# 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_a15774
_database_code_depnum_ccdc_archive 'CCDC 1008362'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H10 Au Cl N2'
_chemical_formula_sum            'C6 H10 Au Cl N2'
_chemical_formula_weight         342.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   7.3641(7)
_cell_length_b                   13.8244(19)
_cell_length_c                   16.9502(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1725.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1867
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.64

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    17.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0385
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8170
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetl/netI     0.0577
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1510
_reflns_number_gt                1074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)'

_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)+(0.0265P)²+1.3696P] 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         1510
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0741(12) 0.8553(6) 0.2621(5) 0.037(3) Uani 1 1 d . . .
H1A H 0.1060 0.8191 0.3099 0.055 Uiso 1 1 calc R . .
H1B H -0.0515 0.8783 0.2662 0.055 Uiso 1 1 calc R . .
H1C H 0.1558 0.9109 0.2565 0.055 Uiso 1 1 calc R . .
C2 C 0.0924(10) 0.7903(7) 0.1910(5) 0.025(2) Uani 1 1 d . . .
C3 C 0.0622(10) 0.8109(7) 0.1118(6) 0.033(2) Uani 1 1 d . . .
H3 H 0.0261 0.8712 0.0901 0.040 Uiso 1 1 calc R . .
C4 C 0.0956(12) 0.7259(7) 0.0710(6) 0.030(2) Uani 1 1 d . . .
C5 C 0.0779(13) 0.7046(7) -0.0151(5) 0.044(3) Uani 1 1 d . . .
H5A H 0.1111 0.6370 -0.0250 0.066 Uiso 1 1 calc R . .
H5B H 0.1589 0.7473 -0.0450 0.066 Uiso 1 1 calc R . .
H5C H -0.0479 0.7155 -0.0318 0.066 Uiso 1 1 calc R . .
C6 C 0.1955(11) 0.5573(6) 0.1119(5) 0.030(2) Uani 1 1 d . . .
H6A H 0.2267 0.5272 0.1625 0.044 Uiso 1 1 calc R . .
H6B H 0.3002 0.5539 0.0763 0.044 Uiso 1 1 calc R . .
H6C H 0.0926 0.5230 0.0883 0.044 Uiso 1 1 calc R . .
N1 N 0.1439(8) 0.6980(6) 0.1994(4) 0.0267(19) Uani 1 1 d . . .
N2 N 0.1456(8) 0.6598(6) 0.1250(5) 0.0252(18) Uani 1 1 d . . .
Cl1 Cl 0.2115(3) 0.54060(19) 0.41370(14) 0.0398(7) Uani 1 1 d . . .
Au1 Au 0.18067(4) 0.62184(3) 0.29923(2) 0.02836(16) 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
C1 C2 1.510(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.339(11) . ?
C2 C3 1.390(11) . ?
C3 C4 1.386(11) . ?
C3 H3 0.9500 . ?
C4 N2 1.344(11) . ?
C4 C5 1.495(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.481(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 N2 1.367(9) . ?
N1 Au1 2.011(7) . ?
Cl1 Au1 2.253(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.1(8) . . ?
N1 C2 C1 120.5(8) . . ?
C3 C2 C1 129.4(9) . . ?
C4 C3 C2 106.2(9) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N2 C4 C3 106.6(8) . . ?
N2 C4 C5 123.7(9) . . ?
C3 C4 C5 129.7(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C2 N1 N2 105.8(7) . . ?
C2 N1 Au1 128.8(6) . . ?
N2 N1 Au1 124.9(6) . . ?
C4 N2 N1 111.3(8) . . ?
C4 N2 C6 128.0(8) . . ?
N1 N2 C6 120.7(7) . . ?
N1 Au1 Cl1 177.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.214
####################################################################### 
# 
# 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_ch17193
_database_code_depnum_ccdc_archive 'CCDC 1427451'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Au N5 O3'
_chemical_formula_sum            'C12 H20 Au N5 O3'
_chemical_formula_weight         479.30

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'

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

_cell_length_a                   8.4029(5)
_cell_length_b                   20.7542(11)
_cell_length_c                   13.5645(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.439(2)
_cell_angle_gamma                90.00
_cell_volume                     2333.6(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8854
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.05

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    9.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0531
_exptl_absorpt_correction_T_max  0.2958
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15858
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetl/netI     0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4207
_reflns_number_gt                3880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)'

_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)+(0.0329P)²+5.9774P] 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         4207
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003

