# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jose M Lopez-de-Luzuriaga'
_publ_contact_author_email       JOSEMARIA.LOPEZ@UNIRIOJA.ES

_publ_section_title              
;
Unsupported Au(I)...Cu(I) interactions: influence of
nitrile ligands and aurophilicity on the structure and luminescence.
;
_publ_requested_category         FM
loop_
_publ_author_name
'Jose M Lopez-de-Luzuriaga'
'Eduardo J. Fernandez'
'Antonio Laguna'
'Miguel Monge'
;
M.Montiel
;
'M. Elena Olmos'
'Maria Rodriguez-Castillo'

# Attachment 'structures1-3.cif'

#Title: Unsupported Au(I)...Cu(I) interactions: influence of nitrile ligands and
# aurophilicity on the structure and luminescence.
#Authors: Eduardo J. Fernandez, Jose M. Lopez-de-Luzuriaga,Miguel Monge,
# Manuel Montiel^a^, M. Elena Olmos^a^, Maria Rodriguez-Castillo^a^,
# Antonio Laguna^b^. E-mail: josemaria.lopez@unirioja.es.
#Adress: Departamento de Quimica. Universidad de La Rioja. Grupo de Sintesis
# Quimica de La Rioja, UA-CSIC. Complejo Cientifico Tecnologico
# 26001 Logroo (Spain).
# ^b^ Departamento de Quimica Inorganica. Instituto de Ciencia de
# Materiales de Aragon, Universidad de Zaragoza-CSIC. 50009
# Zaragoza (Spain).

#Complex 1 in the paper:

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-05-26 at 10:19:42
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\rayosx\wingx\files\archive.dat
# CIF files read : ele71 absorb import struct

data_ele71
_database_code_depnum_ccdc_archive 'CCDC 708198'

_audit_creation_date             2009-05-26T10:19:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'MM-69 (tol/hexano) en P-1'
_chemical_formula_moiety         'C16 H6 Au Cu F10 N2'
_chemical_formula_sum            'C16 H6 Au Cu F10 N2'
_chemical_formula_weight         676.73
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.69030(10)
_cell_length_b                   7.6776(2)
_cell_length_c                   8.7851(2)
_cell_angle_alpha                84.411(2)
_cell_angle_beta                 88.645(2)
_cell_angle_gamma                79.2180(10)
_cell_volume                     441.170(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7308
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      35.64
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_T_max  0.1939

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.008574
_diffrn_orient_matrix_ub_12      -0.1244763
_diffrn_orient_matrix_ub_13      0.0412498
_diffrn_orient_matrix_ub_21      -0.1189038
_diffrn_orient_matrix_ub_22      0.0030269
_diffrn_orient_matrix_ub_23      -0.0677133
_diffrn_orient_matrix_ub_31      0.0945544
_diffrn_orient_matrix_ub_32      -0.0472807
_diffrn_orient_matrix_ub_33      -0.0824313
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_number            10897
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         35.64
_diffrn_reflns_theta_full        35.64
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             4070
_reflns_number_gt                4057
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0436P)^2^+0.4290P] where P=(Fo^2^+2Fc^2^)/3'
#_atom_sites_solution_primary Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#_refine_ls_hydrogen_treatment riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4057
_refine_ls_number_parameters     268
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.092
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_diff_density_max         2.252
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au Au 0.21882(7) 0.49909(7) 0.49813(6) 0.02723(5) Uani 1 1 d . . .
Cu Cu -0.22001(16) 0.50038(14) 0.50199(13) 0.0426(2) Uani 1 1 d . . .
C1 C 0.0952(15) 0.5447(11) 0.7113(14) 0.024(2) Uani 1 1 d DU . .
C2 C 0.0621(14) 0.4073(18) 0.8136(13) 0.029(3) Uani 1 1 d DU . .
C3 C -0.0073(17) 0.4372(18) 0.9610(13) 0.029(2) Uani 1 1 d DU . .
C4 C -0.0447(16) 0.6029(12) 1.0090(14) 0.029(2) Uani 1 1 d DU . .
C5 C -0.003(2) 0.7389(18) 0.9071(15) 0.028(2) Uani 1 1 d DU . .
C6 C 0.051(2) 0.7140(16) 0.7587(13) 0.027(2) Uani 1 1 d DU . .
F1 F 0.0828(13) 0.2423(12) 0.7740(12) 0.0390(19) Uani 1 1 d DU . .
F2 F -0.0476(14) 0.2976(14) 1.0624(11) 0.044(3) Uani 1 1 d DU . .
F3 F -0.1241(16) 0.6372(15) 1.1485(12) 0.041(3) Uani 1 1 d DU . .
F4 F -0.0615(15) 0.9103(12) 0.9516(11) 0.042(2) Uani 1 1 d DU . .
F5 F 0.0910(14) 0.8564(12) 0.6670(10) 0.038(2) Uani 1 1 d DU . .
C11 C 0.3382(18) 0.4563(11) 0.2877(16) 0.029(3) Uani 1 1 d DU . .
C12 C 0.3889(15) 0.5884(15) 0.1791(13) 0.028(2) Uani 1 1 d DU . .
C13 C 0.4677(16) 0.5645(16) 0.0348(14) 0.0252(18) Uani 1 1 d DU . .
C14 C 0.5062(19) 0.3902(10) -0.0087(15) 0.025(2) Uiso 1 1 d DU . .
C15 C 0.4740(19) 0.2455(16) 0.0916(14) 0.0232(18) Uani 1 1 d DU . .
C16 C 0.3757(19) 0.2893(15) 0.2285(14) 0.025(2) Uani 1 1 d DU . .
F6 F 0.3476(14) 0.7627(11) 0.2146(11) 0.040(2) Uani 1 1 d DU . .
F7 F 0.4985(13) 0.7003(11) -0.0600(11) 0.036(2) Uani 1 1 d DU . .
F8 F 0.5735(14) 0.3643(15) -0.1508(12) 0.036(2) Uani 1 1 d DU . .
F9 F 0.4898(15) 0.0857(13) 0.0478(13) 0.044(2) Uani 1 1 d DU . .
F10 F 0.3519(16) 0.1438(12) 0.3239(10) 0.043(2) Uani 1 1 d DU . .
N1 N -0.386(2) 0.7217(19) 0.5556(17) 0.039(3) Uani 1 1 d U . .
C21 C -0.4105(18) 0.8554(19) 0.6037(16) 0.0243(19) Uani 1 1 d U . .
C22 C -0.497(3) 1.020(2) 0.6829(19) 0.040(4) Uani 1 1 d U . .
H22A H -0.5208 1.1222 0.6086 0.06 Uiso 1 1 calc R . .
H22B H -0.4015 1.0377 0.7575 0.06 Uiso 1 1 calc R . .
H22C H -0.6225 1.0054 0.7327 0.06 Uiso 1 1 calc R . .
N2 N -0.200(2) 0.274(2) 0.4329(17) 0.040(3) Uani 1 1 d U . .
C31 C -0.1177(19) 0.148(2) 0.3768(16) 0.025(2) Uani 1 1 d U . .
C32 C -0.075(3) -0.017(2) 0.317(2) 0.040(4) Uani 1 1 d U . .
H32A H 0.026 -0.0961 0.3793 0.06 Uiso 1 1 calc R . .
H32B H -0.0237 -0.0018 0.2146 0.06 Uiso 1 1 calc R . .
H32C H -0.1965 -0.0657 0.3166 0.06 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
Au 0.03047(9) 0.02658(8) 0.02477(8) -0.00466(5) -0.00124(5) -0.00436(6)
Cu 0.0595(6) 0.0287(4) 0.0383(4) -0.0108(3) 0.0067(6) -0.0020(5)
C1 0.020(5) 0.028(4) 0.023(5) -0.002(4) 0.001(4) -0.004(4)
C2 0.024(5) 0.031(4) 0.033(5) 0.000(4) 0.011(4) -0.010(4)
C3 0.024(4) 0.038(4) 0.024(4) 0.007(3) -0.001(3) -0.011(4)
C4 0.016(3) 0.046(4) 0.025(3) -0.003(2) 0.000(3) -0.004(2)
C5 0.019(4) 0.031(4) 0.032(4) -0.011(3) -0.003(3) 0.001(3)
C6 0.032(5) 0.029(4) 0.021(4) -0.003(3) -0.004(3) -0.007(4)
F1 0.036(4) 0.032(4) 0.050(5) -0.007(3) 0.009(3) -0.008(3)
F2 0.044(5) 0.054(5) 0.038(4) 0.011(4) 0.009(3) -0.029(4)
F3 0.047(5) 0.052(6) 0.027(4) -0.012(4) 0.006(4) -0.011(4)
F4 0.064(6) 0.031(4) 0.032(5) -0.015(4) 0.008(4) -0.011(4)
F5 0.058(5) 0.029(4) 0.029(4) 0.003(3) -0.013(3) -0.014(3)
C11 0.035(7) 0.022(4) 0.030(6) -0.004(4) -0.006(5) -0.002(4)
C12 0.027(5) 0.020(4) 0.034(5) -0.005(3) -0.009(4) 0.006(3)
C13 0.010(3) 0.024(3) 0.040(5) 0.001(3) 0.002(3) -0.002(2)
C15 0.019(4) 0.023(3) 0.025(3) 0.000(2) -0.004(2) 0.003(3)
C16 0.025(4) 0.022(4) 0.028(4) 0.002(3) -0.006(3) -0.002(3)
F6 0.055(5) 0.017(3) 0.044(5) -0.004(3) 0.011(4) 0.001(3)
F7 0.032(3) 0.031(3) 0.039(4) 0.009(3) -0.001(3) 0.006(3)
F8 0.027(3) 0.052(6) 0.029(4) -0.004(4) 0.005(3) -0.010(3)
F9 0.054(5) 0.035(4) 0.045(6) -0.017(4) 0.001(4) -0.006(4)
F10 0.075(6) 0.024(4) 0.030(4) -0.004(3) 0.020(4) -0.012(4)
N1 0.050(5) 0.031(5) 0.038(6) -0.011(4) -0.004(4) -0.008(4)
C21 0.020(4) 0.029(3) 0.023(4) 0.001(3) 0.010(3) -0.006(3)
C22 0.058(9) 0.026(6) 0.031(7) -0.003(5) 0.008(6) 0.006(5)
N2 0.049(5) 0.036(5) 0.036(5) -0.010(4) -0.003(4) -0.011(4)
C31 0.019(4) 0.035(4) 0.024(4) -0.003(3) 0.005(3) -0.011(3)
C32 0.049(8) 0.035(7) 0.034(8) -0.009(6) 0.009(6) 0.001(5)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Au C11 2.028(14) . ?
Au C1 2.064(12) . ?
Au Cu 2.9335(11) . ?
Cu N2 1.875(15) . ?
Cu N1 1.941(14) . ?
C1 C2 1.365(14) . ?
C1 C6 1.381(13) . ?
C2 F1 1.328(15) . ?
C2 C3 1.391(16) . ?
C3 C4 1.356(15) . ?
C3 F2 1.388(14) . ?
C4 F3 1.354(16) . ?
C4 C5 1.374(16) . ?
C5 C6 1.365(17) . ?
C5 F4 1.392(14) . ?
C6 F5 1.358(14) . ?
C11 C12 1.406(15) . ?
C11 C16 1.408(14) . ?
C12 C13 1.378(17) . ?
C12 F6 1.380(12) . ?
C13 F7 1.314(14) . ?
C13 C14 1.403(13) . ?
C14 F8 1.337(16) . ?
C14 C15 1.395(13) . ?
C15 F9 1.305(14) . ?
C15 C16 1.397(16) . ?
C16 F10 1.361(13) . ?
N1 C21 1.13(2) . ?
C21 C22 1.52(2) . ?
N2 C31 1.17(2) . ?
C31 C32 1.39(2) . ?

