# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_T1
_database_code_depnum_ccdc_archive 'CCDC 2144963'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 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 H4 Au Br Cl3 N'
_chemical_formula_weight         461.32

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'
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                   7.0468(9)
_cell_length_b                   7.9600(10)
_cell_length_c                   9.2442(12)
_cell_angle_alpha                80.193(9)
_cell_angle_beta                 78.165(8)
_cell_angle_gamma                80.695(8)
_cell_volume                     495.75(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2174
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      22.42

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.090
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   0.4722
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    19.612
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9765
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.701
_diffrn_reflns_theta_max         30.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             2803
_reflns_number_gt                1890
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2803
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.24408(4) 0.34279(4) 1.05271(3) 0.04193(11) Uani 1 1 d . . . . .
Cl2 Cl 0.2577(3) 0.6208(2) 0.9424(2) 0.0506(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1671(3) 0.4298(3) 1.2797(2) 0.0656(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2432(4) 0.0644(3) 1.1606(3) 0.0816(7) Uani 1 1 d . . . . .
N1 N 0.2989(8) 0.2660(7) 0.8469(7) 0.0430(14) Uani 1 1 d . . . . .
C1 C 0.4646(10) 0.2979(9) 0.7481(8) 0.0449(18) Uani 1 1 d . . . . .
H1 H 0.557532 0.351934 0.774320 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4929(11) 0.2499(10) 0.6106(8) 0.0481(18) Uani 1 1 d . . . . .
C3 C 0.3582(13) 0.1739(11) 0.5676(9) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.376967 0.146284 0.471504 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1643(11) 0.1897(11) 0.8096(11) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.050697 0.171115 0.878380 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1897(13) 0.1384(13) 0.6728(12) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.097397 0.080960 0.649560 0.094 Uiso 1 1 calc R U . . .
Br1 Br 0.72819(14) 0.29273(13) 0.47675(10) 0.0717(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.039(6) . ?
Au1 Cl1 2.255(2) . ?
Au1 Cl3 2.270(2) . ?
Au1 Cl2 2.2814(19) . ?
N1 C5 1.334(10) . ?
N1 C1 1.357(9) . ?
C1 C2 1.355(10) . ?
C2 C3 1.359(11) . ?
C2 Br1 1.896(7) . ?
C3 C4 1.406(12) . ?
C5 C4 1.362(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
N1 Au1 Cl1 177.08(16) . . ?
N1 Au1 Cl3 89.84(18) . . ?
Cl1 Au1 Cl3 90.38(10) . . ?
N1 Au1 Cl2 89.71(17) . . ?
Cl1 Au1 Cl2 90.18(8) . . ?
Cl3 Au1 Cl2 177.82(8) . . ?
C5 N1 C1 120.7(7) . . ?
C5 N1 Au1 118.4(5) . . ?
C1 N1 Au1 120.8(5) . . ?
C2 C1 N1 119.1(7) . . ?
C1 C2 C3 121.9(7) . . ?
C1 C2 Br1 118.0(6) . . ?
C3 C2 Br1 120.1(6) . . ?
C2 C3 C4 118.0(8) . . ?
N1 C5 C4 121.5(8) . . ?
C5 C4 C3 118.6(8) . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.195


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_T1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2144976'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 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 H4 Au Cl4 N'
_chemical_formula_weight         416.86

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                   4.0879(5)
_cell_length_b                   13.4780(19)
_cell_length_c                   17.229(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.976(5)
_cell_angle_gamma                90
_cell_volume                     949.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9110
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.69

_exptl_crystal_description       rod
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   0.4548
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.559
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18882
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         30.923
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2947
_reflns_number_gt                2352
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0113P)²+0.6838P] 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         2947
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0390
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.02523(3) 0.12619(2) 0.77441(2) 0.03184(4) Uani 1 1 d . . . . .
Cl1 Cl -0.2878(2) -0.00204(6) 0.72844(5) 0.04323(19) Uani 1 1 d . . . . .
Cl3 Cl 0.3348(2) 0.25667(7) 0.81591(5) 0.0458(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0394(2) 0.05983(7) 0.89499(5) 0.0505(2) Uani 1 1 d . . . . .
C1 C 0.1286(8) 0.1344(2) 0.60543(17) 0.0352(7) Uani 1 1 d . . . . .
H1 H 0.196251 0.069089 0.612732 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0738(10) 0.3255(3) 0.5839(2) 0.0487(9) Uani 1 1 d . . . . .
H4 H -0.144644 0.390631 0.577692 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0393(9) 0.2726(3) 0.5211(2) 0.0456(8) Uani 1 1 d . . . . .
H3 H 0.046499 0.301255 0.472068 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1406(8) 0.1766(2) 0.53310(17) 0.0363(7) Uani 1 1 d . . . . .
Cl4 Cl 0.2811(3) 0.10646(8) 0.45719(5) 0.0613(3) Uani 1 1 d . . . . .
N1 N 0.0191(6) 0.18738(18) 0.66575(13) 0.0315(5) Uani 1 1 d . . . . .
C5 C -0.0807(9) 0.2810(2) 0.65559(19) 0.0435(8) Uani 1 1 d . . . . .
H5 H -0.156240 0.316714 0.697857 0.052 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 2.045(2) . ?
Au1 Cl2 2.2616(8) . ?
Au1 Cl3 2.2748(9) . ?
