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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1029113'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Au Cl2 N2, Au Cl4'
_chemical_formula_sum            'C10 H8 Au2 Cl6 N2'
_chemical_formula_weight         762.82

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.2745(7)
_cell_length_b                   7.3860(3)
_cell_length_c                   15.4424(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.988(3)
_cell_angle_gamma                90
_cell_volume                     1627.87(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      34.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    18.976
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.209
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0472
_exptl_absorpt_correction_T_max  0.3622
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            20008
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5188
_reflns_number_gt                4587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+4.3315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5188
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23585(2) 0.33208(2) 0.48125(2) 0.01493(4) Uani 1 1 d . . . . .
Au2 Au 0.26423(2) 0.62317(2) -0.08158(2) 0.01684(4) Uani 1 1 d . . . . .
Cl5 Cl 0.26321(8) 0.49963(14) -0.21686(7) 0.0283(2) Uani 1 1 d . . . . .
Cl1 Cl 0.32883(7) 0.24574(14) 0.59355(6) 0.02330(19) Uani 1 1 d . . . . .
Cl3 Cl 0.26454(7) 0.75998(14) 0.05128(6) 0.02429(19) Uani 1 1 d . . . . .
Cl4 Cl 0.42375(7) 0.62041(14) -0.07858(7) 0.0249(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11046(8) 0.29266(16) 0.56541(7) 0.0290(2) Uani 1 1 d . . . . .
Cl6 Cl 0.10508(8) 0.62501(17) -0.08260(8) 0.0344(3) Uani 1 1 d . . . . .
N2 N 0.1601(2) 0.4090(4) 0.37461(19) 0.0169(6) Uani 1 1 d . . . . .
N1 N 0.3427(2) 0.3823(4) 0.39965(19) 0.0141(6) Uani 1 1 d . . . . .
C1 C 0.4342(3) 0.3582(5) 0.4183(3) 0.0193(7) Uani 1 1 d . . . . .
H1C H 0.4523 0.3067 0.4724 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1713(3) 0.5189(5) 0.2305(2) 0.0218(8) Uani 1 1 d . . . . .
H7C H 0.2085 0.5576 0.1836 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2133(3) 0.4640(5) 0.3078(2) 0.0162(7) Uani 1 1 d . . . . .
C4 C 0.3815(3) 0.5092(5) 0.2631(2) 0.0199(7) Uani 1 1 d . . . . .
H4C H 0.3623 0.5629 0.2098 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3153(3) 0.4543(5) 0.3222(2) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.5022(3) 0.4069(6) 0.3604(3) 0.0235(8) Uani 1 1 d . . . . .
H2C H 0.5666 0.3868 0.3740 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0665(3) 0.4078(6) 0.3680(3) 0.0227(8) Uani 1 1 d . . . . .
H10C H 0.0305 0.3702 0.4159 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4759(3) 0.4852(6) 0.2824(3) 0.0250(8) Uani 1 1 d . . . . .
H3C H 0.5220 0.5221 0.2424 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0749(3) 0.5167(6) 0.2226(3) 0.0267(9) Uani 1 1 d . . . . .
H8C H 0.0453 0.5533 0.1698 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0214(3) 0.4612(6) 0.2915(3) 0.0281(9) Uani 1 1 d . . . . .
H9C H -0.0450 0.4594 0.2867 0.034 Uiso 1 1 calc R U . . .


_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 N1 2.029(3) . ?
Au1 N2 2.035(3) . ?
Au1 Cl2 2.2490(11) . ?
Au1 Cl1 2.2575(9) . ?
Au2 Cl6 2.2716(11) . ?
Au2 Cl4 2.2768(10) . ?
Au2 Cl5 2.2795(10) . ?
Au2 Cl3 2.2869(10) . ?
N2 C10 1.338(5) . ?
N2 C6 1.354(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.360(4) . ?
C1 C2 1.379(6) . ?
C1 H1C 0.9500 . ?
C7 C8 1.379(6) . ?
C7 C6 1.387(5) . ?
C7 H7C 0.9500 . ?
C6 C5 1.470(5) . ?
C4 C5 1.386(5) . ?
C4 C3 1.386(6) . ?
C4 H4C 0.9500 . ?
C2 C3 1.383(6) . ?
C2 H2C 0.9500 . ?
C10 C9 1.392(6) . ?
C10 H10C 0.9500 . ?
C3 H3C 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8C 0.9500 . ?
C9 H9C 0.9500 . ?

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
N1 Au1 N2 80.85(12) . . ?
N1 Au1 Cl2 175.34(9) . . ?
N2 Au1 Cl2 94.98(10) . . ?
N1 Au1 Cl1 95.19(8) . . ?
N2 Au1 Cl1 175.96(10) . . ?
Cl2 Au1 Cl1 89.01(4) . . ?
Cl6 Au2 Cl4 179.21(4) . . ?
Cl6 Au2 Cl5 90.32(4) . . ?
Cl4 Au2 Cl5 90.32(4) . . ?
Cl6 Au2 Cl3 89.43(4) . . ?
Cl4 Au2 Cl3 89.96(4) . . ?
Cl5 Au2 Cl3 177.37(4) . . ?
C10 N2 C6 121.1(3) . . ?
C10 N2 Au1 125.1(3) . . ?
C6 N2 Au1 113.8(2) . . ?
C1 N1 C5 120.3(3) . . ?
C1 N1 Au1 125.5(3) . . ?
C5 N1 Au1 114.2(2) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 H1C 119.4 . . ?
C2 C1 H1C 119.4 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7C 120.3 . . ?
C6 C7 H7C 120.3 . . ?
N2 C6 C7 120.2(4) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 123.9(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4C 120.2 . . ?
C3 C4 H4C 120.2 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 124.8(3) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2C 120.3 . . ?
C3 C2 H2C 120.3 . . ?
N2 C10 C9 120.6(4) . . ?
N2 C10 H10C 119.7 . . ?
C9 C10 H10C 119.7 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3C 120.3 . . ?
C4 C3 H3C 120.3 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8C 120.1 . . ?
C9 C8 H8C 120.1 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9C 120.5 . . ?
C10 C9 H9C 120.5 . . ?

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
C5 N1 C1 C2 0.6(5) . . . . ?
Au1 N1 C1 C2 -175.9(3) . . . . ?
C10 N2 C6 C7 -0.6(6) . . . . ?
Au1 N2 C6 C7 179.4(3) . . . . ?
C10 N2 C6 C5 -178.4(3) . . . . ?
Au1 N2 C6 C5 1.6(4) . . . . ?
C8 C7 C6 N2 0.0(6) . . . . ?
C8 C7 C6 C5 177.6(4) . . . . ?
C1 N1 C5 C4 -2.2(5) . . . . ?
Au1 N1 C5 C4 174.6(3) . . . . ?
C1 N1 C5 C6 176.7(3) . . . . ?
Au1 N1 C5 C6 -6.4(4) . . . . ?
C3 C4 C5 N1 2.0(6) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
N2 C6 C5 N1 3.2(5) . . . . ?
C7 C6 C5 N1 -174.5(3) . . . . ?
N2 C6 C5 C4 -177.9(3) . . . . ?
C7 C6 C5 C4 4.4(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
C6 N2 C10 C9 0.8(6) . . . . ?
Au1 N2 C10 C9 -179.2(3) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C5 C4 C3 C2 -0.1(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
N2 C10 C9 C8 -0.4(6) . . . . ?

_refine_diff_density_max         1.725
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.205

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1029114'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Au Br2 N2, 0.5(Au Br4), 0.5(Au Br2)'
_chemical_formula_sum            'C10 H8 Au2 Br5 N2'
_chemical_formula_weight         949.67

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7748(8)
_cell_length_b                   9.3873(8)
_cell_length_c                   12.1551(11)
_cell_angle_alpha                102.236(2)
_cell_angle_beta                 98.441(2)
_cell_angle_gamma                117.4040(10)
_cell_volume                     833.53(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7393
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      31.94

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.784
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    29.551
_shelx_estimated_absorpt_T_min   0.060
_shelx_estimated_absorpt_T_max   0.074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0735
_exptl_absorpt_correction_T_max  0.2174
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            14863
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3108
_reflns_number_gt                2770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+8.8812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3108
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.0000 1.0000 0.0000 0.01943(11) Uani 1 2 d S . P . .
Au3 Au 0.5000 1.0000 0.5000 0.02168(12) Uani 1 2 d S . P . .
Au1 Au -0.07601(4) 0.76803(4) 0.27474(3) 0.01923(10) Uani 1 1 d . . . . .
Br2 Br -0.31737(11) 0.75928(12) 0.34842(8) 0.0272(2) Uani 1 1 d . . . . .
Br5 Br 0.25066(12) 0.74014(12) 0.48953(8) 0.0302(2) Uani 1 1 d . . . . .
Br3 Br -0.26727(12) 0.74833(11) -0.00633(8) 0.0278(2) Uani 1 1 d . . . . .
Br1 Br -0.23177(13) 0.46654(12) 0.21667(10) 0.0361(2) Uani 1 1 d . . . . .
Br4 Br -0.10736(12) 1.17553(12) 0.09394(8) 0.0275(2) Uani 1 1 d . . . . .
N2 N 0.0697(10) 1.0264(9) 0.3203(6) 0.0226(16) Uani 1 1 d . . . . .
N1 N 0.1386(9) 0.7965(9) 0.2159(6) 0.0214(15) Uani 1 1 d . . . . .
C6 C 0.2306(10) 1.0887(11) 0.2946(7) 0.0200(17) Uani 1 1 d . . . . .
C5 C 0.2671(11) 0.9572(11) 0.2361(7) 0.0212(18) Uani 1 1 d . . . . .
C10 C 0.0197(11) 1.1331(12) 0.3695(8) 0.0243(19) Uani 1 1 d . . . . .
H10C H -0.0925 1.0887 0.3864 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4460(12) 0.8666(13) 0.1486(8) 0.029(2) Uani 1 1 d . . . . .
H3C H 0.5517 0.8910 0.1252 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4226(12) 0.9977(12) 0.2038(8) 0.027(2) Uani 1 1 d . . . . .
H4C H 0.5115 1.1124 0.2189 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1258(12) 1.3052(11) 0.3966(8) 0.0252(19) Uani 1 1 d . . . . .
H9C H 0.0882 1.3793 0.4318 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1623(12) 0.6702(12) 0.1621(8) 0.0249(19) Uani 1 1 d . . . . .
H1C H 0.0713 0.5562 0.1470 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3404(12) 1.2569(11) 0.3199(7) 0.0230(19) Uani 1 1 d . . . . .
H7C H 0.4522 1.2989 0.3025 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3167(12) 0.7021(12) 0.1280(8) 0.027(2) Uani 1 1 d . . . . .
H2C H 0.3319 0.6115 0.0912 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2887(12) 1.3683(12) 0.3714(8) 0.028(2) Uani 1 1 d . . . . .
H8C H 0.3646 1.4868 0.3891 0.034 Uiso 1 1 calc R U . . .


_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
Au2 Br4 2.4195(9) . ?
Au2 Br4 2.4195(9) 2_575 ?
Au2 Br3 2.4202(9) . ?
Au2 Br3 2.4202(9) 2_575 ?
Au3 Br5 2.3722(9) . ?
Au3 Br5 2.3722(9) 2_676 ?
Au1 N1 2.035(7) . ?
Au1 N2 2.048(7) . ?
Au1 Br1 2.3845(10) . ?
Au1 Br2 2.3921(9) . ?
N2 C10 1.335(11) . ?
N2 C6 1.371(11) . ?
N1 C5 1.343(11) . ?
N1 C1 1.348(11) . ?
C6 C7 1.350(12) . ?
C6 C5 1.480(12) . ?
C5 C4 1.380(12) . ?
C10 C9 1.373(13) . ?
C10 H10C 0.9500 . ?
C3 C2 1.369(14) . ?
C3 C4 1.390(13) . ?
C3 H3C 0.9500 . ?
C4 H4C 0.9500 . ?
C9 C8 1.383(12) . ?
C9 H9C 0.9500 . ?
C1 C2 1.393(12) . ?
C1 H1C 0.9500 . ?
C7 C8 1.390(13) . ?
C7 H7C 0.9500 . ?
C2 H2C 0.9500 . ?
C8 H8C 0.9500 . ?

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
Br4 Au2 Br4 180.0 . 2_575 ?
Br4 Au2 Br3 90.35(3) . . ?
Br4 Au2 Br3 89.65(3) 2_575 . ?
Br4 Au2 Br3 89.65(3) . 2_575 ?
Br4 Au2 Br3 90.35(3) 2_575 2_575 ?
Br3 Au2 Br3 180.0 . 2_575 ?
Br5 Au3 Br5 180.0 . 2_676 ?
N1 Au1 N2 80.1(3) . . ?
N1 Au1 Br1 96.4(2) . . ?
N2 Au1 Br1 176.5(2) . . ?
N1 Au1 Br2 175.3(2) . . ?
N2 Au1 Br2 95.2(2) . . ?
Br1 Au1 Br2 88.30(3) . . ?
C10 N2 C6 119.7(7) . . ?
C10 N2 Au1 125.8(6) . . ?
C6 N2 Au1 114.6(6) . . ?
C5 N1 C1 118.8(7) . . ?
C5 N1 Au1 115.4(6) . . ?
C1 N1 Au1 125.8(6) . . ?
C7 C6 N2 120.9(8) . . ?
C7 C6 C5 124.8(8) . . ?
N2 C6 C5 114.4(7) . . ?
N1 C5 C4 122.4(8) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 122.0(8) . . ?
N2 C10 C9 121.9(8) . . ?
N2 C10 H10C 119.1 . . ?
C9 C10 H10C 119.1 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3C 120.0 . . ?
C4 C3 H3C 120.0 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 H4C 120.8 . . ?
C3 C4 H4C 120.8 . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9C 120.7 . . ?
C8 C9 H9C 120.7 . . ?
N1 C1 C2 121.8(8) . . ?
N1 C1 H1C 119.1 . . ?
C2 C1 H1C 119.1 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7C 120.2 . . ?
C8 C7 H7C 120.2 . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 H2C 120.6 . . ?
C1 C2 H2C 120.6 . . ?
C9 C8 C7 119.5(8) . . ?
C9 C8 H8C 120.2 . . ?
C7 C8 H8C 120.2 . . ?

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
C10 N2 C6 C7 0.8(12) . . . . ?
Au1 N2 C6 C7 180.0(6) . . . . ?
C10 N2 C6 C5 -177.7(7) . . . . ?
Au1 N2 C6 C5 1.5(9) . . . . ?
C1 N1 C5 C4 -0.1(12) . . . . ?
Au1 N1 C5 C4 178.6(7) . . . . ?
C1 N1 C5 C6 179.6(7) . . . . ?
Au1 N1 C5 C6 -1.8(9) . . . . ?
C7 C6 C5 N1 -178.2(8) . . . . ?
N2 C6 C5 N1 0.2(11) . . . . ?
C7 C6 C5 C4 1.4(13) . . . . ?
N2 C6 C5 C4 179.8(8) . . . . ?
C6 N2 C10 C9 -0.5(13) . . . . ?
Au1 N2 C10 C9 -179.6(7) . . . . ?
N1 C5 C4 C3 -0.1(13) . . . . ?
C6 C5 C4 C3 -179.7(8) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
N2 C10 C9 C8 0.2(14) . . . . ?
C5 N1 C1 C2 0.6(13) . . . . ?
Au1 N1 C1 C2 -178.0(6) . . . . ?
N2 C6 C7 C8 -0.7(13) . . . . ?
C5 C6 C7 C8 177.7(8) . . . . ?
C4 C3 C2 C1 0.7(13) . . . . ?
N1 C1 C2 C3 -0.9(14) . . . . ?
C10 C9 C8 C7 0.0(13) . . . . ?
C6 C7 C8 C9 0.3(13) . . . . ?

_refine_diff_density_max         1.746
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.219

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1029115'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Au Cl2 N4, Au Cl2'
_chemical_formula_sum            'C8 H6 Au2 Cl4 N4'
_chemical_formula_weight         693.90

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   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   48.623(3)
_cell_length_b                   10.4011(6)
_cell_length_c                   11.0193(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5572.8(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      33.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4928
_exptl_absorpt_coefficient_mu    21.788
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0259
_exptl_absorpt_correction_T_max  0.2619
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28273
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         33.40
_reflns_number_total             5046
_reflns_number_gt                4765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0000P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5046
_refine_ls_number_parameters     163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0336
_refine_ls_wR_factor_gt          0.0330
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.006
_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 0.584114(3) 0.773788(12) 0.374579(10) 0.01548(3) Uani 1 1 d . . .
Au2 Au 0.443553(3) 0.508148(12) 0.214732(12) 0.01953(3) Uani 1 1 d . . .
Cl1 Cl 0.62972(2) 0.79547(9) 0.34582(8) 0.0250(2) Uani 1 1 d . . .
Cl2 Cl 0.57704(2) 0.83648(8) 0.18164(8) 0.02128(18) Uani 1 1 d . . .
Cl3 Cl 0.43045(2) 0.55348(8) 0.40725(8) 0.02224(19) Uani 1 1 d . . .
Cl4 Cl 0.45651(3) 0.46763(9) 0.02259(9) 0.0325(2) Uani 1 1 d . . .
N1 N 0.54342(7) 0.7472(2) 0.4137(3) 0.0166(6) Uani 1 1 d . . .
N2 N 0.51401(7) 0.6832(3) 0.5724(3) 0.0206(6) Uani 1 1 d . . .
N3 N 0.56041(6) 0.6591(3) 0.7203(3) 0.0176(6) Uani 1 1 d . . .
N4 N 0.58759(7) 0.7178(3) 0.5518(3) 0.0173(6) Uani 1 1 d . . .
C1 C 0.52244(9) 0.7643(3) 0.3386(3) 0.0217(8) Uani 1 1 d . . .
H1 H 0.5257 0.7925 0.2579 0.026 Uiso 1 1 calc R . .
C2 C 0.49612(8) 0.7415(4) 0.3770(4) 0.0259(8) Uani 1 1 d . . .
H2 H 0.4808 0.7536 0.3249 0.031 Uiso 1 1 calc R . .
C3 C 0.49300(8) 0.7000(4) 0.4955(3) 0.0240(8) Uani 1 1 d . . .
H3 H 0.4749 0.6824 0.5239 0.029 Uiso 1 1 calc R . .
C4 C 0.53850(8) 0.7078(3) 0.5284(3) 0.0160(7) Uani 1 1 d . . .
C5 C 0.56312(8) 0.6931(3) 0.6055(3) 0.0155(7) Uani 1 1 d . . .
C6 C 0.58363(8) 0.6480(3) 0.7851(3) 0.0204(7) Uani 1 1 d . . .
H6 H 0.5823 0.6244 0.8682 0.024 Uiso 1 1 calc R . .
C7 C 0.60944(8) 0.6696(3) 0.7358(3) 0.0217(8) Uani 1 1 d . . .
H7 H 0.6256 0.6594 0.7831 0.026 Uiso 1 1 calc R . .
C8 C 0.61076(8) 0.7067(3) 0.6153(3) 0.0200(7) Uani 1 1 d . . .
H8 H 0.6280 0.7239 0.5783 0.024 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 N1 2.044(3) . yes
Au1 N4 2.045(3) . yes
Au1 Cl2 2.2502(9) . yes
Au1 Cl1 2.2514(10) . yes
Au2 Cl4 2.2488(10) . yes
Au2 Cl3 2.2646(9) . yes
N1 C1 1.326(5) . ?
N1 C4 1.349(4) . ?
N2 C4 1.311(5) . ?
N2 C3 1.338(5) . ?
N3 C5 1.320(4) . ?
N3 C6 1.341(5) . ?
N4 C8 1.332(5) . ?
N4 C5 1.354(5) . ?
C1 C2 1.369(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.476(5) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

