data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Elbjeirami, Oussama' 'Rashdan, Maher' 'Nesterov, Vladimir' 'Rawashdeh-Omary, Manal' _publ_contact_author_name 'Rawashdeh-Omary, Manal' _publ_contact_author_email momary@twu.edu _publ_section_title ; Structure and Luminescence Properties of a Well-Known Macrometallocyclic Trinuclear Au(I) Complex and Its Adduct with a Perfluorinated Fluorophore Showing Cooperative Anisotropic Supramolecular Interactions ; # Attachment '- str0052n.cif' data_str0052 _database_code_depnum_ccdc_archive 'CCDC 783172' #TrackingRef '- str0052n.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H27 Au3 N6' _chemical_formula_sum 'C30 H27 Au3 N6' _chemical_formula_weight 1062.48 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 'C 2/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 14.3218(11) _cell_length_b 15.3777(12) _cell_length_c 26.223(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.5420(10) _cell_angle_gamma 90.00 _cell_volume 5658.5(8) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9954 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 27.13 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3888 _exptl_absorpt_coefficient_mu 15.549 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.0603 _exptl_absorpt_correction_T_max 0.0832 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker SMART APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34634 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0302 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.17 _reflns_number_total 6282 _reflns_number_gt 5323 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2007)' _computing_cell_refinement 'APEX2 (Bruker-AXS, 2007)' _computing_data_reduction 'APEX2 (Bruker-AXS, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0300P)^2^+4.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6282 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0351 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0664 _refine_ls_wR_factor_gt 0.0616 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.002 _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 0.380739(15) 0.594848(14) 0.315309(9) 0.04620(7) Uani 1 1 d . . . Au2 Au 0.388733(14) 0.562162(13) 0.185981(8) 0.04217(6) Uani 1 1 d . . . Au3 Au 0.373441(15) 0.771115(14) 0.232307(9) 0.04750(7) Uani 1 1 d . . . N1 N 0.3792(3) 0.7203(3) 0.3412(2) 0.0526(12) Uani 1 1 d . . . N2 N 0.3672(3) 0.8607(3) 0.3351(2) 0.0534(12) Uani 1 1 d . . . N3 N 0.3662(3) 0.3977(3) 0.3076(2) 0.0497(11) Uani 1 1 d . . . N4 N 0.3827(3) 0.4612(3) 0.23561(18) 0.0433(10) Uani 1 1 d . . . N5 N 0.3833(3) 0.6674(3) 0.08813(19) 0.0497(11) Uani 1 1 d . . . N6 N 0.3707(3) 0.7468(3) 0.15538(19) 0.0468(11) Uani 1 1 d . . . C1 C 0.3738(4) 0.7864(4) 0.3081(2) 0.0490(13) Uani 1 1 d . . . C2 C 0.3761(5) 0.7534(5) 0.3900(3) 0.0630(17) Uani 1 1 d . . . H2A H 0.3780 0.7212 0.4202 0.076 Uiso 1 1 calc R . . C3 C 0.3697(5) 0.8405(5) 0.3859(3) 0.0689(19) Uani 1 1 d . . . H3A H 0.3673 0.8795 0.4127 0.083 Uiso 1 1 calc R . . C4 C 0.3557(5) 0.9490(4) 0.3130(3) 0.0653(18) Uani 1 1 d . . . H4A H 0.3076 0.9789 0.3277 0.078 Uiso 1 1 calc R . . H4B H 0.3315 0.9440 0.2758 0.078 Uiso 1 1 calc R . . C5 C 0.4430(4) 1.0040(4) 0.3213(2) 0.0526(14) Uani 1 1 d . . . C6 C 0.5293(5) 0.9726(4) 0.3139(3) 0.071(2) Uani 1 1 d . . . H6A H 0.5350 0.9138 0.3069 0.085 Uiso 1 1 calc R . . C7 C 0.6074(5) 1.0257(5) 0.3166(3) 0.072(2) Uani 1 1 d . . . H7A H 0.6650 1.0027 0.3117 0.086 Uiso 1 1 calc R . . C8 C 0.5999(5) 1.1123(5) 0.3266(3) 0.0673(18) Uani 1 1 d . . . H8A H 0.6521 1.1488 0.3279 0.081 Uiso 1 1 calc R . . C9 C 0.5160(6) 1.1449(4) 0.3347(3) 0.0730(19) Uani 1 1 d . . . H9A H 0.5111 1.2037 0.3420 0.088 Uiso 1 1 calc R . . C10 C 0.4389(5) 1.0921(4) 0.3322(3) 0.0623(17) Uani 1 1 d . . . H10A H 0.3821 1.1156 0.3380 0.075 Uiso 1 1 calc R . . C11 C 0.3765(4) 0.4760(3) 0.2847(2) 0.0444(12) Uani 1 1 d . . . C12 C 0.3660(4) 0.3326(4) 0.2719(3) 0.0566(15) Uani 1 1 d . . . H12A H 0.3588 0.2734 0.2771 0.068 Uiso 1 1 calc R . . C13 C 0.3783(4) 0.3718(4) 0.2273(2) 0.0551(14) Uani 1 1 d . . . H13A H 0.3829 0.3437 0.1965 0.066 Uiso 1 1 calc R . . C14 C 0.3553(5) 0.3843(4) 0.3606(3) 0.0596(16) Uani 1 1 d . . . H14A H 0.3014 0.3460 0.3604 0.071 Uiso 1 1 calc R . . H14B H 0.3409 0.4396 0.3750 0.071 Uiso 1 1 calc R . . C15 C 0.4419(4) 0.3456(4) 0.3958(2) 0.0495(13) Uani 1 1 d . . . C16 C 0.4313(5) 0.2803(4) 0.4305(3) 0.0656(18) Uani 1 1 d . . . H16A H 0.3705 0.2608 0.4322 0.079 Uiso 1 1 calc R . . C17 C 0.5094(7) 0.2439(6) 0.4628(3) 0.083(2) Uani 1 1 d . . . H17A