# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Hiroyuki Furuta'
_publ_contact_author_email       HFURUTA@CSTF.KYUSHU-U.AC.JP

_publ_section_title              
;
Luminescent gold(III) organometallic complex of
N-confused tetraphenylporphyrin
;
loop_
_publ_author_name
'Hiroyuki Furuta'
'Teppei Niino'
'Motoki Toganoh'

# Attachment 'AuNCTPP.cif'

data_Au(III)-NCTPP
_database_code_depnum_ccdc_archive 'CCDC 679312'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H27 Au N4, C H2 Cl2'
_chemical_formula_sum            'C45 H29 Au Cl2 N4'
_chemical_formula_weight         893.59

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9794(12)
_cell_length_b                   15.034(2)
_cell_length_c                   25.640(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.826(3)
_cell_angle_gamma                90.00
_cell_volume                     3459.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18755
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6252
_reflns_number_gt                3698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0942P)^2^+0.0000P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     474
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_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
C1 C 0.1183(16) 0.8051(9) -0.0813(5) 0.039(4) Uani 1 1 d . . .
H1 H 0.0839 0.8323 -0.1124 0.046 Uiso 1 1 calc R . .
C2 C 0.1207(15) 0.7128(9) -0.0711(4) 0.034(3) Uani 1 1 d . . .
C3 C 0.1879(13) 0.6979(8) -0.0227(4) 0.023(3) Uani 1 1 d . A .
C4 C 0.2162(15) 0.7798(8) -0.0010(5) 0.038(4) Uani 1 1 d . . .
C5 C 0.2772(15) 0.7985(9) 0.0485(5) 0.036(3) Uani 1 1 d . A .
C6 C 0.3209(15) 0.7301(9) 0.0831(4) 0.034(3) Uani 1 1 d . . .
C7 C 0.3678(17) 0.7428(10) 0.1355(5) 0.053(4) Uani 1 1 d . A .
H2 H 0.3699 0.7979 0.1529 0.063 Uiso 1 1 calc R A .
C8 C 0.4085(17) 0.6656(11) 0.1568(5) 0.049(4) Uani 1 1 d . A .
H3 H 0.4424 0.6562 0.1914 0.059 Uiso 1 1 calc R A .
C9 C 0.3910(17) 0.5989(10) 0.1167(5) 0.046(4) Uani 1 1 d . . .
C10 C 0.4338(13) 0.5095(9) 0.1210(4) 0.029(3) Uani 1 1 d . A .
C11 C 0.4063(15) 0.4469(9) 0.0824(5) 0.032(3) Uani 1 1 d . . .
C12 C 0.4569(16) 0.3573(10) 0.0823(5) 0.043(4) Uani 1 1 d . A .
H4 H 0.5197 0.3312 0.1081 0.051 Uiso 1 1 calc R . .
C13 C 0.4024(16) 0.3171(9) 0.0408(5) 0.044(4) Uani 1 1 d . . .
H5 H 0.4186 0.2575 0.0315 0.053 Uiso 1 1 calc R A .
C14 C 0.3118(17) 0.3814(10) 0.0116(4) 0.038(4) Uani 1 1 d . A .
C15 C 0.2226(14) 0.3621(9) -0.0340(4) 0.029(3) Uani 1 1 d . . .
C16 C 0.1454(15) 0.4251(10) -0.0624(5) 0.039(3) Uani 1 1 d . A .
C17 C 0.0501(15) 0.4091(9) -0.1069(5) 0.038(3) Uani 1 1 d . . .
H6 H 0.0230 0.3527 -0.1200 0.046 Uiso 1 1 calc R A .
C18 C 0.0052(15) 0.4871(10) -0.1272(5) 0.042(4) Uani 1 1 d . A .
H7 H -0.0615 0.4954 -0.1557 0.051 Uiso 1 1 calc R . .
C19 C 0.0800(16) 0.5570(8) -0.0962(5) 0.037(3) Uani 1 1 d . . .
C20 C 0.0641(14) 0.6475(9) -0.1059(4) 0.030(3) Uani 1 1 d . A .
N1 N 0.1726(16) 0.8461(9) -0.0398(5) 0.065(4) Uani 1 1 d . . .
N2 N 0.3324(14) 0.6420(8) 0.0722(4) 0.046(3) Uani 1 1 d . A .
N3 N 0.3196(12) 0.4597(7) 0.0372(4) 0.033(3) Uani 1 1 d . A .
N4 N 0.1557(12) 0.5162(7) -0.0569(4) 0.033(3) Uani 1 1 d . A .