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
C11 Au C1 179.4(5) . . ?
C11 Au Cu 110.7(3) . . ?
C1 Au Cu 69.0(3) . . ?
N2 Cu N1 149.8(8) . . ?
N2 Cu Au 95.9(5) . . ?
N1 Cu Au 114.1(4) . . ?
C2 C1 C6 117.2(13) . . ?
C2 C1 Au 121.2(8) . . ?
C6 C1 Au 121.6(8) . . ?
F1 C2 C1 121.5(11) . . ?
F1 C2 C3 117.4(11) . . ?
C1 C2 C3 121.0(12) . . ?
C4 C3 F2 117.7(10) . . ?
C4 C3 C2 121.7(11) . . ?
F2 C3 C2 120.5(12) . . ?
F3 C4 C3 122.8(9) . . ?
F3 C4 C5 120.4(9) . . ?
C3 C4 C5 116.8(12) . . ?
C6 C5 C4 122.1(12) . . ?
C6 C5 F4 120.3(12) . . ?
C4 C5 F4 116.1(11) . . ?
F5 C6 C5 117.7(11) . . ?
F5 C6 C1 120.8(10) . . ?
C5 C6 C1 120.7(12) . . ?
C12 C11 C16 110.6(13) . . ?
C12 C11 Au 125.3(8) . . ?
C16 C11 Au 124.1(9) . . ?
C13 C12 F6 115.0(11) . . ?
C13 C12 C11 126.8(11) . . ?
F6 C12 C11 118.1(11) . . ?
F7 C13 C12 121.2(11) . . ?
F7 C13 C14 121.5(10) . . ?
C12 C13 C14 117.3(12) . . ?
F8 C14 C15 119.8(9) . . ?
F8 C14 C13 118.5(10) . . ?
C15 C14 C13 121.7(13) . . ?
F9 C15 C14 122.2(11) . . ?
F9 C15 C16 120.8(11) . . ?
C14 C15 C16 115.2(11) . . ?
F10 C16 C15 113.0(10) . . ?
F10 C16 C11 118.1(11) . . ?
C15 C16 C11 127.6(12) . . ?
C21 N1 Cu 153.6(14) . . ?
N1 C21 C22 164.6(14) . . ?
C31 N2 Cu 154.8(13) . . ?
N2 C31 C32 163.2(15) . . ?

####################################################################END

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-10-24 at 09:58:01
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\rayosx\wingx\files\archive.dat
# CIF files read : mm77

data_mm77
_database_code_depnum_ccdc_archive 'CCDC 708199'

_audit_creation_date             2008-10-24T09:58:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C52 H20 Au2 Cu2 F20 N4'
_chemical_formula_sum            'C52 H20 Au2 Cu2 F20 N4'
_chemical_formula_weight         1601.73

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_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                   13.4230(10)
_cell_length_b                   13.4590(10)
_cell_length_c                   16.492(2)
_cell_angle_alpha                101.795(6)
_cell_angle_beta                 98.641(7)
_cell_angle_gamma                119.560(6)
_cell_volume                     2424.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10763
_cell_measurement_theta_min      5.1
_cell_measurement_theta_max      26.73

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'prismatic block'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_special_details           
;
'multi-scan form symmetry-related measurements'
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_absorpt_correction_T_min  0.3647
_exptl_absorpt_correction_T_max  0.4863

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scan'
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_number            39910
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             10180
_reflns_number_gt                8815
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Nonius Kappa CCD'
_computing_cell_refinement       'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_computing_publication_material  SHELXL-97

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0253P)^2^+54.6735P] 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 riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     721
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.312
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.221

