# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 Au F5 N2'
_chemical_formula_weight         714.47

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.703(3)
_cell_length_b                   11.939(5)
_cell_length_c                   15.079(6)
_cell_angle_alpha                71.471(7)
_cell_angle_beta                 86.857(7)
_cell_angle_gamma                76.382(7)
_cell_volume                     1277.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    5.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540333
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   (G.M.Sheldrick,SADABs,1996)

_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            11396
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.81
_reflns_number_total             5365
_reflns_number_gt                4626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/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         5365
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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
Au1 Au 0.86936(2) 0.379575(16) 0.378310(13) 0.03952(8) Uani 1 1 d . . .
C40 C 1.0399(7) 0.2149(5) 0.4377(4) 0.0439(11) Uani 1 1 d . . .
C21 C 0.6884(6) 0.5398(4) 0.3234(3) 0.0374(10) Uani 1 1 d . . .
N1 N 0.5967(6) 0.5596(4) 0.2446(3) 0.0468(10) Uani 1 1 d . . .
H1 H 0.5170 0.6263 0.2243 0.056 Uiso 1 1 calc R . .
N2 N 0.6493(5) 0.6261(4) 0.3652(3) 0.0398(9) Uani 1 1 d . . .
C1 C 0.6253(7) 0.4754(5) 0.1930(3) 0.0419(11) Uani 1 1 d . . .
C2 C 0.5944(8) 0.3633(5) 0.2317(4) 0.0503(13) Uani 1 1 d . . .
H2 H 0.5519 0.3412 0.2923 0.060 Uiso 1 1 calc R . .
C3 C 0.6259(8) 0.2800(5) 0.1816(4) 0.0492(12) Uani 1 1 d . . .
H3 H 0.6050 0.2031 0.2100 0.059 Uiso 1 1 calc R . .
C4 C 0.6874(6) 0.3093(4) 0.0908(3) 0.0407(11) Uani 1 1 d . . .
C5 C 0.7190(6) 0.4281(4) 0.0484(3) 0.0384(10) Uani 1 1 d . . .
C6 C 0.6874(6) 0.5124(5) 0.0995(3) 0.0408(11) Uani 1 1 d . . .
C7 C 0.7211(7) 0.6289(5) 0.0569(4) 0.0487(12) Uani 1 1 d . . .
H7 H 0.7026 0.6843 0.0900 0.058 Uiso 1 1 calc R . .
C8 C 0.7806(8) 0.6607(5) -0.0326(4) 0.0599(15) Uani 1 1 d . . .
H8 H 0.8022 0.7377 -0.0600 0.072 Uiso 1 1 calc R . .
C9 C 0.8091(8) 0.5796(5) -0.0831(4) 0.0538(14) Uani 1 1 d . . .
H9 H 0.8482 0.6035 -0.1442 0.065 Uiso 1 1 calc R . .
C10 C 0.7808(6) 0.4637(5) -0.0449(4) 0.0415(11) Uani 1 1 d . . .
C11 C 0.8186(7) 0.3740(5) -0.0977(4) 0.0424(11) Uani 1 1 d . . .
C12 C 0.7871(6) 0.2569(5) -0.0546(3) 0.0428(11) Uani 1 1 d . . .
C13 C 0.7223(7) 0.2214(4) 0.0381(3) 0.0426(11) Uani 1 1 d . . .
C14 C 0.6928(9) 0.1051(5) 0.0751(4) 0.0632(16) Uani 1 1 d . . .
H14 H 0.6492 0.0810 0.1353 0.076 Uiso 1 1 calc R . .
C15 C 0.7270(11) 0.0248(6) 0.0244(5) 0.077(2) Uani 1 1 d . . .
H15 H 0.7044 -0.0519 0.0513 0.092 Uiso 1 1 calc R . .
C16 C 0.7917(9) 0.0530(6) -0.0627(5) 0.0671(17) Uani 1 1 d . . .
H16 H 0.8151 -0.0038 -0.0946 0.081 Uiso 1 1 calc R . .
C17 C 0.8240(7) 0.1706(5) -0.1052(4) 0.0521(13) Uani 1 1 d . . .
C18 C 0.8944(8) 0.2047(7) -0.1959(4) 0.0626(17) Uani 1 1 d . . .
H18 H 0.9204 0.1493 -0.2291 0.075 Uiso 1 1 calc R . .