C21 C 0.2927(17) 0.8932(9) 0.0669(5) 0.038(4) Uani 1 1 d . . .
C22 C 0.1842(18) 0.9338(10) 0.0938(6) 0.054(4) Uani 1 1 d . A .
H8 H 0.0976 0.9018 0.1014 0.065 Uiso 1 1 calc R . .
C23 C 0.198(2) 1.0210(13) 0.1102(7) 0.069(5) Uani 1 1 d . . .
H9 H 0.1229 1.0493 0.1289 0.083 Uiso 1 1 calc R A .
C24 C 0.327(2) 1.0639(11) 0.0975(6) 0.068(6) Uani 1 1 d . A .
H10 H 0.3381 1.1239 0.1072 0.081 Uiso 1 1 calc R . .
C25 C 0.435(2) 1.0250(14) 0.0723(7) 0.083(6) Uani 1 1 d . . .
H11 H 0.5232 1.0562 0.0653 0.100 Uiso 1 1 calc R A .
C26 C 0.418(2) 0.9389(11) 0.0566(7) 0.065(5) Uani 1 1 d . A .
H12 H 0.4938 0.9110 0.0383 0.077 Uiso 1 1 calc R . .
C27 C 0.5082(16) 0.4816(10) 0.1723(5) 0.040(4) Uani 1 1 d . . .
C28 C 0.6349(16) 0.5253(10) 0.1907(5) 0.047(4) Uani 1 1 d . A .
H13 H 0.6799 0.5693 0.1704 0.056 Uiso 1 1 calc R . .
C29 C 0.6938(19) 0.5030(11) 0.2391(6) 0.061(5) Uani 1 1 d . . .
H14 H 0.7809 0.5313 0.2519 0.073 Uiso 1 1 calc R A .
C30 C 0.627(2) 0.4402(12) 0.2690(5) 0.062(5) Uani 1 1 d . A .
H15 H 0.6662 0.4267 0.3025 0.074 Uiso 1 1 calc R . .
C31 C 0.5014(19) 0.3966(11) 0.2496(6) 0.059(5) Uani 1 1 d . . .
H16 H 0.4575 0.3512 0.2690 0.071 Uiso 1 1 calc R A .
C32 C 0.4423(17) 0.4201(11) 0.2022(5) 0.053(4) Uani 1 1 d . A .
H17 H 0.3536 0.3929 0.1900 0.063 Uiso 1 1 calc R . .
C33 C 0.2194(15) 0.2657(9) -0.0508(5) 0.036(3) Uani 1 1 d . A .
C34 C 0.1683(17) 0.2024(9) -0.0181(5) 0.042(4) Uani 1 1 d . . .
H18 H 0.1377 0.2177 0.0154 0.051 Uiso 1 1 calc R A .
C35 C 0.1620(17) 0.1135(10) -0.0354(6) 0.047(4) Uani 1 1 d . A .
H19 H 0.1284 0.0689 -0.0129 0.057 Uiso 1 1 calc R . .
C36 C 0.2029(17) 0.0920(10) -0.0830(6) 0.048(4) Uani 1 1 d . . .
H20 H 0.1976 0.0324 -0.0939 0.058 Uiso 1 1 calc R A .
C37 C 0.252(2) 0.1544(10) -0.1160(6) 0.058(5) Uani 1 1 d . A .
H21 H 0.2805 0.1387 -0.1498 0.070 Uiso 1 1 calc R . .
C38 C 0.2592(16) 0.2417(10) -0.0996(5) 0.042(4) Uani 1 1 d . . .
H22 H 0.2924 0.2856 -0.1226 0.050 Uiso 1 1 calc R A .
C39 C -0.0091(16) 0.6802(9) -0.1559(5) 0.040(4) Uani 1 1 d . . .
C40 C -0.1339(17) 0.7338(11) -0.1554(5) 0.050(4) Uani 1 1 d . A .
H23 H -0.1765 0.7474 -0.1234 0.060 Uiso 1 1 calc R . .
C41 C -0.1969(16) 0.7677(10) -0.2005(6) 0.053(4) Uani 1 1 d . . .
H24 H -0.2804 0.8052 -0.1992 0.063 Uiso 1 1 calc R A .
C42 C -0.137(2) 0.7465(12) -0.2477(6) 0.068(5) Uani 1 1 d . A .
H25 H -0.1787 0.7698 -0.2790 0.082 Uiso 1 1 calc R . .
C43 C -0.021(2) 0.6930(13) -0.2483(6) 0.073(6) Uani 1 1 d . . .
