#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/68/4316833.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_4316833 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 'C40 H24 Au2 Br4 N10 Ni1' _chemical_formula_sum 'C40 H24 Au2 Br4 N10 Ni' _chemical_formula_weight 1416.96 _chemical_name_systematic ' ' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 92.483(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.188(2) _cell_length_b 22.743(4) _cell_length_c 16.691(3) _cell_measurement_reflns_used 8945 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.72 _cell_measurement_theta_min 2.33 _cell_volume 4243.0(13) _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 0.997 _diffrn_measured_fraction_theta_max 0.927 _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 0.077 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 36011 _diffrn_reflns_theta_full 26.619 _diffrn_reflns_theta_max 28.318 _diffrn_reflns_theta_min 1.791 _exptl_absorpt_coefficient_mu 11.147 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4100 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour amber _exptl_crystal_density_diffrn 2.218 _exptl_crystal_description needle _exptl_crystal_F_000 2640 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.54 _refine_diff_density_min -1.09 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9800 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 515 _refine_ls_number_reflns 4285 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1369 _refine_ls_R_factor_gt 0.0446 _refine_ls_shift/su_max 0.0007023 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F) + ( 0.02P)^2^ + 0.10P] ,where P=(max(Fo,0) + 2Fc)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1005 _refine_ls_wR_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.0471 _reflns_limit_h_max 14 _reflns_limit_h_min -14 _reflns_limit_k_max 29 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min 0 _reflns_number_gt 4558 _reflns_number_total 9797 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 3.24 _oxford_diffrn_Wilson_scale 1704.09 _oxford_refine_ls_r_factor_ref 0.0413 _oxford_refine_ls_scale 0.02886(5) _oxford_reflns_number_all 9764 _oxford_reflns_threshold_expression_ref I>2.5\s(I) _[local]_cod_data_source_file ic101357y_si_001_5.cif _[local]_cod_data_source_block NiPhen _[local]_cod_chemical_formula_sum_orig 'C40 H24 Au2 Br4 N10 Ni1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 4316833 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 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 0.88136(4) 0.34547(2) 0.09857(3) 0.0455 1.0000 Uani . . . . . . . Au2 Au 0.88741(5) 0.36878(2) 0.61451(3) 0.0546 1.0000 Uani . . . . . . . Br1 