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
N1 Au1 N4 80.78(12) . . yes
N1 Au1 Cl2 95.20(8) . . ?
N4 Au1 Cl2 175.92(10) . . ?
N1 Au1 Cl1 175.39(8) . . ?
N4 Au1 Cl1 94.68(10) . . ?
Cl2 Au1 Cl1 89.35(4) . . yes
Cl4 Au2 Cl3 178.77(3) . . yes
C1 N1 C4 119.3(3) . . ?
C1 N1 Au1 126.5(3) . . ?
C4 N1 Au1 114.2(3) . . ?
C4 N2 C3 115.7(3) . . ?
C5 N3 C6 116.7(3) . . ?
C8 N4 C5 119.8(3) . . ?
C8 N4 Au1 126.6(3) . . ?
C5 N4 Au1 113.5(2) . . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 116.6(4) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
N2 C3 C2 123.7(4) . . ?
N2 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N2 C4 N1 124.5(3) . . ?
N2 C4 C5 120.2(3) . . ?
N1 C4 C5 115.3(3) . . ?
N3 C5 N4 123.9(3) . . ?
N3 C5 C4 119.9(3) . . ?
N4 C5 C4 116.2(3) . . ?
N3 C6 C7 122.7(4) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
N4 C8 C7 119.3(4) . . ?
N4 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        33.40
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.178
####################################################################### 
# 
# 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_mag4meoh
_database_code_depnum_ccdc_archive 'CCDC 1029116'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H7 N4, Au Cl4'
_chemical_formula_sum            'C16 H14 Au2 Cl8 N8'
_chemical_formula_weight         995.88

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9124(3)
_cell_length_b                   9.8485(3)
_cell_length_c                   9.9717(3)
_cell_angle_alpha                62.236(2)
_cell_angle_beta                 86.323(2)
_cell_angle_gamma                72.375(2)
_cell_volume                     652.58(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4196
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      33.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    12.071
_shelx_estimated_absorpt_T_min   0.283
_shelx_estimated_absorpt_T_max   0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2789
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.6000
Lambda/2 correction factor = 0.0015
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            12613
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         33.190
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4933
_reflns_number_gt                4595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+1.3079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4933
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.1696(4) 0.8137(3) 0.0358(3) 0.0260(6) Uani 1 1 d . . . . .
H2N H 0.1172 0.7703 0.0003 0.039 Uiso 0.5 1 d R U P A 1
N4 N 0.1767(4) 1.0309(3) 0.0765(3) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.0956(5) 0.9581(4) 0.0312(4) 0.0260(7) Uani 1 1 d . . . . .
C6 C 0.3388(5) 0.7340(4) 0.0931(4) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.3941 0.6310 0.0990 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4346(5) 0.8006(4) 0.1441(4) 0.0287(7) Uani 1 1 d . . . . .
H7 H 0.5551 0.7452 0.1855 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3468(5) 0.9518(4) 0.1321(4) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.4102 1.0008 0.1647 0.031 Uiso 1 1 calc R U . . .
N5 N 0.0922(4) 0.6599(3) -0.1166(3) 0.0208(5) Uani 1 1 d . . . . .
H5N H 0.0724 0.6975 -0.0529 0.031 Uiso 0.5 1 d R U P B 2
N6 N 0.0408(4) 0.4560(3) -0.1569(3) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.0359(4) 0.5313(3) -0.0752(3) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.1069(4) 0.5157(4) -0.2924(4) 0.0208(6) Uani 1 1 d . . . . .
H2A H 0.1121 0.4655 -0.3547 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1682(4) 0.6486(4) -0.3446(4) 0.0228(6) Uani 1 1 d . . . . .
H3 H 0.2158 0.6888 -0.4404 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1573(4) 0.7194(4) -0.2524(4) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.1962 0.8113 -0.2852 0.027 Uiso 1 1 calc R U . . .
Au1 Au -0.31398(2) 0.78351(2) -0.43597(2) 0.01704(4) Uani 1 1 d . . . . .
Cl1 Cl -0.40652(11) 0.70443(9) -0.19565(9) 0.02381(14) Uani 1 1 d . . . . .
Cl2 Cl -0.37587(12) 0.57696(10) -0.44598(10) 0.02707(16) Uani 1 1 d . . . . .
Cl3 Cl -0.21309(12) 0.85924(10) -0.67257(9) 0.02698(16) Uani 1 1 d . . . . .
Cl4 Cl -0.24872(11) 0.98860(9) -0.42548(9) 0.02456(15) 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
N2 C6 1.334(5) . ?
N2 C5 1.344(4) . ?
N2 H2N 0.8640 . ?
N4 C5 1.322(4) . ?
N4 C8 1.336(5) . ?
C5 C5 1.498(8) 2_575 ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N5 C4 1.340(4) . ?
N5 C1 1.344(4) . ?
N5 H5N 0.8580 . ?
N6 C1 1.325(4) . ?
N6 C2 1.342(4) . ?
C1 C1 1.481(6) 2_565 ?
C2 C3 1.392(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
Au1 Cl2 2.2774(8) . yes
Au1 Cl4 2.2788(8) . yes
Au1 Cl3 2.2889(8) . yes
Au1 Cl1 2.2950(8) . yes

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
C6 N2 C5 118.0(3) . . ?
C6 N2 H2N 117.2 . . ?
C5 N2 H2N 124.7 . . ?
C5 N4 C8 116.2(3) . . ?
N4 C5 N2 125.7(3) . . ?
N4 C5 C5 118.0(4) . 2_575 ?
N2 C5 C5 116.2(4) . 2_575 ?
N2 C6 C7 120.4(3) . . ?
N2 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 117.2(3) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N4 C8 C7 122.5(3) . . ?
N4 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C4 N5 C1 117.9(3) . . ?
C4 N5 H5N 128.7 . . ?
C1 N5 H5N 113.1 . . ?
C1 N6 C2 116.3(3) . . ?
N6 C1 N5 125.5(3) . . ?
N6 C1 C1 117.9(3) . 2_565 ?
N5 C1 C1 116.6(3) . 2_565 ?
N6 C2 C3 122.2(3) . . ?
N6 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
N5 C4 C3 120.7(3) . . ?
N5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
Cl2 Au1 Cl4 179.36(3) . . ?
Cl2 Au1 Cl3 90.06(3) . . ?
Cl4 Au1 Cl3 89.78(3) . . ?
Cl2 Au1 Cl1 90.38(3) . . ?
Cl4 Au1 Cl1 89.76(3) . . ?
Cl3 Au1 Cl1 178.30(3) . . ?

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
C8 N4 C5 N2 -0.3(5) . . . . ?
C8 N4 C5 C5 179.7(4) . . . 2_575 ?
C6 N2 C5 N4 1.1(5) . . . . ?
C6 N2 C5 C5 -178.8(4) . . . 2_575 ?
C5 N2 C6 C7 -0.8(5) . . . . ?
N2 C6 C7 C8 -0.2(5) . . . . ?
C5 N4 C8 C7 -0.8(5) . . . . ?
C6 C7 C8 N4 1.0(5) . . . . ?
C2 N6 C1 N5 -0.5(5) . . . . ?
C2 N6 C1 C1 -179.9(3) . . . 2_565 ?
C4 N5 C1 N6 0.8(5) . . . . ?
C4 N5 C1 C1 -179.8(3) . . . 2_565 ?
C1 N6 C2 C3 0.4(5) . . . . ?
N6 C2 C3 C4 -0.6(5) . . . . ?
C1 N5 C4 C3 -1.0(5) . . . . ?
C2 C3 C4 N5 1.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N N5 0.86 1.98 2.793(4) 156.3 . yes
N2 H2N N6 0.86 2.68 3.274(4) 127.4 2_565 ?
C6 H6 Cl1 0.95 2.95 3.812(3) 151.6 2_565 ?
N5 H5N N2 0.86 2.06 2.793(4) 142.9 . yes
N5 H5N N6 0.86 2.26 2.703(4) 112.3 2_565 ?
C2 H2A Cl2 0.95 2.86 3.535(3) 128.7 2_564 ?
C2 H2A Cl3 0.95 2.93 3.708(3) 139.4 2_564 ?
C3 H3 Cl4 0.95 2.91 3.463(3) 118.6 2_574 ?
C4 H4 Cl4 0.95 2.72 3.387(3) 127.4 2_574 ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1029117'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H7 N4), Au Br4, Au Br2'
_chemical_formula_sum            'C16 H14 Au2 Br6 N8'
_chemical_formula_weight         1191.74

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8158(3)
_cell_length_b                   9.9916(4)
_cell_length_c                   17.1423(7)
_cell_angle_alpha                94.9890(10)
_cell_angle_beta                 90.8080(10)
_cell_angle_gamma                106.4590(10)
_cell_volume                     1277.91(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      32.48

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.097
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    20.870
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0127
_exptl_absorpt_correction_T_max  0.0843
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            32103
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7759
_reflns_number_gt                6333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+0.0662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7759
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30593(2) 0.31268(2) 0.46905(2) 0.01420(4) Uani 1 1 d . . . . .
Au2 Au 0.68178(2) 0.19124(2) 0.04342(2) 0.02024(4) Uani 1 1 d . . . . .
Br1 Br 0.42172(4) 0.32837(4) 0.33838(2) 0.01854(8) Uani 1 1 d . . . . .
Br2 Br 0.24655(5) 0.53689(4) 0.46475(2) 0.02004(8) Uani 1 1 d . . . . .
Br5 Br 0.77009(5) 0.33725(4) -0.06003(3) 0.02624(9) Uani 1 1 d . . . . .
Br3 Br 0.18323(5) 0.29365(4) 0.59827(2) 0.02431(9) Uani 1 1 d . . . . .
Br6 Br 0.61228(5) 0.04934(4) 0.15002(3) 0.02573(9) Uani 1 1 d . . . . .
Br4 Br 0.35931(5) 0.08652(4) 0.47210(3) 0.02522(9) Uani 1 1 d . . . . .
N1 N -0.0489(3) 0.3035(3) 0.28233(19) 0.0150(6) Uani 1 1 d . . . . .
H1 H -0.0326 0.3717 0.2516 0.018 Uiso 1 1 calc R U . . .
N7 N 0.1596(4) 0.8476(3) 0.24816(19) 0.0168(6) Uani 1 1 d . . . . .
N4 N 0.0903(4) 0.2908(3) 0.1399(2) 0.0193(7) Uani 1 1 d . . . . .
N8 N 0.1836(4) 0.6248(3) 0.26785(19) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.1183(4) 0.0642(3) 0.15795(19) 0.0177(7) Uani 1 1 d . . . . .
N2 N -0.0154(4) 0.0840(3) 0.30250(19) 0.0161(6) Uani 1 1 d . . . . .
N5 N -0.1610(4) 0.5097(3) 0.21003(19) 0.0165(6) Uani 1 1 d . . . . .
C4 C 0.0011(4) 0.1874(4) 0.2589(2) 0.0148(7) Uani 1 1 d . . . . .
N6 N -0.1671(4) 0.7386(3) 0.1820(2) 0.0207(7) Uani 1 1 d . . . . .
C5 C 0.0772(4) 0.1820(4) 0.1802(2) 0.0156(7) Uani 1 1 d . . . . .
C12 C -0.0904(4) 0.6477(4) 0.2083(2) 0.0167(7) Uani 1 1 d . . . . .
C1 C -0.1224(4) 0.3154(4) 0.3515(2) 0.0173(8) Uani 1 1 d . . . . .
H1A H -0.1575 0.3967 0.3678 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0894(4) 0.0942(4) 0.3715(2) 0.0193(8) Uani 1 1 d . . . . .
H3 H -0.1035 0.0195 0.4039 0.023 Uiso 1 1 calc R U . . .
C2 C -0.1463(5) 0.2078(4) 0.3984(2) 0.0204(8) Uani 1 1 d . . . . .
H2 H -0.2002 0.2114 0.4475 0.024 Uiso 1 1 calc R U . . .
C13 C 0.0920(5) 0.7063(4) 0.2425(2) 0.0164(7) Uani 1 1 d . . . . .
C11 C -0.3349(5) 0.6841(4) 0.1535(2) 0.0210(8) Uani 1 1 d . . . . .
H11 H -0.3961 0.7447 0.1339 0.025 Uiso 1 1 calc R U . . .
C9 C -0.3291(5) 0.4584(4) 0.1804(2) 0.0207(8) Uani 1 1 d . . . . .
H9 H -0.3862 0.3606 0.1793 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1766(5) 0.0555(4) 0.0860(2) 0.0228(8) Uani 1 1 d . . . . .
H6 H 0.2092 -0.0260 0.0674 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3206(4) 0.9118(4) 0.2811(2) 0.0191(8) Uani 1 1 d . . . . .
H14 H 0.3654 1.0111 0.2860 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4205(5) 0.8304(4) 0.3080(2) 0.0224(8) Uani 1 1 d . . . . .
H15 H 0.5361 0.8717 0.3318 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1461(5) 0.2782(4) 0.0670(2) 0.0218(8) Uani 1 1 d . . . . .
H8 H 0.1549 0.3526 0.0350 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3467(5) 0.6873(4) 0.2991(2) 0.0199(8) Uani 1 1 d . . . . .
H16 H 0.4158 0.6300 0.3160 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1917(5) 0.1607(4) 0.0368(2) 0.0240(9) Uani 1 1 d . . . . .
H7 H 0.2312 0.1526 -0.0151 0.029 Uiso 1 1 calc R U . . .
C10 C -0.4215(5) 0.5440(4) 0.1514(3) 0.0248(9) Uani 1 1 d . . . . .
H10 H -0.5407 0.5069 0.1307 0.030 Uiso 1 1 calc R U . . .
H7A H 0.105(5) 0.900(4) 0.225(2) 0.021(11) Uiso 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 Br4 2.4160(4) . yes
Au1 Br2 2.4200(4) . yes
Au1 Br3 2.4276(4) . yes
Au1 Br1 2.4287(4) . yes
Au2 Br5 2.3798(4) . yes
Au2 Br6 2.3847(4) . yes
N1 C1 1.336(5) . ?
N1 C4 1.356(4) . ?
N1 H1 0.8800 . ?
N7 C14 1.332(4) . ?
N7 C13 1.354(4) . ?
N7 H7A 0.88(4) . ?
N4 C5 1.319(4) . ?
N4 C8 1.336(5) . ?
N8 C13 1.322(4) . ?
N8 C16 1.331(4) . ?
N3 C6 1.326(5) . ?
N3 C5 1.332(4) . ?
N2 C4 1.305(4) . ?
N2 C3 1.333(5) . ?
N5 C12 1.335(4) . ?
N5 C9 1.342(4) . ?
C4 C5 1.486(5) . ?
N6 C12 1.326(4) . ?
N6 C11 1.337(4) . ?
C12 C13 1.470(5) . ?
C1 C2 1.370(5) . ?
C1 H1A 0.9500 . ?
C3 C2 1.378(5) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C11 C10 1.368(5) . ?
C11 H11 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C8 C7 1.382(5) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?

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
Br4 Au1 Br2 178.839(15) . . ?
Br4 Au1 Br3 90.217(14) . . ?
Br2 Au1 Br3 89.800(14) . . ?
Br4 Au1 Br1 89.623(14) . . ?
Br2 Au1 Br1 90.331(13) . . ?
Br3 Au1 Br1 178.617(14) . . ?
Br5 Au2 Br6 176.419(14) . . ?
C1 N1 C4 120.8(3) . . ?
C1 N1 H1 119.6 . . ?
C4 N1 H1 119.6 . . ?
C14 N7 C13 121.6(3) . . ?
C14 N7 H7A 117(3) . . ?
C13 N7 H7A 121(3) . . ?
C5 N4 C8 115.4(3) . . ?
C13 N8 C16 117.2(3) . . ?
C6 N3 C5 115.4(3) . . ?
C4 N2 C3 117.2(3) . . ?
C12 N5 C9 115.2(3) . . ?
N2 C4 N1 122.7(3) . . ?
N2 C4 C5 120.5(3) . . ?
N1 C4 C5 116.9(3) . . ?
C12 N6 C11 115.5(3) . . ?
N4 C5 N3 127.9(4) . . ?
N4 C5 C4 116.8(3) . . ?
N3 C5 C4 115.2(3) . . ?
N6 C12 N5 127.8(3) . . ?
N6 C12 C13 116.3(3) . . ?
N5 C12 C13 115.9(3) . . ?
N1 C1 C2 118.6(3) . . ?
N1 C1 H1A 120.7 . . ?
C2 C1 H1A 120.7 . . ?
N2 C3 C2 123.2(3) . . ?
N2 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N8 C13 N7 121.8(3) . . ?
N8 C13 C12 121.4(3) . . ?
N7 C13 C12 116.7(3) . . ?
N6 C11 C10 122.3(3) . . ?
N6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N5 C9 C10 121.7(3) . . ?
N5 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
N3 C6 C7 122.4(4) . . ?
N3 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N7 C14 C15 118.3(3) . . ?
N7 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
N4 C8 C7 122.3(3) . . ?
N4 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N8 C16 C15 123.4(3) . . ?
N8 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C8 C7 C6 116.5(4) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?

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
C3 N2 C4 N1 1.9(5) . . . . ?
C3 N2 C4 C5 -178.2(3) . . . . ?
C1 N1 C4 N2 -1.6(5) . . . . ?
C1 N1 C4 C5 178.4(3) . . . . ?
C8 N4 C5 N3 2.4(5) . . . . ?
C8 N4 C5 C4 -175.0(3) . . . . ?
C6 N3 C5 N4 -1.2(5) . . . . ?
C6 N3 C5 C4 176.3(3) . . . . ?
N2 C4 C5 N4 -179.7(3) . . . . ?
N1 C4 C5 N4 0.3(4) . . . . ?
N2 C4 C5 N3 2.5(5) . . . . ?
N1 C4 C5 N3 -177.5(3) . . . . ?
C11 N6 C12 N5 -0.5(6) . . . . ?
C11 N6 C12 C13 -178.0(3) . . . . ?
C9 N5 C12 N6 1.0(6) . . . . ?
C9 N5 C12 C13 178.4(3) . . . . ?
C4 N1 C1 C2 0.0(5) . . . . ?
C4 N2 C3 C2 -0.6(5) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
N2 C3 C2 C1 -0.9(5) . . . . ?
C16 N8 C13 N7 -0.4(5) . . . . ?
C16 N8 C13 C12 -178.9(3) . . . . ?
C14 N7 C13 N8 -1.4(6) . . . . ?
C14 N7 C13 C12 177.2(3) . . . . ?
N6 C12 C13 N8 -177.5(3) . . . . ?
N5 C12 C13 N8 4.8(5) . . . . ?
N6 C12 C13 N7 3.9(5) . . . . ?
N5 C12 C13 N7 -173.8(3) . . . . ?
C12 N6 C11 C10 -0.1(6) . . . . ?
C12 N5 C9 C10 -0.8(6) . . . . ?
C5 N3 C6 C7 -0.8(5) . . . . ?
C13 N7 C14 C15 1.6(6) . . . . ?
N7 C14 C15 C16 -0.1(6) . . . . ?
C5 N4 C8 C7 -1.7(5) . . . . ?
C13 N8 C16 C15 2.0(6) . . . . ?
C14 C15 C16 N8 -1.7(6) . . . . ?
N4 C8 C7 C6 0.0(5) . . . . ?
N3 C6 C7 C8 1.3(6) . . . . ?
N6 C11 C10 C9 0.2(6) . . . . ?
N5 C9 C10 C11 0.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N8 0.88 2.60 3.243(4) 130.5 . yes
N1 H1 N5 0.88 2.09 2.827(4) 141.3 . yes
N7 H7A N3 0.88(4) 2.06(4) 2.853(4) 149(3) 1_565 yes
N7 H7A N2 0.88(4) 2.58(4) 3.130(4) 122(3) 1_565 yes

_refine_diff_density_max         1.624
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.203

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1029118'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N3, Au Cl4'
_chemical_formula_sum            'C10 H10 Au Cl4 N3'
_chemical_formula_weight         510.98

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.33010(10)
_cell_length_b                   8.8484(2)
_cell_length_c                   9.5177(3)
_cell_angle_alpha                75.735(2)
_cell_angle_beta                 79.898(2)
_cell_angle_gamma                89.850(2)
_cell_volume                     347.627(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6311
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      32.96

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_F_000             238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    11.332
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1318
_exptl_absorpt_correction_T_max  0.2516
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            8501
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0245
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         33.189
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2585
_reflns_number_gt                2568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0108P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2585
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0298
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.5000 0.0000 -1.0000 0.01812(4) Uani 1 2 d S . P . .
Cl1 Cl -0.35442(13) 0.25912(6) -1.07288(6) 0.03071(12) Uani 1 1 d . . . . .
Cl2 Cl -0.32818(12) -0.01543(6) -0.78423(5) 0.02813(11) Uani 1 1 d . . . . .
N1 N -0.4674(7) 0.4228(3) -0.3958(3) 0.0175(6) Uani 0.5 1 d . . P . .
H1 H -0.4535 0.3609 -0.3094 0.021 Uiso 0.5 1 calc R U P A 1
C1 C -0.2849(4) 0.3733(2) -0.4924(2) 0.0312(5) Uani 0.5 1 d . . P B 1
N2 N -0.3162(4) 0.4633(2) -0.6296(3) 0.0338(5) Uani 0.5 1 d . . P B 1
H2 H -0.4434 0.5414 -0.6377 0.041 Uiso 0.5 1 calc R U P B 1
N2B N -0.2849(4) 0.3733(2) -0.4924(2) 0.0312(5) Uani 0.5 1 d . . P B 2
C1B C -0.3162(4) 0.4633(2) -0.6296(3) 0.0338(5) Uani 0.5 1 d . . P B 2
C2 C -0.0869(5) 0.2529(2) -0.4791(2) 0.0261(4) Uani 1 1 d . . . . .
H2A H -0.0666 0.1922 -0.3841 0.031 Uiso 1 1 calc R U . B 1
C3 C 0.0825(5) 0.2191(2) -0.6019(2) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.2212 0.1352 -0.5931 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0494(5) 0.3093(2) -0.7405(3) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.1646 0.2870 -0.8271 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1498(5) 0.4300(2) -0.7510(3) 0.0291(5) Uani 1 1 d . . . . .
H5 H -0.1713 0.4915 -0.8455 0.035 Uiso 1 1 calc R U . B 1


_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 Cl2 2.2775(5) . yes
Au1 Cl2 2.2775(5) 2_453 ?
Au1 Cl1 2.2816(5) 2_453 ?
Au1 Cl1 2.2816(5) . yes
N1 C1 1.266(4) . ?
N1 C1B 1.410(4) 2_464 ?
N1 N2 1.410(4) 2_464 ?
N1 H1 0.8800 . ?
C1 C2 1.361(3) . ?
C1 N2 1.381(3) . ?
N2 C5 1.347(3) . ?
N2 H2 0.8800 . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?

