#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310774.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2310774 loop_ _publ_author_name 'M\"uller, Carola J' 'Lidin, Sven' _publ_section_title ; Cu3Sn - understanding the systematic absences. ; _journal_coeditor_code DQ5008 _journal_issue 'Pt 5' _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 879 _journal_page_last 887 _journal_paper_doi 10.1107/S205252061401806X _journal_volume 70 _journal_year 2014 _chemical_formula_structural 'Cu3 Sn1' _chemical_formula_sum 'Cu3 Sn' _chemical_formula_weight 309.3 _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 20 _cell_length_a 5.51990(10) _cell_length_b 47.7904(9) _cell_length_c 4.33260(10) _cell_measurement_reflns_used 1970 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.18 _cell_measurement_theta_min 4.26 _cell_volume 1142.93(4) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 16.1367 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w and \p scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_unetI/netI 0.0095 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 61 _diffrn_reflns_limit_k_min -59 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 8648 _diffrn_reflns_theta_full 27.92 _diffrn_reflns_theta_max 28.38 _diffrn_reflns_theta_min 3.41 _exptl_absorpt_coefficient_mu 37.885 _exptl_absorpt_correction_T_max 0.281 _exptl_absorpt_correction_T_min 0.15 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour 'metallic grey' _exptl_crystal_density_diffrn 8.986 _exptl_crystal_description 'trigonal prismatic' _exptl_crystal_F_000 2740 _exptl_crystal_size_max 0.077 _exptl_crystal_size_mid 0.063 _exptl_crystal_size_min 0.043 _refine_diff_density_max 1.35 _refine_diff_density_min -1.20 _refine_ls_extinction_coef 255(11) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 2.23 _refine_ls_goodness_of_fit_ref 1.71 _refine_ls_number_constraints 0 _refine_ls_number_parameters 72 _refine_ls_number_reflns 855 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0228 _refine_ls_shift/su_max 0.0339 _refine_ls_shift/su_mean 0.0083 _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 0.0797 _refine_ls_wR_factor_ref 0.0884 _reflns_number_gt 447 _reflns_number_total 855 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dq5008sup1.cif _cod_data_source_block 823K-superstructure _cod_original_sg_symbol_Hall '-C -2x;-2yc;-2zc' _cod_chemical_formula_sum_orig 'Cu3 Sn1' _cod_database_code 2310774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y,z+1/2 8 -x,y,z 9 x+1/2,y+1/2,z 10 -x+1/2,-y+1/2,z+1/2 11 -x+1/2,y+1/2,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z+1/2 15 x+1/2,-y+1/2,z+1/2 16 -x+1/2,y+1/2,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 Sn1 Sn 0 0.23386(2) 0.25 Uani 0.0090(3) 4 1 d Sn2 Sn 0 0.13385(2) 0.25 Uani 0.0104(3) 4 1 d Sn3 Sn 0.5 0.06676(2) 0.75 Uani 0.0110(3) 4 1 d Sn4 Sn 0.5 0.16631(2) 0.75 Uani 0.0107(3) 4 1 d Sn5 Sn 0 0.03375(2) 0.25 Uani 0.0108(3) 4 1 d Cu1 Cu 0 0.16917(4) 0.75 Uani 0.0135(6) 4 1 d Cu2 Cu 0.5 0.03086(4) 0.25 Uani 0.0142(6) 4 1 d Cu3 Cu 0 0.06864(4) 0.75 Uani 0.0152(6) 4 1 d Cu4 Cu 0.25197(15) 0.21601(4) 0.75 Uani 0.0123(6) 8 1 d Cu5 Cu 0.24740(16) 0.18434(3) 0.25 Uani 0.0145(6) 8 1 d Cu6 Cu 0.25113(15) 0.11617(4) 0.75 Uani 0.0154(6) 8 1 d Cu7 Cu 0.24664(15) 0.08415(3) 0.25 Uani 0.0126(6) 8 1 d Cu8 Cu 0.26147(17) 0.01599(4) 0.75 Uani 0.0121(5) 8 1 d Cu9 Cu 0.5 0.13038(4) 0.25 Uani 0.0124(6) 4 1 d Cu10 Cu 0.5 0.23075(4) 0.25 Uani 0.0120(6) 4 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 Sn1 Sn 0.0089(6) 0.0096(5) 0.0084(6) 0 0 0 Sn2 Sn 0.0103(6) 0.0114(5) 0.0095(6) 0 0 0 Sn3 Sn 0.0120(6) 0.0098(5) 0.0113(6) 0 0 0 Sn4 Sn 0.0110(6) 0.0102(5) 0.0109(6) 0 0 0 Sn5 Sn 0.0115(6) 0.0098(5) 0.0110(6) 0 0 0 Cu1 Cu 0.0131(11) 0.0153(10) 0.0122(11) 0 0 0 Cu2 Cu 0.0145(11) 0.0152(10) 0.0128(11) 0 0 0 Cu3 Cu 0.0154(11) 0.0166(9) 0.0136(12) 0 0 0 Cu4 Cu 0.0138(10) 0.0128(9) 0.0102(10) -0.0002(3) 0 0 Cu5 Cu 0.0184(11) 0.0143(10) 0.0109(11) -0.0001(3) 0 0 Cu6 Cu 0.0185(12) 0.0141(9) 0.0135(11) 0.0005(4) 0 0 Cu7 Cu 0.0153(12) 0.0117(9) 0.0110(11) -0.0004(3) 0 0 Cu8 Cu 0.0140(10) 0.0108(8) 0.0113(10) -0.0014(3) 0 0 Cu9 Cu 0.0114(11) 0.0148(10) 0.0111(11) 0 0 0 Cu10 Cu 0.0101(10) 0.0165(10) 0.0096(10) 0 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Sn1 Sn1 1_455 5.5199(2) Sn1 Sn1 1_554 4.3326(2) Sn1 Sn1 1_556 4.3326(2) Sn1 Sn1 1_655 5.5199(2) Sn1 Sn1 10_454 3.8329(6) Sn1 Sn1 10_455 3.8329(6) Sn1 Sn1 10_554 3.8329(6) Sn1 Sn1 10_555 3.8329(6) Sn1 Sn2 . 