#------------------------------------------------------------------------------ #$Date: 2019-10-15 03:14:54 +0300 (Tue, 15 Oct 2019) $ #$Revision: 219340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/24/1552439.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_1552439 loop_ _publ_author_name 'Yu, Pengyuan' 'Shen, Wangqiang' 'Bao, Lipiao' 'Pan, Changwang' 'Slanina, Zdenek' 'Lu, Xing' _publ_section_title ; Trapping an unprecedented Ti3C3 unit into the icosahedral C80 fullerene: A crystallographic survey ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC04315B _journal_year 2019 _chemical_formula_sum 'Al3 Pd2 Yb' _chemical_formula_weight 466.8 _space_group_IT_number 191 _space_group_name_Hall '-P 6 2' _space_group_name_H-M_alt 'P 6/m m m' _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 191 _symmetry_space_group_name_Hall '-P 6 2' _symmetry_space_group_name_H-M 'P 6/m m m' _audit_update_record ; 2019-04-17 deposited with the CCDC. 2019-10-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 9.2956(7) _cell_length_b 9.2956(7) _cell_length_c 4.2016(3) _cell_measurement_reflns_used 9042 _cell_measurement_temperature 300 _cell_measurement_theta_max 36.51 _cell_measurement_theta_min 2.54 _cell_volume 314.41(4) _diffrn_ambient_temperature 300 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Stoe StadiVari' _diffrn_measurement_method '??integration method??' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_unetI/netI 0.0042 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4478 _diffrn_reflns_theta_full 35.69 _diffrn_reflns_theta_max 35.69 _diffrn_reflns_theta_min 2.53 _exptl_absorpt_coefficient_mu 31.0 _exptl_absorpt_correction_T_max 0.4913 _exptl_absorpt_correction_T_min 0.1130 _exptl_absorpt_correction_type numerical _exptl_crystal_colour silver _exptl_crystal_density_diffrn 7.40 _exptl_crystal_description plate _exptl_crystal_F_000 603 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.025 _refine_diff_density_max 1.48 _refine_diff_density_min -2.55 _refine_ls_extinction_coef 890(40) _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.62 _refine_ls_goodness_of_fit_ref 1.61 _refine_ls_number_constraints 0 _refine_ls_number_parameters 17 _refine_ls_number_reflns 332 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0176 _refine_ls_R_factor_gt 0.0166 _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.0388 _reflns_number_gt 324 _reflns_number_total 332 _reflns_threshold_expression I>3\s(I) _cod_data_source_file c9sc04315b2.cif _cod_data_source_block I_CCDC11 _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_sg_symbol_Hall '-P 6;-2' _cod_original_formula_sum 'Al3 Pd2 Yb1' _cod_database_code 1552439 