# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_complex-4-revised
_audit_block_doi                 10.5517/cczk19v
_database_code_depnum_ccdc_archive 'CCDC 910107'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H11 Au Cl3 N3'
_chemical_formula_sum            'C13 H11 Au Cl3 N3'
_chemical_formula_weight         512.56

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'
Cl Cl 0.1484 0.1585 '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                   7.8357(9)
_cell_length_b                   9.7387(11)
_cell_length_c                   11.0588(12)
_cell_angle_alpha                115.506(2)
_cell_angle_beta                 92.671(2)
_cell_angle_gamma                96.763(2)
_cell_volume                     751.88(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1838
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            'orange red'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    10.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8614
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         29.35
_reflns_number_total             3658
_reflns_number_gt                3179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0173P)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         3658
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.22459(2) 0.209910(17) 0.642842(16) 0.03210(6) Uani 1 1 d . . .
Cl2 Cl -0.06814(15) 0.20342(14) 0.61545(14) 0.0540(3) Uani 1 1 d . . .
Cl3 Cl 0.51622(14) 0.20995(13) 0.65125(13) 0.0500(3) Uani 1 1 d . . .
C7 C 0.2544(5) 0.3243(4) 0.5308(4) 0.0312(9) Uani 1 1 d . . .
N2 N 0.2378(4) 0.4731(4) 0.5701(3) 0.0328(8) Uani 1 1 d . . .
N1 N 0.2996(4) 0.2718(4) 0.4047(3) 0.0338(8) Uani 1 1 d . . .
C5 C 0.3118(5) 0.3907(5) 0.3641(4) 0.0378(10) Uani 1 1 d . . .
C6 C 0.2731(5) 0.5159(5) 0.4686(4) 0.0395(10) Uani 1 1 d . . .
H6 H 0.2706 0.6127 0.4718 0.047 Uiso 1 1 calc R . .
C8 C 0.1952(5) 0.5735(4) 0.7009(4) 0.0339(9) Uani 1 1 d . . .
C9 C 0.1253(6) 0.7032(5) 0.7215(5) 0.0456(11) Uani 1 1 d . . .
H9 H 0.1049 0.7314 0.6523 0.055 Uiso 1 1 calc R . .
C12 C 0.1912(6) 0.6112(5) 0.9190(5) 0.0448(11) Uani 1 1 d . . .
C11 C 0.1163(6) 0.7447(5) 0.9496(5) 0.0553(13) Uani 1 1 d . . .
H11 H 0.0871 0.8016 1.0358 0.066 Uiso 1 1 calc R . .
C10 C 0.0871(7) 0.7895(5) 0.8501(6) 0.0572(14) Uani 1 1 d . . .
H10 H 0.0409 0.8795 0.8696 0.069 Uiso 1 1 calc R . .
C4 C 0.3593(6) 0.3557(6) 0.2329(5) 0.0512(12) Uani 1 1 d . . .
H4 H 0.3677 0.4312 0.2023 0.061 Uiso 1 1 calc R . .
C1 C 0.3360(6) 0.1250(5) 0.3220(5) 0.0456(11) Uani 1 1 d . . .
H1 H 0.3278 0.0483 0.3512 0.055 Uiso 1 1 calc R . .
N3 N 0.2293(4) 0.5279(4) 0.7949(3) 0.0363(8) Uani 1 1 d . . .
C2 C 0.3828(6) 0.0976(6) 0.2002(5) 0.0569(13) Uani 1 1 d . . .
H2 H 0.4098 0.0013 0.1445 0.068 Uiso 1 1 calc R . .
C3 C 0.3919(6) 0.2159(7) 0.1537(5) 0.0590(14) Uani 1 1 d . . .
H3 H 0.4210 0.1938 0.0674 0.071 Uiso 1 1 calc R . .
C13 C 0.2355(8) 0.5582(7) 1.0230(5) 0.0691(16) Uani 1 1 d . . .
H13A H 0.2034 0.4486 0.9859 0.104 Uiso 1 1 calc R . .
H13B H 0.1741 0.6071 1.0997 0.104 Uiso 1 1 calc R . .
H13C H 0.3577 0.5848 1.0504 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.1985(2) 0.09186(16) 0.78396(14) 0.0646(4) 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 C7 1.996(4) . ?
