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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-Ho 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'')- tetraacuadiholmium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 Ho N2 O8, 2.33(H2O)' _chemical_formula_structural 'C7 H6 Ho N2 O8, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 Ho N2 O10.33' _chemical_formula_weight 453.04 _space_group_crystal_system monoclinic _space_group_ssg_name P21/n(\a0\g)0s _cell_length_a 9.6219(3) _cell_length_b 15.8216(4) _cell_length_c 7.9375(2) _cell_angle_alpha 90.0 _cell_angle_beta 96.625(3) _cell_angle_gamma 90.0 _cell_volume 1200.3(1) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(2) _cell_measurement_reflns_used 29616 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 30.07 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.451 _exptl_crystal_density_meas 2.45(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 828.0 _exptl_absorpt_coefficient_mu 6.666 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.29 _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 0.246 _exptl_absorpt_correction_T_max 0.615 _diffrn_ambient_temperature 100.0(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 29616 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_unetI/netI 0.0714 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -5 _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 2.88 _diffrn_reflns_theta_max 30.07 _reflns_number_total 10567 _reflns_number_gt 5146 _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 10567 _refine_ls_number_parameters 322 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_gt 0.0428 _refine_ls_R_factor_all 0.0799 _refine_ls_wR_factor_ref 0.0457 _refine_ls_goodness_of_fit_ref 1.23 _refine_ls_goodness_of_fit_gt 1.68 _refine_ls_shift/su_max 0.0398 _refine_ls_shift/su_mean 0.0029 _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 4.21 _refine_diff_density_min -2.37 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 0.0 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ho -0.218 4.678 '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' 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 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.0 0.0 0.33333 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 Ho1 Ho 0.866924(17) 0.672765(11) 0.07276(2) Uani 0.00677(4) 4 1.0 d ? ? ? O171 O 0.7084(3) 0.57069(16) -0.0515(3) Uani 0.0109(7) 4 1.0 d ? ? ? O3w O 0.6298(3) 0.9249(2) 0.0407(4) Uani 