Br 0.92373(16) 0.32052(9) -0.03800(10) 0.0938 1.0000 Uani . . . . . . . Br2 Br 0.83096(12) 0.37444(7) 0.23314(8) 0.0633 1.0000 Uani . . . . . . . Br3 Br 0.93229(18) 0.39853(10) 0.48029(11) 0.1068 1.0000 Uani . . . . . . . Br4 Br 0.84676(17) 0.33946(10) 0.75002(11) 0.1057 1.0000 Uani . . . . . . . Ni1 Ni 0.61411(12) 0.67082(6) 0.14160(8) 0.0314 1.0000 Uani . . . . . . . N1 N 1.1076(10) 0.4256(6) 0.1073(8) 0.0814 1.0000 Uani . . . . . . . N2 N 0.6525(13) 0.2678(6) 0.0856(9) 0.0962 1.0000 Uani . . . . . . . N3 N 0.6725(16) 0.4528(6) 0.6123(12) 0.1369 1.0000 Uani . . . . . . . N4 N 1.1042(14) 0.2864(7) 0.6225(10) 0.1103 1.0000 Uani . . . . . . . N11 N 0.7522(7) 0.6078(4) 0.1564(5) 0.0342 1.0000 Uani . . . . . . . N12 N 0.6074(7) 0.6548(4) 0.2647(5) 0.0373 1.0000 Uani . . . . . . . N13 N 0.7332(8) 0.7413(4) 0.1579(5) 0.0360 1.0000 Uani . . . . . . . N14 N 0.4962(8) 0.7429(4) 0.1323(5) 0.0350 1.0000 Uani . . . . . . . N15 N 0.6181(7) 0.6672(4) 0.0161(5) 0.0352 1.0000 Uani . . . . . . . N16 N 0.4817(7) 0.6073(4) 0.1171(5) 0.0345 1.0000 Uani . . . . . . . C1 C 1.0283(11) 0.3965(6) 0.1078(8) 0.0583 1.0000 Uani . . . . . . . C2 C 0.7346(12) 0.2915(6) 0.0915(9) 0.0602 1.0000 Uani . . . . . . . C3 C 0.7460(14) 0.4250(7) 0.6126(10) 0.0731 1.0000 Uani . . . . . . . C4 C 1.0271(14) 0.3118(7) 0.6179(9) 0.0716 1.0000 Uani . . . . . . . C11 C 0.7644(9) 0.5881(5) 0.2322(7) 0.0363 1.0000 Uani . . . . . . . C12 C 0.8262(9) 0.5883(5) 0.1039(7) 0.0399 1.0000 Uani . . . . . . . C13 C 0.9193(10) 0.5474(5) 0.1229(8) 0.0532 1.0000 Uani . . . . . . . C14 C 0.9307(11) 0.5274(5) 0.1992(8) 0.0505 1.0000 Uani . . . . . . . C15 C 0.8530(11) 0.5476(5) 0.2571(8) 0.0511 1.0000 Uani . . . . . . . C16 C 0.8562(13) 0.5272(6) 0.3378(8) 0.0665 1.0000 Uani . . . . . . . C17 C 0.7817(14) 0.5500(7) 0.3908(9) 0.0765 1.0000 Uani . . . . . . . C18 C 0.6984(11) 0.5925(6) 0.3707(7) 0.0528 1.0000 Uani . . . . . . . C19 C 0.6223(13) 0.6203(7) 0.4226(8) 0.0752 1.0000 Uani . . . . . . . C20 C 0.5406(13) 0.6619(6) 0.3983(8) 0.0655 1.0000 Uani . . . . . . . C21 C 0.5375(10) 0.6785(5) 0.3193(7) 0.0482 1.0000 Uani . . . . . . . C22 C 0.6860(10) 0.6130(5) 0.2906(6) 0.0369 1.0000 Uani . . . . . . . C31 C 0.6797(9) 0.7951(4) 0.1506(6) 0.0295 1.0000 Uani . . . . . . . C32 C 0.8510(10) 0.7385(6) 0.1742(7) 0.0491 1.0000 Uani . . . . . . . C33 C 0.9200(11) 0.7901(7) 0.1840(8) 0.0638 1.0000 Uani . . . . . . . C34 C 0.8691(12) 0.8429(6) 0.1762(8) 0.0617 1.0000 Uani . . . . . . . C35 C 0.7420(11) 0.8482(5) 0.1592(7) 0.0459 1.0000 Uani . . . . . . . C36 C 0.6813(13) 0.9019(6) 0.1488(7) 0.0560 1.0000 Uani . . . . . . . C37 C 0.5591(13) 0.9033(5) 0.1326(7) 0.0537 1.0000 Uani . . . . . . . C38 C 0.4927(11) 