H 0.5012 0.2001 0.4860 0.100 Uiso 1 1 calc R . . C18 C 0.5986(6) 0.2723(6) 0.4606(3) 0.081(2) Uani 1 1 d . . . H18A H 0.6514 0.2483 0.4825 0.098 Uiso 1 1 calc R . . C19 C 0.6107(5) 0.3367(5) 0.4258(3) 0.074(2) Uani 1 1 d . . . H19A H 0.6717 0.3554 0.4238 0.088 Uiso 1 1 calc R . . C20 C 0.5329(5) 0.3730(4) 0.3942(3) 0.0596(16) Uani 1 1 d . . . H20A H 0.5415 0.4170 0.3713 0.072 Uiso 1 1 calc R . . C21 C 0.3826(4) 0.6645(4) 0.1396(2) 0.0436(12) Uani 1 1 d . . . C22 C 0.3706(5) 0.7516(4) 0.0704(3) 0.0597(16) Uani 1 1 d . . . H22A H 0.3673 0.7709 0.0365 0.072 Uiso 1 1 calc R . . C23 C 0.3639(5) 0.8005(4) 0.1122(3) 0.0598(16) Uani 1 1 d . . . H23A H 0.3559 0.8605 0.1121 0.072 Uiso 1 1 calc R . . C24 C 0.3988(5) 0.5938(4) 0.0558(3) 0.0581(15) Uani 1 1 d . . . H24A H 0.4329 0.5489 0.0781 0.070 Uiso 1 1 calc R . . H24B H 0.4391 0.6125 0.0322 0.070 Uiso 1 1 calc R . . C25 C 0.3094(5) 0.5555(4) 0.0246(2) 0.0569(15) Uani 1 1 d . . . C26 C 0.3155(7) 0.5058(5) -0.0190(3) 0.079(2) Uani 1 1 d . . . H26A H 0.3742 0.4994 -0.0285 0.095 Uiso 1 1 calc R . . C27 C 0.2384(8) 0.4670(6) -0.0477(3) 0.094(3) Uani 1 1 d . . . H27A H 0.2448 0.4327 -0.0760 0.113 Uiso 1 1 calc R . . C28 C 0.1517(8) 0.4777(6) -0.0356(4) 0.099(3) Uani 1 1 d . . . H28A H 0.0982 0.4527 -0.0564 0.119 Uiso 1 1 calc R . . C29 C 0.1430(7) 0.5256(6) 0.0076(4) 0.097(3) Uani 1 1 d . . . H29A H 0.0839 0.5314 0.0168 0.117 Uiso 1 1 calc R . . C30 C 0.2217(6) 0.5646(5) 0.0367(3) 0.0712(19) Uani 1 1 d . . . H30A H 0.2153 0.5981 0.0654 0.085 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 0.04064(12) 0.04328(13) 0.05617(14) -0.00325(9) 0.01326(9) -0.00297(9) Au2 0.03820(11) 0.03770(12) 0.04993(12) 0.00177(8) 0.00716(8) 0.00117(8) Au3 0.04539(12) 0.03847(12) 0.05982(14) -0.00496(9) 0.01338(10) -0.00093(9) N1 0.050(3) 0.049(3) 0.060(3) -0.007(2) 0.014(2) -0.007(2) N2 0.045(3) 0.051(3) 0.065(3) -0.017(2) 0.013(2) 0.000(2) N3 0.045(3) 0.046(3) 0.061(3) 0.008(2) 0.017(2) 0.003(2) N4 0.031(2) 0.046(3) 0.052(3) -0.001(2) 0.0060(19) -0.0012(18) N5 0.050(3) 0.047(3) 0.056(3) 0.002(2) 0.018(2) 0.001(2) N6 0.045(2) 0.039(2) 0.059(3) 0.003(2) 0.016(2) 0.004(2) C1 0.037(3) 0.048(3) 0.062(4) -0.013(3) 0.011(2) -0.002(2) C2 0.065(4) 0.069(4) 0.058(4) -0.011(3) 0.021(3) -0.007(3) C3 0.061(4) 0.069(5) 0.077(5) -0.032(4) 0.016(3) -0.004(3) C4 0.055(4) 0.049(4) 0.084(5) -0.014(3) -0.005(3) 0.012(3) C5 0.049(3) 0.043(3) 0.060(3) -0.009(3) -0.002(3) 0.008(3) C6 0.050(4) 0.051(4) 0.104(6) -0.025(4) -0.002(3) 0.016(3) C7 0.051(4) 0.077(5) 0.083(5) -0.013(4) 0.002(3) 0.014(3) C8 0.070(5) 0.064(4) 0.064(4) 0.002(3) 0.005(3) -0.009(4) C9 0.081(5) 0.041(4) 0.095(5) -0.005(3) 0.012(4) 0.003(3) C10 0.070(4) 0.043(3) 0.076(4) -0.010(3) 0.019(3) 0.015(3) C11 0.033(3) 0.037(3) 0.062(3) 0.003(2) 0.006(2) 0.000(2) C12 0.049(3) 0.046(3) 0.073(4) 0.001(3) 0.008(3) 0.003(3) C13 0.057(4) 0.050(3) 0.056(4) -0.005(3) 0.004(3) 0.002(3) C14 0.062(4) 0.057(4) 0.069(4) 0.013(3) 0.034(3) 0.002(3) C15 0.060(4) 0.041(3) 0.052(3) -0.001(2) 0.024(3) 0.002(3) C16 0.072(4) 0.064(4) 0.070(4) 0.015(3) 0.035(4) 0.008(3) C17 0.109(7) 0.079(5) 0.068(5) 0.025(4) 0.034(5) 0.022(5) C18 0.074(5) 0.103(6) 0.064(5) 0.002(4) 0.005(4) 0.018(5) C19 0.064(4) 0.083(5) 0.073(5) -0.012(4) 0.011(4) -0.017(4) C20 0.064(4) 0.049(3) 0.070(4) -0.001(3) 0.022(3) -0.012(3) C21 0.039(3) 0.043(3) 0.049(3) -0.002(2) 0.008(2) -0.003(2) C22 0.070(4) 0.060(4) 0.055(4) 0.014(3) 0.025(3) 0.004(3) C23 0.060(4) 0.041(3) 0.082(5) 0.018(3) 0.025(3) 0.003(3) C24 0.067(4) 0.053(4) 0.057(4) -0.001(3) 0.018(3) 0.010(3) C25 0.078(4) 0.041(3) 0.051(3) 0.014(3) 0.010(3) 0.003(3) C26 0.099(6) 0.074(5) 0.063(4) -0.009(4) 0.015(4) 0.002(4) C27 0.122(8) 0.075(6) 0.075(5) -0.007(4) -0.002(6) -0.002(6) C28 0.117(8) 0.068(5) 0.095(7) 0.000(5) -0.019(6) -0.029(5) C29 0.083(6) 0.090(6) 0.115(7) 0.004(6) 0.008(5) -0.025(5) C30 0.078(5) 0.063(4) 0.072(5) 0.002(3) 0.014(4) -0.012(4) _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 C11 1.992(5) . ? Au1 N1 2.047(5) . ? Au1 Au2 3.3464(4) 2_655 ? Au2 C21 1.980(6) . ? Au2 N4 2.039(5) . ? Au2 Au1 3.3465(4) 2_655 ? Au3 C1 2.000(6) . ? Au3 N6 2.044(5) . ? N1 C1 1.330(8) . ? N1 C2 1.386(8) . ? N2 C1 1.357(7) . ? N2 C3 1.361(9) . ? N2 C4 1.473(8) . ? N3 C11 1.367(7) . ? N3 C12 1.370(8) . ? N3 C14 1.443(8) . ? N4 C11 1.326(7) . ? N4 C13 1.392(8) . ? N5 C21 1.353(7) . ? N5 C22 1.375(8) . ? N5 C24 1.457(7) . ? N6 C21 1.353(7) . ? N6 C23 1.389(8) . ? C2 C3 1.344(10) . ? C2 H2A 0.9300 . ? C3 H3A 0.9300 . ? C4 C5 1.490(9) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.376(9) . ? C5 C10 1.388(8) . ? C6 