4.7796(15) Sn1 Sn4 1_454 4.7678(10) Sn1 Sn4 1_455 4.7678(10) Sn1 Sn4 1_554 4.7678(10) Sn1 Sn4 . 4.7678(10) Sn1 Sn4 10_554 4.7712(14) Sn1 Cu1 1_554 3.7749(18) Sn1 Cu1 . 3.7749(18) Sn1 Cu1 10_454 5.3940(18) Sn1 Cu1 10_554 5.3940(18) Sn1 Cu4 1_454 4.7402(8) Sn1 Cu4 1_455 4.7402(8) Sn1 Cu4 1_554 2.7119(8) Sn1 Cu4 . 2.7119(8) Sn1 Cu4 10_454 4.7925(12) Sn1 Cu4 10_553 5.1367(10) Sn1 Cu4 10_554 2.7594(18) Sn1 Cu4 10_555 5.1367(10) Sn1 Cu4 3_555 2.7119(8) Sn1 Cu4 3_556 2.7119(8) Sn1 Cu4 3_655 4.7402(8) Sn1 Cu4 3_656 4.7402(8) Sn1 Cu4 12_455 5.1367(10) Sn1 Cu4 12_456 2.7594(18) Sn1 Cu4 12_457 5.1367(10) Sn1 Cu4 12_556 4.7925(12) Sn1 Cu5 1_455 4.7809(12) Sn1 Cu5 1_554 5.1221(9) Sn1 Cu5 . 2.7320(17) Sn1 Cu5 1_556 5.1221(9) Sn1 Cu5 10_554 4.6818(16) Sn1 Cu5 10_555 4.6818(16) Sn1 Cu5 3_554 5.1221(9) Sn1 Cu5 3_555 2.7320(17) Sn1 Cu5 3_556 5.1221(9) Sn1 Cu5 3_655 4.7809(12) Sn1 Cu5 12_455 4.6818(16) Sn1 Cu5 12_456 4.6818(16) Sn1 Cu9 1_455 5.6633(18) Sn1 Cu9 . 5.6633(18) Sn1 Cu10 1_454 5.13914(19) Sn1 Cu10 1_455 2.76394(15) Sn1 Cu10 1_456 5.13914(19) Sn1 Cu10 1_554 5.13914(19) Sn1 Cu10 . 2.76394(15) Sn1 Cu10 1_556 5.13914(19) Sn1 Cu10 10_554 2.7484(13) Sn1 Cu10 10_555 2.7484(13) Sn2 Sn2 1_455 5.5199(2) Sn2 Sn2 1_554 4.3326(2) Sn2 Sn2 1_556 4.3326(2) Sn2 Sn2 1_655 5.5199(2) Sn2 Sn3 1_454 4.7528(10) Sn2 Sn3 1_455 4.7528(10) Sn2 Sn3 1_554 4.7528(10) Sn2 Sn3 . 4.7528(10) Sn2 Sn4 1_454 3.8362(6) Sn2 Sn4 1_455 3.8362(6) Sn2 Sn4 1_554 3.8362(6) Sn2 Sn4 . 3.8362(6) Sn2 Sn5 . 4.7838(15) Sn2 Cu1 1_554 2.7464(13) Sn2 Cu1 . 2.7464(13) Sn2 Cu2 1_455 5.643(2) Sn2 Cu2 . 5.643(2) Sn2 Cu3 1_554 3.7954(19) Sn2 Cu3 . 3.7954(19) Sn2 Cu4 1_554 4.6954(17) Sn2 Cu4 . 4.6954(17) Sn2 Cu4 3_555 4.6954(17) Sn2 Cu4 3_556 4.6954(17) Sn2 Cu5 1_455 4.8044(12) Sn2 Cu5 1_554 5.1440(9) Sn2 Cu5 . 