# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Takashi Shirahata' _publ_contact_author_address ; Imakubo Initiative Research Unit RIKEN 2-1, Hirosawa Wako Saitama 351-0198 JAPAN ; _publ_contact_author_email TSIRAHAT@RIKEN.JP _publ_section_title ; New ambient pressure organic superconductors kH- and kL-(DMEDO-TSeF)2[Au(CN)4](THF) ; loop_ _publ_author_name 'Takashi Shirahata' 'Tatsuro Imakubo' 'Megumi Kibune' # Attachment 'kappaH-revised.cif' data_kappaH-(DMEDO-TSeF)2[Au(CN)4](THF) _database_code_depnum_ccdc_archive 'CCDC 291264' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety kappaH-(DMEDO-TSeF)2[Au(CN)4](THF) _chemical_formula_sum 'C28 H28 Au N4 O5 Se8' _chemical_formula_weight 1329.19 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 38.868(6) _cell_length_b 11.1527(16) _cell_length_c 8.2788(12) _cell_angle_alpha 90.00 _cell_angle_beta 95.033(3) _cell_angle_gamma 90.00 _cell_volume 3574.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_reflns_used 6236 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 26.14 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.470 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2460 _exptl_absorpt_coefficient_mu 12.304 _exptl_absorpt_correction_type Analytical _exptl_absorpt_correction_T_min 0.3199 _exptl_absorpt_correction_T_max 0.3447 _exptl_absorpt_process_details ; XPREP; Bruker AXS 2003 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293 _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 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72913 _diffrn_reflns_av_R_equivalents 0.1186 _diffrn_reflns_av_sigmaI/netI 0.1064 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 52 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 28.65 _reflns_number_total 9109 _reflns_number_gt 4495 _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^)+(0.0512P)^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 9109 _refine_ls_number_parameters 433 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1077 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1291 _refine_ls_wR_factor_gt 0.1125 _refine_ls_goodness_of_fit_ref 0.938 _refine_ls_restrained_S_all 0.938 _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 Se1 Se 0.02367(2) 0.20977(9) 0.47074(12) 0.0362(2) Uani 1 1 d . . . Se2 Se 0.02316(2) -0.01270(9) 0.22546(12) 0.0360(2) Uani 1 1 d . . . Se3 Se -0.06341(3) 0.21771(9) 0.41954(13) 0.0389(3) Uani 1 1 d . . . Se4 Se -0.06382(2) -0.00924(9) 0.19315(13) 0.0379(3) Uani 1 1 d . . . O1 O 0.09435(16) 0.2155(6) 0.4584(8) 0.0434(18) Uani 1 1 d . . . O2 O 0.09384(16) 0.0163(6) 0.2365(9) 0.0449(18) Uani 1 1 d . . . C1 C -0.0024(2) 0.1022(8) 0.3348(10) 0.029(2) Uani 1 1 d . . . C2 C -0.0376(2) 0.1017(8) 0.3194(10) 0.029(2) Uani 1 1 d . . . C3 C 0.0654(2) 0.0635(9) 0.2914(12) 0.033(2) Uani 1 1 d . A . C4 C 0.0657(2) 0.1567(8) 0.3956(12) 0.035(2) Uani 1 1 d . A . C5 C -0.1065(2) 0.0662(9) 0.2231(12) 0.038(3) Uani 1 1 d . . . C6 C -0.1062(2) 0.1651(9) 0.3171(13) 0.038(2) Uani 1 1 d . . . C7A C 0.1227(6) 0.096(3) 0.267(3) 0.051(6) Uani 0.59(2) 1 d P A 1 H7A1 H 0.1203 0.1618 0.1902 0.062 Uiso 0.59(2) 1 calc PR A 1 H7A2 H 0.1437 0.0532 0.2490 0.062 Uiso 0.59(2) 1 calc PR A 1 C8A C 0.1258(6) 0.146(2) 0.437(3) 0.045(5) Uani 0.59(2) 1 d P A 1 H8A1 H 0.1284 0.0817 0.5153 0.055 Uiso 0.59(2) 1 calc PR A 1 H8A2 H 0.1460 0.1977 0.4524 0.055 Uiso 0.59(2) 1 calc PR A 1 C7B C 0.1254(10) 0.053(4) 0.329(5) 0.051(6) Uani 0.41(2) 1 d P A 2 H7B1 H 