#------------------------------------------------------------------------------ #$Date: 2012-05-25 11:56:10 +0300 (Fri, 25 May 2012) $ #$Revision: 58223 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/94/4109449.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_4109449 loop_ _publ_author_name 'Qisheng Lin' 'John D. Corbett' _publ_contact_author_address ;Dept. of Chem. Iowa State University Ames, IA, 50011 ; _publ_contact_author_email jcorbett@iastate.edu _publ_contact_author_name 'John D. Corbett' _publ_section_title ; Development of the Ca-Au-In Icosahedral Quasicrystal and Two Crystalline Approximants: Practice via Pseudogap Electronic Tuning ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 6789 _journal_page_last 6797 _journal_volume 129 _journal_year 2007 _chemical_formula_moiety 12246.8 _chemical_formula_sum 'Au37 Ca12.6 In39.6' _chemical_formula_weight 12246.8 _chemical_melting_point 567.3 _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 24.632(3) _cell_length_b 24.632(3) _cell_length_c 24.632(3) _cell_measurement_reflns_used 999 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.3 _cell_measurement_theta_min 1.4 _cell_volume 14945(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1718 _diffrn_reflns_av_sigmaI/netI 0.0869 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 91239 _diffrn_reflns_theta_full 28.33 _diffrn_reflns_theta_max 28.33 _diffrn_reflns_theta_min 1.43 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'Smart Apex CCD' _exptl_absorpt_coefficient_mu 85.106 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 10.971 _exptl_crystal_description irregular _exptl_crystal_F_000 40934 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.53 _exptl_crystal_size_min 0.47 _refine_diff_density_max 5.437 _refine_diff_density_min -7.006 _refine_diff_density_rms 0.845 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_matrix_type full _refine_ls_number_parameters 300 _refine_ls_number_reflns 6129 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0980 _refine_ls_R_factor_gt 0.0557 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+552.4852P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1242 _refine_ls_wR_factor_ref 0.1432 _reflns_number_gt 4105 _reflns_number_total 6129 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ja069143xsi20070226_043045.cif _[local]_cod_data_source_block pa3_2/1 _cod_database_code 4109449 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-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 Au1 Au 0.25162(4) 0.40377(4) 0.34481(4) 0.0156(2) Uani 1 1 