# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Steven Nolan'
_publ_contact_author_address     
;
Department of Chemistry
University of New Orleans
New Orleans
LA
70148
UNITED STATES OF AMERICA
;

_publ_contact_author_email       SNOLAN@UNO.EDU

_publ_section_title              
;
Isolation and characterization of cationic gold(I)
N-heterocyclic carbene (NHC) complexes
;
loop_
_publ_author_name
'Steven Nolan'
'P.de Fremont'
'M. Mar Diaz-Requejo'
'Manuel R. Fructos'
'Pedro J. Perez'
;
E.D.Stevens
;

# Attachment 'IPrAu(CH3CN)PF6.cif'

data_nol322m
_database_code_depnum_ccdc_archive 'CCDC 296436'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H42 Au F6 N4 P'
_chemical_formula_weight         812.62

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.9662(6)
_cell_length_b                   18.3466(13)
_cell_length_c                   21.6925(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8410(10)
_cell_angle_gamma                90.00
_cell_volume                     3543.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    41360
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      23.330

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.443633
_exptl_absorpt_correction_T_max  0.729615
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_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            53909
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         22.50
_reflns_number_total             4625
_reflns_number_gt                4047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0338P)^2^+147.8288P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4625
_refine_ls_number_parameters     398
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.005

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
Au1 Au 0.13535(9) 0.44605(5) 0.28175(3) 0.0547(3) Uani 1 1 d U . .
P1 P 0.5781(10) 0.7483(5) 0.0835(4) 0.101(2) Uani 1 1 d U . .
N1 N -0.0711(18) 0.5664(8) 0.2331(7) 0.053(3) Uani 1 1 d U . .
C1 C -0.086(3) 0.5934(11) 0.2954(9) 0.065(3) Uani 1 1 d U . .
F1 F 0.636(3) 0.6707(11) 0.0708(9) 0.149(6) Uani 1 1 d U . .
F2 F 0.516(2) 0.8254(11) 0.0914(11) 0.162(6) Uani 1 1 d U . .
N2 N -0.0187(17) 0.4956(8) 0.1596(7) 0.050(3) Uani 1 1 d U . .
C2 C 0.017(3) 0.6496(12) 0.3169(10) 0.078(4) Uani 1 1 d U . .
N3 N 0.259(2) 0.3828(12) 0.3450(9) 0.082(5) Uani 1 1 d DU . .
C3 C -0.007(3) 0.6754(13) 0.3758(11) 0.088(5) Uani 1 1 d U . .
H3 H 0.0491 0.7147 0.3926 0.106 Uiso 1 1 calc R . .
F3 F 0.440(3) 0.7337(13) 0.0384(12) 0.189(7) Uani 1 1 d U . .
C4 C -0.109(3) 0.6454(14) 0.4090(12) 0.092(5) Uani 1 1 d U . .
H4 H -0.1137 0.6617 0.4494 0.111 Uiso 1 1 calc R . .
F4 F 0.716(3) 0.7599(12) 0.1310(11) 0.175(7) Uani 1 1 d U . .
C5 C -0.205(3) 0.5933(14) 0.3866(11) 0.087(5) Uani 1 1 d U . .
H5 H -0.2772 0.5754 0.4098 0.105 Uiso 1 1 calc R . .
F5 F 0.669(3) 0.7849(13) 0.0371(10) 0.166(6) Uani 1 1 d U . .
F6 F 0.492(3) 0.7127(14) 0.1305(11) 0.183(7) Uani 1 1 d U . .
C6 C -0.192(3) 0.5660(13) 0.3260(11) 0.081(4) Uani 1 1 d U . .
C7 C 0.117(5) 0.691(2) 0.267(2) 0.158(10) Uani 1 1 d U . .
H7 H 0.1053 0.6719 0.2247 0.189 Uiso 1 1 calc R . .
C8 C 0.273(5) 0.666(2) 0.312(2) 0.177(12) Uani 1 1 d U . .
H8A H 0.3470 0.6504 0.2862 0.266 Uiso 1 1 calc R . .