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z 5 y,-x+y,z 6 x-y,x,z 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z 11 -x+y,y,-z 12 x,x-y,-z 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z 17 -y,x-y,-z 18 -x+y,-x,-z 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z 23 x-y,-y,z 24 -x,-x+y,z 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 Yb1 Yb 0.333333 0.666667 0.5 Uani 0.01574(8) 2 1 d Yb2 Yb 0 0 0 Uani 0.01849(11) 1 1 d Pd Pd 0.185995(19) 0.37199(4) 0 Uani 0.01457(10) 6 1 d Al1 Al 0.30440(15) 0 0.5 Uani 0.0161(3) 6 1 d Al2 Al 0.5 0 0 Uani 0.0160(5) 3 1 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 Yb1 Yb 0.01465(11) 0.01465(11) 0.01791(14) 0.00733(5) 0 0 Yb2 Yb 0.01569(13) 0.01569(13) 0.02410(20) 0.00785(6) 0 0 Pd Pd 0.01398(12) 0.01599(14) 0.01440(13) 0.00799(7) 0 0 Al1 Al 0.0182(4) 0.0147(5) 0.0141(4) 0.0073(2) 0 0 Al2 Al 0.0140(5) 0.0173(7) 0.0177(6) 0.0086(4) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Pd -0.9988 1.0072 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Yb -0.3850 5.5486 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Pd Yb1 Pd . 1_556 83.055(9) Pd Yb1 Pd . 2_665 80.833(9) Pd Yb1 Pd . 2_666 136.036(10) Pd Yb1 Pd . 3_565 80.833(8) Pd Yb1 Pd . 3_566 136.036(8) Pd Yb1 Al1 . 1_565 128.299(13) Pd Yb1 Al1 . 2_555 47.658(10) Pd Yb1 Al1 . 3_665 93.083(17) Pd Yb1 Al1 . 4_665 128.299(12) Pd Yb1 Al1 . 5_565 93.083(16) Pd Yb1 Al1 . 6_555 47.658(12) Pd Yb1 Al2 . 1_565 100.415(8) Pd Yb1 Al2 . 1_566 176.529(4) Pd Yb1 Al2 . 2_555 45.297(6) Pd Yb1 Al2 . 2_556 96.543(7) Pd Yb1 Al2 . 3_665 45.297(6) Pd Yb1 Al2 . 3_666 96.543(8) Pd Yb1 Pd 1_556 2_665 136.036(10) Pd Yb1 Pd 1_556 2_666 80.833(9) Pd Yb1 Pd 1_556 3_565 136.036(8) Pd Yb1 Pd 1_556 3_566 80.833(8) Pd Yb1 Al1 1_556 1_565 128.299(13) Pd Yb1 Al1 1_556 2_555 47.658(10) Pd Yb1 Al1 1_556 3_665 93.083(17) Pd Yb1 Al1 1_556 4_665 128.299(12) Pd Yb1 Al1 1_556 5_565 93.083(16) Pd Yb1 Al1 1_556 6_555 47.658(12) Pd Yb1 Al2 1_556 1_565 176.529(4) Pd Yb1 Al2 1_556 1_566 100.415(8) Pd Yb1 Al2 1_556 2_555 96.543(7) Pd Yb1 Al2 1_556 2_556 45.297(6) Pd Yb1 Al2 1_556 3_665 96.543(8) Pd Yb1 Al2 1_556 3_666 45.297(6) Pd Yb1 Pd 2_665 2_666 83.055(9) Pd Yb1 Pd 2_665 3_565 80.833(10) Pd Yb1 Pd 2_665 3_566 136.036(9) Pd Yb1 Al1 2_665 1_565 93.083(17) Pd Yb1 Al1 2_665 2_555 128.299(12) Pd Yb1 Al1 2_665 3_665 47.658(12) Pd Yb1 Al1 2_665 4_665 47.658(11) Pd Yb1 Al1 2_665 5_565 128.299(13) Pd Yb1 Al1 2_665 6_555 93.083(18) Pd Yb1 Al2 2_665 1_565 45.297(8) Pd Yb1 Al2 2_665 1_566 96.543(8) Pd Yb1 Al2 2_665 2_555 100.415(8) Pd Yb1 Al2 2_665 2_556 176.529(4) Pd Yb1 Al2 2_665 3_665 45.297(9) Pd Yb1 Al2 2_665 3_666 96.543(9) Pd Yb1 Pd 2_666 3_565 136.036(9) Pd Yb1 Pd 2_666 3_566 