0.8502(5) 0.1257(6) 0.0403 1.0000 Uani . . . . . . . C39 C 0.3699(11) 0.8480(6) 0.1091(7) 0.0520 1.0000 Uani . . . . . . . C40 C 0.3156(10) 0.7951(6) 0.1050(7) 0.0532 1.0000 Uani . . . . . . . C41 C 0.3783(10) 0.7421(5) 0.1170(7) 0.0447 1.0000 Uani . . . . . . . C42 C 0.5516(10) 0.7965(5) 0.1358(6) 0.0373 1.0000 Uani . . . . . . . C51 C 0.5432(9) 0.6272(5) -0.0176(6) 0.0317 1.0000 Uani . . . . . . . C52 C 0.6855(9) 0.6974(5) -0.0321(6) 0.0377 1.0000 Uani . . . . . . . C53 C 0.6795(11) 0.6891(6) -0.1157(7) 0.0528 1.0000 Uani . . . . . . . C54 C 0.6078(10) 0.6492(5) -0.1486(6) 0.0394 1.0000 Uani . . . . . . . C55 C 0.5327(10) 0.6160(5) -0.0997(7) 0.0410 1.0000 Uani . . . . . . . C56 C 0.4456(11) 0.5738(5) -0.1284(7) 0.0464 1.0000 Uani . . . . . . . C57 C 0.3776(11) 0.5443(6) -0.0786(8) 0.0540 1.0000 Uani . . . . . . . C58 C 0.3837(9) 0.5528(5) 0.0080(7) 0.0375 1.0000 Uani . . . . . . . C59 C 0.3131(10) 0.5244(5) 0.0601(8) 0.0541 1.0000 Uani . . . . . . . C60 C 0.3280(10) 0.5365(5) 0.1417(8) 0.0548 1.0000 Uani . . . . . . . C61 C 0.4127(10) 0.5785(5) 0.1673(7) 0.0499 1.0000 Uani . . . . . . . C62 C 0.4682(9) 0.5949(4) 0.0376(7) 0.0344 1.0000 Uani . . . . . . . H121 H 0.8167 0.6020 0.0514 0.035(7) 1.0000 Uiso R . . . . . . H131 H 0.9726 0.5355 0.0847 0.049(7) 1.0000 Uiso R . . . . . . H141 H 0.9888 0.4994 0.2130 0.051(7) 1.0000 Uiso R . . . . . . H161 H 0.9121 0.4987 0.3542 0.068(7) 1.0000 Uiso R . . . . . . H171 H 0.7857 0.5363 0.4434 0.079(7) 1.0000 Uiso R . . . . . . H191 H 0.6279 0.6098 0.4766 0.079(7) 1.0000 Uiso R . . . . . . H201 H 0.4886 0.6785 0.4338 0.061(7) 1.0000 Uiso R . . . . . . H211 H 0.4851 0.7080 0.3019 0.049(7) 1.0000 Uiso R . . . . . . H321 H 0.8882 0.7021 0.1791 0.047(7) 1.0000 Uiso R . . . . . . H331 H 1.0018 0.7871 0.1952 0.064(7) 1.0000 Uiso R . . . . . . H341 H 0.9151 0.8767 0.1826 0.064(7) 1.0000 Uiso R . . . . . . H361 H 0.7243 0.9369 0.1523 0.053(7) 1.0000 Uiso R . . . . . . H371 H 0.5187 0.9389 0.1258 0.048(7) 1.0000 Uiso R . . . . . . H391 H 0.3263 0.8824 0.1007 0.053(7) 1.0000 Uiso R . . . . . . H401 H 0.2338 0.7931 0.0937 0.052(7) 1.0000 Uiso R . . . . . . H411 H 0.3381 0.7063 0.1146 0.047(7) 1.0000 Uiso R . . . . . . H521 H 0.7381 0.7255 -0.0103 0.036(7) 1.0000 Uiso R . . . . . . H531 H 0.7270 0.7119 -0.1480 0.050(7) 1.0000 Uiso R . . . . . . H541 H 0.6062 0.6424 -0.2031 0.039(7) 1.0000 Uiso R . . . . . . H561 H 0.4374 0.5665 -0.1832 0.047(7) 1.0000 Uiso R . . . . . . H571 H 0.3223 0.5173 -0.0998 0.053(7) 1.0000 Uiso R . . . . . . H591 H 0.2569 0.4967 0.0419 0.055(7) 1.0000 Uiso R . . . . . . H601 H 0.2813 0.5174 0.1782 0.053(7) 1.0000 Uiso R . . . . . . H611 H 0.4206 0.5871 0.2218 0.046(7) 