0.1451 0.0357 0.2694 0.062 Uiso 0.41(2) 1 calc PR A 2 H7B2 H 0.1281 0.0093 0.4312 0.062 Uiso 0.41(2) 1 calc PR A 2 C8B C 0.1232(9) 0.185(4) 0.361(4) 0.045(5) Uani 0.41(2) 1 d P A 2 H8B1 H 0.1447 0.2113 0.4178 0.055 Uiso 0.41(2) 1 calc PR A 2 H8B2 H 0.1202 0.2267 0.2584 0.055 Uiso 0.41(2) 1 calc PR A 2 C9 C -0.1372(2) 0.0027(10) 0.1451(14) 0.058(3) Uani 1 1 d . . . H9A H -0.1396 0.0205 0.0312 0.086 Uiso 1 1 calc R . . H9B H -0.1575 0.0288 0.1932 0.086 Uiso 1 1 calc R . . H9C H -0.1344 -0.0821 0.1604 0.086 Uiso 1 1 calc R . . C10 C -0.1367(3) 0.2380(10) 0.3485(16) 0.060(4) Uani 1 1 d . . . H10A H -0.1562 0.1864 0.3565 0.090 Uiso 1 1 calc R . . H10B H -0.1416 0.2936 0.2611 0.090 Uiso 1 1 calc R . . H10C H -0.1320 0.2812 0.4482 0.090 Uiso 1 1 calc R . . Se5 Se 0.47771(2) 0.20894(9) 0.52657(12) 0.0362(2) Uani 1 1 d . . . Se6 Se 0.47755(2) -0.01249(9) 0.77335(12) 0.0352(2) Uani 1 1 d . . . Se7 Se 0.56498(3) 0.21559(9) 0.58203(13) 0.0395(3) Uani 1 1 d . . . Se8 Se 0.56435(2) -0.00848(9) 0.81312(12) 0.0371(3) Uani 1 1 d . . . O3 O 0.40656(17) 0.0159(6) 0.7569(8) 0.0431(17) Uani 1 1 d . . . O4 O 0.40682(17) 0.2130(6) 0.5346(8) 0.0451(18) Uani 1 1 d . . . C11 C 0.5035(2) 0.1003(8) 0.6653(10) 0.0266(19) Uani 1 1 d . . . C12 C 0.5386(2) 0.1020(8) 0.6827(10) 0.0266(19) Uani 1 1 d . . . C13 C 0.4354(2) 0.1552(8) 0.5995(12) 0.032(2) Uani 1 1 d . B . C14 C 0.4354(2) 0.0617(9) 0.7018(12) 0.035(2) Uani 1 1 d . B . C15 C 0.6078(2) 0.1606(9) 0.6865(12) 0.037(2) Uani 1 1 d . . . C16 C 0.6075(2) 0.0652(9) 0.7828(12) 0.036(2) Uani 1 1 d . . . C17A C 0.3755(4) 0.141(2) 0.561(3) 0.046(5) Uani 0.69(3) 1 d P B 3 H17A H 0.3550 0.1897 0.5394 0.055 Uiso 0.69(3) 1 calc PR B 3 H17B H 0.3738 0.0731 0.4873 0.055 Uiso 0.69(3) 1 calc PR B 3 C18A C 0.3774(4) 0.098(2) 0.726(3) 0.041(4) Uani 0.69(3) 1 d P B 3 H18A H 0.3561 0.0571 0.7450 0.049 Uiso 0.69(3) 1 calc PR B 3 H18B H 0.3801 0.1655 0.7999 0.049 Uiso 0.69(3) 1 calc PR B 3 C18B C 0.3781(11) 0.058(5) 0.663(6) 0.041(4) Uani 0.31(3) 1 d P B 4 H18C H 0.3576 0.0419 0.7186 0.049 Uiso 0.31(3) 1 calc PR B 4 H18D H 0.3759 0.0139 0.5616 0.049 Uiso 0.31(3) 1 calc PR B 4 C17B C 0.3797(11) 0.194(4) 0.626(7) 0.046(5) Uani 0.31(3) 1 d P B 4 H17C H 0.3583 0.2197 0.5666 0.055 Uiso 0.31(3) 1 calc PR B 4 H17D H 0.3829 0.2392 0.7258 0.055 Uiso 0.31(3) 1 calc PR B 4 C19 C 0.6392(3) 0.2306(10) 0.6486(15) 0.061(4) Uani 1 1 d . . . H19A H 0.6474 0.2776 0.7413 0.091 Uiso 1 1 calc R . . H19B H 0.6333 0.2828 0.5581 0.091 Uiso 1 1 calc R . . H19C H 0.6570 0.1762 0.6221 0.091 Uiso 1 1 calc R . . C20 C 0.6379(3) 0.0013(11) 0.8658(14) 0.061(3) Uani 1 1 d . . . H20A H 0.6588 0.0372 0.8351 0.091 Uiso 1 1 calc R . . H20B H 0.6372 -0.0816 0.8343 0.091 Uiso 1 1 calc R . . H20C H 0.6372 0.0072 0.9811 0.091 Uiso 1 1 calc R . . Au1 Au 0.250997(11) 0.39841(4) 0.87606(6) 0.04773(14) Uani 1 1 d . . . N1 N 0.1917(3) 0.5625(12) 0.9700(17) 0.108(5) Uani 1 1 d . . . N2 N 0.1942(3) 0.2487(11) 0.6703(16) 0.091(4) Uani 1 1 d . . . N3 N 0.3105(3) 0.2359(10) 0.7785(17) 0.089(4) Uani 1 1 d . . . N4 N 0.3057(3) 0.5568(10) 1.0663(15) 0.080(3) Uani 1 1 d . . . C21 C 0.2135(3) 0.5062(11) 0.9378(15) 0.058(3) Uani 1 1 d . . . C22 C 0.2154(3) 0.3008(12) 0.7462(16) 0.061(3) Uani 1 1 d . . . C23 C 0.2891(3) 0.2916(11) 0.8119(17) 0.063(4) Uani 1 1 d . . . C24 C 0.2861(3) 0.4980(11) 1.0018(16) 0.061(4) Uani 1 1 d . . . C1S C 0.2543(4) 0.6696(12) 0.602(2) 0.094(5) Uani 1 1 d . . . H1S1 H 0.2657 0.7310 0.5425 0.113 Uiso 1 1 calc R . . H1S2 H 