#------------------------------------------------------------------------------ #$Date: 2022-09-14 16:07:06 +0100 (Wed, 14 Sep 2022) $ #$Revision: 277832 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100927.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100927 loop_ _publ_author_name 'Emme, Holger' 'Valldor, Martin' 'P\"ottgen, Rainer' 'Huppertz, Hubert' _publ_section_title ; Associating Borate and Silicate Chemistry by Extreme Conditions: High-Pressure Synthesis, Crystal Structure, and Properties of the New Borates RE~3~B~5~O~12~ (RE = Er--Lu) ; _journal_coden_ASTM CMATEX _journal_issue 10 _journal_name_full 'Chemistry of Materials' _journal_page_first 2707 _journal_page_last 2715 _journal_paper_doi 10.1021/cm047741+ _journal_volume 17 _journal_year 2005 _chemical_formula_moiety 'B5 O12 Yb3' _chemical_formula_sum 'B5 O12 Yb3' _chemical_formula_weight 765.17 _chemical_melting_point ? _chemical_name_common Triytterbiumpentaborate _chemical_name_systematic Triytterbiumpentaborate _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2' _symmetry_space_group_name_H-M 'P m n a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_contact_author_address ; 'Department Chemie Ludwig-Maximilians-Universitaet Muenchen Butenandtstrasse 5-13 (Haus D) 81377 Muenchen Germany' ; _audit_contact_author_email hemch@cup.uni-muenchen.de _audit_contact_author_fax '+49 (0)89 2180 77440' _audit_contact_author_phone '+49 (0)89 2180 77443' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.774(3) _cell_length_b 4.5864(9) _cell_length_c 12.451(3) _cell_measurement_reflns_used 7337 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 35.5 _cell_measurement_theta_min 2.5 _cell_volume 729.5(3) _computing_molecular_graphics 'DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material 'enCIFer (Allen et al., 2004) and SHELXL97' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.950 _diffrn_measured_fraction_theta_max 0.930 _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_collimation 0.5 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0770 _diffrn_reflns_av_sigmaI/netI 0.0371 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9635 _diffrn_reflns_theta_full 32.15 _diffrn_reflns_theta_max 34.91 _diffrn_reflns_theta_min 3.19 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 38.232 _exptl_absorpt_correction_T_max 0.2861 _exptl_absorpt_correction_T_min 0.1204 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Herrendorf,B\"arnighausen,HABITUS, 1993/1997' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 6.967 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1324 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.035 _refine_diff_density_max 4.621 _refine_diff_density_min -2.715 _refine_diff_density_rms 0.637 _refine_ls_extinction_coef 0.0089(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_reflns 1551 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.182 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0445 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+3.3757P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0982 _refine_ls_wR_factor_ref 0.1084 _reflns_number_gt 1061 _reflns_number_total 1551 _reflns_threshold_expression >2sigma(I) _cod_duplicate_entry 