# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_200721_PhPtDAP
_database_code_depnum_ccdc_archive 'CCDC 2014575'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cl N3'
_chemical_formula_iupac          ?
_chemical_formula_weight         307.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.8431(6)
_cell_length_b                   23.827(2)
_cell_length_c                   8.7706(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.206(9)
_cell_angle_gamma                90
_cell_volume                     1494.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    135
_cell_measurement_theta_min      4.1645
_cell_measurement_theta_max      24.9329
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640

_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            10305
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             2928
_reflns_number_gt                2558
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2151
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_number_reflns         2928
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+6.8961P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1953(7) 0.0745(2) 0.7994(6) 0.0400(12) Uani d . . . 1.0 . .
C C2 0.3817(8) 0.0869(3) 0.9253(7) 0.0539(16) Uani d . . . 1.0 . .
H H1 0.413325 0.113682 1.01283 0.065 Uiso calc U . R 1.0 . .
C C3 0.4993(8) 0.0533(3) 0.8938(7) 0.0573(17) Uani d . . . 1.0 . .
H H2 0.631287 0.051896 0.953709 0.069 Uiso calc U . R 1.0 . .
C C4 0.3875(7) 0.0192(3) 0.7507(7) 0.0452(13) Uani d . . . 1.0 . .
N N1 0.4680(6) -0.0200(2) 0.6910(6) 0.0496(12) Uani d . . . 1.0 . .
C C5 -0.3723(7) 0.0514(2) 0.4400(6) 0.0407(12) Uani d . . . 1.0 . .
C C6 -0.4540(8) 0.0942(2) 0.5057(7) 0.0475(14) Uani d . . . 1.0 . .
H H3 -0.582426 0.104407 0.461024 0.057 Uiso calc U . R 1.0 . .
C C7 -0.3184(7) 0.1172(2) 0.6402(7) 0.0414(12) Uani d . . . 1.0 . .
H H4 -0.334164 0.146318 0.707215 0.05 Uiso calc U . R 1.0 . .
C C8 -0.1447(7) 0.0901(2) 0.6659(6) 0.0361(11) Uani d . . . 1.0 . .
C C9 0.0325(7) 0.1012(2) 0.7897(6) 0.0401(12) Uani d . . . 1.0 . .
N N2 0.2025(6) 0.03263(19) 0.6930(5) 0.0390(10) Uani d . . . 1.0 . .
C C16 0.0668(9) 0.2204(3) 0.7217(7) 0.0615(17) Uani d . . . 1.0 . .
H H8 0.057472 0.187553 0.651418 0.092 Uiso calc U . R 1.0 . .
H H9 -0.038269 0.245754 0.663178 0.092 Uiso calc U . R 1.0 . .
H H10 0.184632 0.240038 0.745013 0.092 Uiso calc U . R 1.0 . .
Cl Cl1 0.0851(7) 0.30621(19) 0.9703(6) 0.0506(15) Uani d . P . 0.307(4) A 1
Cl Cl2 0.0538(3) 0.15156(10) 1.3720(3) 0.0564(7) Uani d . P . 0.693(4) A 2
N N3 -0.1851(5) 0.05092(18) 0.5402(5) 0.0381(10) Uani d . . . 1.0 . .
H H5 -0.102558 0.028824 0.526487 0.046 Uiso calc U . R 1.0 . .
C C10 0.0475(7) 0.1450(2) 0.9177(6) 0.0388(12) Uani d . . . 1.0 . .
C C11 0.0613(8) 0.2016(2) 0.8841(7) 0.0458(13) Uani d . . . 1.0 . .
C C12 0.0724(7) 0.2411(2) 1.0053(7) 0.0447(13) Uani d . . . 1.0 . .
H H6 0.082234 0.279661 0.982829 0.054 Uiso calc U P R 0.693(4) A 2
C C13 0.0698(7) 0.2264(2) 1.1566(7) 0.0444(13) Uani d . . . 1.0 . .
C C14 0.0590(7) 0.1695(3) 1.1870(7) 0.0455(13) Uani d . . . 1.0 . .
H H7 0.059338 0.158357 1.291126 0.055 Uiso calc U P R 0.307(4) A 1
C C15 0.0475(7) 0.1280(2) 1.0707(7) 0.0393(12) Uani d . . . 1.0 . .
C C17 0.0825(8) 0.2713(3) 1.2843(8) 0.0573(16) Uani d . . . 1.0 . .
H H11 0.078644 0.253478 1.383589 0.086 Uiso calc U . R 1.0 . .
H H12 0.199944 0.292009 1.316045 0.086 Uiso calc U . R 1.0 . .
