#------------------------------------------------------------------------------ #$Date: 2011-02-11 12:49:58 +0200 (Fri, 11 Feb 2011) $ #$Revision: 10343 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4316834.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_4316834 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 'C34 H22 Au2 Br4 N10 Ni1' _chemical_formula_sum 'C34 H22 Au2 Br4 N10 Ni' _chemical_formula_weight 1342.88 _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 118.012(2) _cell_angle_beta 97.324(3) _cell_angle_gamma 92.434(2) _cell_formula_units_Z 2 _cell_length_a 12.556(4) _cell_length_b 13.072(2) _cell_length_c 13.472(2) _cell_measurement_reflns_used 9909 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.331 _cell_measurement_theta_min 1.737 _cell_volume 1922.9(7) _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 0.996 _diffrn_measured_fraction_theta_max 0.917 _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 0.035 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 22191 _diffrn_reflns_theta_full 25.781 _diffrn_reflns_theta_max 28.331 _diffrn_reflns_theta_min 1.737 _exptl_absorpt_coefficient_mu 12.291 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4379 _exptl_absorpt_correction_type Multi-scan _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.319 _exptl_crystal_description block _exptl_crystal_F_000 1244 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.27 _refine_diff_density_max 1.83 _refine_diff_density_min -1.93 _refine_ls_extinction_coef 3.3(17) _refine_ls_extinction_method 'Larson (1970), Equation 22' _refine_ls_goodness_of_fit_ref 1.0283 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 5723 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.0016105 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F) + ( 0.00P)^2^ + 0.10P] ,where P=(max(Fo,0) + 2Fc)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0726 _refine_ls_wR_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.0482 _reflns_limit_h_max 15 _reflns_limit_h_min -16 _reflns_limit_k_max 15 _reflns_limit_k_min -17 _reflns_limit_l_max 17 _reflns_limit_l_min 0 _reflns_number_gt 5903 _reflns_number_total 8793 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 3.61 _oxford_diffrn_Wilson_scale 675.58 _oxford_refine_ls_r_factor_ref 0.0359 _oxford_refine_ls_scale 0.05939(9) _oxford_reflns_number_all 8793 _oxford_reflns_threshold_expression_ref I>2.5\s(I) _[local]_cod_data_source_file ic101357y_si_001_6.cif _[local]_cod_data_source_block