# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mrk87
_database_code_depnum_ccdc_archive 'CCDC 1047386'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_date             2014-10-15T11:13:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            mrk87
_chemical_formula_moiety         'C13 H10 Au F5 N2'
_chemical_formula_sum            'C13 H10 Au F5 N2'
_chemical_formula_weight         486.2
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   7.9054(2)
_cell_length_b                   11.2407(3)
_cell_length_c                   15.0283(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.3950(10)
_cell_angle_gamma                90
_cell_volume                     1299.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    3207
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_special_details           
;
        'multi-scan based on symetry-related measurements'
;

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

_exptl_absorpt_coefficient_mu    11.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_T_max  0.344

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.111714
_diffrn_orient_matrix_ub_12      -0.164322E-1
_diffrn_orient_matrix_ub_13      0.453723E-1
_diffrn_orient_matrix_ub_21      0.573656E-1
_diffrn_orient_matrix_ub_22      0.658311E-1
_diffrn_orient_matrix_ub_23      -0.267945E-1
_diffrn_orient_matrix_ub_31      -0.337298E-1
_diffrn_orient_matrix_ub_32      0.575375E-1
_diffrn_orient_matrix_ub_33      0.436147E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_number            20667
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             3082
_reflns_number_gt                2480
_reflns_threshold_expression     >2σ(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_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0354P)²+0.8305P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3082
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.172

#----------------------------------------------------------------------------#
#                   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'
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
Au1 Au 0.48936(2) 0.878748(15) 0.211708(11) 0.02139(8) Uani 1 1 d . . .
F1 F 0.5992(4) 0.7169(2) 0.06108(19) 0.0322(7) Uani 1 1 d . . .
F2 F 0.4985(4) 0.7168(2) -0.12157(19) 0.0333(7) Uani 1 1 d . . .
F3 F 0.2567(4) 0.8746(2) -0.20978(19) 0.0335(7) Uani 1 1 d . . .
F4 F 0.1231(4) 1.0389(3) -0.11209(19) 0.0355(7) Uani 1 1 d . . .
F5 F 0.2216(4) 1.0427(2) 0.07101(19) 0.0299(6) Uani 1 1 d . . .
N1 N 0.5626(5) 0.8777(3) 0.3526(3) 0.0208(8) Uani 1 1 d . . .
N2 N 0.6903(6) 0.8823(3) 0.6385(3) 0.0233(9) Uani 1 1 d . . .
C1 C 0.4830(6) 0.8054(4) 0.4019(3) 0.0224(10) Uani 1 1 d . . .
H1 H 0.3969 0.7545 0.3705 0.027 Uiso 1 1 calc R . .
C2 C 0.5218(6) 0.8028(4) 0.4957(3) 0.0213(10) Uani 1 1 d . . .
H2 H 0.4629 0.7506 0.5259 0.026 Uiso 1 1 calc R . .
C3 C 0.6516(6) 0.8794(4) 0.5468(3) 0.0201(10) Uani 1 1 d . . .
C4 C 0.7361(6) 0.9526(4) 0.4934(3) 0.0214(10) Uani 1 1 d . . .
H4 H 0.8244 1.0036 0.5223 0.026 Uiso 1 1 calc R . .
C5 C 0.6896(6) 0.9489(4) 0.4001(3) 0.0216(10) Uani 1 1 d . . .
H5 H 0.7483 0.998 0.3676 0.026 Uiso 1 1 calc R . .
C6 C 0.5970(7) 0.8094(5) 0.6911(3) 0.0307(12) Uani 1 1 d . . .
H6A H 0.4745 0.8134 0.6642 0.046 Uiso 1 1 calc R . .
H6B H 0.6192 0.8383 0.7529 0.046 Uiso 1 1 calc R . .
H6C H 0.6355 0.7285 0.6911 0.046 Uiso 1 1 calc R . .
C7 C 0.8361(6) 0.9519(5) 0.6893(3) 0.0296(12) Uani 1 1 d . . .
H7A H 0.9423 0.9217 0.6775 0.044 Uiso 1 1 calc R . .
H7B H 0.8406 0.9462 0.7536 0.044 Uiso 1 1 calc R . .
H7C H 0.8215 1.0336 0.6706 0.044 Uiso 1 1 calc R . .
C8 C 0.4143(6) 0.8790(4) 0.0747(3) 0.0205(10) Uani 1 1 d . . .
C9 C 0.4795(6) 0.7984(4) 0.0208(3) 0.0228(10) Uani 1 1 d . . .
C10 C 0.4293(6) 0.7960(4) -0.0725(3) 0.0237(10) Uani 1 1 d . . .
C11 C 0.3067(7) 0.8759(4) -0.1182(3) 0.0251(11) Uani 1 1 d . . .
C12 C 0.2383(6) 0.9586(4) -0.0681(3) 0.0229(10) Uani 1 1 d . . .
C13 C 0.2926(6) 0.9584(4) 0.0255(3) 0.0213(10) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C8 2.007(5) . ?
Au1 N1 2.062(4) . ?
F1 C9 1.355(5) . ?
F2 C10 1.350(5) . ?
F3 C11 1.341(5) . ?
F4 C12 1.342(5) . ?
F5 C13 1.363(5) . ?
N1 C1 1.349(6) . ?
N1 C5 1.352(6) . ?
N2 C3 1.340(6) . ?
N2 C6 1.453(6) . ?
N2 C7 1.455(6) . ?
C1 C2 1.371(6) . ?
C1 H1 0.93 . ?
C2 C3 1.421(6) . ?
C2 H2 0.93 . ?
C3 C4 1.421(6) . ?
C4 C5 1.364(6) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C9 1.391(6) . ?
C8 C13 1.392(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.382(7) . ?
C11 C12 1.382(7) . ?
C12 C13 1.373(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