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.08757(3) 0.30586(3) 0.15697(2) 0.02071(10) Uani 1 1 d . . .
Au2 Au 0.16707(3) 0.45296(3) 0.34404(2) 0.02312(10) Uani 1 1 d . . .
Cu1 Cu 0.03559(10) 0.14646(11) 0.01014(8) 0.0267(3) Uani 1 1 d . . .
Cu2 Cu 0.12791(12) 0.51610(10) 0.49040(8) 0.0287(3) Uani 1 1 d . . .
C1 C 0.0531(6) 0.4288(7) 0.1271(5) 0.0204(16) Uani 1 1 d DU . .
C2 C 0.1397(7) 0.5474(7) 0.1409(4) 0.0210(17) Uani 1 1 d DU . .
C3 C 0.1157(8) 0.6314(8) 0.1261(5) 0.0235(17) Uani 1 1 d DU . .
C4 C -0.0022(7) 0.5977(7) 0.0960(6) 0.0232(17) Uani 1 1 d DU . .
C5 C -0.0921(8) 0.4791(8) 0.0807(6) 0.0229(17) Uani 1 1 d DU . .
C6 C -0.0638(7) 0.3981(7) 0.0956(5) 0.0203(16) Uani 1 1 d DU . .
F1 F 0.2573(5) 0.5884(5) 0.1716(4) 0.0341(13) Uani 1 1 d DU . .
F2 F 0.2042(5) 0.7463(5) 0.1389(4) 0.0333(13) Uani 1 1 d DU . .
F3 F -0.0286(6) 0.6782(5) 0.0825(4) 0.0348(13) Uani 1 1 d DU . .
F4 F -0.2079(5) 0.4447(6) 0.0497(4) 0.0351(13) Uani 1 1 d DU . .
F5 F -0.1571(5) 0.2839(5) 0.0790(4) 0.0328(13) Uani 1 1 d DU . .
C11 C 0.1092(7) 0.1716(7) 0.1803(5) 0.0208(16) Uani 1 1 d DU . .
C12 C 0.0203(7) 0.0749(7) 0.1982(4) 0.0230(17) Uani 1 1 d DU . .
C13 C 0.0355(8) -0.0101(7) 0.2224(5) 0.0256(18) Uani 1 1 d DU . .
C14 C 0.1418(7) -0.0009(8) 0.2295(6) 0.0279(18) Uani 1 1 d DU . .
C15 C 0.2327(8) 0.0911(9) 0.2126(6) 0.0273(18) Uani 1 1 d DU . .
C16 C 0.2156(7) 0.1754(8) 0.1887(6) 0.0221(17) Uani 1 1 d DU . .
F6 F -0.0880(5) 0.0615(5) 0.1917(4) 0.0303(12) Uani 1 1 d DU . .
F7 F -0.0555(5) -0.1016(5) 0.2393(4) 0.0344(13) Uani 1 1 d DU . .
F8 F 0.1567(6) -0.0846(6) 0.2540(4) 0.0383(14) Uani 1 1 d DU . .
F9 F 0.3386(5) 0.1002(6) 0.2184(4) 0.0371(14) Uani 1 1 d DU . .
F10 F 0.3092(5) 0.2651(5) 0.1729(4) 0.0321(13) Uani 1 1 d DU . .
C21 C 0.0139(8) 0.4592(7) 0.3222(5) 0.0234(17) Uani 1 1 d DU . .
C22 C 0.0144(8) 0.5596(7) 0.3144(5) 0.0252(18) Uani 1 1 d DU . .
C23 C -0.0905(9) 0.5567(8) 0.2865(5) 0.0297(19) Uani 1 1 d DU . .
C24 C -0.1994(9) 0.4515(7) 0.2660(6) 0.0307(19) Uani 1 1 d DU . .
C25 C -0.2040(8) 0.3503(8) 0.2732(6) 0.0291(19) Uani 1 1 d DU . .
C26 C -0.0979(8) 0.3552(8) 0.3012(6) 0.0261(18) Uani 1 1 d DU . .
F11 F 0.1183(5) 0.6667(5) 0.3338(4) 0.0333(13) Uani 1 1 d DU . .
F12 F -0.0864(6) 0.6562(5) 0.2779(4) 0.0428(16) Uani 1 1 d DU . .
F13 F -0.3025(6) 0.4461(6) 0.2377(4) 0.0434(16) Uani 1 1 d DU . .
F14 F -0.3110(5) 0.2445(5) 0.2531(4) 0.0369(14) Uani 1 1 d DU . .
F15 F -0.1090(6) 0.2512(5) 0.3043(4) 0.0336(13) Uani 1 1 d DU . .
C31 C 0.3148(8) 0.4405(7) 0.3704(5) 0.0245(18) Uani 1 1 d DU . .
C32 C 0.3055(8) 0.3427(8) 0.3913(5) 0.0271(18) Uani 1 1 d DU . .
C33 C 0.3989(9) 0.3250(8) 0.4044(5) 0.0296(19) Uani 1 1 d DU . .
C34 C 0.5064(8) 0.4065(8) 0.3960(6) 0.0310(19) Uani 1 1 d DU . .
C35 C 0.5213(8) 0.5068(8) 0.3764(7) 0.032(2) Uani 1 1 d DU . .
C36 C 0.4256(8) 0.5208(8) 0.3641(6) 0.0268(18) Uani 1 1 d DU . .
F16 F 0.2009(5) 0.2582(5) 0.4000(4) 0.0361(14) Uani 1 1 d DU . .
F17 F 0.3845(6) 0.2266(6) 0.4241(4) 0.0442(16) Uani 1 1 d DU . .
F18 F 0.5985(6) 0.3902(7) 0.4068(5) 0.0475(17) Uani 1 1 d DU . .
F19 F 0.6271(6) 0.5882(6) 0.3685(5) 0.0500(17) Uani 1 1 d DU . .
F20 F 0.4440(6) 0.6208(5) 0.3446(4) 0.0397(15) Uani 1 1 d DU . .
N1 N 0.1677(7) 0.2119(7) -0.0322(5) 0.0258(16) Uani 1 1 d U . .
C41 C 0.3376(8) 0.3258(8) -0.0964(6) 0.0247(18) Uani 1 1 d DU . .
C42 C 0.3799(8) 0.4461(9) -0.0900(6) 0.033(2) Uani 1 1 d DU . .
H42 H 0.3436 0.4846 -0.0646 0.04 Uiso 1 1 calc R . .
C43 C 0.4753(9) 0.5086(9) -0.1212(7) 0.035(2) Uani 1 1 d DU . .
H43 H 0.5038 0.5898 -0.118 0.042 Uiso 1 1 calc R . .
C44 C 0.5293(10) 0.4525(9) -0.1570(7) 0.034(2) Uani 1 1 d DU . .
H44 H 0.5962 0.4963 -0.1767 0.041 Uiso 1 1 calc R . .
C45 C 0.4861(10) 0.3328(9) -0.1643(8) 0.038(2) Uani 1 1 d DU . .
H45 H 0.5219 0.2943 -0.1904 0.045 Uiso 1 1 calc R . .
C46 C 0.3911(9) 0.2696(9) -0.1336(7) 0.034(2) Uani 1 1 d DU . .
H46 H 0.3623 0.188 -0.1378 0.04 Uiso 1 1 calc R . .
C47 C 0.2434(8) 0.2627(9) -0.0608(6) 0.0253(18) Uani 1 1 d U . .
N2 N -0.1284(7) 0.0486(7) -0.0038(5) 0.0266(17) Uani 1 1 d U . .
C51 C -0.3383(8) -0.0439(7) 0.0188(5) 0.0243(18) Uani 1 1 d DU . .
C52 C -0.4376(8) -0.1466(8) -0.0436(6) 0.0285(19) Uani 1 1 d DU . .
H52 H -0.4299 -0.1829 -0.0961 0.034 Uiso 1 1 calc R . .
C53 C -0.5479(9) -0.1951(10) -0.0278(7) 0.037(2) Uani 1 1 d DU . .
H53 H -0.6166 -0.265 -0.07 0.045 Uiso 1 1 calc R . .
C54 C -0.5585(9) -0.1427(9) 0.0486(6) 0.037(2) Uani 1 1 d DU . .
H54 H -0.6345 -0.1773 0.0591 0.044 Uiso 1 1 calc R . .
C55 C -0.4600(9) -0.0405(9) 0.1102(7) 0.034(2) Uani 1 1 d DU . .
H55 H -0.4684 -0.0048 0.1626 0.041 Uiso 1 1 calc R . .
C56 C -0.3486(9) 0.0104(9) 0.0957(7) 0.030(2) Uani 1 1 d DU . .
H56 H -0.2805 0.0811 0.1376 0.037 Uiso 1 1 calc R . .
C57 C -0.2223(8) 0.0066(8) 0.0049(6) 0.0226(17) Uani 1 1 d U . .
N3 N 0.0471(8) 0.3620(7) 0.5011(5) 0.0277(17) Uani 1 1 d U . .
C61 C -0.0673(8) 0.1328(8) 0.4791(5) 0.0252(18) Uani 1 1 d DU . .
C62 C -0.1224(8) 0.0529(8) 0.3950(6) 0.0283(19) Uani 1 1 d DU . .
H62 H -0.1166 0.0816 0.3468 0.034 Uiso 1 1 calc R . .
C63 C -0.1866(9) -0.0706(9) 0.3829(7) 0.033(2) Uani 1 1 d DU . .
H63 H -0.2258 -0.1275 0.326 0.039 Uiso 1 1 calc R . .
C64 C -0.1928(9) -0.1095(9) 0.4542(6) 0.031(2) Uani 1 1 d DU . .
H64 H -0.2371 -0.1938 0.4454 0.037 Uiso 1 1 calc R . .
C65 C -0.1369(9) -0.0302(8) 0.5377(6) 0.029(2) Uani 1 1 d DU . .
H65 H -0.1417 -0.0595 0.5856 0.035 Uiso 1 1 calc R . .
C66 C -0.0729(9) 0.0943(8) 0.5512(6) 0.0278(19) Uani 1 1 d DU . .
H66 H -0.0343 0.1508 0.6081 0.033 Uiso 1 1 calc R . .
C67 C -0.0033(9) 0.2601(9) 0.4920(6) 0.0256(19) Uani 1 1 d U . .
N4 N 0.2261(7) 0.6854(7) 0.5314(5) 0.0267(17) Uani 1 1 d U . .
C71 C 0.3931(8) 0.9106(8) 0.5841(5) 0.0249(18) Uani 1 1 d DU . .
C72 C 0.4960(9) 0.9515(9) 0.6497(6) 0.032(2) Uani 1 1 d DU . .
H72 H 0.5037 0.8971 0.6746 0.039 Uiso 1 1 calc R . .
C73 C 0.5869(9) 1.0729(9) 0.6783(7) 0.040(2) Uani 1 1 d DU . .
H73 H 0.6578 1.1018 0.7228 0.048 Uiso 1 1 calc R . .
C74 C 0.5743(9) 1.1523(10) 0.6419(7) 0.038(2) Uani 1 1 d DU . .
H74 H 0.6361 1.2356 0.6621 0.046 Uiso 1 1 calc R . .
C75 C 0.4719(9) 1.1100(8) 0.5762(7) 0.032(2) Uani 1 1 d DU . .
H75 H 0.4643 1.1643 0.551 0.039 Uiso 1 1 calc R . .
C76 C 0.3807(8) 0.9894(8) 0.5468(6) 0.0265(19) Uani 1 1 d DU . .
H76 H 0.3104 0.9605 0.5018 0.032 Uiso 1 1 calc R . .
C77 C 0.3004(9) 0.7854(8) 0.5542(6) 0.0251(18) Uani 1 1 d U . .