Au1 Cl1 2.2840(8) . ?
C1 N1 1.344(4) . ?
C1 C2 1.372(4) . ?
C4 C5 1.373(5) . ?
C4 C3 1.382(5) . ?
C3 C2 1.373(5) . ?
C2 Cl4 1.721(3) . ?
N1 C5 1.337(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 Cl2 179.10(8) . . ?
N1 Au1 Cl3 88.51(7) . . ?
Cl2 Au1 Cl3 90.67(3) . . ?
N1 Au1 Cl1 89.41(7) . . ?
Cl2 Au1 Cl1 91.41(3) . . ?
Cl3 Au1 Cl1 177.91(3) . . ?
N1 C1 C2 119.9(3) . . ?
C5 C4 C3 119.4(3) . . ?
C2 C3 C4 118.2(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 Cl4 118.7(3) . . ?
C3 C2 Cl4 120.5(2) . . ?
C5 N1 C1 120.4(3) . . ?
C5 N1 Au1 120.0(2) . . ?
C1 N1 Au1 119.6(2) . . ?
N1 C5 C4 121.3(3) . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_T1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2144977'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 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 H4 Au Cl3 I N'
_chemical_formula_weight         508.31

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'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   18.5724(12)
_cell_length_b                   6.8315(4)
_cell_length_c                   16.2536(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.388(2)
_cell_angle_gamma                90
_cell_volume                     2006.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      35.61

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.366
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   0.2762
_exptl_transmission_factor_max   0.7473
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    18.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22700
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.188
_diffrn_reflns_theta_max         36.838
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4292
_reflns_number_gt                3206
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0069P)²+11.5468P] 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         4292
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.31521(2) 0.74793(2) 0.78526(2) 0.02743(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43460(5) 0.76222(15) 0.85990(6) 0.0428(2) Uani 1 1 d . . . . .
Cl3 Cl 0.19575(5) 0.73946(14) 0.70710(6) 0.0397(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27482(6) 0.78554(15) 0.90574(6) 0.0421(2) Uani 1 1 d . . . . .
N1 N 0.35174(16) 0.6925(5) 0.67820(18) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.41333(19) 0.4721(5) 0.6053(2) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.39280(18) 0.5311(5) 0.6778(2) 0.0308(7) Uani 1 1 d . . . . .
H1 H 0.407659 0.458026 0.727098 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3920(2) 0.5827(6) 0.5325(2) 0.0391(8) Uani 1 1 d . . . . .
H3 H 0.404496 0.544541 0.482730 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3314(2) 0.8020(6) 0.6085(2) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.303231 0.914088 0.609506 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3516(2) 0.7508(6) 0.5356(2) 0.0397(9) Uani 1 1 d . . . . .
H4 H 0.338095 0.829835 0.487886 0.048 Uiso 1 1 calc R U . . .
I1 I 0.47629(2) 0.21699(4) 0.61155(2) 0.04207(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.044(3) . ?
Au1 Cl2 2.2679(9) . ?
Au1 Cl1 2.2699(9) . ?
Au1 Cl3 2.2878(9) . ?
N1 C5 1.338(5) . ?
N1 C1 1.341(4) . ?
C2 C1 1.380(5) . ?
C2 C3 1.382(5) . ?
C2 I1 2.088(4) . ?
C3 C4 1.379(6) . ?
C5 C4 1.368(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
N1 Au1 Cl2 175.81(9) . . ?
N1 Au1 Cl1 89.27(8) . . ?
Cl2 Au1 Cl1 90.63(4) . . ?
N1 Au1 Cl3 89.60(8) . . ?
Cl2 Au1 Cl3 90.59(4) . . ?
Cl1 Au1 Cl3 178.32(4) . . ?
C5 N1 C1 120.3(3) . . ?
C5 N1 Au1 122.3(3) . . ?
C1 N1 Au1 117.2(2) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 I1 117.7(3) . . ?
C3 C2 I1 123.0(3) . . ?
N1 C1 C2 120.9(3) . . ?
C4 C3 C2 118.4(3) . . ?
N1 C5 C4 120.7(4) . . ?
C5 C4 C3 120.3(3) . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_T1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2144992'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_T1                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: small weakly diffracting crystal
;
# end Validation Reply Form

_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 H4 Au Br3 F N'
_chemical_formula_weight         533.79

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   4.1948(4)
_cell_length_b                   13.8237(14)
_cell_length_c                   16.8348(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     976.21(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1972
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.76

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.632
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.3908
_exptl_transmission_factor_max   0.7449
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    27.302
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6125
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.814
_diffrn_reflns_theta_max         23.181
_diffrn_reflns_theta_full        23.181
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1390
_reflns_number_gt                1268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0292P)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   0.48(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1390
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.20145(18) 0.65711(5) 0.78058(4) 0.0309(2) Uani 1 1 d . . . . .
Br2 Br 0.5115(5) 0.79219(12) 0.73143(13) 0.0444(6) Uani 1 1 d . . . . .
Br3 Br 0.2101(6) 0.72286(13) 0.91181(12) 0.0490(6) Uani 1 1 d . . . . .
Br4 Br -0.0993(5) 0.51871(13) 0.82699(13) 0.0464(6) Uani 1 1 d . . . . .
N1 N 0.186(4) 0.5999(9) 0.6652(8) 0.030(4) Uani 1 1 d . . . . .