# END of CIF

# END of CIF


###############################################End of data for complex 1



C8 Au1 N1 179.09(16) . . ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Au1 120.8(3) . . ?
C5 N1 Au1 122.4(3) . . ?
C3 N2 C6 121.4(4) . . ?
C3 N2 C7 121.2(4) . . ?
C6 N2 C7 117.2(4) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
N2 C3 C2 122.4(4) . . ?
N2 C3 C4 122.8(4) . . ?
C2 C3 C4 114.8(4) . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 114.4(4) . . ?
C9 C8 Au1 122.3(3) . . ?
C13 C8 Au1 123.3(3) . . ?
F1 C9 C10 116.8(4) . . ?
F1 C9 C8 119.7(4) . . ?
C10 C9 C8 123.4(5) . . ?
F2 C10 C9 121.0(4) . . ?
F2 C10 C11 118.9(4) . . ?
C9 C10 C11 120.1(4) . . ?
F3 C11 C12 120.5(4) . . ?
F3 C11 C10 120.6(4) . . ?
C12 C11 C10 118.9(4) . . ?
F4 C12 C13 121.4(4) . . ?
F4 C12 C11 119.3(4) . . ?
C13 C12 C11 119.3(4) . . ?
F5 C13 C12 116.5(4) . . ?
F5 C13 C8 119.6(4) . . ?
C12 C13 C8 123.9(4) . . ?
Data for complex 2 in the paper:
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js7
_database_code_depnum_ccdc_archive 'CCDC 1047387'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_date             2015-01-19T16:46:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'JS7 (CH2Cl2/hexn)'
_chemical_formula_moiety         'C13 H10 Au Cl2 F3 N2'
_chemical_formula_sum            'C13 H10 Au Cl2 F3 N2'
_chemical_formula_weight         519.1
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   8.3077(6)
_cell_length_b                   11.9099(9)
_cell_length_c                   15.3910(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.228(4)
_cell_angle_gamma                90
_cell_volume                     1469.38(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.0(10)
_cell_measurement_reflns_used    1415
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      28.13
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    10.4
_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  0.1825
_exptl_absorpt_correction_T_max  0.2522

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      120.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.116919E-1
_diffrn_orient_matrix_ub_12      0.75872E-1
_diffrn_orient_matrix_ub_13      -0.288124E-1
_diffrn_orient_matrix_ub_21      -0.25848E-1
_diffrn_orient_matrix_ub_22      0.329887E-1
_diffrn_orient_matrix_ub_23      0.545471E-1
_diffrn_orient_matrix_ub_31      0.121482
_diffrn_orient_matrix_ub_32      0.143213E-1
_diffrn_orient_matrix_ub_33      0.269962E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_number            12940
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_full        28.13
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             3516
_reflns_number_gt                2413
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0465P)²+0.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3516
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.097
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.13