2.7729(17) Sn2 Cu5 1_556 5.1440(9) Sn2 Cu5 3_554 5.1440(9) Sn2 Cu5 3_555 2.7729(17) Sn2 Cu5 3_556 5.1440(9) Sn2 Cu5 3_655 4.8044(12) Sn2 Cu6 1_454 4.7427(8) Sn2 Cu6 1_455 4.7427(8) Sn2 Cu6 1_554 2.7070(8) Sn2 Cu6 . 2.7070(8) Sn2 Cu6 3_555 2.7070(8) Sn2 Cu6 3_556 2.7070(8) Sn2 Cu6 3_655 4.7427(8) Sn2 Cu6 3_656 4.7427(8) Sn2 Cu7 1_455 4.7890(12) Sn2 Cu7 1_554 5.1250(9) Sn2 Cu7 . 2.7376(17) Sn2 Cu7 1_556 5.1250(9) Sn2 Cu7 3_554 5.1250(9) Sn2 Cu7 3_555 2.7376(17) Sn2 Cu7 3_556 5.1250(9) Sn2 Cu7 3_655 4.7890(12) Sn2 Cu9 1_454 5.13967(19) Sn2 Cu9 1_455 2.76492(16) Sn2 Cu9 1_456 5.13967(19) Sn2 Cu9 1_554 5.13967(19) Sn2 Cu9 . 2.76492(16) Sn2 Cu9 1_556 5.13967(19) Sn2 Cu10 1_455 5.3911(19) Sn2 Cu10 . 5.3911(19) Sn3 Sn3 1_455 5.5199(2) Sn3 Sn3 1_554 4.3326(2) Sn3 Sn3 1_556 4.3326(2) Sn3 Sn3 1_655 5.5199(2) Sn3 Sn4 . 4.7573(14) Sn3 Sn5 . 3.8470(6) Sn3 Sn5 1_556 3.8470(6) Sn3 Sn5 1_655 3.8470(6) Sn3 Sn5 1_656 3.8470(6) Sn3 Sn5 2_555 5.5397(13) Sn3 Sn5 2_655 5.5397(13) Sn3 Cu1 . 5.6187(19) Sn3 Cu1 1_655 5.6187(19) Sn3 Cu2 . 2.7636(14) Sn3 Cu2 1_556 2.7636(14) Sn3 Cu2 2_655 4.665(2) Sn3 Cu3 1_554 5.13778(18) Sn3 Cu3 . 2.76140(12) Sn3 Cu3 1_556 5.13778(18) Sn3 Cu3 1_654 5.13778(18) Sn3 Cu3 1_655 2.76140(12) Sn3 Cu3 1_656 5.13778(18) Sn3 Cu6 1_554 5.1220(10) Sn3 Cu6 . 2.7319(18) Sn3 Cu6 1_556 5.1220(10) Sn3 Cu6 1_655 4.7715(12) Sn3 Cu6 3_556 4.7715(12) Sn3 Cu6 3_655 5.1220(10) Sn3 Cu6 3_656 2.7319(18) Sn3 Cu6 3_657 5.1220(10) Sn3 Cu7 . 2.7091(7) Sn3 Cu7 1_556 2.7091(7) Sn3 Cu7 1_655 4.7296(8) Sn3 Cu7 1_656 4.7296(8) Sn3 Cu7 3_555 4.7296(8) Sn3 Cu7 3_556 4.7296(8) Sn3 Cu7 3_655 2.7091(7) Sn3 Cu7 3_656 2.7091(7) Sn3 Cu8 1_554 5.1374(10) Sn3 Cu8 . 2.7607(18) Sn3 Cu8 1_556 5.1374(10) Sn3 Cu8 1_655 4.8534(13) Sn3 Cu8 2_654 4.6973(17) Sn3 Cu8 2_655 4.6973(17) Sn3 Cu8 3_556 4.8534(13) Sn3 Cu8 3_655 5.1374(10) Sn3 Cu8 3_656 2.7607(18) Sn3 Cu8 3_657 5.1374(10) Sn3 Cu8 4_556 4.6973(17) Sn3 Cu8 4_557 4.6973(17) Sn3 Cu9 . 3.7331(17) Sn3 Cu9 1_556 3.7331(17) Sn4 Sn4 1_455 5.5199(2) Sn4 Sn4 1_554 4.3326(2) Sn4 Sn4 1_556 4.3326(2) Sn4 Sn4 1_655 5.5199(2) Sn4 Cu1 1_554 5.13882(19) Sn4 Cu1 . 