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
C1 C 0.4250(10) 0.2500 0.7517(7) 0.033(2) Uani 1 2 d S . .
H1A H 0.4521 0.2107 0.7179 0.050 Uiso 0.50 1 calc PR . .
H1B H 0.4876 0.2515 0.8193 0.050 Uiso 1 2 calc SR . .
H1C H 0.4507 0.2878 0.7140 0.050 Uiso 0.50 1 calc PR . .
C2 C 0.2517(9) 0.2500 0.7576(6) 0.0235(19) Uani 1 2 d S . .
C3 C 0.1720(10) 0.2500 0.8391(7) 0.029(2) Uani 1 2 d S . .
H3 H 0.2219 0.2500 0.9073 0.035 Uiso 1 2 calc SR . .
C4 C 0.0098(10) 0.2500 0.8055(7) 0.028(2) Uani 1 2 d S . .
C5 C -0.1360(10) 0.2500 0.8556(7) 0.037(2) Uani 1 2 d S . .
H5A H -0.1034 0.2413 0.9270 0.056 Uiso 0.50 1 calc PR . .
H5B H -0.2111 0.2165 0.8258 0.056 Uiso 0.50 1 calc PR . .
H5C H -0.1889 0.2922 0.8467 0.056 Uiso 0.50 1 calc PR . .
C6 C -0.1584(10) 0.2500 0.6312(7) 0.0266(19) Uani 1 2 d S . .
H6A H -0.1914 0.2945 0.6147 0.040 Uiso 0.50 1 calc PR . .
H6B H -0.2432 0.2281 0.6602 0.040 Uiso 0.50 1 calc PR . .
H6C H -0.1411 0.2274 0.5705 0.040 Uiso 0.50 1 calc PR . .
C7 C 0.5282(10) 0.2500 0.4438(7) 0.038(2) Uani 1 2 d S . .
H7A H 0.5373 0.2910 0.4801 0.056 Uiso 0.50 1 calc PR . .
H7B H 0.6220 0.2445 0.4102 0.056 Uiso 0.50 1 calc PR . .
H7C H 0.5241 0.2145 0.4910 0.056 Uiso 0.50 1 calc PR . .
C8 C 0.3801(10) 0.2500 0.3691(7) 0.027(2) Uani 1 2 d S . .
C9 C 0.3601(12) 0.2500 0.2661(7) 0.035(2) Uani 1 2 d S . .
H9 H 0.4441 0.2500 0.2269 0.042 Uiso 1 2 calc SR . .
C10 C 0.1956(11) 0.2500 0.2297(6) 0.030(2) Uani 1 2 d S . .
C11 C 0.1070(14) 0.2500 0.1236(7) 0.045(3) Uani 1 2 d S . .
H11A H 0.0595 0.2074 0.1074 0.068 Uiso 0.50 1 calc PR . .
H11B H 0.1825 0.2601 0.0779 0.068 Uiso 0.50 1 calc PR . .
H11C H 0.0212 0.2825 0.1166 0.068 Uiso 0.50 1 calc PR . .
C12 C -0.0502(10) 0.2500 0.3125(8) 0.033(2) Uani 1 2 d S . .
H12A H -0.0845 0.2937 0.3268 0.050 Uiso 0.50 1 calc PR . .
H12B H -0.0721 0.2207 0.3653 0.050 Uiso 0.50 1 calc PR . .
H12C H -0.1098 0.2357 0.2481 0.050 Uiso 0.50 1 calc PR . .
C13 C -0.2957(8) 0.4085(4) 0.3137(6) 0.0405(17) Uani 1 1 d . . .
H13A H -0.3086 0.3651 0.2849 0.061 Uiso 1 1 calc R . .
H13B H -0.2899 0.4399 0.2605 0.061 Uiso 1 1 calc R . .
H13C H -0.3881 0.4185 0.3467 0.061 Uiso 1 1 calc R . .
C14 C -0.1447(8) 0.4113(3) 0.3881(5) 0.0292(14) Uani 1 1 d . . .
C15 C -0.1214(7) 0.4079(3) 0.4914(5) 0.0287(14) Uani 1 1 d . . .
H15 H -0.2017 0.4016 0.5323 0.034 Uiso 1 1 calc R . .
C16 C 0.0419(8) 0.4153(3) 0.5227(5) 0.0273(14) Uani 1 1 d . . .
C17 C 0.1339(9) 0.4159(3) 0.6260(5) 0.0383(17) Uani 1 1 d . . .
H17A H 0.2112 0.3802 0.6341 0.057 Uiso 1 1 calc R . .
H17B H 0.0591 0.4111 0.6738 0.057 Uiso 1 1 calc R . .
H17C H 0.1921 0.4568 0.6381 0.057 Uiso 1 1 calc R . .
C18 C 0.2818(8) 0.4302(3) 0.4346(6) 0.0381(17) Uani 1 1 d . . .
H18A H 0.3158 0.3966 0.3918 0.057 Uiso 1 1 calc R . .
H18B H 0.3458 0.4270 0.5017 0.057 Uiso 1 1 calc R . .
H18C H 0.2984 0.4727 0.4063 0.057 Uiso 1 1 calc R . .
C19 C -0.1918(7) 0.4228(3) -0.0100(5) 0.0325(16) Uani 1 1 d . . .
H19A H -0.2322 0.3820 0.0125 0.049 Uiso 1 1 calc R . .
H19B H -0.2467 0.4323 -0.0779 0.049 Uiso 1 1 calc R . .
H19C H -0.2130 0.4575 0.0351 0.049 Uiso 1 1 calc R . .
C20 C -0.0144(7) 0.4177(3) -0.0096(5) 0.0246(14) Uani 1 1 d . . .
C21 C 0.0678(7) 0.4117(3) -0.0887(5) 0.0302(15) Uani 1 1 d . . .
H21 H 0.0221 0.4103 -0.1575 0.036 Uiso 1 1 calc R . .
C22 C 0.2322(7) 0.4081(3) -0.0482(5) 0.0269(14) Uani 1 1 d . . .
C23 C 0.3748(7) 0.4022(4) -0.0981(5) 0.0377(16) Uani 1 1 d . . .
H23A H 0.4485 0.4382 -0.0779 0.057 Uiso 1 1 calc R . .
H23B H 0.3407 0.4031 -0.1707 0.057 Uiso 1 1 calc R . .
H23C H 0.4301 0.3614 -0.0787 0.057 Uiso 1 1 calc R . .
C24 C 0.3839(8) 0.4130(3) 0.1273(5) 0.0355(16) Uani 1 1 d . . .
H24A H 0.4797 0.4081 0.0954 0.053 Uiso 1 1 calc R . .
H24B H 0.3792 0.3776 0.1745 0.053 Uiso 1 1 calc R . .
H24C H 0.3898 0.4542 0.1632 0.053 Uiso 1 1 calc R . .
N1 N 0.1409(8) 0.2500 0.6749(5) 0.0219(15) Uani 1 2 d S . .
N2 N -0.0093(7) 0.2500 0.7032(5) 0.0225(15) Uani 1 2 d S . .
N3 N 0.2338(8) 0.2500 0.3953(5) 0.0227(15) Uani 1 2 d S . .
N4 N 0.1214(8) 0.2500 0.3087(5) 0.0261(16) Uani 1 2 d S . .
N5 N -0.0001(6) 0.4197(2) 0.3562(4) 0.0257(12) Uani 1 1 d . . .
N6 N 0.1112(6) 0.4218(2) 0.4408(4) 0.0269(12) Uani 1 1 d . . .
N7 N 0.0910(6) 0.4192(2) 0.0773(4) 0.0224(11) Uani 1 1 d . . .
N8 N 0.2404(6) 0.4120(2) 0.0516(4) 0.0275(12) Uani 1 1 d . . .
N9 N 0.6227(7) 0.4169(3) 0.6863(4) 0.0344(14) Uani 1 1 d . . .
N10 N 0.6160(9) 0.2500 0.0795(6) 0.0323(18) Uani 1 2 d S . .
O1 O 0.5632(6) 0.3799(3) 0.6179(4) 0.0617(16) Uani 1 1 d . . .
O2 O 0.5425(8) 0.4615(3) 0.7100(5) 0.080(2) Uani 1 1 d . . .
O3 O 0.7604(7) 0.4073(4) 0.7250(5) 0.092(2) Uani 1 1 d . . .
O4 O 0.6760(7) 0.3003(3) 0.1149(5) 0.077(2) Uani 1 1 d . . .
O5 O 0.4878(11) 0.2500 0.0223(7) 0.088(3) Uani 1 2 d S . .
Au1 Au 0.17834(4) 0.2500 0.53259(2) 0.02101(10) Uani 1 2 d S . .
Au2 Au 0.04916(3) 0.421471(11) 0.217439(18) 0.02482(10) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.471(11) . ?
C1 H1A 0.9809 . ?
C1 H1B 0.9809 . ?
C1 H1C 0.9809 . ?
C2 N1 1.335(10) . ?
C2 C3 1.384(12) . ?
C3 C4 1.365(12) . ?
C3 H3 0.9500 . ?
C4 N2 1.370(11) . ?
C4 C5 1.495(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.456(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.471(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.334(10) . ?
C8 C9 1.381(13) . ?
C9 C10 1.389(13) . ?
C9 H9 0.9500 . ?
C10 N4 1.326(11) . ?
C10 C11 1.507(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.451(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.488(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.366(8) . ?
C14 C15 1.384(9) . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 N6 1.343(8) . ?
C16 C17 1.485(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N6 1.460(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.494(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N7 1.353(8) . ?
C20 C21 1.373(9) . ?
C21 C22 1.402(8) . ?
C21 H21 0.9500 . ?
C22 N8 1.346(8) . ?
C22 C23 1.475(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N8 1.450(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 N2 1.378(9) . ?
N1 Au1 2.006(7) . ?
N3 N4 1.381(10) . ?
N3 Au1 1.993(7) . ?
N5 N6 1.357(7) . ?
N5 Au2 1.992(5) . ?
N7 N8 1.366(7) . ?
N7 Au2 1.990(5) . ?
N9 O3 1.206(8) . ?
N9 O2 1.220(7) . ?
N9 O1 1.244(7) . ?
N10 O5 1.220(10) . ?
N10 O4 1.223(6) . ?
N10 O4 1.223(6) 4_565 ?