4000577 _cod_data_source_file cm047741+si20041223_064541.cif _cod_data_source_block Yb3B5O12 _cod_original_sg_symbol_H-M Pmna _cod_database_code 1100927 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x, -y, -z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x, y, z' 'x-1/2, -y, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.13244(3) 0.0000 0.5000 0.00668(13) Uani 1 2 d S . . Yb2 Yb 0.36459(2) 0.00046(9) 0.69297(2) 0.00715(13) Uani 1 1 d . . . B1 B 0.3383(8) -0.5000 0.5000 0.0080(15) Uani 1 2 d S . . B2 B 0.2986(6) -0.5295(17) 0.8489(6) 0.0056(12) Uiso 1 1 d . . . B3 B 0.0000 0.456(2) 0.3508(11) 0.0080(19) Uani 1 2 d S . . B4 B 0.0000 0.542(2) 0.8740(9) 0.0057(17) Uiso 1 2 d S . . O1 O 0.0000 0.2388(15) 0.4295(8) 0.0075(13) Uani 1 2 d S . . O2 O 0.0000 0.2395(16) 0.8612(8) 0.0065(13) Uani 1 2 d S . . O3 O 0.2950(4) -0.2185(11) 0.8486(5) 0.0049(9) Uani 1 1 d . . . O4 O 0.4049(5) -0.6577(11) 0.8542(5) 0.0063(9) Uani 1 1 d . . . O5 O 0.4043(4) -0.6643(11) 0.4272(5) 0.0068(9) Uani 1 1 d . . . O6 O 0.2500 -0.6564(15) 0.7500 0.0049(12) Uani 1 2 d S . . O7 O 0.5000 -0.3032(15) 0.7368(7) 0.0052(12) Uiso 1 2 d S . . O8 O 0.2662(4) -0.6896(10) 0.5645(5) 0.0052(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0065(2) 0.00540(19) 0.0081(2) 0.00058(18) 0.000 0.000 Yb2 0.00652(17) 0.00540(16) 0.0095(2) -0.00070(13) 0.00024(8) 0.00010(13) B1 0.009(4) 0.004(3) 0.011(4) 0.000(5) 0.000 0.000 B3 0.012(5) 0.002(4) 0.010(5) -0.001(3) 0.000 0.000 O1 0.006(3) 0.003(3) 0.013(4) 0.003(2) 0.000 0.000 O2 0.004(3) 0.005(3) 0.010(4) -0.001(2) 0.000 0.000 O3 0.004(2) 0.0024(18) 0.008(3) 0.0018(15) 0.0025(16) 0.0009(16) O4 0.007(2) 0.0016(17) 0.010(3) 0.0019(16) 0.0021(18) -0.0001(17) O5 0.006(2) 0.0048(17) 0.009(3) 0.0005(17) 0.0040(19) 0.0029(15) O6 0.006(3) 0.004(2) 0.005(3) 0.000 -0.002(2) 0.000 O8 0.0033(17) 0.0007(17) 0.012(3) 0.0001(17) -0.0043(19) 0.0006(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _audit_author_name 'Emme, H.' 'Huppertz, H.' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Yb1 O1 79.4(3) 5_556 . ? O1 Yb1 O3 76.6(2) 5_556 4_556 ? O1 Yb1 O3 147.6(2) . 4_556 ? O1 Yb1 O3 147.6(2) 5_556 2_554 ? O1 Yb1 O3 76.6(2) . 2_554 ? O3 Yb1 O3 133.1(3) 4_556 2_554 ? O1 Yb1 O8 136.1(3) 5_556 1_565 ? O1 Yb1 O8 113.1(2) . 1_565 ? O3 Yb1 O8 72.31(19) 4_556 1_565 ? O3 Yb1 O8 74.2(2) 2_554 1_565 ? O1 Yb1 O8 113.1(2) 5_556 3_546 ? O1 Yb1 O8 136.1(3) . 3_546 ? O3 Yb1 O8 74.2(2) 4_556 3_546 ? O3 Yb1 O8 72.31(19) 2_554 3_546 ? O8 Yb1 O8 87.5(3) 1_565 3_546 ? O1 Yb1 O4 82.7(3) 5_556 4_566 ? O1 Yb1 O4 80.0(3) . 4_566 ? O3 Yb1 O4 75.70(19) 4_556 4_566 ? O3 Yb1 O4 113.72(19) 2_554 4_566 ? O8 Yb1 O4 60.2(2) 1_565 4_566 ? O8 Yb1 O4 141.2(2) 3_546 4_566 ? O1 Yb1 O4 80.0(3) 5_556 2_544 ? O1 Yb1 O4 82.7(3) . 2_544 ? O3 Yb1 O4 113.72(19) 4_556 2_544 ? O3 Yb1 O4 75.70(19) 2_554 2_544 ? O8 Yb1 O4 141.2(2) 1_565 2_544 ? O8 Yb1 O4 60.2(2) 3_546 2_544 ? O4 Yb1 O4 157.5(3) 4_566 2_544 ? O1 Yb1 B2 109.5(3) 5_556 4_566 ? O1 Yb1 B2 96.8(3) . 4_566 ? O3 Yb1 B2 71.6(2) 4_556 4_566 ? O3 Yb1 B2 94.7(2) 2_554 4_566 ? O8 Yb1 B2 30.7(2) 1_565 4_566 ? O8 Yb1 B2 115.7(2) 3_546 4_566 ? O4 Yb1 B2 29.4(2) 4_566 4_566 ? O4 Yb1 B2 170.2(2) 2_544 4_566 ? O1 Yb1 B2 96.8(3) 5_556 2_544 ? O1 Yb1 B2 109.5(3) . 