Au1 Cl3 2.2826(12) . ?
Au1 Cl2 2.2895(12) . ?
Au1 Cl1 2.3062(12) . ?
C7 N1 1.344(5) . ?
C7 N2 1.347(5) . ?
N2 C6 1.385(5) . ?
N2 C8 1.436(5) . ?
N1 C1 1.399(5) . ?
N1 C5 1.406(5) . ?
C5 C6 1.350(6) . ?
C5 C4 1.419(6) . ?
C6 H6 0.9300 . ?
C8 N3 1.323(5) . ?
C8 C9 1.369(6) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9300 . ?
C12 N3 1.330(5) . ?
C12 C11 1.403(6) . ?
C12 C13 1.492(7) . ?
C11 C10 1.366(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C4 C3 1.327(7) . ?
C4 H4 0.9300 . ?
C1 C2 1.334(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.446(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
C7 Au1 Cl3 87.41(11) . . ?
C7 Au1 Cl2 89.32(11) . . ?
Cl3 Au1 Cl2 175.22(5) . . ?
C7 Au1 Cl1 176.34(12) . . ?
Cl3 Au1 Cl1 91.45(5) . . ?
Cl2 Au1 Cl1 92.02(5) . . ?
N1 C7 N2 106.4(3) . . ?
N1 C7 Au1 127.7(3) . . ?
N2 C7 Au1 125.9(3) . . ?
C7 N2 C6 110.4(3) . . ?
C7 N2 C8 124.4(3) . . ?
C6 N2 C8 125.2(3) . . ?
C7 N1 C1 128.0(4) . . ?
C7 N1 C5 109.6(3) . . ?
C1 N1 C5 122.3(4) . . ?
C6 C5 N1 106.5(4) . . ?
C6 C5 C4 136.1(4) . . ?
N1 C5 C4 117.4(4) . . ?
C5 C6 N2 107.0(4) . . ?
C5 C6 H6 126.5 . . ?
N2 C6 H6 126.5 . . ?
N3 C8 C9 124.9(4) . . ?
N3 C8 N2 113.8(3) . . ?
C9 C8 N2 121.2(4) . . ?
C8 C9 C10 116.2(5) . . ?
C8 C9 H9 121.9 . . ?
C10 C9 H9 121.9 . . ?
N3 C12 C11 120.6(4) . . ?
N3 C12 C13 117.1(4) . . ?
C11 C12 C13 122.3(5) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C2 C1 N1 118.4(4) . . ?
C2 C1 H1 120.8 . . ?
N1 C1 H1 120.8 . . ?
C8 N3 C12 118.6(4) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        29.35
_diffrn_measured_fraction_theta_full 0.885
_refine_diff_density_max         0.547
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_complex-2_revised
_audit_block_doi                 10.5517/cczk1bw
_database_code_depnum_ccdc_archive 'CCDC 910108'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Au F6 N7 P'
_chemical_formula_weight         801.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   7.6118(10)
_cell_length_b                   19.781(3)
_cell_length_c                   18.635(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.601(3)
_cell_angle_gamma                90.00
_cell_volume                     2805.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    320
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32002
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         29.29
_reflns_number_total             7305
_reflns_number_gt                4818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0289P)²+2.6642P] 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         7305
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_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 0.25333(3) 0.504764(8) 0.503523(9) 0.02224(7) Uani 1 1 d . . .
P1 P 0.2485(2) 0.36569(7) 0.89834(8) 0.0348(3) Uani 1 1 d . . .
F3 F 0.0992(8) 0.3127(2) 0.9031(3) 0.117(2) Uani 1 1 d . . .
F1 F 0.3199(6) 0.3307(2) 0.82904(19) 0.0820(14) Uani 1 1 d . . .
F2 F 0.1325(7) 0.4126(2) 0.8513(2) 0.0997(17) Uani 1 1 d . . .
F4 F 0.1759(7) 0.3997(2) 0.9677(2) 0.0848(15) Uani 1 1 d . . .
F5 F 0.3652(8) 0.3183(3) 0.9445(2) 0.144(3) Uani 1 1 d . . .
F6 F 0.3933(8) 0.4196(3) 0.8900(3) 0.144(3) Uani 1 1 d . . .