NiTerpy _[local]_cod_chemical_formula_sum_orig 'C34 H22 Au2 Br4 N10 Ni1' _cod_original_cell_volume 1922.9(8) _cod_database_code 4316834 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 0.5000 0.5000 0.5000 0.0437 1.0000 Uani DS . . . . . . Au2 Au 0.5000 0.0000 0.5000 0.0477 1.0000 Uani DS . . . . . . Au3 Au -0.09519(3) -0.16380(3) 0.34085(3) 0.0509 1.0000 Uani D . . . . . . Br1 Br 0.32074(9) 0.41353(11) 0.48355(10) 0.0691 1.0000 Uani . . . . . . . Br2 Br 0.44086(11) 0.16911(10) 0.48955(9) 0.0723 1.0000 Uani . . . . . . . Br3 Br -0.01712(13) -0.34190(11) 0.23314(13) 0.0922 1.0000 Uani . . . . . . . Br4 Br -0.16451(15) 0.01635(14) 0.45326(15) 0.1123 1.0000 Uani . . . . . . . Ni1 Ni 0.76292(8) 0.27358(8) 0.07282(8) 0.0319 1.0000 Uani . . . . . . . N1 N 0.4415(8) 0.4482(8) 0.2481(7) 0.0699 1.0000 Uani D . . . . . . N2 N 0.4484(11) 0.0908(10) 0.7434(7) 0.0968 1.0000 Uani D . . . . . . N3 N -0.0898(9) -0.0946(10) 0.1626(9) 0.095(3) 1.0000 Uiso D . . . . . . N4 N -0.1214(9) -0.2412(9) 0.5187(9) 0.088(3) 1.0000 Uiso D . . . . . . N11 N 0.9288(6) 0.3392(6) 0.1233(6) 0.0420 1.0000 Uani . . . . . . . N12 N 0.7966(5) 0.2849(6) 0.2267(5) 0.0368 1.0000 Uani . . . . . . . N13 N 0.6138(5) 0.2093(6) 0.0901(6) 0.0401 1.0000 Uani . . . . . . . N14 N 0.7089(5) 0.4375(6) 0.1112(5) 0.0364 1.0000 Uani . . . . . . . N15 N 0.7345(5) 0.2631(5) -0.0806(5) 0.0330 1.0000 Uani . . . . . . . N16 N 0.8048(5) 0.1058(5) -0.0347(5) 0.0360 1.0000 Uani . . . . . . . C1 C 0.4628(8) 0.4649(8) 0.3328(6) 0.0529 1.0000 Uani D . . . . . . C2 C 0.4647(9) 0.0621(9) 0.6619(6) 0.0657 1.0000 Uani D . . . . . . C3 C -0.0853(10) -0.1150(10) 0.2182(8) 0.070(3) 1.0000 Uiso D . . . . . . C4 C -0.1116(7) -0.2100(7) 0.4659(6) 0.044(2) 1.0000 Uiso D . . . . . . C11 C 0.9922(8) 0.3583(8) 0.0603(9) 0.0554 1.0000 Uani . . . . . . . C12 C 1.1029(9) 0.3936(9) 0.1007(12) 0.0758 1.0000 Uani . . . . . . . C13 C 1.1452(8) 0.4125(10) 0.2043(13) 0.0788 1.0000 Uani . . . . . . . C14 C 1.0804(8) 0.3980(8) 0.2710(10) 0.0646 1.0000 Uani . . . . . . . C15 C 0.9707(7) 0.3589(7) 0.2284(8) 0.0467 1.0000 Uani . . . . . . . C16 C 0.8948(7) 0.3281(7) 0.2869(7) 0.0444 1.0000 Uani . . . . . . . C17 C 0.9171(10) 0.3375(9) 0.3971(8) 0.0673 1.0000 Uani . . . . . . . C18 C 0.8383(12) 0.2981(11) 0.4364(9) 0.0819 1.0000 Uani . . . . . . . C19 C 0.7387(10) 0.2530(10) 0.3735(8) 0.0670 1.0000 Uani . . . . . . . C20 C 0.7194(8) 0.2494(7) 0.2668(7) 0.0469 1.0000 Uani . . . . . . . C21 C 0.6130(7) 0.2053(7) 0.1875(7) 