#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012618.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_2012618 loop_ _publ_author_name 'Piro, Oscar E.' 'Castellano, Eduardo E.' 'Piatti, Roberto C. V.' 'Bolz\'an, Agust\'in E.' 'Arvia, Alejandro J.' _publ_section_title ; Two thiourea-containing gold(I) complexes ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m252 _journal_page_last m255 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Au (C H4 N2 S)2]2 S O4' _chemical_formula_moiety 'C4 H16 Au2 N8 O4 S5' _chemical_formula_sum 'C4 H16 Au2 N8 O4 S5' _chemical_formula_weight 794.48 _chemical_name_systematic ; Bis[bis(thiourea-\kS)gold(I)] sulfate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 88.8130(9) _cell_angle_beta 85.0540(11) _cell_angle_gamma 88.2170(12) _cell_formula_units_Z 4 _cell_length_a 8.05900(10) _cell_length_b 11.4980(2) _cell_length_c 20.0690(4) _cell_measurement_reflns_used 25866 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.44 _cell_measurement_theta_min 3.05 _cell_volume 1851.52(5) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD Server Software (Nonius, 1998)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_av_sigmaI/netI 0.033 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 18534 _diffrn_reflns_theta_full 27.44 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_min 3.05 _exptl_absorpt_coefficient_mu 16.420 _exptl_absorpt_correction_T_max 0.131 _exptl_absorpt_correction_T_min 0.010 _exptl_absorpt_correction_type 'Gaussian integration' _exptl_absorpt_process_details '(Coppens, 1970)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.850 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1464 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.14 _refine_diff_density_max 1.49 _refine_diff_density_min -3.03 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 8386 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.055 _refine_ls_R_factor_gt 0.049 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.077P)^2^+22.72P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_gt 0.133 _refine_ls_wR_factor_ref 0.139 _reflns_number_gt 7569 _reflns_number_total 8386 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bm1485.cif _[local]_cod_data_source_block II _cod_database_code 2012618 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Au1 1.01064(5) 0.14266(3) 0.06587(19) 0.03105(11) Uani d . 1 . . Au S11 0.8719(4) 0.3096(2) 0.03797(15) 0.0475(7) Uani d . 1 . . S C11 0.8783(12) 0.4073(8) 0.1017(5) 0.0309(19) Uani d . 