#------------------------------------------------------------------------------ #$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/68/4316836.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_4316836 loop_ _publ_author_name 'Jeffrey S. Ovens' 'Andrew R. Geisheimer' 'Alexei A. Bokov' 'Zuo-Guang Ye' 'Daniel B. Leznoff' _publ_contact_author_address ; Leznoff, Daniel B. Department of Chemistry Simon Fraser University Burnaby, British Columbia Canada V5A 1S6 ; _publ_contact_author_email dleznoff@sfu.ca _publ_contact_author_fax +1-778-782-3765 _publ_contact_author_name 'Daniel B. Leznoff' _publ_contact_author_phone +1-778-782-4887 _publ_section_title ; The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward the Formation of Birefringent Coordination Polymers ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9609 _journal_page_last 9616 _journal_volume 49 _journal_year 2010 _chemical_formula_moiety 'C26 H16 Au1 Br2 Cu1 N7 O3' _chemical_formula_sum 'C26 H16 Au Br2 Cu N7 O3' _chemical_formula_weight 894.78 _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 _cell_angle_alpha 114.956(2) _cell_angle_beta 92.120(2) _cell_angle_gamma 93.991(2) _cell_formula_units_Z 2 _cell_length_a 10.4717(3) _cell_length_b 11.2175(4) _cell_length_c 13.0264(5) _cell_measurement_reflns_used 4831 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 30.848 _cell_measurement_theta_min 1.729 _cell_volume 1380.20(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; SIR92 (Altomare et al, 1994) CRYSTALS (Watkin, 1988) ; _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 17473 _diffrn_reflns_theta_full 30.848 _diffrn_reflns_theta_max 30.848 _diffrn_reflns_theta_min 1.729 _exptl_absorpt_coefficient_mu 9.017 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5121 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour green _exptl_crystal_density_diffrn 2.153 _exptl_crystal_description plate _exptl_crystal_F_000 846 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.33 _refine_diff_density_min -1.06 _refine_ls_extinction_coef 1.8(18) _refine_ls_extinction_method 'Larson (1970), Equation 22' _refine_ls_goodness_of_fit_ref 1.0254 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 366 _refine_ls_number_reflns 4108 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0934 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.0002575 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F) + ( 0.01P)^2^ + 0.03P] ,where P=(max(Fo,0) + 