0.2486 0.7018 0.7048 0.113 Uiso 1 1 calc R . . O1S O 0.2746(3) 0.5653(15) 0.6219(15) 0.150(5) Uani 1 1 d . . . C4S C 0.2689(5) 0.513(2) 0.465(2) 0.169(11) Uani 1 1 d . . . H4S1 H 0.2855 0.5461 0.3956 0.202 Uiso 1 1 calc R . . H4S2 H 0.2726 0.4275 0.4728 0.202 Uiso 1 1 calc R . . C3S C 0.2375(6) 0.535(2) 0.401(2) 0.157(9) Uani 1 1 d . . . H3S1 H 0.2236 0.4624 0.3968 0.188 Uiso 1 1 calc R . . H3S2 H 0.2378 0.5664 0.2915 0.188 Uiso 1 1 calc R . . C2S C 0.2240(4) 0.624(2) 0.508(3) 0.181(12) Uani 1 1 d . . . H2S1 H 0.2119 0.6871 0.4463 0.218 Uiso 1 1 calc R . . H2S2 H 0.2083 0.5867 0.5782 0.218 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 Se1 0.0333(5) 0.0321(5) 0.0434(6) -0.0073(5) 0.0038(5) -0.0006(5) Se2 0.0283(5) 0.0372(6) 0.0423(6) -0.0101(5) 0.0025(4) -0.0010(4) Se3 0.0361(6) 0.0350(6) 0.0464(7) -0.0069(5) 0.0076(5) 0.0024(5) Se4 0.0311(5) 0.0391(6) 0.0432(6) -0.0090(5) 0.0005(5) 0.0019(4) O1 0.028(4) 0.048(4) 0.054(5) -0.017(4) -0.002(3) -0.004(3) O2 0.026(4) 0.047(4) 0.063(5) -0.016(4) 0.009(3) 0.002(3) C1 0.028(5) 0.030(5) 0.027(5) -0.005(5) 0.004(4) -0.001(4) C2 0.027(5) 0.038(5) 0.022(5) -0.002(5) 0.004(4) -0.007(5) C3 0.019(5) 0.043(6) 0.036(6) 0.002(5) -0.003(4) 0.003(4) C4 0.027(5) 0.033(6) 0.043(6) -0.006(5) 0.002(5) 0.006(4) C5 0.019(5) 0.051(7) 0.044(6) 0.006(5) 0.002(4) 0.005(4) C6 0.026(5) 0.031(6) 0.058(7) 0.008(5) 0.011(5) 0.000(4) C7A 0.022(7) 0.09(2) 0.041(17) 0.014(11) -0.012(10) 0.010(11) C8A 0.037(8) 0.080(17) 0.021(13) -0.003(10) 0.013(11) -0.016(10) C7B 0.022(7) 0.09(2) 0.041(17) 0.014(11) -0.012(10) 0.010(11) C8B 0.037(8) 0.080(17) 0.021(13) -0.003(10) 0.013(11) -0.016(10) C9 0.033(6) 0.066(8) 0.072(9) 0.000(7) -0.004(6) -0.001(6) C10 0.028(6) 0.059(8) 0.096(11) -0.002(7) 0.029(7) 0.004(5) Se5 0.0340(5) 0.0323(5) 0.0424(6) 0.0070(5) 0.0043(5) 0.0028(5) Se6 0.0280(5) 0.0381(6) 0.0397(6) 0.0095(5) 0.0041(4) 0.0025(4) Se7 0.0370(6) 0.0362(6) 0.0458(7) 0.0081(5) 0.0066(5) -0.0023(5) Se8 0.0307(5) 0.0391(6) 0.0412(6) 0.0079(5) 0.0020(5) -0.0005(4) O3 0.037(4) 0.047(4) 0.047(4) 0.013(4) 0.012(3) -0.003(3) O4 0.036(4) 0.044(4) 0.054(5) 0.015(4) -0.001(4) 0.001(3) C11 0.034(5) 0.022(5) 0.025(5) 0.001(4) 0.006(4) -0.004(4) C12 0.027(5) 0.029(5) 0.024(5) -0.002(4) 0.004(4) -0.009(4) C13 0.020(5) 0.034(6) 0.043(6) 0.004(5) 0.002(4) 0.001(4) C14 0.020(5) 0.047(6) 0.037(6) 0.004(5) 0.005(4) 0.011(4) C15 0.026(5) 0.047(6) 0.040(6) 0.001(5) 0.005(5) -0.003(5) C16 0.018(5) 0.047(7) 0.044(6) -0.007(5) 0.008(4) -0.003(4) C17A 0.020(7) 0.044(14) 0.073(17) 0.013(9) 0.000(9) 0.003(8) C18A 0.021(6) 0.067(15) 0.036(13) -0.012(9) 0.004(8) 0.014(8) C18B 0.021(6) 0.067(15) 0.036(13) -0.012(9) 0.004(8) 0.014(8) C17B 0.020(7) 0.044(14) 0.073(17) 0.013(9) 0.000(9) 0.003(8) C19 0.044(7) 0.071(9) 0.070(9) 0.003(7) 0.025(7) -0.007(6) C20 0.044(7) 0.073(9) 0.064(8) 0.009(7) 0.001(6) 0.003(6) Au1 0.0356(2) 0.0535(3) 0.0541(3) -0.0051(2) 0.00450(18) 0.0058(2) N1 0.061(8) 0.116(11) 0.144(12) -0.060(9) -0.008(8) 0.036(7) N2 0.072(9) 0.108(11) 0.092(10) -0.032(7) -0.008(7) -0.011(7) N3 0.043(7) 0.099(10) 0.128(12) -0.016(8) 0.022(7) 0.010(6) N4 0.062(7) 0.064(8) 0.111(10) -0.001(7) -0.014(7) -0.002(6) C21 0.030(6) 0.067(8) 0.077(9) -0.023(7) 0.003(6) 0.026(6) C22 0.036(7) 0.064(9) 0.084(10) -0.023(8) 0.008(6) 0.005(6) C23 0.022(6) 0.053(8) 0.116(12) -0.023(8) 0.012(6) 0.012(5) C24 0.046(7) 0.047(8) 0.084(10) -0.014(7) -0.028(7) 0.000(6) C1S 0.099(13) 0.060(9) 0.122(14) 0.003(10) 0.009(11) -0.004(10) O1S 