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
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 109.4 . . ?
C2 C1 H1C 109.6 . . ?
H1A C1 H1C 109.4 . . ?
H1B C1 H1C 109.4 . . ?
N1 C2 C3 108.0(7) . . ?
N1 C2 C1 121.0(8) . . ?
C3 C2 C1 131.0(8) . . ?
C4 C3 C2 108.7(8) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C3 C4 N2 106.5(8) . . ?
C3 C4 C5 134.1(8) . . ?
N2 C4 C5 119.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 107.7(8) . . ?
N3 C8 C7 122.0(8) . . ?
C9 C8 C7 130.3(8) . . ?
C8 C9 C10 108.0(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
N4 C10 C9 106.6(8) . . ?
N4 C10 C11 123.2(9) . . ?
C9 C10 C11 130.3(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 110.0(6) . . ?
N5 C14 C13 119.6(6) . . ?
C15 C14 C13 130.4(6) . . ?
C16 C15 C14 105.9(6) . . ?
C16 C15 H15 127.1 . . ?
C14 C15 H15 127.1 . . ?
N6 C16 C15 107.6(6) . . ?
N6 C16 C17 123.4(6) . . ?
C15 C16 C17 129.0(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C21 110.0(5) . . ?
N7 C20 C19 120.7(6) . . ?
C21 C20 C19 129.3(6) . . ?
C20 C21 C22 106.7(6) . . ?
C20 C21 H21 126.6 . . ?
C22 C21 H21 126.6 . . ?
N8 C22 C21 106.0(5) . . ?
N8 C22 C23 123.7(6) . . ?
C21 C22 C23 130.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 N1 N2 108.1(7) . . ?
C2 N1 Au1 127.6(5) . . ?
N2 N1 Au1 124.3(5) . . ?
C4 N2 N1 108.7(6) . . ?
C4 N2 C6 128.5(7) . . ?
N1 N2 C6 122.7(7) . . ?
C8 N3 N4 107.8(7) . . ?
C8 N3 Au1 128.0(6) . . ?
N4 N3 Au1 124.2(5) . . ?
C10 N4 N3 109.9(7) . . ?
C10 N4 C12 129.1(8) . . ?
N3 N4 C12 121.0(7) . . ?
N6 N5 C14 105.1(5) . . ?
N6 N5 Au2 125.2(4) . . ?
C14 N5 Au2 129.4(4) . . ?
C16 N6 N5 111.4(5) . . ?
C16 N6 C18 128.5(6) . . ?
N5 N6 C18 120.2(5) . . ?
C20 N7 N8 105.8(5) . . ?
C20 N7 Au2 129.8(4) . . ?
N8 N7 Au2 124.1(4) . . ?
C22 N8 N7 111.4(5) . . ?
C22 N8 C24 127.8(5) . . ?
N7 N8 C24 120.7(5) . . ?
O3 N9 O2 122.9(7) . . ?
O3 N9 O1 117.5(6) . . ?
O2 N9 O1 119.6(6) . . ?
O5 N10 O4 120.9(4) . . ?
O5 N10 O4 120.9(4) . 4_565 ?
O4 N10 O4 117.3(8) . 4_565 ?
N3 Au1 N1 175.6(3) . . ?
N7 Au2 N5 176.97(19) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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_a17223
_database_code_depnum_ccdc_archive 'CCDC 1427452'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Au B F4 N4'
_chemical_formula_sum            'C12 H20 Au B F4 N4'
_chemical_formula_weight         504.10

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   8.5936(14)
_cell_length_b                   13.854(2)
_cell_length_c                   14.342(2)
_cell_angle_alpha                77.941(2)
_cell_angle_beta                 82.224(3)
_cell_angle_gamma                77.872(3)
_cell_volume                     1625.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8218
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.93

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2289
_exptl_absorpt_correction_T_max  0.5686
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13731
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetl/netI     0.0382
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5656
_reflns_number_gt                4942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)'