H8B H 0.2509 0.6273 0.3388 0.266 Uiso 1 1 calc R . .
H8C H 0.3118 0.7073 0.3365 0.266 Uiso 1 1 calc R . .
C9 C 0.115(5) 0.7672(19) 0.273(2) 0.169(12) Uani 1 1 d U . .
H9A H 0.1847 0.7817 0.3080 0.254 Uiso 1 1 calc R . .
H9B H 0.0159 0.7829 0.2792 0.254 Uiso 1 1 calc R . .
H9C H 0.1436 0.7891 0.2360 0.254 Uiso 1 1 calc R . .
C10 C -0.294(3) 0.5028(16) 0.2999(14) 0.104(5) Uani 1 1 d U . .
H10 H -0.2666 0.4882 0.2593 0.125 Uiso 1 1 calc R . .
C11 C -0.293(4) 0.4394(18) 0.3396(18) 0.148(10) Uani 1 1 d U . .
H11A H -0.2221 0.4045 0.3275 0.221 Uiso 1 1 calc R . .
H11B H -0.3913 0.4180 0.3357 0.221 Uiso 1 1 calc R . .
H11C H -0.2643 0.4536 0.3820 0.221 Uiso 1 1 calc R . .
C12 C -0.464(4) 0.528(2) 0.2922(16) 0.136(9) Uani 1 1 d U . .
H12A H -0.5281 0.4868 0.2817 0.204 Uiso 1 1 calc R . .
H12B H -0.4801 0.5637 0.2597 0.204 Uiso 1 1 calc R . .
H12C H -0.4878 0.5489 0.3304 0.204 Uiso 1 1 calc R . .
C13 C 0.010(2) 0.5048(10) 0.2210(8) 0.046(3) Uani 1 1 d U . .
C14 C -0.148(2) 0.5928(11) 0.1793(8) 0.057(4) Uani 1 1 d U . .
H14 H -0.2109 0.6331 0.1751 0.068 Uiso 1 1 calc R . .
C15 C -0.113(2) 0.5489(11) 0.1339(9) 0.058(4) Uani 1 1 d U . .
H15 H -0.1476 0.5538 0.0919 0.069 Uiso 1 1 calc R . .
C16 C 0.038(2) 0.4380(12) 0.1251(9) 0.060(3) Uani 1 1 d U . .
C17 C 0.163(3) 0.4509(13) 0.0946(10) 0.069(4) Uani 1 1 d U . .
C18 C 0.208(3) 0.3928(13) 0.0591(10) 0.076(4) Uani 1 1 d U . .
H18 H 0.2911 0.3990 0.0380 0.091 Uiso 1 1 calc R . .
C19 C 0.133(3) 0.3265(14) 0.0538(11) 0.082(5) Uani 1 1 d U . .
H19 H 0.1634 0.2899 0.0284 0.098 Uiso 1 1 calc R . .
C20 C 0.011(3) 0.3157(13) 0.0876(11) 0.080(4) Uani 1 1 d U . .
H20 H -0.0382 0.2709 0.0859 0.096 Uiso 1 1 calc R . .
C21 C -0.038(3) 0.3718(12) 0.1236(10) 0.071(4) Uani 1 1 d U . .
C22 C 0.248(3) 0.5206(14) 0.0963(11) 0.084(5) Uani 1 1 d U . .
H22 H 0.2105 0.5506 0.1286 0.100 Uiso 1 1 calc R . .
C23 C 0.414(3) 0.5103(18) 0.1151(16) 0.123(9) Uani 1 1 d U . .
H23A H 0.4291 0.4768 0.1493 0.185 Uiso 1 1 calc R . .
H23B H 0.4588 0.5564 0.1275 0.185 Uiso 1 1 calc R . .
H23C H 0.4596 0.4913 0.0807 0.185 Uiso 1 1 calc R . .
C24 C 0.225(4) 0.5645(17) 0.0373(13) 0.118(8) Uani 1 1 d U . .