C7 1.375(10) . ? C6 H6A 0.9300 . ? C7 C8 1.366(10) . ? C7 H7A 0.9300 . ? C8 C9 1.357(10) . ? C8 H8A 0.9300 . ? C9 C10 1.362(10) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C12 C13 1.357(9) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 C15 1.512(9) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C20 1.378(8) . ? C15 C16 1.384(8) . ? C16 C17 1.379(11) . ? C16 H16A 0.9300 . ? C17 C18 1.363(12) . ? C17 H17A 0.9300 . ? C18 C19 1.381(11) . ? C18 H18A 0.9300 . ? C19 C20 1.367(10) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C22 C23 1.347(9) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 C25 1.496(9) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C30 1.363(10) . ? C25 C26 1.393(10) . ? C26 C27 1.345(12) . ? C26 H26A 0.9300 . ? C27 C28 1.352(14) . ? C27 H27A 0.9300 . ? C28 C29 1.377(14) . ? C28 H28A 0.9300 . ? C29 C30 1.369(11) . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? 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 C11 Au1 N1 175.5(2) . . ? C11 Au1 Au2 78.97(15) . 2_655 ? N1 Au1 Au2 102.77(14) . 2_655 ? C21 Au2 N4 174.23(19) . . ? C21 Au2 Au1 78.29(15) . 2_655 ? N4 Au2 Au1 106.80(11) . 2_655 ? C1 Au3 N6 176.1(2) . . ? C1 N1 C2 108.3(5) . . ? C1 N1 Au1 120.5(4) . . ? C2 N1 Au1 131.1(5) . . ? C1 N2 C3 109.1(6) . . ? C1 N2 C4 125.7(6) . . ? C3 N2 C4 125.1(5) . . ? C11 N3 C12 109.1(5) . . ? C11 N3 C14 126.3(5) . . ? C12 N3 C14 124.6(5) . . ? C11 N4 C13 108.1(5) . . ? C11 N4 Au2 120.5(4) . . ? C13 N4 Au2 131.2(4) . . ? C21 N5 C22 110.0(5) . . ? C21 N5 C24 125.9(5) . . ? C22 N5 C24 124.1(5) . . ? C21 N6 C23 107.4(5) . . ? C21 N6 Au3 119.6(4) . . ? C23 N6 Au3 132.9(4) . . ? N1 C1 N2 107.7(5) . . ? N1 C1 Au3 123.2(4) . . ? N2 C1 Au3 129.1(5) . . ? C3 C2 N1 107.8(6) . . ? C3 C2 H2A 126.1 . . ? N1 C2 H2A 126.1 . . ? C2 C3 N2 107.1(6) . . ? C2 C3 H3A 126.4 . . ? N2 C3 H3A 126.4 . . ? N2 C4 C5 116.2(5) . . ? N2 C4 H4A 108.2 . . ? C5 C4 H4A 108.2 . . ? N2 C4 H4B 108.2 . . ? C5 C4 H4B 108.2 . . ? H4A C4 H4B 107.4 . . ? C6 C5 C10 116.6(6) . . ? C6 C5 C4 122.1(6) . . ? C10 C5 C4 121.1(6) . . ? C7 C6 C5 121.9(6) . . ? C7 C6 H6A 119.0 . . ? C5 C6 H6A 119.0 . . ? C8 C7 C6 119.6(7) . . ? C8 C7 H7A 120.2 . . ? C6 C7 H7A 120.2 . . ? C9 C8 C7 119.7(7) . . ? C9 C8 H8A 120.1 . . ? C7 C8 H8A 120.1 . . ? C8 C9 C10 120.5(6) . . ? C8 C9 H9A 119.8 . . ? C10 C9 H9A 119.8 . . ? C9 C10 C5 121.6(6) . . ? C9 C10 H10A 119.2 . . ? C5 C10 H10A 119.2 . . ? N4 C11 N3 108.0(5) . . ? N4 C11 Au1 123.1(4) . . ? N3 C11 Au1 128.9(4) . . ? C13 C12 N3 106.4(5) . . ? C13 C12 H12A 126.8 . . ? N3 C12 H12A 126.8 . . ? C12 C13 N4 108.2(5) . . ? C12 C13 H13A 125.9 . . ? N4 C13 H13A 125.9 . . ? N3 C14 C15 114.3(5) . . ? N3 C14 H14A 108.7 . . ? C15 C14 H14A 108.7 . . ? N3 C14 H14B 108.7 . . ? C15 C14 H14B 108.7 . . ? H14A C14 H14B 107.6 . . ? C20 C15 C16 118.1(6) . . ? C20 C15 C14 121.8(5) . . ? C16 C15 C14 120.1(6) . . ? C17 C16 C15 121.0(7) . . ? C17 C16 H16A 119.5 . . ? C15 C16 H16A 119.5 . . ? C18 C17 C16 119.7(7) . . ? C18 C17 H17A 120.1 . . ? C16 C17 H17A 120.1 . . ? C17 C18 C19 120.0(7) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? C20 C19 C18 119.9(7) . . ? C20 C19 H19A 120.1 . . ? C18 C19 H19A 120.1 . . ? C19 C20 C15 121.2(6) . . ? C19 C20 H20A 119.4 . . ? C15 C20 H20A 119.4 . . ? N5 C21 N6 107.5(5) . . ? N5 C21 Au2 129.1(4) . . ? N6 C21 Au2 123.3(4) . . ? C23 C22 N5 106.1(5) . . ? C23 C22 H22A 127.0 . . ? N5 C22 H22A 127.0 . . ? C22 C23 N6 109.1(5) . . ? C22 C23 H23A 125.5 . . ? N6 C23 H23A 125.5 . . ? N5 C24 C25 114.2(5) . . ? N5 C24 H24A 108.7 . . ? C25 C24 H24A 108.7 . . ? N5 C24 H24B 108.7 . . ? C25 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C30 C25 C26 117.4(7) . . ? C30 C25 C24 124.0(6) . . ? C26 C25 C24 118.6(7) . . ? C27 C26 C25 121.6(9) . . ? C27 C26 H26A 119.2 . . ? C25 C26 H26A 119.2 . . ? C26 C27 C28 120.3(9) . . ? C26 C27 H27A 119.9 . . ? C28 C27 H27A 119.9 . . ? C27 C28 C29 119.8(9) . . ? C27 C28 H28A 120.1 . . ? C29 C28 H28A 120.1 . . ? C30 C29 C28 119.6(10) . . ? C30 C29 H29A 120.2 . . ? C28 C29 H29A 120.2 . . ? C25 C30 C29 121.3(8) . . ? C25 C30 H30A 119.4 . . ? C29 C30 H30A 119.4 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au2 Au1 N1 C1 84.9(4) 2_655 . . . ? Au2 Au1 N1 C2 -100.5(5) 2_655 . . . ? Au1 Au2 N4 C11 96.6(4) 2_655 . . . ? Au1 Au2 N4 C13 -87.6(5) 2_655 . . . ? C2 N1 C1 N2 0.0(6) . . . . ? Au1 N1 C1 N2 175.7(3) . . . . ? C2 N1 C1 Au3 -178.9(4) . . . . ? Au1 N1 C1 Au3 -3.2(6) . . . . ? C3 N2 C1 N1 0.7(7) . . . . ? C4 N2 C1 N1 -177.2(5) . . . . ? C3 N2 C1 Au3 179.5(4) . . . . ? C4 N2 C1 Au3 1.6(8) . . . . ? C1 N1 C2 C3 -0.6(7) . . . . ? Au1 N1 C2 C3 -175.8(5) . . . . ? N1 C2 C3 N2 1.0(8) . . . . ? C1 N2 C3 C2 -1.1(7) . . . . ? C4 N2 C3 C2 176.8(6) . . . . ? C1 N2 C4 C5 -102.2(7) . . . . ? C3 N2 C4 C5 80.3(8) . . . . ? N2 C4 C5 C6 45.2(10) . . . . ? N2 C4 C5 C10 -140.9(6) . . . . ? C10 C5 C6 C7 -0.7(11) . . . . ? C4 C5 C6 C7 173.5(7) . . . . ? C5 C6 C7 C8 -0.4(12) . . . . ? C6 C7 C8 C9 1.1(11) . . . . ? C7 C8 C9 C10 -0.8(12) . . . . ? C8 C9 C10 C5 -0.2(12) . . . . ? C6 C5 C10 C9 1.0(11) . . . . ? C4 C5 C10 C9 -173.2(7) . . . . ? C13 N4 C11 N3 -1.3(6) . . . . ? Au2 N4 C11 N3 175.4(3) . . . . ? C13 N4 C11 Au1 179.4(4) . . . . ? Au2 N4 C11 Au1 -3.9(6) . . . . ? C12 N3 C11 N4 0.0(6) . . . . ? C14 N3 C11 N4 -178.9(5) . . . . ? C12 N3 C11 Au1 179.3(4) . . . . ? C14 N3 C11 Au1 0.3(8) . . . . ? Au2 Au1 C11 N4 -76.8(4) 2_655 . . . ? Au2 Au1 C11 N3 104.1(5) 2_655 . . . ? C11 N3 C12 C13 1.2(7) . . . . ? C14 N3 C12 C13 -179.8(6) . . . . ? N3 C12 C13 N4 -2.0(7) . . . . ? C11 N4 C13 C12 2.1(6) . . . . ? Au2 N4 C13 C12 -174.1(4) . . . . ? C11 N3 C14 C15 -107.8(6) . . . . ? C12 N3 C14 C15 73.5(8) . . . . ? N3 C14 C15 C20 42.3(8) . . . . ? N3 C14 C15 C16 -137.2(6) . . . . ? C20 C15 C16 C17 0.1(10) . . . . ? C14 C15 C16 C17 179.7(7) . . . . ? C15 C16 C17 C18 0.0(12) . . . . ? C16 C17 C18 C19 -0.7(13) . . . . ? C17 C18 C19 C20 1.2(12) . . . . ? C18 C19 C20 C15 -1.0(11) . . . . ? C16 C15 C20 C19 0.4(10) . . . . ? C14 C15 C20 C19 -179.1(6) . . . . ? C22 N5 C21 N6 -0.7(6) . . . . ? C24 N5 C21 N6 177.0(5) . . . . ? C22 N5 C21 Au2 175.5(4) . . . . ? C24 N5 C21 Au2 -6.8(8) . . . . ? C23 N6 C21 N5 0.1(6) . . . . ? Au3 N6 C21 N5 -176.5(3) . . . . ? C23 N6 C21 Au2 -176.4(4) . . . . ? Au3 N6 C21 Au2 7.0(6) . . . . ? Au1 Au2 C21 N5 83.1(5) 2_655 . . . ? Au1 Au2 C21 N6 -101.2(4) 2_655 . . . ? C21 N5 C22 C23 1.1(7) . . . . ? C24 N5 C22 C23 -176.6(6) . . . . ? N5 C22 C23 N6 -1.0(7) . . . . ? C21 N6 C23 C22 0.6(7) . . . . ? Au3 N6 C23 C22 176.6(4) . . . . ? C21 N5 C24 C25 99.0(7) . . . . ? C22 N5 C24 C25 -83.6(7) . . . . ? N5 C24 C25 C30 -22.0(9) . . . . ? N5 C24 C25 C26 159.2(6) . . . . ? C30 C25 C26 C27 -1.2(11) . . . . ? C24 C25 C26 C27 177.6(7) . . . . ? C25 C26 C27 C28 2.1(14) . . . . ? C26 C27 C28 C29 -2.7(15) . . . . ? C27 C28 C29 C30 2.4(14) . . . . ? C26 C25 C30 C29 0.9(11) . . . . ? C24 C25 C30 C29 -177.9(7) . . . . ? C28 C29 C30 C25 -1.5(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.17 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.073 _refine_diff_density_min -1.006 _refine_diff_density_rms 0.120 # Attachment '- str0057.cif' data_str0057 _database_code_depnum_ccdc_archive 'CCDC 783173' #TrackingRef '- str0057.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H27 Au3 N6, C10 F8 ' _chemical_formula_sum 'C40 H27 Au3 F8 N6' _chemical_formula_weight 1334.58 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' F F 0.0171 0.0103 '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 6.8775(11) _cell_length_b 13.655(2) _cell_length_c 20.411(3) _cell_angle_alpha 75.829(2) _cell_angle_beta 87.141(2) _cell_angle_gamma 87.703(2) _cell_volume 1855.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7699 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.05 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1236 _exptl_absorpt_coefficient_mu 11.912 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.1107 _exptl_absorpt_correction_T_max 0.6670 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker SMART APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22721 _diffrn_reflns_av_R_equivalents 0.0475 _diffrn_reflns_av_sigmaI/netI 0.0539 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.13 _reflns_number_total 8145 _reflns_number_gt 6527 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2007)' _computing_cell_refinement 'APEX2 (Bruker-AXS, 2007)' _computing_data_reduction 'APEX2 (Bruker-AXS, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0760P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8145 _refine_ls_number_parameters 514 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1158 _refine_ls_wR_factor_gt 0.1059 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _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 0.79427(4) 0.06790(2) 0.131155(16) 0.01860(10) Uani 1 1 d . . . Au2 Au 0.71067(4) -0.07962(2) 0.293962(16) 0.01919(10) Uani 1 1 d . . . Au3 Au 0.83741(4) 0.16911(2) 0.270907(16) 0.01836(10) Uani 1 1 d . . . N1 N 0.7250(11) -0.0806(6) 0.1495(4) 0.0241(16) Uani 1 1 d . . . N2 N 0.6315(10) -0.2264(6) 0.2090(4) 0.0246(16) Uani 1 1 d . . . N3 N 0.7340(10) -0.0148(5) 0.3737(4) 