#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100139.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100139 ## 'Miguel Quiros' ## 'mquiros@ugr.es' loop_ _publ_author_name 'Esther R. Acuna-Cueva' 'Sonia B. Jimenez-Pulido' 'Miguel N. Moreno-Carretero' 'Miguel Quiros' _journal_name_full 'Structural Chemistry' _journal_volume 15 _journal_page_first 159 _journal_page_last 163 _journal_year 2004 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H37 Au Br4 N12 O9' _chemical_formula_weight 1190.29 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' 'Br' 'Br' -0.2901 2.4595 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3215(10) _cell_length_b 11.908(2) _cell_length_c 16.4596(14) _cell_angle_alpha 71.538(17) _cell_angle_beta 71.675(7) _cell_angle_gamma 78.681(13) _cell_volume 1986.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 295(1) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 14.7 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.050 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.990 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1148 _exptl_absorpt_coefficient_mu 7.788 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.0613 _exptl_absorpt_correction_T_max 0.2691 _exptl_absorpt_process_details ; Psi Scan Reflections used Mu * R = 0.95 H K L 2Theta Chi Imin/Imax 1 1 6 15.0 79.9 0.235 2 0 6 16.0 78.2 0.264 2 1 7 17.6 80.6 0.255 1 0 7 18.4 83.6 0.324 1 1 8 20.3 80.5 0.270 3 1 8 20.8 75.0 0.271 2 0 8 21.1 84.1 0.308 1 0 8 21.1 82.5 0.335 1 -1 8 22.5 76.1 0.389 1 0 9 23.8 81.5 0.358 ; _diffrn_ambient_temperature 295(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_collimation '0.8 mm' _diffrn_radiation_detector 'NaI(Tl) scintillation counter' _diffrn_radiation_polarisn_norm 90 _diffrn_measurement_device_type 'STOE STADI4 4-circle-diffractometer' _diffrn_measurement_method ; Scan width (omega) = 0.82 - 1.48, scan ratio 2theta:omega = 1.00 I(Net) and sigma(I) from profile fitting (Clegg, 1981) ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 6.3 _diffrn_reflns_number 6974 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6974 _reflns_number_gt 4910 _reflns_threshold_expression >2sigma(I) _reflns_d_resolution_high 0.841 _reflns_d_resolution_low 11.207 _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^)+(0.1600P)^2^+17.0000P] 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 SHELXL _refine_ls_extinction_coef 0.0013(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6974 _refine_ls_number_parameters 488 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1194 _refine_ls_R_factor_gt 0.0890 _refine_ls_wR_factor_ref 0.2771 _refine_ls_wR_factor_gt 0.2346 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.008 _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 Au Au 0.25509(5) 0.26103(5) 0.24397(4) 0.0632(3) Uani 1 1 d . . . Br1 Br 0.23408(17) 0.40227(19) 0.10580(12) 0.0867(6) Uani 1 1 d . . . Br2 Br 0.2773(2) 0.1206(2) 0.38250(14) 0.1009(7) Uani 1 1 d . . . Br3 Br 0.09194(19) 0.1565(2) 0.24434(16) 0.0955(6) Uani 1 1 d . . . Br4 Br 0.4159(2) 0.3675(2) 0.24324(17) 0.1023(7) Uani 1 1 d . . . N1A N 0.6147(10) 0.3422(9) 0.3818(7) 0.052(3) Uani 1 1 d . . . C1A C 0.6053(15) 0.4671(13) 0.3798(9) 0.066(4) Uani 1 1 d . . . H11A H 0.6291 0.4720 0.4295 0.079 Uiso 1 1 d R . . H12A H 0.5207 0.5025 0.3832 0.079 Uiso 1 1 d R . . H13A H 0.6601 0.5088 0.3254 0.079 Uiso 1 1 d R . . C1AA C 0.6818(10) 0.2986(11) 0.3098(7) 0.043(3) Uani 1 1 d . . . C2A C 0.5492(12) 0.2657(12) 0.4586(8) 0.051(3) Uani 1 1 d . . . O2A O 0.4889(8) 0.3015(9) 0.5229(6) 0.061(2) Uani 1 1 d . . . N3A N 0.5511(10) 0.1503(10) 0.4586(7) 0.055(3) Uani 1 1 d . . . H3A H 0.5085 0.1046 0.5063 0.066 Uiso 1 1 d R . . C4A C 0.6150(11) 0.0999(13) 0.3905(8) 0.052(3) Uani 1 1 d . . . O4A O 0.6116(9) -0.0052(9) 0.3987(7) 0.069(3) Uani 1 1 d . . . C4AA C 0.6854(11) 0.1812(11) 0.3115(8) 0.045(3) Uani 1 1 d . . . N5A N 0.7490(10) 0.1408(10) 0.2422(7) 0.052(3) Uani 1 1 d . . . C6A C 0.8099(12) 0.2186(13) 0.1686(8) 0.055(3) Uani 1 1 d . . . C61A C 0.8813(18) 0.1729(16) 0.0904(11) 0.092(6) Uani 1 1 d . . . H61A H 0.8669 0.0915 0.1032 0.110 Uiso 1 1 d R . . H62A H 0.9691 0.1775 0.0785 0.110 Uiso 1 1 d R . . H63A H 0.8532 0.2199 0.0394 0.110 Uiso 1 1 d R . . C7A C 0.8071(12) 0.3356(12) 0.1703(8) 0.049(3) Uani 1 1 d . . . C71A C 0.8823(15) 0.4189(14) 0.0878(9) 0.070(4) Uani 1 1 d . . . H71A H 0.8725 0.4966 0.0966 0.084 Uiso 1 1 d R . . H72A H 0.8532 0.4245 0.0377 0.084 Uiso 1 1 d R . . H73A H 0.9691 0.3881 0.0768 0.084 Uiso 1 1 d R . . N8A N 0.7444(9) 0.3769(9) 0.2372(7) 0.051(3) Uani 1 1 d . . . N1B N 0.4133(11) -0.0350(12) 0.1712(9) 0.064(3) Uani 1 1 d . . . C1B C 0.5073(16) -0.0407(15) 0.2168(12) 0.077(5) Uani 1 1 d . . . H11B H 0.4987 -0.1088 0.2679 0.092 Uiso 1 1 d R . . H12B H 0.4950 0.0303 0.2355 0.092 Uiso 1 1 d R . . H13B H 0.5896 -0.0477 0.1772 0.092 Uiso 1 1 d R . . C1AB C 0.4066(12) 0.0590(13) 0.0956(10) 0.059(4) Uani 1 1 d . . . C2B C 0.3324(13) -0.1177(14) 0.2052(11) 0.061(4) Uani 1 1 d . . . O2B O 0.3337(12) -0.2010(11) 0.2720(8) 0.082(3) Uani 1 1 d . . . N3B N 0.2487(10) -0.1081(10) 0.1579(8) 