0.0430 1.0000 Uani . . . . . . . C22 C 0.5222(9) 0.1662(9) 0.2114(9) 0.0620 1.0000 Uani . . . . . . . C23 C 0.4292(10) 0.1309(11) 0.1345(12) 0.0825 1.0000 Uani . . . . . . . C24 C 0.4273(9) 0.1349(10) 0.0350(11) 0.0736 1.0000 Uani . . . . . . . C25 C 0.5221(7) 0.1724(8) 0.0142(8) 0.0521 1.0000 Uani . . . . . . . C31 C 0.6973(7) 0.5225(8) 0.2120(8) 0.0507 1.0000 Uani . . . . . . . C32 C 0.6602(9) 0.6267(8) 0.2281(9) 0.0626 1.0000 Uani . . . . . . . C33 C 0.6312(9) 0.6405(8) 0.1320(10) 0.0631 1.0000 Uani . . . . . . . C34 C 0.6423(8) 0.5542(8) 0.0293(9) 0.0530 1.0000 Uani . . . . . . . C35 C 0.6808(6) 0.4536(7) 0.0196(7) 0.0378 1.0000 Uani . . . . . . . C36 C 0.6955(7) 0.3537(7) -0.0898(7) 0.0390 1.0000 Uani . . . . . . . C37 C 0.6766(8) 0.3504(9) -0.1957(8) 0.0557 1.0000 Uani . . . . . . . C38 C 0.7009(9) 0.2541(9) -0.2882(7) 0.0632 1.0000 Uani . . . . . . . C39 C 0.7400(8) 0.1587(9) -0.2793(7) 0.0547 1.0000 Uani . . . . . . . C40 C 0.7548(6) 0.1687(7) -0.1707(7) 0.0386 1.0000 Uani . . . . . . . C41 C 0.7937(7) 0.0780(7) -0.1461(7) 0.0404 1.0000 Uani . . . . . . . C42 C 0.8169(8) -0.0288(8) -0.2288(8) 0.0526 1.0000 Uani . . . . . . . C43 C 0.8550(9) -0.1061(9) -0.1970(9) 0.0629 1.0000 Uani . . . . . . . C44 C 0.8692(8) -0.0794(8) -0.0835(9) 0.0598 1.0000 Uani . . . . . . . C45 C 0.8419(7) 0.0273(8) -0.0064(8) 0.0455 1.0000 Uani . . . . . . . H111 H 0.9617 0.3457 -0.0122 0.061(6) 1.0000 Uiso R . . . . . . H121 H 1.1472 0.4045 0.0551 0.080(6) 1.0000 Uiso R . . . . . . H131 H 1.2185 0.4371 0.2318 0.085(6) 1.0000 Uiso R . . . . . . H141 H 1.1087 0.4132 0.3444 0.072(6) 1.0000 Uiso R . . . . . . H171 H 0.9856 0.3694 0.4407 0.070(6) 1.0000 Uiso R . . . . . . H181 H 0.8540 0.3019 0.5077 0.088(6) 1.0000 Uiso R . . . . . . H191 H 0.6844 0.2259 0.4001 0.075(6) 1.0000 Uiso R . . . . . . H221 H 0.5246 0.1626 0.2789 0.067(6) 1.0000 Uiso R . . . . . . H231 H 0.3664 0.1039 0.1496 0.087(6) 1.0000 Uiso R . . . . . . H241 H 0.3645 0.1121 -0.0185 0.078(6) 1.0000 Uiso R . . . . . . H251 H 0.5231 0.1739 -0.0539 0.056(6) 1.0000 Uiso R . . . . . . H311 H 0.7163 0.5123 0.2756 0.051(6) 1.0000 Uiso R . . . . . . H321 H 0.6537 0.6849 0.3002 0.065(6) 1.0000 Uiso R . . . . . . H331 H 0.6048 0.7087 0.1400 0.069(6) 1.0000 Uiso R . . . . . . H341 H 0.6240 0.5625 -0.0357 0.054(6) 1.0000 Uiso R . . . . . . H371 H 0.6486 0.4125 -0.2026 0.056(6) 1.0000 Uiso R . . . . . . H381 H 0.6900 0.2513 -0.3592 0.063(6) 1.0000 Uiso R . . . . . . H391 H 0.7554 0.0927 -0.3429 0.058(6) 1.0000 Uiso R . . . . . . H421 H 0.8076 -0.0458 -0.3050 0.058(6) 1.0000 Uiso R . . . . . . H431 H 0.8716 -0.1779 -0.2516 0.068(6) 1.0000 Uiso R . . . . . . H441 H 0.8954 -0.1315 -0.0601 0.062(6) 1.0000 Uiso R . . . . . . H451 H 0.8511 0.0474 0.0706 0.045(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 0.0470(3) 0.0483(3) 0.0436(3) 0.0300(2) -0.0010(2) 0.0088(2) Au2 0.0635(3) 0.0483(3) 0.0299(2) 0.0169(2) 0.0080(2) 0.0135(2) Au3 0.0593(2) 0.0492(2) 0.0449(2) 0.02217(17) 0.01406(17) 0.00295(17) Br1 0.0546(6) 0.0978(9) 0.0672(7) 0.0544(7) -0.0050(5) -0.0059(6) Br2 0.1124(9) 0.0660(7) 0.0523(6) 0.0341(5) 0.0272(6) 0.0391(7) Br3 0.1203(11) 0.0626(7) 0.1027(10) 0.0367(7) 0.0550(9) 0.0293(7) Br4 0.1381(14) 0.0958(11) 0.1032(12) 0.0404(9) 0.0442(10) 0.0355(10) Ni1 0.0347(5) 0.0349(5) 0.0278(5) 0.0170(4) 0.0030(4) 0.0030(4) N1 0.082(7) 0.082(7) 0.052(5) 0.041(5) -0.004(5) 0.008(5) N2 0.167(12) 0.098(8) 0.042(5) 0.038(5) 0.044(6) 0.054(8) N11 0.040(4) 0.037(4) 0.043(4) 0.014(3) 0.005(3) 0.007(3) N12 0.044(4) 0.036(4) 0.031(3) 0.018(3) 0.002(3) 0.006(3) N13 0.036(4) 0.046(4) 0.042(4) 0.023(3) 0.008(3) 0.004(3) N14 0.038(4) 0.034(4) 0.037(4) 0.016(3) 0.010(3) 0.004(3) N15 0.037(4) 0.037(4) 0.029(3) 0.018(3) 0.009(3) 0.003(3) N16 0.038(4) 0.032(3) 0.037(4) 0.016(3) 0.005(3) 0.004(3) C1 0.053(6) 0.058(6) 0.056(6) 0.036(5) -0.003(5) 0.011(5) C2 0.091(8) 0.058(6) 0.047(6) 0.026(5) 0.003(6) 0.022(6) C11 0.053(6) 0.043(5) 0.063(6) 0.019(5) 0.016(5) 0.004(4) C12 0.057(7) 0.057(7) 0.107(10) 0.034(7) 0.019(7) -0.005(5) C13 0.029(5) 0.067(7) 0.116(11) 0.029(7) -0.003(6) -0.007(5) C14 0.048(6) 0.045(6) 0.083(8) 0.021(5) -0.012(6) 0.012(5) C15 0.047(5) 0.025(4) 0.059(6) 0.017(4) -0.008(4) 0.004(4) C16 0.059(6) 0.039(5) 0.030(4) 0.016(4) -0.006(4) 0.006(4) C17 0.084(8) 0.062(6) 0.044(6) 0.026(5) -0.030(5) 0.000(6) C18 0.132(12) 0.079(8) 0.048(6) 0.044(6) -0.001(7) 0.016(8) C19 0.093(9) 0.079(8) 0.044(5) 0.043(6) 0.007(6) 0.005(6) C20 0.070(6) 0.040(5) 0.033(4) 0.019(4) 0.011(4) 0.010(4) C21 0.056(5) 0.036(4) 0.043(5) 0.023(4) 0.013(4) 0.006(4) C22 0.071(7) 0.067(7) 0.064(6) 0.042(6) 0.023(6) 0.002(6) C23 0.071(8) 0.085(9) 0.102(10) 0.051(8) 0.026(7) -0.010(7) C24 0.046(6) 0.082(8) 0.096(9) 0.049(7) 0.001(6) -0.012(6) C25 0.051(6) 0.055(6) 0.049(5) 0.026(5) -0.002(4) 0.001(5) C31 0.051(6) 0.056(6) 0.046(5) 0.023(4) 0.014(4) 0.009(4) C32 0.075(7) 0.040(5) 0.065(7) 0.014(5) 0.031(6) 0.018(5) C33 0.081(8) 0.042(5) 0.077(7) 0.032(5) 0.028(6) 0.030(5) C34 0.052(6) 0.051(6) 0.067(6) 0.037(5) 