C20 C 0.3531(6) 0.4647(2) 0.5949(2) 0.0223(10) Uani 1 1 d . . .
N4 N 0.4252(5) 0.40239(19) 0.6010(2) 0.0225(9) Uani 1 1 d . . .
C16 C 0.5816(7) 0.2805(3) 0.6360(3) 0.0297(12) Uani 1 1 d . . .
H16 H 0.6363 0.2395 0.6463 0.036 Uiso 1 1 calc R . .
C18 C 0.4745(6) 0.3887(2) 0.6726(2) 0.0247(11) Uani 1 1 d . . .
C15 C 0.5248(7) 0.2952(3) 0.5649(3) 0.0301(12) Uani 1 1 d . . .
H15 H 0.5381 0.2626 0.5293 0.036 Uiso 1 1 calc R . .
C17 C 0.5562(7) 0.3264(2) 0.6891(3) 0.0293(12) Uani 1 1 d . . .
H17 H 0.5921 0.3169 0.7358 0.035 Uiso 1 1 calc R . .
C14 C 0.4522(7) 0.3550(2) 0.5478(3) 0.0272(11) Uani 1 1 d . . .
H14 H 0.4204 0.3644 0.5005 0.033 Uiso 1 1 calc R . .
N6 N 0.3126(6) 0.6050(2) 0.6402(2) 0.0265(9) Uani 1 1 d . . .
C22 C 0.2216(7) 0.5594(3) 0.7532(3) 0.0289(12) Uani 1 1 d . . .
H22 H 0.2127 0.5218 0.7830 0.035 Uiso 1 1 calc R . .
N5 N 0.3586(5) 0.48975(19) 0.6625(2) 0.0242(9) Uani 1 1 d . . .
C21 C 0.2933(6) 0.5548(2) 0.6855(3) 0.0239(11) Uani 1 1 d . . .
C26 C 0.2885(8) 0.7251(3) 0.6136(3) 0.0381(13) Uani 1 1 d . . .
H26A H 0.3999 0.7456 0.6245 0.057 Uiso 1 1 calc R . .
H26B H 0.1966 0.7578 0.6196 0.057 Uiso 1 1 calc R . .
H26C H 0.2879 0.7094 0.5648 0.057 Uiso 1 1 calc R . .
C25 C 0.2590(7) 0.6666(2) 0.6630(3) 0.0270(11) Uani 1 1 d . . .
C19 C 0.4317(6) 0.4442(2) 0.7107(3) 0.0259(11) Uani 1 1 d . . .
H19 H 0.4480 0.4507 0.7598 0.031 Uiso 1 1 calc R . .
C23 C 0.1638(7) 0.6222(3) 0.7744(3) 0.0329(13) Uani 1 1 d . . .
H23 H 0.1122 0.6280 0.8190 0.039 Uiso 1 1 calc R . .
C24 C 0.1831(7) 0.6759(3) 0.7292(3) 0.0346(13) Uani 1 1 d . . .
H24 H 0.1452 0.7187 0.7430 0.041 Uiso 1 1 calc R . .
C12 C 0.3083(7) 0.3973(3) 0.2242(3) 0.0285(11) Uani 1 1 d . . .
N3 N 0.2526(5) 0.45638(19) 0.2518(2) 0.0244(9) Uani 1 1 d . . .
C9 C 0.1963(7) 0.4002(2) 0.3633(3) 0.0291(12) Uani 1 1 d . . .
H9 H 0.1546 0.4026 0.4099 0.035 Uiso 1 1 calc R . .
C11 C 0.3132(7) 0.3388(3) 0.2650(3) 0.0315(12) Uani 1 1 d . . .
H11 H 0.3550 0.2988 0.2453 0.038 Uiso 1 1 calc R . .
C8 C 0.2013(6) 0.4562(2) 0.3193(3) 0.0235(11) Uani 1 1 d . . .
C10 C 0.2560(7) 0.3402(2) 0.3346(3) 0.0299(12) Uani 1 1 d . . .
H10 H 0.2576 0.3010 0.3622 0.036 Uiso 1 1 calc R . .
C13 C 0.3614(8) 0.3995(3) 0.1471(3) 0.0401(14) Uani 1 1 d . . .
H13A H 0.2583 0.4024 0.1171 0.060 Uiso 1 1 calc R . .