0.116(10) 0.228(16) 0.101(10) -0.021(11) -0.021(8) 0.027(11) C4S 0.111(17) 0.34(3) 0.060(12) -0.055(17) 0.018(12) 0.05(2) C3S 0.15(2) 0.23(3) 0.090(15) -0.070(16) -0.034(15) -0.025(19) C2S 0.052(11) 0.33(4) 0.16(2) -0.05(2) -0.013(12) 0.026(16) _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 Se1 C1 1.879(9) . ? Se1 C4 1.893(9) . ? Se2 C3 1.885(9) . ? Se2 C1 1.899(8) . ? Se3 C2 1.874(9) . ? Se3 C6 1.894(10) . ? Se4 C2 1.865(8) . ? Se4 C5 1.894(9) . ? O1 C4 1.356(10) . ? O1 C8A 1.47(2) . ? O1 C8B 1.48(3) . ? O2 C3 1.341(10) . ? O2 C7A 1.43(3) . ? O2 C7B 1.45(4) . ? C1 C2 1.363(11) . ? C3 C4 1.350(12) . ? C5 C6 1.350(13) . ? C5 C9 1.487(13) . ? C6 C10 1.477(12) . ? C7A C8A 1.51(4) . ? C7A H7A1 0.9700 . ? C7A H7A2 0.9700 . ? C8A H8A1 0.9700 . ? C8A H8A2 0.9700 . ? C7B C8B 1.50(7) . ? C7B H7B1 0.9700 . ? C7B H7B2 0.9700 . ? C8B H8B1 0.9700 . ? C8B H8B2 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? Se5 C11 1.895(9) . ? Se5 C13 1.897(9) . ? Se6 C14 1.884(9) . ? Se6 C11 1.888(8) . ? Se7 C12 1.872(8) . ? Se7 C15 1.907(10) . ? Se8 C12 1.870(9) . ? Se8 C16 1.903(9) . ? O3 C14 1.347(10) . ? O3 C18B 1.38(5) . ? O3 C18A 1.463(19) . ? O4 C13 1.356(10) . ? O4 C17B 1.37(5) . ? O4 C17A 1.49(2) . ? C11 C12 1.357(11) . ? C13 C14 1.343(12) . ? C15 C16 1.330(13) . ? C15 C19 1.506(13) . ? C16 C20 1.495(13) . ? C17A C18A 1.44(3) . ? C17A H17A 0.9700 . ? C17A H17B 0.9700 . ? C18A H18A 0.9700 . ? C18A H18B 0.9700 . ? C18B C17B 1.55(8) . ? C18B H18C 0.9700 . ? C18B H18D 0.9700 . ? C17B H17C 0.9700 . ? C17B H17D 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? Au1 C24 1.982(11) . ? Au1 C21 1.989(10) . ? Au1 C22 1.999(13) . ? Au1 C23 2.009(11) . ? N1 C21 1.106(13) . ? N2 C22 1.148(14) . ? N3 C23 1.094(13) . ? N4 C24 1.107(13) . ? C1S O1S 1.408(17) . ? C1S C2S 1.44(2) . ? C1S H1S1 0.9700 . ? C1S H1S2 0.9700 . ? O1S C4S 1.420(19) . ? C4S C3S 1.31(2) . ? C4S H4S1 0.9700 . ? C4S H4S2 0.9700 . ? C3S C2S 1.46(2) . ? C3S H3S1 0.9700 . ? C3S H3S2 0.9700 . ? C2S H2S1 0.9700 . ? C2S H2S2 0.9700 . ? 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 Se1 C4 92.2(4) . . ? C3 Se2 C1 92.0(4) . . ? C2 Se3 C6 94.1(4) . . ? C2 Se4 C5 94.2(4) . . ? C4 O1 C8A 111.3(11) . . ? C4 O1 C8B 108.3(15) . . ? C8A O1 C8B 29.8(13) . . ? C3 O2 C7A 110.6(13) . . ? C3 O2 C7B 113(2) . . ? C7A O2 C7B 28.4(14) . . ? C2 C1 Se1 122.8(7) . . ? C2 C1 Se2 121.0(7) . . ? Se1 C1 Se2 116.1(4) . . ? C1 C2 Se4 123.4(7) . . ? C1 C2 Se3 121.9(7) . . ? Se4 C2 Se3 114.7(4) . . ? O2 C3 C4 123.9(8) . . ? O2 C3 Se2 116.6(7) . . ? C4 C3 Se2 119.4(7) . . ? C3 C4 O1 125.4(8) . . ? C3 C4 Se1 119.4(7) . . ? O1 C4 Se1 115.2(6) . . ? C6 C5 C9 127.1(9) . . ? C6 C5 Se4 118.5(7) . . ? C9 C5 Se4 114.2(8) . . ? C5 C6 C10 125.9(9) . . ? C5 C6 Se3 118.2(7) . . ? C10 C6 Se3 115.9(8) . . ? O2 C7A C8A 113(2) . . ? O2 C7A H7A1 108.9 . . ? C8A C7A H7A1 108.9 . . ? O2 C7A H7A2 108.9 . . ? C8A C7A H7A2 108.9 . . ? H7A1 C7A H7A2 107.8 . . ? O1 C8A C7A 107.9(19) . . ? O1 C8A H8A1 110.1 . . ? C7A C8A H8A1 110.1 . . ? O1 C8A H8A2 110.1 . . ? C7A C8A H8A2 110.1 . . ? H8A1 C8A H8A2 108.4 . . ? O2 C7B C8B 108(3) . . ? O2 C7B H7B1 110.1 . . ? C8B C7B H7B1 110.1 . . ? O2 C7B H7B2 110.1 . . ? C8B C7B H7B2 110.1 . . ? H7B1 C7B H7B2 108.4 . . ? O1 C8B C7B 113(3) . . ? O1 C8B H8B1 109.1 . . ? C7B C8B H8B1 109.1 . . ? O1 C8B H8B2 109.1 . . ? C7B C8B H8B2 109.1 . . ? H8B1 C8B H8B2 107.8 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10A 109.5 . . ? C6 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C6 