2_544 ? O3 Yb1 B2 94.7(2) 4_556 2_544 ? O3 Yb1 B2 71.6(2) 2_554 2_544 ? O8 Yb1 B2 115.7(2) 1_565 2_544 ? O8 Yb1 B2 30.7(2) 3_546 2_544 ? O4 Yb1 B2 170.2(2) 4_566 2_544 ? O4 Yb1 B2 29.4(2) 2_544 2_544 ? B2 Yb1 B2 145.8(3) 4_566 2_544 ? O1 Yb1 B2 66.3(2) 5_556 4_556 ? O1 Yb1 B2 145.7(2) . 4_556 ? O3 Yb1 B2 23.96(19) 4_556 4_556 ? O3 Yb1 B2 133.96(19) 2_554 4_556 ? O8 Yb1 B2 93.33(19) 1_565 4_556 ? O8 Yb1 B2 62.8(2) 3_546 4_556 ? O4 Yb1 B2 96.0(2) 4_566 4_556 ? O4 Yb1 B2 90.2(2) 2_544 4_556 ? B2 Yb1 B2 95.5(2) 4_566 4_556 ? B2 Yb1 B2 75.0(2) 2_544 4_556 ? O1 Yb1 B2 145.7(2) 5_556 2_554 ? O1 Yb1 B2 66.3(2) . 2_554 ? O3 Yb1 B2 133.96(19) 4_556 2_554 ? O3 Yb1 B2 23.96(19) 2_554 2_554 ? O8 Yb1 B2 62.8(2) 1_565 2_554 ? O8 Yb1 B2 93.33(19) 3_546 2_554 ? O4 Yb1 B2 90.2(2) 4_566 2_554 ? O4 Yb1 B2 96.0(2) 2_544 2_554 ? B2 Yb1 B2 75.0(2) 4_566 2_554 ? B2 Yb1 B2 95.5(2) 2_544 2_554 ? B2 Yb1 B2 148.0(3) 4_556 2_554 ? O2 Yb2 O5 87.6(3) 6_657 3_546 ? O2 Yb2 O6 105.3(2) 6_657 1_565 ? O5 Yb2 O6 147.86(15) 3_546 1_565 ? O2 Yb2 O7 77.1(2) 6_657 . ? O5 Yb2 O7 64.1(3) 3_546 . ? O6 Yb2 O7 146.9(2) 1_565 . ? O2 Yb2 O3 148.4(3) 6_657 4_556 ? O5 Yb2 O3 75.49(19) 3_546 4_556 ? O6 Yb2 O3 78.67(16) 1_565 4_556 ? O7 Yb2 O3 116.9(2) . 4_556 ? O2 Yb2 O3 140.9(3) 6_657 . ? O5 Yb2 O3 110.3(2) 3_546 . ? O6 Yb2 O3 78.13(16) 1_565 . ? O7 Yb2 O3 80.2(2) . . ? O3 Yb2 O3 70.7(3) 4_556 . ? O2 Yb2 O8 85.0(2) 6_657 1_565 ? O5 Yb2 O8 94.6(2) 3_546 1_565 ? O6 Yb2 O8 58.43(15) 1_565 1_565 ? O7 Yb2 O8 152.3(2) . 1_565 ? O3 Yb2 O8 70.16(18) 4_556 1_565 ? O3 Yb2 O8 125.67(19) . 1_565 ? O2 Yb2 O4 77.0(3) 6_657 1_565 ? O5 Yb2 O4 154.09(19) 3_546 1_565 ? O6 Yb2 O4 57.74(14) 1_565 1_565 ? O7 Yb2 O4 91.9(2) . 1_565 ? O3 Yb2 O4 127.22(19) 4_556 1_565 ? O3 Yb2 O4 72.33(18) . 1_565 ? O8 Yb2 O4 104.63(18) 1_565 1_565 ? O2 Yb2 B4 78.2(2) 6_657 6_647 ? O5 Yb2 B4 31.4(2) 3_546 6_647 ? O6 Yb2 B4 176.5(2) 1_565 6_647 ? O7 Yb2 B4 32.9(3) . 6_647 ? O3 Yb2 B4 98.53(18) 4_556 6_647 ? O3 Yb2 B4 99.0(3) . 6_647 ? O8 Yb2 B4 122.8(3) 1_565 6_647 ? O4 Yb2 B4 123.5(2) 1_565 6_647 ? O2 Yb2 B2 93.6(3) 6_657 1_565 ? O5 Yb2 B2 176.4(2) 3_546 1_565 ? O6 Yb2 B2 28.57(15) 1_565 1_565 ? O7 Yb2 B2 119.5(3) . 1_565 ? O3 Yb2 B2 101.9(2) 4_556 1_565 ? O3 Yb2 B2 70.7(2) . 1_565 ? O8 Yb2 B2 82.2(2) 1_565 1_565 ? O4 Yb2 B2 29.4(2) 1_565 1_565 ? B4 Yb2 B2 152.2(2) 6_647 1_565 ? O2 Yb2 B2 97.8(2) 6_657 4_566 ? O5 Yb2 B2 122.4(2) 3_546 4_566 ? O6 Yb2 B2 28.16(15) 1_565 4_566 ? O7 Yb2 B2 172.0(2) . 4_566 ? O3 Yb2 B2 70.6(2) 4_556 4_566 ? O3 Yb2 B2 100.6(2) . 4_566 ? O8 Yb2 B2 30.4(2) 1_565 4_566 ? O4 Yb2 B2 80.82(19) 1_565 4_566 ? B4 Yb2 B2 152.7(3) 6_647 4_566 ? B2 Yb2 B2 54.1(3) 1_565 4_566 ? O2 Yb2 B4 22.0(2) 6_657 6_657 ? O5 Yb2 B4 104.2(2) 3_546 6_657 ? O6 Yb2 B4 83.65(19) 1_565 6_657 ? O7 Yb2 B4 97.39(17) . 6_657 ? O3 Yb2 B4 139.8(2) 4_556 6_657 ? O3 Yb2 B4 139.8(3) . 6_657 ? O8 Yb2 B4 69.78(19) 1_565 6_657 ? O4 Yb2 B4 67.6(2) 1_565 6_657 ? B4 Yb2 B4 99.88(15) 6_647 6_657 ? B2 Yb2 B4 76.1(2) 1_565 6_657 ? B2 Yb2 B4 76.77(18) 4_566 6_657 ? O5 B1 O5 108.9(8) 3_546 . ? O5 B1 O8 108.9(3) 3_546 . ? O5 B1 O8 113.0(3) . . ? O5 B1 O8 113.0(3) 3_546 3_546 ? O5 B1 O8 108.9(3) . 3_546 ? O8 B1 O8 104.2(7) . 3_546 ? O3 B2 O4 115.2(6) . . ? O3 B2 O6 112.0(6) . . ? O4 B2 O6 105.2(5) . . ? O3 B2 O8 117.3(6) . 