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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-Er 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'')- tetraacuadierbium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 Er N2 O8, 2.33(H2O)' _chemical_formula_structural 'C7 H6 Er N2 O8, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 Er N2 O10.33' _chemical_formula_weight 455.37 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' Er -0.259 4.958 '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 9.5926(3) _cell_length_b 15.7938(4) _cell_length_c 7.923(3) _cell_angle_alpha 90 _cell_angle_beta 96.759(3) _cell_angle_gamma 90 _cell_volume 1192.02(7) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 38236 _cell_measurement_theta_min 2.72 _cell_measurement_theta_max 30.08 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 2.481 _exptl_crystal_density_meas 2.48(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 7.102 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.34 _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 0.233 _exptl_absorpt_correction_T_max 0.647 _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 38236 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_unetI/netI 0.0238 _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 2.72 _diffrn_reflns_theta_max 30.08 _reflns_number_total 10510 _reflns_number_gt 7495 _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 10510 _refine_ls_number_parameters 310 _refine_ls_R_factor_gt 0.069 _refine_ls_wR_factor_gt 0.0772 _refine_ls_R_factor_all 0.0879 _refine_ls_wR_factor_ref 0.079 _refine_ls_goodness_of_fit_ref 3.33 _refine_ls_goodness_of_fit_gt 3.88 _refine_ls_shift/su_max 0.0468 _refine_ls_shift/su_mean 0.0041 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 Er1 Er 0.86722(2) 0.672596(13) 0.07183(3) Uani 0.00484(7) 4 1 d ? ? ? O171 O 0.7099(4) 0.5705(2) -0.0527(5) Uani 0.0094(10) 4 1 d ? ? ? O3w O 0.6297(5) 0.9249(3) 0.0412(5) Uani 0.0213(13) 4 1 d ? ? ? O182 O 1.1088(4) 0.6896(2) 0.1449(5) Uani 0.0084(10) 4 1 d ? ? ? O21 O 0.9435(4) 0.5377(2) 0.1867(5) Uani 0.0097(10) 4 1 d ? ? ? O181 O 0.6872(4) 0.7367(2) -0.1242(4) Uani 0.0081(10) 4 1 d ? ? ? O2w O 0.8413(4) 0.8159(2) 0.1498(5) Uani 0.0114(11) 4 1 d ? ? ? O23 O 0.9776(4) 0.5901(2) -0.1278(4) Uani 0.007(9) 4 1 d ? ? ? O1w O 0.8987(4) 0.6787(2) 0.3774(5) Uani 0.013(11) 4 1 d ? ? ? N11 N 0.6264(5) 0.6733(2) 0.1827(5) Uani 0.0054(11) 4 1 d ? ? ? N13 N 0.9521(4) 0.7645(3) -0.1696(5) Uani 0.0064(11) 4 1 d ? ? ? C16 C 0.5274(5) 0.6322(3) 0.0813(6) Uani 0.005(12) 4 1 d ? ? ? C18 C 0.7037(5) 0.7826(3) -0.2494(6) Uani 0.0064(12) 4 1 d ? ? ? C15 C 0.3858(5) 0.6409(3) 0.1001(6) Uani 0.0061(12) 4 1 d ? ? ? C14 C 0.3531(5) 0.6951(3) 0.2256(6) Uani 0.0048(12) 4 1 d ? ? ? O4w O 0.7547(6) 0.5744(3) 0.5664(6) Uani 0.0329(17) 