_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)+(0.0368P)²+4.8563P] 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         5656
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.005
_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
C1 C 0.1622(8) 0.1309(5) 0.6287(5) 0.0368(17) Uani 1 1 d . . .
H1A H 0.1454 0.1570 0.6885 0.055 Uiso 1 1 calc R . .
H1B H 0.0727 0.0989 0.6244 0.055 Uiso 1 1 calc R . .
H1C H 0.1688 0.1863 0.5741 0.055 Uiso 1 1 calc R . .
C2 C 0.3209(7) 0.0521(4) 0.6275(4) 0.0181(9) Uani 1 1 d . . .
C3 C 0.3464(9) -0.0443(5) 0.6309(5) 0.0359(17) Uani 1 1 d . . .
H3 H 0.2681 -0.0847 0.6355 0.043 Uiso 1 1 calc R . .
C4 C 0.5105(7) -0.0762(4) 0.6266(4) 0.0181(9) Uani 1 1 d . . .
C5 C 0.6075(10) -0.1794(5) 0.6263(5) 0.0407(18) Uani 1 1 d . . .
H5A H 0.6701 -0.1812 0.5640 0.061 Uiso 1 1 calc R . .
H5B H 0.5361 -0.2281 0.6377 0.061 Uiso 1 1 calc R . .
H5C H 0.6800 -0.1963 0.6769 0.061 Uiso 1 1 calc R . .
C6 C 0.7411(8) 0.0141(5) 0.6146(5) 0.0335(16) Uani 1 1 d . . .
H6A H 0.8084 -0.0523 0.6139 0.050 Uiso 1 1 calc R . .
H6B H 0.7600 0.0397 0.6701 0.050 Uiso 1 1 calc R . .
H6C H 0.7677 0.0604 0.5557 0.050 Uiso 1 1 calc R . .
C7 C 0.2501(8) 0.4508(5) 0.6236(6) 0.0405(19) Uani 1 1 d . . .
H7A H 0.2356 0.4198 0.5707 0.061 Uiso 1 1 calc R . .
H7B H 0.1933 0.5208 0.6140 0.061 Uiso 1 1 calc R . .
H7C H 0.2073 0.4138 0.6842 0.061 Uiso 1 1 calc R . .
C8 C 0.4232(7) 0.4479(4) 0.6266(5) 0.0257(14) Uani 1 1 d . . .
C9 C 0.4980(8) 0.5234(5) 0.6362(5) 0.0319(16) Uani 1 1 d . . .
H9 H 0.4483 0.5905 0.6408 0.038 Uiso 1 1 calc R . .
C10 C 0.6608(8) 0.4828(5) 0.6376(5) 0.0299(16) Uani 1 1 d . . .
C11 C 0.7998(9) 0.5258(5) 0.6469(7) 0.046(2) Uani 1 1 d . . .
H11A H 0.8468 0.4914 0.7064 0.069 Uiso 1 1 calc R . .
H11B H 0.7653 0.5976 0.6483 0.069 Uiso 1 1 calc R . .
H11C H 0.8797 0.5170 0.5923 0.069 Uiso 1 1 calc R . .
C12 C 0.8219(8) 0.3114(5) 0.6212(6) 0.0369(17) Uani 1 1 d . . .
H12A H 0.8294 0.2856 0.5618 0.055 Uiso 1 1 calc R . .
H12B H 0.8197 0.2559 0.6762 0.055 Uiso 1 1 calc R . .
H12C H 0.9147 0.3422 0.6210 0.055 Uiso 1 1 calc R . .
C13 C 0.8332(8) 0.6392(5) 0.8783(6) 0.0354(17) Uani 1 1 d . . .
H13A H 0.8729 0.6771 0.8173 0.053 Uiso 1 1 calc R . .
H13B H 0.8895 0.5691 0.8859 0.053 Uiso 1 1 calc R . .
H13C H 0.8520 0.6688 0.9311 0.053 Uiso 1 1 calc R . .
C14 C 0.6579(7) 0.6429(4) 0.8790(5) 0.0242(14) Uani 1 1 d . . .
C15 C 0.5772(8) 0.5652(4) 0.8814(5) 0.0285(15) Uani 1 1 d . . .
H15 H 0.6229 0.4962 0.8836 0.034 Uiso 1 1 calc R . .
C16 C 0.4171(8) 0.6085(5) 0.8798(5) 0.0296(16) Uani 1 1 d . . .
C17 C 0.2735(8) 0.5605(5) 0.8815(6) 0.042(2) Uani 1 1 d . . .
H17A H 0.1967 0.5754 0.9360 0.063 Uiso 1 1 calc R . .
H17B H 0.3082 0.4876 0.8877 0.063 Uiso 1 1 calc R . .
H17C H 0.2227 0.5875 0.8218 0.063 Uiso 1 1 calc R . .
C18 C 0.2597(8) 0.7825(5) 0.8778(5) 0.0304(15) Uani 1 1 d . . .
H18A H 0.2669 0.8326 0.8188 0.046 Uiso 1 1 calc R . .
H18B H 0.2520 0.8148 0.9333 0.046 Uiso 1 1 calc R . .
H18C H 0.1645 0.7530 0.8806 0.046 Uiso 1 1 calc R . .
C19 C 0.9201(8) 0.9638(5) 0.8711(5) 0.0346(17) Uani 1 1 d . . .
H19A H 0.9148 0.9071 0.9245 0.052 Uiso 1 1 calc R . .
H19B H 1.0049 0.9984 0.8783 0.052 Uiso 1 1 calc R . .
H19C H 0.9432 0.9389 0.8106 0.052 Uiso 1 1 calc R . .
C20 C 0.7626(9) 1.0357(5) 0.8708(5) 0.0312(16) Uani 1 1 d . . .
C21 C 0.7328(9) 1.1379(5) 0.8701(5) 0.0318(16) Uani 1 1 d . . .
H21 H 0.8095 1.1786 0.8689 0.038 Uiso 1 1 calc R . .
C22 C 0.5692(9) 1.1689(4) 0.8713(5) 0.0283(15) Uani 1 1 d . . .
C23 C 0.4702(11) 1.2712(5) 0.8713(6) 0.046(2) Uani 1 1 d . . .
H23A H 0.4150 1.2932 0.8129 0.069 Uiso 1 1 calc R . .
H23B H 0.5395 1.3184 0.8737 0.069 Uiso 1 1 calc R . .
H23C H 0.3912 1.2692 0.9275 0.069 Uiso 1 1 calc R . .
C24 C 0.3406(8) 1.0798(5) 0.8755(5) 0.0324(16) Uani 1 1 d . . .
H24A H 0.3106 1.0337 0.9338 0.049 Uiso 1 1 calc R . .
H24B H 0.3256 1.0542 0.8192 0.049 Uiso 1 1 calc R . .
H24C H 0.2731 1.1463 0.8750 0.049 Uiso 1 1 calc R . .
N1 N 0.4554(6) 0.0889(3) 0.6208(4) 0.0223(11) Uani 1 1 d . . .
N2 N 0.5733(6) 0.0062(4) 0.6210(4) 0.0262(12) Uani 1 1 d . . .
N3 N 0.5306(6) 0.3649(4) 0.6208(4) 0.0247(12) Uani 1 1 d . . .
N4 N 0.6753(6) 0.3866(4) 0.6282(4) 0.0294(13) Uani 1 1 d . . .
N5 N 0.5506(6) 0.7287(4) 0.8778(4) 0.0201(11) Uani 1 1 d . . .
N6 N 0.4037(6) 0.7027(4) 0.8789(3) 0.0188(11) Uani 1 1 d . . .
N7 N 0.6254(6) 1.0044(4) 0.8730(4) 0.0213(11) Uani 1 1 d . . .