0.0228(16) Uani 1 1 d . . . N4 N 0.8064(11) 0.0992(6) 0.4257(4) 0.0269(17) Uani 1 1 d . . . N5 N 0.8817(9) 0.2516(6) 0.1741(3) 0.0193(15) Uani 1 1 d . . . N6 N 0.9209(10) 0.2806(5) 0.0656(3) 0.0222(15) Uani 1 1 d . . . C1 C 0.6908(12) -0.1339(7) 0.2121(5) 0.026(2) Uani 1 1 d . . . C2 C 0.6935(13) -0.1430(7) 0.1049(5) 0.027(2) Uani 1 1 d . . . H2A H 0.7087 -0.1236 0.0570 0.033 Uiso 1 1 calc R . . C3 C 0.6399(13) -0.2317(7) 0.1407(5) 0.028(2) Uani 1 1 d . . . H3A H 0.6122 -0.2885 0.1240 0.033 Uiso 1 1 calc R . . C4 C 0.7928(11) 0.0786(7) 0.3633(4) 0.0201(17) Uani 1 1 d . . . C5 C 0.7159(15) -0.0572(7) 0.4411(4) 0.030(2) Uani 1 1 d . . . H5A H 0.6815 -0.1250 0.4614 0.036 Uiso 1 1 calc R . . C6 C 0.7563(13) 0.0154(7) 0.4755(4) 0.026(2) Uani 1 1 d . . . H6A H 0.7506 0.0085 0.5230 0.031 Uiso 1 1 calc R . . C7 C 0.8694(12) 0.2094(7) 0.1207(4) 0.0222(18) Uani 1 1 d . . . C8 C 0.9465(12) 0.3479(6) 0.1492(4) 0.0214(18) Uani 1 1 d . . . H8A H 0.9713 0.3940 0.1757 0.026 Uiso 1 1 calc R . . C9 C 0.9696(14) 0.3669(7) 0.0818(5) 0.030(2) Uani 1 1 d . . . H9A H 1.0111 0.4278 0.0517 0.036 Uiso 1 1 calc R . . C10 C 0.5749(14) -0.3101(7) 0.2668(5) 0.031(2) Uani 1 1 d . . . H10A H 0.4538 -0.3389 0.2563 0.037 Uiso 1 1 calc R . . H10B H 0.5457 -0.2824 0.3069 0.037 Uiso 1 1 calc R . . C11 C 0.7258(13) -0.3933(7) 0.2845(4) 0.027(2) Uani 1 1 d . . . C12 C 0.6776(15) -0.4911(7) 0.2862(5) 0.029(2) Uani 1 1 d . . . H12A H 0.5497 -0.5050 0.2760 0.035 Uiso 1 1 calc R . . C13 C 0.8123(17) -0.5675(8) 0.3024(5) 0.039(2) Uani 1 1 d . . . H13A H 0.7773 -0.6343 0.3029 0.046 Uiso 1 1 calc R . . C14 C 0.9945(17) -0.5511(9) 0.3178(6) 0.048(3) Uani 1 1 d . . . H14A H 1.0863 -0.6057 0.3296 0.057 Uiso 1 1 calc R . . C15 C 1.0458(16) -0.4541(9) 0.3162(7) 0.051(3) Uani 1 1 d . . . H15A H 1.1752 -0.4414 0.3254 0.061 Uiso 1 1 calc R . . C16 C 0.9102(15) -0.3745(8) 0.3011(6) 0.046(3) Uani 1 1 d . . . H16A H 0.9439 -0.3082 0.3023 0.055 Uiso 1 1 calc R . . C17 C 0.8812(13) 0.1905(7) 0.4377(4) 0.0252(19) Uani 1 1 d . . . H17A H 0.9295 0.2339 0.3941 0.030 Uiso 1 1 calc R . . H17B H 0.9931 0.1724 0.4675 0.030 Uiso 1 1 calc R . . C18 C 0.7311(14) 0.2498(7) 0.4699(5) 0.029(2) Uani 1 1 d . . . C19 C 0.5555(15) 0.2807(8) 0.4409(6) 0.040(2) Uani 1 1 d . . . H19A H 0.5263 0.2634 0.4002 0.048 Uiso 1 1 calc R . . C20 C 0.4221(18) 0.3364(8) 0.4702(7) 0.051(3) Uani 1 1 d . . . H20A H 0.3029 0.3583 0.4489 0.062 Uiso 1 1 calc R . . C21 C 0.460(3) 0.3619(10) 0.5318(8) 0.077(5) Uani 1 1 d . . . H21A H 0.3665 0.3988 0.5529 0.093 Uiso 1 1 calc R . . C22 C 0.636(3) 0.3309(13) 0.5596(8) 0.082(5) Uani 1 1 d . . . H22A H 0.6687 0.3491 0.5996 0.099 Uiso 1 1 calc R . . C23 C 0.764(2) 0.2741(10) 0.5303(6) 0.057(3) Uani 1 1 d . . . H23A H 0.8818 0.2502 0.5523 0.069 Uiso 1 1 calc R . . C24 C 0.9149(14) 0.2698(7) -0.0055(4) 0.026(2) Uani 1 1 d . . . H24A H 0.8763 0.2005 -0.0047 0.031 Uiso 1 1 calc R . . H24B H 1.0467 0.2798 -0.0273 0.031 Uiso 1 1 calc R . . C25 C 0.7732(12) 0.3451(6) -0.0465(4) 0.0211(17) Uani 1 1 d . . . C26 C 0.8266(14) 0.3978(7) -0.1117(4) 0.027(2) Uani 1 1 d . . . H26A H 0.9514 0.3855 -0.1308 0.033 Uiso 1 1 calc R . . C27 C 0.6974(15) 0.4688(8) -0.1494(5) 0.035(2) Uani 1 1 d . . . H27A H 0.7347 0.5048 -0.1939 0.042 Uiso 1 1 calc R . . C28 C 0.5176(15) 0.4864(7) -0.1222(5) 0.031(2) Uani 1 1 d . . . H28A H 0.4315 0.5359 -0.1475 0.038 Uiso 1 1 calc R . . C29 C 0.4598(14) 0.4319(8) -0.0573(5) 0.032(2) Uani 1 1 d . . . H29A H 0.3333 0.4428 -0.0390 0.038 Uiso 1 1 calc R . . C30 C 0.5903(13) 0.3610(7) -0.0194(4) 0.027(2) Uani 1 1 d . . . H30A H 0.5526 0.3240 0.0249 0.032 Uiso 1 1 calc R . . F1 F 0.2255(8) -0.0457(4) 0.3599(3) 0.0303(12) Uani 1 1 d . . . F2 F 0.3080(8) 0.1380(4) 0.3727(3) 0.0327(13) Uani 1 1 d . . . F3 F 0.3858(8) 0.2901(4) 0.2638(3) 0.0300(12) Uani 1 1 d . . . F4 F 0.3882(7) 0.2608(4) 0.1388(3) 0.0271(11) Uani 1 1 d . . . F5 F 0.3281(8) 0.1424(4) 0.0607(3) 0.0300(12) Uani 1 1 d . . . F6 F 0.2386(9) -0.0419(5) 0.0474(3) 0.0409(15) Uani 1 1 d . . . F7 F 0.1656(8) -0.1942(4) 0.1576(3) 0.0378(14) Uani 1 1 d . . . F8 F 0.1863(7) -0.1670(4) 0.2818(3) 0.0313(12) Uani 1 1 d . . . C31 C 0.2640(12) 0.0269(7) 0.3039(5) 0.0238(18) Uani 1 1 d . . . C32 C 0.3084(13) 0.1192(7) 0.3106(5) 0.0256(19) Uani 1 1 d . . . C33 C 0.3485(12) 0.1983(6) 0.2541(5) 0.0212(18) Uani 1 1 d . . . C34 C 0.3483(12) 0.1835(6) 0.1911(4) 0.0208(18) Uani 1 1 d . . . C35 C 0.3024(12) 0.0865(6) 0.1810(4) 0.0203(17) Uani 1 1 d . . . C36 C 0.2942(12) 0.0676(7) 0.1165(5) 0.026(2) Uani 1 1 d . . . C37 C 0.2485(13) -0.0255(7) 0.1098(4) 0.026(2) Uani 1 1 d . . . C38 C 0.2106(12) -0.1027(7) 0.1651(5) 0.028(2) Uani 1 1 d . . . C39 C 0.2186(12) -0.0880(7) 0.2284(5) 0.0250(19) Uani 1 1 d . . . C40 C 0.2606(12) 0.0065(7) 0.2385(5) 0.0234(19) Uani 1 1 d . . . 