# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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 1984394'
loop_
_audit_author_name
_audit_author_address
'Igor O. Koshevoy'
;University of Eastern Finland, Department of Chemistry
Finland
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H7 Cl3 N2 Pt, H2 O'
_chemical_formula_sum            'C5 H9 Cl3 N2 O Pt'
_chemical_formula_weight         414.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.6036(13)
_cell_length_b                   12.158(2)
_cell_length_c                   12.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.214(4)
_cell_angle_gamma                90
_cell_volume                     1000.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      40.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    14.780
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.141
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            21058
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.351
_diffrn_reflns_theta_max         40.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6022
_reflns_number_gt                5340
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0148P)²+0.4591P] 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         6022
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0383
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C2 C 0.5681(3) -0.00318(14) 1.30862(13) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.623230 0.035177 1.370726 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3667(3) -0.10457(15) 1.19883(15) 0.0221(3) Uani 1 1 d . . . . .
H4 H 0.255587 -0.149288 1.171922 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5264(3) -0.07391(14) 1.14541(14) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.548651 -0.092445 1.073655 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8391(2) 0.03548(13) 1.19015(13) 0.0178(3) Uani 1 1 d . . . . .
H6 H 0.893048 0.013018 1.125783 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9474(3) 0.11200(15) 1.25577(14) 0.0207(3) Uani 1 1 d . . . . .
H7A H 0.896209 0.135591 1.320502 0.025 Uiso 1 1 calc R U . . .
H7B H 1.072467 0.140529 1.235744 0.025 Uiso 1 1 calc R U . . .
N1 N 0.6514(2) -0.01028(11) 1.21549(11) 0.0171(2) Uani 1 1 d . . . . .
N3 N 0.3955(2) -0.05886(12) 1.29922(12) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.311527 -0.065337 1.349596 0.025 Uiso 1 1 d R U . . .
Cl1 Cl 0.74029(7) 0.33185(4) 0.99367(4) 0.02333(7) Uani 1 1 d . . . . .
Cl2 Cl 1.08641(7) 0.14405(4) 1.02438(4) 0.02470(8) Uani 1 1 d . . . . .
Cl3 Cl 0.55681(7) 0.24958(4) 1.21462(4) 0.02406(8) Uani 1 1 d . . . . .
Pt1 Pt 0.81778(2) 0.19476(2) 1.11801(2) 0.01431(2) Uani 1 1 d . . . . .
O1 O 0.2268(2) -0.11659(11) 1.48297(11) 0.0217(2) Uani 1 1 d G . . . .
H1A H 0.094832 -0.120295 1.473074 0.032 Uiso 1 1 d G U . . .
H1B H 0.302915 -0.175039 1.484296 0.032 Uiso 1 1 d G 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
C2 N3 1.322(2) . ?
C2 N1 1.336(2) . ?
C2 H2 0.9500 . ?
C4 C5 1.351(2) . ?
C4 N3 1.371(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(2) . ?
C6 N1 1.420(2) . ?
C6 Pt1 2.1358(17) . ?
C6 H6 0.9500 . ?
C7 Pt1 2.1092(17) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
N3 H3 0.8800 . ?
Cl1 Pt1 2.3056(5) . ?
Cl2 Pt1 2.2972(5) . ?
Cl3 Pt1 2.2922(5) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8699 . ?

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 C2 N1 108.03(15) . . ?
N3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C5 C4 N3 106.98(16) . . ?
C5 C4 H4 126.5 . . ?
N3 C4 H4 126.5 . . ?
C4 C5 N1 106.74(15) . . ?
C4 C5 H5 126.6 . . ?
N1 C5 H5 126.6 . . ?
C7 C6 N1 122.77(15) . . ?
C7 C6 Pt1 69.79(10) . . ?
N1 C6 Pt1 115.11(11) . . ?
C7 C6 H6 118.6 . . ?
N1 C6 H6 118.6 . . ?
Pt1 C6 H6 85.3 . . ?
C6 C7 Pt1 71.86(10) . . ?
C6 C7 H7A 120.0 . . ?
Pt1 C7 H7A 113.8 . . ?
C6 C7 H7B 120.0 . . ?
Pt1 C7 H7B 84.7 . . ?
H7A C7 H7B 120.0 . . ?