N8 N 0.5074(6) 1.0873(4) 0.8732(4) 0.0252(12) Uani 1 1 d . . .
B1 B 0.9178(10) 0.2325(6) 0.3699(7) 0.036(2) Uani 1 1 d . . .
B2 B 1.0024(9) 0.3186(5) 0.8751(6) 0.0280(17) Uani 1 1 d . . .
F1 F 0.9914(7) 0.1891(4) 0.2947(4) 0.0702(15) Uani 1 1 d . . .
F2 F 0.9899(7) 0.3065(4) 0.3818(5) 0.088(2) Uani 1 1 d . . .
F3 F 0.9280(7) 0.1585(4) 0.4496(4) 0.0768(17) Uani 1 1 d . . .
F4 F 0.7605(6) 0.2675(4) 0.3580(6) 0.097(2) Uani 1 1 d . . .
F5 F 1.0399(6) 0.2454(4) 0.9526(4) 0.0652(15) Uani 1 1 d . . .
F6 F 0.8385(5) 0.3495(3) 0.8782(4) 0.0668(16) Uani 1 1 d . . .
F7 F 1.0718(6) 0.3995(4) 0.8736(4) 0.0708(16) Uani 1 1 d . . .
F8 F 1.0588(6) 0.2787(4) 0.7946(4) 0.0661(14) Uani 1 1 d . . .
Au1 Au 0.49808(3) 0.226340(16) 0.618774(17) 0.02314(9) Uani 1 1 d . . .
Au2 Au 0.58589(3) 0.866842(15) 0.875275(16) 0.02002(9) 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
C1 C2 1.558(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.298(9) . ?
C2 N1 1.342(7) . ?
C3 C4 1.384(9) . ?
C3 H3 0.9500 . ?
C4 N2 1.346(7) . ?
C4 C5 1.496(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.458(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.485(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.325(8) . ?
C8 C9 1.376(9) . ?
C9 C10 1.395(9) . ?
C9 H9 0.9500 . ?
C10 N4 1.346(8) . ?
C10 C11 1.475(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.463(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.495(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.341(8) . ?
C14 C15 1.391(8) . ?
C15 C16 1.381(9) . ?
C15 H15 0.9500 . ?
C16 N6 1.283(8) . ?
C16 C17 1.515(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N6 1.476(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.503(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N7 1.333(8) . ?
C20 C21 1.384(9) . ?
C21 C22 1.380(10) . ?
C21 H21 0.9500 . ?
C22 N8 1.340(8) . ?
C22 C23 1.492(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N8 1.455(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 N2 1.360(7) . ?
N1 Au1 2.008(5) . ?
N3 N4 1.362(7) . ?
N3 Au1 2.004(5) . ?
N5 N6 1.382(6) . ?
N5 Au2 1.992(5) . ?
N7 N8 1.362(7) . ?
N7 Au2 1.998(5) . ?
B1 F2 1.353(9) . ?
B1 F4 1.358(10) . ?
B1 F1 1.361(10) . ?
B1 F3 1.366(10) . ?
B2 F5 1.362(9) . ?
B2 F8 1.370(9) . ?
B2 F7 1.371(8) . ?
B2 F6 1.381(8) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 113.5(6) . . ?
C3 C2 C1 130.9(6) . . ?
N1 C2 C1 115.5(5) . . ?
C2 C3 C4 106.2(6) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 106.3(6) . . ?
N2 C4 C5 124.1(6) . . ?
C3 C4 C5 129.6(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 109.7(6) . . ?
N3 C8 C7 121.5(6) . . ?
C9 C8 C7 128.8(6) . . ?
C8 C9 C10 107.1(6) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
N4 C10 C9 105.4(5) . . ?
N4 C10 C11 122.1(6) . . ?
C9 C10 C11 132.4(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 108.6(5) . . ?
N5 C14 C13 122.2(6) . . ?
C15 C14 C13 129.2(6) . . ?
C16 C15 C14 106.2(5) . . ?
C16 C15 H15 126.9 . . ?
C14 C15 H15 126.9 . . ?
N6 C16 C15 107.9(5) . . ?
N6 C16 C17 122.2(6) . . ?
C15 C16 C17 129.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C21 109.9(6) . . ?
N7 C20 C19 121.3(6) . . ?
C21 C20 C19 128.7(6) . . ?
C22 C21 C20 106.2(6) . . ?
C22 C21 H21 126.9 . . ?
C20 C21 H21 126.9 . . ?
N8 C22 C21 107.0(5) . . ?
N8 C22 C23 123.5(7) . . ?
C21 C22 C23 129.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 N1 N2 103.5(5) . . ?
C2 N1 Au1 133.3(4) . . ?
N2 N1 Au1 123.0(4) . . ?
C4 N2 N1 110.4(5) . . ?
C4 N2 C6 128.6(6) . . ?
N1 N2 C6 121.0(5) . . ?
C8 N3 N4 106.8(5) . . ?
C8 N3 Au1 129.5(4) . . ?
N4 N3 Au1 123.3(4) . . ?
C10 N4 N3 111.1(5) . . ?
C10 N4 C12 128.0(5) . . ?
N3 N4 C12 120.8(5) . . ?
C14 N5 N6 105.5(5) . . ?
C14 N5 Au2 129.2(4) . . ?
N6 N5 Au2 125.3(4) . . ?
C16 N6 N5 111.7(5) . . ?
C16 N6 C18 129.9(5) . . ?
N5 N6 C18 118.4(5) . . ?
C20 N7 N8 106.3(5) . . ?
C20 N7 Au2 129.9(4) . . ?
N8 N7 Au2 123.9(4) . . ?
C22 N8 N7 110.7(5) . . ?
C22 N8 C24 128.6(6) . . ?
N7 N8 C24 120.8(5) . . ?
F2 B1 F4 111.2(7) . . ?
F2 B1 F1 111.6(7) . . ?
F4 B1 F1 110.0(8) . . ?
F2 B1 F3 109.3(8) . . ?
F4 B1 F3 107.8(7) . . ?
F1 B1 F3 106.7(6) . . ?
F5 B2 F8 107.7(6) . . ?
F5 B2 F7 110.9(7) . . ?
F8 B2 F7 109.4(6) . . ?
F5 B2 F6 109.5(6) . . ?
F8 B2 F6 110.1(7) . . ?
F7 B2 F6 109.2(6) . . ?
N3 Au1 N1 177.2(2) . . ?
N5 Au2 N7 178.99(19) . . ?