80.833(10) Pd Yb1 Al1 2_666 1_565 93.083(17) Pd Yb1 Al1 2_666 2_555 128.299(12) Pd Yb1 Al1 2_666 3_665 47.658(12) Pd Yb1 Al1 2_666 4_665 47.658(11) Pd Yb1 Al1 2_666 5_565 128.299(13) Pd Yb1 Al1 2_666 6_555 93.083(18) Pd Yb1 Al2 2_666 1_565 96.543(8) Pd Yb1 Al2 2_666 1_566 45.297(8) Pd Yb1 Al2 2_666 2_555 176.529(4) Pd Yb1 Al2 2_666 2_556 100.415(8) Pd Yb1 Al2 2_666 3_665 96.543(9) Pd Yb1 Al2 2_666 3_666 45.297(9) Pd Yb1 Pd 3_565 3_566 83.055(8) Pd Yb1 Al1 3_565 1_565 47.658(9) Pd Yb1 Al1 3_565 2_555 93.083(16) Pd Yb1 Al1 3_565 3_665 128.299(13) Pd Yb1 Al1 3_565 4_665 93.083(16) Pd Yb1 Al1 3_565 5_565 47.658(11) Pd Yb1 Al1 3_565 6_555 128.299(12) Pd Yb1 Al2 3_565 1_565 45.297(7) Pd Yb1 Al2 3_565 1_566 96.543(6) Pd Yb1 Al2 3_565 2_555 45.297(6) Pd Yb1 Al2 3_565 2_556 96.543(8) Pd Yb1 Al2 3_565 3_665 100.415(6) Pd Yb1 Al2 3_565 3_666 176.529(4) Pd Yb1 Al1 3_566 1_565 47.658(9) Pd Yb1 Al1 3_566 2_555 93.083(16) Pd Yb1 Al1 3_566 3_665 128.299(13) Pd Yb1 Al1 3_566 4_665 93.083(16) Pd Yb1 Al1 3_566 5_565 47.658(11) Pd Yb1 Al1 3_566 6_555 128.299(12) Pd Yb1 Al2 3_566 1_565 96.543(6) Pd Yb1 Al2 3_566 1_566 45.297(7) Pd Yb1 Al2 3_566 2_555 96.543(8) Pd Yb1 Al2 3_566 2_556 45.297(6) Pd Yb1 Al2 3_566 3_665 176.529(4) Pd Yb1 Al2 3_566 3_666 100.415(6) Al1 Yb1 Al1 1_565 2_555 120.00(3) Al1 Yb1 Al1 1_565 3_665 120.00(3) Al1 Yb1 Al1 1_565 4_665 68.24(3) Al1 Yb1 Al1 1_565 5_565 51.76(3) Al1 Yb1 Al1 1_565 6_555 171.76(3) Al1 Yb1 Al2 1_565 1_565 49.318(12) Al1 Yb1 Al2 1_565 1_566 49.318(12) Al1 Yb1 Al2 1_565 2_555 86.757(16) Al1 Yb1 Al2 1_565 2_556 86.757(16) Al1 Yb1 Al2 1_565 3_665 135.108(10) Al1 Yb1 Al2 1_565 3_666 135.108(10) Al1 Yb1 Al1 2_555 3_665 120.00(3) Al1 Yb1 Al1 2_555 4_665 171.76(3) Al1 Yb1 Al1 2_555 5_565 68.24(3) Al1 Yb1 Al1 2_555 6_555 51.76(3) Al1 Yb1 Al2 2_555 1_565 135.108(10) Al1 Yb1 Al2 2_555 1_566 135.108(10) Al1 Yb1 Al2 2_555 2_555 49.318(12) Al1 Yb1 Al2 2_555 2_556 49.318(12) Al1 Yb1 Al2 2_555 3_665 86.757(17) Al1 Yb1 Al2 2_555 3_666 86.757(17) Al1 Yb1 Al1 3_665 4_665 51.76(3) Al1 Yb1 Al1 3_665 5_565 171.76(3) Al1 Yb1 Al1 3_665 6_555 68.24(3) Al1 Yb1 Al2 3_665 1_565 86.757(18) Al1 Yb1 Al2 3_665 1_566 86.757(18) Al1 Yb1 Al2 3_665 2_555 135.107(11) Al1 Yb1 Al2 3_665 2_556 135.107(11) Al1 Yb1 Al2 3_665 3_665 49.318(13) Al1 Yb1 Al2 3_665 3_666 49.318(13) Al1 Yb1 Al1 4_665 5_565 120.00(3) Al1 Yb1 Al1 4_665 6_555 120.00(3) Al1 Yb1 Al2 4_665 1_565 49.318(12) Al1 Yb1 Al2 4_665 1_566 49.318(12) Al1 Yb1 Al2 4_665 2_555 135.108(10) Al1 Yb1 Al2 4_665 2_556 135.108(10) Al1 Yb1 Al2 4_665 3_665 86.757(17) Al1 Yb1 Al2 4_665 3_666 86.757(17) Al1 Yb1 Al1 5_565 6_555 120.00(3) Al1 Yb1 Al2 5_565 1_565 86.757(16) Al1 Yb1 Al2 5_565 1_566 86.757(16) Al1 Yb1 Al2 5_565 2_555 