H H13 -0.023089 0.297221 1.235444 0.086 Uiso calc U . R 1.0 . .
C C18 0.0383(8) 0.0671(2) 1.1102(7) 0.0465(13) Uani d . . . 1.0 . .
H H14 0.0398 0.063512 1.222079 0.07 Uiso calc U . R 1.0 . .
H H15 -0.077106 0.050652 1.027619 0.07 Uiso calc U . R 1.0 . .
H H16 0.146311 0.047351 1.106798 0.07 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.383(6) ?
C1 C9 . 1.398(7) ?
C1 C2 . 1.456(7) ?
C2 C3 . 1.334(8) ?
C3 C4 . 1.449(8) ?
C4 N1 . 1.347(7) ?
C4 N2 . 1.365(6) ?
N1 C5 3_556 1.319(7) ?
C5 N3 . 1.367(6) ?
C5 C6 . 1.444(7) ?
C6 C7 . 1.339(7) ?
C7 C8 . 1.439(7) ?
C8 N3 . 1.380(6) ?
C8 C9 . 1.393(7) ?
C9 C10 . 1.501(7) ?
C16 C11 . 1.510(8) ?
Cl1 C12 . 1.593(7) ?
Cl2 C14 . 1.695(6) ?
C10 C11 . 1.396(8) ?
C10 C15 . 1.401(7) ?
C11 C12 . 1.394(8) ?
C12 C13 . 1.381(8) ?
C13 C14 . 1.391(8) ?
C13 C17 . 1.523(7) ?
C14 C15 . 1.395(7) ?
C15 C18 . 1.501(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 C9 . . 125.2(5) ?
N2 C1 C2 . . 110.6(5) ?
C9 C1 C2 . . 124.2(5) ?
C3 C2 C1 . . 106.6(5) ?
C2 C3 C4 . . 106.9(5) ?
N1 C4 N2 . . 127.9(5) ?
N1 C4 C3 . . 120.7(5) ?
N2 C4 C3 . . 111.3(5) ?
C5 N1 C4 3_556 . 122.8(5) ?
N1 C5 N3 3_556 . 129.2(5) ?
N1 C5 C6 3_556 . 124.2(5) ?
N3 C5 C6 . . 106.6(4) ?
C7 C6 C5 . . 108.5(5) ?
C6 C7 C8 . . 108.3(5) ?
N3 C8 C9 . . 125.4(4) ?
N3 C8 C7 . . 106.6(4) ?
C9 C8 C7 . . 127.9(5) ?
C8 C9 C1 . . 123.7(5) ?
C8 C9 C10 . . 117.5(4) ?
C1 C9 C10 . . 118.8(5) ?
C4 N2 C1 . . 104.5(4) ?
C5 N3 C8 . . 110.0(4) ?
C11 C10 C15 . . 120.8(5) ?
C11 C10 C9 . . 120.2(5) ?
C15 C10 C9 . . 119.1(5) ?
C12 C11 C10 . . 118.5(5) ?
C12 C11 C16 . . 120.2(5) ?
C10 C11 C16 . . 121.4(5) ?
C13 C12 C11 . . 122.7(5) ?
C13 C12 Cl1 . . 117.3(5) ?
C11 C12 Cl1 . . 119.9(5) ?
C12 C13 C14 . . 117.3(5) ?
C12 C13 C17 . . 120.4(5) ?
C14 C13 C17 . . 122.3(5) ?
C13 C14 C15 . . 122.7(5) ?
C13 C14 Cl2 . . 117.1(4) ?
C15 C14 Cl2 . . 120.1(5) ?
C10 C15 C14 . . 118.1(5) ?
C10 C15 C18 . . 121.2(5) ?
C14 C15 C18 . . 120.7(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C1 C2 C3 . . . . 0.6(7) ?
C9 C1 C2 C3 . . . . -179.9(6) ?
C1 C2 C3 C4 . . . . -1.0(7) ?
C2 C3 C4 N1 . . . . -178.7(6) ?
C2 C3 C4 N2 . . . . 1.1(8) ?
N2 C4 N1 C5 . . . 3_556 1.2(10) ?
C3 C4 N1 C5 . . . 3_556 -179.1(6) ?
N1 C5 C6 C7 3_556 . . . 178.9(6) ?
N3 C5 C6 C7 . . . . -0.6(7) ?
C5 C6 C7 C8 . . . . 0.1(7) ?
C6 C7 C8 N3 . . . . 0.4(6) ?
C6 C7 C8 C9 . . . . 179.0(6) ?
N3 C8 C9 C1 . . . . 1.8(9) ?
C7 C8 C9 C1 . . . . -176.6(5) ?