H24A H 0.2650 0.5381 0.0047 0.177 Uiso 1 1 calc R . .
H24B H 0.2762 0.6103 0.0436 0.177 Uiso 1 1 calc R . .
H24C H 0.1197 0.5729 0.0259 0.177 Uiso 1 1 calc R . .
C25 C -0.174(3) 0.3593(15) 0.1582(12) 0.087(5) Uani 1 1 d U . .
H25 H -0.1847 0.4024 0.1840 0.104 Uiso 1 1 calc R . .
C26 C -0.316(3) 0.3529(16) 0.1122(14) 0.108(8) Uani 1 1 d U . .
H26A H -0.3201 0.3922 0.0829 0.162 Uiso 1 1 calc R . .
H26B H -0.4029 0.3551 0.1343 0.162 Uiso 1 1 calc R . .
H26C H -0.3159 0.3073 0.0906 0.162 Uiso 1 1 calc R . .
C27 C -0.153(3) 0.2945(16) 0.2007(12) 0.104(7) Uani 1 1 d U . .
H27A H -0.1505 0.2509 0.1764 0.156 Uiso 1 1 calc R . .
H27B H -0.2359 0.2919 0.2251 0.156 Uiso 1 1 calc R . .
H27C H -0.0610 0.2993 0.2277 0.156 Uiso 1 1 calc R . .
C28 C 0.322(3) 0.3439(16) 0.3780(12) 0.091(6) Uani 1 1 d DU . .
C29 C 0.403(3) 0.2918(18) 0.4178(14) 0.122(9) Uani 1 1 d DU . .
H29A H 0.3338 0.2569 0.4312 0.183 Uiso 1 1 calc R . .
H29B H 0.4543 0.3162 0.4533 0.183 Uiso 1 1 calc R . .
H29C H 0.4747 0.2672 0.3957 0.183 Uiso 1 1 calc R . .
N4 N 0.959(6) 0.903(4) -0.031(3) 0.27(2) Uani 1 1 d DU . .
C30 C 0.854(8) 0.937(4) -0.033(4) 0.26(2) Uani 1 1 d DU . .
C31 C 0.709(6) 0.970(3) -0.035(3) 0.25(3) Uani 1 1 d DU . .
H31A H 0.6516 0.9586 -0.0744 0.377 Uiso 1 1 calc R . .
H31B H 0.7199 1.0214 -0.0308 0.377 Uiso 1 1 calc R . .
H31C H 0.6583 0.9507 -0.0021 0.377 Uiso 1 1 calc 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 0.0575(5) 0.0637(5) 0.0427(5) -0.0007(4) 0.0059(3) 0.0071(4)
P1 0.109(5) 0.101(5) 0.091(5) 0.004(4) 0.011(4) 0.010(4)
N1 0.076(8) 0.042(7) 0.043(5) 0.001(5) 0.011(5) 0.010(5)
C1 0.105(9) 0.045(8) 0.048(6) -0.007(6) 0.017(6) 0.021(6)
F1 0.189(15) 0.117(9) 0.140(13) -0.014(9) 0.018(11) 0.031(10)
F2 0.160(14) 0.128(9) 0.203(16) -0.021(10) 0.036(11) 0.040(10)
N2 0.068(7) 0.044(6) 0.042(5) 0.000(5) 0.016(5) 0.002(5)
C2 0.125(11) 0.047(9) 0.061(8) -0.008(7) 0.007(8) 0.012(7)
N3 0.069(11) 0.095(14) 0.079(12) 0.021(9) 0.000(9) 0.018(9)
C3 0.133(12) 0.059(10) 0.072(9) -0.020(8) 0.008(9) 0.010(9)
F3 0.180(13) 0.170(15) 0.194(14) 0.017(13) -0.075(11) -0.018(11)
C4 0.141(13) 0.068(11) 0.069(10) -0.012(8) 0.020(9) 0.020(9)
F4 0.176(12) 0.154(14) 0.176(13) -0.009(12) -0.061(10) 0.000(11)