1 . . C N11 0.9021(11) 0.3761(8) 0.1639(4) 0.0367(19) Uani d . 1 . . N H11A 0.9011 0.4280 0.1942 0.044 Uiso calc R 1 . . H H11B 0.9186 0.3039 0.1741 0.044 Uiso calc R 1 . . H N13 0.8528(11) 0.5193(7) 0.0863(5) 0.038(2) Uani d . 1 . . N H13A 0.8519 0.5708 0.1167 0.046 Uiso calc R 1 . . H H13B 0.8373 0.5400 0.0458 0.046 Uiso calc R 1 . . H S12 1.1659(3) -0.0234(2) 0.08211(15) 0.0384(6) Uani d . 1 . . S C12 1.0469(12) -0.1145(8) 0.1356(5) 0.0293(19) Uani d . 1 . . C N12 0.9208(10) -0.0776(7) 0.1746(5) 0.0336(18) Uani d . 1 . . N H12A 0.8669 -0.1255 0.2012 0.040 Uiso calc R 1 . . H H12B 0.8910 -0.0051 0.1739 0.040 Uiso calc R 1 . . H N14 1.0924(13) -0.2273(8) 0.1369(5) 0.047(2) Uani d . 1 . . N H14A 1.0381 -0.2748 0.1636 0.056 Uiso calc R 1 . . H H14B 1.1761 -0.2523 0.1111 0.056 Uiso calc R 1 . . H Au2 0.46309(5) 0.64309(3) 0.06301(19) 0.03105(11) Uani d . 1 . . Au S21 0.2982(3) 0.4851(2) 0.07996(14) 0.0372(6) Uani d . 1 . . S C21 0.3936(12) 0.3916(8) 0.1354(5) 0.0290(18) Uani d . 1 . . C N21 0.4980(10) 0.4269(7) 0.1747(4) 0.0326(17) Uani d . 1 . . N H21A 0.5407 0.3787 0.2024 0.039 Uiso calc R 1 . . H H21B 0.5254 0.4986 0.1735 0.039 Uiso calc R 1 . . H N23 0.3525(13) 0.2801(8) 0.1378(5) 0.045(2) Uani d . 1 . . N H23A 0.3958 0.2326 0.1656 0.054 Uiso calc R 1 . . H H23B 0.2826 0.2556 0.1116 0.054 Uiso calc R 1 . . H S22 0.6177(4) 0.8024(2) 0.03516(15) 0.0456(7) Uani d . 1 . . S C22 0.5805(12) 0.9040(8) 0.0993(5) 0.0300(19) Uani d . 1 . . C N22 0.5300(11) 0.8727(7) 0.1595(4) 0.0342(18) Uani d . 1 . . N H22A 0.5164 0.9237 0.1904 0.041 Uiso calc R 1 . . H H22B 0.5098 0.8009 0.1688 0.041 Uiso calc R 1 . . H N24 0.6125(12) 1.0125(8) 0.0832(5) 0.041(2) Uani d . 1 . . N H24A 0.6000 1.0651 0.1132 0.049 Uiso calc R 1 . . H H24B 0.6461 1.0311 0.0427 0.049 Uiso calc R 1 . . H Au3 0.19825(6) 0.24665(4) 0.3959(2) 0.04073(12) Uani d . 1 . . Au S31 0.2925(5) 0.1080(2) 0.46792(15) 0.0473(7) Uani d . 1 . . S C31 0.2949(13) 0.1765(9) 0.5431(6) 0.037(2) Uani d . 1 . . C N31 0.2258(15) 0.2793(10) 0.5555(6) 0.059(3) Uani d . 1 . . N H31A 0.2314 0.3100 0.5939 0.070 Uiso calc R 1 . . H H31B 0.1748 0.3161 0.5252 0.070 Uiso calc R 1 . . H N33 0.3723(12) 0.1226(9) 0.5912(5) 0.041(2) Uani d . 1 . . N H33A 0.3761 0.1552 0.6292 0.049 Uiso calc R 1 . . H H33B 0.4187 0.0551 0.5843 0.049 Uiso calc R 1 . . H S32 0.0965(4) 0.3800(3) 0.32271(18) 0.0530(8) Uani d . 1 . . S C32 0.2449(13) 0.4832(9) 0.3092(5) 0.035(2) Uani d . 1 . . C N32 0.3905(11) 0.4768(9) 0.3345(5) 0.042(2) Uani d . 