C2 N1 C5 108.62(14) . . ?
C2 N1 C6 127.33(15) . . ?
C5 N1 C6 124.02(14) . . ?
C2 N3 C4 109.62(14) . . ?
C2 N3 H3 125.2 . . ?
C4 N3 H3 125.2 . . ?
C7 Pt1 C6 38.35(7) . . ?
C7 Pt1 Cl3 88.65(5) . . ?
C6 Pt1 Cl3 93.70(4) . . ?
C7 Pt1 Cl2 90.79(5) . . ?
C6 Pt1 Cl2 87.02(4) . . ?
Cl3 Pt1 Cl2 178.052(17) . . ?
C7 Pt1 Cl1 160.92(5) . . ?
C6 Pt1 Cl1 160.51(5) . . ?
Cl3 Pt1 Cl1 90.815(19) . . ?
Cl2 Pt1 Cl1 89.096(19) . . ?
H1A O1 H1B 122.0 . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1984396'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 Au Cl4 N2'
_chemical_formula_weight         433.89

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'
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/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                   10.5561(4)
_cell_length_b                   8.2051(3)
_cell_length_c                   12.2809(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.8790(10)
_cell_angle_gamma                90
_cell_volume                     1061.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6100
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      37.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    14.818
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            14680
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3092
_reflns_number_gt                2404
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0128P)²+0.4195P] 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         3092
_refine_ls_number_parameters     152
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0318
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
C6 C -0.4173(3) -0.1453(4) 0.0684(2) 0.0304(10) Uani 0.793(8) 1 d . . P A 1
H6 H -0.337873 -0.094042 0.060137 0.036 Uiso 0.793(8) 1 calc R U P A 1
C7 C -0.4721(5) -0.1216(5) 0.1586(3) 0.0450(11) Uani 0.793(8) 1 d . . P A 1
H7A H -0.551635 -0.171328 0.169153 0.054 Uiso 0.793(8) 1 calc R U P A 1
H7B H -0.432630 -0.054547 0.214132 0.054 Uiso 0.793(8) 1 calc R U P A 1
C2 C -0.4090(4) -0.2849(5) -0.1052(3) 0.0255(7) Uani 0.793(8) 1 d . . P A 1
H2 H -0.324406 -0.254752 -0.118092 0.031 Uiso 0.793(8) 1 calc R U P A 1
C4 C -0.6002(8) -0.3910(18) -0.1268(8) 0.0343(10) Uani 0.793(8) 1 d . . P A 1
H4 H -0.672113 -0.448193 -0.157773 0.041 Uiso 0.793(8) 1 calc R U P A 1
C5 C -0.5907(5) -0.3104(8) -0.0322(6) 0.0311(9) Uani 0.793(8) 1 d . . P A 1
H5 H -0.655423 -0.300304 0.017500 0.037 Uiso 0.793(8) 1 calc R U P A 1
N1 N -0.4699(5) -0.2442(6) -0.0193(4) 0.0224(9) Uani 0.793(8) 1 d . . P A 1
N3 N -0.4843(5) -0.3741(6) -0.1701(4) 0.0289(8) Uani 0.793(8) 1 d . . P A 1
H3 H -0.463766 -0.416817 -0.232248 0.035 Uiso 0.793(8) 1 calc R U P A 1
C6A C -0.4912(11) -0.1879(15) 0.1046(8) 0.027(3) Uani 0.207(8) 1 d . . P A 2
H6A H -0.551391 -0.214371 0.155843 0.032 Uiso 0.207(8) 1 calc R U P A 2
C7A C -0.4039(15) -0.0890(16) 0.1361(10) 0.032(3) Uani 0.207(8) 1 d . . P A 2
H7A1 H -0.341289 -0.058495 0.087999 0.038 Uiso 0.207(8) 1 calc R U P A 2
H7A2 H -0.401248 -0.045482 0.207932 0.038 Uiso 0.207(8) 1 calc R U P A 2
C2A C -0.4177(17) -0.266(2) -0.0715(14) 0.0255(7) Uani 0.207(8) 1 d D U P A 2
H2A H -0.333847 -0.223986 -0.060182 0.031 Uiso 0.207(8) 1 calc R U P A 2
N1A N -0.5082(17) -0.263(2) -0.0001(14) 0.021(3) Uani 0.207(8) 1 d D . P A 2
C5A C -0.614(2) -0.340(4) -0.041(3) 0.0311(9) Uani 0.207(8) 1 d D U P A 2
H5A H -0.691569 -0.355571 -0.006395 0.037 Uiso 0.207(8) 1 calc R U P A 2
C4A C -0.585(3) -0.390(8) -0.140(3) 0.0343(10) Uani 0.207(8) 1 d D U P A 2
H4A H -0.639834 -0.453026 -0.188821 0.041 Uiso 0.207(8) 1 calc R U P A 2
N3A N -0.469(3) -0.338(3) -0.1619(18) 0.0289(8) Uani 0.207(8) 1 d D U P A 2
H3A H -0.432274 -0.349935 -0.223931 0.035 Uiso 0.207(8) 1 calc R U P A 2
Cl1 Cl 0.17146(5) -0.01339(7) 0.12283(5) 0.03253(13) Uani 1 1 d . . . . .