49.318(12) Al1 Yb1 Al2 5_565 2_556 49.318(12) Al1 Yb1 Al2 5_565 3_665 135.108(10) Al1 Yb1 Al2 5_565 3_666 135.108(10) Al1 Yb1 Al2 6_555 1_565 135.107(11) Al1 Yb1 Al2 6_555 1_566 135.107(11) Al1 Yb1 Al2 6_555 2_555 86.757(18) Al1 Yb1 Al2 6_555 2_556 86.757(18) Al1 Yb1 Al2 6_555 3_665 49.318(13) Al1 Yb1 Al2 6_555 3_666 49.318(13) Al2 Yb1 Al2 1_565 1_566 76.114(7) Al2 Yb1 Al2 1_565 2_555 85.986(7) Al2 Yb1 Al2 1_565 2_556 133.630(3) Al2 Yb1 Al2 1_565 3_665 85.986(5) Al2 Yb1 Al2 1_565 3_666 133.630(5) Al2 Yb1 Al2 1_566 2_555 133.630(3) Al2 Yb1 Al2 1_566 2_556 85.986(7) Al2 Yb1 Al2 1_566 3_665 133.630(5) Al2 Yb1 Al2 1_566 3_666 85.986(5) Al2 Yb1 Al2 2_555 2_556 76.114(7) Al2 Yb1 Al2 2_555 3_665 85.986(5) Al2 Yb1 Al2 2_555 3_666 133.630(5) Al2 Yb1 Al2 2_556 3_665 133.630(5) Al2 Yb1 Al2 2_556 3_666 85.986(5) Al2 Yb1 Al2 3_665 3_666 76.114(4) Pd Yb2 Pd . 2_555 120.000(11) Pd Yb2 Pd . 3_555 120.000(9) Pd Yb2 Pd . 4_555 180.0(5) Pd Yb2 Pd . 5_555 60.000(11) Pd Yb2 Pd . 6_555 60.000(9) Pd Yb2 Al1 . 1_554 90.000(6) Pd Yb2 Al1 . . 90.000(6) Pd Yb2 Al1 . 2_554 45.946(10) Pd Yb2 Al1 . 2_555 45.946(10) Pd Yb2 Al1 . 3_554 134.05(2) Pd Yb2 Al1 . 3_555 134.05(2) Pd Yb2 Al1 . 4_554 90.000(6) Pd Yb2 Al1 . 4_555 90.000(6) Pd Yb2 Al1 . 5_554 134.054(10) Pd Yb2 Al1 . 5_555 134.054(10) Pd Yb2 Al1 . 6_554 45.95(2) Pd Yb2 Al1 . 6_555 45.95(2) Pd Yb2 Pd 2_555 3_555 120.000(11) Pd Yb2 Pd 2_555 4_555 60.000(11) Pd Yb2 Pd 2_555 5_555 180.0(5) Pd Yb2 Pd 2_555 6_555 60.000(11) Pd Yb2 Al1 2_555 1_554 134.054(11) Pd Yb2 Al1 2_555 . 134.054(11) Pd Yb2 Al1 2_555 2_554 90.000(8) Pd Yb2 Al1 2_555 2_555 90.000(8) Pd Yb2 Al1 2_555 3_554 45.95(2) Pd Yb2 Al1 2_555 3_555 45.95(2) Pd Yb2 Al1 2_555 4_554 45.946(11) Pd Yb2 Al1 2_555 4_555 45.946(11) Pd Yb2 Al1 2_555 5_554 90.000(8) Pd Yb2 Al1 2_555 5_555 90.000(8) Pd Yb2 Al1 2_555 6_554 134.05(2) Pd Yb2 Al1 2_555 6_555 134.05(2) Pd Yb2 Pd 3_555 4_555 60.000(9) Pd Yb2 Pd 3_555 5_555 60.000(11) Pd Yb2 Pd 3_555 6_555 180.0(5) Pd Yb2 Al1 3_555 1_554 45.946(10) Pd Yb2 Al1 3_555 . 45.946(10) Pd Yb2 Al1 3_555 2_554 134.054(10) Pd Yb2 Al1 3_555 2_555 134.054(10) Pd Yb2 Al1 3_555 3_554 90.00(3) Pd Yb2 Al1 3_555 3_555 90.00(3) Pd Yb2 Al1 3_555 4_554 134.054(10) Pd Yb2 Al1 3_555 4_555 134.054(10) Pd Yb2 Al1 3_555 5_554 45.946(10) Pd Yb2 Al1 3_555 5_555 45.946(10) Pd Yb2 Al1 3_555 6_554 90.00(3) Pd Yb2 Al1 3_555 6_555 90.00(3) Pd Yb2 Pd 4_555 5_555 120.000(11) Pd Yb2 Pd 4_555 6_555 120.000(9) Pd Yb2 Al1 4_555 1_554 90.000(6) Pd Yb2 Al1 4_555 . 90.000(6) Pd Yb2 Al1 4_555 2_554 134.054(10) Pd Yb2 Al1 4_555 2_555 134.054(10) Pd Yb2 Al1 4_555 3_554 45.95(2) Pd Yb2 Al1 4_555 3_555 45.95(2) Pd Yb2 Al1 4_555 4_554 90.000(6) Pd Yb2 Al1 4_555 4_555 90.000(6) Pd Yb2 Al1 4_555 5_554 45.946(10) Pd Yb2 Al1 4_555 5_555 45.946(10) Pd Yb2 Al1 4_555 6_554 134.05(2) Pd Yb2 Al1 4_555 6_555 134.05(2) Pd Yb2 Pd 5_555 6_555 120.000(11) Pd Yb2 Al1 5_555 1_554 45.946(11) Pd Yb2 Al1 5_555 . 