# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _audit_creation_date 26-07-02 _journal_coden_Cambridge 182 _publ_contact_author_name 'Dr Mir Wais Hosseini' _publ_contact_author_address ; Laboratoire de Chimie de Coordination Organique Universite Louis Pasteur Strasbourg F-67000 FRANCE ; _publ_contact_author_email HOSSEINI@CHIMIE.U-STRASBG.FR _publ_requested_journal 'Chemical Communications' _publ_section_title ; Molecular Tectonics: Design of Luminescent H-Bonded Molecular networks ; loop_ _publ_author_name _publ_author_address 'Carmen Paraschiv' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur 67000 Strasbourg FRANCE ; 'Sylvie Ferlay' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur 67000 Strasbourg FRANCE ; 'Mir Wais Hosseini' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur 67000 Strasbourg FRANCE ; 'Veronique Bulach' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur 67000 Strasbourg FRANCE ; 'Jean Marc Planeix' ; Laboratoire de Chimie de Coordination Organique UMR CNRS 7140 Universite Louis Pasteur 67000 Strasbourg FRANCE ; data_vero104 _database_code_depnum_ccdc_archive 'CCDC 243551' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C8 H16 N4, 2(C2 Au N2)' _chemical_formula_sum 'C12 H16 Au2 N8' _chemical_formula_weight 666.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.4496(13) _cell_length_b 6.5736(4) _cell_length_c 13.0371(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.790(5) _cell_angle_gamma 90.00 _cell_volume 1649.04(17) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8310 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 2.684 _exptl_crystal_density_diffrn 2.684 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1208 _exptl_absorpt_coefficient_mu 17.781 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0625 _exptl_absorpt_correction_T_max 0.1756 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40668 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0224 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 30.03 _reflns_number_total 2407 _reflns_number_gt 2337 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+4.0089P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2407 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0256 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_ref 0.0683 _refine_ls_wR_factor_gt 0.0677 _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_restrained_S_all 1.180 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.046787(7) 0.27085(2) 0.382358(10) 0.01711(7) Uani 1 1 d . . . N1 N 0.12723(16) 0.2143(4) 0.8415(3) 0.0182(5) Uani 1 1 d . . . H1 H 0.1119 0.2140 0.8969 0.022 Uiso 1 1 calc . . . N2 N 0.20289(16) 0.2090(5) 0.7575(2) 0.0199(6) Uani 1 1 d . . . H2 H 0.2435 0.2001 0.7486 0.024 Uiso 1 1 calc . . . N4 N -0.0740(2) 0.2376(6) 0.4799(4) 0.0313(8) Uani 1 1 d . . . N3 N 0.1801(2) 0.2971(6) 0.3159(4) 0.0314(8) Uani 1 1 d . . . C1 C 0.1358(3) 0.2357(6) 0.6682(4) 0.0257(9) Uani 1 1 d . . . H1A H 0.1277 0.1240 0.6144 0.031 Uiso 1 1 calc R . . H1B H 0.1344 0.3672 0.6305 0.031 Uiso 1 1 calc R . . C2 C 0.0822(2) 0.2306(5) 0.7263(4) 0.0213(7) Uani 1 1 d . . . H2A H 0.0540 0.3566 0.7129 0.026 Uiso 1 1 calc R . . H2B H 0.0510 0.1116 0.7035 0.026 Uiso 1 1 calc R . . C3 C 0.19347(17) 0.2004(5) 0.8510(3) 0.0161(5) Uani 1 1 d . . . C4 C 0.1301(2) 0.2873(5) 0.3376(4) 0.0213(7) Uani 1 1 d . . . C5 C -0.0316(3) 0.2518(6) 0.4399(4) 0.0228(9) Uani 1 1 d . . . C6 C 0.25100(17) 0.1714(6) 0.9568(3) 0.0235(6) Uani 1 1 d . . . H6A H 0.2961 0.1822 0.9446 0.028 Uiso 1 1 calc R . . H6B H 0.2478 0.0330 0.9847 0.028 Uiso 1 1 calc R . . 