N3 C8 C9 C10 . . . . -179.0(5) ?
C7 C8 C9 C10 . . . . 2.6(8) ?
N2 C1 C9 C8 . . . . -2.4(9) ?
C2 C1 C9 C8 . . . . 178.2(6) ?
N2 C1 C9 C10 . . . . 178.4(5) ?
C2 C1 C9 C10 . . . . -1.0(8) ?
N1 C4 N2 C1 . . . . 179.0(6) ?
C3 C4 N2 C1 . . . . -0.7(7) ?
C9 C1 N2 C4 . . . . -179.4(5) ?
C2 C1 N2 C4 . . . . 0.1(6) ?
N1 C5 N3 C8 3_556 . . . -178.5(6) ?
C6 C5 N3 C8 . . . . 0.8(6) ?
C9 C8 N3 C5 . . . . -179.5(5) ?
C7 C8 N3 C5 . . . . -0.8(6) ?
C8 C9 C10 C11 . . . . -84.4(6) ?
C1 C9 C10 C11 . . . . 94.8(6) ?
C8 C9 C10 C15 . . . . 95.6(6) ?
C1 C9 C10 C15 . . . . -85.1(6) ?
C15 C10 C11 C12 . . . . -0.9(8) ?
C9 C10 C11 C12 . . . . 179.1(5) ?
C15 C10 C11 C16 . . . . 178.3(5) ?
C9 C10 C11 C16 . . . . -1.7(8) ?
C10 C11 C12 C13 . . . . -0.2(8) ?
C16 C11 C12 C13 . . . . -179.4(5) ?
C10 C11 C12 Cl1 . . . . -179.0(5) ?
C16 C11 C12 Cl1 . . . . 1.7(8) ?
C11 C12 C13 C14 . . . . 1.2(8) ?
Cl1 C12 C13 C14 . . . . -179.9(5) ?
C11 C12 C13 C17 . . . . 180.0(5) ?
Cl1 C12 C13 C17 . . . . -1.1(7) ?
C12 C13 C14 C15 . . . . -1.2(8) ?
C17 C13 C14 C15 . . . . -179.9(5) ?
C12 C13 C14 Cl2 . . . . -179.4(4) ?
C17 C13 C14 Cl2 . . . . 1.8(7) ?
C11 C10 C15 C14 . . . . 0.9(7) ?
C9 C10 C15 C14 . . . . -179.1(5) ?
C11 C10 C15 C18 . . . . -178.2(5) ?
C9 C10 C15 C18 . . . . 1.8(7) ?
C13 C14 C15 C10 . . . . 0.1(8) ?
Cl2 C14 C15 C10 . . . . 178.4(4) ?
C13 C14 C15 C18 . . . . 179.3(5) ?
Cl2 C14 C15 C18 . . . . -2.5(7) ?

####################################################################### 
# 
# 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_KM200908
_database_code_depnum_ccdc_archive 'CCDC 2031076'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2020-10-08 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         '0.5(C36 H32 Au Cl3 N6), 0.5(C H Cl3)'
_chemical_formula_sum            'C18.5 H16.5 Au0.5 Cl3 N3'
_chemical_formula_weight         485.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   26.5741(6)
_cell_length_b                   11.7909(2)
_cell_length_c                   12.2513(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.465(2)
_cell_angle_gamma                90
_cell_volume                     3838.60(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8155
_cell_measurement_theta_min      2.2690
_cell_measurement_theta_max      30.9910

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.286
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.63532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            13925
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3731
_reflns_number_gt                3325
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0900P)²+45.2537P] 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         3731
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.7997(4) 0.0319(7) 0.5766(8) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.7903(4) -0.0602(8) 0.6507(8) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.811017 -0.125357 0.659176 0.082 Uiso 1 1 calc R U . . .
C3 C 0.7490(4) -0.0403(7) 0.7045(8) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.734957 -0.088001 0.758725 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7286(4) 0.0658(8) 0.6680(7) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.7597(3) 0.1077(6) 0.5899(6) 0.0620(18) Uani 1 1 d . . . . .
H17 H 0.755418 0.171601 0.553983 0.074 Uiso 1 1 calc R U . . .
N2 N 0.6862(3) 0.1152(6) 0.7029(6) 0.0632(19) Uani 1 1 d . . . . .
C5 C 0.6672(4) 0.2136(7) 0.6651(7) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.6218(4) 0.2617(7) 0.7034(8) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.600784 0.231594 0.758712 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6140(3) 0.3570(7) 0.6473(8) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.586475 0.407771 0.654838 0.075 Uiso 1 1 calc R U . . .