H26 H 0.0194 0.6777 -0.2804 0.088 Uiso 1 1 calc R A .
C44 C 0.043(2) 0.6587(12) -0.2025(6) 0.062(5) Uani 1 1 d . A .
H27 H 0.1237 0.6195 -0.2043 0.074 Uiso 1 1 calc R . .
Au1 Au 0.24843(6) 0.57908(4) 0.007655(18) 0.0371(2) Uani 1 1 d . . .
C45 C 0.241(6) 0.629(3) 0.277(2) 0.27(4) Uani 0.69(6) 1 d PD B 1
H28 H 0.1705 0.6782 0.2734 0.330 Uiso 0.69(6) 1 calc PR B 1
H29 H 0.2818 0.6210 0.2420 0.330 Uiso 0.69(6) 1 calc PR B 1
Cl1 Cl 0.1415(9) 0.5456(6) 0.2841(3) 0.145(3) Uani 1 1 d D . .
Cl2 Cl 0.3743(8) 0.6681(8) 0.3102(3) 0.180(5) Uani 1 1 d D . .
C46 C 0.310(7) 0.570(5) 0.300(3) 0.11(4) Uiso 0.31(6) 1 d PD B 2
H30 H 0.3337 0.5368 0.3320 0.133 Uiso 0.31(6) 1 calc PR B 2
H31 H 0.3711 0.5447 0.2729 0.133 Uiso 0.31(6) 1 calc PR B 2

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
C1 0.062(10) 0.027(8) 0.027(7) 0.001(6) -0.006(6) 0.003(7)
C2 0.049(9) 0.029(9) 0.024(7) -0.001(5) -0.003(6) -0.005(7)
C3 0.026(7) 0.021(7) 0.021(6) 0.001(5) -0.009(5) 0.000(5)
C4 0.062(11) 0.015(7) 0.034(8) 0.007(5) -0.016(7) 0.005(6)
C5 0.042(8) 0.028(8) 0.037(8) -0.001(6) -0.018(6) -0.008(7)
C6 0.052(9) 0.020(8) 0.028(7) -0.010(5) -0.015(6) 0.000(7)
C7 0.089(12) 0.034(9) 0.034(8) -0.008(7) -0.022(7) -0.001(9)
C8 0.073(11) 0.054(11) 0.021(7) -0.006(7) -0.012(7) 0.000(9)
C9 0.069(11) 0.029(10) 0.040(8) -0.008(6) -0.010(7) -0.001(8)
C10 0.025(7) 0.031(8) 0.031(7) 0.003(6) -0.011(5) 0.000(6)
C11 0.042(9) 0.026(8) 0.029(7) 0.002(5) 0.006(6) -0.002(6)
C12 0.059(10) 0.038(9) 0.030(7) 0.011(6) -0.010(7) 0.019(8)
C13 0.073(11) 0.023(8) 0.037(8) 0.002(6) -0.007(7) 0.002(8)
C14 0.061(9) 0.034(8) 0.017(7) 0.008(6) -0.002(6) 0.006(7)
C15 0.038(8) 0.031(8) 0.019(6) -0.003(5) 0.003(5) 0.001(7)
C16 0.047(9) 0.030(8) 0.040(8) -0.006(7) -0.003(6) -0.010(8)
C17 0.050(9) 0.024(9) 0.040(7) -0.004(6) -0.010(6) -0.008(7)
C18 0.043(9) 0.038(9) 0.045(8) 0.002(7) -0.011(7) -0.011(7)
C19 0.062(10) 0.018(8) 0.032(7) -0.007(5) -0.001(6) 0.000(7)
C20 0.043(8) 0.022(8) 0.025(7) -0.002(5) -0.004(6) 0.006(6)
N1 0.080(10) 0.040(9) 0.077(10) 0.024(7) 0.004(8) 0.021(8)
N2 0.070(9) 0.033(8) 0.035(6) -0.003(5) -0.024(6) 0.010(6)
N3 0.042(7) 0.029(7) 0.028(6) -0.008(5) -0.006(5) 0.005(5)
N4 0.047(7) 0.027(7) 0.023(6) -0.005(5) -0.009(5) -0.002(6)
C21 0.056(9) 0.030(8) 0.027(7) -0.005(5) -0.017(6) 0.008(7)
C22 0.064(11) 0.037(10) 0.061(10) -0.007(8) -0.012(8) 0.007(8)
C23 0.088(14) 0.047(12) 0.070(12) -0.018(9) -0.016(10) 0.021(11)