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 0.02091(18) 0.02296(18) 0.01894(17) 0.00541(13) 0.00469(13) 0.01316(15)
Au2 0.0302(2) 0.02252(18) 0.01918(18) 0.00730(13) 0.00730(14) 0.01583(16)
Cu1 0.0207(6) 0.0248(6) 0.0291(6) 0.0037(5) 0.0104(5) 0.0096(5)
Cu2 0.0373(7) 0.0186(5) 0.0299(6) 0.0086(5) 0.0157(5) 0.0131(5)
C1 0.022(4) 0.023(4) 0.014(4) 0.002(3) 0.004(3) 0.012(3)
C2 0.017(4) 0.024(4) 0.021(4) 0.007(4) 0.005(3) 0.011(3)
C3 0.025(4) 0.024(4) 0.018(4) 0.007(3) 0.005(4) 0.011(3)
C4 0.028(4) 0.025(4) 0.023(4) 0.010(4) 0.007(4) 0.018(3)
C5 0.021(4) 0.030(4) 0.023(4) 0.010(4) 0.007(4) 0.016(4)
C6 0.021(4) 0.026(4) 0.015(4) 0.006(3) 0.005(3) 0.013(3)
F1 0.016(3) 0.032(3) 0.045(4) 0.010(3) 0.002(2) 0.010(2)
F2 0.030(3) 0.022(3) 0.043(3) 0.012(3) 0.011(3) 0.010(2)
F3 0.045(4) 0.033(3) 0.043(3) 0.019(3) 0.016(3) 0.029(3)
F4 0.022(3) 0.042(3) 0.047(4) 0.016(3) 0.006(3) 0.021(3)
F5 0.020(3) 0.029(3) 0.043(3) 0.012(3) 0.006(3) 0.009(2)
C11 0.024(4) 0.020(4) 0.018(4) 0.004(3) 0.005(3) 0.013(4)
C12 0.021(4) 0.025(4) 0.021(4) 0.005(3) 0.005(4) 0.013(4)
C13 0.035(5) 0.014(4) 0.024(5) 0.006(3) 0.009(4) 0.010(4)
C14 0.039(5) 0.027(5) 0.021(4) 0.009(4) 0.009(4) 0.020(4)
C15 0.031(5) 0.037(5) 0.022(4) 0.008(4) 0.007(4) 0.024(4)
C16 0.019(4) 0.025(4) 0.024(4) 0.008(4) 0.005(4) 0.013(4)
F6 0.026(3) 0.038(3) 0.031(3) 0.014(3) 0.011(2) 0.020(3)
F7 0.039(3) 0.031(3) 0.034(3) 0.016(3) 0.013(3) 0.017(3)
F8 0.053(4) 0.042(3) 0.042(3) 0.024(3) 0.018(3) 0.036(3)
F9 0.034(3) 0.051(4) 0.045(4) 0.024(3) 0.015(3) 0.032(3)
F10 0.024(3) 0.035(3) 0.040(3) 0.017(3) 0.012(3) 0.016(3)
C21 0.032(4) 0.023(4) 0.018(4) 0.008(3) 0.007(4) 0.017(4)
C22 0.035(5) 0.021(4) 0.020(4) 0.005(4) 0.008(4) 0.016(4)
C23 0.046(4) 0.029(4) 0.021(5) 0.006(4) 0.007(4) 0.026(4)
C24 0.040(5) 0.037(4) 0.019(4) 0.004(4) 0.003(4) 0.027(4)
C25 0.029(4) 0.027(4) 0.026(5) 0.007(4) 0.006(4) 0.013(4)
C26 0.035(4) 0.023(4) 0.022(4) 0.007(4) 0.007(4) 0.017(4)
F11 0.037(3) 0.023(3) 0.034(3) 0.011(2) 0.008(3) 0.012(3)
F12 0.061(4) 0.032(3) 0.041(4) 0.010(3) 0.004(3) 0.033(3)
F13 0.043(4) 0.053(4) 0.040(4) 0.009(3) 0.002(3) 0.035(3)
F14 0.034(3) 0.034(3) 0.038(3) 0.013(3) 0.006(3) 0.016(3)
F15 0.044(4) 0.024(3) 0.035(3) 0.012(2) 0.009(3) 0.021(3)
C31 0.030(5) 0.022(4) 0.021(4) 0.005(3) 0.004(4) 0.016(4)
C32 0.029(5) 0.028(5) 0.021(4) 0.008(4) 0.002(4) 0.015(4)
C33 0.039(5) 0.029(5) 0.025(5) 0.011(4) 0.006(4) 0.022(4)
C34 0.029(5) 0.031(5) 0.029(5) 0.004(4) 0.000(4) 0.018(4)
C35 0.028(5) 0.024(5) 0.033(5) 0.002(4) 0.005(4) 0.009(4)
C36 0.035(5) 0.019(4) 0.019(4) 0.001(3) 0.005(4) 0.012(4)
F16 0.039(3) 0.033(3) 0.044(4) 0.022(3) 0.016(3) 0.020(3)
F17 0.056(4) 0.042(4) 0.053(4) 0.028(3) 0.015(3) 0.035(3)
F18 0.039(4) 0.057(4) 0.051(4) 0.010(3) 0.004(3) 0.033(4)
F19 0.035(4) 0.028(3) 0.072(5) 0.009(3) 0.016(3) 0.009(3)
F20 0.044(4) 0.024(3) 0.054(4) 0.015(3) 0.021(3) 0.017(3)
N1 0.024(4) 0.026(4) 0.027(4) 0.009(3) 0.007(3) 0.013(4)
C41 0.019(4) 0.031(5) 0.028(5) 0.014(4) 0.009(4) 0.014(4)
C42 0.029(5) 0.034(5) 0.047(6) 0.020(5) 0.016(5) 0.021(5)
C43 0.033(6) 0.030(5) 0.047(6) 0.022(5) 0.015(5) 0.016(5)
C44 0.029(5) 0.036(5) 0.039(6) 0.021(5) 0.016(5) 0.015(5)
C45 0.040(6) 0.036(5) 0.054(7) 0.022(5) 0.031(5) 0.024(5)
C46 0.040(6) 0.026(5) 0.043(6) 0.017(4) 0.024(5) 0.018(5)
C47 0.021(5) 0.026(5) 0.029(5) 0.008(4) 0.005(4) 0.013(4)
N2 0.024(4) 0.025(4) 0.026(4) 0.006(3) 0.008(3) 0.010(3)
C51 0.019(4) 0.023(4) 0.033(5) 0.013(4) 0.010(4) 0.011(4)
C52 0.020(4) 0.026(5) 0.033(5) 0.009(4) 0.006(4) 0.009(4)
C53 0.020(5) 0.038(6) 0.036(5) 0.014(4) 0.004(4) 0.002(4)
C54 0.022(5) 0.044(6) 0.054(6) 0.025(5) 0.019(4) 0.019(4)
C55 0.036(5) 0.035(5) 0.040(6) 0.015(4) 0.022(4) 0.021(4)
C56 0.029(5) 0.023(5) 0.038(5) 0.011(4) 0.011(4) 0.012(4)
C57 0.025(4) 0.012(4) 0.029(5) 0.009(3) 0.007(4) 0.008(3)
N3 0.032(5) 0.028(4) 0.022(4) 0.007(3) 0.010(3) 0.015(4)
C61 0.023(5) 0.026(4) 0.031(5) 0.012(3) 0.011(4) 0.015(4)
C62 0.033(5) 0.030(4) 0.028(4) 0.013(4) 0.014(4) 0.019(4)
C63 0.032(6) 0.030(5) 0.031(5) 0.005(4) 0.006(4) 0.016(4)
C64 0.030(5) 0.018(4) 0.042(5) 0.010(4) 0.010(4) 0.011(4)
C65 0.029(5) 0.024(4) 0.034(5) 0.015(4) 0.010(4) 0.011(4)
C66 0.029(5) 0.023(4) 0.027(4) 0.007(4) 0.006(4) 0.012(4)
C67 0.027(5) 0.026(4) 0.027(5) 0.011(4) 0.012(4) 0.015(4)
N4 0.028(4) 0.027(4) 0.023(4) 0.004(3) 0.007(3) 0.015(3)
C71 0.022(4) 0.022(4) 0.024(5) 0.002(3) 0.003(3) 0.010(3)
C72 0.034(5) 0.030(4) 0.029(5) 0.005(4) 0.000(4) 0.020(4)
C73 0.026(5) 0.038(5) 0.039(6) 0.001(4) -0.003(4) 0.013(4)
C74 0.030(5) 0.027(5) 0.046(6) 0.001(4) 0.009(4) 0.012(4)
C75 0.031(5) 0.024(4) 0.047(6) 0.013(4) 0.013(4) 0.018(4)
C76 0.021(4) 0.027(4) 0.033(5) 0.009(4) 0.004(4) 0.015(4)
C77 0.027(5) 0.023(4) 0.022(5) 0.004(4) 0.003(4) 0.014(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 C1 2.052(9) . ?
Au1 C11 2.066(9) . ?
Au1 Cu1 2.6163(12) . ?
Au1 Au2 3.0011(5) . ?
Au2 C31 2.062(10) . ?
Au2 C21 2.079(9) . ?
Au2 Cu2 2.6092(12) . ?
Cu1 N1 1.869(8) . ?
Cu1 N2 1.870(8) . ?
Cu2 N3 1.870(8) . ?
Cu2 N4 1.877(8) . ?
C1 C2 1.376(10) . ?
C1 C6 1.389(10) . ?
C2 F1 1.356(9) . ?
C2 C3 1.374(11) . ?
C3 F2 1.352(9) . ?
C3 C4 1.385(11) . ?
C4 F3 1.343(10) . ?
C4 C5 1.382(11) . ?
C5 F4 1.359(9) . ?
C5 C6 1.373(11) . ?
C6 F5 1.354(9) . ?
C11 C16 1.387(10) . ?
C11 C12 1.392(10) . ?
C12 F6 1.358(9) . ?
C12 C13 1.379(11) . ?
C13 C14 1.353(11) . ?
C13 F7 1.359(10) . ?
C14 C15 1.361(11) . ?
C14 F8 1.362(11) . ?
C15 F9 1.352(10) . ?
C15 C16 1.382(11) . ?
C16 F10 1.355(9) . ?
C21 C22 1.380(10) . ?
C21 C26 1.380(11) . ?
C22 F11 1.349(10) . ?
C22 C23 1.394(12) . ?
C23 F12 1.350(10) . ?
C23 C24 1.368(12) . ?
C24 F13 1.353(12) . ?
C24 C25 1.363(11) . ?
C25 F14 1.358(10) . ?
C25 C26 1.393(12) . ?
C26 F15 1.346(9) . ?
C31 C36 1.378(11) . ?
C31 C32 1.379(11) . ?
C32 F16 1.356(10) . ?
C32 C33 1.382(12) . ?
C33 F17 1.356(10) . ?
C33 C34 1.365(12) . ?
C34 F18 1.353(12) . ?
C34 C35 1.377(11) . ?
C35 F19 1.346(10) . ?
C35 C36 1.379(12) . ?
C36 F20 1.360(10) . ?
N1 C47 1.146(12) . ?
C41 C46 1.395(11) . ?
C41 C42 1.400(11) . ?
C41 C47 1.425(13) . ?
C42 C43 1.387(12) . ?
C43 C44 1.390(12) . ?
C44 C45 1.387(12) . ?
C45 C46 1.380(12) . ?
N2 C57 1.146(12) . ?
C51 C52 1.391(11) . ?
C51 C56 1.391(11) . ?
C51 C57 1.436(13) . ?
C52 C53 1.385(12) . ?
C53 C54 1.378(12) . ?
C54 C55 1.379(12) . ?
C55 C56 1.388(12) . ?
N3 C67 1.155(12) . ?
C61 C62 1.387(11) . ?
C61 C66 1.389(11) . ?
C61 C67 1.436(13) . ?
C62 C63 1.395(12) . ?
C63 C64 1.379(12) . ?
C64 C65 1.378(11) . ?
C65 C66 1.401(11) . ?
N4 C77 1.142(12) . ?
C71 C72 1.392(11) . ?
C71 C76 1.393(11) . ?
C71 C77 1.428(13) . ?
C72 C73 1.388(13) . ?
C73 C74 1.394(13) . ?
C74 C75 1.384(12) . ?
C75 C76 1.381(12) . ?