4 1 d ? ? ? O172 O 0.4892(4) 0.5555(2) -0.1753(4) Uani 0.0081(9) 4 1 d ? ? ? C17 C 0.578(5) 0.5807(3) -0.0601(6) Uani 0.0065(13) 4 1 d ? ? ? C12 C 1.085(5) 0.7774(3) -0.197(6) Uani 0.007(12) 4 1 d ? ? ? C22 C 0.9901(5) 0.4851(3) 0.0912(6) Uani 0.006(12) 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 Er1 Er 0.00347(12) 0.00666(11) 0.00466(11) 0.00085(8) 0.00163(8) -0.0008(8) O171 O 0.0062(17) 0.0094(16) 0.0131(17) 0.0006(13) 0.0035(14) -0.0024(14) O3w O 0.018(2) 0.029(2) 0.016(2) 0.009(19) -0.0003(17) -0.0108(19) O182 O 0.0038(17) 0.014(17) 0.0076(16) 0.0003(13) 0.0013(13) -0.0022(14) O21 O 0.0135(19) 0.0077(16) 0.0085(17) 0.0041(14) 0.0039(14) 0.0007(14) O181 O 0.0074(17) 0.0126(17) 0.0048(16) -0.0009(14) 0.0029(13) 0.004(14) O2w O 0.014(2) 0.0094(17) 0.0109(18) 0.0018(14) 0.0004(15) -0.0031(14) O23 O 0.0071(17) 0.0084(15) 0.0059(15) 0.0024(13) 0.0029(13) 0.0009(13) O1w O 0.0115(19) 0.022(2) 0.0056(16) 0.0051(16) 0.002(14) -0.0063(15) N11 N 0.007(2) 0.0072(17) 0.0021(17) -0.0007(15) 0.0009(14) 0.0023(15) N13 N 0.0052(19) 0.0058(18) 0.0088(19) 0.0012(15) 0.003(15) -0.0013(16) C16 C 0.007(2) 0.004(2) 0.004(2) 0.0006(17) 0.0015(16) 0.0002(17) C18 C 0.005(2) 0.006(2) 0.008(2) 0.0007(17) 0.0024(17) -0.0018(18) C15 C 0.006(2) 0.007(2) 0.006(2) 0.0009(17) 0.0007(17) 0.0003(18) C14 C 0.008(2) 0.004(19) 0.0028(19) 0.0014(17) 0.0014(17) 0.0027(16) O4w O 0.043(4) 0.033(3) 0.024(3) -0.011(2) 0.006(2) -0.003(2) O172 O 0.0082(17) 0.0102(16) 0.0059(15) 0(14) 0.0009(13) -0.0023(14) C17 C 0.009(2) 0.005(2) 0.007(2) 0.0003(17) 0.0042(17) 0.0018(17) C12 C 0.006(2) 0.009(2) 0.006(2) -0.0006(18) 0.0023(17) 0.0035(18) C22 C 0.002(2) 0.011(2) 0.005(2) 0(18) 0.0007(16) 0.0022(18) O5w O 0.027(5) 0.031(4) 0.019(4) -0.001(4) 0.009(4) -0.006(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 Er1x1 Er1 x 1 Er1y1 Er1 y 1 Er1z1 Er1 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 Er1x1 0.0024(4) 0.00067(4) Er1y1 0.003506(19) -0.008179(18) Er1z1 -0.00675(4) -0.00537(4) O171x1 0.0035(6) -0.0016(6) O171y1 0.0002(3) -0.0093(3) O171z1 -0.0047(7) -0.0011(7) O3wx1 0.0018(7) -0.0147(7) O3wy1 0.0053(4) -0.0262(4) O3wz1 -0.0061(7) 0.0259(7) O182x1 0.0036(6) 0.0017(6) O182y1 0.0051(3) -0.0051(3) O182z1 -0.0098(6) -0.0064(6) O21x1 0.0064(6) 0.007(6) O21y1 0.0077(3) -0.0052(3) O21z1 0.0025(7) -0.0033(7) O181x1 0.0001(6) 0.0004(6) O181y1 -0.0028(3) -0.0104(3) O181z1 -0.0078(6) -0.0016(6) O2wx1 -0.0023(6) 0.0061(6) O2wy1 0.005(3) -0.0076(3) O2wz1 -0.0087(6) -0.0067(7) O23x1 0.0058(6) -0.0011(6) O23y1 -0.0035(3) -0.0076(3) O23z1 -0.0051(6) -0.0023(6) O1wx1 0.0039(6) 0.0056(6) O1wy1 0.0125(3) -0.0012(3) O1wz1 -0.0043(6) -0.0078(6) N11x1 0.0033(7) 0.0022(7) N11y1 0.0012(3) -0.0075(3) N11z1 0.0017(7) -0.0029(7) N13x1 -0.0007(7) -0.0027(7) N13y1 -0.0006(3) -0.0065(3) N13z1 -0.0071(8) -0.0003(8) C16x1 