# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_qz
_database_code_depnum_ccdc_archive 'CCDC 2017216'
loop_
_audit_author_name
_audit_author_address
'Beata Warzajtis'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-11-27 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 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46

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                   7.6012(4)
_cell_length_b                   7.6086(5)
_cell_length_c                   9.9648(4)
_cell_angle_alpha                111.477(5)
_cell_angle_beta                 92.248(4)
_cell_angle_gamma                92.294(5)
_cell_volume                     534.96(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      27.1860

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.457
_shelx_estimated_absorpt_T_min   0.081
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_process_details   
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8983
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0442
__diffrn_reflns_limit_h_min      -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.571
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1874
_reflns_number_gt                1774
_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 (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0178P)²+0.0219P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0145(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1874
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
N1 N 0.8113(6) -0.0819(6) 0.5251(4) 0.0387(10) Uani 1 1 d . . . . .
C2 C 0.8739(7) 0.0196(7) 0.6547(5) 0.0354(12) Uani 1 1 d . . . . .
H2 H 0.9834 0.0833 0.6645 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7900(5) 0.0394(5) 0.7778(4) 0.0279(9) Uani 1 1 d . . . . .
C4 C 0.6366(6) -0.0551(7) 0.7659(5) 0.0313(11) Uani 1 1 d . . . . .
H4 H 0.5807 -0.0484 0.8488 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5577(6) -0.1647(6) 0.6307(5) 0.0284(11) Uani 1 1 d . . . . .
C9 C 0.6515(6) -0.1735(7) 0.5096(5) 0.0309(11) Uani 1 1 d . . . . .
C8 C 0.5749(7) -0.2774(7) 0.3698(5) 0.0395(13) Uani 1 1 d . . . . .
H8 H 0.6353 -0.2853 0.2886 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4129(7) -0.3653(8) 0.3550(5) 0.0429(13) Uani 1 1 d . . . . .
H7 H 0.3628 -0.4333 0.2628 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3183(7) -0.3560(7) 0.4762(5) 0.0398(13) Uani 1 1 d . . . . .
H6 H 0.2069 -0.4169 0.4632 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3896(7) -0.2581(7) 0.6124(5) 0.0371(12) Uani 1 1 d . . . . .
H5 H 0.3279 -0.2529 0.6924 0.044 Uiso 1 1 calc R U . . .
Cl3 Cl 0.61586(17) 0.3229(2) 1.02641(13) 0.0433(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9947(2) 0.4324(2) 1.19311(15) 0.0583(4) Uani 1 1 d . . . . .
Cl1 Cl 1.17106(17) 0.1343(2) 0.92011(16) 0.0467(3) Uani 1 1 d . . . . .
Au1 Au 0.89185(2) 0.22515(2) 0.97423(2) 0.02864(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.297(6) . ?
N1 C9 1.351(6) . ?
C2 N3 1.367(6) . ?
C2 H2 0.9300 . ?
N3 C4 1.322(6) . ?
N3 Au1 2.049(4) . ?
C4 C10 1.395(6) . ?
C4 H4 0.9300 . ?
C10 C9 1.407(6) . ?
C10 C5 1.409(7) . ?
C9 C8 1.413(6) . ?
C8 C7 1.353(7) . ?
C8 H8 0.9300 . ?
C7 C6 1.411(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.364(7) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
Cl3 Au1 2.2698(12) . ?
Cl2 Au1 2.2590(13) . ?
Cl1 Au1 2.2819(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 118.2(4) . . ?
N1 C2 N3 124.5(5) . . ?
N1 C2 H2 117.7 . . ?
N3 C2 H2 117.7 . . ?
C4 N3 C2 118.4(4) . . ?
C4 N3 Au1 120.9(3) . . ?
C2 N3 Au1 120.5(3) . . ?
N3 C4 C10 120.9(4) . . ?
N3 C4 H4 119.6 . . ?
C10 C4 H4 119.6 . . ?
C4 C10 C9 116.8(5) . . ?
C4 C10 C5 122.9(4) . . ?
C9 C10 C5 120.3(4) . . ?
N1 C9 C10 121.1(4) . . ?