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 0.01803(16) 0.01619(17) 0.02174(17) -0.00560(13) 0.00106(12) 0.00143(12) Au2 0.01793(16) 0.01767(17) 0.02219(17) -0.00613(13) 0.00233(12) 0.00123(12) Au3 0.01750(16) 0.01762(17) 0.01947(17) -0.00402(13) 0.00070(12) 0.00052(12) N1 0.028(4) 0.022(4) 0.026(4) -0.013(3) -0.001(3) 0.003(3) N2 0.023(4) 0.026(4) 0.027(4) -0.012(3) 0.009(3) 0.000(3) N3 0.016(3) 0.015(4) 0.034(4) -0.003(3) 0.008(3) 0.004(3) N4 0.032(4) 0.024(4) 0.026(4) -0.008(3) -0.004(3) -0.003(3) N5 0.010(3) 0.029(4) 0.021(4) -0.012(3) 0.004(3) 0.002(3) N6 0.030(4) 0.021(4) 0.017(4) -0.009(3) 0.004(3) 0.001(3) C1 0.018(4) 0.018(4) 0.040(5) -0.002(4) 0.005(4) 0.000(3) C2 0.030(5) 0.038(6) 0.018(4) -0.016(4) 0.013(4) -0.001(4) C3 0.029(5) 0.024(5) 0.036(5) -0.020(4) 0.012(4) -0.006(4) C4 0.014(4) 0.026(5) 0.022(4) -0.011(4) 0.003(3) 0.004(3) C5 0.055(6) 0.019(5) 0.016(4) -0.006(4) -0.010(4) 0.003(4) C6 0.032(5) 0.033(5) 0.012(4) -0.009(4) 0.005(3) 0.011(4) C7 0.018(4) 0.025(5) 0.020(4) 0.002(4) -0.005(3) 0.005(3) C8 0.025(4) 0.020(4) 0.023(4) -0.013(4) -0.001(3) 0.002(3) C9 0.032(5) 0.025(5) 0.027(5) 0.006(4) -0.003(4) -0.008(4) C10 0.031(5) 0.030(5) 0.035(5) -0.015(4) 0.015(4) -0.009(4) C11 0.032(5) 0.025(5) 0.023(4) -0.005(4) 0.010(4) -0.001(4) C12 0.043(6) 0.019(5) 0.026(5) -0.004(4) -0.003(4) -0.004(4) C13 0.059(7) 0.024(5) 0.033(6) -0.007(4) -0.006(5) 0.006(5) C14 0.043(7) 0.040(7) 0.050(7) 0.001(5) 0.015(5) 0.017(5) C15 0.028(6) 0.040(7) 0.080(9) -0.006(6) 0.004(6) 0.007(5) C16 0.034(6) 0.027(6) 0.075(8) -0.011(6) 0.003(5) -0.006(4) C17 0.033(5) 0.023(5) 0.021(5) -0.010(4) 0.000(4) 0.005(4) C18 0.042(6) 0.016(4) 0.028(5) -0.007(4) 0.003(4) -0.005(4) C19 0.042(6) 0.028(5) 0.051(7) -0.017(5) 0.010(5) 0.001(4) C20 0.053(7) 0.021(5) 0.075(9) -0.009(6) 0.023(6) -0.002(5) C21 0.116(14) 0.041(8) 0.079(10) -0.034(7) 0.063(10) -0.014(8) C22 0.100(13) 0.099(13) 0.064(10) -0.052(10) 0.027(9) -0.025(11) C23 0.078(9) 0.059(8) 0.040(7) -0.024(6) 0.005(6) -0.005(7) C24 0.040(5) 0.019(4) 0.019(4) -0.008(4) 0.005(4) 0.007(4) C25 0.028(4) 0.014(4) 0.021(4) -0.005(3) 0.003(3) -0.001(3) C26 0.033(5) 0.030(5) 0.020(4) -0.009(4) 0.007(4) -0.004(4) C27 0.044(6) 0.036(6) 0.023(5) -0.001(4) -0.002(4) -0.013(5) C28 0.037(5) 0.025(5) 0.036(5) -0.011(4) -0.014(4) -0.006(4) C29 0.030(5) 0.041(6) 0.029(5) -0.021(4) -0.007(4) 0.006(4) C30 0.037(5) 0.026(5) 0.020(4) -0.010(4) 0.006(4) -0.003(4) F1 0.036(3) 0.026(3) 0.026(3) 0.000(2) 0.004(2) -0.005(2) F2 0.031(3) 0.046(3) 0.025(3) -0.019(3) 0.004(2) 0.006(2) F3 0.033(3) 0.023(3) 0.038(3) -0.016(2) 0.003(2) -0.001(2) F4 0.028(3) 0.024(3) 0.029(3) -0.006(2) 0.002(2) 0.000(2) F5 0.032(3) 0.037(3) 0.021(3) -0.006(2) -0.003(2) 0.001(2) F6 0.049(4) 0.049(4) 0.035(3) -0.027(3) -0.007(3) 0.003(3) F7 0.037(3) 0.031(3) 0.052(4) -0.022(3) -0.005(3) -0.002(3) F8 0.026(3) 0.021(3) 0.044(3) -0.003(2) 0.002(2) -0.001(2) C31 0.017(4) 0.030(5) 0.023(4) -0.005(4) 0.004(3) 0.002(4) C32 0.021(4) 0.031(5) 0.027(5) -0.012(4) -0.006(4) 0.008(4) C33 0.020(4) 0.016(4) 0.030(5) -0.011(4) 0.005(3) 0.000(3) C34 0.018(4) 0.021(4) 0.020(4) -0.002(4) 0.006(3) 0.001(3) C35 0.018(4) 0.018(4) 0.025(4) -0.007(3) 0.001(3) 0.005(3) C36 0.017(4) 0.034(5) 0.028(5) -0.011(4) -0.001(3) 0.005(4) C37 0.023(4) 0.037(6) 0.022(5) -0.014(4) -0.005(4) 0.005(4) C38 0.010(4) 0.026(5) 0.053(6) -0.023(4) 0.002(4) 0.002(3) C39 0.017(4) 0.024(5) 0.033(5) -0.007(4) -0.002(4) -0.002(3) C40 0.015(4) 0.027(5) 0.030(5) -0.012(4) 0.000(3) 0.006(3) _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 C7 1.978(9) . ? Au1 N1 2.042(8) . ? Au2 C1 1.998(10) . ? Au2 N3 2.051(8) . ? Au3 C4 2.003(9) . ? Au3 N5 2.036(7) . ? N1 C1 1.322(12) . ? N1 C2 1.419(11) . ? N2 C1 1.361(12) . ? N2 C3 1.413(12) . ? N2 C10 1.476(12) . ? N3 C4 1.317(11) . ? N3 C5 1.357(11) . ? N4 C6 1.375(12) . ? N4 C4 1.377(11) . ? N4 C17 1.447(11) . ? N5 C7 1.358(11) . ? N5 C8 1.372(11) . ? N6 C7 1.338(11) . ? N6 C9 1.358(12) . ? N6 C24 1.495(11) . ? C2 C3 1.308(13) . ? C2 H2A 0.9500 . ? C3 H3A 0.9500 . ? C5 C6 1.390(12) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C8 C9 1.339(13) . ? C8 H8A 0.9500 . ? C9 H9A 0.9500 . ? C10 C11 1.497(13) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C16 1.379(14) . ? C11 C12 1.381(13) . ? C12 C13 1.357(13) . ? C12 H12A 0.9500 . ? C13 C14 1.347(16) . ? C13 H13A 0.9500 . ? C14 C15 1.377(17) . ? C14 H14A 0.9500 . ? C15 