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
Cl2 Au1 Cl2 180.00(2) . 2_453 ?
Cl2 Au1 Cl1 90.616(19) . 2_453 ?
Cl2 Au1 Cl1 89.383(19) 2_453 2_453 ?
Cl2 Au1 Cl1 89.384(19) . . ?
Cl2 Au1 Cl1 90.616(19) 2_453 . ?
Cl1 Au1 Cl1 180.0 2_453 . ?
C1 N1 N2 145.4(3) . 2_464 ?
C1 N1 H1 107.3 . . ?
N2 N1 H1 107.3 2_464 . ?
N1 C1 C2 131.0(2) . . ?
N1 C1 N2 108.3(2) . . ?
C2 C1 N2 120.7(2) . . ?
C5 N2 C1 119.24(19) . . ?
C5 N2 H2 120.4 . . ?
C1 N2 H2 120.4 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N2 C5 C4 121.2(2) . . ?
N2 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?

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
N2 N1 C1 C2 178.0(3) 2_464 . . . ?
C1B N1 C1 N2 -3.4(5) 2_464 . . . ?
N2 N1 C1 N2 -3.4(5) 2_464 . . . ?
N1 C1 N2 C5 -178.3(2) . . . . ?
C2 C1 N2 C5 0.5(3) . . . . ?
N1 C1 C2 C3 178.2(2) . . . . ?
N2 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C1 N2 C5 C4 -0.2(3) . . . . ?
C3 C4 C5 N2 -0.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.88 2.32 3.180(3) 164.3 1_556 yes

_refine_diff_density_max         1.042
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.160

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1029119'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N3, Au Br4'
_chemical_formula_sum            'C10 H10 Au Br4 N3'
_chemical_formula_weight         688.82

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6997(4)
_cell_length_b                   8.4522(7)
_cell_length_c                   9.9255(8)
_cell_angle_alpha                78.427(4)
_cell_angle_beta                 78.859(4)
_cell_angle_gamma                88.910(4)
_cell_volume                     378.89(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2477
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      33.14

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_F_000             310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    20.238
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_T_max  0.4355
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.6000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_number            6112
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.483
_diffrn_reflns_theta_max         33.296
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2768
_reflns_number_gt                2559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+1.6818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2768
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.5000 0.0000 -1.0000 0.02569(10) Uani 1 2 d S . P . .
Br1 Br -0.42152(16) 0.29086(7) -1.06103(7) 0.04232(16) Uani 1 1 d . . . . .
Br2 Br -0.30183(15) -0.00645(8) -0.79100(7) 0.04089(16) Uani 1 1 d . . . . .
N1 N -0.492(2) 0.4233(11) -0.3963(9) 0.0290(17) Uani 0.5 1 d . . P . .
H1 H -0.5107 0.3575 -0.3141 0.035 Uiso 0.5 1 calc R U P A 1
C1 C -0.2904(12) 0.3751(7) -0.4795(7) 0.0391(12) Uani 0.5 1 d . . P B 1
N2 N -0.2961(12) 0.4541(7) -0.6140(8) 0.0435(14) Uani 0.5 1 d . . P B 1
H2 H -0.4233 0.5301 -0.6294 0.052 Uiso 0.5 1 calc R U P B 1
N2B N -0.2904(12) 0.3751(7) -0.4795(7) 0.0391(12) Uani 0.5 1 d . . P B 2
C1B C -0.2961(12) 0.4541(7) -0.6140(8) 0.0435(14) Uani 0.5 1 d . . P B 2
C2 C -0.0949(13) 0.2551(7) -0.4557(7) 0.0332(11) Uani 1 1 d . . . . .
H2A H -0.0950 0.1989 -0.3627 0.040 Uiso 1 1 calc R U . B 1
C3 C 0.0998(13) 0.2154(7) -0.5644(7) 0.0355(11) Uani 1 1 d . . . . .
H3 H 0.2372 0.1335 -0.5474 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0940(14) 0.2971(8) -0.7013(8) 0.0402(13) Uani 1 1 d . . . . .
H4 H 0.2269 0.2712 -0.7785 0.048 Uiso 1 1 calc R U . . .
C5 C -0.1073(15) 0.4154(8) -0.7223(7) 0.0399(13) Uani 1 1 d . . . . .
H5 H -0.1130 0.4708 -0.8150 0.048 Uiso 1 1 calc R U . B 1


_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 Br2 2.4234(6) 2_453 ?
Au1 Br2 2.4234(6) . yes
Au1 Br1 2.4285(6) . yes
Au1 Br1 2.4285(6) 2_453 ?
N1 C1 1.252(11) . ?
N1 C1B 1.427(11) 2_464 ?
N1 N2 1.427(11) 2_464 ?
N1 H1 0.8800 . ?
C1 C2 1.372(8) . ?
C1 N2 1.372(10) . ?
N2 C5 1.346(10) . ?
N2 H2 0.8800 . ?
C2 C3 1.366(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?

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
Br2 Au1 Br2 180.0 2_453 . ?
Br2 Au1 Br1 90.63(2) 2_453 . ?
Br2 Au1 Br1 89.37(2) . . ?
Br2 Au1 Br1 89.37(2) 2_453 2_453 ?
Br2 Au1 Br1 90.63(2) . 2_453 ?
Br1 Au1 Br1 180.0 . 2_453 ?
C1 N1 N2 143.0(8) . 2_464 ?
C1 N1 H1 108.5 . . ?
N2 N1 H1 108.5 2_464 . ?
N1 C1 C2 130.3(7) . . ?
N1 C1 N2 109.6(7) . . ?
C2 C1 N2 119.9(6) . . ?
C5 N2 C1 120.0(6) . . ?
C5 N2 H2 120.0 . . ?
C1 N2 H2 120.0 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C5 C4 121.2(6) . . ?
N2 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?

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
N2 N1 C1 C2 172.7(10) 2_464 . . . ?
C1B N1 C1 N2 -12.4(17) 2_464 . . . ?
N2 N1 C1 N2 -12.4(17) 2_464 . . . ?
N1 C1 N2 C5 -176.5(7) . . . . ?
C2 C1 N2 C5 -1.0(9) . . . . ?
N1 C1 C2 C3 176.0(8) . . . . ?
N2 C1 C2 C3 1.6(9) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C1 N2 C5 C4 0.0(9) . . . . ?
C3 C4 C5 N2 0.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br1 0.88 2.58 3.370(9) 150.6 1_556 yes

_refine_diff_density_max         2.305
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.238

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1029120'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N3, Au Br2'
_chemical_formula_sum            'C10 H10 Au Br2 N3'
_chemical_formula_weight         529.00

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.1745(5)
_cell_length_b                   16.2911(14)
_cell_length_c                   9.6859(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.567(3)
_cell_angle_gamma                90
_cell_volume                     1268.01(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2688
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    17.880
_shelx_estimated_absorpt_T_min   0.116
_shelx_estimated_absorpt_T_max   0.255
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1547
_exptl_absorpt_correction_T_max  0.5241
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_number            5768
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.909
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             1363
_reflns_number_gt                1304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+3.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1363
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 0.01159(2) 0.2500 0.03315(13) Uani 1 2 d S T P . .
Br1 Br 0.24126(7) 0.01222(3) 0.32925(6) 0.04595(15) Uani 1 1 d . . . . .
N1 N 0.2426(8) 0.3158(4) 0.7352(6) 0.0309(13) Uani 0.5 1 d . . P . .
H1 H 0.2403 0.3692 0.7221 0.037 Uiso 0.5 1 calc R U P A 2
C1 C 0.1359(5) 0.2831(3) 0.6306(4) 0.0437(10) Uani 0.5 1 d . . P B 1
N2 N 0.1457(5) 0.1993(3) 0.6453(4) 0.0447(10) Uani 0.5 1 d . . P B 1
H2 H 0.2128 0.1778 0.7177 0.054 Uiso 0.5 1 calc R U P B 1
N2B N 0.1359(5) 0.2831(3) 0.6306(4) 0.0437(10) Uani 0.5 1 d . . P B 2
C1B C 0.1457(5) 0.1993(3) 0.6453(4) 0.0447(10) Uani 0.5 1 d . . P B 2
C2 C 0.0528(6) 0.1491(3) 0.5492(5) 0.0403(9) Uani 1 1 d . . . . .
H2A H 0.0611 0.0912 0.5606 0.048 Uiso 1 1 calc R U . B 1
C3 C -0.0529(5) 0.1818(3) 0.4356(4) 0.0403(10) Uani 1 1 d . . . . .
H3 H -0.1175 0.1469 0.3680 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0638(5) 0.2668(3) 0.4212(4) 0.0382(9) Uani 1 1 d . . . . .
H4 H -0.1366 0.2904 0.3437 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0308(5) 0.3164(3) 0.5190(4) 0.0390(9) Uani 1 1 d . . . . .
H5 H 0.0230 0.3743 0.5090 0.047 Uiso 1 1 calc R U . B 1


_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 Br1 2.3787(5) 2_655 ?
Au1 Br1 2.3787(5) . yes
N1 N2 1.359(7) 7_556 ?
N1 C1B 1.359(7) 7_556 ?
N1 H1 0.8800 . ?
C1 C5 1.364(6) . ?
C1 N2 1.374(7) . ?
N2 C2 1.361(6) . ?
N2 H2 0.8800 . ?
C2 C3 1.376(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?

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
Br1 Au1 Br1 179.50(2) 2_655 . ?
C1B N1 H1 107.1 7_556 . ?
C5 C1 N2 119.5(4) . . ?
C2 N2 C1 120.8(4) . . ?
C2 N2 H2 119.6 . . ?
C1 N2 H2 119.6 . . ?
N2 C2 C3 120.3(4) . . ?
N2 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C1 C5 C4 120.5(5) . . ?
C1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?

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
C1 N2 C2 C3 -0.1(6) . . . . ?
N2 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
N2 C1 C5 C4 -0.5(6) . . . . ?
C3 C4 C5 C1 0.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br1 0.88 2.39 3.268(6) 173.4 4 yes

_refine_diff_density_max         1.295
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.123

# start Validation Reply Form
_vrf_PUBL911_GLOBAL              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         89 Report
RESPONSE: The crystal was diffractin only weakly. This also caused alerts
019 and 028. 
;
# end Validation Reply Form

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1029121'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H13 N2, Au Cl4'
_chemical_formula_sum            'C18 H13 Au Cl4 N2'
_chemical_formula_weight         596.07

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6761(3)
_cell_length_b                   8.1287(3)
_cell_length_c                   14.9509(5)
_cell_angle_alpha                83.223(2)
_cell_angle_beta                 85.307(2)
_cell_angle_gamma                87.353(2)
_cell_volume                     922.63(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3535
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.68

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    8.555
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5116
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            21305
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5387
_reflns_number_gt                4223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5387
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.04215(2) 0.12172(2) 0.77291(2) 0.01599(5) Uani 1 1 d . . . . .
Cl1 Cl 1.05297(16) -0.16000(13) 0.77783(8) 0.0254(3) Uani 1 1 d . . . . .
Cl4 Cl 1.29207(16) 0.10691(14) 0.84739(8) 0.0265(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78961(15) 0.13335(14) 0.70148(8) 0.0248(3) Uani 1 1 d . . . . .
Cl3 Cl 1.02920(15) 0.40389(13) 0.76862(8) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.4531(5) 0.5681(5) 0.2028(3) 0.0180(8) Uani 1 1 d . . . . .
N2 N 0.5822(5) 0.6229(4) 0.3506(2) 0.0150(8) Uani 1 1 d . . . . .
C6 C 0.3864(6) 0.2695(6) 0.1540(3) 0.0215(10) Uani 1 1 d . . . . .
H6C H 0.360(6) 0.166(6) 0.135(3) 0.026 Uiso 1 1 d . U . . .
C10 C 0.6639(6) 0.3371(5) 0.3949(3) 0.0187(10) Uani 1 1 d . . . . .
H10C H 0.667(5) 0.221(5) 0.379(3) 0.022 Uiso 1 1 d . U . . .
C14 C 0.8143(6) 0.7634(6) 0.5695(3) 0.0237(11) Uani 1 1 d . . . . .
H14C H 0.857(6) 0.806(6) 0.615(3) 0.028 Uiso 1 1 d . U . . .
C16 C 0.6584(6) 0.8364(6) 0.4357(3) 0.0218(10) Uani 1 1 d . . . . .
H16C H 0.600(6) 0.915(5) 0.392(3) 0.026 Uiso 1 1 d . U . . .
C17 C 0.6597(5) 0.6667(5) 0.4220(3) 0.0154(9) Uani 1 1 d . . . . .
C7 C 0.4678(6) 0.2787(6) 0.2305(3) 0.0200(10) Uani 1 1 d . . . . .
H7C H 0.501(6) 0.181(5) 0.266(3) 0.024 Uiso 1 1 d . U . . .
C1 C 0.3720(6) 0.5695(6) 0.1252(3) 0.0189(10) Uani 1 1 d . . . . .
C15 C 0.7355(7) 0.8828(6) 0.5073(3) 0.0267(11) Uani 1 1 d . . . . .
H15C H 0.743(6) 0.997(6) 0.513(3) 0.032 Uiso 1 1 d . U . . .
C12 C 0.7405(6) 0.5466(5) 0.4852(3) 0.0170(10) Uani 1 1 d . . . . .
C2 C 0.3270(6) 0.7190(6) 0.0740(3) 0.0207(10) Uani 1 1 d . . . . .
H2C H 0.347(6) 0.827(6) 0.097(3) 0.025 Uiso 1 1 d . U . . .
C11 C 0.7383(6) 0.3792(6) 0.4682(3) 0.0191(10) Uani 1 1 d . . . . .
H11C H 0.789(6) 0.302(5) 0.510(3) 0.023 Uiso 1 1 d . U . . .
C30 C 0.3343(6) 0.4140(6) 0.0988(3) 0.0191(10) Uani 1 1 d . . . . .
C3 C 0.2438(6) 0.7115(6) -0.0029(3) 0.0237(11) Uani 1 1 d . . . . .
H3C H 0.208(6) 0.806(6) -0.037(3) 0.028 Uiso 1 1 d . U . . .
C5 C 0.2501(6) 0.4130(7) 0.0184(3) 0.0265(11) Uani 1 1 d . . . . .
H5C H 0.220(6) 0.305(6) -0.003(3) 0.032 Uiso 1 1 d . U . . .
C4 C 0.2073(6) 0.5576(6) -0.0310(3) 0.0253(11) Uani 1 1 d . . . . .
H4C H 0.158(6) 0.564(5) -0.091(3) 0.030 Uiso 1 1 d . U . . .
C13 C 0.8154(6) 0.5992(6) 0.5589(3) 0.0212(10) Uani 1 1 d . . . . .
H13C H 0.865(6) 0.523(5) 0.598(3) 0.025 Uiso 1 1 d . U . . .
C8 C 0.5028(6) 0.4337(5) 0.2559(3) 0.0169(9) Uani 1 1 d . . . . .
C9 C 0.5857(5) 0.4661(5) 0.3374(3) 0.0145(9) Uani 1 1 d . . . . .
H1N H 0.465(6) 0.669(6) 0.226(3) 0.023(13) Uiso 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 Cl1 2.2804(11) . ?
Au1 Cl2 2.2815(12) . ?
Au1 Cl3 2.2848(11) . ?
Au1 Cl4 2.2872(12) . ?
N1 C8 1.332(5) . ?
N1 C1 1.359(5) . ?
N1 H1N 0.94(4) . ?
N2 C9 1.312(5) . ?
N2 C17 1.354(5) . ?
C6 C7 1.358(6) . ?
C6 C30 1.415(6) . ?
C6 H6C 0.96(4) . ?
C10 C11 1.361(6) . ?
C10 C9 1.418(6) . ?
C10 H10C 1.00(4) . ?
C14 C13 1.362(6) . ?
C14 C15 1.413(7) . ?
C14 H14C 0.90(5) . ?
C16 C15 1.364(6) . ?
C16 C17 1.417(6) . ?
C16 H16C 0.98(4) . ?
C17 C12 1.432(6) . ?
C7 C8 1.402(6) . ?
C7 H7C 0.94(4) . ?
C1 C2 1.403(6) . ?
C1 C30 1.418(6) . ?
C15 H15C 0.94(5) . ?
C12 C13 1.403(6) . ?
C12 C11 1.414(6) . ?
C2 C3 1.368(6) . ?
C2 H2C 1.00(4) . ?
C11 H11C 0.92(4) . ?
C30 C5 1.412(6) . ?
C3 C4 1.413(7) . ?
C3 H3C 0.92(4) . ?
C5 C4 1.354(7) . ?
C5 H5C 1.01(5) . ?
C4 H4C 1.00(5) . ?
C13 H13C 0.89(4) . ?
C8 C9 1.476(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Cl2 89.78(4) . . ?
Cl1 Au1 Cl3 179.55(5) . . ?
Cl2 Au1 Cl3 89.98(4) . . ?
Cl1 Au1 Cl4 89.66(4) . . ?
Cl2 Au1 Cl4 178.69(5) . . ?
Cl3 Au1 Cl4 90.56(4) . . ?
C8 N1 C1 126.0(4) . . ?
C8 N1 H1N 115(3) . . ?
C1 N1 H1N 119(3) . . ?
C9 N2 C17 118.9(4) . . ?
C7 C6 C30 121.4(4) . . ?
C7 C6 H6C 122(3) . . ?
C30 C6 H6C 116(3) . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 H10C 123(3) . . ?
C9 C10 H10C 120(3) . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14C 126(3) . . ?
C15 C14 H14C 114(3) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16C 123(3) . . ?
C17 C16 H16C 117(3) . . ?
N2 C17 C16 119.0(4) . . ?
N2 C17 C12 122.1(4) . . ?
C16 C17 C12 118.9(4) . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7C 120(3) . . ?
C8 C7 H7C 120(3) . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 C30 117.2(4) . . ?
C2 C1 C30 121.6(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15C 119(3) . . ?
C14 C15 H15C 120(3) . . ?
C13 C12 C11 124.1(4) . . ?
C13 C12 C17 119.5(4) . . ?
C11 C12 C17 116.5(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2C 122(3) . . ?
C1 C2 H2C 120(3) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11C 123(3) . . ?
C12 C11 H11C 116(3) . . ?
C5 C30 C6 124.2(4) . . ?
C5 C30 C1 118.0(4) . . ?
C6 C30 C1 117.8(4) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3C 121(3) . . ?
C4 C3 H3C 118(3) . . ?
C4 C5 C30 120.2(5) . . ?
C4 C5 H5C 119(3) . . ?
C30 C5 H5C 121(3) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4C 123(3) . . ?
C3 C4 H4C 116(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13C 121(3) . . ?
C12 C13 H13C 119(3) . . ?
N1 C8 C7 117.6(4) . . ?
N1 C8 C9 115.4(4) . . ?
C7 C8 C9 127.0(4) . . ?
N2 C9 C10 123.8(4) . . ?
N2 C9 C8 114.2(4) . . ?
C10 C9 C8 122.0(4) . . ?