C24 0.122(17) 0.026(11) 0.052(10) 0.002(7) -0.039(10) 0.028(11)
C25 0.102(16) 0.058(14) 0.088(14) -0.034(11) -0.007(12) -0.014(12)
C26 0.065(12) 0.043(12) 0.086(13) -0.014(9) 0.010(9) -0.011(9)
C27 0.055(10) 0.035(9) 0.030(7) 0.001(6) -0.005(7) -0.003(7)
C28 0.057(10) 0.036(9) 0.047(9) 0.005(7) -0.017(7) 0.000(8)
C29 0.072(12) 0.042(11) 0.069(11) -0.002(8) -0.022(9) 0.006(9)
C30 0.102(14) 0.059(13) 0.024(8) 0.004(7) -0.012(8) 0.002(10)
C31 0.080(12) 0.055(12) 0.043(9) 0.011(7) -0.007(8) -0.011(9)
C32 0.067(10) 0.052(10) 0.038(8) 0.005(8) -0.013(7) -0.010(9)
C33 0.048(8) 0.026(8) 0.033(8) 0.007(6) -0.004(6) -0.006(7)
C34 0.070(10) 0.025(8) 0.032(8) 0.001(6) 0.004(7) -0.005(7)
C35 0.056(10) 0.027(8) 0.058(10) 0.005(7) -0.016(8) -0.016(7)
C36 0.075(11) 0.028(10) 0.042(9) -0.012(7) -0.001(7) -0.008(8)
C37 0.107(14) 0.032(10) 0.037(9) -0.006(7) 0.005(8) 0.014(9)
C38 0.065(10) 0.036(9) 0.024(7) 0.005(6) 0.004(6) -0.004(8)
C39 0.051(9) 0.024(8) 0.043(9) -0.006(6) -0.015(7) -0.002(7)
C40 0.066(10) 0.046(10) 0.038(8) 0.005(7) -0.015(7) -0.012(9)
C41 0.055(10) 0.040(10) 0.061(11) 0.006(8) -0.029(8) -0.003(8)
C42 0.110(15) 0.045(11) 0.048(10) 0.005(8) -0.039(10) -0.010(11)
C43 0.118(17) 0.064(14) 0.037(9) 0.000(8) 0.002(9) 0.026(13)
C44 0.088(13) 0.057(12) 0.040(10) -0.003(8) -0.003(8) 0.025(10)
Au1 0.0545(4) 0.0261(3) 0.0300(3) 0.0012(3) -0.0118(2) 0.0025(3)
C45 0.39(10) 0.20(7) 0.23(6) 0.17(6) -0.09(7) -0.02(7)
Cl1 0.130(6) 0.137(8) 0.168(7) -0.013(5) -0.016(5) 0.001(5)
Cl2 0.102(5) 0.293(15) 0.145(7) -0.042(7) -0.006(5) -0.020(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
C1 N1 1.310(18) . ?
C1 C2 1.413(18) . ?
C1 H1 0.9400 . ?
C2 C3 1.380(15) . ?
C2 C20 1.411(17) . ?
C3 C4 1.372(17) . ?
C3 Au1 2.016(12) . ?
C4 C5 1.395(16) . ?
C4 N1 1.454(16) . ?
C5 C6 1.405(17) . ?
C5 C21 1.505(18) . ?
C6 N2 1.359(17) . ?
C6 C7 1.407(16) . ?
C7 C8 1.33(2) . ?
C7 H2 0.9400 . ?
C8 C9 1.440(19) . ?
C8 H3 0.9400 . ?
C9 N2 1.400(17) . ?
C9 C10 1.403(19) . ?
C10 C11 1.383(17) . ?
C10 C27 1.514(16) . ?
C11 N3 1.388(15) . ?
C11 C12 1.421(19) . ?
C12 C13 1.306(18) . ?
C12 H4 0.9400 . ?
C13 C14 1.457(18) . ?
C13 H5 0.9400 . ?
C14 N3 1.349(17) . ?
C14 C15 1.426(17) . ?
C15 C16 1.371(18) . ?
C15 C33 1.511(18) . ?
C16 N4 1.379(17) . ?
C16 C17 1.425(17) . ?
C17 C18 1.339(18) . ?
C17 H6 0.9400 . ?
C18 C19 1.467(18) . ?
C18 H7 0.9400 . ?
C19 N4 1.346(16) . ?
C19 C20 1.390(18) . ?
C20 C39 1.504(17) . ?
N2 Au1 2.030(10) . ?
N3 Au1 2.043(11) . ?