0.061(3) Uani 1 1 d . . . H3B H 0.1999 -0.1635 0.1778 0.073 Uiso 1 1 d R . . C4B C 0.2322(14) -0.0204(12) 0.0817(9) 0.057(3) Uani 1 1 d . . . O4B O 0.1517(10) -0.0215(9) 0.0466(7) 0.062(2) Uani 1 1 d . . . C4AB C 0.3210(14) 0.0670(13) 0.0500(9) 0.059(4) Uani 1 1 d . . . N5B N 0.3193(12) 0.1548(12) -0.0250(8) 0.073(4) Uani 1 1 d . . . C6B C 0.4034(16) 0.2320(14) -0.0522(12) 0.078(5) Uani 1 1 d . . . C61B C 0.395(2) 0.3315(19) -0.1356(14) 0.117(8) Uani 1 1 d . . . H61B H 0.3263 0.3229 -0.1552 0.140 Uiso 1 1 d R . . H62B H 0.4713 0.3272 -0.1815 0.140 Uiso 1 1 d R . . H63B H 0.3811 0.4073 -0.1232 0.140 Uiso 1 1 d R . . C7B C 0.4898(15) 0.2256(14) -0.0050(14) 0.079(5) Uani 1 1 d . . . C71B C 0.5780(19) 0.3179(17) -0.0339(16) 0.110(8) Uani 1 1 d . . . H71B H 0.6350 0.2957 0.0025 0.132 Uiso 1 1 d R . . H72B H 0.5307 0.3927 -0.0284 0.132 Uiso 1 1 d R . . H73B H 0.6243 0.3254 -0.0949 0.132 Uiso 1 1 d R . . N8B N 0.4916(11) 0.1382(11) 0.0671(9) 0.069(4) Uani 1 1 d . . . N1C N 0.0330(10) 0.5274(10) 0.3073(8) 0.056(3) Uani 1 1 d . . . C1C C -0.0479(13) 0.5401(14) 0.2513(10) 0.062(4) Uani 1 1 d . . . H11C H -0.0346 0.4699 0.2314 0.074 Uiso 1 1 d R . . H12C H -0.0288 0.6080 0.2007 0.074 Uiso 1 1 d R . . H13C H -0.1337 0.5516 0.2844 0.074 Uiso 1 1 d R . . C1AC C 0.0276(11) 0.4325(12) 0.3840(9) 0.050(3) Uani 1 1 d . . . C2C C 0.1120(13) 0.6134(14) 0.2835(10) 0.063(4) Uani 1 1 d . . . O2C O 0.1145(11) 0.6981(10) 0.2202(7) 0.079(3) Uani 1 1 d . . . N3C N 0.1863(11) 0.5974(10) 0.3408(8) 0.062(3) Uani 1 1 d . . . H3C H 0.2352 0.6512 0.3276 0.074 Uiso 1 1 d R . . C4C C 0.1907(13) 0.5055(13) 0.4150(9) 0.055(3) Uani 1 1 d . . . O4C O 0.2612(11) 0.5025(10) 0.4601(8) 0.083(3) Uani 1 1 d . . . C4AC C 0.1044(12) 0.4176(13) 0.4381(9) 0.055(3) Uani 1 1 d . . . N5C N 0.0985(11) 0.3254(10) 0.5116(8) 0.061(3) Uani 1 1 d . . . C6C C 0.0211(14) 0.2472(14) 0.5278(10) 0.063(4) Uani 1 1 d . . . C61C C 0.0159(18) 0.1430(15) 0.6073(12) 0.091(6) Uani 1 1 d . . . H61C H 0.0911 0.0898 0.5966 0.110 Uiso 1 1 d R . . H62C H -0.0552 0.1023 0.6183 0.110 Uiso 1 1 d R . . H63C H 0.0090 0.1694 0.6582 0.110 Uiso 1 1 d R . . C7C C -0.0549(14) 0.2600(15) 0.4735(11) 0.067(4) Uani 1 1 d . . . C71C C -0.1444(18) 0.1755(16) 0.4897(14) 0.095(6) Uani 1 1 d . . . H71C H -0.2214 0.1943 0.5312 0.114 Uiso 1 1 d R . . H72C H -0.1092 0.0963 0.5140 0.114 Uiso 1 1 d R . . H73C H -0.1605 0.1801 0.4348 0.114 Uiso 1 1 d R . . N8C N -0.0500(10) 0.3523(10) 0.3987(8) 0.056(3) Uani 1 1 d . . . O1W O 0.2550(9) 0.2827(10) 0.6189(7) 0.067(3) Uani 1 1 d . . . O2W O 0.2133(10) 0.1089(10) 