2.76334(14) Sn4 Cu1 1_556 5.13882(19) Sn4 Cu1 1_654 5.13882(19) Sn4 Cu1 1_655 2.76334(14) Sn4 Cu1 1_656 5.13882(19) Sn4 Cu3 . 5.4226(19) Sn4 Cu3 1_655 5.4226(19) Sn4 Cu4 1_554 5.1273(10) Sn4 Cu4 . 2.7418(18) Sn4 Cu4 1_556 5.1273(10) Sn4 Cu4 1_655 4.7825(12) Sn4 Cu4 3_556 4.7825(12) Sn4 Cu4 3_655 5.1273(10) Sn4 Cu4 3_656 2.7418(18) Sn4 Cu4 3_657 5.1273(10) Sn4 Cu5 . 2.7166(7) Sn4 Cu5 1_556 2.7166(7) Sn4 Cu5 1_655 4.7388(8) Sn4 Cu5 1_656 4.7388(8) Sn4 Cu5 3_555 4.7388(8) Sn4 Cu5 3_556 4.7388(8) Sn4 Cu5 3_655 2.7166(7) Sn4 Cu5 3_656 2.7166(7) Sn4 Cu6 1_554 5.1380(10) Sn4 Cu6 . 2.7618(18) Sn4 Cu6 1_556 5.1380(10) Sn4 Cu6 1_655 4.7887(12) Sn4 Cu6 3_556 4.7887(12) Sn4 Cu6 3_655 5.1380(10) Sn4 Cu6 3_656 2.7618(18) Sn4 Cu6 3_657 5.1380(10) Sn4 Cu7 . 4.6974(16) Sn4 Cu7 1_556 4.6974(16) Sn4 Cu7 3_655 4.6974(16) Sn4 Cu7 3_656 4.6974(16) Sn4 Cu9 . 2.7642(13) Sn4 Cu9 1_556 2.7642(13) Sn4 Cu10 . 3.7654(18) Sn4 Cu10 1_556 3.7654(18) Sn4 Cu10 10_555 5.6410(19) Sn4 Cu10 10_655 5.6410(19) Sn5 Sn5 1_455 5.5199(2) Sn5 Sn5 1_554 4.3326(2) Sn5 Sn5 1_556 4.3326(2) Sn5 Sn5 1_655 5.5199(2) Sn5 Sn5 2_554 3.8854(12) Sn5 Sn5 2_555 3.8854(12) Sn5 Cu2 1_454 5.13885(19) Sn5 Cu2 1_455 2.76340(15) Sn5 Cu2 1_456 5.13885(19) Sn5 Cu2 1_554 5.13885(19) Sn5 Cu2 . 2.76340(15) Sn5 Cu2 1_556 5.13885(19) Sn5 Cu2 2_554 4.6735(15) Sn5 Cu2 2_555 4.6735(15) Sn5 Cu2 2_654 4.6735(15) Sn5 Cu2 2_655 4.6735(15) Sn5 Cu3 1_554 2.7337(14) Sn5 Cu3 . 2.7337(14) Sn5 Cu3 2_554 4.893(2) Sn5 Cu6 1_554 4.7044(17) Sn5 Cu6 . 4.7044(17) Sn5 Cu6 3_555 4.7044(17) Sn5 Cu6 3_556 4.7044(17) Sn5 Cu7 1_455 4.8057(12) Sn5 Cu7 1_554 5.1407(9) Sn5 Cu7 . 2.7668(17) Sn5 Cu7 1_556 5.1407(9) Sn5 Cu7 3_554 5.1407(9) Sn5 Cu7 3_555 2.7668(17) Sn5 Cu7 3_556 5.1407(9) Sn5 Cu7 3_655 4.8057(12) Sn5 Cu8 1_454 4.6938(9) Sn5 Cu8 1_455 4.6938(9) Sn5 Cu8 1_554 2.7379(8) Sn5 Cu8 . 2.7379(8) Sn5 Cu8 2_553 5.1481(10) Sn5 Cu8 2_554 2.7807(18) Sn5 Cu8 2_555 5.1481(10) Sn5 Cu8 2_654 4.7189(13) Sn5 Cu8 3_555 2.7379(8) Sn5 Cu8 3_556 2.7379(8) Sn5 Cu8 3_655 4.6938(9) Sn5 Cu8 3_656 4.6938(9) Sn5 Cu8 4_456 4.7189(13) Sn5 Cu8 4_555 5.1481(10) Sn5 Cu8 4_556 2.7807(18) Sn5 Cu8 4_557 5.1481(10) Sn5 Cu9 1_455 5.3800(18) Sn5 Cu9 . 