45.946(11) Pd Yb2 Al1 5_555 2_554 90.000(8) Pd Yb2 Al1 5_555 2_555 90.000(8) Pd Yb2 Al1 5_555 3_554 134.05(2) Pd Yb2 Al1 5_555 3_555 134.05(2) Pd Yb2 Al1 5_555 4_554 134.054(11) Pd Yb2 Al1 5_555 4_555 134.054(11) Pd Yb2 Al1 5_555 5_554 90.000(8) Pd Yb2 Al1 5_555 5_555 90.000(8) Pd Yb2 Al1 5_555 6_554 45.95(2) Pd Yb2 Al1 5_555 6_555 45.95(2) Pd Yb2 Al1 6_555 1_554 134.054(10) Pd Yb2 Al1 6_555 . 134.054(10) Pd Yb2 Al1 6_555 2_554 45.946(10) Pd Yb2 Al1 6_555 2_555 45.946(10) Pd Yb2 Al1 6_555 3_554 90.00(3) Pd Yb2 Al1 6_555 3_555 90.00(3) Pd Yb2 Al1 6_555 4_554 45.946(10) Pd Yb2 Al1 6_555 4_555 45.946(10) Pd Yb2 Al1 6_555 5_554 134.054(10) Pd Yb2 Al1 6_555 5_555 134.054(10) Pd Yb2 Al1 6_555 6_554 90.00(3) Pd Yb2 Al1 6_555 6_555 90.00(3) Al1 Yb2 Al1 1_554 . 73.183(19) Al1 Yb2 Al1 1_554 2_554 88.108(14) Al1 Yb2 Al1 1_554 2_555 132.662(8) Al1 Yb2 Al1 1_554 3_554 88.11(2) Al1 Yb2 Al1 1_554 3_555 132.66(3) Al1 Yb2 Al1 1_554 4_554 106.817(19) Al1 Yb2 Al1 1_554 4_555 180.0(5) Al1 Yb2 Al1 1_554 5_554 47.338(8) Al1 Yb2 Al1 1_554 5_555 91.892(14) Al1 Yb2 Al1 1_554 6_554 47.34(3) Al1 Yb2 Al1 1_554 6_555 91.89(2) Al1 Yb2 Al1 . 2_554 132.662(8) Al1 Yb2 Al1 . 2_555 88.108(14) Al1 Yb2 Al1 . 3_554 132.66(3) Al1 Yb2 Al1 . 3_555 88.11(2) Al1 Yb2 Al1 . 4_554 180.0(5) Al1 Yb2 Al1 . 4_555 106.817(19) Al1 Yb2 Al1 . 5_554 91.892(14) Al1 Yb2 Al1 . 5_555 47.338(8) Al1 Yb2 Al1 . 6_554 91.89(2) Al1 Yb2 Al1 . 6_555 47.34(3) Al1 Yb2 Al1 2_554 2_555 73.183(19) Al1 Yb2 Al1 2_554 3_554 88.11(2) Al1 Yb2 Al1 2_554 3_555 132.66(3) Al1 Yb2 Al1 2_554 4_554 47.338(8) Al1 Yb2 Al1 2_554 4_555 91.892(14) Al1 Yb2 Al1 2_554 5_554 106.817(19) Al1 Yb2 Al1 2_554 5_555 180.0(5) Al1 Yb2 Al1 2_554 6_554 47.34(3) Al1 Yb2 Al1 2_554 6_555 91.89(2) Al1 Yb2 Al1 2_555 3_554 132.66(3) Al1 Yb2 Al1 2_555 3_555 88.11(2) Al1 Yb2 Al1 2_555 4_554 91.892(14) Al1 Yb2 Al1 2_555 4_555 47.338(8) Al1 Yb2 Al1 2_555 5_554 180.0(5) Al1 Yb2 Al1 2_555 5_555 106.817(19) Al1 Yb2 Al1 2_555 6_554 91.89(2) Al1 Yb2 Al1 2_555 6_555 47.34(3) Al1 Yb2 Al1 3_554 3_555 73.183(15) Al1 Yb2 Al1 3_554 4_554 47.34(3) Al1 Yb2 Al1 3_554 4_555 91.89(2) Al1 Yb2 Al1 3_554 5_554 47.34(3) Al1 Yb2 Al1 3_554 5_555 91.89(2) Al1 Yb2 Al1 3_554 6_554 106.817(15) Al1 Yb2 Al1 3_554 6_555 180.0(5) Al1 Yb2 Al1 3_555 4_554 91.89(2) Al1 Yb2 Al1 3_555 4_555 47.34(3) Al1 Yb2 Al1 3_555 5_554 91.89(2) Al1 Yb2 Al1 3_555 5_555 47.34(3) Al1 Yb2 Al1 3_555 6_554 180.0(5) Al1 Yb2 Al1 3_555 6_555 106.817(15) Al1 Yb2 Al1 4_554 4_555 73.183(19) Al1 Yb2 Al1 4_554 5_554 