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 0.01786(10) 0.01924(10) 0.01592(10) 0.00032(3) 0.00793(6) 0.00039(3) N1 0.0172(13) 0.0225(14) 0.0158(13) -0.0011(10) 0.0066(10) 0.0005(9) N2 0.0192(13) 0.0297(16) 0.0136(12) 0.0003(10) 0.0092(10) 0.0001(11) N4 0.0287(19) 0.038(2) 0.032(2) 0.0016(13) 0.0174(16) 0.0005(12) N3 0.0291(17) 0.0280(17) 0.044(2) -0.0020(15) 0.0208(15) -0.0007(14) C1 0.026(2) 0.035(2) 0.0162(19) -0.0004(12) 0.0076(15) 0.0017(13) C2 0.0136(16) 0.0279(18) 0.0180(18) -0.0028(12) -0.0004(13) -0.0011(11) C3 0.0170(12) 0.0176(13) 0.0134(12) -0.0036(11) 0.0046(10) 0.0018(11) C4 0.0249(17) 0.0178(16) 0.0225(17) 0.0004(12) 0.0098(14) 0.0015(12) C5 0.027(2) 0.0232(17) 0.019(2) -0.0012(11) 0.0098(17) 0.0011(12) C6 0.0206(14) 0.0276(18) 0.0185(14) -0.0049(13) 0.0015(11) 0.0031(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C4 1.982(4) . ? Au1 C5 1.990(5) . ? Au1 Au1 3.3317(3) 2 ? N1 C3 1.321(4) . ? N1 C2 1.476(5) . ? N1 H1 0.8800 . ? N2 C3 1.298(4) . ? N2 C1 1.478(6) . ? N2 H2 0.8800 . ? N4 C5 1.157(7) . ? N3 C4 1.152(6) . ? C1 C2 1.530(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C6 1.491(5) . ? C6 C6 1.538(7) 7_557 ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Au1 C5 175.30(16) . . ? C4 Au1 Au1 86.80(13) . 2 ? C5 Au1 Au1 97.87(15) . 2 ? C3 N1 C2 111.6(3) . . ? C3 N1 H1 124.2 . . ? C2 N1 H1 124.2 . . ? C3 N2 C1 110.6(3) . . ? C3 N2 H2 124.7 . . ? C1 N2 H2 124.7 . . ? N2 C1 C2 103.7(3) . . ? N2 C1 H1A 111.0 . . ? C2 C1 H1A 111.0 . . ? N2 C1 H1B 111.0 . . ? C2 C1 H1B 111.0 . . ? H1A C1 H1B 109.0 . . ? N1 C2 C1 101.6(3) . . ? N1 C2 H2A 111.5 . . ? C1 C2 H2A 111.5 . . ? N1 C2 H2B 111.5 . . ? C1 C2 H2B 111.5 . . ? H2A C2 H2B 109.3 . . ? N2 C3 N1 112.5(3) . . ? N2 C3 C6 123.6(3) . . ? N1 C3 C6 124.0(3) . . ? N3 C4 Au1 177.2(4) . . ? N4 C5 Au1 175.5(5) . . ? C3 C6 C6 112.5(4) . 7_557 ? C3 C6 H6A 109.1 . . ? C6 C6 H6A 109.1 7_557 . ? C3 C6 H6B 109.1 . . ? C6 C6 H6B 109.1 7_557 . ? H6A C6 H6B 107.8 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.476 _refine_diff_density_min -3.552 _refine_diff_density_rms 0.284 data_vero105_c _database_code_depnum_ccdc_archive 'CCDC 243552' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H20 N4, 2(C2 Au N2)' _chemical_formula_sum 'C18 H20 Au2 N8' _chemical_formula_weight 742.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7502(2) _cell_length_b 7.3697(2) _cell_length_c 11.2137(4) _cell_angle_alpha 87.514(2) _cell_angle_beta 85.612(2) _cell_angle_gamma 67.274(2) _cell_volume 512.97(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5331 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 28.82 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 2.403 _exptl_crystal_density_diffrn 2.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 342 _exptl_absorpt_coefficient_mu 14.304 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0445 _exptl_absorpt_correction_T_max 0.488 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20948 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 30.51 _reflns_number_total 3062 _reflns_number_gt 2794 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3062 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0256 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_ref 0.0543 _refine_ls_wR_factor_gt 0.0530 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.248350(18) 0.039514(14) 0.887975(9) 0.03013(5) Uani 1 1 d . . . N1 N 0.3584(5) -0.1470(4) 0.6334(3) 0.0361(6) Uani 1 1 d . . . N2 N 0.0968(6) 0.2741(5) 1.1269(3) 0.0460(8) Uani 1 1 d . . . N3 N 0.6907(4) 0.5428(4) 0.2347(2) 0.0266(5) Uani 1 1 d . . . H10 H 0.8254 0.4776 0.2091 0.032 Uiso 1 1 calc R . . N4 N 0.4579(4) 0.7282(4) 0.3845(2) 