data_4300546 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C20 H34 Au2 Cu2 N12 O2' _chemical_formula_moiety 'C20 H34 Au2 Cu2 N12 O2' _chemical_formula_weight 995.60 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 8.465(2) _cell_angle_alpha 64.35(2) _cell_length_b 10.274(2) _cell_angle_beta 76.27(2) _cell_length_c 10.468(2) _cell_angle_gamma 79.26(2) _cell_volume 793.6(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 2.083 _diffrn_ambient_temperature 293 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Au1 Au 0.27904(3) 0.42342(2) 0.03364(2) 0.0417 1.0000 Uani . . . . . . Cu1 Cu 0.01674(7) 0.34083(6) 0.56980(7) 0.0390 1.0000 Uani . . . . . . O1 O 0.1513(5) 0.4999(4) 0.4873(5) 0.0526 1.0000 Uani . . . . . . N11 N 0.0800(8) 0.3077(7) 0.3457(6) 0.0740 1.0000 Uani . . . . . . N12 N 0.0515(9) 0.7133(6) -0.0270(8) 0.0759 1.0000 Uani . . . . . . N13 N 0.4972(9) 0.5365(7) -0.2713(7) 0.0808 1.0000 Uani . . . . . . N14 N 0.4910(9) 0.1251(7) 0.1150(8) 0.0868 1.0000 Uani . . . . . . C11 C 0.1491(8) 0.3487(7) 0.2315(7) 0.0559 1.0000 Uani . . . . . . C12 C 0.1390(8) 0.6101(6) -0.0088(7) 0.0544 1.0000 Uani . . . . . . C13 C 0.4146(8) 0.4978(6) -0.1625(7) 0.0571 1.0000 Uani . . . . . . C14 C 0.4145(8) 0.2329(6) 0.0835(7) 0.0570 1.0000 Uani . . . . . . N1 N -0.1374(5) 0.1816(4) 0.6691(5) 0.0417 1.0000 Uani . . . . . . N2 N 0.1939(5) 0.1868(4) 0.6672(5) 0.0456 1.0000 Uani . . . . . . C3 C -0.0284(8) 0.0449(6) 0.7120(8) 0.0607 1.0000 Uani . . . . . . C4 C 0.1057(8) 0.0596(6) 0.7722(8) 0.0675 1.0000 Uani . . . . . . C5 C -0.2453(9) 0.1954(8) 0.7962(8) 0.0705 1.0000 Uani . . . . . . C6 C -0.2414(8) 0.1820(7) 0.5738(8) 0.0656 1.0000 Uani . . . . . . C7 C 0.3197(8) 0.1455(7) 0.5658(8) 0.0629 1.0000 Uani . . . . . . C8 C 0.2733(9) 0.2399(8) 0.7444(9) 0.0699 1.0000 Uani . . . . . . H31 H -0.0895(8) -0.0328(6) 0.7808(8) 0.10(2) 1.0000 Uiso . . . . . . H32 H 0.0185(8) 0.0257(6) 0.6292(8) 0.10(2) 1.0000 Uiso . . . . . . H41 H 0.0591(8) 0.0750(6) 0.8570(8) 0.080(17) 1.0000 Uiso . . . . . . H42 H 0.1797(8) -0.0258(6) 0.7951(8) 0.080(17) 1.0000 Uiso . . . . . . H51 H -0.3133(9) 0.2841(8) 0.7668(8) 0.095(16) 1.0000 Uiso . . . . . . H52 H -0.1799(9) 0.1949(8) 0.8587(8) 0.095(16) 1.0000 Uiso . . . . . . H53 H -0.3112(9) 0.1167(8) 0.8453(8) 0.095(16) 1.0000 Uiso . . . . . . H61 H -0.3114(8) 0.2696(7) 0.5469(8) 0.078(14) 1.0000 Uiso . . . . . . H62 H -0.3053(8) 0.1018(7) 0.6226(8) 0.078(14) 1.0000 Uiso . . . . . . H63 H -0.1736(8) 0.1750(7) 0.4901(8) 0.078(14) 1.0000 Uiso . . . . . . H71 H 0.3744(8) 0.2278(7) 0.4981(8) 0.090(15) 1.0000 Uiso . . . . . . H72 H 0.3964(8) 0.0717(7) 0.6154(8) 0.090(15) 1.0000 Uiso . . . . . . H73 H 0.2688(8) 0.1104(7) 0.5168(8) 0.090(15) 1.0000 Uiso . . . . . . H81 H 0.3302(9) 0.3210(8) 0.6773(9) 0.085(15) 1.0000 Uiso . . . . . . H82 H 0.1915(9) 0.2683(8) 0.8096(9) 0.085(15) 1.0000 Uiso . . . . . . H83 H 0.3478(9) 0.1653(8) 0.7964(9) 0.085(15) 1.0000 Uiso . . . . . . H1 H 0.2486 0.4850 0.4128 0.11(3) 1.0000 Uiso . . . . . . 