C5 0.127(12) 0.068(10) 0.072(9) -0.005(8) 0.033(9) 0.017(9)
F5 0.185(14) 0.169(14) 0.158(13) 0.042(12) 0.075(10) 0.020(12)
F6 0.213(15) 0.188(15) 0.163(13) 0.024(12) 0.088(10) -0.009(13)
C6 0.111(10) 0.063(9) 0.074(8) -0.009(7) 0.033(7) 0.017(7)
C7 0.17(2) 0.115(18) 0.21(2) 0.03(2) 0.08(2) -0.020(19)
C8 0.165(17) 0.14(2) 0.24(3) 0.04(2) 0.07(2) -0.01(2)
C9 0.19(2) 0.111(17) 0.22(3) 0.05(2) 0.08(2) -0.02(2)
C10 0.127(12) 0.089(11) 0.099(12) -0.010(9) 0.027(11) -0.006(9)
C11 0.17(2) 0.097(16) 0.17(2) 0.022(14) 0.005(19) -0.027(15)
C12 0.127(13) 0.15(2) 0.13(2) -0.012(17) 0.016(17) 0.001(14)
C13 0.061(8) 0.040(7) 0.039(6) 0.004(5) 0.021(6) 0.002(6)
C14 0.075(9) 0.051(8) 0.045(7) 0.007(6) 0.013(7) 0.012(7)
C15 0.080(9) 0.047(8) 0.047(7) 0.004(6) 0.009(7) 0.005(7)
C16 0.077(8) 0.060(7) 0.043(7) -0.010(6) 0.011(6) 0.007(6)
C17 0.080(8) 0.075(8) 0.055(8) -0.008(7) 0.016(6) 0.007(7)
C18 0.092(10) 0.079(9) 0.060(9) -0.008(8) 0.023(8) 0.011(8)
C19 0.108(11) 0.072(9) 0.066(10) -0.015(9) 0.018(8) 0.013(9)
C20 0.104(11) 0.064(9) 0.074(10) -0.018(8) 0.014(8) 0.001(8)
C21 0.094(9) 0.063(7) 0.058(8) -0.012(7) 0.015(7) -0.002(7)
C22 0.089(10) 0.090(10) 0.074(10) -0.005(9) 0.015(9) -0.009(9)
C23 0.100(11) 0.123(19) 0.140(19) 0.003(16) -0.018(15) -0.014(13)
C24 0.133(18) 0.117(17) 0.100(15) 0.024(13) -0.005(14) -0.022(15)
C25 0.097(10) 0.085(11) 0.080(11) -0.004(8) 0.021(7) -0.013(9)
C26 0.106(13) 0.105(17) 0.111(17) 0.023(14) 0.003(11) -0.019(14)
C27 0.111(17) 0.120(17) 0.084(15) 0.020(11) 0.024(12) -0.014(14)
C28 0.078(12) 0.108(15) 0.085(13) 0.033(10) 0.005(10) 0.020(10)
C29 0.112(18) 0.14(2) 0.108(18) 0.058(15) -0.007(15) 0.026(15)
N4 0.28(6) 0.34(7) 0.19(3) 0.00(4) 0.09(5) -0.08(5)
C30 0.28(6) 0.33(6) 0.18(2) -0.02(4) 0.08(5) -0.09(5)
C31 0.28(6) 0.32(7) 0.17(3) -0.03(4) 0.07(5) -0.09(5)

_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
Au1 C13 1.953(18) . ?
Au1 N3 2.022(18) . ?
P1 F6 1.50(2) . ?
P1 F3 1.51(2) . ?
P1 F5 1.53(2) . ?
P1 F4 1.53(2) . ?
P1 F2 1.54(2) . ?
P1 F1 1.55(2) . ?
N1 C14 1.37(2) . ?
N1 C13 1.38(2) . ?
N1 C1 1.46(2) . ?
C1 C6 1.32(3) . ?
C1 C2 1.42(3) . ?
N2 C13 1.34(2) . ?
N2 C15 1.37(2) . ?
N2 C16 1.42(2) . ?
C2 C3 1.40(3) . ?