N1 C9 C8 119.8(4) . . ?
C10 C9 C8 119.1(5) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C5 C10 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C10 C5 H5 120.3 . . ?
N3 Au1 Cl2 178.03(11) . . ?
N3 Au1 Cl3 88.56(11) . . ?
Cl2 Au1 Cl3 89.49(5) . . ?
N3 Au1 Cl1 91.72(11) . . ?
Cl2 Au1 Cl1 90.24(6) . . ?
Cl3 Au1 Cl1 178.36(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
C9 N1 C2 N3 0.7(8) . . . . ?
N1 C2 N3 C4 2.1(7) . . . . ?
N1 C2 N3 Au1 -173.8(4) . . . . ?
C2 N3 C4 C10 -3.3(7) . . . . ?
Au1 N3 C4 C10 172.6(3) . . . . ?
N3 C4 C10 C9 1.8(7) . . . . ?
N3 C4 C10 C5 -175.9(4) . . . . ?
C2 N1 C9 C10 -2.2(7) . . . . ?
C2 N1 C9 C8 176.7(4) . . . . ?
C4 C10 C9 N1 1.0(7) . . . . ?
C5 C10 C9 N1 178.8(5) . . . . ?
C4 C10 C9 C8 -177.9(4) . . . . ?
C5 C10 C9 C8 -0.1(7) . . . . ?
N1 C9 C8 C7 -178.5(5) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C9 C8 C7 C6 -0.1(8) . . . . ?
C8 C7 C6 C5 -0.4(8) . . . . ?
C7 C6 C5 C10 0.7(8) . . . . ?
C4 C10 C5 C6 177.2(5) . . . . ?
C9 C10 C5 C6 -0.4(7) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_15nap
_database_code_depnum_ccdc_archive 'CCDC 2017218'
loop_
_audit_author_name
_audit_author_address
'Beata Warzajtis'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-11-27 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 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.9111(4)
_cell_length_b                   12.1129(4)
_cell_length_c                   6.7647(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1057.94(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      27.1860

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.621
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.203
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_process_details   
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7169
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_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             1871
_reflns_number_gt                1747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+0.6989P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.608(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1871
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0343
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.53213(2) 0.12245(2) 0.74473(13) 0.02715(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36039(14) 0.16087(17) 0.7676(6) 0.0437(7) Uani 1 1 d . . . . .
Cl1 Cl 0.57534(17) 0.30127(16) 0.8120(4) 0.0446(6) Uani 1 1 d . . . . .
Cl3 Cl 0.49602(16) -0.06008(15) 0.7040(3) 0.0392(6) Uani 1 1 d . . . . .
N1 N 0.6864(4) 0.0847(5) 0.7152(15) 0.0269(18) Uani 1 1 d . . . . .
C9 C 0.7423(6) 0.1176(6) 0.5552(12) 0.0263(18) Uani 1 1 d . . . . .
C7 C 0.7632(6) 0.2152(6) 0.256(2) 0.0368(18) Uani 1 1 d . . . . .
H7 H 0.7380 0.2620 0.1584 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8649(6) 0.1749(6) 0.243(2) 0.0433(18) Uani 1 1 d . . . . .
H6 H 0.9052 0.1947 0.1350 0.052 Uiso 1 1 calc R U . . .
N5 N 0.9055(6) 0.1098(6) 0.3800(12) 0.0412(19) Uani 1 1 d . . . . .
C8 C 0.7018(6) 0.1868(6) 0.4083(12) 0.0304(19) Uani 1 1 d . . . . .
H8 H 0.6341 0.2125 0.4159 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7279(7) 0.0220(7) 0.8571(14) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.6884 0.0017 0.9662 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8313(7) -0.0133(7) 0.8412(15) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.8605 -0.0561 0.9409 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8459(7) 0.0800(6) 0.5360(12) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.8882(6) 0.0146(6) 0.6821(14) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.9561 -0.0103 0.6707 0.042 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 2.053(6) . ?
Au1 Cl2 2.2709(18) . ?
Au1 Cl3 2.2763(19) . ?
Au1 Cl1 2.283(2) . ?
N1 C2 1.337(11) . ?
N1 C9 1.361(12) . ?