N4 Au1 2.059(9) . ?
C21 C26 1.35(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.38(2) . ?
C22 H8 0.9400 . ?
C23 C24 1.37(2) . ?
C23 H9 0.9400 . ?
C24 C25 1.33(3) . ?
C24 H10 0.9400 . ?
C25 C26 1.36(2) . ?
C25 H11 0.9400 . ?
C26 H12 0.9400 . ?
C27 C32 1.350(19) . ?
C27 C28 1.383(18) . ?
C28 C29 1.377(19) . ?
C28 H13 0.9400 . ?
C29 C30 1.37(2) . ?
C29 H14 0.9400 . ?
C30 C31 1.38(2) . ?
C30 H15 0.9400 . ?
C31 C32 1.357(19) . ?
C31 H16 0.9400 . ?
C32 H17 0.9400 . ?
C33 C34 1.357(18) . ?
C33 C38 1.360(17) . ?
C34 C35 1.409(19) . ?
C34 H18 0.9400 . ?
C35 C36 1.33(2) . ?
C35 H19 0.9400 . ?
C36 C37 1.35(2) . ?
C36 H20 0.9400 . ?
C37 C38 1.38(2) . ?
C37 H21 0.9400 . ?
C38 H22 0.9400 . ?
C39 C44 1.334(19) . ?
C39 C40 1.38(2) . ?
C40 C41 1.369(18) . ?
C40 H23 0.9400 . ?
C41 C42 1.38(2) . ?
C41 H24 0.9400 . ?
C42 C43 1.32(2) . ?
C42 H25 0.9400 . ?
C43 C44 1.39(2) . ?
C43 H26 0.9400 . ?
C44 H27 0.9400 . ?
C45 Cl1 1.55(2) . ?
C45 Cl2 1.56(2) . ?
C45 H28 0.9800 . ?
C45 H29 0.9800 . ?
Cl1 C46 1.60(4) . ?
Cl2 C46 1.59(4) . ?
C46 H30 0.9800 . ?
C46 H31 0.9800 . ?

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
N1 C1 C2 108.0(12) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C3 C2 C20 126.5(12) . . ?
C3 C2 C1 109.3(11) . . ?
C20 C2 C1 124.2(11) . . ?
C4 C3 C2 106.8(11) . . ?
C4 C3 Au1 126.5(8) . . ?
C2 C3 Au1 126.6(9) . . ?
C3 C4 C5 127.8(11) . . ?
C3 C4 N1 107.2(11) . . ?
C5 C4 N1 125.1(13) . . ?
C4 C5 C6 121.4(12) . . ?
C4 C5 C21 120.4(11) . . ?
C6 C5 C21 118.1(10) . . ?
N2 C6 C5 127.2(11) . . ?
N2 C6 C7 107.8(11) . . ?
C5 C6 C7 124.9(12) . . ?
C8 C7 C6 110.1(13) . . ?
C8 C7 H2 124.9 . . ?
C6 C7 H2 124.9 . . ?
C7 C8 C9 107.0(12) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 127.0(12) . . ?
N2 C9 C8 106.9(13) . . ?
C10 C9 C8 126.0(12) . . ?
C11 C10 C9 123.6(11) . . ?
C11 C10 C27 119.8(12) . . ?
C9 C10 C27 116.5(11) . . ?
C10 C11 N3 125.9(12) . . ?
C10 C11 C12 126.6(12) . . ?
N3 C11 C12 107.6(11) . . ?
C13 C12 C11 109.2(11) . . ?
C13 C12 H4 125.4 . . ?
C11 C12 H4 125.4 . . ?
C12 C13 C14 107.5(13) . . ?
C12 C13 H5 126.3 . . ?
C14 C13 H5 126.3 . . ?
N3 C14 C15 126.7(12) . . ?
N3 C14 C13 108.0(11) . . ?
C15 C14 C13 125.2(13) . . ?
C16 C15 C14 123.8(12) . . ?
C16 C15 C33 120.5(11) . . ?
C14 C15 C33 115.7(11) . . ?
C15 C16 N4 126.9(12) . . ?
C15 C16 C17 126.1(13) . . ?
N4 C16 C17 106.7(12) . . ?
C18 C17 C16 109.1(13) . . ?
C18 C17 H6 125.4 . . ?
C16 C17 H6 125.4 . . ?
C17 C18 C19 107.0(11) . . ?
C17 C18 H7 126.5 . . ?
C19 C18 H7 126.5 . . ?
N4 C19 C20 128.8(12) . . ?