0.0026(8) 0.0017(8) C16y1 0.0008(4) -0.006(4) C16z1 -0.0025(9) -0.005(9) C18x1 -0.0019(8) -0.0018(8) C18y1 0.0009(4) -0.0064(4) C18z1 0(9) 0.0061(9) C15x1 0.003(8) 0.0021(8) C15y1 0.0009(4) -0.0044(4) C15z1 -0.0033(9) -0.0058(9) C14x1 0.0016(8) 0.002(8) C14y1 0.0007(4) -0.0049(4) C14z1 0.0013(8) -0.004(8) O4wx1 0.0096(8) 0.0609(8) O4wy1 0.0077(4) -0.0189(4) O4wz1 -0.0232(8) -0.0109(8) O172x1 0.0019(6) -0.0014(6) O172y1 -0.0016(3) -0.0069(3) O172z1 -0.0032(6) -0.001(6) C17x1 0.0028(8) -0.0009(9) C17y1 -0.0004(4) -0.0071(4) C17z1 -0.0044(9) -0.0037(9) C12x1 -0.0015(8) -0.0021(8) C12y1 0.0004(4) -0.0075(4) C12z1 -0.0053(9) 0.0005(9) C22x1 0.0008(8) 0.0025(8) C22y1 0.0036(4) -0.0077(4) C22z1 0.0018(9) -0.0042(9) 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 0.0634(14) O5wy1 0 0.0589(7) O5wz1 0 -0.0257(14) 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 Er1 O171 ? ? 2.346(6) 2.341(6) 2.354(6) yes Er1 O182 ? ? 2.337(6) 2.325(6) 2.349(6) yes Er1 O21 ? ? 2.398(6) 2.396(6) 2.401(6) yes Er1 O181 ? ? 2.406(6) 2.39(6) 2.424(6) yes Er1 O2w ? ? 2.368(6) 2.36(6) 2.375(6) yes Er1 O23 ? ? 2.391(6) 2.37(6) 2.421(6) yes Er1 O1w ? ? 2.408(6) 2.397(6) 2.422(6) yes Er1 N11 ? ? 2.567(8) 2.559(8) 2.583(8) yes Er1 N13 ? ? 2.607(8) 2.588(8) 2.617(8) yes O171 C17 ? ? 1.27(12) 1.264(12) 1.276(12) yes O182 C18 ? 4_5655 1.245(10) 1.24(10) 1.25(10) yes O21 C22 ? ? 1.244(11) 1.241(11) 1.248(11) yes O181 C18 ? ? 1.257(11) 1.242(11) 1.265(11) yes O23 C22 ? 3_7655 1.254(10) 1.251(10) 1.256(10) yes N11 C16 ? ? 1.337(11) 1.325(11) 1.348(11) yes N11 C12 ? 4_4655 1.328(11) 1.317(11) 1.334(11) yes N13 C14 ? 4_5645 1.347(11) 1.342(11) 1.352(11) yes N13 C12 ? ? 1.335(12) 1.328(12) 1.339(12) yes C16 C15 ? ? 1.391(13) 1.384(13) 1.394(13) yes C16 C17 ? ? 1.51(12) 1.508(12) 1.511(12) yes C18 C14 ? 4_5645 1.511(13) 1.501(13) 1.519(13) yes C15 C14 ? ? 1.376(12) 1.369(12) 1.386(12) yes C15 H15 ? ? 0.938(8) 0.899(8) 0.959(8) yes O172 C17 ? ? 1.238(10) 1.232(10) 1.251(10) yes C12 H12 ? ? 0.947(8) 0.931(8) 0.974(8) yes C22 C22 ? 3_7655 1.554(12) 1.543(12) 1.559(12) 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 Er1 O182 ? ? ? 138.9(2) 138.1(2) 140(2) yes O171 Er1 O21 ? ? ? 72.6(2) 71.4(2) 74.2(2) yes O171 Er1 O181 ? ? ? 68.9(2) 68.6(2) 69.5(2) yes O171 Er1 O2w ? ? ? 133.2(2) 132.3(2) 134.5(2) yes O171 Er1 O23 ? ? ? 70.1(2) 69.6(2) 70.7(2) yes O171 Er1 O1w ? ? ? 116.7(2) 115.1(2) 118.4(2) yes O171 Er1 N11 ? ? ? 65.6(2) 65.4(2) 65.7(2) yes O171 Er1 N13 ? ? ? 108.4(2) 107.4(2) 109(2) yes O182 Er1 O21 ? ? ? 76(2) 74.9(2) 76.7(2) yes O182 Er1 O181 ? ? ? 136.6(2) 136.5(2) 136.8(2) yes O182 Er1 O2w ? ? ? 87.5(2) 85.3(2) 89.2(2) yes O182 Er1 O23 ? ? ? 74(2) 73(2) 74.9(2) yes O182 Er1 O1w ? ? ? 75.1(2) 74.7(2) 75.5(2) yes O182 Er1 N11 ? ? ? 145.2(2) 144.8(2) 145.9(2) yes O182 Er1 N13 ? ? ? 