2Fc)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0801 _refine_ls_wR_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.0411 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 14 _reflns_limit_k_min -16 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 4347 _reflns_number_total 8335 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 3.61 _oxford_diffrn_Wilson_scale 342.99 _oxford_refine_ls_r_factor_ref 0.0372 _oxford_refine_ls_scale 0.08299(14) _oxford_reflns_number_all 8335 _oxford_reflns_threshold_expression_ref I>2.5\s(I) _[local]_cod_data_source_file ic101357y_si_001_8.cif _[local]_cod_data_source_block CuPhen _[local]_cod_chemical_formula_sum_orig 'C26 H16 Au1 Br2 Cu1 N7 O3' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 4316836 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Au1 Au 0.0000 0.0000 0.0000 0.0464 1.0000 Uani S . . . . . . Au2 Au 0.5000 1.0000 0.5000 0.0554 1.0000 Uani S . . . . . . Br1 Br 0.17872(8) 0.01635(9) -0.10743(8) 0.0704 1.0000 Uani . . . . . . . Br2 Br 0.33050(9) 0.93282(10) 0.59132(10) 0.0912 1.0000 Uani . . . . . . . Cu1 Cu 0.24515(8) 0.52255(8) 0.25878(7) 0.0471 1.0000 Uani . . . . . . . O1 O -0.0212(7) 0.3001(7) 0.0223(6) 0.1022 1.0000 Uani . . . . . . . O2 O 0.0720(6) 0.3483(7) 0.1802(6) 0.0878 1.0000 Uani . . . . . . . O3 O 0.1542(6) 0.4222(6) 0.0753(5) 0.0830 1.0000 Uani . . . . . . . N1 N -0.1928(7) 0.0242(7) -0.1789(7) 0.0742 1.0000 Uani . . . . . . . N2 N 0.6086(9) 0.7293(8) 0.4457(8) 0.1030 1.0000 Uani . . . . . . . N3 N 0.0670(5) 0.3529(5) 0.0906(4) 0.0290 1.0000 Uani . . . . . . . N11 N 0.3913(6) 0.6173(6) 0.2058(5) 0.0513 1.0000 Uani . . . . . . . N12 N 0.1156(6) 0.6521(5) 0.2944(5) 0.0471 1.0000 Uani . . . . . . . N13 N 0.3687(5) 0.3876(5) 0.2216(5) 0.0475 1.0000 Uani . . . . . . . N14 N 0.2188(5) 0.5510(5) 0.4237(5) 0.0433 1.0000 Uani . . . . . . . C1 C -0.1234(7) 0.0150(7) -0.1153(7) 0.0550 1.0000 Uani . . . . . . . C2 C 0.5711(8) 0.8276(8) 0.4660(8) 0.0703 1.0000 Uani . . . . . . . C11 C 0.1284(6) 0.6354(6) 0.4688(6) 0.0408 1.0000 Uani . . . . . . . C12 C 0.2727(7) 0.4991(7) 0.4873(6) 0.0546 1.0000 Uani . . . . . . . C13 C 0.2386(8) 0.5278(8) 0.5984(7) 0.0602 1.0000 Uani . . . . . . . C14 C 0.1485(8) 0.6128(7) 0.6428(6) 0.0550 1.0000 Uani . . . . . . . C15 C 0.0901(7) 0.6704(7) 0.5785(6) 0.0452 1.0000 Uani . . . . . . . C16 C -0.0055(7) 0.7634(7) 0.6190(7) 0.0557 1.0000 Uani . . . . . . . C17 C -0.0571(7) 0.8132(8) 0.5529(7) 0.0612 1.0000 Uani . . . . . . . C18 C -0.0206(7) 0.7790(7) 0.4396(7) 0.0501 1.0000 