N4 C19 C18 106.8(11) . . ?
C20 C19 C18 124.3(12) . . ?
C19 C20 C2 122.3(11) . . ?
C19 C20 C39 120.8(11) . . ?
C2 C20 C39 116.9(12) . . ?
C1 N1 C4 108.6(13) . . ?
C6 N2 C9 108.2(10) . . ?
C6 N2 Au1 126.4(8) . . ?
C9 N2 Au1 124.7(10) . . ?
C14 N3 C11 107.7(11) . . ?
C14 N3 Au1 125.1(8) . . ?
C11 N3 Au1 126.3(9) . . ?
C19 N4 C16 110.2(10) . . ?
C19 N4 Au1 125.1(9) . . ?
C16 N4 Au1 124.2(8) . . ?
C26 C21 C22 119.1(14) . . ?
C26 C21 C5 119.3(14) . . ?
C22 C21 C5 121.6(14) . . ?
C21 C22 C23 121.7(17) . . ?
C21 C22 H8 119.2 . . ?
C23 C22 H8 119.2 . . ?
C24 C23 C22 116.1(18) . . ?
C24 C23 H9 121.9 . . ?
C22 C23 H9 121.9 . . ?
C25 C24 C23 123.2(18) . . ?
C25 C24 H10 118.4 . . ?
C23 C24 H10 118.4 . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H11 120.6 . . ?
C26 C25 H11 120.6 . . ?
C21 C26 C25 121.1(18) . . ?
C21 C26 H12 119.5 . . ?
C25 C26 H12 119.5 . . ?
C32 C27 C28 120.2(12) . . ?
C32 C27 C10 119.6(12) . . ?
C28 C27 C10 120.0(13) . . ?
C29 C28 C27 118.7(15) . . ?
C29 C28 H13 120.7 . . ?
C27 C28 H13 120.7 . . ?
C30 C29 C28 120.7(16) . . ?
C30 C29 H14 119.6 . . ?
C28 C29 H14 119.6 . . ?
C29 C30 C31 119.6(14) . . ?
C29 C30 H15 120.2 . . ?
C31 C30 H15 120.2 . . ?
C32 C31 C30 119.4(15) . . ?
C32 C31 H16 120.3 . . ?
C30 C31 H16 120.3 . . ?
C27 C32 C31 121.3(15) . . ?
C27 C32 H17 119.3 . . ?
C31 C32 H17 119.3 . . ?
C34 C33 C38 119.1(13) . . ?
C34 C33 C15 120.0(12) . . ?
C38 C33 C15 120.8(12) . . ?
C33 C34 C35 118.9(13) . . ?
C33 C34 H18 120.6 . . ?
C35 C34 H18 120.6 . . ?
C36 C35 C34 120.6(14) . . ?
C36 C35 H19 119.7 . . ?
C34 C35 H19 119.7 . . ?
C35 C36 C37 121.1(14) . . ?
C35 C36 H20 119.5 . . ?
C37 C36 H20 119.5 . . ?
C36 C37 C38 118.9(14) . . ?
C36 C37 H21 120.6 . . ?
C38 C37 H21 120.6 . . ?
C33 C38 C37 121.5(13) . . ?
C33 C38 H22 119.3 . . ?
C37 C38 H22 119.3 . . ?
C44 C39 C40 117.0(13) . . ?
C44 C39 C20 121.9(14) . . ?
C40 C39 C20 121.0(13) . . ?
C41 C40 C39 121.6(15) . . ?
C41 C40 H23 119.2 . . ?
C39 C40 H23 119.2 . . ?
C40 C41 C42 119.7(16) . . ?
C40 C41 H24 120.1 . . ?
C42 C41 H24 120.1 . . ?
C43 C42 C41 118.7(14) . . ?
C43 C42 H25 120.7 . . ?
C41 C42 H25 120.7 . . ?
C42 C43 C44 121.6(16) . . ?
C42 C43 H26 119.2 . . ?
C44 C43 H26 119.2 . . ?
C39 C44 C43 121.4(16) . . ?
C39 C44 H27 119.3 . . ?
C43 C44 H27 119.3 . . ?
C3 Au1 N2 89.5(4) . . ?
C3 Au1 N3 177.3(5) . . ?
N2 Au1 N3 90.2(4) . . ?
C3 Au1 N4 89.9(4) . . ?
N2 Au1 N4 178.0(5) . . ?
N3 Au1 N4 90.5(4) . . ?
Cl1 C45 Cl2 132(3) . . ?
Cl1 C45 H28 104.2 . . ?