C8 C 0.6557(3) 0.3680(7) 0.5723(7) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.6877(3) 0.2786(5) 0.5848(6) 0.0592(17) Uani 1 1 d . . . . .
C9 C 0.6605(3) 0.4574(7) 0.4946(8) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.6198(4) 0.5456(7) 0.4909(8) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.5781(3) 0.5281(8) 0.4224(8) 0.065(2) Uani 1 1 d . . . . .
C12 C 0.5411(4) 0.6138(9) 0.4210(10) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.511825 0.602410 0.377331 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5451(4) 0.7117(10) 0.4788(10) 0.078(3) Uani 1 1 d . . . . .
C14 C 0.5870(4) 0.7252(9) 0.5428(10) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.590232 0.793234 0.583785 0.101 Uiso 1 1 calc R U . . .
C15 C 0.6254(4) 0.6449(8) 0.5516(10) 0.077(3) Uani 1 1 d . . . . .
C16 C 0.5710(4) 0.4202(10) 0.3588(10) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.539771 0.424612 0.316099 0.121 Uiso 1 1 calc R U . . .
H8 H 0.599523 0.409637 0.309512 0.121 Uiso 1 1 calc R U . . .
H9 H 0.569254 0.355967 0.409402 0.121 Uiso 1 1 calc R U . . .
C17 C 0.5043(4) 0.8033(11) 0.4723(13) 0.111(5) Uani 1 1 d . . . . .
H10 H 0.513740 0.867231 0.519332 0.167 Uiso 1 1 calc R U . . .
H11 H 0.500768 0.829638 0.396783 0.167 Uiso 1 1 calc R U . . .
H12 H 0.472184 0.771643 0.496797 0.167 Uiso 1 1 calc R U . . .
C18 C 0.6720(5) 0.6662(9) 0.6225(11) 0.101(4) Uani 1 1 d . . . . .
H13 H 0.668994 0.740058 0.658503 0.151 Uiso 1 1 calc R U . . .
H14 H 0.674868 0.606471 0.677870 0.151 Uiso 1 1 calc R U . . .
H15 H 0.702060 0.665663 0.576669 0.151 Uiso 1 1 calc R U . . .
Au1 Au 0.64435(2) 0.03226(4) 0.83713(5) 0.0466(2) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.5807(2) -0.0305(5) 0.7291(5) 0.0858(18) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.70635(18) 0.1031(4) 0.9462(4) 0.0677(11) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.60925(18) -0.0498(5) 0.9819(5) 0.0697(14) Uani 0.5 1 d . . P A 1
C19 C 0.6177(8) -0.0365(16) 0.8418(19) 0.076(6) Uani 0.5 1 d . . P B 2
H18 H 0.640544 0.004423 0.790547 0.092 Uiso 0.5 1 calc R U P B 2
Cl4 Cl 0.6424(3) -0.1667(7) 0.8553(9) 0.153(4) Uani 0.5 1 d . . P B 2
Cl5 Cl 0.6229(11) 0.031(2) 0.9584(13) 0.351(17) Uani 0.5 1 d . . P B 2
Cl6 Cl 0.5579(3) -0.0314(8) 0.7801(8) 0.121(3) Uani 0.5 1 d . . P B 2


_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 C9 1.383(13) 7_656 ?
C1 N1 1.398(11) . ?
C1 C2 1.438(13) . ?
C2 C3 1.306(14) . ?
C3 C4 1.434(12) . ?
C4 N2 1.340(12) . ?
C4 N1 1.363(12) . ?
N2 C5 1.346(11) . ?
N2 Au1 2.220(7) . ?
C5 N3 1.363(11) . ?
C5 C6 1.418(13) . ?
C6 C7 1.332(12) . ?
C7 C8 1.451(13) . ?
C8 N3 1.363(10) . ?
C8 C9 1.428(12) . ?
C9 C10 1.500(11) . ?
C10 C15 1.394(13) . ?
C10 C11 1.401(14) . ?
C11 C12 1.409(13) . ?
C11 C16 1.503(15) . ?
C12 C13 1.358(16) . ?
C13 C14 1.367(15) . ?
C13 C17 1.533(14) . ?
C14 C15 1.395(14) . ?
C15 C18 1.528(16) . ?
Au1 Cl3 2.231(4) . ?
Au1 Cl1 2.263(5) . ?
Au1 Cl2 2.272(5) . ?
C19 Cl5 1.64(3) . ?
C19 Cl4 1.68(2) . ?
C19 Cl6 1.76(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
C9 C1 N1 127.0(8) 7_656 . ?
C9 C1 C2 127.1(8) 7_656 . ?