0.7445(6) 0.074(3) Uani 1 1 d . . . O3W O 0.0868(11) 0.1470(12) 0.8938(7) 0.088(4) 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 Au 0.0590(4) 0.0578(4) 0.0690(4) -0.0202(3) -0.0142(3) 0.0016(3) Br1 0.0810(11) 0.0882(13) 0.0759(11) -0.0082(10) -0.0234(8) 0.0046(9) Br2 0.1075(14) 0.0859(14) 0.0829(12) -0.0010(10) -0.0237(10) 0.0093(11) Br3 0.0858(12) 0.0904(14) 0.1177(16) -0.0397(12) -0.0156(11) -0.0273(10) Br4 0.0911(13) 0.0932(15) 0.1365(18) -0.0210(13) -0.0536(12) -0.0213(11) N1A 0.061(6) 0.032(5) 0.049(6) -0.004(5) -0.003(5) -0.005(4) C1A 0.086(10) 0.050(9) 0.055(8) -0.006(7) -0.008(7) -0.021(7) C1AA 0.040(6) 0.047(7) 0.040(6) -0.011(5) -0.006(5) -0.006(5) C2A 0.055(7) 0.045(7) 0.045(7) -0.006(6) -0.005(5) -0.009(6) O2A 0.064(5) 0.059(6) 0.053(5) -0.019(5) 0.002(4) -0.015(4) N3A 0.056(6) 0.047(6) 0.054(6) -0.016(5) 0.005(5) -0.018(5) C4A 0.050(7) 0.059(9) 0.037(6) -0.006(6) -0.001(5) -0.013(6) O4A 0.078(6) 0.042(6) 0.072(6) -0.018(5) 0.010(5) -0.020(5) C4AA 0.044(6) 0.043(7) 0.043(6) -0.010(5) -0.006(5) -0.006(5) N5A 0.059(6) 0.047(6) 0.047(6) -0.012(5) -0.008(5) -0.012(5) C6A 0.060(7) 0.054(8) 0.039(6) -0.001(6) -0.007(5) -0.009(6) C61A 0.109(13) 0.066(11) 0.067(10) -0.016(9) 0.024(9) -0.019(10) C7A 0.054(7) 0.046(7) 0.039(6) 0.001(6) -0.012(5) -0.009(6) C71A 0.092(11) 0.049(9) 0.046(7) 0.006(7) -0.005(7) -0.011(7) N8A 0.052(6) 0.040(6) 0.047(6) -0.003(5) 0.000(5) -0.009(5) N1B 0.057(7) 0.060(8) 0.079(8) -0.014(7) -0.024(6) -0.011(6) C1B 0.088(11) 0.056(10) 0.092(12) -0.002(9) -0.038(9) -0.028(8) C1AB 0.049(7) 0.046(8) 0.067(9) -0.018(7) -0.001(6) 0.007(6) C2B 0.049(7) 0.055(9) 0.076(10) -0.015(8) -0.017(7) -0.005(6) O2B 0.109(9) 0.063(7) 0.077(7) 0.012(6) -0.048(6) -0.029(6) N3B 0.060(7) 0.036(6) 0.084(8) 0.001(6) -0.028(6) -0.013(5) C4B 0.066(8) 0.042(8) 0.053(8) -0.010(6) -0.008(6) -0.002(6) O4B 0.083(7) 0.051(6) 0.065(6) -0.019(5) -0.031(5) -0.008(5) C4AB 0.067(9) 0.046(8) 0.056(8) -0.013(7) -0.009(7) -0.002(6) N5B 0.079(8) 0.068(9) 0.051(7) -0.002(6) -0.009(6) 0.001(7) C6B 0.075(10) 0.051(9) 0.080(11) -0.019(8) 0.018(9) -0.004(8) C61B 0.115(16) 0.081(15) 0.107(16) 0.000(12) 0.007(13) -0.010(12) C7B 0.062(9) 0.043(9) 0.116(15) -0.025(10) 0.003(9) -0.007(7) C71B 0.097(13) 0.067(12) 0.16(2) -0.028(13) 0.000(13) -0.046(11) N8B 0.052(7) 0.047(7) 0.092(9) -0.014(7) 0.000(6) -0.009(5) N1C 0.055(6) 0.046(7) 0.061(7) 0.000(5) -0.019(5) -0.008(5) C1C 0.060(8) 0.061(9) 0.061(8) -0.003(7) -0.025(6) -0.009(7) C1AC 0.044(6) 0.042(7) 0.061(8) -0.014(6) -0.012(5) -0.004(5) C2C 0.059(8) 0.058(9) 