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 0.0372(3) 0.0472(3) 0.0528(3) 0.0068(2) 0.0093(2) -0.0056(2) Au2 0.0515(3) 0.0485(3) 0.0633(4) -0.0043(3) -0.0022(3) 0.0070(3) Br1 0.0915(12) 0.1217(15) 0.0707(11) -0.0293(10) 0.0333(9) -0.0485(11) Br2 0.0499(8) 0.0869(11) 0.0538(9) 0.0083(8) 0.0109(7) 0.0115(7) Br3 0.1041(14) 0.1354(18) 0.0794(13) 0.0346(12) -0.0136(11) -0.0283(13) Br4 0.1031(14) 0.1393(19) 0.0765(12) 0.0042(11) 0.0259(11) 0.0153(12) Ni1 0.0315(7) 0.0288(8) 0.0340(8) -0.0022(6) 0.0035(6) -0.0039(6) N1 0.057(8) 0.079(10) 0.110(11) -0.011(8) 0.028(8) -0.008(7) N2 0.078(10) 0.089(11) 0.121(13) -0.009(9) 0.007(9) -0.032(8) N3 0.122(15) 0.048(10) 0.24(2) -0.012(11) -0.026(14) 0.009(9) N4 0.099(12) 0.111(13) 0.120(14) 0.014(10) 0.007(10) 0.042(10) N11 0.031(5) 0.031(5) 0.040(6) -0.005(4) 0.007(4) 0.005(4) N12 0.033(5) 0.044(6) 0.035(5) -0.008(5) -0.003(4) -0.008(5) N13 0.037(5) 0.039(6) 0.032(5) -0.010(4) -0.005(4) -0.015(5) N14 0.037(5) 0.031(5) 0.037(5) 0.001(4) 0.002(4) 0.003(4) N15 0.032(5) 0.038(6) 0.036(5) 0.002(4) 0.005(4) -0.006(4) N16 0.039(5) 0.027(5) 0.038(6) 0.000(4) 0.010(4) -0.012(4) C1 0.046(8) 0.057(9) 0.074(10) -0.010(7) 0.028(7) -0.009(7) C2 0.051(9) 0.053(9) 0.076(10) -0.011(8) 0.004(8) -0.007(7) C3 0.066(10) 0.046(10) 0.107(13) 0.000(9) -0.001(9) 0.021(8) C4 0.061(10) 0.083(12) 0.070(11) 0.019(9) -0.004(8) 0.013(9) C11 0.033(6) 0.033(7) 0.043(7) -0.007(6) 0.005(5) 0.001(5) C12 0.032(6) 0.041(7) 0.048(7) -0.004(6) 0.011(5) 0.000(5) C13 0.041(7) 0.038(8) 0.081(11) -0.008(7) 0.004(7) 0.008(6) C14 0.045(8) 0.053(9) 0.054(9) 0.002(7) 0.011(6) 0.011(6) C15 0.053(8) 0.028(7) 0.073(10) -0.016(6) -0.001(7) -0.002(6) C16 0.080(11) 0.064(10) 0.055(10) 0.003(7) -0.005(8) 0.035(8) C17 0.094(12) 0.080(12) 0.054(10) 0.028(8) -0.002(9) 0.014(10) C18 0.062(9) 0.060(9) 0.036(8) 0.012(6) 0.001(6) 0.011(7) C19 0.103(12) 0.091(12) 0.034(8) -0.013(8) 0.027(8) 0.031(10) C20 0.085(11) 0.064(10) 0.049(9) -0.015(7) 0.026(8) -0.002(8) C21 0.052(8) 0.053(8) 0.038(8) -0.010(6) 0.000(6) 0.015(6) C22 0.040(7) 0.041(7) 0.031(7) -0.004(5) 0.013(5) -0.002(5) C31 0.042(6) 0.023(6) 0.024(6) 0.003(5) 0.004(5) 0.005(5) C32 0.042(7) 0.049(7) 0.056(8) -0.018(7) -0.002(6) 0.000(7) C33 0.040(8) 0.065(10) 0.086(11) -0.012(8) 0.001(7) -0.016(8) C34 0.064(10) 0.058(10) 0.062(9) -0.010(8) 0.002(7) -0.024(8) C35 0.065(9) 0.032(7) 0.041(7) -0.002(6) 0.014(6) -0.024(7) C36 0.072(10) 0.046(9) 0.050(9) -0.005(6) -0.001(7) -0.014(7) C37 0.090(11) 0.034(8) 0.038(8) 0.003(6) 0.023(7) 0.015(7) C38 0.060(8) 0.029(7) 0.032(6) 0.004(5) 0.001(6) 0.017(6) C39 0.053(8) 0.054(9) 0.049(8) 0.000(7) 0.005(6) 0.015(7) C40 0.031(7) 0.074(11) 0.054(8) -0.017(7) 0.002(6) 0.008(7) C41 0.037(7) 0.046(7) 