d . Au2 Au 0.05569(4) 0.39954(4) 0.34593(4) 0.0167(2) Uani 1 1 d . Au3 Au 0.34564(4) 0.44534(4) 0.40858(4) 0.0194(2) Uani 1 1 d . Au4 Au 0.15465(4) 0.35149(4) 0.39735(4) 0.0151(4) Uani 0.809(11) 1 d P In4 In 0.15465(4) 0.35149(4) 0.39735(4) 0.0151(4) Uani 0.191(11) 1 d P Au5 Au 0.09586(4) 0.46197(4) 0.24919(4) 0.0186(2) Uani 1 1 d . Au6 Au 0.05701(4) 0.24843(4) 0.24877(4) 0.0139(2) Uani 1 1 d . Au7 Au 0.24956(4) 0.24956(4) 0.24956(4) 0.0126(3) Uani 1 3 d S Au8 Au 0.09283(4) 0.31067(4) 0.15098(4) 0.0144(2) Uani 1 1 d . Au9 Au 0.07548(4) 0.21774(4) 0.44894(4) 0.0126(2) Uani 1 1 d . Au10 Au 0.21433(4) 0.44912(4) 0.24184(4) 0.0141(4) Uani 0.765(10) 1 d P In10 In 0.21433(4) 0.44912(4) 0.24184(4) 0.0141(4) Uani 0.235(10) 1 d P Au11 Au 0.06783(4) 0.09532(4) 0.46758(4) 0.0150(2) Uani 1 1 d . Au12 Au 0.05681(5) 0.05761(6) 0.25243(6) 0.0175(5) Uani 0.382(11) 1 d P In12 In 0.05681(5) 0.05761(6) 0.25243(6) 0.0175(5) Uani 0.618(11) 1 d P Au13 Au 0.00048(5) 0.15397(5) 0.09797(5) 0.0180(4) Uani 0.689(11) 1 d P In13 In 0.00048(5) 0.15397(5) 0.09797(5) 0.0180(4) Uani 0.311(11) 1 d P Au14 Au 0.23006(5) 0.47048(5) 0.44933(5) 0.0228(4) Uani 0.659(11) 1 d P In14 In 0.23006(5) 0.47048(5) 0.44933(5) 0.0228(4) Uani 0.341(11) 1 d P Au15 Au 0.08057(6) 0.47004(6) 0.44146(6) 0.0247(5) Uani 0.417(10) 1 d P In15 In 0.08057(6) 0.47004(6) 0.44146(6) 0.0247(5) Uani 0.583(10) 1 d P In16 In 0.34875(7) 0.34875(7) 0.34875(7) 0.0107(6) Uani 1 3 d S In17 In 0.09775(7) 0.19438(6) 0.15458(7) 0.0267(6) Uani 0.720(12) 1 d P Au17 Au 0.09775(7) 0.19438(6) 0.15458(7) 0.0267(6) Uani 0.280(12) 1 d P In18 In 0.07058(9) 0.28180(7) 0.35525(7) 0.0227(4) Uani 1 1 d . In19 In 0.15370(7) 0.45709(8) 0.34597(9) 0.0242(5) Uani 1 1 d . In20 In 0.23793(9) 0.28325(7) 0.35634(7) 0.0235(5) Uani 1 1 d . In21 In 0.02700(7) 0.35957(7) 0.23220(7) 0.0166(4) Uani 1 1 d . In22 In 0.02779(7) 0.37316(8) 0.08048(7) 0.0205(4) Uani 1 1 d . In23 In 0.1587(3) 0.28230(16) 0.4861(8) 0.013(2) Uani 0.76(6) 1 d P In93 In 0.009(3) 0.1516(8) 0.2125(11) 0.018(6) Uani 0.24(6) 1 d P In24 In 0.03019(7) 0.47831(7) 0.16165(7) 0.0145(4) Uani 1 1 d . In25 In 0.15365(7) 0.19882(8) 0.27378(9) 0.0255(5) Uani 1 1 d . In26 In 0.14690(8) 0.40845(7) 0.15604(7) 0.0189(4) Uani 1 1 d . In27 In 0.15690(19) 0.2373(2) 0.3664(2) 0.0185(17) Uani 0.351(7) 1 d P In28 In 0.0814(3) 0.0814(3) 0.0814(3) 0.011(3) Uani 0.54(2) 3 d SP In29 In 0.0998(4) 0.0998(4) 0.0998(4) 0.023(3) Uani 0.46(2) 3 d SP In30 In 0.0355(3) 0.0355(3) 0.0355(3) 0.080(5) Uani 0.559(15) 3 d SP Ca31 Ca 0.0361(2) 0.34287(19) 0.46687(19) 0.0143(10) Uani 1 1 d . Ca32 Ca 0.27308(19) 