H13B H 0.4255 0.3592 0.1356 0.060 Uiso 1 1 calc R . .
H13C H 0.4343 0.4383 0.1392 0.060 Uiso 1 1 calc R . .
C6 C 0.0621(6) 0.5670(2) 0.2983(3) 0.0249(11) Uani 1 1 d . . .
H6 H 0.0439 0.5617 0.2491 0.030 Uiso 1 1 calc R . .
C5 C 0.0163(6) 0.6214(2) 0.3384(3) 0.0247(11) Uani 1 1 d . . .
N1 N 0.0749(5) 0.60595(19) 0.4083(2) 0.0217(9) Uani 1 1 d . . .
C7 C 0.1514(6) 0.5439(2) 0.4128(2) 0.0238(11) Uani 1 1 d . . .
N2 N 0.1406(5) 0.52105(19) 0.3441(2) 0.0229(9) Uani 1 1 d . . .
C3 C -0.0866(7) 0.7273(3) 0.3805(3) 0.0346(13) Uani 1 1 d . . .
H3 H -0.1404 0.7688 0.3724 0.042 Uiso 1 1 calc R . .
C2 C -0.0281(7) 0.7105(3) 0.4509(3) 0.0323(12) Uani 1 1 d . . .
H2 H -0.0449 0.7410 0.4882 0.039 Uiso 1 1 calc R . .
C4 C -0.0655(7) 0.6839(2) 0.3249(3) 0.0299(12) Uani 1 1 d . . .
H4 H -0.1042 0.6953 0.2789 0.036 Uiso 1 1 calc R . .
C1 C 0.0505(7) 0.6514(2) 0.4643(3) 0.0288(12) Uani 1 1 d . . .
H1 H 0.0887 0.6408 0.5106 0.035 Uiso 1 1 calc R . .
C27 C 0.7703(8) 0.3913(3) 1.0120(3) 0.0447(15) Uani 1 1 d . . .
N7 N 0.7734(8) 0.3489(3) 1.0511(3) 0.0622(17) Uani 1 1 d . . .
C28 C 0.7673(9) 0.4475(3) 0.9598(4) 0.068(2) Uani 1 1 d . . .
H28A H 0.8489 0.4383 0.9221 0.102 Uiso 1 1 calc R . .
H28B H 0.7997 0.4888 0.9836 0.102 Uiso 1 1 calc R . .
H28C H 0.6511 0.4519 0.9397 0.102 Uiso 1 1 calc R . .


_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 C7 2.008(5) . ?
Au1 C20 2.020(4) . ?
P1 F6 1.543(5) . ?
P1 F5 1.547(4) . ?
P1 F2 1.547(4) . ?
P1 F3 1.550(4) . ?
P1 F4 1.563(4) . ?
P1 F1 1.568(4) . ?
C20 N4 1.353(6) . ?
C20 N5 1.353(6) . ?
N4 C14 1.383(6) . ?
N4 C18 1.408(6) . ?
C16 C17 1.357(7) . ?
C16 C15 1.420(7) . ?
C16 H16 0.9300 . ?
C18 C19 1.351(7) . ?
C18 C17 1.412(7) . ?
C15 C14 1.342(7) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
N6 C21 1.313(6) . ?
N6 C25 1.355(6) . ?
C22 C23 1.379(7) . ?
C22 C21 1.382(7) . ?
C22 H22 0.9300 . ?
N5 C19 1.385(6) . ?
N5 C21 1.447(6) . ?
C26 C25 1.497(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 C24 1.381(7) . ?
C19 H19 0.9300 . ?
C23 C24 1.365(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C12 N3 1.347(6) . ?
C12 C11 1.384(7) . ?
C12 C13 1.497(7) . ?
N3 C8 1.321(6) . ?
C9 C8 1.380(6) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C11 C10 1.372(7) . ?
C11 H11 0.9300 . ?
C8 N2 1.440(6) . ?
C10 H10 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C6 C5 1.358(7) . ?
C6 N2 1.379(6) . ?
C6 H6 0.9300 . ?
C5 C4 1.407(7) . ?
C5 N1 1.407(6) . ?
N1 C7 1.360(6) . ?
N1 C1 1.392(6) . ?