0.009(5) 0.018(4) C35 0.038(4) 0.045(5) 0.038(4) 0.026(4) 0.009(3) 0.004(4) C36 0.041(5) 0.045(5) 0.034(4) 0.021(4) 0.006(3) 0.003(4) C37 0.067(6) 0.061(6) 0.055(6) 0.045(5) 0.000(5) 0.003(5) C38 0.096(8) 0.073(7) 0.021(4) 0.024(5) 0.010(5) -0.001(6) C39 0.073(7) 0.062(6) 0.030(4) 0.021(4) 0.016(4) 0.007(5) C40 0.036(4) 0.042(5) 0.040(4) 0.021(4) 0.008(3) 0.000(4) C41 0.040(5) 0.040(5) 0.036(4) 0.015(4) 0.009(4) 0.000(4) C42 0.063(6) 0.043(5) 0.043(5) 0.012(4) 0.014(4) 0.013(5) C43 0.068(7) 0.045(6) 0.062(7) 0.014(5) 0.011(5) 0.019(5) C44 0.063(6) 0.041(5) 0.071(7) 0.025(5) 0.002(5) 0.016(5) C45 0.044(5) 0.045(5) 0.044(5) 0.020(4) 0.000(4) 0.004(4) 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' Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421 1.0341 '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' 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_666 Au1 . C1 2_666 88.9(3) yes Br1 2_666 Au1 . Br1 . 179.995 yes C1 2_666 Au1 . Br1 . 91.1(3) yes Br1 2_666 Au1 . C1 . 91.1(3) yes C1 2_666 Au1 . C1 . 179.994 yes Br1 . Au1 . C1 . 88.9(3) yes Br2 2_656 Au2 . C2 2_656 91.5(3) yes Br2 2_656 Au2 . Br2 . 179.995 yes C2 2_656 Au2 . Br2 . 88.5(3) yes Br2 2_656 Au2 . C2 . 88.5(3) yes C2 2_656 Au2 . C2 . 179.994 yes Br2 . Au2 . C2 . 91.5(3) yes Br3 . Au3 . Br4 . 177.32(6) yes Br3 . Au3 . C3 . 91.4(3) yes Br4 . Au3 . C3 . 89.2(3) yes Br3 . Au3 . C4 . 90.6(2) yes Br4 . Au3 . C4 . 88.9(2) yes C3 . Au3 . C4 . 177.5(4) yes Au1 . Br1 . Br2 . 88.31(4) yes Au2 . Br2 . Br1 . 172.74(5) yes N11 . Ni1 . N12 . 77.4(3) yes N11 . Ni1 . N13 . 155.3(3) yes N12 . Ni1 . N13 . 77.9(3) yes N11 . Ni1 . N14 . 94.6(3) yes N12 . Ni1 . N14 . 102.3(3) yes N13 . Ni1 . N14 . 92.0(3) yes N11 . Ni1 . N15 . 100.7(3) yes N12 . Ni1 . N15 . 178.1(3) yes N13 . Ni1 . N15 . 103.9(3) yes N14 . Ni1 . N15 . 78.2(3) yes N11 . Ni1 . N16 . 89.7(3) yes N12 . Ni1 . N16 . 102.2(3) yes N13 . Ni1 . N16 . 94.2(3) yes N14 . Ni1 . N16 . 155.4(3) yes N15 . Ni1 . N16 . 77.3(3) yes Ni1 . N11 . C11 . 126.2(6) yes Ni1 . N11 . C15 . 114.1(6) yes C11 . N11 . C15 . 119.6(8) yes Ni1 . N12 . C16 . 119.3(6) yes Ni1 . N12 . C20 . 119.2(6) yes C16 . N12 . C20 . 121.5(7) yes Ni1 . N13 . C21 . 115.3(6) yes Ni1 . N13 . C25 . 126.6(6) yes C21 . N13 . C25 . 118.1(7) yes Ni1 . N14 . C31 . 127.9(6) yes Ni1 . N14 . C35 . 114.7(5) yes C31 . N14 . C35 . 117.4(7) yes Ni1 . N15 . C36 . 118.7(5) yes Ni1 . N15 . C40 . 119.7(5) yes C36 . N15 . C40 . 121.6(7) yes Ni1 . N16 . C41 . 114.2(5) yes Ni1 . N16 . C45 . 