4_556 ? O4 B2 O8 105.7(5) . 4_556 ? O6 B2 O8 99.6(5) . 4_556 ? O3 B2 Yb1 136.9(5) . 2_545 ? O4 B2 Yb1 54.3(3) . 2_545 ? O6 B2 Yb1 111.0(4) . 2_545 ? O8 B2 Yb1 51.4(3) 4_556 2_545 ? O3 B2 Yb2 136.1(5) . 1_545 ? O4 B2 Yb2 59.3(3) . 1_545 ? O6 B2 Yb2 46.3(3) . 1_545 ? O8 B2 Yb2 105.0(4) 4_556 1_545 ? Yb1 B2 Yb2 78.90(19) 2_545 1_545 ? O3 B2 Yb2 133.3(5) . 4_546 ? O4 B2 Yb2 110.8(4) . 4_546 ? O6 B2 Yb2 45.6(3) . 4_546 ? O8 B2 Yb2 54.3(3) 4_556 4_546 ? Yb1 B2 Yb2 78.39(19) 2_545 4_546 ? Yb2 B2 Yb2 64.90(16) 1_545 4_546 ? O4 B2 Yb1 91.3(4) . 2 ? O6 B2 Yb1 153.4(5) . 2 ? O8 B2 Yb1 95.6(4) 4_556 2 ? Yb1 B2 Yb1 95.5(2) 2_545 2 ? Yb2 B2 Yb1 147.5(3) 1_545 2 ? Yb2 B2 Yb1 145.9(3) 4_546 2 ? O4 B2 Yb2 94.9(4) . . ? O6 B2 Yb2 84.6(4) . . ? O8 B2 Yb2 156.8(5) 4_556 . ? Yb1 B2 Yb2 147.6(3) 2_545 . ? Yb2 B2 Yb2 94.5(2) 1_545 . ? Yb2 B2 Yb2 127.6(2) 4_546 . ? Yb1 B2 Yb2 73.11(17) 2 . ? O4 B2 Yb2 153.3(5) . 4_556 ? O6 B2 Yb2 83.9(4) . 4_556 ? O8 B2 Yb2 97.1(4) 4_556 4_556 ? Yb1 B2 Yb2 146.1(3) 2_545 4_556 ? Yb2 B2 Yb2 127.7(2) 1_545 4_556 ? Yb2 B2 Yb2 93.6(2) 4_546 4_556 ? Yb1 B2 Yb2 72.69(17) 2 4_556 ? Yb2 B2 Yb2 60.42(14) . 4_556 ? O1 B3 O4 114.4(7) . 2_554 ? O1 B3 O4 114.4(7) . 8 ? O4 B3 O4 105.3(7) 2_554 8 ? O1 B3 O7 108.4(8) . 2_554 ? O4 B3 O7 107.0(7) 2_554 2_554 ? O4 B3 O7 107.0(7) 8 2_554 ? O2 B4 O5 114.9(5) . 8_556 ? O2 B4 O5 114.9(5) . 2 ? O5 B4 O5 109.3(8) 8_556 2 ? O2 B4 O7 110.6(9) . 6_567 ? O5 B4 O7 102.9(5) 8_556 6_567 ? O5 B4 O7 102.9(5) 2 6_567 ? O2 B4 Yb2 134.4(4) . 4_566 ? O5 B4 Yb2 110.5(5) 8_556 4_566 ? O5 B4 Yb2 50.1(3) 2 4_566 ? O7 B4 Yb2 53.3(3) 6_567 4_566 ? O2 B4 Yb2 134.4(4) . 6_567 ? O5 B4 Yb2 50.1(3) 8_556 6_567 ? O5 B4 Yb2 110.5(5) 2 6_567 ? O7 B4 Yb2 53.3(3) 6_567 6_567 ? Yb2 B4 Yb2 74.8(3) 4_566 6_567 ? O5 B4 Yb2 87.9(3) 8_556 6_557 ? O5 B4 Yb2 149.5(5) 2 6_557 ? O7 B4 Yb2 97.2(5) 6_567 6_557 ? Yb2 B4 Yb2 147.2(4) 4_566 6_557 ? Yb2 B4 Yb2 99.88(15) 6_567 6_557 ? O5 B4 Yb2 149.5(5) 8_556 4_556 ? O5 B4 Yb2 87.9(3) 2 4_556 ? O7 B4 Yb2 97.2(5) 6_567 4_556 ? Yb2 B4 Yb2 99.88(15) 4_566 4_556 ? Yb2 B4 Yb2 147.2(4) 6_567 4_556 ? Yb2 B4 Yb2 66.8(2) 6_557 4_556 ? B3 O1 Yb1 129.43(18) . 5_556 ? B3 O1 Yb1 129.43(18) . . ? Yb1 O1 Yb1 100.6(3) 5_556 . ? B4 O2 Yb2 122.8(3) . 6_557 ? B4 O2 Yb2 122.8(3) . 4_556 ? Yb2 O2 Yb2 106.7(3) 6_557 4_556 ? B2 O3 Yb1 114.6(4) . 2 ? B2 O3 Yb2 117.3(5) . 4_556 ? Yb1 O3 Yb2 110.1(2) 2 4_556 ? B2 O3 Yb2 114.5(4) . . ? Yb1 O3 Yb2 109.4(2) 2 . ? Yb2 O3 Yb2 87.91(19) 4_556 . ? B2 O4 B3 119.1(6) . 2 ? B2 O4 Yb1 96.3(4) . 2_545 ? B3 O4 Yb1 124.4(6) 2 2_545 ? B2 O4 Yb2 91.3(4) . 1_545 ? B3 O4 Yb2 120.1(6) 2 1_545 ? Yb1 O4 Yb2 98.48(18) 2_545 1_545 ? B1 O5 B4 123.8(6) . 2_554 ? B1 O5 Yb2 130.8(5) . 3_546 ? B4 O5 Yb2 98.5(5) 2_554 3_546 ? B2 O6 B2 134.2(8) . 4_556 ? B2 O6 Yb2 106.3(3) . 4_546 ? B2 O6 Yb2 105.1(3) 4_556 4_546 ? B2 O6 Yb2 105.1(3) . 1_545 ? B2 O6 Yb2 106.3(3) 4_556 1_545 ? Yb2 O6 Yb2 91.9(2) 4_546 1_545 ? B4 O7 B3 126.6(7) 6_647 2 ? B4 O7 Yb2 93.8(4) 6_647 . ? B3 O7 Yb2 118.9(3) 2 . ? B4 O7 Yb2 93.8(4) 6_647 7_655 ? B3 O7 Yb2 118.9(3) 2 7_655 ? Yb2 O7 Yb2 98.3(3) . 7_655 ? B1 O8 B2 115.3(4) . 4_556 ? B1 O8 Yb1 127.7(4) . 1_545 ? B2 O8 Yb1 97.8(4) 4_556 1_545 ? B1 O8 Yb2 111.5(4) . 