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
N1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 179.4(6) . . . . ?
C2 C3 C4 N2 0.2(7) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
N3 C8 C9 C10 -0.9(8) . . . . ?
C7 C8 C9 C10 178.4(7) . . . . ?
C8 C9 C10 N4 0.5(8) . . . . ?
C8 C9 C10 C11 -179.5(8) . . . . ?
N5 C14 C15 C16 1.0(8) . . . . ?
C13 C14 C15 C16 -179.2(7) . . . . ?
C14 C15 C16 N6 -1.4(8) . . . . ?
C14 C15 C16 C17 -179.7(7) . . . . ?
N7 C20 C21 C22 -0.3(8) . . . . ?
C19 C20 C21 C22 -179.3(7) . . . . ?
C20 C21 C22 N8 0.3(8) . . . . ?
C20 C21 C22 C23 179.9(7) . . . . ?
C3 C2 N1 N2 -0.5(7) . . . . ?
C1 C2 N1 N2 -179.9(5) . . . . ?
C3 C2 N1 Au1 -176.8(5) . . . . ?
C1 C2 N1 Au1 3.9(8) . . . . ?
C3 C4 N2 N1 -0.5(7) . . . . ?
C5 C4 N2 N1 178.6(5) . . . . ?
C3 C4 N2 C6 -179.9(6) . . . . ?
C5 C4 N2 C6 -0.7(10) . . . . ?
C2 N1 N2 C4 0.6(6) . . . . ?
Au1 N1 N2 C4 177.4(4) . . . . ?
C2 N1 N2 C6 -180.0(6) . . . . ?
Au1 N1 N2 C6 -3.2(8) . . . . ?
C9 C8 N3 N4 1.0(7) . . . . ?
C7 C8 N3 N4 -178.4(6) . . . . ?
C9 C8 N3 Au1 173.5(5) . . . . ?
C7 C8 N3 Au1 -5.9(10) . . . . ?
C9 C10 N4 N3 0.1(8) . . . . ?
C11 C10 N4 N3 -179.9(7) . . . . ?
C9 C10 N4 C12 177.1(7) . . . . ?
C11 C10 N4 C12 -2.9(11) . . . . ?
C8 N3 N4 C10 -0.6(7) . . . . ?
Au1 N3 N4 C10 -173.8(4) . . . . ?
C8 N3 N4 C12 -177.9(6) . . . . ?
Au1 N3 N4 C12 9.0(8) . . . . ?
C15 C14 N5 N6 -0.3(7) . . . . ?
C13 C14 N5 N6 179.9(6) . . . . ?
C15 C14 N5 Au2 179.5(4) . . . . ?
C13 C14 N5 Au2 -0.2(9) . . . . ?
C15 C16 N6 N5 1.2(8) . . . . ?
C17 C16 N6 N5 179.7(6) . . . . ?
C15 C16 N6 C18 -179.5(6) . . . . ?
C17 C16 N6 C18 -1.0(11) . . . . ?
C14 N5 N6 C16 -0.6(7) . . . . ?
Au2 N5 N6 C16 179.6(5) . . . . ?
C14 N5 N6 C18 -179.9(5) . . . . ?
Au2 N5 N6 C18 0.2(7) . . . . ?
C21 C20 N7 N8 0.3(7) . . . . ?
C19 C20 N7 N8 179.3(6) . . . . ?
C21 C20 N7 Au2 -179.9(4) . . . . ?
C19 C20 N7 Au2 -0.8(10) . . . . ?
C21 C22 N8 N7 -0.1(7) . . . . ?
C23 C22 N8 N7 -179.8(6) . . . . ?
C21 C22 N8 C24 179.7(6) . . . . ?
C23 C22 N8 C24 0.0(10) . . . . ?
C20 N7 N8 C22 -0.1(7) . . . . ?
Au2 N7 N8 C22 -179.9(4) . . . . ?
C20 N7 N8 C24 -179.9(6) . . . . ?
Au2 N7 N8 C24 0.3(8) . . . . ?
C8 N3 Au1 N1 -31(4) . . . . ?
N4 N3 Au1 N1 140(4) . . . . ?
C2 N1 Au1 N3 30(4) . . . . ?
N2 N1 Au1 N3 -145(4) . . . . ?
C14 N5 Au2 N7 -6(11) . . . . ?
N6 N5 Au2 N7 174(26) . . . . ?
C20 N7 Au2 N5 7(11) . . . . ?
N8 N7 Au2 N5 -174(26) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_a15806a
_database_code_depnum_ccdc_archive 'CCDC 1427453'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Au F6 N4 Sb'
_chemical_formula_sum            'C12 H20 Au F6 N4 Sb'
_chemical_formula_weight         653.04