0.3486(2) 0.4653(2) 0.0145(10) Uani 1 1 d . Ca33 Ca 0.03964(19) 0.15406(18) 0.34252(18) 0.0104(9) Uani 1 1 d . Ca34 Ca 0.15346(18) 0.33941(19) 0.26896(18) 0.0103(9) Uani 1 1 d . Ca35 Ca 0.4636 0.4636 0.4636 0.019(3) Uani 0.64(4) 3 d SP 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 Au1 0.0105(4) 0.0188(5) 0.0173(5) 0.0029(4) -0.0002(4) 0.0054(4) Au2 0.0153(5) 0.0147(5) 0.0200(5) 0.0001(4) 0.0015(4) -0.0044(4) Au3 0.0248(5) 0.0127(5) 0.0208(5) -0.0059(4) 0.0012(4) -0.0026(4) Au4 0.0155(6) 0.0169(6) 0.0128(6) -0.0012(4) -0.0004(4) 0.0012(4) In4 0.0155(6) 0.0169(6) 0.0128(6) -0.0012(4) -0.0004(4) 0.0012(4) Au5 0.0196(5) 0.0222(5) 0.0142(5) -0.0007(4) -0.0030(4) 0.0030(4) Au6 0.0109(4) 0.0159(5) 0.0148(5) -0.0004(4) 0.0012(4) -0.0010(4) Au7 0.0126(3) 0.0126(3) 0.0126(3) -0.0019(3) -0.0019(3) -0.0019(3) Au8 0.0157(5) 0.0116(4) 0.0158(5) -0.0005(4) 0.0030(4) -0.0005(4) Au9 0.0146(4) 0.0114(4) 0.0117(4) -0.0006(3) 0.0008(4) -0.0005(4) Au10 0.0157(6) 0.0114(6) 0.0152(6) 0.0006(4) -0.0008(4) 0.0005(4) In10 0.0157(6) 0.0114(6) 0.0152(6) 0.0006(4) -0.0008(4) 0.0005(4) Au11 0.0124(4) 0.0167(5) 0.0158(5) 0.0001(4) -0.0004(4) 0.0032(4) Au12 0.0103(7) 0.0224(8) 0.0196(8) -0.0086(6) -0.0035(5) 0.0046(5) In12 0.0103(7) 0.0224(8) 0.0196(8) -0.0086(6) -0.0035(5) 0.0046(5) Au13 0.0175(7) 0.0189(7) 0.0175(6) 0.0012(5) 0.0043(4) 0.0016(5) In13 0.0175(7) 0.0189(7) 0.0175(6) 0.0012(5) 0.0043(4) 0.0016(5) Au14 0.0241(7) 0.0256(7) 0.0187(7) 0.0094(5) 0.0057(5) 0.0014(5) In14 0.0241(7) 0.0256(7) 0.0187(7) 0.0094(5) 0.0057(5) 0.0014(5) Au15 0.0236(8) 0.0210(8) 0.0294(9) -0.0069(6) 0.0016(6) -0.0061(6) In15 0.0236(8) 0.0210(8) 0.0294(9) -0.0069(6) 0.0016(6) -0.0061(6) In16 0.0107(6) 0.0107(6) 0.0107(6) 0.0014(6) 0.0014(6) 0.0014(6) In17 0.0351(11) 0.0178(9) 0.0273(10) -0.0031(7) 0.0032(7) 0.0002(7) Au17 0.0351(11) 0.0178(9) 0.0273(10) -0.0031(7) 0.0032(7) 0.0002(7) In18 0.0465(12) 0.0102(8) 0.0113(9) -0.0020(7) 0.0109(8) -0.0082(8) In19 0.0118(9) 0.0151(9) 0.0457(12) -0.0135(9) -0.0065(9) 0.0032(7) In20 0.0424(12) 0.0166(9) 0.0116(9) -0.0097(7) -0.0130(8) 0.0174(9) In21 0.0166(9) 0.0171(9) 0.0161(9) -0.0032(7) -0.0006(7) 0.0035(7) In22 0.0144(9) 0.0314(11) 0.0156(9) -0.0046(8) 0.0034(7) -0.0085(8) In23 0.0084(16) 0.0091(13) 0.021(5) 0.0069(16) -0.004(2) -0.0018(10) In93 0.022(17) 0.009(4) 0.022(5) 0.004(4) -0.015(8) 0.000(6) In24 0.0143(8) 0.0137(8) 0.0157(8) 0.0041(7) -0.0040(7) -0.0027(7) In25 0.0101(8) 0.0175(9) 0.0489(13) 0.0135(9) -0.0002(9) -0.0007(7) In26 0.0380(11) 0.0099(8) 0.0088(8) 0.0001(6) 0.0034(8) -0.0071(8) In27 0.009(3) 0.019(3) 0.028(3) 