1_545 ? B2 O8 Yb2 95.4(4) 4_556 1_545 ? Yb1 O8 Yb2 103.89(18) 1_545 1_545 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1 2.198(5) 5_556 ? Yb1 O1 2.198(5) . ? Yb1 O3 2.327(6) 4_556 ? Yb1 O3 2.327(6) 2_554 ? Yb1 O8 2.365(5) 1_565 ? Yb1 O8 2.365(5) 3_546 ? Yb1 O4 2.447(6) 4_566 ? Yb1 O4 2.447(6) 2_544 ? Yb1 B2 2.996(8) 4_566 ? Yb1 B2 2.996(8) 2_544 ? Yb1 B2 3.196(8) 4_556 ? Yb1 B2 3.196(8) 2_554 ? Yb2 O2 2.156(5) 6_657 ? Yb2 O5 2.208(6) 3_546 ? Yb2 O6 2.264(5) 1_565 ? Yb2 O7 2.287(5) . ? Yb2 O3 2.331(6) 4_556 ? Yb2 O3 2.357(6) . ? Yb2 O8 2.481(5) 1_565 ? Yb2 O4 2.599(6) 1_565 ? Yb2 B4 2.847(8) 6_647 ? Yb2 B2 3.021(8) 1_565 ? Yb2 B2 3.043(8) 4_566 ? Yb2 B4 3.141(9) 6_657 ? B1 O5 1.449(8) 3_546 ? B1 O5 1.449(8) . ? B1 O8 1.500(9) . ? B1 O8 1.500(9) 3_546 ? B2 O3 1.427(10) . ? B2 O4 1.481(10) . ? B2 O6 1.496(8) . ? B2 O8 1.545(10) 4_556 ? B2 Yb1 2.996(8) 2_545 ? B2 Yb2 3.021(8) 1_545 ? B2 Yb2 3.043(8) 4_546 ? B2 Yb1 3.196(8) 2 ? B2 Yb2 3.244(8) 4_556 ? B3 O1 1.397(14) . ? B3 O4 1.529(9) 2_554 ? B3 O4 1.529(8) 8 ? B3 O7 1.582(15) 2_554 ? B4 O2 1.398(13) . ? B4 O5 1.499(8) 8_556 ? B4 O5 1.499(9) 2 ? B4 O7 1.552(14) 6_567 ? B4 Yb2 2.847(8) 4_566 ? B4 Yb2 2.847(8) 6_567 ? B4 Yb2 3.141(9) 6_557 ? B4 Yb2 3.141(9) 4_556 ? O1 Yb1 2.198(5) 5_556 ? O2 Yb2 2.156(5) 6_557 ? O2 Yb2 2.156(5) 4_556 ? O3 Yb1 2.327(6) 2 ? O3 Yb2 2.331(6) 4_556 ? O4 B3 1.529(9) 2 ? O4 Yb1 2.447(6) 2_545 ? O4 Yb2 2.599(6) 1_545 ? O5 B4 1.499(8) 2_554 ? O5 Yb2 2.208(6) 3_546 ? O6 B2 1.496(8) 4_556 ? O6 Yb2 2.264(5) 4_546 ? O6 Yb2 2.264(5) 1_545 ? O7 B4 1.552(14) 6_647 ? O7 B3 1.582(15) 2 ? O7 Yb2 2.287(5) 7_655 ? O8 B2 1.545(10) 4_556 ? O8 Yb1 2.365(5) 1_545 ? O8 Yb2 2.481(5) 1_545 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Yb2 B2 O3 104.0(6) 6_657 . . . ? O5 Yb2 B2 O3 -174.0(5) 3_546 . . . ? O6 Yb2 B2 O3 -25.8(5) 1_565 . . . ? O7 Yb2 B2 O3 122.9(5) . . . . ? O3 Yb2 B2 O3 -98.5(5) 4_556 . . . ? O8 Yb2 B2 O3 -80.9(5) 1_565 . . . ? O4 Yb2 B2 O3 31.9(5) 1_565 . . . ? B4 Yb2 B2 O3 155.7(5) 6_647 . . . ? B2 Yb2 B2 O3 2.6(6) 1_565 . . . ? B2 Yb2 B2 O3 -49.0(5) 4_566 . . . ? B4 Yb2 B2 O3 69.5(7) 6_657 . . . ? O2 Yb2 B2 O4 -19.0(6) 6_657 . . . ? O5 Yb2 B2 O4 62.9(4) 3_546 . . . ? O6 Yb2 B2 O4 -148.8(4) 1_565 . . . ? O7 Yb2 B2 O4 -0.1(4) . . . . ? O3 Yb2 B2 O4 138.5(4) 4_556 . . . ? O3 Yb2 B2 O4 -123.0(7) . . . . ? O8 Yb2 B2 O4 156.1(4) 1_565 . . . ? O4 Yb2 B2 O4 -91.1(4) 1_565 . . . ? B4 Yb2 B2 O4 32.7(4) 6_647 . . . ? B2 Yb2 B2 O4 -120.5(3) 1_565 . . . ? B2 Yb2 B2 O4 -172.0(4) 4_566 . . . ? B4 Yb2 B2 O4 -53.6(7) 6_657 . . . ? O2 Yb2 B2 O6 -123.9(5) 6_657 . . . ? O5 Yb2 B2 O6 -41.9(3) 3_546 . . . ? O6 Yb2 B2 O6 106.3(3) 1_565 . . . ? O7 Yb2 B2 O6 -105.0(4) . . . . ? O3 Yb2 B2 O6 33.6(3) 4_556 . . . ? O3 Yb2 B2 O6 132.1(7) . . . . ? O8 Yb2 B2 O6 51.2(4) 1_565 . . . ? O4 Yb2 B2 O6 164.0(3) 1_565 . . . ? B4 Yb2 B2 O6 -72.2(3) 6_647 . . . ? B2 Yb2 B2 O6 134.7(2) 1_565 . . . ? B2 Yb2 B2 O6 83.1(4) 4_566 . . . ? B4 Yb2 B2 O6 -158.4(4) 6_657 . . . ? O2 Yb2 B2 O8 134.1(12) 6_657 . . 4_556 ? O5 Yb2 B2 O8 -143.9(12) 3_546 . . 4_556 ? O6 Yb2 B2 O8 4.4(12) 1_565 . . 4_556 ? O7 Yb2 B2 O8 153.1(12) . . . 4_556 ? O3 Yb2 B2 O8 -68.3(12) 4_556 . . 4_556 ? O3 Yb2 B2 O8 30.1(10) . . . 4_556 ? O8 Yb2 B2 O8 -50.8(13) 1_565 . . 4_556 ? O4 Yb2 B2 O8 62.0(12) 1_565 . . 4_556 ? B4 Yb2 B2 O8 -174.1(12) 6_647 . . 