C2 C7 1.67(4) . ?
N3 C28 1.12(3) . ?
C3 C4 1.35(4) . ?
C4 C5 1.33(4) . ?
C5 C6 1.43(3) . ?
C6 C10 1.54(4) . ?
C7 C9 1.40(5) . ?
C7 C8 1.67(5) . ?
C10 C11 1.45(4) . ?
C10 C12 1.58(4) . ?
C14 C15 1.34(3) . ?
C16 C21 1.39(3) . ?
C16 C17 1.39(3) . ?
C17 C18 1.40(3) . ?
C17 C22 1.48(3) . ?
C18 C19 1.39(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.39(3) . ?
C21 C25 1.52(3) . ?
C22 C24 1.50(3) . ?
C22 C23 1.51(3) . ?
C25 C27 1.50(3) . ?
C25 C26 1.53(3) . ?
C28 C29 1.43(3) . ?
N4 C30 1.12(3) . ?
C30 C31 1.42(3) . ?

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
C13 Au1 N3 177.9(8) . . ?
F6 P1 F3 85.1(15) . . ?
F6 P1 F5 178.5(16) . . ?
F3 P1 F5 96.4(15) . . ?
F6 P1 F4 92.5(15) . . ?
F3 P1 F4 177.3(15) . . ?
F5 P1 F4 86.0(15) . . ?
F6 P1 F2 95.9(14) . . ?
F3 P1 F2 87.4(14) . . ?
F5 P1 F2 84.2(13) . . ?
F4 P1 F2 94.2(13) . . ?
F6 P1 F1 86.1(13) . . ?
F3 P1 F1 89.3(14) . . ?
F5 P1 F1 94.0(13) . . ?
F4 P1 F1 89.2(13) . . ?
F2 P1 F1 176.0(14) . . ?
C14 N1 C13 110.3(15) . . ?
C14 N1 C1 125.3(16) . . ?
C13 N1 C1 124.0(15) . . ?
C6 C1 C2 126(2) . . ?
C6 C1 N1 119(2) . . ?
C2 C1 N1 115(2) . . ?
C13 N2 C15 110.5(15) . . ?
C13 N2 C16 125.4(16) . . ?
C15 N2 C16 124.0(16) . . ?
C3 C2 C1 112(2) . . ?
C3 C2 C7 126(3) . . ?
C1 C2 C7 120(2) . . ?
C28 N3 Au1 175(2) . . ?
C4 C3 C2 123(3) . . ?
C5 C4 C3 123(3) . . ?
C4 C5 C6 118(3) . . ?
C1 C6 C5 118(2) . . ?
C1 C6 C10 122(2) . . ?
C5 C6 C10 120(2) . . ?
C9 C7 C8 104(4) . . ?
C9 C7 C2 112(3) . . ?
C8 C7 C2 89(3) . . ?
C11 C10 C6 115(3) . . ?
C11 C10 C12 104(3) . . ?
C6 C10 C12 110(2) . . ?
N2 C13 N1 104.5(15) . . ?
N2 C13 Au1 128.9(13) . . ?
N1 C13 Au1 126.5(12) . . ?
C15 C14 N1 106.2(17) . . ?
C14 C15 N2 108.5(17) . . ?
C21 C16 C17 124(2) . . ?
C21 C16 N2 117.1(18) . . ?
C17 C16 N2 118.9(19) . . ?
C16 C17 C18 116(2) . . ?
C16 C17 C22 125(2) . . ?
C18 C17 C22 120(2) . . ?
C19 C18 C17 123(2) . . ?
C18 C19 C20 119(2) . . ?
C21 C20 C19 120(2) . . ?
C16 C21 C20 118(2) . . ?
C16 C21 C25 123(2) . . ?
C20 C21 C25 119(2) . . ?
C17 C22 C24 115(2) . . ?
C17 C22 C23 113(2) . . ?
C24 C22 C23 109(2) . . ?
C27 C25 C21 112(2) . . ?
C27 C25 C26 112(2) . . ?
C21 C25 C26 110(2) . . ?