C19 C 0.9239(8) 0.3166(7) -0.2348(4) 0.0637(17) Uani 1 1 d . . .
H19 H 0.9728 0.3369 -0.2939 0.076 Uiso 1 1 calc R . .
C20 C 0.8821(7) 0.4028(6) -0.1874(4) 0.0545(14) Uani 1 1 d . . .
H20 H 0.8975 0.4809 -0.2170 0.065 Uiso 1 1 calc R . .
C31 C 0.5106(8) 0.7398(5) 0.3302(4) 0.0529(14) Uani 1 1 d . . .
H31A H 0.4104 0.7210 0.3063 0.063 Uiso 1 1 calc R . .
H31B H 0.4685 0.7678 0.3831 0.063 Uiso 1 1 calc R . .
C32 C 0.5600(11) 0.8361(5) 0.2604(5) 0.079(2) Uani 1 1 d . . .
H32A H 0.6649 0.8522 0.2808 0.118 Uiso 1 1 calc R . .
H32B H 0.4642 0.9073 0.2487 0.118 Uiso 1 1 calc R . .
H32C H 0.5848 0.8148 0.2041 0.118 Uiso 1 1 calc R . .
C33 C 0.7545(7) 0.6153(5) 0.4472(4) 0.0453(12) Uani 1 1 d . . .
H33A H 0.7753 0.6942 0.4417 0.054 Uiso 1 1 calc R . .
H33B H 0.8698 0.5606 0.4475 0.054 Uiso 1 1 calc R . .
C34 C 0.6648(9) 0.5689(7) 0.5393(4) 0.0691(18) Uani 1 1 d . . .
H34A H 0.5464 0.6185 0.5375 0.104 Uiso 1 1 calc R . .
H34B H 0.7329 0.5723 0.5894 0.104 Uiso 1 1 calc R . .
H34C H 0.6582 0.4865 0.5492 0.104 Uiso 1 1 calc R . .
C41 C 1.1671(8) 0.1575(5) 0.3880(4) 0.0557(14) Uani 1 1 d . . .
C42 C 1.2760(9) 0.0453(6) 0.4277(6) 0.071(2) Uani 1 1 d . . .
C43 C 1.2650(8) -0.0150(5) 0.5214(6) 0.0644(17) Uani 1 1 d . . .
C44 C 1.1458(8) 0.0370(5) 0.5729(4) 0.0576(15) Uani 1 1 d . . .
C45 C 1.0354(7) 0.1503(5) 0.5308(4) 0.0489(12) Uani 1 1 d . . .
F1 F 1.1853(6) 0.2115(4) 0.2966(3) 0.0924(14) Uani 1 1 d . . .
F2 F 1.3965(7) -0.0071(4) 0.3750(4) 0.1141(18) Uani 1 1 d . . .
F3 F 1.3726(6) -0.1262(3) 0.5593(4) 0.1048(16) Uani 1 1 d . . .
F4 F 1.1339(7) -0.0206(4) 0.6646(3) 0.0965(14) Uani 1 1 d . . .
F5 F 0.9173(5) 0.1975(3) 0.5867(2) 0.0753(10) Uani 1 1 d . . .


_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 C21 2.037(5) . ?
Au1 C40 2.046(5) . ?
C40 C45 1.373(8) . ?
C40 C41 1.387(7) . ?
C21 N2 1.340(6) . ?
C21 N1 1.341(6) . ?
N1 C1 1.429(6) . ?
N2 C33 1.470(6) . ?
N2 C31 1.479(7) . ?
C1 C2 1.352(8) . ?
C1 C6 1.429(7) . ?
C2 C3 1.400(8) . ?
C3 C4 1.388(7) . ?
C4 C5 1.431(7) . ?
C4 C13 1.477(7) . ?
C5 C6 1.423(7) . ?
C5 C10 1.423(7) . ?
C6 C7 1.414(7) . ?
C7 C8 1.365(8) . ?
C8 C9 1.385(9) . ?
C9 C10 1.384(8) . ?
C10 C11 1.496(7) . ?
C11 C20 1.378(8) . ?
C11 C12 1.414(7) . ?
C12 C13 1.424(7) . ?
C12 C17 1.437(7) . ?
C13 C14 1.391(8) . ?
C14 C15 1.378(9) . ?
C15 C16 1.346(10) . ?
C16 C17 1.420(9) . ?
C17 C18 1.415(9) . ?
C18 C19 1.345(10) . ?
