) -0.0004(15) O3w O 0.011(2) 0.028(2) 0.015(2) 0.0066(19) -0.0037(18) -0.0101(19) O182 O 0.0035(16) 0.0112(19) 0.0091(19) 0.0004(14) -0.0009(14) -0.003(14) O21 O 0.0108(18) 0.0072(18) 0.0064(18) 0.0032(15) -0.0003(15) 0.0001(14) O181 O 0.004(16) 0.0103(18) 0.0073(19) -0.002(15) -0.0019(14) 0.0036(15) O2w O 0.0122(19) 0.0105(19) 0.014(2) 0.001(16) 0.0009(16) -0.0034(15) O23 O 0.006(16) 0.0068(17) 0.0057(18) 0.0014(14) -0.0015(14) 0.0013(14) O1w O 0.0104(18) 0.019(2) 0.0031(18) 0.0049(17) -0.0015(14) -0.0054(16) N11 N 0.0025(18) 0.006(19) 0.006(2) 0.0004(17) -0.0017(16) 0.0028(17) N13 N 0.0047(19) 0.006(2) 0.005(2) 0.0007(17) 0.0001(16) -0.0018(16) C16 C 0.007(2) 0.003(2) 0.005(2) 0(2) 0.0004(19) 0.0029(19) C18 C 0.004(2) 0.003(2) 0.006(2) 0.0008(19) 0(19) -0.0029(19) C15 C 0.004(2) 0.006(2) 0.004(2) -0.001(2) -0.0022(19) 0.0015(19) C14 C 0.005(2) 0.005(2) 0.004(2) 0.0009(5) 0.0016(8) 0.0025(9) O4w O 0.032(3) 0.032(3) 0.017(3) -0.007(2) 0.002(2) -0.002(2) O172 O 0.0074(16) 0.0093(18) 0.0078(18) 0.0003(15) -0.0012(14) -0.0038(14) C17 C 0.005(2) 0.003(2) 0.007(3) 0.001(2) 0.002(19) 0.0022(19) C12 C 0.004(2) 0.008(2) 0.005(2) 0.001(2) -0.0003(19) 0.0004(19) C22 C 0.0021(10) 0.0081(2) 0.005(2) -0.0008(9) -0.0021(18) 0.0005(2) O5w O 0.027(5) 0.032(4) 0.016(4) 0.001(4) 0.01(4) -0.005(3) 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 Dy1x1 Dy1 x 1 Dy1y1 Dy1 y 1 Dy1z1 Dy1 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 Dy1x1 0.00194(4) 0.00059(5) Dy1y1 0.00394(2) -0.01015(19) Dy1z1 -0.00765(5) -0.00568(5) O171x1 0.0043(6) -0.0011(6) O171y1 0.0003(3) -0.0109(3) O171z1 -0.006(8) -0.0009(8) O3wx1 0.0016(7) -0.0142(6) O3wy1 0.006(4) -0.0277(4) O3wz1 -0.007(8) 0.0278(8) O182x1 0.0029(6) 0.0015(6) O182y1 0.0057(3) -0.0065(3) O182z1 -0.0107(7) -0.0057(7) O21x1 0.0067(6) 0.006(6) O21y1 0.008(3) -0.0074(3) O21z1 0.002(7) -0.0045(7) O181x1 -0.0002(6) 0.0004(6) O181y1 -0.0033(3) -0.012(3) O181z1 -0.0082(7) -0.0009(7) O2wx1 -0.0022(7) 0.0058(7) O2wy1 0.0057(3) -0.0098(3) O2wz1 -0.0093(8) -0.005(8) O23x1 0.0065(6) 0(6) O23y1 -0.0046(3) -0.0097(3) O23z1 -0.0049(7) -0.0034(7) O1wx1 0.0024(7) 0.0053(7) O1wy1 0.0141(3) -0.0031(3) O1wz1 -0.0054(7) -0.0086(7) N11x1 0.0031(8) 0.0026(8) N11y1 0.001(3) -0.0081(3) N11z1 0.0005(9) -0.0033(9) N13x1 -0.0009(7) -0.0033(7) N13y1 -0.0002(4) -0.0087(4) N13z1 -0.0072(9) 0.0021(8) C16x1 0.003(9) 0.0021(9) C16y1 0.0011(4) -0.0065(4) C16z1 -0.0037(10) -0.0047(10) C18x1 -0.0018(8) -0.0026(8) C18y1 0.0004(4) -0.0076(4) C18z1 -0.0007(10) 0.0063(10) C15x1 0.0035(9) 0.0018(9) C15y1 0.0016(5) -0.006(4) C15z1 -0.0037(10) -0.0072(10) C14x1 0.0016(9) 0.0017(8) C14y1 0.0007(4) -0.0065(4) C14z1 0.0006(10) -0.0052(10) O4wx1 