C16 1.389(15) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 C18 1.510(12) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.377(14) . ? C18 C23 1.385(14) . ? C19 C20 1.375(14) . ? C19 H19A 0.9500 . ? C20 C21 1.42(2) . ? C20 H20A 0.9500 . ? C21 C22 1.37(2) . ? C21 H21A 0.9500 . ? C22 C23 1.36(2) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C25 1.513(12) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C30 1.379(12) . ? C25 C26 1.388(12) . ? C26 C27 1.398(13) . ? C26 H26A 0.9500 . ? C27 C28 1.367(14) . ? C27 H27A 0.9500 . ? C28 C29 1.399(14) . ? C28 H28A 0.9500 . ? C29 C30 1.405(13) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? F1 C31 1.340(10) . ? F2 C32 1.353(10) . ? F3 C33 1.353(10) . ? F4 C34 1.331(10) . ? F5 C36 1.347(11) . ? F6 C37 1.351(10) . ? F7 C38 1.345(10) . ? F8 C39 1.349(11) . ? C31 C32 1.350(13) . ? C31 C40 1.429(12) . ? C32 C33 1.399(13) . ? C33 C34 1.351(12) . ? C34 C35 1.438(12) . ? C35 C36 1.407(12) . ? C35 C40 1.419(13) . ? C36 C37 1.363(14) . ? C37 C38 1.365(14) . ? C38 C39 1.359(13) . ? C39 C40 1.400(13) . ? 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 C7 Au1 N1 175.4(3) . . ? C1 Au2 N3 176.2(3) . . ? C4 Au3 N5 175.6(3) . . ? C1 N1 C2 108.2(8) . . ? C1 N1 Au1 120.3(6) . . ? C2 N1 Au1 131.4(6) . . ? C1 N2 C3 108.6(8) . . ? C1 N2 C10 126.6(8) . . ? C3 N2 C10 124.7(7) . . ? C4 N3 C5 109.9(8) . . ? C4 N3 Au2 120.3(6) . . ? C5 N3 Au2 129.4(6) . . ? C6 N4 C4 109.3(7) . . ? C6 N4 C17 124.7(8) . . ? C4 N4 C17 125.6(8) . . ? C7 N5 C8 107.5(7) . . ? C7 N5 Au3 121.3(6) . . ? C8 N5 Au3 130.9(6) . . ? C7 N6 C9 111.4(8) . . ? C7 N6 C24 124.8(7) . . ? C9 N6 C24 123.7(7) . . ? N1 C1 N2 107.7(8) . . ? N1 C1 Au2 124.0(7) . . ? N2 C1 Au2 128.1(7) . . ? C3 C2 N1 108.7(8) . . ? C3 C2 H2A 125.6 . . ? N1 C2 H2A 125.6 . . ? C2 C3 N2 106.6(8) . . ? C2 C3 H3A 126.7 . . ? N2 C3 H3A 126.7 . . ? N3 C4 N4 107.4(8) . . ? N3 C4 Au3 123.1(6) . . ? N4 C4 Au3 129.4(6) . . ? N3 C5 C6 108.3(8) . . ? N3 C5 H5A 125.9 . . ? C6 C5 H5A 125.9 . . ? N4 C6 C5 105.0(7) . . ? N4 C6 H6A 127.5 . . ? C5 C6 H6A 127.5 . . ? N6 C7 N5 106.3(8) . . ? N6 C7 Au1 130.9(7) . . ? N5 C7 Au1 122.8(6) . . ? C9 C8 N5 109.5(8) . . ? C9 C8 H8A 125.3 . . ? N5 C8 H8A 125.3 . . ? C8 C9 N6 105.4(8) . . ? C8 C9 H9A 127.3 . . ? N6 C9 H9A 127.3 . . ? N2 C10 C11 114.5(7) . . ? N2 C10 H10A 108.6 . . ? C11 C10 H10A 108.6 . . ? N2 C10 H10B 108.6 . . ? C11 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C16 C11 C12 119.4(9) . . ? C16 C11 C10 121.2(9) . . ? C12 C11 C10 119.4(9) . . ? C13 C12 C11 120.2(10) . . ? C13 C12 H12A 119.9 . . ? C11 C12 H12A 119.9 . . ? C14 C13 C12 121.7(10) . . ? C14 C13 H13A 119.2 . . ? C12 C13 H13A 119.2 . . ? C13 C14 C15 119.1(10) . . ? C13 C14 H14A 120.5 . . ? C15 C14 H14A 120.5 . . ? C14 C15 C16 120.6(11) . . ? C14 C15 H15A 119.7 . . ? C16 C15 H15A 119.7 . . ? C11 C16 C15 118.9(10) . . ? C11 C16 H16A 120.5 . . ? C15 C16 H16A 120.5 . . ? N4 C17 C18 113.1(8) . . ? N4 C17 H17A 109.0 . . ? C18 C17 H17A 109.0 . . ? N4 C17 H17B 109.0 . . ? C18 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? C19 C18 C23 117.5(10) . . ? C19 C18 C17 121.4(9) . . ? C23 C18 C17 121.1(10) . . ? C20 C19 C18 120.6(11) . . ? C20 C19 H19A 119.7 . . ? C18 C19 H19A 119.7 . . ? C19 C20 C21 121.1(13) . . ? C19 C20 H20A 119.5 . . ? C21 C20 H20A 119.5 . . ? C22 C21 C20 117.2(12) . . ? C22 C21 H21A 121.4 . . ? C20 C21 H21A 121.4 . . ? C23 C22 C21 120.6(14) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C22 C23 C18 122.8(14) . . ? C22 C23 H23A 118.6 . . ? C18 C23 H23A 118.6 . . ? N6 C24 C25 111.9(7) . . ? N6 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? N6 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C30 C25 C26 119.9(8) . . ? C30 C25 C24 120.1(8) . . ? C26 C25 C24 120.0(8) . . ? C25 C26 C27 120.2(9) . . ? C25 C26 H26A 119.9 . . ? C27 C26 H26A 119.9 . . ? C28 C27 C26 120.1(9) . . ? C28 C27 H27A 120.0 . . ? C26 C27 H27A 120.0 . . ? C27 C28 C29 120.3(9) . . ? C27 C28 H28A 119.8 . . ? C29 C28 H28A 119.8 . . ? C28 C29 C30 119.4(9) . . ? C28 C29 H29A 120.3 . . ? C30 C29 H29A 120.3 . . ? C25 C30 C29 120.0(8) . . ? C25 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? F1 C31 C32 118.5(8) . . ? F1 C31 C40 120.7(8) . . ? C32 C31 C40 120.8(9) . . ? C31 C32 F2 120.3(9) . . ? C31 C32 C33 121.2(9) . . ? F2 C32 C33 118.5(8) . . ? C34 C33 F3 120.6(8) . . ? C34 C33 C32 120.7(8) . . ? F3 C33 C32 118.7(8) . . ? F4 C34 C33 118.6(8) . . ? F4 C34 C35 121.1(8) . . ? C33 C34 C35 120.3(8) . . ? C36 C35 C40 118.4(8) . . ? C36 C35 C34 122.8(8) . . ? C40 C35 C34 118.9(8) . . ? F5 C36 C37 119.5(8) . . ? F5 