Cl4 Cl -0.13408(5) -0.34860(7) 0.09708(4) 0.03018(11) Uani 1 1 d . . . . .
Cl3 Cl 0.15391(6) -0.47144(8) 0.13770(5) 0.03478(13) Uani 1 1 d . . . . .
Cl2 Cl -0.11227(6) 0.12875(8) 0.12618(5) 0.03583(13) Uani 1 1 d . . . . .
Au1 Au 0.000000 0.000000 0.000000 0.02045(4) Uani 1 2 d S . P . .
Au2 Au 0.000000 -0.500000 0.000000 0.02134(4) Uani 1 2 d S . P . .


_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
C6 C7 1.299(6) . ?
C6 N1 1.430(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C2 N3 1.311(4) . ?
C2 N1 1.315(5) . ?
C2 H2 0.9500 . ?
C4 C5 1.335(6) . ?
C4 N3 1.373(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.386(4) . ?
C5 H5 0.9500 . ?
N3 H3 0.8800 . ?
C6A C7A 1.27(2) . ?
C6A N1A 1.43(2) . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9500 . ?
C7A H7A2 0.9500 . ?
C2A N1A 1.340(9) . ?
C2A N3A 1.340(10) . ?
C2A H2A 0.9500 . ?
N1A C5A 1.351(10) . ?
C5A C4A 1.347(7) . ?
C5A H5A 0.9500 . ?
C4A N3A 1.349(10) . ?
C4A H4A 0.9500 . ?
N3A H3A 0.8800 . ?
Cl1 Au1 2.2790(5) . ?
Cl4 Au2 2.2795(5) . ?
Cl3 Au2 2.2766(6) . ?
Cl2 Au1 2.2738(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
C7 C6 N1 123.7(4) . . ?
C7 C6 H6 118.1 . . ?
N1 C6 H6 118.1 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
N3 C2 N1 108.7(4) . . ?
N3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C5 C4 N3 105.7(7) . . ?
C5 C4 H4 127.1 . . ?
N3 C4 H4 127.1 . . ?
C4 C5 N1 107.9(6) . . ?
C4 C5 H5 126.0 . . ?
N1 C5 H5 126.0 . . ?
C2 N1 C5 107.7(5) . . ?
C2 N1 C6 124.2(4) . . ?
C5 N1 C6 128.0(5) . . ?
C2 N3 C4 109.9(6) . . ?
C2 N3 H3 125.0 . . ?
C4 N3 H3 125.0 . . ?
C7A C6A N1A 126.7(13) . . ?
C7A C6A H6A 116.6 . . ?
N1A C6A H6A 116.6 . . ?
C6A C7A H7A1 120.0 . . ?
C6A C7A H7A2 120.0 . . ?
H7A1 C7A H7A2 120.0 . . ?
N1A C2A N3A 106.6(19) . . ?
N1A C2A H2A 126.7 . . ?
N3A C2A H2A 126.7 . . ?
C2A N1A C5A 111(2) . . ?
C2A N1A C6A 122.9(16) . . ?
C5A N1A C6A 125.8(19) . . ?
C4A C5A N1A 104(3) . . ?
C4A C5A H5A 127.9 . . ?
N1A C5A H5A 127.9 . . ?
C5A C4A N3A 110(3) . . ?
C5A C4A H4A 124.8 . . ?