0.0246(11) 4 1.0 d ? ? ? O182 O 1.1091(3) 0.68988(16) 0.1439(3) Uani 0.0109(7) 4 1.0 d ? ? ? O21 O 0.9436(3) 0.53773(16) 0.187(3) Uani 0.0111(8) 4 1.0 d ? ? ? O181 O 0.6874(3) 0.73746(17) -0.1236(3) Uani 0.0103(7) 4 1.0 d ? ? ? O2w O 0.84(3) 0.8166(16) 0.1517(3) Uani 0.014(8) 4 1.0 d ? ? ? O23 O 0.9774(3) 0.58974(16) -0.1273(3) Uani 0.0091(7) 4 1.0 d ? ? ? O1w O 0.8983(3) 0.67869(18) 0.3793(3) Uani 0.0144(8) 4 1.0 d ? ? ? N11 N 0.6257(3) 0.67276(19) 0.1828(3) Uani 0.0074(8) 4 1.0 d ? ? ? N13 N 0.9522(3) 0.76502(19) -0.1688(4) Uani 0.0085(8) 4 1.0 d ? ? ? C16 C 0.5271(3) 0.6321(2) 0.0819(4) Uani 0.0061(9) 4 1.0 d ? ? ? C18 C 0.7042(4) 0.7829(2) -0.2487(4) Uani 0.0071(9) 4 1.0 d ? ? ? C15 C 0.3862(3) 0.6414(2) 0.1005(4) Uani 0.0071(9) 4 1.0 d ? ? ? C14 C 0.3527(4) 0.695(2) 0.2253(4) Uani 0.0066(9) 4 1.0 d ? ? ? O4w O 0.7552(5) 0.5744(2) 0.5662(4) Uani 0.0306(14) 4 1.0 d ? ? ? O172 O 0.4886(3) 0.55561(16) -0.1752(3) Uani 0.0109(7) 4 1.0 d ? ? ? C17 C 0.5774(4) 0.5811(2) -0.0604(4) Uani 0.0067(9) 4 1.0 d ? ? ? C12 C 1.0845(4) 0.778(2) -0.1966(4) Uani 0.0099(10) 4 1.0 d ? ? ? C22 C 0.9901(3) 0.485(2) 0.0912(4) Uani 0.0065(9) 4 1.0 d ? ? ? H15 H 0.315038 0.612087 0.0314 Uiso 0.0075 4 1.0 d ? ? ? H12 H 1.15293 0.751475 -0.117373 Uiso 0.0088 4 1.0 d ? ? ? O5w O 0.5 0.5 0.5 Uani 0.021(2) 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 Ho1 Ho 0.00379(7) 0.00879(8) 0.00762(8) 0.0008(8) 0.00019(5) -0.00052(8) O171 O 0.0062(12) 0.0124(14) 0.0143(13) -0.0016(11) 0.0017(10) -0.0025(10) O3w O 0.015(17) 0.037(2) 0.0199(18) 0.0121(17) -0.0065(15) -0.014(16) O182 O 0.004(11) 0.0168(15) 0.0117(12) -0.0001(10) -0.0003(10) -0.0025(10) O21 O 0.0115(13) 0.0123(14) 0.0095(12) 0.0054(11) 0.0018(10) 0.0009(10) O181 O 0.0054(11) 0.0154(14) 0.0099(12) -0.0009(11) -0.0002(10) 0.0032(10) O2w O 0.0152(13) 0.0101(14) 0.0161(14) 0.0007(11) -0.0003(11) -0.0034(10) O23 O 0.0089(12) 0.0098(13) 0.0084(11) 0.0003(10) 0.0002(10) 0.0012(10) O1w O 0.0116(13) 0.0236(16) 0.0076(12) 0.004(13) -0.0012(10) -0.0071(12) N11 N 0.006(13) 0.0092(13) 0.0071(12) -0.0008(13) 0.0013(10) 0.0026(12) N13 N 0.0079(14) 0.009(15) 0.0088(14) 0.0004(12) 0.002(12) -0.001(11) C16 C 0.0079(15) 0.0043(16) 0.0063(15) 0.0012(13) 0.0011(13) 0.0019(12) C18 C 0.0079(15) 0.0069(17) 0.0067(15) 0.0013(13) 0.0016(13) -0.0038(12) C15 C 0.0072(16) 0.0081(15) 0.0054(16) -0.0016(13) -0.0018(13) 0.0012(12) C14 C 0.0074(15) 0.0057(16) 0.0067(15) -0.0017(12) 0.0011(13) 0.0036(12) O4w O 0.031(3) 0.039(2) 0.022(2) -0.009(2) 0.0026(19) -0.0036(17) O172 