0.0076(7) 0.0601(7) O4wy1 0.0082(4) -0.0193(4) O4wz1 -0.0259(9) -0.0119(8) O172x1 0.0019(6) -0.0025(6) O172y1 -0.0013(3) -0.0078(3) O172z1 -0.0058(7) -0.0016(7) C17x1 0.004(9) -0.0007(9) C17y1 -0.001(4) -0.009(4) C17z1 -0.0051(11) -0.0048(10) C12x1 -0.0007(9) -0.0029(9) C12y1 0.0007(4) -0.0088(4) C12z1 -0.0062(10) 0.0018(10) C22x1 0.0001(9) 0.0038(9) C22y1 0.0038(4) -0.0098(4) C22z1 0.0007(10) -0.0044(11) 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 0.0617(13) O5wy1 0 0.0547(7) O5wz1 0 -0.0219(15) 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 Dy1 O171 ? ? 2.373(6) 2.361(6) 2.38(6) yes Dy1 O182 ? ? 2.361(7) 2.349(7) 2.371(7) yes Dy1 O21 ? ? 2.415(6) 2.406(6) 2.422(6) yes Dy1 O181 ? ? 2.427(6) 2.413(6) 2.447(6) yes Dy1 O2w ? ? 2.395(6) 2.389(6) 2.404(6) yes Dy1 O23 ? ? 2.41(7) 2.388(7) 2.442(7) yes Dy1 O1w ? ? 2.431(7) 2.42(7) 2.451(7) yes Dy1 N11 ? ? 2.588(9) 2.579(9) 2.6(9) yes Dy1 N13 ? ? 2.629(8) 2.618(8) 2.648(8) yes O171 C17 ? ? 1.273(12) 1.271(12) 1.275(12) yes O182 C18 ? 4_5655 1.257(11) 1.25(11) 1.264(11) yes O21 C22 ? ? 1.255(11) 1.251(12) 1.26(12) yes O181 C18 ? ? 1.257(11) 1.244(11) 1.268(11) yes O23 C22 ? 3_7655 1.259(10) 1.252(10) 1.264(10) yes N11 C16 ? ? 1.339(12) 1.33(12) 1.345(12) yes N11 C12 ? 4_4655 1.335(12) 1.32(12) 1.345(13) yes N13 C14 ? 4_5645 1.35(11) 1.344(12) 1.355(12) yes N13 C12 ? ? 1.326(13) 1.319(13) 1.329(13) yes C16 C15 ? ? 1.392(14) 1.386(14) 1.395(14) yes C16 C17 ? ? 1.513(14) 1.493(14) 1.531(13) yes C18 C14 ? 4_5645 1.509(14) 1.497(14) 1.523(14) yes C15 C14 ? ? 1.376(13) 1.367(13) 1.386(13) yes C15 H15 ? ? 0.954(9) 0.931(9) 0.975(9) yes O172 C17 ? ? 1.237(11) 1.229(11) 1.242(11) yes C12 H12 ? ? 0.954(9) 0.942(9) 0.971(9) yes C22 C22 ? 3_7655 1.539(14) 1.514(14) 1.551(14) 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 Dy1 O182 ? ? ? 138.8(2) 137.9(2) 140.2(2) yes O171 Dy1 O21 ? ? ? 72.6(2) 71.6(2) 74.1(2) yes O171 Dy1 O181 ? ? ? 69(2) 68.7(2) 69.4(2) yes O171 Dy1 O2w ? ? ? 132.7(2) 131.7(2) 133.8(2) yes O171 Dy1 O23 ? ? ? 70.1(2) 69.5(2) 70.9(2) yes O171 Dy1 O1w ? ? ? 116.5(2) 114.9(2) 118.1(2) yes O171 Dy1 N11 ? ? ? 65(2) 64.7(2) 65.4(2) yes O171 Dy1 N13 ? ? ? 108.3(2) 107.1(2) 108.9(2) yes O182 Dy1 O21 ? ? ? 76(2) 74.9(2) 76.7(2) yes O182 Dy1 O181 ? ? ? 136.3(2) 136.2(2) 136.5(2) yes O182 Dy1 O2w ? ? ? 88.1(2) 85.8(2) 90.1(2) yes O182 Dy1 O23 ? ? ? 73.8(2) 72.8(2) 74.9(2) yes O182 Dy1 O1w ? ? ? 75.3(2) 74.9(2) 76(2) yes O182 Dy1 N11 ? ? ? 145.8(2) 145(2) 146.8(2) yes O182 Dy1 N13 ? ? ? 74.4(2) 73.9(2) 74.9(2) yes O21 Dy1 O181 ? ? ? 141.6(2) 141(2) 142.8(2) yes O21 Dy1 O2w ? ? ? 142(2) 140.6(2) 143.6(2) yes O21 Dy1 O23 ? ? ? 67.8(2) 67(2) 68.4(2) yes O21 Dy1 O1w ? ? ? 