C36 C35 120.1(8) . . ? C37 C36 C35 120.4(9) . . ? F6 C37 C36 119.6(9) . . ? F6 C37 C38 119.2(9) . . ? C36 C37 C38 121.2(9) . . ? F7 C38 C39 119.3(9) . . ? F7 C38 C37 120.4(9) . . ? C39 C38 C37 120.4(9) . . ? F8 C39 C38 118.5(8) . . ? F8 C39 C40 120.4(8) . . ? C38 C39 C40 121.1(9) . . ? C39 C40 C35 118.6(8) . . ? C39 C40 C31 123.3(9) . . ? C35 C40 C31 118.1(8) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 C1 N2 -2.3(10) . . . . ? Au1 N1 C1 N2 174.5(5) . . . . ? C2 N1 C1 Au2 -179.0(6) . . . . ? Au1 N1 C1 Au2 -2.1(10) . . . . ? C3 N2 C1 N1 3.3(10) . . . . ? C10 N2 C1 N1 -179.1(8) . . . . ? C3 N2 C1 Au2 179.7(6) . . . . ? C10 N2 C1 Au2 -2.6(13) . . . . ? C1 N1 C2 C3 0.5(10) . . . . ? Au1 N1 C2 C3 -175.9(6) . . . . ? N1 C2 C3 N2 1.5(10) . . . . ? C1 N2 C3 C2 -2.9(10) . . . . ? C10 N2 C3 C2 179.4(8) . . . . ? C5 N3 C4 N4 -2.3(9) . . . . ? Au2 N3 C4 N4 -176.2(5) . . . . ? C5 N3 C4 Au3 -179.8(6) . . . . ? Au2 N3 C4 Au3 6.4(9) . . . . ? C6 N4 C4 N3 0.7(9) . . . . ? C17 N4 C4 N3 174.6(8) . . . . ? C6 N4 C4 Au3 177.9(6) . . . . ? C17 N4 C4 Au3 -8.2(13) . . . . ? C4 N3 C5 C6 3.1(11) . . . . ? Au2 N3 C5 C6 176.2(6) . . . . ? C4 N4 C6 C5 1.2(10) . . . . ? C17 N4 C6 C5 -172.8(8) . . . . ? N3 C5 C6 N4 -2.6(10) . . . . ? C9 N6 C7 N5 1.2(10) . . . . ? C24 N6 C7 N5 -175.4(7) . . . . ? C9 N6 C7 Au1 -177.3(7) . . . . ? C24 N6 C7 Au1 6.1(13) . . . . ? C8 N5 C7 N6 -1.7(9) . . . . ? Au3 N5 C7 N6 -175.2(5) . . . . ? C8 N5 C7 Au1 177.0(6) . . . . ? Au3 N5 C7 Au1 3.5(9) . . . . ? C7 N5 C8 C9 1.6(10) . . . . ? Au3 N5 C8 C9 174.3(6) . . . . ? N5 C8 C9 N6 -0.9(10) . . . . ? C7 N6 C9 C8 -0.2(11) . . . . ? C24 N6 C9 C8 176.4(8) . . . . ? C1 N2 C10 C11 -103.5(10) . . . . ? C3 N2 C10 C11 73.7(11) . . . . ? N2 C10 C11 C16 58.1(12) . . . . ? N2 C10 C11 C12 -124.0(9) . . . . ? C16 C11 C12 C13 -1.8(14) . . . . ? C10 C11 C12 C13 -179.7(9) . . . . ? C11 C12 C13 C14 0.7(16) . . . . ? C12 C13 C14 C15 -0.8(18) . . . . ? C13 C14 C15 C16 2(2) . . . . ? C12 C11 C16 C15 3.0(16) . . . . ? C10 C11 C16 C15 -179.1(10) . . . . ? C14 C15 C16 C11 -3.3(19) . . . . ? C6 N4 C17 C18 -69.4(11) . . . . ? C4 N4 C17 C18 117.5(9) . . . . ? N4 C17 C18 C19 -55.5(12) . . . . ? N4 C17 C18 C23 123.8(10) . . . . ? C23 C18 C19 C20 2.0(15) . . . . ? C17 C18 C19 C20 -178.7(9) . . . . ? C18 C19 C20 C21 -1.3(17) . . . . ? C19 C20 C21 C22 1.7(19) . . . . ? C20 C21 C22 C23 -3(2) . . . . ? C21 C22 C23 C18 4(2) . . . . ? C19 C18 C23 C22 -3.4(19) . . . . ? C17 C18 C23 C22 177.3(12) . . . . ? C7 N6 C24 C25 117.0(9) . . . . ? C9 N6 C24 C25 -59.1(11) . . . . ? N6 C24 C25 C30 -45.2(11) . . . . ? N6 C24 C25 C26 135.3(8) . . . . ? C30 C25 C26 C27 1.6(13) . . . . ? C24 C25 C26 C27 -178.8(8) . . . . ? C25 C26 C27 C28 -0.2(14) . . . . ? C26 C27 C28 C29 -1.6(14) . . . . ? C27 C28 C29 C30 1.9(14) . . . . ? C26 C25 C30 C29 -1.3(13) . . . . ? C24 C25 C30 C29 179.2(8) . . . . ? C28 C29 C30 C25 -0.4(13) . . . . ? F1 C31 C32 F2 -1.9(12) . . . . ? C40 C31 C32 F2 178.9(8) . . . . ? F1 C31 C32 C33 -179.5(7) . . . . ? C40 C31 C32 C33 1.3(13) . . . . ? C31 C32 C33 C34 -1.6(13) . . . . ? F2 C32 C33 C34 -179.2(7) . . . . ? C31 C32 C33 F3 177.8(8) . . . . ? F2 C32 C33 F3 0.2(12) . . . . ? F3 C33 C34 F4 0.9(12) . . . . ? C32 C33 C34 F4 -179.7(7) . . . . ? F3 C33 C34 C35 -178.0(7) . . . . ? C32 C33 C34 C35 1.4(13) . . . . ? F4 C34 C35 C36 -0.9(13) . . . . ? C33 C34 C35 C36 178.0(8) . . . . ? F4 C34 C35 C40 -179.9(7) . . . . ? C33 C34 C35 C40 -1.0(12) . . . . ? C40 C35 C36 F5 178.3(7) . . . . ? C34 C35 C36 F5 -0.7(13) . . . . ? C40 C35 C36 C37 -0.5(12) . . . . ? C34 C35 C36 C37 -179.5(8) . . . . ? F5 C36 C37 F6 0.2(13) . . . . ? C35 C36 C37 F6 179.1(8) . . . . ? F5 C36 C37 C38 -179.1(8) . . . . ? C35 C36 C37 C38 -0.3(13) . . . . ? F6 C37 C38 F7 0.6(13) . . . . ? C36 C37 C38 F7 179.9(8) . . . . ? F6 C37 C38 C39 -179.7(8) . . . . ? C36 C37 C38 C39 -0.3(13) . . . . ? F7 C38 C39 F8 1.8(12) . . . . ? C37 C38 C39 F8 -177.9(8) . . . . ? F7 C38 C39 C40 -178.5(8) . . . . ? C37 C38 C39 C40 1.7(13) . . . . ? F8 C39 C40 C35 177.2(7) . . . . ? C38 C39 C40 C35 -2.4(13) . . . . ? F8 C39 C40 C31 -2.7(13) . . . . ? C38 C39 C40 C31 177.7(8) . . . . ? C36 C35 C40 C39 1.8(12) . . . . ? C34 C35 C40 C39 -179.1(8) . . . . ? C36 C35 C40 C31 -178.3(8) . . . . ? C34 C35 C40 C31 0.8(12) . . . . ? F1 C31 C40 C39 -0.2(13) . . . . ? C32 C31 C40 C39 178.9(8) . . . . ? F1 C31 C40 C35 179.9(7) . . . . ? C32 C31 C40 C35 -0.9(12) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.13 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 4.148 _refine_diff_density_min -2.609 _refine_diff_density_rms 0.302