O 0.0091(12) 0.0131(13) 0.0102(12) 0.0013(10) -0.0004(10) -0.0014(10) C17 C 0.0089(16) 0.0051(16) 0.0071(15) 0.0004(13) 0.0044(13) 0.0019(12) C12 C 0.0069(16) 0.0109(18) 0.0114(16) 0.0011(14) -0.0002(14) 0.0003(14) C22 C 0.0021(14) 0.0095(17) 0.0079(15) -0.0004(13) 0.0002(13) 0.0001(13) O5w O 0.025(4) 0.024(3) 0.016(3) 0.002(3) 0.009(3) -0.005(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 0.0 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 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 Ho1x1 Ho1 x 1 Ho1y1 Ho1 y 1 Ho1z1 Ho1 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 Ho1x1 0.00226(4) 0.00077(5) Ho1y1 0.003416(19) -0.008299(17) Ho1z1 -0.00662(4) -0.00511(5) O171x1 0.0034(6) -0.0011(6) O171y1 -0.0004(3) -0.0091(3) O171z1 -0.0045(7) -0.0008(7) O3wx1 0.0025(7) -0.0143(6) O3wy1 0.0054(3) -0.0268(3) O3wz1 -0.0056(7) 0.0274(7) O182x1 0.0028(6) 0.0015(6) O182y1 0.0043(3) -0.0041(3) O182z1 -0.0085(6) -0.0067(6) O21x1 0.0068(6) 0.0062(6) O21y1 0.0075(3) -0.0048(3) O21z1 0.0031(6) -0.0033(6) O181x1 0.0006(6) -0.0005(6) O181y1 -0.0028(3) -0.0103(3) O181z1 -0.0073(7) -0.0018(6) O2wx1 -0.0026(7) 0.0056(7) O2wy1 0.0049(3) -0.0068(3) O2wz1 -0.0103(6) -0.0063(7) O23x1 0.0059(6) -0.0003(6) O23y1 -0.0035(3) -0.0075(3) O23z1 -0.0044(6) -0.0023(6) O1wx1 0.0032(7) 0.0051(7) O1wy1 0.0123(3) -0.0007(3) O1wz1 -0.0053(6) -0.0065(6) N11x1 0.0028(8) 0.0029(8) N11y1 0.0013(3) -0.0065(3) N11z1 0.0001(8) -0.0025(8) N13x1 -0.0005(8) -0.0027(7) N13y1 -0.0006(3) -0.0057(3) N13z1 -0.0067(8) -0.0001(8) C16x1 0.0018(9) 0.0009(8) C16y1 0.0012(4) -0.0058(4) C16z1 -0.0019(9) -0.0048(8) C18x1 -0.003(9) -0.0015(9) C18y1 0.0007(4) -0.0055(4) C18z1 -0.0007(9) 0.0053(9) C15x1 0.0026(9) 0.0013(8) C15y1 0.001(4) -0.0059(4) C15z1 -0.0041(9) -0.0058(8) C14x1 0.0019(8) 0.0003(8) C14y1 0.0007(4) -0.0056(4) C14z1 0.0025(8) -0.004(8) O4wx1 0.0071(7) 0.0633(6) O4wy1 0.007(4) -0.0184(4) O4wz1 -0.0229(7) -0.0094(7) O172x1 0.0012(6) -0.0016(6) O172y1 -0.0012(3) -0.0064(3) O172z1 -0.0037(7) -0.0013(6) C17x1 0.004(9) 0.0001(9) C17y1 -0.0004(4) -0.0078(4) C17z1 -0.0034(9) -0.0041(9) C12x1 -0.0013(9) -0.0024(9) C12y1 0.0003(4) -0.0075(4) C12z1 -0.005(10) 0.0008(9) C22x1 -0.0002(9) 0.0041(8) C22y1 0.0032(4) -0.0079(4) C22z1 0.002(9) -0.0038(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 0.0625(11) O5wy1 0.0 0.0579(6) O5wz1 0.0 -0.0249(11) 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 Ho1U111 Ho1 U11 1 Ho1U221 Ho1 U22 1 Ho1U331 Ho1 U33 1 Ho1U121 Ho1 U12 1 Ho1U131 Ho1 U13 1 Ho1U231 Ho1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ho1U111 -0.0003(2) 0.00059(18) Ho1U221 -0.00514(15) 0.00155(15) Ho1U331 -0.0023(16) -0.00013(15) Ho1U121 -1.0e-05(10) -0.00048(12) Ho1U131 -0.00018(16) -0.00091(14) Ho1U231 0.00102(10) -0.00582(12) 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 Ho1 O171 ? ? 