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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-Sm 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 UPV/EHU 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'')- tetraacuadisamarium(III)] - water (1/2.33)} ; _chemical_formula_moiety 'C7 H6 N2 O8 Sm, 2.33(H2O)' _chemical_formula_structural 'C7 H6 N2 O8 Sm, 2.33(H2O)' _chemical_formula_sum 'C7 H10.66 N2 O10.33 Sm' _chemical_formula_weight 438.47 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' Sm -0.164 3.442 '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 9.7465(3) _cell_length_b 15.9265(5) _cell_length_c 7.9809(7) _cell_angle_alpha 90 _cell_angle_beta 96.2159(3) _cell_angle_gamma 90 _cell_volume 1231.6(2) _cell_modulation_dimension 1 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 25423 _cell_measurement_theta_min 2.87 _cell_measurement_theta_max 30.09 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 2.31 _exptl_crystal_density_meas 2.32(1) _exptl_crystal_density_method flotation _exptl_crystal_F_000 808 _exptl_absorpt_coefficient_mu 4.768 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.21 _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 0.607 _exptl_absorpt_correction_T_max 0.788 _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 25423 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_unetI/netI 0.0635 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _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 2.87 _diffrn_reflns_theta_max 30.09 _reflns_number_total 10840 _reflns_number_gt 6160 _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 10840 _refine_ls_number_parameters 322 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_gt 0.0576 _refine_ls_R_factor_all 0.0728 _refine_ls_wR_factor_ref 0.059 _refine_ls_goodness_of_fit_ref 1.71 _refine_ls_goodness_of_fit_gt 2.24 _refine_ls_shift/su_max 0.0343 _refine_ls_shift/su_mean 0.0027 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 Sm1 Sm 0.8649(2) 0.67327(14) 0.08019(3) Uani 0.00546(6) 4 1 d ? ? ? O171 O 0.7036(3) 0.57145(19) -0.0491(4) Uani 0.0107(9) 4 1 d ? ? ? O3w O 0.6274(3) 0.9257(2) 0.0419(4) Uani 0.0188(11) 4 1 d ? ? ? O182 O 1.1111(3) 0.68864(18) 0.15(4) Uani 0.0093(9) 4 1 d ? ? ? O21 O 0.9435(3) 0.53553(18) 0.1878(4) Uani 0.0089(9) 4 1 d ? ? ? O181 O 0.6866(3) 0.74057(19) -0.1176(4) Uani 0.0098(9) 4 1 d ? ? ? O2w O 0.8322(3) 