0.016(2) 0.005(2) -0.002(2) In28 0.011(3) 0.011(3) 0.011(3) 0.007(3) 0.007(3) 0.007(3) In29 0.023(3) 0.023(3) 0.023(3) -0.010(3) -0.010(3) -0.010(3) In30 0.080(5) 0.080(5) 0.080(5) 0.062(5) 0.062(5) 0.062(5) Ca31 0.016(2) 0.015(2) 0.011(2) -0.0042(19) 0.0025(19) 0.000(2) Ca32 0.008(2) 0.017(2) 0.019(3) -0.006(2) -0.0034(19) 0.0020(19) Ca33 0.012(2) 0.008(2) 0.011(2) 0.0011(18) -0.0071(18) 0.0018(18) Ca34 0.009(2) 0.013(2) 0.008(2) 0.0005(18) -0.0012(17) 0.0001(18) Ca35 0.019(3) 0.019(3) 0.019(3) 0.018(3) 0.018(3) 0.018(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 In19 2.746(2) . Au1 In16 2.7515(12) . Au1 Au10 2.9197(14) . Au1 Au3 2.9797(14) . Au1 In20 2.984(2) 9 Au1 In20 3.001(2) . Au1 Au4 3.0065(14) . Au1 In21 3.083(2) 18_665 Au1 Au14 3.1001(16) . Au2 In19 2.764(2) 24_556 Au2 In19 2.800(2) . Au2 In18 2.932(2) . Au2 In15 2.9656(18) 24_556 Au2 Au15 2.9656(18) 24_556 Au2 Au15 2.9881(18) . Au2 Au4 2.9912(15) . Au2 Au5 3.0036(14) . Au2 In21 3.052(2) . Au2 Au14 3.0681(16) 24_556 Au3 In24 2.7113(19) 18_665 Au3 In16 2.800(2) . Au3 In22 2.863(2) 18_665 Au3 In21 3.030(2) 18_665 Au3 Au3 3.0421(18) 5 Au3 Au3 3.0421(18) 9 Au3 In22 3.080(2) 22_566 Au3 Au14 3.0815(17) . Au3 Ca35 3.2377(11) . Au3 Ca32 3.291(5) . Au4 In23 2.774(14) . Au4 In13 2.8291(15) 22_566 Au4 Au13 2.8291(15) 22_566 Au4 In20 2.838(2) . Au4 In18 2.883(2) . Au4 In19 2.893(2) . Au4 In27 2.914(6) . Au4 In93 3.17(4) 22_566 Au4 Ca34 3.177(5) . Au4 Ca32 3.364(5) . Au5 In24 2.7254(19) . Au5 In19 2.780(2) . Au5 In26 2.930(2) . Au5 Au10 2.9409(15) . Au5 In18 3.042(2) 18_665 Au5 In21 3.068(2) . Au5 Au9 3.1042(14) 18_665 Au5 In14 3.1457(17) 24_556 Au5 Au14 3.1457(17) 24_556 Au5 Ca31 3.324(5) 18_665 Au6 In25 2.746(2) . Au6 In18 2.769(2) . Au6 In93 2.805(13) . Au6 In10 2.8135(14) 24_556 Au6 Au10 2.8135(14) 24_556 Au6 In17 2.8570(19) . Au6 In21 2.865(2) . Au6 In23 2.920(7) 19_556 Au6 Au8 2.9883(14) . Au6 Ca34 3.303(5) . Au6 Ca33 3.304(5) . Au7 In25 2.738(2) . Au7 In25 2.738(2) 9 Au7 In25 2.738(2) 5 Au7 In20 2.773(2) . Au7 In20 2.773(2) 9 Au7 In20 2.773(2) 5 Au7 Ca34 3.276(5) . Au7 Ca34 3.276(5) 5 Au7 Ca34 3.276(5) 9 Au8 In26 2.755(2) . Au8 In25 2.765(2) 9 Au8 In22 2.820(2) . Au8 In21 2.843(2) . Au8 In12 2.8621(16) 9 Au8 Au12 2.8621(16) 9 Au8 In17 2.8686(19) . Au8 Ca33 3.227(5) 9 Au8 Ca32 3.274(5) 19_556 Au8 Ca34 3.343(5) . Au9 In23 2.751(4) . Au9 In12 2.7916(16) 22_566 Au9 Au12 2.7916(16) 22_566 Au9 In18 2.798(2) . Au9 In24 2.811(2) 24_556 Au9 In26 2.824(2) 5 Au9 In27 2.896(5) . Au9 In93 2.94(4) 22_566 Au9 Au11 3.0560(13) . Au9 Au5 3.1042(14) 24_556 Au9 Ca33 3.180(4) . Au9 Ca31 