C2 C 0.032(6) 0.6096(15) 0.5342(12) 0.045(6) Uani 1 1 d . . . . .
C1 C 0.056(5) 0.6515(14) 0.6086(11) 0.044(5) Uani 1 1 d . . . . .
H1 H -0.016477 0.714046 0.618035 0.053 Uiso 1 1 calc R U . . .
C3 C 0.146(7) 0.5179(15) 0.5201(14) 0.069(8) Uani 1 1 d . . . . .
H3 H 0.133241 0.490587 0.469768 0.083 Uiso 1 1 calc R U . . .
C4 C 0.274(6) 0.4693(13) 0.5805(13) 0.052(6) Uani 1 1 d . . . . .
H4 H 0.348034 0.406597 0.572612 0.062 Uiso 1 1 calc R U . . .
C5 C 0.297(6) 0.5101(10) 0.6528(12) 0.042(5) Uani 1 1 d . . . . .
H5 H 0.390103 0.475993 0.694314 0.050 Uiso 1 1 calc R U . . .
F1 F -0.104(4) 0.6627(10) 0.4782(8) 0.092(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.098(13) . ?
Au1 Br3 2.389(2) . ?
Au1 Br4 2.421(2) . ?
Au1 Br2 2.421(2) . ?
N1 C1 1.31(2) . ?
N1 C5 1.34(2) . ?
C2 F1 1.32(2) . ?
C2 C3 1.37(3) . ?
C2 C1 1.38(3) . ?
C3 C4 1.33(3) . ?
C4 C5 1.34(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 Au1 Br3 179.1(5) . . ?
N1 Au1 Br4 89.1(4) . . ?
Br3 Au1 Br4 90.58(8) . . ?
N1 Au1 Br2 89.5(4) . . ?
Br3 Au1 Br2 90.83(7) . . ?
Br4 Au1 Br2 178.21(8) . . ?
C1 N1 C5 122.3(16) . . ?
C1 N1 Au1 118.7(12) . . ?
C5 N1 Au1 118.9(12) . . ?
F1 C2 C3 122.5(19) . . ?
F1 C2 C1 116.4(17) . . ?
C3 C2 C1 121.1(19) . . ?
N1 C1 C2 117.5(17) . . ?
C4 C3 C2 118(2) . . ?
C3 C4 C5 120.4(18) . . ?
N1 C5 C4 120.4(19) . . ?

_refine_diff_density_max         1.406
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.191

####################################################################### 
# 
# 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_T1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2144969'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H4 Au Cl3 F N'
_chemical_formula_sum            'C5 H4 Au Cl3 F N O0'
_chemical_formula_weight         400.41
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.6793(11)
_cell_length_b                   8.2420(13)
_cell_length_c                   16.356(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.540(8)
_cell_angle_gamma                90
_cell_volume                     897.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.339
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    17.230
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7484
_exptl_transmission_factor_min   0.2573
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23205
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.090
_diffrn_reflns_theta_min         3.212
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4237
_reflns_number_total             6546
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         6.881
_refine_diff_density_min         -5.906
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0137(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48604(3) 0.92232(2) 0.24156(2) 0.02516(9) Uani 1 1 d . . . . .
Cl2 Cl 0.5186(3) 0.9945(2) 0.11026(11) 0.0417(4) Uani 1 1 d . . . . .
Cl3 Cl 0.2049(3) 0.7797(2) 0.20102(12) 0.0487(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7684(3) 1.0633(2) 0.28463(15) 0.0436(4) Uani 1 1 d . . . . .
N1 N 0.4507(7) 0.8548(5) 0.3593(3) 0.0280(9) Uani 1 1 d . . . . .
C5 C 0.2735(8) 0.8763(7) 0.3904(4) 0.0330(11) Uani 1 1 d . . . . .
H5 H 0.167939 0.925692 0.359238 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4007(12) 0.7553(8) 0.5173(5) 0.0394(13) Uani 1 1 d . . . . .
H3 H 0.382927 0.723481 0.570826 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5828(12) 0.7339(9) 0.4837(5) 0.0444(15) Uani 1 1 d . . . . .
H2 H 0.690062 0.685568 0.514277 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6040(10) 0.7853(8) 0.4039(5) 0.0379(13) Uani 1 1 d . . . . .
H1 H 0.726241 0.771140 0.381285 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2487(9) 0.8245(7) 0.4691(5) 0.0347(12) Uani 1 1 d . . . . .
F1 F 0.0688(7) 0.8472(6) 0.4976(4) 0.0539(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl2 2.2556(17) . ?
Au1 Cl3 2.2695(16) . ?
Au1 Cl1 2.2785(18) . ?
Au1 N1 2.035(5) . ?
N1 C5 1.337(7) . ?
N1 C1 1.339(8) . ?
C5 C4 1.379(10) . ?
C3 C2 1.386(11) . ?
C3 C4 1.361(10) . ?
C2 C1 1.390(10) . ?
C4 F1 1.336(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Au1 Cl3 89.91(7) . . ?
Cl2 Au1 Cl1 91.15(8) . . ?
Cl3 Au1 Cl1 178.92(8) . . ?
N1 Au1 Cl2 178.74(14) . . ?
N1 Au1 Cl3 88.83(14) . . ?
N1 Au1 Cl1 90.11(15) . . ?
C5 N1 Au1 119.7(4) . . ?
C5 N1 C1 120.7(6) . . ?
C1 N1 Au1 119.5(4) . . ?