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
C9 N2 C17 C16 179.1(4) . . . . ?
C9 N2 C17 C12 -2.0(6) . . . . ?
C15 C16 C17 N2 179.9(4) . . . . ?
C15 C16 C17 C12 1.0(7) . . . . ?
C30 C6 C7 C8 -0.3(7) . . . . ?
C8 N1 C1 C2 -179.3(4) . . . . ?
C8 N1 C1 C30 1.0(7) . . . . ?
C17 C16 C15 C14 -1.2(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
N2 C17 C12 C13 -178.7(4) . . . . ?
C16 C17 C12 C13 0.2(6) . . . . ?
N2 C17 C12 C11 1.2(6) . . . . ?
C16 C17 C12 C11 -179.9(4) . . . . ?
N1 C1 C2 C3 -179.3(4) . . . . ?
C30 C1 C2 C3 0.4(7) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C13 C12 C11 C10 -179.6(4) . . . . ?
C17 C12 C11 C10 0.5(6) . . . . ?
C7 C6 C30 C5 179.7(5) . . . . ?
C7 C6 C30 C1 0.8(7) . . . . ?
N1 C1 C30 C5 180.0(4) . . . . ?
C2 C1 C30 C5 0.3(7) . . . . ?
N1 C1 C30 C6 -1.1(6) . . . . ?
C2 C1 C30 C6 179.3(4) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C6 C30 C5 C4 -179.0(5) . . . . ?
C1 C30 C5 C4 -0.1(7) . . . . ?
C30 C5 C4 C3 -0.8(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C15 C14 C13 C12 1.0(7) . . . . ?
C11 C12 C13 C14 179.0(4) . . . . ?
C17 C12 C13 C14 -1.2(7) . . . . ?
C1 N1 C8 C7 -0.5(7) . . . . ?
C1 N1 C8 C9 -179.0(4) . . . . ?
C6 C7 C8 N1 0.2(7) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C17 N2 C9 C10 1.1(6) . . . . ?
C17 N2 C9 C8 -178.0(4) . . . . ?
C11 C10 C9 N2 0.5(7) . . . . ?
C11 C10 C9 C8 179.5(4) . . . . ?
N1 C8 C9 N2 6.6(6) . . . . ?
C7 C8 C9 N2 -171.6(4) . . . . ?
N1 C8 C9 C10 -172.5(4) . . . . ?
C7 C8 C9 C10 9.3(7) . . . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.212

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1029122'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Au Br4, C18 H13 N2'
_chemical_formula_sum            'C18 H13 Au Br4 N2'
_chemical_formula_weight         773.91

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9238(3)
_cell_length_b                   8.3217(3)
_cell_length_c                   15.1134(6)
_cell_angle_alpha                83.055(2)
_cell_angle_beta                 84.5380(10)
_cell_angle_gamma                86.890(2)
_cell_volume                     983.84(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6335
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      33.14

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    15.603
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1825
_exptl_absorpt_correction_T_max  0.4673
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015'
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            12568
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4636
_reflns_number_gt                4264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+2.2570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4636
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.45746(2) 0.11855(2) 0.27196(2) 0.01220(5) Uani 1 1 d . . . . .
Br3 Br -0.20276(4) 0.10211(4) 0.35083(2) 0.02116(8) Uani 1 1 d . . . . .
Br2 Br -0.47201(4) 0.41157(4) 0.26595(2) 0.01679(8) Uani 1 1 d . . . . .
Br4 Br -0.44471(4) -0.17412(4) 0.27705(2) 0.02004(8) Uani 1 1 d . . . . .
Br1 Br -0.71574(4) 0.13215(4) 0.19702(2) 0.01993(8) Uani 1 1 d . . . . .
N1 N 0.0458(4) 0.4360(4) 0.29551(19) 0.0156(5) Uani 1 1 d . . . . .
H1N H 0.0229 0.3409 0.2809 0.019 Uiso 1 1 calc R U . . .
C1 C 0.1242(4) 0.4387(4) 0.3723(2) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.0355(5) 0.7195(4) 0.2630(2) 0.0192(7) Uani 1 1 d . . . . .
H8C H 0.0035 0.8146 0.2259 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1620(4) 0.5913(4) 0.3950(2) 0.0176(7) Uani 1 1 d . . . . .
C9 C 0.0018(4) 0.5670(4) 0.2414(2) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.1153(5) 0.7308(4) 0.3386(2) 0.0201(7) Uani 1 1 d . . . . .
H7C H 0.1395 0.8345 0.3531 0.024 Uiso 1 1 calc R U . . .
N2 N -0.0756(3) 0.3782(3) 0.15016(18) 0.0145(5) Uani 1 1 d . . . . .
C10 C -0.0795(4) 0.5333(4) 0.1613(2) 0.0140(6) Uani 1 1 d . . . . .
C18 C -0.1532(4) 0.3348(4) 0.0807(2) 0.0152(6) Uani 1 1 d . . . . .
C11 C -0.1564(4) 0.6574(4) 0.1049(2) 0.0166(6) Uani 1 1 d . . . . .
H11C H -0.1547 0.7674 0.1156 0.020 Uiso 1 1 calc R U . . .
C12 C -0.2342(4) 0.6153(4) 0.0340(2) 0.0168(6) Uani 1 1 d . . . . .
H12C H -0.2864 0.6964 -0.0055 0.020 Uiso 1 1 calc R U . . .
C13 C -0.2356(4) 0.4515(4) 0.0203(2) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.1679(4) 0.2942(5) 0.4249(2) 0.0197(7) Uani 1 1 d . . . . .
H1C H 0.1422 0.1921 0.4086 0.024 Uiso 1 1 calc R U . . .
C14 C -0.3147(5) 0.3976(5) -0.0508(2) 0.0204(7) Uani 1 1 d . . . . .
H14C H -0.3686 0.4744 -0.0921 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2464(5) 0.5952(5) 0.4737(2) 0.0231(8) Uani 1 1 d . . . . .
H4C H 0.2733 0.6962 0.4909 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1538(5) 0.1690(4) 0.0692(2) 0.0195(7) Uani 1 1 d . . . . .
H17C H -0.0993 0.0906 0.1093 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2889(5) 0.4540(5) 0.5249(2) 0.0235(8) Uani 1 1 d . . . . .
H3C H 0.3458 0.4575 0.5771 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2488(5) 0.3043(5) 0.5003(2) 0.0243(8) Uani 1 1 d . . . . .
H2C H 0.2783 0.2076 0.5367 0.029 Uiso 1 1 calc R U . . .
C16 C -0.2323(5) 0.1201(5) 0.0005(3) 0.0254(8) Uani 1 1 d . . . . .
H16C H -0.2326 0.0082 -0.0066 0.030 Uiso 1 1 calc R U . . .
C15 C -0.3136(5) 0.2370(5) -0.0602(2) 0.0239(8) Uani 1 1 d . . . . .
H15C H -0.3676 0.2024 -0.1077 0.029 Uiso 1 1 calc R U . . .


_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 Br1 2.4226(4) . ?
Au1 Br4 2.4243(4) . ?
Au1 Br2 2.4260(3) . ?
Au1 Br3 2.4293(4) . ?
N1 C9 1.332(4) . ?
N1 C1 1.371(4) . ?
N1 H1N 0.8800 . ?
C1 C2 1.404(5) . ?
C1 C6 1.409(5) . ?
C8 C7 1.372(5) . ?
C8 C9 1.394(5) . ?
C8 H8C 0.9500 . ?
C6 C7 1.409(5) . ?
C6 C5 1.424(5) . ?
C9 C10 1.486(4) . ?
C7 H7C 0.9500 . ?
N2 C10 1.320(4) . ?
N2 C18 1.359(4) . ?
C10 C11 1.407(5) . ?
C18 C17 1.412(5) . ?
C18 C13 1.426(5) . ?
C11 C12 1.376(5) . ?
C11 H11C 0.9500 . ?
C12 C13 1.404(5) . ?
C12 H12C 0.9500 . ?
C13 C14 1.423(5) . ?
C2 C3 1.373(5) . ?
C2 H1C 0.9500 . ?
C14 C15 1.361(6) . ?
C14 H14C 0.9500 . ?
C5 C4 1.371(6) . ?
C5 H4C 0.9500 . ?
C17 C16 1.372(5) . ?
C17 H17C 0.9500 . ?
C4 C3 1.403(6) . ?
C4 H3C 0.9500 . ?
C3 H2C 0.9500 . ?
C16 C15 1.426(5) . ?
C16 H16C 0.9500 . ?
C15 H15C 0.9500 . ?

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
Br1 Au1 Br4 89.901(12) . . ?
Br1 Au1 Br2 89.627(12) . . ?
Br4 Au1 Br2 179.513(12) . . ?
Br1 Au1 Br3 178.458(13) . . ?
Br4 Au1 Br3 89.657(12) . . ?
Br2 Au1 Br3 90.818(12) . . ?
C9 N1 C1 124.8(3) . . ?
C9 N1 H1N 117.6 . . ?
C1 N1 H1N 117.6 . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 C6 117.3(3) . . ?
C2 C1 C6 121.7(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8C 120.4 . . ?
C9 C8 H8C 120.4 . . ?
C7 C6 C1 118.4(3) . . ?
C7 C6 C5 123.8(3) . . ?
C1 C6 C5 117.8(3) . . ?
N1 C9 C8 119.0(3) . . ?
N1 C9 C10 115.0(3) . . ?
C8 C9 C10 126.1(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7C 119.4 . . ?
C6 C7 H7C 119.4 . . ?
C10 N2 C18 118.1(3) . . ?
N2 C10 C11 124.2(3) . . ?
N2 C10 C9 113.8(3) . . ?
C11 C10 C9 122.0(3) . . ?
N2 C18 C17 118.8(3) . . ?
N2 C18 C13 121.9(3) . . ?
C17 C18 C13 119.3(3) . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11C 120.8 . . ?
C10 C11 H11C 120.8 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12C 120.3 . . ?
C13 C12 H12C 120.3 . . ?
C12 C13 C14 123.0(3) . . ?
C12 C13 C18 118.0(3) . . ?
C14 C13 C18 119.0(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H1C 120.9 . . ?
C1 C2 H1C 120.9 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14C 119.8 . . ?
C13 C14 H14C 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H4C 119.8 . . ?
C6 C5 H4C 119.8 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17C 119.7 . . ?
C18 C17 H17C 119.7 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H3C 119.9 . . ?
C3 C4 H3C 119.9 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H2C 119.2 . . ?
C4 C3 H2C 119.2 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16C 120.0 . . ?
C15 C16 H16C 120.0 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15C 119.7 . . ?
C16 C15 H15C 119.7 . . ?

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
C9 N1 C1 C2 -179.2(3) . . . . ?
C9 N1 C1 C6 -0.6(5) . . . . ?
N1 C1 C6 C7 0.9(5) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C1 N1 C9 C8 -0.4(5) . . . . ?
C1 N1 C9 C10 179.1(3) . . . . ?
C7 C8 C9 N1 1.0(5) . . . . ?
C7 C8 C9 C10 -178.4(3) . . . . ?
C9 C8 C7 C6 -0.7(5) . . . . ?
C1 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 179.4(3) . . . . ?
C18 N2 C10 C11 -1.1(5) . . . . ?
C18 N2 C10 C9 177.3(3) . . . . ?
N1 C9 C10 N2 -8.3(4) . . . . ?
C8 C9 C10 N2 171.2(3) . . . . ?
N1 C9 C10 C11 170.2(3) . . . . ?
C8 C9 C10 C11 -10.4(5) . . . . ?
C10 N2 C18 C17 -178.5(3) . . . . ?
C10 N2 C18 C13 0.6(5) . . . . ?
N2 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 C18 -0.9(5) . . . . ?
N2 C18 C13 C12 0.4(5) . . . . ?
C17 C18 C13 C12 179.5(3) . . . . ?
N2 C18 C13 C14 -179.9(3) . . . . ?
C17 C18 C13 C14 -0.8(5) . . . . ?
N1 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C7 C6 C5 C4 -179.5(3) . . . . ?
C1 C6 C5 C4 0.2(5) . . . . ?
N2 C18 C17 C16 179.3(3) . . . . ?
C13 C18 C17 C16 0.2(5) . . . . ?
C6 C5 C4 C3 -0.4(6) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C18 C17 C16 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C17 C16 C15 C14 -0.1(6) . . . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.151

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1029123'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Au Cl2 N4, Au Cl4'
_chemical_formula_sum            'C8 H6 Au2 Cl6 N4'
_chemical_formula_weight         764.80

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.7896(8)
_cell_length_b                   15.0869(12)
_cell_length_c                   19.6547(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.720(4)
_cell_angle_gamma                90.00
_cell_volume                     3177.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      32.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    19.448
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1259
_exptl_absorpt_correction_T_max  0.4255
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36182
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         30.25
_reflns_number_total             9450
_reflns_number_gt                7824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0107P)²+53.8765P] 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         9450
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.23304(3) 0.26747(2) 0.154268(14) 0.01566(6) Uani 1 1 d . . .
Au2 Au 0.43112(3) 0.73035(3) 0.270721(16) 0.02358(7) Uani 1 1 d . . .
Au3 Au 0.08638(3) 0.73161(2) 0.307274(15) 0.02136(7) Uani 1 1 d . . .
Au4 Au 0.75556(3) 0.349557(19) 0.456567(14) 0.01532(6) Uani 1 1 d . . .
Cl1 Cl 0.20971(19) 0.39221(14) 0.09084(10) 0.0231(4) Uani 1 1 d . . .
Cl2 Cl 0.2243(2) 0.18372(14) 0.05891(10) 0.0248(4) Uani 1 1 d . . .
Cl3 Cl 0.3972(2) 0.61605(19) 0.19495(12) 0.0378(5) Uani 1 1 d . . .
Cl4 Cl 0.4256(2) 0.63596(19) 0.36040(12) 0.0391(6) Uani 1 1 d . . .
Cl5 Cl 0.4708(2) 0.84531(18) 0.34528(11) 0.0339(5) Uani 1 1 d . . .
Cl6 Cl 0.4488(2) 0.82660(17) 0.18253(10) 0.0304(5) Uani 1 1 d . . .
Cl7 Cl 0.0846(2) 0.82665(18) 0.21706(11) 0.0343(5) Uani 1 1 d . . .
Cl8 Cl 0.0431(2) 0.61579(18) 0.23360(11) 0.0326(5) Uani 1 1 d . . .
Cl9 Cl 0.0818(2) 0.63625(16) 0.39678(10) 0.0288(5) Uani 1 1 d . . .
Cl10 Cl 0.1242(2) 0.84801(18) 0.38110(11) 0.0333(5) Uani 1 1 d . . .
Cl11 Cl 0.6249(2) 0.46426(14) 0.46680(11) 0.0264(4) Uani 1 1 d . . .
Cl12 Cl 0.90249(19) 0.44735(14) 0.43278(10) 0.0236(4) Uani 1 1 d . . .
N1 N 0.2569(6) 0.1614(4) 0.2189(3) 0.0186(13) Uani 1 1 d . . .
N2 N 0.2727(6) 0.1238(5) 0.3368(3) 0.0200(13) Uani 1 1 d . . .
N3 N 0.2406(6) 0.3043(5) 0.3647(3) 0.0203(14) Uani 1 1 d . . .
N4 N 0.2371(6) 0.3322(5) 0.2461(3) 0.0196(14) Uani 1 1 d . . .
N5 N 0.8631(6) 0.2397(4) 0.4499(3) 0.0155(12) Uani 1 1 d . . .
N6 N 0.8570(6) 0.0824(4) 0.4535(3) 0.0173(13) Uani 1 1 d . . .
N7 N 0.4834(7) 0.1108(6) 0.4845(4) 0.0337(18) Uani 1 1 d . . .
N8 N 0.6292(6) 0.2536(4) 0.4731(3) 0.0172(13) Uani 1 1 d . . .
C1 C 0.2695(7) 0.0753(6) 0.2012(4) 0.0213(16) Uani 1 1 d . . .
H1 H 0.2680 0.0592 0.1544 0.026 Uiso 1 1 calc R . .
C2 C 0.2843(9) 0.0118(6) 0.2510(5) 0.0288(19) Uani 1 1 d . . .
H2 H 0.2934 -0.0489 0.2396 0.035 Uiso 1 1 calc R . .
C3 C 0.2856(8) 0.0384(6) 0.3188(5) 0.0261(18) Uani 1 1 d . . .
H3 H 0.2961 -0.0053 0.3538 0.031 Uiso 1 1 calc R . .
C4 C 0.2564(7) 0.1812(5) 0.2864(4) 0.0149(13) Uani 1 1 d . . .
C5 C 0.2436(7) 0.2769(5) 0.3018(4) 0.0176(15) Uani 1 1 d . . .
C6 C 0.2343(8) 0.3936(6) 0.3739(4) 0.0238(17) Uani 1 1 d . . .
H6 H 0.2326 0.4157 0.4191 0.029 Uiso 1 1 calc R . .
C7 C 0.2302(9) 0.4532(6) 0.3204(5) 0.0280(19) Uani 1 1 d . . .
H7 H 0.2259 0.5152 0.3282 0.034 Uiso 1 1 calc R . .
C8 C 0.2327(8) 0.4204(6) 0.2559(4) 0.0232(17) Uani 1 1 d . . .
H8 H 0.2313 0.4597 0.2181 0.028 Uiso 1 1 calc R . .
C9 C 0.9833(7) 0.2385(6) 0.4390(4) 0.0188(15) Uani 1 1 d . . .
H9 H 1.0267 0.2926 0.4347 0.023 Uiso 1 1 calc R . .
C10 C 1.0438(7) 0.1593(6) 0.4342(4) 0.0211(17) Uani 1 1 d . . .
H10 H 1.1291 0.1572 0.4265 0.025 Uiso 1 1 calc R . .
C11 C 0.9753(7) 0.0820(6) 0.4409(4) 0.0192(15) Uani 1 1 d . . .
H11 H 1.0151 0.0265 0.4361 0.023 Uiso 1 1 calc R . .
C12 C 0.8058(6) 0.1620(5) 0.4584(4) 0.0152(14) Uani 1 1 d . . .
C13 C 0.6746(7) 0.1693(5) 0.4715(4) 0.0171(15) Uani 1 1 d . . .
C14 C 0.6049(6) 0.0978(5) 0.4785(4) 0.0123(13) Uani 1 1 d . . .
H14 H 0.6397 0.0399 0.4793 0.015 Uiso 1 1 calc R . .
C15 C 0.4305(7) 0.1947(6) 0.4837(4) 0.0225(17) Uani 1 1 d . . .
H15 H 0.3437 0.2024 0.4862 0.027 Uiso 1 1 calc R . .
C16 C 0.5088(7) 0.2666(6) 0.4792(4) 0.0186(15) Uani 1 1 d . . .
H16 H 0.4768 0.3251 0.4806 0.022 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 N1 2.041(7) . yes
Au1 N4 2.048(7) . yes
Au1 Cl2 2.253(2) . yes
Au1 Cl1 2.255(2) . yes
Au2 Cl4 2.272(2) . yes
Au2 Cl5 2.279(2) . yes
Au2 Cl3 2.280(3) . yes
Au2 Cl6 2.286(2) . yes
Au3 Cl9 2.278(2) . yes
Au3 Cl7 2.279(2) . yes
Au3 Cl8 2.283(2) . yes
Au3 Cl10 2.284(2) . yes
Au4 N5 2.036(6) . yes
Au4 N8 2.041(6) . yes
Au4 Cl12 2.254(2) . yes
Au4 Cl11 2.256(2) . yes
N1 C1 1.356(10) . ?
N1 C4 1.359(10) . ?
N2 C4 1.313(10) . ?
N2 C3 1.348(11) . ?
N3 C5 1.308(10) . ?
N3 C6 1.362(11) . ?
N4 C8 1.346(10) . ?
N4 C5 1.372(10) . ?
N5 C9 1.339(9) . ?
N5 C12 1.345(10) . ?
N6 C11 1.329(10) . ?
N6 C12 1.330(10) . ?
N7 C14 1.344(10) . ?
N7 C15 1.388(12) . ?
N8 C16 1.334(9) . ?
N8 C13 1.364(10) . ?
C1 C2 1.366(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(13) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.484(11) . ?
C6 C7 1.382(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.369(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.472(10) . ?
C13 C14 1.331(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
N1 Au1 N4 80.6(3) . . yes
N1 Au1 Cl2 93.9(2) . . ?
N4 Au1 Cl2 174.2(2) . . ?
N1 Au1 Cl1 175.1(2) . . ?
N4 Au1 Cl1 94.5(2) . . ?
Cl2 Au1 Cl1 90.98(8) . . yes
Cl4 Au2 Cl5 89.90(9) . . ?
Cl4 Au2 Cl3 90.91(10) . . yes
Cl5 Au2 Cl3 178.25(9) . . ?
Cl4 Au2 Cl6 176.66(9) . . ?
Cl5 Au2 Cl6 88.74(9) . . yes
Cl3 Au2 Cl6 90.37(9) . . ?
Cl9 Au3 Cl7 178.28(8) . . ?
Cl9 Au3 Cl8 89.15(8) . . ?
Cl7 Au3 Cl8 90.32(9) . . yes
Cl9 Au3 Cl10 90.77(8) . . yes
Cl7 Au3 Cl10 89.72(9) . . ?
Cl8 Au3 Cl10 178.47(9) . . ?
N5 Au4 N8 80.1(3) . . yes
N5 Au4 Cl12 95.71(19) . . ?
N8 Au4 Cl12 175.19(19) . . ?
N5 Au4 Cl11 175.50(19) . . ?
N8 Au4 Cl11 95.41(19) . . ?
Cl12 Au4 Cl11 88.76(8) . . yes
C1 N1 C4 118.2(7) . . ?
C1 N1 Au1 126.9(6) . . ?
C4 N1 Au1 114.8(5) . . ?
C4 N2 C3 116.1(7) . . ?
C5 N3 C6 116.5(7) . . ?
C8 N4 C5 119.1(7) . . ?
C8 N4 Au1 126.9(6) . . ?
C5 N4 Au1 114.0(5) . . ?
C9 N5 C12 118.4(7) . . ?
C9 N5 Au4 126.3(6) . . ?
C12 N5 Au4 115.3(5) . . ?
C11 N6 C12 115.7(7) . . ?
C14 N7 C15 122.5(8) . . ?
C16 N8 C13 119.7(7) . . ?
C16 N8 Au4 125.9(6) . . ?
C13 N8 Au4 114.2(5) . . ?
N1 C1 C2 119.6(8) . . ?
N1 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 118.1(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N2 C3 C2 122.6(8) . . ?
N2 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N2 C4 N1 125.2(7) . . ?
N2 C4 C5 119.6(7) . . ?
N1 C4 C5 115.1(6) . . ?
N3 C5 N4 123.9(8) . . ?
N3 C5 C4 120.9(7) . . ?
N4 C5 C4 115.2(7) . . ?
N3 C6 C7 122.7(8) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 117.9(8) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N4 C8 C7 119.9(8) . . ?
N4 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N5 C9 C10 120.1(8) . . ?
N5 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
N6 C11 C10 123.0(8) . . ?
N6 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N6 C12 N5 125.3(7) . . ?
N6 C12 C13 119.8(7) . . ?
N5 C12 C13 114.9(6) . . ?
C14 C13 N8 123.0(7) . . ?
C14 C13 C12 121.6(7) . . ?
N8 C13 C12 115.4(7) . . ?
C13 C14 N7 117.4(7) . . ?
C13 C14 H14 121.3 . . ?
N7 C14 H14 121.3 . . ?
C16 C15 N7 117.5(7) . . ?
C16 C15 H15 121.3 . . ?
N7 C15 H15 121.3 . . ?
N8 C16 C15 119.9(8) . . ?
N8 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.095
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.268
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1029124'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Au Cl2 N4, Au Cl4'
_chemical_formula_sum            'C8 H6 Au2 Cl6 N4'
_chemical_formula_weight         764.80