88.108(14) Al1 Yb2 Al1 4_554 5_555 132.662(8) Al1 Yb2 Al1 4_554 6_554 88.11(2) Al1 Yb2 Al1 4_554 6_555 132.66(3) Al1 Yb2 Al1 4_555 5_554 132.662(8) Al1 Yb2 Al1 4_555 5_555 88.108(14) Al1 Yb2 Al1 4_555 6_554 132.66(3) Al1 Yb2 Al1 4_555 6_555 88.11(2) Al1 Yb2 Al1 5_554 5_555 73.183(19) Al1 Yb2 Al1 5_554 6_554 88.11(2) Al1 Yb2 Al1 5_554 6_555 132.66(3) Al1 Yb2 Al1 5_555 6_554 132.66(3) Al1 Yb2 Al1 5_555 6_555 88.11(2) Al1 Yb2 Al1 6_554 6_555 73.183(15) Yb1 Pd Yb1 1_554 . 83.055(10) Yb1 Pd Yb2 1_554 . 138.472(5) Yb1 Pd Pd 1_554 5_555 111.982(7) Yb1 Pd Pd 1_554 6_555 111.982(9) Yb1 Pd Al1 1_554 2_554 67.64(2) Yb1 Pd Al1 1_554 2_555 134.02(3) Yb1 Pd Al1 1_554 6_554 67.64(3) Yb1 Pd Al1 1_554 6_555 134.02(2) Yb1 Pd Al2 1_554 2_555 72.333(9) Yb1 Pd Al2 1_554 3_665 72.334(6) Yb1 Pd Yb2 . . 138.472(5) Yb1 Pd Pd . 5_555 111.982(7) Yb1 Pd Pd . 6_555 111.982(9) Yb1 Pd Al1 . 2_554 134.02(3) Yb1 Pd Al1 . 2_555 67.64(2) Yb1 Pd Al1 . 6_554 134.02(2) Yb1 Pd Al1 . 6_555 67.64(3) Yb1 Pd Al2 . 2_555 72.333(9) Yb1 Pd Al2 . 3_665 72.334(6) Yb2 Pd Pd . 5_555 60.000(11) Yb2 Pd Pd . 6_555 60.000(8) Yb2 Pd Al1 . 2_554 77.88(3) Yb2 Pd Al1 . 2_555 77.88(3) Yb2 Pd Al1 . 6_554 77.88(3) Yb2 Pd Al1 . 6_555 77.88(3) Yb2 Pd Al2 . 2_555 113.914(8) Yb2 Pd Al2 . 3_665 113.914(13) Pd Pd Pd 5_555 6_555 120.000(14) Pd Pd Al1 5_555 2_554 111.59(3) Pd Pd Al1 5_555 2_555 111.59(3) Pd Pd Al1 5_555 6_554 54.69(3) Pd Pd Al1 5_555 6_555 54.69(3) Pd Pd Al2 5_555 2_555 173.914(10) Pd Pd Al2 5_555 3_665 53.914(9) Pd Pd Al1 6_555 2_554 54.691(5) Pd Pd Al1 6_555 2_555 54.691(5) Pd Pd Al1 6_555 6_554 111.59(2) Pd Pd Al1 6_555 6_555 111.59(2) Pd Pd Al2 6_555 2_555 53.914(9) Pd Pd Al2 6_555 3_665 173.914(16) Al1 Pd Al1 2_554 2_555 108.376(11) Al1 Pd Al1 2_554 6_554 66.20(3) Al1 Pd Al1 2_554 6_555 155.75(4) Al1 Pd Al2 2_554 2_555 65.54(3) Al1 Pd Al2 2_554 3_665 125.760(5) Al1 Pd Al1 2_555 6_554 155.75(4) Al1 Pd Al1 2_555 6_555 66.20(3) Al1 Pd Al2 2_555 2_555 65.54(3) Al1 Pd Al2 2_555 3_665 125.760(5) Al1 Pd Al1 6_554 6_555 108.38(4) Al1 Pd Al2 6_554 2_555 125.76(3) Al1 Pd Al2 6_554 3_665 65.54(2) Al1 Pd Al2 6_555 2_555 125.76(3) Al1 Pd Al2 6_555 3_665 65.54(2) Al2 Pd Al2 2_555 3_665 132.171(14) Yb1 Al1 Yb1 1_545 4_665 111.76(4) Yb1 Al1 Yb2 1_545 . 116.768(10) Yb1 Al1 Yb2 1_545 1_556 116.768(10) Yb1 Al1 Pd 1_545 3_555 64.701(14) Yb1 Al1 Pd 1_545 3_556 64.701(14) Yb1 Al1 Pd 1_545 5_555 121.98(3) Yb1 Al1 Pd 1_545 5_556 121.98(3) Yb1 Al1 Al1 1_545 4_655 55.88(2) Yb1 Al1 Al1 1_545 5_555 64.12(2) Yb1 Al1 Al1 1_545 6_555 175.88(5) Yb1 Al1 Al2 1_545 . 68.46(2) Yb1 Al1 Al2 1_545 1_556 68.46(2) Yb1 Al1 Yb2 4_665 . 