N1 C5 C4 119.3(6) . . ?
C4 C3 C2 117.5(6) . . ?
C3 C2 C1 119.5(7) . . ?
N1 C1 C2 120.8(6) . . ?
C3 C4 C5 122.1(6) . . ?
F1 C4 C5 117.4(6) . . ?
F1 C4 C3 120.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_T1                  
;
PROBLEM: Check Calcd Resid. Dens.  0.55A   From Au1             5.61 eA-3  
RESPONSE: many shadow peaks around Au
;
_vrf_PLAT972_T1                  
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From Au1            -5.23 eA-3  
RESPONSE: many shadow peaks around Au
;
####################################################################### 
# 
# 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_T1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2144993'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C10 Cl3 N2 O, 12(H)'
_chemical_formula_sum            'C10 H12 Au Cl3 N2 O'
_chemical_formula_weight         479.53
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_vrf_PLAT029_T1                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.918 Why?  
RESPONSE: Low quality needle shaped crystals 
;

_cell_length_a                   7.4947(17)
_cell_length_b                   9.945(3)
_cell_length_c                   10.000(2)
_cell_angle_alpha                85.660(13)
_cell_angle_beta                 69.881(12)
_cell_angle_gamma                78.186(12)
_cell_volume                     685.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.307
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12301
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.477
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                4705
_reflns_number_total             7361
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.042) H6(0.041) H3(0.058) H9(0.052) H1(0.053) H7(0.051)
 H8(0.047) H2(0.07) H12A(0.114) H12B(0.114) H12C(0.114) H11(0.054) H13(0.042)
 H15A(0.084) H15B(0.084) H15C(0.084) H17A(0.046) H17B(0.046) H16A(0.05)
 H16B(0.05) H18A(0.08) H18B(0.08) H19A(0.063) H19B(0.063)
 Fixed X: H5(0.799533) H6(1.01349) H3(1.022437) H9(0.816979) H1(0.567797)
 H7(1.262173) H8(1.036876) H2(0.766114) H12A(1.494414) H12B(1.339488)
 H12C(1.370629) H11(1.028673) H13(0.765848) H15A(0.889265) H15B(0.738298)
 H15C(0.884935) H17A(0.272017) H17B(0.335154) H16A(0.525779) H16B(0.524506)
 H18A(0.812673) H18B(0.920687) H19A(1.093125) H19B(1.034646)
 Fixed Y: H5(0.411622) H6(0.660007) H3(0.038352) H9(1.031625) H1(0.107058)
 H7(0.972051) H8(1.124997) H2(-0.034273) H12A(0.208414) H12B(0.20508)
 H12C(0.346052) H11(0.405947) H13(0.683295) H15A(0.751885) H15B(0.856292)
 H15C(0.910022) H17A(0.900463) H17B(0.745634) H16A(0.890351) H16B(0.731288)
 H18A(0.284327) H18B(0.402411) H19A(0.244754) H19B(0.123303)
 Fixed Z: H5(0.58328) H6(0.836213) H3(0.432173) H9(1.024484) H1(0.791144)
 H7(0.661283) H8(0.834553) H2(0.61002) H12A(0.28473) H12B(0.436903)
 H12C(0.360101) H11(0.368648) H13(1.070035) H15A(1.260243) H15B(1.373571)
 H15C(1.236916) H17A(1.169158) H17B(1.208098) H16A(0.968284) H16B(0.980052)
 H18A(0.266942) H18B(0.185442) H19A(0.024065) H19B(0.131215)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.34177(4) 0.68038(3) 0.57722(4) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.674(2) 0.2730(19) 0.7095(19) 0.030(4) Uani 1 1 d . . . . .
Au2 Au 0.48121(5) 0.39857(4) 0.86571(4) 0.0369(3) Uani 1 1 d . . . . .
N2 N 1.155(3) 0.807(2) 0.740(2) 0.033(4) Uiso 1 1 d . . . . .
C4 C 0.925(4) 0.240(2) 0.482(3) 0.045(6) Uani 1 1 d . . . . .
C5 C 0.800(3) 0.318(2) 0.590(2) 0.035(5) Uani 1 1 d . . . . .
H5 H 0.799533 0.411622 0.583280 0.042 Uiso 1 1 calc R U . . .
C6 C 1.021(3) 0.752(2) 0.840(2) 0.034(5) Uani 1 1 d . . . . .
H6 H 1.013490 0.660007 0.836213 0.041 Uiso 1 1 calc R U . . .
C3 C 0.927(4) 0.101(3) 0.496(3) 0.049(7) Uani 1 1 d . . . . .
H3 H 1.022437 0.038352 0.432173 0.058 Uiso 1 1 calc R U . . .
C9 C 0.902(4) 0.976(3) 0.949(3) 0.044(6) Uiso 1 1 d . . . . .
H9 H 0.816979 1.031625 1.024484 0.052 Uiso 1 1 calc R U . . .
C1 C 0.660(4) 0.141(2) 0.715(3) 0.044(7) Uani 1 1 d . . . . .
H1 H 0.567797 0.107058 0.791144 0.053 Uiso 1 1 calc R U . . .
C7 C 1.165(3) 0.940(2) 0.735(3) 0.042(6) Uani 1 1 d . . . . .
H7 H 1.262173 0.972051 0.661283 0.051 Uiso 1 1 calc R U . . .