Uani . . . . . . . C19 C -0.0714(8) 0.8255(8) 0.3638(8) 0.0649 1.0000 Uani . . . . . . . C20 C -0.0288(8) 0.7870(8) 0.2587(8) 0.0682 1.0000 Uani . . . . . . . C21 C 0.0646(8) 0.7008(8) 0.2260(7) 0.0603 1.0000 Uani . . . . . . . C22 C 0.0727(6) 0.6900(6) 0.3988(6) 0.0427 1.0000 Uani . . . . . . . C23 C 0.4771(6) 0.4175(7) 0.1794(6) 0.0481 1.0000 Uani . . . . . . . C24 C 0.3532(8) 0.2727(8) 0.2269(7) 0.0616 1.0000 Uani . . . . . . . C25 C 0.4427(8) 0.1803(9) 0.1923(9) 0.0792 1.0000 Uani . . . . . . . C26 C 0.5516(9) 0.2098(9) 0.1516(9) 0.0796 1.0000 Uani . . . . . . . C27 C 0.5722(7) 0.3292(8) 0.1435(6) 0.0572 1.0000 Uani . . . . . . . C28 C 0.6851(8) 0.3668(10) 0.1010(7) 0.0690 1.0000 Uani . . . . . . . C29 C 0.6982(8) 0.4833(12) 0.0966(7) 0.0782 1.0000 Uani . . . . . . . C30 C 0.6024(8) 0.5743(9) 0.1308(7) 0.0625 1.0000 Uani . . . . . . . C31 C 0.6086(10) 0.6949(11) 0.1242(8) 0.0802 1.0000 Uani . . . . . . . C32 C 0.5111(11) 0.7737(10) 0.1590(8) 0.0816 1.0000 Uani . . . . . . . C33 C 0.4022(9) 0.7323(8) 0.1997(7) 0.0646 1.0000 Uani . . . . . . . C34 C 0.4907(7) 0.5419(7) 0.1728(6) 0.0486 1.0000 Uani . . . . . . . H121 H 0.3355 0.4425 0.4567 0.054(6) 1.0000 Uiso R . . . . . . H131 H 0.2776 0.4886 0.6400 0.063(6) 1.0000 Uiso R . . . . . . H141 H 0.1264 0.6337 0.7167 0.055(6) 1.0000 Uiso R . . . . . . H161 H -0.0306 0.7892 0.6932 0.055(6) 1.0000 Uiso R . . . . . . H171 H -0.1183 0.8741 0.5812 0.061(6) 1.0000 Uiso R . . . . . . H191 H -0.1345 0.8848 0.3866 0.067(6) 1.0000 Uiso R . . . . . . H201 H -0.0631 0.8180 0.2084 0.073(6) 1.0000 Uiso R . . . . . . H211 H 0.0941 0.6740 0.1534 0.061(6) 1.0000 Uiso R . . . . . . H241 H 0.2786 0.2537 0.2559 0.065(6) 1.0000 Uiso R . . . . . . H251 H 0.4268 0.0990 0.1960 0.083(6) 1.0000 Uiso R . . . . . . H261 H 0.6135 0.1497 0.1289 0.085(6) 1.0000 Uiso R . . . . . . H281 H 0.7495 0.3096 0.0773 0.074(6) 1.0000 Uiso R . . . . . . H291 H 0.7733 0.5073 0.0702 0.081(6) 1.0000 Uiso R . . . . . . H311 H 0.6801 0.7224 0.0958 0.079(6) 1.0000 Uiso R . . . . . . H321 H 0.5163 0.8555 0.1564 0.090(6) 1.0000 Uiso R . . . . . . H331 H 0.3361 0.7866 0.2233 0.070(6) 1.0000 Uiso 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 0.0437(2) 0.0379(2) 0.0648(3) 0.0272(2) 0.0117(2) 0.01012(17) Au2 0.0455(3) 0.0394(2) 0.0736(3) 0.0169(2) -0.0064(2) 0.00762(18) Br1 0.0550(5) 0.0832(6) 0.1005(7) 0.0611(6) 0.0302(5) 0.0239(4) Br2 0.0693(6) 0.0718(6) 0.1369(10) 0.0471(7) 0.0232(6) 0.0095(5) Cu1 0.0517(5) 0.0457(6) 0.0525(5) 0.0268(5) 0.0128(4) 