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'
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'
Sb Sb -0.5866 1.5461 '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'
H H 0.0000 0.0000 '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                   7.450(2)
_cell_length_b                   7.938(2)
_cell_length_c                   8.481(3)
_cell_angle_alpha                89.041(7)
_cell_angle_beta                 84.027(7)
_cell_angle_gamma                68.263(5)
_cell_volume                     463.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1513
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      25.01

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_exptl_absorpt_coefficient_mu    9.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3791
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetl/netI     0.0725
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.10
_reflns_number_total             1621
_reflns_number_gt                1473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)'

_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. The location of the residual 
 peak is 0.4624  0.4732  0.6159. The deepest hole is -2.716.
;

_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)+(0.0640P)²+1.5437P] 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         1621
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5827(19) 0.2575(18) 0.1529(14) 0.039(3) Uani 1 1 d . . .
H1A H 0.5168 0.3865 0.1819 0.059 Uiso 1 1 calc R . .
H1B H 0.4915 0.2130 0.1090 0.059 Uiso 1 1 calc R . .
H1C H 0.6934 0.2416 0.0735 0.059 Uiso 1 1 calc R . .
C2 C 0.6533(16) 0.1531(17) 0.2970(13) 0.029(3) Uani 1 1 d . . .
C3 C 0.7530(16) -0.0312(16) 0.3110(15) 0.033(3) Uani 1 1 d . . .
H3 H 0.7920 -0.1204 0.2280 0.039 Uiso 1 1 calc R . .
C4 C 0.7855(16) -0.0614(15) 0.4692(13) 0.026(2) Uani 1 1 d . . .
C5 C 0.8866(19) -0.2342(18) 0.5497(15) 0.043(3) Uani 1 1 d . . .
H5A H 0.8848 -0.2091 0.6627 0.064 Uiso 1 1 calc R . .
H5B H 1.0214 -0.2889 0.5018 0.064 Uiso 1 1 calc R . .
H5C H 0.8199 -0.3182 0.5374 0.064 Uiso 1 1 calc R . .
C6 C 0.6894(18) 0.1441(16) 0.7144(13) 0.032(3) Uani 1 1 d . . .
H6A H 0.6199 0.2746 0.7341 0.048 Uiso 1 1 calc R . .
H6B H 0.8207 0.1080 0.7467 0.048 Uiso 1 1 calc R . .
H6C H 0.6193 0.0774 0.7755 0.048 Uiso 1 1 calc R . .
N1 N 0.6225(13) 0.2349(12) 0.4396(11) 0.025(2) Uani 1 1 d . . .
N2 N 0.7016(13) 0.1025(12) 0.5449(10) 0.025(2) Uani 1 1 d . . .
Au1 Au 0.5000 0.5000 0.5000 0.0274(3) Uani 1 2 d S . .
Sb1 Sb 1.0000 0.5000 1.0000 0.0294(3) Uani 1 2 d S . .
F1 F 0.8638(12) 0.4402(11) 0.8492(10) 0.056(2) Uani 1 1 d . . .
F2 F 0.7839(14) 0.5554(13) 1.1517(12) 0.075(3) Uani 1 1 d . . .
F3 F 1.0892(15) 0.2575(11) 1.0616(10) 0.061(2) 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
C1 C2 1.495(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.340(14) . ?
C2 C3 1.384(17) . ?
C3 C4 1.389(16) . ?
C3 H3 0.9500 . ?
C4 N2 1.356(14) . ?
C4 C5 1.492(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.466(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 N2 1.367(13) . ?
N1 Au1 2.010(9) . ?
Au1 N1 2.010(9) 2_666 ?
Sb1 F2 1.872(8) . ?
Sb1 F2 1.872(8) 2_767 ?
Sb1 F3 1.874(8) . ?
Sb1 F3 1.874(8) 2_767 ?
Sb1 F1 1.881(7) 2_767 ?
Sb1 F1 1.881(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.3(10) . . ?
N1 C2 C1 121.6(11) . . ?
C3 C2 C1 129.1(11) . . ?
C2 C3 C4 107.1(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N2 C4 C3 106.2(10) . . ?
N2 C4 C5 124.0(10) . . ?
C3 C4 C5 129.8(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C2 N1 N2 107.0(9) . . ?
C2 N1 Au1 129.6(8) . . ?
N2 N1 Au1 123.3(7) . . ?
C4 N2 N1 110.4(9) . . ?
C4 N2 C6 128.0(9) . . ?
N1 N2 C6 121.6(9) . . ?
N1 Au1 N1 180.000(1) . 2_666 ?
F2 Sb1 F2 180.000(1) . 2_767 ?
F2 Sb1 F3 90.4(4) . . ?
F2 Sb1 F3 89.6(4) 2_767 . ?
F2 Sb1 F3 89.6(4) . 2_767 ?
F2 Sb1 F3 90.4(4) 2_767 2_767 ?
F3 Sb1 F3 180.000(2) . 2_767 ?
F2 Sb1 F1 89.3(4) . 2_767 ?
F2 Sb1 F1 90.7(4) 2_767 2_767 ?
F3 Sb1 F1 91.2(4) . 2_767 ?
F3 Sb1 F1 88.8(4) 2_767 2_767 ?
F2 Sb1 F1 90.7(4) . . ?
F2 Sb1 F1 89.3(4) 2_767 . ?
F3 Sb1 F1 88.8(4) . . ?
F3 Sb1 F1 91.2(4) 2_767 . ?
F1 Sb1 F1 180.000(1) 2_767 . ?