N1 C1 C2 105.9(8) . . ?
C3 C2 C1 109.4(8) . . ?
C2 C3 C4 108.5(9) . . ?
N2 C4 N1 125.7(8) . . ?
N2 C4 C3 126.7(9) . . ?
N1 C4 C3 107.7(8) . . ?
C4 N1 C1 108.5(7) . . ?
C4 N2 C5 125.3(8) . . ?
C4 N2 Au1 118.2(6) . . ?
C5 N2 Au1 116.5(6) . . ?
N2 C5 N3 125.6(8) . . ?
N2 C5 C6 123.3(9) . . ?
N3 C5 C6 111.1(8) . . ?
C7 C6 C5 107.2(9) . . ?
C6 C7 C8 106.6(8) . . ?
N3 C8 C9 126.0(9) . . ?
N3 C8 C7 109.9(8) . . ?
C9 C8 C7 124.1(8) . . ?
C8 N3 C5 105.2(8) . . ?
C1 C9 C8 124.1(8) 7_656 . ?
C1 C9 C10 118.2(8) 7_656 . ?
C8 C9 C10 117.6(8) . . ?
C15 C10 C11 121.6(9) . . ?
C15 C10 C9 119.5(9) . . ?
C11 C10 C9 118.9(8) . . ?
C10 C11 C12 116.8(10) . . ?
C10 C11 C16 122.0(8) . . ?
C12 C11 C16 121.1(9) . . ?
C13 C12 C11 123.5(10) . . ?
C12 C13 C14 117.3(10) . . ?
C12 C13 C17 121.3(11) . . ?
C14 C13 C17 121.4(11) . . ?
C13 C14 C15 123.9(11) . . ?
C10 C15 C14 117.0(10) . . ?
C10 C15 C18 121.6(9) . . ?
C14 C15 C18 121.4(10) . . ?
N2 Au1 Cl3 174.3(3) . . ?
N2 Au1 Cl1 95.0(3) . . ?
Cl3 Au1 Cl1 90.5(2) . . ?
N2 Au1 Cl2 84.8(2) . . ?
Cl3 Au1 Cl2 89.9(2) . . ?
Cl1 Au1 Cl2 177.3(2) . . ?
Cl5 C19 Cl4 109.3(16) . . ?
Cl5 C19 Cl6 115.3(15) . . ?
Cl4 C19 Cl6 115.2(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
C9 C1 C2 C3 -179.9(10) 7_656 . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 N2 179.5(9) . . . . ?
C2 C3 C4 N1 0.0(12) . . . . ?
N2 C4 N1 C1 179.9(9) . . . . ?
C3 C4 N1 C1 -0.6(10) . . . . ?
C9 C1 N1 C4 179.9(9) 7_656 . . . ?
C2 C1 N1 C4 0.9(10) . . . . ?
N1 C4 N2 C5 1.1(15) . . . . ?
C3 C4 N2 C5 -178.3(9) . . . . ?
N1 C4 N2 Au1 -177.1(7) . . . . ?
C3 C4 N2 Au1 3.5(13) . . . . ?
C4 N2 C5 N3 0.5(14) . . . . ?
Au1 N2 C5 N3 178.7(6) . . . . ?
C4 N2 C5 C6 178.9(9) . . . . ?
Au1 N2 C5 C6 -2.9(11) . . . . ?
N2 C5 C6 C7 -178.9(8) . . . . ?
N3 C5 C6 C7 -0.2(11) . . . . ?
C5 C6 C7 C8 0.0(10) . . . . ?
C6 C7 C8 N3 0.2(10) . . . . ?
C6 C7 C8 C9 177.7(8) . . . . ?
C9 C8 N3 C5 -177.8(8) . . . . ?
C7 C8 N3 C5 -0.3(9) . . . . ?
N2 C5 N3 C8 178.9(8) . . . . ?
C6 C5 N3 C8 0.3(10) . . . . ?
N3 C8 C9 C1 -3.0(14) . . . 7_656 ?
C7 C8 C9 C1 179.8(9) . . . 7_656 ?
N3 C8 C9 C10 177.4(8) . . . . ?
C7 C8 C9 C10 0.3(13) . . . . ?
C1 C9 C10 C15 -86.1(12) 7_656 . . . ?
C8 C9 C10 C15 93.4(11) . . . . ?
C1 C9 C10 C11 91.0(11) 7_656 . . . ?
C8 C9 C10 C11 -89.5(11) . . . . ?
C15 C10 C11 C12 -2.4(14) . . . . ?
C9 C10 C11 C12 -179.4(8) . . . . ?
C15 C10 C11 C16 -178.4(10) . . . . ?