0.051(8) 0.006(6) 0.007(6) -0.001(6) C42 0.052(7) 0.032(7) 0.030(6) -0.002(5) 0.020(5) -0.016(6) C51 0.029(6) 0.033(6) 0.033(7) -0.001(5) -0.001(5) 0.004(5) C52 0.039(6) 0.035(7) 0.039(7) 0.012(5) -0.002(5) -0.004(5) C53 0.053(8) 0.067(10) 0.039(8) 0.013(7) 0.014(6) -0.012(7) C54 0.057(8) 0.050(8) 0.012(6) -0.001(5) 0.012(5) 0.011(6) C55 0.043(7) 0.043(8) 0.036(7) -0.011(5) -0.003(5) -0.001(6) C56 0.070(9) 0.040(8) 0.028(7) -0.016(6) -0.006(6) -0.007(6) C57 0.046(8) 0.051(9) 0.063(9) 0.000(7) -0.022(7) -0.013(6) C58 0.030(6) 0.025(6) 0.057(8) -0.004(5) 0.003(6) 0.003(5) C59 0.035(7) 0.053(9) 0.075(10) -0.006(7) 0.012(7) -0.016(6) C60 0.047(8) 0.051(9) 0.069(10) 0.005(7) 0.036(7) -0.006(6) C61 0.055(8) 0.047(8) 0.049(8) 0.004(6) 0.013(6) -0.017(6) C62 0.032(6) 0.017(6) 0.054(8) 0.000(5) -0.001(5) -0.001(5) 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 . Au1 . Br2 . 176.91(6) yes Br1 . Au1 . C1 . 90.8(4) yes Br2 . Au1 . C1 . 89.7(4) yes Br1 . Au1 . C2 . 89.7(4) yes Br2 . Au1 . C2 . 89.9(4) yes C1 . Au1 . C2 . 178.1(6) yes Br3 . Au2 . Br4 . 178.77(7) yes Br3 . Au2 . C3 . 90.1(5) yes Br4 . Au2 . C3 . 90.6(5) yes Br3 . Au2 . C4 . 90.8(4) yes Br4 . Au2 . C4 . 88.5(4) yes C3 . Au2 . C4 . 179.0(6) yes Au1 . Br1 . Br4 1_554 147.53(9) yes Au1 . Br2 . Br3 . 149.99(6) yes Au2 . Br3 . Br2 . 143.54(7) yes Au2 . Br4 . Br1 1_556 153.80(8) yes N11 . Ni1 . N12 . 79.9(3) yes N11 . Ni1 . N13 . 92.6(3) yes N12 . Ni1 . N13 . 93.1(3) yes N11 . Ni1 . N14 . 171.4(3) yes N12 . Ni1 . N14 . 99.1(3) yes N13 . Ni1 . N14 . 78.8(3) yes N11 . Ni1 . N15 . 92.5(3) yes N12 . Ni1 . N15 . 167.7(3) yes N13 . Ni1 . N15 . 96.8(3) yes N14 . Ni1 . N15 . 89.9(3) yes N11 . Ni1 . N16 . 93.6(3) yes N12 . Ni1 . N16 . 91.0(3) yes N13 . Ni1 . N16 . 173.1(4) yes N14 . Ni1 . N16 . 95.0(3) yes N15 . Ni1 . N16 . 79.9(3) yes Ni1 . N11 . C11 . 112.3(7) yes Ni1 . N11 . C12 . 129.2(8) yes C11 . N11 . C12 . 118.4(9) yes Ni1 . N12 . C21 . 130.3(8) yes Ni1 . N12 . C22 . 112.7(7) yes C21 . N12 . C22 . 117.0(9) yes Ni1 . N13 . C31 . 113.6(7) yes Ni1 . N13 . C32 . 127.3(8) yes C31 . N13 . C32 . 119.1(9) yes Ni1 . N14 . C41 . 128.0(8) yes Ni1 . N14 . C42 . 114.2(7) yes C41 . N14 . C42 . 117.6(9) yes Ni1 . N15 . C51 . 113.9(6) yes Ni1 . N15 . C52 . 128.8(8) yes C51 . N15 . C52 . 117.3(9) yes Ni1 . N16 . C61 . 129.7(8) yes Ni1 . N16 . C62 . 112.4(6) yes C61 . N16 . C62 . 117.9(9) yes Au1 . C1 . N1 . 175.0(14) yes Au1 . C2 . N2 . 173.3(15) yes Au2 . C3 . N3 . 178.4(18) yes Au2 . C4 . N4 . 173.6(19) yes N11 . C11 . C15 . 122.6(10) yes N11 . C11 . C22 . 117.5(10) yes C15 . C11 . C22 . 119.8(11) yes N11 . C12 . C13 . 123.5(11) yes N11 . C12 . H121 . 117.8 no C13 . C12 . H121 . 118.7 no C12 . C13 . C14 . 