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C11 Se5 C13 91.9(4) . . ? C14 Se6 C11 92.6(4) . . ? C12 Se7 C15 94.1(4) . . ? C12 Se8 C16 94.2(4) . . ? C14 O3 C18B 109(2) . . ? C14 O3 C18A 111.0(10) . . ? C18B O3 C18A 27.9(16) . . ? C13 O4 C17B 111(2) . . ? C13 O4 C17A 109.7(9) . . ? C17B O4 C17A 32.3(19) . . ? C12 C11 Se6 122.2(7) . . ? C12 C11 Se5 121.9(6) . . ? Se6 C11 Se5 115.9(4) . . ? C11 C12 Se8 122.3(6) . . ? C11 C12 Se7 123.1(7) . . ? Se8 C12 Se7 114.6(4) . . ? C14 C13 O4 124.9(8) . . ? C14 C13 Se5 119.7(7) . . ? O4 C13 Se5 115.3(7) . . ? C13 C14 O3 123.7(8) . . ? C13 C14 Se6 119.3(7) . . ? O3 C14 Se6 116.9(7) . . ? C16 C15 C19 126.2(9) . . ? C16 C15 Se7 118.4(7) . . ? C19 C15 Se7 115.4(8) . . ? C15 C16 C20 127.5(9) . . ? C15 C16 Se8 118.6(7) . . ? C20 C16 Se8 113.8(7) . . ? C18A C17A O4 110.1(18) . . ? C18A C17A H17A 109.6 . . ? O4 C17A H17A 109.6 . . ? C18A C17A H17B 109.6 . . ? O4 C17A H17B 109.6 . . ? H17A C17A H17B 108.2 . . ? C17A C18A O3 110.4(17) . . ? C17A C18A H18A 109.6 . . ? O3 C18A H18A 109.6 . . ? C17A C18A H18B 109.6 . . ? O3 C18A H18B 109.6 . . ? H18A C18A H18B 108.1 . . ? O3 C18B C17B 114(4) . . ? O3 C18B H18C 108.8 . . ? C17B C18B H18C 108.8 . . ? O3 C18B H18D 108.8 . . ? C17B C18B H18D 108.8 . . ? H18C C18B H18D 107.7 . . ? O4 C17B C18B 108(4) . . ? O4 C17B H17C 110.1 . . ? C18B C17B H17C 110.1 . . ? O4 C17B H17D 110.1 . . ? C18B C17B H17D 110.1 . . ? H17C C17B H17D 108.4 . . ? C15 C19 H19A 109.5 . . ? C15 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C15 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C24 Au1 C21 90.7(5) . . ? C24 Au1 C22 178.8(5) . . ? C21 Au1 C22 88.8(5) . . ? C24 Au1 C23 88.9(5) . . ? C21 Au1 C23 179.1(6) . . ? C22 Au1 C23 91.6(5) . . ? N1 C21 Au1 177.1(12) . . ? N2 C22 Au1 177.4(13) . . ? N3 C23 Au1 178.0(12) . . ? N4 C24 Au1 176.9(13) . . ? O1S C1S C2S 101.1(15) . . ? O1S C1S H1S1 111.6 . . ? C2S C1S H1S1 111.6 . . ? O1S C1S H1S2 111.6 . . ? C2S C1S H1S2 111.6 . . ? H1S1 C1S H1S2 109.4 . . ? C1S O1S C4S 100.8(15) . . ? C3S C4S O1S 111.2(16) . . ? C3S C4S H4S1 109.4 . . ? O1S C4S H4S1 109.4 . . ? C3S C4S H4S2 109.4 . . ? O1S C4S H4S2 109.4 . . ? H4S1 C4S H4S2 108.0 . . ? C4S C3S C2S 104.2(16) . . ? C4S C3S H3S1 110.9 . . ? C2S C3S H3S1 110.9 . . ? C4S C3S H3S2 110.9 . . ? C2S C3S H3S2 110.9 . . ? H3S1 C3S H3S2 108.9 . . ? C1S C2S C3S 104.4(15) . . ? C1S C2S H2S1 110.9 . . ? C3S C2S H2S1 110.9 . . ? C1S C2S H2S2 110.9 . . ? C3S C2S H2S2 110.9 . . ? H2S1 C2S H2S2 108.9 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.65 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.347 _refine_diff_density_min -1.286 _refine_diff_density_rms 0.404 # Attachment 'kappaL.cif' data_kappaL-(DMEDO-TSeF)2[Au(CN)4](THF) _database_code_depnum_ccdc_archive 'CCDC 291265' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H28 Au N4 O5 Se8' _chemical_formula_weight 1329.19 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.3269(13) _cell_length_b 38.638(6) _cell_length_c 11.1203(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3577.8(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_reflns_used 7775 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 26.20 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.468 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2460 _exptl_absorpt_coefficient_mu 12.294 _exptl_absorpt_correction_type Analytical _exptl_absorpt_correction_T_min 0.1197 _exptl_absorpt_correction_T_max 