128.6(6) yes C41 . N16 . C45 . 117.2(7) yes Au1 . C1 . N1 . 178.1(10) yes Au2 . C2 . N2 . 177.9(11) yes Au3 . C3 . N3 . 173.1(15) yes Au3 . C4 . N4 . 173.6(10) yes N11 . C11 . C12 . 120.5(10) yes N11 . C11 . H111 . 118.8 no C12 . C11 . H111 . 120.7 no C11 . C12 . C13 . 120.3(11) yes C11 . C12 . H121 . 120.0 no C13 . C12 . H121 . 119.8 no C12 . C13 . C14 . 119.6(10) yes C12 . C13 . H131 . 120.4 no C14 . C13 . H131 . 120.0 no C13 . C14 . C15 . 119.7(11) yes C13 . C14 . H141 . 120.4 no C15 . C14 . H141 . 119.9 no C14 . C15 . N11 . 120.2(10) yes C14 . C15 . C16 . 124.9(9) yes N11 . C15 . C16 . 114.7(7) yes C15 . C16 . N12 . 114.3(7) yes C15 . C16 . C17 . 126.9(9) yes N12 . C16 . C17 . 118.7(9) yes C16 . C17 . C18 . 119.4(10) yes C16 . C17 . H171 . 119.1 no C18 . C17 . H171 . 121.5 no C17 . C18 . C19 . 121.3(10) yes C17 . C18 . H181 . 119.2 no C19 . C18 . H181 . 119.5 no C18 . C19 . C20 . 117.2(10) yes C18 . C19 . H191 . 121.6 no C20 . C19 . H191 . 121.2 no C19 . C20 . N12 . 121.8(9) yes C19 . C20 . C21 . 124.3(9) yes N12 . C20 . C21 . 113.8(7) yes C20 . C21 . N13 . 113.8(7) yes C20 . C21 . C22 . 124.1(8) yes N13 . C21 . C22 . 122.1(9) yes C21 . C22 . C23 . 119.2(10) yes C21 . C22 . H221 . 120.1 no C23 . C22 . H221 . 120.7 no C22 . C23 . C24 . 120.0(10) yes C22 . C23 . H231 . 120.2 no C24 . C23 . H231 . 119.8 no C23 . C24 . C25 . 118.3(11) yes C23 . C24 . H241 . 121.6 no C25 . C24 . H241 . 120.1 no C24 . C25 . N13 . 122.2(9) yes C24 . C25 . H251 . 119.7 no N13 . C25 . H251 . 118.1 no N14 . C31 . C32 . 123.5(9) yes N14 . C31 . H311 . 118.1 no C32 . C31 . H311 . 118.4 no C31 . C32 . C33 . 117.7(9) yes C31 . C32 . H321 . 121.2 no C33 . C32 . H321 . 121.0 no C32 . C33 . C34 . 119.0(9) yes C32 . C33 . H331 . 119.7 no C34 . C33 . H331 . 121.2 no C33 . C34 . C35 . 120.1(9) yes C33 . C34 . H341 . 120.0 no C35 . C34 . H341 . 119.8 no C34 . C35 . N14 . 122.1(8) yes C34 . C35 . C36 . 124.0(8) yes N14 . C35 . C36 . 113.9(7) yes C35 . C36 . N15 . 114.6(7) yes C35 . C36 . C37 . 125.0(8) yes N15 . C36 . C37 . 120.3(8) yes C36 . C37 . C38 . 117.9(9) yes C36 . C37 . H371 . 120.5 no C38 . C37 . H371 . 121.6 no C37 . C38 . C39 . 122.0(8) yes C37 . C38 . H381 . 118.9 no C39 . C38 . H381 . 119.1 no C38 . C39 . C40 . 116.2(8) yes C38 . C39 . H391 . 121.8 no C40 . C39 . H391 . 122.0 no C39 . C40 . N15 . 121.9(8) yes C39 . C40 . C41 . 123.5(8) yes N15 . C40 . C41 . 114.6(7) yes C40 . C41 . N16 . 114.3(7) yes C40 . C41 . C42 . 123.7(8) yes N16 . C41 . C42 . 122.0(8) yes C41 . C42 . C43 . 