C19 C20 1.400(9) . ?
C31 C32 1.403(9) . ?
C33 C34 1.516(8) . ?
C41 F1 1.338(7) . ?
C41 C42 1.368(9) . ?
C42 F2 1.358(7) . ?
C42 C43 1.375(10) . ?
C43 C44 1.338(9) . ?
C43 F3 1.352(6) . ?
C44 F4 1.344(7) . ?
C44 C45 1.388(8) . ?
C45 F5 1.354(6) . ?

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
C21 Au1 C40 176.82(18) . . ?
C45 C40 C41 114.0(5) . . ?
C45 C40 Au1 122.5(4) . . ?
C41 C40 Au1 123.5(4) . . ?
N2 C21 N1 117.3(4) . . ?
N2 C21 Au1 122.6(4) . . ?
N1 C21 Au1 119.9(3) . . ?
C21 N1 C1 123.1(4) . . ?
C21 N2 C33 120.3(4) . . ?
C21 N2 C31 123.9(4) . . ?
C33 N2 C31 115.6(4) . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 N1 120.8(5) . . ?
C6 C1 N1 118.4(5) . . ?
C1 C2 C3 120.6(5) . . ?
C4 C3 C2 121.7(5) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C13 121.9(5) . . ?
C5 C4 C13 119.8(4) . . ?
C6 C5 C10 119.2(5) . . ?
C6 C5 C4 119.9(4) . . ?
C10 C5 C4 120.9(4) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 C1 122.3(5) . . ?
C5 C6 C1 118.6(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 C9 120.6(5) . . ?
C10 C9 C8 121.6(5) . . ?
C9 C10 C5 118.9(5) . . ?
C9 C10 C11 121.8(5) . . ?
C5 C10 C11 119.2(5) . . ?
C20 C11 C12 119.3(5) . . ?
C20 C11 C10 121.7(5) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 C17 119.1(5) . . ?
C13 C12 C17 118.9(5) . . ?
C14 C13 C12 118.5(5) . . ?
C14 C13 C4 122.5(5) . . ?
C12 C13 C4 119.0(4) . . ?
C15 C14 C13 121.2(6) . . ?
C16 C15 C14 122.6(6) . . ?
C15 C16 C17 119.2(6) . . ?
C18 C17 C16 121.7(6) . . ?
C18 C17 C12 118.8(6) . . ?
C16 C17 C12 119.5(5) . . ?
C19 C18 C17 120.7(6) . . ?
C18 C19 C20 120.9(5) . . ?
C11 C20 C19 121.2(6) . . ?
C32 C31 N2 117.1(5) . . ?
N2 C33 C34 113.3(4) . . ?
F1 C41 C42 117.3(6) . . ?
F1 C41 C40 119.7(5) . . ?
C42 C41 C40 123.0(6) . . ?
F2 C42 C41 120.3(7) . . ?
F2 C42 C43 119.5(6) . . ?
C41 C42 C43 120.3(6) . . ?
C44 C43 F3 121.4(7) . . ?
C44 C43 C42 119.2(5) . . ?
F3 C43 C42 119.4(7) . . ?
C43 C44 F4 119.9(6) . . ?
C43 C44 C45 119.5(6) . . ?
F4 C44 C45 120.6(6) . . ?
F5 C45 C40 119.4(5) . . ?
F5 C45 C44 116.6(5) . . ?
C40 C45 C44 124.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.81
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.122
_database_code_depnum_ccdc_archive 'CCDC 970735'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 Au F4 N2 O'
_chemical_formula_weight         768.58

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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)/c

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                   12.312(3)
_cell_length_b                   18.978(4)
_cell_length_c                   13.736(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.512(4)
_cell_angle_gamma                90.00
_cell_volume                     3077.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744209
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   '(G.M. Sheldrick,SADABS,1996)'

_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            26339
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.44
_reflns_number_total             6310
_reflns_number_gt                3571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0704P)²+4.4304P] where P=(Fo²+2Fc²)/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         6310
_refine_ls_number_parameters     380
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Au1 Au 0.82585(3) 0.20418(2) 0.64968(3) 0.07019(17) Uani 1 1 d . . .
C21 C 0.7361(8) 0.2144(5) 0.5002(7) 0.072(3) Uani 1 1 d . . .
C40 C 0.9213(8) 0.1929(6) 0.7977(7) 0.070(3) Uani 1 1 d . . .