5.3800(18) Cu1 Cu1 1_455 5.5199(2) Cu1 Cu1 1_554 4.3326(2) Cu1 Cu1 1_556 4.3326(2) Cu1 Cu1 1_655 5.5199(2) Cu1 Cu3 . 4.805(3) Cu1 Cu4 1_455 4.6969(14) Cu1 Cu4 1_554 5.0713(12) Cu1 Cu4 . 2.636(2) Cu1 Cu4 1_556 5.0713(12) Cu1 Cu4 3_555 5.0713(12) Cu1 Cu4 3_556 2.636(2) Cu1 Cu4 3_557 5.0713(12) Cu1 Cu4 3_656 4.6969(14) Cu1 Cu5 1_455 4.7410(8) Cu1 Cu5 1_456 4.7410(8) Cu1 Cu5 . 2.6615(8) Cu1 Cu5 1_556 2.6615(8) Cu1 Cu5 3_555 2.6615(8) Cu1 Cu5 3_556 2.6615(8) Cu1 Cu5 3_655 4.7410(8) Cu1 Cu5 3_656 4.7410(8) Cu1 Cu6 1_455 4.8479(15) Cu1 Cu6 1_554 5.2065(13) Cu1 Cu6 . 2.887(2) Cu1 Cu6 1_556 5.2065(13) Cu1 Cu6 3_555 5.2065(13) Cu1 Cu6 3_556 2.887(2) Cu1 Cu6 3_557 5.2065(13) Cu1 Cu6 3_656 4.8479(15) Cu1 Cu7 . 4.802(2) Cu1 Cu7 1_556 4.802(2) Cu1 Cu7 3_555 4.802(2) Cu1 Cu7 3_556 4.802(2) Cu1 Cu9 1_455 3.9682(12) Cu1 Cu9 1_456 3.9682(12) Cu1 Cu9 . 3.9682(12) Cu1 Cu9 1_556 3.9682(12) Cu1 Cu10 1_455 4.5794(17) Cu1 Cu10 1_456 4.5794(17) Cu1 Cu10 . 4.5794(17) Cu1 Cu10 1_556 4.5794(17) Cu1 Cu10 10_555 4.783(3) Cu2 Cu2 1_455 5.5199(2) Cu2 Cu2 1_554 4.3326(2) Cu2 Cu2 1_556 4.3326(2) Cu2 Cu2 1_655 5.5199(2) Cu2 Cu2 2_654 3.659(2) Cu2 Cu2 2_655 3.659(2) Cu2 Cu3 1_554 3.9459(13) Cu2 Cu3 . 3.9459(13) Cu2 Cu3 1_654 3.9459(13) Cu2 Cu3 1_655 3.9459(13) Cu2 Cu3 2_554 5.498(2) Cu2 Cu3 2_654 5.498(2) Cu2 Cu6 1_554 4.817(2) Cu2 Cu6 . 4.817(2) Cu2 Cu6 3_655 4.817(2) Cu2 Cu6 3_656 4.817(2) Cu2 Cu7 1_554 5.2167(13) Cu2 Cu7 . 2.906(2) Cu2 Cu7 1_556 5.2167(13) Cu2 Cu7 1_655 4.8448(15) Cu2 Cu7 3_555 4.8448(15) Cu2 Cu7 3_654 5.2167(13) Cu2 Cu7 3_655 2.906(2) Cu2 Cu7 3_656 5.2167(13) Cu2 Cu8 1_554 2.6328(9) Cu2 Cu8 . 2.6328(9) Cu2 Cu8 1_654 4.7817(9) Cu2 Cu8 1_655 4.7817(9) Cu2 Cu8 2_554 4.7622(15) Cu2 Cu8 2_653 5.0514(12) Cu2 Cu8 2_654 2.597(2) Cu2 Cu8 2_655 5.0514(12) Cu2 Cu8 3_555 4.7817(9) Cu2 Cu8 3_556 4.7817(9) Cu2 Cu8 3_655 2.6328(9) Cu2 Cu8 3_656 2.6328(9) Cu2 Cu8 4_555 5.0514(12) Cu2 Cu8 4_556 2.597(2) Cu2 Cu8 4_557 5.0514(12) Cu2 Cu8 4_656 4.7622(15) Cu2 Cu9 . 4.756(3) Cu3 Cu3 1_455 5.5199(2) Cu3 Cu3 1_554 4.3326(2) Cu3 Cu3 1_556 4.3326(2) Cu3 Cu3 1_655 5.5199(2) Cu3 Cu6 1_455 4.7168(15) Cu3 Cu6 1_554 5.0847(12) Cu3 Cu6 . 