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 0.04247(12) 0.04046(11) 0.03994(11) -0.01396(8) -0.00615(8) -0.00605(7) Cu1 0.0325(3) 0.0281(3) 0.0490(4) -0.0094(2) -0.0055(3) -0.0038(2) O1 0.0347(19) 0.0320(17) 0.077(3) -0.0107(17) -0.0058(19) -0.0033(14) N11 0.070(4) 0.092(4) 0.049(3) -0.022(3) -0.002(3) -0.010(3) N12 0.085(5) 0.052(3) 0.084(4) -0.023(3) -0.022(4) 0.004(3) N13 0.088(5) 0.072(4) 0.062(4) -0.017(3) 0.014(3) -0.024(3) N14 0.083(5) 0.063(4) 0.088(5) -0.017(3) -0.011(4) 0.014(3) C11 0.052(3) 0.063(3) 0.048(3) -0.016(3) -0.011(3) -0.006(3) C12 0.063(4) 0.045(3) 0.055(3) -0.020(3) -0.011(3) -0.005(3) C13 0.062(4) 0.050(3) 0.051(3) -0.011(3) -0.002(3) -0.018(3) C14 0.052(3) 0.049(3) 0.057(4) -0.015(3) -0.004(3) 0.001(3) N1 0.036(2) 0.034(2) 0.049(2) -0.0119(18) -0.0030(19) -0.0078(16) N2 0.039(2) 0.034(2) 0.054(3) -0.0081(18) -0.013(2) -0.0025(17) C3 0.048(3) 0.034(2) 0.086(5) -0.011(3) -0.010(3) -0.007(2) C4 0.053(4) 0.046(3) 0.072(4) 0.010(3) -0.017(3) -0.009(3) C5 0.064(4) 0.071(4) 0.071(4) -0.031(4) 0.015(4) -0.024(3) C6 0.055(4) 0.066(4) 0.077(5) -0.024(3) -0.014(3) -0.019(3) C7 0.047(3) 0.057(3) 0.075(4) -0.023(3) -0.009(3) 0.008(3) C8 0.064(4) 0.075(4) 0.080(5) -0.032(4) -0.032(4) -0.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 . C11 . 1.986(7) yes Au1 . C12 . 1.986(6) yes Au1 . C13 . 1.992(6) yes Au1 . C14 . 1.995(6) yes Cu1 . Cu1 2_566 2.9371(13) yes Cu1 . O1 2_566 1.936(4) yes Cu1 . O1 . 1.929(4) yes Cu1 . N11 . 2.435(6) yes Cu1 . N1 . 2.035(4) yes Cu1 . N2 . 2.059(4) yes Cu1 . C3 . 2.802(5) yes Cu1 . C4 . 2.838(5) yes O1 . H1 . 1.030 no N11 . C11 . 1.129(8) yes N12 . C12 . 1.144(8) yes N13 . C13 . 1.130(9) yes N14 . C14 . 1.129(8) yes N1 . C3 . 1.481(7) yes N1 . C5 . 1.471(8) yes N1 . C6 . 1.477(8) yes N2 . C4 . 1.484(7) yes N2 . C7 . 1.458(8) yes N2 . C8 . 1.476(8) yes C3 . C4 . 1.482(9) yes C3 . H32 . 0.9500(2) no C3 . C4 . 1.482(9) yes C3 . H31 . 0.9500(3) no C4 . H42 . 0.9500(3) no C4 . H41 . 0.9500(2) no C5 . H52 . 0.95001(19) no C5 . H53 . 0.9500(3) no C5 . H51 . 0.9500(3) no C6 . H62 . 0.9500(3) no C6 . H63 . 0.9500(2) no C6 . H61 . 0.9500(3) no C7 . H72 . 0.9500(3) no C7 . H73 . 0.95001(16) no C7 . H71 . 0.9500(3) no C8 . H82 . 0.9500(2) no C8 . H83 . 0.9500(3) no C8 . H81 . 0.9500(3) no