0.0153(4) O1 0.083(5) 0.090(5) 0.106(6) 0.016(4) -0.026(4) 0.015(4) O2 0.095(5) 0.117(5) 0.083(5) 0.066(4) 0.036(4) 0.041(4) O3 0.081(4) 0.080(4) 0.104(5) 0.051(4) 0.044(4) 0.017(3) N1 0.064(5) 0.076(5) 0.092(6) 0.047(4) -0.013(4) 0.003(4) N2 0.114(7) 0.070(5) 0.131(8) 0.043(5) 0.007(6) 0.040(5) N3 0.027(3) 0.032(3) 0.030(3) 0.014(2) 0.006(2) 0.002(2) N11 0.060(4) 0.046(3) 0.049(4) 0.022(3) -0.001(3) 0.000(3) N12 0.055(4) 0.044(3) 0.051(4) 0.027(3) 0.006(3) 0.013(3) N13 0.042(3) 0.041(3) 0.060(4) 0.021(3) 0.008(3) 0.009(3) N14 0.047(3) 0.042(3) 0.044(3) 0.021(3) 0.005(3) 0.012(2) C1 0.049(4) 0.043(4) 0.082(6) 0.034(4) 0.009(4) 0.006(3) C2 0.064(5) 0.055(5) 0.092(7) 0.031(5) 0.000(5) 0.015(4) C11 0.039(3) 0.034(3) 0.048(4) 0.016(3) 0.003(3) 0.001(3) C12 0.054(4) 0.054(4) 0.060(5) 0.027(4) 0.003(4) 0.020(4) C13 0.071(5) 0.064(5) 0.053(5) 0.030(4) 0.004(4) 0.017(4) C14 0.068(5) 0.056(5) 0.043(4) 0.024(4) 0.003(4) 0.002(4) C15 0.053(4) 0.041(4) 0.042(4) 0.019(3) 0.004(3) -0.002(3) C16 0.061(5) 0.057(5) 0.048(5) 0.018(4) 0.014(4) 0.012(4) C17 0.054(5) 0.059(5) 0.069(6) 0.022(4) 0.019(4) 0.020(4) C18 0.047(4) 0.044(4) 0.064(5) 0.027(4) 0.010(4) 0.010(3) C19 0.063(5) 0.057(5) 0.083(6) 0.035(5) 0.014(5) 0.023(4) C20 0.070(6) 0.081(6) 0.082(7) 0.060(5) 0.005(5) 0.026(5) C21 0.075(6) 0.065(5) 0.053(5) 0.035(4) 0.010(4) 0.020(4) C22 0.046(4) 0.034(3) 0.054(4) 0.024(3) 0.007(3) 0.006(3) C23 0.041(4) 0.055(4) 0.047(4) 0.020(3) 0.004(3) 0.003(3) C24 0.054(5) 0.052(5) 0.087(6) 0.035(4) 0.014(4) 0.015(4) C25 0.063(6) 0.054(5) 0.123(8) 0.038(5) 0.010(5) 0.015(4) C26 0.063(6) 0.071(6) 0.107(8) 0.035(5) 0.018(5) 0.033(5) C27 0.041(4) 0.077(6) 0.046(5) 0.019(4) 0.001(3) 0.010(4) C28 0.045(5) 0.104(7) 0.056(5) 0.031(5) 0.005(4) 0.016(5) C29 0.042(5) 0.131(9) 0.053(6) 0.031(6) 0.012(4) -0.003(5) C30 0.059(5) 0.078(6) 0.048(5) 0.029(4) -0.003(4) -0.028(4) C31 0.066(6) 0.114(9) 0.071(7) 0.055(6) -0.003(5) -0.024(6) C32 0.101(8) 0.075(6) 0.074(7) 0.044(5) -0.015(6) -0.032(6) C33 0.081(6) 0.049(5) 0.067(6) 0.032(4) -0.010(5) -0.007(4) C34 0.046(4) 0.057(4) 0.041(4) 0.022(3) -0.004(3) -0.007(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956 12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 2_555 Au1 . C1 2_555 90.4(2) yes Br1 2_555 Au1 . Br1 . 179.995 yes C1 2_555 Au1 . Br1 . 89.6(2) yes Br1 2_555 Au1 . C1 . 89.6(2) yes C1 2_555 Au1 . C1 . 179.994 yes Br1 . Au1 . C1 . 90.4(2) yes Br2 2_676 Au2 . C2 2_676 87.9(3) yes Br2 2_676 Au2 . Br2 . 179.995 yes C2 2_676 Au2 . Br2 . 