2.661(2) Cu3 Cu6 1_556 5.0847(12) Cu3 Cu6 3_555 5.0847(12) Cu3 Cu6 3_556 2.661(2) Cu3 Cu6 3_557 5.0847(12) Cu3 Cu6 3_656 4.7168(15) Cu3 Cu7 1_455 4.7472(8) Cu3 Cu7 1_456 4.7472(8) Cu3 Cu7 . 2.6638(8) Cu3 Cu7 1_556 2.6638(8) Cu3 Cu7 3_555 2.6638(8) Cu3 Cu7 3_556 2.6638(8) Cu3 Cu7 3_655 4.7472(8) Cu3 Cu7 3_656 4.7472(8) Cu3 Cu8 1_455 4.7906(16) Cu3 Cu8 1_554 5.2139(13) Cu3 Cu8 . 2.901(2) Cu3 Cu8 1_556 5.2139(13) Cu3 Cu8 2_554 4.809(2) Cu3 Cu8 2_555 4.809(2) Cu3 Cu8 3_555 5.2139(13) Cu3 Cu8 3_556 2.901(2) Cu3 Cu8 3_557 5.2139(13) Cu3 Cu8 3_656 4.7906(16) Cu3 Cu8 4_556 4.809(2) Cu3 Cu8 4_557 4.809(2) Cu3 Cu9 1_455 4.5844(17) Cu3 Cu9 1_456 4.5844(17) Cu3 Cu9 . 4.5844(17) Cu3 Cu9 1_556 4.5844(17) Cu4 Cu4 1_455 5.5199(12) Cu4 Cu4 1_554 4.3326(2) Cu4 Cu4 1_556 4.3326(2) Cu4 Cu4 1_655 5.5199(12) Cu4 Cu4 10_554 3.905(2) Cu4 Cu4 10_555 3.905(2) Cu4 Cu4 3_555 5.1487(7) Cu4 Cu4 3_556 2.7817(12) Cu4 Cu4 3_557 5.1487(7) Cu4 Cu4 3_655 5.1254(6) Cu4 Cu4 3_656 2.7382(12) Cu4 Cu4 3_657 5.1254(6) Cu4 Cu4 12_456 4.7815(18) Cu4 Cu4 12_457 4.7815(18) Cu4 Cu4 12_556 4.7815(18) Cu4 Cu4 12_557 4.7815(18) Cu4 Cu5 . 2.6427(13) Cu4 Cu5 1_556 2.6427(13) Cu4 Cu5 10_555 4.762(2) Cu4 Cu5 3_555 3.8186(13) Cu4 Cu5 3_556 3.8186(13) Cu4 Cu5 3_655 3.8236(13) Cu4 Cu5 3_656 3.8236(13) Cu4 Cu5 12_456 5.517(2) Cu4 Cu5 12_556 5.491(2) Cu4 Cu6 . 4.771(2) Cu4 Cu6 3_556 5.521(2) Cu4 Cu6 3_656 5.504(2) Cu4 Cu9 . 4.829(2) Cu4 Cu9 1_556 4.829(2) Cu4 Cu10 1_455 4.7348(8) Cu4 Cu10 1_456 4.7348(8) Cu4 Cu10 . 2.6577(8) Cu4 Cu10 1_556 2.6577(8) Cu4 Cu10 10_554 5.2133(13) Cu4 Cu10 10_555 2.900(2) Cu4 Cu10 10_556 5.2133(13) Cu4 Cu10 10_655 4.8500(15) Cu5 Cu5 1_455 5.5199(12) Cu5 Cu5 1_554 4.3326(2) Cu5 Cu5 1_556 4.3326(2) Cu5 Cu5 1_655 5.5199(12) Cu5 Cu5 3_554 5.1216(7) Cu5 Cu5 3_555 2.7313(12) Cu5 Cu5 3_556 5.1216(7) Cu5 Cu5 3_654 5.1525(7) Cu5 Cu5 3_655 2.7886(12) Cu5 Cu5 3_656 5.1525(7) Cu5 Cu6 1_554 3.9125(19) Cu5 Cu6 . 3.9125(19) Cu5 Cu6 3_555 4.7833(17) Cu5 Cu6 3_556 4.7833(17) Cu5 Cu6 3_655 4.7926(17) Cu5 Cu6 3_656 4.7926(17) Cu5 Cu7 . 