4_556 ? B2 Yb2 B2 O8 32.7(13) 1_565 . . 4_556 ? B2 Yb2 B2 O8 -18.9(12) 4_566 . . 4_556 ? B4 Yb2 B2 O8 99.6(12) 6_657 . . 4_556 ? O2 Yb2 B2 Yb1 -2.3(7) 6_657 . . 2_545 ? O5 Yb2 B2 Yb1 79.7(5) 3_546 . . 2_545 ? O6 Yb2 B2 Yb1 -132.1(5) 1_565 . . 2_545 ? O7 Yb2 B2 Yb1 16.7(5) . . . 2_545 ? O3 Yb2 B2 Yb1 155.3(6) 4_556 . . 2_545 ? O3 Yb2 B2 Yb1 -106.3(7) . . . 2_545 ? O8 Yb2 B2 Yb1 172.8(4) 1_565 . . 2_545 ? O4 Yb2 B2 Yb1 -74.4(5) 1_565 . . 2_545 ? B4 Yb2 B2 Yb1 49.4(5) 6_647 . . 2_545 ? B2 Yb2 B2 Yb1 -103.7(5) 1_565 . . 2_545 ? B2 Yb2 B2 Yb1 -155.3(5) 4_566 . . 2_545 ? B4 Yb2 B2 Yb1 -36.8(8) 6_657 . . 2_545 ? O2 Yb2 B2 Yb2 -78.6(4) 6_657 . . 1_545 ? O5 Yb2 B2 Yb2 3.4(2) 3_546 . . 1_545 ? O6 Yb2 B2 Yb2 151.66(15) 1_565 . . 1_545 ? O7 Yb2 B2 Yb2 -59.6(3) . . . 1_545 ? O3 Yb2 B2 Yb2 79.0(2) 4_556 . . 1_545 ? O3 Yb2 B2 Yb2 177.4(6) . . . 1_545 ? O8 Yb2 B2 Yb2 96.5(3) 1_565 . . 1_545 ? O4 Yb2 B2 Yb2 -150.7(2) 1_565 . . 1_545 ? B4 Yb2 B2 Yb2 -26.8(2) 6_647 . . 1_545 ? B2 Yb2 B2 Yb2 180.0 1_565 . . 1_545 ? B2 Yb2 B2 Yb2 128.4(3) 4_566 . . 1_545 ? B4 Yb2 B2 Yb2 -113.1(4) 6_657 . . 1_545 ? O2 Yb2 B2 Yb2 -140.1(4) 6_657 . . 4_546 ? O5 Yb2 B2 Yb2 -58.1(3) 3_546 . . 4_546 ? O6 Yb2 B2 Yb2 90.1(3) 1_565 . . 4_546 ? O7 Yb2 B2 Yb2 -121.2(4) . . . 4_546 ? O3 Yb2 B2 Yb2 17.4(3) 4_556 . . 4_546 ? O3 Yb2 B2 Yb2 115.9(6) . . . 4_546 ? O8 Yb2 B2 Yb2 35.0(4) 1_565 . . 4_546 ? O4 Yb2 B2 Yb2 147.8(3) 1_565 . . 4_546 ? B4 Yb2 B2 Yb2 -88.4(3) 6_647 . . 4_546 ? B2 Yb2 B2 Yb2 118.5(3) 1_565 . . 4_546 ? B2 Yb2 B2 Yb2 66.9(4) 4_566 . . 4_546 ? B4 Yb2 B2 Yb2 -174.6(3) 6_657 . . 4_546 ? O2 Yb2 B2 Yb1 70.8(4) 6_657 . . 2 ? O5 Yb2 B2 Yb1 152.78(18) 3_546 . . 2 ? O6 Yb2 B2 Yb1 -58.97(13) 1_565 . . 2 ? O7 Yb2 B2 Yb1 89.7(2) . . . 2 ? O3 Yb2 B2 Yb1 -131.7(2) 4_556 . . 2 ? O3 Yb2 B2 Yb1 -33.2(4) . . . 2 ? O8 Yb2 B2 Yb1 -114.1(2) 1_565 . . 2 ? O4 Yb2 B2 Yb1 -1.30(17) 1_565 . . 2 ? B4 Yb2 B2 Yb1 122.5(2) 6_647 . . 2 ? B2 Yb2 B2 Yb1 -30.6(3) 1_565 . . 2 ? B2 Yb2 B2 Yb1 -82.20(14) 4_566 . . 2 ? B4 Yb2 B2 Yb1 36.3(5) 6_657 . . 2 ? O2 Yb2 B2 Yb2 150.1(4) 6_657 . . 4_556 ? O5 Yb2 B2 Yb2 -127.90(16) 3_546 . . 4_556 ? O6 Yb2 B2 Yb2 20.35(11) 1_565 . . 4_556 ? O7 Yb2 B2 Yb2 169.1(3) . . . 4_556 ? O3 Yb2 B2 Yb2 -52.35(16) 4_556 . . 4_556 ? O3 Yb2 B2 Yb2 46.1(4) . . . 4_556 ? O8 Yb2 B2 Yb2 -34.8(3) 1_565 . . 4_556 ? O4 Yb2 B2 Yb2 78.02(15) 1_565 . . 4_556 ? B4 Yb2 B2 Yb2 -158.2(2) 6_647 . . 4_556 ? B2 Yb2 B2 Yb2 48.7(2) 1_565 . . 4_556 ? B2 Yb2 B2 Yb2 -2.87(16) 4_566 . . 4_556 ? B4 Yb2 B2 Yb2 115.6(4) 6_657 . . 4_556 ? O4 B3 O1 Yb1 155.6(5) 2_554 . . 5_556 ? O4 B3 O1 Yb1 34.1(13) 8 . . 5_556 ? O7 B3 O1 Yb1 -85.1(7) 2_554 . . 5_556 ? O4 B3 O1 Yb1 -34.1(13) 2_554 . . . ? O4 B3 O1 Yb1 -155.6(5) 8 . . . ? O7 B3 O1 Yb1 85.1(7) 2_554 . . . ? O1 Yb1 O1 B3 -172.4(11) 5_556 . . . ? O3 Yb1 O1 B3 145.0(8) 4_556 . . . ? O3 Yb1 O1 B3 -14.3(9) 2_554 . . . ? O8 Yb1 O1 B3 51.8(10) 1_565 . . . ? O8 Yb1 O1 B3 -60.1(10) 3_546 . . . ? O4 Yb1 O1 B3 103.2(9) 4_566 . . . ? O4 Yb1 O1 B3 -91.2(9) 2_544 . . . ? B2 Yb1 O1 B3 78.9(9) 4_566 . . . ? B2 Yb1 O1 B3 -78.9(9) 2_544 . . . ? B2 Yb1 O1 B3 -170.8(7) 4_556 . . . ? B2 Yb1 O1 B3 8.6(8) 2_554 . . . ? O1 Yb1 O1 Yb1 0.0 5_556 . . 5_556 ? O3 Yb1 O1 Yb1 -42.6(6) 4_556 . . 5_556 ? O3 Yb1 O1 Yb1 158.1(3) 2_554 . . 