117.8(12) yes C12 . C13 . H131 . 121.5 no C14 . C13 . H131 . 120.6 no C13 . C14 . C15 . 120.2(12) yes C13 . C14 . H141 . 119.9 no C15 . C14 . H141 . 119.9 no C14 . C15 . C11 . 117.4(12) yes C14 . C15 . C16 . 123.7(12) yes C11 . C15 . C16 . 118.8(11) yes C15 . C16 . C17 . 120.4(12) yes C15 . C16 . H161 . 119.6 no C17 . C16 . H161 . 120.0 no C16 . C17 . C18 . 122.9(13) yes C16 . C17 . H171 . 119.1 no C18 . C17 . H171 . 118.1 no C17 . C18 . C19 . 126.4(13) yes C17 . C18 . C22 . 120.0(12) yes C19 . C18 . C22 . 113.6(12) yes C18 . C19 . C20 . 123.4(13) yes C18 . C19 . H191 . 117.9 no C20 . C19 . H191 . 118.7 no C19 . C20 . C21 . 117.7(12) yes C19 . C20 . H201 . 121.6 no C21 . C20 . H201 . 120.7 no C20 . C21 . N12 . 123.6(12) yes C20 . C21 . H211 . 119.3 no N12 . C21 . H211 . 117.1 no C11 . C22 . C18 . 117.8(11) yes C11 . C22 . N12 . 117.5(10) yes C18 . C22 . N12 . 124.6(10) yes N13 . C31 . C35 . 123.4(10) yes N13 . C31 . C42 . 117.6(9) yes C35 . C31 . C42 . 119.0(10) yes N13 . C32 . C33 . 120.9(12) yes N13 . C32 . H321 . 119.7 no C33 . C32 . H321 . 119.4 no C32 . C33 . C34 . 120.7(12) yes C32 . C33 . H331 . 119.4 no C34 . C33 . H331 . 119.9 no C33 . C34 . C35 . 120.4(12) yes C33 . C34 . H341 . 120.2 no C35 . C34 . H341 . 119.4 no C34 . C35 . C31 . 115.5(12) yes C34 . C35 . C36 . 124.3(12) yes C31 . C35 . C36 . 120.2(12) yes C35 . C36 . C37 . 120.8(12) yes C35 . C36 . H361 . 119.4 no C37 . C36 . H361 . 119.7 no C36 . C37 . C38 . 120.4(12) yes C36 . C37 . H371 . 120.9 no C38 . C37 . H371 . 118.8 no C37 . C38 . C39 . 123.7(11) yes C37 . C38 . C42 . 119.5(11) yes C39 . C38 . C42 . 116.8(11) yes C38 . C39 . C40 . 118.7(12) yes C38 . C39 . H391 . 120.5 no C40 . C39 . H391 . 120.8 no C39 . C40 . C41 . 122.5(12) yes C39 . C40 . H401 . 119.5 no C41 . C40 . H401 . 118.0 no C40 . C41 . N14 . 120.0(11) yes C40 . C41 . H411 . 120.5 no N14 . C41 . H411 . 119.5 no C31 . C42 . C38 . 120.0(10) yes C31 . C42 . N14 . 115.6(10) yes C38 . C42 . N14 . 124.4(11) yes N15 . C51 . C55 . 124.0(10) yes N15 . C51 . C62 . 116.0(9) yes C55 . C51 . C62 . 119.9(10) yes N15 . C52 . C53 . 122.2(11) yes N15 . C52 . H521 . 119.1 no C53 . C52 . H521 . 118.8 no C52 . C53 . C54 . 120.5(10) yes C52 . C53 . H531 . 119.8 no C54 . C53 . H531 . 119.7 no C53 . C54 . C55 . 119.6(10) yes C53 . C54 . H541 . 120.9 no C55 . C54 . H541 . 119.5 no C54 . C55 . C51 . 116.3(10) yes C54 . C55 . C56 . 125.1(10) yes C51 . C55 . C56 . 118.5(10) yes C55 . C56 . C57 . 121.7(11) yes C55 . C56 . H561 . 118.9 no C57 . C56 . H561 . 119.4 no C56 . C57 . C58 . 123.3(11) yes C56 . C57 . H571 . 118.9 no C58 . C57 . H571 . 117.8 no C57 . C58 . C59 . 124.5(11) yes C57 . C58 . C62 . 115.9(10) yes C59 . C58 . C62 . 