N3 C28 C29 177(3) . . ?
N4 C30 C31 171(10) . . ?

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
C14 N1 C1 C6 87(3) . . . . ?
C13 N1 C1 C6 -85(3) . . . . ?
C14 N1 C1 C2 -91(3) . . . . ?
C13 N1 C1 C2 96(2) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
N1 C1 C2 C3 177.3(19) . . . . ?
C6 C1 C2 C7 -166(3) . . . . ?
N1 C1 C2 C7 12(3) . . . . ?
C13 Au1 N3 C28 43(41) . . . . ?
C1 C2 C3 C4 5(4) . . . . ?
C7 C2 C3 C4 169(3) . . . . ?
C2 C3 C4 C5 -6(4) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C2 C1 C6 C5 -1(4) . . . . ?
N1 C1 C6 C5 -180(2) . . . . ?
C2 C1 C6 C10 -178(2) . . . . ?
N1 C1 C6 C10 4(4) . . . . ?
C4 C5 C6 C1 0(4) . . . . ?
C4 C5 C6 C10 177(2) . . . . ?
C3 C2 C7 C9 -30(5) . . . . ?
C1 C2 C7 C9 133(4) . . . . ?
C3 C2 C7 C8 74(4) . . . . ?
C1 C2 C7 C8 -123(3) . . . . ?
C1 C6 C10 C11 124(3) . . . . ?
C5 C6 C10 C11 -53(4) . . . . ?
C1 C6 C10 C12 -120(3) . . . . ?
C5 C6 C10 C12 64(3) . . . . ?
C15 N2 C13 N1 0(2) . . . . ?
C16 N2 C13 N1 -178.8(17) . . . . ?
C15 N2 C13 Au1 179.8(14) . . . . ?
C16 N2 C13 Au1 1(3) . . . . ?
C14 N1 C13 N2 1(2) . . . . ?
C1 N1 C13 N2 173.8(18) . . . . ?
C14 N1 C13 Au1 -179.2(14) . . . . ?
C1 N1 C13 Au1 -6(3) . . . . ?
N3 Au1 C13 N2 -88(22) . . . . ?
N3 Au1 C13 N1 92(22) . . . . ?
C13 N1 C14 C15 -1(2) . . . . ?
C1 N1 C14 C15 -174.1(19) . . . . ?
N1 C14 C15 N2 1(2) . . . . ?
C13 N2 C15 C14 -1(2) . . . . ?
C16 N2 C15 C14 178.2(18) . . . . ?
C13 N2 C16 C21 82(3) . . . . ?
C15 N2 C16 C21 -96(2) . . . . ?
C13 N2 C16 C17 -98(2) . . . . ?
C15 N2 C16 C17 83(3) . . . . ?
C21 C16 C17 C18 2(3) . . . . ?
N2 C16 C17 C18 -176.8(19) . . . . ?
C21 C16 C17 C22 -179(2) . . . . ?
N2 C16 C17 C22 2(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C22 C17 C18 C19 -178(2) . . . . ?
C17 C18 C19 C20 -3(4) . . . . ?
C18 C19 C20 C21 3(4) . . . . ?
C17 C16 C21 C20 -2(4) . . . . ?
N2 C16 C21 C20 176.8(19) . . . . ?
C17 C16 C21 C25 179(2) . . . . ?
N2 C16 C21 C25 -2(3) . . . . ?
C19 C20 C21 C16 0(4) . . . . ?
C19 C20 C21 C25 178(2) . . . . ?
C16 C17 C22 C24 -107(3) . . . . ?
C18 C17 C22 C24 71(3) . . . . ?
C16 C17 C22 C23 127(3) . . . . ?
C18 C17 C22 C23 -54(3) . . . . ?
C16 C21 C25 C27 -125(3) . . . . ?
C20 C21 C25 C27 56(3) . . . . ?
C16 C21 C25 C26 110(3) . . . . ?
C20 C21 C25 C26 -69(3) . . . . ?
Au1 N3 C28 C29 25(87) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.127