N3A C4A H4A 124.8 . . ?
C2A N3A C4A 107(2) . . ?
C2A N3A H3A 126.3 . . ?
C4A N3A H3A 126.3 . . ?
Cl2 Au1 Cl2 180.0 3 . ?
Cl2 Au1 Cl1 89.92(2) 3 3 ?
Cl2 Au1 Cl1 90.08(2) . 3 ?
Cl2 Au1 Cl1 90.08(2) 3 . ?
Cl2 Au1 Cl1 89.92(2) . . ?
Cl1 Au1 Cl1 180.0 3 . ?
Cl3 Au2 Cl3 180.0 . 3_545 ?
Cl3 Au2 Cl4 90.43(2) . 3_545 ?
Cl3 Au2 Cl4 89.57(2) 3_545 3_545 ?
Cl3 Au2 Cl4 89.57(2) . . ?
Cl3 Au2 Cl4 90.43(2) 3_545 . ?
Cl4 Au2 Cl4 180.0 3_545 . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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 1984397'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H7 N2, Au Br4'
_chemical_formula_sum            'C5 H7 Au Br4 N2'
_chemical_formula_weight         611.73

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                   7.8576(3)
_cell_length_b                   8.7084(3)
_cell_length_c                   9.5630(3)
_cell_angle_alpha                110.7660(10)
_cell_angle_beta                 92.5480(10)
_cell_angle_gamma                102.5670(10)
_cell_volume                     591.87(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8592
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      32.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.433
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    25.884
_shelx_estimated_absorpt_T_min   0.033
_shelx_estimated_absorpt_T_max   0.168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            11784
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         32.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4085
_reflns_number_gt                3718
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0152P)²+0.2740P] 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         4085
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0354
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C2 C 0.3608(4) 0.6214(3) 0.7577(3) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.405907 0.669424 0.687794 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3200(4) 0.5794(3) 0.9690(3) 0.0330(6) Uani 1 1 d . . . . .
H4 H 0.333037 0.594882 1.072750 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2050(4) 0.4549(3) 0.8580(3) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.120950 0.364247 0.868354 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1414(4) 0.3799(4) 0.5787(3) 0.0311(6) Uani 1 1 d . . . . .
H6 H 0.168458 0.418941 0.499374 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0260(4) 0.2375(4) 0.5456(4) 0.0425(7) Uani 1 1 d . . . . .
H7A H -0.004181 0.194727 0.622229 0.051 Uiso 1 1 calc R U . . .
H7B H -0.028847 0.175436 0.444534 0.051 Uiso 1 1 calc R U . . .
N1 N 0.2305(3) 0.4819(2) 0.7257(2) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.4153(3) 0.6802(3) 0.9028(3) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.498949 0.776312 0.952613 0.041 Uiso 1 1 d R U . . .
Br1 Br 0.89138(3) -0.29781(3) -0.15845(3) 0.02407(5) Uani 1 1 d . . . . .
Br2 Br 1.24135(3) 0.02068(3) -0.14702(3) 0.02633(5) Uani 1 1 d . . . . .
Br3 Br 0.66618(3) -0.00454(3) 0.71817(3) 0.02507(5) Uani 1 1 d . . . . .
Br4 Br 0.58547(3) 0.30720(3) 0.60517(3) 0.02552(5) Uani 1 1 d . . . . .
Au1 Au 1.000000 0.000000 0.000000 0.01717(3) Uani 1 2 d S . P . .
Au2 Au 0.500000 0.000000 0.500000 0.01678(3) Uani 1 2 d S . P . .


_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
C2 N3 1.311(4) . ?
C2 N1 1.336(3) . ?
C2 H2 0.9500 . ?
C4 C5 1.338(4) . ?
C4 N3 1.372(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.291(4) . ?
C6 N1 1.419(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
N3 H3 0.8998 . ?
Br1 Au1 2.4260(2) . ?
Br2 Au1 2.4236(2) . ?
Br3 Au2 2.4286(2) . ?
Br4 Au2 2.4227(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C2 N1 107.8(2) . . ?
N3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C5 C4 N3 106.1(2) . . ?
C5 C4 H4 126.9 . . ?
N3 C4 H4 126.9 . . ?
C4 C5 N1 107.6(2) . . ?