69.9(2) 69.4(2) 70.5(2) yes O21 Dy1 N11 ? ? ? 96.9(2) 95.6(2) 98.8(2) yes O21 Dy1 N13 ? ? ? 131.5(2) 130.6(2) 132(2) yes O181 Dy1 O2w ? ? ? 71(2) 69.5(2) 72.4(2) yes O181 Dy1 O23 ? ? ? 98(2) 97.2(2) 99.6(2) yes O181 Dy1 O1w ? ? ? 129.4(2) 128.9(2) 130.2(2) yes O181 Dy1 N11 ? ? ? 67.4(2) 66.3(2) 68.7(2) yes O181 Dy1 N13 ? ? ? 63.1(2) 62.6(2) 63.6(2) yes O2w Dy1 O23 ? ? ? 140.3(2) 139.1(2) 141.6(2) yes O2w Dy1 O1w ? ? ? 72.8(2) 71.3(2) 73.6(2) yes O2w Dy1 N11 ? ? ? 77.2(2) 76.7(2) 78.1(2) yes O2w Dy1 N13 ? ? ? 73.7(2) 72.7(2) 75.1(2) yes O23 Dy1 O1w ? ? ? 132.1(2) 131.2(2) 133.3(2) yes O23 Dy1 N11 ? ? ? 135(2) 134.2(2) 136.2(2) yes O23 Dy1 N13 ? ? ? 67.6(2) 65.6(2) 69.5(2) yes O1w Dy1 N11 ? ? ? 71(2) 70.6(2) 71.2(2) yes O1w Dy1 N13 ? ? ? 135(2) 132.8(2) 136.3(2) yes N11 Dy1 N13 ? ? ? 128.3(2) 126.2(2) 130(2) yes Dy1 O171 C17 ? ? ? 121.4(5) 121.1(5) 121.6(5) yes Dy1 O182 C18 ? ? 4_5655 146(6) 144.5(6) 148.2(6) yes Dy1 O21 C22 ? ? ? 118.4(6) 118(6) 119.1(6) yes Dy1 O181 C18 ? ? ? 127.1(6) 126.2(6) 128.7(6) yes Dy1 O23 C22 ? ? 3_7655 118.6(6) 117.5(6) 119.4(6) yes Dy1 N11 C16 ? ? ? 113.5(6) 112.7(6) 114.6(6) yes Dy1 N11 C12 ? ? 4_4655 127(6) 126(6) 128.1(6) yes C16 N11 C12 ? ? 4_4655 117.7(8) 117(8) 118.1(9) yes Dy1 N13 C14 ? ? 4_5645 117.3(6) 116.6(6) 118.4(6) yes Dy1 N13 C12 ? ? ? 125.9(6) 125.5(6) 126.4(6) yes C14 N13 C12 4_5645 ? ? 116.8(8) 116.1(8) 117.2(8) yes N11 C16 C15 ? ? ? 121.3(9) 120.8(8) 121.7(9) yes N11 C16 C17 ? ? ? 116.3(8) 115.4(8) 117.2(8) yes C15 C16 C17 ? ? ? 122.3(8) 120.9(8) 123.5(8) yes O182 C18 O181 4_4645 ? ? 125.7(9) 124.7(9) 127.3(9) yes O182 C18 C14 4_4645 ? 4_5645 117.4(8) 116.3(8) 118.1(8) yes O181 C18 C14 ? ? 4_5645 116.9(8) 116.4(8) 117.4(8) yes C16 C15 C14 ? ? ? 116.7(8) 116(8) 117.5(8) yes C16 C15 H15 ? ? ? 122(9) 121.5(9) 122.7(9) yes C14 C15 H15 ? ? ? 121.3(10) 120.8(9) 121.9(10) yes N13 C14 C18 4_4655 ? 4_4655 114.9(8) 113.5(8) 115.6(8) yes N13 C14 C15 4_4655 ? ? 122.3(9) 121.5(9) 123.3(9) yes C18 C14 C15 4_4655 ? ? 122.8(8) 122.4(8) 123.1(8) yes O171 C17 C16 ? ? ? 115.8(8) 114.6(8) 117(8) yes O171 C17 O172 ? ? ? 126(9) 124(9) 127.1(9) yes C16 C17 O172 ? ? ? 118.1(9) 117(8) 119(9) yes N11 C12 N13 4_5645 ? ? 125.3(8) 125(8) 125.6(8) yes N11 C12 H12 4_5645 ? ? 118(9) 117.8(9) 118.1(9) yes N13 C12 H12 ? ? ? 116.7(9) 116.3(9) 117.1(9) yes O21 C22 O23 ? ? 3_7655 125.5(9) 124.4(9) 126.2(9) yes O21 C22 C22 ? ? 3_7655 117.4(8) 116.9(7) 117.9(8) yes O23 C22 C22 3_7655 ? 3_7655 117(8) 116.5(8) 117.7(8) yes _diffrn_measured_fraction_theta_max 0.98 _diffrn_reflns_theta_full 27.09 _diffrn_measured_fraction_theta_full 0.98 _refine_diff_density_max 8.56 _refine_diff_density_min -5.42