5_556 ? O8 Yb1 O1 Yb1 -135.8(3) 1_565 . . 5_556 ? O8 Yb1 O1 Yb1 112.3(3) 3_546 . . 5_556 ? O4 Yb1 O1 Yb1 -84.4(3) 4_566 . . 5_556 ? O4 Yb1 O1 Yb1 81.2(3) 2_544 . . 5_556 ? B2 Yb1 O1 Yb1 -108.7(3) 4_566 . . 5_556 ? B2 Yb1 O1 Yb1 93.5(3) 2_544 . . 5_556 ? B2 Yb1 O1 Yb1 1.6(7) 4_556 . . 5_556 ? B2 Yb1 O1 Yb1 -179.0(4) 2_554 . . 5_556 ? O5 B4 O2 Yb2 43.4(12) 8_556 . . 6_557 ? O5 B4 O2 Yb2 171.5(6) 2 . . 6_557 ? O7 B4 O2 Yb2 -72.5(6) 6_567 . . 6_557 ? Yb2 B4 O2 Yb2 -130.8(4) 4_566 . . 6_557 ? Yb2 B4 O2 Yb2 -14.3(13) 6_567 . . 6_557 ? Yb2 B4 O2 Yb2 -145.1(12) 4_556 . . 6_557 ? O5 B4 O2 Yb2 -171.5(6) 8_556 . . 4_556 ? O5 B4 O2 Yb2 -43.4(12) 2 . . 4_556 ? O7 B4 O2 Yb2 72.5(6) 6_567 . . 4_556 ? Yb2 B4 O2 Yb2 14.3(13) 4_566 . . 4_556 ? Yb2 B4 O2 Yb2 130.8(4) 6_567 . . 4_556 ? Yb2 B4 O2 Yb2 145.1(12) 6_557 . . 4_556 ? O4 B2 O3 Yb1 -60.3(7) . . . 2 ? O6 B2 O3 Yb1 179.5(3) . . . 2 ? O8 B2 O3 Yb1 65.2(7) 4_556 . . 2 ? Yb1 B2 O3 Yb1 3.5(9) 2_545 . . 2 ? Yb2 B2 O3 Yb1 -131.4(5) 1_545 . . 2 ? Yb2 B2 O3 Yb1 130.6(5) 4_546 . . 2 ? Yb2 B2 O3 Yb1 -127.7(5) . . . 2 ? Yb2 B2 O3 Yb1 131.4(6) 4_556 . . 2 ? O4 B2 O3 Yb2 168.4(4) . . . 4_556 ? O6 B2 O3 Yb2 48.2(7) . . . 4_556 ? O8 B2 O3 Yb2 -66.1(7) 4_556 . . 4_556 ? Yb1 B2 O3 Yb2 -127.8(5) 2_545 . . 4_556 ? Yb2 B2 O3 Yb2 97.3(7) 1_545 . . 4_556 ? Yb2 B2 O3 Yb2 -0.7(8) 4_546 . . 4_556 ? Yb1 B2 O3 Yb2 -131.4(6) 2 . . 4_556 ? Yb2 B2 O3 Yb2 101.0(5) . . . 4_556 ? O4 B2 O3 Yb2 67.4(7) . . . . ? O6 B2 O3 Yb2 -52.8(7) . . . . ? O8 B2 O3 Yb2 -167.1(4) 4_556 . . . ? Yb1 B2 O3 Yb2 131.2(5) 2_545 . . . ? Yb2 B2 O3 Yb2 -3.7(9) 1_545 . . . ? Yb2 B2 O3 Yb2 -101.7(6) 4_546 . . . ? Yb1 B2 O3 Yb2 127.7(5) 2 . . . ? Yb2 B2 O3 Yb2 -101.0(5) 4_556 . . . ? O2 Yb2 O3 B2 -106.3(6) 6_657 . . . ? O5 Yb2 O3 B2 6.4(5) 3_546 . . . ? O6 Yb2 O3 B2 154.0(5) 1_565 . . . ? O7 Yb2 O3 B2 -51.1(5) . . . . ? O3 Yb2 O3 B2 72.0(4) 4_556 . . . ? O8 Yb2 O3 B2 118.1(5) 1_565 . . . ? O4 Yb2 O3 B2 -146.3(5) 1_565 . . . ? B4 Yb2 O3 B2 -23.9(5) 6_647 . . . ? B2 Yb2 O3 B2 -177.3(6) 1_565 . . . ? B2 Yb2 O3 B2 137.0(4) 4_566 . . . ? B4 Yb2 O3 B2 -141.0(4) 6_657 . . . ? O2 Yb2 O3 Yb1 23.9(4) 6_657 . . 2 ? O5 Yb2 O3 Yb1 136.6(2) 3_546 . . 2 ? O6 Yb2 O3 Yb1 -75.73(19) 1_565 . . 2 ? O7 Yb2 O3 Yb1 79.1(3) . . . 2 ? O3 Yb2 O3 Yb1 -157.7(2) 4_556 . . 2 ? O8 Yb2 O3 Yb1 -111.7(2) 1_565 . . 2 ? O4 Yb2 O3 Yb1 -16.1(2) 1_565 . . 2 ? B4 Yb2 O3 Yb1 106.3(2) 6_647 . . 2 ? B2 Yb2 O3 Yb1 -47.0(2) 1_565 . . 2 ? B2 Yb2 O3 Yb1 -92.8(2) 4_566 . . 2 ? B4 Yb2 O3 Yb1 -10.8(4) 6_657 . . 2 ? O2 Yb2 O3 Yb2 134.5(3) 6_657 . . 4_556 ? O5 Yb2 O3 Yb2 -112.83(19) 3_546 . . 4_556 ? O6 Yb2 O3 Yb2 34.82(13) 1_565 . . 4_556 ? O7 Yb2 O3 Yb2 -170.4(2) . . . 4_556 ? O3 Yb2 O3 Yb2 -47.2(2) 4_556 . . 4_556 ? O8 Yb2 O3 Yb2 -1.1(3) 1_565 . . 4_556 ? O4 Yb2 O3 Yb2 94.45(19) 1_565 . . 4_556 ? B4 Yb2 O3 Yb2 -143.15(19) 6_647 . . 4_556 ? B2 Yb2 O3 Yb2 63.51(19) 1_565 . . 4_556 ? B2 Yb2 O3 Yb2 17.8(2) 4_566 . . 4_556 ? B4 Yb2 O3 Yb2 99.8(3) 6_657 . . 4_556 ? O3 B2 O4 B3 -4.3(10) . . . 2 ? O6 B2 O4 B3 119.5(8) . . . 2 ? O8 B2 O4 B3 -135.6(8) 4_556 . . 2 ? Yb1 B2 O4 B3 -135.3(8) 2_545 . . 2 ? Yb2 B2 O4 B3 126.0(8) 1_545 . . 2 ? Yb2 B2 O4 B3 167.2(7) 4_546 . . 2 ? Yb1 B2 O4 B3 -39.4(8) 2 . . 2 ? Yb2 B2 O4 B3 33.7(8) . . . 2 ? Yb2 B2 O4 B3 12.4(15) 4_556 . . 2 ? O3 B2 O4 Yb1 131.0(5) . . . 