C10 C 0.892(3) 0.837(2) 0.949(2) 0.034(5) Uani 1 1 d . . . . .
C8 C 1.034(3) 1.032(2) 0.839(2) 0.039(6) Uani 1 1 d . . . . .
H8 H 1.036876 1.124997 0.834553 0.047 Uiso 1 1 calc R U . . .
C2 C 0.781(4) 0.057(2) 0.608(3) 0.058(8) Uani 1 1 d . . . . .
H2 H 0.766114 -0.034273 0.610020 0.070 Uiso 1 1 calc R U . . .
C12 C 1.369(3) 0.252(2) 0.347(2) 0.076(7) Uani 1 1 d . . . . .
H12A H 1.494414 0.208414 0.284730 0.114 Uiso 1 1 calc R U . . .
H12B H 1.339488 0.205080 0.436903 0.114 Uiso 1 1 calc R U . . .
H12C H 1.370629 0.346052 0.360101 0.114 Uiso 1 1 calc R U . . .
C11 C 1.031(2) 0.3111(18) 0.3466(16) 0.045(4) Uani 1 1 d . . . . .
H11 H 1.028673 0.405947 0.368648 0.054 Uiso 1 1 calc R U . . .
C13 C 0.726(2) 0.7824(16) 1.0588(15) 0.035(4) Uani 1 1 d . . . . .
H13 H 0.765848 0.683295 1.070035 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2663(10) 0.5385(7) 1.0414(8) 0.054(2) Uani 1 1 d . . . . .
Cl2 Cl 1.5522(10) 0.5468(7) 0.3953(8) 0.050(2) Uani 1 1 d . . . . .
Cl3 Cl 1.5857(9) 0.7007(7) 0.6609(6) 0.0428(16) Uani 1 1 d . . . . .
Cl4 Cl 1.0896(10) 0.6594(8) 0.5105(9) 0.0537(19) Uani 1 1 d . . . . .
Cl6 Cl 0.2483(10) 0.3850(7) 0.7799(8) 0.066(2) Uani 1 1 d . . . . .
Cl5 Cl 0.7279(11) 0.4102(9) 0.9461(9) 0.063(2) Uani 1 1 d . . . . .
O1 O 1.428(2) 0.1475(18) 0.0687(19) 0.058(5) Uani 1 1 d . . . . .
O2 O 0.395(3) 0.9212(19) 1.3903(19) 0.058(5) Uani 1 1 d . . . . .
N3 N 0.6689(16) 0.8491(11) 1.1985(12) 0.033(3) Uani 1 1 d . . . . .
C15 C 0.807(2) 0.841(2) 1.2738(16) 0.056(5) Uani 1 1 d . . . . .
H15A H 0.889265 0.751885 1.260243 0.084 Uiso 1 1 calc R U . . .
H15B H 0.738298 0.856292 1.373571 0.084 Uiso 1 1 calc R U . . .
H15C H 0.884935 0.910022 1.236916 0.084 Uiso 1 1 calc R U . . .
C17 C 0.381(2) 0.8303(16) 1.1733(13) 0.038(4) Uani 1 1 d . . . . .
H17A H 0.272017 0.900463 1.169158 0.046 Uiso 1 1 calc R U . . .
H17B H 0.335154 0.745634 1.208098 0.046 Uiso 1 1 calc R U . . .
C16 C 0.535(2) 0.8092(18) 1.0275(15) 0.042(4) Uani 1 1 d . . . . .
H16A H 0.525779 0.890351 0.968284 0.050 Uiso 1 1 calc R U . . .
H16B H 0.524506 0.731288 0.980052 0.050 Uiso 1 1 calc R U . . .
C18 C 0.938(2) 0.3117(17) 0.2277(15) 0.066(5) Uani 1 1 d . . . . .
H18A H 0.812673 0.284327 0.266942 0.080 Uiso 1 1 calc R U . . .
H18B H 0.920687 0.402411 0.185442 0.080 Uiso 1 1 calc R U . . .
C19 C 1.077(2) 0.211(2) 0.1201(18) 0.053(5) Uani 1 1 d . . . . .
H19A H 1.093125 0.244754 0.024065 0.063 Uiso 1 1 calc R U . . .
H19B H 1.034646 0.123303 0.131215 0.063 Uiso 1 1 calc R U . . .
N4 N 1.2233(17) 0.2451(12) 0.2826(14) 0.049(4) Uani 1 1 d . . . . .
C20 C 1.263(2) 0.1965(14) 0.1530(19) 0.048(4) Uani 1 1 d . . . . .
C22 C 0.4736(19) 0.8740(14) 1.2678(15) 0.034(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N2 2.055(18) . ?
Au1 Cl2 2.258(6) . ?
Au1 Cl3 2.305(6) . ?
Au1 Cl4 2.261(7) . ?
N1 Au2 2.022(15) . ?
N1 C5 1.35(3) . ?
N1 C1 1.34(3) . ?
Au2 Cl1 2.263(7) . ?
Au2 Cl6 2.224(8) . ?
Au2 Cl5 2.281(8) . ?
N2 C6 1.32(3) . ?
N2 C7 1.34(3) . ?
C4 C5 1.34(3) . ?
C4 C3 1.38(3) . ?
C4 C11 1.52(3) . ?
C6 C10 1.39(3) . ?
C3 C2 1.39(3) . ?
C9 C10 1.40(3) . ?
C9 C8 1.37(3) . ?