0.066(9) -0.003(8) -0.023(7) -0.011(7) O2C 0.099(8) 0.065(7) 0.072(7) 0.021(6) -0.045(6) -0.038(6) N3C 0.068(7) 0.040(6) 0.078(8) 0.003(6) -0.034(6) -0.015(5) C4C 0.059(8) 0.056(9) 0.052(7) -0.017(7) -0.014(6) -0.011(6) O4C 0.101(8) 0.060(7) 0.092(8) 0.011(6) -0.050(7) -0.031(6) C4AC 0.051(7) 0.055(8) 0.059(8) -0.010(7) -0.020(6) -0.004(6) N5C 0.064(7) 0.042(7) 0.073(8) -0.008(6) -0.024(6) -0.004(5) C6C 0.063(8) 0.053(9) 0.069(9) -0.005(7) -0.017(7) -0.014(7) C61C 0.119(14) 0.046(9) 0.091(12) 0.035(9) -0.055(11) -0.017(9) C7C 0.060(8) 0.064(10) 0.077(10) -0.022(8) -0.015(7) -0.012(7) C71C 0.101(13) 0.064(11) 0.120(15) 0.013(11) -0.049(11) -0.041(10) N8C 0.059(6) 0.043(6) 0.062(7) -0.009(6) -0.012(5) -0.013(5) O1W 0.060(5) 0.069(7) 0.072(6) -0.026(5) -0.009(5) -0.013(5) O2W 0.102(8) 0.059(7) 0.055(6) -0.022(5) -0.011(5) -0.002(6) O3W 0.106(9) 0.092(9) 0.053(6) -0.017(6) -0.027(6) 0.019(7) _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 Au Br4 2.409(2) . ? Au Br1 2.4120(19) . ? Au Br2 2.416(2) . ? Au Br3 2.419(2) . ? N1A C1AA 1.385(15) . ? N1A C2A 1.387(15) . ? N1A C1A 1.460(17) . ? C1AA N8A 1.350(15) . ? C1AA C4AA 1.382(18) . ? C2A O2A 1.218(15) . ? C2A N3A 1.370(17) . ? O2A O1W 2.634(12) . ? N3A C4A 1.373(16) . ? C4A O4A 1.223(17) . ? C4A C4AA 1.455(16) . ? C4AA N5A 1.321(16) . ? N5A C6A 1.347(16) . ? C6A C7A 1.397(19) . ? C6A C61A 1.49(2) . ? C7A N8A 1.293(16) . ? C7A C71A 1.518(17) . ? N1B C2B 1.344(19) . ? N1B C1AB 1.40(2) . ? N1B C1B 1.463(19) . ? C1AB N8B 1.352(19) . ? C1AB C4AB 1.37(2) . ? C2B O2B 1.227(19) . ? C2B N3B 1.373(19) . ? N3B C4B 1.392(18) . ? C4B O4B 1.227(17) . ? C4B C4AB 1.45(2) . ? C4AB N5B 1.345(19) . ? N5B C6B 1.33(2) . ? C6B C7B 1.41(3) . ? C6B C61B 1.52(3) . ? C7B N8B 1.31(2) . ? C7B C71B 1.49(2) . ? N1C C2C 1.374(19) . ? N1C C1AC 1.396(18) . ? N1C C1C 1.449(17) . ? C1AC N8C 1.338(17) . ? C1AC C4AC 1.381(19) . ? C2C O2C 1.196(18) . ? C2C N3C 1.398(19) . ? N3C C4C 1.365(18) . ? C4C O4C 1.238(17) . ? C4C C4AC 1.45(2) . ? C4AC N5C 1.346(19) . ? N5C C6C 1.31(2) . ? N5C O1W 2.749(16) . ? C6C C7C 1.38(2) . ? C6C C61C 1.49(2) . ? C7C N8C 1.36(2) . ? C7C C71C 1.47(2) . ? O1W O2W 2.416(15) . ? O2W O3W 2.557(14) . ? O2W N5A 2.868(15) 2_656 ? O3W O4B 2.877(15) 1_556 ? 