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
C1 Au1 C11 175.5(3) . . ?
C1 Au1 Cu1 107.0(2) . . ?
C11 Au1 Cu1 70.0(2) . . ?
C1 Au1 Au2 87.3(2) . . ?
C11 Au1 Au2 95.8(2) . . ?
Cu1 Au1 Au2 165.68(3) . . ?
C31 Au2 C21 176.5(3) . . ?
C31 Au2 Cu2 108.3(2) . . ?
C21 Au2 Cu2 69.4(2) . . ?
C31 Au2 Au1 92.0(2) . . ?
C21 Au2 Au1 89.3(2) . . ?
Cu2 Au2 Au1 153.02(3) . . ?
N1 Cu1 N2 152.9(4) . . ?
N1 Cu1 Au1 107.2(2) . . ?
N2 Cu1 Au1 96.5(2) . . ?
N3 Cu2 N4 155.3(3) . . ?
N3 Cu2 Au2 96.5(2) . . ?
N4 Cu2 Au2 104.8(2) . . ?
C2 C1 C6 114.6(8) . . ?
C2 C1 Au1 124.4(6) . . ?
C6 C1 Au1 120.9(6) . . ?
F1 C2 C3 115.7(7) . . ?
F1 C2 C1 120.1(7) . . ?
C3 C2 C1 124.2(8) . . ?
F2 C3 C2 121.8(8) . . ?
F2 C3 C4 118.6(7) . . ?
C2 C3 C4 119.5(8) . . ?
F3 C4 C5 120.7(7) . . ?
F3 C4 C3 121.0(7) . . ?
C5 C4 C3 118.3(8) . . ?
F4 C5 C6 121.1(8) . . ?
F4 C5 C4 118.7(7) . . ?
C6 C5 C4 120.1(8) . . ?
F5 C6 C5 116.4(7) . . ?
F5 C6 C1 120.3(7) . . ?
C5 C6 C1 123.3(8) . . ?
C16 C11 C12 114.1(8) . . ?
C16 C11 Au1 123.9(6) . . ?
C12 C11 Au1 121.6(6) . . ?
F6 C12 C13 117.2(8) . . ?
F6 C12 C11 119.3(7) . . ?
C13 C12 C11 123.5(8) . . ?
C14 C13 F7 120.6(8) . . ?
C14 C13 C12 119.4(8) . . ?
F7 C13 C12 119.9(8) . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 F8 119.3(7) . . ?
C15 C14 F8 120.4(7) . . ?
F9 C15 C14 120.8(8) . . ?
F9 C15 C16 119.9(8) . . ?
C14 C15 C16 119.2(8) . . ?
F10 C16 C15 116.7(7) . . ?
F10 C16 C11 119.9(7) . . ?
C15 C16 C11 123.5(8) . . ?
C22 C21 C26 115.5(9) . . ?
C22 C21 Au2 123.4(6) . . ?
C26 C21 Au2 120.4(6) . . ?
F11 C22 C21 121.0(8) . . ?
F11 C22 C23 116.4(7) . . ?
C21 C22 C23 122.6(8) . . ?
F12 C23 C24 119.2(8) . . ?
F12 C23 C22 120.9(8) . . ?
C24 C23 C22 119.8(8) . . ?
F13 C24 C25 119.6(8) . . ?
F13 C24 C23 120.9(8) . . ?
C25 C24 C23 119.5(10) . . ?
F14 C25 C24 120.7(8) . . ?
F14 C25 C26 119.6(8) . . ?
C24 C25 C26 119.7(8) . . ?
F15 C26 C21 120.5(8) . . ?
F15 C26 C25 116.5(8) . . ?
C21 C26 C25 122.9(8) . . ?
C36 C31 C32 114.8(9) . . ?
C36 C31 Au2 124.8(6) . . ?
C32 C31 Au2 120.3(6) . . ?
F16 C32 C31 120.0(8) . . ?
F16 C32 C33 116.8(8) . . ?
C31 C32 C33 123.2(8) . . ?
F17 C33 C34 119.6(8) . . ?
F17 C33 C32 120.8(8) . . ?
C34 C33 C32 119.6(8) . . ?
F18 C34 C33 120.8(8) . . ?
F18 C34 C35 119.5(8) . . ?
C33 C34 C35 119.7(9) . . ?
F19 C35 C34 120.2(9) . . ?
F19 C35 C36 121.1(8) . . ?
C34 C35 C36 118.7(8) . . ?
F20 C36 C31 119.1(8) . . ?
F20 C36 C35 116.8(8) . . ?
C31 C36 C35 124.0(8) . . ?
C47 N1 Cu1 170.0(8) . . ?
C46 C41 C42 120.2(9) . . ?
C46 C41 C47 120.0(8) . . ?
C42 C41 C47 119.7(8) . . ?
C43 C42 C41 119.3(9) . . ?
C42 C43 C44 120.1(9) . . ?
C45 C44 C43 120.4(9) . . ?
C46 C45 C44 120.1(9) . . ?
C45 C46 C41 119.8(9) . . ?
N1 C47 C41 179.9(11) . . ?
C57 N2 Cu1 164.9(8) . . ?
C52 C51 C56 121.1(9) . . ?
C52 C51 C57 120.0(8) . . ?
C56 C51 C57 119.0(8) . . ?
C53 C52 C51 118.8(9) . . ?
C54 C53 C52 120.4(9) . . ?
C53 C54 C55 120.6(10) . . ?
C54 C55 C56 120.1(9) . . ?
C55 C56 C51 118.9(9) . . ?
N2 C57 C51 178.1(10) . . ?
C67 N3 Cu2 167.3(8) . . ?
C62 C61 C66 122.4(9) . . ?
C62 C61 C67 118.8(8) . . ?
C66 C61 C67 118.8(8) . . ?
C61 C62 C63 118.5(8) . . ?
C64 C63 C62 119.4(9) . . ?
C65 C64 C63 122.1(9) . . ?
C64 C65 C66 119.3(8) . . ?
C61 C66 C65 118.2(8) . . ?
N3 C67 C61 178.9(11) . . ?
C77 N4 Cu2 168.7(8) . . ?
C72 C71 C76 121.0(9) . . ?
C72 C71 C77 118.9(8) . . ?
C76 C71 C77 120.1(8) . . ?
C73 C72 C71 119.2(9) . . ?
C72 C73 C74 120.0(9) . . ?
C75 C74 C73 120.1(10) . . ?
C76 C75 C74 120.5(9) . . ?
C75 C76 C71 119.2(9) . . ?
N4 C77 C71 179.1(10) . . ?