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
N1 C2 C3 C4 -0.6(14) . . . . ?
C1 C2 C3 C4 180.0(12) . . . . ?
C2 C3 C4 N2 1.4(13) . . . . ?
C2 C3 C4 C5 -179.8(13) . . . . ?
C3 C2 N1 N2 -0.4(13) . . . . ?
C1 C2 N1 N2 179.1(10) . . . . ?
C3 C2 N1 Au1 176.3(8) . . . . ?
C1 C2 N1 Au1 -4.2(16) . . . . ?
C3 C4 N2 N1 -1.7(13) . . . . ?
C5 C4 N2 N1 179.4(11) . . . . ?
C3 C4 N2 C6 177.9(11) . . . . ?
C5 C4 N2 C6 -1.0(19) . . . . ?
C2 N1 N2 C4 1.3(12) . . . . ?
Au1 N1 N2 C4 -175.7(7) . . . . ?
C2 N1 N2 C6 -178.3(10) . . . . ?
Au1 N1 N2 C6 4.7(14) . . . . ?
C2 N1 Au1 N1 -10(100) . . . 2_666 ?
N2 N1 Au1 N1 166(100) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.323
_refine_diff_density_min         -2.716
_refine_diff_density_rms         0.289
####################################################################### 
# 
# 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_ch16485a
_database_code_depnum_ccdc_archive 'CCDC 1427454'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Au2 Cl4 N4'
_chemical_formula_sum            'C12 H20 Au2 Cl4 N4'
_chemical_formula_weight         756.05

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   6.6824(4)
_cell_length_b                   8.2695(5)
_cell_length_c                   17.5884(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.010(2)
_cell_angle_gamma                90.00
_cell_volume                     971.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1828
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.65

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    15.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1173
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6807
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetl/netI     0.0334
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1709
_reflns_number_gt                987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)'

_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)+(0.0087P)²+7.0873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1709
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4990(16) 0.6354(11) 0.9146(6) 0.050(3) Uani 1 1 d . . .
H1A H 0.4964 0.6734 0.9674 0.075 Uiso 1 1 calc R . .
H1B H 0.6201 0.5710 0.9062 0.075 Uiso 1 1 calc R . .
H1C H 0.3806 0.5687 0.9048 0.075 Uiso 1 1 calc R . .
C2 C 0.4990(15) 0.7759(12) 0.8627(5) 0.037(2) Uani 1 1 d . . .
C3 C 0.4998(13) 0.7838(12) 0.7848(5) 0.037(2) Uani 1 1 d . . .
H3 H 0.5003 0.6946 0.7508 0.044 Uiso 1 1 calc R . .
C4 C 0.4999(13) 0.9471(12) 0.7647(5) 0.036(2) Uani 1 1 d . . .
C5 C 0.4998(15) 1.0279(12) 0.6896(5) 0.053(3) Uani 1 1 d . . .
H5A H 0.4974 1.1454 0.6968 0.080 Uiso 1 1 calc R . .
H5B H 0.3813 0.9943 0.6608 0.080 Uiso 1 1 calc R . .
H5C H 0.6207 0.9974 0.6616 0.080 Uiso 1 1 calc R . .
C6 C 0.5010(15) 1.2050(10) 0.8442(5) 0.036(2) Uani 1 1 d . . .
H6A H 0.5017 1.2254 0.8991 0.054 Uiso 1 1 calc R . .
H6B H 0.3811 1.2535 0.8216 0.054 Uiso 1 1 calc R . .
H6C H 0.6206 1.2530 0.8212 0.054 Uiso 1 1 calc R . .
N1 N 0.5002(11) 0.9278(8) 0.8918(4) 0.0266(17) Uani 1 1 d . . .
N2 N 0.5003(11) 1.0291(9) 0.8303(4) 0.0359(19) Uani 1 1 d . . .
Au1 Au 0.5000 1.0000 1.0000 0.02757(14) Uani 1 2 d S . .
Au2 Au 0.0000 1.0000 1.0000 0.03737(16) Uani 1 2 d S . .
Cl1 Cl -0.0001(4) 0.9740(3) 0.86992(13) 0.0492(7) Uani 1 1 d . . .
Cl2 Cl 0.0003(5) 1.2747(3) 0.98830(15) 0.0562(7) 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
C1 C2 1.477(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.356(11) . ?
C2 C3 1.372(11) . ?
C3 C4 1.396(13) . ?
C3 H3 0.9500 . ?
C4 N2 1.338(10) . ?
C4 C5 1.480(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.475(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 N2 1.368(9) . ?
N1 Au1 1.995(6) . ?
Au1 N1 1.995(6) 3_677 ?
Au1 Au2 3.3412(2) 1_655 ?
Au1 Au2 3.3412(2) . ?
Au2 Cl2 2.281(3) 3_577 ?
Au2 Cl2 2.281(3) . ?
Au2 Cl1 2.298(2) 3_577 ?
Au2 Cl1 2.298(2) . ?
Au2 Au1 3.3412(2) 1_455 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.3(8) . . ?
N1 C2 C1 119.7(7) . . ?
C3 C2 C1 130.9(9) . . ?
C2 C3 C4 107.4(8) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N2 C4 C3 105.8(8) . . ?
N2 C4 C5 122.7(9) . . ?
C3 C4 C5 131.5(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C2 N1 N2 105.7(6) . . ?
C2 N1 Au1 129.5(6) . . ?
N2 N1 Au1 124.8(5) . . ?
C4 N2 N1 111.7(7) . . ?
C4 N2 C6 130.0(8) . . ?
N1 N2 C6 118.2(6) . . ?
N1 Au1 N1 180.000(3) 3_677 . ?
N1 Au1 Au2 90.1(2) 3_677 1_655 ?
N1 Au1 Au2 89.9(2) . 1_655 ?
N1 Au1 Au2 89.9(2) 3_677 . ?
N1 Au1 Au2 90.1(2) . . ?
Au2 Au1 Au2 180.0 1_655 . ?
Cl2 Au2 Cl2 180.00(13) 3_577 . ?
Cl2 Au2 Cl1 90.19(10) 3_577 3_577 ?
Cl2 Au2 Cl1 89.81(10) . 3_577 ?
Cl2 Au2 Cl1 89.81(10) 3_577 . ?
Cl2 Au2 Cl1 90.19(10) . . ?
Cl1 Au2 Cl1 180.000(1) 3_577 . ?
Cl2 Au2 Au1 90.06(8) 3_577 . ?
Cl2 Au2 Au1 89.94(8) . . ?
Cl1 Au2 Au1 90.00(6) 3_577 . ?
Cl1 Au2 Au1 90.00(6) . . ?
Cl2 Au2 Au1 89.94(8) 3_577 1_455 ?
Cl2 Au2 Au1 90.06(8) . 1_455 ?
Cl1 Au2 Au1 90.00(6) 3_577 1_455 ?
Cl1 Au2 Au1 90.00(6) . 1_455 ?
Au1 Au2 Au1 180.0 . 1_455 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.139