2_545 ? O6 B2 O4 Yb1 -105.2(5) . . . 2_545 ? O8 B2 O4 Yb1 -0.3(5) 4_556 . . 2_545 ? Yb2 B2 O4 Yb1 -98.7(2) 1_545 . . 2_545 ? Yb2 B2 O4 Yb1 -57.5(4) 4_546 . . 2_545 ? Yb1 B2 O4 Yb1 95.9(2) 2 . . 2_545 ? Yb2 B2 O4 Yb1 169.04(19) . . . 2_545 ? Yb2 B2 O4 Yb1 147.7(9) 4_556 . . 2_545 ? O3 B2 O4 Yb2 -130.3(5) . . . 1_545 ? O6 B2 O4 Yb2 -6.5(5) . . . 1_545 ? O8 B2 O4 Yb2 98.4(5) 4_556 . . 1_545 ? Yb1 B2 O4 Yb2 98.7(2) 2_545 . . 1_545 ? Yb2 B2 O4 Yb2 41.2(3) 4_546 . . 1_545 ? Yb1 B2 O4 Yb2 -165.43(19) 2 . . 1_545 ? Yb2 B2 O4 Yb2 -92.3(2) . . . 1_545 ? Yb2 B2 O4 Yb2 -113.6(9) 4_556 . . 1_545 ? O5 B1 O5 B4 -43.3(6) 3_546 . . 2_554 ? O8 B1 O5 B4 -164.4(7) . . . 2_554 ? O8 B1 O5 B4 80.3(8) 3_546 . . 2_554 ? O5 B1 O5 Yb2 172.1(5) 3_546 . . 3_546 ? O8 B1 O5 Yb2 51.0(7) . . . 3_546 ? O8 B1 O5 Yb2 -64.3(6) 3_546 . . 3_546 ? O3 B2 O6 B2 1.7(9) . . . 4_556 ? O4 B2 O6 B2 -124.1(5) . . . 4_556 ? O8 B2 O6 B2 126.5(5) 4_556 . . 4_556 ? Yb1 B2 O6 B2 178.8(4) 2_545 . . 4_556 ? Yb2 B2 O6 B2 -131.9(6) 1_545 . . 4_556 ? Yb2 B2 O6 B2 131.5(6) 4_546 . . 4_556 ? Yb1 B2 O6 B2 2.4(8) 2 . . 4_556 ? Yb2 B2 O6 B2 -30.5(6) . . . 4_556 ? Yb2 B2 O6 B2 30.3(6) 4_556 . . 4_556 ? O3 B2 O6 Yb2 -129.8(5) . . . 4_546 ? O4 B2 O6 Yb2 104.3(5) . . . 4_546 ? O8 B2 O6 Yb2 -5.0(5) 4_556 . . 4_546 ? Yb1 B2 O6 Yb2 47.3(4) 2_545 . . 4_546 ? Yb2 B2 O6 Yb2 96.6(4) 1_545 . . 4_546 ? Yb1 B2 O6 Yb2 -129.1(9) 2 . . 4_546 ? Yb2 B2 O6 Yb2 -161.98(19) . . . 4_546 ? Yb2 B2 O6 Yb2 -101.2(2) 4_556 . . 4_546 ? O3 B2 O6 Yb2 133.6(5) . . . 1_545 ? O4 B2 O6 Yb2 7.7(6) . . . 1_545 ? O8 B2 O6 Yb2 -101.6(4) 4_556 . . 1_545 ? Yb1 B2 O6 Yb2 -49.3(4) 2_545 . . 1_545 ? Yb2 B2 O6 Yb2 -96.6(4) 4_546 . . 1_545 ? Yb1 B2 O6 Yb2 134.3(9) 2 . . 1_545 ? Yb2 B2 O6 Yb2 101.4(2) . . . 1_545 ? Yb2 B2 O6 Yb2 162.18(19) 4_556 . . 1_545 ? O2 Yb2 O7 B4 -88.2(4) 6_657 . . 6_647 ? O5 Yb2 O7 B4 5.5(4) 3_546 . . 6_647 ? O6 Yb2 O7 B4 173.5(4) 1_565 . . 6_647 ? O3 Yb2 O7 B4 61.5(4) 4_556 . . 6_647 ? O3 Yb2 O7 B4 123.9(4) . . . 6_647 ? O8 Yb2 O7 B4 -37.0(6) 1_565 . . 6_647 ? O4 Yb2 O7 B4 -164.4(4) 1_565 . . 6_647 ? B2 Yb2 O7 B4 -175.0(4) 1_565 . . 6_647 ? B4 Yb2 O7 B4 -96.8(5) 6_657 . . 6_647 ? O2 Yb2 O7 B3 135.9(6) 6_657 . . 2 ? O5 Yb2 O7 B3 -130.5(6) 3_546 . . 2 ? O6 Yb2 O7 B3 37.6(7) 1_565 . . 2 ? O3 Yb2 O7 B3 -74.4(6) 4_556 . . 2 ? O3 Yb2 O7 B3 -12.1(5) . . . 2 ? O8 Yb2 O7 B3 -172.9(5) 1_565 . . 2 ? O4 Yb2 O7 B3 59.6(6) 1_565 . . 2 ? B4 Yb2 O7 B3 -136.0(7) 6_647 . . 2 ? B2 Yb2 O7 B3 49.1(6) 1_565 . . 2 ? B4 Yb2 O7 B3 127.3(6) 6_657 . . 2 ? O2 Yb2 O7 Yb2 6.2(3) 6_657 . . 7_655 ? O5 Yb2 O7 Yb2 99.9(3) 3_546 . . 7_655 ? O6 Yb2 O7 Yb2 -92.1(4) 1_565 . . 7_655 ? O3 Yb2 O7 Yb2 155.9(2) 4_556 . . 7_655 ? O3 Yb2 O7 Yb2 -141.7(3) . . . 7_655 ? O8 Yb2 O7 Yb2 57.4(5) 1_565 . . 7_655 ? O4 Yb2 O7 Yb2 -70.0(3) 1_565 . . 7_655 ? B4 Yb2 O7 Yb2 94.4(5) 6_647 . . 7_655 ? B2 Yb2 O7 Yb2 -80.6(3) 1_565 . . 7_655 ? B4 Yb2 O7 Yb2 -2.4(3) 6_657 . . 7_655 ? O5 B1 O8 B2 53.4(7) 3_546 . . 4_556 ? O5 B1 O8 B2 174.4(5) . . . 4_556 ? O8 B1 O8 B2 -67.5(4) 3_546 . . 4_556 ? O5 B1 O8 Yb1 177.1(4) 3_546 . . 1_545 ? O5 B1 O8 Yb1 -61.9(7) . . . 1_545 ? O8 B1 O8 Yb1 56.2(3) 3_546 . . 1_545 ? O5 B1 O8 Yb2 -53.9(5) 3_546 . . 1_545 ? O5 B1 O8 Yb2 67.2(6) . . . 1_545 ? O8 B1 O8 Yb2 -174.8(4) 3_546 . . 1_545 ?