0.6391 _exptl_absorpt_process_details ; XPREP; Bruker AXS 2003 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293 _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 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67940 _diffrn_reflns_av_R_equivalents 0.1050 _diffrn_reflns_av_sigmaI/netI 0.0514 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 28.47 _reflns_number_total 4572 _reflns_number_gt 2877 _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^)+(0.0772P)^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 4572 _refine_ls_number_parameters 275 _refine_ls_number_restraints 171 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1369 _refine_ls_wR_factor_gt 0.1273 _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_restrained_S_all 0.963 _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 Se1 Se 0.21794(10) 0.476989(19) 0.48708(7) 0.0360(2) Uani 1 1 d . . . Se2 Se 0.46330(9) 0.47689(2) 0.70920(6) 0.0369(2) Uani 1 1 d . . . Se3 Se 0.21644(10) 0.56402(2) 0.49126(7) 0.0378(2) Uani 1 1 d . . . Se4 Se 0.44612(10) 0.56422(2) 0.71640(7) 0.0391(2) Uani 1 1 d . . . O1 O 0.2012(7) 0.40615(13) 0.5171(5) 0.0457(14) Uani 1 1 d . . . O2 O 0.4241(7) 0.40655(13) 0.7136(5) 0.0451(14) Uani 1 1 d . . . C1 C 0.3382(8) 0.50249(17) 0.6005(6) 0.0280(15) Uani 1 1 d . . . C2 C 0.3337(9) 0.53771(19) 0.6032(6) 0.0308(15) Uani 1 1 d . . . C3 C 0.2705(9) 0.4346(2) 0.5637(7) 0.0375(18) Uani 1 1 d . A . C4 C 0.3751(9) 0.43467(18) 0.6569(7) 0.0338(16) Uani 1 1 d . A . C5 C 0.2668(9) 0.60687(19) 0.5649(7) 0.0381(18) Uani 1 1 d . . . C6 C 0.3583(9) 0.6070(2) 0.6617(7) 0.0380(18) Uani 1 1 d . . . C7A C 0.2217(17) 0.3759(3) 0.5945(11) 0.041(3) Uani 0.739(17) 1 d P A 1 H7A1 H 0.1991 0.3550 0.5492 0.050 Uiso 0.739(17) 1 calc PR A 1 H7A2 H 0.1466 0.3771 0.6611 0.050 Uiso 0.739(17) 1 calc PR A 1 C8A C 0.3903(16) 0.3747(3) 0.6419(11) 0.037(3) Uani 0.739(17) 1 d P A 1 H8A1 H 0.4038 0.3544 0.6921 0.045 Uiso 0.739(17) 1 calc PR A 1 H8A2 H 0.4653 0.3731 0.5754 0.045 Uiso 0.739(17) 1 calc PR A 1 C7B C 0.299(5) 0.3762(9) 0.559(4) 0.041(3) Uani 0.261(17) 1 d P A 2 H7B1 H 0.2426 0.3548 0.5407 0.050 Uiso 0.261(17) 1 calc PR A 2 H7B2 H 0.4005 0.3759 0.5166 0.050 Uiso 0.261(17) 1 calc PR A 2 C8B C 0.328(5) 0.3781(9) 0.687(3) 0.037(3) Uani 0.261(17) 1 d P A 2 H8B1 H 0.2266 0.3801 0.7295 0.045 Uiso 0.261(17) 1 calc PR A 2 H8B2 H 0.3808 0.3571 0.7139 0.045 Uiso 0.261(17) 1 calc PR A 2 C9 C 0.1986(11) 0.6379(2) 0.5028(7) 0.050(2) Uani 1 1 d . . . H9A H 0.2799 0.6554 0.4961 0.075 Uiso 1 1 calc R . . H9B H 0.1099 0.6467 0.5485 0.075 Uiso 1 1 calc R . . H9C H 0.1623 0.6314 0.4240 0.075 Uiso 1 1 calc R . . C10 C 0.4158(13) 0.6380(2) 0.7351(8) 0.060(2) Uani 1 1 d . . . H10A H 0.4806 0.6527 0.6853 0.090 Uiso 1 1 calc R . . H10B H 0.4784 0.6301 0.8022 0.090 Uiso 1 1 calc R . . H10C H 0.3247 0.6508 0.7640 0.090 Uiso 1 1 calc R . . Au1 Au 0.50250(6) 0.2500 0.59955(4) 0.04755(16) Uani 1 2 d S . . N1 N 0.3582(13) 0.3073(2) 0.4353(8) 0.082(3) Uani 1 1 d . . . N2 N 0.6475(14) 0.3086(2) 0.7589(9) 0.093(3) Uani 1 1 d . . . C11 C 0.4111(12) 0.2865(2) 0.4973(8) 0.055(2) Uani 1 1 d . . . C12 C 0.5979(14) 0.2866(2) 0.7030(9) 0.064(3) Uani 1 1 d . . . O1S O 0.771(2) 0.2762(4) 0.404(2) 0.119(10) Uani 0.25 1 d PDU . 3 C1S C 0.801(3) 0.2500 0.323(2) 0.106(10) Uani 0.50 2 d SPDU . 3 C2S C 0.920(3) 0.2290(3) 0.395(2) 0.110(11) Uani 0.25 1 d PDU . 3 C3S C 0.965(3) 0.2500 0.504(2) 0.106(10) Uani 0.50 2 d SPDU . 