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8268(4)
_cell_length_b                   12.1757(5)
_cell_length_c                   14.1229(6)
_cell_angle_alpha                72.562(2)
_cell_angle_beta                 84.900(2)
_cell_angle_gamma                85.943(2)
_cell_volume                     1604.01(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      33.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.167
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    19.262
_shelx_estimated_absorpt_T_min   0.059
_shelx_estimated_absorpt_T_max   0.142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1579
_exptl_absorpt_correction_T_max  0.4034
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            33827
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7379
_reflns_number_gt                6784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.9761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46151(2) 0.76205(2) 0.86724(2) 0.01532(5) Uani 1 1 d . . . . .
Au3 Au 0.92364(2) 0.57761(2) 0.83410(2) 0.01448(5) Uani 1 1 d . . . . .
Au4 Au 1.05664(2) 0.89800(2) 0.69658(2) 0.01511(5) Uani 1 1 d . . . . .
Au2 Au 0.81517(2) 0.26545(2) 0.69694(2) 0.01681(5) Uani 1 1 d . . . . .
Cl5 Cl 0.76217(11) 0.49556(9) 0.77386(8) 0.0184(2) Uani 1 1 d . . . . .
Cl6 Cl 1.08530(11) 0.51640(10) 0.73246(9) 0.0228(2) Uani 1 1 d . . . . .
Cl8 Cl 0.75918(12) 0.64580(10) 0.92939(8) 0.0220(2) Uani 1 1 d . . . . .
Cl9 Cl 0.87904(12) 0.97684(10) 0.77393(9) 0.0233(2) Uani 1 1 d . . . . .
Cl11 Cl 1.23057(12) 0.81744(10) 0.61915(8) 0.0230(2) Uani 1 1 d . . . . .
Cl7 Cl 1.08724(12) 0.65246(10) 0.89718(9) 0.0233(2) Uani 1 1 d . . . . .
Cl3 Cl 0.69932(13) 0.32928(11) 0.55826(8) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 0.37732(12) 0.65559(10) 1.01685(7) 0.0209(2) Uani 1 1 d . . . . .
Cl10 Cl 0.90617(12) 0.80974(10) 0.63398(9) 0.0255(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48673(14) 0.90682(10) 0.93239(8) 0.0284(3) Uani 1 1 d . . . . .
Cl12 Cl 1.20886(12) 0.99026(11) 0.75516(10) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.4992(4) 0.5987(3) 0.6460(3) 0.0164(7) Uani 1 1 d . . . . .
N1 N 0.4475(4) 0.6372(3) 0.7993(3) 0.0146(7) Uani 1 1 d . . . . .
N5 N 0.9322(4) 0.2182(3) 0.8160(3) 0.0176(8) Uani 1 1 d . . . . .
N6 N 1.0027(4) 0.3047(3) 0.6255(3) 0.0176(8) Uani 1 1 d . . . . .
Cl4 Cl 0.61689(12) 0.20818(10) 0.78508(9) 0.0247(2) Uani 1 1 d . . . . .
C4 C 0.4947(4) 0.6671(4) 0.7032(3) 0.0154(8) Uani 1 1 d . . . . .
N2 N 0.5363(4) 0.8473(3) 0.7276(3) 0.0162(7) Uani 1 1 d . . . . .
N3 N 0.5950(4) 0.8218(3) 0.5693(3) 0.0170(7) Uani 1 1 d . . . . .
C6 C 0.6361(4) 0.9305(4) 0.5379(3) 0.0202(9) Uani 1 1 d . . . . .
H6C H 0.6740 0.9598 0.4715 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4526(5) 0.4928(4) 0.6890(3) 0.0202(9) Uani 1 1 d . . . . .
H3C H 0.4553 0.4407 0.6504 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5747(5) 0.9566(4) 0.6961(3) 0.0190(9) Uani 1 1 d . . . . .
H8C H 0.5671 1.0024 0.7403 0.023 Uiso 1 1 calc R U . . .
N8 N 1.1600(5) 0.2142(3) 0.8586(3) 0.0253(9) Uani 1 1 d . . . . .
C11 C 1.1152(6) 0.1695(4) 0.9550(4) 0.0280(11) Uani 1 1 d . . . . .
H11C H 1.1793 0.1524 1.0045 0.034 Uiso 1 1 calc R U . . .
C13 C 1.1071(5) 0.2821(4) 0.6862(3) 0.0187(9) Uani 1 1 d . . . . .
C1 C 0.3989(4) 0.5326(4) 0.8415(3) 0.0174(9) Uani 1 1 d . . . . .
H1C H 0.3632 0.5112 0.9089 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8876(6) 0.1730(4) 0.9121(3) 0.0233(10) Uani 1 1 d . . . . .
H9C H 0.7936 0.1587 0.9298 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4009(4) 0.4568(4) 0.7869(3) 0.0192(9) Uani 1 1 d . . . . .
H2C H 0.3678 0.3817 0.8154 0.023 Uiso 1 1 calc R U . . .
N7 N 1.2370(4) 0.2986(3) 0.6551(3) 0.0226(8) Uani 1 1 d . . . . .
C5 C 0.5475(4) 0.7846(4) 0.6624(3) 0.0153(8) Uani 1 1 d . . . . .
C14 C 1.2642(5) 0.3408(4) 0.5566(4) 0.0250(10) Uani 1 1 d . . . . .
H14C H 1.3567 0.3529 0.5317 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0672(5) 0.2359(4) 0.7930(3) 0.0193(9) Uani 1 1 d . . . . .
C7 C 0.6250(5) 1.0016(4) 0.5993(3) 0.0209(9) Uani 1 1 d . . . . .
H7C H 0.6516 1.0792 0.5749 0.025 Uiso 1 1 calc R U . . .
C15 C 1.1648(5) 0.3674(4) 0.4901(3) 0.0261(11) Uani 1 1 d . . . . .
H15C H 1.1869 0.3999 0.4208 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9793(5) 0.1479(4) 0.9838(3) 0.0246(10) Uani 1 1 d . . . . .
H10C H 0.9502 0.1163 1.0521 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0309(5) 0.3454(4) 0.5271(3) 0.0234(10) Uani 1 1 d . . . . .
H16C H 0.9598 0.3591 0.4830 0.028 Uiso 1 1 calc R U . . .


_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 N2 2.033(4) . ?
Au1 N1 2.045(4) . ?
Au1 Cl2 2.2425(10) . ?
Au1 Cl1 2.2560(11) . ?
Au3 Cl7 2.2710(10) . ?
Au3 Cl8 2.2815(11) . ?
Au3 Cl6 2.2820(11) . ?
Au3 Cl5 2.2832(10) . ?
Au4 Cl10 2.2693(11) . ?
Au4 Cl11 2.2700(12) . ?
Au4 Cl12 2.2801(11) . ?
Au4 Cl9 2.2832(12) . ?
Au2 N6 2.036(4) . ?
Au2 N5 2.038(4) . ?
Au2 Cl4 2.2524(11) . ?
Au2 Cl3 2.2572(11) . ?
N4 C4 1.319(5) . ?
N4 C3 1.344(6) . ?
N1 C1 1.336(5) . ?
N1 C4 1.344(5) . ?
N5 C9 1.348(6) . ?
N5 C12 1.355(6) . ?
N6 C16 1.339(5) . ?
N6 C13 1.356(6) . ?
C4 C5 1.484(6) . ?
N2 C8 1.340(6) . ?
N2 C5 1.355(5) . ?
N3 C5 1.310(5) . ?
N3 C6 1.343(6) . ?
C6 C7 1.391(7) . ?
C6 H6C 0.9500 . ?
C3 C2 1.381(6) . ?
C3 H3C 0.9500 . ?
C8 C7 1.372(6) . ?
C8 H8C 0.9500 . ?
N8 C12 1.315(6) . ?
N8 C11 1.352(6) . ?
C11 C10 1.381(8) . ?
C11 H11C 0.9500 . ?
C13 N7 1.322(6) . ?
C13 C12 1.469(6) . ?
C1 C2 1.367(6) . ?
C1 H1C 0.9500 . ?
C9 C10 1.367(7) . ?
C9 H9C 0.9500 . ?
C2 H2C 0.9500 . ?
N7 C14 1.340(6) . ?
C14 C15 1.371(7) . ?
C14 H14C 0.9500 . ?
C7 H7C 0.9500 . ?
C15 C16 1.385(7) . ?
C15 H15C 0.9500 . ?
C10 H10C 0.9500 . ?
C16 H16C 0.9500 . ?

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
N2 Au1 N1 80.50(14) . . ?
N2 Au1 Cl2 175.35(10) . . ?
N1 Au1 Cl2 94.85(10) . . ?
N2 Au1 Cl1 95.40(11) . . ?
N1 Au1 Cl1 175.79(10) . . ?
Cl2 Au1 Cl1 89.25(4) . . ?
Cl7 Au3 Cl8 89.99(4) . . ?
Cl7 Au3 Cl6 90.63(4) . . ?
Cl8 Au3 Cl6 177.30(4) . . ?
Cl7 Au3 Cl5 177.84(4) . . ?
Cl8 Au3 Cl5 90.78(4) . . ?
Cl6 Au3 Cl5 88.70(4) . . ?
Cl10 Au4 Cl11 89.02(4) . . ?
Cl10 Au4 Cl12 178.39(5) . . ?
Cl11 Au4 Cl12 90.54(4) . . ?
Cl10 Au4 Cl9 89.97(4) . . ?
Cl11 Au4 Cl9 178.97(4) . . ?
Cl12 Au4 Cl9 90.47(4) . . ?
N6 Au2 N5 80.30(15) . . ?
N6 Au2 Cl4 174.91(11) . . ?
N5 Au2 Cl4 95.67(11) . . ?
N6 Au2 Cl3 95.28(11) . . ?
N5 Au2 Cl3 174.95(11) . . ?
Cl4 Au2 Cl3 88.88(4) . . ?
C4 N4 C3 116.2(4) . . ?
C1 N1 C4 119.5(4) . . ?
C1 N1 Au1 126.4(3) . . ?
C4 N1 Au1 114.1(3) . . ?
C9 N5 C12 119.0(4) . . ?
C9 N5 Au2 126.4(3) . . ?
C12 N5 Au2 114.6(3) . . ?
C16 N6 C13 118.8(4) . . ?
C16 N6 Au2 126.5(3) . . ?
C13 N6 Au2 114.6(3) . . ?
N4 C4 N1 124.3(4) . . ?
N4 C4 C5 119.7(4) . . ?
N1 C4 C5 116.0(4) . . ?
C8 N2 C5 118.8(4) . . ?
C8 N2 Au1 126.3(3) . . ?
C5 N2 Au1 114.8(3) . . ?
C5 N3 C6 116.3(4) . . ?
N3 C6 C7 122.3(4) . . ?
N3 C6 H6C 118.9 . . ?
C7 C6 H6C 118.9 . . ?
N4 C3 C2 122.7(4) . . ?
N4 C3 H3C 118.7 . . ?
C2 C3 H3C 118.7 . . ?
N2 C8 C7 119.4(4) . . ?
N2 C8 H8C 120.3 . . ?
C7 C8 H8C 120.3 . . ?
C12 N8 C11 116.5(4) . . ?
N8 C11 C10 122.2(5) . . ?
N8 C11 H11C 118.9 . . ?
C10 C11 H11C 118.9 . . ?
N7 C13 N6 124.4(4) . . ?
N7 C13 C12 120.4(4) . . ?
N6 C13 C12 115.2(4) . . ?
N1 C1 C2 119.5(4) . . ?
N1 C1 H1C 120.3 . . ?
C2 C1 H1C 120.3 . . ?
N5 C9 C10 119.2(5) . . ?
N5 C9 H9C 120.4 . . ?
C10 C9 H9C 120.4 . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 H2C 121.1 . . ?
C3 C2 H2C 121.1 . . ?
C13 N7 C14 116.4(4) . . ?
N3 C5 N2 125.0(4) . . ?
N3 C5 C4 120.4(4) . . ?
N2 C5 C4 114.5(4) . . ?
N7 C14 C15 123.1(5) . . ?
N7 C14 H14C 118.5 . . ?
C15 C14 H14C 118.5 . . ?
N8 C12 N5 124.5(4) . . ?
N8 C12 C13 120.3(4) . . ?
N5 C12 C13 115.3(4) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 H7C 121.0 . . ?
C6 C7 H7C 121.0 . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 H15C 121.1 . . ?
C16 C15 H15C 121.1 . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 H10C 120.7 . . ?
C11 C10 H10C 120.7 . . ?
N6 C16 C15 119.4(4) . . ?
N6 C16 H16C 120.3 . . ?
C15 C16 H16C 120.3 . . ?

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
C3 N4 C4 N1 0.1(6) . . . . ?
C3 N4 C4 C5 178.5(4) . . . . ?
C1 N1 C4 N4 -1.3(7) . . . . ?
Au1 N1 C4 N4 177.9(3) . . . . ?
C1 N1 C4 C5 -179.7(4) . . . . ?
Au1 N1 C4 C5 -0.5(5) . . . . ?
C5 N3 C6 C7 -2.0(6) . . . . ?
C4 N4 C3 C2 0.8(6) . . . . ?
C5 N2 C8 C7 -0.5(6) . . . . ?
Au1 N2 C8 C7 179.2(3) . . . . ?
C12 N8 C11 C10 -0.2(7) . . . . ?
C16 N6 C13 N7 0.7(7) . . . . ?
Au2 N6 C13 N7 178.3(3) . . . . ?
C16 N6 C13 C12 -179.0(4) . . . . ?
Au2 N6 C13 C12 -1.4(5) . . . . ?
C4 N1 C1 C2 1.5(6) . . . . ?
Au1 N1 C1 C2 -177.6(3) . . . . ?
C12 N5 C9 C10 1.1(6) . . . . ?
Au2 N5 C9 C10 -178.7(3) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
N4 C3 C2 C1 -0.6(7) . . . . ?
N6 C13 N7 C14 0.2(7) . . . . ?
C12 C13 N7 C14 179.9(4) . . . . ?
C6 N3 C5 N2 0.4(6) . . . . ?
C6 N3 C5 C4 177.7(4) . . . . ?
C8 N2 C5 N3 0.8(7) . . . . ?
Au1 N2 C5 N3 -178.9(3) . . . . ?
C8 N2 C5 C4 -176.6(4) . . . . ?
Au1 N2 C5 C4 3.7(5) . . . . ?
N4 C4 C5 N3 1.8(6) . . . . ?
N1 C4 C5 N3 -179.7(4) . . . . ?
N4 C4 C5 N2 179.4(4) . . . . ?
N1 C4 C5 N2 -2.1(6) . . . . ?
C13 N7 C14 C15 0.6(7) . . . . ?
C11 N8 C12 N5 1.1(7) . . . . ?
C11 N8 C12 C13 -178.7(4) . . . . ?
C9 N5 C12 N8 -1.6(7) . . . . ?
Au2 N5 C12 N8 178.2(4) . . . . ?
C9 N5 C12 C13 178.2(4) . . . . ?
Au2 N5 C12 C13 -2.0(5) . . . . ?
N7 C13 C12 N8 2.3(6) . . . . ?
N6 C13 C12 N8 -178.0(4) . . . . ?
N7 C13 C12 N5 -177.5(4) . . . . ?
N6 C13 C12 N5 2.2(6) . . . . ?
N2 C8 C7 C6 -1.0(7) . . . . ?
N3 C6 C7 C8 2.3(7) . . . . ?
N7 C14 C15 C16 -2.3(7) . . . . ?
N5 C9 C10 C11 -0.3(7) . . . . ?
N8 C11 C10 C9 -0.2(7) . . . . ?
C13 N6 C16 C15 -2.4(6) . . . . ?
Au2 N6 C16 C15 -179.7(3) . . . . ?
C14 C15 C16 N6 3.1(7) . . . . ?