C7 N2 1.360(6) . ?
C3 C4 1.356(7) . ?
C3 C2 1.421(7) . ?
C3 H3 0.9300 . ?
C2 C1 1.335(7) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C27 N7 1.111(7) . ?
C27 C28 1.477(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C7 Au1 C20 179.26(18) . . ?
F6 P1 F5 94.0(4) . . ?
F6 P1 F2 86.1(3) . . ?
F5 P1 F2 179.2(3) . . ?
F6 P1 F3 177.2(3) . . ?
F5 P1 F3 88.5(4) . . ?
F2 P1 F3 91.4(3) . . ?
F6 P1 F4 92.6(3) . . ?
F5 P1 F4 90.4(2) . . ?
F2 P1 F4 90.3(2) . . ?
F3 P1 F4 88.7(3) . . ?
F6 P1 F1 88.2(3) . . ?
F5 P1 F1 89.3(2) . . ?
F2 P1 F1 89.9(2) . . ?
F3 P1 F1 90.5(3) . . ?
F4 P1 F1 179.2(3) . . ?
N4 C20 N5 104.3(4) . . ?
N4 C20 Au1 125.2(3) . . ?
N5 C20 Au1 130.4(4) . . ?
C20 N4 C14 128.4(4) . . ?
C20 N4 C18 111.0(4) . . ?
C14 N4 C18 120.6(4) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C19 C18 N4 106.1(4) . . ?
C19 C18 C17 134.8(5) . . ?
N4 C18 C17 119.1(4) . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C15 C14 N4 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
N4 C14 H14 120.3 . . ?
C21 N6 C25 116.2(4) . . ?
C23 C22 C21 116.8(5) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C20 N5 C19 111.9(4) . . ?
C20 N5 C21 126.5(4) . . ?
C19 N5 C21 121.5(4) . . ?
N6 C21 C22 125.9(5) . . ?
N6 C21 N5 116.1(4) . . ?
C22 C21 N5 118.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C25 C24 122.1(5) . . ?
N6 C25 C26 117.0(5) . . ?
C24 C25 C26 120.9(5) . . ?
C18 C19 N5 106.6(4) . . ?
C18 C19 H19 126.7 . . ?
N5 C19 H19 126.7 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N3 C12 C11 121.5(5) . . ?
N3 C12 C13 115.5(5) . . ?
C11 C12 C13 123.0(5) . . ?
C8 N3 C12 117.3(4) . . ?
C8 C9 C10 116.7(5) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3 C8 C9 125.3(5) . . ?
N3 C8 N2 113.7(4) . . ?
C9 C8 N2 120.9(4) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 N2 107.1(4) . . ?
C5 C6 H6 126.5 . . ?
N2 C6 H6 126.5 . . ?
C6 C5 C4 135.6(5) . . ?
C6 C5 N1 104.9(4) . . ?
C4 C5 N1 119.5(4) . . ?
C7 N1 C1 126.7(4) . . ?
C7 N1 C5 112.6(4) . . ?
C1 N1 C5 120.8(4) . . ?
N2 C7 N1 102.8(4) . . ?
N2 C7 Au1 133.1(4) . . ?
N1 C7 Au1 124.1(3) . . ?
C7 N2 C6 112.6(4) . . ?
C7 N2 C8 125.6(4) . . ?
C6 N2 C8 121.8(4) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C2 C1 N1 119.2(5) . . ?
C2 C1 H1 120.4 . . ?
N1 C1 H1 120.4 . . ?
N7 C27 C28 179.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        29.29
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         2.282
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_complex-3_revised
_audit_block_doi                 10.5517/cczk1cx
_database_code_depnum_ccdc_archive 'CCDC 910109'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 N3, 0.5(Au Cl4), 0.5(Au Cl2)'
_chemical_formula_sum            'C13 H12 Au Cl3 N3'
_chemical_formula_weight         513.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.3231(16)
_cell_length_b                   9.305(4)
_cell_length_c                   19.116(7)
_cell_angle_alpha                87.056(10)
_cell_angle_beta                 86.072(10)
_cell_angle_gamma                79.910(10)
_cell_volume                     754.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1820
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             482
_exptl_absorpt_coefficient_mu    10.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11721
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         31.99
_reflns_number_total             4405
_reflns_number_gt                2936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0301P)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         4405
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 1.0000 0.5000 0.5000 0.03957(7) Uani 1 2 d S . .