C1 C2 1.35(3) . ?
C7 C8 1.40(3) . ?
C10 C13 1.52(2) . ?
C12 N4 1.46(2) . ?
C11 C18 1.57(2) . ?
C11 N4 1.398(19) . ?
C13 N3 1.479(17) . ?
C13 C16 1.53(2) . ?
O1 C20 1.26(2) . ?
O2 C22 1.24(2) . ?
N3 C15 1.46(2) . ?
N3 C22 1.365(16) . ?
C17 C16 1.515(17) . ?
C17 C22 1.48(2) . ?
C18 C19 1.490(17) . ?
C19 C20 1.52(2) . ?
N4 C20 1.33(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
N2 Au1 Cl2 178.2(6) . . ?
N2 Au1 Cl3 87.7(6) . . ?
N2 Au1 Cl4 89.4(6) . . ?
Cl2 Au1 Cl3 91.6(2) . . ?
Cl2 Au1 Cl4 91.4(3) . . ?
Cl4 Au1 Cl3 176.2(3) . . ?
C5 N1 Au2 123.7(15) . . ?
C1 N1 Au2 118.3(14) . . ?
C1 N1 C5 117.4(17) . . ?
N1 Au2 Cl1 179.7(7) . . ?
N1 Au2 Cl6 89.9(6) . . ?
N1 Au2 Cl5 88.2(6) . . ?
Cl1 Au2 Cl5 91.6(3) . . ?
Cl6 Au2 Cl1 90.3(3) . . ?
Cl6 Au2 Cl5 178.0(3) . . ?
C6 N2 Au1 116.6(15) . . ?
C6 N2 C7 124.0(19) . . ?
C7 N2 Au1 119.2(15) . . ?
C5 C4 C3 116(2) . . ?
C5 C4 C11 118(2) . . ?
C3 C4 C11 125(2) . . ?
C4 C5 N1 126(2) . . ?
N2 C6 C10 117(2) . . ?
C4 C3 C2 118(2) . . ?
C8 C9 C10 121(2) . . ?
N1 C1 C2 119(2) . . ?
N2 C7 C8 121(2) . . ?
C6 C10 C9 120.4(19) . . ?
C6 C10 C13 119.1(17) . . ?
C9 C10 C13 120.1(19) . . ?
C9 C8 C7 116(2) . . ?
C1 C2 C3 122(2) . . ?
C4 C11 C18 111.7(15) . . ?
N4 C11 C4 113.3(16) . . ?
N4 C11 C18 104.0(12) . . ?
C10 C13 C16 115.9(14) . . ?
N3 C13 C10 111.3(13) . . ?
N3 C13 C16 102.7(11) . . ?
C15 N3 C13 121.2(11) . . ?
C22 N3 C13 113.1(12) . . ?
C22 N3 C15 122.1(12) . . ?
C22 C17 C16 106.2(14) . . ?
C17 C16 C13 104.0(14) . . ?
C19 C18 C11 105.0(14) . . ?
C18 C19 C20 103.2(14) . . ?
C11 N4 C12 120.5(13) . . ?
C20 N4 C12 124.1(14) . . ?
C20 N4 C11 114.6(15) . . ?
O1 C20 C19 124.3(18) . . ?
O1 C20 N4 126.3(19) . . ?
N4 C20 C19 109.5(13) . . ?
O2 C22 N3 124.0(17) . . ?
O2 C22 C17 128.2(16) . . ?
N3 C22 C17 107.8(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_T1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2144991'
loop_
_audit_author_name
_audit_author_address
'Miriam Calabrese'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Br3 C10 N2 O, 11(H), O'
_chemical_formula_sum            'C10 H11 Au Br3 N2 O2'
_chemical_formula_weight         627.90
_chemical_absolute_configuration S
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.3049(4)
_cell_length_b                   7.9398(4)
_cell_length_c                   14.1403(8)
_cell_angle_alpha                91.892(2)
_cell_angle_beta                 101.920(3)
_cell_angle_gamma                99.075(2)
_cell_volume                     790.57(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.880
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7467
_exptl_transmission_factor_min   0.4050
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17402
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.771
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.785
_reflns_Friedel_fraction_max     0.483
_reflns_number_gt                6650
_reflns_number_total             8282
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0051P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0455
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.039) H6(0.043) H3(0.055) H1(0.041) H8(0.065) H2(0.046)
 H7(0.053) H9(0.049) H11(0.045) H15A(0.118) H15B(0.118) H15C(0.118) H16(0.05)
 H12A(0.07) H12B(0.07) H13(0.084) H18(0.125) H20A(0.152) H20B(0.152)
 H20C(0.152) H17A(0.084) H17B(0.084)
 Fixed X: H5(0.212974) H6(0.345809) H3(0.107787) H1(-0.093779) H8(0.672118)
 H2(-0.07088) H7(0.716458) H9(0.477135) H11(0.327781) H15A(0.59745)
 H15B(0.685016) H15C(0.5413) H16(0.230545) H12A(0.03152) H12B(0.081695)
 H13(0.223017) H18(-0.095362) H20A(0.499829) H20B(0.590465) H20C(0.583072)
 H17A(-0.024243) H17B(0.083216)
 Fixed Y: H5(0.257219) H6(0.028977) H3(0.332428) H1(0.601429) H8(-0.214345)
 H2(0.531591) H7(-0.264496) H9(-0.02176) H11(0.077016) H15A(0.318809)
 H15B(0.261471) H15C(0.390378) H16(0.205735) H12A(0.006215) H12B(-0.115114)
 H13(-0.229413) H18(0.185829) H20A(0.49007) H20B(0.366114) H20C(0.337345)
 H17A(0.042083) H17B(-0.049495)
 Fixed Z: H5(0.345427) H6(0.148628) H3(0.609229) H1(0.392292) H8(-0.045831)
 H2(0.550926) H7(0.11574) H9(-0.107967) H11(0.459782) H15A(0.549967)
 H15B(0.652149) H15C(0.642714) H16(0.032405) H12A(0.56078) H12B(0.48286)
 H13(0.634473) H18(-0.203029) H20A(-0.043704) H20B(-0.101758) H20C(0.006632)
 H17A(-0.045331) H17B(-0.112368)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.56320(3) -0.18389(3) 0.29024(2) 0.03342(13) Uani 1 1 d . . . . .