0.81896(18) 0.1662(4) Uani 0.0124(9) 4 1 d ? ? ? O23 O 0.9753(3) 0.59008(18) -0.1248(4) Uani 0.0079(8) 4 1 d ? ? ? O1w O 0.8979(3) 0.6761(2) 0.3914(4) Uani 0.0137(9) 4 1 d ? ? ? N11 N 0.621(3) 0.6706(2) 0.1895(4) Uani 0.0069(9) 4 1 d ? ? ? N13 N 0.9485(3) 0.7684(2) -0.1625(4) Uani 0.0064(9) 4 1 d ? ? ? C16 C 0.5237(4) 0.6317(3) 0.0865(5) Uani 0.0055(11) 4 1 d ? ? ? C18 C 0.7037(4) 0.7851(3) -0.2427(5) Uani 0.0058(11) 4 1 d ? ? ? C15 C 0.3844(4) 0.6409(3) 0.1049(5) Uani 0.0072(11) 4 1 d ? ? ? C14 C 0.3512(4) 0.6932(2) 0.2317(5) Uani 0.0058(11) 4 1 d ? ? ? O4w O 0.7571(4) 0.5706(2) 0.5741(5) Uani 0.0256(13) 4 1 d ? ? ? O172 O 0.4872(3) 0.55754(18) -0.1711(4) Uani 0.0096(8) 4 1 d ? ? ? C17 C 0.5747(4) 0.5817(3) -0.0567(5) Uani 0.0061(11) 4 1 d ? ? ? C12 C 1.0795(4) 0.7812(3) -0.1889(5) Uani 0.0077(11) 4 1 d ? ? ? C22 C 0.9908(4) 0.4841(3) 0.0894(5) Uani 0.0069(11) 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 0.033(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 Sm1 Sm 0.00196(9) 0.00773(11) 0.00636(9) 0.0008(9) -0.00104(6) -0.00052(10) O171 O 0.0052(13) 0.012(16) 0.0147(15) 0.001(12) 0(11) -0.001(12) O3w O 0.012(17) 0.028(2) 0.0146(19) 0.0084(16) -0.0053(14) -0.0103(15) O182 O 0.003(12) 0.0144(17) 0.0101(15) -0.001(11) -0.0016(11) -0.0024(12) O21 O 0.0102(14) 0.009(16) 0.0075(14) 0.0037(12) 0.0006(11) 0.0012(11) O181 O 0.0044(12) 0.0144(17) 0.0104(15) -0.0014(12) -0.0002(11) 0.0037(12) O2w O 0.0134(15) 0.0102(16) 0.0128(15) 0.001(13) -0.0012(12) -0.003(12) O23 O 0.0069(13) 0.009(15) 0.0077(14) 0.0009(11) 0.0002(11) 0.0014(11) O1w O 0.0125(15) 0.0191(17) 0.0085(14) 0.005(15) -0.003(11) -0.0053(14) N11 N 0.0042(14) 0.0091(17) 0.0071(15) 0.0009(14) -0.0014(11) 0.0033(14) N13 N 0.0037(14) 0.0076(18) 0.0079(16) 0.0002(13) 0.0008(12) -0.0018(13) C16 C 0.0075(17) 0.0029(19) 0.0056(18) 0.0001(15) -0.0009(14) 0.0027(15) C18 C 0.0043(16) 0.005(2) 0.0078(18) -0.0004(15) -0.0014(14) -0.0043(15) C15 C 0.0074(18) 0.0073(19) 0.0065(19) -0.0023(15) -0.0013(14) 0.0012(15) C14 C 0.005(16) 0.005(2) 0.0072(18) -0.0005(14) 0.0005(14) 0.0038(14) O4w O 0.025(2) 0.036(2) 0.015(2) -0.0069(18) -0.0005(18) -0.0013(17) O172 O 0.0078(13) 0.0108(16) 0.0097(14) -0.0001(12) -0.0017(11) -0.0023(11) C17 C 0.0049(17) 0.005(2) 0.0086(19) 0.0014(15) 0.002(14) 0.0011(15) C12 C 0.0059(17) 0.009(2) 0.008(18) 0.0031(16) -0.0009(14) -0.0003(16) C22 C 0.0027(16) 0.01(2) 0.0074(18) -0.0002(15) -0.0022(13) 