1 . . N H32A 0.4595 0.5321 0.3270 0.051 Uiso calc R 1 . . H H32B 0.4166 0.4173 0.3585 0.051 Uiso calc R 1 . . H N34 0.2051(13) 0.5769(8) 0.2715(5) 0.046(2) Uani d . 1 . . N H34A 0.2746 0.6319 0.2641 0.055 Uiso calc R 1 . . H H34B 0.1103 0.5816 0.2548 0.055 Uiso calc R 1 . . H Au4 0.2320(6) 0.75972(4) 0.39976(2) 0.0394(12) Uani d . 1 . . Au S41 0.3019(3) 0.8870(3) 0.31424(16) 0.0465(7) Uani d . 1 . . S C41 0.1330(12) 0.9799(9) 0.3055(5) 0.0310(19) Uani d . 1 . . C N41 -0.0158(12) 0.9596(9) 0.3314(5) 0.044(2) Uani d . 1 . . N H41A -0.0966 1.0077 0.3244 0.053 Uiso calc R 1 . . H H41B -0.0340 0.8980 0.3556 0.053 Uiso calc R 1 . . H N43 0.1632(13) 1.0741(9) 0.2682(5) 0.046(2) Uani d . 1 . . N H43A 0.0833 1.1228 0.2609 0.055 Uiso calc R 1 . . H H43B 0.2628 1.0868 0.2511 0.055 Uiso calc R 1 . . H S42 0.1901(5) 0.6262(3) 0.48489(15) 0.0496(7) Uani d . 1 . . S C42 0.2530(13) 0.6980(9) 0.5543(5) 0.035(2) Uani d . 1 . . C N42 0.2649(14) 0.8113(8) 0.5559(5) 0.050(3) Uani d . 1 . . N H42A 0.2919 0.8435 0.5916 0.060 Uiso calc R 1 . . H H42B 0.2457 0.8533 0.5213 0.060 Uiso calc R 1 . . H N44 0.2818(12) 0.6328(8) 0.6066(5) 0.041(2) Uani d . 1 . . N H44A 0.3089 0.6642 0.6425 0.050 Uiso calc R 1 . . H H44B 0.2737 0.5585 0.6050 0.050 Uiso calc R 1 . . H S1 0.7264(3) 0.66129(18) 0.26477(12) 0.0278(4) Uani d . 1 . . S O11 0.7105(10) 0.5947(6) 0.3283(4) 0.0410(17) Uani d . 1 . . O O12 0.8734(10) 0.6168(7) 0.2222(4) 0.0420(17) Uani d . 1 . . O O13 0.7500(9) 0.7839(6) 0.2786(4) 0.0357(15) Uani d . 1 . . O O14 0.5758(10) 0.6501(6) 0.2295(4) 0.0404(17) Uani d . 1 . . O S2 0.6596(3) 0.15489(18) 0.25928(12) 0.0275(4) Uani d . 1 . . S O21 0.6170(10) 0.2759(6) 0.2758(4) 0.0364(16) Uani d . 1 . . O O22 0.6700(10) 0.0847(6) 0.3208(4) 0.0415(17) Uani d . 1 . . O O23 0.8244(10) 0.1496(7) 0.2209(4) 0.0438(18) Uani d . 1 . . O O24 0.5320(10) 0.1101(6) 0.2182(4) 0.0421(18) Uani d . 1 . . O loop_ _atom_site_aniso_label _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 Au1 0.0353(2) 0.02701(18) 0.0310(2) -0.00270(14) -0.00351(14) 0.00108(14) S11 0.074(2) 0.0343(13) 0.0366(15) 0.0132(13) -0.0249(14) -0.0032(11) C11 0.033(5) 0.020(4) 0.040(5) -0.002(3) -0.003(4) 0.002(4) N11 0.043(5) 0.035(4) 0.032(5) -0.004(4) -0.005(4) 0.008(4) N13 0.038(5) 0.026(4) 0.051(6) 0.002(3) -0.010(4) 0.000(4) S12 0.0341(12) 0.0359(12) 0.0425(15) 0.0049(10) 0.0081(10) 0.0074(11) C12 0.037(5) 0.024(4) 0.027(5) 0.001(4) -0.007(4) -0.003(3) N12 0.037(4) 0.021(4) 0.042(5) 0.000(3) 0.002(4) -0.001(3) N14 0.056(6) 0.026(4) 0.056(6) 0.011(4) 0.009(5) -0.003(4) Au2 0.0356(2) 0.02640(18) 0.0311(2) 0.00183(14) -0.00427(15) 0.00084(14) S21 0.0402(13) 