Au1 Au 0.03478(3) 0.49710(3) 0.21286(2) 0.03149(12) Uani 1 1 d . . . . .
Br1 Br 0.0844(2) 0.79986(19) 0.26242(12) 0.0415(4) Uani 1 1 d . . . . .
Br6 Br 0.6211(2) 0.11797(19) 0.33917(12) 0.0488(4) Uani 1 1 d . . . . .
Br4 Br 0.5215(2) -0.48710(19) 0.24207(13) 0.0482(5) Uani 1 1 d . . . . .
Br3 Br -0.0419(2) 0.19898(19) 0.15821(12) 0.0483(4) Uani 1 1 d . . . . .
Br5 Br 0.5919(2) -0.2491(3) 0.45643(13) 0.0577(5) Uani 1 1 d . . . . .
Br2 Br 0.0239(2) 0.5694(2) 0.04831(12) 0.0508(4) Uani 1 1 d . . . . .
N2 N 0.5355(13) -0.1245(12) 0.1467(7) 0.030(2) Uani 1 1 d . . . . .
N1 N 0.0593(13) 0.4356(12) 0.3555(8) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.1563(14) 0.3130(14) 0.3876(8) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.212974 0.257219 0.345427 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4145(14) -0.0171(13) 0.1087(9) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.345809 0.028977 0.148628 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0920(16) 0.3561(17) 0.5443(9) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.107787 0.332428 0.609229 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1750(14) 0.2663(14) 0.4823(9) 0.035(2) Uani 1 1 d . . . . .
C1 C -0.0249(15) 0.5168(14) 0.4154(8) 0.034(3) Uani 1 1 d . . . . .
H1 H -0.093779 0.601429 0.392292 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6086(18) -0.1609(16) -0.0061(10) 0.054(4) Uani 1 1 d . . . . .
H8 H 0.672118 -0.214345 -0.045831 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0103(15) 0.4762(14) 0.5105(8) 0.038(3) Uani 1 1 d . . . . .
H2 H -0.070880 0.531591 0.550926 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3902(14) 0.0252(14) 0.0153(8) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.6319(16) -0.1933(15) 0.0900(10) 0.044(3) Uani 1 1 d . . . . .
H7 H 0.716458 -0.264496 0.115740 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4898(17) -0.0480(14) -0.0436(10) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.477135 -0.021760 -0.107967 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2719(11) 0.1153(11) 0.5123(6) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.327781 0.077016 0.459782 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4192(17) 0.0231(16) 0.6630(8) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.4175(9) 0.1508(8) 0.6014(5) 0.0449(15) Uani 1 1 d . . . . .
C15 C 0.5734(17) 0.2923(16) 0.6125(11) 0.079(4) Uani 1 1 d . . . . .
H15A H 0.597450 0.318809 0.549967 0.118 Uiso 1 1 calc R U . . .
H15B H 0.685016 0.261471 0.652149 0.118 Uiso 1 1 calc R U . . .
H15C H 0.541300 0.390378 0.642714 0.118 Uiso 1 1 calc R U . . .
O1 O 0.5389(10) 0.0171(8) 0.7343(4) 0.0740(18) Uani 1 1 d . . . . .
C16 C 0.2556(11) 0.1420(11) -0.0228(7) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.230545 0.205735 0.032405 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1347(16) -0.0349(12) 0.5387(8) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.031520 0.006215 0.560780 0.070 Uiso 1 1 calc R U . . .
H12B H 0.081695 -0.115114 0.482860 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2483(13) -0.1177(11) 0.6168(7) 0.070(3) Uani 1 1 d . . . . .
H13 H 0.223017 -0.229413 0.634473 0.084 Uiso 1 1 calc R U . . .
N4 N 0.3310(10) 0.2635(8) -0.0847(5) 0.0492(16) Uani 1 1 d . . . . .
C18 C 0.0213(16) 0.1829(17) -0.1622(8) 0.104(4) Uani 1 1 d . . . . .
H18 H -0.095362 0.185829 -0.203029 0.125 Uiso 1 1 calc R U . . .
O2 O 0.2330(13) 0.4080(10) -0.2154(5) 0.104(3) Uani 1 1 d . . . . .
C20 C 0.517(2) 0.3738(16) -0.0531(12) 0.101(5) Uani 1 1 d . . . . .
H20A H 0.499829 0.490070 -0.043704 0.152 Uiso 1 1 calc R U . . .