C9 C8 1.402(11) . ?
C9 C10 1.418(12) . ?
C7 C8 1.343(14) . ?
C7 C6 1.403(10) . ?
C7 H7 0.9300 . ?
C6 N5 1.324(14) . ?
C6 H6 0.9300 . ?
N5 C10 1.355(11) . ?
C8 H8 0.9300 . ?
C2 C3 1.406(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(11) . ?
C3 H3 0.9300 . ?
C10 C4 1.380(11) . ?
C4 H4 0.9300 . ?

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 178.0(3) . . ?
N1 Au1 Cl3 88.31(17) . . ?
Cl2 Au1 Cl3 90.42(7) . . ?
N1 Au1 Cl1 89.64(17) . . ?
Cl2 Au1 Cl1 91.75(8) . . ?
Cl3 Au1 Cl1 174.80(9) . . ?
C2 N1 C9 121.7(7) . . ?
C2 N1 Au1 116.5(6) . . ?
C9 N1 Au1 121.8(6) . . ?
N1 C9 C8 122.8(7) . . ?
N1 C9 C10 118.6(7) . . ?
C8 C9 C10 118.6(8) . . ?
C8 C7 C6 120.7(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N5 C6 C7 122.3(13) . . ?
N5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 N5 C10 118.5(8) . . ?
C7 C8 C9 118.4(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N1 C2 C3 119.9(8) . . ?
N1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N5 C10 C4 119.0(8) . . ?
N5 C10 C9 121.4(8) . . ?
C4 C10 C9 119.5(8) . . ?
C3 C4 C10 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C10 C4 H4 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
C2 N1 C9 C8 -177.5(7) . . . . ?
Au1 N1 C9 C8 5.5(10) . . . . ?
C2 N1 C9 C10 2.7(11) . . . . ?
Au1 N1 C9 C10 -174.3(5) . . . . ?
C8 C7 C6 N5 -1.3(16) . . . . ?
C7 C6 N5 C10 1.0(15) . . . . ?
C6 C7 C8 C9 1.0(14) . . . . ?
N1 C9 C8 C7 179.7(8) . . . . ?
C10 C9 C8 C7 -0.4(12) . . . . ?
C9 N1 C2 C3 -1.2(12) . . . . ?
Au1 N1 C2 C3 176.0(6) . . . . ?
N1 C2 C3 C4 -0.9(12) . . . . ?
C6 N5 C10 C4 -178.3(8) . . . . ?
C6 N5 C10 C9 -0.4(12) . . . . ?
N1 C9 C10 N5 180.0(7) . . . . ?
C8 C9 C10 N5 0.1(11) . . . . ?
N1 C9 C10 C4 -2.1(11) . . . . ?
C8 C9 C10 C4 178.0(7) . . . . ?
C2 C3 C4 C10 1.4(12) . . . . ?
N5 C10 C4 C3 178.1(7) . . . . ?
C9 C10 C4 C3 0.1(12) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_16nap
_database_code_depnum_ccdc_archive 'CCDC 2017219'
loop_
_audit_author_name
_audit_author_address
'Beata Warzajtis'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-11-27 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 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   4.05530(10)
_cell_length_b                   11.2233(2)
_cell_length_c                   11.6686(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.193(2)
_cell_angle_gamma                90
_cell_volume                     530.26(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6915
_cell_measurement_theta_min      3.4790
_cell_measurement_theta_max      28.4860

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    14.585
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_process_details   
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9371
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1878
_reflns_number_gt                1828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0229P)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_abs_structure_details 
;
 Flack x determined using 838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1878
_refine_ls_number_parameters     127
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.32288(7) 0.30172(6) 0.69410(3) 0.02759(12) Uani 1 1 d . . . . .
Cl1 Cl 0.5995(7) 0.2289(2) 0.5447(2) 0.0398(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3331(7) 0.4851(2) 0.6147(3) 0.0483(7) Uani 1 1 d . . . . .
N1 N 0.2480(18) -0.2024(12) 0.9031(7) 0.0431(19) Uani 1 1 d . . . . .