0.0329(12) 0.0412(14) -0.0041(10) -0.0188(11) 0.0043(10) C21 0.032(5) 0.027(4) 0.027(5) -0.001(3) -0.002(4) 0.000(4) N21 0.032(4) 0.027(4) 0.040(5) 0.000(3) -0.007(3) 0.002(3) N23 0.053(6) 0.031(4) 0.054(6) -0.010(4) -0.022(5) 0.004(4) S22 0.0619(18) 0.0353(13) 0.0373(15) -0.0109(12) 0.0123(13) -0.0042(11) C22 0.032(5) 0.029(4) 0.030(5) 0.002(4) -0.011(4) 0.005(4) N22 0.049(5) 0.028(4) 0.026(4) -0.004(3) -0.003(4) -0.003(3) N24 0.056(6) 0.032(4) 0.036(5) -0.007(4) -0.009(4) 0.005(4) Au3 0.0503(2) 0.0412(2) 0.0323(2) -0.00862(18) -0.01174(18) 0.00633(17) S31 0.076(2) 0.0358(13) 0.0319(14) 0.0032(13) -0.0145(13) -0.0006(11) C31 0.039(5) 0.032(5) 0.041(6) -0.005(4) -0.010(4) 0.007(4) N31 0.071(7) 0.059(7) 0.049(6) 0.021(6) -0.027(6) -0.022(5) N33 0.043(5) 0.049(5) 0.034(5) -0.003(4) -0.017(4) 0.007(4) S32 0.0419(15) 0.0626(19) 0.0573(19) -0.0202(13) -0.0202(14) 0.0297(16) C32 0.035(5) 0.035(5) 0.033(5) -0.001(4) -0.003(4) -0.005(4) N32 0.031(4) 0.043(5) 0.054(6) 0.000(4) -0.009(4) 0.003(4) N34 0.052(6) 0.032(4) 0.054(6) -0.002(4) -0.003(5) 0.004(4) Au4 0.0487(2) 0.0395(2) 0.0306(2) 0.00233(17) -0.00904(17) 0.00261(16) S41 0.0358(13) 0.0571(17) 0.0445(16) 0.0073(12) 0.0011(11) 0.0175(13) C41 0.032(5) 0.038(5) 0.024(5) -0.003(4) -0.011(4) -0.005(4) N41 0.041(5) 0.044(5) 0.046(6) 0.006(4) -0.006(4) 0.011(4) N43 0.046(5) 0.040(5) 0.053(6) -0.007(4) -0.007(5) 0.010(4) S42 0.082(2) 0.0357(13) 0.0343(15) -0.0133(14) -0.0190(14) 0.0027(11) C42 0.039(5) 0.032(5) 0.031(5) 0.001(4) 0.001(4) 0.005(4) N42 0.077(7) 0.035(5) 0.041(6) -0.013(5) -0.020(5) -0.002(4) N44 0.058(6) 0.031(4) 0.036(5) -0.003(4) -0.015(4) 0.001(4) S1 0.0354(11) 0.0198(9) 0.0288(11) -0.0036(8) -0.0055(9) 0.0017(8) O11 0.054(5) 0.034(4) 0.036(4) -0.007(3) -0.007(3) 0.009(3) O12 0.045(4) 0.036(4) 0.044(5) 0.005(3) 0.003(3) -0.004(3) O13 0.051(4) 0.021(3) 0.037(4) -0.010(3) -0.004(3) -0.001(3) O14 0.046(4) 0.033(4) 0.046(4) -0.005(3) -0.022(3) -0.002(3) S2 0.0366(11) 0.0196(9) 0.0266(11) 0.0020(8) -0.0046(9) -0.0001(8) O21 0.053(4) 0.023(3) 0.033(4) 0.014(3) -0.011(3) -0.008(3) O22 0.058(5) 0.031(4) 0.034(4) 0.001(3) -0.005(3) 0.012(3) O23 0.044(4) 0.035(4) 0.049(5) 0.007(3) 0.010(4) 0.004(3) O24 0.048(4) 0.031(4) 0.051(5) -0.005(3) -0.019(4) 0.000(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 S11 . 2.276(3) ? Au1 S12 . 2.283(3) ? S11 C11 . 1.724(10) ? C11 N11 . 1.320(13) ? C11 N13 . 1.332(12) ? N11 H11A . 0.8600 ? N11 H11B . 0.8600 ? N13 H13A . 0.8600 ? N13 H13B . 0.8600 ? S12 C12 . 1.734(10) ? C12 N12 . 1.294(13) ? C12 N14 . 1.337(12) ? N12 H12A . 