C9 C10 C11 C16 4.6(14) . . . . ?
C10 C11 C12 C13 2.5(15) . . . . ?
C16 C11 C12 C13 178.5(10) . . . . ?
C11 C12 C13 C14 -1.4(16) . . . . ?
C11 C12 C13 C17 178.6(10) . . . . ?
C12 C13 C14 C15 0.2(18) . . . . ?
C17 C13 C14 C15 -179.8(11) . . . . ?
C11 C10 C15 C14 1.3(16) . . . . ?
C9 C10 C15 C14 178.3(10) . . . . ?
C11 C10 C15 C18 -177.3(11) . . . . ?
C9 C10 C15 C18 -0.3(16) . . . . ?
C13 C14 C15 C10 -0.2(18) . . . . ?
C13 C14 C15 C18 178.5(12) . . . . ?

_refine_diff_density_max         1.340
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_KM200915
_database_code_depnum_ccdc_archive 'CCDC 2032240'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-08 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         '0.5(C36 H32 Au2 Cl3 N6), 0.5(C H Cl3)'
_chemical_formula_sum            'C18.50 H16.50 Au Cl4.50 N3'
_chemical_formula_weight         637.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.5210(7)
_cell_length_b                   10.7731(5)
_cell_length_c                   13.0542(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.566(4)
_cell_angle_gamma                90
_cell_volume                     2038.20(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4574
_cell_measurement_theta_min      2.3470
_cell_measurement_theta_max      29.3370

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.817
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_T_min  0.35587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            14634
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4001
_reflns_number_gt                3006
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0835P)²+12.9435P] 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         4001
_refine_ls_number_parameters     299
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6800(7) 0.3771(10) 0.4611(7) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.7570(7) 0.3871(11) 0.3975(8) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.808701 0.333031 0.398893 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7433(7) 0.4857(10) 0.3358(8) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.783528 0.514116 0.286085 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6581(7) 0.5398(10) 0.3582(7) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.6204(6) 0.6437(8) 0.3150(6) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.5388(7) 0.6908(10) 0.3399(7) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.5043(8) 0.8113(11) 0.2986(8) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.533695 0.864184 0.252433 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4252(8) 0.8300(11) 0.3386(8) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.385434 0.899232 0.327042 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4100(7) 0.7227(11) 0.4048(8) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.3333(7) 0.7119(10) 0.4628(8) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.6210(6) 0.4712(8) 0.4316(6) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.567106 0.484920 0.456756 0.036 Uiso 1 1 calc R U . . .
N3 N 0.4826(6) 0.6418(8) 0.4048(6) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.2548(7) 0.8010(10) 0.4440(9) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.2536(8) 0.9118(11) 0.4968(9) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.1805(9) 0.9941(12) 0.4746(10) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.178030 1.068884 0.512909 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1132(10) 0.9711(13) 0.4008(11) 0.055(4) Uani 1 1 d . . . . .
C14 C 0.1141(8) 0.8590(13) 0.3486(10) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.064946 0.840160 0.299652 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1863(8) 0.7720(12) 0.3665(9) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.3281(9) 0.9459(13) 0.5778(9) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.314796 1.027714 0.606147 0.075 Uiso 1 1 calc R U . . .
H9 H 0.329934 0.883895 0.632875 0.075 Uiso 1 1 calc R U . . .
H10 H 0.387933 0.948101 0.547027 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0360(10) 1.0609(16) 0.3787(13) 0.072(5) Uani 1 1 d . . . . .
H11 H -0.005660 1.028474 0.323154 0.107 Uiso 1 1 calc R U . . .
H12 H 0.001938 1.072162 0.440546 0.107 Uiso 1 1 calc R U . . .
H13 H 0.061218 1.140817 0.358118 0.107 Uiso 1 1 calc R U . . .
C18 C 0.1905(9) 0.6542(12) 0.3063(10) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.137425 0.649949 0.256270 0.075 Uiso 1 1 calc R U . . .
H15 H 0.247684 0.652294 0.270271 0.075 Uiso 1 1 calc R U . . .
H16 H 0.189132 0.583077 0.353054 0.075 Uiso 1 1 calc R U . . .