C9 C 0.266(3) -0.0932(9) 0.8567(10) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.131(2) -0.0686(8) 0.7443(9) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.166(2) 0.0468(8) 0.7007(9) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.0865 0.0631 0.6260 0.037 Uiso 1 1 calc R U . . .
N6 N 0.3076(19) 0.1330(7) 0.7625(8) 0.0333(19) Uani 1 1 d . . . . .
C8 C 0.415(2) 0.0005(9) 0.9175(9) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.5067 -0.0129 0.9913 0.044 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0362(6) 0.3703(2) 0.8427(3) 0.0434(6) Uani 1 1 d . . . . .
C4 C -0.036(3) -0.1593(8) 0.6806(10) 0.035(3) Uani 1 1 d . . . . .
H4 H -0.1295 -0.1449 0.6073 0.042 Uiso 1 1 calc R U . . .
C7 C 0.431(2) 0.1113(9) 0.8715(9) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.5264 0.1731 0.9148 0.045 Uiso 1 1 calc R U . . .
C2 C 0.093(3) -0.2860(10) 0.8405(12) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.0815 -0.3620 0.8718 0.058 Uiso 1 1 calc R U . . .
C3 C -0.057(3) -0.2675(11) 0.7297(11) 0.041(3) Uani 1 1 d . . . . .
H3 H -0.1680 -0.3293 0.6911 0.049 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 N6 2.057(8) . ?
Au1 Cl2 2.258(2) . ?
Au1 Cl3 2.275(3) . ?
Au1 Cl1 2.277(3) . ?
N1 C2 1.326(16) . ?
N1 C9 1.344(16) . ?
C9 C8 1.389(15) . ?
C9 C10 1.419(17) . ?
C10 C5 1.402(13) . ?
C10 C4 1.413(14) . ?
C5 N6 1.320(12) . ?
C5 H5 0.9300 . ?
N6 C7 1.362(13) . ?
C8 C7 1.357(13) . ?
C8 H8 0.9300 . ?
C4 C3 1.347(14) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C2 C3 1.412(17) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

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
N6 Au1 Cl2 178.5(3) . . ?
N6 Au1 Cl3 89.3(3) . . ?
Cl2 Au1 Cl3 91.50(11) . . ?
N6 Au1 Cl1 89.6(3) . . ?
Cl2 Au1 Cl1 89.56(11) . . ?
Cl3 Au1 Cl1 178.41(10) . . ?
C2 N1 C9 117.3(9) . . ?
N1 C9 C8 121.1(10) . . ?
N1 C9 C10 121.5(9) . . ?
C8 C9 C10 117.4(9) . . ?
C5 C10 C4 122.0(10) . . ?
C5 C10 C9 118.3(9) . . ?
C4 C10 C9 119.7(9) . . ?
N6 C5 C10 121.9(10) . . ?
N6 C5 H5 119.1 . . ?
C10 C5 H5 119.1 . . ?
C5 N6 C7 120.3(8) . . ?
C5 N6 Au1 119.0(7) . . ?
C7 N6 Au1 120.7(6) . . ?
C7 C8 C9 121.3(10) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C3 C4 C10 117.7(12) . . ?
C3 C4 H4 121.2 . . ?
C10 C4 H4 121.2 . . ?
C8 C7 N6 120.8(9) . . ?
C8 C7 H7 119.6 . . ?
N6 C7 H7 119.6 . . ?
N1 C2 C3 124.5(10) . . ?
N1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C4 C3 C2 119.3(12) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?

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
C2 N1 C9 C8 178.0(11) . . . . ?
C2 N1 C9 C10 -1.3(16) . . . . ?
N1 C9 C10 C5 -178.7(8) . . . . ?
C8 C9 C10 C5 1.9(16) . . . . ?
N1 C9 C10 C4 2.2(16) . . . . ?
C8 C9 C10 C4 -177.2(9) . . . . ?
C4 C10 C5 N6 176.5(10) . . . . ?
C9 C10 C5 N6 -2.6(15) . . . . ?
C10 C5 N6 C7 1.0(15) . . . . ?
C10 C5 N6 Au1 -176.5(7) . . . . ?
N1 C9 C8 C7 -179.2(10) . . . . ?