####################################################################END

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-10-30 at 16:06:27
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\rayosx\wingx\files\archive.dat
# CIF files read : ele77 import

data_ele77
_database_code_depnum_ccdc_archive 'CCDC 708200'

_audit_creation_date             2008-10-30T16:06:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'MM78 (incoloro) en P-1'
_chemical_formula_moiety         'C33.50 H18 Au Cu F10 N2'
_chemical_formula_sum            'C33.50 H18 Au Cu F10 N2'
_chemical_formula_weight         899.01

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_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                   8.15190(10)
_cell_length_b                   14.5421(2)
_cell_length_c                   14.9953(2)
_cell_angle_alpha                62.1080(10)
_cell_angle_beta                 78.5870(10)
_cell_angle_gamma                77.3680(10)
_cell_volume                     1523.65(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11722
_cell_measurement_theta_min      5.121
_cell_measurement_theta_max      28.7

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             862
_exptl_special_details           
;
'multi-scan form symmetry-related measurements'
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_T_max  0.576

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0207121
_diffrn_orient_matrix_ub_12      0.0748594
_diffrn_orient_matrix_ub_13      -0.0376913
_diffrn_orient_matrix_ub_21      -0.0477013
_diffrn_orient_matrix_ub_22      0.0075438
_diffrn_orient_matrix_ub_23      -0.0599932
_diffrn_orient_matrix_ub_31      -0.1153082
_diffrn_orient_matrix_ub_32      0.0228839
_diffrn_orient_matrix_ub_33      0.0272774
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scan'
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_number            39049
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.12
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_full        28.7
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             7817
_reflns_number_gt                6881
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Nonius Kappa CCD'
_computing_cell_refinement       'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_computing_publication_material  SHELXL-97

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0242P)^2^+1.9039P] where P=(Fo^2^+2Fc^2^)/3'
#_atom_sites_solution_primary Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#_refine_ls_hydrogen_treatment riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     525
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au Au 0.947210(14) 0.706776(10) 0.512488(9) 0.03250(5) Uani 1 1 d . . .
Cu Cu 0.61448(5) 0.76450(3) 0.50120(3) 0.03617(9) Uani 1 1 d . . .
C1 C 0.8267(4) 0.5924(3) 0.5209(3) 0.0342(7) Uani 1 1 d U . .
C2 C 0.8021(4) 0.5853(3) 0.4360(3) 0.0408(8) Uani 1 1 d U . .
C3 C 0.7339(5) 0.5058(3) 0.4391(3) 0.0499(9) Uani 1 1 d U . .
C4 C 0.6847(4) 0.4266(3) 0.5319(4) 0.0523(9) Uani 1 1 d U . .
C5 C 0.7068(4) 0.4297(3) 0.6186(3) 0.0473(9) Uani 1 1 d U . .
C6 C 0.7774(4) 0.5100(3) 0.6121(3) 0.0382(7) Uani 1 1 d U . .
F1 F 0.8486(3) 0.6607(2) 0.34270(16) 0.0554(6) Uani 1 1 d U . .
F2 F 0.7119(3) 0.5035(3) 0.3534(2) 0.0746(8) Uani 1 1 d U . .
F3 F 0.6142(3) 0.3483(2) 0.5377(3) 0.0791(9) Uani 1 1 d U . .
F4 F 0.6591(3) 0.35247(19) 0.7100(2) 0.0737(8) Uani 1 1 d U . .
F5 F 0.7966(3) 0.50757(18) 0.70132(16) 0.0519(5) Uani 1 1 d U . .
C11 C 1.0735(4) 0.8212(3) 0.4946(3) 0.0334(6) Uani 1 1 d U . .
C12 C 1.1223(4) 0.8363(3) 0.5692(3) 0.0429(8) Uani 1 1 d U . .
C13 C 1.2127(5) 0.9148(4) 0.5506(4) 0.0509(9) Uani 1 1 d U . .
C14 C 1.2564(5) 0.9852(3) 0.4533(4) 0.0517(9) Uani 1 1 d U . .
C15 C 1.2117(5) 0.9757(3) 0.3752(3) 0.0489(9) Uani 1 1 d U . .
C16 C 1.1232(4) 0.8962(3) 0.3960(3) 0.0409(8) Uani 1 1 d U . .
F6 F 1.0817(3) 0.7691(2) 0.66806(17) 0.0643(7) Uani 1 1 d U . .
F7 F 1.2578(4) 0.9219(3) 0.6288(2) 0.0796(9) Uani 1 1 d U . .
F8 F 1.3432(3) 1.0625(2) 0.4340(3) 0.0739(8) Uani 1 1 d U . .
F9 F 1.2552(4) 1.0445(2) 0.2785(2) 0.0804(9) Uani 1 1 d U . .
F10 F 1.0856(3) 0.8905(2) 0.31531(17) 0.0618(7) Uani 1 1 d U . .
N1 N 0.5012(4) 0.7009(2) 0.6312(2) 0.0385(6) Uani 1 1 d U . .
C21 C 0.3805(4) 0.4303(2) 0.9764(2) 0.0326(6) Uani 1 1 d U . .
C22 C 0.4624(5) 0.3282(3) 1.0246(3) 0.0409(8) Uani 1 1 d U . .
H22 H 0.5535 0.3033 0.9896 0.049 Uiso 1 1 calc R . .
C23 C 0.4098(5) 0.2628(3) 1.1246(3) 0.0474(9) Uani 1 1 d U . .
H23 H 0.4647 0.1942 1.1558 0.057 Uiso 1 1 calc R . .
C24 C 0.2763(5) 0.2992(3) 1.1777(3) 0.0452(8) Uani 1 1 d U . .
H24 H 0.2416 0.2554 1.2448 0.054 Uiso 1 1 calc R . .
C25 C 0.1939(5) 0.4013(3) 1.1311(3) 0.0407(8) Uani 1 1 d U . .
H25 H 0.1037 0.4259 1.1668 0.049 Uiso 1 1 calc R . .
C26 C 0.2459(4) 0.4667(3) 1.0313(3) 0.0373(7) Uani 1 1 d U . .
H26 H 0.1909 0.5353 1.0005 0.045 Uiso 1 1 calc R . .
C27 C 0.4395(4) 0.4972(3) 0.8708(3) 0.0373(7) Uani 1 1 d U . .
H27 H 0.5346 0.4686 0.8412 0.045 Uiso 1 1 calc R . .
C28 C 0.3709(5) 0.5942(3) 0.8132(3) 0.0414(8) Uani 1 1 d U . .
H28 H 0.2738 0.6248 0.8394 0.05 Uiso 1 1 calc R . .
C29 C 0.4433(4) 0.6526(3) 0.7118(3) 0.0391(7) Uani 1 1 d U . .
N2 N 0.6395(4) 0.8633(2) 0.3649(2) 0.0395(6) Uani 1 1 d U . .
C31 C 0.8992(4) 1.1407(3) 0.0687(2) 0.0340(7) Uani 1 1 d U . .
C32 C 0.9749(4) 1.2181(3) 0.0669(3) 0.0389(7) Uani 1 1 d U . .
H32 H 0.9869 1.2171 0.1277 0.047 Uiso 1 1 calc R . .
C33 C 1.0333(5) 1.2971(3) -0.0242(3) 0.0449(8) Uani 1 1 d U . .
H33 H 1.0833 1.3489 -0.0244 0.054 Uiso 1 1 calc R . .
C34 C 1.0164(5) 1.2982(3) -0.1150(3) 0.0474(9) Uani 1 1 d U . .
H34 H 1.0531 1.3516 -0.1765 0.057 Uiso 1 1 calc R . .
C35 C 0.9455(5) 1.2201(3) -0.1140(3) 0.0487(9) Uani 1 1 d U . .
H35 H 0.9368 1.22 -0.1749 0.058 Uiso 1 1 calc R . .
C36 C 0.8872(5) 1.1420(3) -0.0232(3) 0.0421(8) Uani 1 1 d U . .
H36 H 0.8394 1.0896 -0.0234 0.051 Uiso 1 1 calc R . .
C37 C 0.8357(4) 1.0613(3) 0.1670(2) 0.0373(7) Uani 1 1 d U . .
H37 H 0.8645 1.0607 0.2242 0.045 Uiso 1 1 calc R . .
C38 C 0.7419(5) 0.9901(3) 0.1833(3) 0.0435(8) Uani 1 1 d U . .
H38 H 0.7126 0.9865 0.1283 0.052 Uiso 1 1 calc R . .
C39 C 0.6850(4) 0.9190(3) 0.2839(3) 0.0395(7) Uani 1 1 d U . .
C41 C 0.484(3) 0.9581(16) 1.0457(13) 0.042(5) Uani 0.25 1 d PDU . .
C42 C 0.615(3) 0.9336(15) 0.9824(16) 0.045(10) Uani 0.25 1 d PDU . .
H42 H 0.6711 0.8651 1.0042 0.054 Uiso 0.25 1 calc PR . .
C43 C 0.663(2) 1.0102(15) 0.8868(14) 0.041(4) Uani 0.25 1 d PDU . .
H43 H 0.7511 0.9928 0.8449 0.049 Uiso 0.25 1 calc PR . .
C44 C 0.580(4) 1.1129(16) 0.8535(18) 0.053(9) Uani 0.25 1 d PDU . .
H44 H 0.6124 1.1644 0.7895 0.064 Uiso 0.25 1 calc PR . .
C45 C 0.448(3) 1.1382(13) 0.917(2) 0.051(6) Uani 0.25 1 d PDU . .
H45 H 0.3918 1.2066 0.8955 0.061 Uiso 0.25 1 calc PR . .
C46 C 0.402(5) 1.060(2) 1.013(2) 0.057(9) Uani 0.25 1 d PDU . .
H46 H 0.314 1.077 1.0556 0.069 Uiso 0.25 1 calc PR . .
C47 C 0.432(5) 0.874(2) 1.1473(18) 0.081(13) Uani 0.25 1 d PDU . .
H47A H 0.3262 0.8999 1.1752 0.121 Uiso 0.25 1 calc PR . .
H47B H 0.5169 0.8555 1.1916 0.121 Uiso 0.25 1 calc PR . .
H47C H 0.4202 0.8138 1.1405 0.121 Uiso 0.25 1 calc PR . .
C51 C 0.484(4) 1.0696(13) 0.9553(18) 0.049(6) Uani 0.25 1 d PDU . .
C52 C 0.602(3) 0.9920(17) 0.9404(19) 0.054(6) Uani 0.25 1 d PDU . .
H52 H 0.6742 1.0092 0.8801 0.065 Uiso 0.25 1 calc PR . .
C53 C 0.614(3) 0.8889(15) 1.015(2) 0.070(7) Uani 0.25 1 d PDU . .
H53 H 0.6968 0.8378 1.0067 0.084 Uiso 0.25 1 calc PR . .
C54 C 0.501(4) 0.8613(14) 1.104(2) 0.062(7) Uani 0.25 1 d PDU . .
H54 H 0.4997 0.7912 1.1507 0.074 Uiso 0.25 1 calc PR . .
C55 C 0.391(3) 0.940(2) 1.1209(15) 0.056(5) Uani 0.25 1 d PDU . .
H55 H 0.3254 0.9245 1.1831 0.068 Uiso 0.25 1 calc PR . .
C56 C 0.379(4) 1.0433(18) 1.045(2) 0.045(7) Uani 0.25 1 d PDU . .
H56 H 0.2992 1.095 1.0557 0.054 Uiso 0.25 1 calc PR . .
C57 C 0.471(5) 1.1794(15) 0.874(2) 0.089(10) Uani 0.25 1 d PDU . .
H57A H 0.3734 1.1946 0.8397 0.133 Uiso 0.25 1 calc PR . .
H57B H 0.5707 1.1877 0.8264 0.133 Uiso 0.25 1 calc PR . .
H57C H 0.4595 1.2269 0.9035 0.133 Uiso 0.25 1 calc PR . .