3 C4S C 0.855(5) 0.2809(7) 0.509(2) 0.105(11) Uani 0.25 1 d PDU . 3 O1T O 0.790(2) 0.2737(6) 0.4602(17) 0.080(7) Uani 0.25 1 d PDU . 4 C1T C 0.792(3) 0.2685(5) 0.3376(16) 0.093(10) Uani 0.25 1 d PDU . 4 C2T C 0.951(3) 0.2500 0.3254(19) 0.147(11) Uani 0.50 2 d SPDU . 4 C3T C 1.031(2) 0.2500 0.447(3) 0.128(11) Uani 0.50 2 d SPDU . 4 C4T C 0.913(4) 0.2647(9) 0.537(2) 0.087(10) Uani 0.25 1 d PDU . 4 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 Se1 0.0402(4) 0.0311(4) 0.0367(4) 0.0017(3) -0.0097(3) -0.0002(3) Se2 0.0428(4) 0.0363(4) 0.0315(4) 0.0018(3) -0.0069(3) -0.0003(3) Se3 0.0419(5) 0.0338(4) 0.0375(4) -0.0004(3) -0.0085(3) 0.0024(4) Se4 0.0445(5) 0.0387(4) 0.0340(4) -0.0024(3) -0.0077(3) -0.0029(3) O1 0.055(4) 0.027(3) 0.055(3) -0.003(3) -0.012(3) 0.000(3) O2 0.057(3) 0.030(3) 0.048(3) 0.011(2) -0.009(3) 0.003(3) C1 0.036(4) 0.024(4) 0.024(3) 0.000(3) -0.008(3) -0.002(3) C2 0.037(4) 0.031(4) 0.025(3) -0.004(3) 0.001(3) 0.001(3) C3 0.043(4) 0.034(4) 0.036(4) 0.014(3) -0.004(3) 0.004(4) C4 0.039(4) 0.024(4) 0.038(4) -0.001(3) -0.001(3) 0.000(3) C5 0.038(4) 0.023(4) 0.053(5) 0.001(3) 0.013(4) -0.003(3) C6 0.046(5) 0.032(4) 0.036(4) -0.001(3) -0.002(4) -0.004(4) C7A 0.047(8) 0.023(4) 0.055(8) 0.008(5) 0.001(6) -0.005(6) C8A 0.053(8) 0.022(5) 0.037(7) 0.004(5) 0.009(5) 0.004(5) C7B 0.047(8) 0.023(4) 0.055(8) 0.008(5) 0.001(6) -0.005(6) C8B 0.053(8) 0.022(5) 0.037(7) 0.004(5) 0.009(5) 0.004(5) C9 0.064(6) 0.034(4) 0.052(5) 0.005(4) -0.003(4) 0.006(4) C10 0.077(7) 0.040(5) 0.062(6) -0.006(5) -0.015(5) -0.010(5) Au1 0.0552(3) 0.0364(3) 0.0511(3) 0.000 0.0015(2) 0.000 N1 0.110(8) 0.055(6) 0.080(6) 0.010(5) 0.006(6) 0.008(6) N2 0.135(9) 0.055(6) 0.089(7) 0.002(6) -0.039(7) -0.025(6) C11 0.065(6) 0.041(5) 0.058(6) 0.012(4) -0.007(5) 0.010(5) C12 0.088(8) 0.037(5) 0.067(7) 0.003(5) -0.022(6) -0.005(5) O1S 0.119(18) 0.14(2) 0.10(2) -0.041(18) -0.050(18) 0.022(16) C1S 0.098(18) 0.16(2) 0.056(16) 0.000 -0.007(16) 0.000 C2S 0.071(19) 0.15(3) 0.11(2) 0.008(18) 0.042(18) -0.035(17) C3S 0.062(19) 0.18(2) 0.082(19) 0.000 0.025(15) 0.000 C4S 0.11(2) 0.14(2) 0.07(2) -0.019(19) -0.039(18) 0.018(19) O1T 0.080(15) 0.109(16) 0.052(16) -0.046(13) -0.047(12) 0.036(13) C1T 0.107(19) 0.13(2) 0.038(16) -0.030(17) -0.012(17) 0.056(17) C2T 0.13(2) 0.20(3) 0.102(19) 0.000 0.01(2) 0.000 C3T 0.10(2) 0.17(2) 0.11(2) 0.000 -0.008(18) 0.000 C4T 0.056(19) 0.10(2) 0.10(2) -0.048(16) -0.026(16) 0.052(15) _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 Se1 C1 1.888(6) . ? Se1 C3 1.897(7) . ? Se2 C1 1.877(7) . ? Se2 C4 1.881(7) . ? Se3 C2 1.881(7) . ? Se3 C5 1.894(8) . ? Se4 C2 1.873(7) . ? Se4 C6 1.905(8) . ? O1 C3 1.345(9) . ? O1 C7A 1.461(12) . ? O1 C7B 1.49(4) . ? O2 C4 1.321(8) . ? O2 C8B 1.39(4) . ? O2 C8A 1.494(12) . ? C1 C2 1.361(10) . ? C3 C4 1.354(10) . ? C5 C6 1.319(11) . ? C5 C9 1.495(11) . ? C6 C10 1.528(10) . ? C7A C8A 1.500(19) . ? C7A H7A1 0.9700 . ? C7A H7A2 0.9700 . ? C8A H8A1 0.9700 . ? C8A H8A2 0.9700 . ? C7B C8B 1.45(6) . ? C7B H7B1 0.9700 . ? C7B H7B2 0.9700 . ? C8B H8B1 0.9700 . ? C8B H8B2 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? Au1 C11 1.964(9) 7_565 ? Au1 C11 1.964(9) . ? Au1 C12 1.988(10) 7_565 ? Au1 C12 1.988(10) . ? N1 C11 1.148(11) . ? N2 C12 1.130(11) . ? O1S C2S 1.26(3) 7_565 ? O1S C4S 1.378(8) . ? O1S C1S 1.379(8) . ? C1S O1S 1.379(8) 7_565 ? C1S C2S 1.510(9) 7_565 ? C1S C2S 1.510(9) . ? C2S O1S 1.26(3) 7_565 ? C2S C4S 1.44(3) 7_565 ? C2S C3S 1.509(9) . ? C2S C2S 1.62(3) 7_565 ? C3S C4S 1.509(9) 7_565 ? C3S C4S 1.509(9) . ? C3S C2S 1.509(9) 7_565 ? C4S C2S 1.44(3) 7_565 ? O1T C4T 1.378(8) . ? O1T C1T 1.378(8) . ? C1T C1T 1.43(4) 7_565 ? C1T C2T 1.509(9) . ? C2T C1T 1.509(9) 7_565 ? C2T C3T 1.509(9) . ? C3T C4T 1.509(9) . ? C3T C4T 1.509(9) 7_565 ? C4T C4T 1.13(7) 7_565 ? 