H20B H 0.590465 0.366114 -0.101758 0.152 Uiso 1 1 calc R U . . .
H20C H 0.583072 0.337345 0.006632 0.152 Uiso 1 1 calc R U . . .
C19 C 0.211(2) 0.299(2) -0.1563(12) 0.083(5) Uani 1 1 d . . . . .
C17 C 0.0723(15) 0.0601(16) -0.0836(9) 0.070(3) Uani 1 1 d . . . . .
H17A H -0.024243 0.042083 -0.045331 0.084 Uiso 1 1 calc R U . . .
H17B H 0.083216 -0.049495 -0.112368 0.084 Uiso 1 1 calc R U . . .
O3 O 0.5896(14) 0.6692(12) 0.7676(7) 0.115(3) Uiso 1 1 d . . . . .
O4 O 0.9235(19) 0.6399(18) 0.7377(11) 0.207(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 Br6 2.4190(16) . ?
Au2 Br4 2.4346(16) . ?
Au2 Br5 2.3969(18) . ?
Au2 N2 2.075(10) . ?
Au1 Br1 2.4310(16) . ?
Au1 Br3 2.4075(16) . ?
Au1 Br2 2.4034(16) . ?
Au1 N1 2.069(11) . ?
N2 C6 1.368(13) . ?
N2 C7 1.328(15) . ?
N1 C5 1.330(14) . ?
N1 C1 1.347(13) . ?
C5 C4 1.388(16) . ?
C6 C10 1.356(16) . ?
C3 C4 1.400(16) . ?
C3 C2 1.343(16) . ?
C4 C11 1.515(13) . ?
C1 C2 1.380(16) . ?
C8 C7 1.371(18) . ?
C8 C9 1.387(17) . ?
C10 C9 1.383(15) . ?
C10 C16 1.490(13) . ?
C11 N3 1.458(10) . ?
C11 C12 1.540(11) . ?
C14 N3 1.357(12) . ?
C14 O1 1.198(12) . ?
C14 C13 1.553(14) . ?
N3 C15 1.448(11) . ?
C16 N4 1.445(10) . ?
C16 C17 1.473(12) . ?
C12 C13 1.478(13) . ?
N4 C20 1.472(14) . ?
N4 C19 1.265(16) . ?
C18 C19 1.527(18) . ?
C18 C17 1.529(15) . ?
O2 C19 1.236(15) . ?

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
Br6 Au2 Br4 177.21(6) . . ?
Br5 Au2 Br6 89.80(7) . . ?
Br5 Au2 Br4 90.11(7) . . ?
N2 Au2 Br6 89.5(3) . . ?
N2 Au2 Br4 90.6(3) . . ?
N2 Au2 Br5 179.0(3) . . ?
Br3 Au1 Br1 175.18(6) . . ?
Br2 Au1 Br1 89.26(6) . . ?
Br2 Au1 Br3 89.45(6) . . ?
N1 Au1 Br1 90.7(3) . . ?
N1 Au1 Br3 90.8(3) . . ?
N1 Au1 Br2 177.0(3) . . ?
C6 N2 Au2 120.4(8) . . ?
C7 N2 Au2 120.4(8) . . ?
C7 N2 C6 119.1(11) . . ?
C5 N1 Au1 119.6(8) . . ?
C5 N1 C1 119.9(10) . . ?
C1 N1 Au1 120.4(8) . . ?
N1 C5 C4 121.6(10) . . ?
C10 C6 N2 122.8(11) . . ?
C2 C3 C4 120.3(11) . . ?
C5 C4 C3 117.6(10) . . ?
C5 C4 C11 119.3(10) . . ?
C3 C4 C11 123.1(10) . . ?
N1 C1 C2 121.0(10) . . ?
C7 C8 C9 119.6(12) . . ?
C3 C2 C1 119.5(11) . . ?
C6 C10 C9 117.8(10) . . ?
C6 C10 C16 120.7(10) . . ?
C9 C10 C16 121.5(10) . . ?
N2 C7 C8 121.0(11) . . ?
C10 C9 C8 119.6(12) . . ?
C4 C11 C12 112.3(8) . . ?
N3 C11 C4 113.7(8) . . ?
N3 C11 C12 101.9(7) . . ?
N3 C14 C13 106.2(8) . . ?
O1 C14 N3 125.9(11) . . ?
O1 C14 C13 127.7(10) . . ?
C14 N3 C11 114.9(8) . . ?
C14 N3 C15 122.0(9) . . ?
C15 N3 C11 121.6(7) . . ?
N4 C16 C10 112.4(7) . . ?
N4 C16 C17 103.2(8) . . ?
C17 C16 C10 116.0(9) . . ?
C13 C12 C11 106.1(8) . . ?
C12 C13 C14 104.7(7) . . ?
C16 N4 C20 122.0(8) . . ?
C19 N4 C16 115.4(10) . . ?
C19 N4 C20 120.4(10) . . ?
C19 C18 C17 102.1(9) . . ?
N4 C19 C18 109.2(12) . . ?
O2 C19 N4 129.0(15) . . ?
O2 C19 C18 121.8(14) . . ?
C16 C17 C18 105.9(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT306_T1                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: disordered solvent water
;
_vrf_PLAT430_T1                  
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.60 Ang.  
RESPONSE: disordered solvent water
;
_vrf_PLAT915_T1                  
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         48 %     
RESPONSE: The Flack value is close to zero [0.043]
;