_refine_diff_density_max         2.107
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.191

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1029125'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Au Br2 N4, Au Br4'
_chemical_formula_sum            'C8 H6 Au2 Br6 N4'
_chemical_formula_weight         1031.56

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.3898(4)
_cell_length_b                   14.3999(8)
_cell_length_c                   16.9261(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.2750(10)
_cell_angle_gamma                90
_cell_volume                     1777.60(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      33.37

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.855
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    29.967
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.069
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0536
_exptl_absorpt_correction_T_max  0.1614
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
 Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            24545
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4088
_reflns_number_gt                3780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+5.3560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4088
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0370
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.66955(2) 0.17981(2) 0.34857(2) 0.01104(4) Uani 1 1 d . . . . .
Au2 Au 0.26733(2) 0.26332(2) 0.40852(2) 0.01332(4) Uani 1 1 d . . . . .
Br2 Br 0.55036(6) 0.18674(3) 0.20876(2) 0.01817(9) Uani 1 1 d . . . . .
Br6 Br 0.21887(6) 0.38190(3) 0.30574(3) 0.02038(9) Uani 1 1 d . . . . .
Br1 Br 0.61103(6) 0.01702(3) 0.34567(3) 0.02068(9) Uani 1 1 d . . . . .
Br5 Br 0.09572(6) 0.15043(3) 0.31862(3) 0.02007(9) Uani 1 1 d . . . . .
Br3 Br 0.43113(6) 0.37525(3) 0.49955(3) 0.02132(9) Uani 1 1 d . . . . .
Br4 Br 0.32171(6) 0.14601(3) 0.51206(3) 0.02444(10) Uani 1 1 d . . . . .
C2 C 0.8869(6) 0.1276(3) 0.5991(3) 0.0197(9) Uani 1 1 d . . . . .
H2C H 0.8996 0.0789 0.6374 0.024 Uiso 1 1 calc R U . . .
N2 N 0.9373(5) 0.2858(3) 0.5667(2) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.8270(5) 0.3424(3) 0.4333(2) 0.0119(8) Uani 1 1 d . . . . .
N1 N 0.7847(5) 0.1836(2) 0.4689(2) 0.0140(7) Uani 1 1 d . . . . .
N3 N 0.8920(5) 0.4254(2) 0.4525(2) 0.0155(7) Uani 1 1 d . . . . .
N4 N 0.7336(4) 0.3188(2) 0.3605(2) 0.0116(7) Uani 1 1 d . . . . .
C1 C 0.8002(6) 0.1133(3) 0.5221(3) 0.0169(9) Uani 1 1 d . . . . .
H1C H 0.7513 0.0539 0.5062 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8525(5) 0.2676(3) 0.4940(2) 0.0129(8) Uani 1 1 d . . . . .
C8 C 0.6948(5) 0.3851(3) 0.3052(3) 0.0149(8) Uani 1 1 d . . . . .
H8C H 0.6270 0.3705 0.2541 0.018 Uiso 1 1 calc R U . . .
C3 C 0.9552(6) 0.2155(3) 0.6189(3) 0.0215(9) Uani 1 1 d . . . . .
H3C H 1.0173 0.2263 0.6717 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7539(6) 0.4754(3) 0.3224(3) 0.0170(9) Uani 1 1 d . . . . .
H7C H 0.7238 0.5241 0.2847 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8588(6) 0.4921(3) 0.3970(3) 0.0170(9) Uani 1 1 d . . . . .
H6C H 0.9081 0.5524 0.4088 0.020 Uiso 1 1 calc R U . . .


_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 N4 2.060(3) . ?
Au1 N1 2.078(3) . ?
Au1 Br1 2.3828(5) . ?
Au1 Br2 2.3904(4) . ?
Au2 Br3 2.4157(5) . ?
Au2 Br4 2.4206(5) . ?
Au2 Br6 2.4228(5) . ?
Au2 Br5 2.4381(5) . ?
C2 C1 1.372(6) . ?
C2 C3 1.384(6) . ?
C2 H2C 0.9500 . ?
N2 C4 1.313(5) . ?
N2 C3 1.336(6) . ?
C5 N3 1.310(5) . ?
C5 N4 1.354(5) . ?
C5 C4 1.480(6) . ?
N1 C1 1.348(5) . ?
N1 C4 1.351(5) . ?
N3 C6 1.338(6) . ?
N4 C8 1.336(5) . ?
C1 H1C 0.9500 . ?
C8 C7 1.388(6) . ?
C8 H8C 0.9500 . ?
C3 H3C 0.9500 . ?
C7 C6 1.391(6) . ?
C7 H7C 0.9500 . ?
C6 H6C 0.9500 . ?

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
N4 Au1 N1 80.00(14) . . ?
N4 Au1 Br1 175.09(10) . . ?
N1 Au1 Br1 95.20(10) . . ?
N4 Au1 Br2 95.68(10) . . ?
N1 Au1 Br2 175.35(10) . . ?
Br1 Au1 Br2 89.084(15) . . ?
Br3 Au2 Br4 89.785(18) . . ?
Br3 Au2 Br6 89.346(17) . . ?
Br4 Au2 Br6 178.883(17) . . ?
Br3 Au2 Br5 178.556(16) . . ?
Br4 Au2 Br5 89.744(17) . . ?
Br6 Au2 Br5 91.142(17) . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 H2C 121.2 . . ?
C3 C2 H2C 121.2 . . ?
C4 N2 C3 116.7(4) . . ?
N3 C5 N4 124.6(4) . . ?
N3 C5 C4 119.4(4) . . ?
N4 C5 C4 116.0(3) . . ?
C1 N1 C4 118.4(4) . . ?
C1 N1 Au1 127.7(3) . . ?
C4 N1 Au1 113.9(3) . . ?
C5 N3 C6 117.5(4) . . ?
C8 N4 C5 118.6(3) . . ?
C8 N4 Au1 127.3(3) . . ?
C5 N4 Au1 114.1(3) . . ?
N1 C1 C2 119.9(4) . . ?
N1 C1 H1C 120.1 . . ?
C2 C1 H1C 120.1 . . ?
N2 C4 N1 124.8(4) . . ?
N2 C4 C5 119.5(4) . . ?
N1 C4 C5 115.7(4) . . ?
N4 C8 C7 119.8(4) . . ?
N4 C8 H8C 120.1 . . ?
C7 C8 H8C 120.1 . . ?
N2 C3 C2 122.7(4) . . ?
N2 C3 H3C 118.7 . . ?
C2 C3 H3C 118.7 . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 H7C 121.2 . . ?
C6 C7 H7C 121.2 . . ?
N3 C6 C7 121.6(4) . . ?
N3 C6 H6C 119.2 . . ?
C7 C6 H6C 119.2 . . ?

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
N4 C5 N3 C6 2.1(6) . . . . ?
C4 C5 N3 C6 -177.0(4) . . . . ?
N3 C5 N4 C8 -4.0(6) . . . . ?
C4 C5 N4 C8 175.2(3) . . . . ?
N3 C5 N4 Au1 175.4(3) . . . . ?
C4 C5 N4 Au1 -5.5(4) . . . . ?
C4 N1 C1 C2 -1.4(6) . . . . ?
Au1 N1 C1 C2 177.6(3) . . . . ?
C3 C2 C1 N1 0.2(6) . . . . ?
C3 N2 C4 N1 -0.6(6) . . . . ?
C3 N2 C4 C5 179.7(4) . . . . ?
C1 N1 C4 N2 1.7(6) . . . . ?
Au1 N1 C4 N2 -177.5(3) . . . . ?
C1 N1 C4 C5 -178.6(4) . . . . ?
Au1 N1 C4 C5 2.3(4) . . . . ?
N3 C5 C4 N2 1.1(6) . . . . ?
N4 C5 C4 N2 -178.1(4) . . . . ?
N3 C5 C4 N1 -178.7(4) . . . . ?
N4 C5 C4 N1 2.1(5) . . . . ?
C5 N4 C8 C7 1.5(6) . . . . ?
Au1 N4 C8 C7 -177.8(3) . . . . ?
C4 N2 C3 C2 -0.8(6) . . . . ?
C1 C2 C3 N2 1.0(7) . . . . ?
N4 C8 C7 C6 2.4(6) . . . . ?
C5 N3 C6 C7 2.2(6) . . . . ?
C8 C7 C6 N3 -4.4(6) . . . . ?

_refine_diff_density_max         1.488
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.162

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1029126'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H9 Au Cl2 N3, Au Cl4, C2 H3 N'
_chemical_formula_sum            'C12 H12 Au2 Cl6 N4'
_chemical_formula_weight         818.89

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   10.5610(3)
_cell_length_b                   12.7883(3)
_cell_length_c                   15.0452(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.0760(10)
_cell_angle_gamma                90
_cell_volume                     1952.50(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6862
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      32.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    15.834
_shelx_estimated_absorpt_T_min   0.081
_shelx_estimated_absorpt_T_max   0.200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3700
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.0000
 Lambda/2 correction factor = 0.0015 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            19362
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4481
_reflns_number_gt                4332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+6.7476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4481
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.36582(2) 0.47336(2) 0.05638(2) 0.00957(4) Uani 1 1 d . . . . .
Au2 Au 0.0000 0.5000 0.0000 0.01109(5) Uani 1 2 d S . P . .
Au3 Au 0.5000 0.5000 0.5000 0.01205(5) Uani 1 2 d S . P . .
Cl3 Cl -0.00166(9) 0.67615(7) 0.02589(6) 0.01718(17) Uani 1 1 d . . . . .
Cl2 Cl 0.32610(9) 0.36331(7) -0.06641(6) 0.01531(16) Uani 1 1 d . . . . .
Cl1 Cl 0.30118(9) 0.60968(7) -0.04241(6) 0.01539(16) Uani 1 1 d . . . . .
Cl5 Cl 0.36408(9) 0.44043(8) 0.36344(6) 0.02166(19) Uani 1 1 d . . . . .
Cl6 Cl 0.32292(9) 0.57575(8) 0.53294(6) 0.01944(18) Uani 1 1 d . . . . .
Cl4 Cl 0.11038(9) 0.47265(7) 0.15150(6) 0.01701(17) Uani 1 1 d . . . . .
N3 N 0.4249(3) 0.3529(2) 0.1447(2) 0.0115(6) Uani 1 1 d . . . . .
N1 N 0.4202(3) 0.5694(2) 0.1679(2) 0.0119(6) Uani 1 1 d . . . . .
N2 N 0.6009(3) 0.4580(2) 0.2292(2) 0.0128(6) Uani 1 1 d . . . . .
H2 H 0.6873 0.4597 0.2415 0.015 Uiso 1 1 calc R U . . .
C4 C 0.5939(4) 0.6282(3) 0.2954(3) 0.0169(7) Uani 1 1 d . . . . .
H4 H 0.6792 0.6178 0.3365 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5975(4) 0.2735(3) 0.2601(3) 0.0166(7) Uani 1 1 d . . . . .
H7 H 0.6820 0.2783 0.3034 0.020 Uiso 1 1 calc R U . . .
C9 C 0.4073(4) 0.1737(3) 0.1810(3) 0.0189(8) Uani 1 1 d . . . . .
H9 H 0.3590 0.1101 0.1717 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5402(3) 0.3615(3) 0.2107(2) 0.0121(7) Uani 1 1 d . . . . .
C5 C 0.5368(3) 0.5519(3) 0.2298(2) 0.0120(7) Uani 1 1 d . . . . .
C8 C 0.5313(4) 0.1795(3) 0.2459(3) 0.0179(7) Uani 1 1 d . . . . .
H8 H 0.5692 0.1192 0.2798 0.022 Uiso 1 1 calc R U . . .
C1 C 0.3495(4) 0.6570(3) 0.1736(3) 0.0140(7) Uani 1 1 d . . . . .
H1 H 0.2648 0.6665 0.1315 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5251(4) 0.7181(3) 0.2996(3) 0.0191(8) Uani 1 1 d . . . . .
H3 H 0.5630 0.7710 0.3432 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3570(4) 0.2609(3) 0.1313(3) 0.0151(7) Uani 1 1 d . . . . .
H10 H 0.2734 0.2574 0.0867 0.018 Uiso 1 1 calc R U . . .
C2 C 0.3991(4) 0.7318(3) 0.2396(3) 0.0176(7) Uani 1 1 d . . . . .
H2A H 0.3485 0.7919 0.2443 0.021 Uiso 1 1 calc R U . . .
N4 N 0.6175(4) 0.9382(3) 0.1675(3) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.4273(4) 0.8661(4) 0.0330(3) 0.0290(10) Uani 1 1 d . . . . .
H12A H 0.4293 0.9011 -0.0245 0.043 Uiso 1 1 calc R U . . .
H12B H 0.3425 0.8794 0.0455 0.043 Uiso 1 1 calc R U . . .
H12C H 0.4388 0.7906 0.0269 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5335(4) 0.9063(3) 0.1091(3) 0.0200(8) 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 N3 2.017(3) . ?
Au1 N1 2.029(3) . ?
Au1 Cl2 2.2672(8) . ?
Au1 Cl1 2.2699(8) . ?
Au2 Cl4 2.2815(9) . ?
Au2 Cl4 2.2816(9) 3_565 ?
Au2 Cl3 2.2870(9) 3_565 ?
Au2 Cl3 2.2870(9) . ?
Au3 Cl6 2.2792(9) . ?
Au3 Cl6 2.2792(9) 3_666 ?
Au3 Cl5 2.2866(9) 3_666 ?
Au3 Cl5 2.2867(9) . ?
N3 C6 1.346(5) . ?
N3 C10 1.364(5) . ?
N1 C5 1.341(5) . ?
N1 C1 1.363(4) . ?
N2 C5 1.379(5) . ?
N2 C6 1.383(5) . ?
N2 H2 0.8800 . ?
C4 C3 1.371(5) . ?
C4 C5 1.401(5) . ?
C4 H4 0.9500 . ?
C7 C8 1.378(5) . ?
C7 C6 1.391(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.365(5) . ?
C9 C8 1.403(6) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C1 C2 1.373(5) . ?
C1 H1 0.9500 . ?
C3 C2 1.397(6) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C2 H2A 0.9500 . ?
N4 C11 1.138(6) . ?
C12 C11 1.456(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
N3 Au1 N1 87.29(12) . . ?
N3 Au1 Cl2 90.93(9) . . ?
N1 Au1 Cl2 174.46(9) . . ?
N3 Au1 Cl1 179.46(9) . . ?
N1 Au1 Cl1 92.37(9) . . ?
Cl2 Au1 Cl1 89.37(3) . . ?
Cl4 Au2 Cl4 180.0 . 3_565 ?
Cl4 Au2 Cl3 89.61(3) . 3_565 ?
Cl4 Au2 Cl3 90.39(3) 3_565 3_565 ?
Cl4 Au2 Cl3 90.39(3) . . ?
Cl4 Au2 Cl3 89.61(3) 3_565 . ?
Cl3 Au2 Cl3 180.0 3_565 . ?
Cl6 Au3 Cl6 180.00(4) . 3_666 ?
Cl6 Au3 Cl5 90.67(3) . 3_666 ?
Cl6 Au3 Cl5 89.33(3) 3_666 3_666 ?
Cl6 Au3 Cl5 89.33(3) . . ?
Cl6 Au3 Cl5 90.67(3) 3_666 . ?
Cl5 Au3 Cl5 180.00(5) 3_666 . ?
C6 N3 C10 120.7(3) . . ?
C6 N3 Au1 118.4(2) . . ?
C10 N3 Au1 120.5(2) . . ?
C5 N1 C1 120.5(3) . . ?
C5 N1 Au1 117.9(2) . . ?
C1 N1 Au1 121.0(2) . . ?
C5 N2 C6 125.3(3) . . ?
C5 N2 H2 117.4 . . ?
C6 N2 H2 117.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C6 N2 119.7(3) . . ?
N3 C6 C7 119.9(3) . . ?
N2 C6 C7 120.4(3) . . ?
N1 C5 N2 119.9(3) . . ?
N1 C5 C4 120.4(3) . . ?
N2 C5 C4 119.7(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N3 C10 C9 121.0(4) . . ?
N3 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C11 C12 178.8(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
C10 N3 C6 N2 -173.7(3) . . . . ?
Au1 N3 C6 N2 13.5(4) . . . . ?
C10 N3 C6 C7 6.2(5) . . . . ?
Au1 N3 C6 C7 -166.6(3) . . . . ?
C5 N2 C6 N3 38.5(5) . . . . ?
C5 N2 C6 C7 -141.4(4) . . . . ?
C8 C7 C6 N3 -4.8(5) . . . . ?
C8 C7 C6 N2 175.1(3) . . . . ?
C1 N1 C5 N2 173.2(3) . . . . ?
Au1 N1 C5 N2 -15.4(4) . . . . ?
C1 N1 C5 C4 -6.6(5) . . . . ?
Au1 N1 C5 C4 164.9(3) . . . . ?
C6 N2 C5 N1 -37.3(5) . . . . ?
C6 N2 C5 C4 142.5(4) . . . . ?
C3 C4 C5 N1 4.4(5) . . . . ?
C3 C4 C5 N2 -175.4(3) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C10 C9 C8 C7 2.0(6) . . . . ?
C5 N1 C1 C2 3.6(5) . . . . ?
Au1 N1 C1 C2 -167.6(3) . . . . ?
C5 C4 C3 C2 0.8(6) . . . . ?
C6 N3 C10 C9 -3.5(5) . . . . ?
Au1 N3 C10 C9 169.2(3) . . . . ?
C8 C9 C10 N3 -0.6(6) . . . . ?
N1 C1 C2 C3 1.6(6) . . . . ?
C4 C3 C2 C1 -3.7(6) . . . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.148

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1029127'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Au Cl3 N2'
_chemical_formula_sum            'C18 H12 Au Cl3 N2'
_chemical_formula_weight         559.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9548(4)
_cell_length_b                   19.2502(5)
_cell_length_c                   13.5921(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.459(2)
_cell_angle_gamma                90
_cell_volume                     3389.52(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9251
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      37.88