N1 N 0.6835(7) 0.2745(5) 0.4661(6) 0.076(2) Uani 1 1 d . . .
H1 H 0.6460 0.2763 0.4029 0.091 Uiso 1 1 calc R . .
C1 C 0.6843(7) 0.3366(5) 0.5261(6) 0.062(2) Uani 1 1 d . . .
C2 C 0.7822(8) 0.3724(5) 0.5662(7) 0.071(2) Uani 1 1 d . . .
H2 H 0.8495 0.3553 0.5572 0.086 Uiso 1 1 calc R . .
C3 C 0.7833(8) 0.4347(5) 0.6210(6) 0.067(2) Uani 1 1 d . . .
H3 H 0.8512 0.4584 0.6482 0.080 Uiso 1 1 calc R . .
C4 C 0.6850(7) 0.4611(4) 0.6349(5) 0.057(2) Uani 1 1 d . . .
C5 C 0.5812(7) 0.4248(5) 0.5926(5) 0.056(2) Uani 1 1 d . . .
C6 C 0.5815(7) 0.3611(5) 0.5382(5) 0.060(2) Uani 1 1 d . . .
C7 C 0.4783(7) 0.3223(5) 0.5003(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.4781 0.2786 0.4697 0.070 Uiso 1 1 calc R . .
C8 C 0.3795(8) 0.3512(6) 0.5103(7) 0.082(3) Uani 1 1 d . . .
H8 H 0.3114 0.3276 0.4830 0.098 Uiso 1 1 calc R . .
C9 C 0.3793(8) 0.4145(6) 0.5603(7) 0.073(3) Uani 1 1 d . . .
H9 H 0.3107 0.4330 0.5642 0.088 Uiso 1 1 calc R . .
C10 C 0.4783(8) 0.4512(5) 0.6047(6) 0.062(2) Uani 1 1 d . . .
C11 C 0.4793(8) 0.5160(5) 0.6644(7) 0.068(2) Uani 1 1 d . . .
C12 C 0.5828(9) 0.5524(5) 0.7059(6) 0.065(2) Uani 1 1 d . . .
C13 C 0.6829(8) 0.5280(5) 0.6912(6) 0.068(2) Uani 1 1 d . . .
C14 C 0.7829(10) 0.5674(6) 0.7302(8) 0.093(3) Uani 1 1 d . . .
H14 H 0.8509 0.5517 0.7211 0.112 Uiso 1 1 calc R . .
C15 C 0.7796(13) 0.6297(7) 0.7824(9) 0.112(4) Uani 1 1 d . . .
H15 H 0.8456 0.6560 0.8068 0.134 Uiso 1 1 calc R . .
C16 C 0.6837(16) 0.6524(7) 0.7981(9) 0.115(5) Uani 1 1 d . . .
H16 H 0.6843 0.6938 0.8346 0.138 Uiso 1 1 calc R . .
C17 C 0.5835(12) 0.6159(6) 0.7614(7) 0.087(3) Uani 1 1 d . . .
C18 C 0.4821(15) 0.6394(7) 0.7762(9) 0.115(5) Uani 1 1 d . . .
H18 H 0.4821 0.6808 0.8125 0.137 Uiso 1 1 calc R . .
C19 C 0.3857(14) 0.6046(8) 0.7402(11) 0.113(4) Uani 1 1 d . . .
H19 H 0.3199 0.6210 0.7530 0.135 Uiso 1 1 calc R . .
C20 C 0.3827(11) 0.5422(7) 0.6820(8) 0.098(3) Uani 1 1 d . . .
H20 H 0.3142 0.5188 0.6555 0.117 Uiso 1 1 calc R . .
C31 C 0.6672(10) 0.1710(8) 0.3258(8) 0.101(4) Uani 1 1 d . . .
H31A H 0.6937 0.1350 0.2879 0.122 Uiso 1 1 calc R . .
H31B H 0.6855 0.2165 0.3024 0.122 Uiso 1 1 calc R . .
C32 C 0.5414(11) 0.1652(8) 0.3024(10) 0.123(5) Uani 1 1 d . . .
H32A H 0.5220 0.1201 0.3243 0.185 Uiso 1 1 calc R . .
H32B H 0.5076 0.1701 0.2306 0.185 Uiso 1 1 calc R . .
H32C H 0.5137 0.2018 0.3374 0.185 Uiso 1 1 calc R . .