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 Se1 C3 91.6(3) . . ? C1 Se2 C4 92.4(3) . . ? C2 Se3 C5 94.1(3) . . ? C2 Se4 C6 93.9(3) . . ? C3 O1 C7A 112.1(7) . . ? C3 O1 C7B 106.3(15) . . ? C7A O1 C7B 29.6(14) . . ? C4 O2 C8B 111.8(15) . . ? C4 O2 C8A 111.4(6) . . ? C8B O2 C8A 29.2(14) . . ? C2 C1 Se2 121.8(5) . . ? C2 C1 Se1 121.5(5) . . ? Se2 C1 Se1 116.7(4) . . ? C1 C2 Se4 123.2(5) . . ? C1 C2 Se3 122.7(5) . . ? Se4 C2 Se3 114.1(4) . . ? O1 C3 C4 124.9(6) . . ? O1 C3 Se1 115.7(5) . . ? C4 C3 Se1 119.4(6) . . ? O2 C4 C3 124.2(7) . . ? O2 C4 Se2 116.4(5) . . ? C3 C4 Se2 119.3(6) . . ? C6 C5 C9 126.5(7) . . ? C6 C5 Se3 118.9(6) . . ? C9 C5 Se3 114.6(6) . . ? C5 C6 C10 128.2(7) . . ? C5 C6 Se4 118.7(6) . . ? C10 C6 Se4 112.9(6) . . ? O1 C7A C8A 110.0(10) . . ? O1 C7A H7A1 109.7 . . ? C8A C7A H7A1 109.7 . . ? O1 C7A H7A2 109.7 . . ? C8A C7A H7A2 109.7 . . ? H7A1 C7A H7A2 108.2 . . ? O2 C8A C7A 109.7(10) . . ? O2 C8A H8A1 109.7 . . ? C7A C8A H8A1 109.7 . . ? O2 C8A H8A2 109.7 . . ? C7A C8A H8A2 109.7 . . ? H8A1 C8A H8A2 108.2 . . ? C8B C7B O1 111(3) . . ? C8B C7B H7B1 109.4 . . ? O1 C7B H7B1 109.4 . . ? C8B C7B H7B2 109.4 . . ? O1 C7B H7B2 109.4 . . ? H7B1 C7B H7B2 108.0 . . ? O2 C8B C7B 110(3) . . ? O2 C8B H8B1 109.6 . . ? C7B C8B H8B1 109.6 . . ? O2 C8B H8B2 109.6 . . ? C7B C8B H8B2 109.6 . . ? H8B1 C8B H8B2 108.1 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10A 109.5 . . ? C6 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C6 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C11 Au1 C11 91.6(6) 7_565 . ? C11 Au1 C12 88.9(4) 7_565 7_565 ? C11 Au1 C12 179.2(4) . 7_565 ? C11 Au1 C12 179.2(4) 7_565 . ? C11 Au1 C12 88.9(4) . . ? C12 Au1 C12 90.6(5) 7_565 . ? N1 C11 Au1 178.5(10) . . ? N2 C12 Au1 176.6(10) . . ? C2S O1S C4S 66.0(15) 7_565 . ? C2S O1S C1S 69.6(11) 7_565 . ? C4S O1S C1S 124.3(16) . . ? O1S C1S O1S 94.5(17) 7_565 . ? O1S C1S C2S 99.6(8) 7_565 7_565 ? O1S C1S C2S 51.5(14) . 7_565 ? O1S C1S C2S 51.5(14) 7_565 . ? O1S C1S C2S 99.6(8) . . ? C2S C1S C2S 65.0(11) 7_565 . ? O1S C2S C4S 60.9(15) 7_565 7_565 ? O1S C2S C3S 105.4(16) 7_565 . ? C4S C2S C3S 61.5(7) 7_565 . ? O1S C2S C1S 58.9(5) 7_565 . ? C4S C2S C1S 111.4(19) 7_565 . ? C3S C2S C1S 107.54(19) . . ? O1S C2S C2S 99.2(8) 7_565 7_565 ? C4S C2S C2S 105.5(15) 7_565 7_565 ? C3S C2S C2S 57.5(6) . 7_565 ? C1S C2S C2S 57.5(6) . 7_565 ? C4S C3S C4S 105(3) 7_565 . ? C4S C3S C2S 57.0(14) 7_565 . ? C4S C3S C2S 107.86(19) . . ? C4S C3S C2S 107.86(19) 7_565 7_565 ? C4S C3S C2S 57.0(14) . 7_565 ? C2S C3S C2S 65.0(11) . 7_565 ? O1S C4S C2S 53.1(11) . 7_565 ? O1S C4S C3S 99.7(8) . . ? C2S C4S C3S 61.5(7) 7_565 . ? C4T O1T C1T 124.5(16) . . ? O1T C1T C1T 98.5(10) . 7_565 ? O1T C1T C2T 99.7(8) . . ? C1T C1T C2T 61.8(8) 7_565 . ? C1T C2T C1T 56.5(16) 7_565 . ? C1T C2T C3T 107.83(11) 7_565 . ? C1T C2T C3T 107.83(11) . . ? C4T C3T C4T 44(3) . 7_565 ? C4T C3T C2T 107.86(14) . . ? C4T C3T C2T 107.86(14) 7_565 . ? C4T C4T O1T 104.7(15) 7_565 . ? C4T C4T C3T 67.9(14) 7_565 . ? O1T C4T C3T 99.7(8) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.47 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.782 _refine_diff_density_min -1.357 _refine_diff_density_rms 0.420