0.0277(5) Uani 1 1 d . . . H11 H 0.4371 0.7667 0.4593 0.033 Uiso 1 1 calc R . . C1 C 0.3225(6) -0.0836(5) 0.7281(3) 0.0307(6) Uani 1 1 d . . . C2 C 0.1575(6) 0.1821(5) 1.0419(3) 0.0347(7) Uani 1 1 d . . . C3 C 1.1582(5) 0.3104(4) 0.4962(3) 0.0246(6) Uani 1 1 d . . . H3 H 1.2662 0.1811 0.4939 0.030 Uiso 1 1 calc R . . C4 C 0.9909(5) 0.3631(4) 0.4213(3) 0.0257(6) Uani 1 1 d . . . H4 H 0.9841 0.2700 0.3674 0.031 Uiso 1 1 calc R . . C5 C 0.8314(5) 0.5533(4) 0.4249(2) 0.0222(5) Uani 1 1 d . . . C6 C 0.6524(5) 0.6097(4) 0.3444(2) 0.0238(5) Uani 1 1 d . . . C7 C 0.5211(5) 0.5707(5) 0.1523(3) 0.0327(7) Uani 1 1 d . . . H7A H 0.5519 0.4465 0.1101 0.039 Uiso 1 1 calc R . . H7B H 0.5187 0.6732 0.0917 0.039 Uiso 1 1 calc R . . C8 C 0.3032(6) 0.6323(5) 0.2217(3) 0.0380(8) Uani 1 1 d . . . H8A H 0.2928 0.5181 0.2675 0.046 Uiso 1 1 calc R . . H8B H 0.1872 0.6780 0.1652 0.046 Uiso 1 1 calc R . . C9 C 0.2751(5) 0.7975(5) 0.3074(3) 0.0339(7) Uani 1 1 d . . . H9A H 0.2719 0.9165 0.2616 0.041 Uiso 1 1 calc R . . H9B H 0.1380 0.8313 0.3567 0.041 Uiso 1 1 calc R . . 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 0.03128(9) 0.02996(7) 0.02691(7) -0.00389(4) -0.00067(5) -0.00917(6) N1 0.0368(17) 0.0368(14) 0.0338(14) -0.0047(11) -0.0003(12) -0.0130(13) N2 0.046(2) 0.0537(18) 0.0325(15) -0.0087(13) 0.0013(14) -0.0129(16) N3 0.0270(13) 0.0337(12) 0.0192(10) -0.0015(9) -0.0063(10) -0.0107(10) N4 0.0215(13) 0.0337(12) 0.0240(11) -0.0021(9) -0.0052(10) -0.0055(10) C1 0.0286(17) 0.0299(14) 0.0321(15) -0.0014(11) -0.0014(13) -0.0098(13) C2 0.0327(19) 0.0409(17) 0.0265(15) -0.0041(12) 0.0005(13) -0.0097(14) C3 0.0240(15) 0.0243(12) 0.0243(13) -0.0027(9) -0.0056(11) -0.0070(11) C4 0.0261(16) 0.0249(12) 0.0260(13) -0.0044(10) -0.0061(11) -0.0082(11) C5 0.0213(14) 0.0272(12) 0.0188(11) -0.0017(9) -0.0033(10) -0.0096(11) C6 0.0256(15) 0.0251(12) 0.0225(12) 0.0011(9) -0.0053(11) -0.0110(11) C7 0.0364(19) 0.0387(15) 0.0244(13) -0.0008(11) -0.0135(13) -0.0139(14) C8 0.0334(19) 0.0434(18) 0.0403(18) 0.0041(14) -0.0179(15) -0.0157(15) C9 0.0212(16) 0.0466(18) 0.0270(15) 0.0077(13) -0.0091(12) -0.0049(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 1.986(3) . ? Au1 C2 1.989(3) . ? N1 C1 1.149(4) . ? N2 C2 1.148(5) . ? N3 C6 1.314(3) . ? N3 C7 1.473(4) . ? N3 H10 0.8800 . ? N4 C6 1.322(4) . ? N4 C9 1.473(4) . ? N4 H11 0.8800 . ? C3 C4 1.382(4) . ? C3 C5 1.392(4) 2_766 ? C3 H3 0.9500 . ? C4 C5 1.399(4) . ? C4 H4 0.9500 . ? C5 C3 1.392(4) 2_766 ? C5 C6 1.481(4) . ? C7 C8 1.521(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.529(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C2 175.38(11) . . ? C6 N3 C7 123.7(3) . . ? C6 N3 H10 118.1 . . ? C7 N3 H10 118.1 . . ? C6 N4 C9 121.7(3) . . ? C6 N4 H11 119.2 . . ? C9 N4 H11 119.2 . . ? N1 C1 Au1 176.8(3) . . ? N2 C2 Au1 175.8(3) . . ? C4 C3 C5 120.0(3) . 2_766 ? C4 C3 H3 120.0 . . ? C5 C3 H3 120.0 2_766 . ? C3 C4 C5 120.0(2) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C5 C4 119.9(3) 2_766 . ? C3 C5 C6 120.1(3) 2_766 . ? C4 C5 C6 120.0(2) . . ? N3 C6 N4 121.6(3) . . ? N3 C6 C5 119.4(3) . . ? N4 C6 C5 118.9(3) . . ? N3 C7 C8 110.0(2) . . ? N3 C7 H7A 109.7 . . ? C8 C7 H7A 109.7 . . ? N3 C7 H7B 109.7 . . ? C8 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C7 C8 C9 110.0(3) . . ? C7 C8 H8A 109.7 . . ? C9 C8 H8A 109.7 . . ? C7 C8 H8B 109.7 . . ? C9 C8 H8B 109.7 . . ? H8A C8 H8B 108.2 . . ? N4 C9 C8 108.0(3) . . ? N4 C9 H9A 110.1 . . ? C8 C9 H9A 110.1 . . ? N4 C9 H9B 110.1 . . ? C8 C9 H9B 110.1 . . ? H9A C9 H9B 108.4 . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.743 _refine_diff_density_min -1.400 _refine_diff_density_rms 0.147