0.0001(16) O5w O 0.041(5) 0.036(4) 0.024(4) 0.008(4) 0.013(4) -0.007(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 Sm1x1 Sm1 x 1 Sm1y1 Sm1 y 1 Sm1z1 Sm1 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 Sm1x1 0.00154(4) 0.00087(5) Sm1y1 0.00422(2) -0.011375(19) Sm1z1 -0.00803(5) -0.00576(5) O171x1 0.0033(6) -0.0008(6) O171y1 -0.0002(3) -0.0111(3) O171z1 -0.0047(7) -0.0008(7) O3wx1 0.0025(6) -0.0141(6) O3wy1 0.0062(3) -0.0292(3) O3wz1 -0.007(7) 0.0292(7) O182x1 0.0032(5) 0.0015(5) O182y1 0.0057(3) -0.0065(3) O182z1 -0.0112(6) -0.0079(6) O21x1 0.0081(6) 0.006(6) O21y1 0.0088(3) -0.0078(3) O21z1 0.0025(6) -0.0048(6) O181x1 0.0012(6) -0.0002(5) O181y1 -0.0038(3) -0.0125(3) O181z1 -0.0099(7) -0.0004(7) O2wx1 -0.0036(6) 0.0064(6) O2wy1 0.0058(3) -0.0103(3) O2wz1 -0.0104(7) -0.004(7) O23x1 0.006(6) -0.0007(5) O23y1 -0.0041(3) -0.0104(3) O23z1 -0.0059(6) -0.0034(6) O1wx1 -0.0002(6) 0.0076(6) O1wy1 0.0148(3) -0.0027(3) O1wz1 -0.0057(7) -0.0089(7) N11x1 0.0031(7) 0.0021(7) N11y1 0.0019(3) -0.0093(3) N11z1 -0.0001(8) -0.003(8) N13x1 0(7) -0.0032(6) N13y1 0.0007(3) -0.0088(3) N13z1 -0.006(8) 0.0011(8) C16x1 0.0021(8) 0.0009(8) C16y1 0.0018(4) -0.008(4) C16z1 -0.0037(9) -0.0054(9) C18x1 -0.0006(8) 0.0005(8) C18y1 0.0006(4) -0.0078(4) C18z1 -0.001(9) 0.0072(9) C15x1 0.0029(8) 0.0003(8) C15y1 0.0012(4) -0.0066(4) C15z1 -0.0041(9) -0.0074(9) C14x1 -0.0009(8) 0.001(7) C14y1 0.0008(4) -0.0073(4) C14z1 0.0007(9) -0.0062(9) O4wx1 0.0049(6) 0.0609(6) O4wy1 0.0088(4) -0.0196(3) O4wz1 -0.0267(7) -0.0137(7) O172x1 0.0024(6) -0.0023(6) O172y1 -0.0011(3) -0.0083(3) O172z1 -0.0068(7) -0.0016(7) C17x1 0.0044(8) -0.0011(8) C17y1 -0.0007(4) -0.01(4) C17z1 -0.006(9) -0.0033(9) C12x1 -0.001(8) -0.0015(8) C12y1 0.0019(4) -0.0098(4) C12z1 -0.0036(9) 0.0017(9) C22x1 0.0008(8) 0.0026(8) C22y1 0.004(4) -0.0104(4) C22z1 0.0014(9) -0.0048(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 0.0497(10) O5wy1 0 0.0399(5) O5wz1 0 -0.0154(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 Sm1U111 Sm1 U11 1 Sm1U221 Sm1 U22 1 Sm1U331 Sm1 U33 1 Sm1U121 Sm1 U12 1 Sm1U131 Sm1 U13 1 Sm1U231 Sm1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Sm1U111 -0.0006(2) 0.00011(19) Sm1U221 -0.00217(18) 0.00022(17) Sm1U331 -0.00003(19) 0.00074(17) Sm1U121 -0.00011(12) 0.00022(13) Sm1U131 -0.00001(16) -0.00024(14) Sm1U231 -0.00059(12) -0.00143(13) 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 Sm1 O171 ? ? 