Au2 Au 0.0000 1.0000 0.0000 0.05014(8) Uani 1 2 d S . .
N3 N 0.1393(8) 0.3857(4) 0.20863(18) 0.0427(8) Uani 1 1 d . . .
N2 N 0.5358(7) 0.1872(3) 0.22172(16) 0.0380(7) Uani 1 1 d . . .
N1 N 0.7955(8) 0.1145(3) 0.31413(19) 0.0420(8) Uani 1 1 d . . .
C2 C 1.1326(10) -0.0210(5) 0.3940(3) 0.0547(12) Uani 1 1 d . . .
H2 H 1.2116 -0.0344 0.4383 0.066 Uiso 1 1 calc R . .
C5 C 0.9007(8) 0.0134(4) 0.2616(2) 0.0383(9) Uani 1 1 d . . .
C8 C 0.3153(9) 0.2761(4) 0.1762(2) 0.0379(9) Uani 1 1 d . . .
C6 C 0.7385(9) 0.0608(4) 0.2046(2) 0.0444(10) Uani 1 1 d . . .
H6 H 0.7596 0.0163 0.1617 0.053 Uiso 1 1 calc R . .
C7 C 0.5730(9) 0.2191(4) 0.2873(2) 0.0412(9) Uani 1 1 d . . .
H7 H 0.4644 0.2997 0.3107 0.049 Uiso 1 1 calc R . .
C4 C 1.1319(10) -0.1086(4) 0.2780(3) 0.0525(12) Uani 1 1 d . . .
H4 H 1.2086 -0.1767 0.2444 0.063 Uiso 1 1 calc R . .
C1 C 0.9152(10) 0.0987(5) 0.3790(2) 0.0476(10) Uani 1 1 d . . .
H1 H 0.8487 0.1687 0.4123 0.057 Uiso 1 1 calc R . .
C9 C 0.3044(10) 0.2445(4) 0.1079(2) 0.0496(10) Uani 1 1 d . . .
H9 H 0.4349 0.1646 0.0883 0.059 Uiso 1 1 calc R . .
C3 C 1.2400(10) -0.1255(5) 0.3425(3) 0.0565(12) Uani 1 1 d . . .
H3 H 1.3880 -0.2072 0.3537 0.068 Uiso 1 1 calc R . .
C11 C -0.1000(12) 0.4537(5) 0.1005(3) 0.0566(12) Uani 1 1 d . . .
H11 H -0.2478 0.5161 0.0751 0.068 Uiso 1 1 calc R . .
C10 C 0.0893(11) 0.3372(5) 0.0692(2) 0.0571(12) Uani 1 1 d . . .
H10 H 0.0725 0.3210 0.0221 0.069 Uiso 1 1 calc R . .
C12 C -0.0672(9) 0.4764(4) 0.1702(2) 0.0426(9) Uani 1 1 d . . .
Cl1 Cl 0.6871(3) 0.72312(12) 0.49630(6) 0.0670(3) Uani 1 1 d . . .
Cl2 Cl 0.9808(3) 0.48809(13) 0.38192(6) 0.0670(3) Uani 1 1 d . . .
Cl3 Cl 0.2633(3) 0.84312(13) 0.07871(6) 0.0688(3) Uani 1 1 d . . .
C13 C -0.2683(12) 0.6012(5) 0.2074(3) 0.0665(15) Uani 1 1 d . . .
H13A H -0.4748 0.5785 0.2184 0.100 Uiso 1 1 calc R . .
H13B H -0.2837 0.6880 0.1775 0.100 Uiso 1 1 calc R . .
H13C H -0.1751 0.6168 0.2499 0.100 Uiso 1 1 calc R . .


_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 Cl1 2.2713(12) 2_766 ?
Au1 Cl1 2.2713(12) . ?
Au1 Cl2 2.2734(14) . ?
Au1 Cl2 2.2734(14) 2_766 ?
Au2 Cl3 2.2622(13) 2_575 ?
Au2 Cl3 2.2622(13) . ?
N3 C8 1.316(5) . ?
N3 C12 1.346(5) . ?
N2 C7 1.330(5) . ?