92.1(3) yes Br2 2_676 Au2 . C2 . 92.1(3) yes C2 2_676 Au2 . C2 . 179.994 yes Br2 . Au2 . C2 . 87.9(3) yes O2 . Cu1 . O3 . 51.7(2) yes O2 . Cu1 . N11 . 140.2(2) yes O3 . Cu1 . N11 . 89.5(2) yes O2 . Cu1 . N12 . 88.4(2) yes O3 . Cu1 . N12 . 88.5(2) yes N11 . Cu1 . N12 . 100.4(2) yes O2 . Cu1 . N13 . 89.3(2) yes O3 . Cu1 . N13 . 90.4(2) yes N11 . Cu1 . N13 . 81.6(2) yes N12 . Cu1 . N13 . 177.7(2) yes O2 . Cu1 . N14 . 93.2(2) yes O3 . Cu1 . N14 . 143.8(2) yes N11 . Cu1 . N14 . 126.4(2) yes N12 . Cu1 . N14 . 81.2(2) yes N13 . Cu1 . N14 . 98.6(2) yes Cu1 . O2 . N3 . 93.3(4) yes Cu1 . O3 . N3 . 97.7(4) yes O3 . N3 . O1 . 121.8(7) yes O3 . N3 . O2 . 116.4(7) yes O1 . N3 . O2 . 121.7(7) yes Cu1 . N11 . C33 . 132.4(6) yes Cu1 . N11 . C34 . 110.6(5) yes C33 . N11 . C34 . 117.0(7) yes Cu1 . N12 . C21 . 127.5(5) yes Cu1 . N12 . C22 . 114.4(4) yes C21 . N12 . C22 . 118.0(6) yes Cu1 . N13 . C23 . 113.7(4) yes Cu1 . N13 . C24 . 127.4(5) yes C23 . N13 . C24 . 118.8(6) yes Cu1 . N14 . C11 . 111.1(4) yes Cu1 . N14 . C12 . 130.9(5) yes C11 . N14 . C12 . 118.0(6) yes Au1 . C1 . N1 . 179.4(7) yes Au2 . C2 . N2 . 178.5(9) yes N14 . C11 . C15 . 123.1(6) yes N14 . C11 . C22 . 116.8(6) yes C15 . C11 . C22 . 120.1(6) yes N14 . C12 . C13 . 122.6(6) yes N14 . C12 . H121 . 117.8 no C13 . C12 . H121 . 119.7 no C12 . C13 . C14 . 118.9(7) yes C12 . C13 . H131 . 120.1 no C14 . C13 . H131 . 121.0 no C13 . C14 . C15 . 120.2(7) yes C13 . C14 . H141 . 119.6 no C15 . C14 . H141 . 120.2 no C14 . C15 . C11 . 117.2(6) yes C14 . C15 . C16 . 124.3(7) yes C11 . C15 . C16 . 118.6(7) yes C15 . C16 . C17 . 120.8(7) yes C15 . C16 . H161 . 119.3 no C17 . C16 . H161 . 119.9 no C16 . C17 . C18 . 122.2(7) yes C16 . C17 . H171 . 119.4 no C18 . C17 . H171 . 118.4 no C17 . C18 . C19 . 125.8(7) yes C17 . C18 . C22 . 118.1(7) yes C19 . C18 . C22 . 116.0(7) yes C18 . C19 . C20 . 120.7(7) yes C18 . C19 . H191 . 119.6 no C20 . C19 . H191 . 119.7 no C19 . C20 . C21 . 119.5(7) yes C19 . C20 . H201 . 120.4 no C21 . C20 . H201 . 120.1 no C20 . C21 . N12 . 122.4(7) yes C20 . C21 . H211 . 119.7 no N12 . C21 . H211 . 117.9 no C11 . C22 . C18 . 120.2(6) yes C11 . C22 . N12 . 116.4(6) yes C18 . C22 . N12 . 123.3(6) yes N13 . C23 . C27 . 121.1(7) yes N13 . C23 . C34 . 117.7(6) yes C27 . C23 . C34 . 121.2(7) yes N13 . C24 . C25 . 123.3(8) yes N13 . C24 . H241 . 117.7 no C25 . C24 . H241 . 119.0 no C24 . C25 . C26 . 118.4(8) yes C24 . C25 . H251 . 120.4 no C26 . C25 . H251 . 121.2 no C25 . C26 . C27 . 120.6(8) yes C25 . C26 . H261 . 