C10 C9 C8 C7 0.2(16) . . . . ?
C5 C10 C4 C3 180.0(10) . . . . ?
C9 C10 C4 C3 -1.0(16) . . . . ?
C9 C8 C7 N6 -1.8(16) . . . . ?
C5 N6 C7 C8 1.2(16) . . . . ?
Au1 N6 C7 C8 178.8(8) . . . . ?
C9 N1 C2 C3 -0.7(19) . . . . ?
C10 C4 C3 C2 -1.0(18) . . . . ?
N1 C2 C3 C4 2(2) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_18nap
_database_code_depnum_ccdc_archive 'CCDC 2017220'
loop_
_audit_author_name
_audit_author_address
'Beata Warzajtis'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-11-27 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 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -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'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.5601(2)
_cell_length_b                   22.2124(5)
_cell_length_c                   13.5335(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.107(3)
_cell_angle_gamma                90
_cell_volume                     2213.45(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    10853
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      28.8260

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    13.976
_shelx_estimated_absorpt_T_min   0.084
_shelx_estimated_absorpt_T_max   0.335
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_process_details   
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22331
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             3878
_reflns_number_gt                3804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.442(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3878
_refine_ls_number_parameters     254
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C2 C -0.2355(16) 0.2472(6) 0.3315(9) 0.050(3) Uani 1 1 d . . . . .
H2 H -0.2396 0.2118 0.3675 0.061 Uiso 1 1 calc R U . . .
C3 C -0.3971(18) 0.2740(7) 0.2802(11) 0.056(4) Uani 1 1 d . . . . .
H3 H -0.5078 0.2560 0.2811 0.067 Uiso 1 1 calc R U . . .
C4 C -0.3932(15) 0.3257(7) 0.2295(9) 0.052(3) Uani 1 1 d . . . . .
H4 H -0.5009 0.3437 0.1955 0.063 Uiso 1 1 calc R U . . .
C5 C -0.2022(18) 0.4083(6) 0.1814(8) 0.055(3) Uani 1 1 d . . . . .
H5 H -0.3028 0.4303 0.1479 0.066 Uiso 1 1 calc R U . . .
C6 C -0.032(2) 0.4291(7) 0.1862(10) 0.067(4) Uani 1 1 d . . . . .
H6 H -0.0143 0.4656 0.1560 0.080 Uiso 1 1 calc R U . . .
C7 C 0.1167(17) 0.3959(5) 0.2364(9) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.2320 0.4112 0.2386 0.066 Uiso 1 1 calc R U . . .
C9 C -0.0621(13) 0.3234(5) 0.2782(7) 0.036(2) Uani 1 1 d . . . . .
C10 C -0.2245(14) 0.3527(5) 0.2281(7) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.8173(14) 0.4604(5) 0.8766(8) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.8261 0.4246 0.8425 0.050 Uiso 1 1 calc R U . . .
C13 C 0.9762(16) 0.4884(6) 0.9282(10) 0.054(3) Uani 1 1 d . . . . .
H13 H 1.0884 0.4705 0.9310 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9659(15) 0.5417(6) 0.9741(9) 0.049(3) Uani 1 1 d . . . . .
H14 H 1.0717 0.5612 1.0072 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7658(17) 0.6230(6) 1.0174(8) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.8644 0.6452 1.0526 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5927(16) 0.6441(5) 1.0095(8) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.5714 0.6804 1.0388 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4513(16) 0.6095(6) 0.9566(8) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.3345 0.6242 0.9517 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6377(12) 0.5377(4) 0.9204(6) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.7940(14) 0.5682(5) 0.9723(7) 0.038(2) Uani 1 1 d . . . . .
N1 N -0.0764(12) 0.2714(4) 0.3296(7) 0.040(2) Uani 1 1 d . . . . .
N8 N 0.1043(12) 0.3430(4) 0.2818(7) 0.043(2) Uani 1 1 d . . . . .
N11 N 0.6538(11) 0.4830(4) 0.8742(6) 0.036(2) Uani 1 1 d . . . . .
N18 N 0.4667(13) 0.5568(4) 0.9118(8) 0.039(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1597(4) 0.18097(14) 0.2528(2) 0.0509(7) Uani 1 1 d . . . . .