N2 C6 1.377(4) . ?
N2 C8 1.454(5) . ?
N1 C7 1.351(5) . ?
N1 C1 1.367(5) . ?
N1 C5 1.409(5) . ?
C2 C1 1.357(6) . ?
C2 C3 1.417(6) . ?
C2 H2 0.9300 . ?
C5 C6 1.349(5) . ?
C5 C4 1.412(5) . ?
C8 C9 1.359(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C4 C3 1.340(6) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C11 C10 1.375(7) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.502(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
Cl1 Au1 Cl1 180.00(6) 2_766 . ?
Cl1 Au1 Cl2 90.08(4) 2_766 . ?
Cl1 Au1 Cl2 89.92(4) . . ?
Cl1 Au1 Cl2 89.92(4) 2_766 2_766 ?
Cl1 Au1 Cl2 90.08(4) . 2_766 ?
Cl2 Au1 Cl2 180.000(1) . 2_766 ?
Cl3 Au2 Cl3 180.00(5) 2_575 . ?
C8 N3 C12 116.9(4) . . ?
C7 N2 C6 109.6(3) . . ?
C7 N2 C8 123.8(3) . . ?
C6 N2 C8 126.6(3) . . ?
C7 N1 C1 130.5(4) . . ?
C7 N1 C5 107.6(3) . . ?
C1 N1 C5 121.9(3) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C6 C5 N1 107.0(3) . . ?
C6 C5 C4 135.0(4) . . ?
N1 C5 C4 118.0(4) . . ?
N3 C8 C9 126.1(4) . . ?
N3 C8 N2 112.6(3) . . ?
C9 C8 N2 121.3(4) . . ?
C5 C6 N2 107.4(3) . . ?
C5 C6 H6 126.3 . . ?
N2 C6 H6 126.3 . . ?
N2 C7 N1 108.3(3) . . ?
N2 C7 H7 125.8 . . ?
N1 C7 H7 125.8 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C2 C1 N1 118.9(4) . . ?
C2 C1 H1 120.5 . . ?
N1 C1 H1 120.5 . . ?
C8 C9 C10 116.5(4) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N3 C12 C11 121.7(4) . . ?
N3 C12 C13 116.8(4) . . ?
C11 C12 C13 121.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C5 C6 0.2(4) . . . . ?
C1 N1 C5 C6 -179.6(4) . . . . ?
C7 N1 C5 C4 -178.8(4) . . . . ?
C1 N1 C5 C4 1.4(6) . . . . ?
C12 N3 C8 C9 -1.2(6) . . . . ?
C12 N3 C8 N2 178.4(3) . . . . ?
C7 N2 C8 N3 -4.8(5) . . . . ?
C6 N2 C8 N3 176.1(4) . . . . ?
C7 N2 C8 C9 174.8(4) . . . . ?
C6 N2 C8 C9 -4.2(6) . . . . ?
N1 C5 C6 N2 -0.6(4) . . . . ?
C4 C5 C6 N2 178.2(4) . . . . ?
C7 N2 C6 C5 0.8(5) . . . . ?
C8 N2 C6 C5 179.9(3) . . . . ?
C6 N2 C7 N1 -0.7(5) . . . . ?
C8 N2 C7 N1 -179.9(3) . . . . ?
C1 N1 C7 N2 -179.9(4) . . . . ?
C5 N1 C7 N2 0.3(5) . . . . ?
C6 C5 C4 C3 -177.8(5) . . . . ?
N1 C5 C4 C3 0.9(6) . . . . ?
C3 C2 C1 N1 1.8(7) . . . . ?
C7 N1 C1 C2 177.6(4) . . . . ?
C5 N1 C1 C2 -2.7(6) . . . . ?
N3 C8 C9 C10 0.5(6) . . . . ?
N2 C8 C9 C10 -179.1(4) . . . . ?
C5 C4 C3 C2 -1.7(7) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C8 N3 C12 C11 1.8(6) . . . . ?
C8 N3 C12 C13 179.9(4) . . . . ?
C10 C11 C12 N3 -1.7(7) . . . . ?
C10 C11 C12 C13 -179.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.838
_diffrn_reflns_theta_full        31.99
_diffrn_measured_fraction_theta_full 0.838
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.118