C4 C5 H5 126.2 . . ?
N1 C5 H5 126.2 . . ?
C7 C6 N1 124.4(3) . . ?
C7 C6 H6 117.8 . . ?
N1 C6 H6 117.8 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C2 N1 C5 108.1(2) . . ?
C2 N1 C6 124.3(2) . . ?
C5 N1 C6 127.6(2) . . ?
C2 N3 C4 110.3(2) . . ?
C2 N3 H3 124.7 . . ?
C4 N3 H3 124.8 . . ?
Br2 Au1 Br2 180.000(12) . 2_755 ?
Br2 Au1 Br1 90.260(8) . 2_755 ?
Br2 Au1 Br1 89.739(8) 2_755 2_755 ?
Br2 Au1 Br1 89.740(8) . . ?
Br2 Au1 Br1 90.260(8) 2_755 . ?
Br1 Au1 Br1 180.0 2_755 . ?
Br4 Au2 Br4 180.0 . 2_656 ?
Br4 Au2 Br3 90.289(8) . 2_656 ?
Br4 Au2 Br3 89.711(8) 2_656 2_656 ?
Br4 Au2 Br3 89.711(8) . . ?
Br4 Au2 Br3 90.288(8) 2_656 . ?
Br3 Au2 Br3 180.0 2_656 . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1984395'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 Au N4, Au Br2 [+ solvent]'
_chemical_formula_sum            'C10 H12 Au2 Br2 N4'
_chemical_formula_weight         741.99

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                   7.3655(13)
_cell_length_b                   9.5071(16)
_cell_length_c                   14.007(2)
_cell_angle_alpha                71.099(3)
_cell_angle_beta                 84.673(4)
_cell_angle_gamma                68.279(4)
_cell_volume                     861.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      37.99

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.860
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.060
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    21.634
_shelx_estimated_absorpt_T_min   0.016
_shelx_estimated_absorpt_T_max   0.142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            17834
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4535
_reflns_number_gt                4072
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+7.8776P] 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         4535
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
C2 C 0.3943(9) 0.3434(7) 0.6228(5) 0.0225(12) Uani 1 1 d . . . . .
H2 H 0.319827 0.415169 0.658124 0.027 Uiso 1 1 calc R U . . .
C2A C -0.0289(10) 0.7872(7) 0.2362(5) 0.0248(12) Uani 1 1 d . . . . .
H2A H 0.037680 0.713489 0.200890 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5105(10) 0.2385(9) 0.5043(5) 0.0300(14) Uani 1 1 d . . . . .
H4 H 0.530243 0.225614 0.439236 0.036 Uiso 1 1 calc R U . . .
C4A C -0.1292(10) 0.8922(7) 0.3566(5) 0.0243(13) Uani 1 1 d . . . . .
H4A H -0.147035 0.904337 0.421952 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6142(10) 0.1334(8) 0.5897(5) 0.0292(14) Uani 1 1 d . . . . .
H5 H 0.716817 0.033803 0.596349 0.035 Uiso 1 1 calc R U . . .
C5A C -0.2189(11) 1.0047(8) 0.2686(5) 0.0303(14) Uani 1 1 d . . . . .
H5A H -0.307041 1.110221 0.261299 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5964(11) 0.1363(9) 0.7679(5) 0.0302(14) Uani 1 1 d . . . . .
H6 H 0.534318 0.199924 0.810208 0.036 Uiso 1 1 calc R U . . .
C6A C -0.2061(11) 1.0043(9) 0.0886(5) 0.0300(14) Uani 1 1 d . . . . .
H6A H -0.145897 0.940069 0.046420 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7275(12) -0.0043(9) 0.8100(6) 0.0365(16) Uani 1 1 d . . . . .
H7A H 0.792829 -0.071495 0.770218 0.044 Uiso 1 1 calc R U . . .
H7B H 0.757486 -0.039366 0.880241 0.044 Uiso 1 1 calc R U . . .
C7A C -0.3272(13) 1.1484(9) 0.0464(6) 0.0404(18) Uani 1 1 d . . . . .
H7AA H -0.389909 1.215781 0.086341 0.048 Uiso 1 1 calc R U . . .
H7BA H -0.353046 1.186317 -0.024453 0.048 Uiso 1 1 calc R U . . .