Cl3 Cl 0.1596(5) 0.28146(16) 0.5451(2) 0.0566(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4283(4) 0.18705(14) 0.4761(2) 0.0545(7) Uani 1 1 d . . . . .
Cl4 Cl 0.4193(5) 0.39606(14) 0.9591(2) 0.0475(7) Uani 1 1 d . . . . .
Cl5 Cl 0.1462(4) 0.39804(15) 0.7369(2) 0.0511(8) Uani 1 1 d . . . . .
Cl6 Cl 0.4189(4) 0.48802(15) 0.6585(2) 0.0532(8) Uani 1 1 d . . . . .
Au2 Au 0.41576(4) 0.44178(2) 0.80774(3) 0.03319(10) Uani 1 1 d . . . . .
Au1 Au 0.16268(4) 0.23076(2) 0.40007(3) 0.03488(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 N1 1.323(14) . ?
C2 C3 1.395(18) . ?
C3 C4 1.342(19) . ?
C4 C10 1.413(16) . ?
C5 C6 1.36(2) . ?
C5 C10 1.415(17) . ?
C6 C7 1.384(19) . ?
C7 N8 1.338(14) . ?
C9 N8 1.322(13) . ?
C9 N1 1.366(13) . ?
C9 C10 1.419(14) . ?
C12 N11 1.328(12) . ?
C12 C13 1.391(16) . ?
C13 C14 1.346(17) . ?
C14 C20 1.422(15) . ?
C15 C16 1.370(16) . ?
C15 C20 1.401(17) . ?
C16 C17 1.377(16) . ?
C17 N18 1.335(14) . ?
C19 N18 1.341(13) . ?
C19 N11 1.384(12) . ?
C19 C20 1.403(13) . ?
N1 Au1 2.052(9) . ?
N11 Au2 2.037(8) . ?
Cl1 Au1 2.275(3) . ?
Cl3 Au1 2.268(3) . ?
Cl2 Au1 2.257(3) . ?
Cl4 Au2 2.281(3) . ?
Cl5 Au2 2.265(3) . ?
Cl6 Au2 2.271(3) . ?

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 C2 C3 121.0(12) . . ?
C4 C3 C2 120.1(12) . . ?
C3 C4 C10 119.7(11) . . ?
C6 C5 C10 118.9(11) . . ?
C5 C6 C7 119.8(13) . . ?
N8 C7 C6 124.1(13) . . ?
N8 C9 N1 116.4(9) . . ?
N8 C9 C10 125.4(10) . . ?
N1 C9 C10 118.2(9) . . ?
C4 C10 C5 125.2(11) . . ?
C4 C10 C9 119.0(11) . . ?
C5 C10 C9 115.8(10) . . ?
N11 C12 C13 122.4(10) . . ?
C14 C13 C12 119.4(11) . . ?
C13 C14 C20 120.2(11) . . ?
C16 C15 C20 120.0(10) . . ?
C15 C16 C17 117.7(11) . . ?
N18 C17 C16 126.0(12) . . ?
N18 C19 N11 114.8(8) . . ?
N18 C19 C20 125.2(9) . . ?
N11 C19 C20 120.0(9) . . ?
C15 C20 C19 116.3(10) . . ?
C15 C20 C14 125.5(11) . . ?
C19 C20 C14 118.1(10) . . ?
C2 N1 C9 122.0(10) . . ?
C2 N1 Au1 121.4(8) . . ?
C9 N1 Au1 116.5(7) . . ?
C9 N8 C7 115.9(10) . . ?
C12 N11 C19 119.8(9) . . ?
C12 N11 Au2 124.4(7) . . ?
C19 N11 Au2 115.8(6) . . ?
C17 N18 C19 114.8(10) . . ?
N11 Au2 Cl5 178.0(3) . . ?
N11 Au2 Cl6 90.2(2) . . ?
Cl5 Au2 Cl6 90.43(12) . . ?
N11 Au2 Cl4 88.5(2) . . ?
Cl5 Au2 Cl4 90.88(12) . . ?
Cl6 Au2 Cl4 178.68(13) . . ?