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
Au 0.02545(6) 0.03277(7) 0.03501(7) -0.01190(5) -0.00151(4) -0.00502(4)
Cu 0.03015(19) 0.0415(2) 0.0302(2) -0.01040(17) 0.00036(15) -0.00885(16)
C1 0.0269(14) 0.0334(16) 0.0379(16) -0.0139(13) 0.0011(12) -0.0048(12)
C2 0.0309(16) 0.047(2) 0.0424(19) -0.0214(16) -0.0007(14) -0.0005(14)
C3 0.0324(18) 0.060(2) 0.073(3) -0.045(2) -0.0152(17) 0.0066(16)
C4 0.0259(16) 0.041(2) 0.098(3) -0.039(2) -0.0079(18) -0.0010(14)
C5 0.0295(16) 0.0333(18) 0.066(2) -0.0134(17) -0.0002(16) -0.0049(13)
C6 0.0288(15) 0.0365(17) 0.0411(18) -0.0117(14) -0.0039(13) -0.0018(13)
F1 0.0630(15) 0.0655(15) 0.0350(11) -0.0236(11) -0.0004(10) -0.0052(12)
F2 0.0656(16) 0.099(2) 0.095(2) -0.0739(19) -0.0267(15) 0.0076(15)
F3 0.0398(13) 0.0590(16) 0.163(3) -0.0689(19) -0.0159(15) -0.0043(11)
F4 0.0607(16) 0.0392(13) 0.0894(19) -0.0026(13) 0.0047(14) -0.0188(11)
F5 0.0541(13) 0.0487(13) 0.0379(11) -0.0072(10) -0.0035(9) -0.0079(10)
C11 0.0241(14) 0.0309(15) 0.0446(18) -0.0176(14) -0.0016(12) -0.0027(12)
C12 0.0283(16) 0.058(2) 0.0450(19) -0.0290(17) 0.0036(13) -0.0051(15)
C13 0.0340(18) 0.066(3) 0.075(3) -0.053(2) -0.0003(17) -0.0053(17)
C14 0.0363(18) 0.0374(19) 0.089(3) -0.035(2) -0.0025(19) -0.0079(15)
C15 0.044(2) 0.0279(17) 0.064(2) -0.0093(16) -0.0109(17) -0.0052(14)
C16 0.0401(18) 0.0315(17) 0.0470(19) -0.0117(15) -0.0105(15) -0.0057(14)
F6 0.0498(13) 0.104(2) 0.0428(13) -0.0348(13) 0.0088(10) -0.0265(14)
F7 0.0630(16) 0.131(3) 0.093(2) -0.090(2) 0.0074(14) -0.0294(17)
F8 0.0591(15) 0.0546(15) 0.127(3) -0.0530(17) -0.0047(15) -0.0201(12)
F9 0.094(2) 0.0470(15) 0.0756(18) 0.0071(13) -0.0172(15) -0.0365(15)
F10 0.0733(16) 0.0615(15) 0.0428(12) -0.0037(11) -0.0206(11) -0.0280(13)
N1 0.0341(14) 0.0398(16) 0.0356(15) -0.0133(12) -0.0004(11) -0.0046(12)
C21 0.0348(16) 0.0298(15) 0.0338(16) -0.0130(13) 0.0013(12) -0.0131(12)
C22 0.0439(19) 0.0351(17) 0.0426(19) -0.0168(15) 0.0018(14) -0.0108(14)
C23 0.051(2) 0.0343(18) 0.048(2) -0.0098(16) -0.0047(17) -0.0110(16)
C24 0.054(2) 0.044(2) 0.0355(18) -0.0101(15) 0.0000(15) -0.0254(17)
C25 0.0418(18) 0.046(2) 0.0371(18) -0.0203(15) 0.0071(14) -0.0188(15)
C26 0.0398(17) 0.0337(17) 0.0370(17) -0.0145(14) 0.0029(13) -0.0118(14)
C27 0.0369(17) 0.0417(18) 0.0350(17) -0.0182(14) 0.0036(13) -0.0132(14)
C28 0.0396(18) 0.0447(19) 0.0328(17) -0.0131(14) 0.0054(13) -0.0103(15)
C29 0.0314(16) 0.0433(19) 0.0389(18) -0.0157(15) -0.0020(13) -0.0063(14)
N2 0.0352(14) 0.0396(16) 0.0365(15) -0.0112(13) -0.0042(11) -0.0048(12)
C31 0.0311(15) 0.0370(17) 0.0306(15) -0.0121(13) -0.0055(12) -0.0037(13)
C32 0.0387(17) 0.0454(19) 0.0375(17) -0.0220(15) -0.0016(14) -0.0094(14)
C33 0.043(2) 0.0417(19) 0.051(2) -0.0216(17) 0.0010(16) -0.0128(16)
C34 0.051(2) 0.044(2) 0.0363(18) -0.0078(15) -0.0010(15) -0.0121(17)
C35 0.062(2) 0.054(2) 0.0282(17) -0.0113(16) -0.0093(16) -0.0175(19)
C36 0.050(2) 0.044(2) 0.0342(17) -0.0136(15) -0.0104(15) -0.0146(16)
C37 0.0387(17) 0.0414(18) 0.0276(15) -0.0120(13) -0.0072(13) -0.0023(14)
C38 0.046(2) 0.048(2) 0.0292(16) -0.0072(15) -0.0094(14) -0.0110(16)
C39 0.0350(17) 0.0387(18) 0.0381(18) -0.0101(15) -0.0070(14) -0.0065(14)
C41 0.043(15) 0.056(10) 0.030(8) -0.014(7) -0.002(7) -0.031(9)
C42 0.07(2) 0.026(9) 0.044(17) -0.019(8) 0.005(15) -0.020(12)
C43 0.033(8) 0.043(10) 0.039(8) -0.015(8) 0.001(6) -0.003(7)
C44 0.050(17) 0.031(11) 0.066(17) -0.005(10) -0.019(11) -0.008(13)
C45 0.017(14) 0.029(9) 0.113(19) -0.033(8) -0.026(11) 0.002(8)
C46 0.05(3) 0.079(17) 0.07(2) -0.051(12) -0.019(17) 0.00(2)
C47 0.12(4) 0.10(2) 0.036(14) -0.022(12) 0.015(15) -0.09(2)
C51 0.033(12) 0.052(10) 0.064(13) -0.024(8) -0.014(9) -0.008(9)
C52 0.038(17) 0.084(15) 0.063(15) -0.051(12) -0.005(11) -0.007(14)
C53 0.033(12) 0.058(11) 0.14(2) -0.056(13) -0.006(13) -0.015(11)
C54 0.04(2) 0.045(13) 0.11(2) -0.021(13) -0.030(13) -0.019(9)
C55 0.053(15) 0.063(15) 0.072(14) -0.034(11) -0.002(13) -0.038(14)
C56 0.021(10) 0.057(14) 0.070(19) -0.040(11) -0.009(13) 0.001(13)
C57 0.11(3) 0.061(13) 0.091(18) -0.009(12) -0.029(17) -0.041(15)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Au C11 2.031(3) . ?
Au C1 2.053(3) . ?
Au Cu 2.6727(4) . ?
Cu N1 1.866(3) . ?
Cu N2 1.871(3) . ?
C1 C2 1.380(5) . ?
C1 C6 1.389(5) . ?
C2 F1 1.356(4) . ?
C2 C3 1.367(6) . ?
C3 F2 1.349(5) . ?
C3 C4 1.381(6) . ?
C4 F3 1.345(4) . ?
C4 C5 1.370(6) . ?
C5 F4 1.353(4) . ?
C5 C6 1.367(5) . ?
C6 F5 1.361(4) . ?
C11 C12 1.379(5) . ?
C11 C16 1.410(5) . ?
C12 F6 1.362(4) . ?
C12 C13 1.383(6) . ?
C13 F7 1.349(5) . ?
C13 C14 1.364(6) . ?
C14 F8 1.346(4) . ?
C14 C15 1.365(6) . ?
C15 F9 1.351(5) . ?
C15 C16 1.376(5) . ?
C16 F10 1.348(4) . ?
N1 C29 1.141(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.399(5) . ?
C21 C27 1.465(4) . ?
C22 C23 1.388(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.387(5) . ?
C25 C26 1.384(5) . ?
C27 C28 1.325(5) . ?
C28 C29 1.428(5) . ?
N2 C39 1.141(4) . ?
C31 C32 1.385(5) . ?
C31 C36 1.392(5) . ?
C31 C37 1.463(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.375(6) . ?
C35 C36 1.380(5) . ?
C37 C38 1.323(5) . ?
C38 C39 1.426(5) . ?
C41 C46 1.380(16) . ?
C41 C42 1.385(16) . ?
C41 C47 1.487(14) . ?
C42 C43 1.387(15) . ?
C43 C44 1.390(15) . ?
C44 C45 1.395(16) . ?
C45 C46 1.397(16) . ?
C51 C56 1.381(15) . ?
C51 C52 1.390(15) . ?
C51 C57 1.483(14) . ?
C52 C53 1.388(15) . ?
C53 C54 1.394(16) . ?
C54 C55 1.388(16) . ?
C55 C56 1.386(16) . ?