116.768(11) Yb1 Al1 Yb2 4_665 1_556 116.768(11) Yb1 Al1 Pd 4_665 3_555 121.98(2) Yb1 Al1 Pd 4_665 3_556 121.98(2) Yb1 Al1 Pd 4_665 5_555 64.701(13) Yb1 Al1 Pd 4_665 5_556 64.701(13) Yb1 Al1 Al1 4_665 4_655 55.88(2) Yb1 Al1 Al1 4_665 5_555 175.88(5) Yb1 Al1 Al1 4_665 6_555 64.12(2) Yb1 Al1 Al2 4_665 . 68.46(2) Yb1 Al1 Al2 4_665 1_556 68.46(2) Yb2 Al1 Yb2 . 1_556 73.18(3) Yb2 Al1 Pd . 3_555 56.18(2) Yb2 Al1 Pd . 3_556 114.22(4) Yb2 Al1 Pd . 5_555 56.18(2) Yb2 Al1 Pd . 5_556 114.22(4) Yb2 Al1 Al1 . 4_655 143.409(13) Yb2 Al1 Al1 . 5_555 66.33(3) Yb2 Al1 Al1 . 6_555 66.33(3) Yb2 Al1 Al2 . . 94.284(10) Yb2 Al1 Al2 . 1_556 167.47(3) Yb2 Al1 Pd 1_556 3_555 114.22(4) Yb2 Al1 Pd 1_556 3_556 56.18(2) Yb2 Al1 Pd 1_556 5_555 114.22(4) Yb2 Al1 Pd 1_556 5_556 56.18(2) Yb2 Al1 Al1 1_556 4_655 143.409(13) Yb2 Al1 Al1 1_556 5_555 66.33(3) Yb2 Al1 Al1 1_556 6_555 66.33(3) Yb2 Al1 Al2 1_556 . 167.47(3) Yb2 Al1 Al2 1_556 1_556 94.284(10) Pd Al1 Pd 3_555 3_556 108.376(11) Pd Al1 Pd 3_555 5_555 70.617(10) Pd Al1 Pd 3_555 5_556 169.54(6) Pd Al1 Al1 3_555 4_655 95.23(3) Pd Al1 Al1 3_555 5_555 56.898(13) Pd Al1 Al1 3_555 6_555 117.06(3) Pd Al1 Al2 3_555 . 56.392(14) Pd Al1 Al2 3_555 1_556 132.29(4) Pd Al1 Pd 3_556 5_555 169.54(6) Pd Al1 Pd 3_556 5_556 70.617(10) Pd Al1 Al1 3_556 4_655 95.23(3) Pd Al1 Al1 3_556 5_555 56.898(13) Pd Al1 Al1 3_556 6_555 117.06(3) Pd Al1 Al2 3_556 . 132.29(4) Pd Al1 Al2 3_556 1_556 56.392(14) Pd Al1 Pd 5_555 5_556 108.376(14) Pd Al1 Al1 5_555 4_655 95.23(3) Pd Al1 Al1 5_555 5_555 117.06(3) Pd Al1 Al1 5_555 6_555 56.898(15) Pd Al1 Al2 5_555 . 56.392(14) Pd Al1 Al2 5_555 1_556 132.29(4) Pd Al1 Al1 5_556 4_655 95.23(3) Pd Al1 Al1 5_556 5_555 117.06(3) Pd Al1 Al1 5_556 6_555 56.898(15) Pd Al1 Al2 5_556 . 132.29(4) Pd Al1 Al2 5_556 1_556 56.392(14) Al1 Al1 Al1 4_655 5_555 120.00(3) Al1 Al1 Al1 4_655 6_555 120.00(3) Al1 Al1 Al2 4_655 . 49.12(2) Al1 Al1 Al2 4_655 1_556 49.12(2) Al1 Al1 Al1 5_555 6_555 120.00(6) Al1 Al1 Al2 5_555 . 109.099(16) Al1 Al1 Al2 5_555 1_556 109.099(16) Al1 Al1 Al2 6_555 . 109.099(16) Al1 Al1 Al2 6_555 1_556 109.099(16) Al2 Al1 Al2 . 1_556 98.25(4) Yb1 Al2 Yb1 1_544 1_545 76.114(7) Yb1 Al2 Yb1 1_544 4_664 103.886(7) Yb1 Al2 Yb1 1_544 4_665 180.0(5) Yb1 Al2 Pd 1_544 2_655 62.369(6) Yb1 Al2 Pd 1_544 3_555 62.369(7) Yb1 Al2 Pd 1_544 5_555 117.631(6) Yb1 Al2 Pd 1_544 6_655 117.631(7) Yb1 Al2 Al1 1_544 1_554 62.218(10) Yb1 Al2 Al1 1_544 . 117.782(11) Yb1 Al2 Al1 1_544 4_654 62.218(11) Yb1 Al2 Al1 1_544 4_655 117.782(10) Yb1 Al2 Yb1 1_545 4_664 180.0(5) Yb1 Al2 Yb1 1_545 4_665 103.886(7) Yb1 Al2 Pd 1_545 2_655 62.369(6) Yb1 Al2 Pd 1_545 3_555 62.369(7) Yb1 Al2 Pd 1_545 5_555 117.631(6) Yb1 Al2 Pd 1_545 6_655 117.631(7) Yb1 Al2 Al1 1_545 1_554 117.782(11) Yb1 Al2 Al1 1_545 . 