N1 Au1 Cl2 179.0(3) . . ?
N1 Au1 Cl3 90.2(3) . . ?
Cl2 Au1 Cl3 90.12(12) . . ?
N1 Au1 Cl1 88.5(3) . . ?
Cl2 Au1 Cl1 91.21(12) . . ?
Cl3 Au1 Cl1 178.67(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -1.3(19) . . . . ?
C2 C3 C4 C10 0.3(18) . . . . ?
C10 C5 C6 C7 0.0(19) . . . . ?
C5 C6 C7 N8 0(2) . . . . ?
C3 C4 C10 C5 -177.1(11) . . . . ?
C3 C4 C10 C9 1.8(16) . . . . ?
C6 C5 C10 C4 179.7(12) . . . . ?
C6 C5 C10 C9 0.8(16) . . . . ?
N8 C9 C10 C4 179.1(10) . . . . ?
N1 C9 C10 C4 -2.8(14) . . . . ?
N8 C9 C10 C5 -2.0(15) . . . . ?
N1 C9 C10 C5 176.2(9) . . . . ?
N11 C12 C13 C14 -2.9(18) . . . . ?
C12 C13 C14 C20 1.8(18) . . . . ?
C20 C15 C16 C17 0.1(16) . . . . ?
C15 C16 C17 N18 0.0(18) . . . . ?
C16 C15 C20 C19 0.1(15) . . . . ?
C16 C15 C20 C14 179.5(10) . . . . ?
N18 C19 C20 C15 -0.5(14) . . . . ?
N11 C19 C20 C15 -179.7(9) . . . . ?
N18 C19 C20 C14 -179.9(10) . . . . ?
N11 C19 C20 C14 0.9(14) . . . . ?
C13 C14 C20 C15 179.8(11) . . . . ?
C13 C14 C20 C19 -0.8(16) . . . . ?
C3 C2 N1 C9 0.1(16) . . . . ?
C3 C2 N1 Au1 -177.6(9) . . . . ?
N8 C9 N1 C2 -179.8(10) . . . . ?
C10 C9 N1 C2 1.9(14) . . . . ?
N8 C9 N1 Au1 -2.0(12) . . . . ?
C10 C9 N1 Au1 179.7(7) . . . . ?
N1 C9 N8 C7 -176.1(9) . . . . ?
C10 C9 N8 C7 2.1(16) . . . . ?
C6 C7 N8 C9 -1.1(18) . . . . ?
C13 C12 N11 C19 3.0(15) . . . . ?
C13 C12 N11 Au2 -176.0(8) . . . . ?
N18 C19 N11 C12 178.8(9) . . . . ?
C20 C19 N11 C12 -1.9(13) . . . . ?
N18 C19 N11 Au2 -2.2(10) . . . . ?
C20 C19 N11 Au2 177.1(7) . . . . ?
C16 C17 N18 C19 -0.4(17) . . . . ?
N11 C19 N18 C17 179.9(9) . . . . ?
C20 C19 N18 C17 0.6(15) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_phtz
_database_code_depnum_ccdc_archive 'CCDC 2017217'
loop_
_audit_author_name
_audit_author_address
'Beata Warzajtis'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-11-27 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 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46

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                   7.8424(4)
_cell_length_b                   8.1614(4)
_cell_length_c                   9.7794(5)
_cell_angle_alpha                113.353(5)
_cell_angle_beta                 95.989(4)
_cell_angle_gamma                104.639(4)
_cell_volume                     541.06(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5383
_cell_measurement_theta_min      3.2810
_cell_measurement_theta_max      27.4370

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.294
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.329
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_process_details   
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9111
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1914
_reflns_number_gt                1817
_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 (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0122P)²+0.2760P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0230(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1914
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
C1 C 0.7998(6) 0.5000(7) 0.7365(5) 0.0333(11) Uani 1 1 d . . . . .
H1 H 0.8628 0.5604 0.6851 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6179(6) 0.3104(7) 0.8708(5) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.5557 0.2415 0.9169 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7765(7) 0.5714(7) 1.1283(6) 0.0407(12) Uani 1 1 d . . . . .