2.411(6) 2.403(6) 2.425(6) yes Sm1 O182 ? ? 2.417(6) 2.405(6) 2.432(6) yes Sm1 O21 ? ? 2.45(6) 2.432(6) 2.461(6) yes Sm1 O181 ? ? 2.464(6) 2.449(6) 2.481(6) yes Sm1 O2w ? ? 2.451(6) 2.446(6) 2.457(6) yes Sm1 O23 ? ? 2.444(6) 2.426(6) 2.474(6) yes Sm1 O1w ? ? 2.471(6) 2.459(6) 2.493(6) yes Sm1 N11 ? ? 2.621(8) 2.613(8) 2.63(8) yes Sm1 N13 ? ? 2.656(7) 2.649(7) 2.661(7) yes O171 C17 ? ? 1.262(11) 1.25(11) 1.269(11) yes O182 C18 ? 4_5655 1.251(10) 1.241(10) 1.265(10) yes O21 C22 ? ? 1.258(10) 1.256(10) 1.26(10) yes O181 C18 ? ? 1.256(10) 1.252(10) 1.262(10) yes O23 C22 ? 3_7655 1.253(10) 1.25(10) 1.255(10) yes N11 C16 ? ? 1.338(10) 1.333(10) 1.346(10) yes N11 C12 ? 4_4655 1.334(11) 1.333(11) 1.337(11) yes N13 C14 ? 4_5645 1.348(10) 1.327(10) 1.373(10) yes N13 C12 ? ? 1.332(11) 1.32(11) 1.347(11) yes C16 C15 ? ? 1.389(12) 1.381(12) 1.401(12) yes C16 C17 ? ? 1.521(12) 1.508(12) 1.534(12) yes C18 C14 ? 4_5645 1.513(12) 1.503(12) 1.533(12) yes C15 C14 ? ? 1.377(12) 1.371(12) 1.384(12) yes C15 H15 ? ? 0.963(8) 0.956(8) 0.973(8) yes O172 C17 ? ? 1.241(10) 1.235(10) 1.244(10) yes C12 H12 ? ? 0.988(8) 0.984(8) 0.99(8) yes C22 C22 ? 3_7655 1.544(12) 1.525(12) 1.553(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 Sm1 O182 ? ? ? 138.8(2) 137.3(2) 140.6(2) yes O171 Sm1 O21 ? ? ? 73.27(19) 71.99(19) 74.95(19) yes O171 Sm1 O181 ? ? ? 68.67(19) 68.35(19) 69.1(19) yes O171 Sm1 O2w ? ? ? 131.1(2) 130.2(2) 132.2(2) yes O171 Sm1 O23 ? ? ? 70.3(2) 69.4(2) 70.9(2) yes O171 Sm1 O1w ? ? ? 116.8(2) 116(2) 118.2(2) yes O171 Sm1 N11 ? ? ? 63.8(2) 63.5(2) 64.1(2) yes O171 Sm1 N13 ? ? ? 108(2) 106.3(2) 109.3(2) yes O182 Sm1 O21 ? ? ? 75.2(2) 73.7(2) 76.8(2) yes O182 Sm1 O181 ? ? ? 135.9(2) 135.4(2) 136.5(2) yes O182 Sm1 O2w ? ? ? 89.8(2) 86.9(2) 92.1(2) yes O182 Sm1 O23 ? ? ? 73.2(2) 72.03(19) 74.5(2) yes O182 Sm1 O1w ? ? ? 75.4(2) 74.7(2) 76.4(2) yes O182 Sm1 N11 ? ? ? 147(2) 146.5(2) 147.7(2) yes O182 Sm1 N13 ? ? ? 74.6(2) 73.6(2) 75.3(2) yes O21 Sm1 O181 ? ? ? 141.89(19) 141.06(19) 143.46(19) yes O21 Sm1 O2w ? ? ? 142.7(2) 141.1(2) 144.4(2) yes O21 Sm1 O23 ? ? ? 66.8(2) 66.2(2) 67(2) yes O21 Sm1 O1w ? ? ? 70.2(2) 69.9(2) 70.7(2) yes O21 Sm1 N11 ? ? ? 97.4(2) 96.5(2) 98.9(2) yes O21 Sm1 N13 ? ? ? 131.1(2) 129.9(2) 131.9(2) yes O181 Sm1 O2w ? ? ? 70.3(2) 68.7(2) 71.6(2) yes O181 Sm1 O23 ? ? ? 97.9(2) 97.4(2) 98.9(2) yes O181 Sm1 O1w ? ? ? 