N2 N 0.7283(8) 0.1636(5) 0.4333(6) 0.097(3) Uani 1 1 d GU . .
C33 C 0.7824(12) 0.0960(6) 0.4644(10) 0.199(10) Uani 1 1 d GU . .
H33A H 0.8324 0.1009 0.5302 0.239 Uiso 1 1 d G . .
H33B H 0.8262 0.0852 0.4167 0.239 Uiso 1 1 d G . .
C34 C 0.699(2) 0.0373(6) 0.462(2) 0.335(19) Uani 1 1 d GU . .
H34A H 0.7231 0.0113 0.5208 0.502 Uiso 1 1 d G . .
H34B H 0.6927 0.0091 0.4020 0.502 Uiso 1 1 d G . .
H34C H 0.6249 0.0586 0.4553 0.502 Uiso 1 1 d G . .
C41 C 0.9614(9) 0.1276(7) 0.8401(8) 0.089(3) Uani 1 1 d . . .
C42 C 1.0327(10) 0.1213(8) 0.9376(10) 0.101(4) Uani 1 1 d . . .
C43 C 1.0690(9) 0.1785(9) 0.9994(9) 0.095(4) Uani 1 1 d . . .
C44 C 1.0262(10) 0.2440(8) 0.9567(9) 0.092(3) Uani 1 1 d . . .
C45 C 0.9595(8) 0.2479(6) 0.8615(7) 0.075(3) Uani 1 1 d . . .
F1 F 0.9306(7) 0.0679(4) 0.7845(6) 0.129(3) Uani 1 1 d . . .
F2 F 1.0700(7) 0.0561(5) 0.9718(6) 0.149(3) Uani 1 1 d . . .
F3 F 1.0616(8) 0.3002(4) 1.0157(6) 0.142(3) Uani 1 1 d . . .
F4 F 0.9298(6) 0.3139(4) 0.8280(5) 0.110(2) Uani 1 1 d . . .
O1 O 1.1453(7) 0.1722(7) 1.0937(6) 0.131(3) Uani 1 1 d . . .
C46 C 1.1008(11) 0.1466(9) 1.1687(8) 0.153(6) Uani 1 1 d GU . .
H46A H 1.0839 0.0967 1.1606 0.184 Uiso 1 1 d G . .
H46B H 1.0333 0.1722 1.1707 0.184 Uiso 1 1 d G . .
C47 C 1.1979(14) 0.1612(9) 1.2603(9) 0.263(13) Uani 1 1 d GU . .
H47A H 1.2668 0.1652 1.2396 0.316 Uiso 1 1 d G . .
H47B H 1.1854 0.2060 1.2893 0.316 Uiso 1 1 d G . .
C48 C 1.2140(14) 0.1054(8) 1.3398(11) 0.287(15) Uani 1 1 d GU . .
H48A H 1.2269 0.0606 1.3109 0.344 Uiso 1 1 d G . .
H48B H 1.1450 0.1012 1.3602 0.344 Uiso 1 1 d G . .
C49 C 1.3109(14) 0.1202(12) 1.4315(9) 0.242(12) Uani 1 1 d GU . .
H49A H 1.3773 0.0962 1.4255 0.363 Uiso 1 1 d G . .
H49B H 1.2925 0.1039 1.4911 0.363 Uiso 1 1 d G . .
H49C H 1.3249 0.1700 1.4368 0.363 Uiso 1 1 d G . .


_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 C21 2.045(10) . ?
Au1 C40 2.050(9) . ?
C21 N2 1.316(12) . ?
C21 N1 1.329(12) . ?
C40 C45 1.358(13) . ?
C40 C41 1.399(15) . ?
N1 C1 1.437(12) . ?
C1 C2 1.358(12) . ?
C1 C6 1.402(12) . ?
C2 C3 1.399(12) . ?
C3 C4 1.373(11) . ?
C4 C5 1.422(11) . ?
C4 C13 1.490(12) . ?
C5 C10 1.414(11) . ?
C5 C6 1.422(12) . ?
C6 C7 1.433(11) . ?
C7 C8 1.376(13) . ?
C8 C9 1.385(14) . ?
C9 C10 1.385(12) . ?
C10 C11 1.477(13) . ?
C11 C20 1.373(13) . ?
C11 C12 1.419(13) . ?
C12 C13 1.384(13) . ?
C12 C17 1.425(13) . ?
C13 C14 1.409(14) . ?