Cl2 C45 H28 104.2 . . ?
Cl1 C45 H29 104.2 . . ?
Cl2 C45 H29 104.2 . . ?
H28 C45 H29 105.5 . . ?
C45 Cl1 C46 45(3) . . ?
C45 Cl2 C46 45(3) . . ?
Cl2 C46 Cl1 126(6) . . ?
Cl2 C46 H30 105.8 . . ?
Cl1 C46 H30 105.8 . . ?
Cl2 C46 H31 105.8 . . ?
Cl1 C46 H31 105.8 . . ?
H30 C46 H31 106.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -3.9(18) . . . . ?
N1 C1 C2 C20 176.8(14) . . . . ?
C20 C2 C3 C4 -175.9(14) . . . . ?
C1 C2 C3 C4 4.8(17) . . . . ?
C20 C2 C3 Au1 9(2) . . . . ?
C1 C2 C3 Au1 -170.5(10) . . . . ?
C2 C3 C4 C5 177.0(14) . . . . ?
Au1 C3 C4 C5 -8(2) . . . . ?
C2 C3 C4 N1 -3.9(15) . . . . ?
Au1 C3 C4 N1 171.5(9) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
N1 C4 C5 C6 -177.9(14) . . . . ?
C3 C4 C5 C21 -176.7(14) . . . . ?
N1 C4 C5 C21 4(2) . . . . ?
C4 C5 C6 N2 11(2) . . . . ?
C21 C5 C6 N2 -171.6(14) . . . . ?
C4 C5 C6 C7 -172.6(15) . . . . ?
C21 C5 C6 C7 5(2) . . . . ?
N2 C6 C7 C8 0.5(19) . . . . ?
C5 C6 C7 C8 -176.8(15) . . . . ?
C6 C7 C8 C9 1.1(19) . . . . ?
C7 C8 C9 N2 -2.3(18) . . . . ?
C7 C8 C9 C10 174.0(15) . . . . ?
N2 C9 C10 C11 -8(3) . . . . ?
C8 C9 C10 C11 176.0(15) . . . . ?
N2 C9 C10 C27 174.2(14) . . . . ?
C8 C9 C10 C27 -1(2) . . . . ?
C9 C10 C11 N3 -8(2) . . . . ?
C27 C10 C11 N3 169.5(13) . . . . ?
C9 C10 C11 C12 174.5(14) . . . . ?
C27 C10 C11 C12 -8(2) . . . . ?
C10 C11 C12 C13 176.6(14) . . . . ?
N3 C11 C12 C13 -1.5(17) . . . . ?
C11 C12 C13 C14 0.1(18) . . . . ?
C12 C13 C14 N3 1.3(17) . . . . ?
C12 C13 C14 C15 -174.4(14) . . . . ?
N3 C14 C15 C16 9(2) . . . . ?
C13 C14 C15 C16 -176.0(13) . . . . ?
N3 C14 C15 C33 -172.3(13) . . . . ?
C13 C14 C15 C33 3(2) . . . . ?
C14 C15 C16 N4 9(2) . . . . ?
C33 C15 C16 N4 -169.2(13) . . . . ?
C14 C15 C16 C17 -177.3(14) . . . . ?
C33 C15 C16 C17 4(2) . . . . ?
C15 C16 C17 C18 -174.4(13) . . . . ?
N4 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C19 2.9(16) . . . . ?
C17 C18 C19 N4 -4.7(16) . . . . ?
C17 C18 C19 C20 178.6(14) . . . . ?
N4 C19 C20 C2 -5(2) . . . . ?
C18 C19 C20 C2 170.8(13) . . . . ?
N4 C19 C20 C39 172.1(14) . . . . ?
C18 C19 C20 C39 -12(2) . . . . ?
C3 C2 C20 C19 -5(2) . . . . ?
C1 C2 C20 C19 174.4(14) . . . . ?
C3 C2 C20 C39 178.1(13) . . . . ?
C1 C2 C20 C39 -3(2) . . . . ?
C2 C1 N1 C4 1.4(18) . . . . ?
C3 C4 N1 C1 1.6(17) . . . . ?
C5 C4 N1 C1 -179.3(15) . . . . ?
C5 C6 N2 C9 175.3(14) . . . . ?
C7 C6 N2 C9 -2.0(18) . . . . ?
C5 C6 N2 Au1 -14(2) . . . . ?
C7 C6 N2 Au1 168.6(10) . . . . ?
C10 C9 N2 C6 -173.6(15) . . . . ?