3.261(5) . Au10 In23 2.798(13) 9 Au10 Au6 2.8135(14) 18_665 Au10 In20 2.849(2) 9 Au10 In26 2.868(2) . Au10 In19 2.975(2) . Au10 In27 2.975(5) 9 Au10 Ca34 3.162(5) . Au10 In93 3.22(5) 18_665 Au10 Ca33 3.407(5) 18_665 Au10 Ca32 3.418(5) 9 Au11 In24 2.7450(19) 24_556 Au11 In24 2.826(2) 5 Au11 In22 2.876(2) 5 Au11 In26 2.908(2) 5 Au11 Au11 2.9929(10) 19_556 Au11 Au11 2.9929(10) 22_566 Au11 In22 3.051(2) 15_566 Au11 Ca33 3.163(5) 22_566 Au11 Ca35 3.3371(10) 16_655 Au11 Ca35 3.4018(10) 4_456 Au11 Ca33 3.473(5) . Au12 In93 2.78(3) . Au12 Au9 2.7916(16) 19_556 Au12 In14 2.8052(18) 23_655 Au12 Au14 2.8052(18) 23_655 Au12 Au8 2.8621(16) 5 Au12 Au17 2.970(2) 5 Au12 In17 2.970(2) 5 Au12 In13 2.9816(18) 5 Au12 Au13 2.9816(18) 5 Au12 In22 3.118(2) 5 Au12 In23 3.157(16) 19_556 Au12 Ca31 3.271(5) 19_556 Au13 In28 2.7081(13) . Au13 In29 2.787(4) . Au13 In14 2.8184(17) 19_556 Au13 Au14 2.8184(17) 19_556 Au13 In4 2.8291(15) 19_556 Au13 Au4 2.8291(15) 19_556 Au13 In93 2.83(2) . Au13 In15 2.862(2) 19_556 Au13 Au15 2.862(2) 19_556 Au13 In17 2.946(2) . Au13 In23 2.973(6) 19_556 Au14 In21 2.773(2) 18_665 Au14 In12 2.8052(18) 20_566 Au14 Au12 2.8052(18) 20_566 Au14 In13 2.8184(17) 22_566 Au14 Au13 2.8184(17) 22_566 Au14 Au2 3.0681(16) 18_665 Au14 In24 3.128(2) 18_665 Au14 Au5 3.1457(17) 18_665 Au14 In19 3.183(2) . Au14 Ca31 3.190(5) 12_565 Au15 In30 2.572(4) 15_566 Au15 In13 2.862(2) 22_566 Au15 Au13 2.862(2) 22_566 Au15 In15 2.864(2) 24_556 Au15 Au15 2.864(2) 24_556 Au15 In15 2.864(2) 18_665 Au15 Au15 2.864(2) 18_665 Au15 Au2 2.9656(18) 18_665 Au15 In19 2.980(3) . Au15 Ca31 3.148(5) 18_665 Au15 In30 3.331(9) 3 In16 Au1 2.7515(12) 5 In16 Au1 2.7515(12) 9 In16 Au3 2.800(2) 5 In16 Au3 2.800(2) 9 In16 In20 3.176(3) 9 In16 In20 3.176(3) . In16 In20 3.176(3) 5 In16 Ca32 3.423(5) 9 In16 Ca32 3.423(5) . In16 Ca32 3.423(5) 5 In17 In29 2.694(12) . In17 In93 2.81(5) . In17 Au17 2.930(3) 9 In17 In17 2.930(3) 9 In17 Au17 2.930(3) 5 In17 In17 2.930(3) 5 In17 Au12 2.970(2) 9 In17 In12 2.970(2) 9 In18 In27 2.407(5) . In18 Au5 3.042(2) 24_556 In18 In19 3.219(3) 24_556 In18 Ca31 3.247(5) . In18 Ca33 3.253(5) . In18 Ca34 3.271(5) . In19 Au2 2.764(2) 18_665 In20 In27 2.307(5) . In20 In10 2.849(2) 5 In20 Au10 2.849(2) 5 In20 Au1 2.984(2) 5 In20 Ca32 3.247(5) . In20 Ca34 3.298(5) . In20 Ca34 3.314(5) 5 In21 In14 2.773(2) 24_556 In21 Au14 2.773(2) 24_556 In21 Au3 3.030(2) 24_556 In21 Au1 3.083(2) 24_556 In21 Ca34 3.282(5) . In21 Ca32 3.287(5) 19_556 In21 In19 3.313(3) 24_556 In22 Au3 2.863(2) 24_556 In22 Au11 2.876(2) 9 In22 Ca35 2.940(2) 14_556 In22 Au11 3.051(2) 15_565 In22 Au3 3.080(2) 