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 Br4 Au Br1 89.53(8) . . ? Br4 Au Br2 89.98(9) . . ? Br1 Au Br2 179.51(8) . . ? Br4 Au Br3 179.27(7) . . ? Br1 Au Br3 89.99(8) . . ? Br2 Au Br3 90.49(9) . . ? C1AA N1A C2A 119.2(11) . . ? C1AA N1A C1A 123.0(10) . . ? C2A N1A C1A 117.8(11) . . ? N8A C1AA C4AA 121.2(11) . . ? N8A C1AA N1A 116.5(11) . . ? C4AA C1AA N1A 122.3(10) . . ? O2A C2A N3A 121.3(11) . . ? O2A C2A N1A 120.7(12) . . ? N3A C2A N1A 117.9(11) . . ? C2A O2A O1W 131.2(9) . . ? C2A N3A C4A 126.7(11) . . ? O4A C4A N3A 120.9(11) . . ? O4A C4A C4AA 124.7(12) . . ? N3A C4A C4AA 114.3(12) . . ? N5A C4AA C1AA 121.8(11) . . ? N5A C4AA C4A 118.7(12) . . ? C1AA C4AA C4A 119.6(11) . . ? C4AA N5A C6A 117.7(12) . . ? N5A C6A C7A 118.9(12) . . ? N5A C6A C61A 117.6(13) . . ? C7A C6A C61A 123.5(12) . . ? N8A C7A C6A 124.2(11) . . ? N8A C7A C71A 118.5(13) . . ? C6A C7A C71A 117.4(12) . . ? C7A N8A C1AA 116.2(11) . . ? C2B N1B C1AB 121.6(13) . . ? C2B N1B C1B 119.1(13) . . ? C1AB N1B C1B 119.2(12) . . ? N8B C1AB C4AB 121.7(14) . . ? N8B C1AB N1B 117.1(14) . . ? C4AB C1AB N1B 121.2(13) . . ? O2B C2B N1B 123.9(14) . . ? O2B C2B N3B 120.2(13) . . ? N1B C2B N3B 115.8(14) . . ? C2B N3B C4B 128.6(12) . . ? O4B C4B N3B 121.9(13) . . ? O4B C4B C4AB 125.7(13) . . ? N3B C4B C4AB 112.4(13) . . ? N5B C4AB C1AB 120.7(14) . . ? N5B C4AB C4B 119.1(15) . . ? C1AB C4AB C4B 120.3(13) . . ? C6B N5B C4AB 116.9(16) . . ? N5B C6B C7B 122.7(16) . . ? N5B C6B C61B 114.7(19) . . ? C7B C6B C61B 122.5(17) . . ? N8B C7B C6B 119.5(15) . . ? N8B C7B C71B 119(2) . . ? C6B C7B C71B 121.5(19) . . ? C7B N8B C1AB 118.5(16) . . ? C2C N1C C1AC 121.6(12) . . ? C2C N1C C1C 117.6(12) . . ? C1AC N1C C1C 120.7(11) . . ? N8C C1AC C4AC 121.8(13) . . ? N8C C1AC N1C 116.2(12) . . ? C4AC C1AC N1C 121.9(12) . . ? O2C C2C N1C 122.8(14) . . ? O2C C2C N3C 122.1(14) . . ? N1C C2C N3C 115.1(13) . . ? C4C N3C C2C 127.3(12) . . ? O4C C4C N3C 120.6(13) . . ? O4C C4C C4AC 123.8(13) . . ? N3C C4C C4AC 115.5(12) . . ? N5C C4AC C1AC 121.3(13) . . ? N5C C4AC C4C 120.2(13) . . ? C1AC C4AC C4C 118.5(13) . . ? C6C N5C C4AC 117.4(13) . . ? C6C N5C O1W 119.0(10) . . ? C4AC N5C O1W 123.3(10) . . ? N5C C6C C7C 121.9(14) . . ? N5C C6C C61C 118.3(15) . . ? C7C C6C C61C 119.9(14) . . ? N8C C7C C6C 121.5(14) . . ? N8C C7C C71C 114.7(14) . . ? C6C C7C C71C 123.8(15) . . ? C1AC N8C C7C 115.9(12) . . ? O2W O1W O2A 117.5(5) . . ? O2W O1W N5C 113.0(5) . . ? O2A O1W N5C 110.8(5) . . ? O1W O2W O3W 116.4(5) . . ? O1W O2W N5A 132.3(5) . 2_656 ? O3W O2W N5A 110.8(5) . 2_656 ? O2W O3W O4B 114.8(5) . 1_556 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H3A O4A 0.86 1.95 2.803(13) 169.0 2_656 N3B H3B O2C 0.86 1.90 2.754(15) 171.4 1_545 N3C H3C O2B 0.86 2.07 2.915(16) 166.6 1_565 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.411 _refine_diff_density_min -2.998 _refine_diff_density_rms 0.220 _cod_database_code 1100139