119.8 no C27 . C26 . H261 . 119.6 no C23 . C27 . C26 . 117.9(7) yes C23 . C27 . C28 . 118.6(8) yes C26 . C27 . C28 . 123.5(8) yes C27 . C28 . C29 . 120.0(8) yes C27 . C28 . H281 . 119.8 no C29 . C28 . H281 . 120.2 no C28 . C29 . C30 . 122.8(8) yes C28 . C29 . H291 . 119.1 no C30 . C29 . H291 . 118.2 no C29 . C30 . C31 . 125.3(8) yes C29 . C30 . C34 . 119.3(8) yes C31 . C30 . C34 . 115.4(9) yes C30 . C31 . C32 . 120.2(8) yes C30 . C31 . H311 . 120.0 no C32 . C31 . H311 . 119.7 no C31 . C32 . C33 . 120.2(9) yes C31 . C32 . H321 . 120.2 no C33 . C32 . H321 . 119.6 no C32 . C33 . N11 . 121.6(9) yes C32 . C33 . H331 . 119.7 no N11 . C33 . H331 . 118.7 no C23 . C34 . C30 . 118.2(7) yes C23 . C34 . N11 . 116.3(6) yes C30 . C34 . N11 . 125.5(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 . Br1 2_555 2.4201(7) yes Au1 . C1 2_555 2.013(9) yes Au1 . Br1 . 2.4201(7) yes Au1 . C1 . 2.013(9) yes Au2 . Br2 2_676 2.4207(10) yes Au2 . C2 2_676 1.998(8) yes Au2 . Br2 . 2.4207(10) yes Au2 . C2 . 1.998(8) yes Cu1 . O2 . 2.416(7) yes Cu1 . O3 . 2.302(7) yes Cu1 . N11 . 2.102(6) yes Cu1 . N12 . 1.980(5) yes Cu1 . N13 . 1.975(5) yes Cu1 . N14 . 2.067(5) yes O1 . N3 . 1.189(7) yes O2 . N3 . 1.189(7) yes O3 . N3 . 1.235(7) yes N1 . C1 . 1.124(9) yes N2 . C2 . 1.124(10) yes N11 . C33 . 1.323(9) yes N11 . C34 . 1.354(9) yes N12 . C21 . 1.339(9) yes N12 . C22 . 1.348(8) yes N13 . C23 . 1.361(8) yes N13 . C24 . 1.319(9) yes N14 . C11 . 1.354(7) yes N14 . C12 . 1.327(8) yes C11 . C15 . 1.397(9) yes C11 . C22 . 1.424(9) yes C12 . C13 . 1.409(10) yes C12 . H121 . 0.927 no C13 . C14 . 1.354(10) yes C13 . H131 . 0.930 no C14 . C15 . 1.402(10) yes C14 . H141 . 0.933 no C15 . C16 . 1.445(9) yes C16 . C17 . 1.325(10) yes C16 . H161 . 0.938 no C17 . C18 . 1.433(10) yes C17 . H171 . 0.938 no C18 . C19 . 1.402(10) yes C18 . C22 . 1.400(9) yes C19 . C20 . 1.355(11) yes C19 . H191 . 0.937 no C20 . C21 . 1.374(10) yes C20 . H201 . 0.933 no C21 . H211 . 0.935 no C23 . C27 . 1.404(10) yes C23 . C34 . 1.432(10) yes C24 . C25 . 1.388(10) yes C24 . H241 . 0.930 no C25 . C26 . 1.354(12) yes C25 . H251 . 0.937 no C26 . C27 . 1.390(12) yes C26 . H261 . 0.932 no C27 . C28 . 1.434(11) yes C28 . C29 . 1.330(13) yes C28 . H281 . 0.933 no C29 . C30 . 1.428(13) yes C29 . H291 . 0.937 no C30 . C31 . 1.389(13) yes C30 . C34 . 1.398(10) yes C31 . C32 . 1.360(13) yes C31 . H311 . 0.937 no C32 . C33 . 1.405(12) yes C32 . H321 . 0.930 no C33 . H331 . 0.928 no _journal_paper_doi 10.1021/ic101357y