2.359(6) 2.356(6) 2.36(6) yes Ho1 O182 ? ? 2.35(6) 2.34(6) 2.355(6) yes Ho1 O21 ? ? 2.405(5) 2.394(5) 2.417(5) yes Ho1 O181 ? ? 2.417(6) 2.409(6) 2.43(6) yes Ho1 O2w ? ? 2.383(5) 2.377(5) 2.388(5) yes Ho1 O23 ? ? 2.402(6) 2.384(6) 2.429(6) yes Ho1 O1w ? ? 2.42(6) 2.399(6) 2.444(5) yes Ho1 N11 ? ? 2.573(8) 2.562(8) 2.584(8) yes Ho1 N13 ? ? 2.616(7) 2.596(7) 2.631(7) yes O171 C17 ? ? 1.265(11) 1.256(11) 1.277(11) yes O182 C18 ? 4_5655 1.255(10) 1.24(10) 1.269(10) yes O21 C22 ? ? 1.248(10) 1.232(10) 1.256(10) yes O181 C18 ? ? 1.255(10) 1.252(9) 1.258(10) yes O23 C22 ? 3_7655 1.249(9) 1.243(9) 1.26(9) yes N11 C16 ? ? 1.335(10) 1.322(10) 1.343(10) yes N11 C12 ? 4_4655 1.33(11) 1.326(11) 1.334(11) yes N13 C14 ? 4_5645 1.356(10) 1.329(10) 1.375(10) yes N13 C12 ? ? 1.333(12) 1.328(12) 1.34(12) yes C16 C15 ? ? 1.388(13) 1.375(13) 1.397(13) yes C16 C17 ? ? 1.513(11) 1.495(11) 1.525(11) yes C18 C14 ? 4_5645 1.509(12) 1.489(12) 1.522(12) yes C15 C14 ? ? 1.37(11) 1.35(11) 1.39(11) yes C15 H15 ? ? 0.949(8) 0.928(8) 0.961(8) yes O172 C17 ? ? 1.243(10) 1.23(10) 1.254(10) yes C12 H12 ? ? 0.955(8) 0.941(8) 0.983(8) yes C22 C22 ? 3_7655 1.557(11) 1.557(11) 1.557(11) 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 Ho1 O182 ? ? ? 139.1(2) 138.0(2) 140.5(2) yes O171 Ho1 O21 ? ? ? 72.83(19) 71.7(19) 74.3(2) yes O171 Ho1 O181 ? ? ? 68.93(19) 68.54(18) 69.37(18) yes O171 Ho1 O2w ? ? ? 132.8(2) 131.9(2) 133.9(2) yes O171 Ho1 O23 ? ? ? 70.3(2) 69.7(2) 71.0(2) yes O171 Ho1 O1w ? ? ? 116.6(2) 115.1(2) 118.2(2) yes O171 Ho1 N11 ? ? ? 64.9(2) 64.8(2) 65.3(2) yes O171 Ho1 N13 ? ? ? 108.5(2) 107.4(2) 109.2(2) yes O182 Ho1 O21 ? ? ? 76.1(2) 74.7(2) 77.2(2) yes O182 Ho1 O181 ? ? ? 136.2(2) 135.7(2) 136.4(2) yes O182 Ho1 O2w ? ? ? 87.8(2) 85.2(2) 89.7(2) yes O182 Ho1 O23 ? ? ? 73.7(2) 72.9(2) 74.6(2) yes O182 Ho1 O1w ? ? ? 75.4(2) 74.9(2) 75.8(2) yes O182 Ho1 N11 ? ? ? 145.8(2) 145.3(2) 146.6(2) yes O182 Ho1 N13 ? ? ? 74.1(2) 73.7(2) 74.4(2) yes O21 Ho1 O181 ? ? ? 141.75(19) 140.97(19) 143.21(19) yes O21 Ho1 O2w ? ? ? 141.96(19) 140.85(19) 143.13(19) yes O21 Ho1 O23 ? ? ? 67.87(19) 67.52(19) 68.17(19) yes O21 Ho1 O1w ? ? ? 69.97(19) 69.63(19) 70.22(19) yes O21 Ho1 N11 ? ? ? 