19_556 In22 In24 3.107(2) 11_455 In22 Au12 3.118(2) 9 In22 In12 3.118(2) 9 In22 In24 3.273(3) . In22 Ca33 3.355(5) 9 In22 Ca32 3.391(5) 19_556 In23 In93 0.61(5) 22_566 In23 In10 2.798(13) 5 In23 Au10 2.798(13) 5 In23 Au6 2.920(7) 22_566 In23 In13 2.973(6) 22_566 In23 Au13 2.973(6) 22_566 In23 In27 3.150(19) . In23 Au12 3.157(16) 22_566 In23 In12 3.157(16) 22_566 In93 In23 0.61(5) 19_556 In93 Au9 2.94(4) 19_556 In93 Au4 3.17(4) 19_556 In93 In4 3.17(4) 19_556 In93 In10 3.22(5) 24_556 In24 Au3 2.7113(19) 24_556 In24 Au11 2.7450(19) 18_665 In24 Au9 2.811(2) 18_665 In24 Au11 2.826(2) 9 In24 In22 3.107(2) 8 In24 In14 3.128(2) 24_556 In24 Au14 3.128(2) 24_556 In24 In26 3.353(3) . In24 Ca33 3.485(5) 18_665 In24 Ca35 3.5128(17) 14_556 In25 In27 2.472(6) . In25 Au8 2.765(2) 5 In25 Au17 3.166(3) 5 In25 In17 3.166(3) 5 In25 Ca34 3.454(5) 5 In25 Ca33 3.460(5) . In25 Ca34 3.465(5) . In26 In27 2.457(5) 9 In26 Au9 2.824(2) 9 In26 Au11 2.908(2) 9 In26 Ca33 3.242(5) 18_665 In26 Ca34 3.264(5) . In26 Ca33 3.300(5) 9 In27 In26 2.457(5) 5 In27 In10 2.975(5) 5 In27 Au10 2.975(5) 5 In27 Ca34 3.477(7) . In27 Ca34 3.512(7) 5 In28 In29 0.781(8) . In28 In30 1.96(2) . In28 In13 2.7081(13) 5 In28 Au13 2.7081(13) 5 In28 In13 2.7081(13) 9 In28 Au13 2.7081(13) 9 In28 Au17 3.338(12) 9 In28 In17 3.338(12) 9 In28 Au17 3.338(12) 5 In28 In17 3.338(12) 5 In29 Au17 2.694(12) 9 In29 In17 2.694(12) 9 In29 Au17 2.694(12) 5 In29 In17 2.694(12) 5 In29 In30 2.74(2) . In29 In13 2.787(4) 5 In29 Au13 2.787(4) 5 In30 In15 2.572(4) 19_556 In30 Au15 2.572(4) 19_556 In30 In15 2.572(4) 23_655 In30 Au15 2.572(4) 23_655 In30 Au15 2.572(4) 15_565 In30 In15 2.572(4) 15_565 In30 In30 3.03(3) 13 In30 In15 3.331(9) 11_455 In30 Au15 3.331(9) 11_455 In30 In15 3.331(9) 3_545 Ca31 In15 3.148(5) 24_556 Ca31 Au15 3.148(5) 24_556 Ca31 In14 3.190(5) 6_456 Ca31 Au14 3.190(5) 6_456 Ca31 In12 3.271(5) 22_566 Ca31 Au12 3.271(5) 22_566 Ca31 Au5 3.324(5) 24_556 Ca31 In93 3.324(13) 22_566 Ca31 In13 3.347(5) 15_566 Ca32 Au8 3.274(5) 22_566 Ca32 In21 3.287(5) 22_566 Ca32 In12 3.295(5) 20_566 Ca32 Au12 3.295(5) 20_566 Ca32 In13 3.331(5) 22_566 Ca32 Au13 3.331(5) 22_566 Ca33 Au11 3.163(5) 19_556 Ca33 Au8 3.227(5) 5 Ca33 In26 3.242(5) 24_556 Ca33 In26 3.300(5) 5 Ca33 Au9 3.308(5) 19_556 Ca33 In23 3.347(8) 19_556 Ca34 In20 3.314(5) 9 Ca35 In22 2.940(2) 22_566 Ca35 In22 2.940(2) 18_665 Ca35 In22 2.940(2) 14_656 Ca35 Ca35 3.1059(4) 13_666 Ca35 Au3 3.2377(11) 5 Ca35 Au3 3.2377(11) 9 Ca35 Au11 3.3371(10) 16_665 Ca35 Au11 3.3371(10) 20_566 Ca35 Au11 3.3371(10) 24_656 Ca35 Au11 3.4018(10) 12_565 Ca35 Au11 3.4018(10) 8_655