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    9.155
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1649
_exptl_absorpt_correction_T_max  0.5042
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            25615
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10653
_reflns_number_gt                7343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+3.3424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10653
_refine_ls_number_parameters     453
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.01755(4) 0.54404(2) 0.74856(2) 0.01598(7) Uani 0.9417(15) 1 d . U P A
1
Au1C Au -0.0231(5) 0.54466(18) 0.7443(3) 0.0138(5) Uani 0.0583(15) 1 d . U P A
2
Cl1 Cl -0.05284(9) 0.64833(5) 0.70753(9) 0.0314(2) Uani 1 1 d . . . . .
Cl2 Cl -0.05767(9) 0.54974(5) 0.90067(8) 0.0298(2) Uani 1 1 d . . . . .
Cl3 Cl 0.10167(9) 0.54180(6) 0.60131(9) 0.0303(2) Uani 1 1 d . . . . .
N1 N 0.0865(2) 0.45080(16) 0.7896(3) 0.0145(7) Uani 1 1 d . . . . .
N2 N -0.1039(3) 0.44603(17) 0.6949(3) 0.0169(7) Uani 1 1 d . . . . .
C1 C 0.1794(3) 0.4538(2) 0.8412(3) 0.0183(8) Uani 1 1 d . . . . .
C3 C 0.2290(3) 0.5183(2) 0.8570(4) 0.0221(10) Uani 1 1 d . . . . .
H3 H 0.1992 0.5599 0.8322 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1003(3) 0.3214(2) 0.6858(3) 0.0190(9) Uani 1 1 d . . . . .
H4 H -0.0651 0.2795 0.7012 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3204(4) 0.5202(2) 0.9083(4) 0.0265(11) Uani 1 1 d . . . . .
H5 H 0.3539 0.5635 0.9186 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2254(3) 0.3920(2) 0.8770(3) 0.0174(8) Uani 1 1 d . . . . .
C7 C 0.1778(3) 0.3285(2) 0.8564(3) 0.0184(9) Uani 1 1 d . . . . .
H7 H 0.2084 0.2864 0.8786 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0873(3) 0.3270(2) 0.8042(3) 0.0172(9) Uani 1 1 d . . . . .
H8 H 0.0551 0.2839 0.7896 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0411(3) 0.3909(2) 0.7715(3) 0.0164(8) Uani 1 1 d . . . . .
C10 C -0.0591(3) 0.3865(2) 0.7134(3) 0.0149(8) Uani 1 1 d . . . . .
C11 C -0.1959(3) 0.4458(2) 0.6458(3) 0.0167(8) Uani 1 1 d . . . . .
C12 C -0.1926(3) 0.3206(2) 0.6362(3) 0.0189(9) Uani 1 1 d . . . . .
H12 H -0.2226 0.2776 0.6173 0.023 Uiso 1 1 calc R U . . .
C13 C -0.2430(3) 0.3829(2) 0.6134(3) 0.0189(9) Uani 1 1 d . . . . .
C14 C 0.3654(3) 0.4591(2) 0.9459(3) 0.0234(9) Uani 1 1 d . . . . .
H14 H 0.4281 0.4617 0.9824 0.028 Uiso 1 1 calc R U . . .
C15 C -0.3837(3) 0.4488(2) 0.5438(3) 0.0220(9) Uani 1 1 d . . . . .
H15 H -0.4465 0.4507 0.5073 0.026 Uiso 1 1 calc R U . . .
C16 C -0.3391(3) 0.5110(2) 0.5792(4) 0.0229(10) Uani 1 1 d . . . . .
H16 H -0.3736 0.5539 0.5686 0.028 Uiso 1 1 calc R U . . .
C17 C -0.2463(3) 0.5100(2) 0.6287(3) 0.0212(9) Uani 1 1 d . . . . .
H17 H -0.2162 0.5521 0.6514 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3201(3) 0.3964(2) 0.9306(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H 0.3516 0.3554 0.9556 0.026 Uiso 1 1 calc R U . . .
C19 C -0.3385(3) 0.3863(2) 0.5612(3) 0.0207(9) Uani 1 1 d . . . . .
H19 H -0.3706 0.3449 0.5385 0.025 Uiso 1 1 calc R U . . .
Au1B Au 0.4747(2) 0.20497(11) 0.74396(16) 0.01445(16) Uani 0.786(14) 1 d . U P
B 3
Au1D Au 0.4918(6) 0.2063(4) 0.7493(5) 0.0127(4) Uani 0.214(14) 1 d . U P B 4
Cl1B Cl 0.54794(9) 0.10068(5) 0.78368(9) 0.0291(2) Uani 1 1 d . . . . .
Cl2B Cl 0.39305(9) 0.20618(5) 0.89235(8) 0.0263(2) Uani 1 1 d . . . . .
Cl3B Cl 0.54929(9) 0.20026(5) 0.59145(8) 0.0284(2) Uani 1 1 d . . . . .
N1B N 0.4084(2) 0.29896(17) 0.7065(3) 0.0144(7) Uani 1 1 d . . . . .
N2B N 0.6004(3) 0.30329(17) 0.8014(3) 0.0182(8) Uani 1 1 d . . . . .
C1B C 0.3161(3) 0.2957(2) 0.6548(3) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.6918(3) 0.3033(2) 0.8515(3) 0.0164(8) Uani 1 1 d . . . . .
C2B C 0.2660(3) 0.2319(2) 0.6388(3) 0.0198(9) Uani 1 1 d . . . . .
H2B H 0.2959 0.1901 0.6628 0.024 Uiso 1 1 calc R U . . .
C3B C 0.1732(4) 0.2300(2) 0.5881(4) 0.0227(10) Uani 1 1 d . . . . .
H3B H 0.1381 0.1870 0.5799 0.027 Uiso 1 1 calc R U . . .
C4B C 0.1303(3) 0.2912(2) 0.5486(3) 0.0227(9) Uani 1 1 d . . . . .
H4B H 0.0685 0.2887 0.5106 0.027 Uiso 1 1 calc R U . . .
C5B C 0.1764(3) 0.3541(2) 0.5643(3) 0.0196(9) Uani 1 1 d . . . . .
H5B H 0.1459 0.3952 0.5386 0.023 Uiso 1 1 calc R U . . .
C6B C 0.2703(3) 0.3579(2) 0.6192(3) 0.0152(8) Uani 1 1 d . . . . .
C7B C 0.3188(3) 0.4214(2) 0.6406(3) 0.0173(9) Uani 1 1 d . . . . .
H7B H 0.2886 0.4638 0.6191 0.021 Uiso 1 1 calc R U . . .
C8B C 0.4095(3) 0.4221(2) 0.6922(3) 0.0164(9) Uani 1 1 d . . . . .
H8B H 0.4423 0.4652 0.7059 0.020 Uiso 1 1 calc R U . . .
C9B C 0.4554(3) 0.3599(2) 0.7257(3) 0.0130(8) Uani 1 1 d . . . . .
C10B C 0.5542(3) 0.3627(2) 0.7815(3) 0.0139(8) Uani 1 1 d . . . . .
C11B C 0.5962(3) 0.4279(2) 0.8111(3) 0.0178(9) Uani 1 1 d . . . . .
H11B H 0.5610 0.4700 0.7965 0.021 Uiso 1 1 calc R U . . .
C12B C 0.6879(3) 0.4288(2) 0.8608(3) 0.0179(9) Uani 1 1 d . . . . .
H12B H 0.7175 0.4718 0.8802 0.021 Uiso 1 1 calc R U . . .
C13B C 0.7390(3) 0.3660(2) 0.8835(3) 0.0179(9) Uani 1 1 d . . . . .
C14B C 0.8342(3) 0.3636(2) 0.9356(3) 0.0213(9) Uani 1 1 d . . . . .
H14B H 0.8659 0.4051 0.9586 0.026 Uiso 1 1 calc R U . . .
C15B C 0.8796(3) 0.3005(2) 0.9522(4) 0.0256(10) Uani 1 1 d . . . . .
H15B H 0.9426 0.2987 0.9883 0.031 Uiso 1 1 calc R U . . .
C16B C 0.8359(3) 0.2381(2) 0.9173(4) 0.0246(10) Uani 1 1 d . . . . .
H16B H 0.8709 0.1953 0.9275 0.030 Uiso 1 1 calc R U . . .
C17B C 0.7423(4) 0.2391(2) 0.8685(4) 0.0223(10) Uani 1 1 d . . . . .
H17B H 0.7118 0.1969 0.8464 0.027 Uiso 1 1 calc R U . . .


_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 N1 2.079(3) . yes
Au1 Cl1 2.2728(10) . yes
Au1 Cl3 2.2870(12) . yes
Au1 Cl2 2.2953(12) . yes
Au1 N2 2.560(3) . yes
Au1C Cl1 2.092(4) . yes
Au1C Cl2 2.178(4) . yes
Au1C N2 2.268(6) . yes
Au1C N1 2.376(6) . yes
Au1C Cl3 2.538(5) . yes
N1 C9 1.317(5) . ?
N1 C1 1.389(5) . ?
N2 C10 1.309(5) . ?
N2 C11 1.361(5) . ?
C1 C3 1.414(6) . ?
C1 C6 1.416(6) . ?
C3 C5 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C12 1.368(5) . ?
C4 C10 1.411(5) . ?
C4 H4 0.9500 . ?
C5 C14 1.408(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(6) . ?
C6 C18 1.425(5) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.516(5) . ?
C11 C17 1.416(5) . ?
C11 C13 1.424(5) . ?
C12 C13 1.400(6) . ?
C12 H12 0.9500 . ?
C13 C19 1.422(5) . ?
C14 C18 1.357(6) . ?
C14 H14 0.9500 . ?
C15 C19 1.358(6) . ?
C15 C16 1.412(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Au1B N1B 2.065(4) . ?
Au1B Cl1B 2.283(2) . ?
Au1B Cl2B 2.285(2) . ?
Au1B Cl3B 2.296(2) . ?
Au1B N2B 2.612(4) . ?
Au1D N1B 2.163(8) . ?
Au1D Cl1B 2.208(7) . ?
Au1D Cl3B 2.280(7) . ?
Au1D Cl2B 2.336(7) . ?
Au1D N2B 2.440(8) . ?
N1B C9B 1.346(5) . ?
N1B C1B 1.383(4) . ?
N2B C10B 1.318(5) . ?
N2B C2 1.361(5) . ?
C1B C2B 1.406(5) . ?
C1B C6B 1.419(5) . ?
C2 C17B 1.417(5) . ?
C2 C13B 1.421(6) . ?
C2B C3B 1.380(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.408(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.366(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.424(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.404(5) . ?
C7B C8B 1.363(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.411(5) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.484(5) . ?
C10B C11B 1.425(5) . ?
C11B C12B 1.361(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.411(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.418(5) . ?
C14B C15B 1.368(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.408(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.377(6) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?

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
N1 Au1 Cl1 177.63(9) . . ?
N1 Au1 Cl3 90.67(11) . . ?
Cl1 Au1 Cl3 89.71(4) . . ?
N1 Au1 Cl2 89.11(10) . . ?
Cl1 Au1 Cl2 90.37(4) . . ?
Cl3 Au1 Cl2 176.30(5) . . ?
N1 Au1 N2 72.66(12) . . ?
Cl1 Au1 N2 109.67(8) . . ?
Cl3 Au1 N2 91.88(9) . . ?
Cl2 Au1 N2 91.57(9) . . ?
Cl1 Au1C Cl2 98.70(17) . . ?
Cl1 Au1C N2 130.1(3) . . ?
Cl2 Au1C N2 103.2(2) . . ?
Cl1 Au1C N1 153.6(3) . . ?
Cl2 Au1C N1 84.75(17) . . ?
N2 Au1C N1 73.36(16) . . ?
Cl1 Au1C Cl3 87.43(14) . . ?
Cl2 Au1C Cl3 152.3(3) . . ?
N2 Au1C Cl3 92.90(16) . . ?
N1 Au1C Cl3 78.4(2) . . ?
C9 N1 C1 121.0(3) . . ?
C9 N1 Au1 121.0(2) . . ?
C1 N1 Au1 117.9(3) . . ?
C9 N1 Au1C 110.6(3) . . ?
C1 N1 Au1C 127.8(3) . . ?
C10 N2 C11 118.5(3) . . ?
C10 N2 Au1C 118.3(3) . . ?
C11 N2 Au1C 123.3(3) . . ?
C10 N2 Au1 108.7(2) . . ?
C11 N2 Au1 132.5(2) . . ?
N1 C1 C3 120.3(4) . . ?
N1 C1 C6 119.9(3) . . ?
C3 C1 C6 119.8(3) . . ?
C5 C3 C1 119.4(4) . . ?
C5 C3 H3 120.3 . . ?
C1 C3 H3 120.3 . . ?
C12 C4 C10 117.9(4) . . ?
C12 C4 H4 121.0 . . ?
C10 C4 H4 121.0 . . ?
C3 C5 C14 121.1(4) . . ?
C3 C5 H5 119.5 . . ?
C14 C5 H5 119.5 . . ?
C7 C6 C1 118.9(3) . . ?
C7 C6 C18 122.2(4) . . ?
C1 C6 C18 118.9(4) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 120.5(3) . . ?
N1 C9 C10 121.7(3) . . ?
C8 C9 C10 117.8(3) . . ?
N2 C10 C4 124.1(3) . . ?
N2 C10 C9 115.3(3) . . ?
C4 C10 C9 120.6(3) . . ?
N2 C11 C17 118.6(3) . . ?
N2 C11 C13 121.7(3) . . ?
C17 C11 C13 119.7(3) . . ?
C4 C12 C13 120.3(4) . . ?
C4 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C19 123.5(4) . . ?
C12 C13 C11 117.5(3) . . ?
C19 C13 C11 119.0(4) . . ?
C18 C14 C5 120.7(3) . . ?
C18 C14 H14 119.7 . . ?
C5 C14 H14 119.7 . . ?
C19 C15 C16 121.1(3) . . ?
C19 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C11 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C11 C17 H17 120.2 . . ?
C14 C18 C6 120.1(4) . . ?
C14 C18 H18 120.0 . . ?
C6 C18 H18 120.0 . . ?
C15 C19 C13 120.0(4) . . ?
C15 C19 H19 120.0 . . ?
C13 C19 H19 120.0 . . ?
N1B Au1B Cl1B 179.40(16) . . ?
N1B Au1B Cl2B 90.79(13) . . ?
Cl1B Au1B Cl2B 89.70(8) . . ?
N1B Au1B Cl3B 89.40(13) . . ?
Cl1B Au1B Cl3B 90.10(8) . . ?
Cl2B Au1B Cl3B 176.85(15) . . ?
N1B Au1B N2B 72.30(14) . . ?
Cl1B Au1B N2B 108.04(13) . . ?
Cl2B Au1B N2B 91.19(12) . . ?
Cl3B Au1B N2B 91.87(12) . . ?
N1B Au1D Cl1B 168.4(4) . . ?
N1B Au1D Cl3B 87.4(3) . . ?
Cl1B Au1D Cl3B 92.5(3) . . ?
N1B Au1D Cl2B 87.0(3) . . ?
Cl1B Au1D Cl2B 90.3(3) . . ?
Cl3B Au1D Cl2B 165.6(3) . . ?
N1B Au1D N2B 74.5(3) . . ?
Cl1B Au1D N2B 117.1(3) . . ?
Cl3B Au1D N2B 96.9(3) . . ?
Cl2B Au1D N2B 94.4(3) . . ?
C9B N1B C1B 121.7(3) . . ?
C9B N1B Au1B 121.9(2) . . ?
C1B N1B Au1B 116.2(3) . . ?
C9B N1B Au1D 116.3(3) . . ?
C1B N1B Au1D 121.8(3) . . ?
C10B N2B C2 119.6(3) . . ?
C10B N2B Au1D 110.2(3) . . ?
C2 N2B Au1D 130.0(3) . . ?
C10B N2B Au1B 106.7(2) . . ?
C2 N2B Au1B 133.4(3) . . ?
N1B C1B C2B 120.9(4) . . ?
N1B C1B C6B 119.5(3) . . ?
C2B C1B C6B 119.5(3) . . ?
N2B C2 C17B 118.7(4) . . ?
N2B C2 C13B 121.6(3) . . ?
C17B C2 C13B 119.7(3) . . ?
C3B C2B C1B 119.9(4) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.6(4) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C5B C4B C3B 120.7(3) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
C4B C5B C6B 119.8(4) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C7B C6B C1B 118.6(3) . . ?
C7B C6B C5B 122.1(4) . . ?
C1B C6B C5B 119.3(3) . . ?
C8B C7B C6B 119.8(3) . . ?
C8B C7B H7B 120.1 . . ?
C6B C7B H7B 120.1 . . ?
C7B C8B C9B 121.1(3) . . ?
C7B C8B H8B 119.4 . . ?
C9B C8B H8B 119.4 . . ?
N1B C9B C8B 119.2(3) . . ?
N1B C9B C10B 121.2(3) . . ?
C8B C9B C10B 119.5(3) . . ?
N2B C10B C11B 122.3(3) . . ?
N2B C10B C9B 117.4(3) . . ?
C11B C10B C9B 120.2(3) . . ?
C12B C11B C10B 118.7(4) . . ?
C12B C11B H11B 120.6 . . ?
C10B C11B H11B 120.6 . . ?
C11B C12B C13B 120.3(4) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C12B C13B C14B 122.9(4) . . ?
C12B C13B C2 117.4(3) . . ?
C14B C13B C2 119.7(4) . . ?
C15B C14B C13B 118.9(4) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C14B C15B C16B 122.1(4) . . ?
C14B C15B H15B 119.0 . . ?
C16B C15B H15B 119.0 . . ?
C17B C16B C15B 120.0(4) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C2 119.6(4) . . ?
C16B C17B H17B 120.2 . . ?
C2 C17B H17B 120.2 . . ?

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
C9 N1 C1 C3 177.7(4) . . . . ?
Au1 N1 C1 C3 -5.6(6) . . . . ?
Au1C N1 C1 C3 -12.2(6) . . . . ?
C9 N1 C1 C6 -1.3(7) . . . . ?
Au1 N1 C1 C6 175.4(3) . . . . ?
Au1C N1 C1 C6 168.7(3) . . . . ?
N1 C1 C3 C5 179.9(5) . . . . ?
C6 C1 C3 C5 -1.1(7) . . . . ?
C1 C3 C5 C14 -0.3(8) . . . . ?
N1 C1 C6 C7 2.3(7) . . . . ?
C3 C1 C6 C7 -176.7(5) . . . . ?
N1 C1 C6 C18 -179.4(4) . . . . ?
C3 C1 C6 C18 1.5(7) . . . . ?
C1 C6 C7 C8 -1.4(7) . . . . ?
C18 C6 C7 C8 -179.6(5) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C1 N1 C9 C8 -0.6(7) . . . . ?
Au1 N1 C9 C8 -177.2(3) . . . . ?
Au1C N1 C9 C8 -172.2(4) . . . . ?
C1 N1 C9 C10 -178.7(5) . . . . ?
Au1 N1 C9 C10 4.7(7) . . . . ?
Au1C N1 C9 C10 9.7(6) . . . . ?
C7 C8 C9 N1 1.5(7) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C11 N2 C10 C4 -0.2(7) . . . . ?
Au1C N2 C10 C4 -179.3(4) . . . . ?
Au1 N2 C10 C4 -174.5(4) . . . . ?
C11 N2 C10 C9 -177.9(4) . . . . ?
Au1C N2 C10 C9 3.0(6) . . . . ?
Au1 N2 C10 C9 7.7(5) . . . . ?
C12 C4 C10 N2 0.3(7) . . . . ?
C12 C4 C10 C9 177.9(5) . . . . ?
N1 C9 C10 N2 -9.1(8) . . . . ?
C8 C9 C10 N2 172.7(4) . . . . ?
N1 C9 C10 C4 173.0(4) . . . . ?
C8 C9 C10 C4 -5.1(8) . . . . ?
C10 N2 C11 C17 177.8(4) . . . . ?
Au1C N2 C11 C17 -3.2(6) . . . . ?
Au1 N2 C11 C17 -9.5(7) . . . . ?
C10 N2 C11 C13 -0.9(7) . . . . ?
Au1C N2 C11 C13 178.2(4) . . . . ?
Au1 N2 C11 C13 171.9(3) . . . . ?
C10 C4 C12 C13 0.6(7) . . . . ?
C4 C12 C13 C19 179.3(5) . . . . ?
C4 C12 C13 C11 -1.6(7) . . . . ?
N2 C11 C13 C12 1.7(7) . . . . ?
C17 C11 C13 C12 -176.9(5) . . . . ?
N2 C11 C13 C19 -179.1(4) . . . . ?
C17 C11 C13 C19 2.2(7) . . . . ?
C3 C5 C14 C18 1.3(8) . . . . ?
C19 C15 C16 C17 2.7(8) . . . . ?
C15 C16 C17 C11 -1.0(8) . . . . ?
N2 C11 C17 C16 179.9(5) . . . . ?
C13 C11 C17 C16 -1.4(7) . . . . ?
C5 C14 C18 C6 -0.8(8) . . . . ?
C7 C6 C18 C14 177.6(5) . . . . ?
C1 C6 C18 C14 -0.6(7) . . . . ?
C16 C15 C19 C13 -1.8(8) . . . . ?
C12 C13 C19 C15 178.5(5) . . . . ?
C11 C13 C19 C15 -0.6(7) . . . . ?
C9B N1B C1B C2B -177.5(4) . . . . ?
Au1B N1B C1B C2B 6.7(6) . . . . ?
Au1D N1B C1B C2B 8.2(6) . . . . ?
C9B N1B C1B C6B 1.2(7) . . . . ?
Au1B N1B C1B C6B -174.7(3) . . . . ?
Au1D N1B C1B C6B -173.1(4) . . . . ?
C10B N2B C2 C17B -177.5(4) . . . . ?
Au1D N2B C2 C17B 8.5(7) . . . . ?
Au1B N2B C2 C17B 9.9(7) . . . . ?
C10B N2B C2 C13B 0.3(7) . . . . ?
Au1D N2B C2 C13B -173.8(4) . . . . ?
Au1B N2B C2 C13B -172.4(3) . . . . ?
N1B C1B C2B C3B 179.1(4) . . . . ?
C6B C1B C2B C3B 0.4(7) . . . . ?
C1B C2B C3B C4B 2.7(8) . . . . ?
C2B C3B C4B C5B -3.7(8) . . . . ?
C3B C4B C5B C6B 1.5(8) . . . . ?
N1B C1B C6B C7B -2.0(7) . . . . ?
C2B C1B C6B C7B 176.6(5) . . . . ?
N1B C1B C6B C5B 178.7(4) . . . . ?
C2B C1B C6B C5B -2.6(7) . . . . ?
C4B C5B C6B C7B -177.6(5) . . . . ?
C4B C5B C6B C1B 1.6(7) . . . . ?
C1B C6B C7B C8B 1.8(7) . . . . ?
C5B C6B C7B C8B -179.0(5) . . . . ?
C6B C7B C8B C9B -0.6(8) . . . . ?
C1B N1B C9B C8B 0.0(7) . . . . ?
Au1B N1B C9B C8B 175.6(3) . . . . ?
Au1D N1B C9B C8B 174.6(4) . . . . ?
C1B N1B C9B C10B 179.8(4) . . . . ?
Au1B N1B C9B C10B -4.5(6) . . . . ?
Au1D N1B C9B C10B -5.6(6) . . . . ?
C7B C8B C9B N1B -0.3(7) . . . . ?
C7B C8B C9B C10B 179.9(5) . . . . ?
C2 N2B C10B C11B -0.3(7) . . . . ?
Au1D N2B C10B C11B 174.9(4) . . . . ?
Au1B N2B C10B C11B 174.1(4) . . . . ?
C2 N2B C10B C9B 179.3(4) . . . . ?
Au1D N2B C10B C9B -5.6(6) . . . . ?
Au1B N2B C10B C9B -6.3(5) . . . . ?
N1B C9B C10B N2B 7.9(8) . . . . ?
C8B C9B C10B N2B -172.2(4) . . . . ?
N1B C9B C10B C11B -172.5(4) . . . . ?
C8B C9B C10B C11B 7.3(8) . . . . ?
N2B C10B C11B C12B 0.7(7) . . . . ?
C9B C10B C11B C12B -178.9(5) . . . . ?
C10B C11B C12B C13B -0.9(7) . . . . ?
C11B C12B C13B C14B -179.6(5) . . . . ?
C11B C12B C13B C2 0.9(7) . . . . ?
N2B C2 C13B C12B -0.5(7) . . . . ?
C17B C2 C13B C12B 177.1(5) . . . . ?
N2B C2 C13B C14B 179.9(4) . . . . ?
C17B C2 C13B C14B -2.4(7) . . . . ?
C12B C13B C14B C15B -178.3(5) . . . . ?
C2 C13B C14B C15B 1.3(7) . . . . ?
C13B C14B C15B C16B 1.4(8) . . . . ?
C14B C15B C16B C17B -2.8(8) . . . . ?
C15B C16B C17B C2 1.6(8) . . . . ?
N2B C2 C17B C16B 178.7(5) . . . . ?
C13B C2 C17B C16B 1.0(7) . . . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.171