62.218(10) Yb1 Al2 Al1 1_545 4_654 117.782(10) Yb1 Al2 Al1 1_545 4_655 62.218(11) Yb1 Al2 Yb1 4_664 4_665 76.114(7) Yb1 Al2 Pd 4_664 2_655 117.631(6) Yb1 Al2 Pd 4_664 3_555 117.631(7) Yb1 Al2 Pd 4_664 5_555 62.369(6) Yb1 Al2 Pd 4_664 6_655 62.369(7) Yb1 Al2 Al1 4_664 1_554 62.218(11) Yb1 Al2 Al1 4_664 . 117.782(10) Yb1 Al2 Al1 4_664 4_654 62.218(10) Yb1 Al2 Al1 4_664 4_655 117.782(11) Yb1 Al2 Pd 4_665 2_655 117.631(6) Yb1 Al2 Pd 4_665 3_555 117.631(7) Yb1 Al2 Pd 4_665 5_555 62.369(6) Yb1 Al2 Pd 4_665 6_655 62.369(7) Yb1 Al2 Al1 4_665 1_554 117.782(10) Yb1 Al2 Al1 4_665 . 62.218(11) Yb1 Al2 Al1 4_665 4_654 117.782(11) Yb1 Al2 Al1 4_665 4_655 62.218(10) Pd Al2 Pd 2_655 3_555 107.829(11) Pd Al2 Pd 2_655 5_555 180.0(5) Pd Al2 Pd 2_655 6_655 72.171(11) Pd Al2 Al1 2_655 1_554 121.928(16) Pd Al2 Al1 2_655 . 121.928(16) Pd Al2 Al1 2_655 4_654 58.072(16) Pd Al2 Al1 2_655 4_655 58.072(16) Pd Al2 Pd 3_555 5_555 72.171(11) Pd Al2 Pd 3_555 6_655 180.0(5) Pd Al2 Al1 3_555 1_554 58.072(16) Pd Al2 Al1 3_555 . 58.072(16) Pd Al2 Al1 3_555 4_654 121.928(16) Pd Al2 Al1 3_555 4_655 121.928(16) Pd Al2 Pd 5_555 6_655 107.829(11) Pd Al2 Al1 5_555 1_554 58.072(16) Pd Al2 Al1 5_555 . 58.072(16) Pd Al2 Al1 5_555 4_654 121.928(16) Pd Al2 Al1 5_555 4_655 121.928(16) Pd Al2 Al1 6_655 1_554 121.928(16) Pd Al2 Al1 6_655 . 121.928(16) Pd Al2 Al1 6_655 4_654 58.072(16) Pd Al2 Al1 6_655 4_655 58.072(16) Al1 Al2 Al1 1_554 . 98.25(3) Al1 Al2 Al1 1_554 4_654 81.75(3) Al1 Al2 Al1 1_554 4_655 180.0(5) Al1 Al2 Al1 . 4_654 180.0(5) Al1 Al2 Al1 . 4_655 81.75(3) Al1 Al2 Al1 4_654 4_655 98.25(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Yb1 Pd . 3.1687(5) Yb1 Pd 1_556 3.1687(5) Yb1 Pd 2_665 3.1687(5) Yb1 Pd 2_666 3.1687(5) Yb1 Pd 3_565 3.1687(4) Yb1 Pd 3_566 3.1687(4) Yb1 Al1 1_565 3.2414(9) Yb1 Al1 2_555 3.2414(11) Yb1 Al1 3_665 3.2414(16) Yb1 Al1 4_665 3.2414(11) Yb1 Al1 5_565 3.2414(9) Yb1 Al1 6_555 3.2414(16) Yb1 Al2 1_565 3.4079(5) Yb1 Al2 1_566 3.4079(5) Yb1 Al2 2_555 3.4079(5) Yb1 Al2 2_556 3.4079(5) Yb1 Al2 3_665 3.4079(2) Yb1 Al2 3_666 3.4079(2) Yb2 Pd . 2.9946(7) Yb2 Pd 2_555 2.9946(7) Yb2 Pd 3_555 2.9946(4) Yb2 Pd 4_555 2.9946(7) Yb2 Pd 5_555 2.9946(7) Yb2 Pd 6_555 2.9946(4) Yb2 Al1 1_554 3.5242(11) Yb2 Al1 . 3.5242(11) Yb2 Al1 2_554 3.5242(11) Yb2 Al1 2_555 3.5242(11) Yb2 Al1 3_554 3.5242(9) Yb2 Al1 3_555 3.5242(9) Yb2 Al1 4_554 3.5242(11) Yb2 Al1 4_555 3.5242(11) Yb2 Al1 5_554 3.5242(11) Yb2 Al1 5_555 3.5242(11) Yb2 Al1 6_554 3.5242(9) Yb2 Al1 6_555 3.5242(9) Pd Pd 5_555 2.9946(6) Pd Pd 6_555 2.9946(7) Pd Al1 2_554 2.5906(3) Pd Al1 2_555 2.5906(3) Pd Al1 6_554 2.5906(10) Pd Al1 6_555 2.5906(10) Pd Al2 2_555 2.5421(4) Pd Al2 3_665 2.5421(5) Al1 Al1 4_655 3.636(2) Al1 Al1 5_555 2.8296(11) Al1 Al1 6_555 2.8296(17) Al1 Al2 . 2.7783(9) Al1 Al2 1_556 2.7783(9)