#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100139.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 loop_ _publ_author_name 'Esther R. Acuna-Cueva' 'Sonia B. Jimenez-Pulido' 'Miguel N. Moreno-Carretero' 'Miguel Quiros' _journal_name_full 'Structural Chemistry' _journal_page_first 159 _journal_page_last 163 _journal_paper_doi 10.1023/B:STUC.0000011250.33484.84 _journal_volume 15 _journal_year 2004 _chemical_formula_moiety ? _chemical_formula_sum 'C27 H37 Au Br4 N12 O9' _chemical_formula_weight 1190.29 _chemical_melting_point ? _chemical_name_common ? _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 71.538(17) _cell_angle_beta 71.675(7) _cell_angle_gamma 78.681(13) _cell_formula_units_Z 2 _cell_length_a 11.3215(10) _cell_length_b 11.908(2) _cell_length_c 16.4596(14) _cell_measurement_reflns_used 29 _cell_measurement_temperature 295(1) _cell_measurement_theta_max 14.7 _cell_measurement_theta_min 12.5 _cell_volume 1986.6(5) _diffrn_ambient_temperature 295(1) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _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_radiation_collimation '0.8 mm' _diffrn_radiation_detector 'NaI(Tl) scintillation counter' _diffrn_radiation_monochromator graphite _diffrn_radiation_polarisn_norm 90 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 6974 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.82 _diffrn_standards_decay_% 6.3 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 7.788 _exptl_absorpt_correction_T_max 0.2691 _exptl_absorpt_correction_T_min 0.0613 _exptl_absorpt_correction_type psi-scan _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 ; _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.990 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 1148 _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.050 _refine_diff_density_max 2.411 _refine_diff_density_min -2.998 _refine_diff_density_rms 0.220 _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_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 488 _refine_ls_number_reflns 6974 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.1194 _refine_ls_R_factor_gt 0.0890 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+17.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2346 _refine_ls_wR_factor_ref 0.2771 _reflns_d_resolution_high 0.841 _reflns_d_resolution_low 11.207 _reflns_number_gt 4910 _reflns_number_total 6974 _reflns_threshold_expression >2sigma(I) _cod_database_code 1100139 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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) 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' 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_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_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