97.0(2) 96.0(2) 98.5(2) yes O21 Ho1 N13 ? ? ? 131.6(2) 130.7(2) 132.1(2) yes O181 Ho1 O2w ? ? ? 70.95(19) 69.8(19) 72.5(19) yes O181 Ho1 O23 ? ? ? 98.23(19) 97.51(19) 99.47(19) yes O181 Ho1 O1w ? ? ? 129.0(2) 128.4(2) 129.6(2) yes O181 Ho1 N11 ? ? ? 67.2(2) 66.4(2) 68.2(2) yes O181 Ho1 N13 ? ? ? 63.4(2) 63.0(2) 63.8(2) yes O2w Ho1 O23 ? ? ? 140.0(2) 138.8(2) 140.9(2) yes O2w Ho1 O1w ? ? ? 72.7(2) 71.52(19) 73.38(19) yes O2w Ho1 N11 ? ? ? 77.3(2) 76.7(2) 78.0(2) yes O2w Ho1 N13 ? ? ? 73.3(2) 72.1(2) 75.0(2) yes O23 Ho1 O1w ? ? ? 132.3(2) 131.8(2) 132.8(2) yes O23 Ho1 N11 ? ? ? 135.2(19) 134.4(2) 136.3(2) yes O23 Ho1 N13 ? ? ? 67.68(19) 66.01(19) 69.05(19) yes O1w Ho1 N11 ? ? ? 70.9(2) 70.7(2) 71.1(2) yes O1w Ho1 N13 ? ? ? 134.6(2) 132.4(2) 136.1(2) yes N11 Ho1 N13 ? ? ? 128.3(2) 126.5(2) 129.7(2) yes Ho1 O171 C17 ? ? ? 121.7(5) 121.1(5) 122.1(5) yes Ho1 O182 C18 ? ? 4_5655 145.9(6) 144.5(6) 147.1(6) yes Ho1 O21 C22 ? ? ? 118.6(5) 118.1(5) 119.4(5) yes Ho1 O181 C18 ? ? ? 127.2(6) 126.1(6) 127.8(6) yes Ho1 O23 C22 ? ? 3_7655 119.0(5) 118.3(5) 119.9(5) yes Ho1 N11 C16 ? ? ? 113.8(5) 113.2(5) 114.5(5) yes Ho1 N11 C12 ? ? 4_4655 126.9(6) 125.6(6) 128.1(6) yes C16 N11 C12 ? ? 4_4655 117.6(8) 116.4(8) 118.5(8) yes Ho1 N13 C14 ? ? 4_5645 117.1(6) 116.6(6) 117.9(6) yes Ho1 N13 C12 ? ? ? 126.4(5) 125.0(5) 127.7(5) yes C14 N13 C12 4_5645 ? ? 116.4(7) 115.7(7) 117.2(7) yes N11 C16 C15 ? ? ? 121.4(7) 120.5(7) 122.7(7) yes N11 C16 C17 ? ? ? 116.0(8) 114.8(8) 116.8(8) yes C15 C16 C17 ? ? ? 122.5(7) 122.2(7) 122.8(7) yes O182 C18 O181 4_4645 ? ? 126.1(8) 125.1(8) 127.0(8) yes O182 C18 C14 4_4645 ? 4_5645 117.1(7) 116.8(7) 117.5(7) yes O181 C18 C14 ? ? 4_5645 116.8(7) 116.1(7) 117.4(7) yes C16 C15 C14 ? ? ? 117.1(7) 116.7(7) 117.6(7) yes C16 C15 H15 ? ? ? 122.3(8) 121.9(8) 122.7(8) yes C14 C15 H15 ? ? ? 120.5(9) 120.5(9) 120.6(9) yes N13 C14 C18 4_4655 ? 4_4655 114.8(7) 114.4(7) 115.2(7) yes N13 C14 C15 4_4655 ? ? 122.0(8) 121.4(8) 122.6(8) yes C18 C14 C15 4_4655 ? ? 123.2(7) 122.8(7) 123.8(7) yes O171 C17 C16 ? ? ? 115.5(7) 114.4(7) 116.7(7) yes O171 C17 O172 ? ? ? 126.5(8) 124.6(8) 128.1(8) yes C16 C17 O172 ? ? ? 117.9(8) 116.4(8) 119.9(8) yes N11 C12 N13 4_5645 ? ? 125.4(8) 124.0(7) 126.5(8) yes N11 C12 H12 4_5645 ? ? 119.4(9) 117.7(9) 121.0(9) yes N13 C12 H12 ? ? ? 115.0(8) 113.8(8) 116.3(8) yes O21 C22 O23 ? ? 3_7655 126.4(7) 126.3(7) 126.5(7) yes O21 C22 C22 ? ? 3_7655 117.1(6) 116.5(6) 117.5(6) yes O23 C22 C22 3_7655 ? 3_7655 116.6(7) 115.9(7) 117.2(7) yes