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1029128'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Au Cl3 N2'
_chemical_formula_sum            'C18 H12 Au Cl3 N2'
_chemical_formula_weight         559.62

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3458(2)
_cell_length_b                   9.5326(3)
_cell_length_c                   12.9472(4)
_cell_angle_alpha                94.848(2)
_cell_angle_beta                 93.430(2)
_cell_angle_gamma                108.651(2)
_cell_volume                     852.31(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      36.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    9.102
_shelx_estimated_absorpt_T_min   0.189
_shelx_estimated_absorpt_T_max   0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2405
_exptl_absorpt_correction_T_max  0.4229
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Sheldrick, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            29132
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         36.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8225
_reflns_number_gt                7460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+0.3117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8225
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.51301(2) 0.66977(2) 0.22468(2) 0.01143(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60412(8) 0.48500(5) 0.28770(4) 0.02127(9) Uani 1 1 d . . . . .
Cl3 Cl 0.21735(6) 0.58054(5) 0.28794(4) 0.01789(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79228(6) 0.74563(5) 0.14356(4) 0.01749(8) Uani 1 1 d . . . . .
N1 N 0.4326(2) 0.83851(15) 0.16568(11) 0.0108(2) Uani 1 1 d . . . . .
N2 N 0.6051(2) 0.89132(16) 0.36802(11) 0.0119(2) Uani 1 1 d . . . . .
C15 C 0.8846(3) 0.9488(2) 0.66428(14) 0.0167(3) Uani 1 1 d . . . . .
H15C H 0.9499 0.9598 0.7316 0.020 Uiso 1 1 calc R U . . .
C1 C 0.3197(2) 0.80463(18) 0.07203(13) 0.0113(3) Uani 1 1 d . . . . .
C14 C 0.8852(3) 1.0728(2) 0.61825(14) 0.0154(3) Uani 1 1 d . . . . .
H14C H 0.9494 1.1690 0.6538 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4901(2) 0.97605(18) 0.21658(13) 0.0108(3) Uani 1 1 d . . . . .
C13 C 0.7900(2) 1.05759(19) 0.51759(13) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.6949(3) 0.7855(2) 0.51589(14) 0.0156(3) Uani 1 1 d . . . . .
H17C H 0.6299 0.6881 0.4823 0.019 Uiso 1 1 calc R U . . .
C16 C 0.7881(3) 0.8044(2) 0.61306(15) 0.0169(3) Uani 1 1 d . . . . .
H16C H 0.7883 0.7196 0.6467 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2586(2) 0.91593(18) 0.02923(13) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.2639(3) 0.66020(19) 0.01717(14) 0.0147(3) Uani 1 1 d . . . . .
H2C H 0.3062 0.5851 0.0442 0.018 Uiso 1 1 calc R U . . .
C11 C 0.6942(3) 1.15613(18) 0.36610(14) 0.0137(3) Uani 1 1 d . . . . .
H11C H 0.6920 1.2378 0.3294 0.016 Uiso 1 1 calc R U . . .
C5 C 0.1385(3) 0.8790(2) -0.06542(13) 0.0147(3) Uani 1 1 d . . . . .
H5C H 0.0958 0.9529 -0.0941 0.018 Uiso 1 1 calc R U . . .
C4 C 0.0834(3) 0.7378(2) -0.11614(15) 0.0169(3) Uani 1 1 d . . . . .
H4C H 0.0011 0.7136 -0.1791 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6956(2) 0.91245(19) 0.46526(13) 0.0118(3) Uani 1 1 d . . . . .
C10 C 0.6018(2) 1.00773(18) 0.32017(13) 0.0110(3) Uani 1 1 d . . . . .
C3 C 0.1490(3) 0.6286(2) -0.07482(14) 0.0162(3) Uani 1 1 d . . . . .
H3C H 0.1130 0.5316 -0.1113 0.019 Uiso 1 1 calc R U . . .
C8 C 0.4374(2) 1.09035(18) 0.17334(13) 0.0119(3) Uani 1 1 d . . . . .
H8C H 0.4821 1.1886 0.2082 0.014 Uiso 1 1 calc R U . . .
C7 C 0.3228(2) 1.06080(18) 0.08186(13) 0.0121(3) Uani 1 1 d . . . . .
H7C H 0.2865 1.1379 0.0538 0.015 Uiso 1 1 calc R U . . .
C12 C 0.7863(3) 1.1798(2) 0.46394(14) 0.0150(3) Uani 1 1 d . . . . .
H12C H 0.8481 1.2786 0.4960 0.018 Uiso 1 1 calc R U . . .


_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 N1 2.0689(14) . ?
Au1 Cl2 2.2689(5) . ?
Au1 Cl3 2.2935(4) . ?
Au1 Cl1 2.2961(4) . ?
Au1 N2 2.5760(14) . ?
N1 C9 1.341(2) . ?
N1 C1 1.380(2) . ?
N2 C10 1.322(2) . ?
N2 C18 1.356(2) . ?
C15 C14 1.366(3) . ?
C15 C16 1.415(3) . ?
C15 H15C 0.9500 . ?
C1 C2 1.417(2) . ?
C1 C6 1.417(2) . ?
C14 C13 1.415(2) . ?
C14 H14C 0.9500 . ?
C9 C8 1.413(2) . ?
C9 C10 1.485(2) . ?
C13 C12 1.412(3) . ?
C13 C18 1.423(2) . ?
C17 C16 1.365(3) . ?
C17 C18 1.423(2) . ?
C17 H17C 0.9500 . ?
C16 H16C 0.9500 . ?
C6 C7 1.407(2) . ?
C6 C5 1.415(2) . ?
C2 C3 1.370(3) . ?
C2 H2C 0.9500 . ?
C11 C12 1.366(3) . ?
C11 C10 1.418(2) . ?
C11 H11C 0.9500 . ?
C5 C4 1.370(3) . ?
C5 H5C 0.9500 . ?
C4 C3 1.410(3) . ?
C4 H4C 0.9500 . ?
C3 H3C 0.9500 . ?
C8 C7 1.365(2) . ?
C8 H8C 0.9500 . ?
C7 H7C 0.9500 . ?
C12 H12C 0.9500 . ?

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
N1 Au1 Cl2 179.21(4) . . ?
N1 Au1 Cl3 89.90(4) . . ?
Cl2 Au1 Cl3 90.820(18) . . ?
N1 Au1 Cl1 89.01(4) . . ?
Cl2 Au1 Cl1 90.234(17) . . ?
Cl3 Au1 Cl1 173.578(16) . . ?
N1 Au1 N2 72.40(5) . . ?
Cl2 Au1 N2 107.94(4) . . ?
Cl3 Au1 N2 89.02(3) . . ?
Cl1 Au1 N2 96.68(3) . . ?
C9 N1 C1 121.44(15) . . ?
C9 N1 Au1 120.90(12) . . ?
C1 N1 Au1 117.66(11) . . ?
C10 N2 C18 119.69(14) . . ?
C10 N2 Au1 105.64(11) . . ?
C18 N2 Au1 132.01(11) . . ?
C14 C15 C16 120.89(17) . . ?
C14 C15 H15C 119.6 . . ?
C16 C15 H15C 119.6 . . ?
N1 C1 C2 121.20(16) . . ?
N1 C1 C6 119.74(15) . . ?
C2 C1 C6 119.06(15) . . ?
C15 C14 C13 119.96(17) . . ?
C15 C14 H14C 120.0 . . ?
C13 C14 H14C 120.0 . . ?
N1 C9 C8 119.82(15) . . ?
N1 C9 C10 120.46(15) . . ?
C8 C9 C10 119.67(14) . . ?
C12 C13 C14 123.51(16) . . ?
C12 C13 C18 117.25(16) . . ?
C14 C13 C18 119.23(16) . . ?
C16 C17 C18 119.64(17) . . ?
C16 C17 H17C 120.2 . . ?
C18 C17 H17C 120.2 . . ?
C17 C16 C15 120.78(17) . . ?
C17 C16 H16C 119.6 . . ?
C15 C16 H16C 119.6 . . ?
C7 C6 C5 122.18(16) . . ?
C7 C6 C1 118.49(15) . . ?
C5 C6 C1 119.32(15) . . ?
C3 C2 C1 120.11(17) . . ?
C3 C2 H2C 119.9 . . ?
C1 C2 H2C 119.9 . . ?
C12 C11 C10 118.97(16) . . ?
C12 C11 H11C 120.5 . . ?
C10 C11 H11C 120.5 . . ?
C4 C5 C6 120.59(17) . . ?
C4 C5 H5C 119.7 . . ?
C6 C5 H5C 119.7 . . ?
C5 C4 C3 119.90(17) . . ?
C5 C4 H4C 120.0 . . ?
C3 C4 H4C 120.0 . . ?
N2 C18 C17 118.74(15) . . ?
N2 C18 C13 121.76(16) . . ?
C17 C18 C13 119.50(16) . . ?
N2 C10 C11 122.23(16) . . ?
N2 C10 C9 116.71(14) . . ?
C11 C10 C9 121.03(15) . . ?
C2 C3 C4 120.98(17) . . ?
C2 C3 H3C 119.5 . . ?
C4 C3 H3C 119.5 . . ?
C7 C8 C9 120.54(15) . . ?
C7 C8 H8C 119.7 . . ?
C9 C8 H8C 119.7 . . ?
C8 C7 C6 119.88(16) . . ?
C8 C7 H7C 120.1 . . ?
C6 C7 H7C 120.1 . . ?
C11 C12 C13 120.08(16) . . ?
C11 C12 H12C 120.0 . . ?
C13 C12 H12C 120.0 . . ?

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
C9 N1 C1 C2 178.23(15) . . . . ?
Au1 N1 C1 C2 -1.2(2) . . . . ?
C9 N1 C1 C6 -1.5(2) . . . . ?
Au1 N1 C1 C6 179.07(12) . . . . ?
C16 C15 C14 C13 -0.7(3) . . . . ?
C1 N1 C9 C8 -1.1(2) . . . . ?
Au1 N1 C9 C8 178.37(12) . . . . ?
C1 N1 C9 C10 176.40(14) . . . . ?
Au1 N1 C9 C10 -4.2(2) . . . . ?
C15 C14 C13 C12 -178.96(17) . . . . ?
C15 C14 C13 C18 -0.4(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
N1 C1 C6 C7 2.8(2) . . . . ?
C2 C1 C6 C7 -176.90(15) . . . . ?
N1 C1 C6 C5 -178.30(15) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
N1 C1 C2 C3 178.90(16) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 C6 C5 C4 178.06(16) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C10 N2 C18 C17 179.11(16) . . . . ?
Au1 N2 C18 C17 -22.2(2) . . . . ?
C10 N2 C18 C13 -0.7(2) . . . . ?
Au1 N2 C18 C13 157.93(12) . . . . ?
C16 C17 C18 N2 178.82(16) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C12 C13 C18 N2 -0.1(2) . . . . ?
C14 C13 C18 N2 -178.81(15) . . . . ?
C12 C13 C18 C17 -179.96(16) . . . . ?
C14 C13 C18 C17 1.4(2) . . . . ?
C18 N2 C10 C11 1.5(2) . . . . ?
Au1 N2 C10 C11 -162.22(14) . . . . ?
C18 N2 C10 C9 -176.38(14) . . . . ?
Au1 N2 C10 C9 19.94(16) . . . . ?
C12 C11 C10 N2 -1.3(3) . . . . ?
C12 C11 C10 C9 176.40(16) . . . . ?
N1 C9 C10 N2 -14.1(2) . . . . ?
C8 C9 C10 N2 163.42(15) . . . . ?
N1 C9 C10 C11 168.08(15) . . . . ?
C8 C9 C10 C11 -14.4(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C5 C4 C3 C2 1.6(3) . . . . ?
N1 C9 C8 C7 2.3(2) . . . . ?
C10 C9 C8 C7 -175.20(15) . . . . ?
C9 C8 C7 C6 -0.9(2) . . . . ?
C5 C6 C7 C8 179.54(16) . . . . ?
C1 C6 C7 C8 -1.6(2) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C14 C13 C12 C11 178.85(17) . . . . ?
C18 C13 C12 C11 0.2(2) . . . . ?

_refine_diff_density_max         1.440
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.142

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1407541'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H9 Au Br2 N3, Au Br4'
_chemical_formula_sum            'C10 H9 Au2 Br6 N3'
_chemical_formula_weight         1044.59

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7415(2)
_cell_length_b                   15.3365(3)
_cell_length_c                   9.38167(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1833.28(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2931
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      30.4730

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.785
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    29.058
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            5453
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.198
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2403
_reflns_number_gt                2089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 
(release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 
(release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_data_reduction        
;CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 
(release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2403
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0398
_refine_ls_wR_factor_gt          0.0379
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50366(2) 0.2500 0.33023(2) 0.01310(6) Uani 1 2 d S T P . .
Au2 Au 0.52777(2) 0.2500 0.86723(2) 0.01326(6) Uani 1 2 d S T P . .
Br2 Br 0.39279(5) 0.2500 0.68239(6) 0.01679(13) Uani 1 2 d S T P . .
Br4 Br 0.66558(5) 0.2500 1.04386(6) 0.02237(14) Uani 1 2 d S T P . .
Br3 Br 0.53043(4) 0.09214(3) 0.86933(5) 0.02620(11) Uani 1 1 d . . . . .
Br1 Br 0.37808(4) 0.14399(3) 0.25252(5) 0.02478(11) Uani 1 1 d . . . . .
N1 N 0.6073(3) 0.3450(2) 0.3991(3) 0.0140(7) Uani 1 1 d . . . . .
N2 N 0.6785(4) 0.2500 0.5730(5) 0.0144(10) Uani 1 2 d S T P . .
H2N H 0.6905 0.2500 0.6653 0.017 Uiso 1 2 calc R U P . .
C1 C 0.6705(3) 0.3314(3) 0.5116(4) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.7248(3) 0.4805(3) 0.5109(5) 0.0215(10) Uani 1 1 d . . . . .
H3 H 0.7636 0.5272 0.5513 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7296(3) 0.3984(3) 0.5696(4) 0.0192(9) Uani 1 1 d . . . . .
H2 H 0.7734 0.3876 0.6497 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6630(4) 0.4937(3) 0.3934(5) 0.0250(10) Uani 1 1 d . . . . .
H4 H 0.6596 0.5498 0.3506 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6061(4) 0.4259(3) 0.3374(4) 0.0200(9) Uani 1 1 d . . . . .
H5 H 0.5651 0.4352 0.2543 0.024 Uiso 1 1 calc R U . . .


_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 N1 2.070(3) 8_565 ?
Au1 N1 2.070(3) . ?
Au1 Br1 2.3948(5) 8_565 ?
Au1 Br1 2.3948(5) . ?
Au2 Br4 2.4144(6) . ?
Au2 Br3 2.4213(4) 8_565 ?
Au2 Br3 2.4213(4) . ?
Au2 Br2 2.4423(6) . ?
N1 C1 1.344(5) . ?
N1 C5 1.368(5) . ?
N2 C1 1.379(4) . ?
N2 C1 1.379(4) 8_565 ?
N2 H2N 0.8800 . ?
C1 C2 1.385(6) . ?
C3 C4 1.370(6) . ?
C3 C2 1.376(6) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?

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
N1 Au1 N1 89.51(18) 8_565 . ?
N1 Au1 Br1 177.71(9) 8_565 8_565 ?
N1 Au1 Br1 92.48(9) . 8_565 ?
N1 Au1 Br1 92.48(9) 8_565 . ?
N1 Au1 Br1 177.71(9) . . ?
Br1 Au1 Br1 85.51(2) 8_565 . ?
Br4 Au2 Br3 89.098(12) . 8_565 ?
Br4 Au2 Br3 89.097(12) . . ?
Br3 Au2 Br3 178.15(2) 8_565 . ?
Br4 Au2 Br2 178.10(2) . . ?
Br3 Au2 Br2 90.895(12) 8_565 . ?
Br3 Au2 Br2 90.895(12) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Au1 121.2(3) . . ?
C5 N1 Au1 119.9(3) . . ?
C1 N2 C1 129.8(5) . 8_565 ?
C1 N2 H2N 115.1 . . ?
C1 N2 H2N 115.1 8_565 . ?
N1 C1 N2 120.9(4) . . ?
N1 C1 C2 121.3(4) . . ?
N2 C1 C2 117.8(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?

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
C5 N1 C1 N2 -176.7(4) . . . . ?
Au1 N1 C1 N2 8.7(5) . . . . ?
C5 N1 C1 C2 3.2(6) . . . . ?
Au1 N1 C1 C2 -171.3(3) . . . . ?
C1 N2 C1 N1 31.9(9) 8_565 . . . ?
C1 N2 C1 C2 -148.1(4) 8_565 . . . ?
C4 C3 C2 C1 -1.6(6) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
N2 C1 C2 C3 179.4(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C1 N1 C5 C4 -3.9(6) . . . . ?
Au1 N1 C5 C4 170.7(3) . . . . ?
C3 C4 C5 N1 1.8(7) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.192

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