C8 C9 N2 C6 2.7(18) . . . . ?
C10 C9 N2 Au1 16(2) . . . . ?
C8 C9 N2 Au1 -168.1(10) . . . . ?
C15 C14 N3 C11 173.4(14) . . . . ?
C13 C14 N3 C11 -2.3(16) . . . . ?
C15 C14 N3 Au1 -17(2) . . . . ?
C13 C14 N3 Au1 167.6(9) . . . . ?
C10 C11 N3 C14 -175.8(13) . . . . ?
C12 C11 N3 C14 2.3(15) . . . . ?
C10 C11 N3 Au1 15(2) . . . . ?
C12 C11 N3 Au1 -167.3(9) . . . . ?
C20 C19 N4 C16 -178.8(14) . . . . ?
C18 C19 N4 C16 4.8(16) . . . . ?
C20 C19 N4 Au1 9(2) . . . . ?
C18 C19 N4 Au1 -167.1(9) . . . . ?
C15 C16 N4 C19 171.2(14) . . . . ?
C17 C16 N4 C19 -3.1(16) . . . . ?
C15 C16 N4 Au1 -17(2) . . . . ?
C17 C16 N4 Au1 168.9(8) . . . . ?
C4 C5 C21 C26 -88.6(18) . . . . ?
C6 C5 C21 C26 93.6(17) . . . . ?
C4 C5 C21 C22 91.5(17) . . . . ?
C6 C5 C21 C22 -86.3(17) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C5 C21 C22 C23 -179.2(13) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C5 C21 C26 C25 179.4(16) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C11 C10 C27 C32 -60(2) . . . . ?
C9 C10 C27 C32 117.4(16) . . . . ?
C11 C10 C27 C28 126.3(15) . . . . ?
C9 C10 C27 C28 -56.3(19) . . . . ?
C32 C27 C28 C29 2(2) . . . . ?
C10 C27 C28 C29 175.3(14) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C29 C30 C31 C32 -3(3) . . . . ?
C28 C27 C32 C31 -3(3) . . . . ?
C10 C27 C32 C31 -176.6(15) . . . . ?
C30 C31 C32 C27 4(3) . . . . ?
C16 C15 C33 C34 -121.0(15) . . . . ?
C14 C15 C33 C34 60.2(18) . . . . ?
C16 C15 C33 C38 55.2(19) . . . . ?
C14 C15 C33 C38 -123.6(14) . . . . ?
C38 C33 C34 C35 2(2) . . . . ?
C15 C33 C34 C35 177.9(13) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C34 C33 C38 C37 -1(2) . . . . ?
C15 C33 C38 C37 -177.7(14) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?
C19 C20 C39 C44 -58(2) . . . . ?
C2 C20 C39 C44 119.1(16) . . . . ?
C19 C20 C39 C40 121.5(16) . . . . ?
C2 C20 C39 C40 -61.2(19) . . . . ?
C44 C39 C40 C41 -4(2) . . . . ?
C20 C39 C40 C41 176.6(13) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C44 -1(3) . . . . ?
C40 C39 C44 C43 4(2) . . . . ?
C20 C39 C44 C43 -176.5(16) . . . . ?
C42 C43 C44 C39 -2(3) . . . . ?
C4 C3 Au1 N2 3.6(12) . . . . ?
C2 C3 Au1 N2 178.1(12) . . . . ?
C4 C3 Au1 N4 -178.3(12) . . . . ?
C2 C3 Au1 N4 -3.8(12) . . . . ?
C6 N2 Au1 C3 6.2(13) . . . . ?
C9 N2 Au1 C3 175.4(13) . . . . ?
C6 N2 Au1 N3 -176.4(13) . . . . ?
C9 N2 Au1 N3 -7.3(13) . . . . ?
C14 N3 Au1 N2 -174.3(12) . . . . ?
C11 N3 Au1 N2 -6.3(11) . . . . ?
C14 N3 Au1 N4 7.6(11) . . . . ?
C11 N3 Au1 N4 175.6(11) . . . . ?
C19 N4 Au1 C3 -4.3(12) . . . . ?
C16 N4 Au1 C3 -175.1(11) . . . . ?
C19 N4 Au1 N3 178.4(12) . . . . ?
C16 N4 Au1 N3 7.6(11) . . . . ?
Cl2 C45 Cl1 C46 -30(5) . . . . ?
Cl1 C45 Cl2 C46 30(5) . . . . ?
C45 Cl2 C46 Cl1 -27(5) . . . . ?
C45 Cl1 C46 Cl2 27(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.636
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.218