Cl5 Cl 0.0245(10) 1.1162(15) 0.0743(10) 0.145(6) Uani 0.5 1 d D U P A -1
Cl6 Cl -0.0037(9) 0.8629(15) 0.0243(13) 0.139(5) Uani 0.5 1 d D U P A -1
C19 C -0.036(3) 1.011(2) -0.0043(16) 0.128(13) Uani 0.5 1 d D U P A -1
H17 H -0.103592 1.021490 0.001442 0.154 Uiso 0.5 1 calc R U P A -1
Cl7 Cl -0.0057(7) 1.0450(15) -0.1313(8) 0.124(5) Uani 0.5 1 d D U P A -1
Au1 Au 0.6867(2) 0.7267(3) 0.1950(2) 0.059(3) Uani 0.53(4) 1 d . U P B 1
Cl1 Cl 0.566(3) 0.650(4) 0.088(4) 0.048(6) Uani 0.53(4) 1 d . U P B 1
Cl2 Cl 0.7469(18) 0.818(3) 0.0594(19) 0.038(3) Uani 0.53(4) 1 d . U P B 1
Cl3 Cl 0.8106(19) 0.776(3) 0.306(2) 0.034(4) Uani 0.53(4) 1 d . U P B 1
Au2 Au 0.68688(11) 0.7253(2) 0.1965(2) 0.0204(15) Uani 0.47(4) 1 d . U P B 2
Cl8 Cl 0.762(3) 0.814(4) 0.072(3) 0.058(7) Uani 0.47(4) 1 d . U P B 2
Cl9 Cl 0.803(3) 0.801(3) 0.296(3) 0.048(6) Uani 0.47(4) 1 d . U P B 2
Cl10 Cl 0.570(3) 0.672(5) 0.092(5) 0.042(5) Uani 0.47(4) 1 d . U P B 2


_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 1.367(13) . ?
C1 C9 1.403(15) 3_666 ?
C1 C2 1.437(14) . ?
C2 C3 1.340(15) . ?
C3 C4 1.414(14) . ?
C4 N2 1.349(13) . ?
C4 N1 1.354(13) . ?
N1 C5 1.347(13) . ?
N1 Au2 2.070(9) . ?
N1 Au1 2.090(9) . ?
C5 N3 1.322(13) . ?
C5 C6 1.480(15) . ?
C6 C7 1.306(15) . ?
C7 C8 1.469(16) . ?
C8 N3 1.368(13) . ?
C8 C9 1.389(15) . ?
C9 C10 1.499(15) . ?
C10 C11 1.379(16) . ?
C10 C15 1.409(16) . ?
C11 C12 1.400(17) . ?
C11 C16 1.510(17) . ?
C12 C13 1.352(19) . ?
C13 C14 1.39(2) . ?
C13 C17 1.495(18) . ?
C14 C15 1.415(17) . ?
C15 C18 1.496(18) . ?
Cl5 C19 1.73(2) . ?
Cl6 C19 1.70(2) . ?
C19 Cl7 1.78(2) . ?
Au1 Cl2 2.25(2) . ?
Au1 Cl3 2.30(3) . ?
Au1 Cl1 2.33(5) . ?
Au2 Cl10 2.19(5) . ?
Au2 Cl9 2.22(4) . ?
Au2 Cl8 2.23(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
N2 C1 C9 126.4(9) . 3_666 ?
N2 C1 C2 106.1(9) . . ?
C9 C1 C2 127.4(10) 3_666 . ?
C3 C2 C1 108.4(10) . . ?
C2 C3 C4 107.5(10) . . ?
N2 C4 N1 125.4(9) . . ?
N2 C4 C3 108.4(9) . . ?
N1 C4 C3 126.2(9) . . ?
C5 N1 C4 123.4(9) . . ?
C5 N1 Au2 118.6(7) . . ?
C4 N1 Au2 117.8(7) . . ?
C5 N1 Au1 118.2(7) . . ?
C4 N1 Au1 118.2(7) . . ?
N3 C5 N1 126.2(10) . . ?
N3 C5 C6 112.0(9) . . ?
N1 C5 C6 121.7(10) . . ?
C7 C6 C5 106.0(10) . . ?
C6 C7 C8 106.4(10) . . ?
N3 C8 C9 126.2(10) . . ?
N3 C8 C7 110.9(9) . . ?
C9 C8 C7 122.8(10) . . ?
C8 C9 C1 126.4(10) . 3_666 ?
C8 C9 C10 119.0(9) . . ?
C1 C9 C10 114.6(9) 3_666 . ?
C4 N2 C1 109.6(9) . . ?
C5 N3 C8 104.6(9) . . ?
C11 C10 C15 121.4(11) . . ?
C11 C10 C9 120.3(10) . . ?
C15 C10 C9 118.1(10) . . ?
C10 C11 C12 118.5(12) . . ?
C10 C11 C16 122.0(11) . . ?
C12 C11 C16 119.5(11) . . ?
C13 C12 C11 122.5(13) . . ?
C12 C13 C14 118.8(12) . . ?
C12 C13 C17 121.2(14) . . ?