C14 C15 1.389(16) . ?
C15 C16 1.332(18) . ?
C16 C17 1.379(17) . ?
C17 C18 1.394(17) . ?
C18 C19 1.325(18) . ?
C19 C20 1.424(17) . ?
C31 N2 1.461(13) . ?
C31 C32 1.493(16) . ?
N2 C33 1.4522 . ?
C33 C34 1.5054 . ?
C41 F1 1.358(13) . ?
C41 C42 1.382(15) . ?
C42 F2 1.356(14) . ?
C42 C43 1.373(17) . ?
C43 O1 1.373(13) . ?
C43 C44 1.410(18) . ?
C44 F3 1.335(13) . ?
C44 C45 1.335(14) . ?
C45 F4 1.349(12) . ?
O1 C46 1.384(15) . ?
C46 C47 1.4943 . ?
C47 C48 1.4934 . ?
C48 C49 1.4955 . ?

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
C21 Au1 C40 177.8(4) . . ?
N2 C21 N1 116.7(9) . . ?
N2 C21 Au1 122.9(8) . . ?
N1 C21 Au1 120.4(7) . . ?
C45 C40 C41 113.3(10) . . ?
C45 C40 Au1 123.7(8) . . ?
C41 C40 Au1 122.7(8) . . ?
C21 N1 C1 125.3(8) . . ?
C2 C1 C6 120.8(8) . . ?
C2 C1 N1 120.3(8) . . ?
C6 C1 N1 118.8(8) . . ?
C1 C2 C3 120.9(9) . . ?
C4 C3 C2 120.6(9) . . ?
C3 C4 C5 119.4(8) . . ?
C3 C4 C13 121.9(8) . . ?
C5 C4 C13 118.6(8) . . ?
C10 C5 C4 120.8(8) . . ?
C10 C5 C6 119.9(8) . . ?
C4 C5 C6 119.3(8) . . ?
C1 C6 C5 118.9(8) . . ?
C1 C6 C7 121.5(8) . . ?
C5 C6 C7 119.5(8) . . ?
C8 C7 C6 118.5(9) . . ?
C7 C8 C9 121.5(9) . . ?
C8 C9 C10 121.9(9) . . ?
C9 C10 C5 118.5(9) . . ?
C9 C10 C11 122.0(9) . . ?
C5 C10 C11 119.5(8) . . ?
C20 C11 C12 118.5(10) . . ?
C20 C11 C10 121.9(10) . . ?
C12 C11 C10 119.6(8) . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 C17 119.4(10) . . ?
C11 C12 C17 119.6(10) . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 C4 120.5(8) . . ?
C14 C13 C4 120.5(9) . . ?
C15 C14 C13 119.9(12) . . ?
C16 C15 C14 121.1(13) . . ?
C15 C16 C17 121.4(12) . . ?
C16 C17 C18 122.1(13) . . ?
C16 C17 C12 119.3(12) . . ?
C18 C17 C12 118.7(12) . . ?
C19 C18 C17 122.0(13) . . ?
C18 C19 C20 120.1(13) . . ?
C11 C20 C19 121.0(13) . . ?
N2 C31 C32 114.5(11) . . ?
C21 N2 C33 120.3(10) . . ?
C21 N2 C31 123.3(10) . . ?
C33 N2 C31 116.4(9) . . ?
N2 C33 C34 113.2 . . ?
F1 C41 C42 118.2(12) . . ?
F1 C41 C40 119.7(10) . . ?
C42 C41 C40 122.1(12) . . ?
F2 C42 C43 119.3(12) . . ?
F2 C42 C41 118.2(13) . . ?
C43 C42 C41 122.4(13) . . ?
C42 C43 O1 121.9(14) . . ?
C42 C43 C44 115.0(11) . . ?
O1 C43 C44 123.0(13) . . ?
F3 C44 C45 123.7(13) . . ?
F3 C44 C43 115.6(11) . . ?
C45 C44 C43 120.6(12) . . ?
C44 C45 F4 114.7(10) . . ?
C44 C45 C40 126.4(12) . . ?
F4 C45 C40 118.9(9) . . ?
C43 O1 C46 115.1(9) . . ?
O1 C46 C47 99.8(9) . . ?
C48 C47 C46 113.1 . . ?
C47 C48 C49 113.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.112













_database_code_depnum_ccdc_archive 'CCDC 970736'