4.788(2) Cu5 Cu7 3_555 5.510(2) Cu5 Cu7 3_655 5.543(2) Cu5 Cu9 1_455 4.8654(15) Cu5 Cu9 1_554 5.2314(12) Cu5 Cu9 . 2.932(2) Cu5 Cu9 1_556 5.2314(12) Cu5 Cu10 1_455 4.6839(14) Cu5 Cu10 1_554 5.0630(11) Cu5 Cu10 . 2.620(2) Cu5 Cu10 1_556 5.0630(11) Cu5 Cu10 10_554 4.798(2) Cu5 Cu10 10_555 4.798(2) Cu6 Cu6 1_455 5.5199(12) Cu6 Cu6 1_554 4.3326(2) Cu6 Cu6 1_556 4.3326(2) Cu6 Cu6 1_655 5.5199(12) Cu6 Cu6 3_555 5.1437(7) Cu6 Cu6 3_556 2.7725(12) Cu6 Cu6 3_557 5.1437(7) Cu6 Cu6 3_655 5.1303(7) Cu6 Cu6 3_656 2.7474(12) Cu6 Cu6 3_657 5.1303(7) Cu6 Cu7 . 2.6525(13) Cu6 Cu7 1_556 2.6525(13) Cu6 Cu7 3_555 3.8190(13) Cu6 Cu7 3_556 3.8190(13) Cu6 Cu7 3_655 3.8367(13) Cu6 Cu7 3_656 3.8367(13) Cu6 Cu8 . 4.788(2) Cu6 Cu8 3_556 5.561(2) Cu6 Cu8 3_656 5.492(2) Cu6 Cu9 1_455 4.7270(8) Cu6 Cu9 1_456 4.7270(8) Cu6 Cu9 . 2.6535(8) Cu6 Cu9 1_556 2.6535(8) Cu7 Cu7 1_455 5.5199(12) Cu7 Cu7 1_554 4.3326(2) Cu7 Cu7 1_556 4.3326(2) Cu7 Cu7 1_655 5.5199(12) Cu7 Cu7 3_554 5.1171(6) Cu7 Cu7 3_555 2.7228(12) Cu7 Cu7 3_556 5.1171(6) Cu7 Cu7 3_654 5.1570(6) Cu7 Cu7 3_655 2.7971(12) Cu7 Cu7 3_656 5.1570(6) Cu7 Cu8 1_554 3.913(2) Cu7 Cu8 . 3.913(2) Cu7 Cu8 2_554 5.547(2) Cu7 Cu8 2_654 5.502(2) Cu7 Cu8 3_555 4.8135(18) Cu7 Cu8 3_556 4.8135(18) Cu7 Cu8 3_655 4.7620(18) Cu7 Cu8 3_656 4.7620(18) Cu7 Cu8 4_556 4.786(2) Cu7 Cu9 1_455 4.6762(13) Cu7 Cu9 1_554 5.0605(11) Cu7 Cu9 . 2.615(2) Cu7 Cu9 1_556 5.0605(11) Cu8 Cu8 1_455 5.5199(13) Cu8 Cu8 1_554 4.3326(2) Cu8 Cu8 1_556 4.3326(2) Cu8 Cu8 1_655 5.5199(13) Cu8 Cu8 2_554 3.9192(14) Cu8 Cu8 2_555 3.9192(14) Cu8 Cu8 2_654 3.7366(14) Cu8 Cu8 2_655 3.7366(14) Cu8 Cu8 3_555 5.2061(7) Cu8 Cu8 3_556 2.8865(13) Cu8 Cu8 3_557 5.2061(7) Cu8 Cu8 3_655 5.0701(7) Cu8 Cu8 3_656 2.6334(13) Cu8 Cu8 3_657 5.0701(7) Cu8 Cu8 4_556 2.6510(14) Cu8 Cu8 4_557 2.6510(14) Cu9 Cu9 1_455 5.5199(2) Cu9 Cu9 1_554 4.3326(2) Cu9 Cu9 1_556 4.3326(2) Cu9 Cu9 1_655 5.5199(2) Cu9 Cu10 . 4.797(3) Cu10 Cu10 1_455 5.5199(2) Cu10 Cu10 1_554 4.3326(2) Cu10 Cu10 1_556 4.3326(2) Cu10 Cu10 1_655 5.5199(2) Cu10 Cu10 10_554 3.9618(13) Cu10 Cu10 10_555 3.9618(13) Cu10 Cu10 10_654 3.9618(13) Cu10 Cu10 10_655 3.9618(13)