N1 N 0.5397(8) 0.2012(6) 0.6644(4) 0.0223(10) Uani 1 1 d . . . . .
N1A N -0.1581(8) 0.9370(6) 0.1931(4) 0.0238(11) Uani 1 1 d . . . . .
N3 N 0.3727(8) 0.3664(7) 0.5269(4) 0.0246(11) Uani 1 1 d . . . . .
N3A N -0.0088(8) 0.7587(6) 0.3333(4) 0.0241(11) Uani 1 1 d . . . . .
Br1 Br -0.04173(11) 0.26485(8) 0.36882(6) 0.03338(16) Uani 1 1 d . . . . .
Br2 Br 0.44298(12) 0.46373(9) 0.19344(6) 0.03851(17) Uani 1 1 d . . . . .
Au1 Au 0.17537(3) 0.55862(3) 0.43073(2) 0.02199(7) Uani 1 1 d . . . . .
Au2 Au 0.20035(4) 0.36667(3) 0.28351(2) 0.02792(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
C2 N3 1.304(8) . ?
C2 N1 1.360(8) . ?
C2 H2 0.9500 . ?
C2A N3A 1.309(8) . ?
C2A N1A 1.358(8) . ?
C2A H2A 0.9500 . ?
C4 C5 1.357(9) . ?
C4 N3 1.373(9) . ?
C4 H4 0.9500 . ?
C4A C5A 1.369(9) . ?
C4A N3A 1.373(8) . ?
C4A H4A 0.9500 . ?
C5 N1 1.371(8) . ?
C5 H5 0.9500 . ?
C5A N1A 1.369(9) . ?
C5A H5A 0.9500 . ?
C6 C7 1.306(10) . ?
C6 N1 1.415(8) . ?
C6 H6 0.9500 . ?
C6A C7A 1.300(10) . ?
C6A N1A 1.414(8) . ?
C6A H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C7A H7AA 0.9500 . ?
C7A H7BA 0.9500 . ?
N3 Au1 2.017(5) . ?
N3A Au1 2.018(5) . ?
Br1 Au2 2.3826(9) . ?
Br2 Au2 2.3843(9) . ?
Au1 Au2 3.1200(5) . ?

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 C2 N1 109.6(5) . . ?
N3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
N3A C2A N1A 110.5(6) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
C5 C4 N3 109.3(6) . . ?
C5 C4 H4 125.4 . . ?
N3 C4 H4 125.4 . . ?
C5A C4A N3A 107.6(5) . . ?
C5A C4A H4A 126.2 . . ?
N3A C4A H4A 126.2 . . ?
C4 C5 N1 105.5(6) . . ?
C4 C5 H5 127.3 . . ?
N1 C5 H5 127.3 . . ?
N1A C5A C4A 107.4(6) . . ?
N1A C5A H5A 126.3 . . ?
C4A C5A H5A 126.3 . . ?
C7 C6 N1 125.1(7) . . ?
C7 C6 H6 117.5 . . ?
N1 C6 H6 117.5 . . ?
C7A C6A N1A 124.3(7) . . ?
C7A C6A H6A 117.9 . . ?
N1A C6A H6A 117.9 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C6A C7A H7BA 120.0 . . ?
H7AA C7A H7BA 120.0 . . ?
C2 N1 C5 108.2(5) . . ?
C2 N1 C6 124.5(6) . . ?
C5 N1 C6 127.3(6) . . ?
C2A N1A C5A 106.7(5) . . ?
C2A N1A C6A 123.8(6) . . ?
C5A N1A C6A 129.4(6) . . ?
C2 N3 C4 107.4(5) . . ?
C2 N3 Au1 125.4(5) . . ?
C4 N3 Au1 127.1(4) . . ?
C2A N3A C4A 107.8(5) . . ?
C2A N3A Au1 126.3(5) . . ?
C4A N3A Au1 125.8(4) . . ?
N3 Au1 N3A 176.1(2) . . ?
N3 Au1 Au2 91.01(16) . . ?
N3A Au1 Au2 90.82(16) . . ?
Br1 Au2 Br2 177.81(3) . . ?
Br1 Au2 Au1 93.20(2) . . ?
Br2 Au2 Au1 88.98(2) . . ?

_refine_diff_density_max         2.992
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.221