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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
Au1 Au 0.51792(3) 0.62577(2) 0.289524(14) 0.05783(12) Uani 1 1 d . . .
Cl1 Cl 0.4929(2) 0.79866(14) 0.62868(12) 0.0748(5) Uani 1 1 d . . .
Cl2 Cl 0.8800(2) 0.43989(15) 0.62340(12) 0.0785(5) Uani 1 1 d . . .
F1 F 0.4234(5) 0.7829(3) 0.4339(2) 0.0726(10) Uani 1 1 d . . .
F2 F 0.7292(6) 0.6196(3) 0.7035(2) 0.0734(11) Uani 1 1 d . . .
F3 F 0.7603(4) 0.4651(3) 0.4301(2) 0.0711(10) Uani 1 1 d . . .
N1 N 0.4461(7) 0.6255(4) 0.1512(4) 0.0578(13) Uani 1 1 d . . .
N2 N 0.3139(7) 0.6172(4) -0.1295(3) 0.0561(13) Uani 1 1 d . . .
C1 C 0.5134(8) 0.6952(5) 0.1020(4) 0.0605(15) Uani 1 1 d . . .
H1 H 0.591 0.7473 0.1327 0.073 Uiso 1 1 calc R . .
C2 C 0.4768(8) 0.6952(5) 0.0111(4) 0.0562(15) Uani 1 1 d . . .
H2 H 0.5322 0.7442 -0.0183 0.067 Uiso 1 1 calc R . .
C3 C 0.3540(8) 0.6207(4) -0.0399(4) 0.0491(13) Uani 1 1 d . . .
C4 C 0.2802(7) 0.5510(5) 0.0119(4) 0.0501(13) Uani 1 1 d . . .
H4 H 0.1968 0.5011 -0.0165 0.06 Uiso 1 1 calc R . .
C5 C 0.3294(8) 0.5555(5) 0.1034(4) 0.0544(14) Uani 1 1 d . . .
H5 H 0.2785 0.5066 0.1352 0.065 Uiso 1 1 calc R . .
C6 C 0.4026(9) 0.6838(5) -0.1822(4) 0.0658(17) Uani 1 1 d . . .
H6A H 0.3557 0.6697 -0.2451 0.099 Uiso 1 1 calc R . .
H6B H 0.5185 0.6634 -0.1658 0.099 Uiso 1 1 calc R . .
H6C H 0.3919 0.7622 -0.1701 0.099 Uiso 1 1 calc R . .
C7 C 0.1721(8) 0.5543(6) -0.1829(4) 0.0696(18) Uani 1 1 d . . .
H7A H 0.1663 0.5628 -0.2456 0.104 Uiso 1 1 calc R . .
H7B H 0.0713 0.5823 -0.1714 0.104 Uiso 1 1 calc R . .
H7C H 0.1851 0.4763 -0.1668 0.104 Uiso 1 1 calc R . .
C8 C 0.5892(9) 0.6241(4) 0.4250(4) 0.0515(14) Uani 1 1 d . . .
C9 C 0.5314(8) 0.7004(5) 0.4760(4) 0.0541(14) Uani 1 1 d . . .
C10 C 0.5735(8) 0.7027(4) 0.5687(4) 0.0500(13) Uani 1 1 d . . .
C11 C 0.6845(9) 0.6201(5) 0.6136(4) 0.0534(14) Uani 1 1 d . . .
C12 C 0.7466(7) 0.5418(5) 0.5659(4) 0.0511(13) Uani 1 1 d . . .
C13 C 0.6976(7) 0.5448(5) 0.4743(4) 0.0512(14) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C8 2.012(6) . ?
Au1 N1 2.055(5) . ?
Cl1 C10 1.712(6) . ?
Cl2 C12 1.723(6) . ?
F1 C9 1.372(7) . ?
F2 C11 1.335(7) . ?
F3 C13 1.350(6) . ?
N1 C1 1.340(8) . ?
N1 C5 1.342(8) . ?
N2 C3 1.331(8) . ?
N2 C7 1.454(8) . ?
N2 C6 1.465(8) . ?
C1 C2 1.352(8) . ?
C1 H1 0.93 . ?
C2 C3 1.423(8) . ?
C2 H2 0.93 . ?
C3 C4 1.399(8) . ?
C4 C5 1.361(7) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C9 1.368(8) . ?
C8 C13 1.386(8) . ?
C9 C10 1.377(8) . ?
C10 C11 1.399(8) . ?
C11 C12 1.370(8) . ?
C12 C13 1.361(7) . ?

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
C8 Au1 N1 179.3(2) . . ?
C1 N1 C5 115.1(5) . . ?
C1 N1 Au1 122.2(4) . . ?
C5 N1 Au1 122.7(4) . . ?
C3 N2 C7 123.1(5) . . ?
C3 N2 C6 122.0(5) . . ?
C7 N2 C6 114.7(5) . . ?
N1 C1 C2 124.8(6) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N2 C3 C4 122.9(6) . . ?
N2 C3 C2 122.6(6) . . ?
C4 C3 C2 114.4(5) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 124.7(6) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 114.4(5) . . ?
C9 C8 Au1 122.4(5) . . ?
C13 C8 Au1 123.1(4) . . ?
C8 C9 F1 119.3(6) . . ?
C8 C9 C10 125.1(6) . . ?
F1 C9 C10 115.6(5) . . ?
C9 C10 C11 117.0(5) . . ?
C9 C10 Cl1 122.8(5) . . ?
C11 C10 Cl1 120.2(4) . . ?
F2 C11 C12 120.7(6) . . ?
F2 C11 C10 118.9(5) . . ?
C12 C11 C10 120.4(6) . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 Cl2 121.8(5) . . ?
C11 C12 Cl2 119.1(5) . . ?
F3 C13 C12 117.0(5) . . ?
F3 C13 C8 119.0(5) . . ?
C12 C13 C8 124.1(5) . . ?

# END of CIF


# END of CIF