119.2(9) yes C41 . C42 . H421 . 120.0 no C43 . C42 . H421 . 120.8 no C42 . C43 . C44 . 120.2(9) yes C42 . C43 . H431 . 120.1 no C44 . C43 . H431 . 119.7 no C43 . C44 . C45 . 117.4(9) yes C43 . C44 . H441 . 121.4 no C45 . C44 . H441 . 121.3 no C44 . C45 . N16 . 124.0(9) yes C44 . C45 . H451 . 118.9 no N16 . C45 . H451 . 117.1 no 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_666 2.4113(13) yes Au1 . C1 2_666 2.060(7) yes Au1 . Br1 . 2.4113(13) yes Au1 . C1 . 2.060(7) yes Au2 . Br2 2_656 2.4213(11) yes Au2 . C2 2_656 2.056(7) yes Au2 . Br2 . 2.4213(11) yes Au2 . C2 . 2.056(7) yes Au3 . Br3 . 2.4228(13) yes Au3 . Br4 . 2.3993(16) yes Au3 . C3 . 2.047(8) yes Au3 . C4 . 2.069(7) yes Br1 . Br2 . 3.6208(17) yes Ni1 . N11 . 2.115(7) yes Ni1 . N12 . 1.995(6) yes Ni1 . N13 . 2.104(7) yes Ni1 . N14 . 2.119(6) yes Ni1 . N15 . 1.989(6) yes Ni1 . N16 . 2.119(6) yes N1 . C1 . 1.052(7) yes N2 . C2 . 1.032(7) yes N3 . C3 . 0.902(8) yes N4 . C4 . 0.989(8) yes N11 . C11 . 1.331(12) yes N11 . C15 . 1.344(11) yes N12 . C16 . 1.324(10) yes N12 . C20 . 1.334(11) yes N13 . C21 . 1.338(10) yes N13 . C25 . 1.339(10) yes N14 . C31 . 1.321(10) yes N14 . C35 . 1.353(10) yes N15 . C36 . 1.353(10) yes N15 . C40 . 1.326(10) yes N16 . C41 . 1.353(10) yes N16 . C45 . 1.334(10) yes C11 . C12 . 1.399(14) yes C11 . H111 . 0.936 no C12 . C13 . 1.330(17) yes C12 . H121 . 0.933 no C13 . C14 . 1.355(17) yes C13 . H131 . 0.930 no C14 . C15 . 1.397(13) yes C14 . H141 . 0.930 no C15 . C16 . 1.466(13) yes C16 . C17 . 1.420(13) yes C17 . C18 . 1.367(17) yes C17 . H171 . 0.933 no C18 . C19 . 1.352(16) yes C18 . H181 . 0.933 no C19 . C20 . 1.405(12) yes C19 . H191 . 0.938 no C20 . C21 . 1.500(13) yes C21 . C22 . 1.365(13) yes C22 . C23 . 1.359(15) yes C22 . H221 . 0.929 no C23 . C24 . 1.363(16) yes C23 . H231 . 0.933 no C24 . C25 . 1.379(14) yes C24 . H241 . 0.930 no C25 . H251 . 0.929 no C31 . C32 . 1.386(13) yes C31 . H311 . 0.932 no C32 . C33 . 1.395(15) yes C32 . H321 . 0.926 no C33 . C34 . 1.342(13) yes C33 . H331 . 0.929 no C34 . C35 . 1.374(12) yes C34 . H341 . 0.934 no C35 . C36 . 1.482(11) yes C36 . C37 . 1.395(11) yes C37 . C38 . 1.374(14) yes C37 . H371 . 0.937 no C38 . C39 . 1.409(14) yes C38 . H381 . 0.931 no C39 . C40 . 1.395(11) yes C39 . H391 . 0.937 no C40 . C41 . 1.460(12) yes C41 . C42 . 1.389(11) yes C42 . C43 . 1.353(14) yes C42 . H421 . 0.933 no C43 . C44 . 1.384(14) yes C43 . H431 . 0.934 no C44 . C45 . 1.383(12) yes C44 . H441 . 0.931 no C45 . H451 . 0.933 no