119.6(11) yes C58 . C59 . C60 . 118.8(11) yes C58 . C59 . H591 . 121.0 no C60 . C59 . H591 . 120.2 no C59 . C60 . C61 . 119.0(11) yes C59 . C60 . H601 . 120.3 no C61 . C60 . H601 . 120.8 no C60 . C61 . N16 . 123.1(11) yes C60 . C61 . H611 . 118.5 no N16 . C61 . H611 . 118.5 no C51 . C62 . C58 . 120.6(11) yes C51 . C62 . N16 . 117.7(9) yes C58 . C62 . N16 . 121.7(10) 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 . 2.4159(16) yes Au1 . Br2 . 2.4304(15) yes Au1 . C1 . 2.012(13) yes Au1 . C2 . 2.049(14) yes Au2 . Br3 . 2.4138(19) yes Au2 . Br4 . 2.4201(19) yes Au2 . C3 . 2.033(15) yes Au2 . C4 . 2.029(16) yes Br1 . Br4 1_554 3.631(3) yes Br2 . Br3 . 4.266(2) yes Ni1 . N11 . 2.114(8) yes Ni1 . N12 . 2.090(9) yes Ni1 . N13 . 2.095(8) yes Ni1 . N14 . 2.106(8) yes Ni1 . N15 . 2.099(9) yes Ni1 . N16 . 2.096(8) yes N1 . C1 . 1.108(15) yes N2 . C2 . 1.066(15) yes N3 . C3 . 1.037(17) yes N4 . C4 . 1.038(16) yes N11 . C11 . 1.344(13) yes N11 . C12 . 1.308(12) yes N12 . C21 . 1.340(13) yes N12 . C22 . 1.354(13) yes N13 . C31 . 1.365(13) yes N13 . C32 . 1.336(14) yes N14 . C41 . 1.333(13) yes N14 . C42 . 1.367(13) yes N15 . C51 . 1.344(13) yes N15 . C52 . 1.319(12) yes N16 . C61 . 1.336(13) yes N16 . C62 . 1.359(13) yes C11 . C15 . 1.403(15) yes C11 . C22 . 1.453(13) yes C12 . C13 . 1.422(15) yes C12 . H121 . 0.933 no C13 . C14 . 1.353(16) yes C13 . H131 . 0.931 no C14 . C15 . 1.405(15) yes C14 . H141 . 0.933 no C15 . C16 . 1.423(17) yes C16 . C17 . 1.345(17) yes C16 . H161 . 0.934 no C17 . C18 . 1.373(17) yes C17 . H171 . 0.931 no C18 . C19 . 1.393(16) yes C18 . C22 . 1.418(15) yes C19 . C20 . 1.365(18) yes C19 . H191 . 0.931 no C20 . C21 . 1.371(16) yes C20 . H201 . 0.929 no C21 . H211 . 0.930 no C31 . C35 . 1.398(14) yes C31 . C42 . 1.444(14) yes C32 . C33 . 1.411(17) yes C32 . H321 . 0.927 no C33 . C34 . 1.333(18) yes C33 . H331 . 0.929 no C34 . C35 . 1.444(17) yes C34 . H341 . 0.929 no C35 . C36 . 1.404(17) yes C36 . C37 . 1.383(17) yes C36 . H361 . 0.931 no C37 . C38 . 1.419(16) yes C37 . H371 . 0.932 no C38 . C39 . 1.391(16) yes C38 . C42 . 1.394(15) yes C39 . C40 . 1.349(17) yes C39 . H391 . 0.929 no C40 . C41 . 1.404(16) yes C40 . H401 . 0.927 no C41 . H411 . 0.931 no C51 . C55 . 1.394(14) yes C51 . C62 . 1.470(14) yes C52 . C53 . 1.407(15) yes C52 . H521 . 0.932 no C53 . C54 . 1.315(16) yes C53 . H531 . 0.930 no C54 . C55 . 1.415(15) yes C54 . H541 . 0.922 no C55 . C56 . 1.436(15) yes C56 . C57 . 1.332(15) yes C56 . H561 . 0.930 no C57 . C58 . 1.457(16) yes C57 . H571 . 0.931 no C58 . C59 . 1.363(15) yes C58 . C62 . 1.419(14) yes C59 . C60 . 1.393(17) yes C59 . H591 . 0.930 no C60 . C61 . 1.401(16) yes C60 . H601 . 0.928 no C61 . H611 . 0.931 no