0.8600 ? N12 H12B . 0.8600 ? N14 H14A . 0.8600 ? N14 H14B . 0.8600 ? Au2 S22 . 2.280(3) ? Au2 S21 . 2.287(3) ? S21 C21 . 1.740(10) ? C21 N21 . 1.283(13) ? C21 N23 . 1.333(13) ? N21 H21A . 0.8600 ? N21 H21B . 0.8600 ? N23 H23A . 0.8600 ? N23 H23B . 0.8600 ? S22 C22 . 1.757(10) ? C22 N22 . 1.289(13) ? C22 N24 . 1.311(13) ? N22 H22A . 0.8600 ? N22 H22B . 0.8600 ? N24 H24A . 0.8600 ? N24 H24B . 0.8600 ? Au3 S32 . 2.284(3) ? Au3 S31 . 2.286(3) ? S31 C31 . 1.719(12) ? C31 N31 . 1.310(15) ? C31 N33 . 1.325(13) ? N31 H31A . 0.8600 ? N31 H31B . 0.8600 ? N33 H33A . 0.8600 ? N33 H33B . 0.8600 ? S32 C32 . 1.712(11) ? C32 N32 . 1.318(13) ? C32 N34 . 1.350(14) ? N32 H32A . 0.8600 ? N32 H32B . 0.8600 ? N34 H34A . 0.8600 ? N34 H34B . 0.8600 ? Au4 S41 . 2.277(3) ? Au4 S42 . 2.283(3) ? S41 C41 . 1.722(10) ? C41 N41 . 1.291(14) ? C41 N43 . 1.322(14) ? N41 H41A . 0.8600 ? N41 H41B . 0.8600 ? N43 H43A . 0.8600 ? N43 H43B . 0.8600 ? S42 C42 . 1.754(11) ? C42 N42 . 1.309(14) ? C42 N44 . 1.310(13) ? N42 H42A . 0.8600 ? N42 H42B . 0.8600 ? N44 H44A . 0.8600 ? N44 H44B . 0.8600 ? S1 O13 . 1.464(7) ? S1 O14 . 1.467(7) ? S1 O11 . 1.472(8) ? S1 O12 . 1.483(8) ? S2 O21 . 1.460(6) ? S2 O22 . 1.468(7) ? S2 O23 . 1.477(8) ? S2 O24 . 1.483(8) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle S11 Au1 S12 173.49(11) C11 S11 Au1 108.7(3) N11 C11 N13 119.6(10) N11 C11 S11 123.5(7) N13 C11 S11 116.8(8) C11 N11 H11A 120.0 C11 N11 H11B 120.0 H11A N11 H11B 120.0 C11 N13 H13A 120.0 C11 N13 H13B 120.0 H13A N13 H13B 120.0 C12 S12 Au1 107.7(3) N12 C12 N14 119.6(9) N12 C12 S12 123.0(7) N14 C12 S12 117.3(8) C12 N12 H12A 120.0 C12 N12 H12B 120.0 H12A N12 H12B 120.0 C12 N14 H14A 120.0 C12 N14 H14B 120.0 H14A N14 H14B 120.0 S22 Au2 S21 173.97(11) C21 S21 Au2 106.9(3) N21 C21 N23 119.3(9) N21 C21 S21 122.4(7) N23 C21 S21 118.3(8) C21 N21 H21A 120.0 C21 N21 H21B 120.0 H21A N21 H21B 120.0 C21 N23 H23A 120.0 C21 N23 H23B 120.0 H23A N23 H23B 120.0 C22 S22 Au2 108.4(3) N22 C22 N24 121.8(10) N22 C22 S22 121.7(7) N24 C22 S22 116.4(8) C22 N22 H22A 120.0 C22 N22 H22B 120.0 H22A N22 H22B 120.0 C22 N24 H24A 120.0 C22 N24 H24B 120.0 H24A N24 H24B 120.0 S32 Au3 S31 177.70(12) C31 S31 Au3 105.2(4) N31 C31 N33 118.2(11) N31 C31 S31 123.7(9) N33 C31 S31 118.1(8) C31 N31 H31A 120.0 C31 N31 H31B 120.0 H31A N31 H31B 120.0 C31 N33 H33A 120.0 C31 N33 H33B 120.0 H33A N33 H33B 120.0 C32 S32 Au3 106.1(4) N32 C32 N34 119.5(10) N32 C32 S32 123.8(9) N34 C32 S32 116.6(8) C32 N32 H32A 120.0 C32 N32 H32B 120.0 H32A N32 H32B 120.0 C32 N34 H34A 120.0 C32 N34 H34B 120.0 H34A