130(2) 129.3(2) 130.7(2) yes O181 Sm1 N11 ? ? ? 67.5(2) 66.2(2) 69.2(2) yes O181 Sm1 N13 ? ? ? 62.3(2) 61.8(2) 62.7(2) yes O2w Sm1 O23 ? ? ? 141.3(2) 140.2(2) 142.5(2) yes O2w Sm1 O1w ? ? ? 73(2) 71.5(2) 74.1(2) yes O2w Sm1 N11 ? ? ? 76.8(2) 76.3(2) 77.5(2) yes O2w Sm1 N13 ? ? ? 74(2) 72.9(2) 75.8(2) yes O23 Sm1 O1w ? ? ? 131.6(2) 130.9(2) 132.6(2) yes O23 Sm1 N11 ? ? ? 133.97(19) 133.1(2) 135(2) yes O23 Sm1 N13 ? ? ? 68.2(19) 66.07(19) 70.14(19) yes O1w Sm1 N11 ? ? ? 71.9(2) 71.5(2) 72.8(2) yes O1w Sm1 N13 ? ? ? 134.9(2) 132.1(2) 137.4(2) yes N11 Sm1 N13 ? ? ? 127.8(2) 125.5(2) 129.5(2) yes Sm1 O171 C17 ? ? ? 122.2(5) 122(5) 122.5(5) yes Sm1 O182 C18 ? ? 4_5655 144.7(6) 141.8(6) 146.8(6) yes Sm1 O21 C22 ? ? ? 119(5) 118.6(5) 119.5(5) yes Sm1 O181 C18 ? ? ? 127.5(5) 127.1(5) 128.2(5) yes Sm1 O23 C22 ? ? 3_7655 119.1(5) 117.6(5) 119.9(5) yes Sm1 N11 C16 ? ? ? 114.3(6) 113.6(5) 115.4(6) yes Sm1 N11 C12 ? ? 4_4655 126.2(5) 124.8(5) 127.6(5) yes C16 N11 C12 ? ? 4_4655 117.6(8) 116.3(8) 118.3(8) yes Sm1 N13 C14 ? ? 4_5645 117.7(5) 116.7(5) 118.8(5) yes Sm1 N13 C12 ? ? ? 125.3(5) 123.9(5) 126.4(5) yes C14 N13 C12 4_5645 ? ? 116.9(7) 116.6(7) 117.3(7) yes N11 C16 C15 ? ? ? 121.5(8) 121(8) 122.3(8) yes N11 C16 C17 ? ? ? 115.9(7) 114.9(7) 117(7) yes C15 C16 C17 ? ? ? 122.5(7) 121.9(7) 122.8(7) yes O182 C18 O181 4_4645 ? ? 126.3(8) 124.8(8) 127.5(8) yes O182 C18 C14 4_4645 ? 4_5645 117.2(7) 116.3(7) 117.8(7) yes O181 C18 C14 ? ? 4_5645 116.5(7) 115.7(7) 117.8(7) yes C16 C15 C14 ? ? ? 116.8(7) 115.9(7) 117.8(7) yes C16 C15 H15 ? ? ? 121(8) 120.7(8) 121.2(8) yes C14 C15 H15 ? ? ? 122.1(9) 121(8) 123.3(9) yes N13 C14 C18 4_4655 ? 4_4655 115.2(7) 114.2(7) 116(7) yes N13 C14 C15 4_4655 ? ? 122(8) 120.4(8) 123.2(8) yes C18 C14 C15 4_4655 ? ? 122.7(7) 121.3(7) 123.5(7) yes O171 C17 C16 ? ? ? 115.9(7) 115(7) 116.5(7) yes O171 C17 O172 ? ? ? 126.7(8) 124.9(8) 128(8) yes C16 C17 O172 ? ? ? 117.4(8) 115.9(7) 118.6(8) yes N11 C12 N13 4_5645 ? ? 125.1(7) 123.8(7) 126.3(7) yes N11 C12 H12 4_5645 ? ? 116.1(8) 115.5(8) 116.9(8) yes N13 C12 H12 ? ? ? 118.7(8) 117.7(8) 119.3(8) yes O21 C22 O23 ? ? 3_7655 125.6(8) 124.6(8) 126.1(8) yes O21 C22 C22 ? ? 3_7655 116.9(7) 116.5(7) 117.2(7) yes O23 C22 C22 3_7655 ? 3_7655 117.5(7) 116.9(7) 118.2(7) yes _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 30.09 _diffrn_measured_fraction_theta_full 0.99 _refine_diff_density_max 5.62 _refine_diff_density_min -2.91