C14 C13 C17 119.9(14) . . ?
C13 C14 C15 121.7(13) . . ?
C10 C15 C14 117.0(12) . . ?
C10 C15 C18 121.0(10) . . ?
C14 C15 C18 122.0(11) . . ?
Cl6 C19 Cl5 111.4(17) . . ?
Cl6 C19 Cl7 108.6(18) . . ?
Cl5 C19 Cl7 105.9(16) . . ?
N1 Au1 Cl2 175.4(8) . . ?
N1 Au1 Cl3 90.3(7) . . ?
Cl2 Au1 Cl3 93.9(11) . . ?
N1 Au1 Cl1 86.2(13) . . ?
Cl2 Au1 Cl1 89.9(15) . . ?
Cl3 Au1 Cl1 172.6(14) . . ?
N1 Au2 Cl10 88.5(16) . . ?
N1 Au2 Cl9 95.3(9) . . ?
Cl10 Au2 Cl9 173.5(17) . . ?
N1 Au2 Cl8 178.5(11) . . ?
Cl10 Au2 Cl8 93.0(18) . . ?
Cl9 Au2 Cl8 83.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 1.6(12) . . . . ?
C9 C1 C2 C3 -179.2(10) 3_666 . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C2 C3 C4 N2 -1.2(12) . . . . ?
C2 C3 C4 N1 177.8(10) . . . . ?
N2 C4 N1 C5 -1.0(16) . . . . ?
C3 C4 N1 C5 -179.9(10) . . . . ?
N2 C4 N1 Au2 -175.9(8) . . . . ?
C3 C4 N1 Au2 5.3(14) . . . . ?
N2 C4 N1 Au1 -175.7(8) . . . . ?
C3 C4 N1 Au1 5.4(14) . . . . ?
C4 N1 C5 N3 -3.1(16) . . . . ?
Au2 N1 C5 N3 171.7(8) . . . . ?
Au1 N1 C5 N3 171.6(8) . . . . ?
C4 N1 C5 C6 173.8(10) . . . . ?
Au2 N1 C5 C6 -11.4(13) . . . . ?
Au1 N1 C5 C6 -11.5(13) . . . . ?
N3 C5 C6 C7 -1.8(13) . . . . ?
N1 C5 C6 C7 -179.1(10) . . . . ?
C5 C6 C7 C8 0.2(12) . . . . ?
C6 C7 C8 N3 1.3(13) . . . . ?
C6 C7 C8 C9 178.1(10) . . . . ?
N3 C8 C9 C1 6.4(18) . . . 3_666 ?
C7 C8 C9 C1 -169.9(10) . . . 3_666 ?
N3 C8 C9 C10 -172.8(10) . . . . ?
C7 C8 C9 C10 10.9(16) . . . . ?
N1 C4 N2 C1 -176.7(9) . . . . ?
C3 C4 N2 C1 2.3(11) . . . . ?
C9 C1 N2 C4 178.4(10) 3_666 . . . ?
C2 C1 N2 C4 -2.4(11) . . . . ?
N1 C5 N3 C8 179.7(10) . . . . ?
C6 C5 N3 C8 2.6(11) . . . . ?
C9 C8 N3 C5 -179.1(10) . . . . ?
C7 C8 N3 C5 -2.4(11) . . . . ?
C8 C9 C10 C11 -89.3(14) . . . . ?
C1 C9 C10 C11 91.4(13) 3_666 . . . ?
C8 C9 C10 C15 86.6(13) . . . . ?
C1 C9 C10 C15 -92.7(12) 3_666 . . . ?
C15 C10 C11 C12 2.3(17) . . . . ?
C9 C10 C11 C12 178.0(10) . . . . ?
C15 C10 C11 C16 -178.1(11) . . . . ?
C9 C10 C11 C16 -2.4(17) . . . . ?
C10 C11 C12 C13 -2.6(18) . . . . ?
C16 C11 C12 C13 177.8(12) . . . . ?
C11 C12 C13 C14 3.4(19) . . . . ?
C11 C12 C13 C17 -179.9(12) . . . . ?
C12 C13 C14 C15 -3.9(18) . . . . ?
C17 C13 C14 C15 179.4(12) . . . . ?
C11 C10 C15 C14 -2.7(17) . . . . ?
C9 C10 C15 C14 -178.5(10) . . . . ?
C11 C10 C15 C18 177.2(12) . . . . ?
C9 C10 C15 C18 1.4(17) . . . . ?
C13 C14 C15 C10 3.5(17) . . . . ?
C13 C14 C15 C18 -176.4(12) . . . . ?

_refine_diff_density_max         3.015
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.229