N34 H34B 120.0 S41 Au4 S42 174.13(12) C41 S41 Au4 107.9(4) N41 C41 N43 120.8(10) N41 C41 S41 123.6(8) N43 C41 S41 115.6(8) C41 N41 H41A 120.0 C41 N41 H41B 120.0 H41A N41 H41B 120.0 C41 N43 H43A 120.0 C41 N43 H43B 120.0 H43A N43 H43B 120.0 C42 S42 Au4 103.4(4) N42 C42 N44 120.7(10) N42 C42 S42 122.7(8) N44 C42 S42 116.5(8) C42 N42 H42A 120.0 C42 N42 H42B 120.0 H42A N42 H42B 120.0 C42 N44 H44A 120.0 C42 N44 H44B 120.0 H44A N44 H44B 120.0 O13 S1 O14 109.7(4) O13 S1 O11 109.2(4) O14 S1 O11 109.9(5) O13 S1 O12 108.8(4) O14 S1 O12 109.5(5) O11 S1 O12 109.7(5) O21 S2 O22 110.1(4) O21 S2 O23 108.9(5) O22 S2 O23 108.2(5) O21 S2 O24 109.0(4) O22 S2 O24 111.0(5) O23 S2 O24 109.6(5) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N11 H11A O12 . 0.86 2.25 3.021(12) 149 N11 H11B O23 . 0.86 2.12 2.889(12) 148 N13 H13A O12 . 0.86 2.21 2.990(13) 150 N13 H13B S21 2_665 0.86 2.86 3.651(10) 154 N12 H12A O13 1_545 0.86 2.03 2.879(11) 168 N12 H12B O23 . 0.86 2.07 2.854(11) 152 N14 H14A O12 1_545 0.86 2.12 2.969(13) 172 N21 H21A O21 . 0.86 2.00 2.850(11) 172 N21 H21B O14 . 0.86 2.16 2.920(11) 147 N23 H23A O24 . 0.86 2.09 2.935(12) 169 N22 H22A O24 1_565 0.86 2.24 2.997(11) 147 N22 H22A S41 . 0.86 2.93 3.473(9) 123 N22 H22B O14 . 0.86 2.18 2.923(11) 145 N24 H24A O24 1_565 0.86 2.20 2.965(13) 148 N24 H24B S12 2_765 0.86 2.82 3.633(10) 159 N31 H31A O11 2_666 0.86 2.02 2.863(13) 166 N31 H31B S42 2_566 0.86 3.02 3.643(11) 131 N33 H33A O13 2_666 0.86 2.15 2.926(13) 149 N33 H33A S41 2_666 0.86 2.94 3.369(9) 112 N33 H33B O22 2_656 0.86 2.54 2.949(11) 110 N32 H32A O11 . 0.86 2.17 2.942(12) 149 N32 H32A O14 . 0.86 2.49 3.179(13) 138 N32 H32B N44 2_666 0.86 2.63 3.198(13) 125 N34 H34A O14 . 0.86 2.48 3.167(13) 137 N34 H34B O12 1_455 0.86 2.10 2.950(13) 171 N41 H41A O22 1_465 0.86 2.06 2.896(12) 163 N43 H43A O23 1_465 0.86 2.31 3.061(13) 146 N43 H43B O24 1_565 0.86 2.24 3.093(13) 173 N42 H42A O22 2_666 0.86 2.01 2.866(13) 174 N44 H44A O21 2_666 0.86 1.94 2.799(12) 175 N44 H44B O11 2_666 0.86 2.20 2.901(11) 139 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 N11 C11 S11 Au1 -22.9(10) N13 C11 S11 Au1 159.0(7) N12 C12 S12 Au1 -20.3(9) N14 C12 S12 Au1 161.4(8) N21 C21 S21 Au2 21.9(9) N23 C21 S21 Au2 -159.9(8) N22 C22 S22 Au2 24.1(9) N24 C22 S22 Au2 -158.2(7) N31 C31 S31 Au3 11.2(12) N33 C31 S31 Au3 -168.2(8) N32 C32 S32 Au3 3.8(10) N34 C32 S32 Au3 -174.5(8) N41 C41 S41 Au4 -16.0(10) N43 C41 S41 Au4 166.0(7) N42 C42 S42 Au4 19.2(11) N44 C42 S42 Au4 -163.5(8) _cod_database_fobs_code 2012618 _journal_paper_doi 10.1107/S0108270102003062