74.4(2) 73.9(2) 74.9(2) yes O21 Er1 O181 ? ? ? 141.5(2) 140.9(2) 142.8(2) yes O21 Er1 O2w ? ? ? 141.9(2) 140.6(2) 143.2(2) yes O21 Er1 O23 ? ? ? 68.2(2) 67.8(2) 68.6(2) yes O21 Er1 O1w ? ? ? 69.9(2) 69.4(2) 70.4(2) yes O21 Er1 N11 ? ? ? 96.9(2) 95.7(2) 98.5(2) yes O21 Er1 N13 ? ? ? 131.7(2) 131.1(2) 132.1(2) yes O181 Er1 O2w ? ? ? 71.1(2) 69.7(2) 72.6(2) yes O181 Er1 O23 ? ? ? 98.2(2) 97.4(2) 99.4(2) yes O181 Er1 O1w ? ? ? 128.9(2) 128.5(2) 129.6(2) yes O181 Er1 N11 ? ? ? 67.2(2) 66.4(2) 68.4(2) yes O181 Er1 N13 ? ? ? 63.5(2) 63.1(2) 64(2) yes O2w Er1 O23 ? ? ? 139.6(2) 138.3(2) 140.7(2) yes O2w Er1 O1w ? ? ? 72.8(2) 71.4(2) 73.7(2) yes O2w Er1 N11 ? ? ? 77.3(2) 76.2(2) 78(2) yes O2w Er1 N13 ? ? ? 73.2(2) 72(2) 74.6(2) yes O23 Er1 O1w ? ? ? 132.4(2) 131.8(2) 133.1(2) yes O23 Er1 N11 ? ? ? 135.6(2) 135.3(2) 136.3(2) yes O23 Er1 N13 ? ? ? 67.5(2) 65.9(2) 68.9(2) yes O1w Er1 N11 ? ? ? 70.6(2) 70.3(2) 70.8(2) yes O1w Er1 N13 ? ? ? 134.7(2) 132.5(2) 135.8(2) yes N11 Er1 N13 ? ? ? 128.3(2) 126.6(2) 130(2) yes Er1 O171 C17 ? ? ? 121.3(5) 120.8(5) 121.8(5) yes Er1 O182 C18 ? ? 4_5655 146.3(6) 144.5(6) 148.1(6) yes Er1 O21 C22 ? ? ? 118.5(5) 118.3(5) 118.9(5) yes Er1 O181 C18 ? ? ? 127.1(6) 126.3(6) 128.3(6) yes Er1 O23 C22 ? ? 3_7655 118.7(6) 117.5(6) 119.8(6) yes Er1 N11 C16 ? ? ? 113.3(6) 112.5(6) 114.3(6) yes Er1 N11 C12 ? ? 4_4655 127.3(6) 126.6(6) 128.5(6) yes C16 N11 C12 ? ? 4_4655 117.7(8) 117(8) 118.2(8) yes Er1 N13 C14 ? ? 4_5645 117.3(6) 117(6) 117.6(6) yes Er1 N13 C12 ? ? ? 126.3(5) 125.3(5) 127.3(5) yes C14 N13 C12 4_5645 ? ? 116.4(8) 115.7(8) 117.1(8) yes N11 C16 C15 ? ? ? 121.4(8) 120.8(8) 121.8(8) yes N11 C16 C17 ? ? ? 116.1(8) 115.4(8) 116.8(8) yes C15 C16 C17 ? ? ? 122.4(7) 122.3(7) 122.7(7) yes O182 C18 O181 4_4645 ? ? 126.1(9) 125.6(9) 126.9(9) yes O182 C18 C14 4_4645 ? 4_5645 117.3(8) 116.3(8) 118(8) yes O181 C18 C14 ? ? 4_5645 116.6(7) 116.2(7) 116.9(7) yes C16 C15 C14 ? ? ? 116.6(8) 115.9(8) 117.1(8) yes C16 C15 H15 ? ? ? 122.7(9) 121.7(8) 123.9(9) yes C14 C15 H15 ? ? ? 120.7(9) 120.2(9) 121.2(9) yes N13 C14 C18 4_4655 ? 4_4655 114.8(7) 113.7(7) 115.4(7) yes N13 C14 C15 4_4655 ? ? 122.4(8) 122.2(8) 122.7(8) yes C18 C14 C15 4_4655 ? ? 122.7(8) 122.2(7) 123.5(8) yes O171 C17 C16 ? ? ? 116.1(7) 115.6(7) 116.6(7) yes O171 C17 O172 ? ? ? 126(9) 125.1(8) 126.7(9) yes C16 C17 O172 ? ? ? 117.8(8) 117.2(8) 118.2(8) yes N11 C12 N13 4_5645 ? ? 125.4(8) 124.6(8) 126.3(8) yes N11 C12 H12 4_5645 ? ? 119.5(9) 118.1(9) 121.1(9) yes N13 C12 H12 ? ? ? 114.9(8) 114.1(9) 116.4(9) yes O21 C22 O23 ? ? 3_7655 126.2(8) 125.6(8) 126.9(8) yes O21 C22 C22 ? ? 3_7655 117.2(7) 116.8(7) 117.6(7) yes O23 C22 C22 3_7655 ? 3_7655 116.6(8) 116(8) 117(8) yes _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.08 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 17.13 _refine_diff_density_min -12.18