H5 H 0.7117 0.5088 1.1774 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9044(7) 0.7465(8) 1.2120(6) 0.0453(13) Uani 1 1 d . . . . .
H6 H 0.9243 0.8033 1.3182 0.054 Uiso 1 1 calc R U . . .
C7 C 1.0050(7) 0.8400(7) 1.1386(6) 0.0439(13) Uani 1 1 d . . . . .
H7 H 1.0926 0.9571 1.1971 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9771(7) 0.7630(7) 0.9844(6) 0.0410(12) Uani 1 1 d . . . . .
H8 H 1.0446 0.8264 0.9370 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8446(6) 0.5859(6) 0.8964(5) 0.0299(10) Uani 1 1 d . . . . .
C10 C 0.7452(6) 0.4889(7) 0.9689(5) 0.0308(10) Uani 1 1 d . . . . .
N2 N 0.6724(5) 0.3378(5) 0.6564(4) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.5797(5) 0.2335(6) 0.7219(5) 0.0363(10) Uani 1 1 d . . . . .
Cl1 Cl 0.85297(18) 0.2182(2) 0.38918(18) 0.0559(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4728(2) 0.15705(19) 0.17723(14) 0.0509(4) Uani 1 1 d . . . . .
Cl3 Cl 0.30650(16) 0.27179(19) 0.47712(15) 0.0427(3) Uani 1 1 d . . . . .
Au1 Au 0.57830(2) 0.24323(2) 0.42867(2) 0.02981(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.308(6) . ?
C1 C9 1.397(6) . ?
C1 H1 0.9300 . ?
C4 N3 1.301(6) . ?
C4 C10 1.413(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(7) . ?
C5 C10 1.395(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(6) . ?
N2 N3 1.372(5) . ?
N2 Au1 2.027(4) . ?
Cl1 Au1 2.2724(13) . ?
Cl2 Au1 2.2662(12) . ?
Cl3 Au1 2.2797(12) . ?

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 C1 C9 122.4(4) . . ?
N2 C1 H1 118.8 . . ?
C9 C1 H1 118.8 . . ?
N3 C4 C10 126.0(4) . . ?
N3 C4 H4 117.0 . . ?
C10 C4 H4 117.0 . . ?
C6 C5 C10 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C10 C5 H5 120.3 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C1 C9 C8 123.2(4) . . ?
C1 C9 C10 116.7(4) . . ?
C8 C9 C10 120.1(4) . . ?
C5 C10 C9 119.6(4) . . ?
C5 C10 C4 124.6(4) . . ?
C9 C10 C4 115.9(4) . . ?
C1 N2 N3 122.9(4) . . ?
C1 N2 Au1 120.9(3) . . ?
N3 N2 Au1 115.8(3) . . ?
C4 N3 N2 116.0(4) . . ?
N2 Au1 Cl2 176.18(11) . . ?
N2 Au1 Cl1 89.80(11) . . ?
Cl2 Au1 Cl1 91.52(5) . . ?
N2 Au1 Cl3 88.22(10) . . ?
Cl2 Au1 Cl3 90.46(5) . . ?
Cl1 Au1 Cl3 178.01(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 C5 C6 C7 -1.2(8) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
N2 C1 C9 C8 -177.9(4) . . . . ?
N2 C1 C9 C10 0.0(7) . . . . ?
C7 C8 C9 C1 176.5(5) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C6 C5 C10 C9 0.0(7) . . . . ?
C6 C5 C10 C4 180.0(5) . . . . ?
C1 C9 C10 C5 -176.6(4) . . . . ?
C8 C9 C10 C5 1.3(7) . . . . ?
C1 C9 C10 C4 3.4(6) . . . . ?
C8 C9 C10 C4 -178.8(4) . . . . ?
N3 C4 C10 C5 176.6(5) . . . . ?
N3 C4 C10 C9 -3.3(7) . . . . ?
C9 C1 N2 N3 -3.9(7) . . . . ?
C9 C1 N2 Au1 167.9(3) . . . . ?
C10 C4 N3 N2 -0.3(7) . . . . ?
C1 N2 N3 C4 4.0(6) . . . . ?
Au1 N2 N3 C4 -168.2(3) . . . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.109