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
C11 Au C1 176.12(13) . . ?
C11 Au Cu 114.78(8) . . ?
C1 Au Cu 66.36(9) . . ?
N1 Cu N2 155.88(12) . . ?
N1 Cu Au 108.73(9) . . ?
N2 Cu Au 94.10(9) . . ?
C2 C1 C6 114.0(3) . . ?
C2 C1 Au 122.7(3) . . ?
C6 C1 Au 123.0(3) . . ?
F1 C2 C3 116.8(3) . . ?
F1 C2 C1 119.1(3) . . ?
C3 C2 C1 124.2(4) . . ?
F2 C3 C2 121.5(4) . . ?
F2 C3 C4 119.1(4) . . ?
C2 C3 C4 119.4(4) . . ?
F3 C4 C5 120.2(4) . . ?
F3 C4 C3 121.0(4) . . ?
C5 C4 C3 118.8(4) . . ?
F4 C5 C6 120.7(4) . . ?
F4 C5 C4 119.3(4) . . ?
C6 C5 C4 119.9(4) . . ?
F5 C6 C5 116.7(3) . . ?
F5 C6 C1 119.6(3) . . ?
C5 C6 C1 123.6(4) . . ?
C12 C11 C16 112.6(3) . . ?
C12 C11 Au 127.9(3) . . ?
C16 C11 Au 119.5(3) . . ?
F6 C12 C11 118.4(3) . . ?
F6 C12 C13 117.2(3) . . ?
C11 C12 C13 124.3(4) . . ?
F7 C13 C14 119.9(4) . . ?
F7 C13 C12 120.0(4) . . ?
C14 C13 C12 120.1(4) . . ?
F8 C14 C13 120.7(4) . . ?
F8 C14 C15 120.3(4) . . ?
C13 C14 C15 119.0(4) . . ?
F9 C15 C14 119.5(4) . . ?
F9 C15 C16 120.9(4) . . ?
C14 C15 C16 119.6(4) . . ?
F10 C16 C15 116.5(3) . . ?
F10 C16 C11 119.2(3) . . ?
C15 C16 C11 124.3(4) . . ?
C29 N1 Cu 172.7(3) . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C27 119.2(3) . . ?
C26 C21 C27 122.1(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 119.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 120.5(3) . . ?
C28 C27 C21 126.5(3) . . ?
C27 C28 C29 121.2(3) . . ?
N1 C29 C28 178.6(4) . . ?
C39 N2 Cu 167.7(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C37 118.6(3) . . ?
C36 C31 C37 123.0(3) . . ?
C31 C32 C33 121.1(3) . . ?
C32 C33 C34 119.4(4) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C36 C31 120.7(4) . . ?
C38 C37 C31 127.1(3) . . ?
C37 C38 C39 121.1(3) . . ?
N2 C39 C38 178.9(4) . . ?
C46 C41 C42 119.3(12) . . ?
C46 C41 C47 120.8(15) . . ?
C42 C41 C47 119.8(14) . . ?
C41 C42 C43 120.7(13) . . ?
C42 C43 C44 120.1(13) . . ?
C43 C44 C45 119.4(12) . . ?
C44 C45 C46 119.6(13) . . ?
C41 C46 C45 120.7(14) . . ?
C56 C51 C52 119.5(12) . . ?
C56 C51 C57 120.9(14) . . ?
C52 C51 C57 119.7(15) . . ?
C53 C52 C51 120.0(13) . . ?
C52 C53 C54 120.5(13) . . ?
C55 C54 C53 118.8(13) . . ?
C56 C55 C54 120.2(14) . . ?
C51 C56 C55 120.6(13) . . ?

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